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
5138
5139
5140
5141
5142
5143
5144
5145
5146
5147
5148
5149
5150
5151
5152
5153
5154
5155
5156
5157
5158
5159
5160
5161
5162
5163
5164
5165
5166
5167
5168
5169
5170
5171
5172
5173
5174
5175
5176
5177
5178
5179
5180
5181
5182
5183
5184
5185
5186
5187
5188
5189
5190
5191
5192
5193
5194
5195
5196
5197
5198
5199
5200
5201
5202
5203
5204
5205
5206
5207
5208
5209
5210
5211
5212
5213
5214
5215
5216
5217
5218
5219
5220
5221
5222
5223
5224
5225
5226
5227
5228
5229
5230
5231
5232
5233
5234
5235
5236
5237
5238
5239
5240
5241
5242
5243
5244
5245
5246
5247
5248
5249
5250
5251
5252
5253
5254
5255
5256
5257
5258
5259
5260
5261
5262
5263
5264
5265
5266
5267
5268
5269
5270
5271
5272
5273
5274
5275
5276
5277
5278
5279
5280
5281
5282
5283
5284
5285
5286
5287
5288
5289
5290
5291
5292
5293
5294
5295
5296
5297
5298
5299
5300
5301
5302
5303
5304
5305
5306
5307
5308
5309
5310
5311
5312
5313
5314
5315
5316
5317
5318
5319
5320
5321
5322
5323
5324
5325
5326
5327
5328
5329
5330
5331
5332
5333
5334
5335
5336
5337
5338
5339
5340
5341
5342
5343
5344
5345
5346
5347
5348
5349
5350
5351
5352
5353
5354
5355
5356
5357
5358
5359
5360
5361
5362
5363
5364
5365
5366
5367
5368
5369
5370
5371
5372
5373
5374
5375
5376
5377
5378
5379
5380
5381
5382
5383
5384
5385
5386
5387
5388
5389
5390
5391
5392
5393
5394
5395
5396
5397
5398
5399
5400
5401
5402
5403
5404
5405
5406
5407
5408
5409
5410
5411
5412
5413
5414
5415
5416
5417
5418
5419
5420
5421
5422
5423
5424
5425
5426
5427
5428
5429
5430
5431
5432
5433
5434
5435
5436
5437
5438
5439
5440
5441
5442
5443
5444
5445
5446
5447
5448
5449
5450
5451
5452
5453
5454
5455
5456
5457
5458
5459
5460
5461
5462
5463
5464
5465
5466
5467
5468
5469
5470
5471
5472
5473
5474
5475
5476
5477
5478
5479
5480
5481
5482
5483
5484
5485
5486
5487
5488
5489
5490
5491
5492
5493
5494
5495
5496
5497
5498
5499
5500
5501
5502
5503
5504
5505
5506
5507
5508
5509
5510
5511
5512
5513
5514
5515
5516
5517
5518
5519
5520
5521
5522
5523
5524
5525
5526
5527
5528
5529
5530
5531
5532
5533
5534
5535
5536
5537
5538
5539
5540
5541
5542
5543
5544
5545
5546
5547
5548
5549
5550
5551
5552
5553
5554
5555
5556
5557
5558
5559
5560
5561
5562
5563
5564
5565
5566
5567
5568
5569
5570
5571
5572
5573
5574
5575
5576
5577
5578
5579
5580
5581
5582
5583
5584
5585
5586
5587
5588
5589
5590
5591
5592
5593
5594
5595
5596
5597
5598
5599
5600
5601
5602
5603
5604
5605
5606
5607
5608
5609
5610
5611
5612
5613
5614
5615
5616
5617
5618
5619
5620
5621
5622
5623
5624
5625
5626
5627
5628
5629
5630
5631
5632
5633
5634
5635
5636
5637
5638
5639
5640
5641
5642
5643
5644
5645
5646
5647
5648
5649
5650
5651
5652
5653
5654
5655
5656
5657
5658
5659
5660
5661
5662
5663
5664
5665
5666
5667
5668
5669
5670
5671
5672
5673
5674
5675
5676
5677
5678
5679
5680
5681
5682
5683
5684
5685
5686
5687
5688
5689
5690
5691
5692
5693
5694
5695
5696
5697
5698
5699
5700
5701
5702
5703
5704
5705
5706
5707
5708
5709
5710
5711
5712
5713
5714
5715
5716
5717
5718
5719
5720
5721
5722
5723
5724
5725
5726
5727
5728
5729
5730
5731
5732
5733
5734
5735
5736
5737
5738
5739
5740
5741
5742
5743
5744
5745
5746
5747
5748
5749
5750
5751
5752
5753
5754
5755
5756
5757
5758
5759
5760
5761
5762
5763
5764
5765
5766
5767
5768
5769
5770
5771
5772
5773
5774
5775
5776
5777
5778
5779
5780
5781
5782
5783
5784
5785
5786
5787
5788
5789
5790
5791
5792
5793
5794
5795
5796
5797
5798
5799
5800
5801
5802
5803
5804
5805
5806
5807
5808
5809
5810
5811
5812
5813
5814
5815
5816
5817
5818
5819
5820
5821
5822
5823
5824
5825
5826
5827
5828
5829
5830
5831
5832
5833
5834
5835
5836
5837
5838
5839
5840
5841
5842
5843
5844
5845
5846
5847
5848
5849
5850
5851
5852
5853
5854
5855
5856
5857
5858
5859
5860
5861
5862
5863
5864
5865
5866
5867
5868
5869
5870
5871
5872
5873
5874
5875
5876
5877
5878
5879
5880
5881
5882
5883
5884
5885
5886
5887
5888
5889
5890
5891
5892
5893
5894
5895
5896
5897
5898
5899
5900
5901
5902
5903
5904
5905
5906
5907
5908
5909
5910
5911
5912
5913
5914
5915
5916
5917
5918
5919
5920
5921
5922
5923
5924
5925
5926
5927
5928
5929
5930
5931
5932
5933
5934
5935
5936
5937
5938
5939
5940
5941
5942
5943
5944
5945
5946
5947
5948
5949
5950
5951
5952
5953
5954
5955
5956
5957
5958
5959
5960
5961
5962
5963
5964
5965
5966
5967
5968
5969
5970
5971
5972
5973
5974
5975
5976
5977
5978
5979
5980
5981
5982
5983
5984
5985
5986
5987
5988
5989
5990
5991
5992
5993
5994
5995
5996
5997
5998
5999
6000
6001
6002
6003
6004
6005
6006
6007
6008
6009
6010
6011
6012
6013
6014
6015
6016
6017
6018
6019
6020
6021
6022
6023
6024
6025
6026
6027
6028
6029
6030
6031
6032
6033
6034
6035
6036
6037
6038
6039
6040
6041
6042
6043
6044
6045
6046
6047
6048
6049
6050
6051
6052
6053
6054
6055
6056
6057
6058
6059
6060
6061
6062
6063
6064
6065
6066
6067
6068
6069
6070
6071
6072
6073
6074
6075
6076
6077
6078
6079
6080
6081
6082
6083
6084
6085
6086
6087
6088
6089
6090
6091
6092
6093
6094
6095
6096
6097
6098
6099
6100
6101
6102
6103
6104
6105
6106
6107
6108
6109
6110
6111
6112
6113
6114
6115
6116
6117
6118
6119
6120
6121
6122
6123
6124
6125
6126
6127
6128
6129
6130
6131
6132
6133
6134
6135
6136
6137
6138
6139
6140
6141
6142
6143
6144
6145
6146
6147
6148
6149
6150
6151
6152
6153
6154
6155
6156
6157
6158
6159
6160
6161
6162
6163
6164
6165
6166
6167
6168
6169
6170
6171
6172
6173
6174
6175
6176
6177
6178
6179
6180
6181
6182
6183
6184
6185
6186
6187
6188
6189
6190
6191
6192
6193
6194
6195
6196
6197
6198
6199
6200
6201
6202
6203
6204
6205
6206
6207
6208
6209
6210
6211
6212
6213
6214
6215
6216
6217
6218
6219
6220
6221
6222
6223
6224
6225
6226
6227
6228
6229
6230
6231
6232
6233
6234
6235
6236
6237
6238
6239
6240
6241
6242
6243
6244
6245
6246
6247
6248
6249
6250
6251
6252
6253
6254
6255
6256
6257
6258
6259
6260
6261
6262
6263
6264
6265
6266
6267
6268
6269
6270
6271
6272
6273
6274
6275
6276
6277
6278
6279
6280
6281
6282
6283
6284
6285
6286
6287
6288
6289
6290
6291
6292
6293
6294
6295
6296
6297
6298
6299
6300
6301
6302
6303
6304
6305
6306
6307
6308
6309
6310
6311
6312
6313
6314
6315
6316
6317
6318
6319
6320
6321
6322
6323
6324
6325
6326
6327
6328
6329
6330
6331
6332
6333
6334
6335
6336
6337
6338
6339
6340
6341
6342
6343
6344
6345
6346
6347
6348
6349
6350
6351
6352
6353
6354
6355
6356
6357
6358
6359
6360
6361
6362
6363
6364
6365
6366
6367
6368
6369
6370
6371
6372
6373
6374
6375
6376
6377
6378
6379
6380
6381
6382
6383
6384
6385
6386
6387
6388
6389
6390
6391
6392
6393
6394
6395
6396
6397
6398
6399
6400
6401
6402
6403
6404
6405
6406
6407
6408
6409
6410
6411
6412
6413
6414
6415
6416
6417
6418
6419
6420
6421
6422
6423
6424
6425
6426
6427
6428
6429
6430
6431
6432
6433
6434
6435
6436
6437
6438
6439
6440
6441
6442
6443
6444
6445
6446
6447
6448
6449
6450
6451
6452
6453
6454
6455
6456
6457
6458
6459
6460
6461
6462
6463
6464
6465
6466
6467
6468
6469
6470
6471
6472
6473
6474
6475
6476
6477
6478
6479
6480
6481
6482
6483
6484
6485
6486
6487
6488
6489
6490
6491
6492
6493
6494
6495
6496
6497
6498
6499
6500
6501
6502
6503
6504
6505
6506
6507
6508
6509
6510
6511
6512
6513
6514
6515
6516
6517
6518
6519
6520
6521
6522
6523
6524
6525
6526
6527
6528
6529
6530
6531
6532
6533
6534
6535
6536
6537
6538
6539
6540
6541
6542
6543
6544
6545
6546
6547
6548
6549
6550
6551
6552
6553
6554
6555
6556
6557
6558
6559
6560
6561
6562
6563
6564
6565
6566
6567
6568
6569
6570
6571
6572
6573
6574
6575
6576
6577
6578
6579
6580
6581
6582
6583
6584
6585
6586
6587
6588
6589
6590
6591
6592
6593
6594
6595
6596
6597
6598
6599
6600
6601
6602
6603
6604
6605
6606
6607
6608
6609
6610
6611
6612
6613
6614
6615
6616
6617
6618
6619
6620
6621
6622
6623
6624
6625
6626
6627
6628
6629
6630
6631
6632
6633
6634
6635
6636
6637
6638
6639
6640
6641
6642
6643
6644
6645
6646
6647
6648
6649
6650
6651
6652
6653
6654
6655
6656
6657
6658
6659
6660
6661
6662
6663
6664
6665
6666
6667
6668
6669
6670
6671
6672
6673
6674
6675
6676
6677
6678
6679
6680
6681
6682
6683
6684
6685
6686
6687
6688
6689
6690
6691
6692
6693
6694
6695
6696
6697
6698
6699
6700
6701
6702
6703
6704
6705
6706
6707
6708
6709
6710
6711
6712
6713
6714
6715
6716
6717
6718
6719
6720
6721
6722
6723
6724
6725
6726
6727
6728
6729
6730
6731
6732
6733
6734
6735
6736
6737
6738
6739
6740
6741
6742
6743
6744
6745
6746
6747
6748
6749
6750
6751
6752
6753
6754
6755
6756
6757
6758
6759
6760
6761
6762
6763
6764
6765
6766
6767
6768
6769
6770
6771
6772
6773
6774
6775
6776
6777
6778
6779
6780
6781
6782
6783
6784
6785
6786
6787
6788
6789
6790
6791
6792
6793
6794
6795
6796
6797
6798
6799
6800
6801
6802
6803
6804
6805
6806
6807
6808
6809
6810
6811
6812
6813
6814
6815
6816
6817
6818
6819
6820
6821
6822
6823
6824
6825
6826
6827
6828
6829
6830
6831
6832
6833
6834
6835
6836
6837
6838
6839
6840
6841
6842
6843
6844
6845
6846
6847
6848
6849
6850
6851
6852
6853
6854
6855
6856
6857
6858
6859
6860
6861
6862
6863
6864
6865
6866
6867
6868
6869
6870
6871
|
Entering Gaussian System, Link 0=/usr/local/gaussian-2009-D.01_intel_sse2/g09/g09
Initial command:
/usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe "/lustre/scratch/tmp/pbs.7683304.nova/g09--8667-nCDUXYVzjlKl8668/Gau-8670.inp" -scrdir="/lustre/scratch/tmp/pbs.7683304.nova/g09--8667-nCDUXYVzjlKl8668/"
Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe PID= 8671.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
1-Sep-2014
******************************************
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1000MB
%chk=PhCCCC_un.chk
---------------------------------------------------
#p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym
---------------------------------------------------
1/38=1/1;
2/12=2,15=1,17=6,18=5,40=1/2;
3/6=3,11=2,16=1,25=1,30=1,33=1,36=-1,74=-5,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Sep 1 17:11:31 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l101.exe)
-------
Notitle
-------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 2
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 4 B4 3 A3 2 D2 0
H 2 B5 1 A4 5 D3 0
H 3 B6 2 A5 1 D4 0
H 5 B7 4 A6 3 D5 0
C 4 B8 3 A7 2 D6 0
C 9 B9 4 A8 3 D7 0
H 10 B10 9 A9 4 D8 0
H 9 B11 4 A10 3 D9 0
H 10 B12 9 A11 4 D10 0
C 1 B13 2 A12 3 D11 0
H 14 B14 1 A13 2 D12 0
C 14 B15 1 A14 2 D13 0
H 16 B16 14 A15 1 D14 0
H 16 B17 14 A16 1 D15 0
C 5 B18 4 A17 3 D16 0
H 19 B19 5 A18 4 D17 0
Variables:
B1 1.42115
B2 1.40217
B3 1.42245
B4 1.42115
B5 1.09762
B6 1.09866
B7 1.09762
B8 1.49761
B9 1.34427
B10 1.09599
B11 1.10041
B12 1.09623
B13 1.49761
B14 1.10041
B15 1.34427
B16 1.09599
B17 1.09623
B18 1.40217
B19 1.09866
A1 120.85705
A2 121.35373
A3 117.78922
A4 119.76456
A5 119.62884
A6 119.76456
A7 119.17162
A8 126.59341
A9 122.64703
A10 114.43382
A11 121.22829
A12 123.03917
A13 114.43382
A14 126.59341
A15 122.64703
A16 121.22829
A17 120.85705
A18 119.62884
D1 0.
D2 0.
D3 180.
D4 180.
D5 180.
D6 180.
D7 180.
D8 0.
D9 0.
D10 180.
D11 180.
D12 180.
D13 0.
D14 0.
D15 180.
D16 0.
D17 180.
NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 1 1 1 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 1 1 1 0 0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 1 1 12 1 12 1 1 12 1
AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 1 1 0 1 0 1 1 0 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Leave Link 101 at Mon Sep 1 17:11:31 2014, MaxMem= 131072000 cpu: 0.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.421154
3 6 0 1.203695 0.000000 2.140325
4 6 0 2.462090 0.000000 1.477152
5 6 0 2.462090 0.000000 0.055998
6 1 0 -0.952813 0.000000 1.966053
7 1 0 1.180146 0.000000 3.238735
8 1 0 3.414904 0.000000 -0.488901
9 6 0 3.717531 0.000000 2.293665
10 6 0 4.977755 0.000000 1.825807
11 1 0 5.210853 0.000000 0.754892
12 1 0 3.552880 0.000000 3.381684
13 1 0 5.836811 0.000000 2.506791
14 6 0 -1.255441 0.000000 -0.816513
15 1 0 -1.090790 0.000000 -1.904532
16 6 0 -2.515665 0.000000 -0.348656
17 1 0 -2.748763 0.000000 0.722260
18 1 0 -3.374721 0.000000 -1.029640
19 6 0 1.258395 0.000000 -0.663174
20 1 0 1.281944 0.000000 -1.761584
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421154 0.000000
3 C 2.455580 1.402173 0.000000
4 C 2.871213 2.462727 1.422448 0.000000
5 C 2.462727 2.815233 2.434744 1.421154 0.000000
6 H 2.184769 1.097619 2.163539 3.449723 3.912784
7 H 3.447049 2.167106 1.098662 2.178660 3.431209
8 H 3.449723 3.912784 3.435444 2.184769 1.097619
9 C 4.368173 3.818548 2.518508 1.497607 2.565791
10 C 5.302039 4.994176 3.787143 2.539711 3.075841
11 H 5.265250 5.253275 4.239899 2.842069 2.836221
12 H 4.904971 4.057910 2.656998 2.194781 3.500001
13 H 6.352351 5.936916 4.647587 3.528300 4.170747
14 C 1.497607 2.565791 3.845809 4.368173 3.818548
15 H 2.194781 3.500001 4.650326 4.904971 4.057910
16 C 2.539711 3.075841 4.475340 5.302039 4.994176
17 H 2.842069 2.836221 4.199147 5.265250 5.253275
18 H 3.528300 4.170747 5.568714 6.352351 5.936916
19 C 1.422448 2.434744 2.804033 2.455580 1.402173
20 H 2.178660 3.431209 3.902693 3.447049 2.167106
6 7 8 9 10
6 H 0.000000
7 H 2.483795 0.000000
8 H 5.010364 4.346195 0.000000
9 C 4.681821 2.707671 2.798974 0.000000
10 C 5.932227 4.051938 2.792916 1.344268 0.000000
11 H 6.281536 4.734562 2.184595 2.144256 1.095990
12 H 4.722847 2.377036 3.873043 1.100407 2.109744
13 H 6.811123 4.713839 3.852247 2.129970 1.096228
14 C 2.798974 4.730446 4.681821 5.865463 6.770125
15 H 3.873043 5.622308 4.722847 6.383166 7.123389
16 C 2.792916 5.150572 5.932227 6.770125 7.802541
17 H 2.184595 4.665723 6.281536 6.654493 7.804928
18 H 3.852247 6.242262 6.811123 7.832266 8.827086
19 C 3.435444 3.902693 2.163539 3.845809 4.475340
20 H 4.346195 5.001355 2.483795 4.730446 5.150572
11 12 13 14 15
11 H 0.000000
12 H 3.106270 0.000000
13 H 1.860369 2.445768 0.000000
14 C 6.654493 6.383166 7.832266 0.000000
15 H 6.839828 7.036174 8.212882 1.100407 0.000000
16 C 7.804928 7.123389 8.827086 1.344268 2.109744
17 H 7.959684 6.839828 8.769073 2.144256 3.106270
18 H 8.769073 8.212882 9.867050 2.129970 2.445768
19 C 4.199147 4.650326 5.568714 2.518508 2.656998
20 H 4.665723 5.622308 6.242262 2.707671 2.377036
16 17 18 19 20
16 C 0.000000
17 H 1.095990 0.000000
18 H 1.096228 1.860369 0.000000
19 C 3.787143 4.239899 4.647587 0.000000
20 H 4.051938 4.734562 4.713839 1.098662 0.000000
Symmetry turned off by external request.
Stoichiometry C10H10(1+,2)
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127
Leave Link 202 at Mon Sep 1 17:11:31 2014, MaxMem= 131072000 cpu: 0.0
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe)
Standard basis: STO-3G (5D, 7F)
Coordinates in L301:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.421154
3 6 0 1.203695 0.000000 2.140325
4 6 0 2.462090 0.000000 1.477152
5 6 0 2.462090 0.000000 0.055998
6 1 0 -0.952813 0.000000 1.966053
7 1 0 1.180146 0.000000 3.238735
8 1 0 3.414904 0.000000 -0.488901
9 6 0 3.717531 0.000000 2.293665
10 6 0 4.977755 0.000000 1.825807
11 1 0 5.210853 0.000000 0.754892
12 1 0 3.552880 0.000000 3.381684
13 1 0 5.836811 0.000000 2.506791
14 6 0 -1.255441 0.000000 -0.816513
15 1 0 -1.090790 0.000000 -1.904532
16 6 0 -2.515665 0.000000 -0.348656
17 1 0 -2.748763 0.000000 0.722260
18 1 0 -3.374721 0.000000 -1.029640
19 6 0 1.258395 0.000000 -0.663174
20 1 0 1.281944 0.000000 -1.761584
---------------------------------------------------------------------
FixB: optimizing general contractions.
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
IA= 1 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 1 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 3 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 3 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 4 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 4 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 5 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 5 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 6 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 7 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 8 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 9 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 9 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 10 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 10 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 11 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 12 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 13 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 14 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 14 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 15 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 16 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 16 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 17 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 18 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 19 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 19 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 20 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000
LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000
LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000
LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000
AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000
AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000
AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000
AtZEff= -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 34 beta electrons
nuclear repulsion energy 445.8993291313 Hartrees.
IS= 1 IAt= 1 ISR= 1 T=0 IP= 1 IndIP= 1 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 2 IndIP= 2 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 3 IndIP= 3 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 1 IndIP= 4 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 2 IndIP= 5 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 3 IndIP= 6 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 1 IndIP= 7 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 2 IndIP= 8 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 3 IndIP= 9 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 1 IndIP= 10 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 2 IndIP= 11 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 3 IndIP= 12 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 1 IndIP= 13 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 2 IndIP= 14 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 3 IndIP= 15 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 1 IndIP= 16 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 2 IndIP= 17 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 3 IndIP= 18 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 1 IndIP= 19 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 2 IndIP= 20 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 3 IndIP= 21 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 1 IndIP= 22 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 2 IndIP= 23 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 3 IndIP= 24 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 1 IndIP= 25 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 2 IndIP= 26 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 3 IndIP= 27 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 1 IndIP= 28 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 2 IndIP= 29 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 3 IndIP= 30 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 1 IndIP= 31 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 2 IndIP= 32 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 3 IndIP= 33 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 1 IndIP= 34 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 2 IndIP= 35 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 3 IndIP= 36 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 1 IndIP= 37 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 2 IndIP= 38 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 3 IndIP= 39 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 1 IndIP= 40 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 2 IndIP= 41 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 3 IndIP= 42 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 1 IndIP= 43 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 2 IndIP= 44 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 3 IndIP= 45 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 1 IndIP= 46 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 2 IndIP= 47 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 3 IndIP= 48 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 1 IndIP= 49 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 2 IndIP= 50 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 3 IndIP= 51 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 1 IndIP= 52 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 2 IndIP= 53 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 3 IndIP= 54 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 1 IndIP= 55 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 2 IndIP= 56 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 3 IndIP= 57 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 1 IndIP= 58 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 2 IndIP= 59 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 3 IndIP= 60 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 1 IndIP= 61 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 2 IndIP= 62 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 3 IndIP= 63 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 1 IndIP= 64 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 2 IndIP= 65 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 3 IndIP= 66 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 1 IndIP= 67 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 2 IndIP= 68 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 3 IndIP= 69 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 1 IndIP= 70 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 2 IndIP= 71 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 3 IndIP= 72 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 1 IndIP= 73 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 2 IndIP= 74 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 3 IndIP= 75 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 1 IndIP= 76 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 2 IndIP= 77 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 3 IndIP= 78 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 1 IndIP= 79 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 2 IndIP= 80 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 3 IndIP= 81 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 1 IndIP= 82 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 2 IndIP= 83 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 3 IndIP= 84 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 1 IndIP= 85 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 2 IndIP= 86 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 3 IndIP= 87 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 1 IndIP= 88 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 2 IndIP= 89 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 3 IndIP= 90 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
Leave Link 301 at Mon Sep 1 17:11:32 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
Entering OneElI...
Calculate overlap and kinetic energy integrals
NBasis = 60 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 4.
PRISM was handed 131011814 working-precision words and 442 shell-pairs
IPart= 0 NShTot= 442 NBatch= 19 AvBLen= 23.3
PrSmSu: NxtVal= 5.
*** Overlap ***
1 2 3 4 5
1 0.100000D+01
2 0.248362D+00 0.100000D+01
3 0.000000D+00 0.000000D+00 0.100000D+01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
6 0.000000D+00 0.356474D-01 0.000000D+00 0.000000D+00 0.591382D-01
7 0.356474D-01 0.354146D+00 0.000000D+00 0.000000D+00 0.380199D+00
8 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00
10 -0.591382D-01 -0.380199D+00 0.000000D+00 0.000000D+00 -0.326920D+00
11 0.000000D+00 0.159334D-02 0.182678D-02 0.000000D+00 0.324825D-02
12 0.159334D-02 0.563300D-01 0.410201D-01 0.000000D+00 0.729390D-01
13 -0.182678D-02 -0.410201D-01 -0.951343D-02 0.000000D+00 -0.584754D-01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01 0.000000D+00
15 -0.324825D-02 -0.729390D-01 -0.584754D-01 0.000000D+00 -0.806043D-01
16 0.000000D+00 0.298192D-03 0.698049D-03 0.000000D+00 0.418801D-03
17 0.298192D-03 0.216835D-01 0.304054D-01 0.000000D+00 0.182420D-01
18 -0.698049D-03 -0.304054D-01 -0.375395D-01 0.000000D+00 -0.274667D-01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.824158D-02 0.000000D+00
20 -0.418801D-03 -0.182420D-01 -0.274667D-01 0.000000D+00 -0.823732D-02
21 0.000000D+00 0.155148D-02 0.363817D-02 0.000000D+00 0.827468D-04
22 0.155148D-02 0.554696D-01 0.825281D-01 0.000000D+00 0.187703D-02
23 -0.363817D-02 -0.825281D-01 -0.112131D+00 0.000000D+00 -0.307292D-02
24 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 0.000000D+00
25 -0.827468D-04 -0.187703D-02 -0.307292D-02 0.000000D+00 0.229073D-01
26 0.503522D-02 0.922542D-01 -0.522605D-01 0.000000D+00 0.107835D+00
27 0.802831D-04 0.592140D-02 0.338088D-02 0.000000D+00 0.927832D-02
28 0.794271D-04 0.588177D-02 0.971447D-02 0.000000D+00 -0.139079D-02
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.256747D-03 0.484464D-03 0.000000D+00 0.298907D-03
31 0.000000D+00 -0.484464D-03 -0.842994D-03 0.000000D+00 -0.571041D-03
32 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04 0.000000D+00
33 0.000000D+00 -0.298907D-03 -0.571041D-03 0.000000D+00 -0.269786D-03
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.701408D-05 0.174653D-04 0.000000D+00 0.640614D-05
36 0.000000D+00 -0.174653D-04 -0.413731D-04 0.000000D+00 -0.159851D-04
37 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00
38 0.000000D+00 -0.640614D-05 -0.159851D-04 0.000000D+00 -0.365566D-05
39 0.000000D+00 0.231864D-04 0.525938D-04 0.000000D+00 0.761921D-05
40 0.000000D+00 0.819693D-04 0.127765D-03 0.000000D+00 0.121608D-03
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.295675D-01 -0.413425D-01 0.000000D+00 -0.268883D-01
43 0.295675D-01 0.317716D+00 -0.295145D+00 0.000000D+00 -0.191956D+00
44 0.413425D-01 0.295145D+00 -0.171918D+00 0.000000D+00 -0.227570D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00 0.000000D+00
46 0.268883D-01 0.191956D+00 -0.227570D+00 0.000000D+00 0.299781D-01
47 0.490723D-02 0.905674D-01 -0.586038D-01 0.000000D+00 -0.102323D+00
48 0.000000D+00 0.115899D-02 -0.277540D-02 0.000000D+00 -0.384653D-03
49 0.115899D-02 0.468872D-01 -0.704210D-01 0.000000D+00 -0.975991D-02
50 0.277540D-02 0.704210D-01 -0.966839D-01 0.000000D+00 -0.160447D-01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01 0.000000D+00
52 0.384653D-03 0.975991D-02 -0.160447D-01 0.000000D+00 0.168602D-01
53 0.733595D-03 0.245234D-01 -0.354729D-01 0.000000D+00 0.932078D-02
54 0.577498D-04 0.481999D-02 -0.779655D-02 0.000000D+00 -0.237876D-02
55 0.000000D+00 0.355361D-01 0.521568D-01 0.000000D+00 -0.274866D-01
56 0.355361D-01 0.353510D+00 0.335932D+00 0.000000D+00 -0.177036D+00
57 -0.521568D-01 -0.335932D+00 -0.211351D+00 0.000000D+00 0.219152D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 0.000000D+00
59 0.274866D-01 0.177036D+00 0.219152D+00 0.000000D+00 0.890042D-01
60 0.511469D-02 0.932965D-01 0.712044D-01 0.000000D+00 -0.978456D-01
6 7 8 9 10
6 0.100000D+01
7 0.248362D+00 0.100000D+01
8 0.000000D+00 0.000000D+00 0.100000D+01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
11 0.000000D+00 0.373151D-01 0.531139D-01 0.000000D+00 0.317340D-01
12 0.373151D-01 0.363558D+00 0.332310D+00 0.000000D+00 0.198545D+00
13 -0.531139D-01 -0.332310D+00 -0.185780D+00 0.000000D+00 -0.237774D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00 0.000000D+00
15 -0.317340D-01 -0.198545D+00 -0.237774D+00 0.000000D+00 0.701252D-01
16 0.000000D+00 0.155148D-02 0.363817D-02 0.000000D+00 0.827468D-04
17 0.155148D-02 0.554696D-01 0.825281D-01 0.000000D+00 0.187703D-02
18 -0.363817D-02 -0.825281D-01 -0.112131D+00 0.000000D+00 -0.307292D-02
19 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01 0.000000D+00
20 -0.827468D-04 -0.187703D-02 -0.307292D-02 0.000000D+00 0.229073D-01
21 0.000000D+00 0.379395D-03 0.888261D-03 0.000000D+00 -0.492515D-03
22 0.379395D-03 0.248323D-01 0.350801D-01 0.000000D+00 -0.194509D-01
23 -0.888261D-03 -0.350801D-01 -0.438310D-01 0.000000D+00 0.295930D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.954059D-02 0.000000D+00
25 0.492515D-03 0.194509D-01 0.295930D-01 0.000000D+00 -0.686784D-02
26 0.611774D-01 0.486379D+00 -0.403347D+00 0.000000D+00 0.230668D+00
27 0.526789D-02 0.952947D-01 0.671283D-01 0.000000D+00 0.103386D+00
28 0.109519D-04 0.173132D-02 0.273003D-02 0.000000D+00 -0.152699D-02
29 0.000000D+00 0.247945D-05 0.874641D-05 0.000000D+00 0.205280D-05
30 0.247945D-05 0.157362D-02 0.304275D-02 0.000000D+00 0.714139D-03
31 -0.874641D-05 -0.304275D-02 -0.552576D-02 0.000000D+00 -0.141994D-02
32 0.000000D+00 0.000000D+00 0.000000D+00 0.524211D-03 0.000000D+00
33 -0.205280D-05 -0.714139D-03 -0.141994D-02 0.000000D+00 0.190949D-03
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.247495D-04 0.617846D-04 0.000000D+00 0.502261D-05
36 0.000000D+00 -0.617846D-04 -0.147032D-03 0.000000D+00 -0.125882D-04
37 0.000000D+00 0.000000D+00 0.000000D+00 0.781844D-05 0.000000D+00
38 0.000000D+00 -0.502261D-05 -0.125882D-04 0.000000D+00 0.679512D-05
39 0.000000D+00 0.242135D-04 0.549347D-04 0.000000D+00 -0.702397D-05
40 0.559277D-05 0.115063D-02 0.186663D-02 0.000000D+00 0.103003D-02
41 0.000000D+00 0.174863D-05 0.441120D-05 0.000000D+00 0.000000D+00
42 0.000000D+00 0.104784D-02 -0.125204D-02 0.000000D+00 -0.223161D-02
43 0.104784D-02 0.442500D-01 -0.330346D-01 0.000000D+00 -0.588801D-01
44 0.125204D-02 0.330346D-01 -0.904186D-02 0.000000D+00 -0.480317D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.179063D-01 0.000000D+00
46 0.223161D-02 0.588801D-01 -0.480317D-01 0.000000D+00 -0.677043D-01
47 0.648275D-04 0.518029D-02 -0.271707D-02 0.000000D+00 -0.828400D-02
48 0.000000D+00 0.118780D-03 -0.283983D-03 0.000000D+00 -0.199786D-03
49 0.118780D-03 0.129682D-01 -0.181172D-01 0.000000D+00 -0.127457D-01
50 0.283983D-03 0.181172D-01 -0.221441D-01 0.000000D+00 -0.189216D-01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.475173D-02 0.000000D+00
52 0.199786D-03 0.127457D-01 -0.189216D-01 0.000000D+00 -0.855992D-02
53 0.747903D-03 0.248392D-01 -0.359630D-01 0.000000D+00 -0.914388D-02
54 0.326131D-05 0.830279D-03 -0.126958D-02 0.000000D+00 -0.921993D-03
55 0.000000D+00 0.172121D-02 0.206346D-02 0.000000D+00 -0.341778D-02
56 0.172121D-02 0.589034D-01 0.449942D-01 0.000000D+00 -0.745256D-01
57 -0.206346D-02 -0.449942D-01 -0.133360D-01 0.000000D+00 0.627686D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01 0.000000D+00
59 0.341778D-02 0.745256D-01 0.627686D-01 0.000000D+00 -0.794061D-01
60 0.855323D-04 0.616121D-02 0.382842D-02 0.000000D+00 -0.950499D-02
11 12 13 14 15
11 0.100000D+01
12 0.248362D+00 0.100000D+01
13 0.000000D+00 0.000000D+00 0.100000D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
16 0.000000D+00 0.355361D-01 0.521568D-01 0.000000D+00 -0.274866D-01
17 0.355361D-01 0.353510D+00 0.335932D+00 0.000000D+00 -0.177036D+00
18 -0.521568D-01 -0.335932D+00 -0.211351D+00 0.000000D+00 0.219152D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00 0.000000D+00
20 0.274866D-01 0.177036D+00 0.219152D+00 0.000000D+00 0.890042D-01
21 0.000000D+00 0.172121D-02 0.206346D-02 0.000000D+00 -0.341778D-02
22 0.172121D-02 0.589034D-01 0.449942D-01 0.000000D+00 -0.745256D-01
23 -0.206346D-02 -0.449942D-01 -0.133360D-01 0.000000D+00 0.627686D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01 0.000000D+00
25 0.341778D-02 0.745256D-01 0.627686D-01 0.000000D+00 -0.794061D-01
26 0.531595D-02 0.959187D-01 -0.123568D+00 0.000000D+00 -0.998583D-02
27 0.610287D-01 0.485781D+00 -0.995177D-02 0.000000D+00 0.464178D+00
28 0.840987D-04 0.609625D-02 0.653068D-02 0.000000D+00 -0.776527D-02
29 0.000000D+00 0.125704D-02 0.300842D-02 0.000000D+00 0.183508D-03
30 0.125704D-02 0.491294D-01 0.739774D-01 0.000000D+00 0.451249D-02
31 -0.300842D-02 -0.739774D-01 -0.102005D+00 0.000000D+00 -0.744775D-02
32 0.000000D+00 0.000000D+00 0.000000D+00 0.200922D-01 0.000000D+00
33 -0.183508D-03 -0.451249D-02 -0.744775D-02 0.000000D+00 0.196379D-01
34 0.000000D+00 0.296951D-05 0.106351D-04 0.000000D+00 0.000000D+00
35 0.296951D-05 0.173392D-02 0.341033D-02 0.000000D+00 -0.284206D-03
36 -0.106351D-04 -0.341033D-02 -0.632609D-02 0.000000D+00 0.575469D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 0.579254D-03 0.000000D+00
38 0.000000D+00 0.284206D-03 0.575469D-03 0.000000D+00 0.531296D-03
39 0.232638D-05 0.677222D-03 0.122432D-02 0.000000D+00 -0.423298D-03
40 0.132621D-02 0.364447D-01 0.464503D-01 0.000000D+00 0.245453D-01
41 0.000000D+00 0.191859D-03 0.393225D-03 0.000000D+00 0.311029D-04
42 0.000000D+00 0.211760D-05 -0.494107D-05 0.000000D+00 -0.594109D-05
43 0.211760D-05 0.144572D-02 -0.184615D-02 0.000000D+00 -0.221979D-02
44 0.494107D-05 0.184615D-02 -0.194138D-02 0.000000D+00 -0.291199D-02
45 0.000000D+00 0.000000D+00 0.000000D+00 0.480457D-03 0.000000D+00
46 0.594109D-05 0.221979D-02 -0.291199D-02 0.000000D+00 -0.302089D-02
47 0.000000D+00 0.190173D-03 -0.193008D-03 0.000000D+00 -0.340245D-03
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.175681D-03 -0.330673D-03 0.000000D+00 -0.221285D-03
50 0.000000D+00 0.330673D-03 -0.572638D-03 0.000000D+00 -0.420838D-03
51 0.000000D+00 0.000000D+00 0.000000D+00 0.562329D-04 0.000000D+00
52 0.000000D+00 0.221285D-03 -0.420838D-03 0.000000D+00 -0.225390D-03
53 0.284072D-05 0.763893D-03 -0.136557D-02 0.000000D+00 -0.489940D-03
54 0.000000D+00 0.748756D-05 -0.148614D-04 0.000000D+00 -0.102896D-04
55 0.000000D+00 0.397900D-03 0.206974D-04 0.000000D+00 -0.106080D-02
56 0.397900D-03 0.255085D-01 0.801802D-03 0.000000D+00 -0.410944D-01
57 -0.206974D-04 -0.801802D-03 0.979476D-02 0.000000D+00 0.139198D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 0.982192D-02 0.000000D+00
59 0.106080D-02 0.410944D-01 0.139198D-02 0.000000D+00 -0.615204D-01
60 0.114654D-04 0.178039D-02 0.643829D-04 0.000000D+00 -0.321046D-02
16 17 18 19 20
16 0.100000D+01
17 0.248362D+00 0.100000D+01
18 0.000000D+00 0.000000D+00 0.100000D+01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
21 0.000000D+00 0.356474D-01 0.000000D+00 0.000000D+00 -0.591382D-01
22 0.356474D-01 0.354146D+00 0.000000D+00 0.000000D+00 -0.380199D+00
23 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00 0.000000D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00 0.000000D+00
25 0.591382D-01 0.380199D+00 0.000000D+00 0.000000D+00 -0.326920D+00
26 0.794271D-04 0.588177D-02 -0.971447D-02 0.000000D+00 0.139079D-02
27 0.511469D-02 0.932965D-01 -0.712044D-01 0.000000D+00 0.978456D-01
28 0.503522D-02 0.922542D-01 0.522605D-01 0.000000D+00 -0.107835D+00
29 0.000000D+00 0.295675D-01 0.413425D-01 0.000000D+00 0.268883D-01
30 0.295675D-01 0.317716D+00 0.295145D+00 0.000000D+00 0.191956D+00
31 -0.413425D-01 -0.295145D+00 -0.171918D+00 0.000000D+00 -0.227570D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00 0.000000D+00
33 -0.268883D-01 -0.191956D+00 -0.227570D+00 0.000000D+00 0.299781D-01
34 0.000000D+00 0.115899D-02 0.277540D-02 0.000000D+00 0.384653D-03
35 0.115899D-02 0.468872D-01 0.704210D-01 0.000000D+00 0.975991D-02
36 -0.277540D-02 -0.704210D-01 -0.966839D-01 0.000000D+00 -0.160447D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01 0.000000D+00
38 -0.384653D-03 -0.975991D-02 -0.160447D-01 0.000000D+00 0.168602D-01
39 0.733595D-03 0.245234D-01 0.354729D-01 0.000000D+00 -0.932078D-02
40 0.490723D-02 0.905674D-01 0.586038D-01 0.000000D+00 0.102323D+00
41 0.577498D-04 0.481999D-02 0.779655D-02 0.000000D+00 0.237876D-02
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.256747D-03 -0.484464D-03 0.000000D+00 -0.298907D-03
44 0.000000D+00 0.484464D-03 -0.842994D-03 0.000000D+00 -0.571041D-03
45 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04 0.000000D+00
46 0.000000D+00 0.298907D-03 -0.571041D-03 0.000000D+00 -0.269786D-03
47 0.000000D+00 0.819693D-04 -0.127765D-03 0.000000D+00 -0.121608D-03
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.701408D-05 -0.174653D-04 0.000000D+00 -0.640614D-05
50 0.000000D+00 0.174653D-04 -0.413731D-04 0.000000D+00 -0.159851D-04
51 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00
52 0.000000D+00 0.640614D-05 -0.159851D-04 0.000000D+00 -0.365566D-05
53 0.000000D+00 0.231864D-04 -0.525938D-04 0.000000D+00 -0.761921D-05
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.159334D-02 -0.182678D-02 0.000000D+00 -0.324825D-02
56 0.159334D-02 0.563300D-01 -0.410201D-01 0.000000D+00 -0.729390D-01
57 0.182678D-02 0.410201D-01 -0.951343D-02 0.000000D+00 -0.584754D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01 0.000000D+00
59 0.324825D-02 0.729390D-01 -0.584754D-01 0.000000D+00 -0.806043D-01
60 0.802831D-04 0.592140D-02 -0.338088D-02 0.000000D+00 -0.927832D-02
21 22 23 24 25
21 0.100000D+01
22 0.248362D+00 0.100000D+01
23 0.000000D+00 0.000000D+00 0.100000D+01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
26 0.109519D-04 0.173132D-02 -0.273003D-02 0.000000D+00 0.152699D-02
27 0.855323D-04 0.616121D-02 -0.382842D-02 0.000000D+00 0.950499D-02
28 0.611774D-01 0.486379D+00 0.403347D+00 0.000000D+00 -0.230668D+00
29 0.000000D+00 0.104784D-02 0.125204D-02 0.000000D+00 0.223161D-02
30 0.104784D-02 0.442500D-01 0.330346D-01 0.000000D+00 0.588801D-01
31 -0.125204D-02 -0.330346D-01 -0.904186D-02 0.000000D+00 -0.480317D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.179063D-01 0.000000D+00
33 -0.223161D-02 -0.588801D-01 -0.480317D-01 0.000000D+00 -0.677043D-01
34 0.000000D+00 0.118780D-03 0.283983D-03 0.000000D+00 0.199786D-03
35 0.118780D-03 0.129682D-01 0.181172D-01 0.000000D+00 0.127457D-01
36 -0.283983D-03 -0.181172D-01 -0.221441D-01 0.000000D+00 -0.189216D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.475173D-02 0.000000D+00
38 -0.199786D-03 -0.127457D-01 -0.189216D-01 0.000000D+00 -0.855992D-02
39 0.747903D-03 0.248392D-01 0.359630D-01 0.000000D+00 0.914388D-02
40 0.648275D-04 0.518029D-02 0.271707D-02 0.000000D+00 0.828400D-02
41 0.326131D-05 0.830279D-03 0.126958D-02 0.000000D+00 0.921993D-03
42 0.000000D+00 0.247945D-05 -0.874641D-05 0.000000D+00 -0.205280D-05
43 0.247945D-05 0.157362D-02 -0.304275D-02 0.000000D+00 -0.714139D-03
44 0.874641D-05 0.304275D-02 -0.552576D-02 0.000000D+00 -0.141994D-02
45 0.000000D+00 0.000000D+00 0.000000D+00 0.524211D-03 0.000000D+00
46 0.205280D-05 0.714139D-03 -0.141994D-02 0.000000D+00 0.190949D-03
47 0.559277D-05 0.115063D-02 -0.186663D-02 0.000000D+00 -0.103003D-02
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.247495D-04 -0.617846D-04 0.000000D+00 -0.502261D-05
50 0.000000D+00 0.617846D-04 -0.147032D-03 0.000000D+00 -0.125882D-04
51 0.000000D+00 0.000000D+00 0.000000D+00 0.781844D-05 0.000000D+00
52 0.000000D+00 0.502261D-05 -0.125882D-04 0.000000D+00 0.679512D-05
53 0.000000D+00 0.242135D-04 -0.549347D-04 0.000000D+00 0.702397D-05
54 0.000000D+00 0.174863D-05 -0.441120D-05 0.000000D+00 0.000000D+00
55 0.000000D+00 0.373151D-01 -0.531139D-01 0.000000D+00 -0.317340D-01
56 0.373151D-01 0.363558D+00 -0.332310D+00 0.000000D+00 -0.198545D+00
57 0.531139D-01 0.332310D+00 -0.185780D+00 0.000000D+00 -0.237774D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00 0.000000D+00
59 0.317340D-01 0.198545D+00 -0.237774D+00 0.000000D+00 0.701252D-01
60 0.526789D-02 0.952947D-01 -0.671283D-01 0.000000D+00 -0.103386D+00
26 27 28 29 30
26 0.100000D+01
27 0.510439D-01 0.100000D+01
28 0.104469D-03 0.710598D-03 0.100000D+01
29 0.000000D+00 0.113217D-02 0.845031D-03 0.100000D+01
30 0.171760D-03 0.327569D-01 0.269366D-01 0.248362D+00 0.100000D+01
31 -0.354411D-03 -0.447090D-01 -0.431944D-02 0.000000D+00 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 -0.248610D-04 0.166522D-01 -0.397159D-01 0.000000D+00 0.000000D+00
34 0.000000D+00 0.575235D-05 0.861850D-03 0.223823D-05 0.428323D-01
35 0.178235D-05 0.117043D-02 0.272922D-01 0.428323D-01 0.393136D+00
36 -0.456861D-05 -0.203040D-02 -0.226235D-01 -0.665892D-01 -0.382317D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.755426D-03 -0.335071D-01 0.247212D-01 0.141935D+00
39 0.134995D-05 0.238111D-03 0.873781D-01 0.558225D-02 0.993521D-01
40 0.246372D-03 0.621407D-01 0.243970D-02 0.607807D-01 0.484783D+00
41 0.000000D+00 0.252906D-03 0.256956D-02 0.578671D-02 0.101962D+00
42 0.845031D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.269366D-01 0.146589D-03 0.171760D-03 0.000000D+00 0.000000D+00
44 0.431944D-02 0.157471D-03 0.354411D-03 0.000000D+00 0.142993D-05
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.397159D-01 0.262188D-03 0.248610D-04 0.000000D+00 0.000000D+00
47 0.243970D-02 0.144631D-04 0.246372D-03 0.000000D+00 0.000000D+00
48 0.861850D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.272922D-01 0.349798D-04 0.178235D-05 0.000000D+00 0.000000D+00
50 0.226235D-01 0.563928D-04 0.456861D-05 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.335071D-01 0.547385D-04 0.000000D+00 0.000000D+00 0.000000D+00
53 0.873781D-01 0.290650D-03 0.134995D-05 0.000000D+00 0.000000D+00
54 0.256956D-02 0.156602D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 0.840987D-04 0.114654D-04 0.531595D-02 0.000000D+00 0.211760D-05
56 0.609625D-02 0.178039D-02 0.959187D-01 0.211760D-05 0.144572D-02
57 -0.653068D-02 -0.643829D-04 0.123568D+00 0.494107D-05 0.184615D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.776527D-02 0.321046D-02 0.998583D-02 0.594109D-05 0.221979D-02
60 0.710598D-03 0.107388D-03 0.510439D-01 0.000000D+00 0.146589D-03
31 32 33 34 35
31 0.100000D+01
32 0.000000D+00 0.100000D+01
33 0.000000D+00 0.000000D+00 0.100000D+01
34 0.665892D-01 0.000000D+00 -0.247212D-01 0.100000D+01
35 0.382317D+00 0.000000D+00 -0.141935D+00 0.248362D+00 0.100000D+01
36 -0.259985D+00 0.000000D+00 0.183939D+00 0.000000D+00 0.000000D+00
37 0.000000D+00 0.235473D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.183939D+00 0.000000D+00 0.167186D+00 0.000000D+00 0.000000D+00
39 0.890209D-01 0.000000D+00 -0.917303D-01 0.614106D-01 0.487313D+00
40 -0.693791D-01 0.000000D+00 0.458459D+00 0.608695D-02 0.105754D+00
41 0.130083D+00 0.000000D+00 0.130818D-01 0.613764D-01 0.487176D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 -0.142993D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 -0.337119D-05 0.000000D+00 -0.222144D-05 0.000000D+00 0.000000D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.222144D-05 0.000000D+00 -0.120858D-05 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.494107D-05 0.000000D+00 -0.594109D-05 0.000000D+00 0.000000D+00
56 -0.184615D-02 0.000000D+00 -0.221979D-02 0.000000D+00 0.175681D-03
57 -0.194138D-02 0.000000D+00 -0.291199D-02 0.000000D+00 0.330673D-03
58 0.000000D+00 0.480457D-03 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.291199D-02 0.000000D+00 -0.302089D-02 0.000000D+00 0.221285D-03
60 -0.157471D-03 0.000000D+00 -0.262188D-03 0.000000D+00 0.349798D-04
36 37 38 39 40
36 0.100000D+01
37 0.000000D+00 0.100000D+01
38 0.000000D+00 0.000000D+00 0.100000D+01
39 0.989422D-01 0.000000D+00 -0.454567D+00 0.100000D+01
40 -0.911425D-01 0.000000D+00 0.995220D-01 0.145542D-01 0.100000D+01
41 0.364496D+00 0.000000D+00 0.288941D+00 0.149278D+00 0.547832D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.284072D-05 0.000000D+00
56 -0.330673D-03 0.000000D+00 -0.221285D-03 0.763893D-03 0.190173D-03
57 -0.572638D-03 0.000000D+00 -0.420838D-03 0.136557D-02 0.193008D-03
58 0.000000D+00 0.562329D-04 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.420838D-03 0.000000D+00 -0.225390D-03 0.489940D-03 0.340245D-03
60 -0.563928D-04 0.000000D+00 -0.547385D-04 0.290650D-03 0.144631D-04
41 42 43 44 45
41 0.100000D+01
42 0.000000D+00 0.100000D+01
43 0.000000D+00 0.248362D+00 0.100000D+01
44 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.607807D-01 0.484783D+00 0.693791D-01 0.000000D+00
48 0.000000D+00 0.223823D-05 0.428323D-01 -0.665892D-01 0.000000D+00
49 0.000000D+00 0.428323D-01 0.393136D+00 -0.382317D+00 0.000000D+00
50 0.000000D+00 0.665892D-01 0.382317D+00 -0.259985D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.235473D+00
52 0.000000D+00 -0.247212D-01 -0.141935D+00 0.183939D+00 0.000000D+00
53 0.000000D+00 0.558225D-02 0.993521D-01 -0.890209D-01 0.000000D+00
54 0.000000D+00 0.578671D-02 0.101962D+00 -0.130083D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.125704D-02 0.300842D-02 0.000000D+00
56 0.748756D-05 0.125704D-02 0.491294D-01 0.739774D-01 0.000000D+00
57 0.148614D-04 -0.300842D-02 -0.739774D-01 -0.102005D+00 0.000000D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.200922D-01
59 0.102896D-04 -0.183508D-03 -0.451249D-02 -0.744775D-02 0.000000D+00
60 0.156602D-05 0.113217D-02 0.327569D-01 0.447090D-01 0.000000D+00
46 47 48 49 50
46 0.100000D+01
47 -0.458459D+00 0.100000D+01
48 0.247212D-01 0.608695D-02 0.100000D+01
49 0.141935D+00 0.105754D+00 0.248362D+00 0.100000D+01
50 0.183939D+00 0.911425D-01 0.000000D+00 0.000000D+00 0.100000D+01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.167186D+00 -0.995220D-01 0.000000D+00 0.000000D+00 0.000000D+00
53 0.917303D-01 0.145542D-01 0.614106D-01 0.487313D+00 -0.989422D-01
54 -0.130818D-01 0.547832D-01 0.613764D-01 0.487176D+00 -0.364496D+00
55 0.183508D-03 0.132621D-02 0.000000D+00 0.296951D-05 0.106351D-04
56 0.451249D-02 0.364447D-01 0.296951D-05 0.173392D-02 0.341033D-02
57 -0.744775D-02 -0.464503D-01 -0.106351D-04 -0.341033D-02 -0.632609D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.196379D-01 -0.245453D-01 0.000000D+00 0.284206D-03 0.575469D-03
60 -0.166522D-01 0.621407D-01 0.575235D-05 0.117043D-02 0.203040D-02
51 52 53 54 55
51 0.100000D+01
52 0.000000D+00 0.100000D+01
53 0.000000D+00 0.454567D+00 0.100000D+01
54 0.000000D+00 -0.288941D+00 0.149278D+00 0.100000D+01
55 0.000000D+00 0.000000D+00 0.232638D-05 0.000000D+00 0.100000D+01
56 0.000000D+00 -0.284206D-03 0.677222D-03 0.191859D-03 0.248362D+00
57 0.000000D+00 0.575469D-03 -0.122432D-02 -0.393225D-03 0.000000D+00
58 0.579254D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.000000D+00 0.531296D-03 0.423298D-03 -0.311029D-04 0.000000D+00
60 0.000000D+00 -0.755426D-03 0.238111D-03 0.252906D-03 0.610287D-01
56 57 58 59 60
56 0.100000D+01
57 0.000000D+00 0.100000D+01
58 0.000000D+00 0.000000D+00 0.100000D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
60 0.485781D+00 0.995177D-02 0.000000D+00 -0.464178D+00 0.100000D+01
*** Kinetic Energy ***
1 2 3 4 5
1 0.158911D+02
2 -0.858900D-01 0.472250D+00
3 0.000000D+00 0.000000D+00 0.147773D+01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
6 -0.232445D-04 -0.841008D-02 0.000000D+00 0.000000D+00 -0.118920D-01
7 -0.841008D-02 0.409130D-01 0.000000D+00 0.000000D+00 0.140221D+00
8 0.000000D+00 0.000000D+00 0.680428D-01 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.680428D-01 0.000000D+00
10 0.118920D-01 -0.140221D+00 0.000000D+00 0.000000D+00 -0.293395D+00
11 0.000000D+00 -0.207833D-02 -0.163216D-02 0.000000D+00 -0.290219D-02
12 -0.207833D-02 -0.171082D-01 -0.545696D-02 0.000000D+00 -0.970318D-02
13 0.163216D-02 0.545696D-02 -0.490764D-02 0.000000D+00 -0.167196D-02
14 0.000000D+00 0.000000D+00 0.000000D+00 -0.396735D-02 0.000000D+00
15 0.290219D-02 0.970318D-02 -0.167196D-02 0.000000D+00 -0.694031D-02
16 0.000000D+00 -0.598860D-03 -0.110805D-02 0.000000D+00 -0.664782D-03
17 -0.598860D-03 -0.108352D-01 -0.102654D-01 0.000000D+00 -0.615882D-02
18 0.110805D-02 0.102654D-01 0.526959D-02 0.000000D+00 0.500829D-02
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.307815D-02 0.000000D+00
20 0.664782D-03 0.615882D-02 0.500829D-02 0.000000D+00 -0.733830D-04
21 0.000000D+00 -0.204093D-02 -0.328931D-02 0.000000D+00 -0.748124D-04
22 -0.204093D-02 -0.170258D-01 -0.112597D-01 0.000000D+00 -0.256091D-03
23 0.328931D-02 0.112597D-01 -0.737734D-02 0.000000D+00 -0.773153D-04
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.397798D-02 0.000000D+00
25 0.748124D-04 0.256091D-03 -0.773153D-04 0.000000D+00 -0.397974D-02
26 -0.225903D-02 -0.150264D-01 0.736339D-03 0.000000D+00 -0.151937D-02
27 -0.141372D-03 -0.356656D-02 -0.160407D-02 0.000000D+00 -0.440213D-02
28 -0.140141D-03 -0.354880D-02 -0.461912D-02 0.000000D+00 0.661304D-03
29 0.000000D+00 0.000000D+00 -0.147255D-05 0.000000D+00 0.000000D+00
30 0.000000D+00 -0.356088D-03 -0.578650D-03 0.000000D+00 -0.357019D-03
31 0.147255D-05 0.578650D-03 0.842870D-03 0.000000D+00 0.581611D-03
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.997942D-04 0.000000D+00
33 0.000000D+00 0.357019D-03 0.581611D-03 0.000000D+00 0.259052D-03
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 -0.151227D-04 -0.339114D-04 0.000000D+00 -0.124385D-04
36 0.000000D+00 0.339114D-04 0.712043D-04 0.000000D+00 0.276925D-04
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.429456D-05 0.000000D+00
38 0.000000D+00 0.124385D-04 0.276925D-04 0.000000D+00 0.586285D-05
39 0.000000D+00 -0.360087D-04 -0.725174D-04 0.000000D+00 -0.105055D-04
40 0.000000D+00 -0.108365D-03 -0.147755D-03 0.000000D+00 -0.140636D-03
41 0.000000D+00 0.000000D+00 -0.166764D-05 0.000000D+00 0.000000D+00
42 -0.639583D-05 -0.818784D-02 0.960075D-02 0.000000D+00 0.624413D-02
43 -0.818784D-02 0.274103D-01 -0.958433D-01 0.000000D+00 -0.623346D-01
44 -0.960075D-02 0.958433D-01 -0.159475D+00 0.000000D+00 -0.136731D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.507571D-01 0.000000D+00
46 -0.624413D-02 0.623346D-01 -0.136731D+00 0.000000D+00 -0.381697D-01
47 -0.223489D-02 -0.150434D-01 0.102011D-02 0.000000D+00 0.178112D-02
48 0.000000D+00 -0.166585D-02 0.283672D-02 0.000000D+00 0.393152D-03
49 -0.166585D-02 -0.160359D-01 0.122093D-01 0.000000D+00 0.169214D-02
50 -0.283672D-02 -0.122093D-01 -0.258713D-02 0.000000D+00 0.196563D-03
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.400540D-02 0.000000D+00
52 -0.393152D-03 -0.169214D-02 0.196563D-03 0.000000D+00 -0.397816D-02
53 -0.765003D-03 -0.936445D-02 0.868255D-02 0.000000D+00 -0.228141D-02
54 -0.107868D-03 -0.305714D-02 0.394544D-02 0.000000D+00 0.120377D-02
55 -0.227575D-04 -0.840812D-02 -0.105257D-01 0.000000D+00 0.554704D-02
56 -0.840812D-02 0.406645D-01 0.123639D+00 0.000000D+00 -0.651575D-01
57 0.105257D-01 -0.123639D+00 -0.214283D+00 0.000000D+00 0.148612D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.677143D-01 0.000000D+00
59 -0.554704D-02 0.651575D-01 0.148612D+00 0.000000D+00 -0.106044D-01
60 -0.227378D-02 -0.150128D-01 -0.859157D-03 0.000000D+00 0.118061D-02
6 7 8 9 10
6 0.158911D+02
7 -0.858900D-01 0.472250D+00
8 0.000000D+00 0.000000D+00 0.147773D+01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
11 -0.316269D-04 -0.842909D-02 -0.100724D-01 0.000000D+00 -0.601794D-02
12 -0.842909D-02 0.446381D-01 0.126298D+00 0.000000D+00 0.754592D-01
13 0.100724D-01 -0.126298D+00 -0.205666D+00 0.000000D+00 -0.166503D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.730146D-01 0.000000D+00
15 0.601794D-02 -0.754592D-01 -0.166503D+00 0.000000D+00 -0.264659D-01
16 0.000000D+00 -0.204093D-02 -0.328931D-02 0.000000D+00 -0.748124D-04
17 -0.204093D-02 -0.170258D-01 -0.112597D-01 0.000000D+00 -0.256091D-03
18 0.328931D-02 0.112597D-01 -0.737734D-02 0.000000D+00 -0.773153D-04
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.397798D-02 0.000000D+00
20 0.748124D-04 0.256091D-03 -0.773153D-04 0.000000D+00 -0.397974D-02
21 0.000000D+00 -0.723441D-03 -0.132010D-02 0.000000D+00 0.731956D-03
22 -0.723441D-03 -0.117290D-01 -0.108534D-01 0.000000D+00 0.601791D-02
23 0.132010D-02 0.108534D-01 0.485775D-02 0.000000D+00 -0.452065D-02
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.329534D-02 0.000000D+00
25 -0.731956D-03 -0.601791D-02 -0.452065D-02 0.000000D+00 -0.788779D-03
26 -0.107809D-01 0.104392D+00 -0.222664D+00 0.000000D+00 0.127338D+00
27 -0.230172D-02 -0.149805D-01 -0.553077D-03 0.000000D+00 -0.851812D-03
28 -0.263627D-04 -0.137915D-02 -0.180645D-02 0.000000D+00 0.101040D-02
29 0.000000D+00 -0.997533D-05 -0.315180D-04 0.000000D+00 -0.739732D-05
30 -0.997533D-05 -0.160263D-02 -0.257162D-02 0.000000D+00 -0.603563D-03
31 0.315180D-04 0.257162D-02 0.373531D-02 0.000000D+00 0.983744D-03
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.456146D-03 0.000000D+00
33 0.739732D-05 0.603563D-03 0.983744D-03 0.000000D+00 -0.225260D-03
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 -0.465912D-04 -0.103377D-03 0.000000D+00 -0.840374D-05
36 0.000000D+00 0.103377D-03 0.214816D-03 0.000000D+00 0.185303D-04
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.131301D-04 0.000000D+00
38 0.000000D+00 0.840374D-05 0.185303D-04 0.000000D+00 -0.116237D-04
39 0.000000D+00 -0.374099D-04 -0.753188D-04 0.000000D+00 0.963029D-05
40 -0.146807D-04 -0.993408D-03 -0.135215D-02 0.000000D+00 -0.746134D-03
41 0.000000D+00 -0.356246D-05 -0.817348D-05 0.000000D+00 -0.152025D-05
42 0.000000D+00 -0.155035D-02 0.133136D-02 0.000000D+00 0.237298D-02
43 -0.155035D-02 -0.156657D-01 0.614468D-02 0.000000D+00 0.109521D-01
44 -0.133136D-02 -0.614468D-02 -0.330668D-02 0.000000D+00 0.120630D-02
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.398348D-02 0.000000D+00
46 -0.237298D-02 -0.109521D-01 0.120630D-02 0.000000D+00 -0.183339D-02
47 -0.118655D-03 -0.322760D-02 0.134498D-02 0.000000D+00 0.410067D-02
48 0.000000D+00 -0.284617D-03 0.560860D-03 0.000000D+00 0.394574D-03
49 -0.284617D-03 -0.781166D-02 0.800983D-02 0.000000D+00 0.563504D-02
50 -0.560860D-03 -0.800983D-02 0.558531D-02 0.000000D+00 0.552427D-02
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.226707D-02 0.000000D+00
52 -0.394574D-03 -0.563504D-02 0.552427D-02 0.000000D+00 0.161934D-02
53 -0.775247D-03 -0.943476D-02 0.872429D-02 0.000000D+00 0.221822D-02
54 -0.913060D-05 -0.761844D-03 0.984035D-03 0.000000D+00 0.714627D-03
55 0.000000D+00 -0.218982D-02 -0.178022D-02 0.000000D+00 0.294865D-02
56 -0.218982D-02 -0.173377D-01 -0.554044D-02 0.000000D+00 0.917683D-02
57 0.178022D-02 0.554044D-02 -0.538880D-02 0.000000D+00 0.242052D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.392743D-02 0.000000D+00
59 -0.294865D-02 -0.917683D-02 0.242052D-02 0.000000D+00 -0.793662D-02
60 -0.148857D-03 -0.367313D-02 -0.179295D-02 0.000000D+00 0.445143D-02
11 12 13 14 15
11 0.158911D+02
12 -0.858900D-01 0.472250D+00
13 0.000000D+00 0.000000D+00 0.147773D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
16 -0.227575D-04 -0.840812D-02 -0.105257D-01 0.000000D+00 0.554704D-02
17 -0.840812D-02 0.406645D-01 0.123639D+00 0.000000D+00 -0.651575D-01
18 0.105257D-01 -0.123639D+00 -0.214283D+00 0.000000D+00 0.148612D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.677143D-01 0.000000D+00
20 -0.554704D-02 0.651575D-01 0.148612D+00 0.000000D+00 -0.106044D-01
21 0.000000D+00 -0.218982D-02 -0.178022D-02 0.000000D+00 0.294865D-02
22 -0.218982D-02 -0.173377D-01 -0.554044D-02 0.000000D+00 0.917683D-02
23 0.178022D-02 0.554044D-02 -0.538880D-02 0.000000D+00 0.242052D-02
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.392743D-02 0.000000D+00
25 -0.294865D-02 -0.917683D-02 0.242052D-02 0.000000D+00 -0.793662D-02
26 -0.231036D-02 -0.149687D-01 0.872107D-03 0.000000D+00 0.704771D-04
27 -0.108141D-01 0.104056D+00 -0.548445D-02 0.000000D+00 0.255810D+00
28 -0.146823D-03 -0.364441D-02 -0.306918D-02 0.000000D+00 0.364939D-02
29 0.000000D+00 -0.176406D-02 -0.297538D-02 0.000000D+00 -0.181493D-03
30 -0.176406D-02 -0.163252D-01 -0.120694D-01 0.000000D+00 -0.736213D-03
31 0.297538D-02 0.120694D-01 -0.378479D-02 0.000000D+00 0.138879D-04
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.401247D-02 0.000000D+00
33 0.181493D-03 0.736213D-03 0.138879D-04 0.000000D+00 -0.401162D-02
34 0.000000D+00 -0.117221D-04 -0.375182D-04 0.000000D+00 0.312665D-05
35 -0.117221D-04 -0.173240D-02 -0.281994D-02 0.000000D+00 0.235005D-03
36 0.375182D-04 0.281994D-02 0.417082D-02 0.000000D+00 -0.388734D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.493796D-03 0.000000D+00
38 -0.312665D-05 -0.235005D-03 -0.388734D-03 0.000000D+00 -0.461400D-03
39 -0.676765D-05 -0.644598D-03 -0.988155D-03 0.000000D+00 0.341644D-03
40 -0.112977D-02 -0.116084D-01 -0.821068D-02 0.000000D+00 -0.433870D-02
41 -0.101874D-05 -0.224468D-03 -0.397926D-03 0.000000D+00 -0.314748D-04
42 0.000000D+00 -0.865973D-05 0.181327D-04 0.000000D+00 0.218026D-04
43 -0.865973D-05 -0.149681D-02 0.158982D-02 0.000000D+00 0.191158D-02
44 -0.181327D-04 -0.158982D-02 0.128890D-02 0.000000D+00 0.206139D-02
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.425507D-03 0.000000D+00
46 -0.218026D-04 -0.191158D-02 0.206139D-02 0.000000D+00 0.205309D-02
47 -0.100512D-05 -0.222792D-03 0.195600D-03 0.000000D+00 0.344815D-03
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.257535D-03 0.419934D-03 0.000000D+00 0.281018D-03
50 0.000000D+00 -0.419934D-03 0.612752D-03 0.000000D+00 0.458324D-03
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.721356D-04 0.000000D+00
52 0.000000D+00 -0.281018D-03 0.458324D-03 0.000000D+00 0.234573D-03
53 -0.808014D-05 -0.711603D-03 0.107627D-02 0.000000D+00 0.386145D-03
54 0.000000D+00 -0.132036D-04 0.235366D-04 0.000000D+00 0.162961D-04
55 0.000000D+00 -0.750744D-03 -0.303461D-04 0.000000D+00 0.155531D-02
56 -0.750744D-03 -0.119096D-01 -0.243558D-03 0.000000D+00 0.124830D-01
57 0.303461D-04 0.243558D-03 -0.333350D-02 0.000000D+00 -0.204446D-03
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.333749D-02 0.000000D+00
59 -0.155531D-02 -0.124830D-01 -0.204446D-03 0.000000D+00 0.714090D-02
60 -0.274283D-04 -0.141018D-02 -0.423273D-04 0.000000D+00 0.211066D-02
16 17 18 19 20
16 0.158911D+02
17 -0.858900D-01 0.472250D+00
18 0.000000D+00 0.000000D+00 0.147773D+01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
21 -0.232445D-04 -0.841008D-02 0.000000D+00 0.000000D+00 0.118920D-01
22 -0.841008D-02 0.409130D-01 0.000000D+00 0.000000D+00 -0.140221D+00
23 0.000000D+00 0.000000D+00 0.680428D-01 0.000000D+00 0.000000D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.680428D-01 0.000000D+00
25 -0.118920D-01 0.140221D+00 0.000000D+00 0.000000D+00 -0.293395D+00
26 -0.140141D-03 -0.354880D-02 0.461912D-02 0.000000D+00 -0.661304D-03
27 -0.227378D-02 -0.150128D-01 0.859157D-03 0.000000D+00 -0.118061D-02
28 -0.225903D-02 -0.150264D-01 -0.736339D-03 0.000000D+00 0.151937D-02
29 -0.639583D-05 -0.818784D-02 -0.960075D-02 0.000000D+00 -0.624413D-02
30 -0.818784D-02 0.274103D-01 0.958433D-01 0.000000D+00 0.623346D-01
31 0.960075D-02 -0.958433D-01 -0.159475D+00 0.000000D+00 -0.136731D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.507571D-01 0.000000D+00
33 0.624413D-02 -0.623346D-01 -0.136731D+00 0.000000D+00 -0.381697D-01
34 0.000000D+00 -0.166585D-02 -0.283672D-02 0.000000D+00 -0.393152D-03
35 -0.166585D-02 -0.160359D-01 -0.122093D-01 0.000000D+00 -0.169214D-02
36 0.283672D-02 0.122093D-01 -0.258713D-02 0.000000D+00 0.196563D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.400540D-02 0.000000D+00
38 0.393152D-03 0.169214D-02 0.196563D-03 0.000000D+00 -0.397816D-02
39 -0.765003D-03 -0.936445D-02 -0.868255D-02 0.000000D+00 0.228141D-02
40 -0.223489D-02 -0.150434D-01 -0.102011D-02 0.000000D+00 -0.178112D-02
41 -0.107868D-03 -0.305714D-02 -0.394544D-02 0.000000D+00 -0.120377D-02
42 0.000000D+00 0.000000D+00 0.147255D-05 0.000000D+00 0.000000D+00
43 0.000000D+00 -0.356088D-03 0.578650D-03 0.000000D+00 0.357019D-03
44 -0.147255D-05 -0.578650D-03 0.842870D-03 0.000000D+00 0.581611D-03
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.997942D-04 0.000000D+00
46 0.000000D+00 -0.357019D-03 0.581611D-03 0.000000D+00 0.259052D-03
47 0.000000D+00 -0.108365D-03 0.147755D-03 0.000000D+00 0.140636D-03
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.151227D-04 0.339114D-04 0.000000D+00 0.124385D-04
50 0.000000D+00 -0.339114D-04 0.712043D-04 0.000000D+00 0.276925D-04
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.429456D-05 0.000000D+00
52 0.000000D+00 -0.124385D-04 0.276925D-04 0.000000D+00 0.586285D-05
53 0.000000D+00 -0.360087D-04 0.725174D-04 0.000000D+00 0.105055D-04
54 0.000000D+00 0.000000D+00 0.166764D-05 0.000000D+00 0.000000D+00
55 0.000000D+00 -0.207833D-02 0.163216D-02 0.000000D+00 0.290219D-02
56 -0.207833D-02 -0.171082D-01 0.545696D-02 0.000000D+00 0.970318D-02
57 -0.163216D-02 -0.545696D-02 -0.490764D-02 0.000000D+00 -0.167196D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.396735D-02 0.000000D+00
59 -0.290219D-02 -0.970318D-02 -0.167196D-02 0.000000D+00 -0.694031D-02
60 -0.141372D-03 -0.356656D-02 0.160407D-02 0.000000D+00 0.440213D-02
21 22 23 24 25
21 0.158911D+02
22 -0.858900D-01 0.472250D+00
23 0.000000D+00 0.000000D+00 0.147773D+01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
26 -0.263627D-04 -0.137915D-02 0.180645D-02 0.000000D+00 -0.101040D-02
27 -0.148857D-03 -0.367313D-02 0.179295D-02 0.000000D+00 -0.445143D-02
28 -0.107809D-01 0.104392D+00 0.222664D+00 0.000000D+00 -0.127338D+00
29 0.000000D+00 -0.155035D-02 -0.133136D-02 0.000000D+00 -0.237298D-02
30 -0.155035D-02 -0.156657D-01 -0.614468D-02 0.000000D+00 -0.109521D-01
31 0.133136D-02 0.614468D-02 -0.330668D-02 0.000000D+00 0.120630D-02
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.398348D-02 0.000000D+00
33 0.237298D-02 0.109521D-01 0.120630D-02 0.000000D+00 -0.183339D-02
34 0.000000D+00 -0.284617D-03 -0.560860D-03 0.000000D+00 -0.394574D-03
35 -0.284617D-03 -0.781166D-02 -0.800983D-02 0.000000D+00 -0.563504D-02
36 0.560860D-03 0.800983D-02 0.558531D-02 0.000000D+00 0.552427D-02
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.226707D-02 0.000000D+00
38 0.394574D-03 0.563504D-02 0.552427D-02 0.000000D+00 0.161934D-02
39 -0.775247D-03 -0.943476D-02 -0.872429D-02 0.000000D+00 -0.221822D-02
40 -0.118655D-03 -0.322760D-02 -0.134498D-02 0.000000D+00 -0.410067D-02
41 -0.913060D-05 -0.761844D-03 -0.984035D-03 0.000000D+00 -0.714627D-03
42 0.000000D+00 -0.997533D-05 0.315180D-04 0.000000D+00 0.739732D-05
43 -0.997533D-05 -0.160263D-02 0.257162D-02 0.000000D+00 0.603563D-03
44 -0.315180D-04 -0.257162D-02 0.373531D-02 0.000000D+00 0.983744D-03
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.456146D-03 0.000000D+00
46 -0.739732D-05 -0.603563D-03 0.983744D-03 0.000000D+00 -0.225260D-03
47 -0.146807D-04 -0.993408D-03 0.135215D-02 0.000000D+00 0.746134D-03
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.465912D-04 0.103377D-03 0.000000D+00 0.840374D-05
50 0.000000D+00 -0.103377D-03 0.214816D-03 0.000000D+00 0.185303D-04
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.131301D-04 0.000000D+00
52 0.000000D+00 -0.840374D-05 0.185303D-04 0.000000D+00 -0.116237D-04
53 0.000000D+00 -0.374099D-04 0.753188D-04 0.000000D+00 -0.963029D-05
54 0.000000D+00 -0.356246D-05 0.817348D-05 0.000000D+00 0.152025D-05
55 -0.316269D-04 -0.842909D-02 0.100724D-01 0.000000D+00 0.601794D-02
56 -0.842909D-02 0.446381D-01 -0.126298D+00 0.000000D+00 -0.754592D-01
57 -0.100724D-01 0.126298D+00 -0.205666D+00 0.000000D+00 -0.166503D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.730146D-01 0.000000D+00
59 -0.601794D-02 0.754592D-01 -0.166503D+00 0.000000D+00 -0.264659D-01
60 -0.230172D-02 -0.149805D-01 0.553077D-03 0.000000D+00 0.851812D-03
26 27 28 29 30
26 0.760032D+00
27 -0.107570D-01 0.760032D+00
28 -0.111237D-03 -0.562595D-03 0.760032D+00
29 0.000000D+00 -0.102200D-02 -0.842549D-03 0.158911D+02
30 -0.204318D-03 -0.109972D-01 -0.988521D-02 -0.858900D-01 0.472250D+00
31 0.365215D-03 0.872666D-02 0.988160D-03 0.000000D+00 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.256189D-04 -0.325032D-02 0.908584D-02 0.000000D+00 0.000000D+00
34 0.000000D+00 -0.150471D-04 -0.853829D-03 -0.784892D-04 -0.834194D-02
35 -0.362471D-05 -0.100721D-02 -0.995882D-02 -0.834194D-02 0.569588D-01
36 0.844887D-05 0.146544D-02 0.512486D-02 0.956402D-02 -0.158710D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 -0.545227D-03 0.759033D-02 -0.355064D-02 0.589209D-01
39 -0.237719D-05 -0.224727D-03 -0.113852D-01 -0.235726D-02 -0.148896D-01
40 -0.231318D-03 -0.112525D-01 -0.153827D-02 -0.108685D-01 0.103497D+00
41 0.000000D+00 -0.236504D-03 -0.160309D-02 -0.239228D-02 -0.148136D-01
42 -0.842549D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 -0.988521D-02 -0.178503D-03 -0.204318D-03 0.000000D+00 -0.155816D-05
44 -0.988160D-03 -0.166472D-03 -0.365215D-03 0.000000D+00 -0.355431D-05
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.908584D-02 -0.277176D-03 -0.256189D-04 0.000000D+00 -0.222292D-05
47 -0.153827D-02 -0.198543D-04 -0.231318D-03 0.000000D+00 0.000000D+00
48 -0.853829D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 -0.995882D-02 -0.516733D-04 -0.362471D-05 0.000000D+00 0.000000D+00
50 -0.512486D-02 -0.736228D-04 -0.844887D-05 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 -0.759033D-02 -0.714630D-04 0.000000D+00 0.000000D+00 0.000000D+00
53 -0.113852D-01 -0.266036D-03 -0.237719D-05 0.000000D+00 0.000000D+00
54 -0.160309D-02 -0.271909D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.146823D-03 -0.274283D-04 -0.231036D-02 0.000000D+00 -0.865973D-05
56 -0.364441D-02 -0.141018D-02 -0.149687D-01 -0.865973D-05 -0.149681D-02
57 0.306918D-02 0.423273D-04 -0.872107D-03 -0.181327D-04 -0.158982D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.364939D-02 -0.211066D-02 -0.704771D-04 -0.218026D-04 -0.191158D-02
60 -0.562595D-03 -0.113902D-03 -0.107570D-01 0.000000D+00 -0.178503D-03
31 32 33 34 35
31 0.147773D+01
32 0.000000D+00 0.147773D+01
33 0.000000D+00 0.000000D+00 0.147773D+01
34 -0.956402D-02 0.000000D+00 0.355064D-02 0.158911D+02
35 0.158710D+00 0.000000D+00 -0.589209D-01 -0.858900D-01 0.472250D+00
36 -0.289645D+00 0.000000D+00 0.140978D+00 0.000000D+00 0.000000D+00
37 0.000000D+00 0.900932D-01 0.000000D+00 0.000000D+00 0.000000D+00
38 0.140978D+00 0.000000D+00 0.377553D-01 0.000000D+00 0.000000D+00
39 -0.595516D-04 0.000000D+00 0.613641D-04 -0.107283D-01 0.104917D+00
40 -0.381261D-01 0.000000D+00 0.251938D+00 -0.244243D-02 -0.146794D-01
41 0.529181D-03 0.000000D+00 0.532172D-04 -0.107361D-01 0.104840D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.355431D-05 0.000000D+00 0.222292D-05 0.000000D+00 0.000000D+00
44 0.760643D-05 0.000000D+00 0.503831D-05 0.000000D+00 0.000000D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.503831D-05 0.000000D+00 0.270154D-05 0.000000D+00 0.000000D+00
47 0.121472D-05 0.000000D+00 0.106058D-05 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.181327D-04 0.000000D+00 0.218026D-04 0.000000D+00 0.000000D+00
56 0.158982D-02 0.000000D+00 0.191158D-02 0.000000D+00 -0.257535D-03
57 0.128890D-02 0.000000D+00 0.206139D-02 0.000000D+00 -0.419934D-03
58 0.000000D+00 -0.425507D-03 0.000000D+00 0.000000D+00 0.000000D+00
59 0.206139D-02 0.000000D+00 0.205309D-02 0.000000D+00 -0.281018D-03
60 0.166472D-03 0.000000D+00 0.277176D-03 0.000000D+00 -0.516733D-04
36 37 38 39 40
36 0.147773D+01
37 0.000000D+00 0.147773D+01
38 0.000000D+00 0.000000D+00 0.147773D+01
39 0.547656D-01 0.000000D+00 -0.251608D+00 0.760032D+00
40 -0.982865D-03 0.000000D+00 0.107323D-02 -0.575572D-02 0.760032D+00
41 0.201674D+00 0.000000D+00 0.159870D+00 -0.773196D-02 -0.109601D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.121472D-05
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.106058D-05
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 -0.808014D-05 -0.100512D-05
56 0.419934D-03 0.000000D+00 0.281018D-03 -0.711603D-03 -0.222792D-03
57 0.612752D-03 0.000000D+00 0.458324D-03 -0.107627D-02 -0.195600D-03
58 0.000000D+00 -0.721356D-04 0.000000D+00 0.000000D+00 0.000000D+00
59 0.458324D-03 0.000000D+00 0.234573D-03 -0.386145D-03 -0.344815D-03
60 0.736228D-04 0.000000D+00 0.714630D-04 -0.266036D-03 -0.198543D-04
41 42 43 44 45
41 0.760032D+00
42 0.000000D+00 0.158911D+02
43 0.000000D+00 -0.858900D-01 0.472250D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 -0.108685D-01 0.103497D+00 0.381261D-01 0.000000D+00
48 0.000000D+00 -0.784892D-04 -0.834194D-02 0.956402D-02 0.000000D+00
49 0.000000D+00 -0.834194D-02 0.569588D-01 -0.158710D+00 0.000000D+00
50 0.000000D+00 -0.956402D-02 0.158710D+00 -0.289645D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.900932D-01
52 0.000000D+00 0.355064D-02 -0.589209D-01 0.140978D+00 0.000000D+00
53 0.000000D+00 -0.235726D-02 -0.148896D-01 0.595516D-04 0.000000D+00
54 0.000000D+00 -0.239228D-02 -0.148136D-01 -0.529181D-03 0.000000D+00
55 0.000000D+00 0.000000D+00 -0.176406D-02 -0.297538D-02 0.000000D+00
56 -0.132036D-04 -0.176406D-02 -0.163252D-01 -0.120694D-01 0.000000D+00
57 -0.235366D-04 0.297538D-02 0.120694D-01 -0.378479D-02 0.000000D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.401247D-02
59 -0.162961D-04 0.181493D-03 0.736213D-03 0.138879D-04 0.000000D+00
60 -0.271909D-05 -0.102200D-02 -0.109972D-01 -0.872666D-02 0.000000D+00
46 47 48 49 50
46 0.147773D+01
47 -0.251938D+00 0.760032D+00
48 -0.355064D-02 -0.244243D-02 0.158911D+02
49 0.589209D-01 -0.146794D-01 -0.858900D-01 0.472250D+00
50 0.140978D+00 0.982865D-03 0.000000D+00 0.000000D+00 0.147773D+01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.377553D-01 -0.107323D-02 0.000000D+00 0.000000D+00 0.000000D+00
53 -0.613641D-04 -0.575572D-02 -0.107283D-01 0.104917D+00 -0.547656D-01
54 -0.532172D-04 -0.109601D-01 -0.107361D-01 0.104840D+00 -0.201674D+00
55 -0.181493D-03 -0.112977D-02 0.000000D+00 -0.117221D-04 -0.375182D-04
56 -0.736213D-03 -0.116084D-01 -0.117221D-04 -0.173240D-02 -0.281994D-02
57 0.138879D-04 0.821068D-02 0.375182D-04 0.281994D-02 0.417082D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.401162D-02 0.433870D-02 -0.312665D-05 -0.235005D-03 -0.388734D-03
60 0.325032D-02 -0.112525D-01 -0.150471D-04 -0.100721D-02 -0.146544D-02
51 52 53 54 55
51 0.147773D+01
52 0.000000D+00 0.147773D+01
53 0.000000D+00 0.251608D+00 0.760032D+00
54 0.000000D+00 -0.159870D+00 -0.773196D-02 0.760032D+00
55 0.000000D+00 0.312665D-05 -0.676765D-05 -0.101874D-05 0.158911D+02
56 0.000000D+00 0.235005D-03 -0.644598D-03 -0.224468D-03 -0.858900D-01
57 0.000000D+00 -0.388734D-03 0.988155D-03 0.397926D-03 0.000000D+00
58 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.000000D+00 -0.461400D-03 -0.341644D-03 0.314748D-04 0.000000D+00
60 0.000000D+00 0.545227D-03 -0.224727D-03 -0.236504D-03 -0.108141D-01
56 57 58 59 60
56 0.472250D+00
57 0.000000D+00 0.147773D+01
58 0.000000D+00 0.000000D+00 0.147773D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
60 0.104056D+00 0.548445D-02 0.000000D+00 -0.255810D+00 0.760032D+00
Entering OneElI...
Calculate potential energy integrals
NBasis = 60 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 83.
PRISM was handed 131016545 working-precision words and 418 shell-pairs
IPart= 0 NShTot= 8360 NBatch= 418 AvBLen= 20.0
PrSmSu: NxtVal= 84.
***** Potential Energy *****
1 2 3 4 5
1 0.481640D+02
2 0.779629D+01 0.196676D+02
3 0.394717D-01 0.452662D+00 0.199557D+02
4 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02
5 0.294113D-01 0.338883D+00 0.750926D-01 0.000000D+00 0.198409D+02
6 0.121037D-04 0.110712D+01 0.242418D-02 0.000000D+00 0.183764D+01
7 0.113144D+01 0.681854D+01 0.185825D+00 0.000000D+00 0.736013D+01
8 0.136781D-02 0.207770D+00 0.377245D+01 0.000000D+00 0.247953D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 0.000000D+00
10 -0.187805D+01 -0.748413D+01 -0.170590D+00 0.000000D+00 -0.653666D+01
11 0.000000D+00 0.480763D-01 0.557437D-01 0.000000D+00 0.989741D-01
12 0.492758D-01 0.107621D+01 0.782661D+00 0.000000D+00 0.140060D+01
13 -0.570579D-01 -0.793127D+00 -0.192470D+00 0.000000D+00 -0.113129D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00 0.000000D+00
15 -0.101506D+00 -0.140463D+01 -0.111930D+01 0.000000D+00 -0.156866D+01
16 0.000000D+00 0.906582D-02 0.214429D-01 0.000000D+00 0.128637D-01
17 0.906582D-02 0.408892D+00 0.575341D+00 0.000000D+00 0.345241D+00
18 -0.214429D-01 -0.575341D+00 -0.710852D+00 0.000000D+00 -0.522290D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.140909D+00 0.000000D+00
20 -0.128637D-01 -0.345241D+00 -0.522290D+00 0.000000D+00 -0.154239D+00
21 0.000000D+00 0.469378D-01 0.111194D+00 0.000000D+00 0.260015D-02
22 0.479473D-01 0.105816D+01 0.158072D+01 0.000000D+00 0.336070D-01
23 -0.113604D+00 -0.158764D+01 -0.216949D+01 0.000000D+00 -0.532113D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 0.000000D+00
25 -0.255062D-02 -0.372672D-01 -0.597613D-01 0.000000D+00 0.428421D+00
26 0.158720D+00 0.162462D+01 -0.823226D+00 0.000000D+00 0.188660D+01
27 0.245396D-02 0.110068D+00 0.642285D-01 0.000000D+00 0.171262D+00
28 0.242611D-02 0.109131D+00 0.180037D+00 0.000000D+00 -0.237704D-01
29 0.000000D+00 0.215133D-05 0.765379D-05 0.000000D+00 0.471964D-05
30 0.233225D-05 0.490459D-02 0.929663D-02 0.000000D+00 0.572827D-02
31 -0.829266D-05 -0.921997D-02 -0.161414D-01 0.000000D+00 -0.109127D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.137554D-02 0.000000D+00
33 -0.511617D-05 -0.569733D-02 -0.109447D-01 0.000000D+00 -0.518650D-02
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.132427D-03 0.326561D-03 0.000000D+00 0.122119D-03
36 0.000000D+00 -0.332841D-03 -0.783929D-03 0.000000D+00 -0.307048D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 0.358946D-04 0.000000D+00
38 0.000000D+00 -0.119715D-03 -0.295314D-03 0.000000D+00 -0.692632D-04
39 0.000000D+00 0.429729D-03 0.967023D-03 0.000000D+00 0.147864D-03
40 0.197281D-05 0.153863D-02 0.240510D-02 0.000000D+00 0.227538D-02
41 0.000000D+00 0.565582D-05 0.140889D-04 0.000000D+00 0.614874D-05
42 0.275498D-05 0.871284D+00 -0.121987D+01 0.000000D+00 -0.792245D+00
43 0.933083D+00 0.574658D+01 -0.528421D+01 0.000000D+00 -0.339025D+01
44 0.130610D+01 0.548981D+01 -0.321312D+01 0.000000D+00 -0.403940D+01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.294759D+01 0.000000D+00
46 0.849582D+00 0.363897D+01 -0.414581D+01 0.000000D+00 0.348105D+00
47 0.154126D+00 0.151331D+01 -0.981286D+00 0.000000D+00 -0.162585D+01
48 0.000000D+00 0.309959D-01 -0.750500D-01 0.000000D+00 -0.104243D-01
49 0.354103D-01 0.793816D+00 -0.117891D+01 0.000000D+00 -0.185800D+00
50 0.857653D-01 0.122281D+01 -0.166317D+01 0.000000D+00 -0.303752D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.289299D+00 0.000000D+00
52 0.119035D-01 0.143454D+00 -0.230837D+00 0.000000D+00 0.273000D+00
53 0.226866D-01 0.393415D+00 -0.552299D+00 0.000000D+00 0.136320D+00
54 0.174398D-02 0.794214D-01 -0.126682D+00 0.000000D+00 -0.395123D-01
55 0.117638D-04 0.109966D+01 0.161609D+01 0.000000D+00 -0.848677D+00
56 0.112736D+01 0.677080D+01 0.655783D+01 0.000000D+00 -0.321867D+01
57 -0.165484D+01 -0.647535D+01 -0.423295D+01 0.000000D+00 0.400440D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 0.000000D+00
59 0.873838D+00 0.367599D+01 0.447536D+01 0.000000D+00 0.147917D+01
60 0.161141D+00 0.162216D+01 0.127588D+01 0.000000D+00 -0.159942D+01
6 7 8 9 10
6 0.474100D+02
7 0.760903D+01 0.189070D+02
8 0.780408D-01 0.908546D+00 0.190694D+02
9 0.000000D+00 0.000000D+00 0.000000D+00 0.183769D+02
10 -0.662995D-01 -0.775356D+00 0.150108D+00 0.000000D+00 0.191385D+02
11 0.166037D-04 0.115330D+01 0.164427D+01 0.000000D+00 0.978487D+00
12 0.115691D+01 0.681260D+01 0.647833D+01 0.000000D+00 0.348706D+01
13 -0.164601D+01 -0.615496D+01 -0.370672D+01 0.000000D+00 -0.411871D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.364531D+01 0.000000D+00
15 -0.987271D+00 -0.406256D+01 -0.481521D+01 0.000000D+00 0.109535D+01
16 0.000000D+00 0.479473D-01 0.113604D+00 0.000000D+00 0.255062D-02
17 0.469378D-01 0.105816D+01 0.158764D+01 0.000000D+00 0.372672D-01
18 -0.111194D+00 -0.158072D+01 -0.216949D+01 0.000000D+00 -0.597613D-01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.393505D+00 0.000000D+00
20 -0.260015D-02 -0.336070D-01 -0.532113D-01 0.000000D+00 0.428421D+00
21 0.000000D+00 0.113382D-01 0.268174D-01 0.000000D+00 -0.148635D-01
22 0.113382D-01 0.467926D+00 0.663098D+00 0.000000D+00 -0.367982D+00
23 -0.268174D-01 -0.663098D+00 -0.828909D+00 0.000000D+00 0.563819D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.162887D+00 0.000000D+00
25 0.148635D-01 0.367982D+00 0.563819D+00 0.000000D+00 -0.128089D+00
26 0.188323D+01 0.801196D+01 -0.616147D+01 0.000000D+00 0.339124D+01
27 0.161924D+00 0.160182D+01 0.121373D+01 0.000000D+00 0.162594D+01
28 0.323425D-03 0.324190D-01 0.513040D-01 0.000000D+00 -0.286373D-01
29 0.000000D+00 0.661693D-04 0.235879D-03 0.000000D+00 0.552271D-04
30 0.701270D-04 0.293692D-01 0.567804D-01 0.000000D+00 0.124295D-01
31 -0.249771D-03 -0.569540D-01 -0.103575D+00 0.000000D+00 -0.250882D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.848533D-02 0.000000D+00
33 -0.587633D-04 -0.143656D-01 -0.287275D-01 0.000000D+00 0.282653D-02
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.464779D-03 0.115294D-02 0.000000D+00 0.840018D-04
36 0.000000D+00 -0.116770D-02 -0.276748D-02 0.000000D+00 -0.210701D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 0.125826D-03 0.000000D+00
38 0.000000D+00 -0.104588D-03 -0.258252D-03 0.000000D+00 0.116850D-03
39 0.000000D+00 0.457459D-03 0.103390D-02 0.000000D+00 -0.131662D-03
40 0.163105D-03 0.200811D-01 0.326635D-01 0.000000D+00 0.167271D-01
41 0.000000D+00 0.314404D-04 0.788693D-04 0.000000D+00 0.133643D-04
42 0.000000D+00 0.299389D-01 -0.361579D-01 0.000000D+00 -0.644573D-01
43 0.313955D-01 0.787111D+00 -0.546818D+00 0.000000D+00 -0.107101D+01
44 0.379963D-01 0.631458D+00 -0.164717D+00 0.000000D+00 -0.923706D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.286223D+00 0.000000D+00
46 0.675564D-01 0.103791D+01 -0.788047D+00 0.000000D+00 -0.122993D+01
47 0.192909D-02 0.931316D-01 -0.451567D-01 0.000000D+00 -0.149491D+00
48 0.000000D+00 0.308477D-02 -0.745620D-02 0.000000D+00 -0.525430D-02
49 0.345373D-02 0.202393D+00 -0.273469D+00 0.000000D+00 -0.208566D+00
50 0.835696D-02 0.294296D+00 -0.347012D+00 0.000000D+00 -0.319614D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.681774D-01 0.000000D+00
52 0.586740D-02 0.191027D+00 -0.274627D+00 0.000000D+00 -0.134698D+00
53 0.225128D-01 0.366024D+00 -0.505625D+00 0.000000D+00 -0.152079D+00
54 0.938715D-04 0.127701D-01 -0.189580D-01 0.000000D+00 -0.148507D-01
55 0.000000D+00 0.520490D-01 0.630597D-01 0.000000D+00 -0.104364D+00
56 0.522247D-01 0.113227D+01 0.858218D+00 0.000000D+00 -0.144730D+01
57 -0.632051D-01 -0.881512D+00 -0.267059D+00 0.000000D+00 0.123993D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 0.000000D+00
59 0.104756D+00 0.143508D+01 0.120097D+01 0.000000D+00 -0.155359D+01
60 0.256434D-02 0.116501D+00 0.723477D-01 0.000000D+00 -0.179375D+00
11 12 13 14 15
11 0.473013D+02
12 0.758202D+01 0.187984D+02
13 0.171634D-01 0.202716D+00 0.191485D+02
14 0.000000D+00 0.000000D+00 0.000000D+00 0.182728D+02
15 -0.105551D+00 -0.123077D+01 0.397776D-01 0.000000D+00 0.188377D+02
16 0.117638D-04 0.112736D+01 0.165484D+01 0.000000D+00 -0.873838D+00
17 0.109966D+01 0.677080D+01 0.647535D+01 0.000000D+00 -0.367599D+01
18 -0.161609D+01 -0.655783D+01 -0.423295D+01 0.000000D+00 0.447536D+01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.358762D+01 0.000000D+00
20 0.848677D+00 0.321867D+01 0.400440D+01 0.000000D+00 0.147917D+01
21 0.000000D+00 0.522247D-01 0.632051D-01 0.000000D+00 -0.104756D+00
22 0.520490D-01 0.113227D+01 0.881512D+00 0.000000D+00 -0.143508D+01
23 -0.630597D-01 -0.858218D+00 -0.267059D+00 0.000000D+00 0.120097D+01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.423602D+00 0.000000D+00
25 0.104364D+00 0.144730D+01 0.123993D+01 0.000000D+00 -0.155359D+01
26 0.162884D+00 0.161626D+01 -0.202932D+01 0.000000D+00 -0.300735D+00
27 0.187136D+01 0.790416D+01 -0.628550D-01 0.000000D+00 0.690457D+01
28 0.251226D-02 0.115512D+00 0.123683D+00 0.000000D+00 -0.147144D+00
29 0.000000D+00 0.358504D-01 0.867679D-01 0.000000D+00 0.522102D-02
30 0.375685D-01 0.857070D+00 0.129357D+01 0.000000D+00 0.176049D-01
31 -0.909011D-01 -0.130280D+01 -0.180158D+01 0.000000D+00 -0.367158D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.316006D+00 0.000000D+00
33 -0.564968D-02 -0.138418D+00 -0.216172D+00 0.000000D+00 0.333511D+00
34 0.000000D+00 0.744199D-04 0.269340D-03 0.000000D+00 -0.224445D-04
35 0.833412D-04 0.304938D-01 0.596842D-01 0.000000D+00 -0.595357D-02
36 -0.301554D-03 -0.605367D-01 -0.111937D+00 0.000000D+00 0.125739D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.885006D-02 0.000000D+00
38 0.248751D-04 0.423000D-02 0.906112D-02 0.000000D+00 0.861132D-02
39 0.672502D-04 0.121439D-01 0.215912D-01 0.000000D+00 -0.772879D-02
40 0.400778D-01 0.567875D+00 0.724294D+00 0.000000D+00 0.329961D+00
41 0.801506D-05 0.319132D-02 0.653189D-02 0.000000D+00 0.337401D-03
42 0.000000D+00 0.566472D-04 -0.133525D-03 0.000000D+00 -0.160546D-03
43 0.596587D-04 0.272524D-01 -0.342208D-01 0.000000D+00 -0.421607D-01
44 0.140645D-03 0.355434D-01 -0.374577D-01 0.000000D+00 -0.563465D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.785131D-02 0.000000D+00
46 0.168934D-03 0.416048D-01 -0.536435D-01 0.000000D+00 -0.571581D-01
47 0.798539D-05 0.359283D-02 -0.362051D-02 0.000000D+00 -0.644142D-02
48 0.000000D+00 0.000000D+00 -0.344597D-05 0.000000D+00 -0.230937D-05
49 0.109916D-05 0.296940D-02 -0.540314D-02 0.000000D+00 -0.381204D-02
50 0.391100D-05 0.578580D-02 -0.971608D-02 0.000000D+00 -0.748369D-02
51 0.000000D+00 0.000000D+00 0.000000D+00 0.842091D-03 0.000000D+00
52 0.261364D-05 0.367386D-02 -0.674343D-02 0.000000D+00 -0.382422D-02
53 0.818998D-04 0.124670D-01 -0.214981D-01 0.000000D+00 -0.867813D-02
54 0.000000D+00 0.123682D-03 -0.237144D-03 0.000000D+00 -0.173598D-03
55 0.000000D+00 0.118608D-01 0.619071D-03 0.000000D+00 -0.319409D-01
56 0.118608D-01 0.480592D+00 0.153753D-01 0.000000D+00 -0.776774D+00
57 -0.619071D-03 -0.153753D-01 0.190431D+00 0.000000D+00 0.276697D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.167641D+00 0.000000D+00
59 0.319409D-01 0.776774D+00 0.276697D-01 0.000000D+00 -0.116654D+01
60 0.337679D-03 0.333252D-01 0.116302D-02 0.000000D+00 -0.602568D-01
16 17 18 19 20
16 0.481640D+02
17 0.779629D+01 0.196676D+02
18 -0.394717D-01 -0.452662D+00 0.199557D+02
19 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02
20 -0.294113D-01 -0.338883D+00 0.750926D-01 0.000000D+00 0.198409D+02
21 0.121037D-04 0.110712D+01 -0.242418D-02 0.000000D+00 -0.183764D+01
22 0.113144D+01 0.681854D+01 -0.185825D+00 0.000000D+00 -0.736013D+01
23 -0.136781D-02 -0.207770D+00 0.377245D+01 0.000000D+00 0.247953D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01 0.000000D+00
25 0.187805D+01 0.748413D+01 -0.170590D+00 0.000000D+00 -0.653666D+01
26 0.242611D-02 0.109131D+00 -0.180037D+00 0.000000D+00 0.237704D-01
27 0.161141D+00 0.162216D+01 -0.127588D+01 0.000000D+00 0.159942D+01
28 0.158720D+00 0.162462D+01 0.823226D+00 0.000000D+00 -0.188660D+01
29 0.275498D-05 0.871284D+00 0.121987D+01 0.000000D+00 0.792245D+00
30 0.933083D+00 0.574658D+01 0.528421D+01 0.000000D+00 0.339025D+01
31 -0.130610D+01 -0.548981D+01 -0.321312D+01 0.000000D+00 -0.403940D+01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.294759D+01 0.000000D+00
33 -0.849582D+00 -0.363897D+01 -0.414581D+01 0.000000D+00 0.348105D+00
34 0.000000D+00 0.309959D-01 0.750500D-01 0.000000D+00 0.104243D-01
35 0.354103D-01 0.793816D+00 0.117891D+01 0.000000D+00 0.185800D+00
36 -0.857653D-01 -0.122281D+01 -0.166317D+01 0.000000D+00 -0.303752D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.289299D+00 0.000000D+00
38 -0.119035D-01 -0.143454D+00 -0.230837D+00 0.000000D+00 0.273000D+00
39 0.226866D-01 0.393415D+00 0.552299D+00 0.000000D+00 -0.136320D+00
40 0.154126D+00 0.151331D+01 0.981286D+00 0.000000D+00 0.162585D+01
41 0.174398D-02 0.794214D-01 0.126682D+00 0.000000D+00 0.395123D-01
42 0.000000D+00 0.215133D-05 -0.765379D-05 0.000000D+00 -0.471964D-05
43 0.233225D-05 0.490459D-02 -0.929663D-02 0.000000D+00 -0.572827D-02
44 0.829266D-05 0.921997D-02 -0.161414D-01 0.000000D+00 -0.109127D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.137554D-02 0.000000D+00
46 0.511617D-05 0.569733D-02 -0.109447D-01 0.000000D+00 -0.518650D-02
47 0.197281D-05 0.153863D-02 -0.240510D-02 0.000000D+00 -0.227538D-02
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.132427D-03 -0.326561D-03 0.000000D+00 -0.122119D-03
50 0.000000D+00 0.332841D-03 -0.783929D-03 0.000000D+00 -0.307048D-03
51 0.000000D+00 0.000000D+00 0.000000D+00 0.358946D-04 0.000000D+00
52 0.000000D+00 0.119715D-03 -0.295314D-03 0.000000D+00 -0.692632D-04
53 0.000000D+00 0.429729D-03 -0.967023D-03 0.000000D+00 -0.147864D-03
54 0.000000D+00 0.565582D-05 -0.140889D-04 0.000000D+00 -0.614874D-05
55 0.000000D+00 0.480763D-01 -0.557437D-01 0.000000D+00 -0.989741D-01
56 0.492758D-01 0.107621D+01 -0.782661D+00 0.000000D+00 -0.140060D+01
57 0.570579D-01 0.793127D+00 -0.192470D+00 0.000000D+00 -0.113129D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00 0.000000D+00
59 0.101506D+00 0.140463D+01 -0.111930D+01 0.000000D+00 -0.156866D+01
60 0.245396D-02 0.110068D+00 -0.642285D-01 0.000000D+00 -0.171262D+00
21 22 23 24 25
21 0.474100D+02
22 0.760903D+01 0.189070D+02
23 -0.780408D-01 -0.908546D+00 0.190694D+02
24 0.000000D+00 0.000000D+00 0.000000D+00 0.183769D+02
25 0.662995D-01 0.775356D+00 0.150108D+00 0.000000D+00 0.191385D+02
26 0.323425D-03 0.324190D-01 -0.513040D-01 0.000000D+00 0.286373D-01
27 0.256434D-02 0.116501D+00 -0.723477D-01 0.000000D+00 0.179375D+00
28 0.188323D+01 0.801196D+01 0.616147D+01 0.000000D+00 -0.339124D+01
29 0.000000D+00 0.299389D-01 0.361579D-01 0.000000D+00 0.644573D-01
30 0.313955D-01 0.787111D+00 0.546818D+00 0.000000D+00 0.107101D+01
31 -0.379963D-01 -0.631458D+00 -0.164717D+00 0.000000D+00 -0.923706D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.286223D+00 0.000000D+00
33 -0.675564D-01 -0.103791D+01 -0.788047D+00 0.000000D+00 -0.122993D+01
34 0.000000D+00 0.308477D-02 0.745620D-02 0.000000D+00 0.525430D-02
35 0.345373D-02 0.202393D+00 0.273469D+00 0.000000D+00 0.208566D+00
36 -0.835696D-02 -0.294296D+00 -0.347012D+00 0.000000D+00 -0.319614D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.681774D-01 0.000000D+00
38 -0.586740D-02 -0.191027D+00 -0.274627D+00 0.000000D+00 -0.134698D+00
39 0.225128D-01 0.366024D+00 0.505625D+00 0.000000D+00 0.152079D+00
40 0.192909D-02 0.931316D-01 0.451567D-01 0.000000D+00 0.149491D+00
41 0.938715D-04 0.127701D-01 0.189580D-01 0.000000D+00 0.148507D-01
42 0.000000D+00 0.661693D-04 -0.235879D-03 0.000000D+00 -0.552271D-04
43 0.701270D-04 0.293692D-01 -0.567804D-01 0.000000D+00 -0.124295D-01
44 0.249771D-03 0.569540D-01 -0.103575D+00 0.000000D+00 -0.250882D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.848533D-02 0.000000D+00
46 0.587633D-04 0.143656D-01 -0.287275D-01 0.000000D+00 0.282653D-02
47 0.163105D-03 0.200811D-01 -0.326635D-01 0.000000D+00 -0.167271D-01
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.464779D-03 -0.115294D-02 0.000000D+00 -0.840018D-04
50 0.000000D+00 0.116770D-02 -0.276748D-02 0.000000D+00 -0.210701D-03
51 0.000000D+00 0.000000D+00 0.000000D+00 0.125826D-03 0.000000D+00
52 0.000000D+00 0.104588D-03 -0.258252D-03 0.000000D+00 0.116850D-03
53 0.000000D+00 0.457459D-03 -0.103390D-02 0.000000D+00 0.131662D-03
54 0.000000D+00 0.314404D-04 -0.788693D-04 0.000000D+00 -0.133643D-04
55 0.166037D-04 0.115330D+01 -0.164427D+01 0.000000D+00 -0.978487D+00
56 0.115691D+01 0.681260D+01 -0.647833D+01 0.000000D+00 -0.348706D+01
57 0.164601D+01 0.615496D+01 -0.370672D+01 0.000000D+00 -0.411871D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.364531D+01 0.000000D+00
59 0.987271D+00 0.406256D+01 -0.481521D+01 0.000000D+00 0.109535D+01
60 0.161924D+00 0.160182D+01 -0.121373D+01 0.000000D+00 -0.162594D+01
26 27 28 29 30
26 0.143504D+02
27 0.734323D+00 0.140618D+02
28 0.193609D-02 0.131060D-01 0.143504D+02
29 0.634065D-05 0.326315D-01 0.244300D-01 0.458426D+02
30 0.304319D-02 0.504366D+00 0.433439D+00 0.721974D+01 0.173388D+02
31 -0.630525D-02 -0.693852D+00 -0.947066D-01 -0.348935D-01 -0.425450D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 -0.626399D-03 0.211025D+00 -0.627377D+00 -0.734007D-01 -0.858526D+00
34 0.000000D+00 0.149048D-03 0.231961D-01 0.405638D-04 0.118366D+01
35 0.321825D-04 0.190020D-01 0.384130D+00 0.125868D+01 0.643776D+01
36 -0.829288D-04 -0.332414D-01 -0.340731D+00 -0.195982D+01 -0.663439D+01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.111509D-01 -0.451429D+00 0.724223D+00 0.224515D+01
39 0.250585D-04 0.401132D-02 0.110585D+01 0.163343D+00 0.154774D+01
40 0.384559D-02 0.818513D+00 0.403480D-01 0.177910D+01 0.739771D+01
41 0.280246D-05 0.365221D-02 0.352246D-01 0.168601D+00 0.148391D+01
42 0.244300D-01 0.487829D-05 0.634065D-05 0.000000D+00 0.000000D+00
43 0.433439D+00 0.264320D-02 0.304319D-02 0.000000D+00 0.107872D-04
44 0.947066D-01 0.296750D-02 0.630525D-02 0.000000D+00 0.267821D-04
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.627377D+00 0.468074D-02 0.626399D-03 0.000000D+00 0.167500D-04
47 0.403480D-01 0.265105D-03 0.384559D-02 0.000000D+00 0.496376D-05
48 0.231961D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.384130D+00 0.538556D-03 0.321825D-04 0.000000D+00 0.000000D+00
50 0.340731D+00 0.911682D-03 0.829288D-04 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.451429D+00 0.822290D-03 0.000000D+00 0.000000D+00 0.000000D+00
53 0.110585D+01 0.407671D-02 0.250585D-04 0.000000D+00 0.146107D-05
54 0.352246D-01 0.232686D-04 0.280246D-05 0.000000D+00 0.000000D+00
55 0.251226D-02 0.337679D-03 0.162884D+00 0.000000D+00 0.596587D-04
56 0.115512D+00 0.333252D-01 0.161626D+01 0.566472D-04 0.272524D-01
57 -0.123683D+00 -0.116302D-02 0.202932D+01 0.133525D-03 0.342208D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.147144D+00 0.602568D-01 0.300735D+00 0.160546D-03 0.421607D-01
60 0.131060D-01 0.198992D-02 0.734323D+00 0.487829D-05 0.264320D-02
31 32 33 34 35
31 0.177585D+02
32 0.000000D+00 0.168604D+02
33 0.516302D-01 0.000000D+00 0.172617D+02
34 0.184161D+01 0.000000D+00 -0.685411D+00 0.438859D+02
35 0.613046D+01 0.000000D+00 -0.252509D+01 0.673375D+01 0.153765D+02
36 -0.453480D+01 0.000000D+00 0.329647D+01 -0.109181D+00 -0.126358D+01
37 0.000000D+00 0.351777D+01 0.000000D+00 0.000000D+00 0.000000D+00
38 0.284557D+01 0.000000D+00 0.243630D+01 0.203934D-02 0.194540D-01
39 0.134861D+01 0.000000D+00 -0.139928D+01 0.168238D+01 0.680394D+01
40 -0.120869D+01 0.000000D+00 0.644440D+01 0.166878D+00 0.158256D+01
41 0.183151D+01 0.000000D+00 0.862358D-01 0.167501D+01 0.644074D+01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 -0.267821D-04 0.000000D+00 -0.167500D-04 0.000000D+00 0.000000D+00
44 -0.630532D-04 0.000000D+00 -0.415967D-04 0.000000D+00 0.000000D+00
45 0.000000D+00 0.300792D-05 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.415967D-04 0.000000D+00 -0.225688D-04 0.000000D+00 0.000000D+00
47 -0.102759D-04 0.000000D+00 -0.898318D-05 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 -0.109259D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 -0.405973D-05 0.000000D+00 -0.101497D-05 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.140645D-03 0.000000D+00 -0.168934D-03 0.000000D+00 0.109916D-05
56 -0.355434D-01 0.000000D+00 -0.416048D-01 0.000000D+00 0.296940D-02
57 -0.374577D-01 0.000000D+00 -0.536435D-01 0.344597D-05 0.540314D-02
58 0.000000D+00 0.785131D-02 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.563465D-01 0.000000D+00 -0.571581D-01 0.230937D-05 0.381204D-02
60 -0.296750D-02 0.000000D+00 -0.468074D-02 0.000000D+00 0.538556D-03
36 37 38 39 40
36 0.157111D+02
37 0.000000D+00 0.150071D+02
38 -0.864493D-01 0.000000D+00 0.152804D+02
39 0.888615D+00 0.000000D+00 -0.612333D+01 0.125864D+02
40 -0.147114D+01 0.000000D+00 0.139016D+01 0.222132D+00 0.133303D+02
41 0.425903D+01 0.000000D+00 0.366422D+01 0.187714D+01 0.690548D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.146107D-05 0.496376D-05
44 -0.109259D-05 0.000000D+00 0.000000D+00 0.405973D-05 0.102759D-04
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.101497D-05 0.898318D-05
47 0.000000D+00 0.000000D+00 0.000000D+00 0.247813D-05 0.120504D-05
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.247813D-05
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.391100D-05 0.000000D+00 -0.261364D-05 0.818998D-04 0.798539D-05
56 -0.578580D-02 0.000000D+00 -0.367386D-02 0.124670D-01 0.359283D-02
57 -0.971608D-02 0.000000D+00 -0.674343D-02 0.214981D-01 0.362051D-02
58 0.000000D+00 0.842091D-03 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.748369D-02 0.000000D+00 -0.382422D-02 0.867813D-02 0.644142D-02
60 -0.911682D-03 0.000000D+00 -0.822290D-03 0.407671D-02 0.265105D-03
41 42 43 44 45
41 0.113577D+02
42 0.000000D+00 0.458426D+02
43 0.000000D+00 0.721974D+01 0.173388D+02
44 0.000000D+00 0.348935D-01 0.425450D+00 0.177585D+02
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.168604D+02
46 0.000000D+00 0.734007D-01 0.858526D+00 0.516302D-01 0.000000D+00
47 0.000000D+00 0.177910D+01 0.739771D+01 0.120869D+01 0.000000D+00
48 0.000000D+00 0.405638D-04 0.118366D+01 -0.184161D+01 0.000000D+00
49 0.000000D+00 0.125868D+01 0.643776D+01 -0.613046D+01 0.000000D+00
50 0.000000D+00 0.195982D+01 0.663439D+01 -0.453480D+01 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.351777D+01
52 0.000000D+00 -0.724223D+00 -0.224515D+01 0.284557D+01 0.000000D+00
53 0.000000D+00 0.163343D+00 0.154774D+01 -0.134861D+01 0.000000D+00
54 0.000000D+00 0.168601D+00 0.148391D+01 -0.183151D+01 0.000000D+00
55 0.000000D+00 0.000000D+00 0.375685D-01 0.909011D-01 0.000000D+00
56 0.123682D-03 0.358504D-01 0.857070D+00 0.130280D+01 0.000000D+00
57 0.237144D-03 -0.867679D-01 -0.129357D+01 -0.180158D+01 0.000000D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.316006D+00
59 0.173598D-03 -0.522102D-02 -0.176049D-01 -0.367158D-01 0.000000D+00
60 0.232686D-04 0.326315D-01 0.504366D+00 0.693852D+00 0.000000D+00
46 47 48 49 50
46 0.172617D+02
47 -0.644440D+01 0.133303D+02
48 0.685411D+00 0.166878D+00 0.438859D+02
49 0.252509D+01 0.158256D+01 0.673375D+01 0.153765D+02
50 0.329647D+01 0.147114D+01 0.109181D+00 0.126358D+01 0.157111D+02
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.243630D+01 -0.139016D+01 -0.203934D-02 -0.194540D-01 -0.864493D-01
53 0.139928D+01 0.222132D+00 0.168238D+01 0.680394D+01 -0.888615D+00
54 -0.862358D-01 0.690548D+00 0.167501D+01 0.644074D+01 -0.425903D+01
55 0.564968D-02 0.400778D-01 0.000000D+00 0.833412D-04 0.301554D-03
56 0.138418D+00 0.567875D+00 0.744199D-04 0.304938D-01 0.605367D-01
57 -0.216172D+00 -0.724294D+00 -0.269340D-03 -0.596842D-01 -0.111937D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.333511D+00 -0.329961D+00 0.224445D-04 0.595357D-02 0.125739D-01
60 -0.211025D+00 0.818513D+00 0.149048D-03 0.190020D-01 0.332414D-01
51 52 53 54 55
51 0.150071D+02
52 0.000000D+00 0.152804D+02
53 0.000000D+00 0.612333D+01 0.125864D+02
54 0.000000D+00 -0.366422D+01 0.187714D+01 0.113577D+02
55 0.000000D+00 -0.248751D-04 0.672502D-04 0.801506D-05 0.473013D+02
56 0.000000D+00 -0.423000D-02 0.121439D-01 0.319132D-02 0.758202D+01
57 0.000000D+00 0.906112D-02 -0.215912D-01 -0.653189D-02 -0.171634D-01
58 0.885006D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.000000D+00 0.861132D-02 0.772879D-02 -0.337401D-03 0.105551D+00
60 0.000000D+00 -0.111509D-01 0.401132D-02 0.365221D-02 0.187136D+01
56 57 58 59 60
56 0.187984D+02
57 -0.202716D+00 0.191485D+02
58 0.000000D+00 0.000000D+00 0.182728D+02
59 0.123077D+01 0.397776D-01 0.000000D+00 0.188377D+02
60 0.790416D+01 0.628550D-01 0.000000D+00 -0.690457D+01 0.140618D+02
****** Core Hamiltonian ******
1 2 3 4 5
1 -0.322729D+02
2 -0.788218D+01 -0.191954D+02
3 -0.394717D-01 -0.452662D+00 -0.184780D+02
4 0.000000D+00 0.000000D+00 0.000000D+00 -0.175879D+02
5 -0.294113D-01 -0.338883D+00 -0.750926D-01 0.000000D+00 -0.183631D+02
6 -0.353481D-04 -0.111553D+01 -0.242418D-02 0.000000D+00 -0.184953D+01
7 -0.113985D+01 -0.677763D+01 -0.185825D+00 0.000000D+00 -0.721991D+01
8 -0.136781D-02 -0.207770D+00 -0.370441D+01 0.000000D+00 -0.247953D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 -0.354685D+01 0.000000D+00
10 0.188994D+01 0.734391D+01 0.170590D+00 0.000000D+00 0.624326D+01
11 0.000000D+00 -0.501546D-01 -0.573759D-01 0.000000D+00 -0.101876D+00
12 -0.513541D-01 -0.109332D+01 -0.788118D+00 0.000000D+00 -0.141030D+01
13 0.586900D-01 0.798584D+00 0.187563D+00 0.000000D+00 0.112962D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 -0.404846D+00 0.000000D+00
15 0.104408D+00 0.141433D+01 0.111762D+01 0.000000D+00 0.156172D+01
16 0.000000D+00 -0.966468D-02 -0.225510D-01 0.000000D+00 -0.135285D-01
17 -0.966468D-02 -0.419727D+00 -0.585606D+00 0.000000D+00 -0.351400D+00
18 0.225510D-01 0.585606D+00 0.716122D+00 0.000000D+00 0.527299D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.143987D+00 0.000000D+00
20 0.135285D-01 0.351400D+00 0.527299D+00 0.000000D+00 0.154166D+00
21 0.000000D+00 -0.489788D-01 -0.114483D+00 0.000000D+00 -0.267496D-02
22 -0.499882D-01 -0.107518D+01 -0.159198D+01 0.000000D+00 -0.338631D-01
23 0.116894D+00 0.159890D+01 0.216212D+01 0.000000D+00 0.531340D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.397483D+00 0.000000D+00
25 0.262543D-02 0.375233D-01 0.596840D-01 0.000000D+00 -0.432401D+00
26 -0.160979D+00 -0.163965D+01 0.823962D+00 0.000000D+00 -0.188812D+01
27 -0.259533D-02 -0.113635D+00 -0.658326D-01 0.000000D+00 -0.175664D+00
28 -0.256625D-02 -0.112679D+00 -0.184656D+00 0.000000D+00 0.244317D-01
29 0.000000D+00 -0.260407D-05 -0.912634D-05 0.000000D+00 -0.562819D-05
30 -0.278500D-05 -0.526068D-02 -0.987528D-02 0.000000D+00 -0.608529D-02
31 0.976521D-05 0.979862D-02 0.169843D-01 0.000000D+00 0.114943D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.147534D-02 0.000000D+00
33 0.602471D-05 0.605435D-02 0.115263D-01 0.000000D+00 0.544555D-02
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 -0.147550D-03 -0.360473D-03 0.000000D+00 -0.134558D-03
36 0.000000D+00 0.366752D-03 0.855133D-03 0.000000D+00 0.334740D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.401891D-04 0.000000D+00
38 0.000000D+00 0.132154D-03 0.323006D-03 0.000000D+00 0.751260D-04
39 0.000000D+00 -0.465738D-03 -0.103954D-02 0.000000D+00 -0.158370D-03
40 -0.224874D-05 -0.164699D-02 -0.255286D-02 0.000000D+00 -0.241602D-02
41 0.000000D+00 -0.637510D-05 -0.157566D-04 0.000000D+00 -0.686495D-05
42 -0.915081D-05 -0.879472D+00 0.122947D+01 0.000000D+00 0.798489D+00
43 -0.941271D+00 -0.571917D+01 0.518836D+01 0.000000D+00 0.332791D+01
44 -0.131570D+01 -0.539397D+01 0.305364D+01 0.000000D+00 0.390267D+01
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.289684D+01 0.000000D+00
46 -0.855826D+00 -0.357663D+01 0.400908D+01 0.000000D+00 -0.386275D+00
47 -0.156361D+00 -0.152835D+01 0.982306D+00 0.000000D+00 0.162763D+01
48 0.000000D+00 -0.326618D-01 0.778868D-01 0.000000D+00 0.108175D-01
49 -0.370762D-01 -0.809852D+00 0.119112D+01 0.000000D+00 0.187492D+00
50 -0.886020D-01 -0.123502D+01 0.166058D+01 0.000000D+00 0.303949D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.293305D+00 0.000000D+00
52 -0.122966D-01 -0.145146D+00 0.231033D+00 0.000000D+00 -0.276978D+00
53 -0.234516D-01 -0.402779D+00 0.560981D+00 0.000000D+00 -0.138602D+00
54 -0.185184D-02 -0.824785D-01 0.130627D+00 0.000000D+00 0.407161D-01
55 -0.345213D-04 -0.110807D+01 -0.162661D+01 0.000000D+00 0.854224D+00
56 -0.113576D+01 -0.673014D+01 -0.643419D+01 0.000000D+00 0.315352D+01
57 0.166536D+01 0.635171D+01 0.401866D+01 0.000000D+00 -0.385579D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.351991D+01 0.000000D+00
59 -0.879385D+00 -0.361083D+01 -0.432674D+01 0.000000D+00 -0.148977D+01
60 -0.163415D+00 -0.163718D+01 -0.127674D+01 0.000000D+00 0.160060D+01
6 7 8 9 10
6 -0.315189D+02
7 -0.769492D+01 -0.184348D+02
8 -0.780408D-01 -0.908546D+00 -0.175917D+02
9 0.000000D+00 0.000000D+00 0.000000D+00 -0.168992D+02
10 0.662995D-01 0.775356D+00 -0.150108D+00 0.000000D+00 -0.176608D+02
11 -0.482306D-04 -0.116173D+01 -0.165434D+01 0.000000D+00 -0.984505D+00
12 -0.116534D+01 -0.676797D+01 -0.635203D+01 0.000000D+00 -0.341160D+01
13 0.165608D+01 0.602866D+01 0.350105D+01 0.000000D+00 0.395221D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 -0.357229D+01 0.000000D+00
15 0.993289D+00 0.398710D+01 0.464871D+01 0.000000D+00 -0.112182D+01
16 0.000000D+00 -0.499882D-01 -0.116894D+00 0.000000D+00 -0.262543D-02
17 -0.489788D-01 -0.107518D+01 -0.159890D+01 0.000000D+00 -0.375233D-01
18 0.114483D+00 0.159198D+01 0.216212D+01 0.000000D+00 0.596840D-01
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.397483D+00 0.000000D+00
20 0.267496D-02 0.338631D-01 0.531340D-01 0.000000D+00 -0.432401D+00
21 0.000000D+00 -0.120617D-01 -0.281375D-01 0.000000D+00 0.155954D-01
22 -0.120617D-01 -0.479655D+00 -0.673951D+00 0.000000D+00 0.374000D+00
23 0.281375D-01 0.673951D+00 0.833767D+00 0.000000D+00 -0.568339D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.166182D+00 0.000000D+00
25 -0.155954D-01 -0.374000D+00 -0.568339D+00 0.000000D+00 0.127301D+00
26 -0.189401D+01 -0.790757D+01 0.593881D+01 0.000000D+00 -0.326390D+01
27 -0.164226D+00 -0.161680D+01 -0.121428D+01 0.000000D+00 -0.162679D+01
28 -0.349788D-03 -0.337982D-01 -0.531104D-01 0.000000D+00 0.296477D-01
29 0.000000D+00 -0.761446D-04 -0.267397D-03 0.000000D+00 -0.626245D-04
30 -0.801023D-04 -0.309718D-01 -0.593520D-01 0.000000D+00 -0.130330D-01
31 0.281289D-03 0.595256D-01 0.107311D+00 0.000000D+00 0.260719D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.894147D-02 0.000000D+00
33 0.661606D-04 0.149692D-01 0.297113D-01 0.000000D+00 -0.305179D-02
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 -0.511370D-03 -0.125632D-02 0.000000D+00 -0.924055D-04
36 0.000000D+00 0.127107D-02 0.298229D-02 0.000000D+00 0.229231D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.138956D-03 0.000000D+00
38 0.000000D+00 0.112992D-03 0.276782D-03 0.000000D+00 -0.128474D-03
39 0.000000D+00 -0.494869D-03 -0.110922D-02 0.000000D+00 0.141293D-03
40 -0.177786D-03 -0.210745D-01 -0.340157D-01 0.000000D+00 -0.174733D-01
41 0.000000D+00 -0.350029D-04 -0.870428D-04 0.000000D+00 -0.148846D-04
42 0.000000D+00 -0.314892D-01 0.374893D-01 0.000000D+00 0.668303D-01
43 -0.329458D-01 -0.802777D+00 0.552962D+00 0.000000D+00 0.108196D+01
44 -0.393276D-01 -0.637602D+00 0.161410D+00 0.000000D+00 0.924912D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.290206D+00 0.000000D+00
46 -0.699294D-01 -0.104886D+01 0.789253D+00 0.000000D+00 0.122809D+01
47 -0.204775D-02 -0.963592D-01 0.465017D-01 0.000000D+00 0.153591D+00
48 0.000000D+00 -0.336939D-02 0.801706D-02 0.000000D+00 0.564887D-02
49 -0.373835D-02 -0.210205D+00 0.281478D+00 0.000000D+00 0.214201D+00
50 -0.891782D-02 -0.302305D+00 0.352598D+00 0.000000D+00 0.325138D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.704445D-01 0.000000D+00
52 -0.626197D-02 -0.196662D+00 0.280151D+00 0.000000D+00 0.136317D+00
53 -0.232880D-01 -0.375459D+00 0.514349D+00 0.000000D+00 0.154297D+00
54 -0.103002D-03 -0.135320D-01 0.199421D-01 0.000000D+00 0.155654D-01
55 0.000000D+00 -0.542388D-01 -0.648399D-01 0.000000D+00 0.107313D+00
56 -0.544145D-01 -0.114960D+01 -0.863759D+00 0.000000D+00 0.145648D+01
57 0.649853D-01 0.887053D+00 0.261670D+00 0.000000D+00 -0.123751D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.427530D+00 0.000000D+00
59 -0.107705D+00 -0.144426D+01 -0.119855D+01 0.000000D+00 0.154565D+01
60 -0.271320D-02 -0.120175D+00 -0.741407D-01 0.000000D+00 0.183826D+00
11 12 13 14 15
11 -0.314102D+02
12 -0.766791D+01 -0.183262D+02
13 -0.171634D-01 -0.202716D+00 -0.176708D+02
14 0.000000D+00 0.000000D+00 0.000000D+00 -0.167951D+02
15 0.105551D+00 0.123077D+01 -0.397776D-01 0.000000D+00 -0.173600D+02
16 -0.345213D-04 -0.113576D+01 -0.166536D+01 0.000000D+00 0.879385D+00
17 -0.110807D+01 -0.673014D+01 -0.635171D+01 0.000000D+00 0.361083D+01
18 0.162661D+01 0.643419D+01 0.401866D+01 0.000000D+00 -0.432674D+01
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.351991D+01 0.000000D+00
20 -0.854224D+00 -0.315352D+01 -0.385579D+01 0.000000D+00 -0.148977D+01
21 0.000000D+00 -0.544145D-01 -0.649853D-01 0.000000D+00 0.107705D+00
22 -0.542388D-01 -0.114960D+01 -0.887053D+00 0.000000D+00 0.144426D+01
23 0.648399D-01 0.863759D+00 0.261670D+00 0.000000D+00 -0.119855D+01
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.427530D+00 0.000000D+00
25 -0.107313D+00 -0.145648D+01 -0.123751D+01 0.000000D+00 0.154565D+01
26 -0.165194D+00 -0.163123D+01 0.203019D+01 0.000000D+00 0.300806D+00
27 -0.188217D+01 -0.780010D+01 0.573706D-01 0.000000D+00 -0.664876D+01
28 -0.265909D-02 -0.119156D+00 -0.126752D+00 0.000000D+00 0.150794D+00
29 0.000000D+00 -0.376144D-01 -0.897433D-01 0.000000D+00 -0.540251D-02
30 -0.393326D-01 -0.873395D+00 -0.130564D+01 0.000000D+00 -0.183411D-01
31 0.938765D-01 0.131487D+01 0.179779D+01 0.000000D+00 0.367297D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.320019D+00 0.000000D+00
33 0.583117D-02 0.139154D+00 0.216186D+00 0.000000D+00 -0.337523D+00
34 0.000000D+00 -0.861421D-04 -0.306859D-03 0.000000D+00 0.255711D-04
35 -0.950633D-04 -0.322262D-01 -0.625042D-01 0.000000D+00 0.618857D-02
36 0.339072D-03 0.633566D-01 0.116108D+00 0.000000D+00 -0.129626D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.934386D-02 0.000000D+00
38 -0.280017D-04 -0.446501D-02 -0.944986D-02 0.000000D+00 -0.907272D-02
39 -0.740178D-04 -0.127885D-01 -0.225793D-01 0.000000D+00 0.807043D-02
40 -0.412076D-01 -0.579483D+00 -0.732505D+00 0.000000D+00 -0.334300D+00
41 -0.903379D-05 -0.341579D-02 -0.692981D-02 0.000000D+00 -0.368876D-03
42 0.000000D+00 -0.653069D-04 0.151658D-03 0.000000D+00 0.182349D-03
43 -0.683184D-04 -0.287492D-01 0.358106D-01 0.000000D+00 0.440722D-01
44 -0.158778D-03 -0.371333D-01 0.387466D-01 0.000000D+00 0.584079D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.827682D-02 0.000000D+00
46 -0.190736D-03 -0.435164D-01 0.557049D-01 0.000000D+00 0.592111D-01
47 -0.899051D-05 -0.381563D-02 0.381611D-02 0.000000D+00 0.678623D-02
48 0.000000D+00 -0.120201D-05 0.420967D-05 0.000000D+00 0.282043D-05
49 -0.133289D-05 -0.322694D-02 0.582308D-02 0.000000D+00 0.409305D-02
50 -0.467470D-05 -0.620574D-02 0.103288D-01 0.000000D+00 0.794201D-02
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.914227D-03 0.000000D+00
52 -0.312470D-05 -0.395488D-02 0.720176D-02 0.000000D+00 0.405879D-02
53 -0.899800D-04 -0.131786D-01 0.225744D-01 0.000000D+00 0.906428D-02
54 0.000000D+00 -0.136886D-03 0.260680D-03 0.000000D+00 0.189894D-03
55 0.000000D+00 -0.126116D-01 -0.649417D-03 0.000000D+00 0.334962D-01
56 -0.126116D-01 -0.492501D+00 -0.156189D-01 0.000000D+00 0.789257D+00
57 0.649417D-03 0.156189D-01 -0.193764D+00 0.000000D+00 -0.278741D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.170978D+00 0.000000D+00
59 -0.334962D-01 -0.789257D+00 -0.278741D-01 0.000000D+00 0.117368D+01
60 -0.365107D-03 -0.347354D-01 -0.120535D-02 0.000000D+00 0.623674D-01
16 17 18 19 20
16 -0.322729D+02
17 -0.788218D+01 -0.191954D+02
18 0.394717D-01 0.452662D+00 -0.184780D+02
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.175879D+02
20 0.294113D-01 0.338883D+00 -0.750926D-01 0.000000D+00 -0.183631D+02
21 -0.353481D-04 -0.111553D+01 0.242418D-02 0.000000D+00 0.184953D+01
22 -0.113985D+01 -0.677763D+01 0.185825D+00 0.000000D+00 0.721991D+01
23 0.136781D-02 0.207770D+00 -0.370441D+01 0.000000D+00 -0.247953D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.354685D+01 0.000000D+00
25 -0.188994D+01 -0.734391D+01 0.170590D+00 0.000000D+00 0.624326D+01
26 -0.256625D-02 -0.112679D+00 0.184656D+00 0.000000D+00 -0.244317D-01
27 -0.163415D+00 -0.163718D+01 0.127674D+01 0.000000D+00 -0.160060D+01
28 -0.160979D+00 -0.163965D+01 -0.823962D+00 0.000000D+00 0.188812D+01
29 -0.915081D-05 -0.879472D+00 -0.122947D+01 0.000000D+00 -0.798489D+00
30 -0.941271D+00 -0.571917D+01 -0.518836D+01 0.000000D+00 -0.332791D+01
31 0.131570D+01 0.539397D+01 0.305364D+01 0.000000D+00 0.390267D+01
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.289684D+01 0.000000D+00
33 0.855826D+00 0.357663D+01 0.400908D+01 0.000000D+00 -0.386275D+00
34 0.000000D+00 -0.326618D-01 -0.778868D-01 0.000000D+00 -0.108175D-01
35 -0.370762D-01 -0.809852D+00 -0.119112D+01 0.000000D+00 -0.187492D+00
36 0.886020D-01 0.123502D+01 0.166058D+01 0.000000D+00 0.303949D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.293305D+00 0.000000D+00
38 0.122966D-01 0.145146D+00 0.231033D+00 0.000000D+00 -0.276978D+00
39 -0.234516D-01 -0.402779D+00 -0.560981D+00 0.000000D+00 0.138602D+00
40 -0.156361D+00 -0.152835D+01 -0.982306D+00 0.000000D+00 -0.162763D+01
41 -0.185184D-02 -0.824785D-01 -0.130627D+00 0.000000D+00 -0.407161D-01
42 0.000000D+00 -0.260407D-05 0.912634D-05 0.000000D+00 0.562819D-05
43 -0.278500D-05 -0.526068D-02 0.987528D-02 0.000000D+00 0.608529D-02
44 -0.976521D-05 -0.979862D-02 0.169843D-01 0.000000D+00 0.114943D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.147534D-02 0.000000D+00
46 -0.602471D-05 -0.605435D-02 0.115263D-01 0.000000D+00 0.544555D-02
47 -0.224874D-05 -0.164699D-02 0.255286D-02 0.000000D+00 0.241602D-02
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.147550D-03 0.360473D-03 0.000000D+00 0.134558D-03
50 0.000000D+00 -0.366752D-03 0.855133D-03 0.000000D+00 0.334740D-03
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.401891D-04 0.000000D+00
52 0.000000D+00 -0.132154D-03 0.323006D-03 0.000000D+00 0.751260D-04
53 0.000000D+00 -0.465738D-03 0.103954D-02 0.000000D+00 0.158370D-03
54 0.000000D+00 -0.637510D-05 0.157566D-04 0.000000D+00 0.686495D-05
55 0.000000D+00 -0.501546D-01 0.573759D-01 0.000000D+00 0.101876D+00
56 -0.513541D-01 -0.109332D+01 0.788118D+00 0.000000D+00 0.141030D+01
57 -0.586900D-01 -0.798584D+00 0.187563D+00 0.000000D+00 0.112962D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.404846D+00 0.000000D+00
59 -0.104408D+00 -0.141433D+01 0.111762D+01 0.000000D+00 0.156172D+01
60 -0.259533D-02 -0.113635D+00 0.658326D-01 0.000000D+00 0.175664D+00
21 22 23 24 25
21 -0.315189D+02
22 -0.769492D+01 -0.184348D+02
23 0.780408D-01 0.908546D+00 -0.175917D+02
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.168992D+02
25 -0.662995D-01 -0.775356D+00 -0.150108D+00 0.000000D+00 -0.176608D+02
26 -0.349788D-03 -0.337982D-01 0.531104D-01 0.000000D+00 -0.296477D-01
27 -0.271320D-02 -0.120175D+00 0.741407D-01 0.000000D+00 -0.183826D+00
28 -0.189401D+01 -0.790757D+01 -0.593881D+01 0.000000D+00 0.326390D+01
29 0.000000D+00 -0.314892D-01 -0.374893D-01 0.000000D+00 -0.668303D-01
30 -0.329458D-01 -0.802777D+00 -0.552962D+00 0.000000D+00 -0.108196D+01
31 0.393276D-01 0.637602D+00 0.161410D+00 0.000000D+00 0.924912D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.290206D+00 0.000000D+00
33 0.699294D-01 0.104886D+01 0.789253D+00 0.000000D+00 0.122809D+01
34 0.000000D+00 -0.336939D-02 -0.801706D-02 0.000000D+00 -0.564887D-02
35 -0.373835D-02 -0.210205D+00 -0.281478D+00 0.000000D+00 -0.214201D+00
36 0.891782D-02 0.302305D+00 0.352598D+00 0.000000D+00 0.325138D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 -0.704445D-01 0.000000D+00
38 0.626197D-02 0.196662D+00 0.280151D+00 0.000000D+00 0.136317D+00
39 -0.232880D-01 -0.375459D+00 -0.514349D+00 0.000000D+00 -0.154297D+00
40 -0.204775D-02 -0.963592D-01 -0.465017D-01 0.000000D+00 -0.153591D+00
41 -0.103002D-03 -0.135320D-01 -0.199421D-01 0.000000D+00 -0.155654D-01
42 0.000000D+00 -0.761446D-04 0.267397D-03 0.000000D+00 0.626245D-04
43 -0.801023D-04 -0.309718D-01 0.593520D-01 0.000000D+00 0.130330D-01
44 -0.281289D-03 -0.595256D-01 0.107311D+00 0.000000D+00 0.260719D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 -0.894147D-02 0.000000D+00
46 -0.661606D-04 -0.149692D-01 0.297113D-01 0.000000D+00 -0.305179D-02
47 -0.177786D-03 -0.210745D-01 0.340157D-01 0.000000D+00 0.174733D-01
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.511370D-03 0.125632D-02 0.000000D+00 0.924055D-04
50 0.000000D+00 -0.127107D-02 0.298229D-02 0.000000D+00 0.229231D-03
51 0.000000D+00 0.000000D+00 0.000000D+00 -0.138956D-03 0.000000D+00
52 0.000000D+00 -0.112992D-03 0.276782D-03 0.000000D+00 -0.128474D-03
53 0.000000D+00 -0.494869D-03 0.110922D-02 0.000000D+00 -0.141293D-03
54 0.000000D+00 -0.350029D-04 0.870428D-04 0.000000D+00 0.148846D-04
55 -0.482306D-04 -0.116173D+01 0.165434D+01 0.000000D+00 0.984505D+00
56 -0.116534D+01 -0.676797D+01 0.635203D+01 0.000000D+00 0.341160D+01
57 -0.165608D+01 -0.602866D+01 0.350105D+01 0.000000D+00 0.395221D+01
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.357229D+01 0.000000D+00
59 -0.993289D+00 -0.398710D+01 0.464871D+01 0.000000D+00 -0.112182D+01
60 -0.164226D+00 -0.161680D+01 0.121428D+01 0.000000D+00 0.162679D+01
26 27 28 29 30
26 -0.135903D+02
27 -0.745080D+00 -0.133017D+02
28 -0.204732D-02 -0.136686D-01 -0.135903D+02
29 -0.720112D-05 -0.336535D-01 -0.252726D-01 -0.299515D+02
30 -0.324751D-02 -0.515363D+00 -0.443324D+00 -0.730563D+01 -0.168665D+02
31 0.667047D-02 0.702578D+00 0.956948D-01 0.348935D-01 0.425450D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.652018D-03 -0.214275D+00 0.636463D+00 0.734007D-01 0.858526D+00
34 0.000000D+00 -0.164095D-03 -0.240499D-01 -0.119053D-03 -0.119200D+01
35 -0.358072D-04 -0.200092D-01 -0.394089D+00 -0.126703D+01 -0.638080D+01
36 0.913776D-04 0.347068D-01 0.345856D+00 0.196938D+01 0.647568D+01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 -0.116961D-01 0.459019D+00 -0.727774D+00 -0.218623D+01
39 -0.274357D-04 -0.423604D-02 -0.111723D+01 -0.165700D+00 -0.156263D+01
40 -0.407691D-02 -0.829766D+00 -0.418862D-01 -0.178997D+01 -0.729421D+01
41 -0.315419D-05 -0.388872D-02 -0.368277D-01 -0.170994D+00 -0.149872D+01
42 -0.252726D-01 -0.555354D-05 -0.720112D-05 0.000000D+00 0.000000D+00
43 -0.443324D+00 -0.282170D-02 -0.324751D-02 0.000000D+00 -0.123453D-04
44 -0.956948D-01 -0.313397D-02 -0.667047D-02 0.000000D+00 -0.303364D-04
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.636463D+00 -0.495792D-02 -0.652018D-03 0.000000D+00 -0.189729D-04
47 -0.418862D-01 -0.284959D-03 -0.407691D-02 0.000000D+00 -0.559929D-05
48 -0.240499D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 -0.394089D+00 -0.590230D-03 -0.358072D-04 0.000000D+00 0.000000D+00
50 -0.345856D+00 -0.985304D-03 -0.913776D-04 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 -0.459019D+00 -0.893753D-03 0.000000D+00 0.000000D+00 0.000000D+00
53 -0.111723D+01 -0.434274D-02 -0.274357D-04 0.000000D+00 -0.166832D-05
54 -0.368277D-01 -0.259877D-04 -0.315419D-05 0.000000D+00 0.000000D+00
55 -0.265909D-02 -0.365107D-03 -0.165194D+00 0.000000D+00 -0.683184D-04
56 -0.119156D+00 -0.347354D-01 -0.163123D+01 -0.653069D-04 -0.287492D-01
57 0.126752D+00 0.120535D-02 -0.203019D+01 -0.151658D-03 -0.358106D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.150794D+00 -0.623674D-01 -0.300806D+00 -0.182349D-03 -0.440722D-01
60 -0.136686D-01 -0.210383D-02 -0.745080D+00 -0.555354D-05 -0.282170D-02
31 32 33 34 35
31 -0.162808D+02
32 0.000000D+00 -0.153826D+02
33 -0.516302D-01 0.000000D+00 -0.157840D+02
34 -0.185117D+01 0.000000D+00 0.688961D+00 -0.279947D+02
35 -0.597175D+01 0.000000D+00 0.246617D+01 -0.681964D+01 -0.149043D+02
36 0.424515D+01 0.000000D+00 -0.315549D+01 0.109181D+00 0.126358D+01
37 0.000000D+00 -0.342767D+01 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.270459D+01 0.000000D+00 -0.239854D+01 -0.203934D-02 -0.194540D-01
39 -0.134867D+01 0.000000D+00 0.139934D+01 -0.169311D+01 -0.669903D+01
40 0.117056D+01 0.000000D+00 -0.619246D+01 -0.169320D+00 -0.159724D+01
41 -0.183098D+01 0.000000D+00 -0.861826D-01 -0.168575D+01 -0.633590D+01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.303364D-04 0.000000D+00 0.189729D-04 0.000000D+00 0.000000D+00
44 0.706596D-04 0.000000D+00 0.466350D-04 0.000000D+00 0.000000D+00
45 0.000000D+00 -0.345743D-05 0.000000D+00 0.000000D+00 0.000000D+00
46 0.466350D-04 0.000000D+00 0.252703D-04 0.000000D+00 0.000000D+00
47 0.114906D-04 0.000000D+00 0.100438D-04 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.128050D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.459578D-05 0.000000D+00 0.114524D-05 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.158778D-03 0.000000D+00 0.190736D-03 0.000000D+00 -0.133289D-05
56 0.371333D-01 0.000000D+00 0.435164D-01 -0.120201D-05 -0.322694D-02
57 0.387466D-01 0.000000D+00 0.557049D-01 -0.420967D-05 -0.582308D-02
58 0.000000D+00 -0.827682D-02 0.000000D+00 0.000000D+00 0.000000D+00
59 0.584079D-01 0.000000D+00 0.592111D-01 -0.282043D-05 -0.409305D-02
60 0.313397D-02 0.000000D+00 0.495792D-02 0.000000D+00 -0.590230D-03
36 37 38 39 40
36 -0.142333D+02
37 0.000000D+00 -0.135294D+02
38 0.864493D-01 0.000000D+00 -0.138026D+02
39 -0.833849D+00 0.000000D+00 0.587172D+01 -0.118264D+02
40 0.147016D+01 0.000000D+00 -0.138909D+01 -0.227888D+00 -0.125702D+02
41 -0.405736D+01 0.000000D+00 -0.350435D+01 -0.188487D+01 -0.701508D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 -0.166832D-05 -0.559929D-05
44 0.128050D-05 0.000000D+00 0.000000D+00 -0.459578D-05 -0.114906D-04
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 -0.114524D-05 -0.100438D-04
47 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05 -0.135275D-05
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.467470D-05 0.000000D+00 0.312470D-05 -0.899800D-04 -0.899051D-05
56 0.620574D-02 0.000000D+00 0.395488D-02 -0.131786D-01 -0.381563D-02
57 0.103288D-01 0.000000D+00 0.720176D-02 -0.225744D-01 -0.381611D-02
58 0.000000D+00 -0.914227D-03 0.000000D+00 0.000000D+00 0.000000D+00
59 0.794201D-02 0.000000D+00 0.405879D-02 -0.906428D-02 -0.678623D-02
60 0.985304D-03 0.000000D+00 0.893753D-03 -0.434274D-02 -0.284959D-03
41 42 43 44 45
41 -0.105976D+02
42 0.000000D+00 -0.299515D+02
43 0.000000D+00 -0.730563D+01 -0.168665D+02
44 0.000000D+00 -0.348935D-01 -0.425450D+00 -0.162808D+02
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.153826D+02
46 0.000000D+00 -0.734007D-01 -0.858526D+00 -0.516302D-01 0.000000D+00
47 0.000000D+00 -0.178997D+01 -0.729421D+01 -0.117056D+01 0.000000D+00
48 0.000000D+00 -0.119053D-03 -0.119200D+01 0.185117D+01 0.000000D+00
49 0.000000D+00 -0.126703D+01 -0.638080D+01 0.597175D+01 0.000000D+00
50 0.000000D+00 -0.196938D+01 -0.647568D+01 0.424515D+01 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.342767D+01
52 0.000000D+00 0.727774D+00 0.218623D+01 -0.270459D+01 0.000000D+00
53 0.000000D+00 -0.165700D+00 -0.156263D+01 0.134867D+01 0.000000D+00
54 0.000000D+00 -0.170994D+00 -0.149872D+01 0.183098D+01 0.000000D+00
55 0.000000D+00 0.000000D+00 -0.393326D-01 -0.938765D-01 0.000000D+00
56 -0.136886D-03 -0.376144D-01 -0.873395D+00 -0.131487D+01 0.000000D+00
57 -0.260680D-03 0.897433D-01 0.130564D+01 0.179779D+01 0.000000D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.320019D+00
59 -0.189894D-03 0.540251D-02 0.183411D-01 0.367297D-01 0.000000D+00
60 -0.259877D-04 -0.336535D-01 -0.515363D+00 -0.702578D+00 0.000000D+00
46 47 48 49 50
46 -0.157840D+02
47 0.619246D+01 -0.125702D+02
48 -0.688961D+00 -0.169320D+00 -0.279947D+02
49 -0.246617D+01 -0.159724D+01 -0.681964D+01 -0.149043D+02
50 -0.315549D+01 -0.147016D+01 -0.109181D+00 -0.126358D+01 -0.142333D+02
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 -0.239854D+01 0.138909D+01 0.203934D-02 0.194540D-01 0.864493D-01
53 -0.139934D+01 -0.227888D+00 -0.169311D+01 -0.669903D+01 0.833849D+00
54 0.861826D-01 -0.701508D+00 -0.168575D+01 -0.633590D+01 0.405736D+01
55 -0.583117D-02 -0.412076D-01 0.000000D+00 -0.950633D-04 -0.339072D-03
56 -0.139154D+00 -0.579483D+00 -0.861421D-04 -0.322262D-01 -0.633566D-01
57 0.216186D+00 0.732505D+00 0.306859D-03 0.625042D-01 0.116108D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.337523D+00 0.334300D+00 -0.255711D-04 -0.618857D-02 -0.129626D-01
60 0.214275D+00 -0.829766D+00 -0.164095D-03 -0.200092D-01 -0.347068D-01
51 52 53 54 55
51 -0.135294D+02
52 0.000000D+00 -0.138026D+02
53 0.000000D+00 -0.587172D+01 -0.118264D+02
54 0.000000D+00 0.350435D+01 -0.188487D+01 -0.105976D+02
55 0.000000D+00 0.280017D-04 -0.740178D-04 -0.903379D-05 -0.314102D+02
56 0.000000D+00 0.446501D-02 -0.127885D-01 -0.341579D-02 -0.766791D+01
57 0.000000D+00 -0.944986D-02 0.225793D-01 0.692981D-02 0.171634D-01
58 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.000000D+00 -0.907272D-02 -0.807043D-02 0.368876D-03 -0.105551D+00
60 0.000000D+00 0.116961D-01 -0.423604D-02 -0.388872D-02 -0.188217D+01
56 57 58 59 60
56 -0.183262D+02
57 0.202716D+00 -0.176708D+02
58 0.000000D+00 0.000000D+00 -0.167951D+02
59 -0.123077D+01 -0.397776D-01 0.000000D+00 -0.173600D+02
60 -0.780010D+01 -0.573706D-01 0.000000D+00 0.664876D+01 -0.133017D+02
SVDSVc IOpt= 1 IR=1
SVDSVc V= 2.49D+00 2.32D+00 2.27D+00 2.19D+00 2.05D+00 2.04D+00 1.91D+00 1.89D+00 1.81D+00 1.69D+00
SVDSVc V= 1.65D+00 1.52D+00 1.52D+00 1.49D+00 1.45D+00 1.42D+00 1.35D+00 1.34D+00 1.34D+00 1.25D+00
SVDSVc V= 1.22D+00 1.19D+00 1.18D+00 1.17D+00 1.09D+00 9.98D-01 9.88D-01 9.79D-01 9.68D-01 9.65D-01
SVDSVc V= 9.40D-01 9.38D-01 9.26D-01 9.26D-01 9.23D-01 8.41D-01 7.73D-01 7.59D-01 6.76D-01 5.98D-01
SVDSVc V= 4.28D-01 4.05D-01 4.04D-01 3.60D-01 3.53D-01 3.42D-01 3.21D-01 3.21D-01 3.14D-01 2.99D-01
SVDSVc V= 2.98D-01 2.91D-01 2.83D-01 2.62D-01 2.49D-01 2.24D-01 2.16D-01 1.95D-01 1.93D-01 1.81D-01
TstOVc: Largest diagonal error= 2.66D-15 IB=1 I= 1.
TstOVc: Largest same sym error= 4.05D-15 IB=1 I= 3 J= 2.
Orthogonalized basis functions:
1 2 3 4 5
1 0.542703D-01 -0.491847D-01 0.119152D-01 -0.190222D-01 0.698876D-01
2 0.211628D+00 -0.174435D+00 0.458504D-01 -0.599347D-01 0.192385D+00
3 0.932934D-01 0.742573D-01 -0.134274D+00 -0.730603D-01 0.274226D-04
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.565106D-01 0.183361D-01 -0.505344D-01 0.149683D+00 0.264273D-01
6 0.545309D-01 -0.285415D-01 -0.786279D-02 0.614620D-01 0.584324D-01
7 0.210546D+00 -0.980912D-01 -0.208137D-01 0.190573D+00 0.163709D+00
8 0.988184D-01 0.577121D-01 -0.935870D-01 0.133719D-01 -0.471102D-01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 -0.573779D-01 0.541535D-01 -0.116881D-01 0.939684D-01 -0.544221D-01
11 0.544828D-01 0.146184D-01 -0.172588D-01 0.786487D-01 -0.156957D-01
12 0.210473D+00 0.511299D-01 -0.482088D-01 0.244806D+00 -0.433680D-01
13 0.401831D-02 0.812326D-01 0.313519D-01 -0.317889D-01 -0.139153D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 -0.114606D+00 0.149607D-01 0.598846D-01 0.417081D-01 -0.542636D-02
16 0.542703D-01 0.491847D-01 0.119152D-01 0.190222D-01 -0.698876D-01
17 0.211628D+00 0.174435D+00 0.458504D-01 0.599347D-01 -0.192385D+00
18 -0.932934D-01 0.742573D-01 0.134274D+00 -0.730603D-01 0.274226D-04
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.565106D-01 0.183361D-01 0.505344D-01 0.149683D+00 0.264273D-01
21 0.545309D-01 0.285415D-01 -0.786279D-02 -0.614620D-01 -0.584324D-01
22 0.210546D+00 0.980912D-01 -0.208137D-01 -0.190573D+00 -0.163709D+00
23 -0.988184D-01 0.577121D-01 0.935870D-01 0.133719D-01 -0.471102D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.573779D-01 0.541535D-01 0.116881D-01 0.939684D-01 -0.544221D-01
26 0.741289D-01 -0.808681D-01 0.364409D-01 0.143950D+00 0.106700D+00
27 0.730566D-01 0.417428D-01 0.508522D-02 0.180633D+00 -0.277396D-01
28 0.741289D-01 0.808681D-01 0.364409D-01 -0.143950D+00 -0.106700D+00
29 0.152468D-01 0.672684D-01 0.717978D-01 0.145611D-01 0.161937D-01
30 0.662662D-01 0.232259D+00 0.234589D+00 0.453096D-01 0.429471D-01
31 -0.320608D-01 0.145700D-01 0.684109D-01 -0.732037D-01 0.185437D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 -0.249169D-01 -0.459638D-01 -0.302497D-01 0.622083D-01 0.567919D-01
34 0.781329D-02 0.553608D-01 0.710858D-01 -0.178388D-01 0.753084D-01
35 0.319426D-01 0.190581D+00 0.233210D+00 -0.492645D-01 0.204009D+00
36 -0.202294D-01 -0.744462D-01 -0.712759D-01 -0.326957D-02 0.320252D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.722967D-02 0.682216D-02 0.217549D-01 0.343346D-01 0.670426D-01
39 0.248745D-01 0.112904D+00 0.130450D+00 -0.580617D-01 0.922860D-01
40 0.329950D-01 0.122053D+00 0.126642D+00 0.744985D-01 0.424666D-01
41 0.100472D-01 0.921489D-01 0.125340D+00 -0.211131D-01 0.169715D+00
42 0.152468D-01 -0.672684D-01 0.717978D-01 -0.145611D-01 -0.161937D-01
43 0.662662D-01 -0.232259D+00 0.234589D+00 -0.453096D-01 -0.429471D-01
44 0.320608D-01 0.145700D-01 -0.684109D-01 -0.732037D-01 0.185437D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.249169D-01 -0.459638D-01 0.302497D-01 0.622083D-01 0.567919D-01
47 0.329950D-01 -0.122053D+00 0.126642D+00 -0.744985D-01 -0.424666D-01
48 0.781329D-02 -0.553608D-01 0.710858D-01 0.178388D-01 -0.753084D-01
49 0.319426D-01 -0.190581D+00 0.233210D+00 0.492645D-01 -0.204009D+00
50 0.202294D-01 -0.744462D-01 0.712759D-01 -0.326957D-02 0.320252D-01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.722967D-02 0.682216D-02 -0.217549D-01 0.343346D-01 0.670426D-01
53 0.248745D-01 -0.112904D+00 0.130450D+00 0.580617D-01 -0.922860D-01
54 0.100472D-01 -0.921489D-01 0.125340D+00 0.211131D-01 -0.169715D+00
55 0.544828D-01 -0.146184D-01 -0.172588D-01 -0.786487D-01 0.156957D-01
56 0.210473D+00 -0.511299D-01 -0.482088D-01 -0.244806D+00 0.433680D-01
57 -0.401831D-02 0.812326D-01 -0.313519D-01 -0.317889D-01 -0.139153D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.114606D+00 0.149607D-01 -0.598846D-01 0.417081D-01 -0.542636D-02
60 0.730566D-01 -0.417428D-01 0.508522D-02 -0.180633D+00 0.277396D-01
6 7 8 9 10
1 -0.221035D-01 -0.727068D-01 0.638217D-02 0.193541D-01 -0.318133D-01
2 -0.608970D-01 -0.161465D+00 0.269624D-01 0.389750D-01 -0.536502D-01
3 -0.370610D-01 0.895483D-01 -0.173714D+00 0.294435D-01 -0.330810D-01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.214141D+00 -0.407053D-01 -0.323124D-01 0.837567D-01 0.118330D+00
6 0.551324D-01 0.179465D-01 0.410776D-01 -0.129964D-01 0.589276D-01
7 0.133880D+00 0.425182D-01 0.105875D+00 -0.318790D-01 0.104178D+00
8 -0.643783D-01 0.537373D-01 -0.188643D+00 -0.927611D-01 -0.170472D-01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 -0.178666D-01 0.233321D+00 0.108505D+00 -0.130978D+00 0.187137D-01
11 -0.400916D-01 0.633126D-01 0.381483D-02 -0.559127D-01 -0.397135D-01
12 -0.103009D+00 0.144853D+00 0.231533D-01 -0.124687D+00 -0.758247D-01
13 -0.143436D+00 -0.152007D+00 -0.682840D-01 0.840956D-01 -0.132854D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 -0.975428D-01 0.125415D+00 0.165661D+00 0.288490D-02 -0.873211D-01
16 -0.221035D-01 -0.727068D-01 0.638217D-02 -0.193541D-01 -0.318133D-01
17 -0.608970D-01 -0.161465D+00 0.269624D-01 -0.389750D-01 -0.536502D-01
18 0.370610D-01 -0.895483D-01 0.173714D+00 0.294435D-01 0.330810D-01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.214141D+00 0.407053D-01 0.323124D-01 0.837567D-01 -0.118330D+00
21 0.551324D-01 0.179465D-01 0.410776D-01 0.129964D-01 0.589276D-01
22 0.133880D+00 0.425182D-01 0.105875D+00 0.318790D-01 0.104178D+00
23 0.643783D-01 -0.537373D-01 0.188643D+00 -0.927611D-01 0.170472D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.178666D-01 -0.233321D+00 -0.108505D+00 -0.130978D+00 -0.187137D-01
26 0.121101D+00 0.715917D-01 0.200939D+00 0.409409D-02 0.678034D-01
27 -0.125955D+00 0.173433D+00 0.116399D+00 -0.733561D-01 -0.998869D-01
28 0.121101D+00 0.715917D-01 0.200939D+00 -0.409409D-02 0.678034D-01
29 -0.390114D-01 -0.232067D-01 0.120984D-01 0.684646D-01 0.602673D-01
30 -0.104437D+00 -0.577304D-01 0.227445D-01 0.144779D+00 0.106342D+00
31 0.121988D+00 0.111042D+00 -0.128792D+00 -0.284282D-01 0.915172D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 -0.118922D+00 0.102688D+00 -0.844583D-01 0.201654D+00 0.169248D+00
34 0.372786D-01 0.360341D-01 -0.534468D-01 -0.458996D-01 -0.435608D-01
35 0.924880D-01 0.845575D-01 -0.125243D+00 -0.975932D-01 -0.883650D-01
36 0.285914D-01 0.899107D-01 -0.882271D-01 -0.784398D-01 -0.123720D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.751864D-01 0.566032D-01 -0.940779D-01 0.189713D+00 0.240549D+00
39 0.114334D+00 0.386120D-01 -0.262894D-01 -0.192572D+00 -0.225673D+00
40 -0.151111D+00 0.203219D-01 -0.187016D-01 0.220461D+00 0.166971D+00
41 0.465111D-01 0.118584D+00 -0.159782D+00 -0.327715D-01 -0.298884D-01
42 -0.390114D-01 -0.232067D-01 0.120984D-01 -0.684646D-01 0.602673D-01
43 -0.104437D+00 -0.577304D-01 0.227445D-01 -0.144779D+00 0.106342D+00
44 -0.121988D+00 -0.111042D+00 0.128792D+00 -0.284282D-01 -0.915172D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.118922D+00 -0.102688D+00 0.844583D-01 0.201654D+00 -0.169248D+00
47 -0.151111D+00 0.203219D-01 -0.187016D-01 -0.220461D+00 0.166971D+00
48 0.372786D-01 0.360341D-01 -0.534468D-01 0.458996D-01 -0.435608D-01
49 0.924880D-01 0.845575D-01 -0.125243D+00 0.975932D-01 -0.883650D-01
50 -0.285914D-01 -0.899107D-01 0.882271D-01 -0.784398D-01 0.123720D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.751864D-01 -0.566032D-01 0.940779D-01 0.189713D+00 -0.240549D+00
53 0.114334D+00 0.386120D-01 -0.262894D-01 0.192572D+00 -0.225673D+00
54 0.465111D-01 0.118584D+00 -0.159782D+00 0.327715D-01 -0.298884D-01
55 -0.400916D-01 0.633126D-01 0.381483D-02 0.559127D-01 -0.397135D-01
56 -0.103009D+00 0.144853D+00 0.231533D-01 0.124687D+00 -0.758247D-01
57 0.143436D+00 0.152007D+00 0.682840D-01 0.840956D-01 0.132854D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.975428D-01 -0.125415D+00 -0.165661D+00 0.288490D-02 0.873211D-01
60 -0.125955D+00 0.173433D+00 0.116399D+00 0.733561D-01 -0.998869D-01
11 12 13 14 15
1 -0.216520D-01 0.329493D-01 0.000000D+00 0.539232D-01 -0.132351D+00
2 -0.385609D-01 0.525588D-01 0.000000D+00 0.737772D-01 -0.171041D+00
3 -0.211398D+00 0.392710D-01 0.000000D+00 -0.273260D-01 -0.604729D-01
4 0.000000D+00 0.000000D+00 0.333592D+00 0.000000D+00 0.000000D+00
5 0.125976D-01 0.288058D+00 0.000000D+00 0.102260D-01 0.649268D-02
6 -0.598845D-01 0.551189D-01 0.000000D+00 0.382022D-01 0.560740D-01
7 -0.107328D+00 0.820456D-01 0.000000D+00 0.620277D-01 0.734644D-01
8 -0.306356D-01 -0.460117D-01 0.000000D+00 -0.178217D+00 -0.219147D+00
9 0.000000D+00 0.000000D+00 0.296159D+00 0.000000D+00 0.000000D+00
10 -0.606933D-01 -0.257887D+00 0.000000D+00 -0.529984D-01 0.148262D+00
11 0.343448D-01 -0.286040D-01 0.000000D+00 -0.505218D-01 -0.572500D-01
12 0.599441D-01 -0.409732D-01 0.000000D+00 -0.645730D-01 -0.735394D-01
13 0.192610D+00 0.119691D+00 0.000000D+00 0.871405D-01 0.111503D+00
14 0.000000D+00 0.000000D+00 0.296210D+00 0.000000D+00 0.000000D+00
15 0.181474D-01 0.314159D-03 0.000000D+00 0.860191D-02 -0.235150D+00
16 0.216520D-01 -0.329493D-01 0.000000D+00 0.539232D-01 0.132351D+00
17 0.385609D-01 -0.525588D-01 0.000000D+00 0.737772D-01 0.171041D+00
18 -0.211398D+00 0.392710D-01 0.000000D+00 0.273260D-01 -0.604729D-01
19 0.000000D+00 0.000000D+00 0.333592D+00 0.000000D+00 0.000000D+00
20 0.125976D-01 0.288058D+00 0.000000D+00 -0.102260D-01 0.649268D-02
21 0.598845D-01 -0.551189D-01 0.000000D+00 0.382022D-01 -0.560740D-01
22 0.107328D+00 -0.820456D-01 0.000000D+00 0.620277D-01 -0.734644D-01
23 -0.306356D-01 -0.460117D-01 0.000000D+00 0.178217D+00 -0.219147D+00
24 0.000000D+00 0.000000D+00 0.296159D+00 0.000000D+00 0.000000D+00
25 -0.606933D-01 -0.257887D+00 0.000000D+00 0.529984D-01 0.148262D+00
26 -0.742469D-01 -0.236366D-01 0.000000D+00 0.130781D+00 0.255074D+00
27 0.532307D-01 -0.300276D-01 0.000000D+00 -0.356858D-01 -0.237916D+00
28 0.742469D-01 0.236366D-01 0.000000D+00 0.130781D+00 -0.255074D+00
29 -0.774050D-01 0.110689D-01 0.000000D+00 -0.623712D-01 0.866835D-02
30 -0.130010D+00 0.221647D-01 0.000000D+00 -0.753148D-01 0.223056D-01
31 -0.221725D-01 -0.178526D+00 0.000000D+00 -0.201129D+00 -0.676494D-01
32 0.000000D+00 0.000000D+00 0.182547D+00 0.000000D+00 0.000000D+00
33 0.160213D+00 -0.246863D-01 0.000000D+00 0.159783D+00 -0.685058D-01
34 0.236407D-01 0.488388D-02 0.000000D+00 -0.274901D-01 0.185579D-01
35 0.477727D-01 0.188368D-01 0.000000D+00 -0.271832D-01 0.297777D-01
36 0.280434D+00 0.531871D-01 0.000000D+00 0.341610D+00 0.465179D-01
37 0.000000D+00 0.000000D+00 0.987306D-01 0.000000D+00 0.000000D+00
38 0.836036D-01 -0.252874D+00 0.000000D+00 0.800990D-01 0.194309D-03
39 0.279954D-01 0.196212D+00 0.000000D+00 -0.399312D-02 0.299953D-02
40 0.225555D-01 0.190103D-01 0.000000D+00 0.829419D-01 -0.419900D-01
41 0.215433D+00 -0.663581D-01 0.000000D+00 0.215051D+00 0.508551D-01
42 0.774050D-01 -0.110689D-01 0.000000D+00 -0.623712D-01 -0.866835D-02
43 0.130010D+00 -0.221647D-01 0.000000D+00 -0.753148D-01 -0.223056D-01
44 -0.221725D-01 -0.178526D+00 0.000000D+00 0.201129D+00 -0.676494D-01
45 0.000000D+00 0.000000D+00 0.182547D+00 0.000000D+00 0.000000D+00
46 0.160213D+00 -0.246863D-01 0.000000D+00 -0.159783D+00 -0.685058D-01
47 -0.225555D-01 -0.190103D-01 0.000000D+00 0.829419D-01 0.419900D-01
48 -0.236407D-01 -0.488388D-02 0.000000D+00 -0.274901D-01 -0.185579D-01
49 -0.477727D-01 -0.188368D-01 0.000000D+00 -0.271832D-01 -0.297777D-01
50 0.280434D+00 0.531871D-01 0.000000D+00 -0.341610D+00 0.465179D-01
51 0.000000D+00 0.000000D+00 0.987306D-01 0.000000D+00 0.000000D+00
52 0.836036D-01 -0.252874D+00 0.000000D+00 -0.800990D-01 0.194309D-03
53 -0.279954D-01 -0.196212D+00 0.000000D+00 -0.399312D-02 -0.299953D-02
54 -0.215433D+00 0.663581D-01 0.000000D+00 0.215051D+00 -0.508551D-01
55 -0.343448D-01 0.286040D-01 0.000000D+00 -0.505218D-01 0.572500D-01
56 -0.599441D-01 0.409732D-01 0.000000D+00 -0.645730D-01 0.735394D-01
57 0.192610D+00 0.119691D+00 0.000000D+00 -0.871405D-01 0.111503D+00
58 0.000000D+00 0.000000D+00 0.296210D+00 0.000000D+00 0.000000D+00
59 0.181474D-01 0.314159D-03 0.000000D+00 -0.860191D-02 -0.235150D+00
60 -0.532307D-01 0.300276D-01 0.000000D+00 -0.356858D-01 0.237916D+00
16 17 18 19 20
1 0.101971D-01 0.149903D-01 0.000000D+00 0.706316D-01 0.344221D-01
2 0.133908D-01 0.160407D-01 0.000000D+00 0.745104D-01 0.329626D-01
3 0.897203D-01 -0.265581D+00 0.000000D+00 -0.348188D-01 -0.173292D+00
4 0.000000D+00 0.000000D+00 -0.339063D+00 0.000000D+00 0.000000D+00
5 -0.688601D-01 0.668596D-01 0.000000D+00 0.751261D-01 -0.185979D+00
6 -0.691359D-01 -0.209271D-01 0.000000D+00 -0.185639D-01 -0.492434D-01
7 -0.812244D-01 -0.157120D-01 0.000000D+00 -0.133558D-01 -0.366547D-01
8 -0.319399D+00 -0.994673D-01 0.000000D+00 -0.839862D-01 -0.365141D-01
9 0.000000D+00 0.000000D+00 -0.130002D+00 0.000000D+00 0.000000D+00
10 0.629577D-01 -0.127909D+00 0.000000D+00 -0.127905D+00 0.141355D+00
11 -0.818644D-01 0.719199D-01 0.000000D+00 0.259719D-01 0.102796D-01
12 -0.966520D-01 0.786146D-01 0.000000D+00 0.396722D-01 0.221940D-02
13 0.663910D-01 0.228726D+00 0.000000D+00 0.896341D-01 -0.349014D-01
14 0.000000D+00 0.000000D+00 0.125972D+00 0.000000D+00 0.000000D+00
15 0.351761D+00 -0.179844D-01 0.000000D+00 0.173743D+00 -0.585168D-01
16 -0.101971D-01 -0.149903D-01 0.000000D+00 0.706316D-01 -0.344221D-01
17 -0.133908D-01 -0.160407D-01 0.000000D+00 0.745104D-01 -0.329626D-01
18 0.897203D-01 -0.265581D+00 0.000000D+00 0.348188D-01 -0.173292D+00
19 0.000000D+00 0.000000D+00 0.339063D+00 0.000000D+00 0.000000D+00
20 -0.688601D-01 0.668596D-01 0.000000D+00 -0.751261D-01 -0.185979D+00
21 0.691359D-01 0.209271D-01 0.000000D+00 -0.185639D-01 0.492434D-01
22 0.812244D-01 0.157120D-01 0.000000D+00 -0.133558D-01 0.366547D-01
23 -0.319399D+00 -0.994673D-01 0.000000D+00 0.839862D-01 -0.365141D-01
24 0.000000D+00 0.000000D+00 0.130002D+00 0.000000D+00 0.000000D+00
25 0.629577D-01 -0.127909D+00 0.000000D+00 0.127905D+00 0.141355D+00
26 0.175484D+00 0.160836D-02 0.000000D+00 -0.284189D-01 0.318896D-01
27 0.198763D+00 0.332935D-01 0.000000D+00 0.158136D+00 -0.305531D-01
28 -0.175484D+00 -0.160836D-02 0.000000D+00 -0.284189D-01 -0.318896D-01
29 -0.457147D-02 -0.133428D-02 0.000000D+00 -0.452579D-01 -0.883795D-02
30 -0.526592D-02 -0.152893D-01 0.000000D+00 -0.565882D-01 -0.196643D-02
31 -0.185364D-01 0.281444D+00 0.000000D+00 0.130539D+00 0.638202D-01
32 0.000000D+00 0.000000D+00 0.380941D+00 0.000000D+00 0.000000D+00
33 -0.442373D-01 -0.954108D-01 0.000000D+00 -0.205076D+00 0.292355D+00
34 0.130731D-01 0.609663D-01 0.000000D+00 0.291845D-01 -0.193356D-01
35 0.177164D-01 0.499443D-01 0.000000D+00 0.191826D-01 -0.149042D-01
36 0.906205D-02 -0.273592D+00 0.000000D+00 -0.297171D-01 -0.499010D-01
37 0.000000D+00 0.000000D+00 0.281118D+00 0.000000D+00 0.000000D+00
38 -0.481303D-01 0.194498D-01 0.000000D+00 0.288223D+00 -0.261121D+00
39 0.301086D-01 -0.316210D-01 0.000000D+00 -0.223413D+00 0.207939D+00
40 -0.204517D-01 -0.120922D+00 0.000000D+00 -0.217229D+00 0.246951D+00
41 -0.363843D-02 -0.130143D+00 0.000000D+00 0.140182D+00 -0.191084D+00
42 0.457147D-02 0.133428D-02 0.000000D+00 -0.452579D-01 0.883795D-02
43 0.526592D-02 0.152893D-01 0.000000D+00 -0.565882D-01 0.196643D-02
44 -0.185364D-01 0.281444D+00 0.000000D+00 -0.130539D+00 0.638202D-01
45 0.000000D+00 0.000000D+00 -0.380941D+00 0.000000D+00 0.000000D+00
46 -0.442373D-01 -0.954108D-01 0.000000D+00 0.205076D+00 0.292355D+00
47 0.204517D-01 0.120922D+00 0.000000D+00 -0.217229D+00 -0.246951D+00
48 -0.130731D-01 -0.609663D-01 0.000000D+00 0.291845D-01 0.193356D-01
49 -0.177164D-01 -0.499443D-01 0.000000D+00 0.191826D-01 0.149042D-01
50 0.906205D-02 -0.273592D+00 0.000000D+00 0.297171D-01 -0.499010D-01
51 0.000000D+00 0.000000D+00 -0.281118D+00 0.000000D+00 0.000000D+00
52 -0.481303D-01 0.194498D-01 0.000000D+00 -0.288223D+00 -0.261121D+00
53 -0.301086D-01 0.316210D-01 0.000000D+00 -0.223413D+00 -0.207939D+00
54 0.363843D-02 0.130143D+00 0.000000D+00 0.140182D+00 0.191084D+00
55 0.818644D-01 -0.719199D-01 0.000000D+00 0.259719D-01 -0.102796D-01
56 0.966520D-01 -0.786146D-01 0.000000D+00 0.396722D-01 -0.221940D-02
57 0.663910D-01 0.228726D+00 0.000000D+00 -0.896341D-01 -0.349014D-01
58 0.000000D+00 0.000000D+00 -0.125972D+00 0.000000D+00 0.000000D+00
59 0.351761D+00 -0.179844D-01 0.000000D+00 -0.173743D+00 -0.585168D-01
60 -0.198763D+00 -0.332935D-01 0.000000D+00 0.158136D+00 0.305531D-01
21 22 23 24 25
1 0.000000D+00 -0.180361D-01 0.000000D+00 -0.276735D-01 0.000000D+00
2 0.000000D+00 -0.240356D-01 0.000000D+00 -0.205274D-01 0.000000D+00
3 0.000000D+00 0.281862D+00 0.000000D+00 -0.101940D+00 0.000000D+00
4 -0.189988D-01 0.000000D+00 -0.492587D-02 0.000000D+00 0.388013D+00
5 0.000000D+00 0.633815D-01 0.000000D+00 0.305861D+00 0.000000D+00
6 0.000000D+00 -0.286869D-01 0.000000D+00 0.405100D-01 0.000000D+00
7 0.000000D+00 -0.116195D-01 0.000000D+00 0.129800D-01 0.000000D+00
8 0.000000D+00 -0.245890D+00 0.000000D+00 0.858015D-01 0.000000D+00
9 -0.182959D+00 0.000000D+00 0.458306D+00 0.000000D+00 0.231472D+00
10 0.000000D+00 -0.854353D-01 0.000000D+00 -0.286625D+00 0.000000D+00
11 0.000000D+00 -0.417133D-02 0.000000D+00 -0.560021D-01 0.000000D+00
12 0.000000D+00 -0.152967D-02 0.000000D+00 -0.235294D-01 0.000000D+00
13 0.000000D+00 0.286765D+00 0.000000D+00 -0.124743D+00 0.000000D+00
14 -0.185039D+00 0.000000D+00 0.462970D+00 0.000000D+00 -0.221199D+00
15 0.000000D+00 0.513564D-01 0.000000D+00 0.234012D+00 0.000000D+00
16 0.000000D+00 -0.180361D-01 0.000000D+00 -0.276735D-01 0.000000D+00
17 0.000000D+00 -0.240356D-01 0.000000D+00 -0.205274D-01 0.000000D+00
18 0.000000D+00 -0.281862D+00 0.000000D+00 0.101940D+00 0.000000D+00
19 -0.189988D-01 0.000000D+00 0.492587D-02 0.000000D+00 -0.388013D+00
20 0.000000D+00 -0.633815D-01 0.000000D+00 -0.305861D+00 0.000000D+00
21 0.000000D+00 -0.286869D-01 0.000000D+00 0.405100D-01 0.000000D+00
22 0.000000D+00 -0.116195D-01 0.000000D+00 0.129800D-01 0.000000D+00
23 0.000000D+00 0.245890D+00 0.000000D+00 -0.858015D-01 0.000000D+00
24 -0.182959D+00 0.000000D+00 -0.458306D+00 0.000000D+00 -0.231472D+00
25 0.000000D+00 0.854353D-01 0.000000D+00 0.286625D+00 0.000000D+00
26 0.000000D+00 0.171511D+00 0.000000D+00 -0.191718D+00 0.000000D+00
27 0.000000D+00 0.501553D-01 0.000000D+00 0.229040D+00 0.000000D+00
28 0.000000D+00 0.171511D+00 0.000000D+00 -0.191718D+00 0.000000D+00
29 0.000000D+00 -0.977387D-01 0.000000D+00 -0.272573D-01 0.000000D+00
30 0.000000D+00 -0.730638D-01 0.000000D+00 -0.120340D-01 0.000000D+00
31 0.000000D+00 0.229025D+00 0.000000D+00 -0.335777D-02 0.000000D+00
32 0.402953D+00 0.000000D+00 0.331053D-02 0.000000D+00 0.197379D+00
33 0.000000D+00 0.170430D+00 0.000000D+00 0.138540D+00 0.000000D+00
34 0.000000D+00 0.267822D-01 0.000000D+00 -0.333369D-01 0.000000D+00
35 0.000000D+00 0.642884D-02 0.000000D+00 -0.181831D-01 0.000000D+00
36 0.000000D+00 -0.134682D+00 0.000000D+00 0.413532D-01 0.000000D+00
37 0.423128D+00 0.000000D+00 -0.594734D-02 0.000000D+00 0.406691D+00
38 0.000000D+00 -0.665001D-01 0.000000D+00 -0.114714D+00 0.000000D+00
39 0.000000D+00 0.693619D-01 0.000000D+00 0.849289D-01 0.000000D+00
40 0.000000D+00 0.744069D-01 0.000000D+00 0.145848D+00 0.000000D+00
41 0.000000D+00 -0.137311D+00 0.000000D+00 -0.508176D-01 0.000000D+00
42 0.000000D+00 -0.977387D-01 0.000000D+00 -0.272573D-01 0.000000D+00
43 0.000000D+00 -0.730638D-01 0.000000D+00 -0.120340D-01 0.000000D+00
44 0.000000D+00 -0.229025D+00 0.000000D+00 0.335777D-02 0.000000D+00
45 0.402953D+00 0.000000D+00 -0.331053D-02 0.000000D+00 -0.197379D+00
46 0.000000D+00 -0.170430D+00 0.000000D+00 -0.138540D+00 0.000000D+00
47 0.000000D+00 0.744069D-01 0.000000D+00 0.145848D+00 0.000000D+00
48 0.000000D+00 0.267822D-01 0.000000D+00 -0.333369D-01 0.000000D+00
49 0.000000D+00 0.642884D-02 0.000000D+00 -0.181831D-01 0.000000D+00
50 0.000000D+00 0.134682D+00 0.000000D+00 -0.413532D-01 0.000000D+00
51 0.423128D+00 0.000000D+00 0.594734D-02 0.000000D+00 -0.406691D+00
52 0.000000D+00 0.665001D-01 0.000000D+00 0.114714D+00 0.000000D+00
53 0.000000D+00 0.693619D-01 0.000000D+00 0.849289D-01 0.000000D+00
54 0.000000D+00 -0.137311D+00 0.000000D+00 -0.508176D-01 0.000000D+00
55 0.000000D+00 -0.417133D-02 0.000000D+00 -0.560021D-01 0.000000D+00
56 0.000000D+00 -0.152967D-02 0.000000D+00 -0.235294D-01 0.000000D+00
57 0.000000D+00 -0.286765D+00 0.000000D+00 0.124743D+00 0.000000D+00
58 -0.185039D+00 0.000000D+00 -0.462970D+00 0.000000D+00 0.221199D+00
59 0.000000D+00 -0.513564D-01 0.000000D+00 -0.234012D+00 0.000000D+00
60 0.000000D+00 0.501553D-01 0.000000D+00 0.229040D+00 0.000000D+00
26 27 28 29 30
1 0.331401D+00 0.395542D+00 -0.312290D+00 0.139432D+00 -0.174631D+00
2 0.348886D-01 0.330740D-01 -0.166405D-01 0.166796D-03 -0.187582D-03
3 -0.429818D-02 -0.138782D-01 0.419450D-01 0.898488D-01 -0.129020D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 -0.316086D-03 -0.608437D-01 -0.105566D+00 0.561251D-01 0.209960D-01
6 -0.295447D+00 0.398864D-01 0.540298D+00 -0.281578D+00 -0.786895D-02
7 -0.275287D-01 0.176433D-02 0.270447D-01 -0.392877D-02 -0.202830D-02
8 -0.589783D-01 0.719636D-01 0.131363D-01 -0.455918D-02 -0.372126D-01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.314064D-01 0.103226D+00 -0.266815D-01 0.179169D-01 -0.622568D-01
11 0.310723D+00 -0.313183D+00 -0.201919D+00 0.174805D+00 0.464025D+00
12 0.296394D-01 -0.256721D-01 -0.946595D-02 0.152475D-02 0.540721D-03
13 0.116003D-01 -0.854747D-01 0.125780D+00 -0.359931D-01 -0.178665D-01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 -0.576980D-01 0.888045D-02 0.199807D-01 -0.431913D-01 -0.263369D-01
16 -0.331401D+00 0.395542D+00 -0.312290D+00 -0.139432D+00 -0.174631D+00
17 -0.348886D-01 0.330740D-01 -0.166405D-01 -0.166796D-03 -0.187582D-03
18 -0.429818D-02 0.138782D-01 -0.419450D-01 0.898488D-01 0.129020D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.316086D-03 0.608437D-01 0.105566D+00 0.561251D-01 -0.209960D-01
21 0.295447D+00 0.398864D-01 0.540298D+00 0.281578D+00 -0.786895D-02
22 0.275287D-01 0.176433D-02 0.270447D-01 0.392877D-02 -0.202830D-02
23 -0.589783D-01 -0.719636D-01 -0.131363D-01 -0.455918D-02 0.372126D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.314064D-01 -0.103226D+00 0.266815D-01 0.179169D-01 0.622568D-01
26 0.788389D-01 -0.250219D-01 -0.694902D-01 0.660427D-01 -0.228450D-01
27 -0.764595D-01 0.209047D-01 0.278021D-01 -0.668575D-01 -0.878577D-01
28 -0.788389D-01 -0.250219D-01 -0.694902D-01 -0.660427D-01 -0.228450D-01
29 0.360127D+00 -0.322393D+00 0.417373D-01 -0.275514D+00 -0.316361D+00
30 0.386989D-01 -0.248268D-01 0.159804D-02 -0.634436D-03 0.352276D-02
31 -0.545712D-01 0.204936D-02 -0.480140D-01 -0.112942D+00 -0.850417D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 -0.626335D-01 0.419672D-01 -0.439790D-01 0.694737D-02 0.202694D-01
34 -0.181125D+00 0.315568D+00 0.183846D+00 0.507823D+00 0.346027D+00
35 -0.139160D-01 0.196790D-01 0.810543D-02 0.497245D-02 0.250459D-03
36 0.675996D-01 -0.592282D-01 -0.393743D-02 -0.190771D-01 -0.163901D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.118493D-01 -0.996192D-03 0.639207D-02 0.699427D-02 0.101932D-01
39 0.179035D-01 -0.381990D-01 -0.412836D-01 -0.905514D-01 -0.639043D-01
40 -0.690547D-01 0.537164D-01 -0.453853D-01 0.519750D-01 0.788458D-01
41 0.609197D-01 -0.758412D-01 -0.147047D-01 -0.746452D-01 -0.511663D-01
42 -0.360127D+00 -0.322393D+00 0.417373D-01 0.275514D+00 -0.316361D+00
43 -0.386989D-01 -0.248268D-01 0.159804D-02 0.634436D-03 0.352276D-02
44 -0.545712D-01 -0.204936D-02 0.480140D-01 -0.112942D+00 0.850417D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.626335D-01 -0.419672D-01 0.439790D-01 0.694737D-02 -0.202694D-01
47 0.690547D-01 0.537164D-01 -0.453853D-01 -0.519750D-01 0.788458D-01
48 0.181125D+00 0.315568D+00 0.183846D+00 -0.507823D+00 0.346027D+00
49 0.139160D-01 0.196790D-01 0.810543D-02 -0.497245D-02 0.250459D-03
50 0.675996D-01 0.592282D-01 0.393743D-02 -0.190771D-01 0.163901D-01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 -0.118493D-01 0.996192D-03 -0.639207D-02 0.699427D-02 -0.101932D-01
53 -0.179035D-01 -0.381990D-01 -0.412836D-01 0.905514D-01 -0.639043D-01
54 -0.609197D-01 -0.758412D-01 -0.147047D-01 0.746452D-01 -0.511663D-01
55 -0.310723D+00 -0.313183D+00 -0.201919D+00 -0.174805D+00 0.464025D+00
56 -0.296394D-01 -0.256721D-01 -0.946595D-02 -0.152475D-02 0.540721D-03
57 0.116003D-01 0.854747D-01 -0.125780D+00 -0.359931D-01 0.178665D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.576980D-01 -0.888045D-02 -0.199807D-01 -0.431913D-01 0.263369D-01
60 0.764595D-01 0.209047D-01 0.278021D-01 0.668575D-01 -0.878577D-01
31 32 33 34 35
1 -0.197999D+00 0.106412D+00 0.384660D+00 0.522289D+00 -0.232754D+00
2 0.194481D-01 -0.592524D-02 -0.654440D-01 -0.755214D-01 0.372874D-01
3 0.463138D-01 -0.116982D+00 0.390235D-01 0.805739D-02 0.647048D-01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.727333D-01 -0.371419D-01 0.429895D-01 -0.730248D-01 -0.113187D+00
6 -0.356654D+00 0.811032D-01 0.235049D+00 0.423477D+00 0.345159D+00
7 0.363120D-01 -0.653150D-02 -0.424380D-01 -0.606587D-01 -0.504979D-01
8 -0.743507D-02 0.605080D-01 -0.564142D-01 -0.329495D-01 -0.884630D-01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 -0.320398D-01 0.449480D-01 0.356750D-02 0.103620D+00 -0.580056D-01
11 -0.200229D+00 -0.326200D+00 0.283721D+00 0.180299D-01 0.486228D+00
12 0.250228D-01 0.293654D-01 -0.477565D-01 -0.928232D-03 -0.738398D-01
13 -0.154226D-01 0.101578D-01 -0.317864D-03 0.134952D+00 0.700055D-03
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 -0.122538D-01 -0.130474D-01 0.605575D-01 -0.678900D-02 0.950686D-01
16 -0.197999D+00 -0.106412D+00 0.384660D+00 -0.522289D+00 0.232754D+00
17 0.194481D-01 0.592524D-02 -0.654440D-01 0.755214D-01 -0.372874D-01
18 -0.463138D-01 -0.116982D+00 -0.390235D-01 0.805739D-02 0.647048D-01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.727333D-01 -0.371419D-01 -0.429895D-01 -0.730248D-01 -0.113187D+00
21 -0.356654D+00 -0.811032D-01 0.235049D+00 -0.423477D+00 -0.345159D+00
22 0.363120D-01 0.653150D-02 -0.424380D-01 0.606587D-01 0.504979D-01
23 0.743507D-02 0.605080D-01 0.564142D-01 -0.329495D-01 -0.884630D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.320398D-01 0.449480D-01 -0.356750D-02 0.103620D+00 -0.580056D-01
26 0.783296D-01 -0.444109D-01 -0.399578D-01 -0.332049D-01 -0.499826D-01
27 0.598436D-01 0.633047D-01 -0.400339D-01 -0.145992D-01 -0.434074D-01
28 0.783296D-01 0.444109D-01 -0.399578D-01 0.332049D-01 0.499826D-01
29 0.305353D+00 0.451905D+00 0.410053D+00 -0.180673D+00 0.187596D+00
30 -0.245981D-01 -0.430966D-01 -0.623831D-01 0.330471D-01 -0.303427D-01
31 -0.100567D+00 -0.591401D-01 0.341489D-01 -0.518920D-01 -0.162831D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.132399D-01 0.289304D-01 0.877988D-01 -0.438342D-01 0.564819D-01
34 0.429349D+00 0.388765D+00 0.201782D+00 -0.144347D-01 0.189237D+00
35 -0.386097D-01 -0.396034D-01 -0.323342D-01 0.565374D-02 -0.296021D-01
36 0.672567D-01 0.737953D-01 0.627836D-01 -0.146575D-01 0.490699D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.492937D-02 -0.179583D-01 -0.450734D-01 0.249368D-01 -0.210044D-01
39 -0.777606D-01 -0.602280D-01 -0.299249D-02 -0.188274D-01 -0.189980D-01
40 -0.375198D-01 -0.724860D-01 -0.470747D-01 0.341574D-01 0.339554D-02
41 -0.521826D-01 -0.563206D-01 -0.581477D-01 0.235065D-01 -0.392472D-01
42 0.305353D+00 -0.451905D+00 0.410053D+00 0.180673D+00 -0.187596D+00
43 -0.245981D-01 0.430966D-01 -0.623831D-01 -0.330471D-01 0.303427D-01
44 0.100567D+00 -0.591401D-01 -0.341489D-01 -0.518920D-01 -0.162831D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.132399D-01 0.289304D-01 -0.877988D-01 -0.438342D-01 0.564819D-01
47 -0.375198D-01 0.724860D-01 -0.470747D-01 -0.341574D-01 -0.339554D-02
48 0.429349D+00 -0.388765D+00 0.201782D+00 0.144347D-01 -0.189237D+00
49 -0.386097D-01 0.396034D-01 -0.323342D-01 -0.565374D-02 0.296021D-01
50 -0.672567D-01 0.737953D-01 -0.627836D-01 -0.146575D-01 0.490699D-01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.492937D-02 -0.179583D-01 0.450734D-01 0.249368D-01 -0.210044D-01
53 -0.777606D-01 0.602280D-01 -0.299249D-02 0.188274D-01 0.189980D-01
54 -0.521826D-01 0.563206D-01 -0.581477D-01 -0.235065D-01 0.392472D-01
55 -0.200229D+00 0.326200D+00 0.283721D+00 -0.180299D-01 -0.486228D+00
56 0.250228D-01 -0.293654D-01 -0.477565D-01 0.928232D-03 0.738398D-01
57 0.154226D-01 0.101578D-01 0.317864D-03 0.134952D+00 0.700055D-03
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.122538D-01 -0.130474D-01 -0.605575D-01 -0.678900D-02 0.950686D-01
60 0.598436D-01 -0.633047D-01 -0.400339D-01 0.145992D-01 0.434074D-01
36 37 38 39 40
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
4 -0.415892D+00 -0.252969D-01 -0.112757D-01 0.522805D+00 0.549813D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
9 0.262538D+00 -0.556425D+00 0.235689D+00 -0.206588D+00 -0.464729D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
14 0.226957D+00 0.580137D+00 -0.243812D+00 -0.179157D+00 0.461936D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
19 -0.415892D+00 -0.252969D-01 0.112757D-01 0.522805D+00 -0.549813D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
24 0.262538D+00 -0.556425D+00 -0.235689D+00 -0.206588D+00 0.464729D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
32 -0.286994D+00 0.231960D-02 0.529621D+00 -0.518676D+00 0.287481D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 0.467407D+00 0.975936D-02 -0.513038D+00 0.349743D+00 -0.148333D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 -0.286994D+00 0.231960D-02 -0.529621D+00 -0.518676D+00 -0.287481D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.467407D+00 0.975936D-02 0.513038D+00 0.349743D+00 0.148333D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
57 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
58 0.226957D+00 0.580137D+00 0.243812D+00 -0.179157D+00 -0.461936D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
41 42 43 44 45
1 0.302286D-01 0.199208D-01 0.588280D-01 0.367073D-01 0.789865D-01
2 -0.833139D-01 -0.537901D-01 -0.185297D+00 -0.129920D+00 -0.303338D+00
3 0.930915D-01 0.512375D+00 0.286830D+00 0.105719D-01 0.105569D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.431045D+00 -0.114159D+00 0.252437D+00 -0.204889D+00 -0.545147D-01
6 0.350978D-02 0.443783D-02 0.320308D-01 -0.787826D-02 0.741697D-01
7 -0.147711D-01 -0.546211D-02 -0.107757D+00 0.125902D-01 -0.280575D+00
8 0.583420D-02 0.415097D+00 -0.706440D-01 -0.310685D+00 0.382643D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.394384D+00 -0.126634D+00 0.140955D+00 -0.263839D+00 -0.329969D+00
11 -0.244885D-03 -0.436390D-02 0.240020D-01 0.181948D-01 0.841353D-01
12 -0.195437D-02 0.150305D-01 -0.849346D-01 -0.419758D-01 -0.316129D+00
13 -0.836999D-02 0.471811D+00 0.453534D-01 -0.222241D+00 -0.336210D-01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.336293D+00 -0.130353D+00 -0.791733D-01 -0.417589D+00 -0.196750D+00
16 -0.302286D-01 -0.199208D-01 0.588280D-01 -0.367073D-01 0.789865D-01
17 0.833139D-01 0.537901D-01 -0.185297D+00 0.129920D+00 -0.303338D+00
18 0.930915D-01 0.512375D+00 -0.286830D+00 0.105719D-01 -0.105569D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 0.431045D+00 -0.114159D+00 -0.252437D+00 -0.204889D+00 0.545147D-01
21 -0.350978D-02 -0.443783D-02 0.320308D-01 0.787826D-02 0.741697D-01
22 0.147711D-01 0.546211D-02 -0.107757D+00 -0.125902D-01 -0.280575D+00
23 0.583420D-02 0.415097D+00 0.706440D-01 -0.310685D+00 -0.382643D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.394384D+00 -0.126634D+00 -0.140955D+00 -0.263839D+00 0.329969D+00
26 -0.173798D+00 0.484857D+00 -0.166959D-02 -0.995456D-01 0.594017D+00
27 -0.374909D+00 0.142013D+00 0.118091D+00 0.432211D+00 0.381047D+00
28 0.173798D+00 -0.484857D+00 -0.166959D-02 0.995456D-01 0.594017D+00
29 0.648933D-02 0.461443D-01 0.294160D-02 -0.511834D-01 -0.267875D-01
30 -0.228907D-01 -0.126290D+00 -0.887841D-02 0.170283D+00 0.606125D-01
31 0.120779D+00 0.328811D+00 -0.152701D+00 -0.197432D+00 -0.322999D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.383034D+00 0.196269D+00 -0.468630D+00 0.999292D-01 -0.318568D-01
34 -0.445546D-02 -0.595646D-02 0.610942D-02 0.345875D-02 0.335159D-01
35 0.123810D-01 0.326684D-02 -0.201008D-01 0.550701D-02 -0.993174D-01
36 0.108611D-01 0.212071D+00 -0.107070D+00 0.747324D-01 -0.234553D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.277822D+00 0.473123D-01 -0.416424D+00 0.512861D+00 0.246460D+00
39 0.289600D+00 0.703502D-01 -0.419423D+00 0.451831D+00 0.255463D+00
40 -0.387263D+00 -0.570501D-01 0.474546D+00 -0.254943D+00 -0.934233D-01
41 -0.232906D+00 -0.228040D+00 0.396114D+00 -0.350282D+00 0.100461D+00
42 -0.648933D-02 -0.461443D-01 0.294160D-02 0.511834D-01 -0.267875D-01
43 0.228907D-01 0.126290D+00 -0.887841D-02 -0.170283D+00 0.606125D-01
44 0.120779D+00 0.328811D+00 0.152701D+00 -0.197432D+00 0.322999D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.383034D+00 0.196269D+00 0.468630D+00 0.999292D-01 0.318568D-01
47 0.387263D+00 0.570501D-01 0.474546D+00 0.254943D+00 -0.934233D-01
48 0.445546D-02 0.595646D-02 0.610942D-02 -0.345875D-02 0.335159D-01
49 -0.123810D-01 -0.326684D-02 -0.201008D-01 -0.550701D-02 -0.993174D-01
50 0.108611D-01 0.212071D+00 0.107070D+00 0.747324D-01 0.234553D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.277822D+00 0.473123D-01 0.416424D+00 0.512861D+00 -0.246460D+00
53 -0.289600D+00 -0.703502D-01 -0.419423D+00 -0.451831D+00 0.255463D+00
54 0.232906D+00 0.228040D+00 0.396114D+00 0.350282D+00 0.100461D+00
55 0.244885D-03 0.436390D-02 0.240020D-01 -0.181948D-01 0.841353D-01
56 0.195437D-02 -0.150305D-01 -0.849346D-01 0.419758D-01 -0.316129D+00
57 -0.836999D-02 0.471811D+00 -0.453534D-01 -0.222241D+00 0.336210D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.336293D+00 -0.130353D+00 0.791733D-01 -0.417589D+00 0.196750D+00
60 0.374909D+00 -0.142013D+00 0.118091D+00 -0.432211D+00 0.381047D+00
46 47 48 49 50
1 -0.145838D-01 0.127497D-01 -0.514783D-02 -0.537629D-02 -0.466988D-01
2 0.681719D-01 -0.431357D-01 0.161441D-01 0.257355D-01 0.214256D+00
3 0.426160D+00 -0.951721D-02 -0.406156D-01 0.474513D+00 0.450011D-02
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 -0.544542D-01 0.893413D-01 0.156660D+00 0.326021D+00 -0.116789D+00
6 -0.322447D-01 -0.280424D-01 0.124676D-01 0.208522D-01 -0.410794D-01
7 0.120790D+00 0.106283D+00 -0.339451D-01 -0.919652D-01 0.186716D+00
8 0.396700D-01 -0.174671D+00 0.568850D+00 -0.336988D+00 0.123899D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 -0.141789D+00 0.649682D-01 0.671503D-01 0.271519D+00 0.983470D-01
11 -0.454964D-02 -0.235043D-01 -0.117267D-01 0.168435D-01 -0.116590D-01
12 0.173750D-01 0.970132D-01 0.305650D-01 -0.671525D-01 0.433017D-01
13 -0.243342D+00 -0.492597D-01 0.300436D+00 -0.161091D+00 0.272748D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.594937D+00 0.775788D-01 0.526855D+00 0.161885D-01 0.132924D+00
16 -0.145838D-01 -0.127497D-01 -0.514783D-02 -0.537629D-02 0.466988D-01
17 0.681719D-01 0.431357D-01 0.161441D-01 0.257355D-01 -0.214256D+00
18 -0.426160D+00 -0.951721D-02 0.406156D-01 -0.474513D+00 0.450011D-02
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 0.544542D-01 0.893413D-01 -0.156660D+00 -0.326021D+00 -0.116789D+00
21 -0.322447D-01 0.280424D-01 0.124676D-01 0.208522D-01 0.410794D-01
22 0.120790D+00 -0.106283D+00 -0.339451D-01 -0.919652D-01 -0.186716D+00
23 -0.396700D-01 -0.174671D+00 -0.568850D+00 0.336988D+00 0.123899D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.141789D+00 0.649682D-01 -0.671503D-01 -0.271519D+00 0.983470D-01
26 0.845116D-02 -0.231636D+00 0.398792D+00 -0.322367D+00 0.204665D-01
27 -0.512281D+00 -0.138859D+00 -0.456226D+00 0.189991D-01 -0.144291D+00
28 0.845116D-02 0.231636D+00 0.398792D+00 -0.322367D+00 -0.204665D-01
29 -0.342602D-01 0.210525D-01 0.180994D-01 -0.420154D-01 0.780270D-01
30 0.105385D+00 -0.424620D-01 -0.527525D-01 0.161452D+00 -0.360279D+00
31 -0.340915D+00 0.336341D+00 0.140359D+00 -0.382385D+00 -0.156561D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.197032D+00 -0.508843D+00 -0.351138D+00 -0.337342D+00 -0.366861D+00
34 0.128794D-01 -0.458117D-01 -0.507116D-02 -0.294288D-02 0.108440D+00
35 -0.235292D-01 0.145642D+00 0.316579D-02 0.283750D-01 -0.450088D+00
36 -0.424070D+00 0.639611D+00 0.310398D+00 0.817989D-01 -0.302190D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.968531D-01 0.154984D+00 0.153747D+00 0.555343D+00 0.465930D+00
39 0.109003D-01 -0.974220D-01 0.290380D-01 0.438977D+00 0.627142D+00
40 -0.258831D+00 0.485876D+00 0.347139D+00 0.122591D+00 0.431219D+00
41 0.364784D+00 -0.576894D+00 -0.280921D+00 -0.339934D+00 0.190440D+00
42 -0.342602D-01 -0.210525D-01 0.180994D-01 -0.420154D-01 -0.780270D-01
43 0.105385D+00 0.424620D-01 -0.527525D-01 0.161452D+00 0.360279D+00
44 0.340915D+00 0.336341D+00 -0.140359D+00 0.382385D+00 -0.156561D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.197032D+00 -0.508843D+00 0.351138D+00 0.337342D+00 -0.366861D+00
47 -0.258831D+00 -0.485876D+00 0.347139D+00 0.122591D+00 -0.431219D+00
48 0.128794D-01 0.458117D-01 -0.507116D-02 -0.294288D-02 -0.108440D+00
49 -0.235292D-01 -0.145642D+00 0.316579D-02 0.283750D-01 0.450088D+00
50 0.424070D+00 0.639611D+00 -0.310398D+00 -0.817989D-01 -0.302190D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.968531D-01 0.154984D+00 -0.153747D+00 -0.555343D+00 0.465930D+00
53 0.109003D-01 0.974220D-01 0.290380D-01 0.438977D+00 -0.627142D+00
54 0.364784D+00 0.576894D+00 -0.280921D+00 -0.339934D+00 -0.190440D+00
55 -0.454964D-02 0.235043D-01 -0.117267D-01 0.168435D-01 0.116590D-01
56 0.173750D-01 -0.970132D-01 0.305650D-01 -0.671525D-01 -0.433017D-01
57 0.243342D+00 -0.492597D-01 -0.300436D+00 0.161091D+00 0.272748D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.594937D+00 0.775788D-01 -0.526855D+00 -0.161885D-01 0.132924D+00
60 -0.512281D+00 0.138859D+00 -0.456226D+00 0.189991D-01 0.144291D+00
51 52 53 54 55
1 -0.101660D-01 -0.195374D-01 0.296622D-02 0.730492D-01 -0.125209D+00
2 0.409362D-01 0.391421D-01 -0.789189D-03 -0.361953D+00 0.615997D+00
3 -0.376335D+00 -0.465016D+00 0.407424D-01 0.305583D+00 0.267250D-01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.444688D+00 -0.249212D+00 0.486902D+00 -0.479487D+00 -0.406461D+00
6 -0.313232D-02 0.624496D-01 0.175646D-01 -0.721931D-01 -0.110962D+00
7 0.194029D-01 -0.240923D+00 -0.856720D-01 0.354732D+00 0.570795D+00
8 0.142193D+00 0.426464D+00 0.199455D+00 -0.332077D+00 0.277939D-01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.485291D+00 -0.339747D+00 0.389724D+00 -0.485459D+00 0.320398D+00
11 -0.276235D-01 -0.288325D-01 0.476284D-01 -0.146538D+00 -0.610026D-02
12 0.115440D+00 0.933568D-01 -0.207559D+00 0.714209D+00 0.282557D-01
13 0.509861D+00 -0.146259D+00 0.321933D+00 -0.282402D-01 0.613544D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 -0.437709D-01 0.444736D+00 0.163212D-01 0.236567D+00 0.149632D-01
16 -0.101660D-01 0.195374D-01 0.296622D-02 -0.730492D-01 0.125209D+00
17 0.409362D-01 -0.391421D-01 -0.789189D-03 0.361953D+00 -0.615997D+00
18 0.376335D+00 -0.465016D+00 -0.407424D-01 0.305583D+00 0.267250D-01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.444688D+00 -0.249212D+00 -0.486902D+00 -0.479487D+00 -0.406461D+00
21 -0.313232D-02 -0.624496D-01 0.175646D-01 0.721931D-01 0.110962D+00
22 0.194029D-01 0.240923D+00 -0.856720D-01 -0.354732D+00 -0.570795D+00
23 -0.142193D+00 0.426464D+00 -0.199455D+00 -0.332077D+00 0.277939D-01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 -0.485291D+00 -0.339747D+00 -0.389724D+00 -0.485459D+00 0.320398D+00
26 -0.143504D+00 0.520965D+00 0.714779D-01 -0.185923D+00 -0.349556D+00
27 -0.216844D-01 -0.375902D+00 0.121345D+00 -0.468411D+00 -0.213415D-02
28 -0.143504D+00 -0.520965D+00 0.714779D-01 0.185923D+00 0.349556D+00
29 0.448572D-01 -0.686337D-01 -0.118745D+00 -0.838848D-02 -0.761852D-01
30 -0.218499D+00 0.294458D+00 0.531064D+00 0.455767D-01 0.354430D+00
31 -0.929551D-01 -0.363895D+00 -0.241418D+00 0.127133D+00 -0.379292D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.158579D+00 -0.122011D+00 0.322708D+00 0.183202D+00 0.453009D-01
34 0.100610D+00 -0.532464D-01 -0.921299D-01 0.398179D-01 -0.625458D-01
35 -0.406916D+00 0.245526D+00 0.427257D+00 -0.179106D+00 0.327593D+00
36 -0.432879D+00 0.872659D-01 0.159552D+00 -0.193246D-01 0.589828D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.121168D+00 0.214447D+00 -0.196046D+00 -0.109288D+00 0.183979D-01
39 0.393609D+00 0.691316D-01 -0.372592D+00 0.497612D-02 -0.177316D+00
40 -0.212543D-01 -0.841966D-01 -0.514534D+00 -0.975189D-01 -0.225556D+00
41 0.410089D+00 -0.269345D+00 -0.201772D+00 0.138547D+00 -0.170480D+00
42 0.448572D-01 0.686337D-01 -0.118745D+00 0.838848D-02 0.761852D-01
43 -0.218499D+00 -0.294458D+00 0.531064D+00 -0.455767D-01 -0.354430D+00
44 0.929551D-01 -0.363895D+00 0.241418D+00 0.127133D+00 -0.379292D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.158579D+00 -0.122011D+00 -0.322708D+00 0.183202D+00 0.453009D-01
47 -0.212543D-01 0.841966D-01 -0.514534D+00 0.975189D-01 0.225556D+00
48 0.100610D+00 0.532464D-01 -0.921299D-01 -0.398179D-01 0.625458D-01
49 -0.406916D+00 -0.245526D+00 0.427257D+00 0.179106D+00 -0.327593D+00
50 0.432879D+00 0.872659D-01 -0.159552D+00 -0.193246D-01 0.589828D-01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 -0.121168D+00 0.214447D+00 0.196046D+00 -0.109288D+00 0.183979D-01
53 0.393609D+00 -0.691316D-01 -0.372592D+00 -0.497612D-02 0.177316D+00
54 0.410089D+00 0.269345D+00 -0.201772D+00 -0.138547D+00 0.170480D+00
55 -0.276235D-01 0.288325D-01 0.476284D-01 0.146538D+00 0.610026D-02
56 0.115440D+00 -0.933568D-01 -0.207559D+00 -0.714209D+00 -0.282557D-01
57 -0.509861D+00 -0.146259D+00 -0.321933D+00 -0.282402D-01 0.613544D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.437709D-01 0.444736D+00 -0.163212D-01 0.236567D+00 0.149632D-01
60 -0.216844D-01 0.375902D+00 0.121345D+00 0.468411D+00 0.213415D-02
56 57 58 59 60
1 -0.186395D+00 0.798180D-01 0.925726D-02 0.690225D-01 0.155399D+00
2 0.926633D+00 -0.396923D+00 -0.330659D-01 -0.346182D+00 -0.845307D+00
3 0.126055D+00 -0.191487D+00 0.249951D+00 0.154429D+00 -0.274809D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.145727D+00 0.299955D+00 0.222823D-01 -0.758537D-01 -0.183191D+00
6 0.156054D+00 0.134493D+00 0.257082D-01 -0.578735D-01 -0.156936D+00
7 -0.778730D+00 -0.686470D+00 -0.139649D+00 0.316157D+00 0.868539D+00
8 0.434526D-02 -0.271809D+00 -0.148074D+00 -0.757662D-02 0.304424D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.228922D+00 -0.248806D+00 -0.545039D-01 -0.744102D-01 -0.160097D+00
11 0.364845D-01 -0.204681D+00 -0.454383D-01 0.101993D-01 0.154100D+00
12 -0.186577D+00 0.104321D+01 0.263605D+00 -0.630314D-01 -0.850446D+00
13 -0.430898D+00 -0.102318D+00 -0.539151D-01 0.107843D+00 0.108837D-01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.155547D-01 -0.154814D+00 -0.911111D-01 0.384110D-01 0.343816D+00
16 -0.186395D+00 0.798180D-01 -0.925726D-02 0.690225D-01 -0.155399D+00
17 0.926633D+00 -0.396923D+00 0.330659D-01 -0.346182D+00 0.845307D+00
18 -0.126055D+00 0.191487D+00 0.249951D+00 -0.154429D+00 -0.274809D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.145727D+00 -0.299955D+00 0.222823D-01 0.758537D-01 -0.183191D+00
21 0.156054D+00 0.134493D+00 -0.257082D-01 -0.578735D-01 0.156936D+00
22 -0.778730D+00 -0.686470D+00 0.139649D+00 0.316157D+00 -0.868539D+00
23 -0.434526D-02 0.271809D+00 -0.148074D+00 0.757662D-02 0.304424D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 -0.228922D+00 0.248806D+00 -0.545039D-01 0.744102D-01 -0.160097D+00
26 0.247845D+00 0.215244D+00 -0.123471D-01 -0.110694D+00 -0.137292D+00
27 0.628953D-01 -0.322019D+00 -0.632562D-01 0.204570D-01 0.125155D+00
28 0.247845D+00 0.215244D+00 0.123471D-01 -0.110694D+00 0.137292D+00
29 -0.908621D-02 -0.471691D-01 0.167852D+00 -0.170364D+00 0.484621D-01
30 0.747613D-01 0.236027D+00 -0.930605D+00 0.938038D+00 -0.248255D+00
31 0.364902D+00 -0.112921D+00 -0.450026D+00 0.407385D+00 0.206317D-02
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.814458D-01 0.295566D-01 0.154486D+00 -0.181938D+00 0.774841D-01
34 0.685322D-01 0.626777D-02 -0.168028D+00 0.163410D+00 -0.297936D-01
35 -0.362845D+00 -0.147268D-01 0.934179D+00 -0.912598D+00 0.167351D+00
36 0.107124D+00 0.542146D-01 -0.430855D+00 0.421942D+00 -0.827052D-01
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.138852D+00 -0.103530D-01 0.171415D+00 -0.151217D+00 0.241199D-02
39 0.335597D-01 -0.330083D-01 -0.196237D+00 0.207820D+00 -0.593642D-01
40 -0.347922D-01 -0.982554D-01 0.222617D+00 -0.213834D+00 0.430866D-01
41 0.143876D+00 -0.110571D-01 -0.213403D+00 0.201336D+00 -0.259636D-01
42 -0.908621D-02 -0.471691D-01 -0.167852D+00 -0.170364D+00 -0.484621D-01
43 0.747613D-01 0.236027D+00 0.930605D+00 0.938038D+00 0.248255D+00
44 -0.364902D+00 0.112921D+00 -0.450026D+00 -0.407385D+00 0.206317D-02
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 -0.814458D-01 -0.295566D-01 0.154486D+00 0.181938D+00 0.774841D-01
47 -0.347922D-01 -0.982554D-01 -0.222617D+00 -0.213834D+00 -0.430866D-01
48 0.685322D-01 0.626777D-02 0.168028D+00 0.163410D+00 0.297936D-01
49 -0.362845D+00 -0.147268D-01 -0.934179D+00 -0.912598D+00 -0.167351D+00
50 -0.107124D+00 -0.542146D-01 -0.430855D+00 -0.421942D+00 -0.827052D-01
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.138852D+00 0.103530D-01 0.171415D+00 0.151217D+00 0.241199D-02
53 0.335597D-01 -0.330083D-01 0.196237D+00 0.207820D+00 0.593642D-01
54 0.143876D+00 -0.110571D-01 0.213403D+00 0.201336D+00 0.259636D-01
55 0.364845D-01 -0.204681D+00 0.454383D-01 0.101993D-01 -0.154100D+00
56 -0.186577D+00 0.104321D+01 -0.263605D+00 -0.630314D-01 0.850446D+00
57 0.430898D+00 0.102318D+00 -0.539151D-01 -0.107843D+00 0.108837D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 -0.155547D-01 0.154814D+00 -0.911111D-01 -0.384110D-01 0.343816D+00
60 0.628953D-01 -0.322019D+00 0.632562D-01 0.204570D-01 -0.125155D+00
NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 60
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
SetAtRh: ITypeU= 24 NETotI= 0 ICharg=*** NETot= 0.
StAtR1: I= 1 I1= 1 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 2 I1= 2 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 3 I1= 3 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 4 I1= 4 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 5 I1= 5 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 6 I1= 6 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 7 I1= 7 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 8 I1= 8 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 9 I1= 9 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 10 I1= 10 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 11 I1= 11 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 12 I1= 12 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 13 I1= 13 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 14 I1= 14 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 15 I1= 15 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 16 I1= 16 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 17 I1= 17 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 18 I1= 18 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 19 I1= 19 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 20 I1= 20 IA= 1 C= 1.0 OKShel=T
S
1
I= 1 IA= 6 I1= 1 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 2 IA= 6 I1= 2 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 3 IA= 6 I1= 3 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 4 IA= 6 I1= 4 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 5 IA= 6 I1= 5 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 6 IA= 1 I1= 6 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 7 IA= 1 I1= 7 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 8 IA= 1 I1= 8 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 9 IA= 6 I1= 9 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 10 IA= 6 I1= 10 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 11 IA= 1 I1= 11 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 12 IA= 1 I1= 12 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 13 IA= 1 I1= 13 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 14 IA= 6 I1= 14 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 15 IA= 1 I1= 15 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 16 IA= 6 I1= 16 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 17 IA= 1 I1= 17 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 18 IA= 1 I1= 18 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 19 IA= 6 I1= 19 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 20 IA= 1 I1= 20 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
IGWInf( 1) = 32 (NGWInf)
IGWInf( 2) = 20 (NAtomA)
IGWInf( 3) = 0 (IRadAn)
IGWInf( 4) = -1 (IRanWt)
IGWInf( 5) = 0 (IRanGd)
IGWInf( 6) = 2 (IRType)
IGWInf( 7) = 0 (NRdTot)
IGWInf( 8) = 0 (NGWTot)
IGWInf( 9) = 160388 (LGWBtD)
IGWInf(10) = 0 (NAtBtD)
IGWInf(11) = 0 (NIRBtD)
IGWInf(12) = 0 (NRRBtD)
IGWInf(13) = 1 (NClRep)
IGWInf(14) = 0 (ICntr3)
IGWInf(15) = 0 (IPFlag)
IGWInf(16) = 0 (IGet)
IGWInf(17) = 0
IGWInf(18) = 59
IGWInf(19) = 59
IGWInf(20) = 59
IGWInf(21) = 59
IGWInf(22) = 59
IGWInf(23) = 20
IGWInf(24) = 20
IGWInf(25) = 0
IGWInf(26) = 0
IGWInf(27) = 0
IGWInf(28) = 0
IGWInf(29) = 0
IGWInf(30) = 0
IGWInf(31) = 0
IGWInf(32) = 0
IAtBtD:
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
Leave Link 302 at Mon Sep 1 17:11:32 2014, MaxMem= 131072000 cpu: 0.5
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe)
DipDrv will not compute anything.
Fermi contact integrals:
1 2 3 4 5
1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02
3 0.000000D+00 0.000000D+00 0.161841D-02 0.570793D-03 0.321923D-02
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.000000D+00 0.565398D-01 0.287775D-02 0.342452D-03 0.732185D-04
6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00
7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03
8 0.000000D+00 0.000000D+00 0.508217D-01 0.321923D-02 0.734892D-03
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 -0.565398D-01 0.000000D+00 0.303644D-01 0.732185D-04 -0.407476D-03
11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00
12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02
13 -0.161841D-02 -0.508217D-01 0.000000D+00 0.498628D-01 0.183461D-02
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 -0.287775D-02 -0.303644D-01 0.000000D+00 -0.262777D-01 -0.303873D-02
16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01
18 -0.570793D-03 -0.321923D-02 -0.498628D-01 0.000000D+00 0.000000D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.342452D-03 -0.732185D-04 0.262777D-01 0.000000D+00 -0.565398D-01
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01
22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00
23 -0.321923D-02 -0.734892D-03 -0.183461D-02 0.000000D+00 0.000000D+00
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 -0.732185D-04 0.407476D-03 0.303873D-02 0.565398D-01 0.000000D+00
26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05
27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04
28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03
31 0.000000D+00 -0.563123D-05 -0.263601D-02 -0.394603D-01 -0.108768D-02
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.000000D+00 -0.132166D-05 -0.160792D-03 -0.256642D-01 -0.193866D-02
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04
36 0.000000D+00 0.000000D+00 -0.691042D-05 -0.242257D-02 -0.221968D-03
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 -0.335754D-03 -0.156158D-03
39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03
40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04
41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05
44 0.394603D-01 0.108768D-02 0.315575D-05 0.000000D+00 0.563123D-05
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.256642D-01 0.193866D-02 0.379443D-05 0.000000D+00 0.132166D-05
47 0.457749D-02 0.517079D-04 0.000000D+00 0.000000D+00 0.406743D-05
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.965191D-03 0.884461D-04 0.000000D+00 0.000000D+00 0.000000D+00
50 0.242257D-02 0.221968D-03 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.335754D-03 0.156158D-03 0.000000D+00 0.000000D+00 0.000000D+00
53 0.640147D-03 0.653094D-03 0.201335D-05 0.000000D+00 0.000000D+00
54 0.458639D-04 0.232364D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.339467D-01 0.146098D-02 0.314525D-03 0.134744D-02 0.356843D-01
57 -0.498628D-01 -0.183461D-02 -0.171634D-04 0.161841D-02 0.508217D-01
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.262777D-01 0.303873D-02 0.879668D-03 0.287775D-02 0.303644D-01
60 0.477703D-02 0.689322D-04 0.856840D-05 0.645491D-04 0.492448D-02
6 7 8 9 10
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.365540D-02 0.129396D-04 0.127516D-04 0.000000D+00 0.000000D+00
3 -0.348124D-02 0.152340D-04 0.434411D-04 0.000000D+00 0.000000D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.718325D-02 0.418076D-04 -0.621932D-05 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.733850D-01 0.388566D-02 0.000000D+00 0.151842D-05 0.000000D+00
8 -0.110222D+00 0.458463D-02 0.290106D-05 0.563123D-05 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.630343D-01 0.706094D-02 -0.162265D-05 0.132166D-05 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.393366D-02 0.732092D-01 0.137867D-04 0.105097D-02 0.183543D-05
13 -0.848156D-02 -0.271451D-02 0.304121D-04 0.263601D-02 0.691042D-05
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 -0.685416D-03 0.126612D+00 -0.361614D-04 0.160792D-03 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.127516D-04 0.373366D-02 0.365540D-02 0.281283D-01 0.965191D-03
18 -0.434411D-04 -0.478446D-02 0.348124D-02 0.394603D-01 0.242257D-02
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 0.621932D-05 0.657456D-02 -0.718325D-02 0.256642D-01 0.335754D-03
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.141086D-04 0.733850D-01 0.868373D-03 0.884461D-04
23 -0.290106D-05 -0.180430D-04 0.110222D+00 0.108768D-02 0.221968D-03
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.162265D-05 0.447962D-04 -0.630343D-01 0.193866D-02 0.156158D-03
26 0.628247D+00 0.202317D-02 0.000000D+00 0.000000D+00 0.000000D+00
27 0.202317D-02 0.628247D+00 0.000000D+00 0.100372D-02 0.418796D-05
28 0.000000D+00 0.000000D+00 0.628247D+00 0.741214D-03 0.756512D-03
29 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
30 0.000000D+00 0.479467D-03 0.321682D-03 0.215555D+00 0.410850D-01
31 0.000000D+00 -0.121371D-02 -0.971176D-04 0.000000D+00 0.639566D-01
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.000000D+00 0.452057D-03 -0.892967D-03 0.000000D+00 -0.237438D-01
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01
35 0.000000D+00 0.000000D+00 0.330450D-03 0.410850D-01 0.215555D+00
36 0.000000D+00 -0.133843D-05 -0.515213D-03 -0.639566D-01 0.000000D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 -0.763072D-03 0.237438D-01 0.000000D+00
39 0.000000D+00 0.000000D+00 0.470273D-02 0.522728D-02 0.588881D-01
40 0.000000D+00 0.276701D-02 0.984638D-05 0.582581D-01 0.571394D-02
41 0.000000D+00 0.000000D+00 0.108480D-04 0.542436D-02 0.588540D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.321682D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 0.971176D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.892967D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.984638D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.330450D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.515213D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.763072D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.470273D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.108480D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.137867D-04 0.000000D+00 0.393366D-02 0.128636D-05 0.000000D+00
57 -0.304121D-04 0.000000D+00 0.848156D-02 0.315575D-05 0.000000D+00
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.361614D-04 0.352892D-05 0.685416D-03 0.379443D-05 0.000000D+00
60 0.000000D+00 0.000000D+00 0.202317D-02 0.000000D+00 0.000000D+00
11 12 13 14 15
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.000000D+00 0.000000D+00 0.000000D+00 0.281283D-01 0.353022D-02
3 0.000000D+00 0.000000D+00 0.000000D+00 -0.394603D-01 -0.384837D-02
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 -0.256642D-01 -0.671930D-02
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.868373D-03 0.966281D-05
8 0.000000D+00 0.120495D-05 0.000000D+00 -0.108768D-02 -0.105148D-04
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 -0.193866D-02 -0.320585D-04
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.594947D-03 0.000000D+00 0.128636D-05 0.000000D+00
13 0.000000D+00 0.139435D-02 0.000000D+00 -0.315575D-05 0.000000D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.736805D-03 0.000000D+00 -0.379443D-05 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.265227D-03 0.353022D-02 0.825155D-05 0.000000D+00 0.000000D+00
18 0.727304D-03 0.384837D-02 0.277799D-04 0.000000D+00 0.000000D+00
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 -0.191105D-03 0.671930D-02 0.847576D-05 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.272311D-03 0.966281D-05 0.000000D+00 0.151842D-05 0.000000D+00
23 0.746731D-03 0.105148D-04 0.000000D+00 -0.563123D-05 -0.120495D-05
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.189862D-03 0.320585D-04 0.000000D+00 -0.132166D-05 0.000000D+00
26 0.000000D+00 0.000000D+00 0.000000D+00 0.741214D-03 0.984638D-05
27 0.000000D+00 0.276701D-02 0.000000D+00 0.000000D+00 0.000000D+00
28 0.470273D-02 0.984638D-05 0.108480D-04 0.000000D+00 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.420215D-02 0.729161D-01 0.441117D-02 0.000000D+00 0.000000D+00
31 0.627617D-02 -0.188661D-01 0.935254D-02 0.000000D+00 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 -0.646719D-02 0.124668D+00 0.940541D-03 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.736604D-01 0.472243D-02 0.736201D-01 0.000000D+00 0.000000D+00
36 0.271158D-01 -0.673466D-02 0.998507D-01 0.000000D+00 0.000000D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 -0.124577D+00 0.735384D-02 0.791528D-01 0.000000D+00 0.000000D+00
39 0.628247D+00 0.248155D-03 0.104761D-01 0.000000D+00 0.000000D+00
40 0.248155D-03 0.628247D+00 0.226539D-02 0.000000D+00 0.000000D+00
41 0.104761D-01 0.226539D-02 0.628247D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.215555D+00 0.729161D-01
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.188661D-01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.124668D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.582581D-01 0.628247D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.410850D-01 0.472243D-02
50 0.000000D+00 0.000000D+00 0.000000D+00 0.639566D-01 0.673466D-02
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 -0.237438D-01 -0.735384D-02
53 0.000000D+00 0.000000D+00 0.000000D+00 0.522728D-02 0.248155D-03
54 0.000000D+00 0.000000D+00 0.000000D+00 0.542436D-02 0.226539D-02
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.000000D+00 0.000000D+00 0.000000D+00 0.105097D-02 0.594947D-03
57 0.000000D+00 0.000000D+00 0.000000D+00 -0.263601D-02 -0.139435D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 -0.160792D-03 -0.736805D-03
60 0.000000D+00 0.000000D+00 0.000000D+00 0.100372D-02 0.276701D-02
16 17 18 19 20
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.965191D-03 0.265227D-03 0.825155D-05 0.339467D-01 0.373366D-02
3 -0.242257D-02 -0.727304D-03 -0.277799D-04 0.498628D-01 0.478446D-02
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 -0.335754D-03 0.191105D-03 -0.847576D-05 -0.262777D-01 -0.657456D-02
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.884461D-04 0.272311D-03 0.000000D+00 0.146098D-02 0.141086D-04
8 -0.221968D-03 -0.746731D-03 0.000000D+00 0.183461D-02 0.180430D-04
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 -0.156158D-03 -0.189862D-03 0.000000D+00 -0.303873D-02 -0.447962D-04
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.314525D-03 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.171634D-04 0.000000D+00
14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 -0.879668D-03 -0.352892D-05
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.000000D+00 0.000000D+00 0.000000D+00 0.134744D-02 0.129396D-04
18 0.000000D+00 0.000000D+00 0.000000D+00 -0.161841D-02 -0.152340D-04
19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 -0.287775D-02 -0.418076D-04
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.000000D+00 0.000000D+00 0.356843D-01 0.388566D-02
23 0.000000D+00 0.000000D+00 0.000000D+00 -0.508217D-01 -0.458463D-02
24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 -0.303644D-01 -0.706094D-02
26 0.756512D-03 0.470273D-02 0.108480D-04 0.677342D-04 0.000000D+00
27 0.000000D+00 0.000000D+00 0.000000D+00 0.856840D-05 0.000000D+00
28 0.000000D+00 0.000000D+00 0.000000D+00 0.497076D-02 0.202317D-02
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.000000D+00 0.000000D+00 0.128636D-05 0.000000D+00
31 0.000000D+00 0.000000D+00 0.000000D+00 -0.315575D-05 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 -0.379443D-05 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00
40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03
44 -0.639566D-01 -0.627617D-02 -0.935254D-02 0.263601D-02 0.121371D-02
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.237438D-01 0.646719D-02 -0.940541D-03 0.160792D-03 -0.452057D-03
47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02
48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.215555D+00 0.736604D-01 0.736201D-01 0.183543D-05 0.000000D+00
50 0.000000D+00 -0.271158D-01 -0.998507D-01 0.691042D-05 0.133843D-05
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.124577D+00 -0.791528D-01 0.000000D+00 0.000000D+00
53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00
54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01
57 -0.691042D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.271451D-02
58 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.126612D+00
60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00
Leave Link 303 at Mon Sep 1 17:11:32 2014, MaxMem= 131072000 cpu: 0.1
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe)
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -381.927107691878
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Leave Link 401 at Mon Sep 1 17:11:33 2014, MaxMem= 131072000 cpu: 0.9
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 and R2 ints in memory in canonical form, NReq=4263162.
IVT= 30110 IEndB= 30110 NGot= 131072000 MDV= 127691161
LenX= 127691161 LenY= 127687120
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.054302075389
DIIS: error= 1.39D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.054302075389 IErMin= 1 ErrMin= 1.39D-02
ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-02 BMatP= 8.55D-02
IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.194 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
GapD= 0.081 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=6.08D-03 MaxDP=8.42D-02 OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -382.063291220072 Delta-E= -0.008989144683 Rises=F Damp=T
DIIS: error= 8.47D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.063291220072 IErMin= 2 ErrMin= 8.47D-03
ErrMax= 8.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-02 BMatP= 8.55D-02
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.47D-02
Coeff-Com: -0.979D+00 0.198D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.896D+00 0.190D+01
Gap= 0.199 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=2.28D-03 MaxDP=3.20D-02 DE=-8.99D-03 OVMax= 0.00D+00
Cycle 3 Pass 0 IDiag 1:
E= -382.078738431587 Delta-E= -0.015447211515 Rises=F Damp=F
DIIS: error= 7.73D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.078738431587 IErMin= 3 ErrMin= 7.73D-03
ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 2.80D-02
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02
Coeff-Com: -0.553D+00 0.947D+00 0.606D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.510D+00 0.874D+00 0.636D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=1.27D-03 MaxDP=2.99D-02 DE=-1.54D-02 OVMax= 0.00D+00
Cycle 4 Pass 0 IDiag 1:
E= -382.080795890394 Delta-E= -0.002057458807 Rises=F Damp=F
DIIS: error= 3.78D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.080795890394 IErMin= 4 ErrMin= 3.78D-03
ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 6.07D-03
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02
Coeff-Com: -0.108D+00 0.169D+00 0.315D+00 0.624D+00
Coeff-En: 0.000D+00 0.000D+00 0.815D-01 0.918D+00
Coeff: -0.104D+00 0.163D+00 0.306D+00 0.635D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.086 Goal= None Shift= 0.000
RMSDP=4.94D-04 MaxDP=1.66D-02 DE=-2.06D-03 OVMax= 0.00D+00
Cycle 5 Pass 0 IDiag 1:
E= -382.081231641002 Delta-E= -0.000435750608 Rises=F Damp=F
DIIS: error= 1.51D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.081231641002 IErMin= 5 ErrMin= 1.51D-03
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.03D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
Coeff-Com: 0.208D-01-0.430D-01 0.662D-01 0.328D+00 0.628D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.205D-01-0.424D-01 0.652D-01 0.323D+00 0.634D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=2.01D-04 MaxDP=5.72D-03 DE=-4.36D-04 OVMax= 0.00D+00
Cycle 6 Pass 0 IDiag 1:
E= -382.081329659111 Delta-E= -0.000098018108 Rises=F Damp=F
DIIS: error= 6.13D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.081329659111 IErMin= 6 ErrMin= 6.13D-04
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 1.60D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
Coeff-Com: 0.241D-01-0.359D-01-0.123D+00-0.266D+00-0.200D+00 0.160D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.239D-01-0.357D-01-0.122D+00-0.264D+00-0.199D+00 0.160D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.92D-04 MaxDP=8.06D-03 DE=-9.80D-05 OVMax= 0.00D+00
Cycle 7 Pass 0 IDiag 1:
E= -382.081385060991 Delta-E= -0.000055401880 Rises=F Damp=F
DIIS: error= 2.87D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.081385060991 IErMin= 7 ErrMin= 2.87D-04
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 2.36D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
Coeff-Com: 0.993D-02-0.119D-01-0.943D-01-0.244D+00-0.293D+00 0.106D+01
Coeff-Com: 0.577D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.990D-02-0.119D-01-0.940D-01-0.244D+00-0.292D+00 0.105D+01
Coeff: 0.578D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=9.79D-05 MaxDP=2.54D-03 DE=-5.54D-05 OVMax= 0.00D+00
Cycle 8 Pass 0 IDiag 1:
E= -382.081393850498 Delta-E= -0.000008789507 Rises=F Damp=F
DIIS: error= 5.18D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -382.081393850498 IErMin= 8 ErrMin= 5.18D-05
ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 1.51D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-02 0.227D-02 0.697D-03-0.848D-03-0.245D-01 0.117D-02
Coeff-Com: 0.424D-01 0.980D+00
Coeff: -0.126D-02 0.227D-02 0.697D-03-0.848D-03-0.245D-01 0.117D-02
Coeff: 0.424D-01 0.980D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.69D-05 MaxDP=3.09D-04 DE=-8.79D-06 OVMax= 0.00D+00
Cycle 9 Pass 0 IDiag 1:
E= -382.081394071302 Delta-E= -0.000000220804 Rises=F Damp=F
DIIS: error= 4.26D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -382.081394071302 IErMin= 9 ErrMin= 4.26D-05
ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 3.58D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.282D-02 0.378D-02 0.219D-01 0.552D-01 0.503D-01-0.236D+00
Coeff-Com: -0.116D+00 0.608D+00 0.616D+00
Coeff: -0.282D-02 0.378D-02 0.219D-01 0.552D-01 0.503D-01-0.236D+00
Coeff: -0.116D+00 0.608D+00 0.616D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.47D-06 MaxDP=1.51D-04 DE=-2.21D-07 OVMax= 0.00D+00
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 10 Pass 1 IDiag 1:
E= -382.081395187871 Delta-E= -0.000001116569 Rises=F Damp=F
DIIS: error= 9.08D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.081395187871 IErMin= 1 ErrMin= 9.08D-06
ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.86D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.47D-06 MaxDP=1.51D-04 DE=-1.12D-06 OVMax= 0.00D+00
Cycle 11 Pass 1 IDiag 1:
E= -382.081395195181 Delta-E= -0.000000007310 Rises=F Damp=F
DIIS: error= 1.40D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.081395195181 IErMin= 1 ErrMin= 9.08D-06
ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.86D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.458D+00 0.542D+00
Coeff: 0.458D+00 0.542D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.13D-06 MaxDP=3.52D-05 DE=-7.31D-09 OVMax= 0.00D+00
Cycle 12 Pass 1 IDiag 1:
E= -382.081395201103 Delta-E= -0.000000005922 Rises=F Damp=F
DIIS: error= 4.64D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.081395201103 IErMin= 3 ErrMin= 4.64D-06
ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.695D-01 0.261D+00 0.809D+00
Coeff: -0.695D-01 0.261D+00 0.809D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.26D-06 MaxDP=2.51D-05 DE=-5.92D-09 OVMax= 0.00D+00
Cycle 13 Pass 1 IDiag 1:
E= -382.081395203074 Delta-E= -0.000000001971 Rises=F Damp=F
DIIS: error= 2.47D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.081395203074 IErMin= 4 ErrMin= 2.47D-06
ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 2.82D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.107D+00 0.742D-01 0.441D+00 0.592D+00
Coeff: -0.107D+00 0.742D-01 0.441D+00 0.592D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=5.77D-07 MaxDP=1.01D-05 DE=-1.97D-09 OVMax= 0.00D+00
Cycle 14 Pass 1 IDiag 1:
E= -382.081395203637 Delta-E= -0.000000000563 Rises=F Damp=F
DIIS: error= 1.17D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.081395203637 IErMin= 5 ErrMin= 1.17D-06
ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 7.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.138D-02-0.118D+00-0.275D+00 0.102D+00 0.129D+01
Coeff: 0.138D-02-0.118D+00-0.275D+00 0.102D+00 0.129D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.74D-07 MaxDP=1.75D-05 DE=-5.63D-10 OVMax= 0.00D+00
Cycle 15 Pass 1 IDiag 1:
E= -382.081395204030 Delta-E= -0.000000000393 Rises=F Damp=F
DIIS: error= 5.62D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.081395204030 IErMin= 6 ErrMin= 5.62D-07
ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-11 BMatP= 1.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.152D-01-0.571D-01-0.141D+00-0.763D-01 0.442D+00 0.818D+00
Coeff: 0.152D-01-0.571D-01-0.141D+00-0.763D-01 0.442D+00 0.818D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.84D-07 MaxDP=6.05D-06 DE=-3.93D-10 OVMax= 0.00D+00
Cycle 16 Pass 1 IDiag 1:
E= -382.081395204087 Delta-E= -0.000000000057 Rises=F Damp=F
DIIS: error= 3.07D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.081395204087 IErMin= 7 ErrMin= 3.07D-07
ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.63D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.440D-02 0.173D-01 0.682D-01-0.698D-01-0.328D+00 0.312D+00
Coeff-Com: 0.996D+00
Coeff: 0.440D-02 0.173D-01 0.682D-01-0.698D-01-0.328D+00 0.312D+00
Coeff: 0.996D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.89D-07 MaxDP=3.85D-06 DE=-5.65D-11 OVMax= 0.00D+00
Cycle 17 Pass 1 IDiag 1:
E= -382.081395204105 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 8.80D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -382.081395204105 IErMin= 8 ErrMin= 8.80D-08
ErrMax= 8.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 1.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.268D-02 0.162D-01 0.613D-01 0.442D-02-0.208D+00-0.117D+00
Coeff-Com: 0.226D+00 0.102D+01
Coeff: -0.268D-02 0.162D-01 0.613D-01 0.442D-02-0.208D+00-0.117D+00
Coeff: 0.226D+00 0.102D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.08D-08 MaxDP=1.85D-06 DE=-1.82D-11 OVMax= 0.00D+00
Cycle 18 Pass 1 IDiag 1:
E= -382.081395204108 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 3.09D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -382.081395204108 IErMin= 9 ErrMin= 3.09D-08
ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-02 0.291D-02 0.128D-01 0.565D-02-0.408D-01-0.448D-01
Coeff-Com: -0.472D-02 0.277D+00 0.793D+00
Coeff: -0.109D-02 0.291D-02 0.128D-01 0.565D-02-0.408D-01-0.448D-01
Coeff: -0.472D-02 0.277D+00 0.793D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=2.32D-07 DE=-3.07D-12 OVMax= 0.00D+00
Cycle 19 Pass 1 IDiag 1:
E= -382.081395204109 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.50D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -382.081395204109 IErMin=10 ErrMin= 1.50D-08
ErrMax= 1.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 1.13D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.169D-04-0.905D-03-0.248D-02 0.223D-02 0.119D-01-0.407D-03
Coeff-Com: -0.356D-01-0.100D-01 0.316D+00 0.719D+00
Coeff: -0.169D-04-0.905D-03-0.248D-02 0.223D-02 0.119D-01-0.407D-03
Coeff: -0.356D-01-0.100D-01 0.316D+00 0.719D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=4.78D-09 MaxDP=1.30D-07 DE=-1.48D-12 OVMax= 0.00D+00
SCF Done: E(UB3LYP) = -382.081395204 A.U. after 19 cycles
NFock= 19 Conv=0.48D-08 -V/T= 2.0192
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7778 S= 0.5138
<L.S>= 0.000000000000E+00
KE= 3.748927210823D+02 PE=-1.761452613982D+03 EE= 5.585791685645D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7778, after 0.7504
Leave Link 502 at Mon Sep 1 17:12:08 2014, MaxMem= 131072000 cpu: 35.2
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -10.25357 -10.25352 -10.21929 -10.21926 -10.21792
Alpha occ. eigenvalues -- -10.21783 -10.21773 -10.21772 -10.21539 -10.21539
Alpha occ. eigenvalues -- -1.02076 -0.96193 -0.92166 -0.89904 -0.87687
Alpha occ. eigenvalues -- -0.78725 -0.75962 -0.72275 -0.70379 -0.65031
Alpha occ. eigenvalues -- -0.63512 -0.60374 -0.59603 -0.58792 -0.56838
Alpha occ. eigenvalues -- -0.55243 -0.53736 -0.53364 -0.50120 -0.49297
Alpha occ. eigenvalues -- -0.48269 -0.47367 -0.41797 -0.39420 -0.36976
Alpha virt. eigenvalues -- -0.17750 -0.11127 -0.09444 -0.02960 0.06021
Alpha virt. eigenvalues -- 0.13951 0.14907 0.17925 0.19661 0.21544
Alpha virt. eigenvalues -- 0.22103 0.23990 0.24156 0.26213 0.28528
Alpha virt. eigenvalues -- 0.32050 0.34376 0.37961 0.39897 0.42557
Alpha virt. eigenvalues -- 0.43815 0.47768 0.50599 0.56820 0.58203
Beta occ. eigenvalues -- -10.25059 -10.25054 -10.21899 -10.21895 -10.21858
Beta occ. eigenvalues -- -10.21858 -10.21770 -10.21759 -10.21092 -10.21092
Beta occ. eigenvalues -- -1.01471 -0.95449 -0.91379 -0.89740 -0.86467
Beta occ. eigenvalues -- -0.78194 -0.75556 -0.71884 -0.70067 -0.64811
Beta occ. eigenvalues -- -0.63305 -0.60100 -0.59324 -0.58502 -0.56766
Beta occ. eigenvalues -- -0.54949 -0.53541 -0.51737 -0.49958 -0.49147
Beta occ. eigenvalues -- -0.48111 -0.45085 -0.39102 -0.38882
Beta virt. eigenvalues -- -0.30053 -0.14705 -0.10316 -0.07372 -0.00823
Beta virt. eigenvalues -- 0.07639 0.14194 0.15096 0.18111 0.19812
Beta virt. eigenvalues -- 0.22106 0.22638 0.24293 0.24658 0.26928
Beta virt. eigenvalues -- 0.29046 0.32423 0.34723 0.38109 0.40111
Beta virt. eigenvalues -- 0.42990 0.44071 0.48146 0.51139 0.57192
Beta virt. eigenvalues -- 0.58519
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -10.25357 -10.25352 -10.21929 -10.21926 -10.21792
1 1 C 1S 0.70027 0.70029 0.00994 0.00594 -0.00534
2 2S 0.03128 0.03108 -0.00766 -0.00397 0.00440
3 2PX 0.00094 0.00071 -0.00111 0.00106 0.00399
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00043 0.00029 -0.00384 -0.00481 -0.00279
6 2 C 1S -0.00729 -0.00764 0.68021 0.67341 0.16690
7 2S -0.00711 -0.00649 0.03178 0.03145 0.00083
8 2PX -0.00022 0.00008 0.00199 0.00185 -0.00349
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.00443 0.00441 0.00001 0.00029 -0.00222
11 3 C 1S 0.00702 -0.00744 -0.16601 -0.19183 0.67969
12 2S 0.00712 -0.00653 -0.01394 -0.01468 0.02851
13 2PX 0.00382 -0.00396 0.00364 0.00364 0.00084
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.00228 0.00203 0.00260 0.00252 -0.00062
16 4 C 1S -0.70027 0.70029 -0.00994 0.00594 0.00534
17 2S -0.03128 0.03108 0.00766 -0.00397 -0.00440
18 2PX 0.00094 -0.00071 -0.00111 -0.00106 0.00399
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00043 -0.00029 -0.00384 0.00481 -0.00279
21 5 C 1S 0.00729 -0.00764 -0.68021 0.67341 -0.16690
22 2S 0.00711 -0.00649 -0.03178 0.03145 -0.00083
23 2PX -0.00022 -0.00008 0.00199 -0.00185 -0.00349
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ 0.00443 -0.00441 0.00001 -0.00029 -0.00222
26 6 H 1S 0.00022 0.00011 -0.00614 -0.00614 -0.00132
27 7 H 1S -0.00022 0.00011 0.00166 0.00178 -0.00601
28 8 H 1S -0.00022 0.00011 0.00614 -0.00614 0.00132
29 9 C 1S 0.00889 -0.00899 0.00209 -0.00463 -0.03300
30 2S 0.00588 -0.00594 -0.00015 -0.00013 -0.00133
31 2PX -0.00338 0.00341 0.00002 0.00009 -0.00009
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.00229 0.00231 0.00008 -0.00009 0.00001
34 10 C 1S -0.00004 0.00004 0.00294 -0.00213 0.00210
35 2S -0.00027 0.00027 0.00020 -0.00013 0.00040
36 2PX 0.00015 -0.00015 -0.00004 0.00001 -0.00018
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00015 -0.00015 -0.00007 0.00006 0.00007
39 11 H 1S 0.00014 -0.00013 -0.00019 0.00018 -0.00005
40 12 H 1S -0.00015 0.00016 0.00002 -0.00001 0.00025
41 13 H 1S 0.00002 -0.00002 0.00000 0.00000 -0.00002
42 14 C 1S -0.00889 -0.00899 -0.00209 -0.00463 0.03300
43 2S -0.00588 -0.00594 0.00015 -0.00013 0.00133
44 2PX -0.00338 -0.00341 0.00002 -0.00009 -0.00009
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.00229 -0.00231 0.00008 0.00009 0.00001
47 15 H 1S 0.00015 0.00016 -0.00002 -0.00001 -0.00025
48 16 C 1S 0.00004 0.00004 -0.00294 -0.00213 -0.00210
49 2S 0.00027 0.00027 -0.00020 -0.00013 -0.00040
50 2PX 0.00015 0.00015 -0.00004 -0.00001 -0.00018
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00015 0.00015 -0.00007 -0.00006 0.00007
53 17 H 1S -0.00014 -0.00013 0.00019 0.00018 0.00005
54 18 H 1S -0.00002 -0.00002 0.00000 0.00000 0.00002
55 19 C 1S -0.00702 -0.00744 0.16601 -0.19183 -0.67969
56 2S -0.00712 -0.00653 0.01394 -0.01468 -0.02851
57 2PX 0.00382 0.00396 0.00364 -0.00364 0.00084
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.00228 -0.00203 0.00260 -0.00252 -0.00062
60 20 H 1S 0.00022 0.00011 -0.00166 0.00178 0.00601
6 7 8 9 10
O O O O O
Eigenvalues -- -10.21783 -10.21773 -10.21772 -10.21539 -10.21539
1 1 C 1S 0.00699 -0.01020 0.01277 -0.00086 0.00091
2 2S -0.00532 0.00531 -0.00702 0.00025 -0.00027
3 2PX -0.00463 -0.00335 0.00222 -0.00020 0.00019
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00010 -0.00222 0.00218 -0.00015 0.00015
6 2 C 1S 0.18243 0.00621 0.06227 -0.00286 0.00382
7 2S 0.00208 -0.00021 0.00097 -0.00010 0.00007
8 2PX -0.00330 -0.00011 -0.00119 -0.00010 0.00006
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.00209 -0.00010 -0.00063 -0.00005 0.00003
11 3 C 1S 0.64251 0.03246 0.20254 0.00144 0.00415
12 2S 0.02659 0.00148 0.00836 0.00008 0.00007
13 2PX 0.00089 0.00005 0.00034 -0.00009 -0.00001
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.00019 -0.00001 0.00009 -0.00003 0.00002
16 4 C 1S 0.00699 0.01020 0.01277 0.00086 0.00091
17 2S -0.00532 -0.00531 -0.00702 -0.00025 -0.00027
18 2PX 0.00463 -0.00335 -0.00222 -0.00020 -0.00019
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.00010 -0.00222 -0.00218 -0.00015 -0.00015
21 5 C 1S 0.18243 -0.00621 0.06227 0.00286 0.00382
22 2S 0.00208 0.00021 0.00097 0.00010 0.00007
23 2PX 0.00330 -0.00011 0.00119 -0.00010 -0.00006
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ 0.00209 -0.00010 0.00063 -0.00005 -0.00003
26 6 H 1S -0.00157 0.00010 -0.00071 -0.00007 0.00006
27 7 H 1S -0.00581 -0.00030 -0.00186 -0.00002 -0.00005
28 8 H 1S -0.00157 -0.00010 -0.00071 0.00007 0.00006
29 9 C 1S -0.21148 0.69707 0.66501 0.06052 0.06062
30 2S -0.00933 0.03125 0.02984 -0.00470 -0.00469
31 2PX -0.00042 0.00156 0.00152 -0.00424 -0.00423
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.00021 -0.00062 -0.00058 0.00161 0.00161
34 10 C 1S 0.01331 -0.05962 -0.05847 0.69797 0.69793
35 2S 0.00272 -0.00990 -0.00953 0.03029 0.03028
36 2PX -0.00126 0.00443 0.00425 -0.00105 -0.00105
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00052 -0.00158 -0.00150 0.00041 0.00041
39 11 H 1S -0.00014 0.00066 0.00065 -0.00631 -0.00631
40 12 H 1S 0.00184 -0.00633 -0.00606 -0.00042 -0.00042
41 13 H 1S -0.00018 0.00068 0.00066 -0.00631 -0.00631
42 14 C 1S -0.21148 -0.69707 0.66501 -0.06052 0.06063
43 2S -0.00933 -0.03125 0.02984 0.00470 -0.00469
44 2PX 0.00042 0.00156 -0.00152 -0.00424 0.00424
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.00021 -0.00062 0.00058 0.00161 -0.00161
47 15 H 1S 0.00184 0.00633 -0.00606 0.00042 -0.00042
48 16 C 1S 0.01331 0.05962 -0.05847 -0.69795 0.69795
49 2S 0.00272 0.00990 -0.00953 -0.03029 0.03029
50 2PX 0.00126 0.00443 -0.00425 -0.00105 0.00105
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00052 -0.00158 0.00150 0.00041 -0.00041
53 17 H 1S -0.00014 -0.00066 0.00065 0.00631 -0.00631
54 18 H 1S -0.00018 -0.00068 0.00066 0.00631 -0.00631
55 19 C 1S 0.64251 -0.03246 0.20254 -0.00144 0.00415
56 2S 0.02659 -0.00148 0.00836 -0.00008 0.00007
57 2PX -0.00089 0.00005 -0.00034 -0.00009 0.00001
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.00019 -0.00001 -0.00009 -0.00003 -0.00002
60 20 H 1S -0.00581 0.00030 -0.00186 0.00002 -0.00005
11 12 13 14 15
O O O O O
Eigenvalues -- -1.02076 -0.96193 -0.92166 -0.89904 -0.87687
1 1 C 1S -0.11234 -0.11238 -0.00541 0.01701 -0.09540
2 2S 0.29055 0.30232 0.01769 -0.04721 0.26679
3 2PX 0.04179 -0.02316 -0.08993 -0.07554 0.05296
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.02494 -0.01014 -0.04592 0.11540 0.04953
6 2 C 1S -0.09617 -0.04675 0.03888 -0.11850 -0.07448
7 2S 0.24109 0.12186 -0.10120 0.32103 0.20394
8 2PX 0.04837 -0.02552 -0.04570 0.05495 -0.01500
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.03932 -0.06580 -0.01172 0.04953 -0.06795
11 3 C 1S -0.09571 0.04077 0.04386 -0.13449 0.03274
12 2S 0.23936 -0.10568 -0.11460 0.36378 -0.08937
13 2PX 0.01130 -0.07027 0.02475 -0.04388 -0.09632
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.06113 0.00788 0.03134 -0.02908 0.00527
16 4 C 1S -0.11234 0.11238 -0.00541 -0.01701 0.09540
17 2S 0.29055 -0.30232 0.01769 0.04721 -0.26679
18 2PX -0.04179 -0.02316 0.08993 -0.07554 0.05296
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.02494 -0.01014 0.04592 0.11540 0.04953
21 5 C 1S -0.09617 0.04675 0.03888 0.11850 0.07448
22 2S 0.24109 -0.12186 -0.10120 -0.32103 -0.20394
23 2PX -0.04837 -0.02552 0.04570 0.05495 -0.01500
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ 0.03932 -0.06580 0.01172 0.04953 -0.06795
26 6 H 1S 0.03847 0.02833 -0.01315 0.07892 0.04646
27 7 H 1S 0.03742 -0.02355 -0.01905 0.08709 -0.02122
28 8 H 1S 0.03847 -0.02833 -0.01315 -0.07892 -0.04646
29 9 C 1S -0.04651 0.10813 -0.11955 0.00207 -0.06164
30 2S 0.11800 -0.27895 0.31251 -0.00458 0.16239
31 2PX -0.02152 -0.00245 0.07446 -0.03046 0.13245
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.02437 0.04192 -0.03060 0.01427 0.00276
34 10 C 1S -0.02273 0.07618 -0.12011 0.01818 -0.11395
35 2S 0.05867 -0.20072 0.32244 -0.04875 0.31378
36 2PX -0.02341 0.06336 -0.07889 0.00851 -0.04648
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00369 -0.01496 0.02625 0.00250 0.02724
39 11 H 1S 0.01113 -0.03991 0.06681 -0.01472 0.06909
40 12 H 1S 0.02040 -0.05435 0.06577 0.00725 0.03792
41 13 H 1S 0.00800 -0.03386 0.06359 -0.00983 0.07447
42 14 C 1S -0.04651 -0.10813 -0.11955 -0.00207 0.06164
43 2S 0.11800 0.27895 0.31251 0.00458 -0.16239
44 2PX 0.02152 -0.00245 -0.07446 -0.03046 0.13245
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.02437 0.04192 0.03060 0.01427 0.00276
47 15 H 1S 0.02040 0.05435 0.06577 -0.00725 -0.03792
48 16 C 1S -0.02273 -0.07618 -0.12011 -0.01818 0.11395
49 2S 0.05867 0.20072 0.32244 0.04875 -0.31378
50 2PX 0.02341 0.06336 0.07889 0.00851 -0.04648
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00369 -0.01496 -0.02625 0.00250 0.02724
53 17 H 1S 0.01113 0.03991 0.06681 0.01472 -0.06909
54 18 H 1S 0.00800 0.03386 0.06359 0.00983 -0.07447
55 19 C 1S -0.09571 -0.04077 0.04386 0.13449 -0.03274
56 2S 0.23936 0.10568 -0.11460 -0.36378 0.08937
57 2PX -0.01130 -0.07027 -0.02475 -0.04388 -0.09632
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.06113 0.00788 -0.03134 -0.02908 0.00527
60 20 H 1S 0.03742 0.02355 -0.01905 -0.08709 0.02122
16 17 18 19 20
O O O O O
Eigenvalues -- -0.78725 -0.75962 -0.72275 -0.70379 -0.65031
1 1 C 1S 0.07528 0.05248 -0.00896 0.04939 0.03081
2 2S -0.22468 -0.15918 0.02544 -0.15064 -0.10404
3 2PX 0.02606 0.14328 0.12703 -0.15456 0.09857
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.15154 -0.16402 0.11816 -0.05039 0.09596
6 2 C 1S -0.08610 0.05757 -0.02988 -0.05318 -0.01501
7 2S 0.24733 -0.17142 0.09135 0.17161 0.04099
8 2PX 0.00991 0.13259 -0.05614 -0.10158 0.15633
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.06622 0.14849 -0.06960 0.17861 -0.03696
11 3 C 1S -0.00020 -0.11309 0.05004 -0.01541 0.01628
12 2S -0.00067 0.33454 -0.15357 0.05307 -0.06149
13 2PX -0.16976 0.01427 -0.00483 -0.14989 -0.07643
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.03477 0.06815 0.01215 0.14456 -0.17351
16 4 C 1S 0.07528 0.05248 0.00896 0.04939 0.03081
17 2S -0.22468 -0.15918 -0.02544 -0.15064 -0.10404
18 2PX -0.02606 -0.14328 0.12703 0.15456 -0.09857
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.15154 0.16402 0.11816 0.05039 -0.09596
21 5 C 1S -0.08610 0.05757 0.02988 -0.05318 -0.01501
22 2S 0.24733 -0.17142 -0.09135 0.17161 0.04099
23 2PX -0.00991 -0.13259 -0.05614 0.10158 -0.15633
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.06622 -0.14849 -0.06960 -0.17861 0.03696
26 6 H 1S 0.09573 -0.07688 0.04655 0.15510 -0.08857
27 7 H 1S -0.01514 0.14481 -0.04198 0.10130 -0.12240
28 8 H 1S 0.09573 -0.07688 -0.04655 0.15510 -0.08857
29 9 C 1S 0.04909 0.00490 -0.10001 -0.06014 -0.04898
30 2S -0.14807 -0.01641 0.30904 0.18573 0.15761
31 2PX 0.15602 0.05806 -0.09866 -0.03842 0.12905
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.01927 0.06990 0.07880 0.05028 0.16830
34 10 C 1S -0.08182 -0.03947 0.08506 0.05495 0.02448
35 2S 0.24038 0.12025 -0.26853 -0.17731 -0.09090
36 2PX 0.03414 0.03215 -0.12537 -0.09993 -0.09754
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ -0.01300 0.03125 0.07571 0.04004 0.20695
39 11 H 1S 0.08628 0.02161 -0.14692 -0.08800 -0.17777
40 12 H 1S -0.06581 0.02872 0.15291 0.10002 0.14557
41 13 H 1S 0.08017 0.05666 -0.11464 -0.08787 -0.00352
42 14 C 1S 0.04909 0.00490 0.10001 -0.06014 -0.04898
43 2S -0.14807 -0.01641 -0.30904 0.18573 0.15761
44 2PX -0.15602 -0.05806 -0.09866 0.03842 -0.12905
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.01927 -0.06990 0.07880 -0.05028 -0.16830
47 15 H 1S -0.06581 0.02872 -0.15291 0.10002 0.14557
48 16 C 1S -0.08182 -0.03947 -0.08506 0.05495 0.02448
49 2S 0.24038 0.12025 0.26853 -0.17731 -0.09090
50 2PX -0.03414 -0.03215 -0.12537 0.09993 0.09754
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.01300 -0.03125 0.07571 -0.04004 -0.20695
53 17 H 1S 0.08628 0.02161 0.14692 -0.08800 -0.17777
54 18 H 1S 0.08017 0.05666 0.11464 -0.08787 -0.00352
55 19 C 1S -0.00020 -0.11309 -0.05004 -0.01541 0.01628
56 2S -0.00067 0.33454 0.15357 0.05307 -0.06149
57 2PX 0.16976 -0.01427 -0.00483 0.14989 0.07643
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.03477 -0.06815 0.01215 -0.14456 0.17351
60 20 H 1S -0.01514 0.14481 0.04198 0.10130 -0.12240
21 22 23 24 25
O O O O O
Eigenvalues -- -0.63512 -0.60374 -0.59603 -0.58792 -0.56838
1 1 C 1S -0.01654 0.04833 0.05083 -0.01756 -0.00410
2 2S 0.05815 -0.16884 -0.17807 0.05991 0.01489
3 2PX -0.20128 0.00381 -0.09106 0.00194 0.13495
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.10736 0.20168 -0.18363 -0.01051 -0.05774
6 2 C 1S 0.03676 -0.04799 -0.01996 -0.02067 0.01667
7 2S -0.11993 0.16585 0.07461 0.07670 -0.05264
8 2PX -0.09197 -0.15674 -0.16527 -0.13203 -0.24962
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.15045 -0.08692 0.23929 -0.01443 0.11200
11 3 C 1S -0.01605 0.04762 0.02852 0.02476 0.02151
12 2S 0.05490 -0.16337 -0.10222 -0.08382 -0.06656
13 2PX 0.20822 0.15115 -0.02513 0.06227 -0.01488
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.05812 -0.13108 -0.14043 0.03206 0.35560
16 4 C 1S 0.01654 -0.04833 -0.05083 -0.01756 0.00410
17 2S -0.05815 0.16884 0.17807 0.05991 -0.01489
18 2PX -0.20128 0.00381 -0.09106 -0.00194 0.13495
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.10736 0.20168 -0.18363 0.01051 -0.05774
21 5 C 1S -0.03676 0.04799 0.01996 -0.02067 -0.01667
22 2S 0.11993 -0.16585 -0.07461 0.07670 0.05264
23 2PX -0.09197 -0.15674 -0.16527 0.13203 -0.24962
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.15045 -0.08692 0.23929 0.01443 0.11200
26 6 H 1S -0.03942 0.12944 0.23904 0.10293 0.18978
27 7 H 1S 0.06213 -0.16844 -0.14607 -0.00861 0.24886
28 8 H 1S 0.03942 -0.12944 -0.23904 0.10293 -0.18978
29 9 C 1S 0.01204 0.01230 0.00557 0.02201 0.00359
30 2S -0.03524 -0.03286 -0.01924 -0.06192 -0.00813
31 2PX 0.01051 -0.20028 0.09280 -0.15405 -0.08926
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.23242 -0.07360 0.03773 0.22562 -0.01423
34 10 C 1S -0.01425 -0.01459 -0.00526 -0.00277 -0.00330
35 2S 0.05280 0.06317 0.01315 0.02467 0.01721
36 2PX 0.15450 0.13757 0.01948 0.32563 0.07333
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.14887 -0.17131 0.18941 0.12996 -0.06674
39 11 H 1S -0.05079 0.14950 -0.13875 -0.02055 0.05419
40 12 H 1S 0.13695 -0.05242 -0.00334 0.15111 0.00844
41 13 H 1S 0.15063 0.02513 0.09669 0.24570 0.01909
42 14 C 1S -0.01204 -0.01230 -0.00557 0.02201 -0.00359
43 2S 0.03524 0.03286 0.01924 -0.06192 0.00813
44 2PX 0.01051 -0.20028 0.09280 0.15405 -0.08926
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.23242 -0.07360 0.03773 -0.22562 -0.01423
47 15 H 1S -0.13695 0.05242 0.00334 0.15111 -0.00844
48 16 C 1S 0.01425 0.01459 0.00526 -0.00277 0.00330
49 2S -0.05280 -0.06317 -0.01315 0.02467 -0.01721
50 2PX 0.15450 0.13757 0.01948 -0.32563 0.07333
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.14887 -0.17131 0.18941 -0.12996 -0.06674
53 17 H 1S 0.05079 -0.14950 0.13875 -0.02055 -0.05419
54 18 H 1S -0.15063 -0.02513 -0.09669 0.24570 -0.01909
55 19 C 1S 0.01605 -0.04762 -0.02852 0.02476 -0.02151
56 2S -0.05490 0.16337 0.10222 -0.08382 0.06656
57 2PX 0.20822 0.15115 -0.02513 -0.06227 -0.01488
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.05812 -0.13108 -0.14043 -0.03206 0.35560
60 20 H 1S -0.06213 0.16844 0.14607 -0.00861 -0.24886
26 27 28 29 30
O O O O O
Eigenvalues -- -0.55243 -0.53736 -0.53364 -0.50120 -0.49297
1 1 C 1S 0.00534 -0.02337 0.00000 0.01436 0.00526
2 2S -0.01981 0.08557 0.00000 -0.06005 -0.02728
3 2PX 0.20042 0.00037 0.00000 0.17325 0.29722
4 2PY 0.00000 0.00000 0.36198 0.00000 0.00000
5 2PZ -0.06619 0.10029 0.00000 0.15802 -0.07542
6 2 C 1S -0.00868 0.00910 0.00000 -0.01024 0.00349
7 2S 0.02479 -0.03052 0.00000 0.03602 -0.00334
8 2PX 0.18878 -0.13389 0.00000 0.03628 -0.25471
9 2PY 0.00000 0.00000 0.28731 0.00000 0.00000
10 2PZ 0.10160 -0.12443 0.00000 -0.12048 0.05182
11 3 C 1S 0.01171 -0.00865 0.00000 0.00396 0.00068
12 2S -0.04448 0.03998 0.00000 -0.01108 -0.00485
13 2PX -0.22086 0.10752 0.00000 0.02344 0.29098
14 2PY 0.00000 0.00000 0.28558 0.00000 0.00000
15 2PZ -0.04434 0.19436 0.00000 0.06882 -0.06867
16 4 C 1S -0.00534 -0.02337 0.00000 -0.01436 0.00526
17 2S 0.01981 0.08557 0.00000 0.06005 -0.02728
18 2PX 0.20042 -0.00037 0.00000 0.17325 -0.29722
19 2PY 0.00000 0.00000 0.36198 0.00000 0.00000
20 2PZ -0.06619 -0.10029 0.00000 0.15802 0.07542
21 5 C 1S 0.00868 0.00910 0.00000 0.01024 0.00349
22 2S -0.02479 -0.03052 0.00000 -0.03602 -0.00334
23 2PX 0.18878 0.13389 0.00000 0.03628 0.25471
24 2PY 0.00000 0.00000 0.28731 0.00000 0.00000
25 2PZ 0.10160 0.12443 0.00000 -0.12048 -0.05182
26 6 H 1S -0.07455 0.00635 0.00000 -0.03955 0.25910
27 7 H 1S -0.04388 0.16929 0.00000 0.03993 -0.07374
28 8 H 1S 0.07455 0.00635 0.00000 0.03955 0.25910
29 9 C 1S 0.00092 0.02371 0.00000 0.00542 0.01381
30 2S 0.01283 -0.09703 0.00000 -0.02591 -0.05887
31 2PX -0.23431 0.18148 0.00000 -0.04253 0.18043
32 2PY 0.00000 0.00000 0.16363 0.00000 0.00000
33 2PZ 0.13906 -0.13434 0.00000 -0.27004 0.11703
34 10 C 1S 0.01290 -0.00963 0.00000 -0.00662 -0.00471
35 2S -0.03012 0.02372 0.00000 0.02430 0.00992
36 2PX 0.29599 -0.06989 0.00000 0.05197 -0.14605
37 2PY 0.00000 0.00000 0.09264 0.00000 0.00000
38 2PZ 0.02174 0.28966 0.00000 0.27232 -0.04605
39 11 H 1S 0.03108 -0.23776 0.00000 -0.23499 0.05393
40 12 H 1S 0.13957 -0.17235 0.00000 -0.26009 0.05575
41 13 H 1S 0.17771 0.11521 0.00000 0.20557 -0.12926
42 14 C 1S -0.00092 0.02371 0.00000 -0.00542 0.01381
43 2S -0.01283 -0.09703 0.00000 0.02591 -0.05887
44 2PX -0.23431 -0.18148 0.00000 -0.04253 -0.18043
45 2PY 0.00000 0.00000 0.16363 0.00000 0.00000
46 2PZ 0.13906 0.13434 0.00000 -0.27004 -0.11703
47 15 H 1S -0.13957 -0.17235 0.00000 0.26009 0.05575
48 16 C 1S -0.01290 -0.00963 0.00000 0.00662 -0.00471
49 2S 0.03012 0.02372 0.00000 -0.02430 0.00992
50 2PX 0.29599 0.06989 0.00000 0.05197 0.14605
51 2PY 0.00000 0.00000 0.09264 0.00000 0.00000
52 2PZ 0.02174 -0.28966 0.00000 0.27232 0.04605
53 17 H 1S -0.03108 -0.23776 0.00000 0.23499 0.05393
54 18 H 1S -0.17771 0.11521 0.00000 -0.20557 -0.12926
55 19 C 1S -0.01171 -0.00865 0.00000 -0.00396 0.00068
56 2S 0.04448 0.03998 0.00000 0.01108 -0.00485
57 2PX -0.22086 -0.10752 0.00000 0.02344 -0.29098
58 2PY 0.00000 0.00000 0.28558 0.00000 0.00000
59 2PZ -0.04434 -0.19436 0.00000 0.06882 0.06867
60 20 H 1S 0.04388 0.16929 0.00000 -0.03993 -0.07374
31 32 33 34 35
O O O O O
Eigenvalues -- -0.48269 -0.47367 -0.41797 -0.39420 -0.36976
1 1 C 1S 0.01141 0.00000 0.00000 0.00000 0.00000
2 2S -0.05141 0.00000 0.00000 0.00000 0.00000
3 2PX 0.02885 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 0.38373 -0.02855 -0.00449 0.37781
5 2PZ 0.29005 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.00244 0.00000 0.00000 0.00000 0.00000
7 2S 0.00512 0.00000 0.00000 0.00000 0.00000
8 2PX -0.00831 0.00000 0.00000 0.00000 0.00000
9 2PY 0.00000 0.14045 -0.16777 0.46049 0.19976
10 2PZ -0.27468 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00568 0.00000 0.00000 0.00000 0.00000
12 2S -0.01294 0.00000 0.00000 0.00000 0.00000
13 2PX 0.00508 0.00000 0.00000 0.00000 0.00000
14 2PY 0.00000 -0.13386 -0.16916 0.46081 -0.19537
15 2PZ 0.22146 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.01141 0.00000 0.00000 0.00000 0.00000
17 2S -0.05141 0.00000 0.00000 0.00000 0.00000
18 2PX -0.02885 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 -0.38373 -0.02855 0.00449 -0.37781
20 2PZ -0.29005 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.00244 0.00000 0.00000 0.00000 0.00000
22 2S 0.00512 0.00000 0.00000 0.00000 0.00000
23 2PX 0.00831 0.00000 0.00000 0.00000 0.00000
24 2PY 0.00000 -0.14045 -0.16777 -0.46049 -0.19976
25 2PZ 0.27468 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.11274 0.00000 0.00000 0.00000 0.00000
27 7 H 1S 0.23559 0.00000 0.00000 0.00000 0.00000
28 8 H 1S -0.11274 0.00000 0.00000 0.00000 0.00000
29 9 C 1S 0.00751 0.00000 0.00000 0.00000 0.00000
30 2S -0.02443 0.00000 0.00000 0.00000 0.00000
31 2PX 0.06597 0.00000 0.00000 0.00000 0.00000
32 2PY 0.00000 -0.34296 0.38992 0.00589 0.22823
33 2PZ 0.20364 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.00480 0.00000 0.00000 0.00000 0.00000
35 2S -0.01933 0.00000 0.00000 0.00000 0.00000
36 2PX -0.02116 0.00000 0.00000 0.00000 0.00000
37 2PY 0.00000 -0.26542 0.44747 -0.00338 0.42944
38 2PZ -0.15606 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.14003 0.00000 0.00000 0.00000 0.00000
40 12 H 1S 0.19985 0.00000 0.00000 0.00000 0.00000
41 13 H 1S -0.12042 0.00000 0.00000 0.00000 0.00000
42 14 C 1S 0.00751 0.00000 0.00000 0.00000 0.00000
43 2S -0.02443 0.00000 0.00000 0.00000 0.00000
44 2PX -0.06597 0.00000 0.00000 0.00000 0.00000
45 2PY 0.00000 0.34296 0.38992 -0.00589 -0.22823
46 2PZ -0.20364 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.19985 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00480 0.00000 0.00000 0.00000 0.00000
49 2S -0.01933 0.00000 0.00000 0.00000 0.00000
50 2PX 0.02116 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 0.26542 0.44747 0.00338 -0.42944
52 2PZ 0.15606 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.14003 0.00000 0.00000 0.00000 0.00000
54 18 H 1S -0.12042 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00568 0.00000 0.00000 0.00000 0.00000
56 2S -0.01294 0.00000 0.00000 0.00000 0.00000
57 2PX -0.00508 0.00000 0.00000 0.00000 0.00000
58 2PY 0.00000 0.13386 -0.16916 -0.46081 0.19537
59 2PZ -0.22146 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.23559 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- -0.17750 -0.11127 -0.09444 -0.02960 0.06021
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY 0.45444 -0.02869 -0.01648 -0.46839 0.52696
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
7 2S 0.00000 0.00000 0.00000 0.00000 0.00000
8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 2PY -0.29704 -0.55328 0.23531 0.19326 -0.47434
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
12 2S 0.00000 0.00000 0.00000 0.00000 0.00000
13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 2PY -0.25865 0.58299 -0.24505 0.15871 0.47274
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
17 2S 0.00000 0.00000 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY 0.45444 -0.02869 0.01648 -0.46839 -0.52696
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
22 2S 0.00000 0.00000 0.00000 0.00000 0.00000
23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 2PY -0.29704 -0.55328 -0.23531 0.19326 0.47434
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
27 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
28 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00000 0.00000 0.00000 0.00000
31 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 2PY 0.24828 0.00723 0.54064 0.55370 0.29188
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 2PY -0.41443 0.00575 -0.50063 -0.38610 -0.15545
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
40 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
41 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
45 2PY 0.24828 0.00723 -0.54064 0.55370 -0.29188
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY -0.41443 0.00575 0.50063 -0.38610 0.15545
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
56 2S 0.00000 0.00000 0.00000 0.00000 0.00000
57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 2PY -0.25865 0.58299 0.24505 0.15871 -0.47274
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 0.13951 0.14907 0.17925 0.19661 0.21544
1 1 C 1S -0.08211 0.05077 -0.05798 0.03873 0.06920
2 2S 0.48813 -0.29863 0.33801 -0.23713 -0.42319
3 2PX -0.23626 0.09686 -0.48189 -0.14116 0.23196
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.19607 0.35993 0.00602 0.06002 -0.26472
6 2 C 1S -0.03828 -0.02090 0.01467 -0.02964 -0.12492
7 2S 0.23151 0.12265 -0.08447 0.18659 0.76930
8 2PX -0.15367 -0.02358 -0.38308 -0.28826 0.04647
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.16124 0.26100 0.17821 0.04718 -0.11318
11 3 C 1S -0.01922 0.01752 -0.02536 -0.07609 0.06816
12 2S 0.11813 -0.10061 0.15204 0.46907 -0.41775
13 2PX -0.09386 -0.08594 -0.31297 0.15239 0.21001
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.28167 0.33132 0.08333 0.03651 0.09457
16 4 C 1S -0.08211 -0.05077 0.05798 0.03873 0.06920
17 2S 0.48813 0.29863 -0.33801 -0.23713 -0.42319
18 2PX 0.23626 0.09686 -0.48189 0.14116 -0.23196
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.19607 0.35993 0.00602 -0.06002 0.26472
21 5 C 1S -0.03828 0.02090 -0.01467 -0.02964 -0.12492
22 2S 0.23151 -0.12265 0.08447 0.18659 0.76930
23 2PX 0.15367 -0.02358 -0.38308 0.28826 -0.04647
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.16124 0.26100 0.17821 -0.04718 0.11318
26 6 H 1S -0.38960 -0.21914 -0.40598 -0.33786 -0.26812
27 7 H 1S -0.37793 -0.29313 -0.16925 -0.32436 0.15241
28 8 H 1S -0.38960 0.21914 0.40598 -0.33786 -0.26812
29 9 C 1S 0.05968 0.02038 -0.09916 0.05368 -0.03485
30 2S -0.34282 -0.11999 0.58300 -0.32289 0.21238
31 2PX 0.25452 0.14552 -0.30672 0.03672 -0.27931
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.36838 0.41173 -0.10518 -0.29718 0.08587
34 10 C 1S -0.03741 -0.00981 0.03467 -0.02301 -0.08228
35 2S 0.21656 0.05959 -0.19803 0.13394 0.52258
36 2PX 0.05238 0.01421 -0.03035 -0.08133 0.09763
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.19092 0.34309 -0.07107 -0.36032 -0.13211
39 11 H 1S 0.13729 0.32349 0.00169 -0.40378 -0.38695
40 12 H 1S -0.12713 -0.35437 -0.26646 0.51659 -0.25786
41 13 H 1S -0.34588 -0.30696 0.21416 0.22294 -0.25889
42 14 C 1S 0.05968 -0.02038 0.09916 0.05368 -0.03485
43 2S -0.34282 0.11999 -0.58300 -0.32289 0.21238
44 2PX -0.25452 0.14552 -0.30672 -0.03672 0.27931
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.36838 0.41173 -0.10518 0.29718 -0.08587
47 15 H 1S -0.12713 0.35437 0.26646 0.51659 -0.25786
48 16 C 1S -0.03741 0.00981 -0.03467 -0.02301 -0.08228
49 2S 0.21656 -0.05959 0.19803 0.13394 0.52258
50 2PX -0.05238 0.01421 -0.03035 0.08133 -0.09763
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.19092 0.34309 -0.07107 0.36032 0.13211
53 17 H 1S 0.13729 -0.32349 -0.00169 -0.40378 -0.38695
54 18 H 1S -0.34588 0.30696 -0.21416 0.22294 -0.25889
55 19 C 1S -0.01922 -0.01752 0.02536 -0.07609 0.06816
56 2S 0.11813 0.10061 -0.15204 0.46907 -0.41775
57 2PX 0.09386 -0.08594 -0.31297 -0.15239 -0.21001
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.28167 0.33132 0.08333 -0.03651 -0.09457
60 20 H 1S -0.37793 0.29313 0.16925 -0.32436 0.15241
46 47 48 49 50
V V V V V
Eigenvalues -- 0.22103 0.23990 0.24156 0.26213 0.28528
1 1 C 1S 0.08432 -0.11822 0.01502 0.05886 -0.02591
2 2S -0.50776 0.72926 -0.10054 -0.35702 0.16477
3 2PX -0.04395 0.17046 -0.14616 -0.17630 0.16026
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.18103 0.02148 -0.16014 0.13219 -0.28625
6 2 C 1S -0.10610 0.03816 0.01117 -0.05288 -0.08917
7 2S 0.64513 -0.24168 -0.07894 0.32255 0.56947
8 2PX -0.18850 0.13055 0.01585 -0.13394 0.13586
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.12426 0.34790 -0.25020 0.09718 0.12872
11 3 C 1S 0.08106 0.10091 0.04243 0.05911 0.08982
12 2S -0.48420 -0.63097 -0.26539 -0.36403 -0.57179
13 2PX -0.03477 -0.23330 -0.18168 -0.20490 0.07346
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.13551 -0.04126 -0.35448 0.09836 0.19243
16 4 C 1S -0.08432 -0.11822 -0.01502 -0.05886 -0.02591
17 2S 0.50776 0.72926 0.10054 0.35702 0.16477
18 2PX -0.04395 -0.17046 -0.14616 -0.17630 -0.16026
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.18103 -0.02148 -0.16014 0.13219 0.28625
21 5 C 1S 0.10610 0.03816 -0.01117 0.05288 -0.08917
22 2S -0.64513 -0.24168 0.07894 -0.32255 0.56947
23 2PX -0.18850 -0.13055 0.01585 -0.13394 -0.13586
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.12426 -0.34790 -0.25020 0.09718 -0.12872
26 6 H 1S -0.41037 0.09828 0.13849 -0.39479 -0.27853
27 7 H 1S 0.41528 0.33215 0.50813 0.07336 0.10470
28 8 H 1S 0.41037 0.09828 -0.13849 0.39479 -0.27853
29 9 C 1S 0.01803 0.08173 -0.06777 0.07626 0.02539
30 2S -0.11476 -0.49487 0.43015 -0.46710 -0.18284
31 2PX 0.16202 0.04022 -0.13753 -0.11423 0.08958
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.08008 -0.09246 0.22223 -0.07868 -0.03568
34 10 C 1S 0.07561 -0.07458 -0.04242 -0.11777 0.08197
35 2S -0.47773 0.46008 0.27505 0.74612 -0.52795
36 2PX -0.14127 -0.01031 0.30955 0.02256 -0.43028
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.16541 -0.12128 0.15113 -0.17081 -0.02589
39 11 H 1S 0.39385 -0.35431 -0.02347 -0.57812 0.34429
40 12 H 1S 0.13112 0.35309 -0.46260 0.30472 0.09550
41 13 H 1S 0.25379 -0.16425 -0.45961 -0.28932 0.57312
42 14 C 1S -0.01803 0.08173 0.06777 -0.07626 0.02539
43 2S 0.11476 -0.49487 -0.43015 0.46710 -0.18284
44 2PX 0.16202 -0.04022 -0.13753 -0.11423 -0.08958
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.08008 0.09246 0.22223 -0.07868 0.03568
47 15 H 1S -0.13112 0.35309 0.46260 -0.30472 0.09550
48 16 C 1S -0.07561 -0.07458 0.04242 0.11777 0.08197
49 2S 0.47773 0.46008 -0.27505 -0.74612 -0.52795
50 2PX -0.14127 0.01031 0.30955 0.02256 0.43028
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.16541 0.12128 0.15113 -0.17081 0.02589
53 17 H 1S -0.39385 -0.35431 0.02347 0.57812 0.34429
54 18 H 1S -0.25379 -0.16425 0.45961 0.28932 0.57312
55 19 C 1S -0.08106 0.10091 -0.04243 -0.05911 0.08982
56 2S 0.48420 -0.63097 0.26539 0.36403 -0.57179
57 2PX -0.03477 0.23330 -0.18168 -0.20490 -0.07346
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.13551 0.04126 -0.35448 0.09836 -0.19243
60 20 H 1S -0.41528 0.33215 -0.50813 -0.07336 0.10470
51 52 53 54 55
V V V V V
Eigenvalues -- 0.32050 0.34376 0.37961 0.39897 0.42557
1 1 C 1S -0.04591 -0.00024 0.00002 -0.06187 -0.07775
2 2S 0.31954 -0.00638 -0.00564 0.43203 0.53287
3 2PX 0.51966 0.27331 0.02992 0.03073 -0.09066
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.35596 -0.48451 -0.15390 -0.18398 0.16932
6 2 C 1S 0.03741 -0.04413 0.01425 -0.08568 0.03666
7 2S -0.24484 0.30567 -0.08456 0.58760 -0.24664
8 2PX -0.19368 -0.37853 0.51815 0.26584 -0.02240
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.27714 -0.31376 -0.34943 0.51181 0.33878
11 3 C 1S -0.00210 -0.09562 -0.01296 0.04872 0.00115
12 2S 0.00993 0.64253 0.07721 -0.33066 -0.01776
13 2PX -0.26741 0.11777 -0.04511 0.74137 0.10902
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.37352 0.10866 0.55998 0.04950 -0.22302
16 4 C 1S -0.04591 0.00024 0.00002 0.06187 0.07775
17 2S 0.31954 0.00638 -0.00564 -0.43203 -0.53287
18 2PX -0.51966 0.27331 -0.02992 0.03073 -0.09066
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.35596 -0.48451 0.15390 -0.18398 0.16932
21 5 C 1S 0.03741 0.04413 0.01425 0.08568 -0.03666
22 2S -0.24484 -0.30567 -0.08456 -0.58760 0.24664
23 2PX 0.19368 -0.37853 -0.51815 0.26584 -0.02240
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.27714 -0.31376 0.34943 0.51181 0.33878
26 6 H 1S -0.12697 -0.27010 0.55104 -0.27189 -0.00632
27 7 H 1S -0.30807 -0.35668 -0.49864 0.12251 0.14126
28 8 H 1S -0.12697 0.27010 0.55104 0.27189 0.00632
29 9 C 1S -0.09208 -0.02248 0.04652 -0.05659 0.03489
30 2S 0.59764 0.16867 -0.31956 0.38641 -0.25527
31 2PX -0.06537 0.13917 -0.20046 -0.01295 -0.31881
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.10728 -0.18389 0.06623 0.04451 -0.47051
34 10 C 1S 0.02786 -0.00452 -0.04201 0.00114 -0.02130
35 2S -0.17578 0.01724 0.29036 -0.00438 0.15009
36 2PX 0.06230 0.43757 -0.26945 0.18556 0.01717
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ -0.31923 0.13945 -0.03554 -0.14419 0.60718
39 11 H 1S -0.18044 0.01003 -0.15854 -0.17896 0.38909
40 12 H 1S -0.34086 0.13154 0.07619 -0.21356 0.39982
41 13 H 1S 0.22673 -0.37735 0.06908 -0.03421 -0.36967
42 14 C 1S -0.09208 0.02248 0.04652 0.05659 -0.03489
43 2S 0.59764 -0.16867 -0.31956 -0.38641 0.25527
44 2PX 0.06537 0.13917 0.20046 -0.01295 -0.31881
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.10728 -0.18389 -0.06623 0.04451 -0.47051
47 15 H 1S -0.34086 -0.13154 0.07619 0.21356 -0.39982
48 16 C 1S 0.02786 0.00452 -0.04201 -0.00114 0.02130
49 2S -0.17578 -0.01724 0.29036 0.00438 -0.15009
50 2PX -0.06230 0.43757 0.26945 0.18556 0.01717
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.31923 0.13945 0.03554 -0.14419 0.60718
53 17 H 1S -0.18044 -0.01003 -0.15854 0.17896 -0.38909
54 18 H 1S 0.22673 0.37735 0.06908 0.03421 0.36967
55 19 C 1S -0.00210 0.09562 -0.01296 -0.04872 -0.00115
56 2S 0.00993 -0.64253 0.07721 0.33066 0.01776
57 2PX 0.26741 0.11777 0.04511 0.74137 0.10902
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.37352 0.10866 -0.55998 0.04950 -0.22302
60 20 H 1S -0.30807 0.35668 -0.49864 -0.12251 -0.14126
56 57 58 59 60
V V V V V
Eigenvalues -- 0.43815 0.47768 0.50599 0.56820 0.58203
1 1 C 1S -0.01488 -0.01846 0.02041 0.00549 0.04036
2 2S 0.09188 0.11861 -0.14481 -0.03614 -0.30538
3 2PX -0.21494 -0.39911 -0.29322 -0.29737 -0.53642
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.21231 -0.03752 0.35846 0.62496 -0.39258
6 2 C 1S 0.03441 -0.01342 0.02053 0.00381 -0.05272
7 2S -0.23707 0.09867 -0.15292 -0.02637 0.38748
8 2PX -0.27277 0.40912 0.18854 0.22979 0.54705
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.25964 0.11726 0.10805 0.56178 -0.32235
11 3 C 1S -0.02567 0.01888 0.04507 -0.00443 0.04675
12 2S 0.18220 -0.13504 -0.32637 0.03124 -0.34138
13 2PX -0.30806 0.37165 -0.19046 0.59441 0.01864
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.37112 0.02384 0.14040 -0.02078 0.61607
16 4 C 1S -0.01488 -0.01846 -0.02041 0.00549 -0.04036
17 2S 0.09188 0.11861 0.14481 -0.03614 0.30538
18 2PX 0.21494 0.39911 -0.29322 0.29737 -0.53642
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.21231 0.03752 0.35846 -0.62496 -0.39258
21 5 C 1S 0.03441 -0.01342 -0.02053 0.00381 0.05272
22 2S -0.23707 0.09867 0.15292 -0.02637 -0.38748
23 2PX 0.27277 -0.40912 0.18854 -0.22979 0.54705
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ 0.25964 -0.11726 0.10805 -0.56178 -0.32235
26 6 H 1S 0.02540 0.20970 0.11553 -0.04881 0.29608
27 7 H 1S 0.21550 0.05436 0.01349 0.01136 -0.29064
28 8 H 1S 0.02540 0.20970 -0.11553 -0.04881 -0.29608
29 9 C 1S 0.03441 -0.04088 -0.05856 0.02500 -0.01091
30 2S -0.24600 0.32019 0.44659 -0.20165 0.06394
31 2PX -0.10611 0.64614 0.65080 -0.45253 -0.34334
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.56569 0.18779 -0.41360 0.28656 -0.15517
34 10 C 1S -0.02938 0.04445 0.06762 -0.03921 -0.01043
35 2S 0.21997 -0.33671 -0.51613 0.31021 0.08913
36 2PX -0.46295 0.36452 0.65476 -0.39090 -0.09318
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ -0.33149 -0.50690 -0.15271 0.11682 0.22086
39 11 H 1S -0.26861 -0.30772 -0.00939 0.03871 0.15298
40 12 H 1S -0.34237 -0.18336 0.19905 -0.17220 0.05446
41 13 H 1S 0.35453 0.14851 -0.11668 0.05631 -0.07166
42 14 C 1S 0.03441 -0.04088 0.05856 0.02500 0.01091
43 2S -0.24600 0.32019 -0.44659 -0.20165 -0.06394
44 2PX 0.10611 -0.64614 0.65080 0.45253 -0.34334
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.56569 -0.18779 -0.41360 -0.28656 -0.15517
47 15 H 1S -0.34237 -0.18336 -0.19905 -0.17220 -0.05446
48 16 C 1S -0.02938 0.04445 -0.06762 -0.03921 0.01043
49 2S 0.21997 -0.33671 0.51613 0.31021 -0.08913
50 2PX 0.46295 -0.36452 0.65476 0.39090 -0.09318
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.33149 0.50690 -0.15271 -0.11682 0.22086
53 17 H 1S -0.26861 -0.30772 0.00939 0.03871 -0.15298
54 18 H 1S 0.35453 0.14851 0.11668 0.05631 0.07166
55 19 C 1S -0.02567 0.01888 -0.04507 -0.00443 -0.04675
56 2S 0.18220 -0.13504 0.32637 0.03124 0.34138
57 2PX 0.30806 -0.37165 -0.19046 -0.59441 0.01864
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.37112 -0.02384 0.14040 0.02078 0.61607
60 20 H 1S 0.21550 0.05436 -0.01349 0.01136 0.29064
Beta Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -10.25059 -10.25054 -10.21899 -10.21895 -10.21858
1 1 C 1S 0.70031 0.70033 0.01078 0.00605 -0.01080
2 2S 0.03097 0.03079 -0.00762 -0.00377 0.00509
3 2PX 0.00092 0.00070 -0.00117 0.00103 -0.00358
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00043 0.00028 -0.00383 -0.00485 -0.00203
6 2 C 1S -0.00802 -0.00832 0.67866 0.67100 -0.00893
7 2S -0.00708 -0.00645 0.03172 0.03137 -0.00051
8 2PX -0.00023 0.00009 0.00202 0.00189 0.00007
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.00437 0.00436 0.00003 0.00032 0.00002
11 3 C 1S 0.00772 -0.00810 -0.17208 -0.19927 -0.00488
12 2S 0.00710 -0.00649 -0.01416 -0.01496 -0.00003
13 2PX 0.00377 -0.00392 0.00363 0.00362 -0.00004
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.00225 0.00201 0.00260 0.00252 0.00001
16 4 C 1S -0.70031 0.70033 -0.01078 0.00605 0.01080
17 2S -0.03097 0.03079 0.00762 -0.00377 -0.00509
18 2PX 0.00092 -0.00070 -0.00117 -0.00103 -0.00358
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00043 -0.00028 -0.00383 0.00485 -0.00203
21 5 C 1S 0.00802 -0.00832 -0.67866 0.67100 0.00893
22 2S 0.00708 -0.00645 -0.03172 0.03137 0.00051
23 2PX -0.00023 -0.00009 0.00202 -0.00189 0.00007
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ 0.00437 -0.00436 0.00003 -0.00032 0.00002
26 6 H 1S 0.00022 0.00012 -0.00611 -0.00610 0.00022
27 7 H 1S -0.00023 0.00012 0.00171 0.00184 0.00003
28 8 H 1S -0.00022 0.00012 0.00611 -0.00610 -0.00022
29 9 C 1S 0.00970 -0.00983 0.00762 -0.01891 0.70011
30 2S 0.00586 -0.00592 0.00012 -0.00078 0.03101
31 2PX -0.00333 0.00337 0.00004 0.00006 0.00131
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.00226 0.00228 0.00007 -0.00008 -0.00053
34 10 C 1S -0.00009 0.00009 0.00115 -0.00057 -0.01833
35 2S -0.00029 0.00029 0.00006 0.00009 -0.00811
36 2PX 0.00015 -0.00015 -0.00001 -0.00008 0.00438
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00014 -0.00014 -0.00009 0.00009 -0.00156
39 11 H 1S 0.00014 -0.00013 -0.00017 0.00017 0.00029
40 12 H 1S -0.00016 0.00017 -0.00003 0.00012 -0.00636
41 13 H 1S 0.00003 -0.00002 0.00001 -0.00001 0.00030
42 14 C 1S -0.00970 -0.00983 -0.00762 -0.01891 -0.70010
43 2S -0.00586 -0.00592 -0.00012 -0.00078 -0.03101
44 2PX -0.00333 -0.00337 0.00004 -0.00006 0.00131
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.00226 -0.00228 0.00007 0.00008 -0.00053
47 15 H 1S 0.00016 0.00017 0.00003 0.00012 0.00636
48 16 C 1S 0.00009 0.00009 -0.00115 -0.00057 0.01833
49 2S 0.00029 0.00029 -0.00006 0.00009 0.00811
50 2PX 0.00015 0.00015 -0.00001 0.00008 0.00438
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00014 0.00014 -0.00009 -0.00009 -0.00156
53 17 H 1S -0.00014 -0.00013 0.00017 0.00017 -0.00029
54 18 H 1S -0.00003 -0.00002 -0.00001 -0.00001 -0.00030
55 19 C 1S -0.00772 -0.00810 0.17208 -0.19927 0.00488
56 2S -0.00710 -0.00649 0.01416 -0.01496 0.00003
57 2PX 0.00377 0.00392 0.00363 -0.00362 -0.00004
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.00225 -0.00201 0.00260 -0.00252 0.00001
60 20 H 1S 0.00023 0.00012 -0.00171 0.00184 -0.00003
6 7 8 9 10
O O O O O
Eigenvalues -- -10.21858 -10.21770 -10.21759 -10.21092 -10.21092
1 1 C 1S 0.01068 -0.00633 0.01177 0.00023 0.00021
2 2S -0.00491 0.00460 -0.00736 0.00007 0.00008
3 2PX 0.00367 0.00377 -0.00360 -0.00001 0.00000
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00193 -0.00294 0.00076 0.00003 0.00003
6 2 C 1S 0.01161 0.17301 0.20070 0.00150 0.00129
7 2S 0.00084 0.00111 0.00265 -0.00001 0.00001
8 2PX 0.00002 -0.00347 -0.00348 0.00008 0.00010
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.00012 -0.00222 -0.00217 0.00003 0.00005
11 3 C 1S -0.02684 0.67894 0.67099 0.00123 -0.00048
12 2S -0.00128 0.02839 0.02764 -0.00004 -0.00001
13 2PX 0.00009 0.00086 0.00098 -0.00003 0.00008
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.00020 -0.00059 -0.00012 0.00001 0.00003
16 4 C 1S 0.01068 0.00633 0.01177 0.00023 -0.00021
17 2S -0.00491 -0.00460 -0.00736 0.00007 -0.00008
18 2PX -0.00367 0.00377 0.00360 0.00001 0.00000
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.00193 -0.00294 -0.00076 -0.00003 0.00003
21 5 C 1S 0.01161 -0.17301 0.20070 0.00150 -0.00129
22 2S 0.00084 -0.00111 0.00265 -0.00001 -0.00001
23 2PX -0.00002 -0.00347 0.00348 -0.00008 0.00010
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.00012 -0.00222 0.00217 -0.00003 0.00005
26 6 H 1S -0.00027 -0.00136 -0.00179 0.00009 0.00009
27 7 H 1S 0.00022 -0.00600 -0.00606 -0.00002 0.00001
28 8 H 1S -0.00027 0.00136 -0.00179 0.00009 -0.00009
29 9 C 1S 0.69957 0.00685 0.02225 0.01920 -0.01920
30 2S 0.03096 0.00044 0.00110 -0.00642 0.00642
31 2PX 0.00132 0.00000 0.00009 -0.00424 0.00424
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.00052 -0.00002 0.00002 0.00161 -0.00161
34 10 C 1S -0.01828 -0.00033 -0.00216 0.70039 -0.70036
35 2S -0.00810 -0.00013 -0.00040 0.03034 -0.03034
36 2PX 0.00437 0.00007 0.00022 -0.00128 0.00128
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ -0.00156 -0.00002 -0.00001 0.00049 -0.00049
39 11 H 1S 0.00029 -0.00002 0.00004 -0.00623 0.00623
40 12 H 1S -0.00635 -0.00011 -0.00029 -0.00005 0.00005
41 13 H 1S 0.00030 0.00001 0.00000 -0.00623 0.00623
42 14 C 1S 0.69958 -0.00685 0.02225 0.01920 0.01920
43 2S 0.03097 -0.00044 0.00110 -0.00642 -0.00642
44 2PX -0.00132 0.00000 -0.00009 0.00424 0.00424
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.00052 -0.00002 -0.00002 -0.00161 -0.00161
47 15 H 1S -0.00635 0.00011 -0.00029 -0.00005 -0.00005
48 16 C 1S -0.01828 0.00033 -0.00216 0.70036 0.70039
49 2S -0.00810 0.00013 -0.00040 0.03034 0.03034
50 2PX -0.00437 0.00007 -0.00022 0.00128 0.00128
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00156 -0.00002 0.00001 -0.00049 -0.00049
53 17 H 1S 0.00029 0.00002 0.00004 -0.00623 -0.00623
54 18 H 1S 0.00030 -0.00001 0.00000 -0.00623 -0.00623
55 19 C 1S -0.02684 -0.67894 0.67099 0.00123 0.00048
56 2S -0.00128 -0.02839 0.02764 -0.00004 0.00001
57 2PX -0.00009 0.00086 -0.00098 0.00003 0.00008
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.00020 -0.00059 0.00012 -0.00001 0.00003
60 20 H 1S 0.00022 0.00600 -0.00606 -0.00002 -0.00001
11 12 13 14 15
O O O O O
Eigenvalues -- -1.01471 -0.95449 -0.91379 -0.89740 -0.86467
1 1 C 1S -0.10973 -0.11082 -0.00923 0.01164 -0.09486
2 2S 0.27985 0.29452 0.02806 -0.03181 0.26265
3 2PX 0.04115 -0.02632 -0.09392 -0.07156 0.05955
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.02447 -0.01236 -0.04899 0.11528 0.04428
6 2 C 1S -0.09742 -0.04651 0.04019 -0.12214 -0.06957
7 2S 0.24569 0.12226 -0.10497 0.33076 0.19227
8 2PX 0.05023 -0.02627 -0.04852 0.05514 -0.01945
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.03794 -0.06573 -0.01485 0.04750 -0.07189
11 3 C 1S -0.09709 0.04070 0.04493 -0.13272 0.04136
12 2S 0.24443 -0.10650 -0.11788 0.35927 -0.11436
13 2PX 0.00929 -0.07076 0.02919 -0.05054 -0.09681
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.06215 0.00721 0.03248 -0.02878 0.00593
16 4 C 1S -0.10973 0.11082 -0.00923 -0.01164 0.09486
17 2S 0.27985 -0.29452 0.02806 0.03181 -0.26265
18 2PX -0.04115 -0.02632 0.09392 -0.07156 0.05955
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.02447 -0.01236 0.04899 0.11528 0.04428
21 5 C 1S -0.09742 0.04651 0.04019 0.12214 0.06957
22 2S 0.24569 -0.12226 -0.10497 -0.33076 -0.19227
23 2PX -0.05023 -0.02627 0.04852 0.05514 -0.01945
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ 0.03794 -0.06573 0.01485 0.04750 -0.07189
26 6 H 1S 0.03983 0.02917 -0.01406 0.08166 0.04483
27 7 H 1S 0.03879 -0.02439 -0.01978 0.08666 -0.02845
28 8 H 1S 0.03983 -0.02917 -0.01406 -0.08166 -0.04483
29 9 C 1S -0.04694 0.11130 -0.12410 -0.00067 -0.06464
30 2S 0.12139 -0.29212 0.32986 0.00246 0.17341
31 2PX -0.02263 0.00084 0.06834 -0.02400 0.13609
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.02454 0.04237 -0.03082 0.01446 0.00353
34 10 C 1S -0.02156 0.07273 -0.11318 0.01213 -0.11113
35 2S 0.05424 -0.18695 0.29661 -0.03145 0.29976
36 2PX -0.02312 0.06383 -0.07986 0.00626 -0.04810
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00359 -0.01501 0.02635 0.00364 0.02821
39 11 H 1S 0.01118 -0.04009 0.06592 -0.01152 0.07128
40 12 H 1S 0.02092 -0.05727 0.07036 0.00877 0.04128
41 13 H 1S 0.00792 -0.03380 0.06262 -0.00636 0.07732
42 14 C 1S -0.04694 -0.11130 -0.12410 0.00067 0.06464
43 2S 0.12139 0.29212 0.32986 -0.00246 -0.17341
44 2PX 0.02263 0.00084 -0.06834 -0.02400 0.13609
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.02454 0.04237 0.03082 0.01446 0.00353
47 15 H 1S 0.02092 0.05727 0.07036 -0.00877 -0.04128
48 16 C 1S -0.02156 -0.07273 -0.11318 -0.01213 0.11113
49 2S 0.05424 0.18695 0.29661 0.03145 -0.29976
50 2PX 0.02312 0.06383 0.07986 0.00626 -0.04810
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00359 -0.01501 -0.02635 0.00364 0.02821
53 17 H 1S 0.01118 0.04009 0.06592 0.01152 -0.07128
54 18 H 1S 0.00792 0.03380 0.06262 0.00636 -0.07732
55 19 C 1S -0.09709 -0.04070 0.04493 0.13272 -0.04136
56 2S 0.24443 0.10650 -0.11788 -0.35927 0.11436
57 2PX -0.00929 -0.07076 -0.02919 -0.05054 -0.09681
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.06215 0.00721 -0.03248 -0.02878 0.00593
60 20 H 1S 0.03879 0.02439 -0.01978 -0.08666 0.02845
16 17 18 19 20
O O O O O
Eigenvalues -- -0.78194 -0.75556 -0.71884 -0.70067 -0.64811
1 1 C 1S 0.07169 0.05750 -0.00857 0.04802 0.03190
2 2S -0.21115 -0.17210 0.02384 -0.14414 -0.10631
3 2PX 0.01196 0.13900 0.12135 -0.15538 0.09392
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.15686 -0.15343 0.11774 -0.05064 0.09371
6 2 C 1S -0.08729 0.05311 -0.02980 -0.05229 -0.01639
7 2S 0.25105 -0.15873 0.09132 0.16859 0.04557
8 2PX -0.00179 0.13149 -0.05987 -0.10785 0.15456
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.05986 0.15469 -0.07045 0.17909 -0.03178
11 3 C 1S 0.00907 -0.11137 0.05021 -0.01348 0.01671
12 2S -0.02778 0.32959 -0.15442 0.04680 -0.06287
13 2PX -0.17144 0.00112 -0.00179 -0.14828 -0.08151
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.03583 0.07040 0.01140 0.14880 -0.17210
16 4 C 1S 0.07169 0.05750 0.00857 0.04802 0.03190
17 2S -0.21115 -0.17210 -0.02384 -0.14414 -0.10631
18 2PX -0.01196 -0.13900 0.12135 0.15538 -0.09392
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.15686 0.15343 0.11774 0.05064 -0.09371
21 5 C 1S -0.08729 0.05311 0.02980 -0.05229 -0.01639
22 2S 0.25105 -0.15873 -0.09132 0.16859 0.04557
23 2PX 0.00179 -0.13149 -0.05987 0.10785 -0.15456
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.05986 -0.15469 -0.07045 -0.17909 0.03178
26 6 H 1S 0.10171 -0.07133 0.04915 0.15844 -0.08512
27 7 H 1S -0.02480 0.14601 -0.04315 0.10201 -0.12288
28 8 H 1S 0.10171 -0.07133 -0.04915 0.15844 -0.08512
29 9 C 1S 0.04342 0.00508 -0.09586 -0.05690 -0.04948
30 2S -0.13272 -0.01765 0.29808 0.17630 0.15952
31 2PX 0.16017 0.07108 -0.10730 -0.04621 0.12569
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.02467 0.07060 0.08310 0.04956 0.17447
34 10 C 1S -0.08253 -0.04503 0.08761 0.05658 0.02582
35 2S 0.23693 0.13374 -0.27034 -0.17824 -0.09336
36 2PX 0.02721 0.03144 -0.11700 -0.09321 -0.09410
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ -0.01271 0.03148 0.07324 0.03548 0.20183
39 11 H 1S 0.09069 0.02855 -0.15374 -0.09000 -0.18139
40 12 H 1S -0.06386 0.02809 0.15188 0.09689 0.15059
41 13 H 1S 0.08255 0.06445 -0.11982 -0.09191 -0.00582
42 14 C 1S 0.04342 0.00508 0.09586 -0.05690 -0.04948
43 2S -0.13272 -0.01765 -0.29808 0.17630 0.15952
44 2PX -0.16017 -0.07108 -0.10730 0.04621 -0.12569
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.02467 -0.07060 0.08310 -0.04956 -0.17447
47 15 H 1S -0.06386 0.02809 -0.15188 0.09689 0.15059
48 16 C 1S -0.08253 -0.04503 -0.08761 0.05658 0.02582
49 2S 0.23693 0.13374 0.27034 -0.17824 -0.09336
50 2PX -0.02721 -0.03144 -0.11700 0.09321 0.09410
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.01271 -0.03148 0.07324 -0.03548 -0.20183
53 17 H 1S 0.09069 0.02855 0.15374 -0.09000 -0.18139
54 18 H 1S 0.08255 0.06445 0.11982 -0.09191 -0.00582
55 19 C 1S 0.00907 -0.11137 -0.05021 -0.01348 0.01671
56 2S -0.02778 0.32959 0.15442 0.04680 -0.06287
57 2PX 0.17144 -0.00112 -0.00179 0.14828 0.08151
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.03583 -0.07040 0.01140 -0.14880 0.17210
60 20 H 1S -0.02480 0.14601 0.04315 0.10201 -0.12288
21 22 23 24 25
O O O O O
Eigenvalues -- -0.63305 -0.60100 -0.59324 -0.58502 -0.56766
1 1 C 1S -0.01757 -0.05064 0.04905 -0.01795 -0.00496
2 2S 0.06112 0.17475 -0.16941 0.06024 0.01762
3 2PX -0.20050 0.00652 -0.09228 0.00638 0.12518
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.10264 -0.19227 -0.19285 -0.01068 -0.05185
6 2 C 1S 0.03728 0.04787 -0.01556 -0.02049 0.01709
7 2S -0.12151 -0.16552 0.05902 0.07623 -0.05401
8 2PX -0.09041 0.16627 -0.16097 -0.13460 -0.25719
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.14912 0.07670 0.24675 -0.01637 0.10401
11 3 C 1S -0.01769 -0.04695 0.02528 0.02468 0.02099
12 2S 0.06027 0.16095 -0.09064 -0.08353 -0.06483
13 2PX 0.20640 -0.15620 -0.02827 0.06738 -0.00427
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.06309 0.13755 -0.13024 0.03066 0.35898
16 4 C 1S 0.01757 0.05064 -0.04905 -0.01795 0.00496
17 2S -0.06112 -0.17475 0.16941 0.06024 -0.01762
18 2PX -0.20050 0.00652 -0.09228 -0.00638 0.12518
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.10264 -0.19227 -0.19285 0.01068 -0.05185
21 5 C 1S -0.03728 -0.04787 0.01556 -0.02049 -0.01709
22 2S 0.12151 0.16552 -0.05902 0.07623 0.05401
23 2PX -0.09041 0.16627 -0.16097 0.13460 -0.25719
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.14912 0.07670 0.24675 0.01637 0.10401
26 6 H 1S -0.04097 -0.14100 0.23487 0.10541 0.19131
27 7 H 1S 0.06840 0.17370 -0.13479 -0.00954 0.25241
28 8 H 1S 0.04097 0.14100 -0.23487 0.10541 -0.19131
29 9 C 1S 0.01271 -0.01344 0.00499 0.02338 0.00368
30 2S -0.03826 0.03632 -0.01758 -0.06720 -0.00938
31 2PX 0.01476 0.19567 0.10329 -0.15616 -0.07714
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.23603 0.07203 0.04217 0.22865 -0.02635
34 10 C 1S -0.01504 0.01566 -0.00490 -0.00290 -0.00408
35 2S 0.05426 -0.06555 0.01098 0.02512 0.01873
36 2PX 0.15085 -0.13827 0.01296 0.32099 0.05427
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.14428 0.15738 0.19292 0.12168 -0.06947
39 11 H 1S -0.04844 -0.14584 -0.14683 -0.01550 0.05525
40 12 H 1S 0.13840 0.05426 0.00025 0.15195 -0.00244
41 13 H 1S 0.15299 -0.03397 0.09728 0.24798 0.00779
42 14 C 1S -0.01271 0.01344 -0.00499 0.02338 -0.00368
43 2S 0.03826 -0.03632 0.01758 -0.06720 0.00938
44 2PX 0.01476 0.19567 0.10329 0.15616 -0.07714
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.23603 0.07203 0.04217 -0.22865 -0.02635
47 15 H 1S -0.13840 -0.05426 -0.00025 0.15195 0.00244
48 16 C 1S 0.01504 -0.01566 0.00490 -0.00290 0.00408
49 2S -0.05426 0.06555 -0.01098 0.02512 -0.01873
50 2PX 0.15085 -0.13827 0.01296 -0.32099 0.05427
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.14428 0.15738 0.19292 -0.12168 -0.06947
53 17 H 1S 0.04844 0.14584 0.14683 -0.01550 -0.05525
54 18 H 1S -0.15299 0.03397 -0.09728 0.24798 -0.00779
55 19 C 1S 0.01769 0.04695 -0.02528 0.02468 -0.02099
56 2S -0.06027 -0.16095 0.09064 -0.08353 0.06483
57 2PX 0.20640 -0.15620 -0.02827 -0.06738 -0.00427
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.06309 0.13755 -0.13024 -0.03066 0.35898
60 20 H 1S -0.06840 -0.17370 0.13479 -0.00954 -0.25241
26 27 28 29 30
O O O O O
Eigenvalues -- -0.54949 -0.53541 -0.51737 -0.49958 -0.49147
1 1 C 1S 0.00528 -0.02337 0.00000 0.01382 0.00599
2 2S -0.01937 0.08434 0.00000 -0.05762 -0.03050
3 2PX 0.20311 0.00233 0.00000 0.17125 0.29607
4 2PY 0.00000 0.00000 0.33568 0.00000 0.00000
5 2PZ -0.07082 0.10219 0.00000 0.15562 -0.05507
6 2 C 1S -0.00740 0.00831 0.00000 -0.01029 0.00395
7 2S 0.02069 -0.02759 0.00000 0.03613 -0.00562
8 2PX 0.17159 -0.13436 0.00000 0.03811 -0.25084
9 2PY 0.00000 0.00000 0.29926 0.00000 0.00000
10 2PZ 0.11061 -0.12811 0.00000 -0.12045 0.03272
11 3 C 1S 0.01372 -0.00825 0.00000 0.00388 0.00003
12 2S -0.05121 0.03852 0.00000 -0.01084 -0.00183
13 2PX -0.22160 0.10917 0.00000 0.02184 0.29071
14 2PY 0.00000 0.00000 0.29844 0.00000 0.00000
15 2PZ -0.02526 0.19292 0.00000 0.06726 -0.05446
16 4 C 1S -0.00528 -0.02337 0.00000 -0.01382 0.00599
17 2S 0.01937 0.08434 0.00000 0.05762 -0.03050
18 2PX 0.20311 -0.00233 0.00000 0.17125 -0.29607
19 2PY 0.00000 0.00000 0.33568 0.00000 0.00000
20 2PZ -0.07082 -0.10219 0.00000 0.15562 0.05507
21 5 C 1S 0.00740 0.00831 0.00000 0.01029 0.00395
22 2S -0.02069 -0.02759 0.00000 -0.03613 -0.00562
23 2PX 0.17159 0.13436 0.00000 0.03811 0.25084
24 2PY 0.00000 0.00000 0.29926 0.00000 0.00000
25 2PZ 0.11061 0.12811 0.00000 -0.12045 -0.03272
26 6 H 1S -0.06170 0.00650 0.00000 -0.04067 0.24854
27 7 H 1S -0.03184 0.16920 0.00000 0.03927 -0.05700
28 8 H 1S 0.06170 0.00650 0.00000 0.04067 0.24854
29 9 C 1S 0.00230 0.02249 0.00000 0.00462 0.01375
30 2S 0.00812 -0.09255 0.00000 -0.02204 -0.05914
31 2PX -0.24326 0.18433 0.00000 -0.04489 0.18878
32 2PY 0.00000 0.00000 0.17837 0.00000 0.00000
33 2PZ 0.14143 -0.12989 0.00000 -0.26763 0.13037
34 10 C 1S 0.01309 -0.00952 0.00000 -0.00640 -0.00455
35 2S -0.02939 0.02260 0.00000 0.02312 0.00876
36 2PX 0.29650 -0.06859 0.00000 0.05487 -0.14938
37 2PY 0.00000 0.00000 0.08224 0.00000 0.00000
38 2PZ 0.01365 0.28739 0.00000 0.27078 -0.05840
39 11 H 1S 0.03713 -0.24304 0.00000 -0.24039 0.06607
40 12 H 1S 0.14127 -0.16650 0.00000 -0.25587 0.06918
41 13 H 1S 0.17974 0.11858 0.00000 0.21310 -0.14360
42 14 C 1S -0.00230 0.02249 0.00000 -0.00462 0.01375
43 2S -0.00812 -0.09255 0.00000 0.02204 -0.05914
44 2PX -0.24326 -0.18433 0.00000 -0.04489 -0.18878
45 2PY 0.00000 0.00000 0.17837 0.00000 0.00000
46 2PZ 0.14143 0.12989 0.00000 -0.26763 -0.13037
47 15 H 1S -0.14127 -0.16650 0.00000 0.25587 0.06918
48 16 C 1S -0.01309 -0.00952 0.00000 0.00640 -0.00455
49 2S 0.02939 0.02260 0.00000 -0.02312 0.00876
50 2PX 0.29650 0.06859 0.00000 0.05487 0.14938
51 2PY 0.00000 0.00000 0.08224 0.00000 0.00000
52 2PZ 0.01365 -0.28739 0.00000 0.27078 0.05840
53 17 H 1S -0.03713 -0.24304 0.00000 0.24039 0.06607
54 18 H 1S -0.17974 0.11858 0.00000 -0.21310 -0.14360
55 19 C 1S -0.01372 -0.00825 0.00000 -0.00388 0.00003
56 2S 0.05121 0.03852 0.00000 0.01084 -0.00183
57 2PX -0.22160 -0.10917 0.00000 0.02184 -0.29071
58 2PY 0.00000 0.00000 0.29844 0.00000 0.00000
59 2PZ -0.02526 -0.19292 0.00000 0.06726 0.05446
60 20 H 1S 0.03184 0.16920 0.00000 -0.03927 -0.05700
31 32 33 34 35
O O O O V
Eigenvalues -- -0.48111 -0.45085 -0.39102 -0.38882 -0.30053
1 1 C 1S 0.01076 0.00000 0.00000 0.00000 0.00000
2 2S -0.04802 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00548 0.00000 0.00000 0.00000 0.00000
4 2PY 0.00000 -0.36050 -0.00404 0.01250 0.37746
5 2PZ 0.29281 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.00348 0.00000 0.00000 0.00000 0.00000
7 2S 0.00830 0.00000 0.00000 0.00000 0.00000
8 2PX 0.01101 0.00000 0.00000 0.00000 0.00000
9 2PY 0.00000 -0.13424 0.45966 -0.19238 0.22904
10 2PZ -0.27832 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00626 0.00000 0.00000 0.00000 0.00000
12 2S -0.01519 0.00000 0.00000 0.00000 0.00000
13 2PX -0.01864 0.00000 0.00000 0.00000 0.00000
14 2PY 0.00000 0.12860 0.46164 -0.19511 -0.22341
15 2PZ 0.22420 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.01076 0.00000 0.00000 0.00000 0.00000
17 2S -0.04802 0.00000 0.00000 0.00000 0.00000
18 2PX -0.00548 0.00000 0.00000 0.00000 0.00000
19 2PY 0.00000 0.36050 0.00404 0.01250 -0.37746
20 2PZ -0.29281 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.00348 0.00000 0.00000 0.00000 0.00000
22 2S 0.00830 0.00000 0.00000 0.00000 0.00000
23 2PX -0.01101 0.00000 0.00000 0.00000 0.00000
24 2PY 0.00000 0.13424 -0.45966 -0.19238 -0.22904
25 2PZ 0.27832 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.13162 0.00000 0.00000 0.00000 0.00000
27 7 H 1S 0.23910 0.00000 0.00000 0.00000 0.00000
28 8 H 1S -0.13162 0.00000 0.00000 0.00000 0.00000
29 9 C 1S 0.00681 0.00000 0.00000 0.00000 0.00000
30 2S -0.02199 0.00000 0.00000 0.00000 0.00000
31 2PX 0.05287 0.00000 0.00000 0.00000 0.00000
32 2PY 0.00000 0.39019 0.00490 0.44631 0.25897
33 2PZ 0.19489 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.00520 0.00000 0.00000 0.00000 0.00000
35 2S -0.01986 0.00000 0.00000 0.00000 0.00000
36 2PX -0.01149 0.00000 0.00000 0.00000 0.00000
37 2PY 0.00000 0.23635 -0.00456 0.36997 0.38253
38 2PZ -0.15249 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.13961 0.00000 0.00000 0.00000 0.00000
40 12 H 1S 0.19471 0.00000 0.00000 0.00000 0.00000
41 13 H 1S -0.11509 0.00000 0.00000 0.00000 0.00000
42 14 C 1S 0.00681 0.00000 0.00000 0.00000 0.00000
43 2S -0.02199 0.00000 0.00000 0.00000 0.00000
44 2PX -0.05287 0.00000 0.00000 0.00000 0.00000
45 2PY 0.00000 -0.39019 -0.00490 0.44631 -0.25897
46 2PZ -0.19489 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.19471 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00520 0.00000 0.00000 0.00000 0.00000
49 2S -0.01986 0.00000 0.00000 0.00000 0.00000
50 2PX 0.01149 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 -0.23635 0.00456 0.36997 -0.38253
52 2PZ 0.15249 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.13961 0.00000 0.00000 0.00000 0.00000
54 18 H 1S -0.11509 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00626 0.00000 0.00000 0.00000 0.00000
56 2S -0.01519 0.00000 0.00000 0.00000 0.00000
57 2PX 0.01864 0.00000 0.00000 0.00000 0.00000
58 2PY 0.00000 -0.12860 -0.46164 -0.19511 0.22341
59 2PZ -0.22420 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.23910 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- -0.14705 -0.10316 -0.07372 -0.00823 0.07639
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
4 2PY -0.46198 -0.04087 0.03598 -0.48025 0.54242
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
7 2S 0.00000 0.00000 0.00000 0.00000 0.00000
8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 2PY 0.28106 -0.54824 -0.23698 0.19045 -0.46274
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
12 2S 0.00000 0.00000 0.00000 0.00000 0.00000
13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 2PY 0.21633 0.58680 0.24629 0.15454 0.46016
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
17 2S 0.00000 0.00000 0.00000 0.00000 0.00000
18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 2PY -0.46198 -0.04087 -0.03598 -0.48025 -0.54242
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
22 2S 0.00000 0.00000 0.00000 0.00000 0.00000
23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 2PY 0.28106 -0.54824 0.23698 0.19045 0.46274
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
27 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
28 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00000 0.00000 0.00000 0.00000
31 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 2PY -0.19385 0.00490 -0.49071 0.52772 0.29513
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 2PY 0.46631 0.01736 0.54646 -0.41022 -0.16984
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
40 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
41 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
45 2PY -0.19385 0.00490 0.49071 0.52772 -0.29513
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY 0.46631 0.01736 -0.54646 -0.41022 0.16984
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
56 2S 0.00000 0.00000 0.00000 0.00000 0.00000
57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 2PY 0.21633 0.58680 -0.24629 0.15454 -0.46016
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 0.14194 0.15096 0.18111 0.19812 0.22106
1 1 C 1S -0.07893 0.04746 -0.05824 0.03171 0.07323
2 2S 0.46641 -0.27768 0.33738 -0.19324 -0.44519
3 2PX -0.24191 0.08529 -0.48911 -0.14663 0.23187
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.19748 0.36004 -0.01132 0.07984 -0.25870
6 2 C 1S -0.04057 -0.01927 0.01396 -0.01985 -0.12940
7 2S 0.24567 0.11334 -0.08009 0.12657 0.79822
8 2PX -0.16187 -0.03303 -0.38848 -0.28458 0.02184
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.15341 0.26911 0.16194 0.06373 -0.10108
11 3 C 1S -0.02265 0.01488 -0.02486 -0.07711 0.06344
12 2S 0.13911 -0.08490 0.14911 0.47476 -0.38930
13 2PX -0.08358 -0.08939 -0.31698 0.13170 0.22610
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.28445 0.33636 0.06879 0.02752 0.10474
16 4 C 1S -0.07893 -0.04746 0.05824 0.03171 0.07323
17 2S 0.46641 0.27768 -0.33738 -0.19324 -0.44519
18 2PX 0.24191 0.08529 -0.48911 0.14663 -0.23187
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.19748 0.36004 -0.01132 -0.07984 0.25870
21 5 C 1S -0.04057 0.01927 -0.01396 -0.01985 -0.12940
22 2S 0.24567 -0.11334 0.08009 0.12657 0.79822
23 2PX 0.16187 -0.03303 -0.38848 0.28458 -0.02184
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.15341 0.26911 0.16194 -0.06373 0.10108
26 6 H 1S -0.40021 -0.22660 -0.40618 -0.31321 -0.30686
27 7 H 1S -0.39117 -0.30666 -0.15154 -0.32031 0.12506
28 8 H 1S -0.40021 0.22660 0.40618 -0.31321 -0.30686
29 9 C 1S 0.05726 0.01563 -0.09865 0.05734 -0.03390
30 2S -0.32933 -0.09230 0.58131 -0.34584 0.20738
31 2PX 0.25413 0.13451 -0.31456 0.05658 -0.26944
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.36497 0.41011 -0.11468 -0.31486 0.06285
34 10 C 1S -0.03558 -0.00860 0.03260 -0.01720 -0.07975
35 2S 0.20361 0.05234 -0.18356 0.09607 0.50155
36 2PX 0.05271 0.01544 -0.02816 -0.09113 0.08508
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.18881 0.33857 -0.08362 -0.35365 -0.16598
39 11 H 1S 0.14085 0.31877 -0.01886 -0.37579 -0.40057
40 12 H 1S -0.13195 -0.37007 -0.25493 0.54962 -0.22748
41 13 H 1S -0.33375 -0.29665 0.21200 0.24413 -0.21575
42 14 C 1S 0.05726 -0.01563 0.09865 0.05734 -0.03390
43 2S -0.32933 0.09230 -0.58131 -0.34584 0.20738
44 2PX -0.25413 0.13451 -0.31456 -0.05658 0.26944
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.36497 0.41011 -0.11468 0.31486 -0.06285
47 15 H 1S -0.13195 0.37007 0.25493 0.54962 -0.22748
48 16 C 1S -0.03558 0.00860 -0.03260 -0.01720 -0.07975
49 2S 0.20361 -0.05234 0.18356 0.09607 0.50155
50 2PX -0.05271 0.01544 -0.02816 0.09113 -0.08508
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.18881 0.33857 -0.08362 0.35365 0.16598
53 17 H 1S 0.14085 -0.31877 0.01886 -0.37579 -0.40057
54 18 H 1S -0.33375 0.29665 -0.21200 0.24413 -0.21575
55 19 C 1S -0.02265 -0.01488 0.02486 -0.07711 0.06344
56 2S 0.13911 0.08490 -0.14911 0.47476 -0.38930
57 2PX 0.08358 -0.08939 -0.31698 -0.13170 -0.22610
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.28445 0.33636 0.06879 -0.02752 -0.10474
60 20 H 1S -0.39117 0.30666 0.15154 -0.32031 0.12506
46 47 48 49 50
V V V V V
Eigenvalues -- 0.22638 0.24293 0.24658 0.26928 0.29046
1 1 C 1S 0.08734 0.00848 -0.12019 0.05695 -0.02326
2 2S -0.52262 -0.06058 0.73771 -0.34459 0.14664
3 2PX -0.04866 -0.12243 0.16121 -0.17659 0.13563
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.17251 -0.16316 -0.00788 0.12955 -0.28664
6 2 C 1S -0.10843 0.01876 0.03134 -0.04691 -0.08707
7 2S 0.65945 -0.12525 -0.19888 0.28503 0.55699
8 2PX -0.19462 0.04049 0.14105 -0.11780 0.14374
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.11273 -0.25409 0.34743 0.08243 0.11385
11 3 C 1S 0.08504 0.03606 0.10608 0.05927 0.08581
12 2S -0.50899 -0.22683 -0.66391 -0.36654 -0.54690
13 2PX -0.04072 -0.15731 -0.22181 -0.20974 0.08359
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.14216 -0.36226 -0.04005 0.06884 0.18038
16 4 C 1S -0.08734 -0.00848 -0.12019 -0.05695 -0.02326
17 2S 0.52262 0.06058 0.73771 0.34459 0.14664
18 2PX -0.04866 -0.12243 -0.16121 -0.17659 -0.13563
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.17251 -0.16316 0.00788 0.12955 0.28664
21 5 C 1S 0.10843 -0.01876 0.03134 0.04691 -0.08707
22 2S -0.65945 0.12525 -0.19888 -0.28503 0.55699
23 2PX -0.19462 0.04049 -0.14105 -0.11780 -0.14374
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.11273 -0.25409 -0.34743 0.08243 -0.11385
26 6 H 1S -0.42939 0.19175 0.08141 -0.35607 -0.26104
27 7 H 1S 0.43089 0.49560 0.34543 0.10296 0.10251
28 8 H 1S 0.42939 -0.19175 0.08141 0.35607 -0.26104
29 9 C 1S 0.02090 -0.07364 0.08353 0.06917 0.02624
30 2S -0.13247 0.46679 -0.50751 -0.42176 -0.19018
31 2PX 0.15050 -0.12467 0.05203 -0.11995 0.09116
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ -0.07364 0.23767 -0.08246 -0.05384 -0.03689
34 10 C 1S 0.06911 -0.03290 -0.07506 -0.12664 0.08659
35 2S -0.43293 0.21299 0.45902 0.79654 -0.55257
36 2PX -0.13427 0.30449 -0.01017 0.07182 -0.43896
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.17165 0.16185 -0.10126 -0.15932 -0.00260
39 11 H 1S 0.37035 0.02444 -0.32960 -0.59124 0.37447
40 12 H 1S 0.13138 -0.49454 0.34537 0.25569 0.09860
41 13 H 1S 0.21973 -0.42877 -0.17627 -0.35523 0.57370
42 14 C 1S -0.02090 0.07364 0.08353 -0.06917 0.02624
43 2S 0.13247 -0.46679 -0.50751 0.42176 -0.19018
44 2PX 0.15050 -0.12467 -0.05203 -0.11995 -0.09116
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.07364 0.23767 0.08246 -0.05384 0.03689
47 15 H 1S -0.13138 0.49454 0.34537 -0.25569 0.09860
48 16 C 1S -0.06911 0.03290 -0.07506 0.12664 0.08659
49 2S 0.43293 -0.21299 0.45902 -0.79654 -0.55257
50 2PX -0.13427 0.30449 0.01017 0.07182 0.43896
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.17165 0.16185 0.10126 -0.15932 0.00260
53 17 H 1S -0.37035 -0.02444 -0.32960 0.59124 0.37447
54 18 H 1S -0.21973 0.42877 -0.17627 0.35523 0.57370
55 19 C 1S -0.08504 -0.03606 0.10608 -0.05927 0.08581
56 2S 0.50899 0.22683 -0.66391 0.36654 -0.54690
57 2PX -0.04072 -0.15731 0.22181 -0.20974 -0.08359
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.14216 -0.36226 0.04005 0.06884 -0.18038
60 20 H 1S -0.43089 -0.49560 0.34543 -0.10296 0.10251
51 52 53 54 55
V V V V V
Eigenvalues -- 0.32423 0.34723 0.38109 0.40111 0.42990
1 1 C 1S -0.05140 0.00075 0.00035 -0.06150 -0.08069
2 2S 0.35247 -0.01306 -0.00792 0.42636 0.55007
3 2PX 0.52724 0.27519 0.02773 0.03603 -0.09665
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.35238 -0.48476 -0.15768 -0.19959 0.17082
6 2 C 1S 0.03835 -0.04225 0.01244 -0.08645 0.03586
7 2S -0.25077 0.29312 -0.07235 0.59331 -0.24067
8 2PX -0.18317 -0.37946 0.52963 0.26320 -0.00844
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.28719 -0.32530 -0.34603 0.49553 0.35393
11 3 C 1S 0.00196 -0.09607 -0.01140 0.04623 0.00238
12 2S -0.01622 0.64579 0.06668 -0.31392 -0.02696
13 2PX -0.27662 0.10668 -0.03388 0.74101 0.12555
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.37997 0.10185 0.56440 0.05853 -0.21617
16 4 C 1S -0.05140 -0.00075 0.00035 0.06150 0.08069
17 2S 0.35247 0.01306 -0.00792 -0.42636 -0.55007
18 2PX -0.52724 0.27519 -0.02773 0.03603 -0.09665
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ -0.35238 -0.48476 0.15768 -0.19959 0.17082
21 5 C 1S 0.03835 0.04225 0.01244 0.08645 -0.03586
22 2S -0.25077 -0.29312 -0.07235 -0.59331 0.24067
23 2PX 0.18317 -0.37946 -0.52963 0.26320 -0.00844
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ -0.28719 -0.32530 0.34603 0.49553 0.35393
26 6 H 1S -0.12183 -0.25900 0.55214 -0.26981 -0.00600
27 7 H 1S -0.30151 -0.35106 -0.49698 0.10943 0.13975
28 8 H 1S -0.12183 0.25900 0.55214 0.26981 0.00600
29 9 C 1S -0.08711 -0.02218 0.04637 -0.05847 0.03131
30 2S 0.56661 0.16723 -0.31786 0.40010 -0.23113
31 2PX -0.06414 0.14012 -0.18908 -0.00607 -0.31184
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.10473 -0.18235 0.05383 0.05300 -0.47184
34 10 C 1S 0.02921 -0.00419 -0.04335 0.00187 -0.02075
35 2S -0.18313 0.01482 0.29556 -0.00945 0.14474
36 2PX 0.03889 0.44019 -0.25186 0.19137 0.03343
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ -0.32029 0.14617 -0.03434 -0.16043 0.60395
39 11 H 1S -0.17240 0.01743 -0.16295 -0.18905 0.38320
40 12 H 1S -0.32301 0.13057 0.08636 -0.22297 0.38990
41 13 H 1S 0.24492 -0.37924 0.05358 -0.02735 -0.37360
42 14 C 1S -0.08711 0.02218 0.04637 0.05847 -0.03131
43 2S 0.56661 -0.16723 -0.31786 -0.40010 0.23113
44 2PX 0.06414 0.14012 0.18908 -0.00607 -0.31184
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.10473 -0.18235 -0.05383 0.05300 -0.47184
47 15 H 1S -0.32301 -0.13057 0.08636 0.22297 -0.38990
48 16 C 1S 0.02921 0.00419 -0.04335 -0.00187 0.02075
49 2S -0.18313 -0.01482 0.29556 0.00945 -0.14474
50 2PX -0.03889 0.44019 0.25186 0.19137 0.03343
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.32029 0.14617 0.03434 -0.16043 0.60395
53 17 H 1S -0.17240 -0.01743 -0.16295 0.18905 -0.38320
54 18 H 1S 0.24492 0.37924 0.05358 0.02735 0.37360
55 19 C 1S 0.00196 0.09607 -0.01140 -0.04623 -0.00238
56 2S -0.01622 -0.64579 0.06668 0.31392 0.02696
57 2PX 0.27662 0.10668 0.03388 0.74101 0.12555
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.37997 0.10185 -0.56440 0.05853 -0.21617
60 20 H 1S -0.30151 0.35106 -0.49698 -0.10943 -0.13975
56 57 58 59 60
V V V V V
Eigenvalues -- 0.44071 0.48146 0.51139 0.57192 0.58519
1 1 C 1S -0.01539 -0.01851 0.02168 0.00568 0.04173
2 2S 0.09464 0.11867 -0.15309 -0.03731 -0.31344
3 2PX -0.21604 -0.40191 -0.29553 -0.29524 -0.53676
4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ -0.22221 -0.02281 0.35285 0.62532 -0.39558
6 2 C 1S 0.03401 -0.01327 0.01960 0.00465 -0.05332
7 2S -0.23407 0.09766 -0.14649 -0.03228 0.39161
8 2PX -0.26035 0.40605 0.19106 0.22423 0.54337
9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 2PZ -0.26748 0.13167 0.10147 0.55630 -0.32601
11 3 C 1S -0.02519 0.01855 0.04529 -0.00526 0.04701
12 2S 0.17892 -0.13282 -0.32805 0.03713 -0.34301
13 2PX -0.30897 0.38059 -0.19083 0.58665 0.01546
14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 2PZ -0.35967 0.02095 0.14542 -0.02216 0.61443
16 4 C 1S -0.01539 -0.01851 -0.02168 0.00568 -0.04173
17 2S 0.09464 0.11867 0.15309 -0.03731 0.31344
18 2PX 0.21604 0.40191 -0.29553 0.29524 -0.53676
19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.22221 0.02281 0.35285 -0.62532 -0.39558
21 5 C 1S 0.03401 -0.01327 -0.01960 0.00465 0.05332
22 2S -0.23407 0.09766 0.14649 -0.03228 -0.39161
23 2PX 0.26035 -0.40605 0.19106 -0.22423 0.54337
24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 2PZ 0.26748 -0.13167 0.10147 -0.55630 -0.32601
26 6 H 1S 0.03578 0.20154 0.11655 -0.04812 0.29273
27 7 H 1S 0.20703 0.05565 0.01115 0.00986 -0.28805
28 8 H 1S 0.03578 0.20154 -0.11655 -0.04812 -0.29273
29 9 C 1S 0.03601 -0.04159 -0.05973 0.02629 -0.01018
30 2S -0.25714 0.32530 0.45576 -0.21153 0.05907
31 2PX -0.10344 0.64140 0.65226 -0.46176 -0.34478
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.56297 0.18735 -0.40589 0.28589 -0.15125
34 10 C 1S -0.03098 0.04617 0.07014 -0.04133 -0.01119
35 2S 0.22880 -0.34550 -0.52984 0.32348 0.09396
36 2PX -0.46713 0.36362 0.65417 -0.39866 -0.09702
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ -0.33880 -0.50634 -0.15842 0.12221 0.22174
39 11 H 1S -0.27731 -0.30064 -0.00677 0.03771 0.15149
40 12 H 1S -0.33463 -0.18481 0.18990 -0.16869 0.05336
41 13 H 1S 0.35472 0.15228 -0.10666 0.05260 -0.07160
42 14 C 1S 0.03601 -0.04159 0.05973 0.02629 0.01018
43 2S -0.25714 0.32530 -0.45576 -0.21153 -0.05907
44 2PX 0.10344 -0.64140 0.65226 0.46176 -0.34478
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.56297 -0.18735 -0.40589 -0.28589 -0.15125
47 15 H 1S -0.33463 -0.18481 -0.18990 -0.16869 -0.05336
48 16 C 1S -0.03098 0.04617 -0.07014 -0.04133 0.01119
49 2S 0.22880 -0.34550 0.52984 0.32348 -0.09396
50 2PX 0.46713 -0.36362 0.65417 0.39866 -0.09702
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.33880 0.50634 -0.15842 -0.12221 0.22174
53 17 H 1S -0.27731 -0.30064 0.00677 0.03771 -0.15149
54 18 H 1S 0.35472 0.15228 0.10666 0.05260 0.07160
55 19 C 1S -0.02519 0.01855 -0.04529 -0.00526 -0.04701
56 2S 0.17892 -0.13282 0.32805 0.03713 0.34301
57 2PX 0.30897 -0.38059 -0.19083 -0.58665 0.01546
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.35967 -0.02095 0.14542 0.02216 0.61443
60 20 H 1S 0.20703 0.05565 -0.01115 0.00986 0.28805
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03427
2 2S -0.10872 0.44378
3 2PX 0.00070 -0.00904 0.31628
4 2PY 0.00000 0.00000 0.00000 0.42185
5 2PZ 0.00008 -0.00521 0.00019 0.00000 0.31283
6 2 C 1S 0.01202 -0.03127 0.00131 0.00000 -0.05595
7 2S -0.03061 0.03758 -0.00473 0.00000 0.13980
8 2PX 0.00007 0.00211 0.01216 0.00000 0.00367
9 2PY 0.00000 0.00000 0.00000 0.23609 0.00000
10 2PZ 0.05557 -0.14366 0.00668 0.00000 -0.23827
11 3 C 1S -0.00222 0.00690 0.00436 0.00000 0.00988
12 2S 0.00648 -0.01520 -0.01945 0.00000 -0.03352
13 2PX -0.00706 0.02362 0.01626 0.00000 0.02787
14 2PY 0.00000 0.00000 0.00000 -0.01904 0.00000
15 2PZ -0.01075 0.04306 0.00560 0.00000 0.04233
16 4 C 1S -0.00202 0.00710 0.00535 0.00000 0.00326
17 2S 0.00710 -0.02493 -0.01996 0.00000 -0.01236
18 2PX -0.00535 0.01996 0.00858 0.00000 0.02252
19 2PY 0.00000 0.00000 0.00000 -0.15816 0.00000
20 2PZ -0.00326 0.01236 0.02252 0.00000 -0.01589
21 5 C 1S -0.00220 0.00676 0.01102 0.00000 -0.00077
22 2S 0.00641 -0.01493 -0.03949 0.00000 -0.00128
23 2PX -0.01264 0.04816 0.05164 0.00000 -0.01219
24 2PY 0.00000 0.00000 0.00000 -0.01851 0.00000
25 2PZ -0.00105 0.00006 0.00953 0.00000 0.00817
26 6 H 1S 0.01271 -0.04856 0.02776 0.00000 -0.05794
27 7 H 1S -0.00874 0.03451 0.00020 0.00000 0.04852
28 8 H 1S -0.00873 0.03457 0.04329 0.00000 -0.02265
29 9 C 1S -0.00002 0.00026 -0.00030 0.00000 0.00018
30 2S 0.00056 -0.00266 -0.00054 0.00000 -0.00161
31 2PX 0.00045 -0.00159 -0.00212 0.00000 -0.00112
32 2PY 0.00000 0.00000 0.00000 0.00270 0.00000
33 2PZ 0.00093 -0.00393 -0.00211 0.00000 -0.00278
34 10 C 1S -0.00015 0.00060 0.00063 0.00000 -0.00007
35 2S 0.00052 -0.00204 -0.00241 0.00000 0.00039
36 2PX -0.00003 0.00038 -0.00060 0.00000 0.00142
37 2PY 0.00000 0.00000 0.00000 0.08117 0.00000
38 2PZ -0.00099 0.00440 0.00420 0.00000 -0.00164
39 11 H 1S 0.00054 -0.00276 -0.00089 0.00000 -0.00034
40 12 H 1S 0.00053 -0.00277 -0.00248 0.00000 0.00188
41 13 H 1S -0.00072 0.00321 0.00238 0.00000 0.00047
42 14 C 1S 0.01064 -0.02930 0.04447 0.00000 0.02789
43 2S -0.02858 0.04630 -0.12107 0.00000 -0.07250
44 2PX -0.04246 0.11598 -0.15963 0.00000 -0.10079
45 2PY 0.00000 0.00000 0.00000 0.09350 0.00000
46 2PZ -0.03211 0.09821 -0.12434 0.00000 -0.07163
47 15 H 1S 0.01412 -0.05795 0.04002 0.00000 0.05134
48 16 C 1S -0.00236 0.00772 -0.01133 0.00000 -0.00112
49 2S 0.00642 -0.01785 0.03803 0.00000 -0.00175
50 2PX 0.01153 -0.04520 0.05131 0.00000 0.01529
51 2PY 0.00000 0.00000 0.00000 -0.03965 0.00000
52 2PZ 0.00449 -0.02315 0.00758 0.00000 0.00732
53 17 H 1S 0.00727 -0.03106 0.03253 0.00000 0.01441
54 18 H 1S -0.01079 0.04541 -0.04900 0.00000 -0.02443
55 19 C 1S 0.01197 -0.03137 -0.04933 0.00000 0.02683
56 2S -0.03057 0.03854 0.12320 0.00000 -0.06793
57 2PX 0.04885 -0.12579 -0.18032 0.00000 0.10599
58 2PY 0.00000 0.00000 0.00000 0.23545 0.00000
59 2PZ -0.02665 0.07280 0.10529 0.00000 -0.04809
60 20 H 1S 0.01296 -0.04996 -0.03848 0.00000 0.05121
6 7 8 9 10
6 2 C 1S 1.03360
7 2S -0.10341 0.41899
8 2PX 0.00414 -0.02196 0.32386
9 2PY 0.00000 0.00000 0.00000 0.38237
10 2PZ -0.00298 0.01425 -0.01319 0.00000 0.29634
11 3 C 1S 0.01264 -0.03289 -0.05072 0.00000 -0.02759
12 2S -0.03281 0.04220 0.13088 0.00000 0.06530
13 2PX 0.04851 -0.12065 -0.16859 0.00000 -0.10248
14 2PY 0.00000 0.00000 0.00000 0.26480 0.00000
15 2PZ 0.03175 -0.08516 -0.11088 0.00000 -0.05403
16 4 C 1S -0.00220 0.00641 0.01264 0.00000 0.00105
17 2S 0.00676 -0.01493 -0.04816 0.00000 -0.00006
18 2PX -0.01102 0.03949 0.05164 0.00000 0.00953
19 2PY 0.00000 0.00000 0.00000 -0.01851 0.00000
20 2PZ 0.00077 0.00128 -0.01219 0.00000 0.00817
21 5 C 1S -0.00205 0.00693 0.00510 0.00000 -0.00305
22 2S 0.00693 -0.02311 -0.01843 0.00000 0.01145
23 2PX -0.00510 0.01843 0.00949 0.00000 -0.01862
24 2PY 0.00000 0.00000 0.00000 -0.16099 0.00000
25 2PZ 0.00305 -0.01145 -0.01862 0.00000 -0.01414
26 6 H 1S -0.05729 0.14959 -0.23464 0.00000 0.13264
27 7 H 1S 0.01380 -0.05164 -0.02842 0.00000 -0.04841
28 8 H 1S -0.00101 0.00342 0.00287 0.00000 0.00068
29 9 C 1S 0.00164 -0.00606 -0.00751 0.00000 -0.00388
30 2S -0.00651 0.02266 0.03208 0.00000 0.01609
31 2PX 0.00630 -0.02527 -0.02805 0.00000 -0.01596
32 2PY 0.00000 0.00000 0.00000 -0.01826 0.00000
33 2PZ 0.00209 -0.00729 -0.01362 0.00000 -0.00543
34 10 C 1S -0.00065 0.00255 0.00288 0.00000 0.00121
35 2S 0.00245 -0.00906 -0.01179 0.00000 -0.00430
36 2PX -0.00290 0.01222 0.01277 0.00000 0.00650
37 2PY 0.00000 0.00000 0.00000 -0.00150 0.00000
38 2PZ 0.00045 -0.00132 -0.00328 0.00000 -0.00088
39 11 H 1S 0.00042 -0.00154 -0.00260 0.00000 -0.00082
40 12 H 1S -0.00110 0.00356 0.00461 0.00000 -0.00159
41 13 H 1S -0.00170 0.00709 0.00834 0.00000 0.00397
42 14 C 1S -0.00240 0.00793 -0.00640 0.00000 -0.00882
43 2S 0.00793 -0.02331 0.02775 0.00000 0.03072
44 2PX 0.00566 -0.01922 0.01512 0.00000 0.02768
45 2PY 0.00000 0.00000 0.00000 -0.01854 0.00000
46 2PZ 0.01090 -0.04336 0.01199 0.00000 0.04102
47 15 H 1S -0.00814 0.03219 -0.00261 0.00000 -0.04225
48 16 C 1S -0.00144 0.00487 -0.00394 0.00000 -0.00194
49 2S 0.00482 -0.01648 0.01466 0.00000 0.00808
50 2PX 0.00293 -0.01101 0.00134 0.00000 0.01274
51 2PY 0.00000 0.00000 0.00000 -0.09540 0.00000
52 2PZ 0.00332 -0.01233 0.02000 0.00000 -0.01166
53 17 H 1S 0.00141 -0.00367 0.00659 0.00000 -0.01365
54 18 H 1S -0.00113 0.00397 -0.00789 0.00000 0.00722
55 19 C 1S -0.00243 0.00805 0.00559 0.00000 -0.01097
56 2S 0.00799 -0.02155 -0.02469 0.00000 0.04022
57 2PX -0.00706 0.02411 0.01915 0.00000 -0.03364
58 2PY 0.00000 0.00000 0.00000 -0.04394 0.00000
59 2PZ 0.00993 -0.04008 -0.00668 0.00000 0.03985
60 20 H 1S -0.00849 0.03248 0.00367 0.00000 -0.04678
11 12 13 14 15
11 3 C 1S 1.03374
12 2S -0.10407 0.42161
13 2PX 0.00026 -0.00023 0.29080
14 2PY 0.00000 0.00000 0.00000 0.37861
15 2PZ -0.00544 0.02812 0.00468 0.00000 0.32868
16 4 C 1S 0.01197 -0.03057 -0.04885 0.00000 0.02665
17 2S -0.03137 0.03854 0.12579 0.00000 -0.07280
18 2PX 0.04933 -0.12320 -0.18032 0.00000 0.10529
19 2PY 0.00000 0.00000 0.00000 0.23545 0.00000
20 2PZ -0.02683 0.06793 0.10599 0.00000 -0.04809
21 5 C 1S -0.00243 0.00799 0.00706 0.00000 -0.00993
22 2S 0.00805 -0.02155 -0.02411 0.00000 0.04008
23 2PX -0.00559 0.02469 0.01915 0.00000 -0.00668
24 2PY 0.00000 0.00000 0.00000 -0.04394 0.00000
25 2PZ 0.01097 -0.04022 -0.03364 0.00000 0.03985
26 6 H 1S 0.01382 -0.05168 0.05606 0.00000 0.00218
27 7 H 1S -0.05721 0.15022 -0.00568 0.00000 0.26932
28 8 H 1S -0.00855 0.03264 0.04028 0.00000 -0.02575
29 9 C 1S -0.00304 0.01107 0.01191 0.00000 0.00279
30 2S 0.01175 -0.03929 -0.04988 0.00000 -0.01386
31 2PX -0.01202 0.04719 0.04546 0.00000 -0.00328
32 2PY 0.00000 0.00000 0.00000 -0.01520 0.00000
33 2PZ 0.00094 -0.00703 0.01279 0.00000 -0.00884
34 10 C 1S 0.00162 -0.00614 -0.00622 0.00000 0.00101
35 2S -0.00579 0.02025 0.02444 0.00000 -0.00277
36 2PX 0.00713 -0.02903 -0.02747 0.00000 0.00786
37 2PY 0.00000 0.00000 0.00000 -0.09916 0.00000
38 2PZ -0.00167 0.00636 0.00744 0.00000 0.00155
39 11 H 1S 0.00008 -0.00157 0.00361 0.00000 -0.00420
40 12 H 1S 0.00654 -0.02502 -0.02182 0.00000 0.00167
41 13 H 1S 0.00268 -0.01094 -0.01402 0.00000 0.00692
42 14 C 1S 0.00142 -0.00506 0.00617 0.00000 0.00446
43 2S -0.00529 0.01761 -0.02498 0.00000 -0.01836
44 2PX -0.00505 0.01904 -0.02371 0.00000 -0.01687
45 2PY 0.00000 0.00000 0.00000 -0.02326 0.00000
46 2PZ -0.00519 0.02118 -0.02226 0.00000 -0.01328
47 15 H 1S 0.00322 -0.01310 0.01270 0.00000 0.01040
48 16 C 1S 0.00036 -0.00119 0.00104 0.00000 0.00079
49 2S -0.00141 0.00459 -0.00454 0.00000 -0.00336
50 2PX -0.00003 -0.00056 0.00245 0.00000 -0.00142
51 2PY 0.00000 0.00000 0.00000 0.00069 0.00000
52 2PZ -0.00134 0.00502 -0.00570 0.00000 -0.00270
53 17 H 1S 0.00037 -0.00126 0.00395 0.00000 0.00110
54 18 H 1S -0.00028 0.00150 -0.00244 0.00000 -0.00100
55 19 C 1S -0.00211 0.00718 0.00034 0.00000 -0.00617
56 2S 0.00718 -0.02403 -0.00157 0.00000 0.02275
57 2PX -0.00034 0.00157 -0.02566 0.00000 -0.00050
58 2PY 0.00000 0.00000 0.00000 -0.15826 0.00000
59 2PZ 0.00617 -0.02275 -0.00050 0.00000 0.02038
60 20 H 1S -0.00115 0.00398 -0.00199 0.00000 -0.00280
16 17 18 19 20
16 4 C 1S 1.03427
17 2S -0.10872 0.44378
18 2PX -0.00070 0.00904 0.31628
19 2PY 0.00000 0.00000 0.00000 0.42185
20 2PZ -0.00008 0.00521 0.00019 0.00000 0.31283
21 5 C 1S 0.01202 -0.03127 -0.00131 0.00000 0.05595
22 2S -0.03061 0.03758 0.00473 0.00000 -0.13980
23 2PX -0.00007 -0.00211 0.01216 0.00000 0.00367
24 2PY 0.00000 0.00000 0.00000 0.23609 0.00000
25 2PZ -0.05557 0.14366 0.00668 0.00000 -0.23827
26 6 H 1S -0.00873 0.03457 -0.04329 0.00000 0.02265
27 7 H 1S 0.01296 -0.04996 0.03848 0.00000 -0.05121
28 8 H 1S 0.01271 -0.04856 -0.02776 0.00000 0.05794
29 9 C 1S 0.01064 -0.02930 -0.04447 0.00000 -0.02789
30 2S -0.02858 0.04630 0.12107 0.00000 0.07250
31 2PX 0.04246 -0.11598 -0.15963 0.00000 -0.10079
32 2PY 0.00000 0.00000 0.00000 0.09350 0.00000
33 2PZ 0.03211 -0.09821 -0.12434 0.00000 -0.07163
34 10 C 1S -0.00236 0.00772 0.01133 0.00000 0.00112
35 2S 0.00642 -0.01785 -0.03803 0.00000 0.00175
36 2PX -0.01153 0.04520 0.05131 0.00000 0.01529
37 2PY 0.00000 0.00000 0.00000 -0.03965 0.00000
38 2PZ -0.00449 0.02315 0.00758 0.00000 0.00732
39 11 H 1S 0.00727 -0.03106 -0.03253 0.00000 -0.01441
40 12 H 1S 0.01412 -0.05795 -0.04002 0.00000 -0.05134
41 13 H 1S -0.01079 0.04541 0.04900 0.00000 0.02443
42 14 C 1S -0.00002 0.00026 0.00030 0.00000 -0.00018
43 2S 0.00056 -0.00266 0.00054 0.00000 0.00161
44 2PX -0.00045 0.00159 -0.00212 0.00000 -0.00112
45 2PY 0.00000 0.00000 0.00000 0.00270 0.00000
46 2PZ -0.00093 0.00393 -0.00211 0.00000 -0.00278
47 15 H 1S 0.00053 -0.00277 0.00248 0.00000 -0.00188
48 16 C 1S -0.00015 0.00060 -0.00063 0.00000 0.00007
49 2S 0.00052 -0.00204 0.00241 0.00000 -0.00039
50 2PX 0.00003 -0.00038 -0.00060 0.00000 0.00142
51 2PY 0.00000 0.00000 0.00000 0.08117 0.00000
52 2PZ 0.00099 -0.00440 0.00420 0.00000 -0.00164
53 17 H 1S 0.00054 -0.00276 0.00089 0.00000 0.00034
54 18 H 1S -0.00072 0.00321 -0.00238 0.00000 -0.00047
55 19 C 1S -0.00222 0.00690 -0.00436 0.00000 -0.00988
56 2S 0.00648 -0.01520 0.01945 0.00000 0.03352
57 2PX 0.00706 -0.02362 0.01626 0.00000 0.02787
58 2PY 0.00000 0.00000 0.00000 -0.01904 0.00000
59 2PZ 0.01075 -0.04306 0.00560 0.00000 0.04233
60 20 H 1S -0.00874 0.03451 -0.00020 0.00000 -0.04852
21 22 23 24 25
21 5 C 1S 1.03360
22 2S -0.10341 0.41899
23 2PX -0.00414 0.02196 0.32386
24 2PY 0.00000 0.00000 0.00000 0.38237
25 2PZ 0.00298 -0.01425 -0.01319 0.00000 0.29634
26 6 H 1S -0.00101 0.00342 -0.00287 0.00000 -0.00068
27 7 H 1S -0.00849 0.03248 -0.00367 0.00000 0.04678
28 8 H 1S -0.05729 0.14959 0.23464 0.00000 -0.13264
29 9 C 1S -0.00240 0.00793 0.00640 0.00000 0.00882
30 2S 0.00793 -0.02331 -0.02775 0.00000 -0.03072
31 2PX -0.00566 0.01922 0.01512 0.00000 0.02768
32 2PY 0.00000 0.00000 0.00000 -0.01854 0.00000
33 2PZ -0.01090 0.04336 0.01199 0.00000 0.04102
34 10 C 1S -0.00144 0.00487 0.00394 0.00000 0.00194
35 2S 0.00482 -0.01648 -0.01466 0.00000 -0.00808
36 2PX -0.00293 0.01101 0.00134 0.00000 0.01274
37 2PY 0.00000 0.00000 0.00000 -0.09540 0.00000
38 2PZ -0.00332 0.01233 0.02000 0.00000 -0.01166
39 11 H 1S 0.00141 -0.00367 -0.00659 0.00000 0.01365
40 12 H 1S -0.00814 0.03219 0.00261 0.00000 0.04225
41 13 H 1S -0.00113 0.00397 0.00789 0.00000 -0.00722
42 14 C 1S 0.00164 -0.00606 0.00751 0.00000 0.00388
43 2S -0.00651 0.02266 -0.03208 0.00000 -0.01609
44 2PX -0.00630 0.02527 -0.02805 0.00000 -0.01596
45 2PY 0.00000 0.00000 0.00000 -0.01826 0.00000
46 2PZ -0.00209 0.00729 -0.01362 0.00000 -0.00543
47 15 H 1S -0.00110 0.00356 -0.00461 0.00000 0.00159
48 16 C 1S -0.00065 0.00255 -0.00288 0.00000 -0.00121
49 2S 0.00245 -0.00906 0.01179 0.00000 0.00430
50 2PX 0.00290 -0.01222 0.01277 0.00000 0.00650
51 2PY 0.00000 0.00000 0.00000 -0.00150 0.00000
52 2PZ -0.00045 0.00132 -0.00328 0.00000 -0.00088
53 17 H 1S 0.00042 -0.00154 0.00260 0.00000 0.00082
54 18 H 1S -0.00170 0.00709 -0.00834 0.00000 -0.00397
55 19 C 1S 0.01264 -0.03289 0.05072 0.00000 0.02759
56 2S -0.03281 0.04220 -0.13088 0.00000 -0.06530
57 2PX -0.04851 0.12065 -0.16859 0.00000 -0.10248
58 2PY 0.00000 0.00000 0.00000 0.26480 0.00000
59 2PZ -0.03175 0.08516 -0.11088 0.00000 -0.05403
60 20 H 1S 0.01380 -0.05164 0.02842 0.00000 0.04841
26 27 28 29 30
26 6 H 1S 0.26913
27 7 H 1S -0.03680 0.26733
28 8 H 1S 0.00916 -0.02283 0.26913
29 9 C 1S 0.00280 0.00703 0.00550 1.03354
30 2S -0.01240 -0.02718 -0.02187 -0.10274 0.41580
31 2PX 0.01302 0.02436 0.01874 0.00034 -0.01524
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.00892 0.00703 0.02082 -0.00563 0.02769
34 10 C 1S -0.00150 -0.00129 0.00196 0.01400 -0.03452
35 2S 0.00611 0.00390 -0.00655 -0.03547 0.03685
36 2PX -0.00767 -0.00585 -0.00895 0.05929 -0.14339
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00165 -0.00181 0.00817 -0.01945 0.04286
39 11 H 1S 0.00233 0.00178 0.00328 0.01120 -0.03484
40 12 H 1S -0.00318 0.00758 0.00399 -0.05618 0.14652
41 13 H 1S -0.00536 -0.00450 -0.00348 0.01453 -0.04964
42 14 C 1S 0.00550 0.00290 0.00280 0.00033 -0.00158
43 2S -0.02187 -0.01175 -0.01240 -0.00158 0.00713
44 2PX -0.01874 -0.01248 -0.01302 -0.00115 0.00551
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.02082 -0.01145 -0.00892 -0.00062 0.00311
47 15 H 1S 0.00399 0.01137 -0.00318 0.00022 -0.00100
48 16 C 1S 0.00196 0.00007 -0.00150 0.00001 -0.00002
49 2S -0.00655 -0.00088 0.00611 -0.00004 0.00008
50 2PX 0.00895 -0.00132 0.00767 0.00027 -0.00129
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00817 0.00293 -0.00165 -0.00045 0.00201
53 17 H 1S 0.00328 0.00373 0.00233 0.00005 -0.00017
54 18 H 1S -0.00348 -0.00318 -0.00536 -0.00005 0.00034
55 19 C 1S -0.00855 -0.00115 0.01382 0.00142 -0.00529
56 2S 0.03264 0.00398 -0.05168 -0.00506 0.01761
57 2PX -0.04028 0.00199 -0.05606 -0.00617 0.02498
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.02575 0.00280 -0.00218 -0.00446 0.01836
60 20 H 1S -0.02283 0.00851 -0.03680 0.00290 -0.01175
31 32 33 34 35
31 2PX 0.28722
32 2PY 0.00000 0.34856
33 2PZ -0.01259 0.00000 0.32327
34 10 C 1S -0.05481 0.00000 0.02438 1.03541
35 2S 0.12669 0.00000 -0.06430 -0.11054 0.44501
36 2PX -0.19393 0.00000 0.08995 -0.00504 0.03369
37 2PY 0.00000 0.37865 0.00000 0.00000 0.00000
38 2PZ 0.07959 0.00000 -0.01813 0.00126 -0.00846
39 11 H 1S -0.04235 0.00000 0.05099 -0.05413 0.13766
40 12 H 1S -0.04144 0.00000 0.26983 0.01405 -0.04961
41 13 H 1S -0.04988 0.00000 -0.00910 -0.05532 0.14461
42 14 C 1S 0.00115 0.00000 0.00062 0.00001 -0.00004
43 2S -0.00551 0.00000 -0.00311 -0.00002 0.00008
44 2PX -0.00370 0.00000 -0.00159 -0.00007 0.00031
45 2PY 0.00000 0.00907 0.00000 0.00000 0.00000
46 2PZ -0.00159 0.00000 -0.00026 0.00001 -0.00015
47 15 H 1S 0.00040 0.00000 -0.00030 -0.00012 0.00051
48 16 C 1S 0.00007 0.00000 -0.00001 -0.00006 0.00024
49 2S -0.00031 0.00000 0.00015 0.00024 -0.00098
50 2PX 0.00109 0.00000 0.00079 0.00011 -0.00052
51 2PY 0.00000 0.00062 0.00000 0.00000 0.00000
52 2PZ -0.00194 0.00000 -0.00138 0.00014 -0.00059
53 17 H 1S 0.00016 0.00000 -0.00037 0.00001 -0.00011
54 18 H 1S 0.00008 0.00000 0.00023 -0.00014 0.00059
55 19 C 1S 0.00505 0.00000 0.00519 0.00036 -0.00141
56 2S -0.01904 0.00000 -0.02118 -0.00119 0.00459
57 2PX -0.02371 0.00000 -0.02226 -0.00104 0.00454
58 2PY 0.00000 -0.02326 0.00000 0.00000 0.00000
59 2PZ -0.01687 0.00000 -0.01328 -0.00079 0.00336
60 20 H 1S 0.01248 0.00000 0.01145 0.00007 -0.00088
36 37 38 39 40
36 2PX 0.32203
37 2PY 0.00000 0.46368
38 2PZ 0.01344 0.00000 0.34673
39 11 H 1S 0.04688 0.00000 -0.26992 0.26286
40 12 H 1S 0.03562 0.00000 -0.05251 0.06754 0.27329
41 13 H 1S 0.20386 0.00000 0.17706 -0.07093 -0.04506
42 14 C 1S -0.00027 0.00000 0.00045 0.00005 0.00022
43 2S 0.00129 0.00000 -0.00201 -0.00017 -0.00100
44 2PX 0.00109 0.00000 -0.00194 -0.00016 -0.00040
45 2PY 0.00000 0.00062 0.00000 0.00000 0.00000
46 2PZ 0.00079 0.00000 -0.00138 0.00037 0.00030
47 15 H 1S -0.00028 0.00000 -0.00018 -0.00005 0.00014
48 16 C 1S -0.00011 0.00000 -0.00014 0.00001 -0.00012
49 2S 0.00052 0.00000 0.00059 -0.00011 0.00051
50 2PX -0.00034 0.00000 0.00081 0.00021 0.00028
51 2PY 0.00000 -0.04607 0.00000 0.00000 0.00000
52 2PZ 0.00081 0.00000 -0.00037 -0.00022 0.00018
53 17 H 1S -0.00021 0.00000 0.00022 -0.00016 -0.00005
54 18 H 1S -0.00012 0.00000 -0.00061 0.00014 -0.00015
55 19 C 1S 0.00003 0.00000 0.00134 0.00037 0.00322
56 2S 0.00056 0.00000 -0.00502 -0.00126 -0.01310
57 2PX 0.00245 0.00000 -0.00570 -0.00395 -0.01270
58 2PY 0.00000 0.00069 0.00000 0.00000 0.00000
59 2PZ -0.00142 0.00000 -0.00270 -0.00110 -0.01040
60 20 H 1S 0.00132 0.00000 -0.00293 0.00373 0.01137
41 42 43 44 45
41 13 H 1S 0.25322
42 14 C 1S -0.00005 1.03354
43 2S 0.00034 -0.10274 0.41580
44 2PX -0.00008 -0.00034 0.01524 0.28722
45 2PY 0.00000 0.00000 0.00000 0.00000 0.34856
46 2PZ -0.00023 0.00563 -0.02769 -0.01259 0.00000
47 15 H 1S -0.00015 -0.05618 0.14652 0.04144 0.00000
48 16 C 1S -0.00014 0.01400 -0.03452 0.05481 0.00000
49 2S 0.00059 -0.03547 0.03685 -0.12669 0.00000
50 2PX 0.00012 -0.05929 0.14339 -0.19393 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.37865
52 2PZ 0.00061 0.01945 -0.04286 0.07959 0.00000
53 17 H 1S 0.00014 0.01120 -0.03484 0.04235 0.00000
54 18 H 1S -0.00047 0.01453 -0.04964 0.04988 0.00000
55 19 C 1S -0.00028 -0.00304 0.01175 0.01202 0.00000
56 2S 0.00150 0.01107 -0.03929 -0.04719 0.00000
57 2PX 0.00244 -0.01191 0.04988 0.04546 0.00000
58 2PY 0.00000 0.00000 0.00000 0.00000 -0.01520
59 2PZ 0.00100 -0.00279 0.01386 -0.00328 0.00000
60 20 H 1S -0.00318 0.00703 -0.02718 -0.02436 0.00000
46 47 48 49 50
46 2PZ 0.32327
47 15 H 1S -0.26983 0.27329
48 16 C 1S -0.02438 0.01405 1.03541
49 2S 0.06430 -0.04961 -0.11054 0.44501
50 2PX 0.08995 -0.03562 0.00504 -0.03369 0.32203
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.01813 0.05251 -0.00126 0.00846 0.01344
53 17 H 1S -0.05099 0.06754 -0.05413 0.13766 -0.04688
54 18 H 1S 0.00910 -0.04506 -0.05532 0.14461 -0.20386
55 19 C 1S -0.00094 0.00654 0.00162 -0.00579 -0.00713
56 2S 0.00703 -0.02502 -0.00614 0.02025 0.02903
57 2PX 0.01279 0.02182 0.00622 -0.02444 -0.02747
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.00884 -0.00167 -0.00101 0.00277 0.00786
60 20 H 1S -0.00703 0.00758 -0.00129 0.00390 0.00585
51 52 53 54 55
51 2PY 0.46368
52 2PZ 0.00000 0.34673
53 17 H 1S 0.00000 0.26992 0.26286
54 18 H 1S 0.00000 -0.17706 -0.07093 0.25322
55 19 C 1S 0.00000 0.00167 0.00008 0.00268 1.03374
56 2S 0.00000 -0.00636 -0.00157 -0.01094 -0.10407
57 2PX 0.00000 0.00744 -0.00361 0.01402 -0.00026
58 2PY -0.09916 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.00000 0.00155 0.00420 -0.00692 0.00544
60 20 H 1S 0.00000 0.00181 0.00178 -0.00450 -0.05721
56 57 58 59 60
56 2S 0.42161
57 2PX 0.00023 0.29080
58 2PY 0.00000 0.00000 0.37861
59 2PZ -0.02812 0.00468 0.00000 0.32868
60 20 H 1S 0.15022 0.00568 0.00000 -0.26932 0.26733
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03338
2 2S -0.10448 0.42575
3 2PX 0.00042 -0.00783 0.30983
4 2PY 0.00000 0.00000 0.00000 0.24282
5 2PZ -0.00012 -0.00432 -0.00096 0.00000 0.30775
6 2 C 1S 0.01214 -0.03152 0.00142 0.00000 -0.05586
7 2S -0.03158 0.04060 -0.00511 0.00000 0.14026
8 2PX 0.00010 0.00194 0.01234 0.00000 0.00351
9 2PY 0.00000 0.00000 0.00000 0.14459 0.00000
10 2PZ 0.05617 -0.14419 0.00699 0.00000 -0.23760
11 3 C 1S -0.00224 0.00692 0.00428 0.00000 0.00983
12 2S 0.00661 -0.01558 -0.01913 0.00000 -0.03337
13 2PX -0.00699 0.02307 0.01568 0.00000 0.02707
14 2PY 0.00000 0.00000 0.00000 0.04952 0.00000
15 2PZ -0.01068 0.04255 0.00541 0.00000 0.04180
16 4 C 1S -0.00205 0.00716 0.00536 0.00000 0.00326
17 2S 0.00716 -0.02495 -0.01986 0.00000 -0.01229
18 2PX -0.00536 0.01986 0.00842 0.00000 0.02244
19 2PY 0.00000 0.00000 0.00000 -0.01714 0.00000
20 2PZ -0.00326 0.01229 0.02244 0.00000 -0.01594
21 5 C 1S -0.00222 0.00678 0.01095 0.00000 -0.00081
22 2S 0.00652 -0.01525 -0.03926 0.00000 -0.00110
23 2PX -0.01255 0.04742 0.05077 0.00000 -0.01215
24 2PY 0.00000 0.00000 0.00000 0.05152 0.00000
25 2PZ -0.00102 -0.00018 0.00897 0.00000 0.00802
26 6 H 1S 0.01257 -0.04759 0.02730 0.00000 -0.05752
27 7 H 1S -0.00882 0.03444 0.00005 0.00000 0.04834
28 8 H 1S -0.00880 0.03448 0.04311 0.00000 -0.02268
29 9 C 1S -0.00002 0.00025 -0.00031 0.00000 0.00017
30 2S 0.00055 -0.00260 -0.00047 0.00000 -0.00157
31 2PX 0.00045 -0.00160 -0.00214 0.00000 -0.00114
32 2PY 0.00000 0.00000 0.00000 -0.07523 0.00000
33 2PZ 0.00092 -0.00387 -0.00210 0.00000 -0.00275
34 10 C 1S -0.00015 0.00060 0.00063 0.00000 -0.00006
35 2S 0.00052 -0.00202 -0.00235 0.00000 0.00036
36 2PX -0.00002 0.00032 -0.00064 0.00000 0.00144
37 2PY 0.00000 0.00000 0.00000 -0.05295 0.00000
38 2PZ -0.00097 0.00428 0.00410 0.00000 -0.00168
39 11 H 1S 0.00056 -0.00283 -0.00100 0.00000 -0.00028
40 12 H 1S 0.00051 -0.00266 -0.00247 0.00000 0.00197
41 13 H 1S -0.00072 0.00318 0.00235 0.00000 0.00048
42 14 C 1S 0.01070 -0.02918 0.04414 0.00000 0.02773
43 2S -0.02929 0.04777 -0.12075 0.00000 -0.07271
44 2PX -0.04312 0.11686 -0.16026 0.00000 -0.10120
45 2PY 0.00000 0.00000 0.00000 0.20614 0.00000
46 2PZ -0.03231 0.09775 -0.12392 0.00000 -0.07119
47 15 H 1S 0.01402 -0.05695 0.03965 0.00000 0.05102
48 16 C 1S -0.00236 0.00767 -0.01121 0.00000 -0.00123
49 2S 0.00633 -0.01751 0.03713 0.00000 -0.00146
50 2PX 0.01135 -0.04408 0.05036 0.00000 0.01519
51 2PY 0.00000 0.00000 0.00000 0.11742 0.00000
52 2PZ 0.00424 -0.02195 0.00680 0.00000 0.00688
53 17 H 1S 0.00737 -0.03114 0.03286 0.00000 0.01432
54 18 H 1S -0.01080 0.04515 -0.04868 0.00000 -0.02453
55 19 C 1S 0.01207 -0.03154 -0.04923 0.00000 0.02684
56 2S -0.03147 0.04126 0.12361 0.00000 -0.06834
57 2PX 0.04934 -0.12616 -0.17988 0.00000 0.10596
58 2PY 0.00000 0.00000 0.00000 0.14597 0.00000
59 2PZ -0.02689 0.07279 0.10497 0.00000 -0.04785
60 20 H 1S 0.01281 -0.04892 -0.03834 0.00000 0.05062
6 7 8 9 10
6 2 C 1S 1.03363
7 2S -0.10348 0.41882
8 2PX 0.00402 -0.02137 0.32340
9 2PY 0.00000 0.00000 0.00000 0.35587
10 2PZ -0.00221 0.01092 -0.01290 0.00000 0.30079
11 3 C 1S 0.01263 -0.03285 -0.05062 0.00000 -0.02772
12 2S -0.03279 0.04225 0.13018 0.00000 0.06571
13 2PX 0.04861 -0.12075 -0.16908 0.00000 -0.10321
14 2PY 0.00000 0.00000 0.00000 0.32178 0.00000
15 2PZ 0.03160 -0.08432 -0.11047 0.00000 -0.05428
16 4 C 1S -0.00222 0.00652 0.01255 0.00000 0.00102
17 2S 0.00678 -0.01525 -0.04742 0.00000 0.00018
18 2PX -0.01095 0.03926 0.05077 0.00000 0.00897
19 2PY 0.00000 0.00000 0.00000 0.05152 0.00000
20 2PZ 0.00081 0.00110 -0.01215 0.00000 0.00802
21 5 C 1S -0.00205 0.00696 0.00515 0.00000 -0.00308
22 2S 0.00696 -0.02319 -0.01869 0.00000 0.01153
23 2PX -0.00515 0.01869 0.00956 0.00000 -0.01885
24 2PY 0.00000 0.00000 0.00000 -0.10274 0.00000
25 2PZ 0.00308 -0.01153 -0.01885 0.00000 -0.01420
26 6 H 1S -0.05721 0.14871 -0.23495 0.00000 0.13354
27 7 H 1S 0.01364 -0.05082 -0.02825 0.00000 -0.04914
28 8 H 1S -0.00104 0.00353 0.00299 0.00000 0.00054
29 9 C 1S 0.00162 -0.00598 -0.00739 0.00000 -0.00386
30 2S -0.00644 0.02238 0.03160 0.00000 0.01605
31 2PX 0.00636 -0.02551 -0.02811 0.00000 -0.01609
32 2PY 0.00000 0.00000 0.00000 -0.08261 0.00000
33 2PZ 0.00206 -0.00719 -0.01333 0.00000 -0.00525
34 10 C 1S -0.00065 0.00257 0.00286 0.00000 0.00121
35 2S 0.00242 -0.00898 -0.01156 0.00000 -0.00425
36 2PX -0.00286 0.01209 0.01257 0.00000 0.00643
37 2PY 0.00000 0.00000 0.00000 -0.08038 0.00000
38 2PZ 0.00046 -0.00138 -0.00333 0.00000 -0.00096
39 11 H 1S 0.00045 -0.00165 -0.00267 0.00000 -0.00081
40 12 H 1S -0.00112 0.00360 0.00466 0.00000 -0.00155
41 13 H 1S -0.00168 0.00705 0.00817 0.00000 0.00390
42 14 C 1S -0.00241 0.00798 -0.00641 0.00000 -0.00881
43 2S 0.00802 -0.02379 0.02784 0.00000 0.03084
44 2PX 0.00549 -0.01852 0.01489 0.00000 0.02676
45 2PY 0.00000 0.00000 0.00000 0.01764 0.00000
46 2PZ 0.01085 -0.04318 0.01201 0.00000 0.04056
47 15 H 1S -0.00815 0.03212 -0.00269 0.00000 -0.04212
48 16 C 1S -0.00146 0.00501 -0.00396 0.00000 -0.00201
49 2S 0.00481 -0.01661 0.01448 0.00000 0.00817
50 2PX 0.00295 -0.01120 0.00124 0.00000 0.01304
51 2PY 0.00000 0.00000 0.00000 -0.01274 0.00000
52 2PZ 0.00333 -0.01242 0.01985 0.00000 -0.01144
53 17 H 1S 0.00161 -0.00446 0.00732 0.00000 -0.01363
54 18 H 1S -0.00115 0.00413 -0.00788 0.00000 0.00707
55 19 C 1S -0.00241 0.00803 0.00554 0.00000 -0.01080
56 2S 0.00797 -0.02173 -0.02447 0.00000 0.03966
57 2PX -0.00694 0.02372 0.01885 0.00000 -0.03272
58 2PY 0.00000 0.00000 0.00000 -0.06809 0.00000
59 2PZ 0.00980 -0.03961 -0.00659 0.00000 0.03902
60 20 H 1S -0.00846 0.03233 0.00357 0.00000 -0.04650
11 12 13 14 15
11 3 C 1S 1.03379
12 2S -0.10428 0.42201
13 2PX -0.00036 0.00245 0.29467
14 2PY 0.00000 0.00000 0.00000 0.35679
15 2PZ -0.00494 0.02589 0.00277 0.00000 0.32927
16 4 C 1S 0.01207 -0.03147 -0.04934 0.00000 0.02689
17 2S -0.03154 0.04126 0.12616 0.00000 -0.07279
18 2PX 0.04923 -0.12361 -0.17988 0.00000 0.10497
19 2PY 0.00000 0.00000 0.00000 0.14597 0.00000
20 2PZ -0.02684 0.06834 0.10596 0.00000 -0.04785
21 5 C 1S -0.00241 0.00797 0.00694 0.00000 -0.00980
22 2S 0.00803 -0.02173 -0.02372 0.00000 0.03961
23 2PX -0.00554 0.02447 0.01885 0.00000 -0.00659
24 2PY 0.00000 0.00000 0.00000 -0.06809 0.00000
25 2PZ 0.01080 -0.03966 -0.03272 0.00000 0.03902
26 6 H 1S 0.01365 -0.05083 0.05664 0.00000 0.00165
27 7 H 1S -0.05711 0.14931 -0.00630 0.00000 0.27001
28 8 H 1S -0.00853 0.03254 0.04013 0.00000 -0.02555
29 9 C 1S -0.00300 0.01090 0.01172 0.00000 0.00286
30 2S 0.01160 -0.03884 -0.04911 0.00000 -0.01412
31 2PX -0.01208 0.04753 0.04547 0.00000 -0.00315
32 2PY 0.00000 0.00000 0.00000 0.01859 0.00000
33 2PZ 0.00106 -0.00758 0.01207 0.00000 -0.00858
34 10 C 1S 0.00163 -0.00620 -0.00622 0.00000 0.00103
35 2S -0.00575 0.02021 0.02415 0.00000 -0.00282
36 2PX 0.00705 -0.02870 -0.02709 0.00000 0.00773
37 2PY 0.00000 0.00000 0.00000 -0.01935 0.00000
38 2PZ -0.00173 0.00659 0.00769 0.00000 0.00135
39 11 H 1S 0.00005 -0.00151 0.00369 0.00000 -0.00418
40 12 H 1S 0.00663 -0.02545 -0.02233 0.00000 0.00200
41 13 H 1S 0.00262 -0.01068 -0.01366 0.00000 0.00687
42 14 C 1S 0.00141 -0.00505 0.00614 0.00000 0.00442
43 2S -0.00530 0.01766 -0.02498 0.00000 -0.01822
44 2PX -0.00502 0.01894 -0.02351 0.00000 -0.01662
45 2PY 0.00000 0.00000 0.00000 -0.08628 0.00000
46 2PZ -0.00518 0.02117 -0.02212 0.00000 -0.01314
47 15 H 1S 0.00322 -0.01310 0.01259 0.00000 0.01035
48 16 C 1S 0.00036 -0.00120 0.00107 0.00000 0.00080
49 2S -0.00139 0.00454 -0.00454 0.00000 -0.00331
50 2PX -0.00004 -0.00053 0.00242 0.00000 -0.00142
51 2PY 0.00000 0.00000 0.00000 -0.07593 0.00000
52 2PZ -0.00133 0.00498 -0.00580 0.00000 -0.00267
53 17 H 1S 0.00031 -0.00103 0.00366 0.00000 0.00093
54 18 H 1S -0.00029 0.00154 -0.00239 0.00000 -0.00099
55 19 C 1S -0.00212 0.00723 0.00034 0.00000 -0.00624
56 2S 0.00723 -0.02418 -0.00150 0.00000 0.02305
57 2PX -0.00034 0.00150 -0.02594 0.00000 -0.00057
58 2PY 0.00000 0.00000 0.00000 -0.10252 0.00000
59 2PZ 0.00624 -0.02305 -0.00057 0.00000 0.02063
60 20 H 1S -0.00118 0.00412 -0.00192 0.00000 -0.00299
16 17 18 19 20
16 4 C 1S 1.03338
17 2S -0.10448 0.42575
18 2PX -0.00042 0.00783 0.30983
19 2PY 0.00000 0.00000 0.00000 0.24282
20 2PZ 0.00012 0.00432 -0.00096 0.00000 0.30775
21 5 C 1S 0.01214 -0.03152 -0.00142 0.00000 0.05586
22 2S -0.03158 0.04060 0.00511 0.00000 -0.14026
23 2PX -0.00010 -0.00194 0.01234 0.00000 0.00351
24 2PY 0.00000 0.00000 0.00000 0.14459 0.00000
25 2PZ -0.05617 0.14419 0.00699 0.00000 -0.23760
26 6 H 1S -0.00880 0.03448 -0.04311 0.00000 0.02268
27 7 H 1S 0.01281 -0.04892 0.03834 0.00000 -0.05062
28 8 H 1S 0.01257 -0.04759 -0.02730 0.00000 0.05752
29 9 C 1S 0.01070 -0.02918 -0.04414 0.00000 -0.02773
30 2S -0.02929 0.04777 0.12075 0.00000 0.07271
31 2PX 0.04312 -0.11686 -0.16026 0.00000 -0.10120
32 2PY 0.00000 0.00000 0.00000 0.20614 0.00000
33 2PZ 0.03231 -0.09775 -0.12392 0.00000 -0.07119
34 10 C 1S -0.00236 0.00767 0.01121 0.00000 0.00123
35 2S 0.00633 -0.01751 -0.03713 0.00000 0.00146
36 2PX -0.01135 0.04408 0.05036 0.00000 0.01519
37 2PY 0.00000 0.00000 0.00000 0.11742 0.00000
38 2PZ -0.00424 0.02195 0.00680 0.00000 0.00688
39 11 H 1S 0.00737 -0.03114 -0.03286 0.00000 -0.01432
40 12 H 1S 0.01402 -0.05695 -0.03965 0.00000 -0.05102
41 13 H 1S -0.01080 0.04515 0.04868 0.00000 0.02453
42 14 C 1S -0.00002 0.00025 0.00031 0.00000 -0.00017
43 2S 0.00055 -0.00260 0.00047 0.00000 0.00157
44 2PX -0.00045 0.00160 -0.00214 0.00000 -0.00114
45 2PY 0.00000 0.00000 0.00000 -0.07523 0.00000
46 2PZ -0.00092 0.00387 -0.00210 0.00000 -0.00275
47 15 H 1S 0.00051 -0.00266 0.00247 0.00000 -0.00197
48 16 C 1S -0.00015 0.00060 -0.00063 0.00000 0.00006
49 2S 0.00052 -0.00202 0.00235 0.00000 -0.00036
50 2PX 0.00002 -0.00032 -0.00064 0.00000 0.00144
51 2PY 0.00000 0.00000 0.00000 -0.05295 0.00000
52 2PZ 0.00097 -0.00428 0.00410 0.00000 -0.00168
53 17 H 1S 0.00056 -0.00283 0.00100 0.00000 0.00028
54 18 H 1S -0.00072 0.00318 -0.00235 0.00000 -0.00048
55 19 C 1S -0.00224 0.00692 -0.00428 0.00000 -0.00983
56 2S 0.00661 -0.01558 0.01913 0.00000 0.03337
57 2PX 0.00699 -0.02307 0.01568 0.00000 0.02707
58 2PY 0.00000 0.00000 0.00000 0.04952 0.00000
59 2PZ 0.01068 -0.04255 0.00541 0.00000 0.04180
60 20 H 1S -0.00882 0.03444 -0.00005 0.00000 -0.04834
21 22 23 24 25
21 5 C 1S 1.03363
22 2S -0.10348 0.41882
23 2PX -0.00402 0.02137 0.32340
24 2PY 0.00000 0.00000 0.00000 0.35587
25 2PZ 0.00221 -0.01092 -0.01290 0.00000 0.30079
26 6 H 1S -0.00104 0.00353 -0.00299 0.00000 -0.00054
27 7 H 1S -0.00846 0.03233 -0.00357 0.00000 0.04650
28 8 H 1S -0.05721 0.14871 0.23495 0.00000 -0.13354
29 9 C 1S -0.00241 0.00798 0.00641 0.00000 0.00881
30 2S 0.00802 -0.02379 -0.02784 0.00000 -0.03084
31 2PX -0.00549 0.01852 0.01489 0.00000 0.02676
32 2PY 0.00000 0.00000 0.00000 0.01764 0.00000
33 2PZ -0.01085 0.04318 0.01201 0.00000 0.04056
34 10 C 1S -0.00146 0.00501 0.00396 0.00000 0.00201
35 2S 0.00481 -0.01661 -0.01448 0.00000 -0.00817
36 2PX -0.00295 0.01120 0.00124 0.00000 0.01304
37 2PY 0.00000 0.00000 0.00000 -0.01274 0.00000
38 2PZ -0.00333 0.01242 0.01985 0.00000 -0.01144
39 11 H 1S 0.00161 -0.00446 -0.00732 0.00000 0.01363
40 12 H 1S -0.00815 0.03212 0.00269 0.00000 0.04212
41 13 H 1S -0.00115 0.00413 0.00788 0.00000 -0.00707
42 14 C 1S 0.00162 -0.00598 0.00739 0.00000 0.00386
43 2S -0.00644 0.02238 -0.03160 0.00000 -0.01605
44 2PX -0.00636 0.02551 -0.02811 0.00000 -0.01609
45 2PY 0.00000 0.00000 0.00000 -0.08261 0.00000
46 2PZ -0.00206 0.00719 -0.01333 0.00000 -0.00525
47 15 H 1S -0.00112 0.00360 -0.00466 0.00000 0.00155
48 16 C 1S -0.00065 0.00257 -0.00286 0.00000 -0.00121
49 2S 0.00242 -0.00898 0.01156 0.00000 0.00425
50 2PX 0.00286 -0.01209 0.01257 0.00000 0.00643
51 2PY 0.00000 0.00000 0.00000 -0.08038 0.00000
52 2PZ -0.00046 0.00138 -0.00333 0.00000 -0.00096
53 17 H 1S 0.00045 -0.00165 0.00267 0.00000 0.00081
54 18 H 1S -0.00168 0.00705 -0.00817 0.00000 -0.00390
55 19 C 1S 0.01263 -0.03285 0.05062 0.00000 0.02772
56 2S -0.03279 0.04225 -0.13018 0.00000 -0.06571
57 2PX -0.04861 0.12075 -0.16908 0.00000 -0.10321
58 2PY 0.00000 0.00000 0.00000 0.32178 0.00000
59 2PZ -0.03160 0.08432 -0.11047 0.00000 -0.05428
60 20 H 1S 0.01364 -0.05082 0.02825 0.00000 0.04914
26 27 28 29 30
26 6 H 1S 0.27062
27 7 H 1S -0.03737 0.26862
28 8 H 1S 0.00909 -0.02271 0.27062
29 9 C 1S 0.00275 0.00708 0.00555 1.03409
30 2S -0.01216 -0.02752 -0.02222 -0.10522 0.42513
31 2PX 0.01308 0.02482 0.01900 -0.00001 -0.01383
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.00877 0.00705 0.02107 -0.00461 0.02321
34 10 C 1S -0.00150 -0.00131 0.00192 0.01410 -0.03586
35 2S 0.00603 0.00390 -0.00634 -0.03525 0.03990
36 2PX -0.00758 -0.00588 -0.00894 0.05861 -0.14278
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00172 -0.00174 0.00814 -0.01935 0.04336
39 11 H 1S 0.00236 0.00185 0.00307 0.01114 -0.03515
40 12 H 1S -0.00330 0.00760 0.00406 -0.05557 0.14393
41 13 H 1S -0.00529 -0.00456 -0.00364 0.01422 -0.04868
42 14 C 1S 0.00555 0.00289 0.00275 0.00033 -0.00156
43 2S -0.02222 -0.01173 -0.01216 -0.00156 0.00706
44 2PX -0.01900 -0.01233 -0.01308 -0.00114 0.00548
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.02107 -0.01136 -0.00877 -0.00061 0.00307
47 15 H 1S 0.00406 0.01135 -0.00330 0.00022 -0.00101
48 16 C 1S 0.00192 0.00008 -0.00150 0.00001 -0.00002
49 2S -0.00634 -0.00087 0.00603 -0.00003 0.00008
50 2PX 0.00894 -0.00138 0.00758 0.00027 -0.00129
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00814 0.00290 -0.00172 -0.00044 0.00197
53 17 H 1S 0.00307 0.00374 0.00236 0.00004 -0.00012
54 18 H 1S -0.00364 -0.00317 -0.00529 -0.00005 0.00034
55 19 C 1S -0.00853 -0.00118 0.01365 0.00141 -0.00530
56 2S 0.03254 0.00412 -0.05083 -0.00505 0.01766
57 2PX -0.04013 0.00192 -0.05664 -0.00614 0.02498
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.02555 0.00299 -0.00165 -0.00442 0.01822
60 20 H 1S -0.02271 0.00841 -0.03737 0.00289 -0.01173
31 32 33 34 35
31 2PX 0.29761
32 2PY 0.00000 0.38327
33 2PZ -0.01275 0.00000 0.32811
34 10 C 1S -0.05590 0.00000 0.02464 1.03404
35 2S 0.12775 0.00000 -0.06388 -0.10392 0.41700
36 2PX -0.19377 0.00000 0.08903 -0.00482 0.03244
37 2PY 0.00000 0.27199 0.00000 0.00000 0.00000
38 2PZ 0.07915 0.00000 -0.01781 0.00123 -0.00830
39 11 H 1S -0.04079 0.00000 0.05080 -0.05569 0.14047
40 12 H 1S -0.04147 0.00000 0.27087 0.01389 -0.04822
41 13 H 1S -0.04932 0.00000 -0.01032 -0.05683 0.14714
42 14 C 1S 0.00114 0.00000 0.00061 0.00001 -0.00003
43 2S -0.00548 0.00000 -0.00307 -0.00002 0.00008
44 2PX -0.00370 0.00000 -0.00160 -0.00008 0.00032
45 2PY 0.00000 0.07873 0.00000 0.00000 0.00000
46 2PZ -0.00160 0.00000 -0.00025 0.00001 -0.00015
47 15 H 1S 0.00043 0.00000 -0.00029 -0.00012 0.00050
48 16 C 1S 0.00008 0.00000 -0.00001 -0.00006 0.00024
49 2S -0.00032 0.00000 0.00015 0.00024 -0.00095
50 2PX 0.00108 0.00000 0.00079 0.00011 -0.00050
51 2PY 0.00000 0.08759 0.00000 0.00000 0.00000
52 2PZ -0.00192 0.00000 -0.00135 0.00014 -0.00057
53 17 H 1S 0.00012 0.00000 -0.00040 0.00002 -0.00013
54 18 H 1S 0.00009 0.00000 0.00022 -0.00014 0.00057
55 19 C 1S 0.00502 0.00000 0.00518 0.00036 -0.00139
56 2S -0.01894 0.00000 -0.02117 -0.00120 0.00454
57 2PX -0.02351 0.00000 -0.02212 -0.00107 0.00454
58 2PY 0.00000 -0.08628 0.00000 0.00000 0.00000
59 2PZ -0.01662 0.00000 -0.01314 -0.00080 0.00331
60 20 H 1S 0.01233 0.00000 0.01136 0.00008 -0.00087
36 37 38 39 40
36 2PX 0.31244
37 2PY 0.00000 0.19952
38 2PZ 0.01274 0.00000 0.33546
39 11 H 1S 0.04724 0.00000 -0.27055 0.27561
40 12 H 1S 0.03515 0.00000 -0.05107 0.06746 0.27157
41 13 H 1S 0.20501 0.00000 0.17740 -0.07077 -0.04601
42 14 C 1S -0.00027 0.00000 0.00044 0.00004 0.00022
43 2S 0.00129 0.00000 -0.00197 -0.00012 -0.00101
44 2PX 0.00108 0.00000 -0.00192 -0.00012 -0.00043
45 2PY 0.00000 0.08759 0.00000 0.00000 0.00000
46 2PZ 0.00079 0.00000 -0.00135 0.00040 0.00029
47 15 H 1S -0.00027 0.00000 -0.00019 -0.00004 0.00017
48 16 C 1S -0.00011 0.00000 -0.00014 0.00002 -0.00012
49 2S 0.00050 0.00000 0.00057 -0.00013 0.00050
50 2PX -0.00034 0.00000 0.00080 0.00018 0.00027
51 2PY 0.00000 0.08776 0.00000 0.00000 0.00000
52 2PZ 0.00080 0.00000 -0.00039 -0.00022 0.00019
53 17 H 1S -0.00018 0.00000 0.00022 -0.00017 -0.00004
54 18 H 1S -0.00011 0.00000 -0.00059 0.00015 -0.00016
55 19 C 1S 0.00004 0.00000 0.00133 0.00031 0.00322
56 2S 0.00053 0.00000 -0.00498 -0.00103 -0.01310
57 2PX 0.00242 0.00000 -0.00580 -0.00366 -0.01259
58 2PY 0.00000 -0.07593 0.00000 0.00000 0.00000
59 2PZ -0.00142 0.00000 -0.00267 -0.00093 -0.01035
60 20 H 1S 0.00138 0.00000 -0.00290 0.00374 0.01135
41 42 43 44 45
41 13 H 1S 0.26625
42 14 C 1S -0.00005 1.03409
43 2S 0.00034 -0.10522 0.42513
44 2PX -0.00009 0.00001 0.01383 0.29761
45 2PY 0.00000 0.00000 0.00000 0.00000 0.38327
46 2PZ -0.00022 0.00461 -0.02321 -0.01275 0.00000
47 15 H 1S -0.00016 -0.05557 0.14393 0.04147 0.00000
48 16 C 1S -0.00014 0.01410 -0.03586 0.05590 0.00000
49 2S 0.00057 -0.03525 0.03990 -0.12775 0.00000
50 2PX 0.00011 -0.05861 0.14278 -0.19377 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.27199
52 2PZ 0.00059 0.01935 -0.04336 0.07915 0.00000
53 17 H 1S 0.00015 0.01114 -0.03515 0.04079 0.00000
54 18 H 1S -0.00046 0.01422 -0.04868 0.04932 0.00000
55 19 C 1S -0.00029 -0.00300 0.01160 0.01208 0.00000
56 2S 0.00154 0.01090 -0.03884 -0.04753 0.00000
57 2PX 0.00239 -0.01172 0.04911 0.04547 0.00000
58 2PY 0.00000 0.00000 0.00000 0.00000 0.01859
59 2PZ 0.00099 -0.00286 0.01412 -0.00315 0.00000
60 20 H 1S -0.00317 0.00708 -0.02752 -0.02482 0.00000
46 47 48 49 50
46 2PZ 0.32811
47 15 H 1S -0.27087 0.27157
48 16 C 1S -0.02464 0.01389 1.03404
49 2S 0.06388 -0.04822 -0.10392 0.41700
50 2PX 0.08903 -0.03515 0.00482 -0.03244 0.31244
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.01781 0.05107 -0.00123 0.00830 0.01274
53 17 H 1S -0.05080 0.06746 -0.05569 0.14047 -0.04724
54 18 H 1S 0.01032 -0.04601 -0.05683 0.14714 -0.20501
55 19 C 1S -0.00106 0.00663 0.00163 -0.00575 -0.00705
56 2S 0.00758 -0.02545 -0.00620 0.02021 0.02870
57 2PX 0.01207 0.02233 0.00622 -0.02415 -0.02709
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.00858 -0.00200 -0.00103 0.00282 0.00773
60 20 H 1S -0.00705 0.00760 -0.00131 0.00390 0.00588
51 52 53 54 55
51 2PY 0.19952
52 2PZ 0.00000 0.33546
53 17 H 1S 0.00000 0.27055 0.27561
54 18 H 1S 0.00000 -0.17740 -0.07077 0.26625
55 19 C 1S 0.00000 0.00173 0.00005 0.00262 1.03379
56 2S 0.00000 -0.00659 -0.00151 -0.01068 -0.10428
57 2PX 0.00000 0.00769 -0.00369 0.01366 0.00036
58 2PY -0.01935 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.00000 0.00135 0.00418 -0.00687 0.00494
60 20 H 1S 0.00000 0.00174 0.00185 -0.00456 -0.05711
56 57 58 59 60
56 2S 0.42201
57 2PX -0.00245 0.29467
58 2PY 0.00000 0.00000 0.35679
59 2PZ -0.02589 0.00277 0.00000 0.32927
60 20 H 1S 0.14931 0.00630 0.00000 -0.27001 0.26862
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06765
2 2S -0.05295 0.86953
3 2PX 0.00000 0.00000 0.62611
4 2PY 0.00000 0.00000 0.00000 0.66467
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62058
6 2 C 1S 0.00000 -0.00224 0.00000 0.00000 -0.00661
7 2S -0.00222 0.02769 0.00000 0.00000 0.10648
8 2PX 0.00000 0.00000 0.00502 0.00000 0.00000
9 2PY 0.00000 0.00000 0.00000 0.07803 0.00000
10 2PZ -0.00661 0.10944 0.00000 0.00000 0.15557
11 3 C 1S 0.00000 0.00002 0.00002 0.00000 0.00006
12 2S 0.00002 -0.00173 -0.00158 0.00000 -0.00488
13 2PX 0.00003 -0.00192 -0.00030 0.00000 -0.00321
14 2PY 0.00000 0.00000 0.00000 0.00071 0.00000
15 2PZ 0.00007 -0.00624 -0.00064 0.00000 -0.00678
16 4 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000
17 2S 0.00000 -0.00108 -0.00121 0.00000 -0.00045
18 2PX 0.00001 -0.00121 -0.00064 0.00000 -0.00123
19 2PY 0.00000 0.00000 0.00000 -0.00144 0.00000
20 2PZ 0.00000 -0.00045 -0.00123 0.00000 0.00026
21 5 C 1S 0.00000 0.00002 0.00008 0.00000 0.00000
22 2S 0.00002 -0.00167 -0.00650 0.00000 0.00000
23 2PX 0.00009 -0.00789 -0.01148 0.00000 0.00007
24 2PY 0.00000 0.00000 0.00000 0.00076 0.00000
25 2PZ 0.00000 0.00000 -0.00006 0.00000 0.00037
26 6 H 1S 0.00013 -0.00887 -0.00288 0.00000 -0.01245
27 7 H 1S 0.00000 0.00041 0.00000 0.00000 0.00090
28 8 H 1S 0.00000 0.00041 0.00084 0.00000 0.00006
29 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00000 0.00000 0.00000 0.00000
31 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
40 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
41 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
42 14 C 1S 0.00000 -0.00173 -0.00366 0.00000 -0.00150
43 2S -0.00171 0.02989 0.07137 0.00000 0.02787
44 2PX -0.00354 0.06872 0.05499 0.00000 0.04597
45 2PY 0.00000 0.00000 0.00000 0.05333 0.00000
46 2PZ -0.00173 0.03761 0.05650 0.00000 -0.00428
47 15 H 1S 0.00014 -0.01041 -0.00467 0.00000 -0.01047
48 16 C 1S 0.00000 0.00002 0.00006 0.00000 0.00000
49 2S 0.00001 -0.00166 -0.00529 0.00000 0.00003
50 2PX 0.00006 -0.00629 -0.00983 0.00000 -0.00049
51 2PY 0.00000 0.00000 0.00000 0.00148 0.00000
52 2PZ 0.00000 -0.00044 -0.00023 0.00000 0.00024
53 17 H 1S 0.00001 -0.00153 -0.00232 0.00000 0.00027
54 18 H 1S 0.00000 0.00044 0.00076 0.00000 0.00012
55 19 C 1S 0.00000 -0.00224 -0.00514 0.00000 -0.00148
56 2S -0.00220 0.02821 0.08291 0.00000 0.02413
57 2PX -0.00512 0.08464 0.07613 0.00000 0.04645
58 2PY 0.00000 0.00000 0.00000 0.07800 0.00000
59 2PZ -0.00147 0.02578 0.04608 0.00000 -0.00854
60 20 H 1S 0.00013 -0.00923 -0.00547 0.00000 -0.00996
6 7 8 9 10
6 2 C 1S 2.06723
7 2S -0.05138 0.83781
8 2PX 0.00000 0.00000 0.64726
9 2PY 0.00000 0.00000 0.00000 0.73824
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.59713
11 3 C 1S 0.00000 -0.00245 -0.00538 0.00000 -0.00176
12 2S -0.00245 0.03070 0.08675 0.00000 0.02601
13 2PX -0.00516 0.08022 0.06273 0.00000 0.04891
14 2PY 0.00000 0.00000 0.00000 0.12447 0.00000
15 2PZ -0.00201 0.03365 0.05263 0.00000 -0.00760
16 4 C 1S 0.00000 0.00002 0.00009 0.00000 0.00000
17 2S 0.00002 -0.00167 -0.00789 0.00000 0.00000
18 2PX 0.00008 -0.00650 -0.01148 0.00000 -0.00006
19 2PY 0.00000 0.00000 0.00000 0.00076 0.00000
20 2PZ 0.00000 0.00000 0.00007 0.00000 0.00037
21 5 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000
22 2S 0.00001 -0.00115 -0.00130 0.00000 -0.00045
23 2PX 0.00001 -0.00130 -0.00084 0.00000 -0.00111
24 2PY 0.00000 0.00000 0.00000 -0.00252 0.00000
25 2PZ 0.00000 -0.00045 -0.00111 0.00000 0.00019
26 6 H 1S -0.00700 0.14509 0.18941 0.00000 0.06140
27 7 H 1S 0.00014 -0.00976 -0.00380 0.00000 -0.01009
28 8 H 1S 0.00000 0.00001 0.00002 0.00000 0.00000
29 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00007 0.00019 0.00000 0.00002
31 2PX 0.00000 0.00015 0.00031 0.00000 0.00005
32 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000
33 2PZ 0.00000 0.00001 0.00004 0.00000 0.00000
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
40 12 H 1S 0.00000 0.00001 0.00002 0.00000 0.00000
41 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
42 14 C 1S 0.00000 0.00002 0.00002 0.00000 0.00004
43 2S 0.00002 -0.00208 -0.00184 0.00000 -0.00362
44 2PX 0.00001 -0.00125 -0.00027 0.00000 -0.00261
45 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000
46 2PZ 0.00005 -0.00510 -0.00115 0.00000 -0.00552
47 15 H 1S 0.00000 0.00033 0.00001 0.00000 0.00070
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 -0.00043 -0.00053 0.00000 -0.00021
50 2PX 0.00000 -0.00040 -0.00006 0.00000 -0.00049
51 2PY 0.00000 0.00000 0.00000 -0.00051 0.00000
52 2PZ 0.00000 -0.00032 -0.00075 0.00000 0.00020
53 17 H 1S 0.00000 -0.00020 -0.00050 0.00000 0.00025
54 18 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00001
55 19 C 1S 0.00000 0.00003 0.00002 0.00000 0.00007
56 2S 0.00003 -0.00255 -0.00221 0.00000 -0.00595
57 2PX 0.00003 -0.00215 -0.00051 0.00000 -0.00417
58 2PY 0.00000 0.00000 0.00000 -0.00275 0.00000
59 2PZ 0.00007 -0.00594 -0.00083 0.00000 -0.00626
60 20 H 1S 0.00000 0.00040 0.00003 0.00000 0.00089
11 12 13 14 15
11 3 C 1S 2.06753
12 2S -0.05175 0.84362
13 2PX 0.00000 0.00000 0.58548
14 2PY 0.00000 0.00000 0.00000 0.73539
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.65795
16 4 C 1S 0.00000 -0.00220 -0.00512 0.00000 -0.00147
17 2S -0.00224 0.02821 0.08464 0.00000 0.02578
18 2PX -0.00514 0.08291 0.07613 0.00000 0.04608
19 2PY 0.00000 0.00000 0.00000 0.07800 0.00000
20 2PZ -0.00148 0.02413 0.04645 0.00000 -0.00854
21 5 C 1S 0.00000 0.00003 0.00003 0.00000 0.00007
22 2S 0.00003 -0.00255 -0.00215 0.00000 -0.00594
23 2PX 0.00002 -0.00221 -0.00051 0.00000 -0.00083
24 2PY 0.00000 0.00000 0.00000 -0.00275 0.00000
25 2PZ 0.00007 -0.00595 -0.00417 0.00000 -0.00626
26 6 H 1S 0.00015 -0.00983 -0.01393 0.00000 -0.00004
27 7 H 1S -0.00698 0.14550 0.00012 0.00000 0.25034
28 8 H 1S 0.00000 0.00040 0.00053 0.00000 0.00040
29 9 C 1S 0.00000 0.00003 0.00007 0.00000 0.00000
30 2S 0.00003 -0.00384 -0.00732 0.00000 -0.00013
31 2PX 0.00007 -0.00701 -0.00928 0.00000 0.00005
32 2PY 0.00000 0.00000 0.00000 0.00007 0.00000
33 2PZ 0.00000 0.00007 -0.00019 0.00000 -0.00034
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 0.00007 0.00017 0.00000 0.00000
36 2PX 0.00000 0.00020 0.00035 0.00000 0.00001
37 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000
38 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000
39 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
40 12 H 1S 0.00002 -0.00184 -0.00205 0.00000 0.00009
41 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 0.00005 0.00009 0.00000 0.00008
44 2PX 0.00000 0.00007 0.00009 0.00000 0.00010
45 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000
46 2PZ 0.00000 0.00009 0.00013 0.00000 0.00008
47 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00001 0.00000 0.00000 0.00001
56 2S 0.00001 -0.00123 0.00000 0.00000 -0.00188
57 2PX 0.00000 0.00000 -0.00051 0.00000 0.00000
58 2PY 0.00000 0.00000 0.00000 -0.00256 0.00000
59 2PZ 0.00001 -0.00188 0.00000 0.00000 -0.00252
60 20 H 1S 0.00000 0.00001 0.00000 0.00000 0.00002
16 17 18 19 20
16 4 C 1S 2.06765
17 2S -0.05295 0.86953
18 2PX 0.00000 0.00000 0.62611
19 2PY 0.00000 0.00000 0.00000 0.66467
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62058
21 5 C 1S 0.00000 -0.00224 0.00000 0.00000 -0.00661
22 2S -0.00222 0.02769 0.00000 0.00000 0.10648
23 2PX 0.00000 0.00000 0.00502 0.00000 0.00000
24 2PY 0.00000 0.00000 0.00000 0.07803 0.00000
25 2PZ -0.00661 0.10944 0.00000 0.00000 0.15557
26 6 H 1S 0.00000 0.00041 0.00084 0.00000 0.00006
27 7 H 1S 0.00013 -0.00923 -0.00547 0.00000 -0.00996
28 8 H 1S 0.00013 -0.00887 -0.00288 0.00000 -0.01245
29 9 C 1S 0.00000 -0.00173 -0.00366 0.00000 -0.00150
30 2S -0.00171 0.02989 0.07137 0.00000 0.02787
31 2PX -0.00354 0.06872 0.05499 0.00000 0.04597
32 2PY 0.00000 0.00000 0.00000 0.05333 0.00000
33 2PZ -0.00173 0.03761 0.05650 0.00000 -0.00428
34 10 C 1S 0.00000 0.00002 0.00006 0.00000 0.00000
35 2S 0.00001 -0.00166 -0.00529 0.00000 0.00003
36 2PX 0.00006 -0.00629 -0.00983 0.00000 -0.00049
37 2PY 0.00000 0.00000 0.00000 0.00148 0.00000
38 2PZ 0.00000 -0.00044 -0.00023 0.00000 0.00024
39 11 H 1S 0.00001 -0.00153 -0.00232 0.00000 0.00027
40 12 H 1S 0.00014 -0.01041 -0.00467 0.00000 -0.01047
41 13 H 1S 0.00000 0.00044 0.00076 0.00000 0.00012
42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
45 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00002 0.00002 0.00000 0.00006
56 2S 0.00002 -0.00173 -0.00158 0.00000 -0.00488
57 2PX 0.00003 -0.00192 -0.00030 0.00000 -0.00321
58 2PY 0.00000 0.00000 0.00000 0.00071 0.00000
59 2PZ 0.00007 -0.00624 -0.00064 0.00000 -0.00678
60 20 H 1S 0.00000 0.00041 0.00000 0.00000 0.00090
21 22 23 24 25
21 5 C 1S 2.06723
22 2S -0.05138 0.83781
23 2PX 0.00000 0.00000 0.64726
24 2PY 0.00000 0.00000 0.00000 0.73824
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.59713
26 6 H 1S 0.00000 0.00001 0.00002 0.00000 0.00000
27 7 H 1S 0.00000 0.00040 0.00003 0.00000 0.00089
28 8 H 1S -0.00700 0.14509 0.18941 0.00000 0.06140
29 9 C 1S 0.00000 0.00002 0.00002 0.00000 0.00004
30 2S 0.00002 -0.00208 -0.00184 0.00000 -0.00362
31 2PX 0.00001 -0.00125 -0.00027 0.00000 -0.00261
32 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000
33 2PZ 0.00005 -0.00510 -0.00115 0.00000 -0.00552
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
35 2S 0.00000 -0.00043 -0.00053 0.00000 -0.00021
36 2PX 0.00000 -0.00040 -0.00006 0.00000 -0.00049
37 2PY 0.00000 0.00000 0.00000 -0.00051 0.00000
38 2PZ 0.00000 -0.00032 -0.00075 0.00000 0.00020
39 11 H 1S 0.00000 -0.00020 -0.00050 0.00000 0.00025
40 12 H 1S 0.00000 0.00033 0.00001 0.00000 0.00070
41 13 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00001
42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 0.00007 0.00019 0.00000 0.00002
44 2PX 0.00000 0.00015 0.00031 0.00000 0.00005
45 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000
46 2PZ 0.00000 0.00001 0.00004 0.00000 0.00000
47 15 H 1S 0.00000 0.00001 0.00002 0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 -0.00245 -0.00538 0.00000 -0.00176
56 2S -0.00245 0.03070 0.08675 0.00000 0.02601
57 2PX -0.00516 0.08022 0.06273 0.00000 0.04891
58 2PY 0.00000 0.00000 0.00000 0.12447 0.00000
59 2PZ -0.00201 0.03365 0.05263 0.00000 -0.00760
60 20 H 1S 0.00014 -0.00976 -0.00380 0.00000 -0.01009
26 27 28 29 30
26 6 H 1S 0.53975
27 7 H 1S -0.00379 0.53594
28 8 H 1S 0.00000 -0.00003 0.53975
29 9 C 1S 0.00000 0.00002 0.00001 2.06763
30 2S 0.00000 -0.00179 -0.00119 -0.05165 0.84093
31 2PX -0.00001 -0.00220 -0.00016 0.00000 0.00000
32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 2PZ 0.00000 0.00023 -0.00166 0.00000 0.00000
34 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00301
35 2S 0.00000 0.00001 -0.00035 -0.00303 0.03017
36 2PX 0.00000 0.00002 0.00040 -0.00785 0.10941
37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 2PZ 0.00000 0.00000 -0.00055 -0.00096 0.01224
39 11 H 1S 0.00000 0.00000 0.00055 0.00012 -0.00695
40 12 H 1S 0.00000 0.00094 0.00002 -0.00679 0.14081
41 13 H 1S 0.00000 0.00000 -0.00002 0.00017 -0.01002
42 14 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000
43 2S -0.00119 0.00000 0.00000 0.00000 0.00000
44 2PX -0.00016 0.00000 -0.00001 0.00000 0.00000
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ -0.00166 -0.00001 0.00000 0.00000 0.00000
47 15 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S -0.00035 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00040 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00055 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00055 0.00000 0.00000 0.00000 0.00000
54 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00000 0.00015 0.00000 0.00000
56 2S 0.00040 0.00001 -0.00983 0.00000 0.00005
57 2PX 0.00053 0.00000 -0.01393 0.00000 0.00009
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.00040 0.00002 -0.00004 0.00000 0.00008
60 20 H 1S -0.00003 0.00000 -0.00379 0.00000 0.00000
31 32 33 34 35
31 2PX 0.58482
32 2PY 0.00000 0.73183
33 2PZ 0.00000 0.00000 0.65138
34 10 C 1S -0.00737 0.00000 -0.00121 2.06945
35 2S 0.09727 0.00000 0.01819 -0.05326 0.86202
36 2PX 0.10080 0.00000 0.03292 0.00000 0.00000
37 2PY 0.00000 0.15321 0.00000 0.00000 0.00000
38 2PZ 0.02920 0.00000 -0.00601 0.00000 0.00000
39 11 H 1S -0.00740 0.00000 -0.00934 -0.00674 0.13554
40 12 H 1S 0.00575 0.00000 0.24789 0.00017 -0.01035
41 13 H 1S -0.01290 0.00000 -0.00025 -0.00688 0.14213
42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
56 2S 0.00007 0.00000 0.00009 0.00000 0.00000
57 2PX 0.00009 0.00000 0.00013 0.00000 0.00000
58 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000
59 2PZ 0.00010 0.00000 0.00008 0.00000 0.00000
60 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
36 37 38 39 40
36 2PX 0.63447
37 2PY 0.00000 0.66320
38 2PZ 0.00000 0.00000 0.68219
39 11 H 1S 0.00931 0.00000 0.24568 0.53847
40 12 H 1S -0.00645 0.00000 -0.01031 0.00196 0.54486
41 13 H 1S 0.14903 0.00000 0.10242 -0.02115 -0.00499
42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
56 2S 0.00000 0.00000 0.00000 0.00000 0.00000
57 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
60 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 13 H 1S 0.51947
42 14 C 1S 0.00000 2.06763
43 2S 0.00000 -0.05165 0.84093
44 2PX 0.00000 0.00000 0.00000 0.58482
45 2PY 0.00000 0.00000 0.00000 0.00000 0.73183
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00000 -0.00679 0.14081 0.00575 0.00000
48 16 C 1S 0.00000 0.00000 -0.00301 -0.00737 0.00000
49 2S 0.00000 -0.00303 0.03017 0.09727 0.00000
50 2PX 0.00000 -0.00785 0.10941 0.10080 0.00000
51 2PY 0.00000 0.00000 0.00000 0.00000 0.15321
52 2PZ 0.00000 -0.00096 0.01224 0.02920 0.00000
53 17 H 1S 0.00000 0.00012 -0.00695 -0.00740 0.00000
54 18 H 1S 0.00000 0.00017 -0.01002 -0.01290 0.00000
55 19 C 1S 0.00000 0.00000 0.00003 0.00007 0.00000
56 2S 0.00000 0.00003 -0.00384 -0.00701 0.00000
57 2PX 0.00000 0.00007 -0.00732 -0.00928 0.00000
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00007
59 2PZ 0.00000 0.00000 -0.00013 0.00005 0.00000
60 20 H 1S 0.00000 0.00002 -0.00179 -0.00220 0.00000
46 47 48 49 50
46 2PZ 0.65138
47 15 H 1S 0.24789 0.54486
48 16 C 1S -0.00121 0.00017 2.06945
49 2S 0.01819 -0.01035 -0.05326 0.86202
50 2PX 0.03292 -0.00645 0.00000 0.00000 0.63447
51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.00601 -0.01031 0.00000 0.00000 0.00000
53 17 H 1S -0.00934 0.00196 -0.00674 0.13554 0.00931
54 18 H 1S -0.00025 -0.00499 -0.00688 0.14213 0.14903
55 19 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000
56 2S 0.00007 -0.00184 0.00000 0.00007 0.00020
57 2PX -0.00019 -0.00205 0.00000 0.00017 0.00035
58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.00034 0.00009 0.00000 0.00000 0.00001
60 20 H 1S 0.00023 0.00094 0.00000 0.00001 0.00002
51 52 53 54 55
51 2PY 0.66320
52 2PZ 0.00000 0.68219
53 17 H 1S 0.00000 0.24568 0.53847
54 18 H 1S 0.00000 0.10242 -0.02115 0.51947
55 19 C 1S 0.00000 0.00000 0.00000 0.00000 2.06753
56 2S 0.00000 0.00000 0.00000 0.00000 -0.05175
57 2PX 0.00000 0.00001 0.00001 -0.00001 0.00000
58 2PY -0.00007 0.00000 0.00000 0.00000 0.00000
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00698
56 57 58 59 60
56 2S 0.84362
57 2PX 0.00000 0.58548
58 2PY 0.00000 0.00000 0.73539
59 2PZ 0.00000 0.00000 0.00000 0.65795
60 20 H 1S 0.14550 0.00012 0.00000 0.25034 0.53594
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99082 0.99543 0.99540 0.00003
2 2S 1.16306 0.58830 0.57477 0.01353
3 2PX 0.95773 0.48193 0.47580 0.00613
4 2PY 0.87553 0.53211 0.34343 0.18868
5 2PZ 0.95710 0.48087 0.47623 0.00465
6 2 C 1S 1.99084 0.99542 0.99543 -0.00001
7 2S 1.16539 0.58241 0.58298 -0.00057
8 2PX 1.00420 0.50229 0.50191 0.00038
9 2PY 0.93565 0.48312 0.45253 0.03059
10 2PZ 0.94473 0.46988 0.47485 -0.00498
11 3 C 1S 1.99087 0.99543 0.99544 -0.00001
12 2S 1.16793 0.58346 0.58447 -0.00100
13 2PX 0.93034 0.46303 0.46731 -0.00428
14 2PY 0.93320 0.47949 0.45371 0.02578
15 2PZ 1.01617 0.50770 0.50846 -0.00076
16 4 C 1S 1.99082 0.99543 0.99540 0.00003
17 2S 1.16306 0.58830 0.57477 0.01353
18 2PX 0.95773 0.48193 0.47580 0.00613
19 2PY 0.87553 0.53211 0.34343 0.18868
20 2PZ 0.95710 0.48087 0.47623 0.00465
21 5 C 1S 1.99084 0.99542 0.99543 -0.00001
22 2S 1.16539 0.58241 0.58298 -0.00057
23 2PX 1.00420 0.50229 0.50191 0.00038
24 2PY 0.93565 0.48312 0.45253 0.03059
25 2PZ 0.94473 0.46988 0.47485 -0.00498
26 6 H 1S 0.87680 0.43764 0.43915 -0.00151
27 7 H 1S 0.87295 0.43583 0.43712 -0.00129
28 8 H 1S 0.87680 0.43764 0.43915 -0.00151
29 9 C 1S 1.99095 0.99545 0.99549 -0.00004
30 2S 1.16807 0.57958 0.58849 -0.00891
31 2PX 0.93443 0.46158 0.47285 -0.01127
32 2PY 0.93831 0.45370 0.48461 -0.03090
33 2PZ 1.00840 0.50170 0.50670 -0.00500
34 10 C 1S 1.99122 0.99564 0.99558 0.00006
35 2S 1.21052 0.61625 0.59427 0.02198
36 2PX 1.00512 0.50723 0.49790 0.00933
37 2PY 0.81731 0.55158 0.26573 0.28585
38 2PZ 1.05261 0.53164 0.52097 0.01068
39 11 H 1S 0.87604 0.43081 0.44522 -0.01441
40 12 H 1S 0.87538 0.43873 0.43665 0.00208
41 13 H 1S 0.85830 0.42175 0.43655 -0.01480
42 14 C 1S 1.99095 0.99545 0.99549 -0.00004
43 2S 1.16807 0.57958 0.58849 -0.00891
44 2PX 0.93443 0.46158 0.47285 -0.01127
45 2PY 0.93831 0.45370 0.48461 -0.03090
46 2PZ 1.00840 0.50170 0.50670 -0.00500
47 15 H 1S 0.87538 0.43873 0.43665 0.00208
48 16 C 1S 1.99122 0.99564 0.99558 0.00006
49 2S 1.21052 0.61625 0.59427 0.02198
50 2PX 1.00512 0.50723 0.49790 0.00933
51 2PY 0.81731 0.55158 0.26573 0.28585
52 2PZ 1.05261 0.53164 0.52097 0.01068
53 17 H 1S 0.87604 0.43081 0.44522 -0.01441
54 18 H 1S 0.85830 0.42175 0.43655 -0.01480
55 19 C 1S 1.99087 0.99543 0.99544 -0.00001
56 2S 1.16793 0.58346 0.58447 -0.00100
57 2PX 0.93034 0.46303 0.46731 -0.00428
58 2PY 0.93320 0.47949 0.45371 0.02578
59 2PZ 1.01617 0.50770 0.50846 -0.00076
60 20 H 1S 0.87295 0.43583 0.43712 -0.00129
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.742638 0.464558 -0.026367 -0.008663 -0.026187 -0.024070
2 C 0.464558 4.784904 0.519266 -0.026187 -0.009988 0.388891
3 C -0.026367 0.519266 4.786476 0.466129 -0.033075 -0.023651
4 C -0.008663 -0.026187 0.466129 4.742638 0.464558 0.001307
5 C -0.026187 -0.009988 -0.033075 0.464558 4.784904 0.000026
6 H -0.024070 0.388891 -0.023651 0.001307 0.000026 0.539746
7 H 0.001306 -0.023508 0.388990 -0.024527 0.001312 -0.003786
8 H 0.001307 0.000026 0.001319 -0.024070 0.388891 0.000002
9 C 0.000004 0.000791 -0.027716 0.428109 -0.023314 -0.000014
10 C 0.000000 -0.000008 0.000733 -0.022311 -0.003489 0.000000
11 H 0.000000 0.000000 0.000010 -0.003567 -0.000451 0.000000
12 H -0.000001 0.000022 -0.003783 -0.025411 0.001045 -0.000002
13 H 0.000000 0.000000 -0.000015 0.001313 0.000014 0.000000
14 C 0.428109 -0.023314 0.000734 0.000004 0.000791 -0.003005
15 H -0.025411 0.001045 -0.000017 -0.000001 0.000022 0.000020
16 C -0.022311 -0.003489 0.000008 0.000000 -0.000008 -0.000490
17 H -0.003567 -0.000451 -0.000013 0.000000 0.000000 0.000554
18 H 0.001313 0.000014 0.000000 0.000000 0.000000 -0.000018
19 C 0.466129 -0.033075 -0.010554 -0.026367 0.519266 0.001319
20 H -0.024527 0.001312 0.000033 0.001306 -0.023508 -0.000032
7 8 9 10 11 12
1 C 0.001306 0.001307 0.000004 0.000000 0.000000 -0.000001
2 C -0.023508 0.000026 0.000791 -0.000008 0.000000 0.000022
3 C 0.388990 0.001319 -0.027716 0.000733 0.000010 -0.003783
4 C -0.024527 -0.024070 0.428109 -0.022311 -0.003567 -0.025411
5 C 0.001312 0.388891 -0.023314 -0.003489 -0.000451 0.001045
6 H -0.003786 0.000002 -0.000014 0.000000 0.000000 -0.000002
7 H 0.535943 -0.000032 -0.003740 0.000030 0.000001 0.000944
8 H -0.000032 0.539746 -0.003005 -0.000490 0.000554 0.000020
9 C -0.003740 -0.003005 4.773289 0.553970 -0.023569 0.387655
10 C 0.000030 -0.000490 0.553970 4.804800 0.383785 -0.026935
11 H 0.000001 0.000554 -0.023569 0.383785 0.538470 0.001965
12 H 0.000944 0.000020 0.387655 -0.026935 0.001965 0.544865
13 H -0.000002 -0.000018 -0.023016 0.386696 -0.021153 -0.004989
14 C -0.000013 -0.000014 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.000033 -0.023651 0.000734 0.000008 -0.000013 -0.000017
20 H 0.000002 -0.003786 -0.000013 0.000000 0.000002 0.000000
13 14 15 16 17 18
1 C 0.000000 0.428109 -0.025411 -0.022311 -0.003567 0.001313
2 C 0.000000 -0.023314 0.001045 -0.003489 -0.000451 0.000014
3 C -0.000015 0.000734 -0.000017 0.000008 -0.000013 0.000000
4 C 0.001313 0.000004 -0.000001 0.000000 0.000000 0.000000
5 C 0.000014 0.000791 0.000022 -0.000008 0.000000 0.000000
6 H 0.000000 -0.003005 0.000020 -0.000490 0.000554 -0.000018
7 H -0.000002 -0.000013 0.000000 0.000000 0.000002 0.000000
8 H -0.000018 -0.000014 -0.000002 0.000000 0.000000 0.000000
9 C -0.023016 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 0.386696 0.000000 0.000000 0.000000 0.000000 0.000000
11 H -0.021153 0.000000 0.000000 0.000000 0.000000 0.000000
12 H -0.004989 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.519467 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 0.000000 4.773289 0.387655 0.553970 -0.023569 -0.023016
15 H 0.000000 0.387655 0.544865 -0.026935 0.001965 -0.004989
16 C 0.000000 0.553970 -0.026935 4.804800 0.383785 0.386696
17 H 0.000000 -0.023569 0.001965 0.383785 0.538470 -0.021153
18 H 0.000000 -0.023016 -0.004989 0.386696 -0.021153 0.519467
19 C 0.000000 -0.027716 -0.003783 0.000733 0.000010 -0.000015
20 H 0.000000 -0.003740 0.000944 0.000030 0.000001 -0.000002
19 20
1 C 0.466129 -0.024527
2 C -0.033075 0.001312
3 C -0.010554 0.000033
4 C -0.026367 0.001306
5 C 0.519266 -0.023508
6 H 0.001319 -0.000032
7 H 0.000033 0.000002
8 H -0.023651 -0.003786
9 C 0.000734 -0.000013
10 C 0.000008 0.000000
11 H -0.000013 0.000002
12 H -0.000017 0.000000
13 H 0.000000 0.000000
14 C -0.027716 -0.003740
15 H -0.003783 0.000944
16 C 0.000733 0.000030
17 H 0.000010 0.000001
18 H -0.000015 -0.000002
19 C 4.786476 0.388990
20 H 0.388990 0.535943
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.207373 0.017565 -0.001770 -0.001181 -0.001767 -0.000158
2 C 0.017565 0.022685 -0.011975 -0.001767 -0.000516 0.000092
3 C -0.001770 -0.011975 0.017007 0.017218 0.000368 -0.000014
4 C -0.001181 -0.001767 0.017218 0.207373 0.017565 0.000002
5 C -0.001767 -0.000516 0.000368 0.017565 0.022685 -0.000001
6 H -0.000158 0.000092 -0.000014 0.000002 -0.000001 -0.001493
7 H 0.000003 -0.000013 0.000113 -0.000164 0.000004 0.000029
8 H 0.000002 -0.000001 0.000003 -0.000158 0.000092 0.000000
9 C 0.000006 0.000035 -0.000742 -0.020717 -0.000727 0.000000
10 C 0.000000 0.000001 -0.000042 -0.003262 -0.000386 0.000000
11 H 0.000000 0.000000 0.000000 0.000015 0.000046 0.000000
12 H 0.000000 0.000000 0.000031 -0.000144 0.000001 0.000000
13 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000
14 C -0.020717 -0.000727 0.000033 0.000006 0.000035 0.000021
15 H -0.000144 0.000001 0.000000 0.000000 0.000000 0.000000
16 C -0.003262 -0.000386 0.000004 0.000000 0.000001 -0.000007
17 H 0.000015 0.000046 -0.000001 0.000000 0.000000 0.000018
18 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.017218 0.000368 -0.000501 -0.001770 -0.011975 0.000003
20 H -0.000164 0.000004 -0.000001 0.000003 -0.000013 0.000000
7 8 9 10 11 12
1 C 0.000003 0.000002 0.000006 0.000000 0.000000 0.000000
2 C -0.000013 -0.000001 0.000035 0.000001 0.000000 0.000000
3 C 0.000113 0.000003 -0.000742 -0.000042 0.000000 0.000031
4 C -0.000164 -0.000158 -0.020717 -0.003262 0.000015 -0.000144
5 C 0.000004 0.000092 -0.000727 -0.000386 0.000046 0.000001
6 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000
7 H -0.001291 0.000000 0.000031 0.000000 0.000000 -0.000001
8 H 0.000000 -0.001493 0.000021 -0.000007 0.000018 0.000000
9 C 0.000031 0.000021 -0.058589 0.024055 -0.000125 0.000745
10 C 0.000000 -0.000007 0.024055 0.311118 -0.001597 -0.000333
11 H 0.000000 0.000018 -0.000125 -0.001597 -0.012741 0.000001
12 H -0.000001 0.000000 0.000745 -0.000333 0.000001 0.001724
13 H 0.000000 0.000000 -0.000153 -0.001653 -0.000025 0.000052
14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 C -0.000001 -0.000014 0.000033 0.000004 -0.000001 0.000000
20 H 0.000000 0.000029 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 -0.020717 -0.000144 -0.003262 0.000015 0.000004
2 C 0.000000 -0.000727 0.000001 -0.000386 0.000046 0.000000
3 C 0.000000 0.000033 0.000000 0.000004 -0.000001 0.000000
4 C 0.000004 0.000006 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000035 0.000000 0.000001 0.000000 0.000000
6 H 0.000000 0.000021 0.000000 -0.000007 0.000018 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 C -0.000153 0.000000 0.000000 0.000000 0.000000 0.000000
10 C -0.001653 0.000000 0.000000 0.000000 0.000000 0.000000
11 H -0.000025 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000052 0.000000 0.000000 0.000000 0.000000 0.000000
13 H -0.013028 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 0.000000 -0.058589 0.000745 0.024055 -0.000125 -0.000153
15 H 0.000000 0.000745 0.001724 -0.000333 0.000001 0.000052
16 C 0.000000 0.024055 -0.000333 0.311118 -0.001597 -0.001653
17 H 0.000000 -0.000125 0.000001 -0.001597 -0.012741 -0.000025
18 H 0.000000 -0.000153 0.000052 -0.001653 -0.000025 -0.013028
19 C 0.000000 -0.000742 0.000031 -0.000042 0.000000 0.000000
20 H 0.000000 0.000031 -0.000001 0.000000 0.000000 0.000000
19 20
1 C 0.017218 -0.000164
2 C 0.000368 0.000004
3 C -0.000501 -0.000001
4 C -0.001770 0.000003
5 C -0.011975 -0.000013
6 H 0.000003 0.000000
7 H -0.000001 0.000000
8 H -0.000014 0.000029
9 C 0.000033 0.000000
10 C 0.000004 0.000000
11 H -0.000001 0.000000
12 H 0.000000 0.000000
13 H 0.000000 0.000000
14 C -0.000742 0.000031
15 H 0.000031 -0.000001
16 C -0.000042 0.000000
17 H 0.000000 0.000000
18 H 0.000000 0.000000
19 C 0.017007 0.000113
20 H 0.000113 -0.001291
Mulliken charges and spin densities:
1 2
1 C 0.055741 0.213022
2 C -0.040811 0.025412
3 C -0.038509 0.019733
4 C 0.055741 0.213022
5 C -0.040811 0.025412
6 H 0.123203 -0.001508
7 H 0.127045 -0.001291
8 H 0.123203 -0.001508
9 C -0.040165 -0.056127
10 C -0.076790 0.327897
11 H 0.123965 -0.014409
12 H 0.124620 0.002075
13 H 0.141703 -0.014804
14 C -0.040165 -0.056127
15 H 0.124620 0.002075
16 C -0.076790 0.327897
17 H 0.123965 -0.014409
18 H 0.141703 -0.014804
19 C -0.038509 0.019733
20 H 0.127045 -0.001291
Sum of Mulliken charges = 1.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.055741 0.213022
2 C 0.082392 0.023904
3 C 0.088536 0.018442
4 C 0.055741 0.213022
5 C 0.082392 0.023904
9 C 0.084455 -0.054052
10 C 0.188877 0.298684
14 C 0.084455 -0.054052
16 C 0.188877 0.298684
19 C 0.088536 0.018442
N-N= 4.458993291313D+02 E-N=-1.761452614282D+03 KE= 3.748927210823D+02
Orbital energies and kinetic energies (alpha):
1 2
1 O -10.253566 15.585117
2 O -10.253517 15.586644
3 O -10.219294 15.578500
4 O -10.219256 15.577992
5 O -10.217924 15.598263
6 O -10.217828 15.601199
7 O -10.217734 15.588077
8 O -10.217724 15.590268
9 O -10.215386 15.593704
10 O -10.215386 15.593721
11 O -1.020765 1.393976
12 O -0.961927 1.471766
13 O -0.921664 1.480542
14 O -0.899044 1.524978
15 O -0.876872 1.590697
16 O -0.787250 1.374455
17 O -0.759616 1.386274
18 O -0.722747 1.364569
19 O -0.703794 1.182006
20 O -0.650312 1.055122
21 O -0.635120 1.097418
22 O -0.603744 1.300228
23 O -0.596032 1.140367
24 O -0.587920 1.130018
25 O -0.568381 1.157499
26 O -0.552429 1.312609
27 O -0.537363 1.205315
28 O -0.533636 1.065515
29 O -0.501196 1.182418
30 O -0.492966 1.372848
31 O -0.482687 1.302805
32 O -0.473665 1.184104
33 O -0.417975 1.285200
34 O -0.394198 1.322577
35 O -0.369758 1.406444
36 V -0.177496 1.702899
37 V -0.111271 1.818284
38 V -0.094444 1.834096
39 V -0.029595 2.009313
40 V 0.060206 2.209493
41 V 0.139511 2.355748
42 V 0.149073 2.170573
43 V 0.179250 2.607362
44 V 0.196609 2.218666
45 V 0.215435 2.941446
46 V 0.221027 2.755480
47 V 0.239899 3.095259
48 V 0.241559 2.262775
49 V 0.262127 2.765024
50 V 0.285275 2.796851
51 V 0.320505 2.880048
52 V 0.343758 2.847372
53 V 0.379612 2.642513
54 V 0.398968 3.209447
55 V 0.425568 2.913181
56 V 0.438147 2.927630
57 V 0.477676 3.136309
58 V 0.505987 3.401065
59 V 0.568200 3.425078
60 V 0.582030 3.463596
Orbital energies and kinetic energies (beta):
1 2
1 O -10.250590 15.588146
2 O -10.250545 15.589625
3 O -10.218989 15.578689
4 O -10.218954 15.578000
5 O -10.218580 15.589819
6 O -10.218580 15.589788
7 O -10.217697 15.598990
8 O -10.217591 15.604303
9 O -10.210919 15.595938
10 O -10.210919 15.595937
11 O -1.014712 1.390743
12 O -0.954492 1.464578
13 O -0.913794 1.473511
14 O -0.897400 1.525964
15 O -0.864672 1.580175
16 O -0.781937 1.354064
17 O -0.755563 1.389328
18 O -0.718836 1.348960
19 O -0.700667 1.167087
20 O -0.648113 1.058009
21 O -0.633052 1.098240
22 O -0.601004 1.297839
23 O -0.593245 1.137027
24 O -0.585022 1.131515
25 O -0.567658 1.153547
26 O -0.549490 1.317993
27 O -0.535407 1.203274
28 O -0.517365 1.063861
29 O -0.499578 1.177125
30 O -0.491468 1.371653
31 O -0.481112 1.301630
32 O -0.450851 1.182907
33 O -0.391017 1.322568
34 O -0.388817 1.288654
35 V -0.300529 1.409922
36 V -0.147048 1.701467
37 V -0.103161 1.818362
38 V -0.073720 1.830362
39 V -0.008235 2.008867
40 V 0.076387 2.210954
41 V 0.141941 2.333361
42 V 0.150963 2.144772
43 V 0.181105 2.614872
44 V 0.198118 2.203625
45 V 0.221058 2.964153
46 V 0.226381 2.781205
47 V 0.242933 2.252938
48 V 0.246582 3.134415
49 V 0.269280 2.763173
50 V 0.290462 2.778701
51 V 0.324235 2.887520
52 V 0.347230 2.852863
53 V 0.381088 2.643937
54 V 0.401112 3.209010
55 V 0.429896 2.925396
56 V 0.440712 2.933942
57 V 0.481463 3.144023
58 V 0.511389 3.414307
59 V 0.571921 3.430586
60 V 0.585194 3.470524
Total kinetic energy from orbitals= 3.748927210823D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.02543 28.58283 10.19906 9.53421
2 C(13) -0.00086 -0.96531 -0.34445 -0.32199
3 C(13) -0.00167 -1.87695 -0.66974 -0.62608
4 C(13) 0.02543 28.58283 10.19906 9.53421
5 C(13) -0.00086 -0.96531 -0.34445 -0.32199
6 H(1) -0.00060 -2.67072 -0.95298 -0.89086
7 H(1) -0.00052 -2.31379 -0.82562 -0.77180
8 H(1) -0.00060 -2.67072 -0.95298 -0.89086
9 C(13) -0.01557 -17.50637 -6.24671 -5.83950
10 C(13) 0.03910 43.96106 15.68640 14.66383
11 H(1) -0.00509 -22.73226 -8.11143 -7.58267
12 H(1) 0.00068 3.02044 1.07777 1.00751
13 H(1) -0.00523 -23.37375 -8.34034 -7.79664
14 C(13) -0.01557 -17.50637 -6.24671 -5.83950
15 H(1) 0.00068 3.02044 1.07777 1.00751
16 C(13) 0.03910 43.96106 15.68640 14.66383
17 H(1) -0.00509 -22.73226 -8.11143 -7.58267
18 H(1) -0.00523 -23.37375 -8.34034 -7.79664
19 C(13) -0.00167 -1.87695 -0.66974 -0.62608
20 H(1) -0.00052 -2.31379 -0.82562 -0.77180
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.108607 0.223173 -0.114566
2 Atom -0.018619 0.029727 -0.011108
3 Atom -0.009496 0.024180 -0.014685
4 Atom -0.108607 0.223173 -0.114566
5 Atom -0.018619 0.029727 -0.011108
6 Atom 0.001644 -0.005045 0.003401
7 Atom -0.002049 -0.004027 0.006077
8 Atom 0.001644 -0.005045 0.003401
9 Atom 0.036899 -0.045312 0.008413
10 Atom -0.166134 0.333840 -0.167706
11 Atom -0.018374 -0.008984 0.027358
12 Atom 0.004335 -0.004463 0.000128
13 Atom 0.011771 -0.008295 -0.003476
14 Atom 0.036899 -0.045312 0.008413
15 Atom 0.004335 -0.004463 0.000128
16 Atom -0.166134 0.333840 -0.167706
17 Atom -0.018374 -0.008984 0.027358
18 Atom 0.011771 -0.008295 -0.003476
19 Atom -0.009496 0.024180 -0.014685
20 Atom -0.002049 -0.004027 0.006077
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 -0.001067 0.000000
2 Atom 0.000000 0.000118 0.000000
3 Atom 0.000000 -0.004396 0.000000
4 Atom 0.000000 -0.001067 0.000000
5 Atom 0.000000 0.000118 0.000000
6 Atom 0.000000 -0.003712 0.000000
7 Atom 0.000000 -0.003424 0.000000
8 Atom 0.000000 -0.003712 0.000000
9 Atom 0.000000 -0.004922 0.000000
10 Atom 0.000000 0.002162 0.000000
11 Atom 0.000000 -0.012128 0.000000
12 Atom 0.000000 -0.002217 0.000000
13 Atom 0.000000 0.027582 0.000000
14 Atom 0.000000 -0.004922 0.000000
15 Atom 0.000000 -0.002217 0.000000
16 Atom 0.000000 0.002162 0.000000
17 Atom 0.000000 -0.012128 0.000000
18 Atom 0.000000 0.027582 0.000000
19 Atom 0.000000 -0.004396 0.000000
20 Atom 0.000000 -0.003424 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.1148 -15.399 -5.495 -5.136 0.1711 0.0000 0.9853
1 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.9853 0.0000 -0.1711
Bcc 0.2232 29.948 10.686 9.989 0.0000 1.0000 0.0000
Baa -0.0186 -2.499 -0.892 -0.833 0.9999 0.0000 -0.0157
2 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.0157 0.0000 0.9999
Bcc 0.0297 3.989 1.423 1.331 0.0000 1.0000 0.0000
Baa -0.0172 -2.307 -0.823 -0.770 0.4959 0.0000 0.8684
3 C(13) Bbb -0.0070 -0.937 -0.334 -0.313 0.8684 0.0000 -0.4959
Bcc 0.0242 3.245 1.158 1.082 0.0000 1.0000 0.0000
Baa -0.1148 -15.399 -5.495 -5.136 0.1711 0.0000 0.9853
4 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.9853 0.0000 -0.1711
Bcc 0.2232 29.948 10.686 9.989 0.0000 1.0000 0.0000
Baa -0.0186 -2.499 -0.892 -0.833 0.9999 0.0000 -0.0157
5 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.0157 0.0000 0.9999
Bcc 0.0297 3.989 1.423 1.331 0.0000 1.0000 0.0000
Baa -0.0050 -2.692 -0.961 -0.898 0.0000 1.0000 0.0000
6 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.7843 0.0000 0.6204
Bcc 0.0063 3.381 1.206 1.128 -0.6204 0.0000 0.7843
Baa -0.0040 -2.149 -0.767 -0.717 0.0000 1.0000 0.0000
7 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.9393 0.0000 0.3430
Bcc 0.0073 3.909 1.395 1.304 -0.3430 0.0000 0.9393
Baa -0.0050 -2.692 -0.961 -0.898 0.0000 1.0000 0.0000
8 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.7843 0.0000 0.6204
Bcc 0.0063 3.381 1.206 1.128 -0.6204 0.0000 0.7843
Baa -0.0453 -6.080 -2.170 -2.028 0.0000 1.0000 0.0000
9 C(13) Bbb 0.0076 1.018 0.363 0.340 0.1656 0.0000 0.9862
Bcc 0.0377 5.062 1.806 1.689 0.9862 0.0000 -0.1656
Baa -0.1692 -22.708 -8.103 -7.574 -0.5737 0.0000 0.8191
10 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 0.8191 0.0000 0.5737
Bcc 0.3338 44.798 15.985 14.943 0.0000 1.0000 0.0000
Baa -0.0214 -11.413 -4.072 -3.807 0.9704 0.0000 0.2414
11 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 1.0000 0.0000
Bcc 0.0304 16.207 5.783 5.406 -0.2414 0.0000 0.9704
Baa -0.0045 -2.381 -0.850 -0.794 0.0000 1.0000 0.0000
12 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.3948 0.0000 0.9188
Bcc 0.0053 2.821 1.007 0.941 0.9188 0.0000 -0.3948
Baa -0.0245 -13.055 -4.658 -4.355 -0.6056 0.0000 0.7957
13 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 1.0000 0.0000
Bcc 0.0328 17.481 6.238 5.831 0.7957 0.0000 0.6056
Baa -0.0453 -6.080 -2.170 -2.028 0.0000 1.0000 0.0000
14 C(13) Bbb 0.0076 1.018 0.363 0.340 0.1656 0.0000 0.9862
Bcc 0.0377 5.062 1.806 1.689 0.9862 0.0000 -0.1656
Baa -0.0045 -2.381 -0.850 -0.794 0.0000 1.0000 0.0000
15 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.3948 0.0000 0.9188
Bcc 0.0053 2.821 1.007 0.941 0.9188 0.0000 -0.3948
Baa -0.1692 -22.708 -8.103 -7.574 -0.5737 0.0000 0.8191
16 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 0.8191 0.0000 0.5737
Bcc 0.3338 44.798 15.985 14.943 0.0000 1.0000 0.0000
Baa -0.0214 -11.413 -4.072 -3.807 0.9704 0.0000 0.2414
17 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 1.0000 0.0000
Bcc 0.0304 16.207 5.783 5.406 -0.2414 0.0000 0.9704
Baa -0.0245 -13.055 -4.658 -4.355 -0.6056 0.0000 0.7957
18 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 1.0000 0.0000
Bcc 0.0328 17.481 6.238 5.831 0.7957 0.0000 0.6056
Baa -0.0172 -2.307 -0.823 -0.770 0.4959 0.0000 0.8684
19 C(13) Bbb -0.0070 -0.937 -0.334 -0.313 0.8684 0.0000 -0.4959
Bcc 0.0242 3.245 1.158 1.082 0.0000 1.0000 0.0000
Baa -0.0040 -2.149 -0.767 -0.717 0.0000 1.0000 0.0000
20 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.9393 0.0000 0.3430
Bcc 0.0073 3.909 1.395 1.304 -0.3430 0.0000 0.9393
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Sep 1 17:12:09 2014, MaxMem= 131072000 cpu: 0.3
(Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l9999.exe)
Test job not archived.
1\1\ WCSS.WROC.PL-SUPERNOVA-WN292\SP\UB3LYP\STO-3G\C10H10(1+,2)\LANGNE
R\01-Sep-2014\0\\#p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1) nosym\\
Notitle\\1,2\C\C,1,1.42115359\C,2,1.4021734,1,120.85704891\C,3,1.42244
766,2,121.35373441,1,0.,0\C,4,1.42115359,3,117.78921668,2,0.,0\H,2,1.0
9761941,1,119.76455629,5,180.,0\H,3,1.09866227,2,119.62884041,1,180.,0
\H,5,1.09761941,4,119.76455629,3,180.,0\C,4,1.49760663,3,119.17161712,
2,180.,0\C,9,1.34426798,4,126.5934113,3,180.,0\H,10,1.09599008,9,122.6
4703396,4,0.,0\H,9,1.10040656,4,114.43382075,3,0.,0\H,10,1.09622825,9,
121.22829314,4,180.,0\C,1,1.49760663,2,123.0391662,3,180.,0\H,14,1.100
40656,1,114.43382075,2,180.,0\C,14,1.34426798,1,126.5934113,2,0.,0\H,1
6,1.09599008,14,122.64703396,1,0.,0\H,16,1.09622825,14,121.22829314,1,
180.,0\C,5,1.4021734,4,120.85704891,3,0.,0\H,19,1.09866227,5,119.62884
041,4,180.,0\\Version=EM64L-G09RevD.01\HF=-382.0813952\S2=0.777803\S2-
1=0.\S2A=0.750385\RMSD=4.779e-09\PG=C02H [SGH(C10H10)]\\@
WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM
THAT IS IN IT -- AND STOP THERE;
LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID.
SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN;
BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE.
-- MARK TWAIN
Job cpu time: 0 days 0 hours 0 minutes 37.4 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Sep 1 17:12:09 2014.
|
