Newer
Older
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
!BIOSYM forcefield 1
#version pcff.frc 1.0 1-July-91
#version pcff.frc 2.0 1-March-92
#version pcff.frc 2.1 1-October-93
#version pcff.frc 2.2 1-November-94
#version pcff.frc 3.0 1-March-95
#version pcff.frc 3.1 1-April-96
#version pcff.frc 4.0 8-October-13
#define cff91
!Ver Ref Function Label
!--- --- ------------------------------ ------
1.0 1 atom_types cff91
1.0 1 equivalence cff91
2.0 1 auto_equivalence cff91_auto
2.0 1 bond_increments cff91_auto
2.0 1 quadratic_bond cff91_auto
1.0 1 quartic_bond cff91
2.0 1 quadratic_angle cff91_auto
1.0 1 quartic_angle cff91
2.0 1 torsion_1 cff91_auto
1.0 1 torsion_3 cff91
2.0 2 wilson_out_of_plane cff91 cff91_auto
2.0 1 nonbond(9-6) cff91
1.0 1 bond-bond cff91
1.0 1 bond-bond_1_3 cff91
1.0 1 bond-angle cff91
1.0 1 angle-angle cff91
1.0 1 end_bond-torsion_3 cff91
1.0 1 middle_bond-torsion_3 cff91
1.0 1 angle-torsion_3 cff91
1.0 1 angle-angle-torsion_1 cff91
1.0 1 torsion-torsion_1 cff91
#atom_types cff91
> Atom type definitions for any variant of cff91
> Masses from CRC 1973/74 pages B-250.
!Ver Ref Type Mass Element connection Comment
!--- --- ----- ---------- ------- ---------- ---------------------------
2.1 11 Ag 107.86800 Ag 0 Silver metal
2.1 11 Al 26.98200 Al 0 Aluminium metal
2.1 11 Au 196.96700 Au 0 Gold metal
1.0 1 Br 79.90900 Br 1 bromine ion
1.0 1 Cl 35.45300 Cl 1 chlorine ion
2.1 11 Cr 51.99600 Cr 0 Chromium metal
2.1 11 Cu 63.54600 Cu 0 Copper metal
2.1 11 Fe 55.84700 Fe 0 Iron metal
2.1 11 K 39.10200 K 0 Potassium metal
2.1 11 Li 6.94000 Li 0 Lithium metal
2.1 11 Mo 95.94000 Mo 0 Molybdenum metal
2.1 11 Na 22.99000 Na 0 Sodium metal
2.1 11 Ni 58.71000 Ni 0 Nickel metal
2.1 11 Pb 207.20000 Pb 0 Lead metal
2.1 11 Pd 106.40000 Pd 0 Palladium metal
2.1 11 Pt 195.09000 Pt 0 Platinum metal
2.1 11 Sn 118.69000 Sn 0 Tin metal
2.1 11 W 183.85000 W 0 Tungsten metal
2.1 8 ar 39.94400 Ar 0 Argon
3.0 10 az 26.98200 Al 4 aluminium atom in zeolites
1.0 1 br 79.90900 Br 1 bromine atom
1.0 1 c 12.01115 C 4 generic SP3 carbon
1.0 1 c+ 12.01115 C 3 C in guanidinium group
1.0 1 c- 12.01115 C 3 C in charged carboxylate
1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies
1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's
1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy
1.0 1 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens
1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring
1.0 1 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens
1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring
1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring
1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon
1.0 1 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon
1.0 1 c=2 12.01115 C 3 non aromatic doubly bonded carbon
2.1 8 c_0 12.01115 C 3 carbonyl carbon of aldehydes, ketones
2.1 8 c_1 12.01115 C 3 carbonyl carbon of acid, ester, amide
2.1 8 c_2 12.01100 C 3 carbonyl carbon of carbamate, urea
1.0 1 c_a 12.01115 C 4 general amino acid alpha carbon (sp3)
1.0 1 ca+ 40.08000 Ca 1 calcium ion
1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine
1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+)
1.0 1 cl 35.45300 Cl 1 chlorine atom
1.0 1 co 12.01115 C 4 sp3 carbon in acetals
1.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen
1.0 1 cp 12.01115 C 3 sp2 aromatic carbon
1.0 1 cr 12.01115 C 3 C in neutral arginine
1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S
1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond
2.0 5 cz 12.01100 C 3 carbonyl carbon of carbonate
1.0 1 dw 2.01400 D 1 deuterium in heivy water
2.1 8 f 18.99840 F 1 fluorine atom
1.0 1 h 1.00797 H 1 generic hydrogen bound to C, Si,or H
1.0 1 h* 1.00797 H 1 hydrogen bonded to nitrogen, Oxygen
1.0 1 h+ 1.00797 H 1 charged hydrogen in cations
3.0 10 hb 1.00782 H 1 hydrogen atom in bridging hydroxyl group
1.0 1 hc 1.00797 H 1 hydrogen bonded to carbon
2.1 8 he 4.00300 He 0 Helium
1.0 1 hi 1.00797 H 1 Hydrogen in charged imidazole ring
1.0 1 hn 1.00797 H 1 hydrogen bonded to nitrogen
2.1 8 hn2 1.00800 H 1 amino hydrogen
1.0 1 ho 1.00797 H 1 hydrogen bonded to oxygen
2.1 8 ho2 1.00800 H 1 hydroxyl hydrogen
3.0 10 hoa 1.00782 H 1 hydrogen atom in terminal hydroxyl group on aluminium
3.0 10 hos 1.00782 H 1 hydrogen atom in terminal hydroxyl group on silicon
1.0 1 hp 1.00797 H 1 hydrogen bonded to phosphorus
1.0 1 hs 1.00797 H 1 hydrogen bonded to sulfur
2.2 9 hsi 1.00800 H 1 silane hydrogen
1.0 1 hw 1.00797 H 1 hydrogen in water
1.0 1 i 126.90440 I 1 iodine atom
2.1 8 kr 83.80000 Kr 0 Krypton
1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids))
1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines
1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine
1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring
1.0 1 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring
1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines
1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring
1.0 1 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring
1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen
1.0 1 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon
1.0 1 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen
1.0 1 n_2 14.01000 N 3 nitrogen of urethane
1.0 1 na 14.00670 N 3 sp3 nitrogen in amines
1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines
2.1 8 ne 20.18300 Ne 0 Neon
1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5 or 6 membered ring
1.0 1 nh+ 14.00670 N 3 protonated nitrogen in 6 membered ring
1.0 1 nho 14.00670 N 3 sp2 nitrogen in 6 membered ring next to a carbonyl
1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring
1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines
1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring
1.0 1 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond
1.0 1 nz 14.00670 N 1 sp3 nitrogen bonded to two atoms
1.0 1 o 15.99940 O 2 generic SP3 oxygen
1.0 1 o* 15.99940 O 2 oxygen in water
1.0 1 o- 15.99940 O 1 partial double oxygen
1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring
1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring
2.1 8 o= 15.99940 O 1 oxygen double bonded to O, C, S, N, P
2.1 8 o_1 15.99940 O 1 oxygen in carbonyl group
2.1 8 o_2 15.99940 O 2 ester oxygen
3.0 10 oah 15.99491 O 2 oxygen atom in terminal hydroxyl group on aluminium
3.0 10 oas 15.99491 O 2 oxygen atom between aluminium and silicon
3.0 10 ob 15.99491 O 3 oxygen atom in bridging hydroxyl group
1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals
1.0 1 oe 15.99940 O 2 sp3 oxygen in ester
1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen
2.0 5 oo 15.99940 O 1 oxygen in carbonyl group, carbonate only
1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring
3.0 10 osh 15.99491 O 2 oxygen atom in terminal hydroxyl group on silicon
1.0 1 osi 16.00000 O 2 siloxane oxygen
3.0 10 oss 15.99491 O 2 oxygen atom between two silicons
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
2.0 5 oz 15.99940 O 2 ester oxygen in carbonate
1.0 1 p 30.97380 P 4 general phosphorous atom
1.0 1 p= 30.97380 P 5 phosphazene phosphorous atom
1.0 1 s 32.06400 S 2 sp3 sulfur
1.0 1 s' 32.06400 S 1 S in thioketone group
1.0 1 s- 32.06400 S 1 partial double sulfur
1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides
1.0 1 s3e 32.06400 S 2 sulfur in three membered ring
1.0 1 s4e 32.06400 S 2 sulfur in four membered ring
1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group
1.0 1 sf 32.06400 S 1 S in sulfonate group
1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
1.0 1 si 28.08600 Si 4 silicon atom
1.0 1 sio 28.08600 Si 4 siloxane silicon
1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene)
3.0 10 sz 28.08600 Si 4 silicon atom in zeolites
2.1 8 xe 131.30000 Xe 0 Xenon
#equivalence cff91
! Equivalences
! ------------------------------------------
!Ver Ref Type NonB Bond Angle Torsion OOP
!--- --- ----- ----- ----- ----- ------- -----
2.1 11 Ag Ag Ag Ag Ag Ag
2.1 11 Al Al Al Al Al Al
2.1 11 Au Au Au Au Au Au
1.0 1 Br Br Br Br Br Br
1.0 1 Cl Cl Cl Cl Cl Cl
2.1 11 Cr Cr Cr Cr Cr Cr
2.1 11 Cu Cu Cu Cu Cu Cu
2.1 11 Fe Fe Fe Fe Fe Fe
2.1 11 K K K K K K
2.1 11 Li Li Li Li Li Li
2.1 11 Mo Mo Mo Mo Mo Mo
2.1 11 Na Na Na Na Na Na
1.0 1 Na Na Na Na Na Na
2.1 11 Ni Ni Ni Ni Ni Ni
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
1451
1452
1453
1454
1455
1456
1457
1458
1459
1460
1461
1462
1463
1464
1465
1466
1467
1468
1469
1470
1471
1472
1473
1474
1475
1476
1477
1478
1479
1480
1481
1482
1483
1484
1485
1486
1487
1488
1489
1490
1491
1492
1493
1494
1495
1496
1497
1498
1499
1500
1501
1502
1503
1504
1505
1506
1507
1508
1509
1510
1511
1512
1513
1514
1515
1516
1517
1518
1519
1520
1521
1522
1523
1524
1525
1526
1527
1528
1529
1530
1531
1532
1533
1534
1535
1536
1537
1538
1539
1540
1541
1542
1543
1544
1545
1546
1547
1548
1549
1550
1551
1552
1553
1554
1555
1556
1557
1558
1559
1560
1561
1562
1563
1564
1565
1566
1567
1568
1569
1570
1571
1572
1573
1574
1575
1576
1577
1578
1579
1580
1581
1582
1583
1584
1585
1586
1587
1588
1589
1590
1591
1592
1593
1594
1595
1596
1597
1598
1599
1600
1601
1602
1603
1604
1605
1606
1607
1608
1609
1610
1611
1612
1613
1614
1615
1616
1617
1618
1619
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
1634
1635
1636
1637
1638
1639
1640
1641
1642
1643
1644
1645
1646
1647
1648
1649
1650
1651
1652
1653
1654
1655
1656
1657
1658
1659
1660
1661
1662
1663
1664
1665
1666
1667
1668
1669
1670
1671
1672
1673
1674
1675
1676
1677
1678
1679
1680
1681
1682
1683
1684
1685
1686
1687
1688
1689
1690
1691
1692
1693
1694
1695
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
1966
1967
1968
1969
1970
1971
1972
1973
1974
1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
2146
2147
2148
2149
2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2.1 11 Pb Pb Pb Pb Pb Pb
2.1 11 Pd Pd Pd Pd Pd Pd
2.1 11 Pt Pt Pt Pt Pt Pt
2.1 11 Sn Sn Sn Sn Sn Sn
2.1 11 W W W W W W
2.1 8 ar ar ar ar ar ar
3.0 10 az az az az az az
1.0 1 br br br br br br
1.0 1 c c c c c c
1.0 1 c+ c+ c+ c+ c+ c+
1.0 1 c- c- c- c- c- c-
1.0 1 c1 c c c c c
1.0 1 c2 c c c c c
1.0 1 c3 c c c c c
1.0 1 c3h c c c c c
1.0 1 c3m c c c c c
1.0 1 c4h c c c c c
1.0 1 c4m c c c c c
1.0 1 c5 cp cp cp cp cp
1.0 1 c= c= c= c= c= c=
1.0 1 c=1 c= c=1 c= c=1 c=
1.0 1 c=2 c= c=2 c= c=2 c=
1.0 1 c_0 c_0 c_0 c_0 c_0 c_0
1.0 1 c_1 c_1 c_1 c_1 c_1 c_1
1.0 1 c_2 c_2 c_2 c_2 c_2 c_2
1.0 1 c_a c c c c c
1.0 1 ca+ ca+ ca+ ca+ ca+ ca+
1.0 1 cg c c c c c
1.0 1 ci cp cp cp cp cp
1.0 1 cl cl cl cl cl cl
1.0 1 co c c c c c
1.0 1 coh c c c c c
1.0 1 cp cp cp cp cp cp
1.0 1 cr cr cr cr cr cr
1.0 1 cs cp cp cp cp cp
1.0 1 ct ct ct ct ct ct
2.0 5 cz cz cz cz cz cz
1.0 1 dw h* h* h* h* h*
1.0 1 f f f f f f
1.0 1 h h h h h h
1.0 1 h* h* h* h* h* h*
1.0 1 h+ h+ h+ h+ h+ h+
3.0 10 hb hb hb hb hb hb
1.0 1 hc h h h h h
2.1 8 he he he he he he
1.0 1 hi h* hi h* h* h*
1.0 1 hn h* h* h* h* h*
1.0 1 hn2 hn2 hn2 hn2 hn2 hn2
1.0 1 ho h* h* h* h* h*
1.0 1 ho2 ho2 ho2 ho2 ho2 ho2
3.0 10 hoa hoa hoa hoa hoa hoa
3.0 10 hos hos hos hos hos hos
1.0 1 hp h h h h h
1.0 1 hs h h h h h
2.0 1 hsi hsi h h h h
1.0 1 hw h* h* h* h* h*
1.0 1 i i i i i i
2.1 8 kr kr kr kr kr kr
1.0 1 n n n n n n
1.0 1 n+ n+ n+ n+ n+ n+
1.0 1 n1 nr nr nr nr nr
1.0 1 n2 nr nr nr nr nr
1.0 1 n3m na na na na na
1.0 1 n3n n n n n n
1.0 1 n4 n+ n+ n+ n+ n+
1.0 1 n4m na na na na na
1.0 1 n4n n n n n n
1.0 1 n= n= n= n= n= n=
1.0 1 n=1 n= n=1 n= n=1 n=
1.0 1 n=2 n= n=2 n= n=2 n=
1.0 1 n_2 n_2 n_2 n_2 n_2 n_2
1.0 1 na na na na na na
1.0 1 nb nn nn nn nn nn
2.1 8 ne ne ne ne ne ne
1.0 1 nh nh nh nh nh nh
1.0 1 nh+ nh nh+ nh nh nh
1.0 1 nho nh nh nh nh nh
1.0 1 ni nh nh nh nh nh
1.0 1 nn nn nn nn nn nn
1.0 1 np np np np np np
1.0 1 npc nh nh nh nh nh
1.0 1 nr nr nr nr nr nr
1.0 1 nt nt nt nt nt nt
1.0 1 nz nz nz nz nz nz
1.0 1 o o o o o o
1.0 1 o* o* o* o* o* o*
1.0 1 o- o- o- o- o- o-
1.0 1 o3e o o o o o
1.0 1 o4e o o o o o
1.0 1 o= o= o= o- o- o-
1.0 1 o_1 o_1 o_1 o_1 o_1 o_1
1.0 1 o_2 o_2 o_2 o_2 o_2 o_2
3.0 10 oah oah oah oah oah oah
3.0 10 oas oas oas oas oas oas
3.0 10 ob ob ob ob ob ob
1.0 1 oc o o o o o
1.0 1 oe o o o o o
1.0 1 oh o o o o o
2.0 5 oo oo oo oo oo oo
1.0 1 op op op op op op
3.0 10 osh osh osh osh osh osh
1.0 1 osi osi osi osi osi osi
3.0 10 oss oss oss oss oss oss
2.0 5 oz oz oz oz oz oz
1.0 1 p p p p p p
1.0 1 p= p= p= p= p= p=
1.0 1 s s s s s s
1.0 1 s' s' s' s' s' s'
1.0 1 s- sp sp sp sp sp
1.0 1 s1 s s s s s
1.0 1 s3e s s s s s
1.0 1 s4e s s s s s
1.0 1 sc s s s s s
1.0 1 sf s' s' s' s' s'
1.0 1 sh s s s s s
1.0 1 si si si si si si
1.0 1 sio sio sio sio sio sio
1.0 1 sp sp sp sp sp sp
3.0 10 sz sz sz sz sz sz
2.1 8 xe xe xe xe xe xe
#auto_equivalence cff91_auto
! Equivalences
! ------------------------------------------
!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
2.0 1 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
2.0 1 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
2.0 1 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
2.1 8 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
2.0 1 br br br br_ br_ br_ br_ br_ br_ br_
2.0 1 c c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_
2.0 1 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c1 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c2 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c3 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_
2.0 1 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
2.0 1 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_
2.0 1 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
2.0 1 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_
2.0 1 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_
2.0 1 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_
2.0 1 c_0 c_0 c_0 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_1 c_1 c_1 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_2 c_2 c_2 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_a c c c_ c_ c_ c_ c_ c_ c_
2.0 1 ca+ ca+ ca+ ca_ ca_ ca_ ca_ ca_ ca_ ca_
2.0 1 cg c c c_ c_ c_ c_ c_ c_ c_
2.0 1 ci cp ci ci_ c_ cp_ c_ cp_ c_ cp_
2.0 1 cl cl cl cl_ cl_ cl_ c_ cl_ cl_ cl_
2.0 1 co c c c_ c_ c_ c_ c_ c_ c_
2.0 1 coh c c c_ c_ c_ c_ c_ c_ c_
2.0 1 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_
2.0 1 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 ct ct ct ct_ c_ ct_ c_ ct_ c_ ct_
2.0 5 cz cz cz c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 dw h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 f f f f_ f_ f_ f_ f_ f_ f_
2.0 1 h h h h_ h_ h_ h_ h_ h_ h_
2.0 1 h* h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_
2.0 1 hc h h h_ h_ h_ h_ h_ h_ h_
2.1 8 he he he he_ he_ he_ he_ he_ he_ he_
2.0 1 hi h* hi h_ h_ h_ h_ h_ h_ h_
2.0 1 hn h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 hn2 hn2 hn2 h_ h_ h_ h_ h_ h_ h_
2.0 1 ho h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 ho2 ho2 ho2 h_ h_ h_ h_ h_ h_ h_
2.0 1 hp h h h_ h_ h_ h_ h_ h_ h_
2.0 1 hs h h h_ h_ h_ h_ h_ h_ h_
2.2 9 hsi hsi hsi h_ h_ h_ h_ h_ h_ h_
2.0 1 hw h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 i i i i_ i_ i_ i_ i_ i_ i_
2.1 8 kr kr kr kr_ kr_ kr_ kr_ kr_ kr_ kr_
2.0 1 n n n n_ n_ n_ n_ n_ n_ n_
2.0 1 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_
2.0 1 n1 nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 n2 nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_
2.0 1 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
2.0 1 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_
2.0 1 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_
2.0 1 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
2.0 1 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_
2.0 1 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_
2.0 1 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_
2.0 1 n_2 n_2 n_2 n_ n_ n_ n_ n=_2 n_ n=_
2.0 1 na na na na_ n_ na_ n_ na_ n_ na_
2.0 1 nb nn nn np_ n_ n_ n_ n_ n_ n_
2.1 8 ne ne ne ne_ ne_ ne_ ne_ ne_ ne_ ne_
2.0 1 nh nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_
2.0 1 nho nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 ni nh nh ni_ n_ np_ n_ np_ n_ np_
2.0 1 nn nn nn na_ n_ n_ n_ n_ n_ n_
2.0 1 np np np np_ n_ np_ n_ np_ n_ np_
2.0 1 npc nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 nr nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_
2.0 1 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_
2.0 1 o o o o_ o_ o_ o_ o_ o_ o_
2.0 1 o* o* o* o_ o_ o*_ o_ o_ o_ o_
2.0 1 o- o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_
2.0 1 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_
2.0 1 o= o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o_1 o_1 o_1 o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o_2 o_2 o_2 o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 oc o o o_ o_ o_ o_ o_ o_ o_
2.0 1 oe o o o_ o_ o_ o_ o_ o_ o_
2.0 1 oh o o o_ o_ o_ o_ o_ o_ o_
2.0 5 oo oo oo o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 op op op op_ o_ op_ o_ o_ o_ op_
2.0 1 osi osi osi o_ o_ o_ o_ o_ o_ o_
2.0 5 oz oz oz o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 p p p p_ p_ p_ p_ p_ p_ p_
2.0 1 p= p= p= p_ p_ p_ p_ p_ p_ p_
2.0 1 s s s s_ s_ s_ s_ s_ s_ s_
2.0 1 s' s s' s'_ s'_ s_ s_ s_ s_ s_
2.0 1 s- s s- s-_ s'_ s'_ s_ s'_ s_ s'_
2.0 1 s1 s s s_ s_ s_ s_ s_ s_ s_
2.0 1 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
2.0 1 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
2.0 1 sc s s s_ s_ s_ s_ s_ s_ s_
2.0 1 sf s s' s'_ s'_ s_ s_ s_ s_ s_
2.0 1 sh s s s_ s_ s_ s_ s_ s_ s_
2.0 1 si si si si_ si_ si_ si_ si_ si_ si_
2.0 1 sio sio sio si_ si_ si_ si_ si_ si_ si_
2.0 1 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_
2.1 8 xe xe xe xe_ xe_ xe_ xe_ xe_ xe_ xe_
#bond_increments cff91_auto
!Ver Ref I J DeltaIJ DeltaJI
!--- --- ----- ----- ------- -------
2.1 11 Ag Ag 0.0000 0.0000
2.1 11 Al Al 0.0000 0.0000
2.1 11 Au Au 0.0000 0.0000
2.1 11 Cr Cr 0.0000 0.0000
2.1 11 Cu Cu 0.0000 0.0000
2.1 11 Fe Fe 0.0000 0.0000
2.1 11 K K 0.0000 0.0000
2.1 11 Li Li 0.0000 0.0000
2.1 11 Mo Mo 0.0000 0.0000
2.1 11 Na Na 0.0000 0.0000
2.1 11 Ni Ni 0.0000 0.0000
2.1 11 Pb Pb 0.0000 0.0000
2.1 11 Pd Pd 0.0000 0.0000
2.1 11 Pt Pt 0.0000 0.0000
2.1 11 Sn Sn 0.0000 0.0000
2.1 11 W W 0.0000 0.0000
3.0 10 az oah 0.3013 -0.3013
3.0 10 az oas 0.1694 -0.1694
3.0 10 az ob 0.0284 -0.0284
2.0 2 br br 0.0000 0.0000
2.1 8 br c -0.1600 0.1600
2.0 2 br c- -0.0281 0.0281
2.0 3 br c= -0.0800 0.0800
2.0 3 br c=1 -0.0800 0.0800
2.0 3 br c=2 -0.0800 0.0800
2.0 3 br c_0 -0.0800 0.0800
2.0 3 br c_1 -0.0800 0.0800
2.0 2 br cl 0.0507 -0.0507
2.0 3 br cp -0.0800 0.0800
2.0 2 br ct 0.0173 -0.0173
2.0 2 br f 0.2099 -0.2099
2.0 2 br h -0.1978 0.1978
2.0 2 br i -0.0110 0.0110
2.0 2 br n 0.1422 -0.1422
2.0 2 br n+ 0.2452 0.0048
2.0 2 br n= 0.1422 -0.1422
2.0 2 br n=1 0.1422 -0.1422
2.0 2 br n=2 0.1422 -0.1422
2.0 2 br na 0.0601 -0.0601
2.0 2 br nh -0.0438 0.0438
2.0 2 br nn 0.1422 -0.1422
2.0 2 br np 0.1422 -0.1422
2.0 2 br o 0.0818 -0.0818
2.0 2 br op 0.3140 -0.3140
2.0 2 br p -0.2156 0.2156
2.0 2 br s -0.0437 0.0437
2.0 2 br s' 0.0034 -0.0034
2.0 2 br si -0.3273 0.3273
2.0 2 br sp 0.0034 -0.0034
1.0 1 c c 0.0000 0.0000
1.0 1 c c- -0.2300 0.2300
1.0 1 c c= 0.0000 0.0000
1.0 1 c c=1 0.0000 0.0000
1.0 1 c c=2 0.0000 0.0000
1.0 1 c c_0 0.0000 0.0000
1.0 1 c c_1 0.0000 0.0000
2.1 8 c cl 0.1840 -0.1840
1.0 1 c cp 0.0000 0.0000
1.0 1 c cr 0.0000 0.0000
1.0 1 c ct 0.0400 -0.0400
2.1 8 c f 0.2500 -0.2500
1.0 1 c h -0.0530 0.0530
2.0 2 c i 0.1120 -0.1120
1.0 1 c n 0.2108 -0.2108
1.0 1 c n+ 0.4071 -0.1571
1.0 1 c n= 0.3000 -0.3000
1.0 1 c n=1 0.3000 -0.3000
1.0 1 c n=2 0.3000 -0.3000
2.1 7 c n_2 0.2100 -0.2100
1.0 1 c na 0.0827 -0.0827
1.0 2 c nh 0.0610 -0.0610
1.0 2 c nn 0.2108 -0.2108
1.0 3 c np 0.1100 -0.1100
1.0 1 c nr 0.4802 -0.4802
1.0 2 c nt 0.3640 -0.3640
2.1 8 c o 0.1330 -0.1330
2.1 6 c o_2 0.2250 -0.2250
2.0 4 c oz 0.0500 -0.0500
2.0 2 c p 0.0110 -0.0110
3.1 12 c p= -0.0500 0.0500
1.0 1 c s 0.0650 -0.0650
2.2 9 c si -0.1350 0.1350
2.0 2 c si -0.1767 0.1767
1.0 4 c sio -0.1000 0.1000
1.0 1 c+ nr 0.2653 0.0680
2.0 2 c- c- 0.0000 0.0000
2.0 2 c- c_0 0.1368 -0.1368
2.0 2 c- c_1 0.1368 -0.1368
2.0 2 c- cl 0.0747 -0.0747
2.0 2 c- cp -0.0424 0.0424
2.0 2 c- ct 0.0432 -0.0432
2.0 2 c- f 0.2241 -0.2241
1.0 1 c- h -0.0530 0.0530
2.0 2 c- i 0.0185 -0.0185
2.0 2 c- n 0.1607 -0.1607
2.0 2 c- n+ 0.2597 -0.0097
2.0 2 c- n= 0.1607 -0.1607
2.0 2 c- n=1 0.1607 -0.1607
2.0 2 c- n=2 0.1607 -0.1607
2.0 2 c- nh -0.0176 0.0176
2.0 2 c- nn 0.1607 -0.1607
2.0 2 c- np 0.1607 -0.1607
2.0 2 c- o 0.1012 -0.1012
1.0 1 c- o- 0.0337 -0.5337
2.0 2 c- o_1 0.3241 -0.3241
2.0 2 c- op 0.3241 -0.3241
2.0 2 c- p -0.0857 0.0857
2.0 2 c- s -0.0087 0.0087
2.0 2 c- s- -0.1223 -0.3777
2.0 2 c- si -0.2775 0.2775
2.0 1 c= c= 0.0000 0.0000
2.0 1 c= c=1 0.0000 0.0000
2.0 1 c= c=2 0.0000 0.0000
2.0 2 c= c_0 0.0000 0.0000
2.0 2 c= c_1 0.0000 0.0000
2.0 3 c= cl 0.1020 -0.1020
2.0 2 c= cp 0.0000 0.0000
2.0 2 c= ct 0.0852 -0.0852
2.0 3 c= f 0.1300 -0.1300
1.0 1 c= h -0.1268 0.1268
2.0 2 c= i 0.0642 -0.0642
1.0 1 c= n 0.0000 0.0000
2.0 2 c= n+ 0.2989 -0.0489
2.0 3 c= n= 0.3000 -0.3000
2.0 3 c= n=1 0.3000 -0.3000
2.0 3 c= n=2 0.3000 -0.3000
3.1 12 c= n_2 0.1000 -0.1000
1.0 1 c= na 0.0000 0.0000
1.0 1 c= nh 0.0000 0.0000
2.0 2 c= nn 0.0000 0.0000
1.0 1 c= np 0.0000 0.0000
1.0 1 c= o 0.0265 -0.0265
2.0 2 c= o_1 0.3583 -0.3583
2.0 2 c= op 0.3583 -0.3583
2.0 2 c= p -0.0380 0.0380
2.0 2 c= s -0.0120 0.0120
2.0 2 c= s' 0.0732 -0.0732
2.0 2 c= si -0.2270 0.2270
2.0 2 c= sp 0.0732 -0.0732
2.0 1 c=1 c=1 0.0000 0.0000
2.0 1 c=1 c=2 0.0000 0.0000
2.0 2 c=1 c_0 0.0000 0.0000
2.0 2 c=1 c_1 0.0000 0.0000
2.0 3 c=1 cl 0.1020 -0.1020
2.0 2 c=1 cp 0.0000 0.0000
2.0 2 c=1 ct 0.0852 -0.0852
2.0 3 c=1 f 0.1300 -0.1300
1.0 1 c=1 h -0.1268 0.1268
2.0 2 c=1 i 0.0642 -0.0642
1.0 1 c=1 n 0.0000 0.0000
2.0 2 c=1 n+ 0.2989 -0.0489
2.0 3 c=1 n= 0.3000 -0.3000
2.0 3 c=1 n=1 0.3000 -0.3000
2.0 3 c=1 n=2 0.3000 -0.3000
1.0 1 c=1 na 0.0000 0.0000
1.0 1 c=1 nh 0.0000 0.0000
2.0 2 c=1 nn 0.0000 0.0000
1.0 1 c=1 np 0.0000 0.0000
1.0 1 c=1 o 0.0265 -0.0265
2.0 2 c=1 o_1 0.3583 -0.3583
2.0 2 c=1 op 0.3583 -0.3583
2.0 2 c=1 p -0.0380 0.0380
2.0 2 c=1 s -0.0120 0.0120
2.0 2 c=1 s' 0.0732 -0.0732
2.0 2 c=1 si -0.2270 0.2270
2.0 2 c=1 sp 0.0732 -0.0732
2.0 1 c=2 c=2 0.0000 0.0000
2.0 2 c=2 c_0 0.0000 0.0000
2.0 2 c=2 c_1 0.0000 0.0000
2.0 3 c=2 cl 0.1020 -0.1020
2.0 2 c=2 cp 0.0000 0.0000
2.0 2 c=2 ct 0.0852 -0.0852
2.0 3 c=2 f 0.1300 -0.1300
1.0 1 c=2 h -0.1268 0.1268
2.0 2 c=2 i 0.0642 -0.0642
1.0 1 c=2 n 0.0000 0.0000
2.0 2 c=2 n+ 0.2989 -0.0489
2.0 3 c=2 n= 0.3000 -0.3000
2.0 3 c=2 n=1 0.3000 -0.3000
2.0 3 c=2 n=2 0.3000 -0.3000
3.1 12 c=2 n_2 0.1000 -0.1000
1.0 1 c=2 na 0.0000 0.0000
1.0 1 c=2 nh 0.0000 0.0000
2.0 2 c=2 nn 0.0000 0.0000
1.0 1 c=2 np 0.0000 0.0000
1.0 1 c=2 o 0.0265 -0.0265
2.1 8 c=2 o= 0.1200 -0.1200
2.0 2 c=2 o_1 0.3583 -0.3583
2.0 2 c=2 op 0.3583 -0.3583
2.0 2 c=2 p -0.0380 0.0380
2.0 2 c=2 s -0.0120 0.0120
2.0 2 c=2 s' 0.0732 -0.0732
2.0 2 c=2 si -0.2270 0.2270
2.0 2 c=2 sp 0.0732 -0.0732
2.0 2 c_0 c_0 0.0000 0.0000
2.0 2 c_0 c_1 0.0000 0.0000
2.0 3 c_0 cl 0.1020 -0.1020
2.0 2 c_0 cp 0.0000 0.0000
2.0 2 c_0 ct -0.0927 0.0927
2.0 3 c_0 f 0.1300 -0.1300
1.0 1 c_0 h -0.0456 0.0456
2.0 2 c_0 i -0.1291 0.1291
1.0 1 c_0 n 0.0000 0.0000
2.0 2 c_0 n+ 0.1331 0.1169
2.0 2 c_0 n= 0.0362 -0.0362
2.0 2 c_0 n=1 0.0362 -0.0362
2.0 2 c_0 n=2 0.0362 -0.0362
2.0 2 c_0 nh -0.1422 0.1422
2.0 2 c_0 nn 0.0362 -0.0362
2.0 2 c_0 np 0.0362 -0.0362
2.0 2 c_0 nt 0.1641 -0.1641
1.0 1 c_0 o 0.0030 -0.0030
1.0 1 c_0 o_1 0.3964 -0.3964
1.0 1 c_0 op 0.0283 -0.0283
2.0 2 c_0 p -0.2396 0.2396
2.0 2 c_0 s -0.0140 0.0140
2.0 3 c_0 s' 0.0000 0.0000
2.0 2 c_0 si -0.4405 0.4405
1.0 1 c_0 sp -0.0130 0.0130
2.0 2 c_1 c_1 0.0000 0.0000
2.0 3 c_1 cl 0.1020 -0.1020
2.1 6 c_1 cp 0.0180 -0.0180
2.0 2 c_1 cp 0.0000 0.0000
2.0 2 c_1 ct -0.0927 0.0927
2.0 3 c_1 f 0.1300 -0.1300
1.0 1 c_1 h -0.0456 0.0456
2.0 2 c_1 i -0.1291 0.1291
1.0 1 c_1 n 0.0000 0.0000
2.0 2 c_1 n+ 0.1331 0.1169
2.0 2 c_1 n= 0.0362 -0.0362
2.0 2 c_1 n=1 0.0362 -0.0362
2.0 2 c_1 n=2 0.0362 -0.0362
2.1 7 c_1 n_2 0.1110 -0.1110
2.0 2 c_1 nh -0.1422 0.1422
2.0 2 c_1 nn 0.0362 -0.0362
2.0 2 c_1 np 0.0362 -0.0362
2.0 2 c_1 nt 0.1641 -0.1641
1.0 1 c_1 o 0.0030 -0.0030
2.1 6 c_1 o_1 0.5310 -0.5310
2.1 6 c_1 o_2 0.1710 -0.1710
1.0 1 c_1 op 0.0283 -0.0283
2.0 2 c_1 p -0.2396 0.2396
2.0 2 c_1 s -0.0140 0.0140
2.0 3 c_1 s' 0.0000 0.0000
2.0 2 c_1 si -0.4405 0.4405
1.0 1 c_1 sp -0.0130 0.0130
2.1 7 c_2 n_2 0.1110 -0.1110
2.1 7 c_2 o_1 0.5850 -0.5850
2.1 7 c_2 o_2 0.1890 -0.1890
2.0 2 cl cl 0.0000 0.0000
2.0 3 cl cp -0.1020 0.1020
2.0 2 cl ct -0.0319 0.0319
2.0 2 cl f 0.1589 -0.1589
2.0 2 cl h -0.2404 0.2404
2.0 2 cl i -0.0623 0.0623
2.0 2 cl n 0.0897 -0.0897
2.0 2 cl n+ 0.1858 0.0642
2.0 2 cl n= 0.0897 -0.0897
2.0 2 cl n=1 0.0897 -0.0897
2.0 2 cl n=2 0.0897 -0.0897
2.0 2 cl na 0.0117 -0.0117
2.0 2 cl nh -0.0854 0.0854
2.0 2 cl nn 0.0897 -0.0897
2.0 2 cl np 0.0897 -0.0897
2.0 2 cl o 0.0367 -0.0367
2.0 2 cl op 0.2585 -0.2585
2.0 2 cl p -0.2544 0.2544
3.1 12 cl p= -0.1200 0.1200
2.0 2 cl s -0.0898 0.0898
2.0 2 cl s' -0.0457 0.0457
2.0 2 cl si -0.3598 0.3598
2.0 2 cl sp -0.0457 0.0457
1.0 1 cp cp 0.0000 0.0000
2.0 2 cp ct 0.0852 -0.0852
2.0 3 cp f 0.1300 -0.1300
1.0 1 cp h -0.1268 0.1268
2.0 2 cp i 0.0642 -0.0642
1.0 1 cp n 0.0000 0.0000
2.0 2 cp n+ 0.2989 -0.0489
2.0 2 cp n= 0.1993 -0.1993
2.0 2 cp n=1 0.1993 -0.1993
2.0 2 cp n=2 0.1993 -0.1993
2.1 7 cp n_2 0.2370 -0.2370
1.0 1 cp na 0.0000 0.0000
1.0 1 cp nh -0.0500 0.0500
1.0 1 cp nn 0.0827 -0.0827
1.0 1 cp np 0.2405 -0.2405
1.0 1 cp o 0.0265 -0.0265
2.0 2 cp o_1 0.3964 -0.3964
2.1 6 cp o_2 0.2790 -0.2790
1.0 1 cp op 0.0283 -0.0283
2.0 4 cp oz 0.1700 -0.1700
1.0 2 cp p -0.0380 0.0380
3.1 12 cp p= -0.0600 0.0600
2.0 2 cp s -0.0120 0.0120
2.0 2 cp s' 0.0732 -0.0732
2.2 9 cp si -0.1170 0.1170
2.0 2 cp si -0.2270 0.2270
1.0 4 cp sio -0.1500 0.1500
1.0 1 cp sp -0.0130 0.0130
1.0 1 cr n= 0.4000 -0.4000
1.0 1 cr n=1 0.4000 -0.4000
1.0 1 cr n=2 0.4000 -0.4000
2.0 2 cr nr 0.0000 -0.0000
1.0 1 ct ct 0.0000 0.0000
2.0 2 ct f 0.1873 -0.1873
2.0 2 ct h -0.2052 0.2052
2.0 2 ct i -0.0281 0.0281
2.0 2 ct n 0.1204 -0.1204
2.0 2 ct n+ 0.0992 0.1508
2.0 2 ct n= 0.1204 -0.1204
2.0 2 ct n=1 0.1204 -0.1204
2.0 2 ct n=2 0.1204 -0.1204
2.0 2 ct na -0.0636 0.0636
2.0 2 ct nh -0.0568 0.0568
2.0 2 ct nn 0.0920 -0.0920
2.0 2 ct np 0.1204 -0.1204
2.0 2 ct nt 0.1204 -0.1204
2.0 2 ct o 0.0675 -0.0675
2.0 2 ct p -0.1335 0.1335
2.0 2 ct s -0.0522 0.0522
2.0 2 ct si -0.3266 0.3266
2.0 4 cz oo 0.5000 -0.5000
2.0 4 cz oz 0.1000 -0.1000
2.0 2 f f 0.0000 0.0000
2.0 2 f h -0.3823 0.3823
1.0 4 f h* -0.4089 0.4089
2.0 2 f i -0.2234 0.2234
2.0 2 f n -0.0731 0.0731
2.0 2 f n+ 0.0062 0.2438
2.0 2 f n= -0.0731 0.0731
2.0 2 f n=1 -0.0731 0.0731
2.0 2 f n=2 -0.0731 0.0731
2.0 2 f na -0.1415 0.1415
2.0 2 f nh -0.2220 0.2220
2.0 2 f nn -0.0731 0.0731
2.0 2 f np -0.0731 0.0731
2.0 2 f o -0.1077 0.1077
2.0 2 f op 0.0888 -0.0888
2.0 2 f p -0.3869 0.3869
3.1 12 f p= -0.1800 0.1800
2.0 2 f s -0.2380 0.2380
2.0 2 f s' -0.2011 0.2011
2.0 2 f si -0.4789 0.4789
2.0 2 f sp -0.2011 0.2011
2.0 2 h h 0.0000 0.0000
2.0 2 h i 0.1923 -0.1923
2.0 2 h op 0.4943 -0.4943
2.0 2 h p -0.0356 0.0356
3.1 12 h p= -0.0500 0.0500
2.0 2 h s 0.1392 -0.1392
2.0 2 h s' 0.1932 -0.1932
2.2 9 h si -0.1260 0.1260
2.0 2 h si -0.1537 0.1537
1.0 4 h sio -0.1300 0.1300
2.0 2 h sp 0.1932 -0.1932
1.0 1 h* n 0.4395 -0.4395
2.0 2 h* n= 0.3278 -0.3278
2.0 2 h* n=1 0.3278 -0.3278
2.0 2 h* n=2 0.3278 -0.3278
1.0 1 h* na 0.2487 -0.2487
1.0 1 h* nh 0.3925 -0.3925
1.0 1 h* nn 0.2487 -0.2487
2.0 2 h* np 0.3278 -0.3278
1.0 1 h* nr 0.4068 -0.4068
2.0 2 h* nt 0.3278 -0.3278
1.0 1 h* o 0.4241 -0.4241
1.0 1 h* o* 0.3991 -0.3991
1.0 4 h* osi 0.3400 -0.3400
1.0 1 h+ n+ 0.2800 -0.0300
3.0 10 hb ob 0.0839 -0.0839
1.0 1 hi nh 0.3925 0.1075
2.1 7 hn2 n_2 0.3780 -0.3780
2.1 6 ho2 o_2 0.4230 -0.4230
2.0 4 ho2 oz 0.4500 -0.4500
3.0 10 hoa oah 0.0575 -0.0575
3.0 10 hos osh 0.0641 -0.0641
2.2 9 hsi si -0.1260 0.1260
2.0 2 i i 0.0000 0.0000
2.0 2 i n 0.1554 -0.1554
2.0 2 i n+ 0.2615 -0.0115
2.0 2 i n= 0.1554 -0.1554
2.0 2 i n=1 0.1554 -0.1554
2.0 2 i n=2 0.1554 -0.1554
2.0 2 i na 0.0714 -0.0714
2.0 2 i nh -0.0356 0.0358
2.0 2 i nn 0.1554 -0.1554
2.0 2 i np 0.1554 -0.1554
2.0 2 i o 0.0924 -0.0924
2.0 2 i op 0.3297 -0.3297
2.0 2 i p -0.2110 0.2110
2.0 2 i s -0.0345 0.0345
2.0 2 i s' 0.0140 -0.0140
2.0 2 i si -0.3263 0.3263
2.0 2 i sp 0.0140 -0.0140
2.0 2 n n 0.0000 0.0000
2.0 2 n n+ 0.0883 0.1617
2.0 2 n n= 0.0000 0.0000
2.0 2 n n=1 0.0000 0.0000
2.0 2 n n=2 0.0000 0.0000
2.0 2 n na -0.0742 0.0742
2.0 2 n nh -0.1637 0.1637
2.0 2 n nn 0.0000 0.0000
2.0 2 n np 0.0000 0.0000
2.0 2 n o -0.0427 0.0427
2.0 2 n o_1 0.1684 -0.1684
2.0 2 n op 0.1684 -0.1684
2.0 2 n p -0.3359 0.3359
3.1 12 n p= -0.1200 0.1200
2.0 2 n s -0.1753 0.1753
2.0 2 n s' -0.1346 0.1346
2.0 2 n si -0.4368 0.4368
2.0 2 n sp -0.1346 0.1346
2.0 2 n+ n+ 0.0000 0.0000
2.0 2 n+ n= 0.1617 0.0883
2.0 2 n+ n=1 0.1617 0.0883
2.0 2 n+ n=2 0.1617 0.0883
2.0 2 n+ na 0.0850 0.1650
2.0 2 n+ nh -0.0044 0.2544
2.0 2 n+ nn 0.1617 0.0883
2.0 2 n+ np 0.1617 0.0883
2.0 2 n+ o 0.1250 0.1250
2.0 2 n+ o_1 0.3418 -0.0918
2.0 2 n+ op 0.3418 -0.0918
2.0 2 n+ p -0.1994 0.4494
2.0 2 n+ s -0.0255 0.2755
2.0 2 n+ s' 0.0159 0.2341
2.0 2 n+ si -0.3083 0.5583
2.0 2 n+ sp 0.0159 0.2341
2.0 2 n= n= 0.0000 0.0000
2.0 2 n= n=1 0.0000 0.0000
2.0 2 n= n=2 0.0000 0.0000
2.0 2 n= na -0.0742 0.0742
2.0 2 n= nh -0.1637 0.1637
2.0 2 n= nn 0.0000 0.0000
2.0 2 n= np 0.0000 0.0000
2.0 2 n= o -0.0427 0.0427
2.0 2 n= o_1 0.1684 -0.1684
2.0 2 n= op 0.1684 -0.1684
2.0 2 n= p -0.3359 0.3359
3.1 12 n= p= -0.3500 0.3500
2.0 2 n= s -0.1753 0.1753
2.0 2 n= s' -0.1346 0.1346
2.0 2 n= si -0.4368 0.4368
2.0 2 n= sp -0.1346 0.1346
2.0 2 n=1 n=1 0.0000 0.0000
2.0 2 n=1 n=2 0.0000 0.0000
2.0 2 n=1 na -0.0742 0.0742
2.0 2 n=1 nh -0.1637 0.1637
2.0 2 n=1 nn 0.0000 0.0000
2.0 2 n=1 np 0.0000 0.0000
2.0 2 n=1 o -0.0427 0.0427
2.0 2 n=1 o_1 0.1684 -0.1684
2.0 2 n=1 op 0.1684 -0.1684
2.0 2 n=1 p -0.3359 0.3359
2.0 2 n=1 s -0.1753 0.1753
2.0 2 n=1 s' -0.1346 0.1346
2.0 2 n=1 si -0.4368 0.4368
2.0 2 n=1 sp -0.1346 0.1346
2.0 2 n=2 n=2 0.0000 0.0000
2.0 2 n=2 na -0.0742 0.0742
2.0 2 n=2 nh -0.1637 0.1637
2.0 2 n=2 nn 0.0000 0.0000
2.0 2 n=2 np 0.0000 0.0000
2.0 2 n=2 o -0.0427 0.0427
2.0 2 n=2 o= 0.1684 -0.1684
2.0 2 n=2 o_1 0.1684 -0.1684
2.0 2 n=2 op 0.1684 -0.1684
2.0 2 n=2 p -0.3359 0.3359
2.0 2 n=2 s -0.1753 0.1753
2.0 2 n=2 s' -0.1346 0.1346
2.0 2 n=2 si -0.4368 0.4368
2.0 2 n=2 sp -0.1346 0.1346
2.0 2 na na 0.0000 0.0000
2.0 2 na nh -0.0919 0.0919
2.0 2 na nn 0.0371 -0.0371
2.0 2 na np 0.0742 -0.0742
2.0 2 na o 0.0254 -0.0254
2.0 2 na o_1 0.2369 -0.2369
2.0 2 na op 0.2369 -0.2369
2.0 2 na p -0.2518 0.2518
2.0 2 na s -0.0966 0.0966
2.0 2 na s' -0.0551 0.0551
2.0 2 na si -0.3501 0.3501
2.0 2 na sp -0.0551 0.0551
2.0 2 nh nh 0.0000 0.0000
2.0 2 nh nn 0.1637 -0.1637
1.0 1 nh np -0.2823 0.2823
2.0 2 nh o -0.1090 -0.1090
2.0 2 nh o_1 0.3148 -0.3148
2.0 2 nh op 0.3148 -0.3148
2.0 2 nh p -0.1375 0.1375
2.0 2 nh s 0.0046 -0.0046
2.0 2 nh s' 0.0454 -0.0454
2.0 2 nh si -0.2278 0.2278
2.0 2 nh sp 0.0454 -0.0454
2.0 2 nn nn 0.0000 0.0000
2.0 2 nn np 0.0000 0.0000
2.0 2 nn o -0.0427 0.0427
2.0 2 nn o_1 0.1684 -0.1684
2.0 2 nn op 0.1684 -0.1684
2.0 2 nn p -0.3359 0.3359
2.0 2 nn s -0.1753 0.1753
2.0 2 nn s' -0.1346 0.1346
2.0 2 nn si -0.4368 0.4368
2.0 2 nn sp -0.1346 0.1346
1.0 1 np np 0.0000 0.0000
2.0 2 np o -0.0427 0.0427
2.0 2 np o_1 0.1684 -0.1684
2.0 2 np op 0.1684 -0.1684
2.0 2 np p -0.3359 0.3359
2.0 2 np s -0.1753 0.1753
2.0 2 np s' -0.1346 0.1346
2.0 2 np si -0.4368 0.4368
2.0 2 np sp -0.1346 0.1346
2.1 8 nt nt 0.0000 0.0000
2.1 8 nz nz 0.0000 0.0000
2.0 2 o o 0.0000 0.0000
2.0 2 o op 0.1962 -0.1962
2.0 2 o p -0.2548 0.2548
3.1 12 o p= -0.1400 0.1400
2.0 2 o s -0.1143 0.1143
2.0 2 o s' -0.0766 0.0766
2.0 2 o si -0.3425 0.3425
2.0 2 o sp -0.0766 0.0766
2.0 3 o- p -0.8500 0.3500
2.1 8 o- s' -0.1143 0.1143
2.1 8 o= o= 0.0000 0.0000
2.1 8 o= s' -0.1143 0.1143
2.0 2 o_1 o_1 0.0000 0.0000
2.0 2 o_1 op 0.0000 0.0000
2.0 2 o_1 p -0.4933 0.4933
2.0 2 o_1 s -0.3386 0.3386
2.0 2 o_1 s' -0.3024 0.3024
2.0 2 o_1 si -0.5883 0.5883
2.0 2 o_1 sp -0.3024 0.3024
3.0 10 oas sz -0.1265 0.1265
3.0 10 ob sz -0.1392 0.1392
2.0 2 op op 0.0000 0.0000
2.0 2 op p -0.4933 0.4933
2.0 2 op s -0.3386 0.3386
2.0 2 op s' -0.3024 0.3024
2.0 2 op si -0.5883 0.5883
2.0 2 op sp -0.3024 0.3024
3.0 10 osh sz -0.1303 0.1303
1.0 4 osi sio -0.2200 0.2200
3.0 10 oss sz -0.1309 0.1309
2.0 2 p p 0.0000 0.0000
2.0 2 p s 0.1600 -0.1600
2.0 2 p s' 0.2106 -0.2106
2.0 2 p s- 0.1824 -0.6824
2.0 2 p si -0.1069 0.1069
2.0 2 p sp 0.2106 -0.2106
2.0 2 s s 0.0000 0.0000
2.0 2 s s' 0.0455 -0.0455
2.0 2 s si -0.2634 0.2634
2.0 2 s sp 0.0455 -0.0455
2.0 2 s' s' 0.0000 0.0000
2.0 2 s' si -0.3172 0.3172
2.0 2 s' sp 0.0000 0.0000
2.2 9 si si 0.0000 0.0000
2.0 2 si si 0.0000 0.0000
2.0 2 si sp 0.3172 -0.3172
2.0 2 sp sp 0.0000 0.0000
#quadratic_bond cff91_auto
> E = K2 * (R - R0)^2
!Ver Ref I J R0 K2
!--- --- ----- ----- ------- --------
2.0 2 br_ br_ 2.2900 175.6329
2.0 2 br_ c'_ 1.8750 228.2808
2.0 2 br_ c3m_ 1.9200 223.6000
2.0 2 br_ c4m_ 1.9200 223.6000
2.0 2 br_ c=_ 1.8800 253.7008
2.0 3 br_ c=_1 1.8800 253.7008
2.0 3 br_ c=_2 1.8800 253.7008
2.0 3 br_ c=_3 1.8800 253.7008
2.0 2 br_ c_ 1.9200 223.6000
2.0 2 br_ cl_ 2.1320 209.1876
2.0 2 br_ cp_ 1.9200 223.6000
2.0 2 br_ ct_ 1.8250 268.8528
2.0 2 br_ f_ 1.7950 193.5000
2.0 2 br_ h_ 1.5080 314.1728
2.0 2 br_ i_ 2.4660 165.6156
2.0 2 br_ n+_ 1.8370 196.5940
2.0 2 br_ n3m_ 1.8370 203.8340
2.0 2 br_ n4m_ 1.8370 203.8340
2.0 2 br_ n=_ 1.8100 259.1980
2.0 3 br_ n=_1 1.8100 259.1980
2.0 3 br_ n=_2 1.8100 259.1980
2.0 3 br_ n=_3 1.8100 259.1980
2.0 2 br_ n_ 1.8100 206.3980
2.0 2 br_ na_ 1.8370 203.8340
2.0 2 br_ np_ 1.8100 259.1980
2.0 2 br_ o'_ 1.7550 233.2954
2.0 2 br_ o_ 1.7980 284.7988
2.0 2 br_ op_ 1.7550 260.8954
2.0 2 br_ p_ 2.1800 183.1472
2.0 2 br_ s'_ 2.1450 187.6017
2.0 2 br_ s3e_ 2.1750 187.8836
2.0 2 br_ s4e_ 2.1750 187.8836
2.0 2 br_ s_ 2.1750 187.8836
2.0 2 br_ si_ 2.2350 180.2320
2.0 2 br_ sp_ 2.1450 172.8017
2.0 2 c'_ c'_ 1.5000 266.4000
2.0 2 c'_ c3m_ 1.5200 283.0924
2.0 2 c'_ c4m_ 1.5200 283.0924
2.0 2 c'_ c=_ 1.5000 322.8000
2.0 3 c'_ c=_1 1.5000 322.8000
2.0 3 c'_ c=_2 1.5000 322.8000
2.0 3 c'_ c=_3 1.5000 322.8000
2.0 2 c'_ c_ 1.5200 283.0924
2.0 2 c'_ cl_ 1.7270 249.8588
2.0 2 c'_ cp_ 1.5000 284.3316
2.0 2 c'_ ct_ 1.4200 311.1492
2.0 2 c'_ f_ 1.3900 217.7092
2.0 2 c'_ h_ 1.1050 340.6175
2.0 2 c'_ i_ 2.0610 208.6024
2.0 2 c'_ n3m_ 1.4460 272.0000
2.0 2 c'_ n4m_ 1.4000 332.0000
2.0 2 c'_ n=_ 1.4050 296.2996
2.0 3 c'_ n=_1 1.4050 296.2996
2.0 3 c'_ n=_2 1.4050 296.2996
2.0 3 c'_ n=_3 1.4050 296.2996
2.0 2 c'_ n_ 1.3600 388.0000
2.0 2 c'_ np_ 1.4050 296.2996
2.0 2 c'_ o'_ 1.2200 615.3220
2.0 2 c'_ o-_ 1.2500 572.8860
2.0 2 c'_ o_ 1.3400 400.0000
2.0 2 c'_ op_ 1.3500 294.1008
2.0 2 c'_ p_ 1.7200 241.3820
2.0 2 c'_ s'_ 1.6110 510.2775
2.0 2 c'_ s-_ 1.6800 280.3060
2.0 2 c'_ s3e_ 1.7700 175.0035
2.0 2 c'_ s4e_ 1.7700 175.0035
2.0 2 c'_ s_ 1.7700 175.0035
2.0 2 c'_ si_ 1.8300 239.3552
2.0 2 c'_ sp_ 1.7400 215.3532
2.0 2 c3m_ c3m_ 1.5100 322.7158
2.0 2 c3m_ c4m_ 1.5260 322.7158
2.0 2 c3m_ c=_ 1.5000 322.8000
2.0 3 c3m_ c=_1 1.5000 322.8000
2.0 3 c3m_ c=_2 1.5000 322.8000
2.0 3 c3m_ c=_3 1.5000 322.8000
2.0 2 c3m_ c_ 1.5260 322.7158
2.0 2 c3m_ cl_ 1.7610 314.0000
2.0 2 c3m_ cp_ 1.5100 283.0924
2.0 2 c3m_ ct_ 1.4000 340.0000
2.0 2 c3m_ f_ 1.3630 496.0000
2.0 2 c3m_ h_ 1.1050 340.6175
2.0 2 c3m_ i_ 2.1200 200.0000
2.0 2 c3m_ n+_ 1.4620 270.8836
2.0 2 c3m_ n3m_ 1.4850 356.5988
2.0 2 c3m_ n4m_ 1.4700 356.5988
2.0 2 c3m_ n=_ 1.4750 336.8000
2.0 3 c3m_ n=_1 1.4750 336.8000
2.0 3 c3m_ n=_2 1.4750 336.8000
2.0 3 c3m_ n=_3 1.4750 336.8000
2.0 2 c3m_ n_ 1.4600 377.5752
2.0 2 c3m_ na_ 1.4700 356.5988
2.0 2 c3m_ np_ 1.4750 336.8000
2.0 2 c3m_ o'_ 1.3800 318.9484
2.0 2 c3m_ o3e_ 1.4340 273.2000
2.0 2 c3m_ o4e_ 1.4250 273.2000
2.0 2 c3m_ o_ 1.4250 273.2000
2.0 2 c3m_ op_ 1.3800 346.5484
2.0 2 c3m_ p_ 1.7500 249.1344
2.0 2 c3m_ s'_ 1.7700 257.3324
2.0 2 c3m_ s3e_ 1.8000 228.0000
2.0 2 c3m_ s4e_ 1.8000 228.0000
2.0 2 c3m_ s_ 1.8000 228.0000
2.0 2 c3m_ si_ 1.8090 238.0000
2.0 2 c3m_ sp_ 1.7700 242.5324
2.0 2 c4m_ c4m_ 1.5520 322.7158
2.0 2 c4m_ c=_ 1.5000 322.8000
2.0 3 c4m_ c=_1 1.5000 322.8000
2.0 3 c4m_ c=_2 1.5000 322.8000
2.0 3 c4m_ c=_3 1.5000 322.8000
2.0 2 c4m_ c_ 1.5260 322.7158
2.0 2 c4m_ cl_ 1.7610 314.0000
2.0 2 c4m_ cp_ 1.5100 283.0924
2.0 2 c4m_ ct_ 1.4000 340.0000
2.0 2 c4m_ f_ 1.3630 496.0000
2.0 2 c4m_ h_ 1.1050 340.6175
2.0 2 c4m_ i_ 2.1200 200.0000
2.0 2 c4m_ n+_ 1.4620 270.8836
2.0 2 c4m_ n3m_ 1.4700 356.5988
2.0 2 c4m_ n4m_ 1.4670 356.5988
2.0 2 c4m_ n=_ 1.4750 336.8000
2.0 3 c4m_ n=_1 1.4750 336.8000
2.0 3 c4m_ n=_2 1.4750 336.8000
2.0 3 c4m_ n=_3 1.4750 336.8000
2.0 2 c4m_ n_ 1.4600 377.5752
2.0 2 c4m_ na_ 1.4700 356.5988
2.0 2 c4m_ np_ 1.4750 336.8000
2.0 2 c4m_ o'_ 1.3800 318.9484
2.0 2 c4m_ o3e_ 1.4250 273.2000
2.0 2 c4m_ o4e_ 1.4462 273.2000
2.0 2 c4m_ o_ 1.4250 273.2000
2.0 2 c4m_ op_ 1.3800 346.5484
2.0 2 c4m_ p_ 1.7500 249.1344
2.0 2 c4m_ s'_ 1.7700 257.3324
2.0 2 c4m_ s3e_ 1.8000 228.0000
2.0 2 c4m_ s4e_ 1.8470 228.0000
2.0 2 c4m_ s_ 1.8000 228.0000
2.0 2 c4m_ si_ 1.8090 238.0000
2.0 2 c4m_ sp_ 1.7700 242.5324
2.0 2 c=_ c=_ 1.3300 655.2000
2.0 2 c=_ c_ 1.5000 322.8000
2.0 2 c=_ cl_ 1.7320 278.5132
2.0 2 c=_ cp_ 1.5000 322.8000
2.0 2 c=_ ct_ 1.4250 337.6424
2.0 2 c=_ f_ 1.3950 285.1320
2.0 2 c=_ h_ 1.0900 361.6000
2.0 2 c=_ i_ 2.0660 233.4432
2.0 2 c=_ n3m_ 1.4370 273.7168
2.0 2 c=_ n4m_ 1.4370 273.7168
2.0 2 c=_ n=_ 1.2600 560.0000
2.0 2 c=_ n_ 1.4100 279.0740
2.0 2 c=_ na_ 1.4370 273.7168
2.0 2 c=_ np_ 1.4100 331.8740
2.0 2 c=_ o'_ 1.3550 312.9116
2.0 2 c=_ o_ 1.3680 355.1988
2.0 2 c=_ op_ 1.3550 340.5116
2.0 2 c=_ p_ 1.7250 250.9988
2.0 2 c=_ s'_ 1.7450 255.7880
2.0 2 c=_ s3e_ 1.7750 254.9440
2.0 2 c=_ s4e_ 1.7750 254.9440
2.0 2 c=_ s_ 1.7750 254.9440
2.0 2 c=_ si_ 1.8350 241.0424
2.0 2 c=_ sp_ 1.7450 240.9880
2.0 3 c=_1 c=_1 1.4800 320.0000
2.0 3 c=_1 c=_2 1.4800 320.0000
2.0 3 c=_1 c=_3 1.3300 655.2000
2.0 3 c=_1 c_ 1.5000 322.8000
2.0 3 c=_1 cl_ 1.7320 278.5132
2.0 3 c=_1 cp_ 1.5000 322.8000
2.0 3 c=_1 ct_ 1.4250 337.6424
2.0 3 c=_1 f_ 1.3950 285.1320
2.0 3 c=_1 h_ 1.0900 361.6000
2.0 3 c=_1 i_ 2.0660 233.4432
2.0 3 c=_1 n3m_ 1.4370 273.7168
2.0 3 c=_1 n4m_ 1.4370 273.7168
2.0 3 c=_1 n=_1 1.4100 331.8740
2.0 3 c=_1 n=_2 1.4100 331.8740
2.0 3 c=_1 n=_3 1.2600 560.0000
2.0 3 c=_1 n_ 1.4100 279.0740
2.0 3 c=_1 na_ 1.4370 273.7168
2.0 3 c=_1 np_ 1.4100 331.8740
2.0 3 c=_1 o'_ 1.3550 312.9116
2.0 3 c=_1 o_ 1.3680 355.1988
2.0 3 c=_1 op_ 1.3550 340.5116
2.0 3 c=_1 p_ 1.7250 250.9988
2.0 3 c=_1 s'_ 1.7450 255.7880
2.0 3 c=_1 s3e_ 1.7750 254.9440
2.0 3 c=_1 s4e_ 1.7750 254.9440
2.0 3 c=_1 s_ 1.7750 254.9440
2.0 3 c=_1 si_ 1.8350 241.0424
2.0 3 c=_1 sp_ 1.7450 240.9880
2.0 3 c=_2 c=_2 1.4100 480.0000
2.0 3 c=_2 c=_3 1.4800 320.0000
2.0 3 c=_2 c_ 1.5000 322.8000
2.0 3 c=_2 cl_ 1.7320 278.5132
2.0 3 c=_2 cp_ 1.5000 322.8000
2.0 3 c=_2 ct_ 1.4250 337.6424
2.0 3 c=_2 f_ 1.3950 285.1320
2.0 3 c=_2 h_ 1.0900 361.6000
2.0 3 c=_2 i_ 2.0660 233.4432
2.0 3 c=_2 n3m_ 1.4370 273.7168
2.0 3 c=_2 n4m_ 1.4370 273.7168
2.0 3 c=_2 n=_1 1.4100 331.8740
2.0 3 c=_2 n=_2 1.3430 493.5268
2.0 3 c=_2 n=_3 1.4100 331.8740
2.0 3 c=_2 n_ 1.4100 279.0740
2.0 3 c=_2 na_ 1.4370 273.7168
2.0 3 c=_2 np_ 1.4100 331.8740
2.0 3 c=_2 o'_ 1.3550 312.9116
2.0 3 c=_2 o_ 1.3680 355.1988
2.0 3 c=_2 op_ 1.3550 340.5116
2.0 3 c=_2 p_ 1.7250 250.9988
2.0 3 c=_2 s'_ 1.7450 255.7880
2.0 3 c=_2 s3e_ 1.7750 254.9440
2.0 3 c=_2 s4e_ 1.7750 254.9440
2.0 3 c=_2 s_ 1.7750 254.9440
2.0 3 c=_2 si_ 1.8350 241.0424
2.0 3 c=_2 sp_ 1.7450 240.9880
2.0 3 c=_3 c=_3 1.3300 655.2000
2.0 3 c=_3 c_ 1.5000 322.8000
2.0 3 c=_3 cl_ 1.7320 278.5132
2.0 3 c=_3 cp_ 1.5000 322.8000
2.0 3 c=_3 ct_ 1.4250 337.6424
2.0 3 c=_3 f_ 1.3950 285.1320
2.0 3 c=_3 h_ 1.0900 361.6000
2.0 3 c=_3 i_ 2.0660 233.4432
2.0 3 c=_3 n3m_ 1.4370 273.7168
2.0 3 c=_3 n4m_ 1.4370 273.7168
2.0 3 c=_3 n=_1 1.2600 560.0000
2.0 3 c=_3 n=_2 1.4100 331.8740
2.0 3 c=_3 n=_3 1.2600 560.0000
2.0 3 c=_3 n_ 1.4100 279.0740
2.0 3 c=_3 na_ 1.4370 273.7168
2.0 3 c=_3 np_ 1.4100 331.8740
2.0 3 c=_3 o'_ 1.3550 312.9116
2.0 3 c=_3 o_ 1.3680 355.1988
2.0 3 c=_3 op_ 1.3550 340.5116
2.0 3 c=_3 p_ 1.7250 250.9988
2.0 3 c=_3 s'_ 1.7450 255.7880
2.0 3 c=_3 s3e_ 1.7750 254.9440
2.0 3 c=_3 s4e_ 1.7750 254.9440
2.0 3 c=_3 s_ 1.7750 254.9440
2.0 3 c=_3 si_ 1.8350 241.0424
2.0 3 c=_3 sp_ 1.7450 240.9880
2.0 2 c_ c_ 1.5260 322.7158
2.0 2 c_ cl_ 1.7610 314.0000
2.0 2 c_ cp_ 1.5100 283.0924
2.0 2 c_ ct_ 1.4000 340.0000
2.0 2 c_ f_ 1.3630 496.0000
2.0 2 c_ h_ 1.1050 340.6175
2.0 2 c_ i_ 2.1200 200.0000
2.0 2 c_ n+_ 1.4620 270.8836
2.0 2 c_ n3m_ 1.4700 356.5988
2.0 2 c_ n4m_ 1.4700 356.5988
2.0 2 c_ n=_ 1.4750 336.8000
2.0 3 c_ n=_1 1.4750 336.8000
2.0 3 c_ n=_2 1.4750 336.8000
2.0 3 c_ n=_3 1.4750 336.8000
2.0 2 c_ n_ 1.4600 377.5752
2.0 2 c_ na_ 1.4700 356.5988
2.0 2 c_ np_ 1.4750 336.8000
2.0 2 c_ o'_ 1.3800 318.9484
2.0 2 c_ o_ 1.4250 273.2000
2.0 2 c_ op_ 1.3800 346.5484
2.0 2 c_ p_ 1.7500 249.1344
2.0 2 c_ s'_ 1.7700 257.3324
2.0 2 c_ s_ 1.8000 228.0000
2.0 2 c_ si_ 1.8090 238.0000
2.0 2 c_ sp_ 1.7700 242.5324
2.0 2 ci_ ci_ 1.3900 280.0000
2.0 2 ci_ h_ 1.0800 363.4164
2.0 2 ci_ ni_ 1.3800 320.0000
2.0 2 cl_ cl_ 1.9880 236.5339
2.0 2 cl_ cp_ 1.7610 314.0000
2.0 2 cl_ ct_ 1.6770 292.1952
2.0 2 cl_ f_ 1.6470 207.1180
2.0 2 cl_ h_ 1.3600 345.9024
2.0 2 cl_ i_ 2.3180 189.3396
2.0 2 cl_ n+_ 1.6890 217.7248
2.0 2 cl_ n3m_ 1.6890 226.4260
2.0 2 cl_ n4m_ 1.6890 226.4260
2.0 2 cl_ n=_ 1.6620 280.3604
2.0 3 cl_ n=_1 1.6620 280.3604
2.0 3 cl_ n=_2 1.6620 280.3604
2.0 3 cl_ n=_3 1.6620 280.3604
2.0 2 cl_ n_ 1.6620 227.5604
2.0 2 cl_ na_ 1.6890 226.4260
2.0 2 cl_ np_ 1.6620 280.3604
2.0 2 cl_ o'_ 1.6070 251.7939
2.0 2 cl_ o_ 1.6500 307.0632
2.0 2 cl_ op_ 1.6070 279.3939
2.0 2 cl_ p_ 2.0430 208.8228
2.0 2 cl_ s'_ 1.9970 211.1368
2.0 2 cl_ s3e_ 2.0270 212.0812
2.0 2 cl_ s4e_ 2.0270 212.0812
2.0 2 cl_ s_ 2.0270 212.0812
2.0 2 cl_ si_ 2.0870 207.9748
2.0 2 cl_ sp_ 1.9970 196.3368
2.0 2 cp_ cp_ 1.3900 480.0000
2.0 2 cp_ ct_ 1.4000 321.6716
2.0 2 cp_ f_ 1.3630 496.0000
2.0 2 cp_ h_ 1.0800 363.4164
2.0 2 cp_ i_ 2.0410 217.4512
2.0 2 cp_ n+_ 1.4120 251.3344
2.0 2 cp_ n3m_ 1.4200 280.0000
2.0 2 cp_ n4m_ 1.4200 280.0000
2.0 2 cp_ n=_ 1.3850 316.0380
2.0 3 cp_ n=_1 1.3850 316.0380
2.0 3 cp_ n=_2 1.3850 316.0380
2.0 3 cp_ n=_3 1.3850 316.0380
2.0 2 cp_ n_ 1.4200 280.0000
2.0 2 cp_ na_ 1.4120 257.7752
2.0 2 cp_ np_ 1.3500 440.0000
2.0 2 cp_ o'_ 1.3300 297.4852
2.0 2 cp_ o_ 1.3700 384.0000
2.0 2 cp_ op_ 1.3700 420.0000
2.0 2 cp_ p_ 1.7000 235.0428
2.0 2 cp_ s'_ 1.7200 239.8024
2.0 2 cp_ s3e 1.7300 228.0000
2.0 2 cp_ s4e 1.7300 228.0000
2.0 2 cp_ s_ 1.7300 228.0000
2.0 2 cp_ si_ 1.8100 225.1676
2.0 2 cp_ sp_ 1.7106 320.0000
2.0 2 cr_ n=_ 1.2600 560.0000
2.0 3 cr_ n=_1 1.2600 560.0000
2.0 3 cr_ n=_2 1.2600 560.0000
2.0 3 cr_ n=_3 1.2600 560.0000
2.0 2 cr_ n_ 1.3200 388.0000
2.0 2 ct_ ct_ 1.2040 800.0000
2.0 2 ct_ f_ 1.3400 278.3932
2.0 2 ct_ h_ 1.0530 316.9016
2.0 2 ct_ i_ 2.0110 248.9268
2.0 2 ct_ n+_ 1.3820 278.3768
2.0 2 ct_ n3m_ 1.3820 286.8096
2.0 2 ct_ n4m_ 1.3820 286.8096
2.0 2 ct_ n=_ 1.3550 342.2448
2.0 3 ct_ n=_1 1.3550 342.2448
2.0 3 ct_ n=_2 1.3550 342.2448
2.0 3 ct_ n=_3 1.3550 342.2448
2.0 2 ct_ n_ 1.3550 289.4448
2.0 2 ct_ na_ 1.3820 286.8096
2.0 2 ct_ nt_ 1.1580 880.0000
2.0 2 ct_ o'_ 1.3000 318.8680
2.0 2 ct_ o_ 1.3130 367.8164
2.0 2 ct_ op_ 1.3000 346.4680
2.0 2 ct_ p_ 1.6700 273.4668
2.0 2 ct_ s'_ 1.6900 270.8344
2.0 2 ct_ s3e_ 1.7200 271.4328
2.0 2 ct_ s4e_ 1.7200 271.4328
2.0 2 ct_ s_ 1.7200 271.4328
2.0 2 ct_ si_ 1.7800 267.2964
2.0 2 ct_ sp_ 1.6900 256.0344
2.0 2 d_ d_ 0.7416 398.2392
2.0 2 f_ f_ 1.4170 259.0683
2.0 2 f_ h_ 1.0230 520.7304
2.0 2 f_ i_ 1.9810 174.1664
2.0 2 f_ n+_ 1.3520 178.0372
2.0 2 f_ n3m_ 1.3520 200.9852
2.0 2 f_ n4m_ 1.3520 200.9852
2.0 2 f_ n=_ 1.3250 242.1856
2.0 3 f_ n=_1 1.3250 242.1856
2.0 3 f_ n=_2 1.3250 242.1856
2.0 3 f_ n=_3 1.3250 242.1856
2.0 2 f_ n_ 1.3250 189.3856
2.0 2 f_ na_ 1.3520 200.9852
2.0 2 f_ np_ 1.3250 242.1856
2.0 2 f_ o'_ 1.2700 204.0505
2.0 2 f_ o_ 1.4180 224.0000
2.0 2 f_ op_ 1.2700 231.6505
2.0 2 f_ p_ 1.5400 230.3664
2.0 2 f_ s'_ 1.6600 195.3021
2.0 2 f_ s3e_ 1.6900 204.8184
2.0 2 f_ s4e_ 1.6900 204.8184
2.0 2 f_ s_ 1.6900 204.8184
2.0 2 f_ si_ 1.5870 297.3400
2.0 2 f_ sp_ 1.6600 180.5021
2.0 2 h_ h_ 0.7461 398.7301
2.0 2 h_ i_ 1.6940 292.0432
2.0 2 h_ n+_ 1.0650 461.1848
2.0 2 h_ n3m_ 1.0260 457.4592
2.0 2 h_ n4m_ 1.0260 457.4592
2.0 2 h_ n=_ 1.0380 551.2061
2.0 3 h_ n=_1 1.0380 551.2061
2.0 3 h_ n=_2 1.0380 551.2061
2.0 3 h_ n=_3 1.0380 551.2061
2.0 2 h_ n_ 1.0260 483.4512
2.0 2 h_ na_ 1.0260 457.4592
2.0 2 h_ np_ 1.0260 483.4512
2.0 2 h_ o'_ 0.9830 458.4610
2.0 2 h_ o_ 0.9600 493.8480
2.0 2 h_ op_ 0.9830 486.0610
2.0 2 h_ p_ 1.4300 224.0000
2.0 2 h_ s'_ 1.3730 316.8138
2.0 2 h_ s3e_ 1.3300 274.1288
2.0 2 h_ s4e_ 1.3300 274.1288
2.0 2 h_ s_ 1.3300 274.1288
2.0 2 h_ si_ 1.4630 288.3168
2.0 2 h_ sp_ 1.3730 236.5449
2.0 2 i_ i_ 2.6620 123.2110
2.0 2 i_ n+_ 2.0230 177.2764
2.0 2 i_ n3m_ 2.0230 184.0104
2.0 2 i_ n4m_ 2.0230 184.0104
2.0 2 i_ n=_ 1.9960 239.4972
2.0 3 i_ n=_1 1.9960 239.4972
2.0 3 i_ n=_2 1.9960 239.4972
2.0 3 i_ n=_3 1.9960 239.4972
2.0 2 i_ n_ 1.9960 186.6972
2.0 2 i_ na_ 2.0230 184.0104
2.0 2 i_ np_ 1.9960 239.4972
2.0 2 i_ o'_ 1.9410 213.2317
2.0 2 i_ o_ 1.9840 264.9868
2.0 2 i_ op_ 1.9410 240.8317
2.0 2 i_ p_ 2.3110 162.7080
2.0 2 i_ s'_ 2.3310 167.6272
2.0 2 i_ s3e_ 2.3610 167.7624
2.0 2 i_ s4e_ 2.3610 167.7624
2.0 2 i_ s_ 2.3610 167.7624
2.0 2 i_ si_ 2.4210 158.9664
2.0 2 i_ sp_ 2.3310 152.8272
2.0 2 n+_ n+_ 1.3940 193.5604
2.0 2 n+_ n3m_ 1.3940 211.1592
2.0 2 n+_ n4m_ 1.3940 211.1592
2.0 2 n+_ n=_ 1.3670 263.4360
2.0 3 n+_ n=_1 1.3670 263.4360
2.0 3 n+_ n=_2 1.3670 263.4360
2.0 3 n+_ n=_3 1.3670 263.4360
2.0 2 n+_ n_ 1.3670 210.6360
2.0 2 n+_ na_ 1.3940 211.1592
2.0 2 n+_ np_ 1.3670 263.4360
2.0 2 n+_ o'_ 1.3120 234.1060
2.0 2 n+_ o_ 1.3250 291.0020
2.0 2 n+_ op_ 1.3120 261.7060
2.0 2 n+_ p_ 1.6820 209.1536
2.0 2 n+_ s'_ 1.7020 198.0952
2.0 2 n+_ s_ 1.7320 200.1168
2.0 2 n+_ si_ 1.7920 206.9412
2.0 2 n+_ sp_ 1.7020 183.2952
2.0 2 n3m_ n3m_ 1.3940 220.8000
2.0 2 n3m_ n4m_ 1.3940 220.8000
2.0 2 n3m_ n=_ 1.3670 274.4968
2.0 3 n3m_ n=_1 1.3670 274.4968
2.0 3 n3m_ n=_2 1.3670 274.4968
2.0 3 n3m_ n=_3 1.3670 274.4968
2.0 2 n3m_ n_ 1.3670 221.6968
2.0 2 n3m_ na_ 1.3940 220.8000
2.0 2 n3m_ np_ 1.3670 274.4968
2.0 2 n3m_ o'_ 1.3120 246.5760
2.0 2 n3m_ o_ 1.3250 301.3500
2.0 2 n3m_ op_ 1.3120 274.1760
2.0 2 n3m_ p_ 1.6820 210.5400
2.0 2 n3m_ s'_ 1.7020 205.7752
2.0 2 n3m_ s3e_ 1.7320 206.9404
2.0 2 n3m_ s4e_ 1.7320 206.9404
2.0 2 n3m_ s_ 1.7320 206.9404
2.0 2 n3m_ si_ 1.7920 204.4236
2.0 2 n3m_ sp_ 1.7020 190.9752
2.0 2 n4m_ n4m_ 1.3940 220.8000
2.0 2 n4m_ n=_ 1.3670 274.4968
2.0 3 n4m_ n=_1 1.3670 274.4968
2.0 3 n4m_ n=_2 1.3670 274.4968
2.0 3 n4m_ n=_3 1.3670 274.4968
2.0 2 n4m_ n_ 1.3670 221.6968
2.0 2 n4m_ na_ 1.3940 220.8000
2.0 2 n4m_ np_ 1.3670 274.4968
2.0 2 n4m_ o'_ 1.3120 246.5760
2.0 2 n4m_ o_ 1.3250 301.3500
2.0 2 n4m_ op_ 1.3120 274.1760
2.0 2 n4m_ p_ 1.6820 210.5400
2.0 2 n4m_ s'_ 1.7020 205.7752
2.0 2 n4m_ s3e_ 1.7320 206.9404
2.0 2 n4m_ s4e_ 1.7320 206.9404
2.0 2 n4m_ s_ 1.7320 206.9404
2.0 2 n4m_ si_ 1.7920 204.4236
2.0 2 n4m_ sp_ 1.7020 190.9752
2.0 2 n=_ n=_ 1.2100 651.2000
2.0 2 n=_ n_ 1.3400 272.8000
2.0 2 n=_ na_ 1.3670 274.4968
2.0 2 n=_ np_ 1.3400 325.6000
2.0 2 n=_ o'_ 1.1600 575.8720
2.0 2 n=_ o_ 1.2980 354.0632
2.0 2 n=_ op_ 1.2850 319.9080
2.0 2 n=_ p_ 1.6550 272.7524
2.0 2 n=_ s'_ 1.5900 489.2400
2.0 2 n=_ s3e_ 1.7050 263.4208
2.0 2 n=_ s4e_ 1.7050 263.4208
2.0 2 n=_ s_ 1.7050 263.4208
2.0 2 n=_ si_ 1.7650 269.6064
2.0 2 n=_ sp_ 1.6750 246.2844
2.0 3 n=_1 n=_1 1.3400 325.6000
2.0 3 n=_1 n=_2 1.3400 325.6000
2.0 3 n=_1 n=_3 1.2100 651.2000
2.0 3 n=_1 n_ 1.3400 272.8000
2.0 3 n=_1 na_ 1.3670 274.4968
2.0 3 n=_1 np_ 1.3400 325.6000
2.0 3 n=_1 o'_ 1.2850 292.3080
2.0 3 n=_1 o_ 1.2980 354.0632
2.0 3 n=_1 op_ 1.2850 319.9080
2.0 3 n=_1 p_ 1.6550 272.7524
2.0 3 n=_1 s'_ 1.6750 261.0844
2.0 3 n=_1 s3e_ 1.7050 263.4208
2.0 3 n=_1 s4e_ 1.7050 263.4208
2.0 3 n=_1 s_ 1.7050 263.4208
2.0 3 n=_1 si_ 1.7650 269.6064
2.0 3 n=_1 sp_ 1.6750 246.2844
2.0 3 n=_2 n=_2 1.2760 488.0000
2.0 2 n=_2 n=_3 1.3400 325.6000
2.0 3 n=_2 n_ 1.3400 272.8000
2.0 3 n=_2 na_ 1.3670 274.4968
2.0 3 n=_2 np_ 1.3400 325.6000
2.0 3 n=_2 o'_ 1.2225 434.0900
2.0 3 n=_2 o_ 1.2980 354.0632
2.0 3 n=_2 op_ 1.2850 319.9080
2.0 3 n=_2 p_ 1.6550 272.7524
2.0 3 n=_2 s'_ 1.6325 375.1624
2.0 3 n=_2 s3e_ 1.7050 263.4208
2.0 3 n=_2 s4e_ 1.7050 263.4208
2.0 3 n=_2 s_ 1.7050 263.4208
2.0 3 n=_2 si_ 1.7650 269.6064
2.0 3 n=_2 sp_ 1.6750 246.2844
2.0 3 n=_3 n=_3 1.2100 651.2000
2.0 3 n=_3 n_ 1.3400 272.8000
2.0 3 n=_3 na_ 1.3670 274.4968
2.0 3 n=_3 np_ 1.3400 325.6000
2.0 3 n=_3 o'_ 1.1600 575.8720
2.0 3 n=_3 o_ 1.2980 354.0632
2.0 3 n=_3 op_ 1.2850 319.9080
2.0 3 n=_3 p_ 1.6550 272.7524
2.0 3 n=_3 s'_ 1.5900 489.2400
2.0 3 n=_3 s3e_ 1.7050 263.4208
2.0 3 n=_3 s4e_ 1.7050 263.4208
2.0 2 n=_3 s_ 1.7050 263.4208
2.0 3 n=_3 si_ 1.7650 269.6064
2.0 2 n=_3 sp_ 1.6750 246.2844
2.0 2 n_ n_ 1.3400 220.0000
2.0 2 n_ na_ 1.3670 221.6968
2.0 2 n_ np_ 1.3400 272.8000
2.0 2 n_ o'_ 1.2850 239.5080
2.0 2 n_ o_ 1.2980 301.2632
2.0 2 n_ op_ 1.2850 267.1080
2.0 2 n_ p_ 1.6550 219.9524
2.0 2 n_ s'_ 1.6750 208.2844
2.0 2 n_ s3e_ 1.7050 210.6208
2.0 2 n_ s4e_ 1.7050 210.6208
2.0 2 n_ s_ 1.7050 210.6208
2.0 2 n_ si_ 1.7650 216.8064
2.0 2 n_ sp_ 1.6750 193.4844
2.0 2 na_ na_ 1.3940 220.8000
2.0 2 na_ np_ 1.3670 274.4968
2.0 2 na_ o'_ 1.3120 246.5760
2.0 2 na_ o_ 1.3250 301.3500
2.0 2 na_ op_ 1.3120 274.1760
2.0 2 na_ p_ 1.6820 210.5400
2.0 2 na_ s'_ 1.7020 205.7752
2.0 2 na_ s3e_ 1.7320 206.9404
2.0 2 na_ s4e_ 1.7320 206.9404
2.0 2 na_ s_ 1.7320 206.9404
2.0 2 na_ si_ 1.7920 204.4236
2.0 2 na_ sp_ 1.7020 190.9752
2.0 2 np_ np_ 1.3400 408.0000
2.0 2 np_ o'_ 1.2850 292.3080
2.0 2 np_ o_ 1.2980 354.0632
2.0 2 np_ op_ 1.2850 319.9080
2.0 2 np_ p_ 1.6550 272.7524
2.0 2 np_ s'_ 1.6750 261.0844
2.0 2 np_ s3e_ 1.7050 263.4208
2.0 2 np_ s4e_ 1.7050 263.4208
2.0 2 np_ s_ 1.7050 263.4208
2.0 2 np_ si_ 1.7650 269.6064
2.0 2 np_ sp_ 1.6750 246.2844
2.0 2 nt_ nt_ 1.0976 1632.4955
2.0 2 nz_ nz_ 1.0976 1632.4955
2.0 2 o'_ o'_ 1.1100 484.8000
2.0 2 o'_ o_ 1.2430 323.1720
2.0 2 o'_ op_ 1.2300 272.4000
2.0 2 o'_ p_ 1.4800 524.0000
2.0 2 o'_ s'_ 1.5400 421.5188
2.0 2 o'_ s3e_ 1.6500 239.5744
2.0 2 o'_ s4e_ 1.6500 239.5744
2.0 2 o'_ s_ 1.5900 360.4188
2.0 2 o'_ si_ 1.6500 454.7464
2.0 2 o'_ sp_ 1.5600 341.2736
2.0 2 o-_ p_ 1.4800 428.0000
2.0 2 o_ o_ 1.2080 833.6868
2.0 2 o_ op_ 1.2430 350.7720
2.0 2 o_ p_ 1.6100 245.2000
4.0 13 o p 1.6100 245.2000
2.0 2 o_ s'_ 1.6330 286.7584
2.0 2 o_ s3e_ 1.6930 288.0848
2.0 2 o_ s4e_ 1.6930 288.0848
2.0 2 o_ s_ 1.6930 288.0848
2.0 2 o_ si_ 1.6650 392.8000
2.0 2 o_ sp_ 1.6330 271.9584
2.0 2 op_ op_ 1.2300 300.0000
2.0 2 op_ p_ 1.6300 286.0904
2.0 2 op_ s'_ 1.6200 262.9744
2.0 2 op_ s3e_ 1.6800 266.7748
2.0 2 op_ s4e_ 1.6800 266.7748
2.0 2 op_ s_ 1.6800 266.7748
2.0 2 op_ si 1.5870 292.2400
2.0 2 op_ sp_ 1.6500 247.8440
2.0 2 p_ p_ 1.9700 176.0000
2.0 2 p_ s'_ 1.9700 255.2524
2.0 2 p_ s-_ 1.9800 210.9800
2.0 2 p_ s3e_ 2.0200 186.8792
2.0 2 p_ s4e_ 2.0200 186.8792
2.0 2 p_ s_ 2.0200 186.8792
2.0 2 p_ si_ 1.9170 168.2072
2.0 2 p_ sp_ 1.9900 175.1796
2.0 2 s'_ s'_ 1.9700 320.0000
2.0 2 s'_ s3e_ 2.0400 189.9260
2.0 2 s'_ s4e_ 2.0400 189.9260
2.0 2 s'_ s_ 2.0400 189.9260
2.0 2 s'_ si_ 2.0800 247.5744
2.0 2 s'_ sp_ 1.9900 240.0000
2.0 2 s3e_ s3e_ 2.0000 180.0000
2.0 2 s3e_ s4e_ 2.0000 180.0000
2.0 2 s3e_ s_ 2.1000 160.0000
2.0 2 s3e_ si_ 2.1300 177.2928
2.0 2 s3e_ sp_ 2.0400 175.1260
2.0 2 s4e_ s4e_ 2.0000 180.0000
2.0 2 s4e_ s_ 2.1000 160.0000
2.0 2 s4e_ si_ 2.1300 177.2928
2.0 2 s4e_ sp_ 2.0400 175.1260
2.0 2 s_ s_ 2.0547 180.0000
2.0 2 s_ si_ 2.1300 177.2928
2.0 2 s_ sp_ 2.0400 175.1260
2.0 2 si_ si_ 2.1900 144.0000
2.0 2 si_ sp_ 2.1000 167.4260
2.0 2 sp_ sp_ 2.0100 160.0000
#quartic_bond cff91
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
!Ver Ref I J R0 K2 K3 K4
!--- --- ----- ----- ------- -------- -------- --------
3.0 10 az oah 1.6987 330.3950 -600.3590 662.1600
3.0 10 az oas 1.6614 378.8170 -590.1830 419.2000
3.0 10 az ob 2.2643 131.8700 462.6760 650.2020
2.1 8 br c 1.9390 151.1370 0.0000 0.0000
2.1 8 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200
1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=1 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=2 1.5060 312.3517 -582.1861 339.8971
2.1 8 c c_0 1.5140 312.3719 -465.8290 473.8300
1.0 1 c c_1 1.5202 253.7067 -423.0370 396.9000
2.1 8 c cl 1.7900 194.3190 0.0000 0.0000
1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628
2.1 8 c f 1.3900 403.0320 0.0000 0.0000
2.1 8 c h 1.1010 345.0000 -691.8900 844.6000
1.0 1 c h 1.1010 341.0000 -691.8900 844.6000
1.0 1 c n 1.4520 327.1657 -547.8990 526.5000
1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900
1.1 1 c n= 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=1 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=2 1.4750 336.0000 0.0000 0.0000
2.1 7 c n_2 1.4632 319.1593 -586.3243 961.4143
1.0 1 c na 1.4570 365.8052 -699.6368 998.4842
1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300
1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142
2.2 7 c o_2 1.4300 326.7273 -608.5306 689.0333
2.1 6 c o_2 1.4457 326.7273 -608.5306 689.0333
2.0 5 c oz 1.4457 326.7273 -608.5306 689.0333
1.0 1 c s 1.8230 225.2768 -327.7057 488.9722
2.2 9 c si 1.8995 189.6536 -279.4210 307.5135
1.0 4 c sio 1.9073 157.0049 -237.7023 356.0328
1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000
1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500
1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000
1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c=1 1.3400 543.9900 -1238.2025 1644.0282
1.0 1 c= c=1 1.3521 545.2663 -1005.6330 1225.7415
1.0 1 c= c=2 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c= n_2 1.3600 380.8100 -725.2168 805.6459
3.1 12 c=1 c=2 1.4400 304.9700 -519.7458 516.7039
1.0 1 c=1 h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c=2 c=2 1.3400 543.9900 -1238.2025 1644.0282
3.1 12 c=2 c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c=2 h 1.0883 365.7679 -725.5404 781.6621
2.1 8 c=2 o= 1.1600 1112.0000 0.0000 0.0000
2.1 8 c=2 s' 1.5526 567.3600 0.0000 0.0000
2.1 8 c_0 cp 1.4890 339.3574 -655.7236 670.2362
2.1 8 c_0 h 1.1220 304.8631 -623.3705 700.2828
2.1 8 c_0 o_1 1.2160 823.7948 -1878.7940 2303.5311
2.1 6 c_1 cp 1.4890 339.3574 -655.7236 670.2362
1.0 1 c_1 h 1.1110 325.5717 -632.1990 726.0003
1.0 1 c_1 n 1.4160 359.1591 -558.4730 1146.3810
2.1 8 c_1 n_2 1.3660 390.6783 -768.3798 923.2418
1.0 1 c_1 o 1.3649 368.7309 -832.4784 1274.0231
2.1 6 c_1 o_1 1.2020 851.1403 -1918.4882 2160.7659
1.0 1 c_1 o_1 1.2195 820.7018 -1875.1000 2303.7600
2.1 6 c_1 o_2 1.3683 367.1481 -794.7908 1055.2319
2.1 7 c_2 n_2 1.3580 440.6783 -828.3798 1423.2418
2.1 7 c_2 o_1 1.2063 854.2903 -1922.3407 2101.6824
2.1 7 c_2 o_2 1.3598 391.3310 -788.5655 1212.3812
3.1 12 cl p= 2.0378 158.7770 -239.1290 210.0844
2.1 8 cp cp 1.4170 470.8361 -627.6179 1327.6345
2.0 5 cp cp 1.3823 476.2720 -869.7532 1281.3640
1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345
2.1 8 cp h 1.0982 372.8251 -803.4526 894.3173
2.0 5 cp h 1.0731 374.9058 -799.8437 899.9151
2.1 7 cp n_2 1.4390 344.0452 -652.1208 1022.2242
1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909
1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671
1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134
1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655
2.1 6 cp o_2 1.4098 387.9119 -715.9186 660.2442
1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090
2.0 5 cp oz 1.3828 387.9119 -715.9186 660.2442
3.1 12 cp p= 1.7886 197.7015 -332.2507 325.7157
2.2 9 cp si 1.8634 233.2433 -276.8692 161.6659
1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498
1.1 2 cr n= 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=1 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=2 1.2600 560.0000 0.0000 0.0000
1.1 2 cr nr 1.3200 388.0000 0.0000 0.0000
2.0 5 cz oo 1.1953 854.2903 -1922.3407 2301.6824
2.0 5 cz oz 1.3398 391.3310 -788.5655 1212.3812
1.0 4 f f 1.4200 330.3795 -647.0052 760.1593
1.0 4 f h* 0.9170 695.3795 -1736.0052 2430.1593
3.1 12 f p= 1.5632 379.1441 -882.3835 1197.9185
2.1 8 h h 0.7414 414.0000 0.0000 0.0000
3.1 12 h p= 1.3861 285.2043 -575.6851 677.8456
1.0 1 h s 1.3261 275.1123 -531.3181 562.9630
2.2 9 h si 1.4783 202.7798 -305.3603 280.2685
1.0 4 h sio 1.4802 187.1010 -280.7306 258.8998
1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570
3.1 12 h* n= 1.0025 540.1120 -1500.2952 2431.0081
1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056
1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262
1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647
1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000
1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658
1.2 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200
1.0 4 h* osi 0.9494 540.3633 -1311.8663 2132.4446
1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000
3.0 10 hb ob 0.9513 665.5370 -1616.9700 2259.4700
1.1 2 hi nh 1.0053 463.9230 -1050.8070 1284.7262
2.1 7 hn2 n_2 0.9959 495.8294 -1092.7239 1441.1290
2.1 6 ho2 o_2 0.9520 534.2994 -1287.1937 1889.1396
2.0 5 ho2 oz 0.9520 534.2994 -1287.1937 1889.1396
3.0 10 hoa oah 0.9421 719.2330 -1606.4200 2199.7200
3.0 10 hos osh 0.9457 702.8730 -1531.8700 1814.8300
3.1 12 n p= 1.6580 329.1660 -713.7949 902.9188
3.1 12 n= p= 1.5880 429.1660 -751.4047 767.4308
1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099
1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437
2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000
3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198
4.0 13 o p 1.6100 245.2000 0.0000 0.0000
2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000
2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000
3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601
3.0 10 ob sz 1.6446 393.6690 -989.8420 1461.9800
3.0 10 osh sz 1.6125 420.0240 -845.6110 1438.6300
1.0 4 osi sio 1.6562 306.1232 -517.3424 673.7067
3.0 10 oss sz 1.6155 325.4430 -943.3640 1454.6700
1.0 1 s s 2.0559 197.6560 -196.1366 644.4103
2.2 9 si si 2.3384 114.2164 -140.4212 80.7084
#quadratic_angle cff91_auto
> E = K2 * (Theta - Theta0)^2
!Ver Ref I J K Theta0 K2
!--- --- ----- ----- ----- -------- -------
2.0 2 * c'_ * 120.0000 65.0000
2.0 2 *1 c'_ si_ 120.0000 34.6000
2.0 2 *2 c'_ h_ 110.0000 55.0000
2.0 2 *3 c'_ f_ 120.0000 99.0000
2.0 2 *4 c'_ s'_ 123.0000 80.0000
2.0 2 *5 c'_ s3e_ 120.0000 40.0000
2.0 2 *5 c'_ s4e_ 120.0000 40.0000
2.0 2 *5 c'_ s_ 120.0000 40.0000
2.0 2 *6 c'_ o'_ 120.0000 68.0000
2.0 2 *7 c'_ o_ 110.0000 122.0000
2.0 2 *8 c'_ n3m_ 120.0000 53.5000
2.0 2 *8 c'_ n4m_ 120.0000 53.5000
2.0 2 *8 c'_ n_ 120.0000 53.5000
2.0 2 *9 c'_ c3m_ 120.0000 40.0000
2.0 2 *9 c'_ c4m_ 120.0000 40.0000
2.0 2 *9 c'_ c_ 120.0000 40.0000
2.0 2 c_ c'_ c_ 115.0000 40.0000
2.0 2 c_ c'_ n3m_ 114.0000 82.0000
2.0 2 c_ c'_ n4m_ 114.0000 82.0000
2.0 2 c_ c'_ n_ 114.0000 82.0000
2.0 2 h_ c'_ h_ 117.0200 26.3900
2.0 2 h_ c'_ o'_ 120.0000 55.0000
2.0 2 n3m_ c'_ o'_ 125.0000 145.0000
2.0 2 n4m_ c'_ o'_ 123.0000 145.0000
2.0 2 n_ c'_ n_ 120.0000 102.0000
2.0 2 n_ c'_ o'_ 123.0000 145.0000
2.0 2 o'_ c'_ o_ 123.0000 145.0000
2.0 2 * c3m_ * 109.5000 60.0000
2.0 2 *1 c3m_ si_ 112.3000 34.6000
2.0 2 *2 c3m_ h_ 109.5000 44.0000
2.0 2 *3 c3m_ f_ 107.8000 95.0000
2.0 2 *4 c3m_ s'_ 109.5000 62.0000
2.0 2 *4 c3m_ s3e_ 109.5000 62.0000
2.0 2 *4 c3m_ s4e_ 109.5000 62.0000
2.0 2 *4 c3m_ s_ 109.5000 62.0000
2.0 2 *5 c3m_ o'_ 109.5000 70.0000
2.0 2 *5 c3m_ o3e_ 109.5000 70.0000
2.0 2 *5 c3m_ o4e_ 109.5000 70.0000
2.0 2 *5 c3m_ o_ 109.5000 70.0000
2.0 2 *6 c3m_ n3m_ 109.5000 50.0000
2.0 2 *6 c3m_ n4m_ 109.5000 50.0000
2.0 2 *6 c3m_ n_ 109.5000 50.0000
2.0 2 *7 c3m_ c3m_ 109.5000 46.0000
2.0 2 *7 c3m_ c4m_ 109.5000 46.0000
2.0 2 *7 c3m_ c_ 109.5000 46.0000
2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000
2.0 2 c3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 c3m_ c3m_ n_ 112.0000 50.0000
2.0 2 c3m_ c3m_ o3e_ 60.0000 70.0000
2.0 2 c3m_ c3m_ s3e_ 60.0000 62.0000
2.0 2 c4m_ c3m_ n_ 112.0000 50.0000
2.0 2 c_ c3m_ n_ 112.0000 50.0000
2.0 2 f_ c3m_ h_ 107.1000 62.0000
2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000
2.0 2 * c4m_ * 109.5000 60.0000
2.0 2 *1 c4m_ si_ 112.3000 34.6000
2.0 2 *2 c4m_ h_ 109.5000 44.0000
2.0 2 *3 c4m_ f_ 107.8000 95.0000
2.0 2 *4 c4m_ s'_ 109.5000 62.0000
2.0 2 *4 c4m_ s3e_ 109.5000 62.0000
2.0 2 *4 c4m_ s4e_ 109.5000 62.0000
2.0 2 *4 c4m_ s_ 109.5000 62.0000
2.0 2 *5 c4m_ o'_ 109.5000 70.0000
2.0 2 *5 c4m_ o3e_ 109.5000 70.0000
2.0 2 *5 c4m_ o4e_ 109.5000 70.0000
2.0 2 *5 c4m_ o_ 109.5000 70.0000
2.0 2 *6 c4m_ n3m_ 109.5000 50.0000
2.0 2 *6 c4m_ n4m_ 109.5000 50.0000
2.0 2 *6 c4m_ n_ 109.5000 50.0000
2.0 2 *7 c4m_ c3m_ 109.5000 46.0000
2.0 2 *7 c4m_ c4m_ 109.5000 46.0000
2.0 2 *7 c4m_ c_ 109.5000 46.0000
2.0 2 c3m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000
2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000
2.0 2 c4m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000
2.0 2 c4m_ c4m_ o_ 121.0000 46.0000
2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000
2.0 2 c_ c4m_ n_ 112.0000 50.0000
2.0 2 f_ c4m_ h_ 107.1000 62.0000
2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000
2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000
2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000
2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000
2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000
2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000
2.0 2 * c=_ * 120.0000 60.0000
2.0 2 *1 c=_ si_ 120.0000 34.6000
2.0 2 *2 c=_ h_ 120.0000 37.5000
2.0 2 *3 c=_ f_ 120.0000 96.0000
2.0 2 *4 c=_ s'_ 120.0000 40.0000
2.0 2 *4 c=_ s3e_ 120.0000 40.0000
2.0 2 *4 c=_ s4e_ 120.0000 40.0000
2.0 2 *4 c=_ s_ 120.0000 40.0000
2.0 2 *5 c=_ o'_ 120.0000 68.0000
2.0 2 *5 c=_ o_ 120.0000 68.0000
2.0 2 *6 c=_ n3m_ 120.0000 90.0000
2.0 2 *6 c=_ n4m_ 120.0000 90.0000
2.0 2 *6 c=_ n_ 120.0000 90.0000
2.0 2 *7 c=_ c3m_ 120.0000 36.2000
2.0 2 *7 c=_ c4m_ 120.0000 36.2000
2.0 2 *7 c=_ c_ 120.0000 36.2000
2.0 2 * c_ * 109.5000 60.0000
2.0 2 *1 c_ si_ 112.3000 34.6000
2.0 2 *2 c_ h_ 109.5000 44.0000
2.0 2 *3 c_ f_ 107.8000 95.0000
2.0 2 *4 c_ s'_ 109.5000 62.0000
2.0 2 *4 c_ s3m_ 109.5000 62.0000
2.0 2 *4 c_ s4m_ 109.5000 62.0000
2.0 2 *4 c_ s_ 109.5000 62.0000
2.0 2 *5 c_ o_ 109.5000 70.0000
2.0 2 *6 c_ n3m_ 109.5000 50.0000
2.0 2 *6 c_ n4m_ 109.5000 50.0000
2.0 2 *6 c_ n_ 109.5000 50.0000
2.0 2 *7 c_ c3m_ 109.5000 46.0000
2.0 2 *7 c_ c4m_ 109.5000 46.0000
2.0 2 *7 c_ c_ 109.5000 46.0000
2.0 2 c3m_ c_ n_ 114.0000 50.0000
2.0 2 c4m_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ n3m_ 114.0000 50.0000
2.0 2 c_ c_ n4m_ 114.0000 50.0000
2.0 2 c_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ o_ 110.5000 46.0000
2.0 2 c_ c_ s_ 115.0000 46.0000
2.0 2 f_ c_ h_ 107.1000 62.0000
2.0 2 * cp_ * 120.0000 65.0000
2.0 2 *1 cp_ si_ 120.0000 34.6000
2.0 2 *2 cp_ h_ 120.0000 37.0000
2.0 2 *3 cp_ f_ 120.0000 99.0000
2.0 2 *4 cp_ s'_ 120.0000 60.0000
2.0 2 *4 cp_ s3e_ 120.0000 89.0000
2.0 2 *4 cp_ s4e_ 120.0000 89.0000
2.0 2 *4 cp_ s_ 120.0000 89.0000
2.0 2 *5 cp_ o'_ 120.0000 60.0000
2.0 2 *5 cp_ o_ 120.0000 60.0000
2.0 2 *6 cp_ n3m_ 120.0000 102.0000
2.0 2 *6 cp_ n4m_ 120.0000 102.0000
2.0 2 *6 cp_ n_ 120.0000 102.0000
2.0 2 *7 cp_ c3m_ 120.0000 80.0000
2.0 2 *7 cp_ c4m_ 120.0000 80.0000
2.0 2 *7 cp_ c_ 120.0000 80.0000
2.0 2 c_ cp_ s_ 114.0000 89.0000
2.0 2 * ct_ * 180.0000 200.0000
2.0 2 * n3m_ * 109.0000 80.0000
2.0 2 *1 n3m_ si_ 109.0000 41.6000
2.0 2 *2 n3m_ f_ 109.0000 80.0000
2.0 2 *3 n3m_ h_ 110.0000 41.6000
2.0 2 *4 n3m_ s'_ 114.0000 80.0000
2.0 2 *5 n3m_ s3e_ 109.0000 80.0000
2.0 2 *5 n3m_ s4e_ 109.0000 80.0000
2.0 2 *5 n3m_ s_ 109.0000 80.0000
2.0 2 *6 n3m_ o'_ 114.0000 80.0000
2.0 2 *7 n3m_ o_ 109.0000 80.0000
2.0 2 *8 n3m_ n3m_ 109.0000 80.0000
2.0 2 *8 n3m_ n4m_ 109.0000 80.0000
2.0 2 *8 n3m_ n_ 109.0000 80.0000
2.0 2 *9 n3m_ c_ 114.0000 80.0000
2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000
2.0 2 c3m_ n3m_ c_ 113.0000 80.0000
2.0 2 c3m_ n3m_ h_ 110.0000 41.6000
2.0 2 * n4m_ * 109.0000 80.0000
2.0 2 *1 n4m_ si_ 109.0000 41.6000
2.0 2 *2 n4m_ f_ 109.0000 80.0000
2.0 2 *3 n4m_ h_ 110.0000 41.6000
2.0 2 *4 n4m_ s'_ 114.0000 80.0000
2.0 2 *5 n4m_ s3e_ 109.0000 80.0000
2.0 2 *5 n4m_ s4e_ 109.0000 80.0000
2.0 2 *5 n4m_ s_ 109.0000 80.0000
2.0 2 *6 n4m_ o'_ 114.0000 80.0000
2.0 2 *7 n4m_ o_ 109.0000 80.0000
2.0 2 *8 n4m_ n3m_ 109.0000 80.0000
2.0 2 *8 n4m_ n4m_ 109.0000 80.0000
2.0 2 *8 n4m_ n_ 109.0000 80.0000
2.0 2 *9 n4m_ c_ 110.0000 80.0000
2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000
2.0 2 c4m_ n4m_ h_ 110.0000 41.6000
2.0 2 * n_ * 120.0000 50.0000
2.0 2 *1 n_ si_ 120.0000 35.0000
2.0 2 *2 n_ f_ 120.0000 50.0000
2.0 2 *3 n_ h_ 122.0000 35.0000
2.0 2 *4 n_ s'_ 120.0000 70.0000
2.0 2 *5 n_ s3e_ 120.0000 50.0000
2.0 2 *5 n_ s4e_ 120.0000 50.0000
2.0 2 *5 n_ s_ 120.0000 50.0000
2.0 2 *6 n_ o'_ 120.0000 80.0000
2.0 2 *7 n_ o_ 120.0000 50.0000
2.0 2 *8 n_ n_ 120.0000 50.0000
2.0 2 *9 n_ c3m_ 120.0000 50.0000
2.0 2 *9 n_ c4m_ 120.0000 50.0000
2.0 2 *9 n_ c_ 120.0000 50.0000
2.0 2 * na_ * 109.0000 80.0000
2.0 2 *1 na_ si_ 109.0000 41.6000
2.0 2 *2 na_ f_ 109.0000 80.0000
2.0 2 *3 na_ h_ 110.0000 41.6000
2.0 2 *4 na_ s'_ 114.0000 80.0000
2.0 2 *5 na_ s3e_ 109.0000 80.0000
2.0 2 *5 na_ s4e_ 109.0000 80.0000
2.0 2 *5 na_ s_ 109.0000 80.0000
2.0 2 *6 na_ o'_ 114.0000 80.0000
2.0 2 *7 na_ o_ 109.0000 80.0000
2.0 2 *8 na_ n3m_ 109.0000 80.0000
2.0 2 *8 na_ n4m_ 109.0000 80.0000
2.0 2 *8 na_ n_ 109.0000 80.0000
2.0 2 *9 na_ c3m_ 109.0000 80.0000
2.0 2 *9 na_ c4m_ 109.0000 80.0000
2.0 2 *9 na_ c_ 109.0000 80.0000
2.0 2 * np_ * 120.0000 75.0000
2.0 2 *1 np_ si_ 120.0000 27.5000
2.0 2 *2 np_ f_ 120.0000 75.0000
2.0 2 *3 np_ h_ 120.0000 27.5000
2.0 2 *4 np_ s'_ 120.0000 75.0000
2.0 2 *4 np_ s3e_ 120.0000 75.0000
2.0 2 *4 np_ s4e_ 120.0000 75.0000
2.0 2 *4 np_ s_ 120.0000 75.0000
2.0 2 *5 np_ o'_ 120.0000 75.0000
2.0 2 *5 np_ o_ 120.0000 75.0000
2.0 2 *6 np_ n_ 120.0000 75.0000
2.0 2 *7 np_ c3m_ 120.0000 75.0000
2.0 2 *7 np_ c4m_ 120.0000 75.0000
2.0 2 *7 np_ c_ 120.0000 75.0000
2.0 2 * nt_ * 180.0000 50.0000
2.0 2 h_ o*_ h_ 104.5000 50.0000
2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000
2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000
2.0 2 * o_ * 109.5000 60.0000
2.0 2 *1 o_ si_ 124.1000 56.4000
2.0 2 *2 o_ h_ 109.0000 58.5000
2.0 2 *3 o_ f_ 109.5000 60.0000
2.0 2 *4 o_ s'_ 109.5000 60.0000
2.0 2 *4 o_ s3e_ 109.5000 60.0000
2.0 2 *4 o_ s4e_ 109.5000 60.0000
2.0 2 *4 o_ s_ 109.5000 60.0000
2.0 2 *5 o_ o'_ 109.5000 60.0000
2.0 2 *5 o_ o_ 109.5000 60.0000
2.0 2 *6 o_ n3m_ 120.0000 72.0000
2.0 2 *6 o_ n4m_ 120.0010 72.0000
2.0 2 *6 o_ n_ 120.0000 72.0000
2.0 2 *7 o_ c3m_ 109.5000 60.0000
2.0 2 *7 o_ c4m_ 109.5000 60.0000
2.0 2 *7 o_ c_ 109.5000 60.0000
2.0 2 si o_ si_ 149.8000 31.1000
2.0 2 * op_ * 108.0000 75.0000
2.0 2 *1 op_ si_ 106.0000 27.5000
2.0 2 * p_ * 109.5000 45.0000
4.0 13 o p o 109.5000 45.0000
2.0 2 *1 p_ si_ 109.5000 30.0000
2.0 2 *2 p_ h_ 109.5000 45.0000
2.0 2 *3 p_ f_ 109.5000 45.0000
2.0 2 *4 p_ s'_ 120.0000 100.0000
2.0 2 *5 p_ s_ 109.5000 45.0000
2.0 2 *6 p_ o'_ 120.0000 110.0000
2.0 2 *7 p_ o_ 109.5000 45.0000
2.0 2 *8 p_ n_ 109.5000 45.0000
2.0 2 *9 p_ c3m_ 109.5000 45.0000
2.0 2 *9 p_ c4m_ 109.5000 45.0000
2.0 2 *9 p_ c_ 109.5000 45.0000
2.0 2 * s3e_ * 109.5000 75.0000
2.0 2 *1 s3e_ si_ 109.5000 48.0000
2.0 2 *2 s3e_ h_ 112.0000 31.8000
2.0 2 *3 s3e_ f_ 109.5000 75.0000
2.0 2 *4 s3e_ s'_ 109.5000 75.0000
2.0 2 *4 s3e_ s3e_ 103.5000 75.0000
2.0 2 *4 s3e_ s4e_ 103.5000 75.0000
2.0 2 *4 s3e_ s_ 109.5000 75.0000
2.0 2 *5 s3e_ o'_ 113.1000 42.3000
2.0 2 *5 s3e_ o_ 113.1000 42.3000
2.0 2 *6 s3e_ n3m_ 113.1000 42.3000
2.0 2 *6 s3e_ n4m_ 113.1000 42.3000
2.0 2 *6 s3e_ n_ 113.1000 42.3000
2.0 2 *7 s3e_ c3m_ 99.0000 58.0000
2.0 2 *7 s3e_ c4m_ 99.0000 58.0000
2.0 2 *7 s3e_ c_ 99.0000 58.0000
2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000
2.0 2 * s4e_ * 109.5000 75.0000
2.0 2 *1 s4e_ si_ 109.5000 48.0000
2.0 2 *2 s4e_ h_ 112.0000 31.8000
2.0 2 *3 s4e_ f_ 109.5000 75.0000
2.0 2 *4 s4e_ s'_ 109.5000 75.0000
2.0 2 *4 s4e_ s3e_ 103.5000 75.0000
2.0 2 *4 s4e_ s4e_ 103.5000 75.0000
2.0 2 *4 s4e_ s_ 109.5000 75.0000
2.0 2 *5 s4e_ o'_ 113.1000 42.3000
2.0 2 *5 s4e_ o_ 113.1000 42.3000
2.0 2 *6 s4e_ n3m_ 113.1000 42.3000
2.0 2 *6 s4e_ n4m_ 113.1000 42.3000
2.0 2 *6 s4e_ n_ 113.1000 42.3000
2.0 2 *7 s4e_ c3m_ 99.0000 58.0000
2.0 2 *7 s4e_ c4m_ 99.0000 58.0000
2.0 2 *7 s4e_ c_ 99.0000 58.0000
2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000
2.0 2 * s_ * 109.5000 50.0000
2.0 2 *1 s_ si_ 109.5000 48.0000
2.0 2 *2 s_ h_ 112.0000 31.8000
2.0 2 *3 s_ f_ 109.5000 75.0000
2.0 2 *4 s_ s'_ 109.5000 75.0000
2.0 2 *4 s_ s3e_ 103.5000 75.0000
2.0 2 *4 s_ s4e_ 103.5000 75.0000
2.0 2 *4 s_ s_ 103.5000 75.0000
2.0 2 *5 s_ o'_ 113.1000 42.3000
2.0 2 *5 s_ o_ 113.1000 42.3000
2.0 2 *6 s_ n3m_ 113.1000 42.3000
2.0 2 *6 s_ n4m_ 113.1000 42.3000
2.0 2 *6 s_ n_ 113.1000 42.3000
2.0 2 *7 s_ c3m_ 99.0000 58.0000
2.0 2 *7 s_ c4m_ 99.0000 58.0000
2.0 2 *7 s_ c_ 102.0000 58.0000
2.0 2 * si_ * 113.5000 44.4000
2.0 2 *1 si_ si_ 113.4000 33.3000
2.0 2 *2 si_ h_ 112.0000 31.8000
2.0 2 *3 si_ f_ 117.3000 44.1000
2.0 2 *4 si_ s_ 113.1000 42.3000
2.0 2 *5 si_ o_ 113.1000 42.3000
2.0 2 *6 si_ n_ 113.5000 44.4000
2.0 2 *7 si_ c3m_ 113.5000 44.4000
2.0 2 *7 si_ c4m_ 113.5000 44.4000
2.0 2 *7 si_ c_ 113.5000 44.4000
2.0 2 * sp_ * 92.5670 120.0000
2.0 2 *1 sp_ si_ 96.0000 48.0000
2.0 2 *2 sp_ h_ 96.0000 48.0000
2.0 2 *3 sp_ f_ 92.5670 126.5060
2.0 2 *4 sp_ s'_ 92.5670 126.5060
2.0 2 *4 sp_ s_ 92.5670 126.5060
2.0 2 *5 sp_ o'_ 92.5670 126.5060
2.0 2 *5 sp_ o_ 92.5670 126.5060
2.0 2 *6 sp_ n_ 92.5670 126.5060
2.0 2 *7 sp_ c3m_ 92.5670 126.5060
2.0 2 *7 sp_ c4m_ 92.5670 126.5060
2.0 2 *7 sp_ c_ 92.5670 126.5060
#quartic_angle cff91
> Delta = Theta - Theta0
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
!Ver Ref I J K Theta0 K2 K3 K4
!--- --- ----- ----- ----- -------- -------- -------- --------
3.0 10 oah az oah 119.5540 56.2161 67.5146 75.6704
3.0 10 oah az oas 135.8500 1.5716 -23.2602 24.2341
3.0 10 oah az ob 96.9383 41.2978 -101.1850 180.8230
3.0 10 oas az oas 114.1500 112.9470 -37.6330 22.7467
3.0 10 oas az ob 97.0360 73.0531 -31.9551 5.5982
3.0 10 ob az ob 97.0360 73.0531 -31.9551 5.5982
2.1 8 br c br 109.6985 71.9700 0.0000 0.0000
2.1 8 br c c 109.1026 64.7730 0.0000 0.0000
2.1 8 br c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 br c f 109.1026 71.9700 0.0000 0.0000
2.1 8 br c h 106.9999 46.0608 0.0000 0.0000
1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583
1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271
1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=1 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=2 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c_0 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c c_1 108.5295 51.9747 -9.4851 -10.9985
2.1 8 c c cl 107.0000 61.1745 0.0000 0.0000
1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c f 109.2000 68.3715 0.0000 0.0000
1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290
1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243
1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860
1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000
2.1 7 c c n_2 109.8300 76.8966 -48.7334 18.0162
1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785
1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000
1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838
2.1 6 c c o_2 107.4100 63.3907 -13.4513 1.6650
2.0 5 c c oz 105.4100 63.3907 -13.4513 0.0000
1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687
2.2 9 c c si 112.6700 39.5160 -7.4430 0.0000
1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694
1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045
1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=2 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c_0 c cp 108.4000 43.9594 -8.3924 -9.3379
1.0 1 c_0 c h 107.8594 38.0833 -17.5074 0.0000
1.0 1 c_0 c o 106.1764 74.4143 -12.6018 -48.7850
2.1 8 c_1 c h 107.7336 40.6099 -28.8121 0.0000
1.0 1 c_1 c n 100.5663 52.0966 -5.2642 -10.7045
1.3 1 c_1 c n+ 100.5663 52.0966 -5.2642 -10.7045
2.1 8 cl c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 cl c f 109.1026 71.9700 0.0000 0.0000
2.1 8 cl c h 107.9968 51.0987 0.0000 0.0000
1.5 4 cp c cp 111.0000 44.3234 -9.4454 0.0000
1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000
2.1 8 f c f 109.1026 71.9700 0.0000 0.0000
2.1 8 f c h 108.5010 57.5760 0.0000 0.0000
1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318
1.0 1 h c n 108.9372 57.4010 2.9374 0.0000
1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000
1.1 1 h c n= 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=1 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=2 107.4989 62.7484 0.0000 0.0000
2.1 7 h c n_2 108.5330 66.9202 -13.6480 10.3280
1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003
1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000
1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006
2.1 6 h c o_2 107.6880 65.4801 -10.3498 5.8866
2.0 5 h c oz 107.6880 70.4801 -10.3498 0.0000
1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260
2.2 9 h c si 112.0355 28.7721 -13.9523 0.0000
1.0 4 h c sio 111.5360 30.2481 -15.5255 0.0000
1.0 1 s c s 111.5000 27.9677 0.0000 0.0000
1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000
1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820
Loading
Loading full blame...