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Text File  |  1990-10-18  |  21KB  |  422 lines

  1. C = 1.5 (.5,.5,.5)
  2. O = 1.4 (1.,0.,0.)
  3. S = 2.02 (.85,.85,0.)
  4. N = 1.5 (0.,0.,1.)
  5. N :                       -8.863  16.944  14.289
  6. C :                       -9.929  17.026  13.244
  7. C :                      -10.051  15.625  12.618
  8. O :                       -9.782  14.728  13.407
  9. N :                      -10.333  15.531  11.332
  10. C :                      -10.488  14.266  10.600
  11. C :                       -9.367  13.302  10.658
  12. O :                       -9.580  12.092  10.969
  13. C :                      -10.883  14.493   9.095
  14. C :                      -11.579  13.146   8.697
  15. C :                       -9.741  14.794   8.140
  16. C :                      -12.813  13.031   9.640
  17. N :                       -8.133  13.759  10.483
  18. C :                       -6.966  12.901  10.576
  19. C :                       -6.892  12.161  11.922
  20. O :                       -6.547  10.990  12.037
  21. C :                       -5.697  13.708  10.225
  22. C :                       -4.382  12.960  10.448
  23. C :                       -5.842  14.209   8.777
  24. N :                       -7.043  13.019  12.935
  25. C :                       -6.889  12.474  14.295
  26. C :                       -8.004  11.558  14.610
  27. O :                       -7.888  10.474  15.128
  28. C :                       -6.809  13.691  15.266
  29. C :                       -5.615  14.565  14.951
  30. C :                       -5.704  15.457  13.735
  31. O :                       -6.757  15.959  13.377
  32. O :                       -4.568  15.569  13.179
  33. N :                       -9.199  12.048  14.356
  34. C :                      -10.407  11.299  14.630
  35. C :                      -10.431   9.940  13.980
  36. O :                      -10.815   8.931  14.542
  37. C :                      -11.594  12.130  14.152
  38. C :                      -12.860  11.374  14.561
  39. C :                      -13.946  11.901  13.634
  40. O :                      -13.908  13.027  13.169
  41. N :                      -14.943  11.030  13.351
  42. N :                      -10.033   9.815  12.695
  43. C :                      -10.050   8.518  12.065
  44. C :                       -9.105   7.520  12.667
  45. O :                       -9.395   6.288  12.666
  46. C :                       -9.660   8.673  10.559
  47. S :                      -10.925   9.459   9.579
  48. N :                       -8.018   7.992  13.171
  49. C :                       -6.964   7.186  13.808
  50. C :                       -7.236   6.948  15.358
  51. O :                       -7.061   5.782  15.768
  52. C :                       -5.578   7.826  13.656
  53. S :                       -4.181   6.819  14.134
  54. N :                       -7.655   7.937  16.058
  55. C :                       -7.862   7.732  17.520
  56. C :                       -9.143   6.997  17.870
  57. O :                       -9.189   6.157  18.795
  58. C :                       -7.728   9.055  18.386
  59. O :                       -8.889   9.918  18.117
  60. C :                       -6.334   9.700  18.196
  61. N :                      -10.170   7.350  17.058
  62. C :                      -11.509   6.803  17.121
  63. C :                      -11.796   5.981  15.856
  64. O :                      -11.139   5.010  15.473
  65. C :                      -12.331   8.067  17.439
  66. O :                      -13.674   7.774  17.650
  67. N :                      -12.883   6.382  15.159
  68. C :                      -13.350   5.723  13.932
  69. C :                      -13.969   6.902  13.106
  70. O :                      -14.355   7.922  13.623
  71. C :                      -14.366   4.524  14.047
  72. C :                      -15.702   4.874  14.742
  73. C :                      -13.711   3.300  14.723
  74. C :                      -16.702   3.722  15.005
  75. N :                      -14.080   6.685  11.767
  76. C :                      -14.665   7.679  10.880
  77. C :                      -15.301   6.881   9.766
  78. O :                      -14.962   5.692   9.528
  79. C :                      -13.695   8.702  10.417
  80. S :                      -12.375   8.019   9.385
  81. N :                      -16.233   7.557   9.095
  82. C :                      -16.999   6.978   8.005
  83. C :                      -16.563   7.644   6.726
  84. O :                      -15.967   8.753   6.711
  85. C :                      -18.516   7.183   8.084
  86. O :                      -18.869   8.543   7.881
  87. N :                      -16.852   6.914   5.612
  88. C :                      -16.530   7.444   4.259
  89. C :                      -17.317   8.715   4.030
  90. O :                      -16.835   9.521   3.226
  91. C :                      -16.774   6.348   3.232
  92. C :                      -15.940   5.046   3.316
  93. C :                      -16.050   4.197   2.018
  94. C :                      -14.471   5.320   3.537
  95. N :                      -18.491   8.790   4.629
  96. C :                      -19.282  10.035   4.368
  97. C :                      -18.639  11.228   4.963
  98. O :                      -18.706  12.298   4.341
  99. C :                      -20.746   9.900   4.799
  100. C :                      -21.463   8.764   4.079
  101. C :                      -22.110   9.123   2.891
  102. C :                      -21.461   7.440   4.475
  103. C :                      -22.767   8.167   2.086
  104. C :                      -22.118   6.436   3.676
  105. C :                      -22.738   6.856   2.556
  106. O :                      -23.436   5.926   1.716
  107. N :                      -17.945  11.100   6.091
  108. C :                      -17.178  12.138   6.774
  109. C :                      -16.012  12.543   5.900
  110. O :                      -15.611  13.717   5.722
  111. C :                      -16.774  11.841   8.205
  112. C :                      -17.894  11.668   9.206
  113. C :                      -17.524  11.056  10.515
  114. O :                      -16.865  10.027  10.598
  115. N :                      -17.994  11.650  11.624
  116. N :                      -15.352  11.525   5.325
  117. C :                      -14.185  11.826   4.470
  118. C :                      -14.605  12.634   3.249
  119. O :                      -13.767  13.398   2.745
  120. C :                      -13.588  10.521   4.060
  121. C :                      -12.954   9.717   5.182
  122. C :                      -12.115   8.571   4.602
  123. C :                      -12.041  10.559   6.028
  124. N :                      -15.779  12.420   2.759
  125. C :                      -16.223  13.179   1.589
  126. C :                      -16.171  14.693   1.811
  127. O :                      -16.118  15.466   0.803
  128. C :                      -17.645  12.862   1.215
  129. C :                      -17.885  11.629   0.360
  130. C :                      -19.225  11.667  -0.391
  131. O :                      -20.201  11.466   0.276
  132. O :                      -19.127  11.873  -1.643
  133. N :                      -16.094  15.074   3.104
  134. C :                      -16.029  16.534   3.332
  135. C :                      -14.703  17.131   2.954
  136. O :                      -14.545  18.377   2.834
  137. C :                      -16.489  16.934   4.738
  138. C :                      -17.868  16.338   5.142
  139. O :                      -18.813  16.053   4.382
  140. N :                      -17.991  16.168   6.452
  141. N :                      -13.697  16.327   2.738
  142. C :                      -12.358  16.724   2.380
  143. C :                      -12.154  16.695   0.899
  144. O :                      -11.010  17.038   0.480
  145. C :                      -11.364  15.840   3.178
  146. C :                      -11.586  16.223   4.634
  147. C :                      -10.853  17.300   5.129
  148. C :                      -12.562  15.703   5.445
  149. C :                      -11.084  17.801   6.393
  150. C :                      -12.833  16.207   6.714
  151. C :                      -12.081  17.267   7.187
  152. O :                      -12.227  17.849   8.400
  153. N :                      -13.057  16.313   0.077
  154. C :                      -12.838  16.309  -1.389
  155. C :                      -12.984  17.799  -1.802
  156. O :                      -13.588  18.579  -1.084
  157. C :                      -13.850  15.490  -2.157
  158. S :                      -13.923  13.761  -1.584
  159. N :                      -12.380  18.063  -2.909
  160. C :                      -12.404  19.399  -3.608
  161. C :                      -13.642  19.696  -4.447
  162. O :                      -14.146  18.703  -4.956
  163. C :                      -11.228  19.392  -4.521
  164. C :                      -10.020  20.283  -4.456
  165. O :                      -10.067  21.380  -5.083
  166. N :                       -9.004  19.667  -3.808
  167. O :                      -13.881  20.890  -4.604
  168. N :                      -21.768   1.132   3.577
  169. C :                      -20.374   1.368   4.053
  170. C :                      -20.341   1.145   5.585
  171. O :                      -21.423   1.141   6.173
  172. C :                      -19.806   2.718   3.624
  173. C :                      -19.924   2.916   2.131
  174. C :                      -20.067   4.204   1.618
  175. C :                      -19.709   1.873   1.262
  176. C :                      -20.093   4.444   0.243
  177. C :                      -19.824   2.067  -0.123
  178. C :                      -20.011   3.332  -0.631
  179. N :                      -19.104   0.899   6.027
  180. C :                      -18.754   0.598   7.406
  181. C :                      -17.780   1.656   7.965
  182. O :                      -17.104   2.328   7.197
  183. C :                      -18.048  -0.765   7.638
  184. C :                      -18.993  -1.953   7.609
  185. C :                      -16.776  -0.916   6.799
  186. N :                      -17.741   1.753   9.278
  187. C :                      -16.872   2.691   9.950
  188. C :                      -15.457   2.100   9.881
  189. O :                      -15.312   0.857   9.926
  190. C :                      -17.272   3.010  11.382
  191. C :                      -18.513   3.844  11.511
  192. O :                      -18.658   4.774  10.724
  193. N :                      -19.333   3.415  12.473
  194. N :                      -14.509   3.031   9.767
  195. C :                      -13.137   2.542   9.571
  196. C :                      -12.213   3.224  10.580
  197. O :                      -12.347   4.333  11.118
  198. C :                      -12.666   2.760   8.116
  199. C :                      -13.007   1.731   7.035                 -12.978   1.763   6.996
  200. C :                      -12.270   0.520   6.830
  201. C :                      -14.070   2.781   6.746
  202. O :                      -12.812  -0.612   6.494
  203. O :                      -14.059   3.957   7.112
  204. N :                      -10.898   0.624   6.949
  205. N :                      -15.108   2.179   6.165
  206. N :                      -11.158   2.442  10.837
  207. C :                      -10.083   3.000  11.779
  208. C :                       -8.855   3.149  10.899
  209. O :                       -8.284   2.166  10.380
  210. C :                       -9.982   1.956  12.877
  211. C :                       -8.934   2.400  13.860
  212. N :                       -8.072   1.535  14.436
  213. C :                       -8.637   3.596  14.329
  214. C :                       -7.275   2.240  15.211
  215. N :                       -7.571   3.509  15.150
  216. N :                       -8.529   4.400  10.604
  217. C :                       -7.468   4.709   9.611
  218. C :                       -6.399   5.604  10.158
  219. O :                       -6.695   6.779  10.484
  220. C :                       -8.231   5.398   8.411
  221. C :                       -9.251   4.634   7.563
  222. C :                      -10.017   5.598   6.671
  223. C :                       -8.620   3.517   6.767
  224. N :                       -5.180   5.069  10.115
  225. C :                       -4.058   5.835  10.569
  226. C :                       -3.033   5.982   9.484
  227. O :                       -2.955   5.198   8.573
  228. C :                       -3.434   5.105  11.762
  229. S :                       -4.523   5.099  13.246
  230. N :                       -2.181   6.993   9.540
  231. C :                       -1.070   7.261   8.632
  232. C :                       -1.465   7.317   7.204
  233. O :                       -2.470   7.884   6.744
  234. N :                       -0.609   6.582   6.429
  235. C :                       -0.863   6.544   4.980
  236. C :                       -2.183   5.870   4.578
  237. O :                       -2.649   6.111   3.528
  238. C :                        0.309   5.921   4.206
  239. O :                        0.534   4.626   4.735
  240. N :                       -2.721   5.100   5.451
  241. C :                       -3.940   4.379   5.188
  242. C :                       -5.081   5.431   5.075
  243. O :                       -6.021   5.163   4.291
  244. C :                       -4.234   3.316   6.228
  245. C :                       -3.192   2.269   6.364
  246. N :                       -3.043   1.310   5.423
  247. C :                       -2.289   1.991   7.311
  248. C :                       -2.078   0.573   5.774
  249. N :                       -1.589   0.939   6.878
  250. N :                       -5.016   6.497   5.810
  251. C :                       -6.071   7.518   5.617
  252. C :                       -5.967   8.182   4.279
  253. O :                       -6.969   8.462   3.666
  254. C :                       -5.860   8.541   6.740
  255. C :                       -6.949   9.607   6.783
  256. C :                       -8.376   9.229   6.627
  257. C :                       -6.742  10.309   8.115
  258. N :                       -4.751   8.449   3.799
  259. C :                       -4.579   9.057   2.495
  260. C :                       -5.050   8.131   1.372
  261. O :                       -5.595   8.653   0.398
  262. C :                       -3.153   9.538   2.230
  263. C :                       -2.809  10.670   3.148
  264. C :                       -2.822   9.786   0.799
  265. C :                       -1.963   8.655   2.123
  266. N :                       -4.906   6.880   1.502
  267. C :                       -5.432   5.946   0.542
  268. C :                       -6.966   6.014   0.472
  269. O :                       -7.578   6.035  -0.614
  270. C :                       -4.996   4.506   0.854
  271. C :                       -3.497   4.444   0.582
  272. C :                       -3.246   3.857  -0.794
  273. O :                       -4.238   3.643  -1.500
  274. O :                       -2.114   3.611  -1.126
  275. N :                       -7.659   6.004   1.637
  276. C :                       -9.061   6.164   1.719
  277. C :                       -9.563   7.482   1.051
  278. O :                      -10.595   7.468   0.346
  279. C :                       -9.604   6.039   3.106
  280. N :                       -8.876   8.580   1.321
  281. C :                       -9.224   9.854   0.717
  282. C :                       -9.111   9.815  -0.829
  283. O :                       -9.956  10.390  -1.496
  284. C :                       -8.317  10.981   1.327
  285. C :                       -8.755  11.581   2.649
  286. C :                       -7.682  12.475   3.236
  287. C :                      -10.096  12.235   2.460
  288. N :                       -8.050   9.147  -1.297
  289. C :                       -7.838   8.961  -2.686
  290. C :                       -8.999   8.175  -3.284
  291. O :                       -9.508   8.504  -4.371
  292. C :                       -6.494   8.247  -3.047
  293. C :                       -6.271   8.027  -4.522
  294. C :                       -6.450   6.784  -5.047
  295. C :                       -6.009   9.104  -5.338
  296. C :                       -6.354   6.581  -6.467
  297. C :                       -5.898   8.958  -6.741
  298. C :                       -6.110   7.692  -7.259
  299. O :                       -5.925   7.520  -8.594
  300. N :                       -9.428   7.109  -2.664
  301. C :                      -10.566   6.290  -3.167
  302. C :                      -11.861   7.087  -3.142
  303. O :                      -12.650   7.046  -4.073
  304. C :                      -10.665   5.052  -2.327
  305. C :                       -9.594   4.104  -2.924
  306. C :                       -9.136   3.067  -1.933
  307. C :                      -10.280   3.540  -4.157
  308. N :                      -12.123   7.786  -2.036
  309. C :                      -13.351   8.545  -1.933
  310. C :                      -13.433   9.713  -2.873
  311. O :                      -14.472   9.937  -3.457
  312. C :                      -13.604   8.974  -0.463
  313. C :                      -14.784   9.899  -0.282
  314. C :                      -13.862   7.763   0.393
  315. N :                      -12.422  10.518  -2.958
  316. C :                      -12.433  11.758  -3.756
  317. C :                      -11.994  11.555  -5.212
  318. O :                      -12.410  12.303  -6.126
  319. C :                      -11.558  12.719  -3.005
  320. S :                      -12.040  13.127  -1.344
  321. N :                      -11.149  10.609  -5.463
  322. C :                      -10.685  10.359  -6.851
  323. C :                      -10.275  11.650  -7.524
  324. O :                       -9.494  12.483  -7.053
  325. N :                      -10.784  11.844  -8.710
  326. C :                      -10.398  13.043  -9.501
  327. C :                      -10.898  14.356  -9.065
  328. O :                      -10.430  15.331  -9.665
  329. C :                      -10.776  12.724 -10.968
  330. C :                      -12.310  12.519 -11.045
  331. C :                       -9.804  13.415 -11.966
  332. C :                      -12.707  11.349 -11.901
  333. C :                       -9.689  13.292 -13.466
  334. O :                      -12.515  10.193 -11.564
  335. O :                      -10.540  12.768 -14.159
  336. O :                      -13.225  11.772 -12.958
  337. O :                       -8.505  13.537 -13.781
  338. N :                      -11.703  14.491  -8.034
  339. C :                      -12.089  15.732  -7.456
  340. C :                      -10.797  16.222  -6.745
  341. O :                      -10.636  17.458  -6.608
  342. C :                      -13.234  15.678  -6.464
  343. C :                      -14.645  15.427  -7.037
  344. C :                      -15.675  15.167  -5.960
  345. N :                      -15.739  16.404  -5.124
  346. N :                      -15.629  13.808  -5.271
  347. C :                      -16.608  16.581  -4.143
  348. C :                      -16.379  13.225  -4.283
  349. N :                      -16.743  17.672  -3.416
  350. N :                      -16.987  14.046  -3.392
  351. N :                      -17.405  15.551  -3.871
  352. N :                      -16.705  11.943  -4.184
  353. N :                      -10.007  15.246  -6.287
  354. C :                       -8.844  15.673  -5.491
  355. C :                       -9.339  15.932  -4.075
  356. O :                      -10.524  15.922  -3.626
  357. N :                       -8.343  16.165  -3.187
  358. C :                       -8.584  16.432  -1.765
  359. C :                       -7.488  17.220  -1.123
  360. O :                       -6.411  17.409  -1.657
  361. C :                       -8.754  15.111  -1.032
  362. C :                       -7.638  14.114  -1.034
  363. C :                       -7.488  13.202  -2.069
  364. C :                       -6.667  14.205  -0.036
  365. C :                       -6.375  12.338  -2.106
  366. C :                       -5.573  13.387   0.027
  367. C :                       -5.457  12.470  -1.008
  368. N :                       -7.717  17.612   0.116
  369. C :                       -6.813  18.302   1.052
  370. C :                       -6.569  17.356   2.221
  371. O :                       -7.485  16.788   2.757
  372. C :                       -7.387  19.633   1.684
  373. C :                       -7.105  20.689   0.637
  374. C :                       -7.842  20.802  -0.543
  375. C :                       -6.003  21.541   0.896
  376. C :                       -7.445  21.790  -1.461
  377. C :                       -5.648  22.564  -0.027
  378. C :                       -6.382  22.681  -1.235
  379. N :                       -5.345  17.202   2.583
  380. C :                       -4.996  16.333   3.717
  381. C :                       -4.445  17.350   4.714
  382. O :                       -3.350  17.906   4.518
  383. C :                       -3.949  15.288   3.319
  384. C :                       -3.404  14.530   4.474
  385. C :                       -4.243  13.688   5.178
  386. C :                       -2.105  14.676   4.857
  387. C :                       -3.652  12.967   6.246
  388. C :                       -1.577  14.010   5.941
  389. C :                       -2.347  13.149   6.642
  390. O :                       -1.853  12.447   7.734
  391. N :                       -5.287  17.537   5.752
  392. C :                       -4.902  18.555   6.772
  393. C :                       -4.834  18.053   8.250
  394. O :                       -5.825  18.282   8.943
  395. C :                       -5.856  19.825   6.753
  396. O :                       -7.228  19.328   6.558
  397. O :                       -5.691  20.478   5.511
  398. C :                       -5.505  20.781   5.606
  399. C :                       -5.413  20.850   7.858
  400. N :                       -3.702  17.548   8.603
  401. C :                       -3.494  17.055   9.954
  402. C :                       -3.306  18.220  10.892
  403. O :                       -3.072  19.330  10.484
  404. C :                       -2.249  16.209   9.808
  405. C :                       -1.544  16.617   8.595
  406. C :                       -2.526  17.320   7.778
  407. N :                       -3.452  17.975  12.175
  408. C :                       -3.227  18.941  13.307
  409. C :                       -1.707  18.995  13.459
  410. O :                       -1.026  17.919  13.406
  411. C :                       -3.764  18.417  14.615
  412. C :                       -3.990  19.385  15.801
  413. C :                       -5.153  18.811  16.622
  414. C :                       -5.067  18.493  18.087
  415. N :                       -4.208  19.418  18.841
  416. N :                       -1.166  20.052  13.779
  417. C :                        0.148  20.539  13.902
  418. C :                        0.991  20.467  15.167
  419. O :                        0.427  20.710  16.268
  420. C :                        0.033  22.113  13.690
  421. O :                        2.226  20.205  15.000
  422.