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  1. DFT B3LYP BASIS=DEF2-SVP SCF=200 CHARGE=-1 MULT=1 GRADIENT EXTCHARGES
  2.  
  3. C -4.1308 2.6295 1.0878
  4. S -2.6244 1.8802 1.5628
  5. C -2.0802 0.8107 0.3515
  6. O -2.7550 0.6737 -0.6541
  7. C -0.8565 0.1859 0.5817
  8. C -0.2527 -0.6193 -0.2767
  9. C 1.1313 -1.1758 -0.0621
  10. C 1.7287 -1.8745 -1.1900
  11. C 2.9421 -2.5739 -1.0123
  12. C 3.6077 -2.4510 0.1934
  13. C 3.0336 -1.8448 1.2563
  14. C 1.8076 -1.1970 1.1971
  15. O 4.8115 -3.0664 0.3197
  16. H -4.8115 2.0049 0.5218
  17. H -4.6212 3.0736 1.9702
  18. H -0.3240 0.5151 1.4775
  19. H -0.8031 -0.8066 -1.1193
  20. H 1.3209 -1.9001 -2.1856
  21. H 3.4505 -3.0736 -1.8355
  22. H 3.5785 -1.9116 2.1856
  23. H 1.3907 -0.8109 2.1186
  24. H -3.9396 3.5347 0.5116
  25.  
  26. -0.0252 7.8017 -5.6165 7.6596
  27. 0.0698 7.0030 -5.2089 6.9992
  28. 0.2719 9.7675 -4.7850 6.3112
  29. 0.5973 10.4683 -2.4352 5.5388
  30. -0.5679 10.8025 -3.1641 4.6153
  31. -0.4157 10.2609 -1.1515 5.4075
  32. 0.2719 9.7605 -0.7651 6.2056
  33. -0.0597 10.5739 -0.4013 4.2080
  34. 0.0869 11.1478 -0.9411 3.4668
  35. 0.1303 9.2980 0.1248 3.4671
  36. 0.0187 8.7348 0.8685 4.0809
  37. -0.3204 9.6629 0.8196 2.0507
  38. 0.0882 10.1497 0.1194 1.3766
  39. 0.0882 8.7375 1.1157 1.5645
  40. 0.0882 10.3973 1.6649 2.1192
  41. -0.0430 8.3813 -1.0603 3.2689
  42. 0.0236 8.7637 -1.8968 2.6195
  43. 0.0236 8.1198 -1.4865 4.2608
  44. -0.0660 7.0054 -0.6445 2.7316
  45. 0.0186 6.7272 0.2673 3.2696
  46. 0.0186 7.0005 -0.4224 1.6757
  47. 0.0186 6.2364 -1.3296 2.8435
  48. 0.1000 8.0288 4.4954 3.2625
  49. 0.1000 9.0924 3.7226 1.0074
  50. 0.0882 10.9250 0.4167 -1.6301
  51. 0.0236 9.6723 2.8217 -0.7677
  52. -0.0660 8.7122 1.9407 -2.5721
  53. 0.0186 8.7578 2.0892 -3.6789
  54. 0.0186 8.8828 0.8532 -2.3964
  55. 0.0186 7.7758 2.1590 -2.1766
  56. 0.0876 12.4223 -2.9741 2.4957
  57. -0.0152 12.4911 -3.5630 0.4334
  58. 0.0295 12.4387 -2.5515 0.0567
  59. -0.0011 11.1547 -4.3542 0.3893
  60. -0.1906 11.2176 -5.7215 0.1263
  61. 0.1699 12.1764 -6.1706 0.0093
  62. -0.2341 9.9851 -6.3959 -0.1301
  63. 0.1656 9.9803 -7.4967 -0.4058
  64. 0.3226 8.7721 -5.7050 -0.1228
  65. -0.5579 7.5631 -6.3588 -0.0745
  66. 0.3992 7.6734 -7.2939 -0.1919
  67. -0.2341 8.7187 -4.3631 0.0294
  68. 0.1656 7.7893 -3.8362 -0.0617
  69. -0.1906 9.9257 -3.6707 0.2435
  70. 0.1699 9.9005 -2.6398 0.3541
  71. 0.2719 11.5431 -5.2793 3.2058
  72. -0.5679 10.3316 -7.6058 3.2724
  73. -0.4157 8.1737 -7.8702 4.9668
  74. 0.2719 9.1478 -7.7102 4.7087
  75. 0.0145 7.1730 -6.9791 4.3292
  76. 0.0779 6.4368 -6.8880 5.1130
  77. -0.0071 7.8735 -5.6768 3.9767
  78. 0.0256 8.4553 -5.2952 4.8453
  79. 0.0256 8.6301 -5.8605 3.1415
  80. -0.0174 6.8613 -4.6253 3.4944
  81. 0.0430 7.3249 -3.7316 3.1649
  82. 0.0430 6.2020 -5.0006 2.7243
  83. 0.6801 5.9512 -4.1402 4.6461
  84. -0.5838 6.2890 -3.2002 5.4192
  85. -0.6511 4.8090 -4.7202 4.9604
  86. 0.4641 4.5713 -4.2540 5.7778
  87. 0.5973 6.6110 -7.7980 3.1388
  88. -0.5679 5.3804 -7.6933 2.9470
  89. -0.4157 7.3835 -8.6059 2.4631
  90. 0.2719 8.3573 -8.6141 2.6513
  91. -0.0252 6.9235 -9.3677 1.3063
  92. 0.0698 6.4641 -8.6729 0.5843
  93. 0.0698 7.8289 -9.8222 0.8789
  94. 0.5973 5.8124 -10.3861 1.7017
  95. -0.5679 4.8802 -10.6107 0.9481
  96. -0.4157 3.6198 -9.8085 4.3056
  97. 0.2719 4.5933 -9.4845 4.5447
  98. -0.0597 2.4490 -8.9290 4.6221
  99. 0.1303 2.9598 -7.7357 5.4579
  100. 0.0187 3.7274 -7.1584 4.9983
  101. -0.3204 1.7710 -6.8017 5.8002
  102. 0.0882 2.0624 -6.1288 6.5749
  103. 0.0882 1.3395 -6.2840 4.9387
  104. 0.0882 0.9904 -7.4621 6.2127
  105. -0.0430 3.4043 -8.1760 6.8913
  106. -0.0660 4.3323 -7.1346 7.4955
  107. 0.0186 5.3424 -7.1711 7.0860
  108. 0.0186 3.9110 -6.1355 7.3743
  109. 0.5973 1.7858 -8.5090 3.2954
  110. -0.5679 0.5796 -8.4831 3.1989
  111. -0.4157 2.5607 -8.1486 2.2913
  112. 0.2719 3.5361 -8.2877 2.3455
  113. -0.0389 2.1282 -7.2872 1.1918
  114. 0.1007 1.0710 -7.1752 1.3089
  115. 0.3654 2.9011 -5.9172 1.0476
  116. 0.0043 2.3464 -5.2999 0.3324
  117. -0.2438 3.0174 -5.3341 2.4566
  118. 0.0642 3.5930 -5.9769 3.1544
  119. 0.0642 3.5023 -4.4382 2.4023
  120. 0.0642 2.0891 -5.0874 2.8645
  121. -0.6761 4.1979 -6.1380 0.4684
  122. 0.4102 4.5786 -5.2743 0.4400
  123. 0.5973 2.1974 -7.9525 -0.1964
  124. -0.5679 1.9325 -7.2868 -1.1913
  125. -0.4157 2.7389 -9.1267 -0.2907
  126. 0.2719 3.1379 -9.5822 0.5709
  127. -0.0252 3.0968 -9.8110 -1.5262
  128. 0.0698 3.1694 -10.8361 -1.3110
  129. 0.0698 2.2221 -9.7091 -2.1855
  130. 0.5973 4.3678 -9.3955 -2.2782
  131. -0.5679 4.7549 -10.2215 -3.1091
  132. -0.3479 4.8899 -8.1220 -2.1646
  133. 0.2747 4.5921 -7.5074 -1.4400
  134. -0.2637 5.9816 -7.6405 -3.0338
  135. 0.1560 5.7157 -7.8221 -4.0549
  136. -0.0007 5.9325 -6.0921 -2.9060
  137. 0.0327 5.9761 -5.7342 -1.9023
  138. 0.0327 6.8306 -5.7779 -3.5115
  139. 0.0390 4.8051 -5.3685 -3.6150
  140. 0.0285 4.8943 -4.2870 -3.4637
  141. 0.0285 4.8839 -5.5955 -4.6418
  142. 0.0486 3.4194 -5.6494 -3.1363
  143. 0.0687 3.1955 -6.7621 -3.2858
  144. 0.0687 3.3989 -5.2948 -2.0316
  145. -0.5295 2.5526 -4.7109 -3.9250
  146. 0.3456 2.9815 -4.3677 -4.7574
  147. 0.8076 1.3146 -4.3002 -3.6580
  148. -0.8627 0.6786 -4.8454 -2.6116
  149. 0.4478 1.1388 -5.5690 -2.0815
  150. 0.4478 -0.2471 -4.4826 -2.4492
  151. -0.8627 0.6179 -3.4626 -4.4001
  152. 0.4478 1.0108 -3.0283 -5.1893
  153. 0.4478 -0.3772 -3.3101 -4.1939
  154. 0.7341 7.3509 -8.1802 -2.8114
  155. -0.5894 7.6908 -8.6672 -1.7244
  156. -0.5163 8.1874 -8.0038 -3.8200
  157. 0.2936 7.8520 -7.4686 -4.6683
  158. -0.5819 10.0267 -6.1725 -4.6975
  159. -0.0875 9.6690 -1.7485 -5.4400
  160. 0.0969 9.0164 -1.1799 -6.0796
  161. 0.2985 8.7623 -2.2160 -4.2765
  162. -0.0297 8.3432 -1.2437 -3.9189
  163. -0.3192 7.6426 -3.1382 -4.5910
  164. 0.0791 7.0294 -3.3609 -3.7384
  165. 0.0791 7.0636 -2.6941 -5.3783
  166. 0.0791 8.0470 -4.0562 -4.9182
  167. -0.3192 9.6394 -2.7292 -3.0774
  168. 0.0791 10.2417 -3.6039 -3.2372
  169. 0.0791 10.3334 -1.8917 -2.7379
  170. 0.0791 8.9838 -2.9763 -2.3116
  171. 0.0621 7.5768 -0.1631 -7.4052
  172. -0.0024 5.6314 4.6412 -1.8357
  173. 0.0978 5.4645 3.6129 -2.2361
  174. -0.0343 6.2578 4.6363 -0.4710
  175. 0.0295 7.2224 4.0413 -0.5439
  176. 0.0118 5.3569 3.9444 0.5140
  177. -0.1256 5.4155 2.5196 0.5409
  178. 0.1330 5.9855 1.8874 -0.1049
  179. -0.1704 4.6655 1.8361 1.5729
  180. 0.1430 4.6372 0.7240 1.5965
  181. -0.1072 3.7781 2.5063 2.4334
  182. 0.1297 3.2896 1.9875 3.2641
  183. -0.1704 3.7693 3.9163 2.3216
  184. 0.1430 3.0996 4.4368 3.0084
  185. -0.1256 4.5968 4.6491 1.4184
  186. 0.1330 4.5982 5.6873 1.4477
  187. 0.5973 4.2097 5.2808 -1.9424
  188. -0.5679 3.2733 4.7097 -2.4203
  189. 0.0978 2.1485 6.8815 -1.2466
  190. 0.1330 2.1046 8.1798 1.4129
  191. 0.5366 3.5748 2.6312 -6.8019
  192. -0.5819 3.3296 1.6638 -7.5745
  193. -0.4157 3.5762 2.4683 -5.4584
  194. 0.2719 3.8284 3.2569 -4.9331
  195. -0.0875 3.5084 1.1465 -4.7351
  196. 0.0969 3.5272 0.3622 -5.5329
  197. 0.2985 4.7600 0.9106 -3.9300
  198. -0.0297 4.8610 1.7938 -3.3067
  199. -0.3192 4.6651 -0.3123 -3.0616
  200. 0.0791 3.8192 -0.1877 -2.3644
  201. 0.0791 4.6115 -1.2721 -3.5428
  202. 0.0791 5.6030 -0.4409 -2.6039
  203. -0.3192 6.0760 0.8296 -4.8111
  204. 0.0791 6.2204 1.8480 -5.1845
  205. 0.0791 6.8730 0.5203 -4.1324
  206. 0.0791 5.8885 0.0731 -5.5879
  207. 0.5973 2.2651 1.0855 -3.8165
  208. -0.5679 1.5614 0.0293 -3.9145
  209. -0.4157 2.0265 2.1702 -3.0123
  210. 0.2719 2.7616 2.8455 -2.9656
  211. 0.0337 1.0600 2.1448 -1.8996
  212. 0.0823 0.4784 1.1918 -1.9843
  213. -0.1825 1.8666 2.0289 -0.5379
  214. 0.0603 2.5095 2.9042 -0.3233
  215. 0.0603 1.1177 1.9681 0.2429
  216. 0.0603 2.4665 1.0793 -0.5796
  217. 0.5973 0.1076 3.3195 -1.8394
  218. -0.5679 0.1636 4.1511 -0.8846
  219. -0.2548 -0.8473 3.4480 -2.7768
  220. 0.0192 -1.2251 2.4105 -3.7639
  221. 0.0391 -1.4370 1.4110 -3.2951
  222. 0.0391 -0.5385 2.3019 -4.5236
  223. 0.0189 -2.5678 2.9663 -4.3141
  224. 0.0213 -3.4048 2.7304 -3.7576
  225. 0.0213 -2.7857 2.5684 -5.3332
  226. -0.0070 -2.3315 4.5222 -4.3809
  227. 0.0253 -3.2701 5.0107 -4.5103
  228. 0.0253 -1.6179 4.8259 -5.1132
  229. -0.0266 -1.7401 4.6279 -2.9191
  230. 0.0641 -1.1152 5.5078 -2.8301
  231. 0.5896 -2.7438 4.7403 -1.7839
  232. -0.5748 -3.3219 5.8522 -1.6053
  233. -0.5365 -3.0009 3.7335 -0.9532
  234. 0.6535 -3.1769 4.9400 1.2198
  235. -0.6257 -3.8701 5.4623 2.1149
  236. 0.3159 -2.5589 2.8223 -1.0050
  237. 0.1201 -4.8618 4.2338 0.0510
  238. -0.4157 -1.8727 5.2853 1.0998
  239. 0.2719 -1.4182 4.7601 0.3160
  240. -0.0389 -1.0934 6.1458 1.9818
  241. 0.1007 -1.5257 6.1648 2.9730
  242. 0.3654 0.3607 5.5828 2.1976
  243. 0.0043 0.9761 6.0086 2.9864
  244. -0.2438 0.2150 4.1086 2.6448
  245. 0.0642 -0.6933 4.1004 3.2230
  246. 0.0642 0.1314 3.4590 1.8089
  247. 0.0642 1.0594 3.7498 3.2502
  248. -0.6761 1.1761 5.6664 1.0075
  249. 0.4102 0.8773 4.9606 0.3881
  250. 0.5973 -0.9712 7.6583 1.5641
  251. -0.5679 -0.4398 8.4587 2.3132
  252. -0.5163 -1.6080 8.0281 0.4372
  253. 0.2936 -2.0115 7.2250 -0.0476
  254. 0.0381 -1.6321 9.4230 -0.1432
  255. -0.0303 -1.6479 9.4761 -1.5916
  256. -0.0122 -0.8896 8.8571 -2.0395
  257. -0.0122 -2.6122 9.0594 -1.8713
  258. 0.5366 -2.6266 10.3635 0.6004
  259. -0.4157 -2.5124 10.4116 1.9328
  260. 0.2719 -1.7445 9.8844 2.4011
  261. 0.2117 -4.3159 9.9690 3.2326
  262. 0.0352 -5.3042 10.3814 3.5764
  263. 0.0352 -4.6044 9.4767 2.3393
  264. -0.6546 -3.6946 9.1272 4.2425
  265. 0.4275 -3.9466 8.2129 4.0002
  266. -0.0173 -4.8637 9.1723 6.7994
  267. -0.0343 -0.4938 7.4571 5.9535
  268. 0.0295 -1.3797 7.0168 6.3640
  269. 0.0295 -0.8376 7.6976 4.9641
  270. 0.0118 0.6216 6.3974 5.8740
  271. -0.1256 0.3424 5.0393 5.9936
  272. 0.1330 -0.6454 4.6331 6.1218
  273. -0.1704 1.4565 4.1210 6.1833
  274. 0.1430 1.1763 3.1128 6.2708
  275. -0.1072 2.7946 4.4817 6.1665
  276. 0.1297 3.5191 3.7235 6.0258
  277. -0.1704 3.0499 5.8214 5.9261
  278. -0.1256 2.0123 6.7529 5.8320
  279. -0.0014 -3.8878 1.2334 8.9799
  280. 0.0876 -4.7581 1.8342 8.8518
  281. -0.0152 -2.6887 1.9768 8.1847
  282. 0.0295 -2.0791 2.5179 9.0054
  283. 0.0295 -1.9679 1.2536 7.8105
  284. -0.0011 -3.1720 3.0109 7.1835
  285. -0.1906 -2.8364 2.9046 5.7949
  286. 0.1699 -2.4223 1.9669 5.4501
  287. -0.2341 -3.0785 3.9605 4.8965
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  290. -0.5579 -3.9355 6.1964 4.6275
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  568.  
  569.  
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