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
161
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
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
2201
2202
2203
2204
2205
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
2284
2285
2286
2287
2288
2289
2290
2291
2292
2293
2294
2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
2310
2311
2312
2313
2314
2315
2316
2317
2318
2319
2320
2321
2322
2323
2324
2325
2326
2327
2328
2329
2330
2331
2332
2333
2334
2335
2336
2337
2338
2339
2340
2341
2342
2343
2344
2345
2346
2347
2348
2349
2350
2351
2352
2353
2354
2355
2356
2357
2358
2359
2360
2361
2362
2363
2364
2365
2366
2367
2368
2369
2370
2371
2372
2373
2374
2375
2376
2377
2378
2379
2380
2381
2382
2383
2384
2385
2386
2387
2388
2389
2390
2391
2392
2393
2394
2395
2396
2397
2398
2399
2400
2401
2402
2403
2404
2405
2406
2407
2408
2409
2410
2411
2412
2413
2414
2415
2416
2417
2418
2419
2420
2421
2422
2423
2424
2425
2426
2427
2428
2429
2430
2431
2432
2433
2434
2435
2436
2437
2438
2439
2440
2441
2442
2443
2444
2445
2446
2447
2448
2449
2450
2451
2452
2453
2454
2455
2456
2457
2458
2459
2460
2461
2462
2463
2464
2465
2466
2467
2468
2469
2470
2471
2472
2473
2474
2475
2476
2477
2478
2479
2480
2481
2482
2483
2484
2485
2486
2487
2488
2489
2490
2491
2492
2493
2494
2495
2496
2497
2498
2499
2500
2501
2502
2503
2504
2505
2506
2507
2508
2509
2510
2511
2512
2513
2514
2515
2516
2517
2518
2519
2520
2521
2522
2523
2524
2525
2526
2527
2528
2529
2530
2531
2532
2533
2534
2535
2536
2537
2538
2539
2540
2541
2542
2543
2544
2545
2546
2547
2548
2549
2550
2551
2552
2553
2554
2555
2556
2557
2558
2559
2560
2561
2562
2563
2564
2565
2566
2567
2568
2569
2570
2571
2572
2573
2574
2575
2576
2577
2578
2579
2580
2581
2582
2583
2584
2585
2586
2587
2588
2589
2590
2591
2592
2593
2594
2595
2596
2597
2598
2599
2600
2601
2602
2603
2604
2605
2606
2607
2608
2609
2610
2611
2612
2613
2614
2615
2616
2617
2618
2619
2620
2621
2622
2623
2624
2625
2626
2627
2628
2629
2630
2631
2632
2633
2634
2635
2636
2637
2638
2639
2640
2641
2642
2643
2644
2645
2646
2647
2648
2649
2650
2651
2652
2653
2654
2655
2656
2657
2658
2659
2660
2661
2662
2663
2664
2665
2666
2667
2668
2669
2670
2671
2672
2673
2674
2675
2676
2677
2678
2679
2680
2681
2682
2683
2684
2685
2686
2687
2688
2689
2690
2691
2692
2693
2694
2695
2696
2697
2698
2699
2700
2701
2702
2703
2704
2705
2706
2707
2708
2709
2710
2711
2712
2713
2714
2715
2716
2717
2718
2719
2720
2721
2722
2723
2724
2725
2726
2727
2728
2729
2730
2731
2732
2733
2734
2735
2736
2737
2738
2739
2740
2741
2742
2743
2744
2745
2746
2747
2748
2749
2750
2751
2752
2753
2754
2755
2756
2757
2758
2759
2760
2761
2762
2763
2764
2765
2766
2767
2768
2769
2770
2771
2772
2773
2774
2775
2776
2777
2778
2779
2780
2781
2782
2783
2784
2785
2786
2787
2788
2789
2790
2791
2792
2793
2794
2795
2796
2797
2798
2799
2800
2801
2802
2803
2804
2805
2806
2807
2808
2809
2810
2811
2812
2813
2814
2815
2816
2817
2818
2819
2820
2821
2822
2823
2824
2825
2826
2827
2828
2829
2830
2831
2832
2833
2834
2835
2836
2837
2838
2839
2840
2841
2842
2843
2844
2845
2846
2847
2848
2849
2850
2851
2852
2853
2854
2855
2856
2857
2858
2859
2860
2861
2862
2863
2864
2865
2866
2867
2868
2869
2870
2871
2872
2873
2874
2875
2876
2877
2878
2879
2880
2881
2882
2883
2884
2885
2886
2887
2888
2889
2890
2891
2892
2893
2894
2895
2896
2897
2898
2899
2900
2901
2902
2903
2904
2905
2906
2907
2908
2909
2910
2911
2912
2913
2914
2915
2916
2917
2918
2919
2920
2921
2922
2923
2924
2925
2926
2927
2928
2929
2930
2931
2932
2933
2934
2935
2936
2937
2938
2939
2940
2941
2942
2943
2944
2945
2946
2947
2948
2949
2950
2951
2952
2953
2954
2955
2956
2957
2958
2959
2960
2961
2962
2963
2964
2965
2966
2967
2968
2969
2970
2971
2972
2973
2974
2975
2976
2977
2978
2979
2980
2981
2982
2983
2984
2985
2986
2987
2988
2989
2990
2991
2992
2993
2994
2995
2996
2997
2998
2999
3000
3001
3002
3003
3004
3005
3006
3007
3008
3009
3010
3011
3012
3013
3014
3015
3016
3017
3018
3019
3020
3021
3022
3023
3024
3025
3026
3027
3028
3029
3030
3031
3032
3033
3034
3035
3036
3037
3038
3039
3040
3041
3042
3043
3044
3045
3046
3047
3048
3049
3050
3051
3052
3053
3054
3055
3056
3057
3058
3059
3060
3061
3062
3063
3064
3065
3066
3067
3068
3069
3070
3071
3072
3073
3074
3075
3076
3077
3078
3079
3080
3081
3082
3083
3084
3085
3086
3087
3088
3089
3090
3091
3092
3093
3094
3095
3096
3097
3098
3099
3100
3101
3102
3103
3104
3105
3106
3107
3108
3109
3110
3111
3112
3113
3114
3115
3116
3117
3118
3119
3120
3121
3122
3123
3124
3125
3126
3127
3128
3129
3130
3131
3132
3133
3134
3135
3136
3137
3138
3139
3140
3141
3142
3143
3144
3145
3146
3147
3148
3149
3150
3151
3152
3153
3154
3155
3156
3157
3158
3159
3160
3161
3162
3163
3164
3165
3166
3167
3168
3169
3170
3171
3172
3173
3174
3175
3176
3177
3178
3179
3180
3181
3182
3183
3184
3185
3186
3187
3188
3189
3190
3191
3192
3193
3194
3195
3196
3197
3198
3199
3200
3201
3202
3203
3204
3205
3206
3207
3208
3209
3210
3211
3212
3213
3214
3215
3216
3217
3218
3219
3220
3221
3222
3223
3224
3225
3226
3227
3228
3229
3230
3231
3232
3233
3234
3235
3236
3237
3238
3239
3240
3241
3242
3243
3244
3245
3246
3247
3248
3249
3250
3251
3252
3253
3254
3255
3256
3257
3258
3259
3260
3261
3262
3263
3264
3265
3266
3267
3268
3269
3270
3271
3272
3273
3274
3275
3276
3277
3278
3279
3280
3281
3282
3283
3284
3285
3286
3287
3288
3289
3290
3291
3292
3293
3294
3295
3296
3297
3298
3299
3300
3301
3302
3303
3304
3305
3306
3307
3308
3309
3310
3311
3312
3313
3314
3315
3316
3317
3318
3319
3320
3321
3322
3323
3324
3325
3326
3327
3328
3329
3330
3331
3332
3333
3334
3335
3336
3337
3338
3339
3340
3341
3342
3343
3344
3345
3346
3347
3348
3349
3350
3351
3352
3353
3354
3355
3356
3357
3358
3359
3360
3361
3362
3363
3364
3365
3366
3367
3368
3369
3370
3371
3372
3373
3374
3375
3376
3377
3378
3379
3380
3381
3382
3383
3384
3385
3386
3387
3388
3389
3390
3391
3392
3393
3394
3395
3396
3397
3398
3399
3400
3401
3402
3403
3404
3405
3406
3407
3408
3409
3410
3411
3412
3413
3414
3415
3416
3417
3418
3419
3420
3421
3422
3423
3424
3425
3426
3427
3428
3429
3430
3431
3432
3433
3434
3435
3436
3437
3438
3439
3440
3441
3442
3443
3444
3445
3446
3447
3448
3449
3450
3451
3452
3453
3454
3455
3456
3457
3458
3459
3460
3461
3462
3463
3464
3465
3466
3467
3468
3469
3470
3471
3472
3473
3474
3475
3476
3477
3478
3479
3480
3481
3482
3483
3484
3485
3486
3487
3488
3489
3490
3491
3492
3493
3494
3495
3496
3497
3498
3499
3500
3501
3502
3503
3504
3505
3506
3507
3508
3509
3510
3511
3512
3513
3514
3515
3516
3517
3518
3519
3520
3521
3522
3523
3524
3525
3526
3527
3528
3529
3530
3531
3532
3533
3534
3535
3536
3537
3538
3539
3540
3541
3542
3543
3544
3545
3546
3547
3548
3549
3550
3551
3552
3553
3554
3555
3556
3557
3558
3559
3560
3561
3562
3563
3564
3565
3566
3567
3568
3569
3570
3571
3572
3573
3574
3575
3576
3577
3578
3579
3580
3581
3582
3583
3584
3585
3586
3587
3588
3589
3590
3591
3592
3593
3594
3595
3596
3597
3598
3599
3600
3601
3602
3603
3604
3605
3606
3607
3608
3609
3610
3611
3612
3613
3614
3615
3616
3617
3618
3619
3620
3621
3622
3623
3624
3625
3626
3627
3628
3629
3630
3631
3632
3633
3634
3635
3636
3637
3638
3639
3640
3641
3642
3643
3644
3645
3646
3647
3648
3649
3650
3651
3652
3653
3654
3655
3656
3657
3658
3659
3660
3661
3662
3663
3664
3665
3666
3667
3668
3669
3670
3671
3672
3673
3674
3675
3676
3677
3678
3679
3680
3681
3682
3683
3684
3685
3686
3687
3688
3689
3690
3691
3692
3693
3694
3695
3696
3697
3698
3699
3700
3701
3702
3703
3704
3705
3706
3707
3708
3709
3710
3711
3712
3713
3714
3715
3716
3717
3718
3719
3720
3721
3722
3723
3724
3725
3726
3727
3728
3729
3730
3731
3732
3733
3734
3735
3736
3737
3738
3739
3740
3741
3742
3743
3744
3745
3746
3747
3748
3749
3750
3751
3752
3753
3754
3755
3756
3757
3758
3759
3760
3761
3762
3763
3764
3765
3766
3767
3768
3769
3770
3771
3772
3773
3774
3775
3776
3777
3778
3779
3780
3781
3782
3783
3784
3785
3786
3787
3788
3789
3790
3791
3792
3793
3794
3795
3796
3797
3798
3799
3800
3801
3802
3803
3804
3805
3806
3807
3808
3809
3810
3811
3812
3813
3814
3815
3816
3817
3818
3819
3820
3821
3822
3823
3824
3825
3826
3827
3828
3829
3830
3831
3832
3833
3834
3835
3836
3837
3838
3839
3840
3841
3842
3843
3844
3845
3846
3847
3848
3849
3850
3851
3852
3853
3854
3855
3856
3857
3858
3859
3860
3861
3862
3863
3864
3865
3866
3867
3868
3869
3870
3871
3872
3873
3874
3875
3876
3877
3878
3879
3880
3881
3882
3883
3884
3885
3886
3887
3888
3889
3890
3891
3892
3893
3894
3895
3896
3897
3898
3899
3900
3901
3902
3903
3904
3905
3906
3907
3908
3909
3910
3911
3912
3913
3914
3915
3916
3917
3918
3919
3920
3921
3922
3923
3924
3925
3926
3927
3928
3929
3930
3931
3932
3933
3934
3935
3936
3937
3938
3939
3940
3941
3942
3943
3944
3945
3946
3947
3948
3949
3950
3951
3952
3953
3954
3955
3956
3957
3958
3959
3960
3961
3962
3963
3964
3965
3966
3967
3968
3969
3970
3971
3972
3973
3974
3975
3976
3977
3978
3979
3980
3981
3982
3983
3984
3985
3986
3987
3988
3989
3990
3991
3992
3993
3994
3995
3996
3997
3998
3999
4000
4001
4002
4003
4004
4005
4006
4007
4008
4009
4010
4011
4012
4013
4014
4015
4016
4017
4018
4019
4020
4021
4022
4023
4024
4025
4026
4027
4028
4029
4030
4031
4032
4033
4034
4035
4036
4037
4038
4039
4040
4041
4042
4043
4044
4045
4046
4047
4048
4049
4050
4051
4052
4053
4054
4055
4056
4057
4058
4059
4060
4061
4062
4063
4064
4065
4066
4067
4068
4069
4070
4071
4072
4073
4074
4075
4076
4077
4078
4079
4080
4081
4082
4083
4084
4085
4086
4087
4088
4089
4090
4091
4092
4093
4094
4095
4096
4097
4098
4099
4100
4101
4102
4103
4104
4105
4106
4107
4108
4109
4110
4111
4112
4113
4114
4115
4116
4117
4118
4119
4120
4121
4122
4123
4124
4125
4126
4127
4128
4129
4130
4131
4132
4133
4134
4135
4136
4137
4138
4139
4140
4141
4142
4143
4144
4145
4146
4147
4148
4149
4150
4151
4152
4153
4154
4155
4156
4157
4158
4159
4160
4161
4162
4163
4164
4165
4166
4167
4168
4169
4170
4171
4172
4173
4174
4175
4176
4177
4178
4179
4180
4181
4182
4183
4184
4185
4186
4187
4188
4189
4190
4191
4192
4193
4194
4195
4196
4197
4198
4199
4200
4201
4202
4203
4204
4205
4206
4207
4208
4209
4210
4211
4212
4213
4214
4215
4216
4217
4218
4219
4220
4221
4222
4223
4224
4225
4226
4227
4228
4229
4230
4231
4232
4233
4234
4235
4236
4237
4238
4239
4240
4241
4242
4243
4244
4245
4246
4247
4248
4249
4250
4251
4252
4253
4254
4255
4256
4257
4258
4259
4260
4261
4262
4263
4264
4265
4266
4267
4268
4269
4270
4271
4272
4273
4274
4275
4276
4277
4278
4279
4280
4281
4282
4283
4284
4285
4286
4287
4288
4289
4290
4291
4292
4293
4294
4295
4296
4297
4298
4299
4300
4301
4302
4303
4304
4305
4306
4307
4308
4309
4310
4311
4312
4313
4314
4315
4316
4317
4318
4319
4320
4321
4322
4323
4324
4325
4326
4327
4328
4329
4330
4331
4332
4333
4334
4335
4336
4337
4338
4339
4340
4341
4342
4343
4344
4345
4346
4347
4348
4349
4350
4351
4352
4353
4354
4355
4356
4357
4358
4359
4360
4361
4362
4363
4364
4365
4366
4367
4368
4369
4370
4371
4372
4373
4374
4375
4376
4377
4378
4379
4380
4381
4382
4383
4384
4385
4386
4387
4388
4389
4390
4391
4392
4393
4394
4395
4396
4397
4398
4399
4400
4401
4402
4403
4404
4405
4406
4407
4408
4409
4410
4411
4412
4413
4414
4415
4416
4417
4418
4419
4420
4421
4422
4423
4424
4425
4426
4427
4428
4429
4430
4431
4432
4433
4434
4435
4436
4437
4438
4439
4440
4441
4442
4443
4444
4445
4446
4447
4448
4449
4450
4451
4452
4453
4454
4455
4456
4457
4458
4459
4460
4461
4462
4463
4464
4465
4466
4467
4468
4469
4470
4471
4472
4473
4474
4475
4476
4477
4478
4479
4480
4481
4482
4483
4484
4485
4486
4487
4488
4489
4490
4491
4492
4493
4494
4495
4496
4497
4498
4499
4500
4501
4502
4503
4504
4505
4506
4507
4508
4509
4510
4511
4512
4513
4514
4515
4516
4517
4518
4519
4520
4521
4522
4523
4524
4525
4526
4527
4528
4529
4530
4531
4532
4533
4534
4535
4536
4537
4538
4539
4540
4541
4542
4543
4544
4545
4546
4547
4548
4549
4550
4551
4552
4553
4554
4555
4556
4557
4558
4559
4560
4561
4562
4563
4564
4565
4566
4567
4568
4569
4570
4571
4572
4573
4574
4575
4576
4577
4578
4579
4580
4581
4582
4583
4584
4585
4586
4587
4588
4589
4590
4591
4592
4593
4594
4595
4596
4597
4598
4599
4600
4601
4602
4603
4604
4605
4606
4607
4608
4609
4610
4611
4612
4613
4614
4615
4616
4617
4618
4619
4620
4621
4622
4623
4624
4625
4626
4627
4628
4629
4630
4631
4632
4633
4634
4635
4636
4637
4638
4639
4640
4641
4642
4643
4644
4645
4646
4647
4648
4649
4650
4651
4652
4653
4654
4655
4656
4657
4658
4659
4660
4661
4662
4663
4664
4665
4666
4667
4668
4669
4670
4671
4672
4673
4674
4675
4676
4677
4678
4679
4680
4681
4682
4683
4684
4685
4686
4687
4688
4689
4690
4691
4692
4693
4694
4695
4696
4697
4698
4699
4700
4701
4702
4703
4704
4705
4706
4707
4708
4709
4710
4711
4712
4713
4714
4715
4716
4717
4718
4719
4720
4721
4722
4723
4724
4725
4726
4727
4728
4729
4730
4731
4732
4733
4734
4735
4736
4737
4738
4739
4740
4741
4742
4743
4744
4745
4746
4747
4748
4749
4750
4751
4752
4753
4754
4755
4756
4757
4758
4759
4760
4761
4762
4763
4764
4765
4766
4767
4768
4769
4770
4771
4772
4773
4774
4775
4776
4777
4778
4779
4780
4781
4782
4783
4784
4785
4786
4787
4788
4789
4790
4791
4792
4793
4794
4795
4796
4797
4798
4799
4800
4801
4802
4803
4804
4805
4806
4807
4808
4809
4810
4811
4812
4813
4814
4815
4816
4817
4818
4819
4820
4821
4822
4823
4824
4825
4826
4827
4828
4829
4830
4831
4832
4833
4834
4835
4836
4837
4838
4839
4840
4841
4842
4843
4844
4845
4846
4847
4848
4849
4850
4851
4852
4853
4854
4855
4856
4857
4858
4859
4860
4861
4862
4863
4864
4865
4866
4867
4868
4869
4870
4871
4872
4873
4874
4875
4876
4877
4878
4879
4880
4881
4882
4883
4884
4885
4886
4887
4888
4889
4890
4891
4892
4893
4894
4895
4896
4897
4898
4899
4900
4901
4902
4903
4904
4905
4906
4907
4908
4909
4910
4911
4912
4913
4914
4915
4916
4917
4918
4919
4920
4921
4922
4923
4924
4925
4926
4927
4928
4929
4930
4931
4932
4933
4934
4935
4936
4937
4938
4939
4940
4941
4942
4943
4944
4945
4946
4947
4948
4949
4950
4951
4952
4953
4954
4955
4956
4957
4958
4959
4960
4961
4962
4963
4964
4965
4966
4967
4968
4969
4970
4971
4972
4973
4974
4975
4976
4977
4978
4979
4980
4981
4982
4983
4984
4985
4986
4987
4988
4989
4990
4991
4992
4993
4994
4995
4996
4997
4998
4999
5000
5001
5002
5003
5004
5005
5006
5007
5008
5009
5010
5011
5012
5013
5014
5015
5016
5017
5018
5019
5020
5021
5022
5023
5024
5025
5026
5027
5028
5029
5030
5031
5032
5033
5034
5035
5036
5037
5038
5039
5040
5041
5042
5043
5044
5045
5046
5047
5048
5049
5050
5051
5052
5053
5054
5055
5056
5057
5058
5059
5060
5061
5062
5063
5064
5065
5066
5067
5068
5069
5070
5071
5072
5073
5074
5075
5076
5077
5078
5079
5080
5081
5082
5083
5084
5085
5086
5087
5088
5089
5090
5091
5092
5093
5094
5095
5096
5097
5098
5099
5100
5101
5102
5103
5104
5105
5106
5107
5108
5109
5110
5111
5112
5113
5114
5115
5116
5117
5118
5119
5120
5121
5122
5123
5124
5125
5126
5127
5128
5129
5130
5131
5132
5133
5134
5135
5136
5137
|
----- GAMESS execution script 'rungms' -----
This job is running on host firzens
under operating system Linux at Mon Aug 14 12:09:29 IST 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda11 254243428 112969812 128335736 47% /
GAMESS temporary binary files will be written to /scr/sagar
GAMESS supplementary output files will be written to /home/sagar/gamess/scratch
Copying input file dvb_ir.inp to your run's scratch directory...
Assuming a single but multicore node.
Distributed Data Interface kickoff program.
Initiating 4 compute processes on 1 nodes to run the following command:
/home/sagar/gamess/gamess.02.x dvb_ir
******************************************************
* GAMESS VERSION = 20 APR 2017 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO,
YUYA NAKAJIMA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Mon Aug 14 12:09:30 2017
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN NPRINT=3 NOSYM=1
INPUT CARD> AIMPAC=.TRUE. $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DFT DFTTYP=B3LYP $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $CPHF CPHF=AO $END
INPUT CARD> $SYSTEM MWORDS=250 $END
INPUT CARD> $DATA
INPUT CARD>divinylbenzene
INPUT CARD> cnh 2
INPUT CARD>
INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000
INPUT CARD> C 6.0 1.4152533224 -0.2302217854 0.0000000000
INPUT CARD> C 6.0 -0.4951331558 1.3144608674 0.0000000000
INPUT CARD> C 6.0 0.4951331558 -1.3144608674 0.0000000000
INPUT CARD> C 6.0 0.8894090436 1.0909493743 0.0000000000
INPUT CARD> C 6.0 -0.8894090436 -1.0909493743 0.0000000000
INPUT CARD> H 1.0 -0.8795511985 2.3437343748 0.0000000000
INPUT CARD> H 1.0 0.8795511985 -2.3437343748 0.0000000000
INPUT CARD> H 1.0 1.5779041557 1.9450061275 0.0000000000
INPUT CARD> H 1.0 -1.5779041557 -1.9450061275 0.0000000000
INPUT CARD> C 6.0 2.8845844962 -0.5210893778 0.0000000000
INPUT CARD> C 6.0 -2.8845844962 0.5210893778 0.0000000000
INPUT CARD> H 1.0 3.1403356810 -1.5919605685 0.0000000000
INPUT CARD> H 1.0 -3.1403356810 1.5919605685 0.0000000000
INPUT CARD> C 6.0 3.8800428103 0.3822535424 0.0000000000
INPUT CARD> C 6.0 -3.8800428103 -0.3822535424 0.0000000000
INPUT CARD> H 1.0 3.6946765858 1.4624389570 0.0000000000
INPUT CARD> H 1.0 -3.6946765858 -1.4624389570 0.0000000000
INPUT CARD> H 1.0 4.9316453546 0.0711049543 0.0000000000
INPUT CARD> H 1.0 -4.9316453546 -0.0711049543 0.0000000000
INPUT CARD> $END
250000000 WORDS OF MEMORY AVAILABLE
* * * WARNING * * *
OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS.
YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY
A) TRANSLATION TO THE CENTER OF MASS, THEN
B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR.
HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY,
SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES,
OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA
WILL NOT BE USED CORRECTLY IN THIS RUN.
THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY
BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY
UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION.
AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT
THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED.
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
divinylbenzene
THE POINT GROUP OF THE MOLECULE IS CNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 109.440 IYY= 736.960 IZZ= 846.400
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 2.6723873767 -0.4474975755 0.0000000000
C 6.0 -2.6723873767 0.4474975755 0.0000000000
C 6.0 0.9240960654 -2.4882983238 0.0000000000
C 6.0 -0.9240960654 2.4882983238 0.0000000000
C 6.0 -1.6903153450 -2.0537513083 0.0000000000
C 6.0 1.6903153450 2.0537513083 0.0000000000
H 1.0 1.6414811999 -4.4367028535 0.0000000000
H 1.0 -1.6414811999 4.4367028535 0.0000000000
H 1.0 -2.9988792133 -3.6616122240 0.0000000000
H 1.0 2.9988792133 3.6616122240 0.0000000000
C 6.0 -5.4464326291 1.0100734457 0.0000000000
C 6.0 5.4464326291 -1.0100734457 0.0000000000
H 1.0 -5.9203094679 3.0359538093 0.0000000000
H 1.0 5.9203094679 -3.0359538093 0.0000000000
C 6.0 -7.3354999945 -0.6882242783 0.0000000000
C 6.0 7.3354999945 0.6882242783 0.0000000000
H 1.0 -6.9947119163 -2.7310867941 0.0000000000
H 1.0 6.9947119163 2.7310867941 0.0000000000
H 1.0 -9.3199827904 -0.0909969393 0.0000000000
H 1.0 9.3199827904 0.0909969393 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 *
2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 *
3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 *
4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 *
5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000
6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 *
7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 *
8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979
9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 *
10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171
11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 *
12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745
13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960
14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 4.0607702
15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 3.0734574
16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 4.9917930
17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 2.8297580 *
18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 5.2472500
19 H 6.3488929 3.5292791 5.5673925 4.6478418 4.1689036
20 H 3.5292791 6.3488929 4.6478418 5.5673925 5.9359114
6 C 7 H 8 H 9 H 10 H
1 C 1.4219724 * 2.1803468 * 3.4483878 3.4495619 2.1813005 *
2 C 2.4601465 * 3.4483878 2.1803468 * 2.1813005 * 3.4495619
3 C 2.4375094 * 1.0987180 * 3.9079598 2.1668113 * 3.4346060
4 C 1.4024673 * 3.9079598 1.0987180 * 3.4346060 2.1668113 *
5 C 2.8151156 * 2.1676463 * 3.4346979 1.0970134 * 3.9121171
6 C 0.0000000 3.4346979 2.1676463 * 3.9121171 1.0970134 *
7 H 3.4346979 0.0000000 5.0066760 2.4895925 * 4.3452263
8 H 2.1676463 * 5.0066760 0.0000000 4.3452263 2.4895925 *
9 H 3.9121171 2.4895925 * 4.3452263 0.0000000 5.0091238
10 H 1.0970134 * 4.3452263 2.4895925 * 5.0091238 0.0000000
11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588
12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 *
13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298
14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944
15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073
16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 *
17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013
18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 *
19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121
20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555
11 C 12 C 13 H 14 H 15 C
1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782
2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 *
3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852
4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509
5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574
6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930
7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260
8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821
9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 *
10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073
11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 *
12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519
13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 *
14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406
15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000
16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535
17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 *
18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057
19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 *
20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430
16 C 17 H 18 H 19 H 20 H
1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791
2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 6.3488929
3 C 3.7863509 4.1924221 4.2365376 5.5673925 4.6478418
4 C 4.4733852 4.2365376 4.1924221 4.6478418 5.5673925
5 C 4.9917930 2.8297580 * 5.2472500 4.1689036 5.9359114
6 C 3.0734574 5.2472500 2.8297580 * 5.9359114 4.1689036
7 H 4.0538821 4.6583518 4.7341194 6.2397796 4.7170877
8 H 5.1479260 4.7341194 4.6583518 4.7170877 6.2397796
9 H 5.9334073 2.1710819 * 6.2778013 3.8417555 6.8146121
10 H 2.7824518 * 6.2778013 2.1710819 * 6.8146121 3.8417555
11 C 6.7660519 2.1425765 * 6.6462633 2.1309980 * 7.8291721
12 C 1.3442342 * 6.6462633 2.1425765 * 7.8291721 2.1309980 *
13 H 7.1238406 3.1042955 6.8362394 2.4442948 * 8.2140051
14 H 2.1082429 * 6.8362394 3.1042955 8.2140051 2.4442948 *
15 C 7.7976535 1.0959750 * 7.7961057 1.0966683 * 8.8233430
16 C 0.0000000 7.7961057 1.0959750 * 8.8233430 1.0966683 *
17 H 7.7961057 0.0000000 7.9471662 1.8616933 * 8.7615745
18 H 1.0959750 * 7.9471662 0.0000000 8.7615745 1.8616933 *
19 H 8.8233430 1.8616933 * 8.7615745 0.0000000 9.8643159
20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
3 S 1 71.6168373 0.154328967295
3 S 2 13.0450963 0.535328142282
3 S 3 3.5305122 0.444634542185
4 L 4 2.9412494 -0.099967229187 0.155916274999
4 L 5 0.6834831 0.399512826089 0.607683718598
4 L 6 0.2222899 0.700115468880 0.391957393099
C
7 S 7 71.6168373 0.154328967295
7 S 8 13.0450963 0.535328142282
7 S 9 3.5305122 0.444634542185
8 L 10 2.9412494 -0.099967229187 0.155916274999
8 L 11 0.6834831 0.399512826089 0.607683718598
8 L 12 0.2222899 0.700115468880 0.391957393099
C
11 S 13 71.6168373 0.154328967295
11 S 14 13.0450963 0.535328142282
11 S 15 3.5305122 0.444634542185
12 L 16 2.9412494 -0.099967229187 0.155916274999
12 L 17 0.6834831 0.399512826089 0.607683718598
12 L 18 0.2222899 0.700115468880 0.391957393099
H
14 S 19 3.4252509 0.154328967295
14 S 20 0.6239137 0.535328142282
14 S 21 0.1688554 0.444634542185
H
16 S 22 3.4252509 0.154328967295
16 S 23 0.6239137 0.535328142282
16 S 24 0.1688554 0.444634542185
C
19 S 25 71.6168373 0.154328967295
19 S 26 13.0450963 0.535328142282
19 S 27 3.5305122 0.444634542185
20 L 28 2.9412494 -0.099967229187 0.155916274999
20 L 29 0.6834831 0.399512826089 0.607683718598
20 L 30 0.2222899 0.700115468880 0.391957393099
H
22 S 31 3.4252509 0.154328967295
22 S 32 0.6239137 0.535328142282
22 S 33 0.1688554 0.444634542185
C
25 S 34 71.6168373 0.154328967295
25 S 35 13.0450963 0.535328142282
25 S 36 3.5305122 0.444634542185
26 L 37 2.9412494 -0.099967229187 0.155916274999
26 L 38 0.6834831 0.399512826089 0.607683718598
26 L 39 0.2222899 0.700115468880 0.391957393099
H
28 S 40 3.4252509 0.154328967295
28 S 41 0.6239137 0.535328142282
28 S 42 0.1688554 0.444634542185
H
30 S 43 3.4252509 0.154328967295
30 S 44 0.6239137 0.535328142282
30 S 45 0.1688554 0.444634542185
TOTAL NUMBER OF BASIS SET SHELLS = 30
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60
NUMBER OF ELECTRONS = 70
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35
NUMBER OF OCCUPIED ORBITALS (BETA ) = 35
TOTAL NUMBER OF ATOMS = 20
THE NUCLEAR REPULSION ENERGY IS 445.9370123699
*** WARNING ***
KEYWORD DFTTYP IN $DFT IS NOW OBSOLETE.
PLEASE ENTER DFTTYP IN THE $CONTRL GROUP IN FUTURE INPUT FILES.
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=B3LYP
NRAD = 96 NLEB = 302
NRAD0 = 96 NLEB0 = 302
SWOFF = 5.00E-03 (PURE SCF -> DFT)
SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
THRESH= 0.00E+00 GTHRE= 1.00E+00
GRIMME'S EMPIRICAL DISPERSION CORRECTION= F
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=B3LYP TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 1 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= T FRIEND=
NPRINT= 3 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 250000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 250000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 60 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 60
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000
RDHESS= F PURIFY= F PRTIFC= F
VIBANL= T DECOMP= F PROJCT= F
SCLFAC= 1.00000 PRTSCN= F NPRT = 0
PULCOR= F NPUN = 0 REDOVB= T
HSSTYP=GENERAL
THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES:
298.15000
Old integral subroutine is used
------------------------------
CPHF RESPONSE SOLUTION OPTIONS
------------------------------
POLAR = F NWORD = 0
CPHF =AO
********************
1 ELECTRON INTEGRALS
********************
OVERLAP MATRIX
1 2 3 4 5
1 C 1 S 1.000000
2 C 1 S 0.248362 1.000000
3 C 1 X 0.000000 0.000000 1.000000
4 C 1 Y 0.000000 -0.000000 0.000000 1.000000
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000
6 C 2 S 0.000000 0.000303 -0.000814 0.000136 0.000000
7 C 2 S 0.000303 0.021870 -0.035244 0.005902 0.000000
8 C 2 X 0.000814 0.035244 -0.052682 0.010215 0.000000
9 C 2 Y -0.000136 -0.005902 0.010215 0.006607 0.000000
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.008318
11 C 3 S 0.000001 0.035571 -0.038393 -0.044817 0.000000
12 C 3 S 0.035571 0.353710 -0.247141 -0.288491 0.000000
13 C 3 X 0.038393 0.247141 -0.020320 -0.262610 0.000000
14 C 3 Y 0.044817 0.288491 -0.262610 -0.101898 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.204650
16 C 4 S 0.000000 0.001586 -0.002876 0.002347 0.000000
17 C 4 S 0.001586 0.056188 -0.064682 0.052800 0.000000
18 C 4 X 0.002876 0.064682 -0.058660 0.066910 0.000000
19 C 4 Y -0.002347 -0.052800 0.066910 -0.031311 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.023307
21 C 5 S 0.000000 0.001566 -0.003444 -0.001268 0.000000
22 C 5 S 0.001566 0.055779 -0.077848 -0.028662 0.000000
23 C 5 X 0.003444 0.077848 -0.096456 -0.044025 0.000000
24 C 5 Y 0.001268 0.028662 -0.044025 0.006910 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.023119
26 C 6 S 0.000001 0.035577 -0.021571 0.054940 0.000000
27 C 6 S 0.035577 0.353743 -0.138843 0.353620 0.000000
28 C 6 X 0.021571 0.138843 0.133677 0.180827 0.000000
29 C 6 Y -0.054940 -0.353620 0.180827 -0.255874 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.204675
31 H 7 S 0.005093 0.093008 -0.030196 -0.116846 0.000000
32 H 8 S 0.000080 0.005902 -0.006517 0.007378 0.000000
33 H 9 S 0.000079 0.005884 -0.008541 -0.004840 0.000000
34 H 10 S 0.005080 0.092845 0.009544 0.120122 0.000000
35 C 11 S 0.000000 0.000000 -0.000000 0.000000 0.000000
36 C 11 S 0.000000 0.000260 -0.000566 0.000102 0.000000
37 C 11 X 0.000000 0.000566 -0.001167 0.000224 0.000000
38 C 11 Y -0.000000 -0.000102 0.000224 0.000043 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000083
40 C 12 S 0.000000 0.029550 0.048306 -0.009796 0.000000
41 C 12 S 0.029550 0.317606 0.344966 -0.069959 0.000000
42 C 12 X -0.048306 -0.344966 -0.300232 0.096966 0.000000
43 C 12 Y 0.009796 0.069959 0.096966 0.158241 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.177906
45 H 13 S 0.000000 0.000082 -0.000163 0.000066 0.000000
46 H 14 S 0.004869 0.090067 0.091769 -0.073136 0.000000
47 C 15 S 0.000000 0.000000 -0.000000 -0.000000 0.000000
48 C 15 S 0.000000 0.000007 -0.000019 -0.000000 0.000000
49 C 15 X 0.000000 0.000019 -0.000048 -0.000001 0.000000
50 C 15 Y 0.000000 0.000000 -0.000001 0.000002 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000002
52 C 16 S 0.000000 0.001159 0.002722 0.000663 0.000000
53 C 16 S 0.001159 0.046884 0.069070 0.016822 0.000000
54 C 16 X -0.002722 -0.069070 -0.092295 -0.027126 0.000000
55 C 16 Y -0.000663 -0.016822 -0.027126 0.012475 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.019082
57 H 17 S 0.000000 0.000024 -0.000053 -0.000013 0.000000
58 H 18 S 0.000741 0.024680 0.029719 0.021855 0.000000
59 H 19 S 0.000000 0.000000 -0.000001 0.000000 0.000000
60 H 20 S 0.000058 0.004808 0.008106 0.000657 0.000000
6 7 8 9 10
6 C 2 S 1.000000
7 C 2 S 0.248362 1.000000
8 C 2 X -0.000000 0.000000 1.000000
9 C 2 Y -0.000000 0.000000 0.000000 1.000000
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000
11 C 3 S 0.000000 0.001586 0.002876 -0.002347 0.000000
12 C 3 S 0.001586 0.056188 0.064682 -0.052800 0.000000
13 C 3 X -0.002876 -0.064682 -0.058660 0.066910 0.000000
14 C 3 Y 0.002347 0.052800 0.066910 -0.031311 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.023307
16 C 4 S 0.000001 0.035571 0.038393 0.044817 0.000000
17 C 4 S 0.035571 0.353710 0.247141 0.288491 0.000000
18 C 4 X -0.038393 -0.247141 -0.020320 -0.262610 0.000000
19 C 4 Y -0.044817 -0.288491 -0.262610 -0.101898 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.204650
21 C 5 S 0.000001 0.035577 0.021571 -0.054940 0.000000
22 C 5 S 0.035577 0.353743 0.138843 -0.353620 0.000000
23 C 5 X -0.021571 -0.138843 0.133677 0.180827 0.000000
24 C 5 Y 0.054940 0.353620 0.180827 -0.255874 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.204675
26 C 6 S 0.000000 0.001566 0.003444 0.001268 0.000000
27 C 6 S 0.001566 0.055779 0.077848 0.028662 0.000000
28 C 6 X -0.003444 -0.077848 -0.096456 -0.044025 0.000000
29 C 6 Y -0.001268 -0.028662 -0.044025 0.006910 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.023119
31 H 7 S 0.000080 0.005902 0.006517 -0.007378 0.000000
32 H 8 S 0.005093 0.093008 0.030196 0.116846 0.000000
33 H 9 S 0.005080 0.092845 -0.009544 -0.120122 0.000000
34 H 10 S 0.000079 0.005884 0.008541 0.004840 0.000000
35 C 11 S 0.000000 0.029550 -0.048306 0.009796 0.000000
36 C 11 S 0.029550 0.317606 -0.344966 0.069959 0.000000
37 C 11 X 0.048306 0.344966 -0.300232 0.096966 0.000000
38 C 11 Y -0.009796 -0.069959 0.096966 0.158241 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.177906
40 C 12 S 0.000000 0.000000 0.000000 -0.000000 0.000000
41 C 12 S 0.000000 0.000260 0.000566 -0.000102 0.000000
42 C 12 X -0.000000 -0.000566 -0.001167 0.000224 0.000000
43 C 12 Y 0.000000 0.000102 0.000224 0.000043 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000083
45 H 13 S 0.004869 0.090067 -0.091769 0.073136 0.000000
46 H 14 S 0.000000 0.000082 0.000163 -0.000066 0.000000
47 C 15 S 0.000000 0.001159 -0.002722 -0.000663 0.000000
48 C 15 S 0.001159 0.046884 -0.069070 -0.016822 0.000000
49 C 15 X 0.002722 0.069070 -0.092295 -0.027126 0.000000
50 C 15 Y 0.000663 0.016822 -0.027126 0.012475 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.019082
52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 16 S 0.000000 0.000007 0.000019 0.000000 0.000000
54 C 16 X -0.000000 -0.000019 -0.000048 -0.000001 0.000000
55 C 16 Y -0.000000 -0.000000 -0.000001 0.000002 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000002
57 H 17 S 0.000741 0.024680 -0.029719 -0.021855 0.000000
58 H 18 S 0.000000 0.000024 0.000053 0.000013 0.000000
59 H 19 S 0.000058 0.004808 -0.008106 -0.000657 0.000000
60 H 20 S 0.000000 0.000000 0.000001 -0.000000 0.000000
11 12 13 14 15
11 C 3 S 1.000000
12 C 3 S 0.248362 1.000000
13 C 3 X 0.000000 0.000000 1.000000
14 C 3 Y -0.000000 0.000000 0.000000 1.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.000000
16 C 4 S 0.000000 0.000389 -0.000362 0.000975 0.000000
17 C 4 S 0.000389 0.025192 -0.014148 0.038096 0.000000
18 C 4 X 0.000362 0.014148 0.001130 0.023050 0.000000
19 C 4 Y -0.000975 -0.038096 0.023050 -0.052376 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.009690
21 C 5 S 0.000001 0.037289 -0.060992 0.010138 0.000000
22 C 5 S 0.037289 0.363411 -0.381760 0.063453 0.000000
23 C 5 X 0.060992 0.381760 -0.313316 0.087326 0.000000
24 C 5 Y -0.010138 -0.063453 0.087326 0.197560 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.212075
26 C 6 S 0.000000 0.001704 0.000658 0.003901 0.000000
27 C 6 S 0.001704 0.058556 0.014406 0.085395 0.000000
28 C 6 X -0.000658 -0.014406 0.020493 -0.023159 0.000000
29 C 6 Y -0.003901 -0.085395 -0.023159 -0.112885 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.024399
31 H 7 S 0.061021 0.485749 0.160411 -0.435673 0.000000
32 H 8 S 0.000011 0.001755 -0.001100 0.002970 0.000000
33 H 9 S 0.005272 0.095346 -0.118154 -0.035339 0.000000
34 H 10 S 0.000084 0.006109 0.003250 0.009633 0.000000
35 C 11 S 0.000000 0.000002 -0.000007 0.000004 0.000000
36 C 11 S 0.000002 0.001445 -0.002529 0.001389 0.000000
37 C 11 X 0.000007 0.002529 -0.004068 0.002498 0.000000
38 C 11 Y -0.000004 -0.001389 0.002498 -0.000891 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000480
40 C 12 S 0.000000 0.001261 0.002873 0.000939 0.000000
41 C 12 S 0.001261 0.049214 0.070555 0.023063 0.000000
42 C 12 X -0.002873 -0.070555 -0.090747 -0.036243 0.000000
43 C 12 Y -0.000939 -0.023063 -0.036243 0.008284 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.020131
45 H 13 S 0.000000 0.000188 -0.000301 0.000243 0.000000
46 H 14 S 0.001315 0.036238 0.051956 -0.005695 0.000000
47 C 15 S 0.000000 0.000000 -0.000000 0.000000 0.000000
48 C 15 S 0.000000 0.000177 -0.000391 0.000085 0.000000
49 C 15 X 0.000000 0.000391 -0.000818 0.000191 0.000000
50 C 15 Y -0.000000 -0.000085 0.000191 0.000015 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000057
52 C 16 S 0.000000 0.000003 0.000010 0.000005 0.000000
53 C 16 S 0.000003 0.001738 0.003073 0.001523 0.000000
54 C 16 X -0.000010 -0.003073 -0.005014 -0.002772 0.000000
55 C 16 Y -0.000005 -0.001523 -0.002772 -0.000793 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000581
57 H 17 S 0.000003 0.000779 -0.001477 -0.000045 0.000000
58 H 18 S 0.000002 0.000684 0.000992 0.000853 0.000000
59 H 19 S 0.000000 0.000008 -0.000018 0.000004 0.000000
60 H 20 S 0.000000 0.000192 0.000377 0.000116 0.000000
16 17 18 19 20
16 C 4 S 1.000000
17 C 4 S 0.248362 1.000000
18 C 4 X 0.000000 0.000000 1.000000
19 C 4 Y 0.000000 0.000000 0.000000 1.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.000000
21 C 5 S 0.000000 0.001704 -0.000658 -0.003901 0.000000
22 C 5 S 0.001704 0.058556 -0.014406 -0.085395 0.000000
23 C 5 X 0.000658 0.014406 0.020493 -0.023159 0.000000
24 C 5 Y 0.003901 0.085395 -0.023159 -0.112885 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.024399
26 C 6 S 0.000001 0.037289 0.060992 -0.010138 0.000000
27 C 6 S 0.037289 0.363411 0.381760 -0.063453 0.000000
28 C 6 X -0.060992 -0.381760 -0.313316 0.087326 0.000000
29 C 6 Y 0.010138 0.063453 0.087326 0.197560 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.212075
31 H 7 S 0.000011 0.001755 0.001100 -0.002970 0.000000
32 H 8 S 0.061021 0.485749 -0.160411 0.435673 0.000000
33 H 9 S 0.000084 0.006109 -0.003250 -0.009633 0.000000
34 H 10 S 0.005272 0.095346 0.118154 0.035339 0.000000
35 C 11 S 0.000000 0.001261 -0.002873 -0.000939 0.000000
36 C 11 S 0.001261 0.049214 -0.070555 -0.023063 0.000000
37 C 11 X 0.002873 0.070555 -0.090747 -0.036243 0.000000
38 C 11 Y 0.000939 0.023063 -0.036243 0.008284 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.020131
40 C 12 S 0.000000 0.000002 0.000007 -0.000004 0.000000
41 C 12 S 0.000002 0.001445 0.002529 -0.001389 0.000000
42 C 12 X -0.000007 -0.002529 -0.004068 0.002498 0.000000
43 C 12 Y 0.000004 0.001389 0.002498 -0.000891 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000480
45 H 13 S 0.001315 0.036238 -0.051956 0.005695 0.000000
46 H 14 S 0.000000 0.000188 0.000301 -0.000243 0.000000
47 C 15 S 0.000000 0.000003 -0.000010 -0.000005 0.000000
48 C 15 S 0.000003 0.001738 -0.003073 -0.001523 0.000000
49 C 15 X 0.000010 0.003073 -0.005014 -0.002772 0.000000
50 C 15 Y 0.000005 0.001523 -0.002772 -0.000793 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000581
52 C 16 S 0.000000 0.000000 0.000000 -0.000000 0.000000
53 C 16 S 0.000000 0.000177 0.000391 -0.000085 0.000000
54 C 16 X -0.000000 -0.000391 -0.000818 0.000191 0.000000
55 C 16 Y 0.000000 0.000085 0.000191 0.000015 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000057
57 H 17 S 0.000002 0.000684 -0.000992 -0.000853 0.000000
58 H 18 S 0.000003 0.000779 0.001477 0.000045 0.000000
59 H 19 S 0.000000 0.000192 -0.000377 -0.000116 0.000000
60 H 20 S 0.000000 0.000008 0.000018 -0.000004 0.000000
21 22 23 24 25
21 C 5 S 1.000000
22 C 5 S 0.248362 1.000000
23 C 5 X 0.000000 0.000000 1.000000
24 C 5 Y 0.000000 0.000000 0.000000 1.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 1.000000
26 C 6 S 0.000000 0.000380 0.000646 0.000785 0.000000
27 C 6 S 0.000380 0.024839 0.025497 0.030979 0.000000
28 C 6 X -0.000646 -0.025497 -0.018643 -0.034247 0.000000
29 C 6 Y -0.000785 -0.030979 -0.034247 -0.032067 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.009544
31 H 7 S 0.005261 0.095200 0.100177 -0.071648 0.000000
32 H 8 S 0.000084 0.006108 0.000076 0.010164 0.000000
33 H 9 S 0.061264 0.486726 -0.293429 -0.360542 0.000000
34 H 10 S 0.000011 0.001735 0.001988 0.002422 0.000000
35 C 11 S 0.000000 0.001051 -0.001988 0.001622 0.000000
36 C 11 S 0.001051 0.044325 -0.052396 0.042739 0.000000
37 C 11 X 0.001988 0.052396 -0.049742 0.055207 0.000000
38 C 11 Y -0.001622 -0.042739 0.055207 -0.027093 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.017940
40 C 12 S 0.000000 0.000003 0.000009 0.000001 0.000000
41 C 12 S 0.000003 0.001582 0.003108 0.000455 0.000000
42 C 12 X -0.000009 -0.003108 -0.005753 -0.000918 0.000000
43 C 12 Y -0.000001 -0.000455 -0.000918 0.000393 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000527
45 H 13 S 0.000064 0.005153 -0.005545 0.006672 0.000000
46 H 14 S 0.000006 0.001141 0.002098 -0.000271 0.000000
47 C 15 S 0.000000 0.000120 -0.000341 0.000082 0.000000
48 C 15 S 0.000120 0.013048 -0.021653 0.005238 0.000000
49 C 15 X 0.000341 0.021653 -0.033403 0.009237 0.000000
50 C 15 Y -0.000082 -0.005238 0.009237 0.002549 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.004783
52 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 16 S 0.000000 0.000025 0.000060 0.000018 0.000000
54 C 16 X -0.000000 -0.000060 -0.000136 -0.000044 0.000000
55 C 16 Y -0.000000 -0.000018 -0.000044 -0.000005 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000008
57 H 17 S 0.000764 0.025192 -0.037285 -0.004761 0.000000
58 H 18 S 0.000000 0.000025 0.000050 0.000027 0.000000
59 H 19 S 0.000003 0.000835 -0.001527 0.000393 0.000000
60 H 20 S 0.000000 0.000002 0.000004 0.000001 0.000000
26 27 28 29 30
26 C 6 S 1.000000
27 C 6 S 0.248362 1.000000
28 C 6 X 0.000000 0.000000 1.000000
29 C 6 Y -0.000000 0.000000 0.000000 1.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 1.000000
31 H 7 S 0.000084 0.006108 -0.000076 -0.010164 0.000000
32 H 8 S 0.005261 0.095200 -0.100177 0.071648 0.000000
33 H 9 S 0.000011 0.001735 -0.001988 -0.002422 0.000000
34 H 10 S 0.061264 0.486726 0.293429 0.360542 0.000000
35 C 11 S 0.000000 0.000003 -0.000009 -0.000001 0.000000
36 C 11 S 0.000003 0.001582 -0.003108 -0.000455 0.000000
37 C 11 X 0.000009 0.003108 -0.005753 -0.000918 0.000000
38 C 11 Y 0.000001 0.000455 -0.000918 0.000393 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000527
40 C 12 S 0.000000 0.001051 0.001988 -0.001622 0.000000
41 C 12 S 0.001051 0.044325 0.052396 -0.042739 0.000000
42 C 12 X -0.001988 -0.052396 -0.049742 0.055207 0.000000
43 C 12 Y 0.001622 0.042739 0.055207 -0.027093 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.017940
45 H 13 S 0.000006 0.001141 -0.002098 0.000271 0.000000
46 H 14 S 0.000064 0.005153 0.005545 -0.006672 0.000000
47 C 15 S 0.000000 0.000000 -0.000000 -0.000000 0.000000
48 C 15 S 0.000000 0.000025 -0.000060 -0.000018 0.000000
49 C 15 X 0.000000 0.000060 -0.000136 -0.000044 0.000000
50 C 15 Y 0.000000 0.000018 -0.000044 -0.000005 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000008
52 C 16 S 0.000000 0.000120 0.000341 -0.000082 0.000000
53 C 16 S 0.000120 0.013048 0.021653 -0.005238 0.000000
54 C 16 X -0.000341 -0.021653 -0.033403 0.009237 0.000000
55 C 16 Y 0.000082 0.005238 0.009237 0.002549 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.004783
57 H 17 S 0.000000 0.000025 -0.000050 -0.000027 0.000000
58 H 18 S 0.000764 0.025192 0.037285 0.004761 0.000000
59 H 19 S 0.000000 0.000002 -0.000004 -0.000001 0.000000
60 H 20 S 0.000003 0.000835 0.001527 -0.000393 0.000000
31 32 33 34 35
31 H 7 S 1.000000
32 H 8 S 0.000106 1.000000
33 H 9 S 0.050494 0.000712 1.000000
34 H 10 S 0.000712 0.050494 0.000105 1.000000
35 C 11 S 0.000000 0.001125 0.000868 0.000000 1.000000
36 C 11 S 0.000147 0.032620 0.027412 0.000170 0.248362
37 C 11 X 0.000243 0.035318 0.018838 0.000337 0.000000
38 C 11 Y -0.000186 0.031806 -0.035956 0.000106 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.001125 0.000000 0.000000 0.000868 0.000000
41 C 12 S 0.032620 0.000147 0.000170 0.027412 0.000000
42 C 12 X -0.035318 -0.000243 -0.000337 -0.018838 -0.000000
43 C 12 Y -0.031806 0.000186 -0.000106 0.035956 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.000014 0.061526 0.002479 0.000240 0.060698
46 H 14 S 0.061526 0.000014 0.000240 0.002479 0.000000
47 C 15 S 0.000000 0.000006 0.000892 0.000000 0.000002
48 C 15 S 0.000035 0.001164 0.027916 0.000002 0.042836
49 C 15 X 0.000073 0.001602 0.034037 0.000004 0.052826
50 C 15 Y -0.000031 0.001442 -0.023337 0.000002 0.047492
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.000006 0.000000 0.000000 0.000892 0.000000
53 C 16 S 0.001164 0.000035 0.000002 0.027916 0.000000
54 C 16 X -0.001602 -0.000073 -0.000004 -0.034037 -0.000000
55 C 16 Y -0.001442 0.000031 -0.000002 0.023337 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000297 0.000238 0.089436 0.000001 0.005606
58 H 18 S 0.000238 0.000297 0.000001 0.089436 0.000000
59 H 19 S 0.000002 0.000251 0.002637 0.000000 0.005772
60 H 20 S 0.000251 0.000002 0.000000 0.002637 0.000000
36 37 38 39 40
36 C 11 S 1.000000
37 C 11 X 0.000000 1.000000
38 C 11 Y 0.000000 0.000000 1.000000
39 C 11 Z 0.000000 0.000000 0.000000 1.000000
40 C 12 S 0.000000 0.000000 -0.000000 0.000000 1.000000
41 C 12 S 0.000001 0.000002 -0.000000 0.000000 0.248362
42 C 12 X -0.000002 -0.000005 0.000001 0.000000 -0.000000
43 C 12 Y 0.000000 0.000001 0.000000 0.000000 -0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.484450 -0.105563 0.451294 0.000000 0.000000
46 H 14 S 0.000000 0.000001 -0.000000 0.000000 0.060698
47 C 15 S 0.042836 -0.052826 -0.047492 0.000000 0.000000
48 C 15 S 0.393154 -0.303283 -0.272656 0.000000 0.000000
49 C 15 X 0.303283 -0.076287 -0.280289 0.000000 0.000000
50 C 15 Y 0.272656 -0.280289 -0.016497 0.000000 -0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.235487 0.000000
52 C 16 S 0.000000 0.000000 -0.000000 0.000000 0.000002
53 C 16 S 0.000000 0.000000 -0.000000 0.000000 0.042836
54 C 16 X -0.000000 -0.000000 0.000000 0.000000 -0.052826
55 C 16 Y 0.000000 0.000000 0.000000 0.000000 -0.047492
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.099656 -0.049010 -0.118424 0.000000 0.000000
58 H 18 S 0.000000 0.000000 0.000000 0.000000 0.005606
59 H 19 S 0.101772 -0.125554 -0.035689 0.000000 0.000000
60 H 20 S 0.000000 0.000000 -0.000000 0.000000 0.005772
41 42 43 44 45
41 C 12 S 1.000000
42 C 12 X -0.000000 1.000000
43 C 12 Y 0.000000 0.000000 1.000000
44 C 12 Z 0.000000 0.000000 0.000000 1.000000
45 H 13 S 0.000000 -0.000001 0.000000 0.000000 1.000000
46 H 14 S 0.484450 0.105563 -0.451294 0.000000 0.000000
47 C 15 S 0.000000 -0.000000 0.000000 0.000000 0.006110
48 C 15 S 0.000000 -0.000000 0.000000 0.000000 0.106040
49 C 15 X 0.000000 -0.000000 0.000000 0.000000 0.048049
50 C 15 Y -0.000000 0.000000 0.000000 0.000000 0.126445
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.042836 0.052826 0.047492 0.000000 0.000000
53 C 16 S 0.393154 0.303283 0.272656 0.000000 0.000000
54 C 16 X -0.303283 -0.076287 -0.280289 0.000000 -0.000000
55 C 16 Y -0.272656 -0.280289 -0.016497 0.000000 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.235487 0.000000
57 H 17 S 0.000000 -0.000000 -0.000000 0.000000 0.014616
58 H 18 S 0.099656 0.049010 0.118424 0.000000 0.000000
59 H 19 S 0.000000 -0.000000 0.000000 0.000000 0.054933
60 H 20 S 0.101772 0.125554 0.035689 0.000000 0.000000
46 47 48 49 50
46 H 14 S 1.000000
47 C 15 S 0.000000 1.000000
48 C 15 S 0.000000 0.248362 1.000000
49 C 15 X 0.000000 -0.000000 0.000000 1.000000
50 C 15 Y -0.000000 0.000000 0.000000 -0.000000 1.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.006110 0.000000 0.000000 0.000000 0.000000
53 C 16 S 0.106040 0.000000 0.000000 0.000000 0.000000
54 C 16 X -0.048049 -0.000000 -0.000000 -0.000000 -0.000000
55 C 16 Y -0.126445 -0.000000 -0.000000 -0.000000 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000000 0.061413 0.487322 0.076549 -0.458875
58 H 18 S 0.014616 0.000000 0.000000 0.000000 0.000000
59 H 19 S 0.000000 0.061313 0.486924 -0.445250 0.133997
60 H 20 S 0.054933 0.000000 0.000000 0.000000 0.000000
51 52 53 54 55
51 C 15 Z 1.000000
52 C 16 S 0.000000 1.000000
53 C 16 S 0.000000 0.248362 1.000000
54 C 16 X 0.000000 0.000000 -0.000000 1.000000
55 C 16 Y 0.000000 0.000000 0.000000 0.000000 1.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000000 0.000000 0.000000 -0.000000 -0.000000
58 H 18 S 0.000000 0.061413 0.487322 -0.076549 0.458875
59 H 19 S 0.000000 0.000000 0.000000 -0.000000 -0.000000
60 H 20 S 0.000000 0.061313 0.486924 0.445250 -0.133997
56 57 58 59 60
56 C 16 Z 1.000000
57 H 17 S 0.000000 1.000000
58 H 18 S 0.000000 0.000000 1.000000
59 H 19 S 0.000000 0.148966 0.000000 1.000000
60 H 20 S 0.000000 0.000000 0.148966 0.000000 1.000000
BARE NUCLEUS HAMILTONIAN INTEGRALS (H=T+V)
1 2 3 4 5
1 C 1 S -32.275182
2 C 1 S -7.882742 -19.197697
3 C 1 X 0.047389 0.544072 -18.515179
4 C 1 Y -0.012896 -0.149512 0.014416 -18.330552
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 -17.590216
6 C 2 S 0.000000 -0.009813 0.026302 -0.004403 0.000000
7 C 2 S -0.009813 -0.423291 0.678764 -0.113715 0.000000
8 C 2 X -0.026302 -0.678764 1.006757 -0.196278 0.000000
9 C 2 Y 0.004403 0.113715 -0.196278 -0.130910 0.000000
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.145320
11 C 3 S -0.000035 -1.109053 1.198356 1.394769 0.000000
12 C 3 S -1.136956 -6.733941 4.820755 5.304597 0.000000
13 C 3 X -1.225330 -4.576045 0.465839 4.633224 0.000000
14 C 3 Y -1.432707 -5.700177 5.104286 2.061108 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 -3.522530
16 C 4 S -0.000000 -0.049933 0.090262 -0.073589 0.000000
17 C 4 S -0.051135 -1.090547 1.245936 -1.022713 0.000000
18 C 4 X -0.092416 -1.257157 1.132916 -1.294412 0.000000
19 C 4 Y 0.075470 1.022636 -1.282425 0.613409 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.403719
21 C 5 S -0.000000 -0.049451 0.108413 0.039839 0.000000
22 C 5 S -0.050473 -1.081103 1.500706 0.555063 0.000000
23 C 5 X -0.110663 -1.508558 1.858973 0.851062 0.000000
24 C 5 Y -0.040779 -0.554176 0.844443 -0.123226 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -0.399949
26 C 6 S -0.000035 -1.113346 0.676897 -1.717395 0.000000
27 C 6 S -1.137676 -6.770314 2.808847 -6.647768 0.000000
28 C 6 X -0.688157 -2.489443 -2.397656 -3.145385 0.000000
29 C 6 Y 1.756396 6.906386 -3.562175 4.940718 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -3.541827
31 H 7 S -0.162723 -1.632197 0.597784 1.952585 0.000000
32 H 8 S -0.002582 -0.113254 0.125067 -0.139029 0.000000
33 H 9 S -0.002568 -0.112743 0.163103 0.090181 0.000000
34 H 10 S -0.162426 -1.650267 -0.082039 -2.069964 0.000000
35 C 11 S 0.000000 -0.000003 0.000011 -0.000002 0.000000
36 C 11 S -0.000003 -0.005319 0.011539 -0.002065 0.000000
37 C 11 X -0.000012 -0.011455 0.023514 -0.004514 0.000000
38 C 11 Y 0.000002 0.002064 -0.004545 -0.000865 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.001492
40 C 12 S -0.000009 -0.879020 -1.436250 0.290297 0.000000
41 C 12 S -0.940791 -5.718015 -6.048041 1.186338 0.000000
42 C 12 X 1.537472 6.330447 5.294350 -1.656010 0.000000
43 C 12 Y -0.311907 -1.342848 -1.763361 -2.625892 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -2.895991
45 H 13 S -0.000002 -0.001639 0.003246 -0.001305 0.000000
46 H 14 S -0.155169 -1.519986 -1.506339 1.144985 0.000000
47 C 15 S 0.000000 -0.000000 0.000000 0.000000 0.000000
48 C 15 S -0.000000 -0.000150 0.000392 0.000007 0.000000
49 C 15 X -0.000000 -0.000397 0.000992 0.000020 0.000000
50 C 15 Y -0.000000 -0.000012 0.000032 -0.000045 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000041
52 C 16 S -0.000000 -0.032662 -0.076407 -0.018586 0.000000
53 C 16 S -0.037074 -0.809998 -1.176800 -0.263845 0.000000
54 C 16 X 0.086911 1.202081 1.581781 0.431282 0.000000
55 C 16 Y 0.021150 0.319229 0.503982 -0.197920 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.293357
57 H 17 S -0.000000 -0.000481 0.001057 0.000241 0.000000
58 H 18 S -0.023679 -0.405552 -0.473428 -0.337638 0.000000
59 H 19 S -0.000000 -0.000006 0.000017 -0.000001 0.000000
60 H 20 S -0.001845 -0.082289 -0.136151 -0.010207 0.000000
6 7 8 9 10
6 C 2 S -32.275182
7 C 2 S -7.882742 -19.197697
8 C 2 X -0.047389 -0.544072 -18.515179
9 C 2 Y 0.012896 0.149512 0.014416 -18.330552
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -17.590216
11 C 3 S -0.000000 -0.049933 -0.090262 0.073589 0.000000
12 C 3 S -0.051135 -1.090547 -1.245936 1.022713 0.000000
13 C 3 X 0.092416 1.257157 1.132916 -1.294412 0.000000
14 C 3 Y -0.075470 -1.022636 -1.282425 0.613409 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 -0.403719
16 C 4 S -0.000035 -1.109053 -1.198356 -1.394769 0.000000
17 C 4 S -1.136956 -6.733941 -4.820755 -5.304597 0.000000
18 C 4 X 1.225330 4.576045 0.465839 4.633224 0.000000
19 C 4 Y 1.432707 5.700177 5.104286 2.061108 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -3.522530
21 C 5 S -0.000035 -1.113346 -0.676897 1.717395 0.000000
22 C 5 S -1.137676 -6.770314 -2.808847 6.647768 0.000000
23 C 5 X 0.688157 2.489443 -2.397656 -3.145385 0.000000
24 C 5 Y -1.756396 -6.906386 -3.562175 4.940718 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -3.541827
26 C 6 S -0.000000 -0.049451 -0.108413 -0.039839 0.000000
27 C 6 S -0.050473 -1.081103 -1.500706 -0.555063 0.000000
28 C 6 X 0.110663 1.508558 1.858973 0.851062 0.000000
29 C 6 Y 0.040779 0.554176 0.844443 -0.123226 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.399949
31 H 7 S -0.002582 -0.113254 -0.125067 0.139029 0.000000
32 H 8 S -0.162723 -1.632197 -0.597784 -1.952585 0.000000
33 H 9 S -0.162426 -1.650267 0.082039 2.069964 0.000000
34 H 10 S -0.002568 -0.112743 -0.163103 -0.090181 0.000000
35 C 11 S -0.000009 -0.879020 1.436250 -0.290297 0.000000
36 C 11 S -0.940791 -5.718015 6.048041 -1.186338 0.000000
37 C 11 X -1.537472 -6.330447 5.294350 -1.656010 0.000000
38 C 11 Y 0.311907 1.342848 -1.763361 -2.625892 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -2.895991
40 C 12 S 0.000000 -0.000003 -0.000011 0.000002 0.000000
41 C 12 S -0.000003 -0.005319 -0.011539 0.002065 0.000000
42 C 12 X 0.000012 0.011455 0.023514 -0.004514 0.000000
43 C 12 Y -0.000002 -0.002064 -0.004545 -0.000865 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.001492
45 H 13 S -0.155169 -1.519986 1.506339 -1.144985 0.000000
46 H 14 S -0.000002 -0.001639 -0.003246 0.001305 0.000000
47 C 15 S -0.000000 -0.032662 0.076407 0.018586 0.000000
48 C 15 S -0.037074 -0.809998 1.176800 0.263845 0.000000
49 C 15 X -0.086911 -1.202081 1.581781 0.431282 0.000000
50 C 15 Y -0.021150 -0.319229 0.503982 -0.197920 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.293357
52 C 16 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
53 C 16 S -0.000000 -0.000150 -0.000392 -0.000007 0.000000
54 C 16 X 0.000000 0.000397 0.000992 0.000020 0.000000
55 C 16 Y 0.000000 0.000012 0.000032 -0.000045 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000041
57 H 17 S -0.023679 -0.405552 0.473428 0.337638 0.000000
58 H 18 S -0.000000 -0.000481 -0.001057 -0.000241 0.000000
59 H 19 S -0.001845 -0.082289 0.136151 0.010207 0.000000
60 H 20 S -0.000000 -0.000006 -0.000017 0.000001 0.000000
11 12 13 14 15
11 C 3 S -31.406452
12 C 3 S -7.666982 -18.322458
13 C 3 X 0.022740 0.262780 -17.651068
14 C 3 Y -0.104673 -1.221382 -0.076594 -17.372067
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 -16.791588
16 C 4 S 0.000000 -0.012335 0.011433 -0.030774 0.000000
17 C 4 S -0.012335 -0.486422 0.271542 -0.731808 0.000000
18 C 4 X -0.011433 -0.271542 -0.028365 -0.441145 0.000000
19 C 4 Y 0.030774 0.731808 -0.441145 0.999282 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.168690
21 C 5 S -0.000048 -1.164525 1.903124 -0.319653 0.000000
22 C 5 S -1.160782 -6.764619 7.065935 -1.509751 0.000000
23 C 5 X -1.898082 -7.156275 5.807746 -1.929682 0.000000
24 C 5 Y 0.312078 0.855649 -1.232913 -3.427111 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -3.570090
26 C 6 S -0.000000 -0.053864 -0.020702 -0.122926 0.000000
27 C 6 S -0.053685 -1.142916 -0.293188 -1.660537 0.000000
28 C 6 X 0.020708 0.267119 -0.394529 0.429369 0.000000
29 C 6 Y 0.122498 1.663329 0.468224 2.195212 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.424744
31 H 7 S -1.881685 -7.796957 -2.375378 6.206842 0.000000
32 H 8 S -0.000356 -0.034235 0.021420 -0.057688 0.000000
33 H 9 S -0.163809 -1.622157 1.991859 0.454242 0.000000
34 H 10 S -0.002668 -0.119409 -0.063038 -0.187047 0.000000
35 C 11 S 0.000000 -0.000065 0.000208 -0.000114 0.000000
36 C 11 S -0.000068 -0.028730 0.049429 -0.027884 0.000000
37 C 11 X -0.000217 -0.050457 0.080322 -0.050056 0.000000
38 C 11 Y 0.000119 0.026882 -0.047350 0.017578 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.008272
40 C 12 S -0.000000 -0.037730 -0.085670 -0.028079 0.000000
41 C 12 S -0.039447 -0.874870 -1.222597 -0.464171 0.000000
42 C 12 X 0.089667 1.275722 1.597155 0.729241 0.000000
43 C 12 Y 0.029199 0.354938 0.549359 -0.135270 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.320626
45 H 13 S -0.000009 -0.003765 0.005965 -0.004852 0.000000
46 H 14 S -0.040858 -0.576080 -0.799894 0.040959 0.000000
47 C 15 S 0.000000 -0.000001 0.000005 -0.000001 0.000000
48 C 15 S -0.000001 -0.003249 0.006963 -0.001686 0.000000
49 C 15 X -0.000006 -0.007271 0.014740 -0.003794 0.000000
50 C 15 Y 0.000001 0.001415 -0.003050 -0.000265 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000921
52 C 16 S 0.000000 -0.000087 -0.000277 -0.000137 0.000000
53 C 16 S -0.000095 -0.032307 -0.055972 -0.028825 0.000000
54 C 16 X 0.000306 0.057401 0.091686 0.052882 0.000000
55 C 16 Y 0.000151 0.027529 0.049354 0.015579 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.009368
57 H 17 S -0.000093 -0.013442 0.024784 -0.000169 0.000000
58 H 18 S -0.000075 -0.012919 -0.018192 -0.015975 0.000000
59 H 19 S -0.000000 -0.000138 0.000314 -0.000081 0.000000
60 H 20 S -0.000009 -0.003413 -0.006575 -0.002207 0.000000
16 17 18 19 20
16 C 4 S -31.406452
17 C 4 S -7.666982 -18.322458
18 C 4 X -0.022740 -0.262780 -17.651068
19 C 4 Y 0.104673 1.221382 -0.076594 -17.372067
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -16.791588
21 C 5 S -0.000000 -0.053864 0.020702 0.122926 0.000000
22 C 5 S -0.053685 -1.142916 0.293188 1.660537 0.000000
23 C 5 X -0.020708 -0.267119 -0.394529 0.429369 0.000000
24 C 5 Y -0.122498 -1.663329 0.468224 2.195212 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -0.424744
26 C 6 S -0.000048 -1.164525 -1.903124 0.319653 0.000000
27 C 6 S -1.160782 -6.764619 -7.065935 1.509751 0.000000
28 C 6 X 1.898082 7.156275 5.807746 -1.929682 0.000000
29 C 6 Y -0.312078 -0.855649 -1.232913 -3.427111 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -3.570090
31 H 7 S -0.000356 -0.034235 -0.021420 0.057688 0.000000
32 H 8 S -1.881685 -7.796957 2.375378 -6.206842 0.000000
33 H 9 S -0.002668 -0.119409 0.063038 0.187047 0.000000
34 H 10 S -0.163809 -1.622157 -1.991859 -0.454242 0.000000
35 C 11 S -0.000000 -0.037730 0.085670 0.028079 0.000000
36 C 11 S -0.039447 -0.874870 1.222597 0.464171 0.000000
37 C 11 X -0.089667 -1.275722 1.597155 0.729241 0.000000
38 C 11 Y -0.029199 -0.354938 0.549359 -0.135270 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.320626
40 C 12 S 0.000000 -0.000065 -0.000208 0.000114 0.000000
41 C 12 S -0.000068 -0.028730 -0.049429 0.027884 0.000000
42 C 12 X 0.000217 0.050457 0.080322 -0.050056 0.000000
43 C 12 Y -0.000119 -0.026882 -0.047350 0.017578 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.008272
45 H 13 S -0.040858 -0.576080 0.799894 -0.040959 0.000000
46 H 14 S -0.000009 -0.003765 -0.005965 0.004852 0.000000
47 C 15 S 0.000000 -0.000087 0.000277 0.000137 0.000000
48 C 15 S -0.000095 -0.032307 0.055972 0.028825 0.000000
49 C 15 X -0.000306 -0.057401 0.091686 0.052882 0.000000
50 C 15 Y -0.000151 -0.027529 0.049354 0.015579 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.009368
52 C 16 S 0.000000 -0.000001 -0.000005 0.000001 0.000000
53 C 16 S -0.000001 -0.003249 -0.006963 0.001686 0.000000
54 C 16 X 0.000006 0.007271 0.014740 -0.003794 0.000000
55 C 16 Y -0.000001 -0.001415 -0.003050 -0.000265 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000921
57 H 17 S -0.000075 -0.012919 0.018192 0.015975 0.000000
58 H 18 S -0.000093 -0.013442 -0.024784 0.000169 0.000000
59 H 19 S -0.000009 -0.003413 0.006575 0.002207 0.000000
60 H 20 S -0.000000 -0.000138 -0.000314 0.000081 0.000000
21 22 23 24 25
21 C 5 S -31.519443
22 C 5 S -7.695045 -18.435325
23 C 5 X -0.048227 -0.560331 -17.704551
24 C 5 Y -0.090216 -1.053621 0.133080 -17.548855
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -16.899935
26 C 6 S 0.000000 -0.012068 -0.020457 -0.024848 0.000000
27 C 6 S -0.012068 -0.479777 -0.489704 -0.595435 0.000000
28 C 6 X 0.020457 0.489704 0.350451 0.656523 0.000000
29 C 6 Y 0.024848 0.595435 0.656523 0.610778 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.166236
31 H 7 S -0.164002 -1.614985 -1.722930 1.069509 0.000000
32 H 8 S -0.002676 -0.119142 -0.001568 -0.196622 0.000000
33 H 9 S -1.896753 -7.916055 4.373532 5.185297 0.000000
34 H 10 S -0.000351 -0.033860 -0.038689 -0.047072 0.000000
35 C 11 S -0.000000 -0.031584 0.059537 -0.048571 0.000000
36 C 11 S -0.033043 -0.804156 0.912479 -0.805184 0.000000
37 C 11 X -0.062388 -0.979127 0.890327 -1.059797 0.000000
38 C 11 Y 0.050783 0.743327 -0.924100 0.500700 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.290774
40 C 12 S 0.000000 -0.000077 -0.000274 -0.000040 0.000000
41 C 12 S -0.000081 -0.031145 -0.060310 -0.009705 0.000000
42 C 12 X 0.000289 0.061184 0.112036 0.019204 0.000000
43 C 12 Y 0.000042 0.007962 0.015554 -0.007277 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.008993
45 H 13 S -0.002030 -0.095838 0.099208 -0.125106 0.000000
46 H 14 S -0.000175 -0.020907 -0.037770 0.003741 0.000000
47 C 15 S 0.000000 -0.003407 0.009630 -0.002337 0.000000
48 C 15 S -0.003780 -0.211539 0.342444 -0.096505 0.000000
49 C 15 X -0.010703 -0.355447 0.532900 -0.170681 0.000000
50 C 15 Y 0.002579 0.072444 -0.125523 -0.041509 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.070920
52 C 16 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
53 C 16 S -0.000000 -0.000516 -0.001213 -0.000379 0.000000
54 C 16 X 0.000000 0.001235 0.002759 0.000909 0.000000
55 C 16 Y 0.000000 0.000365 0.000862 0.000119 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000140
57 H 17 S -0.023789 -0.380985 0.542237 0.045969 0.000000
58 H 18 S -0.000000 -0.000506 -0.001000 -0.000550 0.000000
59 H 19 S -0.000104 -0.013605 0.024390 -0.007183 0.000000
60 H 20 S -0.000000 -0.000035 -0.000087 -0.000018 0.000000
26 27 28 29 30
26 C 6 S -31.519443
27 C 6 S -7.695045 -18.435325
28 C 6 X 0.048227 0.560331 -17.704551
29 C 6 Y 0.090216 1.053621 0.133080 -17.548855
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -16.899935
31 H 7 S -0.002676 -0.119142 0.001568 0.196622 0.000000
32 H 8 S -0.164002 -1.614985 1.722930 -1.069509 0.000000
33 H 9 S -0.000351 -0.033860 0.038689 0.047072 0.000000
34 H 10 S -1.896753 -7.916055 -4.373532 -5.185297 0.000000
35 C 11 S 0.000000 -0.000077 0.000274 0.000040 0.000000
36 C 11 S -0.000081 -0.031145 0.060310 0.009705 0.000000
37 C 11 X -0.000289 -0.061184 0.112036 0.019204 0.000000
38 C 11 Y -0.000042 -0.007962 0.015554 -0.007277 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.008993
40 C 12 S -0.000000 -0.031584 -0.059537 0.048571 0.000000
41 C 12 S -0.033043 -0.804156 -0.912479 0.805184 0.000000
42 C 12 X 0.062388 0.979127 0.890327 -1.059797 0.000000
43 C 12 Y -0.050783 -0.743327 -0.924100 0.500700 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.290774
45 H 13 S -0.000175 -0.020907 0.037770 -0.003741 0.000000
46 H 14 S -0.002030 -0.095838 -0.099208 0.125106 0.000000
47 C 15 S 0.000000 -0.000000 0.000000 0.000000 0.000000
48 C 15 S -0.000000 -0.000516 0.001213 0.000379 0.000000
49 C 15 X -0.000000 -0.001235 0.002759 0.000909 0.000000
50 C 15 Y -0.000000 -0.000365 0.000862 0.000119 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000140
52 C 16 S 0.000000 -0.003407 -0.009630 0.002337 0.000000
53 C 16 S -0.003780 -0.211539 -0.342444 0.096505 0.000000
54 C 16 X 0.010703 0.355447 0.532900 -0.170681 0.000000
55 C 16 Y -0.002579 -0.072444 -0.125523 -0.041509 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.070920
57 H 17 S -0.000000 -0.000506 0.001000 0.000550 0.000000
58 H 18 S -0.023789 -0.380985 -0.542237 -0.045969 0.000000
59 H 19 S -0.000000 -0.000035 0.000087 0.000018 0.000000
60 H 20 S -0.000104 -0.013605 -0.024390 0.007183 0.000000
31 32 33 34 35
31 H 7 S -13.295826
32 H 8 S -0.002070 -13.295826
33 H 9 S -0.737411 -0.013703 -13.600845
34 H 10 S -0.013703 -0.737411 -0.002055 -13.600845
35 C 11 S -0.000006 -0.033447 -0.025946 -0.000007 -29.953716
36 C 11 S -0.002823 -0.513195 -0.451201 -0.003226 -7.306177
37 C 11 X -0.004732 -0.572363 -0.326848 -0.006406 -0.059404
38 C 11 Y 0.003468 -0.455874 0.566430 -0.001821 0.055551
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.033447 -0.000006 -0.000007 -0.025946 0.000000
41 C 12 S -0.513195 -0.002823 -0.003226 -0.451201 -0.000000
42 C 12 X 0.572363 0.004732 0.006406 0.326848 0.000000
43 C 12 Y 0.455874 -0.003468 0.001821 -0.566430 -0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.000282 -0.821355 -0.042544 -0.003982 -1.787647
46 H 14 S -0.821355 -0.000282 -0.003982 -0.042544 -0.000000
47 C 15 S -0.000000 -0.000163 -0.024881 -0.000000 -0.000119
48 C 15 S -0.000596 -0.019901 -0.403287 -0.000036 -1.267231
49 C 15 X -0.001255 -0.027829 -0.500633 -0.000084 -1.563711
50 C 15 Y 0.000475 -0.023520 0.306350 -0.000034 -1.401559
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.000163 -0.000000 -0.000000 -0.024881 0.000000
53 C 16 S -0.019901 -0.000596 -0.000036 -0.403287 -0.000000
54 C 16 X 0.027829 0.001255 0.000084 0.500633 0.000000
55 C 16 Y 0.023520 -0.000475 0.000034 -0.306350 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.004435 -0.004243 -1.144468 -0.000028 -0.166418
58 H 18 S -0.004243 -0.004435 -0.000028 -1.144468 -0.000000
59 H 19 S -0.000026 -0.003853 -0.037806 -0.000003 -0.170567
60 H 20 S -0.003853 -0.000026 -0.000003 -0.037806 -0.000000
36 37 38 39 40
36 C 11 S -16.868769
37 C 11 X -0.711005 -16.251045
38 C 11 Y 0.643274 -0.131776 -15.818247
39 C 11 Z 0.000000 0.000000 0.000000 -15.384858
40 C 12 S -0.000000 -0.000000 0.000000 0.000000 -29.953716
41 C 12 S -0.000013 -0.000036 0.000007 0.000000 -7.306177
42 C 12 X 0.000036 0.000098 -0.000019 0.000000 0.059404
43 C 12 Y -0.000007 -0.000019 -0.000000 0.000000 -0.055551
44 C 12 Z 0.000000 0.000000 0.000000 -0.000004 0.000000
45 H 13 S -7.288013 1.210531 -6.179899 0.000000 -0.000000
46 H 14 S -0.000006 -0.000014 0.000005 0.000000 -1.787647
47 C 15 S -1.192249 1.468115 1.322025 0.000000 0.000000
48 C 15 S -6.382442 4.646476 4.491856 0.000000 -0.000000
49 C 15 X -5.218457 1.341131 4.636810 0.000000 -0.000000
50 C 15 Y -4.416238 4.185086 0.505652 0.000000 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 -3.428636 0.000000
52 C 16 S -0.000000 -0.000000 0.000000 0.000000 -0.000119
53 C 16 S -0.000000 -0.000000 0.000000 0.000000 -1.267231
54 C 16 X 0.000000 0.000002 -0.000000 0.000000 1.563711
55 C 16 Y -0.000000 -0.000000 -0.000000 0.000000 1.401559
56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
57 H 17 S -1.568009 0.739133 1.803891 0.000000 -0.000000
58 H 18 S -0.000002 -0.000005 -0.000001 0.000000 -0.166418
59 H 19 S -1.496187 1.731545 0.593381 0.000000 -0.000000
60 H 20 S -0.000000 -0.000000 0.000000 0.000000 -0.170567
41 42 43 44 45
41 C 12 S -16.868769
42 C 12 X 0.711005 -16.251045
43 C 12 Y -0.643274 -0.131776 -15.818247
44 C 12 Z 0.000000 0.000000 0.000000 -15.384858
45 H 13 S -0.000006 0.000014 -0.000005 0.000000 -12.564365
46 H 14 S -7.288013 -1.210531 6.179899 0.000000 -0.000001
47 C 15 S -0.000000 0.000000 -0.000000 0.000000 -0.169973
48 C 15 S -0.000000 0.000000 -0.000000 0.000000 -1.601226
49 C 15 X -0.000000 0.000002 -0.000000 0.000000 -0.855007
50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 -1.837470
51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
52 C 16 S -1.192249 -1.468115 -1.322025 0.000000 -0.000000
53 C 16 S -6.382442 -4.646476 -4.491856 0.000000 -0.000000
54 C 16 X 5.218457 1.341131 4.636810 0.000000 0.000001
55 C 16 Y 4.416238 4.185086 0.505652 0.000000 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 -3.428636 0.000000
57 H 17 S -0.000002 0.000005 0.000001 0.000000 -0.228887
58 H 18 S -1.568009 -0.739133 -1.803891 0.000000 -0.000003
59 H 19 S -0.000000 0.000000 -0.000000 0.000000 -0.703203
60 H 20 S -1.496187 -1.731545 -0.593381 0.000000 -0.000000
46 47 48 49 50
46 H 14 S -12.564365
47 C 15 S -0.000000 -27.998201
48 C 15 S -0.000000 -6.820501 -14.907780
49 C 15 X -0.000001 -0.100880 -1.168935 -14.119605
50 C 15 Y 0.000000 -0.042006 -0.482313 -0.210025 -13.923452
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.169973 0.000000 -0.000000 -0.000000 -0.000000
53 C 16 S -1.601226 -0.000000 -0.000000 -0.000000 -0.000000
54 C 16 X 0.855007 0.000000 0.000000 0.000000 0.000000
55 C 16 Y 1.837470 0.000000 0.000000 0.000000 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.000003 -1.693426 -6.703100 -1.403378 5.767591
58 H 18 S -0.228887 -0.000000 -0.000000 -0.000000 -0.000000
59 H 19 S -0.000000 -1.684213 -6.333022 5.062770 -1.758662
60 H 20 S -0.703203 -0.000000 -0.000000 -0.000000 -0.000000
51 52 53 54 55
51 C 15 Z -13.532783
52 C 16 S 0.000000 -27.998201
53 C 16 S 0.000000 -6.820501 -14.907780
54 C 16 X 0.000000 0.100880 1.168935 -14.119605
55 C 16 Y 0.000000 0.042006 0.482313 -0.210025 -13.923452
56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
58 H 18 S 0.000000 -1.693426 -6.703100 1.403378 -5.767591
59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
60 H 20 S 0.000000 -1.684213 -6.333022 -5.062770 1.758662
56 57 58 59 60
56 C 16 Z -13.532783
57 H 17 S 0.000000 -11.837702
58 H 18 S 0.000000 -0.000000 -11.837702
59 H 19 S 0.000000 -1.881825 -0.000000 -10.597039
60 H 20 S 0.000000 -0.000000 -1.881825 -0.000000 -10.597039
KINETIC ENERGY INTEGRALS
1 2 3 4 5
1 C 1 S 15.891122
2 C 1 S -0.085890 0.472250
3 C 1 X -0.000000 -0.000000 1.477728
4 C 1 Y 0.000000 -0.000000 0.000000 1.477728
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.477728
6 C 2 S 0.000000 -0.000606 0.001287 -0.000216 0.000000
7 C 2 S -0.000606 -0.010891 0.011837 -0.001982 0.000000
8 C 2 X -0.001287 -0.011837 0.007917 -0.001844 0.000000
9 C 2 Y 0.000216 0.001982 -0.001844 -0.002783 0.000000
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.003092
11 C 3 S -0.000023 -0.008409 0.007739 0.009034 0.000000
12 C 3 S -0.008409 0.040743 -0.091019 -0.106247 0.000000
13 C 3 X -0.007739 0.091019 -0.084839 -0.178198 0.000000
14 C 3 Y -0.009034 0.106247 -0.178198 -0.140195 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.067818
16 C 4 S -0.000000 -0.002072 0.002574 -0.002101 0.000000
17 C 4 S -0.002072 -0.017095 0.008641 -0.007053 0.000000
18 C 4 X -0.002574 -0.008641 -0.006267 0.001876 0.000000
19 C 4 Y 0.002101 0.007053 0.001876 -0.005500 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.003969
21 C 5 S -0.000000 -0.002054 0.003101 0.001142 0.000000
22 C 5 S -0.002054 -0.017056 0.010525 0.003875 0.000000
23 C 5 X -0.003101 -0.010525 -0.007131 -0.001162 0.000000
24 C 5 Y -0.001142 -0.003875 -0.001162 -0.004402 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -0.003974
26 C 6 S -0.000023 -0.008409 0.004348 -0.011073 0.000000
27 C 6 S -0.008409 0.040756 -0.051139 0.130247 0.000000
28 C 6 X -0.004348 0.051139 0.019653 0.122716 0.000000
29 C 6 Y 0.011073 -0.130247 0.122716 -0.244711 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.067835
31 H 7 S -0.002270 -0.015017 0.000381 0.001475 0.000000
32 H 8 S -0.000141 -0.003558 0.003095 -0.003505 0.000000
33 H 9 S -0.000140 -0.003550 0.004061 0.002301 0.000000
34 H 10 S -0.002267 -0.015019 -0.000124 -0.001554 0.000000
35 C 11 S 0.000000 -0.000000 0.000002 -0.000000 0.000000
36 C 11 S -0.000000 -0.000359 0.000675 -0.000121 0.000000
37 C 11 X -0.000002 -0.000675 0.001170 -0.000228 0.000000
38 C 11 Y 0.000000 0.000121 -0.000228 -0.000060 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000101
40 C 12 S -0.000006 -0.008187 -0.011221 0.002276 0.000000
41 C 12 S -0.008187 0.027372 0.111976 -0.022709 0.000000
42 C 12 X 0.011221 -0.111976 -0.236458 0.058238 0.000000
43 C 12 Y -0.002276 0.022709 0.058238 0.038899 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.050710
45 H 13 S -0.000000 -0.000108 0.000188 -0.000076 0.000000
46 H 14 S -0.002228 -0.015047 -0.001689 0.001346 0.000000
47 C 15 S 0.000000 -0.000000 0.000000 0.000000 0.000000
48 C 15 S -0.000000 -0.000015 0.000037 0.000001 0.000000
49 C 15 X -0.000000 -0.000037 0.000083 0.000002 0.000000
50 C 15 Y -0.000000 -0.000001 0.000002 -0.000004 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000004
52 C 16 S -0.000000 -0.001666 -0.002782 -0.000678 0.000000
53 C 16 S -0.001666 -0.016035 -0.011976 -0.002917 0.000000
54 C 16 X 0.002782 0.011976 -0.002639 0.000333 0.000000
55 C 16 Y 0.000678 0.002917 0.000333 -0.003924 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.004005
57 H 17 S -0.000000 -0.000037 0.000073 0.000017 0.000000
58 H 18 S -0.000770 -0.009399 -0.007242 -0.005326 0.000000
59 H 19 S -0.000000 -0.000001 0.000002 -0.000000 0.000000
60 H 20 S -0.000108 -0.003051 -0.004105 -0.000333 0.000000
6 7 8 9 10
6 C 2 S 15.891122
7 C 2 S -0.085890 0.472250
8 C 2 X 0.000000 0.000000 1.477728
9 C 2 Y 0.000000 0.000000 0.000000 1.477728
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.477728
11 C 3 S -0.000000 -0.002072 -0.002574 0.002101 0.000000
12 C 3 S -0.002072 -0.017095 -0.008641 0.007053 0.000000
13 C 3 X 0.002574 0.008641 -0.006267 0.001876 0.000000
14 C 3 Y -0.002101 -0.007053 0.001876 -0.005500 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 -0.003969
16 C 4 S -0.000023 -0.008409 -0.007739 -0.009034 0.000000
17 C 4 S -0.008409 0.040743 0.091019 0.106247 0.000000
18 C 4 X 0.007739 -0.091019 -0.084839 -0.178198 0.000000
19 C 4 Y 0.009034 -0.106247 -0.178198 -0.140195 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.067818
21 C 5 S -0.000023 -0.008409 -0.004348 0.011073 0.000000
22 C 5 S -0.008409 0.040756 0.051139 -0.130247 0.000000
23 C 5 X 0.004348 -0.051139 0.019653 0.122716 0.000000
24 C 5 Y -0.011073 0.130247 0.122716 -0.244711 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.067835
26 C 6 S -0.000000 -0.002054 -0.003101 -0.001142 0.000000
27 C 6 S -0.002054 -0.017056 -0.010525 -0.003875 0.000000
28 C 6 X 0.003101 0.010525 -0.007131 -0.001162 0.000000
29 C 6 Y 0.001142 0.003875 -0.001162 -0.004402 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.003974
31 H 7 S -0.000141 -0.003558 -0.003095 0.003505 0.000000
32 H 8 S -0.002270 -0.015017 -0.000381 -0.001475 0.000000
33 H 9 S -0.002267 -0.015019 0.000124 0.001554 0.000000
34 H 10 S -0.000140 -0.003550 -0.004061 -0.002301 0.000000
35 C 11 S -0.000006 -0.008187 0.011221 -0.002276 0.000000
36 C 11 S -0.008187 0.027372 -0.111976 0.022709 0.000000
37 C 11 X -0.011221 0.111976 -0.236458 0.058238 0.000000
38 C 11 Y 0.002276 -0.022709 0.058238 0.038899 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.050710
40 C 12 S 0.000000 -0.000000 -0.000002 0.000000 0.000000
41 C 12 S -0.000000 -0.000359 -0.000675 0.000121 0.000000
42 C 12 X 0.000002 0.000675 0.001170 -0.000228 0.000000
43 C 12 Y -0.000000 -0.000121 -0.000228 -0.000060 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000101
45 H 13 S -0.002228 -0.015047 0.001689 -0.001346 0.000000
46 H 14 S -0.000000 -0.000108 -0.000188 0.000076 0.000000
47 C 15 S -0.000000 -0.001666 0.002782 0.000678 0.000000
48 C 15 S -0.001666 -0.016035 0.011976 0.002917 0.000000
49 C 15 X -0.002782 -0.011976 -0.002639 0.000333 0.000000
50 C 15 Y -0.000678 -0.002917 0.000333 -0.003924 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.004005
52 C 16 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
53 C 16 S -0.000000 -0.000015 -0.000037 -0.000001 0.000000
54 C 16 X 0.000000 0.000037 0.000083 0.000002 0.000000
55 C 16 Y 0.000000 0.000001 0.000002 -0.000004 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000004
57 H 17 S -0.000770 -0.009399 0.007242 0.005326 0.000000
58 H 18 S -0.000000 -0.000037 -0.000073 -0.000017 0.000000
59 H 19 S -0.000108 -0.003051 0.004105 0.000333 0.000000
60 H 20 S -0.000000 -0.000001 -0.000002 0.000000 0.000000
11 12 13 14 15
11 C 3 S 15.891122
12 C 3 S -0.085890 0.472250
13 C 3 X -0.000000 -0.000000 1.477728
14 C 3 Y 0.000000 -0.000000 0.000000 1.477728
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 1.477728
16 C 4 S 0.000000 -0.000738 0.000534 -0.001438 0.000000
17 C 4 S -0.000738 -0.011826 0.004335 -0.011672 0.000000
18 C 4 X -0.000534 -0.004335 -0.002037 -0.003449 0.000000
19 C 4 Y 0.001438 0.011672 -0.003449 0.005968 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.003318
21 C 5 S -0.000031 -0.008429 0.011578 -0.001924 0.000000
22 C 5 S -0.008429 0.044579 -0.145025 0.024105 0.000000
23 C 5 X -0.011578 0.145025 -0.294803 0.061123 0.000000
24 C 5 Y 0.001924 -0.024105 0.061123 0.062776 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.072935
26 C 6 S -0.000000 -0.002175 -0.000570 -0.003381 0.000000
27 C 6 S -0.002175 -0.017308 -0.001793 -0.010627 0.000000
28 C 6 X 0.000570 0.001793 -0.004079 -0.000863 0.000000
29 C 6 Y 0.003381 0.010627 -0.000863 -0.009046 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.003934
31 H 7 S -0.010816 0.104038 0.088395 -0.240079 0.000000
32 H 8 S -0.000027 -0.001394 0.000726 -0.001959 0.000000
33 H 9 S -0.002302 -0.014980 0.000962 0.000288 0.000000
34 H 10 S -0.000147 -0.003650 -0.001526 -0.004524 0.000000
35 C 11 S 0.000000 -0.000009 0.000025 -0.000014 0.000000
36 C 11 S -0.000009 -0.001496 0.002178 -0.001196 0.000000
37 C 11 X -0.000025 -0.002178 0.002795 -0.001768 0.000000
38 C 11 Y 0.000014 0.001196 -0.001768 0.000546 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000425
40 C 12 S -0.000000 -0.001768 -0.002838 -0.000928 0.000000
41 C 12 S -0.001768 -0.016336 -0.011484 -0.003754 0.000000
42 C 12 X 0.002838 0.011484 -0.003848 0.000054 0.000000
43 C 12 Y 0.000928 0.003754 0.000054 -0.003995 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.004013
45 H 13 S -0.000001 -0.000220 0.000305 -0.000246 0.000000
46 H 14 S -0.001124 -0.011576 -0.009235 0.001012 0.000000
47 C 15 S 0.000000 -0.000000 0.000001 -0.000000 0.000000
48 C 15 S -0.000000 -0.000259 0.000496 -0.000108 0.000000
49 C 15 X -0.000001 -0.000496 0.000879 -0.000207 0.000000
50 C 15 Y 0.000000 0.000108 -0.000207 -0.000027 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000073
52 C 16 S 0.000000 -0.000012 -0.000034 -0.000017 0.000000
53 C 16 S -0.000012 -0.001736 -0.002540 -0.001258 0.000000
54 C 16 X 0.000034 0.002540 0.003282 0.001871 0.000000
55 C 16 Y 0.000017 0.001258 0.001871 0.000432 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000495
57 H 17 S -0.000008 -0.000723 0.001160 0.000036 0.000000
58 H 18 S -0.000007 -0.000650 -0.000799 -0.000687 0.000000
59 H 19 S -0.000000 -0.000013 0.000028 -0.000007 0.000000
60 H 20 S -0.000001 -0.000224 -0.000381 -0.000117 0.000000
16 17 18 19 20
16 C 4 S 15.891122
17 C 4 S -0.085890 0.472250
18 C 4 X 0.000000 -0.000000 1.477728
19 C 4 Y -0.000000 0.000000 0.000000 1.477728
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 1.477728
21 C 5 S -0.000000 -0.002175 0.000570 0.003381 0.000000
22 C 5 S -0.002175 -0.017308 0.001793 0.010627 0.000000
23 C 5 X -0.000570 -0.001793 -0.004079 -0.000863 0.000000
24 C 5 Y -0.003381 -0.010627 -0.000863 -0.009046 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -0.003934
26 C 6 S -0.000031 -0.008429 -0.011578 0.001924 0.000000
27 C 6 S -0.008429 0.044579 0.145025 -0.024105 0.000000
28 C 6 X 0.011578 -0.145025 -0.294803 0.061123 0.000000
29 C 6 Y -0.001924 0.024105 0.061123 0.062776 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.072935
31 H 7 S -0.000027 -0.001394 -0.000726 0.001959 0.000000
32 H 8 S -0.010816 0.104038 -0.088395 0.240079 0.000000
33 H 9 S -0.000147 -0.003650 0.001526 0.004524 0.000000
34 H 10 S -0.002302 -0.014980 -0.000962 -0.000288 0.000000
35 C 11 S -0.000000 -0.001768 0.002838 0.000928 0.000000
36 C 11 S -0.001768 -0.016336 0.011484 0.003754 0.000000
37 C 11 X -0.002838 -0.011484 -0.003848 0.000054 0.000000
38 C 11 Y -0.000928 -0.003754 0.000054 -0.003995 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.004013
40 C 12 S 0.000000 -0.000009 -0.000025 0.000014 0.000000
41 C 12 S -0.000009 -0.001496 -0.002178 0.001196 0.000000
42 C 12 X 0.000025 0.002178 0.002795 -0.001768 0.000000
43 C 12 Y -0.000014 -0.001196 -0.001768 0.000546 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000425
45 H 13 S -0.001124 -0.011576 0.009235 -0.001012 0.000000
46 H 14 S -0.000001 -0.000220 -0.000305 0.000246 0.000000
47 C 15 S 0.000000 -0.000012 0.000034 0.000017 0.000000
48 C 15 S -0.000012 -0.001736 0.002540 0.001258 0.000000
49 C 15 X -0.000034 -0.002540 0.003282 0.001871 0.000000
50 C 15 Y -0.000017 -0.001258 0.001871 0.000432 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000495
52 C 16 S 0.000000 -0.000000 -0.000001 0.000000 0.000000
53 C 16 S -0.000000 -0.000259 -0.000496 0.000108 0.000000
54 C 16 X 0.000001 0.000496 0.000879 -0.000207 0.000000
55 C 16 Y -0.000000 -0.000108 -0.000207 -0.000027 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000073
57 H 17 S -0.000007 -0.000650 0.000799 0.000687 0.000000
58 H 18 S -0.000008 -0.000723 -0.001160 -0.000036 0.000000
59 H 19 S -0.000001 -0.000224 0.000381 0.000117 0.000000
60 H 20 S -0.000000 -0.000013 -0.000028 0.000007 0.000000
21 22 23 24 25
21 C 5 S 15.891122
22 C 5 S -0.085890 0.472250
23 C 5 X -0.000000 0.000000 1.477728
24 C 5 Y -0.000000 -0.000000 -0.000000 1.477728
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 1.477728
26 C 6 S 0.000000 -0.000724 -0.000960 -0.001166 0.000000
27 C 6 S -0.000724 -0.011731 -0.007887 -0.009583 0.000000
28 C 6 X 0.000960 0.007887 0.001008 0.005229 0.000000
29 C 6 Y 0.001166 0.009583 0.005229 0.003058 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.003296
31 H 7 S -0.002300 -0.014982 -0.000843 0.000603 0.000000
32 H 8 S -0.000147 -0.003649 -0.000036 -0.004774 0.000000
33 H 9 S -0.010761 0.104587 -0.162145 -0.199232 0.000000
34 H 10 S -0.000026 -0.001381 -0.001315 -0.001602 0.000000
35 C 11 S -0.000000 -0.001554 0.002112 -0.001722 0.000000
36 C 11 S -0.001554 -0.015677 0.009727 -0.007934 0.000000
37 C 11 X -0.002112 -0.009727 -0.002310 -0.001366 0.000000
38 C 11 Y 0.001722 0.007934 -0.001366 -0.002870 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.003984
40 C 12 S 0.000000 -0.000010 -0.000032 -0.000005 0.000000
41 C 12 S -0.000010 -0.001610 -0.002624 -0.000384 0.000000
42 C 12 X 0.000032 0.002624 0.003886 0.000635 0.000000
43 C 12 Y 0.000005 0.000384 0.000635 -0.000365 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000458
45 H 13 S -0.000118 -0.003215 0.002749 -0.003308 0.000000
46 H 14 S -0.000015 -0.000987 -0.001523 0.000196 0.000000
47 C 15 S 0.000000 -0.000287 0.000672 -0.000163 0.000000
48 C 15 S -0.000287 -0.007844 0.009546 -0.002309 0.000000
49 C 15 X -0.000672 -0.009546 0.008823 -0.002685 0.000000
50 C 15 Y 0.000163 0.002309 -0.002685 -0.001627 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.002276
52 C 16 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
53 C 16 S -0.000000 -0.000047 -0.000100 -0.000030 0.000000
54 C 16 X 0.000000 0.000100 0.000198 0.000064 0.000000
55 C 16 Y 0.000000 0.000030 0.000064 0.000006 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000013
57 H 17 S -0.000787 -0.009513 0.008955 0.001144 0.000000
58 H 18 S -0.000000 -0.000038 -0.000068 -0.000037 0.000000
59 H 19 S -0.000009 -0.000765 0.001182 -0.000304 0.000000
60 H 20 S -0.000000 -0.000004 -0.000008 -0.000002 0.000000
26 27 28 29 30
26 C 6 S 15.891122
27 C 6 S -0.085890 0.472250
28 C 6 X -0.000000 -0.000000 1.477728
29 C 6 Y 0.000000 0.000000 0.000000 1.477728
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 1.477728
31 H 7 S -0.000147 -0.003649 0.000036 0.004774 0.000000
32 H 8 S -0.002300 -0.014982 0.000843 -0.000603 0.000000
33 H 9 S -0.000026 -0.001381 0.001315 0.001602 0.000000
34 H 10 S -0.010761 0.104587 0.162145 0.199232 0.000000
35 C 11 S 0.000000 -0.000010 0.000032 0.000005 0.000000
36 C 11 S -0.000010 -0.001610 0.002624 0.000384 0.000000
37 C 11 X -0.000032 -0.002624 0.003886 0.000635 0.000000
38 C 11 Y -0.000005 -0.000384 0.000635 -0.000365 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000458
40 C 12 S -0.000000 -0.001554 -0.002112 0.001722 0.000000
41 C 12 S -0.001554 -0.015677 -0.009727 0.007934 0.000000
42 C 12 X 0.002112 0.009727 -0.002310 -0.001366 0.000000
43 C 12 Y -0.001722 -0.007934 -0.001366 -0.002870 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.003984
45 H 13 S -0.000015 -0.000987 0.001523 -0.000196 0.000000
46 H 14 S -0.000118 -0.003215 -0.002749 0.003308 0.000000
47 C 15 S 0.000000 -0.000000 0.000000 0.000000 0.000000
48 C 15 S -0.000000 -0.000047 0.000100 0.000030 0.000000
49 C 15 X -0.000000 -0.000100 0.000198 0.000064 0.000000
50 C 15 Y -0.000000 -0.000030 0.000064 0.000006 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000013
52 C 16 S 0.000000 -0.000287 -0.000672 0.000163 0.000000
53 C 16 S -0.000287 -0.007844 -0.009546 0.002309 0.000000
54 C 16 X 0.000672 0.009546 0.008823 -0.002685 0.000000
55 C 16 Y -0.000163 -0.002309 -0.002685 -0.001627 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.002276
57 H 17 S -0.000000 -0.000038 0.000068 0.000037 0.000000
58 H 18 S -0.000787 -0.009513 -0.008955 -0.001144 0.000000
59 H 19 S -0.000000 -0.000004 0.000008 0.000002 0.000000
60 H 20 S -0.000009 -0.000765 -0.001182 0.000304 0.000000
31 32 33 34 35
31 H 7 S 0.760032
32 H 8 S -0.000112 0.760032
33 H 9 S -0.010724 -0.000564 0.760032
34 H 10 S -0.000564 -0.010724 -0.000112 0.760032
35 C 11 S -0.000001 -0.001018 -0.000858 -0.000001 15.891122
36 C 11 S -0.000179 -0.010973 -0.009984 -0.000203 -0.085890
37 C 11 X -0.000256 -0.006919 -0.004253 -0.000347 -0.000000
38 C 11 Y 0.000197 -0.006231 0.008118 -0.000109 -0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.001018 -0.000001 -0.000001 -0.000858 0.000000
41 C 12 S -0.010973 -0.000179 -0.000203 -0.009984 -0.000000
42 C 12 X 0.006919 0.000256 0.000347 0.004253 0.000000
43 C 12 Y 0.006231 -0.000197 0.000109 -0.008118 -0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.000020 -0.011233 -0.001558 -0.000226 -0.010886
46 H 14 S -0.011233 -0.000020 -0.000226 -0.001558 -0.000000
47 C 15 S -0.000000 -0.000015 -0.000874 -0.000000 -0.000079
48 C 15 S -0.000052 -0.001003 -0.010086 -0.000004 -0.008342
49 C 15 X -0.000095 -0.001158 -0.007579 -0.000008 -0.007586
50 C 15 Y 0.000040 -0.001042 0.005196 -0.000003 -0.006820
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.000015 -0.000000 -0.000000 -0.000874 0.000000
53 C 16 S -0.001003 -0.000052 -0.000004 -0.010086 -0.000000
54 C 16 X 0.001158 0.000095 0.000008 0.007579 0.000000
55 C 16 Y 0.001042 -0.000040 0.000003 -0.005196 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.000271 -0.000225 -0.011346 -0.000002 -0.002361
58 H 18 S -0.000225 -0.000271 -0.000002 -0.011346 -0.000000
59 H 19 S -0.000003 -0.000235 -0.001637 -0.000000 -0.002390
60 H 20 S -0.000235 -0.000003 -0.000000 -0.001637 -0.000000
36 37 38 39 40
36 C 11 S 0.472250
37 C 11 X 0.000000 1.477728
38 C 11 Y -0.000000 0.000000 1.477728
39 C 11 Z 0.000000 0.000000 0.000000 1.477728
40 C 12 S -0.000000 -0.000000 0.000000 0.000000 15.891122
41 C 12 S -0.000002 -0.000004 0.000001 0.000000 -0.085890
42 C 12 X 0.000004 0.000011 -0.000002 0.000000 0.000000
43 C 12 Y -0.000001 -0.000002 -0.000000 0.000000 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
45 H 13 S 0.103311 -0.057955 0.247766 0.000000 -0.000000
46 H 14 S -0.000001 -0.000002 0.000001 0.000000 -0.010886
47 C 15 S -0.008342 0.007586 0.006820 0.000000 0.000000
48 C 15 S 0.056966 -0.125907 -0.113192 0.000000 -0.000000
49 C 15 X 0.125907 -0.148864 -0.214836 0.000000 -0.000000
50 C 15 Y 0.113192 -0.214836 -0.103036 0.000000 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.090104 0.000000
52 C 16 S -0.000000 -0.000000 0.000000 0.000000 -0.000079
53 C 16 S -0.000000 -0.000000 0.000000 0.000000 -0.008342
54 C 16 X 0.000000 0.000000 -0.000000 0.000000 0.007586
55 C 16 Y -0.000000 -0.000000 -0.000000 0.000000 0.006820
56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
57 H 17 S -0.014881 0.000005 0.000013 0.000000 -0.000000
58 H 18 S -0.000000 -0.000001 -0.000000 0.000000 -0.002361
59 H 19 S -0.014820 -0.000468 -0.000133 0.000000 -0.000000
60 H 20 S -0.000000 -0.000000 0.000000 0.000000 -0.002390
41 42 43 44 45
41 C 12 S 0.472250
42 C 12 X -0.000000 1.477728
43 C 12 Y -0.000000 0.000000 1.477728
44 C 12 Z 0.000000 0.000000 0.000000 1.477728
45 H 13 S -0.000001 0.000002 -0.000001 0.000000 0.760032
46 H 14 S 0.103311 0.057955 -0.247766 0.000000 -0.000000
47 C 15 S -0.000000 0.000000 -0.000000 0.000000 -0.002446
48 C 15 S -0.000000 0.000000 -0.000000 0.000000 -0.014668
49 C 15 X -0.000000 0.000000 -0.000000 0.000000 0.000542
50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 0.001427
51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
52 C 16 S -0.008342 -0.007586 -0.006820 0.000000 -0.000000
53 C 16 S 0.056966 0.125907 0.113192 0.000000 -0.000000
54 C 16 X -0.125907 -0.148864 -0.214836 0.000000 0.000000
55 C 16 Y -0.113192 -0.214836 -0.103036 0.000000 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.090104 0.000000
57 H 17 S -0.000000 0.000001 0.000000 0.000000 -0.005772
58 H 18 S -0.014881 -0.000005 -0.000013 0.000000 -0.000000
59 H 19 S -0.000000 0.000000 -0.000000 0.000000 -0.010967
60 H 20 S -0.014820 0.000468 0.000133 0.000000 -0.000000
46 47 48 49 50
46 H 14 S 0.760032
47 C 15 S -0.000000 15.891122
48 C 15 S -0.000000 -0.085890 0.472250
49 C 15 X -0.000000 0.000000 -0.000000 1.477728
50 C 15 Y 0.000000 -0.000000 -0.000000 0.000000 1.477728
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.002446 0.000000 -0.000000 -0.000000 -0.000000
53 C 16 S -0.014668 -0.000000 -0.000000 -0.000000 -0.000000
54 C 16 X -0.000542 0.000000 0.000000 0.000000 0.000000
55 C 16 Y -0.001427 0.000000 0.000000 0.000000 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.000000 -0.010728 0.104922 0.042372 -0.253999
58 H 18 S -0.005772 -0.000000 -0.000000 -0.000000 -0.000000
59 H 19 S -0.000000 -0.010750 0.104698 -0.246178 0.074087
60 H 20 S -0.010967 -0.000000 -0.000000 -0.000000 -0.000000
51 52 53 54 55
51 C 15 Z 1.477728
52 C 16 S 0.000000 15.891122
53 C 16 S 0.000000 -0.085890 0.472250
54 C 16 X 0.000000 -0.000000 0.000000 1.477728
55 C 16 Y 0.000000 -0.000000 -0.000000 -0.000000 1.477728
56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
58 H 18 S 0.000000 -0.010728 0.104922 -0.042372 0.253999
59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
60 H 20 S 0.000000 -0.010750 0.104698 0.246178 -0.074087
56 57 58 59 60
56 C 16 Z 1.477728
57 H 17 S 0.000000 0.760032
58 H 18 S 0.000000 -0.000000 0.760032
59 H 19 S 0.000000 -0.007762 -0.000000 0.760032
60 H 20 S 0.000000 -0.000000 -0.007762 -0.000000 0.760032
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 16.67%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 53820 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS).
11=A 12=A 13=A 14=A 15=A 16=A 17=A
18=A 19=A 20=A 21=A 22=A 23=A 24=A
25=A 26=A 27=A 28=A 29=A 30=A 31=A
32=A 33=A 34=A 35=A 36=A 37=A 38=A
39=A 40=A 41=A 42=A 43=A 44=A 45=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 445.9370123699
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
MEMORY REQUIRED FOR RHF ITERS= 723948 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00
EXCHANGE FUNCTIONAL =B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD =.172E-08
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S-
ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -379.4387732982 -379.4387732982 0.191911914 0.665502973 741622 42064
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -379.7614509540 -0.3226776558 0.050332248 0.036502077 735149 45500
3 2 0 -379.7682857294 -0.0068347754 0.016935170 0.010715896 717097 50390
4 3 0 -379.7688447712 -0.0005590418 0.006148565 0.005596005 700937 53417
5 4 0 -379.7689589040 -0.0001141329 0.001361835 0.001078739 678012 56953
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -382.0426225610 -2.2736636569 0.045498984 0.095964803 741814 41968
7 6 0 -382.0502908487 -0.0076682877 0.014763397 0.006174725 722126 49168
8 7 0 -382.0505360023 -0.0002451536 0.006356160 0.003086090 697799 53510
9 8 0 -382.0506241371 -0.0000881348 0.003259018 0.001876607 673879 57049
10 9 0 -382.0506350865 -0.0000109494 0.000452852 0.000329393 637132 62685
11 10 0 -382.0506352692 -0.0000001827 0.000176940 0.000111329 613933 66136
12 11 0 -382.0506353311 -0.0000000619 0.000010037 0.000006717 579231 69728
13 12 0 -382.0506353313 -0.0000000002 0.000003979 0.000002850 501286 76808
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 18.6 SECONDS ( 1.4 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 2.2
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-B3LYP ENERGY IS -382.0506353313 AFTER 13 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.5262594788
TOTAL ELECTRON NUMBER = 69.9994041555
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.0162 -10.0162 -10.0039 -10.0039 -10.0029
A A A A A
1 C 1 S 0.705598 0.692935 -0.024709 0.030259 0.003972
2 C 1 S 0.031850 0.031073 0.003689 -0.004432 -0.001011
3 C 1 X -0.000914 -0.000624 0.003745 -0.004513 -0.000461
4 C 1 Y 0.000019 -0.000033 -0.000603 0.000715 -0.005287
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 2 S -0.692938 0.705594 0.030053 0.024964 0.002386
7 C 2 S -0.031283 0.031644 -0.004470 -0.003642 -0.000561
8 C 2 X -0.000902 0.000640 0.004541 0.003712 0.000631
9 C 2 Y 0.000020 0.000032 -0.000729 -0.000586 0.005221
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 3 S -0.019091 -0.019216 0.010258 -0.015766 -0.427282
12 C 3 S -0.007808 -0.006860 0.000609 -0.000746 -0.023767
13 C 3 X -0.002655 -0.002973 -0.000025 -0.000060 0.003558
14 C 3 Y -0.003564 -0.003290 0.000114 -0.000201 -0.000989
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 4 S 0.018741 -0.019560 -0.013091 -0.013509 -0.450907
17 C 4 S 0.007683 -0.007000 -0.000741 -0.000615 -0.025103
18 C 4 X -0.002600 0.003020 -0.000013 0.000064 -0.003770
19 C 4 Y -0.003503 0.003354 0.000150 0.000176 0.001053
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.019051 -0.019732 -0.010609 -0.010036 0.529554
22 C 5 S 0.007647 -0.006942 -0.000586 -0.000367 0.027313
23 C 5 X -0.001308 0.001765 -0.000095 0.000015 0.003144
24 C 5 Y 0.004132 -0.004107 -0.000149 -0.000198 -0.000076
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 6 S -0.019404 -0.019382 0.008490 -0.011884 0.560041
27 C 6 S -0.007772 -0.006802 0.000505 -0.000472 0.028888
28 C 6 X -0.001339 -0.001741 -0.000096 0.000004 -0.003329
29 C 6 Y 0.004205 0.004031 -0.000108 0.000223 0.000071
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
31 H 7 S 0.000338 0.000220 -0.000091 0.000118 0.003950
32 H 8 S -0.000334 0.000226 0.000112 0.000098 0.004172
33 H 9 S -0.000332 0.000226 -0.000050 -0.000053 -0.004902
34 H 10 S 0.000336 0.000220 0.000039 -0.000062 -0.005185
35 C 11 S 0.026804 -0.027662 0.763895 0.629064 -0.001167
36 C 11 S 0.006648 -0.006839 0.033605 0.027660 -0.000062
37 C 11 X 0.003937 -0.004048 -0.001186 -0.000986 -0.000032
38 C 11 Y -0.000897 0.000922 -0.000820 -0.000674 -0.000107
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.027298 -0.027170 -0.629156 0.763819 -0.000408
41 C 12 S -0.006771 -0.006718 -0.027680 0.033589 -0.000021
42 C 12 X 0.004010 0.003976 -0.000975 0.001195 0.000035
43 C 12 Y -0.000914 -0.000905 -0.000676 0.000818 0.000110
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.000320 0.000337 -0.007007 -0.005769 0.000001
46 H 14 S 0.000326 0.000331 0.005771 -0.007005 -0.000009
47 C 15 S -0.000177 0.000194 -0.008864 -0.007295 -0.000262
48 C 15 S -0.000467 0.000478 -0.008317 -0.006848 -0.000043
49 C 15 X -0.000279 0.000291 -0.003758 -0.003093 -0.000005
50 C 15 Y 0.000007 -0.000006 -0.003325 -0.002739 0.000035
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.000181 0.000191 0.007302 -0.008859 -0.000313
53 C 16 S 0.000475 0.000470 0.006850 -0.008316 -0.000058
54 C 16 X -0.000284 -0.000286 -0.003095 0.003756 0.000013
55 C 16 Y 0.000007 0.000006 -0.002739 0.003325 -0.000034
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000148 -0.000142 0.000204 0.000168 0.000151
58 H 18 S -0.000150 -0.000140 -0.000168 0.000204 0.000160
59 H 19 S 0.000028 -0.000028 0.000237 0.000195 -0.000004
60 H 20 S -0.000029 -0.000027 -0.000195 0.000237 -0.000005
6 7 8 9 10
-10.0029 -10.0022 -10.0021 -9.9882 -9.9882
A A A A A
1 C 1 S -0.028653 -0.003558 0.029518 -0.000079 0.000237
2 C 1 S 0.008133 0.001066 -0.007497 -0.000073 0.000212
3 C 1 X -0.003098 -0.001265 0.003078 -0.000023 0.000065
4 C 1 Y 0.001066 -0.005009 0.000042 -0.000010 0.000032
5 C 1 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
6 C 2 S 0.028835 0.003592 0.029512 0.000236 0.000081
7 C 2 S -0.008177 -0.001075 -0.007494 0.000213 0.000071
8 C 2 X -0.003068 -0.001268 -0.003076 -0.000066 -0.000021
9 C 2 Y 0.001356 -0.005008 -0.000037 -0.000031 -0.000012
10 C 2 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
11 C 3 S -0.438378 -0.554947 0.545451 0.000003 0.000631
12 C 3 S -0.024813 -0.020492 0.019842 -0.000025 -0.000056
13 C 3 X 0.003943 -0.002236 0.002347 0.000060 -0.000060
14 C 3 Y -0.001175 -0.000233 -0.000134 -0.000002 -0.000018
15 C 3 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
16 C 4 S 0.414230 0.555464 0.544780 0.000499 0.000386
17 C 4 S 0.023468 0.020510 0.019816 -0.000029 -0.000054
18 C 4 X 0.003741 -0.002239 -0.002345 0.000084 -0.000011
19 C 4 Y -0.001119 -0.000232 0.000135 0.000013 0.000012
20 C 4 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
21 C 5 S 0.569080 -0.427483 0.439689 0.001080 0.000411
22 C 5 S 0.029369 -0.013641 0.014219 -0.000030 -0.000026
23 C 5 X 0.003439 0.002996 -0.003013 0.000134 0.000033
24 C 5 Y 0.000088 -0.000948 0.000671 -0.000007 0.000000
25 C 5 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
26 C 6 S -0.538958 0.428068 0.439298 -0.000330 0.001108
27 C 6 S -0.027817 0.013662 0.014208 -0.000002 -0.000040
28 C 6 X 0.003261 0.002999 0.003009 0.000055 -0.000127
29 C 6 Y 0.000092 -0.000949 -0.000670 -0.000005 0.000006
30 C 6 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
31 H 7 S 0.004106 0.004891 -0.004973 0.000003 -0.000020
32 H 8 S -0.003882 -0.004896 -0.004967 -0.000018 -0.000010
33 H 9 S -0.005278 0.003723 -0.004017 0.000139 0.000047
34 H 10 S 0.004999 -0.003728 -0.004013 -0.000047 0.000139
35 C 11 S 0.013695 0.003335 0.017297 0.012076 0.004091
36 C 11 S 0.000728 0.000173 0.000752 -0.009234 -0.003125
37 C 11 X -0.000054 -0.000025 -0.000187 0.004525 0.001531
38 C 11 Y -0.000058 0.000008 -0.000024 0.004131 0.001398
39 C 11 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
40 C 12 S -0.013735 -0.003315 0.017302 -0.004085 0.012078
41 C 12 S -0.000730 -0.000172 0.000752 0.003126 -0.009234
42 C 12 X -0.000052 -0.000024 0.000187 0.001532 -0.004525
43 C 12 Y -0.000052 0.000008 0.000024 0.001398 -0.004131
44 C 12 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
45 H 13 S -0.000181 -0.000053 -0.000251 0.000058 0.000019
46 H 14 S 0.000180 0.000053 -0.000252 -0.000020 0.000058
47 C 15 S -0.000942 0.000214 -0.001150 0.938330 0.317605
48 C 15 S -0.000279 -0.000027 -0.000326 0.041346 0.013995
49 C 15 X -0.000142 -0.000010 -0.000184 0.001253 0.000424
50 C 15 Y -0.000026 -0.000052 -0.000053 0.001191 0.000403
51 C 15 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
52 C 16 S 0.000926 -0.000215 -0.001150 -0.317605 0.938330
53 C 16 S 0.000277 0.000026 -0.000326 -0.013995 0.041346
54 C 16 X -0.000141 -0.000010 0.000184 0.000424 -0.001253
55 C 16 Y -0.000028 -0.000052 0.000053 0.000403 -0.001191
56 C 16 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
57 H 17 S 0.000159 -0.000092 0.000098 -0.008520 -0.002884
58 H 18 S -0.000150 0.000092 0.000098 0.002884 -0.008520
59 H 19 S -0.000008 0.000010 -0.000011 -0.008533 -0.002888
60 H 20 S 0.000008 -0.000010 -0.000011 0.002888 -0.008533
11 12 13 14 15
-0.8058 -0.7503 -0.7142 -0.6963 -0.6637
A A A A A
1 C 1 S -0.107861 0.103546 -0.004511 -0.012612 0.099653
2 C 1 S 0.274701 -0.273768 0.014786 0.034105 -0.274064
3 C 1 X -0.040705 -0.032982 0.096150 -0.023002 0.056213
4 C 1 Y 0.005489 0.004475 -0.010370 -0.124975 -0.017821
5 C 1 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
6 C 2 S -0.107861 -0.103546 -0.004511 0.012612 -0.099654
7 C 2 S 0.274702 0.273769 0.014785 -0.034105 0.274065
8 C 2 X 0.040705 -0.032982 -0.096150 -0.023002 0.056213
9 C 2 Y -0.005489 0.004475 0.010370 -0.124975 -0.017821
10 C 2 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
11 C 3 S -0.097843 0.039070 0.046321 -0.132327 0.040747
12 C 3 S 0.247011 -0.102242 -0.121486 0.357132 -0.112620
13 C 3 X -0.014483 -0.058952 0.037039 -0.056190 -0.091430
14 C 3 Y 0.053361 -0.027380 -0.016145 -0.003493 -0.037884
15 C 3 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
16 C 4 S -0.097844 -0.039070 0.046322 0.132327 -0.040746
17 C 4 S 0.247011 0.102242 -0.121487 -0.357131 0.112619
18 C 4 X 0.014483 -0.058952 -0.037039 -0.056190 -0.091430
19 C 4 Y -0.053360 -0.027380 0.016145 -0.003492 -0.037884
20 C 4 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
21 C 5 S -0.097567 -0.042776 0.041739 -0.120084 -0.073319
22 C 5 S 0.246666 0.112515 -0.108974 0.323870 0.202338
23 C 5 X 0.031424 -0.046675 -0.047348 0.065626 -0.046950
24 C 5 Y 0.045746 0.044618 -0.002042 -0.034654 0.054055
25 C 5 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
26 C 6 S -0.097568 0.042776 0.041739 0.120084 0.073319
27 C 6 S 0.246667 -0.112516 -0.108975 -0.323868 -0.202339
28 C 6 X -0.031424 -0.046675 0.047349 0.065626 -0.046950
29 C 6 Y -0.045746 0.044618 0.002042 -0.034654 0.054055
30 C 6 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
31 H 7 S 0.044964 -0.026881 -0.023357 0.098345 -0.032175
32 H 8 S 0.044964 0.026881 -0.023357 -0.098345 0.032175
33 H 9 S 0.045206 0.030765 -0.016605 0.090005 0.053485
34 H 10 S 0.045206 -0.030765 -0.016605 -0.090005 -0.053486
35 C 11 S -0.049735 -0.113821 -0.119231 0.000187 0.051605
36 C 11 S 0.127849 0.297172 0.314787 -0.001240 -0.136809
37 C 11 X 0.028454 0.008511 -0.057481 -0.018505 0.129049
38 C 11 Y -0.012900 -0.034179 -0.045349 -0.022972 0.039187
39 C 11 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
40 C 12 S -0.049734 0.113821 -0.119231 -0.000186 -0.051605
41 C 12 S 0.127849 -0.297172 0.314787 0.001240 0.136810
42 C 12 X -0.028454 0.008512 0.057481 -0.018505 0.129049
43 C 12 Y 0.012900 -0.034179 0.045348 -0.022972 0.039187
44 C 12 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
45 H 13 S 0.025622 0.067041 0.076548 -0.009843 -0.037636
46 H 14 S 0.025622 -0.067041 0.076548 0.009843 0.037636
47 C 15 S -0.024681 -0.080731 -0.117463 -0.014524 0.110269
48 C 15 S 0.062712 0.209312 0.309752 0.037982 -0.299487
49 C 15 X 0.020361 0.049904 0.052789 0.006376 -0.016365
50 C 15 Y 0.012403 0.037284 0.049072 -0.001565 -0.034517
51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
52 C 16 S -0.024681 0.080731 -0.117463 0.014524 -0.110269
53 C 16 S 0.062712 -0.209312 0.309752 -0.037983 0.299487
54 C 16 X -0.020361 0.049904 -0.052789 0.006376 -0.016365
55 C 16 Y -0.012403 0.037284 -0.049072 -0.001565 -0.034517
56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
57 H 17 S 0.014138 0.048601 0.074225 0.014811 -0.077420
58 H 18 S 0.014138 -0.048601 0.074225 -0.014811 0.077421
59 H 19 S 0.010592 0.043701 0.074861 0.008957 -0.089986
60 H 20 S 0.010592 -0.043701 0.074860 -0.008957 0.089986
16 17 18 19 20
-0.5849 -0.5555 -0.5278 -0.5063 -0.4540
A A A A A
1 C 1 S 0.070955 0.054343 -0.013040 0.054543 0.032282
2 C 1 S -0.206311 -0.160849 0.037105 -0.162191 -0.106312
3 C 1 X -0.072119 -0.063938 -0.134917 0.142540 -0.132275
4 C 1 Y 0.121088 -0.184817 0.053589 0.019506 0.051440
5 C 1 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
6 C 2 S 0.070954 0.054343 0.013040 0.054543 0.032282
7 C 2 S -0.206310 -0.160850 -0.037106 -0.162191 -0.106311
8 C 2 X 0.072119 0.063938 -0.134918 -0.142539 0.132275
9 C 2 Y -0.121088 0.184817 0.053589 -0.019506 -0.051441
10 C 2 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
11 C 3 S 0.003042 -0.110447 -0.050674 -0.006947 0.013355
12 C 3 S -0.010091 0.326005 0.154479 0.025489 -0.051555
13 C 3 X -0.159995 0.036491 0.004817 -0.087906 -0.141369
14 C 3 Y -0.029900 -0.081704 0.005251 -0.184475 0.136886
15 C 3 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
16 C 4 S 0.003042 -0.110447 0.050674 -0.006947 0.013355
17 C 4 S -0.010091 0.326006 -0.154479 0.025490 -0.051555
18 C 4 X 0.159995 -0.036491 0.004818 0.087905 0.141370
19 C 4 Y 0.029900 0.081704 0.005252 0.184476 -0.136886
20 C 4 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
21 C 5 S -0.081917 0.057451 0.030359 -0.052242 -0.019794
22 C 5 S 0.233823 -0.170677 -0.092030 0.166033 0.056246
23 C 5 X 0.022857 0.170422 0.078578 -0.037327 0.135965
24 C 5 Y -0.065455 -0.086553 -0.035829 -0.201874 0.084613
25 C 5 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
26 C 6 S -0.081917 0.057451 -0.030359 -0.052242 -0.019794
27 C 6 S 0.233823 -0.170678 0.092030 0.166032 0.056246
28 C 6 X -0.022857 -0.170422 0.078578 0.037326 -0.135965
29 C 6 Y 0.065455 0.086553 -0.035828 0.201875 -0.084612
30 C 6 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
31 H 7 S -0.019326 0.169285 0.050334 0.099463 -0.136022
32 H 8 S -0.019325 0.169285 -0.050334 0.099464 -0.136022
33 H 9 S 0.106456 -0.083805 -0.055818 0.169324 -0.090415
34 H 10 S 0.106456 -0.083805 0.055818 0.169324 -0.090415
35 C 11 S 0.053064 0.007590 -0.098852 -0.059119 -0.040167
36 C 11 S -0.159628 -0.024547 0.302749 0.180739 0.127644
37 C 11 X -0.129229 -0.077941 0.041050 -0.001508 -0.184651
38 C 11 Y -0.081299 0.046610 0.116048 0.064544 0.114824
39 C 11 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
40 C 12 S 0.053064 0.007590 0.098852 -0.059120 -0.040167
41 C 12 S -0.159628 -0.024547 -0.302748 0.180741 0.127644
42 C 12 X 0.129229 0.077941 0.041050 0.001508 0.184651
43 C 12 Y 0.081299 -0.046610 0.116047 -0.064544 -0.114824
44 C 12 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
45 H 13 S -0.080070 0.032175 0.170554 0.112532 0.153112
46 H 14 S -0.080070 0.032175 -0.170554 0.112533 0.153112
47 C 15 S -0.083700 -0.037875 0.080730 0.051545 0.016872
48 C 15 S 0.241372 0.113496 -0.249113 -0.163436 -0.063318
49 C 15 X -0.038263 -0.049450 0.091251 0.081647 -0.009206
50 C 15 Y -0.035617 0.013897 0.123157 0.079146 0.212733
51 C 15 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
52 C 16 S -0.083701 -0.037875 -0.080730 0.051545 0.016872
53 C 16 S 0.241372 0.113496 0.249112 -0.163437 -0.063318
54 C 16 X 0.038263 0.049450 0.091251 -0.081648 0.009206
55 C 16 Y 0.035617 -0.013897 0.123157 -0.079147 -0.212732
56 C 16 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
57 H 17 S 0.103573 0.022791 -0.160662 -0.094752 -0.179152
58 H 18 S 0.103574 0.022791 0.160662 -0.094753 -0.179152
59 H 19 S 0.097759 0.067911 -0.124740 -0.097207 0.021489
60 H 20 S 0.097759 0.067911 0.124739 -0.097208 0.021490
21 22 23 24 25
-0.4356 -0.4074 -0.3941 -0.3923 -0.3708
A A A A A
1 C 1 S -0.022758 0.069473 0.022733 -0.021682 -0.002560
2 C 1 S 0.078049 -0.235361 -0.077375 0.071618 0.008781
3 C 1 X 0.135079 0.027513 0.143256 0.010232 -0.078812
4 C 1 Y 0.124746 0.100922 -0.220900 -0.015735 -0.084965
5 C 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
6 C 2 S 0.022758 -0.069473 -0.022733 -0.021682 0.002560
7 C 2 S -0.078049 0.235361 0.077375 0.071616 -0.008781
8 C 2 X 0.135079 0.027514 0.143256 -0.010233 -0.078813
9 C 2 Y 0.124746 0.100922 -0.220900 0.015735 -0.084965
10 C 2 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
11 C 3 S 0.022156 -0.047371 0.001295 0.025151 -0.028510
12 C 3 S -0.074587 0.162918 -0.001634 -0.083992 0.090741
13 C 3 X -0.184893 -0.061496 0.120730 0.082130 -0.145399
14 C 3 Y 0.018618 -0.222279 -0.002997 -0.006369 0.307535
15 C 3 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
16 C 4 S -0.022156 0.047371 -0.001295 0.025151 0.028510
17 C 4 S 0.074587 -0.162919 0.001633 -0.083991 -0.090741
18 C 4 X -0.184893 -0.061497 0.120729 -0.082129 -0.145399
19 C 4 Y 0.018618 -0.222278 -0.002997 0.006370 0.307535
20 C 4 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
21 C 5 S -0.042599 0.044041 -0.011774 -0.018240 -0.019706
22 C 5 S 0.139005 -0.152859 0.036776 0.068003 0.062210
23 C 5 X 0.101413 0.177890 -0.056902 -0.136748 0.226084
24 C 5 Y -0.096645 0.112953 0.251123 -0.037115 0.188076
25 C 5 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
26 C 6 S 0.042599 -0.044042 0.011774 -0.018240 0.019706
27 C 6 S -0.139005 0.152860 -0.036775 0.068002 -0.062209
28 C 6 X 0.101413 0.177891 -0.056901 0.136747 0.226084
29 C 6 Y -0.096646 0.112953 0.251124 0.037113 0.188075
30 C 6 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
31 H 7 S -0.100248 0.226736 0.036573 -0.006049 -0.252266
32 H 8 S 0.100248 -0.226735 -0.036573 -0.006048 0.252266
33 H 9 S 0.059897 -0.230553 -0.132591 0.114117 -0.218248
34 H 10 S -0.059897 0.230554 0.132592 0.114114 0.218247
35 C 11 S 0.016909 0.015291 0.002556 0.027662 0.001940
36 C 11 S -0.051651 -0.042284 -0.014880 -0.080634 -0.004629
37 C 11 X -0.101053 0.125140 -0.181568 0.081767 0.066880
38 C 11 Y 0.219232 0.038075 -0.043014 0.251451 -0.018609
39 C 11 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
40 C 12 S -0.016909 -0.015290 -0.002556 0.027662 -0.001940
41 C 12 S 0.051651 0.042283 0.014879 -0.080634 0.004629
42 C 12 X -0.101053 0.125140 -0.181568 -0.081768 0.066880
43 C 12 Y 0.219231 0.038073 -0.043015 -0.251451 -0.018610
44 C 12 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
45 H 13 S 0.155527 -0.028059 -0.012390 0.145045 -0.016753
46 H 14 S -0.155527 0.028061 0.012390 0.145045 0.016753
47 C 15 S -0.008139 -0.012231 -0.001060 0.004447 -0.004456
48 C 15 S 0.031350 0.050751 -0.007510 0.000068 0.018510
49 C 15 X -0.210320 -0.133621 -0.037951 -0.338969 0.005496
50 C 15 Y 0.090597 -0.075419 0.250557 -0.011344 -0.076527
51 C 15 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
52 C 16 S 0.008139 0.012231 0.001060 0.004447 0.004456
53 C 16 S -0.031350 -0.050751 0.007510 0.000069 -0.018510
54 C 16 X -0.210319 -0.133619 -0.037950 0.338971 0.005497
55 C 16 Y 0.090597 -0.075419 0.250557 0.011344 -0.076527
56 C 16 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
57 H 17 S -0.073089 0.042128 -0.215484 -0.024941 0.053941
58 H 18 S 0.073089 -0.042129 0.215485 -0.024942 -0.053941
59 H 19 S 0.178194 0.105150 0.087072 0.262623 -0.015170
60 H 20 S -0.178194 -0.105148 -0.087071 0.262625 0.015170
26 27 28 29 30
-0.3473 -0.3434 -0.3209 -0.3074 -0.2893
A A A A A
1 C 1 S -0.003153 0.025061 0.000000 -0.010278 0.003417
2 C 1 S 0.011694 -0.090256 0.000000 0.044838 -0.022803
3 C 1 X 0.178206 0.000742 0.000000 0.241986 -0.268447
4 C 1 Y 0.167157 -0.088937 0.000000 -0.092170 -0.130772
5 C 1 Z -0.000000 0.000000 0.337607 0.000000 0.000000
6 C 2 S 0.003152 0.025061 0.000000 0.010278 0.003417
7 C 2 S -0.011692 -0.090256 0.000000 -0.044839 -0.022804
8 C 2 X 0.178207 -0.000738 0.000000 0.241989 0.268445
9 C 2 Y 0.167155 0.088941 0.000000 -0.092169 0.130773
10 C 2 Z -0.000000 0.000000 0.337606 0.000000 0.000000
11 C 3 S 0.017590 0.005290 0.000000 0.006851 -0.002709
12 C 3 S -0.063587 -0.026930 0.000000 -0.021178 0.008832
13 C 3 X -0.224390 -0.133574 0.000000 0.041023 0.278243
14 C 3 Y -0.100664 0.128383 0.000000 -0.064896 0.132550
15 C 3 Z -0.000000 0.000000 0.297977 0.000000 0.000000
16 C 4 S -0.017590 0.005289 0.000000 -0.006851 -0.002709
17 C 4 S 0.063588 -0.026928 0.000000 0.021178 0.008832
18 C 4 X -0.224394 0.133568 0.000000 0.041020 -0.278243
19 C 4 Y -0.100661 -0.128386 0.000000 -0.064897 -0.132548
20 C 4 Z -0.000000 0.000000 0.297977 0.000000 0.000000
21 C 5 S -0.007124 -0.007541 0.000000 -0.013747 0.008886
22 C 5 S 0.020442 0.025368 0.000000 0.047249 -0.024689
23 C 5 X 0.193289 0.139766 0.000000 -0.007885 -0.234504
24 C 5 Y -0.070699 -0.063853 0.000000 0.144522 -0.080353
25 C 5 Z -0.000000 0.000000 0.297158 0.000000 0.000000
26 C 6 S 0.007124 -0.007540 0.000000 0.013747 0.008886
27 C 6 S -0.020442 0.025368 0.000000 -0.047249 -0.024690
28 C 6 X 0.193293 -0.139761 0.000000 -0.007883 0.234505
29 C 6 Y -0.070701 0.063852 0.000000 0.144522 0.080352
30 C 6 Z -0.000000 0.000000 0.297159 0.000000 0.000000
31 H 7 S -0.007529 -0.156482 0.000000 0.046716 -0.020174
32 H 8 S 0.007534 -0.156483 0.000000 -0.046715 -0.020173
33 H 9 S -0.046898 0.007861 0.000000 -0.053858 0.240353
34 H 10 S 0.046898 0.007862 0.000000 0.053860 0.240353
35 C 11 S -0.001096 -0.016888 0.000000 0.002738 0.019892
36 C 11 S -0.012444 0.071295 0.000000 -0.006592 -0.082842
37 C 11 X -0.187742 0.087427 0.000000 -0.169157 -0.248218
38 C 11 Y -0.201626 0.208897 0.000000 0.217219 0.043390
39 C 11 Z -0.000000 0.000000 0.173965 0.000000 0.000000
40 C 12 S 0.001096 -0.016888 0.000000 -0.002738 0.019892
41 C 12 S 0.012442 0.071296 0.000000 0.006592 -0.082842
42 C 12 X -0.187739 -0.087431 0.000000 -0.169155 0.248220
43 C 12 Y -0.201621 -0.208902 0.000000 0.217219 -0.043391
44 C 12 Z -0.000000 0.000000 0.173965 0.000000 0.000000
45 H 13 S -0.145587 0.200295 0.000000 0.259126 0.066452
46 H 14 S 0.145582 0.200298 0.000000 -0.259126 0.066453
47 C 15 S -0.020528 0.010516 0.000000 0.003495 -0.008331
48 C 15 S 0.056565 -0.027064 0.000000 -0.014409 0.021278
49 C 15 X 0.245618 0.048504 0.000000 0.136854 0.145064
50 C 15 Y 0.119995 -0.295144 0.000000 -0.199589 0.027751
51 C 15 Z -0.000000 0.000000 0.092452 0.000000 0.000000
52 C 16 S 0.020528 0.010517 0.000000 -0.003495 -0.008331
53 C 16 S -0.056564 -0.027065 0.000000 0.014409 0.021278
54 C 16 X 0.245619 -0.048498 0.000000 0.136853 -0.145065
55 C 16 Y 0.119987 0.295146 0.000000 -0.199590 -0.027750
56 C 16 Z -0.000000 0.000000 0.092452 0.000000 0.000000
57 H 17 S -0.051431 0.268047 0.000000 0.231032 0.052315
58 H 18 S 0.051424 0.268048 0.000000 -0.231032 0.052316
59 H 19 S -0.157848 -0.143090 0.000000 -0.212348 -0.135545
60 H 20 S 0.157851 -0.143086 0.000000 0.212347 -0.135546
31 32 33 34 35
-0.2838 -0.2599 -0.2087 -0.1916 -0.1494
A A A A A
1 C 1 S -0.006981 -0.000000 -0.000000 0.000000 0.000000
2 C 1 S 0.033747 -0.000000 -0.000000 0.000000 0.000000
3 C 1 X 0.094796 -0.000000 -0.000000 0.000000 0.000000
4 C 1 Y -0.295934 -0.000000 -0.000000 0.000000 0.000000
5 C 1 Z 0.000000 -0.348961 -0.018018 0.005755 -0.387549
6 C 2 S -0.006981 -0.000000 -0.000000 0.000000 0.000000
7 C 2 S 0.033746 -0.000000 -0.000000 0.000000 0.000000
8 C 2 X -0.094797 -0.000000 -0.000000 0.000000 0.000000
9 C 2 Y 0.295934 -0.000000 -0.000000 0.000000 0.000000
10 C 2 Z 0.000000 0.348961 -0.018019 -0.005755 0.387549
11 C 3 S -0.012018 -0.000000 -0.000000 0.000000 0.000000
12 C 3 S 0.035631 -0.000000 -0.000000 0.000000 0.000000
13 C 3 X -0.049038 -0.000000 -0.000000 0.000000 0.000000
14 C 3 Y 0.222153 -0.000000 -0.000000 0.000000 0.000000
15 C 3 Z 0.000000 -0.131662 -0.179217 0.463633 -0.215046
16 C 4 S -0.012019 -0.000000 -0.000000 0.000000 0.000000
17 C 4 S 0.035632 -0.000000 -0.000000 0.000000 0.000000
18 C 4 X 0.049038 -0.000000 -0.000000 0.000000 0.000000
19 C 4 Y -0.222154 -0.000000 -0.000000 0.000000 0.000000
20 C 4 Z 0.000000 0.131662 -0.179219 -0.463632 0.215047
21 C 5 S 0.007622 -0.000000 -0.000000 0.000000 0.000000
22 C 5 S -0.021972 -0.000000 -0.000000 0.000000 0.000000
23 C 5 X 0.095903 -0.000000 -0.000000 0.000000 0.000000
24 C 5 Y -0.280643 -0.000000 -0.000000 0.000000 0.000000
25 C 5 Z 0.000000 0.132092 -0.176644 0.457530 0.230770
26 C 6 S 0.007622 -0.000000 -0.000000 0.000000 0.000000
27 C 6 S -0.021973 -0.000000 -0.000000 0.000000 0.000000
28 C 6 X -0.095902 -0.000000 -0.000000 0.000000 0.000000
29 C 6 Y 0.280643 -0.000000 -0.000000 0.000000 0.000000
30 C 6 Z 0.000000 -0.132092 -0.176645 -0.457529 -0.230770
31 H 7 S -0.258114 -0.000000 -0.000000 0.000000 0.000000
32 H 8 S -0.258115 -0.000000 -0.000000 0.000000 0.000000
33 H 9 S 0.151447 -0.000000 -0.000000 0.000000 0.000000
34 H 10 S 0.151448 -0.000000 -0.000000 0.000000 0.000000
35 C 11 S -0.011128 -0.000000 -0.000000 0.000000 0.000000
36 C 11 S 0.038421 -0.000000 -0.000000 0.000000 0.000000
37 C 11 X 0.111901 -0.000000 -0.000000 0.000000 0.000000
38 C 11 Y -0.136826 -0.000000 -0.000000 0.000000 0.000000
39 C 11 Z 0.000000 0.376486 0.413775 -0.000345 -0.223667
40 C 12 S -0.011128 -0.000000 -0.000000 0.000000 0.000000
41 C 12 S 0.038421 -0.000000 -0.000000 0.000000 0.000000
42 C 12 X -0.111901 -0.000000 -0.000000 0.000000 0.000000
43 C 12 Y 0.136826 -0.000000 -0.000000 0.000000 0.000000
44 C 12 Z 0.000000 -0.376485 0.413775 0.000344 0.223668
45 H 13 S -0.182714 -0.000000 -0.000000 0.000000 0.000000
46 H 14 S -0.182714 -0.000000 -0.000000 0.000000 0.000000
47 C 15 S -0.004677 -0.000000 -0.000000 0.000000 0.000000
48 C 15 S 0.018377 -0.000000 -0.000000 0.000000 0.000000
49 C 15 X -0.037591 -0.000000 -0.000000 0.000000 0.000000
50 C 15 Y 0.109565 -0.000000 -0.000000 0.000000 0.000000
51 C 15 Z 0.000000 0.271395 0.417956 0.009571 -0.397376
52 C 16 S -0.004677 -0.000000 -0.000000 0.000000 0.000000
53 C 16 S 0.018376 -0.000000 -0.000000 0.000000 0.000000
54 C 16 X 0.037591 -0.000000 -0.000000 0.000000 0.000000
55 C 16 Y -0.109565 -0.000000 -0.000000 0.000000 0.000000
56 C 16 Z 0.000000 -0.271395 0.417956 -0.009572 0.397376
57 H 17 S -0.115910 -0.000000 -0.000000 0.000000 0.000000
58 H 18 S -0.115911 -0.000000 -0.000000 0.000000 0.000000
59 H 19 S 0.089779 -0.000000 -0.000000 0.000000 0.000000
60 H 20 S 0.089779 -0.000000 -0.000000 0.000000 0.000000
36 37 38 39 40
0.0411 0.0938 0.1144 0.1859 0.2760
A A A A A
1 C 1 S 0.000000 0.000000 0.000000 -0.000000 0.000000
2 C 1 S 0.000000 0.000000 0.000000 -0.000000 0.000000
3 C 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
5 C 1 Z -0.442649 -0.031935 0.023444 -0.497236 -0.543481
6 C 2 S 0.000000 0.000000 0.000000 -0.000000 0.000000
7 C 2 S 0.000000 0.000000 0.000000 -0.000000 0.000000
8 C 2 X 0.000000 0.000000 0.000000 -0.000000 0.000000
9 C 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
10 C 2 Z -0.442649 -0.031936 -0.023444 -0.497235 0.543482
11 C 3 S 0.000000 0.000000 0.000000 -0.000000 0.000000
12 C 3 S 0.000000 0.000000 0.000000 -0.000000 0.000000
13 C 3 X 0.000000 0.000000 0.000000 -0.000000 0.000000
14 C 3 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
15 C 3 Z 0.232248 0.582694 -0.240696 0.166744 0.464183
16 C 4 S 0.000000 0.000000 0.000000 -0.000000 0.000000
17 C 4 S 0.000000 0.000000 0.000000 -0.000000 0.000000
18 C 4 X 0.000000 0.000000 0.000000 -0.000000 0.000000
19 C 4 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
20 C 4 Z 0.232248 0.582694 0.240694 0.166743 -0.464183
21 C 5 S 0.000000 0.000000 0.000000 -0.000000 0.000000
22 C 5 S 0.000000 0.000000 0.000000 -0.000000 0.000000
23 C 5 X 0.000000 0.000000 0.000000 -0.000000 0.000000
24 C 5 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
25 C 5 Z 0.277557 -0.553233 0.232246 0.199207 -0.466877
26 C 6 S 0.000000 0.000000 0.000000 -0.000000 0.000000
27 C 6 S 0.000000 0.000000 0.000000 -0.000000 0.000000
28 C 6 X 0.000000 0.000000 0.000000 -0.000000 0.000000
29 C 6 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
30 C 6 Z 0.277558 -0.553234 -0.232245 0.199208 0.466876
31 H 7 S 0.000000 0.000000 0.000000 -0.000000 0.000000
32 H 8 S 0.000000 0.000000 0.000000 -0.000000 0.000000
33 H 9 S 0.000000 0.000000 0.000000 -0.000000 0.000000
34 H 10 S 0.000000 0.000000 0.000000 -0.000000 0.000000
35 C 11 S 0.000000 0.000000 0.000000 -0.000000 0.000000
36 C 11 S 0.000000 0.000000 0.000000 -0.000000 0.000000
37 C 11 X 0.000000 0.000000 0.000000 -0.000000 0.000000
38 C 11 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
39 C 11 Z -0.256149 0.003797 -0.522167 0.529124 -0.287730
40 C 12 S 0.000000 0.000000 0.000000 -0.000000 0.000000
41 C 12 S 0.000000 0.000000 0.000000 -0.000000 0.000000
42 C 12 X 0.000000 0.000000 0.000000 -0.000000 0.000000
43 C 12 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
44 C 12 Z -0.256148 0.003798 0.522167 0.529125 0.287730
45 H 13 S 0.000000 0.000000 0.000000 -0.000000 0.000000
46 H 14 S 0.000000 0.000000 0.000000 -0.000000 0.000000
47 C 15 S 0.000000 0.000000 0.000000 -0.000000 0.000000
48 C 15 S 0.000000 0.000000 0.000000 -0.000000 0.000000
49 C 15 X 0.000000 0.000000 0.000000 -0.000000 0.000000
50 C 15 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
51 C 15 Z 0.449631 0.010778 0.523103 -0.379677 0.156149
52 C 16 S 0.000000 0.000000 0.000000 -0.000000 0.000000
53 C 16 S 0.000000 0.000000 0.000000 -0.000000 0.000000
54 C 16 X 0.000000 0.000000 0.000000 -0.000000 0.000000
55 C 16 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
56 C 16 Z 0.449631 0.010777 -0.523103 -0.379678 -0.156149
57 H 17 S 0.000000 0.000000 0.000000 -0.000000 0.000000
58 H 18 S 0.000000 0.000000 0.000000 -0.000000 0.000000
59 H 19 S 0.000000 0.000000 0.000000 -0.000000 0.000000
60 H 20 S 0.000000 0.000000 0.000000 -0.000000 0.000000
41 42 43 44 45
0.3361 0.3443 0.3832 0.3849 0.4140
A A A A A
1 C 1 S 0.068207 0.033717 0.058309 0.022670 0.052743
2 C 1 S -0.401361 -0.198070 -0.338190 -0.136968 -0.318204
3 C 1 X -0.273640 -0.135622 -0.461487 0.075602 -0.155333
4 C 1 Y 0.087104 0.284997 -0.098075 0.103560 -0.258855
5 C 1 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
6 C 2 S 0.068209 -0.033715 -0.058314 0.022664 0.052747
7 C 2 S -0.401370 0.198057 0.338217 -0.136938 -0.318233
8 C 2 X 0.273647 -0.135613 -0.461478 -0.075655 0.155327
9 C 2 Y -0.087114 0.284994 -0.098068 -0.103569 0.258861
10 C 2 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
11 C 3 S 0.028153 -0.005931 -0.025014 -0.064409 0.072582
12 C 3 S -0.173528 0.028641 0.152064 0.393318 -0.443823
13 C 3 X -0.053604 -0.010695 -0.229840 0.124246 0.164652
14 C 3 Y 0.304522 0.355452 -0.130513 -0.002289 0.048351
15 C 3 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
16 C 4 S 0.028152 0.005932 0.025021 -0.064408 0.072578
17 C 4 S -0.173526 -0.028647 -0.152106 0.393309 -0.443797
18 C 4 X 0.053604 -0.010694 -0.229820 -0.124273 -0.164652
19 C 4 Y -0.304534 0.355443 -0.130513 0.002277 -0.048350
20 C 4 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
21 C 5 S 0.046509 0.015854 0.005045 -0.019966 -0.101418
22 C 5 S -0.281023 -0.096558 -0.022972 0.127651 0.619688
23 C 5 X 0.124325 -0.005519 -0.321826 -0.206730 0.010243
24 C 5 Y 0.202605 0.286019 -0.266271 -0.174051 0.038641
25 C 5 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
26 C 6 S 0.046510 -0.015852 -0.005040 -0.019965 -0.101411
27 C 6 S -0.281027 0.096548 0.022942 0.127645 0.619647
28 C 6 X -0.124324 -0.005524 -0.321852 0.206692 -0.010257
29 C 6 Y -0.202613 0.286012 -0.266289 0.174022 -0.038644
30 C 6 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
31 H 7 S 0.413806 0.321924 -0.115663 -0.291562 0.226964
32 H 8 S 0.413815 -0.321911 0.115696 -0.291556 0.226948
33 H 9 S 0.423828 0.270878 -0.405667 -0.295030 -0.223309
34 H 10 S 0.423836 -0.270864 0.405709 -0.294980 -0.223280
35 C 11 S -0.049995 -0.007726 0.093433 0.063596 -0.024748
36 C 11 S 0.281957 0.047155 -0.545854 -0.382264 0.157403
37 C 11 X 0.338024 -0.216635 -0.332330 0.072231 0.234350
38 C 11 Y -0.244815 0.344575 0.058300 -0.338368 0.139287
39 C 11 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
40 C 12 S -0.049995 0.007725 -0.093439 0.063586 -0.024746
41 C 12 S 0.281955 -0.047146 0.545890 -0.382204 0.157392
42 C 12 X -0.338015 -0.216646 -0.332319 -0.072266 -0.234343
43 C 12 Y 0.244803 0.344583 0.058266 0.338374 -0.139274
44 C 12 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
45 H 13 S 0.144522 -0.433949 0.158683 0.579624 -0.169321
46 H 14 S 0.144509 0.433954 -0.158741 0.579607 -0.169307
47 C 15 S 0.040936 -0.002542 -0.050914 -0.019941 -0.103466
48 C 15 S -0.237025 0.019243 0.297608 0.110920 0.647569
49 C 15 X 0.148323 -0.166470 -0.142508 0.237758 -0.076923
50 C 15 Y -0.138284 0.303222 0.101401 -0.304395 -0.237840
51 C 15 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
52 C 16 S 0.040936 0.002544 0.050917 -0.019935 -0.103459
53 C 16 S -0.237023 -0.019251 -0.297626 0.110883 0.647525
54 C 16 X -0.148318 -0.166476 -0.142483 -0.237774 0.076909
55 C 16 Y 0.138274 0.303227 0.101365 0.304404 0.237825
56 C 16 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
57 H 17 S -0.107831 0.323142 0.010673 -0.391522 -0.513436
58 H 18 S -0.107821 -0.323145 -0.010626 -0.391519 -0.513405
59 H 19 S 0.358617 -0.283747 -0.352099 0.252414 -0.320983
60 H 20 S 0.358607 0.283759 0.352074 0.252454 -0.320953
46 47 48 49 50
0.4149 0.4294 0.4430 0.4574 0.4820
A A A A A
1 C 1 S 0.081195 0.022161 -0.128948 -0.060862 0.037240
2 C 1 S -0.476284 -0.138388 0.782378 0.361884 -0.232748
3 C 1 X -0.017440 0.243342 -0.034024 -0.112148 0.048933
4 C 1 Y -0.114736 -0.110979 0.019751 -0.145636 0.347929
5 C 1 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
6 C 2 S -0.081194 -0.022165 -0.128947 0.060861 0.037238
7 C 2 S 0.476278 0.138415 0.782373 -0.361874 -0.232739
8 C 2 X -0.017426 0.243347 0.034025 -0.112154 -0.048928
9 C 2 Y -0.114717 -0.110981 -0.019740 -0.145640 -0.347931
10 C 2 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
11 C 3 S -0.074132 -0.059532 0.079991 0.058387 -0.111788
12 C 3 S 0.440562 0.368816 -0.499321 -0.353682 0.706445
13 C 3 X -0.023033 0.315103 -0.282979 -0.129325 -0.117295
14 C 3 Y -0.100228 -0.316512 0.018822 -0.148220 0.093148
15 C 3 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
16 C 4 S 0.074139 0.059534 0.079989 -0.058387 -0.111786
17 C 4 S -0.440603 -0.368830 -0.499308 0.353680 0.706437
18 C 4 X -0.023043 0.315112 0.282979 -0.129318 0.117296
19 C 4 Y -0.100227 -0.316508 -0.018803 -0.148228 -0.093147
20 C 4 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
21 C 5 S 0.101386 0.007389 0.065963 -0.066394 0.097665
22 C 5 S -0.613036 -0.033170 -0.411868 0.407332 -0.619467
23 C 5 X 0.133132 0.110420 0.244788 -0.142993 -0.180274
24 C 5 Y 0.005176 -0.209375 -0.239555 -0.172598 0.139341
25 C 5 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
26 C 6 S -0.101392 -0.007386 0.065964 0.066396 0.097664
27 C 6 S 0.613075 0.033156 -0.411874 -0.407345 -0.619455
28 C 6 X 0.133125 0.110412 -0.244786 -0.142994 0.180277
29 C 6 Y 0.005180 -0.209364 0.239565 -0.172595 -0.139341
30 C 6 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
31 H 7 S -0.322278 -0.603229 0.323962 0.077435 -0.219854
32 H 8 S 0.322295 0.603234 0.323938 -0.077426 -0.219850
33 H 9 S 0.353980 -0.044553 0.192671 -0.477257 0.333932
34 H 10 S -0.353994 0.044557 0.192664 0.477263 0.333923
35 C 11 S 0.040780 -0.071253 0.092250 -0.070860 -0.030572
36 C 11 S -0.257225 0.446847 -0.556913 0.428980 0.213576
37 C 11 X -0.173496 0.050930 -0.085126 -0.119083 0.074549
38 C 11 Y -0.161941 0.224812 -0.116094 0.063111 0.030678
39 C 11 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
40 C 12 S -0.040780 0.071256 0.092248 0.070862 -0.030572
41 C 12 S 0.257222 -0.446865 -0.556901 -0.428992 0.213579
42 C 12 X -0.173512 0.050933 0.085132 -0.119081 -0.074547
43 C 12 Y -0.161944 0.224818 0.116089 0.063112 -0.030678
44 C 12 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
45 H 13 S 0.211451 -0.437065 0.364563 -0.300819 -0.071877
46 H 14 S -0.211450 0.437079 0.364550 0.300825 -0.071879
47 C 15 S 0.085873 -0.020207 -0.067471 0.112851 -0.064564
48 C 15 S -0.539711 0.135200 0.409751 -0.706606 0.414814
49 C 15 X 0.135710 -0.295314 -0.051471 0.024669 -0.382556
50 C 15 Y 0.251130 0.051728 0.000439 0.145913 -0.133024
51 C 15 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
52 C 16 S -0.085881 0.020206 -0.067468 -0.112853 -0.064564
53 C 16 S 0.539762 -0.135194 0.409733 0.706621 0.414808
54 C 16 X 0.135710 -0.295316 0.051479 0.024677 0.382553
55 C 16 Y 0.251151 0.051728 -0.000450 0.145912 0.133024
56 C 16 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
57 H 17 S 0.447917 0.051411 -0.211517 0.525421 -0.294971
58 H 18 S -0.447961 -0.051415 -0.211495 -0.525427 -0.294968
59 H 19 S 0.317636 -0.337461 -0.259533 0.323461 -0.474979
60 H 20 S -0.317655 0.337460 -0.259535 -0.323475 -0.474974
51 52 53 54 55
0.5292 0.5500 0.5801 0.6021 0.6286
A A A A A
1 C 1 S -0.067250 0.003188 0.000523 0.058778 -0.089917
2 C 1 S 0.448895 -0.011332 0.002505 -0.405784 0.608696
3 C 1 X -0.601818 0.059392 -0.044097 -0.006268 0.052602
4 C 1 Y 0.127691 0.560728 0.207019 0.249687 0.212274
5 C 1 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
6 C 2 S -0.067251 -0.003186 0.000521 -0.058777 0.089916
7 C 2 S 0.448900 0.011319 0.002522 0.405773 -0.608687
8 C 2 X 0.601820 0.059379 0.044096 -0.006275 0.052605
9 C 2 Y -0.127676 0.560733 -0.207003 0.249697 0.212273
10 C 2 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
11 C 3 S 0.011865 -0.096611 -0.003923 0.036783 -0.007323
12 C 3 S -0.077541 0.647814 0.031543 -0.250060 0.063827
13 C 3 X -0.156586 0.107771 -0.198174 0.723041 -0.088016
14 C 3 Y -0.452525 -0.021155 0.537088 0.214692 -0.251262
15 C 3 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
16 C 4 S 0.011866 0.096610 -0.003922 -0.036784 0.007323
17 C 4 S -0.077548 -0.647810 0.031541 0.250063 -0.063827
18 C 4 X 0.156595 0.107766 0.198201 0.723035 -0.088011
19 C 4 Y 0.452535 -0.021159 -0.537083 0.214706 -0.251259
20 C 4 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
21 C 5 S 0.049104 -0.035527 0.002151 -0.087292 -0.035199
22 C 5 S -0.317732 0.247594 -0.021020 0.599978 0.232392
23 C 5 X -0.026118 -0.478208 -0.400256 0.394161 -0.185790
24 C 5 Y -0.324095 0.194405 -0.522173 -0.333332 0.366106
25 C 5 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
26 C 6 S 0.049107 0.035526 0.002154 0.087291 0.035200
27 C 6 S -0.317749 -0.247588 -0.021040 -0.599973 -0.232399
28 C 6 X 0.026108 -0.478213 0.400266 0.394151 -0.185790
29 C 6 Y 0.324091 0.194390 0.522166 -0.333356 0.366108
30 C 6 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
31 H 7 S -0.253182 -0.306798 0.448212 0.078134 -0.140932
32 H 8 S -0.253184 0.306796 0.448216 -0.078147 0.140931
33 H 9 S -0.056040 -0.210023 -0.519048 -0.261072 -0.002212
34 H 10 S -0.056026 0.210032 -0.519040 0.261089 0.002214
35 C 11 S -0.075235 0.026898 -0.051439 0.060526 0.023255
36 C 11 S 0.491483 -0.194445 0.351548 -0.415444 -0.178862
37 C 11 X -0.008628 0.042610 -0.154643 0.062739 0.480664
38 C 11 Y 0.153269 0.265971 -0.120159 -0.065043 -0.310279
39 C 11 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
40 C 12 S -0.075235 -0.026895 -0.051442 -0.060524 -0.023256
41 C 12 S 0.491486 0.194431 0.351568 0.415428 0.178863
42 C 12 X 0.008626 0.042607 0.154646 0.062728 0.480667
43 C 12 Y -0.153263 0.265975 0.120160 -0.065047 -0.310282
44 C 12 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
45 H 13 S -0.307687 -0.148662 -0.092282 0.237613 0.350549
46 H 14 S -0.307683 0.148671 -0.092290 -0.237607 -0.350552
47 C 15 S 0.019720 -0.008989 0.042675 -0.006862 -0.018501
48 C 15 S -0.122507 0.069549 -0.290152 0.042754 0.131318
49 C 15 X 0.124898 0.483482 -0.267182 0.107710 -0.236932
50 C 15 Y -0.342067 -0.023326 -0.082885 0.262024 0.528799
51 C 15 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.019719 0.008988 0.042676 0.006860 0.018501
53 C 16 S -0.122502 -0.069542 -0.290156 -0.042742 -0.131317
54 C 16 X -0.124884 0.483484 0.267192 0.107702 -0.236935
55 C 16 Y 0.342064 -0.023335 0.082895 0.262014 0.528804
56 C 16 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.230175 -0.100394 0.140002 0.204263 0.363200
58 H 18 S -0.230174 0.100397 0.139996 -0.204263 -0.363204
59 H 19 S 0.247793 0.355980 -0.064380 -0.004237 -0.338786
60 H 20 S 0.247779 -0.355986 -0.064384 0.004236 0.338789
56 57 58 59 60
0.6435 0.6865 0.7211 0.7828 0.7980
A A A A A
1 C 1 S -0.015100 -0.016604 -0.020054 -0.004991 0.044147
2 C 1 S 0.090612 0.105977 0.141424 0.033404 -0.328484
3 C 1 X 0.364724 0.381662 -0.136307 -0.050653 0.657712
4 C 1 Y -0.118687 0.132010 -0.454344 -0.702446 -0.162801
5 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
6 C 2 S -0.015101 -0.016604 0.020054 -0.004990 -0.044147
7 C 2 S 0.090616 0.105978 -0.141423 0.033395 0.328483
8 C 2 X -0.364725 -0.381665 -0.136302 0.050636 0.657708
9 C 2 Y 0.118686 -0.132010 -0.454346 0.702447 -0.162782
10 C 2 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
11 C 3 S -0.027258 0.019089 0.046099 0.007450 -0.051966
12 C 3 S 0.191184 -0.137617 -0.333518 -0.051834 0.376845
13 C 3 X -0.383400 0.392148 -0.128350 -0.534059 -0.241216
14 C 3 Y 0.254845 0.111268 -0.194600 -0.239441 0.568314
15 C 3 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
16 C 4 S -0.027258 0.019089 -0.046099 0.007449 0.051967
17 C 4 S 0.191183 -0.137613 0.333518 -0.051823 -0.376848
18 C 4 X 0.383402 -0.392143 -0.128350 0.534064 -0.241205
19 C 4 Y -0.254846 -0.111270 -0.194597 0.239426 0.568316
20 C 4 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
21 C 5 S 0.031817 -0.016583 0.020740 -0.007585 0.056755
22 C 5 S -0.218886 0.120172 -0.154840 0.051455 -0.413830
23 C 5 X -0.305162 0.449269 0.214108 -0.411034 -0.395895
24 C 5 Y 0.172792 0.021833 -0.046635 0.436003 -0.496516
25 C 5 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
26 C 6 S 0.031816 -0.016582 -0.020740 -0.007584 -0.056756
27 C 6 S -0.218884 0.120167 0.154839 0.051446 0.413837
28 C 6 X 0.305164 -0.449264 0.214108 0.411045 -0.395885
29 C 6 Y -0.172792 -0.021833 -0.046632 -0.435991 -0.496527
30 C 6 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
31 H 7 S 0.209840 0.041524 0.020831 -0.007357 0.269651
32 H 8 S 0.209842 0.041524 -0.020833 -0.007350 -0.269648
33 H 9 S 0.057132 0.196093 0.104478 0.039221 -0.277858
34 H 10 S 0.057130 0.196093 -0.104479 0.039213 0.277858
35 C 11 S 0.041102 -0.041860 0.061535 -0.027380 -0.012733
36 C 11 S -0.285291 0.328073 -0.466562 0.217570 0.078381
37 C 11 X -0.172635 -0.663082 0.464881 -0.319304 0.360529
38 C 11 Y 0.549259 -0.111135 0.608000 -0.429812 -0.021690
39 C 11 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
40 C 12 S 0.041102 -0.041861 -0.061535 -0.027380 0.012732
41 C 12 S -0.285290 0.328078 0.466561 0.217572 -0.078376
42 C 12 X 0.172634 0.663084 0.464876 0.319296 0.360540
43 C 12 Y -0.549255 0.111139 0.607999 0.429815 -0.021679
44 C 12 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
45 H 13 S -0.314998 -0.147300 -0.170959 0.157538 0.048112
46 H 14 S -0.314995 -0.147299 0.170960 0.157540 -0.048109
47 C 15 S -0.031329 0.049024 -0.071305 0.041667 -0.009601
48 C 15 S 0.227089 -0.366708 0.538028 -0.325708 0.081891
49 C 15 X 0.534267 -0.199577 0.540458 -0.319819 0.001876
50 C 15 Y -0.170081 -0.580366 0.394544 -0.255029 0.219077
51 C 15 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
52 C 16 S -0.031329 0.049025 0.071304 0.041667 0.009602
53 C 16 S 0.227087 -0.366711 -0.538026 -0.325708 -0.081900
54 C 16 X -0.534263 0.199582 0.540457 0.319820 0.001884
55 C 16 Y 0.170079 0.580368 0.394540 0.255024 0.219085
56 C 16 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
57 H 17 S -0.289382 -0.262893 0.010070 -0.032488 0.137208
58 H 18 S -0.289379 -0.262893 -0.010069 -0.032485 -0.137209
59 H 19 S 0.330704 0.115751 0.093269 -0.047884 -0.064757
60 H 20 S 0.330702 0.115749 -0.093270 -0.047886 0.064756
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 19.66 TOTAL CPU TIME= 19.7 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 24.9 SECONDS, CPU UTILIZATION IS 79.02%
---------------------------------------------------------------------
PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX
---------------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1400.6401992816
TWO ELECTRON ENERGY = 572.6525515804
NUCLEAR REPULSION ENERGY = 445.9370123699
------------------
TOTAL ENERGY = -382.0506353313
ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525515804
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4834881052
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699
------------------
TOTAL POTENTIAL ENERGY = -757.8939241549
TOTAL KINETIC ENERGY = 375.8432888236
VIRIAL RATIO (V/T) = 2.0165157838
MEMORY ASSIGNEMENT
I10, I20, I21, I30, I31, I40, I41, I60 =
****************************************************************
LAST = ********
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MEMORY ASSIGNMENT
I10, I30, I40, I50, I60, I70, I41, I51, I61, I71 =
********************************************************************************
LAST = ********
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.017113 0.980832 0.000734 0.001119 -0.000568
2 0.980944 1.017001 0.001089 0.000764 -0.000568
3 -0.000016 0.000027 0.000213 0.000505 0.372980
4 -0.000016 0.000027 0.000347 0.000371 0.415373
5 0.000013 0.000049 0.000228 0.000204 0.573025
6 0.000014 0.000047 0.000146 0.000286 0.640913
7 0.000002 0.000001 0.000000 0.000000 -0.000210
8 0.000002 0.000001 0.000000 -0.000000 -0.000234
9 0.000002 0.000001 -0.000000 0.000000 -0.000338
10 0.000002 0.000001 -0.000000 -0.000000 -0.000378
11 0.000950 0.001023 1.191783 0.808195 0.000003
12 0.000986 0.000987 0.808440 1.191539 0.000001
13 0.000001 0.000001 -0.000744 -0.000505 -0.000000
14 0.000001 0.000001 -0.000505 -0.000744 0.000000
15 0.000000 0.000000 -0.001036 -0.000702 0.000000
16 0.000000 0.000000 -0.000703 -0.001036 0.000000
17 -0.000000 -0.000000 0.000002 0.000001 0.000000
18 -0.000000 -0.000000 0.000001 0.000002 0.000000
19 0.000000 0.000000 0.000002 0.000001 0.000000
20 0.000000 0.000000 0.000001 0.000002 0.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000666 -0.000598 0.000725 0.000000 0.000001
2 0.000667 -0.000597 0.000725 0.000001 0.000000
3 0.392739 0.628066 0.606711 -0.000000 0.000001
4 0.350669 0.629235 0.605217 0.000000 0.000000
5 0.661934 0.372066 0.393731 0.000002 0.000000
6 0.593724 0.373086 0.393033 0.000000 0.000002
7 -0.000225 -0.000404 -0.000408 -0.000000 -0.000000
8 -0.000201 -0.000405 -0.000407 -0.000000 -0.000000
9 -0.000395 -0.000247 -0.000276 0.000000 0.000000
10 -0.000354 -0.000248 -0.000276 0.000000 0.000000
11 0.000386 0.000023 0.000611 -0.001561 -0.000179
12 0.000389 0.000023 0.000612 -0.000179 -0.001561
13 -0.000001 -0.000000 -0.000001 0.000001 0.000000
14 -0.000001 -0.000000 -0.000001 0.000000 0.000001
15 0.000001 0.000000 0.000002 1.798221 0.206019
16 0.000001 0.000000 0.000002 0.206019 1.798221
17 0.000000 0.000000 0.000000 -0.001124 -0.000129
18 0.000000 0.000000 0.000000 -0.000129 -0.001124
19 -0.000000 0.000000 -0.000000 -0.001124 -0.000129
20 -0.000000 0.000000 -0.000000 -0.000129 -0.001124
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.315971 0.271957 0.059984 0.096647 0.227818
2 0.315972 0.271957 0.059984 0.096647 0.227819
3 0.272678 0.065094 0.059039 0.415436 0.088739
4 0.272679 0.065094 0.059039 0.415435 0.088739
5 0.271917 0.072752 0.053520 0.358700 0.143899
6 0.271918 0.072752 0.053521 0.358697 0.143899
7 0.017545 0.005635 0.003369 0.062673 0.005939
8 0.017545 0.005635 0.003369 0.062673 0.005939
9 0.017762 0.007529 0.001467 0.052594 0.015972
10 0.017762 0.007529 0.001467 0.052594 0.015972
11 0.074747 0.326156 0.356217 0.005920 0.151283
12 0.074746 0.326156 0.356218 0.005920 0.151284
13 0.006052 0.034403 0.039802 0.000772 0.008214
14 0.006052 0.034403 0.039802 0.000772 0.008214
15 0.020403 0.183766 0.350751 0.005120 0.274987
16 0.020403 0.183766 0.350751 0.005121 0.274987
17 0.001936 0.018201 0.037258 0.001627 0.034578
18 0.001936 0.018201 0.037258 0.001627 0.034578
19 0.000989 0.014508 0.038592 0.000513 0.048571
20 0.000989 0.014508 0.038592 0.000513 0.048571
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.196370 0.225215 0.086820 0.130393 0.093374
2 0.196369 0.225215 0.086821 0.130392 0.093374
3 0.124765 0.281588 0.048568 0.170453 0.144518
4 0.124765 0.281589 0.048567 0.170454 0.144518
5 0.157724 0.226752 0.048308 0.232498 0.096959
6 0.157724 0.226753 0.048308 0.232499 0.096960
7 0.001904 0.125517 0.009541 0.040341 0.063412
8 0.001904 0.125518 0.009541 0.040342 0.063412
9 0.054304 0.030279 0.013088 0.111802 0.029796
10 0.054304 0.030279 0.013088 0.111802 0.029796
11 0.173091 0.039438 0.260496 0.084061 0.201998
12 0.173092 0.039438 0.260494 0.084062 0.201998
13 0.031020 0.005193 0.118359 0.048862 0.079259
14 0.031020 0.005193 0.118358 0.048862 0.079259
15 0.162262 0.043101 0.242094 0.110128 0.177556
16 0.162262 0.043101 0.242092 0.110129 0.177556
17 0.052516 0.002052 0.108275 0.034436 0.111585
18 0.052516 0.002052 0.108274 0.034437 0.111585
19 0.046043 0.020863 0.064454 0.037024 0.001542
20 0.046043 0.020863 0.064454 0.037025 0.001542
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.125199 0.115273 0.216648 0.009280 0.036251
2 0.125199 0.115274 0.216647 0.009280 0.036251
3 0.126207 0.213558 0.046120 0.030283 0.351438
4 0.126207 0.213558 0.046120 0.030283 0.351437
5 0.097437 0.183509 0.204791 0.069634 0.258783
6 0.097437 0.183511 0.204792 0.069632 0.258782
7 0.032700 0.153413 0.003885 0.000042 0.178570
8 0.032700 0.153411 0.003885 0.000042 0.178569
9 0.010769 0.158187 0.052942 0.037544 0.133041
10 0.010769 0.158188 0.052943 0.037543 0.133040
11 0.212366 0.053975 0.107416 0.220283 0.014454
12 0.212365 0.053975 0.107417 0.220284 0.014454
13 0.081535 0.002344 0.000445 0.063579 0.000689
14 0.081535 0.002344 0.000446 0.063579 0.000689
15 0.191794 0.080455 0.208573 0.363010 0.018507
16 0.191793 0.080453 0.208573 0.363013 0.018507
17 0.016951 0.005263 0.137751 0.001351 0.007655
18 0.016951 0.005263 0.137751 0.001351 0.007655
19 0.105044 0.034024 0.021426 0.204992 0.000615
20 0.105043 0.034023 0.021426 0.204995 0.000615
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.163524 0.031818 0.343522 0.170279 0.213619
2 0.163523 0.031820 0.343520 0.170281 0.213617
3 0.169464 0.096462 0.269216 0.015789 0.225719
4 0.169467 0.096460 0.269216 0.015789 0.225718
5 0.117858 0.063581 0.268048 0.055281 0.151164
6 0.117862 0.063576 0.268049 0.055281 0.151164
7 0.000104 0.062673 0.000000 0.005028 0.000872
8 0.000104 0.062674 0.000000 0.005028 0.000872
9 0.005902 0.000193 0.000000 0.006651 0.131555
10 0.005902 0.000193 0.000000 0.006651 0.131555
11 0.203243 0.148350 0.093056 0.199646 0.164172
12 0.203234 0.148357 0.093056 0.199645 0.164174
13 0.056122 0.102853 0.000000 0.159122 0.010069
14 0.056119 0.102857 0.000000 0.159122 0.010069
15 0.208914 0.257354 0.026159 0.158328 0.054621
16 0.208910 0.257357 0.026159 0.158328 0.054622
17 0.007650 0.185809 0.000000 0.124758 0.006151
18 0.007648 0.185811 0.000000 0.124758 0.006152
19 0.067224 0.050902 0.000000 0.105118 0.042057
20 0.067226 0.050899 0.000000 0.105117 0.042058
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.224496 0.325262 0.000636 0.000076 0.323887
2 0.224497 0.325262 0.000636 0.000076 0.323887
3 0.128066 0.046455 0.078153 0.506336 0.101213
4 0.128066 0.046455 0.078154 0.506335 0.101213
5 0.209686 0.046847 0.076018 0.493373 0.116668
6 0.209686 0.046847 0.076018 0.493371 0.116667
7 0.150252 0.000000 0.000000 0.000000 0.000000
8 0.150253 0.000000 0.000000 0.000000 0.000000
9 0.050714 0.000000 0.000000 0.000000 0.000000
10 0.050714 0.000000 0.000000 0.000000 0.000000
11 0.079748 0.382010 0.415460 0.000000 0.107398
12 0.079748 0.382008 0.415460 0.000000 0.107399
13 0.076015 0.000000 0.000000 0.000000 0.000000
14 0.076014 0.000000 0.000000 0.000000 0.000000
15 0.033939 0.199427 0.429733 0.000217 0.350833
16 0.033939 0.199426 0.429734 0.000217 0.350834
17 0.029478 0.000000 0.000000 0.000000 0.000000
18 0.029478 0.000000 0.000000 0.000000 0.000000
19 0.017605 0.000000 0.000000 0.000000 0.000000
20 0.017605 0.000000 0.000000 0.000000 0.000000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 C 1 S 2.066113
2 C 1 S -0.051234 0.842188
3 C 1 X -0.000000 0.000000 0.596496
4 C 1 Y -0.000000 0.000000 0.000000 0.603805
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.772609
6 C 2 S -0.000000 0.000004 0.000010 0.000000 0.000000
7 C 2 S 0.000004 -0.001123 -0.001642 -0.000049 0.000000
8 C 2 X 0.000010 -0.001642 -0.002094 -0.000164 0.000000
9 C 2 Y 0.000000 -0.000049 -0.000164 -0.000367 0.000000
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.002623
11 C 3 S 0.000000 -0.002312 -0.002783 -0.003911 0.000000
12 C 3 S -0.002321 0.032182 0.045736 0.064903 0.000000
13 C 3 X -0.002792 0.044912 0.003641 0.064649 0.000000
14 C 3 Y -0.003834 0.064550 0.062498 0.027341 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.096506
16 C 4 S -0.000000 0.000023 0.000043 0.000036 0.000000
17 C 4 S 0.000022 -0.001938 -0.003900 -0.002666 0.000000
18 C 4 X 0.000058 -0.004498 -0.003348 -0.003926 0.000000
19 C 4 Y 0.000032 -0.003065 -0.001140 -0.001494 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.001311
21 C 5 S -0.000000 0.000022 0.000068 0.000012 0.000000
22 C 5 S 0.000022 -0.001871 -0.005856 -0.000796 0.000000
23 C 5 X 0.000079 -0.006417 -0.007908 -0.002097 0.000000
24 C 5 Y 0.000008 -0.000953 -0.000312 0.000179 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -0.001359
26 C 6 S 0.000000 -0.002321 -0.000828 -0.005814 0.000000
27 C 6 S -0.002342 0.032399 0.013193 0.095881 0.000000
28 C 6 X -0.000904 0.014294 -0.004576 0.030175 0.000000
29 C 6 Y -0.005751 0.095271 0.028209 0.104487 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.096771
31 H 7 S 0.000136 -0.009339 -0.001039 -0.014916 0.000000
32 H 8 S -0.000001 0.000417 0.000239 0.000676 0.000000
33 H 9 S -0.000001 0.000414 0.000557 0.000360 0.000000
34 H 10 S 0.000134 -0.009138 -0.000089 -0.015700 0.000000
35 C 11 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
36 C 11 S 0.000000 -0.000001 -0.000000 -0.000000 0.000000
37 C 11 X -0.000000 0.000005 0.000009 0.000001 0.000000
38 C 11 Y -0.000000 0.000001 0.000001 -0.000000 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000001
40 C 12 S 0.000000 -0.001757 -0.005026 -0.000190 0.000000
41 C 12 S -0.001763 0.031849 0.099295 0.003425 0.000000
42 C 12 X -0.004984 0.098309 0.134506 0.007883 0.000000
43 C 12 Y -0.000263 0.006274 0.011564 -0.001455 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.034149
45 H 13 S 0.000000 -0.000000 -0.000001 0.000000 0.000000
46 H 14 S 0.000140 -0.010400 -0.010477 -0.005149 0.000000
47 C 15 S -0.000000 0.000000 0.000000 0.000000 0.000000
48 C 15 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
49 C 15 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
50 C 15 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.000000 0.000018 0.000060 0.000004 0.000000
53 C 16 S 0.000015 -0.001726 -0.004830 -0.000503 0.000000
54 C 16 X 0.000061 -0.006172 -0.008638 -0.000157 0.000000
55 C 16 Y 0.000001 0.000058 -0.000746 0.000133 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.001361
57 H 17 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
58 H 18 S 0.000011 -0.001504 -0.002113 0.000052 0.000000
59 H 19 S -0.000000 0.000000 0.000000 -0.000000 0.000000
60 H 20 S -0.000001 0.000432 0.000890 -0.000006 0.000000
6 7 8 9 10
6 C 2 S 2.066113
7 C 2 S -0.051234 0.842191
8 C 2 X -0.000000 -0.000000 0.596498
9 C 2 Y -0.000000 0.000000 0.000000 0.603805
10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.772608
11 C 3 S -0.000000 0.000023 0.000043 0.000036 0.000000
12 C 3 S 0.000022 -0.001939 -0.003900 -0.002666 0.000000
13 C 3 X 0.000058 -0.004498 -0.003348 -0.003926 0.000000
14 C 3 Y 0.000032 -0.003065 -0.001140 -0.001494 0.000000
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 -0.001311
16 C 4 S 0.000000 -0.002312 -0.002783 -0.003911 0.000000
17 C 4 S -0.002321 0.032182 0.045736 0.064903 0.000000
18 C 4 X -0.002792 0.044912 0.003641 0.064649 0.000000
19 C 4 Y -0.003834 0.064550 0.062498 0.027341 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.096506
21 C 5 S 0.000000 -0.002321 -0.000828 -0.005814 0.000000
22 C 5 S -0.002342 0.032399 0.013193 0.095881 0.000000
23 C 5 X -0.000904 0.014294 -0.004576 0.030175 0.000000
24 C 5 Y -0.005751 0.095271 0.028209 0.104487 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.096771
26 C 6 S -0.000000 0.000022 0.000068 0.000012 0.000000
27 C 6 S 0.000022 -0.001871 -0.005856 -0.000796 0.000000
28 C 6 X 0.000079 -0.006417 -0.007908 -0.002097 0.000000
29 C 6 Y 0.000008 -0.000953 -0.000312 0.000179 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.001359
31 H 7 S -0.000001 0.000417 0.000239 0.000676 0.000000
32 H 8 S 0.000136 -0.009339 -0.001039 -0.014916 0.000000
33 H 9 S 0.000134 -0.009138 -0.000089 -0.015700 0.000000
34 H 10 S -0.000001 0.000414 0.000557 0.000360 0.000000
35 C 11 S 0.000000 -0.001757 -0.005026 -0.000190 0.000000
36 C 11 S -0.001763 0.031849 0.099295 0.003425 0.000000
37 C 11 X -0.004984 0.098309 0.134506 0.007883 0.000000
38 C 11 Y -0.000263 0.006274 0.011564 -0.001455 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.034149
40 C 12 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
41 C 12 S 0.000000 -0.000001 -0.000000 -0.000000 0.000000
42 C 12 X -0.000000 0.000005 0.000009 0.000001 0.000000
43 C 12 Y -0.000000 0.000001 0.000001 -0.000000 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000001
45 H 13 S 0.000140 -0.010400 -0.010477 -0.005149 0.000000
46 H 14 S 0.000000 -0.000000 -0.000001 0.000000 0.000000
47 C 15 S -0.000000 0.000018 0.000060 0.000004 0.000000
48 C 15 S 0.000015 -0.001726 -0.004830 -0.000503 0.000000
49 C 15 X 0.000061 -0.006172 -0.008638 -0.000157 0.000000
50 C 15 Y 0.000001 0.000058 -0.000746 0.000133 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.001361
52 C 16 S -0.000000 0.000000 0.000000 0.000000 0.000000
53 C 16 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
54 C 16 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
55 C 16 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000011 -0.001504 -0.002113 0.000052 0.000000
58 H 18 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
59 H 19 S -0.000001 0.000432 0.000890 -0.000006 0.000000
60 H 20 S -0.000000 0.000000 0.000000 -0.000000 0.000000
11 12 13 14 15
11 C 3 S 2.066907
12 C 3 S -0.051049 0.832140
13 C 3 X -0.000000 0.000000 0.602847
14 C 3 Y -0.000000 -0.000000 -0.000000 0.615655
15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.798888
16 C 4 S -0.000000 0.000006 0.000001 0.000011 0.000000
17 C 4 S 0.000006 -0.001250 -0.000201 -0.001639 0.000000
18 C 4 X 0.000001 -0.000201 -0.000045 -0.000702 0.000000
19 C 4 Y 0.000011 -0.001639 -0.000702 -0.001469 0.000000
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.003055
21 C 5 S 0.000000 -0.002484 -0.006959 -0.000219 0.000000
22 C 5 S -0.002487 0.032303 0.110284 0.004017 0.000000
23 C 5 X -0.006964 0.110866 0.140881 0.006759 0.000000
24 C 5 Y -0.000164 0.002058 0.006836 0.001560 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.112532
26 C 6 S -0.000000 0.000030 0.000005 0.000089 0.000000
27 C 6 S 0.000030 -0.002922 -0.000289 -0.007589 0.000000
28 C 6 X 0.000001 -0.000162 0.000248 0.000279 0.000000
29 C 6 Y 0.000095 -0.007937 -0.000955 -0.010202 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.001215
31 H 7 S -0.006951 0.139942 0.030231 0.224698 0.000000
32 H 8 S -0.000000 0.000014 0.000006 0.000017 0.000000
33 H 9 S 0.000148 -0.009832 -0.014029 -0.001336 0.000000
34 H 10 S -0.000002 0.000423 0.000190 0.000735 0.000000
35 C 11 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
36 C 11 S -0.000000 0.000056 0.000154 0.000020 0.000000
37 C 11 X -0.000000 0.000132 0.000281 0.000034 0.000000
38 C 11 Y -0.000000 0.000033 0.000060 0.000001 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000023
40 C 12 S -0.000000 0.000027 0.000068 0.000004 0.000000
41 C 12 S 0.000029 -0.003769 -0.007139 -0.000345 0.000000
42 C 12 X 0.000063 -0.005944 -0.007520 -0.001890 0.000000
43 C 12 Y 0.000009 -0.001035 -0.000452 -0.000111 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000833
45 H 13 S 0.000000 -0.000005 -0.000009 -0.000002 0.000000
46 H 14 S 0.000018 -0.001922 -0.002136 0.000106 0.000000
47 C 15 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
48 C 15 S -0.000000 0.000002 0.000005 0.000000 0.000000
49 C 15 X -0.000000 0.000001 0.000002 0.000001 0.000000
50 C 15 Y -0.000000 0.000001 0.000003 0.000000 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000001
52 C 16 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
53 C 16 S -0.000000 0.000074 0.000136 0.000038 0.000000
54 C 16 X -0.000000 0.000144 0.000172 0.000081 0.000000
55 C 16 Y -0.000000 0.000053 0.000088 0.000014 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000118
57 H 17 S 0.000000 -0.000001 -0.000010 -0.000000 0.000000
58 H 18 S -0.000000 -0.000002 0.000004 0.000010 0.000000
59 H 19 S -0.000000 0.000000 0.000000 -0.000000 0.000000
60 H 20 S 0.000000 -0.000004 -0.000008 -0.000003 0.000000
16 17 18 19 20
16 C 4 S 2.066907
17 C 4 S -0.051049 0.832140
18 C 4 X 0.000000 -0.000000 0.602847
19 C 4 Y -0.000000 0.000000 -0.000000 0.615655
20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.798889
21 C 5 S -0.000000 0.000030 0.000005 0.000089 0.000000
22 C 5 S 0.000030 -0.002922 -0.000289 -0.007589 0.000000
23 C 5 X 0.000001 -0.000162 0.000248 0.000279 0.000000
24 C 5 Y 0.000095 -0.007937 -0.000955 -0.010202 0.000000
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 -0.001215
26 C 6 S 0.000000 -0.002484 -0.006959 -0.000219 0.000000
27 C 6 S -0.002487 0.032303 0.110284 0.004017 0.000000
28 C 6 X -0.006964 0.110866 0.140881 0.006759 0.000000
29 C 6 Y -0.000164 0.002058 0.006836 0.001560 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.112532
31 H 7 S -0.000000 0.000014 0.000006 0.000017 0.000000
32 H 8 S -0.006951 0.139942 0.030231 0.224698 0.000000
33 H 9 S -0.000002 0.000423 0.000190 0.000735 0.000000
34 H 10 S 0.000148 -0.009832 -0.014029 -0.001336 0.000000
35 C 11 S -0.000000 0.000027 0.000068 0.000004 0.000000
36 C 11 S 0.000029 -0.003769 -0.007139 -0.000345 0.000000
37 C 11 X 0.000063 -0.005944 -0.007520 -0.001890 0.000000
38 C 11 Y 0.000009 -0.001035 -0.000452 -0.000111 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000833
40 C 12 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
41 C 12 S -0.000000 0.000056 0.000154 0.000020 0.000000
42 C 12 X -0.000000 0.000132 0.000281 0.000034 0.000000
43 C 12 Y -0.000000 0.000033 0.000060 0.000001 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000023
45 H 13 S 0.000018 -0.001922 -0.002136 0.000106 0.000000
46 H 14 S 0.000000 -0.000005 -0.000009 -0.000002 0.000000
47 C 15 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
48 C 15 S -0.000000 0.000074 0.000136 0.000038 0.000000
49 C 15 X -0.000000 0.000144 0.000172 0.000081 0.000000
50 C 15 Y -0.000000 0.000053 0.000088 0.000014 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000118
52 C 16 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
53 C 16 S -0.000000 0.000002 0.000005 0.000000 0.000000
54 C 16 X -0.000000 0.000001 0.000002 0.000001 0.000000
55 C 16 Y -0.000000 0.000001 0.000003 0.000000 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000001
57 H 17 S -0.000000 -0.000002 0.000004 0.000010 0.000000
58 H 18 S 0.000000 -0.000001 -0.000010 -0.000000 0.000000
59 H 19 S 0.000000 -0.000004 -0.000008 -0.000003 0.000000
60 H 20 S -0.000000 0.000000 0.000000 -0.000000 0.000000
21 22 23 24 25
21 C 5 S 2.066606
22 C 5 S -0.050700 0.826481
23 C 5 X 0.000000 -0.000000 0.607425
24 C 5 Y 0.000000 -0.000000 0.000000 0.612617
25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.799086
26 C 6 S -0.000000 0.000005 0.000005 0.000007 0.000000
27 C 6 S 0.000005 -0.001189 -0.000672 -0.001081 0.000000
28 C 6 X 0.000005 -0.000673 0.000243 -0.001480 0.000000
29 C 6 Y 0.000007 -0.001081 -0.001480 -0.000087 0.000000
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.003064
31 H 7 S 0.000149 -0.009946 -0.009995 -0.005383 0.000000
32 H 8 S -0.000002 0.000416 -0.000002 0.000919 0.000000
33 H 9 S -0.006987 0.139849 0.101183 0.153955 0.000000
34 H 10 S -0.000000 0.000013 0.000013 0.000007 0.000000
35 C 11 S -0.000000 0.000018 0.000036 0.000022 0.000000
36 C 11 S 0.000018 -0.002280 -0.003868 -0.001962 0.000000
37 C 11 X 0.000036 -0.003457 -0.003020 -0.003589 0.000000
38 C 11 Y 0.000024 -0.002590 -0.001493 -0.001160 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000841
40 C 12 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
41 C 12 S -0.000000 0.000074 0.000218 -0.000004 0.000000
42 C 12 X -0.000000 0.000170 0.000394 -0.000009 0.000000
43 C 12 Y -0.000000 0.000002 -0.000003 0.000002 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000020
45 H 13 S -0.000001 0.000341 0.000206 0.000533 0.000000
46 H 14 S -0.000000 0.000008 0.000015 -0.000002 0.000000
47 C 15 S -0.000000 0.000001 0.000003 0.000000 0.000000
48 C 15 S 0.000001 -0.000454 -0.000767 -0.000020 0.000000
49 C 15 X 0.000003 -0.000658 -0.000720 -0.000079 0.000000
50 C 15 Y 0.000000 -0.000081 -0.000216 -0.000106 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 -0.000936
52 C 16 S -0.000000 0.000000 0.000000 -0.000000 0.000000
53 C 16 S 0.000000 -0.000000 -0.000001 0.000000 0.000000
54 C 16 X 0.000000 -0.000001 -0.000003 0.000000 0.000000
55 C 16 Y 0.000000 -0.000000 -0.000001 0.000000 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000003 -0.000284 -0.000174 -0.000152 0.000000
58 H 18 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
59 H 19 S -0.000000 0.000009 0.000018 -0.000008 0.000000
60 H 20 S -0.000000 0.000000 0.000000 -0.000000 0.000000
26 27 28 29 30
26 C 6 S 2.066606
27 C 6 S -0.050700 0.826482
28 C 6 X -0.000000 0.000000 0.607425
29 C 6 Y 0.000000 0.000000 0.000000 0.612618
30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.799085
31 H 7 S -0.000002 0.000416 -0.000002 0.000919 0.000000
32 H 8 S 0.000149 -0.009946 -0.009995 -0.005384 0.000000
33 H 9 S -0.000000 0.000013 0.000013 0.000007 0.000000
34 H 10 S -0.006987 0.139848 0.101183 0.153955 0.000000
35 C 11 S 0.000000 -0.000000 -0.000000 0.000000 0.000000
36 C 11 S -0.000000 0.000074 0.000218 -0.000004 0.000000
37 C 11 X -0.000000 0.000170 0.000394 -0.000009 0.000000
38 C 11 Y -0.000000 0.000002 -0.000003 0.000002 0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 -0.000020
40 C 12 S -0.000000 0.000018 0.000036 0.000022 0.000000
41 C 12 S 0.000018 -0.002280 -0.003868 -0.001962 0.000000
42 C 12 X 0.000036 -0.003457 -0.003020 -0.003589 0.000000
43 C 12 Y 0.000024 -0.002590 -0.001493 -0.001160 0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 -0.000841
45 H 13 S -0.000000 0.000008 0.000015 -0.000002 0.000000
46 H 14 S -0.000001 0.000341 0.000206 0.000533 0.000000
47 C 15 S -0.000000 0.000000 0.000000 -0.000000 0.000000
48 C 15 S 0.000000 -0.000000 -0.000001 0.000000 0.000000
49 C 15 X 0.000000 -0.000001 -0.000003 0.000000 0.000000
50 C 15 Y 0.000000 -0.000000 -0.000001 0.000000 0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.000000 0.000001 0.000003 0.000000 0.000000
53 C 16 S 0.000001 -0.000454 -0.000767 -0.000020 0.000000
54 C 16 X 0.000003 -0.000658 -0.000720 -0.000079 0.000000
55 C 16 Y 0.000000 -0.000081 -0.000216 -0.000106 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 -0.000936
57 H 17 S 0.000000 -0.000000 -0.000000 -0.000000 0.000000
58 H 18 S 0.000003 -0.000284 -0.000174 -0.000152 0.000000
59 H 19 S -0.000000 0.000000 0.000000 -0.000000 0.000000
60 H 20 S -0.000000 0.000009 0.000018 -0.000008 0.000000
31 32 33 34 35
31 H 7 S 0.588528
32 H 8 S 0.000002 0.588528
33 H 9 S -0.003766 -0.000034 0.586943
34 H 10 S -0.000034 -0.003766 0.000002 0.586943
35 C 11 S 0.000000 0.000017 0.000010 0.000000 2.067144
36 C 11 S -0.000004 -0.001860 -0.001243 -0.000005 -0.051121
37 C 11 X -0.000008 -0.001803 -0.000962 -0.000011 0.000000
38 C 11 Y -0.000002 -0.000236 -0.000904 0.000001 -0.000000
39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 12 S 0.000017 0.000000 0.000000 0.000010 0.000000
41 C 12 S -0.001860 -0.000004 -0.000005 -0.001243 -0.000000
42 C 12 X -0.001803 -0.000008 -0.000011 -0.000962 -0.000000
43 C 12 Y -0.000236 -0.000002 0.000001 -0.000904 -0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.000000 0.001019 0.000019 -0.000002 -0.006757
46 H 14 S 0.001019 0.000000 -0.000002 0.000019 0.000000
47 C 15 S 0.000000 -0.000000 0.000004 -0.000000 0.000000
48 C 15 S -0.000000 0.000009 -0.000411 0.000000 -0.003175
49 C 15 X -0.000000 0.000018 0.000336 0.000000 -0.004966
50 C 15 Y 0.000000 0.000002 -0.000574 0.000000 -0.003773
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S -0.000000 0.000000 -0.000000 0.000004 0.000000
53 C 16 S 0.000009 -0.000000 0.000000 -0.000411 -0.000000
54 C 16 X 0.000018 -0.000000 0.000000 0.000336 0.000000
55 C 16 Y 0.000002 0.000000 0.000000 -0.000574 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000002 0.000001 0.000588 0.000000 0.000137
58 H 18 S 0.000001 0.000002 0.000000 0.000588 0.000000
59 H 19 S -0.000000 -0.000002 -0.000017 -0.000000 0.000167
60 H 20 S -0.000002 -0.000000 -0.000000 -0.000017 -0.000000
36 37 38 39 40
36 C 11 S 0.832137
37 C 11 X 0.000000 0.590867
38 C 11 Y 0.000000 0.000000 0.624183
39 C 11 Z 0.000000 0.000000 0.000000 0.786485
40 C 12 S -0.000000 -0.000000 -0.000000 0.000000 2.067144
41 C 12 S 0.000000 0.000000 0.000000 0.000000 -0.051121
42 C 12 X 0.000000 0.000000 -0.000000 0.000000 0.000000
43 C 12 Y 0.000000 -0.000000 0.000000 0.000000 -0.000000
44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
45 H 13 S 0.134816 0.013413 0.244624 0.000000 0.000000
46 H 14 S -0.000000 -0.000000 0.000000 0.000000 -0.006757
47 C 15 S -0.003173 -0.004625 -0.004126 0.000000 0.000000
48 C 15 S 0.036213 0.060462 0.059142 0.000000 -0.000000
49 C 15 X 0.069758 0.016980 0.068759 0.000000 0.000000
50 C 15 Y 0.050969 0.065429 0.003161 0.000000 -0.000000
51 C 15 Z 0.000000 0.000000 0.000000 0.179006 0.000000
52 C 16 S -0.000000 -0.000000 0.000000 0.000000 0.000000
53 C 16 S 0.000000 0.000000 -0.000000 0.000000 -0.003175
54 C 16 X -0.000000 -0.000000 -0.000000 0.000000 -0.004966
55 C 16 Y 0.000000 0.000000 -0.000000 0.000000 -0.003773
56 C 16 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
57 H 17 S -0.007780 -0.001874 -0.014433 0.000000 0.000000
58 H 18 S -0.000000 0.000000 -0.000000 0.000000 0.000137
59 H 19 S -0.009723 -0.013614 -0.000816 0.000000 -0.000000
60 H 20 S 0.000000 -0.000000 -0.000000 0.000000 0.000167
41 42 43 44 45
41 C 12 S 0.832137
42 C 12 X 0.000000 0.590867
43 C 12 Y -0.000000 0.000000 0.624183
44 C 12 Z 0.000000 0.000000 0.000000 0.786485
45 H 13 S -0.000000 -0.000000 0.000000 0.000000 0.595914
46 H 14 S 0.134816 0.013413 0.244624 0.000000 0.000000
47 C 15 S -0.000000 -0.000000 0.000000 0.000000 0.000182
48 C 15 S 0.000000 0.000000 -0.000000 0.000000 -0.011026
49 C 15 X -0.000000 -0.000000 -0.000000 0.000000 -0.001778
50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 -0.015181
51 C 15 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
52 C 16 S -0.003173 -0.004625 -0.004126 0.000000 -0.000000
53 C 16 S 0.036213 0.060462 0.059142 0.000000 0.000000
54 C 16 X 0.069758 0.016980 0.068759 0.000000 0.000000
55 C 16 Y 0.050969 0.065429 0.003161 0.000000 0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.179006 0.000000
57 H 17 S -0.000000 0.000000 -0.000000 0.000000 0.002055
58 H 18 S -0.007780 -0.001874 -0.014433 0.000000 -0.000000
59 H 19 S 0.000000 -0.000000 -0.000000 0.000000 -0.005100
60 H 20 S -0.009723 -0.013614 -0.000816 0.000000 -0.000000
46 47 48 49 50
46 H 14 S 0.595914
47 C 15 S -0.000000 2.067113
48 C 15 S 0.000000 -0.050594 0.819310
49 C 15 X 0.000000 -0.000000 -0.000000 0.614679
50 C 15 Y 0.000000 0.000000 -0.000000 0.000000 0.620186
51 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 16 S 0.000182 -0.000000 0.000000 0.000000 -0.000000
53 C 16 S -0.011026 0.000000 -0.000000 -0.000000 0.000000
54 C 16 X -0.001778 0.000000 -0.000000 -0.000000 0.000000
55 C 16 Y -0.015181 -0.000000 0.000000 0.000000 -0.000000
56 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S -0.000000 -0.006918 0.136250 0.008075 0.248509
58 H 18 S 0.002055 0.000000 -0.000000 0.000000 0.000000
59 H 19 S -0.000000 -0.006981 0.139818 0.231973 0.023436
60 H 20 S -0.005100 -0.000000 0.000000 0.000000 -0.000000
51 52 53 54 55
51 C 15 Z 0.829778
52 C 16 S 0.000000 2.067113
53 C 16 S 0.000000 -0.050594 0.819310
54 C 16 X 0.000000 -0.000000 -0.000000 0.614679
55 C 16 Y 0.000000 -0.000000 0.000000 -0.000000 0.620186
56 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000
57 H 17 S 0.000000 0.000000 -0.000000 0.000000 0.000000
58 H 18 S 0.000000 -0.006918 0.136250 0.008075 0.248509
59 H 19 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
60 H 20 S 0.000000 -0.006981 0.139818 0.231973 0.023436
56 57 58 59 60
56 C 16 Z 0.829778
57 H 17 S 0.000000 0.587244
58 H 18 S 0.000000 -0.000000 0.587245
59 H 19 S 0.000000 -0.023666 0.000000 0.584064
60 H 20 S 0.000000 0.000000 -0.023666 -0.000000 0.584064
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99065 1.98480
2 C 1 S 1.14616 1.04751
3 C 1 X 0.92951 0.97549
4 C 1 Y 0.94464 0.99596
5 C 1 Z 0.99338 0.99247
6 C 2 S 1.99065 1.98480
7 C 2 S 1.14616 1.04751
8 C 2 X 0.92951 0.97549
9 C 2 Y 0.94464 0.99596
10 C 2 Z 0.99338 0.99247
11 C 3 S 1.99080 1.98530
12 C 3 S 1.16016 1.04650
13 C 3 X 0.95074 1.00346
14 C 3 Y 0.97351 1.00689
15 C 3 Z 1.00137 1.00168
16 C 4 S 1.99080 1.98530
17 C 4 S 1.16016 1.04650
18 C 4 X 0.95074 1.00346
19 C 4 Y 0.97351 1.00689
20 C 4 Z 1.00137 1.00168
21 C 5 S 1.99077 1.98525
22 C 5 S 1.15797 1.04421
23 C 5 X 0.96190 1.00752
24 C 5 Y 0.96537 1.00576
25 C 5 Z 1.00095 1.00136
26 C 6 S 1.99077 1.98525
27 C 6 S 1.15797 1.04421
28 C 6 X 0.96190 1.00752
29 C 6 Y 0.96537 1.00576
30 C 6 Z 1.00095 1.00136
31 H 7 S 0.92217 0.95790
32 H 8 S 0.92217 0.95790
33 H 9 S 0.92084 0.95636
34 H 10 S 0.92084 0.95636
35 C 11 S 1.99088 1.98539
36 C 11 S 1.16299 1.04816
37 C 11 X 0.93566 0.98650
38 C 11 Y 0.98876 1.02154
39 C 11 Z 0.99792 0.99730
40 C 12 S 1.99088 1.98539
41 C 12 S 1.16299 1.04816
42 C 12 X 0.93566 0.98650
43 C 12 Y 0.98876 1.02154
44 C 12 Z 0.99792 0.99730
45 H 13 S 0.92346 0.95907
46 H 14 S 0.92346 0.95907
47 C 15 S 1.99097 1.98568
48 C 15 S 1.17796 1.04745
49 C 15 X 0.98787 1.02542
50 C 15 Y 0.99136 1.02578
51 C 15 Z 1.00637 1.00718
52 C 16 S 1.99097 1.98568
53 C 16 S 1.17796 1.04745
54 C 16 X 0.98787 1.02542
55 C 16 Y 0.99136 1.02578
56 C 16 Z 1.00637 1.00718
57 H 17 S 0.92403 0.95707
58 H 18 S 0.92403 0.95707
59 H 19 S 0.92086 0.95507
60 H 20 S 0.92086 0.95507
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7787425
2 -0.0098864 4.7787459
3 0.4889647 -0.0270725 4.8143394
4 -0.0270723 0.4889646 -0.0108679 4.8143385
5 -0.0271786 0.4881441 0.5088190 -0.0304961 4.8108150
6 0.4881441 -0.0271785 -0.0304959 0.5088189 -0.0105272
7 -0.0251579 0.0013313 0.3879204 0.0000372 -0.0251751
8 0.0013313 -0.0251579 0.0000372 0.3879204 0.0013319
9 0.0013298 -0.0247940 -0.0250499 0.0013459 0.3879991
10 -0.0247940 0.0013298 0.0013459 -0.0250498 0.0000328
11 0.0000161 0.4118145 0.0007473 -0.0288367 -0.0241071
12 0.4118146 0.0000161 -0.0288368 0.0007473 0.0008236
13 -0.0000007 -0.0258867 -0.0000168 -0.0039338 0.0010790
14 -0.0258866 -0.0000007 -0.0039338 -0.0000168 0.0000218
15 0.0000001 -0.0237839 0.0000151 0.0006811 -0.0040280
16 -0.0237839 0.0000001 0.0006811 0.0000151 -0.0000068
17 -0.0000003 -0.0035549 -0.0000120 0.0000126 -0.0006070
18 -0.0035549 -0.0000003 0.0000126 -0.0000120 -0.0000004
19 0.0000000 0.0013152 0.0000001 -0.0000156 0.0000186
20 0.0013152 0.0000000 -0.0000156 0.0000001 0.0000001
6 7 8 9 10
6 4.8108157
7 0.0013319 0.5885282
8 -0.0251751 0.0000019 0.5885281
9 0.0000328 -0.0037656 -0.0000339 0.5869432
10 0.3879991 -0.0000339 -0.0037656 0.0000019 0.5869432
11 0.0008236 -0.0000142 -0.0038827 -0.0031001 -0.0000152
12 -0.0241071 -0.0038827 -0.0000142 -0.0000152 -0.0031001
13 0.0000218 0.0000004 0.0010188 0.0000194 -0.0000016
14 0.0010790 0.0010188 0.0000004 -0.0000016 0.0000194
15 -0.0000068 0.0000001 0.0000293 -0.0006459 0.0000001
16 -0.0040280 0.0000293 0.0000001 0.0000001 -0.0006459
17 -0.0000004 0.0000023 0.0000008 0.0005878 0.0000000
18 -0.0006070 0.0000008 0.0000023 0.0000000 0.0005878
19 0.0000001 -0.0000000 -0.0000022 -0.0000172 -0.0000000
20 0.0000186 -0.0000022 -0.0000000 -0.0000000 -0.0000172
11 12 13 14 15
11 4.7985735
12 0.0000001 4.7985741
13 0.3860963 -0.0000000 0.5959141
14 -0.0000000 0.3860962 0.0000000 0.5959142
15 0.5860393 -0.0000000 -0.0278031 0.0000000 4.8498771
16 -0.0000000 0.5860393 0.0000000 -0.0278031 -0.0000000
17 -0.0239502 0.0000000 0.0020553 -0.0000000 0.3859175
18 0.0000000 -0.0239502 -0.0000000 0.0020553 0.0000000
19 -0.0239861 -0.0000000 -0.0051003 -0.0000000 0.3882466
20 -0.0000000 -0.0239861 -0.0000000 -0.0051003 0.0000000
16 17 18 19 20
16 4.8498772
17 0.0000000 0.5872445
18 0.3859175 -0.0000000 0.5872446
19 0.0000000 -0.0236656 0.0000000 0.5840637
20 0.3882466 0.0000000 -0.0236656 -0.0000000 0.5840638
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. LOW.POP.
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.004343 5.996224
1 C 6.004343 -0.004343 5.996224 0.003776
2 C 6.004346 5.996226
2 C 6.004346 -0.004346 5.996226 0.003774
3 C 6.076582 6.043828
3 C 6.076582 -0.076582 6.043828 -0.043828
4 C 6.076581 6.043827
4 C 6.076581 -0.076581 6.043827 -0.043827
5 C 6.076959 6.044095
5 C 6.076959 -0.076959 6.044095 -0.044095
6 C 6.076960 6.044095
6 C 6.076960 -0.076960 6.044095 -0.044095
7 H 0.922171 0.957899
7 H 0.922171 0.077829 0.957899 0.042101
8 H 0.922171 0.957899
8 H 0.922171 0.077829 0.957899 0.042101
9 H 0.920837 0.956362
9 H 0.920837 0.079163 0.956362 0.043638
10 H 0.920837 0.956362
10 H 0.920837 0.079163 0.956362 0.043638
11 C 6.076218 6.038887
11 C 6.076218 -0.076218 6.038887 -0.038887
12 C 6.076219 6.038887
12 C 6.076219 -0.076219 6.038887 -0.038887
13 H 0.923462 0.959068
13 H 0.923462 0.076538 0.959068 0.040932
14 H 0.923462 0.959068
14 H 0.923462 0.076538 0.959068 0.040932
15 C 6.154539 6.091500
15 C 6.154539 -0.154539 6.091500 -0.091500
16 C 6.154539 6.091501
16 C 6.154539 -0.154539 6.091501 -0.091501
17 H 0.924031 0.957067
17 H 0.924031 0.075969 0.957067 0.042933
18 H 0.924031 0.957067
18 H 0.924031 0.075969 0.957067 0.042933
19 H 0.920857 0.955069
19 H 0.920857 0.079143 0.955069 0.044931
20 H 0.920857 0.955069
20 H 0.920857 0.079143 0.955069 0.044931
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.868 0.099 1 3 1.422 1.363 1 6 1.422 1.365
1 12 1.498 1.066 2 4 1.422 1.363 2 5 1.422 1.365
2 11 1.498 1.066 3 4 2.809 0.099 3 5 1.402 1.465
3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961
5 6 2.815 0.102 5 9 1.097 0.959 6 10 1.097 0.959
11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959
12 16 1.344 1.901 15 17 1.096 0.966 15 19 1.097 0.969
16 18 1.096 0.966 16 20 1.097 0.969
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.973 3.973 0.000
2 C 3.973 3.973 0.000
3 C 3.969 3.969 0.000
4 C 3.969 3.969 0.000
5 C 3.970 3.970 0.000
6 C 3.970 3.970 0.000
7 H 0.994 0.994 0.000
8 H 0.994 0.994 0.000
9 H 0.994 0.994 0.000
10 H 0.994 0.994 0.000
11 C 3.968 3.968 0.000
12 C 3.968 3.968 0.000
13 H 0.994 0.994 -0.000
14 H 0.994 0.994 0.000
15 C 3.965 3.965 0.000
16 C 3.965 3.965 0.000
17 H 0.994 0.994 -0.000
18 H 0.994 0.994 -0.000
19 H 0.994 0.994 0.000
20 H 0.994 0.994 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-0.000002 0.000002 0.000000 0.000003
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 19.7 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 25.0 SECONDS, CPU UTILIZATION IS 79.01%
---------------------------------------------
1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
---------------------------------------------
...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 19.8 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 25.1 SECONDS, CPU UTILIZATION IS 78.98%
----------------------------------------------
TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
----------------------------------------------
134670 WORDS REQUIRED, 250000000 WORDS AVAILABLE
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 43342/ 5517 BLOCKS.
THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 59416
CPU 0: STEP CPU TIME= 11.22 TOTAL CPU TIME= 31.1 ( 0.5 MIN)
TOTAL WALL CLOCK TIME= 38.1 SECONDS, CPU UTILIZATION IS 81.48%
...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
CPU 0: STEP CPU TIME= 537.55 TOTAL CPU TIME= 568.6 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 684.9 SECONDS, CPU UTILIZATION IS 83.02%
-------------------------------------------
COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
-------------------------------------------
THE CPHF HAS 875 INDEPENDENT ORBITAL ROTATIONS.
SOLVING FOR 60 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
-FA- WILL USE 139020 WORDS,
-TA- WILL USE 265530 WORDS,
-FCK- WILL USE 439216 WORDS,
-WXY- AND -YA- WILL USE 542903 WORDS,
THERE ARE 250000000 WORDS OF REPLICATED MEMORY AVAILABLE.
TIME FOR -FA- = 0.000
TIME FOR -TA- = 0.040
TIME FOR -FCK- = 31.860
PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
MAXIMUM RESPONSES NONZERO BLOCKS
ITER RESPONSE ERROR IMPROVED AO INTEGRALS SKIPPED
1 7.34707E-01 60 722869 46700
2 9.60617E-02 60 711925 50392
3 4.82863E-02 60 693641 54390
4 8.91609E-03 60 683004 56213
5 2.87567E-03 50 645020 61405
6 1.02457E-03 40 612873 64754
7 2.92095E-04 40 577033 68773
8 9.58203E-05 40 535812 73059
9 2.11641E-05 20 488946 77138
THE CPHF HAS CONVERGED AFTER 9 ITERATIONS.
IT REQUIRED 430 FOCK-LIKE BUILDS TO FIND THE 60 SYMMETRY UNIQUE RESPONSES.
TIME FOR -YA- = 198.870
...... DONE WITH CPHF CONTRIBUTIONS ......
CPU 0: STEP CPU TIME= 231.00 TOTAL CPU TIME= 799.6 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 990.1 SECONDS, CPU UTILIZATION IS 80.76%
---------------
ENERGY GRADIENT
---------------
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000682306 -0.000330436 0.000000000
2 C 0.000682295 0.000330682 -0.000000000
3 C 0.001169243 -0.000251140 -0.000000000
4 C -0.001169277 0.000250812 0.000000000
5 C 0.000245347 -0.001348939 0.000000000
6 C -0.000245372 0.001349093 -0.000000000
7 H -0.000226276 -0.000028912 -0.000000000
8 H 0.000226328 0.000028904 0.000000000
9 H -0.000239135 0.000846427 0.000000000
10 H 0.000239132 -0.000846448 0.000000000
11 C 0.000765512 -0.000671484 0.000000000
12 C -0.000765462 0.000671434 0.000000000
13 H -0.000689349 0.000179647 0.000000000
14 H 0.000689334 -0.000179659 -0.000000000
15 C 0.000158903 0.000129475 0.000000000
16 C -0.000158917 -0.000129449 -0.000000000
17 H 0.000379721 0.000294582 -0.000000000
18 H -0.000379724 -0.000294579 -0.000000000
19 H -0.000269270 0.000122482 -0.000000000
20 H 0.000269273 -0.000122492 0.000000000
-------------------------------
CARTESIAN FORCE CONSTANT MATRIX
-------------------------------
1 2
C C
X Y Z X Y Z
1 C X 0.702985-0.001304 0.000000 0.010104-0.015752-0.000000
Y-0.001304 0.724005 0.000000-0.015752-0.084110 0.000000
Z 0.000000 0.000000 0.157739 0.000000-0.000000-0.008936
2 C X 0.010104-0.015752 0.000000 0.702985-0.001304 0.000000
Y-0.015752-0.084110-0.000000-0.001304 0.724005 0.000000
Z-0.000000 0.000000-0.008936 0.000000 0.000000 0.157739
3 C X-0.208566-0.053828-0.000000-0.016174 0.108757-0.000000
Y-0.138333-0.265843-0.000000 0.037628 0.021116-0.000000
Z-0.000000-0.000000-0.066531-0.000000 0.000000 0.007041
4 C X-0.016174 0.108757 0.000000-0.208566-0.053828-0.000000
Y 0.037628 0.021116 0.000000-0.138333-0.265843 0.000000
Z 0.000000-0.000000 0.007041 0.000000 0.000000-0.066531
5 C X-0.055136-0.080389 0.000000-0.152897 0.015226-0.000000
Y-0.010763 0.061480-0.000000 0.096049-0.317475 0.000000
Z 0.000000 0.000000 0.007092 0.000000-0.000000-0.067473
6 C X-0.152897 0.015226 0.000000-0.055136-0.080389-0.000000
Y 0.096049-0.317475-0.000000-0.010763 0.061480 0.000000
Z 0.000000-0.000000-0.067473 0.000000-0.000000 0.007091
7 H X 0.010076-0.023177-0.000000-0.005241-0.001484 0.000000
Y 0.013544-0.014586 0.000000-0.000038 0.001223-0.000000
Z 0.000000-0.000000 0.002404-0.000000-0.000000 0.008816
8 H X-0.005241-0.001484-0.000000 0.010076-0.023177 0.000000
Y-0.000038 0.001223 0.000000 0.013544-0.014586-0.000000
Z-0.000000 0.000000 0.008816-0.000000 0.000000 0.002404
9 H X-0.004018 0.003377 0.000000 0.013179 0.013790 0.000000
Y 0.001822 0.000150-0.000000-0.022810-0.014685 0.000000
Z-0.000000-0.000000 0.008845-0.000000 0.000000 0.002822
10 H X 0.013179 0.013790-0.000000-0.004018 0.003377 0.000000
Y-0.022810-0.014685-0.000000 0.001822 0.000150 0.000000
Z 0.000000 0.000000 0.002822 0.000000 0.000000 0.008845
11 C X-0.006040 0.000343-0.000000-0.237500 0.027173-0.000000
Y-0.001555-0.000219-0.000000 0.056096-0.123460-0.000000
Z 0.000000 0.000000-0.000979-0.000000 0.000000-0.063402
12 C X-0.237500 0.027173-0.000000-0.006040 0.000343 0.000000
Y 0.056096-0.123460 0.000000-0.001555-0.000219 0.000000
Z 0.000000-0.000000-0.063402-0.000000 0.000000-0.000979
13 H X 0.000164-0.000076-0.000000-0.006204 0.031288-0.000000
Y-0.000059 0.000179 0.000000-0.003798-0.002330 0.000000
Z 0.000000 0.000000 0.000100 0.000000-0.000000 0.002247
14 H X-0.006204 0.031288-0.000000 0.000164-0.000076 0.000000
Y-0.003798-0.002330-0.000000-0.000059 0.000179-0.000000
Z-0.000000-0.000000 0.002247-0.000000-0.000000 0.000100
15 C X 0.001823-0.000931-0.000000-0.048289-0.021578 0.000000
Y 0.001946 0.000083-0.000000-0.013053 0.017386-0.000000
Z 0.000000 0.000000-0.000041-0.000000 0.000000 0.005512
16 C X-0.048289-0.021578 0.000000 0.001823-0.000931 0.000000
Y-0.013053 0.017386 0.000000 0.001946 0.000083 0.000000
Z-0.000000 0.000000 0.005512-0.000000 0.000000-0.000041
17 H X-0.000044 0.000002-0.000000 0.001693 0.001477-0.000000
Y 0.000122-0.000079 0.000000 0.001431 0.000480 0.000000
Z 0.000000-0.000000-0.000079-0.000000-0.000000-0.008232
18 H X 0.001693 0.001477 0.000000-0.000044 0.000002 0.000000
Y 0.001431 0.000480-0.000000 0.000122-0.000079-0.000000
Z 0.000000 0.000000-0.008232 0.000000 0.000000-0.000079
19 H X 0.000121-0.000158 0.000000-0.000036-0.002752 0.000000
Y 0.000064 0.000058-0.000000-0.001236-0.003374-0.000000
Z 0.000000-0.000000 0.000152 0.000000-0.000000 0.012904
20 H X-0.000036-0.002752-0.000000 0.000121-0.000158-0.000000
Y-0.001236-0.003374 0.000000 0.000064 0.000058 0.000000
Z-0.000000 0.000000 0.012904-0.000000-0.000000 0.000152
3 4
C C
X Y Z X Y Z
3 C X 0.755759-0.054029 0.000000-0.076465-0.027146 0.000000
Y-0.054029 0.821673-0.000000-0.027146-0.008743-0.000000
Z 0.000000-0.000000 0.140917-0.000000-0.000000-0.007050
4 C X-0.076465-0.027146-0.000000 0.755759-0.054029 0.000000
Y-0.027146-0.008743-0.000000-0.054029 0.821673-0.000000
Z 0.000000-0.000000-0.007050 0.000000-0.000000 0.140917
5 C X-0.377163 0.087933 0.000000 0.075130 0.005138-0.000000
Y-0.014675-0.152336-0.000000-0.053236-0.059279 0.000000
Z-0.000000-0.000000-0.062397 0.000000 0.000000 0.006476
6 C X 0.075130 0.005138 0.000000-0.377163 0.087933-0.000000
Y-0.053236-0.059279-0.000000-0.014675-0.152336 0.000000
Z 0.000000-0.000000 0.006476 0.000000-0.000000-0.062397
7 H X-0.105716 0.109486-0.000000-0.000501-0.000599-0.000000
Y 0.109847-0.366127 0.000000-0.000786 0.001046 0.000000
Z-0.000000 0.000000-0.039730 0.000000-0.000000-0.000900
8 H X-0.000501-0.000599-0.000000-0.105716 0.109486 0.000000
Y-0.000786 0.001046 0.000000 0.109847-0.366127-0.000000
Z-0.000000-0.000000-0.000900-0.000000-0.000000-0.039730
9 H X-0.013350-0.028325-0.000000-0.001535 0.002557 0.000000
Y 0.011307 0.009083-0.000000 0.004083-0.003720 0.000000
Z 0.000000-0.000000 0.003612 0.000000-0.000000 0.007723
10 H X-0.001535 0.002557-0.000000-0.013350-0.028325-0.000000
Y 0.004083-0.003720-0.000000 0.011307 0.009083 0.000000
Z 0.000000 0.000000 0.007724 0.000000 0.000000 0.003612
11 C X 0.010119 0.001691-0.000000-0.044838-0.006500 0.000000
Y 0.000861-0.006417 0.000000-0.031921 0.006503 0.000000
Z 0.000000 0.000000 0.006890-0.000000-0.000000 0.004013
12 C X-0.044838-0.006500 0.000000 0.010119 0.001691 0.000000
Y-0.031921 0.006503 0.000000 0.000861-0.006417 0.000000
Z-0.000000-0.000000 0.004013-0.000000-0.000000 0.006890
13 H X 0.000270 0.001702 0.000000 0.002027 0.002163 0.000000
Y-0.000167-0.000159-0.000000-0.002493 0.001501 0.000000
Z-0.000000 0.000000 0.000003 0.000000 0.000000-0.000921
14 H X 0.002027 0.002163-0.000000 0.000270 0.001702 0.000000
Y-0.002493 0.001501-0.000000-0.000167-0.000159-0.000000
Z 0.000000 0.000000-0.000921 0.000000 0.000000 0.000003
15 C X-0.001701-0.001449 0.000000 0.002894 0.007051-0.000000
Y-0.002964-0.000626 0.000000 0.007118 0.001037-0.000000
Z 0.000000 0.000000-0.000460 0.000000 0.000000 0.001442
16 C X 0.002894 0.007051-0.000000-0.001701-0.001449-0.000000
Y 0.007118 0.001037-0.000000-0.002964-0.000626 0.000000
Z 0.000000 0.000000 0.001442 0.000000-0.000000-0.000460
17 H X 0.000173 0.000247 0.000000 0.000015 0.000059 0.000000
Y 0.000033 0.000391-0.000000 0.000151-0.000108 0.000000
Z 0.000000 0.000000 0.000139 0.000000 0.000000 0.000033
18 H X 0.000015 0.000059-0.000000 0.000173 0.000247 0.000000
Y 0.000151-0.000108 0.000000 0.000033 0.000391-0.000000
Z-0.000000-0.000000 0.000033-0.000000-0.000000 0.000139
19 H X 0.000014 0.000229-0.000000-0.000394 0.000497 0.000000
Y 0.000011 0.000212 0.000000-0.000922 0.000795-0.000000
Z 0.000000 0.000000-0.000325-0.000000 0.000000 0.000027
20 H X-0.000394 0.000497 0.000000 0.000014 0.000229-0.000000
Y-0.000922 0.000795-0.000000 0.000011 0.000212 0.000000
Z 0.000000 0.000000 0.000027 0.000000 0.000000-0.000325
5 6
C C
X Y Z X Y Z
5 C X 0.795367 0.069876-0.000000-0.050587 0.042669 0.000000
Y 0.069876 0.778649 0.000000 0.042669-0.031859-0.000000
Z-0.000000 0.000000 0.141025-0.000000 0.000000-0.006581
6 C X-0.050587 0.042669-0.000000 0.795368 0.069875 0.000000
Y 0.042669-0.031859 0.000000 0.069875 0.778649-0.000000
Z 0.000000-0.000000-0.006581 0.000000-0.000000 0.141025
7 H X-0.006038 0.033575-0.000000-0.003629-0.002469-0.000000
Y-0.006218 0.001635 0.000000-0.004030-0.001538 0.000000
Z 0.000000-0.000000 0.003479 0.000000 0.000000 0.007398
8 H X-0.003629-0.002469 0.000000-0.006038 0.033575-0.000000
Y-0.004030-0.001538-0.000000-0.006218 0.001635 0.000000
Z-0.000000 0.000000 0.007398-0.000000 0.000000 0.003479
9 H X-0.201253-0.167771 0.000000 0.000075 0.000953-0.000000
Y-0.168750-0.272933 0.000000 0.001045 0.000446-0.000000
Z 0.000000-0.000000-0.040157-0.000000 0.000000-0.000928
10 H X 0.000075 0.000953-0.000000-0.201253-0.167771-0.000000
Y 0.001045 0.000446 0.000000-0.168750-0.272933-0.000000
Z 0.000000 0.000000-0.000928-0.000000-0.000000-0.040157
11 C X-0.025247 0.021313 0.000000 0.006833-0.006250-0.000000
Y 0.033689 0.001163-0.000000-0.000929-0.004951-0.000000
Z-0.000000-0.000000 0.002846-0.000000-0.000000 0.007402
12 C X 0.006833-0.006250 0.000000-0.025247 0.021313-0.000000
Y-0.000929-0.004951 0.000000 0.033689 0.001163-0.000000
Z 0.000000-0.000000 0.007402 0.000000 0.000000 0.002846
13 H X-0.005323-0.001816 0.000000 0.000171-0.000128-0.000000
Y-0.000109 0.000697 0.000000 0.000033-0.000115 0.000000
Z-0.000000 0.000000 0.002438-0.000000-0.000000-0.000029
14 H X 0.000171-0.000128 0.000000-0.005323-0.001816-0.000000
Y 0.000033-0.000115-0.000000-0.000109 0.000697 0.000000
Z-0.000000 0.000000-0.000029-0.000000 0.000000 0.002438
15 C X 0.003907-0.006349-0.000000-0.003200 0.000880-0.000000
Y 0.005152-0.005042-0.000000-0.001491 0.001975-0.000000
Z 0.000000-0.000000 0.000427 0.000000-0.000000-0.000106
16 C X-0.003200 0.000880 0.000000 0.003907-0.006349-0.000000
Y-0.001491 0.001975 0.000000 0.005152-0.005042-0.000000
Z-0.000000 0.000000-0.000106-0.000000 0.000000 0.000427
17 H X-0.001337-0.001347-0.000000 0.000051 0.000132-0.000000
Y 0.001090 0.000480 0.000000-0.000032-0.000176 0.000000
Z-0.000000-0.000000 0.000162 0.000000-0.000000 0.000264
18 H X 0.000051 0.000132 0.000000-0.001337-0.001347-0.000000
Y-0.000032-0.000176-0.000000 0.001090 0.000480 0.000000
Z 0.000000-0.000000 0.000264 0.000000-0.000000 0.000162
19 H X 0.000475-0.000221 0.000000-0.000199-0.000423 0.000000
Y 0.000152-0.000555-0.000000-0.000054-0.000265-0.000000
Z-0.000000 0.000000-0.000440 0.000000-0.000000-0.000900
20 H X-0.000199-0.000423-0.000000 0.000475-0.000221 0.000000
Y-0.000054-0.000265 0.000000 0.000152-0.000555-0.000000
Z-0.000000 0.000000-0.000900-0.000000 0.000000-0.000440
7 8
H H
X Y Z X Y Z
7 H X 0.107653-0.114668 0.000000 0.000119 0.000172 0.000000
Y-0.114668 0.376369-0.000000 0.000172-0.000194-0.000000
Z 0.000000-0.000000 0.028137-0.000000 0.000000-0.001082
8 H X 0.000119 0.000172-0.000000 0.107653-0.114668 0.000000
Y 0.000172-0.000194 0.000000-0.114668 0.376369-0.000000
Z 0.000000-0.000000-0.001082 0.000000-0.000000 0.028137
9 H X 0.001763-0.000191 0.000000 0.000612 0.000680-0.000000
Y 0.000023 0.001171-0.000000-0.001129-0.000803-0.000000
Z-0.000000 0.000000-0.005083-0.000000 0.000000 0.000148
10 H X 0.000612 0.000680-0.000000 0.001763-0.000191 0.000000
Y-0.001129-0.000803-0.000000 0.000023 0.001171-0.000000
Z 0.000000-0.000000 0.000148-0.000000-0.000000-0.005083
11 C X 0.000208-0.000081 0.000000 0.001605 0.002049 0.000000
Y 0.001544 0.000083-0.000000-0.002066 0.001442-0.000000
Z 0.000000-0.000000 0.000157 0.000000-0.000000-0.003875
12 C X 0.001605 0.002049-0.000000 0.000208-0.000081-0.000000
Y-0.002066 0.001442-0.000000 0.001544 0.000083 0.000000
Z 0.000000-0.000000-0.003875 0.000000 0.000000 0.000157
13 H X-0.000469-0.000016-0.000000-0.000446-0.000378-0.000000
Y 0.000047 0.000031 0.000000 0.000420 0.000081 0.000000
Z 0.000000-0.000000-0.000226 0.000000-0.000000-0.000049
14 H X-0.000446-0.000378-0.000000-0.000469-0.000016-0.000000
Y 0.000420 0.000081 0.000000 0.000047 0.000031 0.000000
Z-0.000000 0.000000-0.000049-0.000000 0.000000-0.000226
15 C X 0.000056 0.000014-0.000000-0.000063 0.000100-0.000000
Y 0.000023-0.000005-0.000000 0.000297 0.000167-0.000000
Z-0.000000 0.000000 0.000027-0.000000 0.000000 0.000122
16 C X-0.000063 0.000100-0.000000 0.000056 0.000014 0.000000
Y 0.000297 0.000167 0.000000 0.000023-0.000005 0.000000
Z 0.000000-0.000000 0.000122 0.000000-0.000000 0.000027
17 H X-0.000035 0.000024-0.000000 0.000085 0.000077-0.000000
Y 0.000026 0.000001 0.000000 0.000027-0.000038 0.000000
Z 0.000000-0.000000 0.000013-0.000000 0.000000-0.000088
18 H X 0.000085 0.000077-0.000000-0.000035 0.000024 0.000000
Y 0.000027-0.000038 0.000000 0.000026 0.000001-0.000000
Z 0.000000-0.000000-0.000088-0.000000-0.000000 0.000013
19 H X-0.000016-0.000012 0.000000-0.000023-0.000090 0.000000
Y-0.000048 0.000007-0.000000-0.000000 0.000037-0.000000
Z 0.000000 0.000000 0.000005-0.000000 0.000000 0.000328
20 H X-0.000023-0.000090 0.000000-0.000016-0.000012-0.000000
Y-0.000000 0.000037-0.000000-0.000048 0.000007 0.000000
Z 0.000000-0.000000 0.000328 0.000000-0.000000 0.000005
9 10
H H
X Y Z X Y Z
9 H X 0.208202 0.175546-0.000000-0.000017-0.000237-0.000000
Y 0.175546 0.278950 0.000000-0.000237-0.000056-0.000000
Z-0.000000 0.000000 0.027479-0.000000-0.000000-0.001172
10 H X-0.000017-0.000237-0.000000 0.208202 0.175546 0.000000
Y-0.000237-0.000056-0.000000 0.175546 0.278950 0.000000
Z-0.000000-0.000000-0.001172 0.000000 0.000000 0.027479
11 C X-0.000136-0.001540-0.000000-0.000334 0.000235-0.000000
Y-0.001149 0.001103 0.000000-0.001381 0.000475-0.000000
Z 0.000000 0.000000-0.003883 0.000000 0.000000 0.000034
12 C X-0.000334 0.000235-0.000000-0.000136-0.001540-0.000000
Y-0.001381 0.000475-0.000000-0.001149 0.001103 0.000000
Z 0.000000-0.000000 0.000034-0.000000-0.000000-0.003883
13 H X-0.000003-0.000003-0.000000-0.000001-0.000015-0.000000
Y-0.000044 0.000123-0.000000-0.000026 0.000008 0.000000
Z 0.000000 0.000000-0.000065-0.000000 0.000000 0.000015
14 H X-0.000001-0.000015-0.000000-0.000003-0.000003 0.000000
Y-0.000026 0.000008 0.000000-0.000044 0.000123-0.000000
Z-0.000000 0.000000 0.000015 0.000000 0.000000-0.000065
15 C X-0.001003-0.000200 0.000000-0.000349 0.000126-0.000000
Y 0.002068-0.000016 0.000000 0.000303-0.000079-0.000000
Z-0.000000-0.000000 0.000257-0.000000-0.000000-0.000111
16 C X-0.000349 0.000126 0.000000-0.001003-0.000200 0.000000
Y 0.000303-0.000079-0.000000 0.002068-0.000016 0.000000
Z 0.000000 0.000000-0.000111-0.000000-0.000000 0.000257
17 H X-0.001898 0.000498 0.000000-0.000001-0.000005-0.000000
Y 0.000207 0.000417-0.000000 0.000008-0.000001 0.000000
Z-0.000000-0.000000 0.000329 0.000000 0.000000-0.000004
18 H X-0.000001-0.000005-0.000000-0.001898 0.000498-0.000000
Y 0.000008-0.000001 0.000000 0.000207 0.000417-0.000000
Z 0.000000 0.000000-0.000004 0.000000-0.000000 0.000329
19 H X 0.000125-0.000032-0.000000-0.000059 0.000038 0.000000
Y-0.000249 0.000333-0.000000-0.000115 0.000035-0.000000
Z 0.000000 0.000000 0.000133 0.000000 0.000000 0.000007
20 H X-0.000059 0.000038 0.000000 0.000125-0.000032-0.000000
Y-0.000115 0.000035-0.000000-0.000249 0.000333-0.000000
Z 0.000000 0.000000 0.000007 0.000000-0.000000 0.000133
11 12
C C
X Y Z X Y Z
11 C X 0.773458 0.140675 0.000000 0.003278 0.000915 0.000000
Y 0.140675 0.879386 0.000000 0.000915-0.000165 0.000000
Z 0.000000 0.000000 0.138077-0.000000 0.000000-0.000989
12 C X 0.003278 0.000915-0.000000 0.773458 0.140675-0.000000
Y 0.000915-0.000165 0.000000 0.140675 0.879386-0.000000
Z 0.000000 0.000000-0.000989-0.000000-0.000000 0.138077
13 H X-0.083940 0.077699 0.000000 0.000030-0.000140 0.000000
Y 0.074282-0.381566-0.000000-0.000007 0.000043-0.000000
Z 0.000000 0.000000-0.044328-0.000000 0.000000-0.000004
14 H X 0.000030-0.000140 0.000000-0.083940 0.077699-0.000000
Y-0.000007 0.000043-0.000000 0.074282-0.381566 0.000000
Z 0.000000-0.000000-0.000004 0.000000 0.000000-0.044328
15 C X-0.392124-0.254785 0.000000-0.001013-0.000469 0.000000
Y-0.232481-0.369772 0.000000-0.001197 0.000012 0.000000
Z-0.000000-0.000000-0.052525-0.000000-0.000000 0.000091
16 C X-0.001013-0.000469 0.000000-0.392124-0.254785 0.000000
Y-0.001197 0.000012 0.000000-0.232481-0.369772 0.000000
Z 0.000000 0.000000 0.000091 0.000000-0.000000-0.052525
17 H X 0.011399-0.029643 0.000000 0.000013 0.000028-0.000000
Y 0.007966-0.013671-0.000000-0.000081 0.000185-0.000000
Z-0.000000-0.000000 0.004806-0.000000 0.000000 0.000061
18 H X 0.000013 0.000028 0.000000 0.011399-0.029643 0.000000
Y-0.000081 0.000185-0.000000 0.007966-0.013671-0.000000
Z-0.000000 0.000000 0.000061-0.000000-0.000000 0.004806
19 H X-0.015717 0.012430-0.000000-0.000054 0.000101-0.000000
Y-0.028555 0.009885 0.000000 0.000050-0.000062 0.000000
Z-0.000000 0.000000 0.005616-0.000000 0.000000-0.000008
20 H X-0.000054 0.000101-0.000000-0.015717 0.012430 0.000000
Y 0.000050-0.000062 0.000000-0.028555 0.009885-0.000000
Z 0.000000 0.000000-0.000008 0.000000 0.000000 0.005616
13 14
H H
X Y Z X Y Z
13 H X 0.087605-0.075744-0.000000-0.000000-0.000001-0.000000
Y-0.075744 0.395996-0.000000-0.000001-0.000007 0.000000
Z-0.000000-0.000000 0.030296 0.000000-0.000000-0.000000
14 H X-0.000000-0.000001 0.000000 0.087605-0.075744 0.000000
Y-0.000001-0.000007-0.000000-0.075744 0.395996-0.000000
Z-0.000000 0.000000-0.000000 0.000000-0.000000 0.030296
15 C X 0.008258 0.009653 0.000000-0.000066 0.000019-0.000000
Y-0.032341-0.015798 0.000000 0.000030-0.000013 0.000000
Z-0.000000 0.000000 0.005734-0.000000 0.000000-0.000005
16 C X-0.000066 0.000019 0.000000 0.008258 0.009653-0.000000
Y 0.000030-0.000013 0.000000-0.032341-0.015798-0.000000
Z 0.000000-0.000000-0.000005 0.000000 0.000000 0.005734
17 H X-0.003745-0.002142 0.000000-0.000005-0.000001-0.000000
Y-0.002262-0.000579-0.000000 0.000025-0.000008 0.000000
Z-0.000000 0.000000 0.014056-0.000000 0.000000 0.000003
18 H X-0.000005-0.000001 0.000000-0.003745-0.002142 0.000000
Y 0.000025-0.000008-0.000000-0.002262-0.000579-0.000000
Z 0.000000 0.000000 0.000003-0.000000 0.000000 0.014056
19 H X 0.001668 0.000140-0.000000 0.000011-0.000002 0.000000
Y 0.000034 0.001911 0.000000-0.000020 0.000005-0.000000
Z-0.000000-0.000000-0.009269 0.000000 0.000000 0.000003
20 H X 0.000011-0.000002-0.000000 0.001668 0.000140-0.000000
Y-0.000020 0.000005 0.000000 0.000034 0.001911 0.000000
Z 0.000000-0.000000 0.000003-0.000000-0.000000-0.009269
15 16
C C
X Y Z X Y Z
15 C X 0.892493 0.106859-0.000000 0.000208 0.000489 0.000000
Y 0.106859 0.870938-0.000000 0.000489 0.000267 0.000000
Z-0.000000-0.000000 0.113760-0.000000-0.000000 0.000011
16 C X 0.000208 0.000489-0.000000 0.892493 0.106859-0.000000
Y 0.000489 0.000267-0.000000 0.106859 0.870938-0.000000
Z 0.000000 0.000000 0.000011-0.000000-0.000000 0.113760
17 H X-0.081532 0.060784-0.000000 0.000007 0.000001 0.000000
Y 0.058977-0.400304 0.000000 0.000100-0.000070-0.000000
Z 0.000000 0.000000-0.038739 0.000000-0.000000-0.000003
18 H X 0.000007 0.000001-0.000000-0.081532 0.060784 0.000000
Y 0.000100-0.000070 0.000000 0.058977-0.400304 0.000000
Z 0.000000-0.000000-0.000003 0.000000 0.000000-0.038739
19 H X-0.380350 0.098497 0.000000 0.000046-0.000040-0.000000
Y 0.101541-0.100174-0.000000-0.000047 0.000034 0.000000
Z 0.000000 0.000000-0.035379-0.000000-0.000000-0.000015
20 H X 0.000046-0.000040 0.000000-0.380350 0.098497-0.000000
Y-0.000047 0.000034-0.000000 0.101541-0.100174 0.000000
Z 0.000000 0.000000-0.000015-0.000000 0.000000-0.035379
17 18
H H
X Y Z X Y Z
17 H X 0.073351-0.060257 0.000000-0.000002 0.000003 0.000000
Y-0.060257 0.414300-0.000000 0.000003-0.000058 0.000000
Z 0.000000-0.000000 0.025046-0.000000 0.000000 0.000019
18 H X-0.000002 0.000003-0.000000 0.073351-0.060257-0.000000
Y 0.000003-0.000058 0.000000-0.060257 0.414300 0.000000
Z 0.000000 0.000000 0.000019-0.000000 0.000000 0.025046
19 H X 0.001805-0.007502-0.000000 0.000005-0.000032 0.000000
Y 0.030060-0.001194-0.000000 0.000002 0.000032-0.000000
Z-0.000000-0.000000 0.002236 0.000000 0.000000-0.000021
20 H X 0.000005-0.000032 0.000000 0.001805-0.007502 0.000000
Y 0.000002 0.000032-0.000000 0.030060-0.001194 0.000000
Z 0.000000-0.000000-0.000021 0.000000-0.000000 0.002236
19 20
H H
X Y Z X Y Z
19 H X 0.392599-0.100684-0.000000-0.000023 0.000018-0.000000
Y-0.100684 0.092292 0.000000 0.000018-0.000014 0.000000
Z-0.000000 0.000000 0.024917 0.000000-0.000000 0.000028
20 H X-0.000023 0.000018 0.000000 0.392599-0.100684 0.000000
Y 0.000018-0.000014-0.000000-0.100684 0.092292-0.000000
Z-0.000000 0.000000 0.000028 0.000000-0.000000 0.024917
------------------------ ----------------
DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM)
------------------------ ----------------
ATOM MU-X MU-Y MU-Z
C D/DX 0.900194246 0.010267605 0.000000000
D/DY 0.345039455 -0.725631145 0.000000000
D/DZ 0.000000001 0.000000000 0.131668177
C D/DX 0.900190474 0.010268952 0.000000000
D/DY 0.345044098 -0.725631262 0.000000000
D/DZ 0.000000000 0.000000000 0.131664785
C D/DX -0.879790546 -0.396101169 0.000000000
D/DY -0.361569890 0.134031273 0.000000000
D/DZ 0.000000000 -0.000000002 -0.436160816
C D/DX -0.879800477 -0.396099925 0.000000000
D/DY -0.361573718 0.134030677 0.000000000
D/DZ 0.000000000 0.000000000 -0.436160914
C D/DX -0.560119803 0.465515628 0.000000000
D/DY 0.535985484 -0.197748131 0.000000000
D/DZ 0.000000000 0.000000000 -0.398209638
C D/DX -0.560112250 0.465517336 0.000000000
D/DY 0.535978223 -0.197749522 0.000000000
D/DZ 0.000000000 0.000000000 -0.398208283
H D/DX 0.175491993 0.060066015 0.000000000
D/DY 0.090178781 0.291091638 0.000000000
D/DZ 0.000000000 0.000000000 0.374247683
H D/DX 0.175491670 0.060065445 0.000000000
D/DY 0.090178652 0.291091110 0.000000000
D/DZ 0.000000000 0.000000000 0.374248580
H D/DX 0.171137788 -0.050998279 0.000000000
D/DY -0.049000498 0.299103050 0.000000000
D/DZ 0.000000000 0.000000000 0.379773336
H D/DX 0.171138247 -0.050999872 0.000000000
D/DY -0.049000206 0.299103574 0.000000000
D/DZ 0.000000000 0.000000000 0.379773158
C D/DX 0.948440787 -0.087589960 0.000000000
D/DY -1.613534920 -0.018576076 0.000000000
D/DZ 0.000000000 0.000000001 -0.379001409
C D/DX 0.948433112 -0.087589179 0.000000000
D/DY -1.613534288 -0.018577376 0.000000000
D/DZ 0.000000000 0.000000000 -0.379002281
H D/DX -0.148203098 -0.093528287 0.000000000
D/DY 0.312694968 0.094339598 0.000000000
D/DZ 0.000000000 0.000000000 0.385433536
H D/DX -0.148202282 -0.093528200 0.000000000
D/DY 0.312695181 0.094339219 0.000000000
D/DZ 0.000000000 0.000000000 0.385433391
C D/DX -1.232855505 -0.211722831 0.000000000
D/DY 0.261515387 -0.183469055 0.000000000
D/DZ 0.000000000 0.000000000 -0.983047863
C D/DX -1.232853245 -0.211723108 0.000000000
D/DY 0.261515515 -0.183468603 0.000000000
D/DZ 0.000000000 0.000000001 -0.983048453
H D/DX 0.072128217 0.097223813 0.000000000
D/DY 0.746661466 0.177078082 0.000000000
D/DZ 0.000000000 0.000000000 0.472762818
H D/DX 0.072127956 0.097223970 0.000000000
D/DY 0.746661221 0.177077433 0.000000000
D/DZ 0.000000000 0.000000000 0.472762597
H D/DX 0.553672139 0.206912064 0.000000000
D/DY -0.267949995 0.129559133 0.000000000
D/DZ 0.000000000 0.000000000 0.452736028
H D/DX 0.553671398 0.206912033 0.000000000
D/DY -0.267949804 0.129558872 0.000000000
D/DZ 0.000000000 0.000000000 0.452736004
--------------------------------------------------------
NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
--------------------------------------------------------
*******************************************************
* THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
* THE VIBRATIONAL ANALYSIS IS NOT VALID !!! *
*******************************************************
ATOMIC WEIGHTS (AMU)
1 C 12.00000
2 C 12.00000
3 C 12.00000
4 C 12.00000
5 C 12.00000
6 C 12.00000
7 H 1.00782
8 H 1.00782
9 H 1.00782
10 H 1.00782
11 C 12.00000
12 C 12.00000
13 H 1.00782
14 H 1.00782
15 C 12.00000
16 C 12.00000
17 H 1.00782
18 H 1.00782
19 H 1.00782
20 H 1.00782
MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
ANALYZING SYMMETRY OF NORMAL MODES...
FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2,
REDUCED MASSES IN AMU.
*******************************************************
* THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
* THE VIBRATIONAL ANALYSIS IS NOT VALID !!! *
*******************************************************
1 2 3 4 5
FREQUENCY: 28.33 23.63 9.15 0.00 0.00
SYMMETRY: A A A A A
REDUCED MASS: 4.49002 3.18508 4.67068 6.50395 6.50391
IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000
1 C X -0.00849050 0.00000000 0.00000000 -0.00000257 -0.01784914
Y -0.05023254 0.00000000 -0.00000000 0.00000683 0.08584340
Z -0.00000000 -0.02794763 -0.04906445 0.08767996 -0.00000721
2 C X 0.00849049 -0.00000000 0.00000000 -0.00000257 -0.01784914
Y 0.05023252 -0.00000000 0.00000000 0.00000683 0.08584340
Z 0.00000000 0.02794770 0.04906445 0.08767996 -0.00000721
3 C X -0.04650150 0.00000000 0.00000000 -0.00000257 -0.01784923
Y -0.01764130 0.00000000 -0.00000000 0.00000683 0.08584322
Z -0.00000000 -0.12735961 -0.00848279 0.08767960 -0.00000721
4 C X 0.04650151 -0.00000000 0.00000000 -0.00000257 -0.01784923
Y 0.01764129 -0.00000000 0.00000000 0.00000683 0.08584322
Z 0.00000000 0.12735996 0.00848266 0.08767960 -0.00000721
5 C X -0.03838507 0.00000000 0.00000000 -0.00000257 -0.01784906
Y 0.03210610 -0.00000000 0.00000000 0.00000683 0.08584318
Z -0.00000000 -0.10001507 0.03934843 0.08767957 -0.00000721
6 C X 0.03838507 -0.00000000 0.00000000 -0.00000257 -0.01784906
Y -0.03210612 0.00000000 0.00000000 0.00000683 0.08584318
Z 0.00000000 0.10001501 -0.03934853 0.08767957 -0.00000721
7 H X -0.08361357 0.00000000 -0.00000000 -0.00000257 -0.01784916
Y -0.03131587 0.00000000 -0.00000000 0.00000683 0.08584325
Z -0.00000000 -0.22775644 -0.01545728 0.08767950 -0.00000721
8 H X 0.08361359 -0.00000000 0.00000000 -0.00000257 -0.01784916
Y 0.03131586 -0.00000000 0.00000000 0.00000683 0.08584325
Z 0.00000000 0.22775694 0.01545715 0.08767950 -0.00000721
9 H X -0.06926947 0.00000000 -0.00000000 -0.00000257 -0.01784907
Y 0.05725766 -0.00000000 0.00000000 0.00000683 0.08584325
Z -0.00000000 -0.18047120 0.06937446 0.08767944 -0.00000721
10 H X 0.06926948 -0.00000000 0.00000000 -0.00000257 -0.01784907
Y -0.05725768 0.00000000 -0.00000000 0.00000683 0.08584325
Z 0.00000000 0.18047111 -0.06937455 0.08767944 -0.00000721
11 C X 0.01844733 -0.00000000 0.00000000 -0.00000257 -0.01784916
Y 0.09926394 -0.00000000 0.00000000 0.00000683 0.08584352
Z 0.00000000 0.05971030 0.09870374 0.08768167 -0.00000721
12 C X -0.01844733 0.00000000 0.00000000 -0.00000257 -0.01784916
Y -0.09926393 0.00000000 -0.00000000 0.00000683 0.08584352
Z -0.00000000 -0.05971001 -0.09870368 0.08768167 -0.00000721
13 H X 0.05327073 -0.00000000 0.00000000 -0.00000257 -0.01784901
Y 0.10744605 -0.00000000 0.00000000 0.00000683 0.08584351
Z 0.00000000 0.16046884 0.09273624 0.08768752 -0.00000721
14 H X -0.05327071 0.00000000 0.00000000 -0.00000257 -0.01784901
Y -0.10744604 0.00000000 -0.00000000 0.00000683 0.08584351
Z -0.00000000 -0.16046763 -0.09273625 0.08768752 -0.00000721
15 C X -0.01097762 0.00000000 0.00000000 -0.00000257 -0.01784922
Y 0.13186971 -0.00000000 0.00000000 0.00000683 0.08584360
Z -0.00000000 -0.02289136 0.14799291 0.08767653 -0.00000721
16 C X 0.01097761 -0.00000000 0.00000000 -0.00000257 -0.01784922
Y -0.13186968 0.00000000 -0.00000000 0.00000683 0.08584360
Z 0.00000000 0.02289074 -0.14799274 0.08767653 -0.00000721
17 H X -0.04637229 0.00000000 -0.00000000 -0.00000257 -0.01784946
Y 0.12600920 -0.00000000 0.00000000 0.00000683 0.08584360
Z -0.00000000 -0.12497411 0.15718596 0.08766954 -0.00000721
18 H X 0.04637227 -0.00000000 0.00000000 -0.00000257 -0.01784946
Y -0.12600918 0.00000000 -0.00000000 0.00000683 0.08584360
Z 0.00000000 0.12497247 -0.15718574 0.08766954 -0.00000721
19 H X -0.00066770 -0.00000000 0.00000000 -0.00000257 -0.01784917
Y 0.16619508 -0.00000000 0.00000000 0.00000683 0.08584377
Z -0.00000000 0.00876606 0.18171351 0.08767818 -0.00000721
20 H X 0.00066769 -0.00000000 0.00000000 -0.00000257 -0.01784917
Y -0.16619504 0.00000000 -0.00000000 0.00000683 0.08584377
Z 0.00000000 -0.00876644 -0.18171331 0.08767818 -0.00000721
TRANS. SAYVETZ X 0.00000001 -0.00000000 0.00000000 -0.00033468 -2.32178765
Y -0.00000000 -0.00000000 0.00000000 0.00088822 11.16635801
Z -0.00000000 -0.00000004 -0.00000002 11.40518518 -0.00093775
TOTAL 0.00000001 0.00000004 0.00000002 11.40518522 11.40518522
ROT. SAYVETZ X 0.00000001 19.69839554 -1.66258054 0.00000007 0.00000000
Y 0.00000000 4.31498904 51.09461255 0.00000011 -0.00000000
Z-54.96635751 0.00000002 -0.00000000 -0.00000000 -0.00000002
TOTAL 54.96635751 20.16546348 51.12165496 0.00000013 0.00000002
6 7 8 9 10
FREQUENCY: 0.00 47.87 81.18 152.30 183.71
SYMMETRY: A A A A A
REDUCED MASS: 6.50391 3.18297 2.51114 2.12040 3.41371
IR INTENSITY: 0.00000 0.00070 0.00000 0.00808 0.00632
1 C X 0.08584338 -0.00000000 -0.00000000 0.00000000 0.01044387
Y 0.01784883 0.00000000 0.00000000 -0.00000000 -0.05687611
Z 0.00000113 -0.04456069 -0.05619981 -0.02037134 -0.00000000
2 C X 0.08584338 -0.00000000 -0.00000000 0.00000000 0.01044386
Y 0.01784883 -0.00000000 0.00000000 0.00000000 -0.05687616
Z 0.00000113 -0.04456071 0.05619977 -0.02037169 0.00000000
3 C X 0.08584365 0.00000000 0.00000000 -0.00000000 0.01357501
Y 0.01784907 0.00000000 0.00000000 -0.00000000 -0.06225011
Z 0.00000113 -0.05730904 0.02597150 -0.05654719 -0.00000000
4 C X 0.08584365 -0.00000000 0.00000000 0.00000000 0.01357497
Y 0.01784907 -0.00000000 0.00000000 0.00000000 -0.06225013
Z 0.00000113 -0.05730846 -0.02597184 -0.05654746 0.00000000
5 C X 0.08584332 0.00000000 0.00000000 0.00000000 0.00624762
Y 0.01784919 -0.00000000 0.00000000 0.00000000 -0.06120951
Z 0.00000113 -0.05340953 0.08531671 -0.06594012 0.00000000
6 C X 0.08584332 -0.00000000 0.00000000 0.00000000 0.00624759
Y 0.01784919 0.00000000 0.00000000 -0.00000000 -0.06120948
Z 0.00000113 -0.05340891 -0.08531695 -0.06594002 -0.00000000
7 H X 0.08584348 0.00000000 0.00000000 -0.00000000 0.01422350
Y 0.01784902 0.00000000 0.00000000 0.00000000 -0.06257680
Z 0.00000113 -0.06207014 0.05190056 -0.04354405 -0.00000000
8 H X 0.08584348 -0.00000000 0.00000000 0.00000000 0.01422341
Y 0.01784902 -0.00000000 0.00000000 0.00000000 -0.06257684
Z 0.00000113 -0.06206909 -0.05190094 -0.04354440 0.00000000
9 H X 0.08584348 0.00000000 0.00000000 -0.00000000 0.00204927
Y 0.01784912 -0.00000000 -0.00000000 0.00000000 -0.05941840
Z 0.00000113 -0.05807895 0.16098531 -0.05836030 0.00000000
10 H X 0.08584348 -0.00000000 0.00000000 0.00000000 0.00204921
Y 0.01784912 0.00000000 0.00000000 -0.00000000 -0.05941835
Z 0.00000113 -0.05807782 -0.16098550 -0.05836022 -0.00000000
11 C X 0.08584345 -0.00000000 -0.00000000 -0.00000000 0.02884215
Y 0.01784920 -0.00000000 -0.00000000 0.00000000 0.03105538
Z 0.00000113 -0.01306447 0.09079879 0.12605953 0.00000000
12 C X 0.08584345 0.00000000 -0.00000000 -0.00000000 0.02884214
Y 0.01784920 0.00000000 0.00000000 -0.00000000 0.03105539
Z 0.00000113 -0.01306443 -0.09079851 0.12605986 -0.00000000
13 H X 0.08584367 -0.00000000 -0.00000000 -0.00000000 0.11736832
Y 0.01784933 -0.00000000 -0.00000000 0.00000000 0.05194551
Z 0.00000113 -0.11837689 0.25126097 0.35577654 0.00000000
14 H X 0.08584367 0.00000000 -0.00000000 -0.00000000 0.11736828
Y 0.01784933 0.00000000 0.00000000 -0.00000000 0.05194551
Z 0.00000113 -0.11837692 -0.25126038 0.35577729 -0.00000000
15 C X 0.08584317 -0.00000000 -0.00000000 0.00000000 -0.05514452
Y 0.01784945 -0.00000000 -0.00000000 -0.00000000 0.12661631
Z 0.00000113 0.15096752 -0.08874021 0.00390535 -0.00000000
16 C X 0.08584317 -0.00000000 0.00000000 -0.00000000 -0.05514451
Y 0.01784945 0.00000000 -0.00000000 0.00000000 0.12661630
Z 0.00000113 0.15096762 0.08874050 0.00390515 0.00000000
17 H X 0.08584287 0.00000000 0.00000000 0.00000000 -0.15678389
Y 0.01784939 -0.00000000 -0.00000000 0.00000000 0.10928732
Z 0.00000113 0.27527919 -0.27694982 -0.24388636 -0.00000000
18 H X 0.08584287 -0.00000000 0.00000000 -0.00000000 -0.15678387
Y 0.01784939 0.00000000 -0.00000000 0.00000000 0.10928732
Z 0.00000113 0.27527934 0.27694981 -0.24388703 0.00000000
19 H X 0.08584323 -0.00000000 0.00000000 0.00000000 -0.02406821
Y 0.01784967 -0.00000000 -0.00000000 -0.00000000 0.23060682
Z 0.00000113 0.17024675 -0.05863514 0.14344966 -0.00000000
20 H X 0.08584323 -0.00000000 0.00000000 -0.00000000 -0.02406821
Y 0.01784967 0.00000000 -0.00000000 0.00000000 0.23060680
Z 0.00000113 0.17024687 0.05863573 0.14344943 -0.00000000
TRANS. SAYVETZ X 11.16635805 -0.00000000 -0.00000000 -0.00000000 -0.00002293
Y 2.32178767 0.00000000 0.00000000 -0.00000000 -0.00002522
Z 0.00014686 0.00022861 -0.00000000 -0.00018329 -0.00000000
TOTAL 11.40518522 0.00022861 0.00000000 0.00018329 0.00003408
ROT. SAYVETZ X 0.00000000 0.00004241 -0.06520306 -0.00001843 0.00000000
Y -0.00000000 -0.00002134 1.52891055 -0.00001866 -0.00000000
Z 0.00000007 0.00000000 0.00000000 -0.00000000 0.00000497
TOTAL 0.00000007 0.00004748 1.53030027 0.00002623 0.00000497
11 12 13 14 15
FREQUENCY: 266.07 300.25 407.11 422.26 467.26
SYMMETRY: A A A A A
REDUCED MASS: 3.23919 2.33701 4.82531 3.01301 2.23483
IR INTENSITY: 0.00000 0.00000 0.00000 0.00220 0.13982
1 C X 0.02441342 0.00000000 -0.06121578 -0.00000000 -0.00000000
Y 0.06688598 0.00000000 0.06176437 0.00000000 0.00000000
Z 0.00000000 -0.11783855 0.00000000 -0.01071443 0.13217281
2 C X -0.02441342 0.00000000 0.06121575 -0.00000000 0.00000000
Y -0.06688597 -0.00000000 -0.06176439 -0.00000000 -0.00000000
Z -0.00000000 0.11783876 -0.00000000 -0.01071431 0.13217282
3 C X 0.05485281 0.00000000 0.02302264 0.00000000 0.00000000
Y 0.03604183 0.00000000 0.00266637 0.00000000 0.00000000
Z -0.00000000 -0.07718121 0.00000000 -0.12083103 -0.06139767
4 C X -0.05485283 -0.00000000 -0.02302272 -0.00000000 0.00000000
Y -0.03604183 -0.00000000 -0.00266638 -0.00000000 -0.00000000
Z -0.00000000 0.07718109 0.00000000 -0.12083092 -0.06139779
5 C X 0.03692910 0.00000000 0.02845604 0.00000000 -0.00000000
Y -0.04534483 -0.00000000 -0.07036305 -0.00000000 -0.00000000
Z -0.00000000 0.06477378 -0.00000000 0.12469401 -0.03990991
6 C X -0.03692910 0.00000000 -0.02845610 -0.00000000 -0.00000000
Y 0.04534486 0.00000000 0.07036304 0.00000000 0.00000000
Z -0.00000000 -0.06477391 0.00000000 0.12469416 -0.03990949
7 H X 0.10378100 0.00000000 0.11426285 0.00000000 0.00000000
Y 0.05393680 0.00000000 0.03784362 0.00000000 -0.00000000
Z 0.00000000 -0.11848724 0.00000000 -0.23482231 -0.22837843
8 H X -0.10378105 -0.00000000 -0.11426295 -0.00000000 -0.00000000
Y -0.05393682 0.00000000 -0.03784364 0.00000000 -0.00000000
Z -0.00000000 0.11848685 0.00000000 -0.23482238 -0.22837897
9 H X 0.08144553 0.00000000 0.03215180 0.00000000 -0.00000000
Y -0.08379497 -0.00000000 -0.07230112 -0.00000000 -0.00000000
Z -0.00000000 0.08383500 -0.00000000 0.28073952 -0.19305122
10 H X -0.08144555 -0.00000000 -0.03215188 -0.00000000 -0.00000000
Y 0.08379502 0.00000000 0.07230113 0.00000000 0.00000000
Z -0.00000000 -0.08383514 0.00000000 0.28074087 -0.19305120
11 C X -0.02326192 0.00000000 0.11060402 0.00000000 0.00000000
Y -0.02741397 0.00000000 0.00337613 0.00000000 0.00000000
Z 0.00000000 -0.03734935 0.00000000 0.00280222 0.04233508
12 C X 0.02326191 -0.00000000 -0.11060398 -0.00000000 0.00000000
Y 0.02741398 -0.00000000 -0.00337608 -0.00000000 0.00000000
Z 0.00000000 0.03734948 -0.00000000 0.00280215 0.04233507
13 H X 0.04916331 0.00000000 0.16132875 0.00000000 0.00000000
Y -0.00982790 0.00000000 0.01333453 0.00000000 0.00000000
Z 0.00000000 -0.26098954 0.00000000 0.01444756 -0.13627598
14 H X -0.04916335 -0.00000000 -0.16132872 -0.00000000 -0.00000000
Y 0.00982790 -0.00000000 -0.01333448 -0.00000000 0.00000000
Z 0.00000000 0.26098983 -0.00000000 0.01444749 -0.13627620
15 C X -0.11139306 -0.00000000 0.09122782 0.00000000 0.00000000
Y 0.06953979 0.00000000 0.03948662 0.00000000 0.00000000
Z -0.00000000 -0.02091408 0.00000000 -0.00073219 -0.01869730
16 C X 0.11139310 -0.00000000 -0.09122771 -0.00000000 -0.00000000
Y -0.06953983 -0.00000000 -0.03948663 -0.00000000 -0.00000000
Z 0.00000000 0.02091404 0.00000000 -0.00073218 -0.01869731
17 H X -0.22393583 -0.00000000 0.06729559 0.00000000 0.00000000
Y 0.04986040 0.00000000 0.03639878 0.00000000 0.00000000
Z -0.00000000 0.20951812 -0.00000000 -0.02914256 0.16245568
18 H X 0.22393591 -0.00000000 -0.06729536 -0.00000000 -0.00000000
Y -0.04986044 0.00000000 -0.03639877 -0.00000000 -0.00000000
Z -0.00000000 -0.20951831 0.00000000 -0.02914255 0.16245583
19 H X -0.07708198 0.00000000 0.10106946 0.00000000 0.00000000
Y 0.18601565 0.00000000 0.06790549 0.00000000 -0.00000000
Z 0.00000000 -0.23451321 0.00000000 0.02570269 -0.25370939
20 H X 0.07708200 -0.00000000 -0.10106938 -0.00000000 0.00000000
Y -0.18601575 -0.00000000 -0.06790561 0.00000000 -0.00000000
Z 0.00000000 0.23451312 0.00000000 0.02570277 -0.25370952
TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
Y 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
Z 0.00000000 0.00000000 0.00000000 -0.00000825 0.00000005
TOTAL 0.00000000 0.00000000 0.00000000 0.00000825 0.00000005
ROT. SAYVETZ X -0.00000000 -0.14450913 0.00000000 0.00001337 0.00000547
Y -0.00000000 -0.33397024 0.00000000 0.00000075 -0.00000781
Z -1.06198400 -0.00000000 -0.29719195 -0.00000000 0.00000000
TOTAL 1.06198400 0.36389423 0.29719195 0.00001339 0.00000954
16 17 18 19 20
FREQUENCY: 491.20 580.26 656.61 669.77 705.49
SYMMETRY: A A A A A
REDUCED MASS: 3.28442 2.83999 2.06184 6.90734 1.47187
IR INTENSITY: 0.04594 0.00000 0.00000 0.00000 0.01151
1 C X -0.03335676 -0.06961180 0.00000000 -0.00056962 0.00000000
Y -0.02277039 -0.03678274 -0.00000000 0.03990439 0.00000000
Z -0.00000000 -0.00000000 -0.02727182 -0.00000000 0.06785096
2 C X -0.03335689 0.06961181 -0.00000000 0.00056948 -0.00000000
Y -0.02277036 0.03678273 0.00000000 -0.03990442 0.00000000
Z 0.00000000 0.00000000 0.02727178 -0.00000000 0.06785126
3 C X -0.04840976 -0.03696160 0.00000000 -0.09880723 0.00000000
Y -0.04138911 -0.07994142 -0.00000000 0.08826977 0.00000000
Z -0.00000000 -0.00000000 0.08204948 0.00000000 0.01403914
4 C X -0.04840982 0.03696149 -0.00000000 0.09880742 0.00000000
Y -0.04138914 0.07994145 0.00000000 -0.08827001 -0.00000000
Z 0.00000000 -0.00000000 -0.08204950 -0.00000000 0.01403913
5 C X -0.05761672 -0.01219359 0.00000000 -0.12292529 0.00000000
Y -0.04244663 0.01278815 0.00000000 -0.06167736 -0.00000000
Z 0.00000000 -0.00000000 -0.07874548 -0.00000000 0.01716511
6 C X -0.05761677 0.01219346 -0.00000000 0.12292552 0.00000000
Y -0.04244673 -0.01278824 -0.00000000 0.06167744 -0.00000000
Z -0.00000000 0.00000000 0.07874546 0.00000000 0.01716546
7 H X -0.05511001 -0.04948743 -0.00000000 -0.05571618 0.00000000
Y -0.04562271 -0.08518854 -0.00000000 0.10450205 0.00000000
Z 0.00000000 0.00000000 0.11323818 0.00000000 -0.25777003
8 H X -0.05510995 0.04948737 -0.00000000 0.05571629 0.00000000
Y -0.04562269 0.08518859 0.00000000 -0.10450235 -0.00000000
Z 0.00000000 -0.00000000 -0.11323671 0.00000000 -0.25777153
9 H X -0.05618860 -0.11148494 0.00000000 -0.09619277 0.00000000
Y -0.04347048 0.09412579 0.00000000 -0.08366591 -0.00000000
Z 0.00000000 0.00000000 -0.13483010 0.00000000 -0.25405105
10 H X -0.05618873 0.11148472 -0.00000000 0.09619317 0.00000000
Y -0.04347051 -0.09412582 -0.00000000 0.08366584 -0.00000000
Z 0.00000000 0.00000000 0.13483002 0.00000000 -0.25405157
11 C X 0.01477028 0.05500298 -0.00000000 0.00394789 -0.00000000
Y 0.09695222 -0.10270401 0.00000000 -0.02121720 0.00000000
Z 0.00000000 0.00000000 0.09649592 0.00000000 -0.09513300
12 C X 0.01477042 -0.05500288 -0.00000000 -0.00394816 -0.00000000
Y 0.09695212 0.10270404 -0.00000000 0.02121745 0.00000000
Z 0.00000000 0.00000000 -0.09649599 0.00000000 -0.09513288
13 H X 0.02830745 0.03215905 -0.00000000 -0.00071356 -0.00000000
Y 0.09820048 -0.10795945 0.00000000 -0.02226913 0.00000000
Z 0.00000000 -0.00000000 -0.13005935 -0.00000000 0.14929443
14 H X 0.02830762 -0.03215892 0.00000000 0.00071332 -0.00000000
Y 0.09820038 0.10795948 -0.00000000 0.02226939 0.00000000
Z 0.00000000 0.00000000 0.13005945 0.00000000 0.14929415
15 C X 0.10396312 -0.03667792 0.00000000 -0.00892525 -0.00000000
Y 0.01714247 -0.01258887 0.00000000 -0.01558051 -0.00000000
Z -0.00000000 -0.00000000 -0.01627106 -0.00000000 0.01397226
16 C X 0.10396314 0.03667804 0.00000000 0.00892518 -0.00000000
Y 0.01714250 0.01258891 -0.00000000 0.01558051 0.00000000
Z 0.00000000 0.00000000 0.01627107 0.00000000 0.01397223
17 H X 0.27141932 -0.25107323 0.00000000 -0.04580247 0.00000000
Y 0.04651165 -0.04865132 0.00000000 -0.02165433 0.00000000
Z -0.00000000 0.00000000 0.20804960 0.00000000 -0.20892516
18 H X 0.27141909 0.25107334 0.00000000 0.04580299 0.00000000
Y 0.04651163 0.04865136 0.00000000 0.02165442 0.00000000
Z -0.00000000 -0.00000000 -0.20804975 -0.00000000 -0.20892493
19 H X 0.05745044 0.02368017 -0.00000000 -0.00038564 -0.00000000
Y -0.14478424 0.19251676 -0.00000000 0.01397118 -0.00000000
Z 0.00000000 -0.00000000 -0.35783666 -0.00000000 0.35837922
20 H X 0.05745053 -0.02368004 0.00000000 0.00038541 -0.00000000
Y -0.14478397 -0.19251671 0.00000000 -0.01397176 -0.00000000
Z 0.00000000 0.00000000 0.35783691 -0.00000000 0.35837882
TRANS. SAYVETZ X 0.00000813 -0.00000000 0.00000000 -0.00000000 -0.00000000
Y -0.00000245 -0.00000000 -0.00000000 0.00000000 -0.00000000
Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000625
TOTAL 0.00000849 0.00000000 0.00000000 0.00000000 0.00000625
ROT. SAYVETZ X 0.00000000 0.00000000 -0.01077233 -0.00000000 0.00000097
Y -0.00000000 -0.00000000 -0.04692839 -0.00000000 0.00000026
Z 0.00000063 0.16201589 -0.00000000 0.03061246 -0.00000000
TOTAL 0.00000063 0.16201589 0.04814890 0.03061246 0.00000101
21 22 23 24 25
FREQUENCY: 736.57 809.79 862.58 891.17 894.22
SYMMETRY: A A A A A
REDUCED MASS: 3.17217 3.28493 4.43249 1.25881 1.71527
IR INTENSITY: 0.10488 0.00000 0.00000 0.00000 0.61993
1 C X 0.01085082 -0.00000000 0.03589565 -0.00000000 -0.00000000
Y -0.00158831 -0.00000000 -0.00735998 -0.00000000 0.00000000
Z 0.00000000 -0.14260530 0.00000000 0.00106296 0.09677712
2 C X 0.01085073 -0.00000000 -0.03589564 0.00000000 0.00000000
Y -0.00158844 -0.00000000 0.00735994 -0.00000000 0.00000000
Z 0.00000000 0.14260553 0.00000000 -0.00105403 0.09677644
3 C X -0.07479237 0.00000000 -0.00262000 -0.00000000 -0.00000000
Y 0.03851173 -0.00000000 0.11557984 -0.00000000 -0.00000000
Z 0.00000000 0.05764623 0.00000000 0.06477729 -0.05687071
4 C X -0.07479212 0.00000000 0.00262005 -0.00000000 -0.00000000
Y 0.03851136 0.00000000 -0.11557987 0.00000000 0.00000000
Z 0.00000000 -0.05764660 -0.00000000 -0.06478252 -0.05686485
5 C X -0.07340487 -0.00000000 0.03377958 0.00000000 -0.00000000
Y 0.01451317 0.00000000 0.11774078 -0.00000000 -0.00000000
Z 0.00000000 -0.05706977 -0.00000000 0.06977560 -0.06169873
6 C X -0.07340452 -0.00000000 -0.03377957 0.00000000 0.00000000
Y 0.01451327 0.00000000 -0.11774073 0.00000000 0.00000000
Z 0.00000000 0.05706949 -0.00000000 -0.06978098 -0.06169253
7 H X -0.12498026 0.00000000 -0.09915942 -0.00000000 0.00000000
Y 0.01967203 -0.00000000 0.08735241 -0.00000000 -0.00000000
Z -0.00000000 0.15964996 0.00000000 -0.43332038 0.34822064
8 H X -0.12498007 0.00000000 0.09915937 -0.00000000 -0.00000000
Y 0.01967163 0.00000000 -0.08735247 0.00000000 0.00000000
Z -0.00000000 -0.15964607 0.00000000 0.43335208 0.34818514
9 H X -0.11305973 -0.00000000 0.10048370 0.00000000 -0.00000000
Y 0.04933543 0.00000000 0.07228450 -0.00000000 -0.00000000
Z -0.00000000 -0.15329765 0.00000000 -0.44707256 0.35503624
10 H X -0.11305961 -0.00000000 -0.10048357 0.00000000 0.00000000
Y 0.04933572 -0.00000000 -0.07228455 -0.00000000 0.00000000
Z -0.00000000 0.15329926 0.00000000 0.44710202 0.35499338
11 C X 0.10233346 0.00000000 0.05253158 -0.00000000 -0.00000000
Y -0.07293613 0.00000000 -0.03848174 0.00000000 0.00000000
Z -0.00000000 -0.06765604 -0.00000000 0.00003354 -0.04850113
12 C X 0.10233349 0.00000000 -0.05253163 0.00000000 0.00000000
Y -0.07293615 -0.00000000 0.03848177 -0.00000000 -0.00000000
Z -0.00000000 0.06765595 0.00000000 -0.00003805 -0.04850132
13 H X 0.10712464 0.00000000 0.05817424 -0.00000000 -0.00000000
Y -0.07623692 0.00000000 -0.04097282 -0.00000000 0.00000000
Z 0.00000000 0.08811741 -0.00000000 0.00140491 0.02876871
14 H X 0.10712472 -0.00000000 -0.05817431 0.00000000 0.00000000
Y -0.07623694 -0.00000000 0.04097285 0.00000000 -0.00000000
Z 0.00000000 -0.08811727 -0.00000000 -0.00140212 0.02876914
15 C X 0.04902278 -0.00000000 0.03449558 -0.00000000 -0.00000000
Y 0.00664089 -0.00000000 0.00137631 0.00000000 -0.00000000
Z -0.00000000 0.00614207 0.00000000 -0.00161799 0.00147146
16 C X 0.04902279 0.00000000 -0.03449561 0.00000000 0.00000000
Y 0.00664092 -0.00000000 -0.00137631 0.00000000 0.00000000
Z 0.00000000 -0.00614205 0.00000000 0.00161814 0.00147131
17 H X -0.14718361 0.00000000 -0.09787460 0.00000000 0.00000000
Y -0.02426534 -0.00000000 -0.01972922 0.00000000 -0.00000000
Z -0.00000000 -0.11487705 -0.00000000 -0.01162120 -0.05830512
18 H X -0.14718363 -0.00000000 0.09787466 0.00000000 -0.00000000
Y -0.02426531 -0.00000000 0.01972923 0.00000000 0.00000000
Z -0.00000000 0.11487697 0.00000000 0.01161571 -0.05830639
19 H X 0.11128393 -0.00000000 0.08115018 -0.00000000 -0.00000000
Y 0.20841875 -0.00000000 0.15250238 -0.00000000 -0.00000000
Z 0.00000000 0.22523199 -0.00000000 0.01812676 0.14570728
20 H X 0.11128396 0.00000000 -0.08115024 0.00000000 0.00000000
Y 0.20841885 0.00000000 -0.15250249 -0.00000000 0.00000000
Z 0.00000000 -0.22523189 -0.00000000 -0.01811315 0.14570962
TRANS. SAYVETZ X 0.00000201 0.00000000 -0.00000000 0.00000000 -0.00000000
Y 0.00000430 -0.00000000 -0.00000000 0.00000000 -0.00000000
Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000699
TOTAL 0.00000475 0.00000000 0.00000000 0.00000000 0.00000699
ROT. SAYVETZ X 0.00000000 -0.00558840 -0.00000000 -0.04752908 0.00000357
Y -0.00000000 -0.00144415 0.00000000 -0.02945350 -0.00000217
Z -0.00000132 0.00000000 0.02229759 0.00000000 -0.00000000
TOTAL 0.00000132 0.00577198 0.02229759 0.05591531 0.00000418
26 27 28 29 30
FREQUENCY: 979.89 979.99 1015.16 1033.91 1069.07
SYMMETRY: A A A A A
REDUCED MASS: 1.36464 1.36722 1.26448 1.33729 2.86436
IR INTENSITY: 0.00000 0.85920 0.00000 0.00032 0.00721
1 C X 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.02252191
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00586217
Z 0.00362294 -0.00481676 0.01832032 0.00035930 0.00000000
2 C X 0.00000000 -0.00000000 -0.00000000 0.00000000 0.02252187
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.00586223
Z -0.00362337 -0.00481640 -0.01831980 0.00035894 -0.00000000
3 C X 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00084862
Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.12253807
Z 0.00014971 -0.00043417 -0.06696629 -0.07541032 -0.00000000
4 C X 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00084848
Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.12253792
Z -0.00014975 -0.00043413 0.06696632 -0.07540967 0.00000000
5 C X -0.00000000 0.00000000 0.00000000 -0.00000000 -0.03393351
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207056
Z -0.00099241 0.00365803 0.06563611 0.07424855 0.00000000
6 C X -0.00000000 0.00000000 0.00000000 0.00000000 -0.03393347
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.11207048
Z 0.00099274 0.00365793 -0.06563677 0.07424836 0.00000000
7 H X -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.16570039
Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.18976441
Z -0.00272487 0.00620548 0.44782596 0.43316297 0.00000000
8 H X 0.00000000 -0.00000000 -0.00000000 0.00000000 0.16570074
Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.18976435
Z 0.00272540 0.00620497 -0.44782517 0.43316113 -0.00000000
9 H X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.12232929
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.24572793
Z 0.01147166 -0.01936314 -0.42871935 -0.41785536 -0.00000000
10 H X -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.12232923
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.24572773
Z -0.01147339 -0.01936194 0.42872178 -0.41785608 0.00000000
11 C X 0.00000000 0.00000000 0.00000000 -0.00000000 0.00035456
Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00102649
Z 0.03579514 0.03636501 0.01005642 -0.00059249 0.00000000
12 C X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00035453
Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00102646
Z -0.03579177 0.03636832 -0.01005662 -0.00059255 -0.00000000
13 H X 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00973381
Y 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00183654
Z -0.01529918 -0.01545071 0.02027498 -0.00330369 -0.00000000
14 H X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00973366
Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00183654
Z 0.01529757 -0.01545195 -0.02027489 -0.00330359 -0.00000000
15 C X 0.00000000 0.00000000 0.00000000 0.00000000 -0.01381957
Y -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00458581
Z -0.10295238 -0.10294026 -0.00178769 0.00257769 -0.00000000
16 C X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.01381954
Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00458579
Z 0.10294285 -0.10294978 0.00178772 0.00257770 -0.00000000
17 H X -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.04151527
Y 0.00000000 0.00000000 -0.00000000 -0.00000000 0.01328204
Z 0.42419428 0.42413980 0.02658592 -0.02006340 0.00000000
18 H X -0.00000000 0.00000000 -0.00000000 -0.00000000 0.04151514
Y -0.00000000 0.00000000 -0.00000000 -0.00000000 0.01328199
Z -0.42415513 0.42417913 -0.02658622 -0.02006350 0.00000000
19 H X 0.00000000 0.00000000 0.00000000 0.00000000 -0.03297254
Y 0.00000000 0.00000000 0.00000000 0.00000000 -0.05636946
Z 0.41739985 0.41613545 -0.02683520 -0.00602304 0.00000000
20 H X 0.00000000 -0.00000000 0.00000000 0.00000000 -0.03297246
Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.05636930
Z -0.41736125 0.41617399 0.02683561 -0.00602292 0.00000000
TRANS. SAYVETZ X 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000228
Y -0.00000000 0.00000000 0.00000000 0.00000000 0.00000041
Z 0.00000000 0.00000785 0.00000000 -0.00000176 0.00000000
TOTAL 0.00000000 0.00000785 0.00000000 0.00000176 0.00000232
ROT. SAYVETZ X 0.00367084 -0.00000036 -0.01750043 0.00000214 -0.00000000
Y -0.00434559 0.00000019 0.01218713 0.00000032 0.00000000
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000062
TOTAL 0.00568851 0.00000041 0.02132583 0.00000216 0.00000062
31 32 33 34 35
FREQUENCY: 1104.86 1107.61 1107.77 1112.40 1199.63
SYMMETRY: A A A A A
REDUCED MASS: 1.44211 1.09008 1.09147 1.49853 1.35298
IR INTENSITY: 0.21541 0.31354 0.00000 0.00000 0.03120
1 C X -0.02714137 -0.00000000 0.00000000 -0.05380751 -0.04587682
Y 0.04735000 0.00000000 -0.00000000 0.01985838 -0.02839608
Z 0.00000000 -0.00096854 -0.00199607 -0.00000000 0.00000000
2 C X -0.02714223 -0.00000000 0.00000000 0.05380708 -0.04587671
Y 0.04735029 0.00000000 -0.00000000 -0.01985759 -0.02839605
Z 0.00000000 -0.00097061 0.00199511 0.00000000 0.00000000
3 C X 0.01893114 0.00000000 0.00000000 -0.02690572 -0.04642714
Y -0.02615666 -0.00000000 -0.00000000 0.02002920 0.02429641
Z 0.00000000 -0.00305773 -0.00256377 0.00000000 -0.00000000
4 C X 0.01893072 0.00000000 -0.00000000 0.02690603 -0.04642711
Y -0.02615638 -0.00000000 0.00000000 -0.02002969 0.02429647
Z 0.00000000 -0.00306031 0.00256067 -0.00000000 -0.00000000
5 C X -0.00329412 -0.00000000 -0.00000000 0.01835681 0.07076939
Y -0.04248348 -0.00000000 0.00000000 0.03894971 0.02024681
Z -0.00000000 0.00311730 -0.00219248 -0.00000000 0.00000000
6 C X -0.00329385 -0.00000000 -0.00000000 -0.01835686 0.07076929
Y -0.04248284 -0.00000000 0.00000000 -0.03895035 0.02024677
Z -0.00000000 0.00311506 0.00219562 0.00000000 0.00000000
7 H X 0.16605102 0.00000000 -0.00000000 -0.05582190 -0.32898441
Y 0.02515823 0.00000000 -0.00000000 0.01396222 -0.07121776
Z -0.00000000 0.00490548 0.02504879 -0.00000000 0.00000000
8 H X 0.16605037 0.00000000 -0.00000000 0.05582457 -0.32898440
Y 0.02515851 0.00000000 -0.00000000 -0.01396189 -0.07121775
Z -0.00000000 0.00493089 -0.02504382 0.00000000 0.00000000
9 H X -0.00652925 0.00000000 -0.00000000 -0.02987913 0.40962982
Y -0.04685412 -0.00000000 0.00000000 0.08613813 -0.24815718
Z 0.00000000 0.00339238 -0.01705840 0.00000000 -0.00000000
10 H X -0.00652973 -0.00000000 -0.00000000 0.02987888 0.40962951
Y -0.04685275 -0.00000000 0.00000000 -0.08613872 -0.24815704
Z 0.00000000 0.00337502 0.01706193 0.00000000 -0.00000000
11 C X -0.02768123 -0.00000000 0.00000000 0.02350310 -0.00650597
Y 0.04450991 0.00000000 -0.00000000 -0.04210376 0.00516233
Z 0.00000000 -0.05826399 0.05869402 -0.00000000 0.00000000
12 C X -0.02768085 -0.00000000 0.00000000 -0.02350353 -0.00650595
Y 0.04450923 0.00000000 -0.00000000 0.04210447 0.00516232
Z 0.00000000 -0.05820442 -0.05875315 -0.00000000 -0.00000000
13 H X -0.28565681 -0.00000000 0.00000000 0.26648865 -0.02216070
Y -0.01449956 -0.00000000 0.00000000 0.01469298 0.00021219
Z -0.00000000 0.55317490 -0.55216217 0.00000000 -0.00000000
14 H X -0.28565261 -0.00000000 0.00000000 -0.26649322 -0.02216065
Y -0.01449935 -0.00000000 0.00000000 -0.01469324 0.00021218
Z -0.00000000 0.55261422 0.55272333 0.00000000 0.00000000
15 C X 0.06008607 0.00000000 -0.00000000 -0.07118642 0.02132050
Y -0.03877582 -0.00000000 0.00000000 0.03512085 -0.00233292
Z -0.00000000 0.00460667 -0.00469271 0.00000000 0.00000000
16 C X 0.06008492 0.00000000 -0.00000000 0.07118737 0.02132054
Y -0.03877526 -0.00000000 0.00000000 -0.03512147 -0.00233291
Z -0.00000000 0.00460193 0.00469741 -0.00000000 -0.00000000
17 H X -0.29006796 -0.00000000 0.00000000 0.28271998 -0.03296644
Y -0.09436697 -0.00000000 0.00000000 0.09038339 -0.00986436
Z -0.00000000 0.31411481 -0.31280349 0.00000000 -0.00000000
18 H X -0.29006344 -0.00000000 0.00000000 -0.28272460 -0.03296646
Y -0.09436552 -0.00000000 0.00000000 -0.09038488 -0.00986436
Z -0.00000000 0.31379703 0.31312199 0.00000000 0.00000000
19 H X 0.16735547 0.00000000 -0.00000000 -0.18500071 0.05449690
Y 0.31577834 0.00000000 -0.00000000 -0.33701663 0.10307501
Z 0.00000000 -0.22583962 0.22473008 -0.00000000 0.00000000
20 H X 0.16735250 0.00000000 -0.00000000 0.18500336 0.05449696
Y 0.31577294 0.00000000 -0.00000000 0.33702164 0.10307509
Z 0.00000000 -0.22561151 -0.22495927 -0.00000000 -0.00000000
TRANS. SAYVETZ X 0.00000562 -0.00000000 -0.00000000 0.00000000 0.00000252
Y -0.00000389 0.00000000 -0.00000000 -0.00000000 -0.00000233
Z 0.00000000 0.00000158 0.00000000 0.00000000 -0.00000000
TOTAL 0.00000683 0.00000158 0.00000000 0.00000000 0.00000344
ROT. SAYVETZ X 0.00000000 0.00000693 -0.01340439 -0.00000000 -0.00000000
Y 0.00000000 0.00001155 -0.02172516 -0.00000000 0.00000000
Z 0.00000018 -0.00000000 -0.00000000 0.01171728 0.00000011
TOTAL 0.00000018 0.00001347 0.02552764 0.01171728 0.00000011
36 37 38 39 40
FREQUENCY: 1256.51 1281.74 1296.04 1348.24 1395.13
SYMMETRY: A A A A A
REDUCED MASS: 1.23834 2.29237 2.83372 5.55804 1.41267
IR INTENSITY: 0.00000 0.00058 0.00000 0.20093 0.00000
1 C X -0.06509513 0.12911575 -0.12778515 -0.03242438 0.01123087
Y 0.00501379 0.03800682 -0.00333812 0.12557159 -0.08315203
Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
2 C X 0.06509438 0.12911609 0.12778518 -0.03242448 -0.01123081
Y -0.00501416 0.03800671 0.00333829 0.12557139 0.08315256
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
3 C X 0.02441879 -0.04807503 -0.05751513 -0.08346063 -0.01358019
Y 0.03744968 0.00237214 0.03712391 -0.05425149 -0.00825394
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
4 C X -0.02441846 -0.04807516 0.05751500 -0.08346084 0.01358005
Y -0.03744957 0.00237186 -0.03712402 -0.05425162 0.00825367
Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
5 C X -0.00689889 0.01904176 0.06930512 0.06732173 -0.03680318
Y 0.03093631 -0.05537763 -0.00219314 -0.04761790 0.01410238
Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
6 C X 0.00689872 0.01904180 -0.06930504 0.06732169 0.03680317
Y -0.03093600 -0.05537774 0.00219306 -0.04761784 -0.01410254
Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
7 H X 0.41811644 -0.33555690 -0.10462545 0.15887493 0.37048054
Y 0.18691447 -0.10651886 0.03315007 0.03358199 0.13294614
Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
8 H X -0.41811440 -0.33555898 0.10462581 0.15887591 -0.37048029
Y -0.18691373 -0.10651991 -0.03314999 0.03358232 -0.13294635
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
9 H X -0.30329453 -0.11770487 0.24163282 0.04382830 0.27044353
Y 0.27699392 0.05719707 -0.13092004 -0.03062764 -0.24158777
Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
10 H X 0.30329533 -0.11770255 -0.24163318 0.04383000 -0.27044314
Y -0.27699437 0.05719507 0.13092030 -0.03062899 0.24158724
Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
11 C X -0.02230100 -0.01863689 -0.03069656 0.03271386 0.02783336
Y 0.02524957 0.03027818 0.04483220 -0.04371292 -0.04595838
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
12 C X 0.02230107 -0.01863674 0.03069658 0.03271391 -0.02783319
Y -0.02524969 0.03027799 -0.04483224 -0.04371297 0.04595811
Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
13 H X -0.11576701 -0.21170505 -0.22335819 0.05994402 -0.14259617
Y 0.00778418 -0.00712660 0.00846831 -0.04206473 -0.09020016
Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
14 H X 0.11576814 -0.21170443 0.22335839 0.05994384 0.14259461
Y -0.00778409 -0.00712671 -0.00846831 -0.04206483 0.09019948
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
15 C X -0.00049186 -0.01836587 -0.01506753 -0.01253562 -0.00980240
Y -0.00814382 -0.00509538 -0.01719475 0.02392846 0.03473337
Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 C X 0.00049200 -0.01836589 0.01506750 -0.01253570 0.00980234
Y 0.00814382 -0.00509531 0.01719478 0.02392849 -0.03473311
Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
17 H X -0.05502858 -0.04959610 -0.09107884 0.10953289 0.14381900
Y -0.01822759 -0.01250672 -0.03283339 0.04590414 0.06390032
Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
18 H X 0.05502873 -0.04959568 0.09107898 0.10953307 -0.14381809
Y 0.01822761 -0.01250657 0.03283344 0.04590421 -0.06389987
Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
19 H X -0.00020060 -0.03651431 -0.01513794 -0.03419464 -0.02510851
Y -0.00226570 -0.05230218 -0.00149771 -0.05344163 -0.02455487
Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
20 H X 0.00020088 -0.03651435 0.01513784 -0.03419479 0.02510832
Y 0.00226609 -0.05230218 0.00149753 -0.05344182 0.02455463
Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
TRANS. SAYVETZ X -0.00000000 0.00001036 0.00000000 0.00001734 0.00000000
Y 0.00000000 -0.00000354 0.00000000 -0.00000472 -0.00000000
Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
TOTAL 0.00000000 0.00001095 0.00000000 0.00001797 0.00000000
ROT. SAYVETZ X -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
Y -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
Z 0.03887116 -0.00000127 -0.02923332 -0.00000074 -0.03101603
TOTAL 0.03887116 0.00000127 0.02923332 0.00000074 0.03101603
41 42 43 44 45
FREQUENCY: 1428.03 1432.07 1510.05 1569.61 1579.35
SYMMETRY: A A A A A
REDUCED MASS: 1.33758 1.26445 2.60552 1.30531 1.28974
IR INTENSITY: 0.21102 0.00000 0.44682 0.00000 0.01619
1 C X 0.01070153 0.00266196 -0.00672166 -0.02664344 0.01667757
Y 0.01391548 0.03351626 -0.08639135 0.02016951 0.03772183
Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
2 C X 0.01070149 -0.00266186 -0.00672174 0.02664378 0.01667713
Y 0.01391622 -0.03351631 -0.08639097 -0.02016892 0.03772214
Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
3 C X -0.02756009 0.01528377 -0.07749735 -0.02474909 0.03449049
Y 0.00262831 0.00927616 0.04473993 -0.01197626 0.00122099
Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 C X -0.02755985 -0.01528410 -0.07749733 0.02474957 0.03449016
Y 0.00262843 -0.00927601 0.04473983 0.01197625 0.00122080
Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
5 C X 0.02296054 0.00973728 0.09978561 0.00273157 -0.02027700
Y -0.01414158 -0.01120758 -0.01008425 0.01548796 -0.02191878
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
6 C X 0.02296078 -0.00973693 0.09978559 -0.00273192 -0.02027700
Y -0.01414174 0.01120745 -0.01008413 -0.01548827 -0.02191851
Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
7 H X 0.00206852 -0.18074948 0.13611143 0.04495245 -0.11856490
Y 0.01546726 -0.06267146 0.13966209 0.01383114 -0.05894523
Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000
8 H X 0.00206506 0.18074942 0.13611094 -0.04495408 -0.11856430
Y 0.01546602 0.06267178 0.13966182 -0.01383200 -0.05894510
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
9 H X -0.02824703 -0.13167028 -0.19045088 0.03075886 -0.03976318
Y 0.02903761 0.10540029 0.24425253 -0.00302674 -0.01385063
Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
10 H X -0.02824944 0.13166971 -0.19045114 -0.03075934 -0.03976262
Y 0.02903964 -0.10539962 0.24425284 0.00302642 -0.01385075
Z 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
11 C X -0.01125916 0.00291565 -0.04212287 -0.08524026 -0.06892310
Y 0.06327100 -0.05320212 -0.00090236 -0.02463591 -0.02870988
Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
12 C X -0.01125918 -0.00291582 -0.04212292 0.08523918 -0.06892442
Y 0.06327048 0.05320299 -0.00090231 0.02463545 -0.02871025
Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
13 H X 0.48771199 -0.47014886 -0.04018880 0.18482297 0.22033834
Y 0.18951869 -0.17276318 -0.00320796 0.03542285 0.03627801
Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
14 H X 0.48770610 0.47015513 -0.04018928 -0.18481964 0.22034131
Y 0.18951672 0.17276571 -0.00320800 -0.03542234 0.03627862
Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
15 C X -0.01065397 0.01463522 0.02189886 0.00052219 -0.00838171
Y -0.07189391 0.06714184 0.00791980 -0.01933265 -0.02266948
Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 C X -0.01065377 -0.01463533 0.02189891 -0.00052232 -0.00838172
Y -0.07189315 -0.06714280 0.00791982 0.01933231 -0.02266981
Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
17 H X -0.26455321 0.23585175 0.08602453 0.36464760 0.36375157
Y -0.12512546 0.11436113 0.02383511 0.05163533 0.04833165
Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
18 H X -0.26455064 -0.23585529 0.08602437 -0.36464189 0.36375717
Y -0.12512418 -0.11436280 0.02383510 -0.05163455 0.04833241
Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
19 H X -0.00871724 0.01439940 0.06396148 0.14365388 0.12688630
Y -0.03483649 0.03672856 0.12790736 0.42170661 0.39724720
Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000
20 H X -0.00871702 -0.01439945 0.06396151 -0.14365191 0.12688851
Y -0.03483599 -0.03672890 0.12790733 -0.42170042 0.39725373
Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
TRANS. SAYVETZ X 0.00000316 0.00000000 0.00000310 0.00000000 0.00000201
Y -0.00000271 -0.00000000 -0.00000085 0.00000000 0.00000033
Z 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
TOTAL 0.00000416 0.00000000 0.00000321 0.00000000 0.00000203
ROT. SAYVETZ X 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
Y 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
Z -0.00000055 0.04082673 -0.00000062 -0.00807045 0.00000011
TOTAL 0.00000055 0.04082673 0.00000062 0.00807045 0.00000011
46 47 48 49 50
FREQUENCY: 1636.51 1689.86 1735.40 1816.76 1817.98
SYMMETRY: A A A A A
REDUCED MASS: 2.50256 5.09259 5.66383 3.88875 3.86293
IR INTENSITY: 0.36082 0.00000 0.00000 0.00000 0.03544
1 C X 0.10258341 0.01193993 -0.08092384 0.01054080 -0.02449562
Y -0.02512434 0.13445271 0.00151277 0.02985690 -0.01417428
Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
2 C X 0.10258359 -0.01194012 0.08092359 -0.01054247 -0.02449492
Y -0.02512463 -0.13445269 -0.00151273 -0.02985784 -0.01417227
Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
3 C X -0.07507090 -0.04843075 0.12685118 0.01686455 -0.00544509
Y -0.04969421 -0.07374147 0.01739613 -0.01011684 0.00445374
Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000
4 C X -0.07507119 0.04843069 -0.12685100 -0.01686492 -0.00544393
Y -0.04969412 0.07374161 -0.01739594 0.01011716 0.00445306
Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
5 C X -0.04148127 -0.03198308 -0.10987200 -0.02039773 0.00978725
Y 0.07198610 0.09134938 0.04252140 0.02120232 0.00013995
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 C X -0.04148090 0.03198337 0.10987216 0.02039844 0.00978587
Y 0.07198585 -0.09134960 -0.04252165 -0.02120236 0.00014137
Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000
7 H X 0.28591767 0.12502502 -0.13906102 -0.00286320 0.00672564
Y 0.07509889 -0.02075303 -0.08639068 -0.02109552 0.01131561
Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
8 H X 0.28591809 -0.12502518 0.13906017 0.00286360 0.00672543
Y 0.07509934 0.02075315 0.08639057 0.02109630 0.01131418
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
9 H X 0.23111135 0.14307449 0.08366959 0.01367463 -0.01841701
Y -0.13848553 -0.03906034 -0.12547674 -0.00478475 0.02698570
Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
10 H X 0.23111104 -0.14307523 -0.08367035 -0.01367599 -0.01841611
Y -0.13848519 0.03906097 0.12547713 0.00478665 0.02698538
Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000
11 C X -0.02354564 -0.01370254 -0.02146281 0.10911919 0.11343634
Y 0.01240770 0.00428176 -0.00421967 0.07138679 0.07077273
Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
12 C X -0.02354562 0.01370252 0.02146282 -0.10911158 0.11344369
Y 0.01240765 -0.00428180 0.00421966 -0.07138202 0.07077752
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
13 H X -0.01686698 -0.07403345 0.02498683 -0.14526742 -0.14182025
Y 0.01745612 -0.01190209 0.00640090 0.02848321 0.02757698
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
14 H X -0.01686667 0.07403356 -0.02498674 0.14525798 -0.14183010
Y 0.01745615 0.01190209 -0.00640090 -0.02848129 0.02757883
Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
15 C X -0.01132049 0.02473097 0.00790210 -0.09254958 -0.09395695
Y -0.01302208 0.01721130 0.00522821 -0.07666162 -0.07724456
Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
16 C X -0.01132053 -0.02473093 -0.00790208 0.09254326 -0.09396317
Y -0.01302212 -0.01721127 -0.00522820 0.07665641 -0.07724970
Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
17 H X 0.06346095 -0.10712895 -0.02278684 0.19720225 0.20052956
Y -0.00084257 -0.00347851 0.00159737 -0.04706451 -0.04719916
Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
18 H X 0.06346138 0.10712895 0.02278683 -0.19718879 0.20054284
Y -0.00084253 0.00347853 -0.00159735 0.04706131 -0.04720230
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
19 H X 0.01784405 -0.00271975 0.00374681 -0.03744874 -0.03900305
Y 0.08781649 -0.08074605 -0.01179029 0.17262877 0.17243609
Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
20 H X 0.01784415 0.00271978 -0.00374679 0.03744613 -0.03900557
Y 0.08781689 0.08074604 0.01179026 -0.17261715 0.17244767
Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
TRANS. SAYVETZ X 0.00000042 0.00000000 -0.00000000 -0.00000000 -0.00000156
Y 0.00000004 -0.00000000 -0.00000000 0.00000000 0.00000070
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
TOTAL 0.00000042 0.00000000 0.00000000 0.00000000 0.00000171
ROT. SAYVETZ X 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
Y -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
Z -0.00000048 0.00482963 0.02201597 0.01947551 -0.00000051
TOTAL 0.00000048 0.00482963 0.02201597 0.01947551 0.00000051
51 52 53 54 55
FREQUENCY: 3394.75 3395.47 3433.64 3433.69 3448.46
SYMMETRY: A A A A A
REDUCED MASS: 1.06299 1.06294 1.09787 1.09789 1.09193
IR INTENSITY: 2.33422 0.00000 0.08836 0.00000 0.02923
1 C X 0.00001409 -0.00004547 -0.00159362 0.00158300 0.00218606
Y -0.00014421 0.00013251 0.00041147 -0.00036520 0.00112086
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 C X 0.00001408 0.00004547 -0.00159083 -0.00158580 0.00218603
Y -0.00014420 -0.00013252 0.00041082 0.00036593 0.00112082
Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
3 C X 0.00009430 0.00009850 0.00081113 -0.00093116 0.01774561
Y -0.00080279 0.00035185 -0.00230825 0.00251649 -0.05148508
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
4 C X 0.00009430 -0.00009849 0.00080949 0.00093260 0.01774536
Y -0.00080278 -0.00035188 -0.00230382 -0.00252059 -0.05148434
Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
5 C X 0.00067033 0.00041466 0.00003540 -0.00049407 0.01225983
Y 0.00097905 0.00084155 0.00069834 -0.00038274 0.01932775
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
6 C X 0.00067035 -0.00041463 0.00003453 0.00049414 0.01225969
Y 0.00097908 -0.00084151 0.00069766 0.00038397 0.01932755
Z 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
7 H X -0.00297316 0.00081727 -0.00850068 0.00973150 -0.21259645
Y 0.00916032 -0.00277910 0.02660023 -0.02949997 0.57900465
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
8 H X -0.00297313 -0.00081740 -0.00848357 -0.00974659 -0.21259347
Y 0.00916022 0.00277952 0.02654833 0.02954716 0.57899636
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
9 H X -0.00658524 -0.00411484 -0.00465505 0.00322169 -0.16976984
Y -0.00889960 -0.00585330 -0.00598213 0.00440292 -0.21012696
Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
10 H X -0.00658539 0.00411456 -0.00464935 -0.00322995 -0.16976797
Y -0.00889982 0.00585293 -0.00597434 -0.00441354 -0.21012466
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
11 C X 0.00793175 0.00788679 0.00960065 0.00965074 -0.00044837
Y -0.01092550 -0.01082397 -0.05765724 -0.05780033 0.00280263
Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
12 C X 0.00793206 -0.00788647 0.00961765 -0.00963379 -0.00044838
Y -0.01092594 0.01082355 -0.05775907 0.05769857 0.00280264
Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
13 H X -0.03977218 -0.03941336 -0.14715156 -0.14752800 0.00619136
Y 0.17404800 0.17206742 0.62983584 0.63145519 -0.03004267
Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
14 H X -0.03977378 0.03941183 -0.14741150 0.14726831 0.00619137
Y 0.17405496 -0.17206068 0.63094831 -0.63034355 -0.03004273
Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
15 C X -0.03622728 -0.03627166 0.01032456 0.01018533 0.00033275
Y -0.02938918 -0.02937012 0.01385122 0.01378764 -0.00026130
Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 C X -0.03622871 0.03627022 0.01034252 -0.01016712 0.00033274
Y -0.02939034 0.02936895 0.01387552 -0.01376320 -0.00026130
Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
17 H X -0.07948417 -0.07956485 0.02777724 0.02754653 0.00066189
Y 0.44814957 0.44868935 -0.14445663 -0.14314306 -0.00132130
Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000
18 H X -0.07948731 0.07956170 0.02782579 -0.02749752 0.00066188
Y 0.44816731 -0.44867160 -0.14470892 0.14288821 -0.00132127
Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000
19 H X 0.45645258 0.45685575 -0.09585363 -0.09420943 -0.00640871
Y -0.14282015 -0.14305116 0.02987264 0.02934766 0.00177311
Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
20 H X 0.45647061 -0.45683764 -0.09601972 0.09404037 -0.00640864
Y -0.14282579 0.14304550 0.02992438 -0.02929498 0.00177309
Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
TRANS. SAYVETZ X -0.00000021 0.00000000 -0.00000117 -0.00000000 0.00000010
Y -0.00000025 -0.00000000 0.00000069 0.00000000 0.00000028
Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
TOTAL 0.00000033 0.00000000 0.00000136 0.00000000 0.00000030
ROT. SAYVETZ X -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Y -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
Z -0.00000002 0.00130424 -0.00000218 0.00245633 0.00000005
TOTAL 0.00000002 0.00130424 0.00000218 0.00245633 0.00000005
56 57 58 59 60
FREQUENCY: 3451.95 3471.76 3474.72 3546.78 3546.79
SYMMETRY: A A A A A
REDUCED MASS: 1.09194 1.09794 1.09875 1.11819 1.11818
IR INTENSITY: 0.00000 0.13053 0.00000 0.00083 0.00000
1 C X -0.00161523 0.00003284 0.00207555 -0.00031310 0.00031649
Y -0.00257608 0.00374378 -0.00145971 -0.00015031 0.00015840
Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
2 C X 0.00161526 0.00003290 -0.00207555 -0.00031250 -0.00031708
Y 0.00257609 0.00374375 0.00145979 -0.00015002 -0.00015869
Z -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
3 C X -0.01812143 0.01139890 0.01097012 0.00001286 0.00007112
Y 0.05157356 -0.02264495 -0.02280028 0.00004691 -0.00009645
Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
4 C X 0.01812166 0.01139919 -0.01096988 0.00001299 -0.00007110
Y -0.05157422 -0.02264559 0.02279981 0.00004673 0.00009654
Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
5 C X -0.01229974 -0.03610825 -0.03622428 -0.00019523 -0.00030027
Y -0.01864653 -0.04209695 -0.04247256 -0.00024656 -0.00034409
Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 C X 0.01229998 -0.03610907 0.03622341 -0.00019579 0.00029990
Y 0.01864687 -0.04209791 0.04247155 -0.00024721 0.00034362
Z -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
7 H X 0.21347607 -0.09386032 -0.09186252 0.00011984 -0.00027814
Y -0.58025788 0.25067077 0.24706682 -0.00000707 0.00068396
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
8 H X -0.21347886 -0.09386291 0.09186057 0.00011932 0.00027837
Y 0.58026531 0.25067772 -0.24706155 -0.00000579 -0.00068397
Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
9 H X 0.16829912 0.39064962 0.39135911 0.00288850 0.00387480
Y 0.20700752 0.47677737 0.47803322 0.00407332 0.00521750
Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
10 H X -0.16830221 0.39065847 -0.39134970 0.00289578 -0.00386933
Y -0.20701136 0.47678825 -0.47802178 0.00408313 -0.00520980
Z -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
11 C X -0.00051482 -0.00016628 0.00008473 0.00068975 0.00069007
Y 0.00253800 -0.00006823 -0.00098131 -0.00314823 -0.00316965
Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
12 C X 0.00051481 -0.00016628 -0.00008474 0.00069105 -0.00068877
Y -0.00253795 -0.00006827 0.00098130 -0.00315420 0.00316371
Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
13 H X 0.00655140 0.00139083 -0.00079191 -0.00658107 -0.00661994
Y -0.02891022 -0.00275932 0.00827379 0.03650794 0.03669376
Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
14 H X -0.00655129 0.00139079 0.00079192 -0.00659353 0.00660753
Y 0.02890967 -0.00275902 -0.00827373 0.03657699 -0.03662490
Z -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
15 C X -0.00068132 -0.00074885 -0.00071563 0.04396297 0.04404078
Y -0.00037589 0.00021224 0.00045613 -0.05037728 -0.05046954
Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 C X 0.00068132 -0.00074886 0.00071561 0.04404587 -0.04395788
Y 0.00037589 0.00021225 -0.00045612 -0.05047228 0.05037454
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
17 H X -0.00141743 -0.00132740 -0.00083981 -0.07784763 -0.07799725
Y 0.00552796 0.00233581 -0.00041673 0.46832856 0.46923553
Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
18 H X 0.00141744 -0.00132742 0.00083978 -0.07799443 0.07785044
Y -0.00552795 0.00233580 0.00041677 0.46921176 -0.46835233
Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
19 H X 0.00547855 0.00786203 0.00853186 -0.44435954 -0.44515543
Y -0.00181229 -0.00244476 -0.00240594 0.13258071 0.13280826
Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
20 H X -0.00547864 0.00786220 -0.00853165 -0.44519747 0.44431747
Y 0.00181232 -0.00244480 0.00240587 0.13283069 -0.13255825
Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
TRANS. SAYVETZ X -0.00000000 -0.00000049 0.00000000 0.00000002 0.00000000
Y 0.00000000 -0.00000095 -0.00000000 -0.00000047 -0.00000000
Z 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
TOTAL 0.00000000 0.00000107 0.00000000 0.00000047 0.00000000
ROT. SAYVETZ X -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
Y -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
Z -0.00084862 0.00000007 -0.00132464 -0.00000282 0.00297695
TOTAL 0.00084862 0.00000007 0.00132464 0.00000282 0.00297695
REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).
NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)
MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS.
1 28.332 A 4.490025 0.000000
2 23.634 A 3.185077 0.000000
3 9.147 A 4.670680 0.000000
4 0.003 A 6.503952 0.000000
5 0.003 A 6.503907 0.000000
6 0.001 A 6.503914 0.000000
7 47.871 A 3.182973 0.000702
8 81.183 A 2.511145 0.000000
9 152.297 A 2.120399 0.008077
10 183.707 A 3.413712 0.006321
11 266.069 A 3.239193 0.000000
12 300.254 A 2.337013 0.000000
13 407.106 A 4.825311 0.000000
14 422.258 A 3.013007 0.002201
15 467.260 A 2.234826 0.139819
16 491.202 A 3.284418 0.045943
17 580.255 A 2.839985 0.000000
18 656.605 A 2.061838 0.000000
19 669.766 A 6.907343 0.000000
20 705.494 A 1.471875 0.011507
21 736.569 A 3.172167 0.104884
22 809.793 A 3.284932 0.000000
23 862.579 A 4.432485 0.000000
24 891.166 A 1.258806 0.000000
25 894.222 A 1.715269 0.619935
26 979.888 A 1.364639 0.000000
27 979.989 A 1.367222 0.859195
28 1015.163 A 1.264479 0.000000
29 1033.905 A 1.337295 0.000324
30 1069.067 A 2.864363 0.007206
31 1104.864 A 1.442105 0.215411
32 1107.614 A 1.090082 0.313539
33 1107.768 A 1.091469 0.000000
34 1112.397 A 1.498528 0.000000
35 1199.631 A 1.352979 0.031203
36 1256.508 A 1.238339 0.000000
37 1281.738 A 2.292372 0.000585
38 1296.040 A 2.833716 0.000000
39 1348.241 A 5.558038 0.200928
40 1395.133 A 1.412669 0.000000
41 1428.028 A 1.337581 0.211023
42 1432.075 A 1.264452 0.000000
43 1510.052 A 2.605521 0.446823
44 1569.611 A 1.305313 0.000000
45 1579.346 A 1.289740 0.016193
46 1636.507 A 2.502560 0.360818
47 1689.860 A 5.092593 0.000000
48 1735.404 A 5.663835 0.000000
49 1816.764 A 3.888752 0.000000
50 1817.982 A 3.862933 0.035437
51 3394.750 A 1.062990 2.334222
52 3395.465 A 1.062939 0.000000
53 3433.643 A 1.097869 0.088357
54 3433.687 A 1.097891 0.000000
55 3448.460 A 1.091933 0.029231
56 3451.950 A 1.091935 0.000000
57 3471.758 A 1.097941 0.130527
58 3474.718 A 1.098754 0.000000
59 3546.776 A 1.118194 0.000829
60 3546.788 A 1.118180 0.000000
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
390.81900 2631.73138 3022.55038
THE ROTATIONAL SYMMETRY NUMBER IS 1.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
4.61361 0.68513 0.59655
7 - 60 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY.
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.177076 HARTREE/MOLECULE 38863.612529 CM**-1/MOLECULE
111.116756 KCAL/MOL 464.912506 KJ/MOL
Q LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 5.83124E+07 17.881325
ROT. 6.31156E+05 13.355309
VIB. 2.05744E+02 5.326631
TOT. 7.57224E+15 36.563265
E H G CV CP S
KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 3.718 6.197 -44.327 12.472 20.786 169.459
ROT. 3.718 3.718 -33.107 12.472 12.472 123.513
VIB. 480.807 480.807 451.708 115.499 115.499 97.598
TOTAL 488.244 490.723 374.274 140.442 148.756 390.570
VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 15894.530 J/MOL
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 0.889 1.481 -10.594 2.981 4.968 40.502
ROT. 0.889 0.889 -7.913 2.981 2.981 29.520
VIB. 114.916 114.916 107.961 27.605 27.605 23.327
TOTAL 116.693 117.286 89.454 33.566 35.554 93.348
VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 3798.884 CAL/MOL
*******************************************************
* THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
* THE VIBRATIONAL ANALYSIS IS NOT VALID !!! *
*******************************************************
......END OF NORMAL COORDINATE ANALYSIS......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 799.6 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 990.2 SECONDS, CPU UTILIZATION IS 80.76%
AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7
38326380 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 12:26:00 2017
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 797.236 + 2.436 = 799.672
1: 785.344 + 1.880 = 787.224
2: 798.948 + 2.32 = 800.980
3: 798.156 + 1.768 = 799.924
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node firzens were:
-rw-r--r-- 1 sagar sagar 1534 Aug 14 12:09 /scr/sagar/dvb_ir.F05
-rw-rw-r-- 1 sagar sagar 1930480 Aug 14 12:26 /scr/sagar/dvb_ir.F10
-rw-rw-r-- 1 sagar sagar 878880 Aug 14 12:20 /scr/sagar/dvb_ir.F18
-rw-rw-r-- 1 sagar sagar 3486640 Aug 14 12:20 /scr/sagar/dvb_ir.F22
-rw-rw-r-- 1 sagar sagar 3486640 Aug 14 12:20 /scr/sagar/dvb_ir.F22.001
-rw-rw-r-- 1 sagar sagar 3486640 Aug 14 12:20 /scr/sagar/dvb_ir.F22.002
-rw-rw-r-- 1 sagar sagar 3486640 Aug 14 12:20 /scr/sagar/dvb_ir.F22.003
Mon Aug 14 12:26:03 IST 2017
0.088u 0.012s 16:33.63 0.0% 0+0k 8+16io 1pf+0w
|
