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C
20
H
10
uid
159
id
19025
symmetry
C
5v
scaling factor
0.958
C
20
H
12
uid
343
id
19206
symmetry
C
2v
scaling factor
0.958
C
20
H
12
uid
345
id
19208
symmetry
C
s
scaling factor
0.958
C
20
H
12
uid
389
id
19250
symmetry
C
s
scaling factor
0.958
C
20
H
12
uid
391
id
19252
symmetry
C
s
scaling factor
0.958
C
20
H
12
uid
393
id
19254
symmetry
C
2v
scaling factor
0.958
C
20
H
12
uid
395
id
19256
symmetry
C
s
scaling factor
0.958
C
20
H
14
uid
344
id
19207
symmetry
C
1
scaling factor
0.958
C
20
H
14
uid
346
id
19209
symmetry
C
1
scaling factor
0.958
C
20
H
14
uid
358
id
19221
symmetry
D
3h
scaling factor
0.958
C
20
H
16
uid
347
id
19210
symmetry
C
1
scaling factor
0.958
C
20
H
10
+
uid
161
id
19027
symmetry
C
1
scaling factor
0.958
C
20
H
12
+
uid
367
id
19230
symmetry
C
2v
scaling factor
0.958
C
20
H
12
+
uid
369
id
19232
symmetry
C
s
scaling factor
0.958
C
20
H
12
+
uid
390
id
19251
symmetry
C
s
scaling factor
0.958
C
20
H
12
+
uid
392
id
19253
symmetry
C
s
scaling factor
0.958
C
20
H
12
+
uid
394
id
19255
symmetry
C
2v
scaling factor
0.958
C
20
H
12
+
uid
396
id
19257
symmetry
C
s
scaling factor
0.958
C
20
H
14
+
uid
368
id
19231
symmetry
C
1
scaling factor
0.958
C
20
H
14
+
uid
370
id
19233
symmetry
C
1
scaling factor
0.958
C
20
H
14
+
uid
373
id
19235
symmetry
C
1
scaling factor
0.958
C
21
H
13
N
uid
303
id
19167
symmetry
C
s
scaling factor
0.958
C
21
H
13
N
uid
309
id
19173
symmetry
C
2v
scaling factor
0.958
C
21
H
13
N
uid
311
id
19175
symmetry
C
2v
scaling factor
0.958
C
21
H
13
N
+
uid
304
id
19168
symmetry
C
s
scaling factor
0.958
C
21
H
13
N
+
uid
310
id
19174
symmetry
C
2v
scaling factor
0.958
C
21
H
13
N
+
uid
313
id
19176
symmetry
C
2v
scaling factor
0.958
C
22
H
12
uid
284
id
19148
symmetry
C
s
scaling factor
0.958
C
22
H
14
uid
301
id
19165
symmetry
C
s
scaling factor
0.958
C
22
H
14
uid
305
id
19169
symmetry
C
2v
scaling factor
0.958
C
22
H
14
uid
307
id
19171
symmetry
D
2h
scaling factor
0.958
C
22
H
16
uid
356
id
19219
symmetry
C
2h
scaling factor
0.958
C
22
H
14
+
uid
302
id
19166
symmetry
C
s
scaling factor
0.958
C
22
H
14
+
uid
306
id
19170
symmetry
C
2v
scaling factor
0.958
C
22
H
14
+
uid
308
id
19172
symmetry
D
2h
scaling factor
0.958
C
22
H
16
+
uid
371
id
19234
symmetry
C
2h
scaling factor
0.958
C
23
H
11
N
uid
223
id
19089
symmetry
C
s
scaling factor
0.958
C
23
H
12
N
uid
226
id
19092
symmetry
C
2v
scaling factor
0.958
C
23
H
12
N
uid
229
id
19095
symmetry
C
2v
scaling factor
0.958
C
23
H
13
N
uid
227
id
19093
symmetry
C
s
scaling factor
0.958
C
23
H
13
N
uid
230
id
19096
symmetry
C
s
scaling factor
0.958
C
23
H
13
N
uid
231
id
19097
symmetry
C
1
scaling factor
0.958
C
23
H
13
N
uid
232
id
19098
symmetry
C
s
scaling factor
0.958
C
23
H
11
N
+
uid
224
id
19090
symmetry
C
s
scaling factor
0.958
C
23
H
12
N
+
uid
225
id
19091
symmetry
C
s
scaling factor
0.958
C
23
H
12
N
+
uid
228
id
19094
symmetry
C
2v
scaling factor
0.958
C
23
H
12
N
+
uid
233
id
19099
symmetry
C
2v
scaling factor
0.958
C
24
H
12
-
uid
29
id
18896
symmetry
D
2h
scaling factor
0.958
C
24
H
13
-
uid
30
id
18897
symmetry
C
s
scaling factor
0.958
C
24
H
14
-
uid
550
id
19410
symmetry
D
2h
scaling factor
0.958
C
24
H
12
uid
18
id
18887
symmetry
D
6h
scaling factor
0.958
C
24
H
12
Fe
uid
21
id
17895
symmetry
C
2v
scaling factor
0.958
C
24
H
12
Fe
uid
20
id
17894
symmetry
C
s
scaling factor
0.958
C
24
H
14
uid
204
id
19070
symmetry
C
s
scaling factor
0.958
C
24
H
14
uid
206
id
19072
symmetry
C
s
scaling factor
0.958
C
24
H
14
uid
208
id
19074
symmetry
C
1
scaling factor
0.958
C
24
H
14
uid
538
id
19399
symmetry
C
2v
scaling factor
0.958
C
24
H
16
uid
378
id
19239
symmetry
C
2h
scaling factor
0.958
C
24
H
16
uid
379
id
19240
symmetry
C
1
scaling factor
0.958
C
24
H
16
uid
380
id
19241
symmetry
C
i
scaling factor
0.958
C
24
H
16
uid
381
id
19242
symmetry
C
1
scaling factor
0.958
C
24
H
24
uid
357
id
19220
symmetry
C
2h
scaling factor
0.958
C
24
H
12
+
uid
19
id
18888
symmetry
C
2h
scaling factor
0.958
C
24
H
13
+
uid
34
id
18900
symmetry
C
s
scaling factor
0.958
C
24
H
12
Mg
+
uid
26
id
18893
symmetry
C
s
scaling factor
0.958
C
24
H
12
Mg
+
uid
25
id
18892
symmetry
C
6v
scaling factor
0.958
C
24
H
12
Fe
+
uid
24
id
18891
symmetry
C
1
scaling factor
0.958
C
24
H
12
Fe
+
uid
22
id
18889
symmetry
C
2v
scaling factor
0.958
C
24
H
14
+
uid
205
id
19071
symmetry
C
s
scaling factor
0.958
C
24
H
14
+
uid
207
id
19073
symmetry
C
s
scaling factor
0.958
C
24
H
14
+
uid
209
id
19075
symmetry
C
1
scaling factor
0.958
C
24
H
14
+
uid
549
id
19409
symmetry
D
2h
scaling factor
0.958
C
24
H
23
+
uid
584
id
19442
symmetry
C
1
scaling factor
0.958
C
24
H
12
+2
uid
32
id
17310
symmetry
C
2h
scaling factor
0.958
C
24
H
12
+2
uid
31
id
18898
symmetry
D
2h
scaling factor
0.958
C
24
H
12
Mg
+2
uid
28
id
18895
symmetry
C
s
scaling factor
0.958
C
24
H
12
Mg
+2
uid
27
id
18894
symmetry
C
6v
scaling factor
0.958
C
24
H
12
Fe
+2
uid
23
id
18890
symmetry
C
2
scaling factor
0.958
C
24
H
14
+2
uid
33
id
18899
symmetry
C
1
scaling factor
0.958
C
25
H
14
uid
314
id
19177
symmetry
C
1
scaling factor
0.958
C
25
H
14
+
uid
315
id
19178
symmetry
C
1
scaling factor
0.958
C
27
H
13
-
uid
74
id
18940
symmetry
C
2v
scaling factor
0.958
C
27
H
13
uid
66
id
18932
symmetry
C
2v
scaling factor
0.958
C
27
H
14
uid
67
id
18933
symmetry
C
s
scaling factor
0.958
C
27
H
14
uid
68
id
18934
symmetry
C
s
scaling factor
0.958
C
27
H
14
uid
69
id
18935
symmetry
C
s
scaling factor
0.958
C
27
H
14
uid
70
id
18936
symmetry
C
s
scaling factor
0.958
C
27
H
14
uid
71
id
18937
symmetry
C
s
scaling factor
0.958
C
27
H
14
uid
72
id
18938
symmetry
C
s
scaling factor
0.958
C
27
H
14
uid
73
id
18939
symmetry
C
2v
scaling factor
0.958
C
27
H
13
+
uid
65
id
18931
symmetry
C
2v
scaling factor
0.958
C
27
H
13
+2
uid
75
id
18941
symmetry
C
2v
scaling factor
0.958
C
28
H
16
uid
537
id
19398
symmetry
C
2v
scaling factor
0.958
C
28
H
16
+
uid
548
id
19408
symmetry
C
1
scaling factor
0.958
C
30
H
14
uid
152
id
19018
symmetry
D
2h
scaling factor
0.958
C
30
H
14
+
uid
153
id
19019
symmetry
D
2h
scaling factor
0.958
C
31
H
14
Si
uid
251
id
19117
symmetry
C
s
scaling factor
0.958
C
31
H
14
N
+
uid
242
id
19108
symmetry
C
2v
scaling factor
0.958
C
31
H
14
N
+
uid
243
id
19109
symmetry
C
s
scaling factor
0.958
C
31
H
14
N
+
uid
244
id
19110
symmetry
C
s
scaling factor
0.958
C
31
H
14
N
+
uid
245
id
19111
symmetry
C
2v
scaling factor
0.958
C
31
H
14
N
+
uid
246
id
19112
symmetry
C
s
scaling factor
0.958
C
31
H
14
N
+
uid
247
id
19113
symmetry
C
s
scaling factor
0.958
C
31
H
14
N
+
uid
248
id
19114
symmetry
C
s
scaling factor
0.958
C
31
H
14
N
+
uid
249
id
19115
symmetry
C
s
scaling factor
0.958
C
31
H
14
N
+
uid
250
id
19116
symmetry
C
s
scaling factor
0.958
C
31
H
14
Si
+
uid
252
id
19118
symmetry
C
s
scaling factor
0.958
C
32
H
14
-
uid
11
id
18880
symmetry
D
2h
scaling factor
0.958
C
32
H
14
-
uid
593
id
19451
symmetry
C
2v
scaling factor
0.958
C
32
H
18
-
uid
545
id
19405
symmetry
C
2v
scaling factor
0.958
C
32
H
18
-
uid
547
id
19407
symmetry
C
2v
scaling factor
0.958
C
32
H
14
uid
4
id
18873
symmetry
D
2h
scaling factor
0.958
C
32
H
14
uid
591
id
19449
symmetry
C
2v
scaling factor
0.958
C
32
H
18
uid
535
id
19396
symmetry
C
s
scaling factor
0.958
C
32
H
18
uid
536
id
19397
symmetry
C
2v
scaling factor
0.958
C
32
H
14
+
uid
5
id
18874
symmetry
D
2h
scaling factor
0.958
C
32
H
14
+
uid
592
id
19450
symmetry
C
2v
scaling factor
0.958
C
32
H
15
+
uid
9
id
18878
symmetry
C
s
scaling factor
0.958
C
32
H
15
+
uid
8
id
18877
symmetry
C
s
scaling factor
0.958
C
32
H
15
+
uid
7
id
18876
symmetry
C
s
scaling factor
0.958
C
32
H
15
+
uid
6
id
18875
symmetry
C
2v
scaling factor
0.958
C
32
H
14
Mg
+
uid
570
id
19428
symmetry
C
s
scaling factor
0.958
C
32
H
14
Mg
+
uid
571
id
19429
symmetry
C
s
scaling factor
0.958
C
32
H
14
Mg
+
uid
572
id
19430
symmetry
C
1
scaling factor
0.958
C
32
H
14
Mg
+
uid
573
id
19431
symmetry
C
s
scaling factor
0.958
C
32
H
18
+
uid
544
id
19404
symmetry
C
2v
scaling factor
0.958
C
32
H
18
+
uid
546
id
19406
symmetry
C
2v
scaling factor
0.958
C
32
H
14
+2
uid
10
id
18879
symmetry
D
2h
scaling factor
0.958
C
34
H
16
-
uid
127
id
18993
symmetry
C
s
scaling factor
0.958
C
34
H
16
uid
125
id
18991
symmetry
C
s
scaling factor
0.958
C
34
H
16
+
uid
126
id
18992
symmetry
C
s
scaling factor
0.958
C
36
H
16
-
uid
130
id
18996
symmetry
C
2v
scaling factor
0.958
C
36
H
20
-
uid
543
id
19403
symmetry
C
2v
scaling factor
0.958
C
36
H
16
uid
128
id
18994
symmetry
C
2v
scaling factor
0.958
C
36
H
16
uid
154
id
19020
symmetry
C
2h
scaling factor
0.958
C
36
H
20
uid
534
id
19395
symmetry
C
s
scaling factor
0.958
C
36
H
16
+
uid
129
id
18995
symmetry
C
2v
scaling factor
0.958
C
36
H
16
+
uid
155
id
19021
symmetry
C
2h
scaling factor
0.958
C
36
H
20
+
uid
542
id
19402
symmetry
C
s
scaling factor
0.958
C
40
H
16
-
uid
627
id
19485
symmetry
D
2h
scaling factor
0.958
C
40
H
18
-
uid
133
id
18999
symmetry
C
2v
scaling factor
0.958
C
40
H
22
-
uid
541
id
19401
symmetry
D
2h
scaling factor
0.958
C
40
H
16
uid
625
id
19483
symmetry
D
2h
scaling factor
0.958
C
40
H
18
uid
131
id
18997
symmetry
C
2v
scaling factor
0.958
C
40
H
18
uid
555
id
19413
symmetry
C
2h
scaling factor
0.958
C
40
H
22
uid
533
id
19394
symmetry
C
2v
scaling factor
0.958
C
40
H
16
+
uid
626
id
19484
symmetry
D
2h
scaling factor
0.958
C
40
H
18
+
uid
132
id
18998
symmetry
C
2v
scaling factor
0.958
C
40
H
18
+
uid
556
id
19414
symmetry
C
2h
scaling factor
0.958
C
40
H
22
+
uid
540
id
19400
symmetry
C
2v
scaling factor
0.958
C
42
H
18
-
uid
136
id
19002
symmetry
C
2v
scaling factor
0.958
C
42
H
22
-
uid
139
id
19005
symmetry
C
s
scaling factor
0.958
C
42
H
22
-
uid
157
id
19023
symmetry
D
2h
scaling factor
0.958
C
42
H
16
uid
620
id
19478
symmetry
D
2h
scaling factor
0.958
C
42
H
18
uid
105
id
18971
symmetry
C
1
scaling factor
0.958
C
42
H
18
uid
134
id
19000
symmetry
C
2v
scaling factor
0.958
C
42
H
22
uid
137
id
19003
symmetry
C
s
scaling factor
0.958
C
42
H
22
uid
156
id
19022
symmetry
D
2h
scaling factor
0.958
C
42
H
18
+
uid
106
id
18972
symmetry
D
2
scaling factor
0.958
C
42
H
18
+
uid
135
id
19001
symmetry
C
2v
scaling factor
0.958
C
42
H
22
+
uid
138
id
19004
symmetry
C
s
scaling factor
0.958
C
42
H
22
+
uid
158
id
19024
symmetry
D
2h
scaling factor
0.958
C
42
H
18
+2
uid
107
id
18973
symmetry
C
1
scaling factor
0.958
C
44
H
20
-
uid
142
id
19008
symmetry
C
2v
scaling factor
0.958
C
44
H
20
uid
140
id
19006
symmetry
C
2v
scaling factor
0.958
C
44
H
20
+
uid
141
id
19007
symmetry
C
2v
scaling factor
0.958
C
47
H
17
-
uid
87
id
18953
symmetry
C
2v
scaling factor
0.958
C
47
H
17
uid
76
id
18942
symmetry
C
2v
scaling factor
0.958
C
47
H
18
uid
78
id
18944
symmetry
C
s
scaling factor
0.958
C
47
H
18
uid
79
id
18945
symmetry
C
2v
scaling factor
0.958
C
47
H
18
uid
80
id
18946
symmetry
C
s
scaling factor
0.958
C
47
H
18
uid
81
id
18947
symmetry
C
s
scaling factor
0.958
C
47
H
18
uid
82
id
18948
symmetry
C
s
scaling factor
0.958
C
47
H
18
uid
83
id
18949
symmetry
C
s
scaling factor
0.958
C
47
H
18
uid
84
id
18950
symmetry
C
s
scaling factor
0.958
C
47
H
18
uid
85
id
18951
symmetry
C
s
scaling factor
0.958
C
47
H
18
uid
86
id
18952
symmetry
C
s
scaling factor
0.958
C
47
H
17
+
uid
77
id
18943
symmetry
C
2v
scaling factor
0.958
C
47
H
17
+2
uid
193
id
19059
symmetry
C
2v
scaling factor
0.958
C
47
H
17
+3
uid
194
id
19060
symmetry
C
2v
scaling factor
0.958
C
48
H
18
-
uid
637
id
19495
symmetry
D
2h
scaling factor
0.958
C
48
H
20
-
uid
104
id
18970
symmetry
D
2
scaling factor
0.958
C
48
H
20
-
uid
148
id
19014
symmetry
C
2v
scaling factor
0.958
C
48
H
22
-
uid
145
id
19011
symmetry
C
2v
scaling factor
0.958
C
48
H
18
uid
35
id
18901
symmetry
D
2h
scaling factor
0.958
C
48
H
18
uid
635
id
19493
symmetry
D
2h
scaling factor
0.958
C
48
H
20
uid
100
id
18966
symmetry
D
2h
scaling factor
0.958
C
48
H
20
uid
146
id
19012
symmetry
C
2v
scaling factor
0.958
C
48
H
22
uid
143
id
19009
symmetry
C
2v
scaling factor
0.958
C
48
H
18
+
uid
36
id
18902
symmetry
D
2h
scaling factor
0.958
C
48
H
18
+
uid
636
id
19494
symmetry
D
2h
scaling factor
0.958
C
48
H
20
+
uid
101
id
18967
symmetry
D
2h
scaling factor
0.958
C
48
H
20
+
uid
147
id
19013
symmetry
C
2v
scaling factor
0.958
C
48
H
22
+
uid
144
id
19010
symmetry
C
2v
scaling factor
0.958
C
48
H
20
+2
uid
102
id
18968
symmetry
D
2
scaling factor
0.958
C
48
H
20
+3
uid
103
id
18969
symmetry
C
2
scaling factor
0.958
C
50
H
22
-
uid
151
id
19017
symmetry
C
s
scaling factor
0.958
C
50
H
22
uid
149
id
19015
symmetry
C
s
scaling factor
0.958
C
50
H
18
+
uid
43
id
18909
symmetry
C
s
scaling factor
0.958
C
50
H
22
+
uid
150
id
19016
symmetry
C
s
scaling factor
0.958
C
52
H
18
+
uid
42
id
18908
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+
uid
254
id
19120
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+
uid
256
id
19122
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+
uid
258
id
19124
symmetry
D
2h
scaling factor
0.958
C
52
H
18
N
2
+
uid
260
id
19126
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+
uid
262
id
19128
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+
uid
264
id
19130
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+2
uid
253
id
19119
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+2
uid
255
id
19121
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+2
uid
257
id
19123
symmetry
D
2h
scaling factor
0.958
C
52
H
18
N
2
+2
uid
259
id
19125
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+2
uid
261
id
19127
symmetry
C
s
scaling factor
0.958
C
52
H
18
N
2
+2
uid
263
id
19129
symmetry
C
s
scaling factor
0.958
C
53
H
17
O
+
uid
240
id
19106
symmetry
C
s
scaling factor
0.958
C
53
H
17
O
+
uid
241
id
19107
symmetry
C
2v
scaling factor
0.958
C
53
H
18
N
+
uid
234
id
19100
symmetry
C
2v
scaling factor
0.958
C
53
H
18
N
+
uid
235
id
19101
symmetry
C
s
scaling factor
0.958
C
53
H
18
N
+
uid
236
id
19102
symmetry
C
2v
scaling factor
0.958
C
53
H
18
N
+
uid
237
id
19103
symmetry
C
2v
scaling factor
0.958
C
53
H
18
N
+
uid
238
id
19104
symmetry
C
s
scaling factor
0.958
C
53
H
18
N
+
uid
239
id
19105
symmetry
C
s
scaling factor
0.958
C
54
H
18
-
uid
46
id
18912
symmetry
D
2h
scaling factor
0.958
C
54
H
19
-
uid
48
id
18914
symmetry
C
s
scaling factor
0.958
C
54
H
19
-
uid
47
id
18913
symmetry
C
2v
scaling factor
0.958
C
54
H
18
uid
37
id
18903
symmetry
D
6h
scaling factor
0.958
C
54
H
17
+
uid
39
id
18905
symmetry
C
2
scaling factor
0.958
C
54
H
18
+
uid
38
id
18904
symmetry
C
2h
scaling factor
0.958
C
54
H
19
+
uid
41
id
18907
symmetry
C
2v
scaling factor
0.958
C
54
H
19
+
uid
40
id
18906
symmetry
C
s
scaling factor
0.958
C
54
H
18
Fe
+
uid
557
id
19415
symmetry
C
1
scaling factor
0.958
C
54
H
18
Fe
+
uid
558
id
19416
symmetry
C
1
scaling factor
0.958
C
54
H
18
Fe
+
uid
559
id
19417
symmetry
C
s
scaling factor
0.958
C
54
H
18
Fe
+
uid
560
id
19418
symmetry
C
s
scaling factor
0.958
C
54
H
18
Mg
+
uid
574
id
19432
symmetry
C
6v
scaling factor
0.958
C
54
H
18
Mg
+
uid
575
id
19433
symmetry
C
s
scaling factor
0.958
C
54
H
18
Mg
+
uid
576
id
19434
symmetry
C
s
scaling factor
0.958
C
54
H
18
Mg
+
uid
577
id
19435
symmetry
C
s
scaling factor
0.958
C
54
H
21
+
uid
212
id
19078
symmetry
C
s
scaling factor
0.958
C
54
H
21
+
uid
213
id
19079
symmetry
C
1
scaling factor
0.958
C
54
H
21
+
uid
214
id
19080
symmetry
C
1
scaling factor
0.958
C
54
H
35
+
uid
585
id
19443
symmetry
C
1
scaling factor
0.958
C
54
H
35
+
uid
586
id
19444
symmetry
C
2
scaling factor
0.958
C
54
H
18
+2
uid
44
id
18910
symmetry
C
2h
scaling factor
0.958
C
54
H
19
+2
uid
195
id
19061
symmetry
C
2v
scaling factor
0.958
C
54
H
19
+2
uid
197
id
19063
symmetry
C
s
scaling factor
0.958
C
54
H
18
+3
uid
45
id
18911
symmetry
C
2h
scaling factor
0.958
C
54
H
19
+3
uid
196
id
19062
symmetry
C
2v
scaling factor
0.958
C