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  1. Title "Zn-orbitals b3lyp energy point run"
  2.  
  3. start Zn-orbitals.E-b3lyp
  4.  
  5. ecce_print ecce.Zn-orbitals.1.E-b3lyp.out
  6.  
  7. echo
  8.  
  9. memory 1900 mb
  10.  
  11. charge 0
  12.  
  13. geometry autosym units angstrom noautoz
  14. Zn -8.017408 16.548141 5.527042
  15. B -9.294818 13.743021 6.189557
  16. C -5.033478 15.324345 7.151752
  17. H -5.031437 14.532926 6.575677
  18. H -4.232472 15.320810 7.716573
  19. H -5.038727 16.131421 6.597020
  20. C -6.262834 16.491020 9.000858
  21. H -6.200725 17.325874 8.492693
  22. H -5.489238 16.416777 9.598664
  23. H -7.085710 16.490010 9.530754
  24. C -6.278143 15.306416 8.035946
  25. C -6.453682 13.953881 8.758708
  26. H -5.629203 13.411706 8.696425
  27. H -6.674564 14.091004 9.713142
  28. C -8.089665 14.209186 7.204528
  29. C -5.852417 14.836211 2.957793
  30. H -5.793953 15.813237 3.007465
  31. H -5.417798 14.525350 2.138211
  32. H -5.404676 14.442016 3.737018
  33. C -7.311986 14.416763 2.945181
  34. C -8.069107 15.102879 1.805837
  35. H -9.011682 14.835958 1.833583
  36. H -7.680560 14.838483 0.946866
  37. H -8.001312 16.075865 1.909255
  38. C -7.492191 12.890996 2.914913
  39. H -7.910918 12.606145 2.064479
  40. H -6.619161 12.434427 3.011346
  41. C -8.509559 13.728880 4.750242
  42. C -11.729620 14.784948 6.116990
  43. H -12.213373 13.987468 6.294333
  44. C -12.263964 15.997835 5.857378
  45. H -13.187293 16.214755 5.817019
  46. C -10.010242 16.202381 5.797034
  47. C -11.300104 18.274870 5.381616
  48. C -11.949190 19.108209 6.292393
  49. C -12.621895 18.583963 7.537871
  50. H -13.526999 18.277900 7.316871
  51. H -12.672632 19.298109 8.205529
  52. H -12.102567 17.835978 7.898961
  53. C -11.955896 20.480440 6.042676
  54. H -12.394160 21.058222 6.655229
  55. C -11.338885 21.029939 4.921571
  56. C -11.309143 22.517828 4.683884
  57. H -11.665178 22.714799 3.793286
  58. H -10.385085 22.841062 4.745974
  59. H -11.857629 22.967326 5.361049
  60. C -10.751326 20.159226 4.004973
  61. H -10.350094 20.517814 3.220898
  62. C -10.732080 18.780429 4.200555
  63. C -10.135773 17.901130 3.143092
  64. H -10.131399 18.376386 2.285673
  65. H -10.670846 17.083448 3.059853
  66. H -9.217255 17.666785 3.391644
  67. C -6.825463 18.080677 5.154019
  68. H -7.308779 18.916793 5.318362
  69. H -6.536057 18.048101 4.218212
  70. H -6.041807 18.035474 5.739407
  71. C -10.035465 12.385437 6.645333
  72. C -10.434947 11.374824 5.769094
  73. H -10.243662 11.464723 4.842989
  74. C -11.106632 10.240220 6.215169
  75. H -11.354631 9.565721 5.593885
  76. C -11.414700 10.084916 7.552618
  77. H -11.859087 9.303093 7.858215
  78. C -11.064059 11.090226 8.442633
  79. H -11.290481 11.010175 9.361947
  80. C -10.384502 12.216244 7.990737
  81. H -10.148894 12.891501 8.614932
  82. N -7.482276 15.337477 7.161453
  83. N -7.948679 14.768533 4.247123
  84. N -10.349073 14.915504 6.076632
  85. N -11.194984 16.865012 5.658885
  86. O -7.557070 13.300847 8.061364
  87. O -8.357639 12.581397 4.038346
  88. end
  89.  
  90. BASIS "ao basis" cartesian PRINT
  91. # 6-311G** EMSL Basis Set Exchange Library 3/2/13 4:42 AM
  92. # Elements References
  93. # -------- ----------
  94. # H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
  95. # J. Chem. Phys. 72, 650 (1980)
  96. # Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
  97. # K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
  98. # J. Chem. Phys. 107, 5016 (1997).
  99. # Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
  100. # R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
  101. # I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
  102. # 103, 1878 (1995)
  103. #
  104. # Elements References
  105. # -------- ----------
  106. # H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
  107. # 650 (1980)
  108. # #BASIS SET: (5s,1p) -> [3s,1p]
  109. H S
  110. 33.8650000 0.0254938
  111. 5.0947900 0.1903730
  112. 1.1587900 0.8521610
  113. H S
  114. 0.3258400 1.0000000
  115. H S
  116. 0.1027410 1.0000000
  117. H P
  118. 0.7500000 1.0000000
  119. #BASIS SET: (11s,5p,1d) -> [4s,3p,1d]
  120. B S
  121. 2858.8900000 0.00215375
  122. 428.1400000 0.0165823
  123. 97.5282000 0.0821870
  124. 27.9693000 0.2766180
  125. 8.2157700 0.6293160
  126. 1.1127800 0.1737700
  127. B SP
  128. 13.2415000 0.1174430 0.0418100
  129. 3.0016600 0.9180020 0.2365750
  130. 0.9128560 -0.00265105 0.8162140
  131. B SP
  132. 0.3154540 1.0000000 1.0000000
  133. B SP
  134. 0.0988563 1.0000000 1.0000000
  135. B D
  136. 0.4010000 1.0000000
  137. #BASIS SET: (11s,5p,1d) -> [4s,3p,1d]
  138. C S
  139. 4563.2400000 0.00196665
  140. 682.0240000 0.0152306
  141. 154.9730000 0.0761269
  142. 44.4553000 0.2608010
  143. 13.0290000 0.6164620
  144. 1.8277300 0.2210060
  145. C SP
  146. 20.9642000 0.1146600 0.0402487
  147. 4.8033100 0.9199990 0.2375940
  148. 1.4593300 -0.00303068 0.8158540
  149. C SP
  150. 0.4834560 1.0000000 1.0000000
  151. C SP
  152. 0.1455850 1.0000000 1.0000000
  153. C D
  154. 0.6260000 1.0000000
  155. #BASIS SET: (11s,5p,1d) -> [4s,3p,1d]
  156. N S
  157. 6293.4800000 0.00196979
  158. 949.0440000 0.0149613
  159. 218.7760000 0.0735006
  160. 63.6916000 0.2489370
  161. 18.8282000 0.6024600
  162. 2.7202300 0.2562020
  163. N SP
  164. 30.6331000 0.1119060 0.0383119
  165. 7.0261400 0.9216660 0.2374030
  166. 2.1120500 -0.00256919 0.8175920
  167. N SP
  168. 0.6840090 1.0000000 1.0000000
  169. N SP
  170. 0.2008780 1.0000000 1.0000000
  171. N D
  172. 0.9130000 1.0000000
  173. #BASIS SET: (11s,5p,1d) -> [4s,3p,1d]
  174. O S
  175. 8588.5000000 0.00189515
  176. 1297.2300000 0.0143859
  177. 299.2960000 0.0707320
  178. 87.3771000 0.2400010
  179. 25.6789000 0.5947970
  180. 3.7400400 0.2808020
  181. O SP
  182. 42.1175000 0.1138890 0.0365114
  183. 9.6283700 0.9208110 0.2371530
  184. 2.8533200 -0.00327447 0.8197020
  185. O SP
  186. 0.9056610 1.0000000 1.0000000
  187. O SP
  188. 0.2556110 1.0000000 1.0000000
  189. O D
  190. 1.2920000 1.0000000
  191. #BASIS SET: (13s,9p,1d) -> [6s,5p,1d]
  192. P S
  193. 77492.4000000 0.0007810
  194. 11605.8000000 0.0060680
  195. 2645.9600000 0.0311600
  196. 754.9760000 0.1234310
  197. 248.7550000 0.3782090
  198. 91.1565000 0.5632620
  199. P S
  200. 91.1565000 0.1602550
  201. 36.2257000 0.6276470
  202. 15.2113000 0.2638490
  203. P S
  204. 4.7941700 1.0000000
  205. P S
  206. 1.8079300 1.0000000
  207. P S
  208. 0.3568160 1.0000000
  209. P S
  210. 0.1147830 1.0000000
  211. P P
  212. 384.8430000 0.0092060
  213. 90.5521000 0.0698740
  214. 29.1339000 0.2924700
  215. 10.8862000 0.7281030
  216. P P
  217. 4.3525900 0.6283490
  218. 1.7770600 0.4280440
  219. P P
  220. 0.6970050 1.0000000
  221. P P
  222. 0.2535320 1.0000000
  223. P P
  224. 0.0684930 1.0000000
  225. P D
  226. 0.5500000 1.0000000
  227. #BASIS SET: (13s,10p,1d) -> [6s,5p,1d]
  228. Cl S
  229. 105819.0000000 0.0007380
  230. 15872.0000000 0.0057180
  231. 3619.6500000 0.0294950
  232. 1030.8000000 0.1172860
  233. 339.9080000 0.3629490
  234. 124.5380000 0.5841490
  235. Cl S
  236. 124.5380000 0.1341770
  237. 49.5135000 0.6242500
  238. 20.8056000 0.2917560
  239. Cl S
  240. 6.5834600 1.0000000
  241. Cl S
  242. 2.5646800 1.0000000
  243. Cl S
  244. 0.5597630 1.0000000
  245. Cl S
  246. 0.1832730 1.0000000
  247. Cl P
  248. 589.7760000 0.0023910
  249. 139.8490000 0.0185040
  250. 45.1413000 0.0813770
  251. 16.8733000 0.2215520
  252. 6.7411000 0.7725690
  253. Cl P
  254. 6.7411000 -1.5722440
  255. 2.7715200 0.9923890
  256. Cl P
  257. 1.0238700 1.0000000
  258. Cl P
  259. 0.3813680 1.0000000
  260. Cl P
  261. 0.1094370 1.0000000
  262. Cl D
  263. 0.7500000 1.0000000
  264. #BASIS SET: (8s,7p,6d) -> [6s,5p,3d]
  265. Zn S
  266. 30.3241270 0.2191430
  267. 16.3166820 -0.2325560
  268. 11.4081480 -0.9546850
  269. Zn S
  270. 2.5694920 1.0000000
  271. Zn S
  272. 1.0625950 1.0000000
  273. Zn S
  274. 0.1515530 1.0000000
  275. Zn S
  276. 0.0527470 1.0000000
  277. Zn S
  278. 0.0100000 1.0000000
  279. Zn P
  280. 111.8249800 0.0232770
  281. 19.1319100 -1.0095390
  282. Zn P
  283. 5.4688380 0.3201510
  284. 2.5056750 0.7180850
  285. Zn P
  286. 0.9418680 1.0000000
  287. Zn P
  288. 0.1711310 1.0000000
  289. Zn P
  290. 0.0499860 1.0000000
  291. Zn D
  292. 44.6456290 0.0472490
  293. 13.4383770 0.2189260
  294. 4.6820000 0.4525120
  295. 1.6032110 0.5185760
  296. Zn D
  297. 0.4827660 1.0000000
  298. Zn D
  299. 0.1100000 1.0000000
  300. end
  301.  
  302. ECP
  303. Zn nelec 10
  304. Zn ul
  305. 2 1.000000000 0.000000000
  306. Zn S
  307. 2 34.150000000 399.987282000
  308. 2 14.590000000 85.485655000
  309. Zn P
  310. 2 39.780000000 277.148960000
  311. 2 14.950000000 69.052205000
  312. Zn D
  313. 2 43.800000000 -34.149349000
  314. 2 14.980000000 -3.291831000
  315. END
  316.  
  317. dft
  318. mult 3
  319. XC b3lyp
  320. iterations 1600
  321. grid fine
  322. mulliken
  323. vectors input Zn-orbitals.movecs output Zn-orbitals.b3lyp.movecs
  324. end
  325.  
  326. task dft
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