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Ca3O8P2 error

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Jul 29th, 2016
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  1. EXECUTION OF GAMESS BEGUN Fri Jul 29 03:05:26 2016
  2.  
  3. ECHO OF THE FIRST FEW INPUT CARDS -
  4. INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
  5. INPUT CARD> $BASIS GBASIS=STO NGAUSS=6 $END
  6. INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=200 $END
  7. INPUT CARD> $GUESS PRTMO=.TRUE. $END
  8. INPUT CARD> $SCF DIRSCF=.TRUE. $END
  9. INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=200 IHREP=1 NPRT=1 $END
  10. INPUT CARD> $SYSTEM TIMLIM=120 MWORDS=1000 MEMDDI=1000 $END
  11. INPUT CARD>
  12. INPUT CARD> $DATA
  13. INPUT CARD>Title
  14. INPUT CARD>C1
  15. INPUT CARD>P 15.0 -16.27707 0.14120 -0.01531
  16. INPUT CARD>O 8.0 -17.52257 -0.01889 0.89613
  17. INPUT CARD>O 8.0 -16.05280 -1.36397 -0.84942
  18. INPUT CARD>O 8.0 -16.60972 1.43919 -1.11810
  19. INPUT CARD>O 8.0 -14.92929 0.50769 1.01462
  20. INPUT CARD>P 15.0 -2.97168 -0.11157 0.19706
  21. INPUT CARD>O 8.0 -4.44404 0.06340 0.65434
  22. INPUT CARD>O 8.0 -2.76008 -1.77984 -0.23152
  23. INPUT CARD>O 8.0 -2.72807 0.93360 -1.16669
  24. INPUT CARD>O 8.0 -1.96021 0.33722 1.53387
  25. INPUT CARD>Ca 20.0 0.50178 -0.52553 -0.88013
  26. INPUT CARD>Ca 20.0 14.42757 0.00656 0.00007
  27. INPUT CARD>Ca 20.0 28.94576 0.33436 -0.03140
  28. INPUT CARD> $END
  29. 1000000000 WORDS OF MEMORY AVAILABLE
  30.  
  31. BASIS OPTIONS
  32. -------------
  33. GBASIS=STO IGAUSS= 6 POLAR=NONE
  34. NDFUNC= 0 NFFUNC= 0 DIFFSP= F
  35. NPFUNC= 0 DIFFS= F BASNAM=
  36.  
  37.  
  38. RUN TITLE
  39. ---------
  40. Title
  41.  
  42. THE POINT GROUP OF THE MOLECULE IS C1
  43. THE ORDER OF THE PRINCIPAL AXIS IS 0
  44.  
  45. ATOM ATOMIC COORDINATES (BOHR)
  46. CHARGE X Y Z
  47. P 15.0 -30.7592021830 0.2668293095 -0.0289317049
  48. O 8.0 -33.1128559007 -0.0356969239 1.6934401494
  49. O 8.0 -30.3353933357 -2.5775295555 -1.6051710485
  50. O 8.0 -31.3878195328 2.7196747443 -2.1129026269
  51. O 8.0 -28.2122672912 0.9593949867 1.9173537817
  52. P 15.0 -5.6156609232 -0.2108367285 0.3723894031
  53. O 8.0 -8.3980178785 0.1198086276 1.2365233028
  54. O 8.0 -5.2157949042 -3.3634099020 -0.4375093607
  55. O 8.0 -5.1553047753 1.7642481821 -2.2047244126
  56. O 8.0 -3.7042597784 0.6372533976 2.8985940008
  57. CA 20.0 0.9482267061 -0.9931076983 -1.6632045336
  58. CA 20.0 27.2641539687 0.0123966025 0.0001322808
  59. CA 20.0 54.6995549064 0.6318487813 -0.0593373960
  60.  
  61. INTERNUCLEAR DISTANCES (ANGS.)
  62. ------------------------------
  63.  
  64. 1 P 2 O 3 O 4 O 5 O
  65.  
  66. 1 P 0.0000000 1.5516514 * 1.7353885 * 1.7353904 * 1.7353909 *
  67. 2 O 1.5516514 * 0.0000000 2.6488505 * 2.6488516 * 2.6488540 *
  68. 3 O 1.7353885 * 2.6488505 * 0.0000000 2.8705496 * 2.8705454 *
  69. 4 O 1.7353904 * 2.6488516 * 2.8705496 * 0.0000000 2.8705456 *
  70. 5 O 1.7353909 * 2.6488540 * 2.8705454 * 2.8705456 * 0.0000000
  71. 6 P 13.3094852 14.5679679 13.1825387 13.7887867 12.0015134
  72. 7 O 11.8522185 13.0810237 11.7924547 12.3708573 10.5008411
  73. 8 O 13.6545289 14.9098508 13.3135703 14.2464278 12.4448917
  74. 9 O 13.6209021 14.9679556 13.5250848 13.8909391 12.4019870
  75. 10 O 14.4017660 15.5794921 14.3935823 14.9283430 12.9805900
  76. 11 CA 16.8143465 18.1187466 16.5758271 17.2255678 15.5812561
  77. 12 CA 30.7049390 31.9627129 30.5229904 31.0904504 29.3786601
  78. 13 CA 45.2232454 46.4789285 45.0380271 45.5818311 43.8878595
  79.  
  80. 6 P 7 O 8 O 9 O 10 O
  81.  
  82. 1 P 13.3094852 11.8522185 13.6545289 13.6209021 14.4017660
  83. 2 O 14.5679679 13.0810237 14.9098508 14.9679556 15.5794921
  84. 3 O 13.1825387 11.7924547 13.3135703 13.5250848 14.3935823
  85. 4 O 13.7887867 12.3708573 14.2464278 13.8909391 14.9283430
  86. 5 O 12.0015134 10.5008411 12.4448917 12.4019870 12.9805900
  87. 6 P 0.0000000 1.5516325 * 1.7353905 * 1.7353790 * 1.7353804 *
  88. 7 O 1.5516325 * 0.0000000 2.6491514 * 2.6491416 * 2.6491436 *
  89. 8 O 1.7353905 * 2.6491514 * 0.0000000 2.8702481 * 2.8702503 *
  90. 9 O 1.7353790 * 2.6491416 * 2.8702481 * 0.0000000 2.8702443 *
  91. 10 O 1.7353804 * 2.6491436 * 2.8702503 * 2.8702443 * 0.0000000
  92. 11 CA 3.6601401 5.2117725 3.5543943 3.5557148 3.5543112
  93. 12 CA 17.4007661 18.8830338 17.2817873 17.2202415 16.4627219
  94. 13 CA 31.9213725 33.3979401 31.7768812 31.6998341 30.9455822
  95.  
  96. 11 CA 12 CA 13 CA
  97.  
  98. 1 P 16.8143465 30.7049390 45.2232454
  99. 2 O 18.1187466 31.9627129 46.4789285
  100. 3 O 16.5758271 30.5229904 45.0380271
  101. 4 O 17.2255678 31.0904504 45.5818311
  102. 5 O 15.5812561 29.3786601 43.8878595
  103. 6 P 3.6601401 17.4007661 31.9213725
  104. 7 O 5.2117725 18.8830338 33.3979401
  105. 8 O 3.5543943 17.2817873 31.7768812
  106. 9 O 3.5557148 17.2202415 31.6998341
  107. 10 O 3.5543112 16.4627219 30.9455822
  108. 11 CA 0.0000000 13.9637208 28.4696286
  109. 12 CA 13.9637208 0.0000000 14.5219243
  110. 13 CA 28.4696286 14.5219243 0.0000000
  111.  
  112. * ... LESS THAN 3.000
  113.  
  114.  
  115. ATOMIC BASIS SET
  116. ----------------
  117. THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
  118. THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
  119.  
  120. SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
  121.  
  122. P
  123.  
  124. 1 S 1 4857.4123708 0.009163596281
  125. 1 S 2 890.6012410 0.049361492943
  126. 1 S 3 249.1581331 0.168538304910
  127. 1 S 4 85.5925433 0.370562799722
  128. 1 S 5 33.2380893 0.416491529825
  129. 1 S 6 13.6892807 0.130334084108
  130.  
  131. 2 L 7 290.6649590 -0.013252788090 0.003759696623
  132. 2 L 8 57.5301810 -0.046991710139 0.037679369843
  133. 2 L 9 17.8803374 -0.033785371509 0.173896743514
  134. 2 L 10 6.8792103 0.250241786092 0.418036434734
  135. 2 L 11 2.9876457 0.595117252581 0.425859547735
  136. 2 L 12 1.3694566 0.240706176292 0.101708295508
  137.  
  138. 3 L 13 9.3255083 -0.007943126362 -0.007139358907
  139. 3 L 14 2.4974549 -0.071002641720 -0.018292770701
  140. 3 L 15 0.9365721 -0.178502692500 0.076216214285
  141. 3 L 16 0.4192269 0.151063505800 0.414509859729
  142. 3 L 17 0.2074540 0.735491476701 0.488962147134
  143. 3 L 18 0.1069147 0.276059312300 0.105881652107
  144.  
  145. O
  146.  
  147. 4 S 19 1355.5842345 0.009163596281
  148. 4 S 20 248.5448855 0.049361492943
  149. 4 S 21 69.5339023 0.168538304910
  150. 4 S 22 23.8867721 0.370562799722
  151. 4 S 23 9.2759326 0.416491529825
  152. 4 S 24 3.8203413 0.130334084108
  153.  
  154. 5 L 25 52.1877620 -0.013252788090 0.003759696623
  155. 5 L 26 10.3293201 -0.046991710139 0.037679369843
  156. 5 L 27 3.2103450 -0.033785371509 0.173896743514
  157. 5 L 28 1.2351354 0.250241786092 0.418036434734
  158. 5 L 29 0.5364202 0.595117252581 0.425859547735
  159. 5 L 30 0.2458806 0.240706176292 0.101708295508
  160.  
  161. O
  162.  
  163. 6 S 31 1355.5842345 0.009163596281
  164. 6 S 32 248.5448855 0.049361492943
  165. 6 S 33 69.5339023 0.168538304910
  166. 6 S 34 23.8867721 0.370562799722
  167. 6 S 35 9.2759326 0.416491529825
  168. 6 S 36 3.8203413 0.130334084108
  169.  
  170. 7 L 37 52.1877620 -0.013252788090 0.003759696623
  171. 7 L 38 10.3293201 -0.046991710139 0.037679369843
  172. 7 L 39 3.2103450 -0.033785371509 0.173896743514
  173. 7 L 40 1.2351354 0.250241786092 0.418036434734
  174. 7 L 41 0.5364202 0.595117252581 0.425859547735
  175. 7 L 42 0.2458806 0.240706176292 0.101708295508
  176.  
  177. O
  178.  
  179. 8 S 43 1355.5842345 0.009163596281
  180. 8 S 44 248.5448855 0.049361492943
  181. 8 S 45 69.5339023 0.168538304910
  182. 8 S 46 23.8867721 0.370562799722
  183. 8 S 47 9.2759326 0.416491529825
  184. 8 S 48 3.8203413 0.130334084108
  185.  
  186. 9 L 49 52.1877620 -0.013252788090 0.003759696623
  187. 9 L 50 10.3293201 -0.046991710139 0.037679369843
  188. 9 L 51 3.2103450 -0.033785371509 0.173896743514
  189. 9 L 52 1.2351354 0.250241786092 0.418036434734
  190. 9 L 53 0.5364202 0.595117252581 0.425859547735
  191. 9 L 54 0.2458806 0.240706176292 0.101708295508
  192.  
  193. O
  194.  
  195. 10 S 55 1355.5842345 0.009163596281
  196. 10 S 56 248.5448855 0.049361492943
  197. 10 S 57 69.5339023 0.168538304910
  198. 10 S 58 23.8867721 0.370562799722
  199. 10 S 59 9.2759326 0.416491529825
  200. 10 S 60 3.8203413 0.130334084108
  201.  
  202. 11 L 61 52.1877620 -0.013252788090 0.003759696623
  203. 11 L 62 10.3293201 -0.046991710139 0.037679369843
  204. 11 L 63 3.2103450 -0.033785371509 0.173896743514
  205. 11 L 64 1.2351354 0.250241786092 0.418036434734
  206. 11 L 65 0.5364202 0.595117252581 0.425859547735
  207. 11 L 66 0.2458806 0.240706176292 0.101708295508
  208.  
  209. P
  210.  
  211. 12 S 67 4857.4123708 0.009163596281
  212. 12 S 68 890.6012410 0.049361492943
  213. 12 S 69 249.1581331 0.168538304910
  214. 12 S 70 85.5925433 0.370562799722
  215. 12 S 71 33.2380893 0.416491529825
  216. 12 S 72 13.6892807 0.130334084108
  217.  
  218. 13 L 73 290.6649590 -0.013252788090 0.003759696623
  219. 13 L 74 57.5301810 -0.046991710139 0.037679369843
  220. 13 L 75 17.8803374 -0.033785371509 0.173896743514
  221. 13 L 76 6.8792103 0.250241786092 0.418036434734
  222. 13 L 77 2.9876457 0.595117252581 0.425859547735
  223. 13 L 78 1.3694566 0.240706176292 0.101708295508
  224.  
  225. 14 L 79 9.3255083 -0.007943126362 -0.007139358907
  226. 14 L 80 2.4974549 -0.071002641720 -0.018292770701
  227. 14 L 81 0.9365721 -0.178502692500 0.076216214285
  228. 14 L 82 0.4192269 0.151063505800 0.414509859729
  229. 14 L 83 0.2074540 0.735491476701 0.488962147134
  230. 14 L 84 0.1069147 0.276059312300 0.105881652107
  231.  
  232. O
  233.  
  234. 15 S 85 1355.5842345 0.009163596281
  235. 15 S 86 248.5448855 0.049361492943
  236. 15 S 87 69.5339023 0.168538304910
  237. 15 S 88 23.8867721 0.370562799722
  238. 15 S 89 9.2759326 0.416491529825
  239. 15 S 90 3.8203413 0.130334084108
  240.  
  241. 16 L 91 52.1877620 -0.013252788090 0.003759696623
  242. 16 L 92 10.3293201 -0.046991710139 0.037679369843
  243. 16 L 93 3.2103450 -0.033785371509 0.173896743514
  244. 16 L 94 1.2351354 0.250241786092 0.418036434734
  245. 16 L 95 0.5364202 0.595117252581 0.425859547735
  246. 16 L 96 0.2458806 0.240706176292 0.101708295508
  247.  
  248. O
  249.  
  250. 17 S 97 1355.5842345 0.009163596281
  251. 17 S 98 248.5448855 0.049361492943
  252. 17 S 99 69.5339023 0.168538304910
  253. 17 S 100 23.8867721 0.370562799722
  254. 17 S 101 9.2759326 0.416491529825
  255. 17 S 102 3.8203413 0.130334084108
  256.  
  257. 18 L 103 52.1877620 -0.013252788090 0.003759696623
  258. 18 L 104 10.3293201 -0.046991710139 0.037679369843
  259. 18 L 105 3.2103450 -0.033785371509 0.173896743514
  260. 18 L 106 1.2351354 0.250241786092 0.418036434734
  261. 18 L 107 0.5364202 0.595117252581 0.425859547735
  262. 18 L 108 0.2458806 0.240706176292 0.101708295508
  263.  
  264. O
  265.  
  266. 19 S 109 1355.5842345 0.009163596281
  267. 19 S 110 248.5448855 0.049361492943
  268. 19 S 111 69.5339023 0.168538304910
  269. 19 S 112 23.8867721 0.370562799722
  270. 19 S 113 9.2759326 0.416491529825
  271. 19 S 114 3.8203413 0.130334084108
  272.  
  273. 20 L 115 52.1877620 -0.013252788090 0.003759696623
  274. 20 L 116 10.3293201 -0.046991710139 0.037679369843
  275. 20 L 117 3.2103450 -0.033785371509 0.173896743514
  276. 20 L 118 1.2351354 0.250241786092 0.418036434734
  277. 20 L 119 0.5364202 0.595117252581 0.425859547735
  278. 20 L 120 0.2458806 0.240706176292 0.101708295508
  279.  
  280. O
  281.  
  282. 21 S 121 1355.5842345 0.009163596281
  283. 21 S 122 248.5448855 0.049361492943
  284. 21 S 123 69.5339023 0.168538304910
  285. 21 S 124 23.8867721 0.370562799722
  286. 21 S 125 9.2759326 0.416491529825
  287. 21 S 126 3.8203413 0.130334084108
  288.  
  289. 22 L 127 52.1877620 -0.013252788090 0.003759696623
  290. 22 L 128 10.3293201 -0.046991710139 0.037679369843
  291. 22 L 129 3.2103450 -0.033785371509 0.173896743514
  292. 22 L 130 1.2351354 0.250241786092 0.418036434734
  293. 22 L 131 0.5364202 0.595117252581 0.425859547735
  294. 22 L 132 0.2458806 0.240706176292 0.101708295508
  295.  
  296. CA
  297.  
  298. 23 S 133 8857.1570417 0.009163596281
  299. 23 S 134 1623.9500481 0.049361492943
  300. 23 S 135 454.3227021 0.168538304910
  301. 23 S 136 156.0721100 0.370562799722
  302. 23 S 137 60.6073675 0.416491529825
  303. 23 S 138 24.9614609 0.130334084108
  304.  
  305. 24 L 139 617.5690999 -0.013252788090 0.003759696623
  306. 24 L 140 122.2330419 -0.046991710139 0.037679369843
  307. 24 L 141 37.9899383 -0.033785371509 0.173896743514
  308. 24 L 142 14.6160986 0.250241786092 0.418036434734
  309. 24 L 143 6.3477816 0.595117252581 0.425859547735
  310. 24 L 144 2.9096527 0.240706176292 0.101708295508
  311.  
  312. 25 L 145 27.9066051 -0.007943126362 -0.007139358907
  313. 25 L 146 7.4736395 -0.071002641720 -0.018292770701
  314. 25 L 147 2.8026942 -0.178502692500 0.076216214285
  315. 25 L 148 1.2545375 0.151063505800 0.414509859729
  316. 25 L 149 0.6208067 0.735491476701 0.488962147134
  317. 25 L 150 0.3199424 0.276059312300 0.105881652107
  318.  
  319. 26 L 151 5.6970736 -0.007943126362 -0.007139358907
  320. 26 L 152 1.5257275 -0.071002641720 -0.018292770701
  321. 26 L 153 0.5721640 -0.178502692500 0.076216214285
  322. 26 L 154 0.2561111 0.151063505800 0.414509859729
  323. 26 L 155 0.1267363 0.735491476701 0.488962147134
  324. 26 L 156 0.0653155 0.276059312300 0.105881652107
  325.  
  326. CA
  327.  
  328. 27 S 157 8857.1570417 0.009163596281
  329. 27 S 158 1623.9500481 0.049361492943
  330. 27 S 159 454.3227021 0.168538304910
  331. 27 S 160 156.0721100 0.370562799722
  332. 27 S 161 60.6073675 0.416491529825
  333. 27 S 162 24.9614609 0.130334084108
  334.  
  335. 28 L 163 617.5690999 -0.013252788090 0.003759696623
  336. 28 L 164 122.2330419 -0.046991710139 0.037679369843
  337. 28 L 165 37.9899383 -0.033785371509 0.173896743514
  338. 28 L 166 14.6160986 0.250241786092 0.418036434734
  339. 28 L 167 6.3477816 0.595117252581 0.425859547735
  340. 28 L 168 2.9096527 0.240706176292 0.101708295508
  341.  
  342. 29 L 169 27.9066051 -0.007943126362 -0.007139358907
  343. 29 L 170 7.4736395 -0.071002641720 -0.018292770701
  344. 29 L 171 2.8026942 -0.178502692500 0.076216214285
  345. 29 L 172 1.2545375 0.151063505800 0.414509859729
  346. 29 L 173 0.6208067 0.735491476701 0.488962147134
  347. 29 L 174 0.3199424 0.276059312300 0.105881652107
  348.  
  349. 30 L 175 5.6970736 -0.007943126362 -0.007139358907
  350. 30 L 176 1.5257275 -0.071002641720 -0.018292770701
  351. 30 L 177 0.5721640 -0.178502692500 0.076216214285
  352. 30 L 178 0.2561111 0.151063505800 0.414509859729
  353. 30 L 179 0.1267363 0.735491476701 0.488962147134
  354. 30 L 180 0.0653155 0.276059312300 0.105881652107
  355.  
  356. CA
  357.  
  358. 31 S 181 8857.1570417 0.009163596281
  359. 31 S 182 1623.9500481 0.049361492943
  360. 31 S 183 454.3227021 0.168538304910
  361. 31 S 184 156.0721100 0.370562799722
  362. 31 S 185 60.6073675 0.416491529825
  363. 31 S 186 24.9614609 0.130334084108
  364.  
  365. 32 L 187 617.5690999 -0.013252788090 0.003759696623
  366. 32 L 188 122.2330419 -0.046991710139 0.037679369843
  367. 32 L 189 37.9899383 -0.033785371509 0.173896743514
  368. 32 L 190 14.6160986 0.250241786092 0.418036434734
  369. 32 L 191 6.3477816 0.595117252581 0.425859547735
  370. 32 L 192 2.9096527 0.240706176292 0.101708295508
  371.  
  372. 33 L 193 27.9066051 -0.007943126362 -0.007139358907
  373. 33 L 194 7.4736395 -0.071002641720 -0.018292770701
  374. 33 L 195 2.8026942 -0.178502692500 0.076216214285
  375. 33 L 196 1.2545375 0.151063505800 0.414509859729
  376. 33 L 197 0.6208067 0.735491476701 0.488962147134
  377. 33 L 198 0.3199424 0.276059312300 0.105881652107
  378.  
  379. 34 L 199 5.6970736 -0.007943126362 -0.007139358907
  380. 34 L 200 1.5257275 -0.071002641720 -0.018292770701
  381. 34 L 201 0.5721640 -0.178502692500 0.076216214285
  382. 34 L 202 0.2561111 0.151063505800 0.414509859729
  383. 34 L 203 0.1267363 0.735491476701 0.488962147134
  384. 34 L 204 0.0653155 0.276059312300 0.105881652107
  385.  
  386. TOTAL NUMBER OF BASIS SET SHELLS = 34
  387. NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 97
  388. NUMBER OF ELECTRONS = 154
  389. CHARGE OF MOLECULE = 0
  390. SPIN MULTIPLICITY = 1
  391. NUMBER OF OCCUPIED ORBITALS (ALPHA) = 77
  392. NUMBER OF OCCUPIED ORBITALS (BETA ) = 77
  393. TOTAL NUMBER OF ATOMS = 13
  394. THE NUCLEAR REPULSION ENERGY IS 805.8386771937
  395.  
  396. $NEO OPTIONS
  397. ------------
  398. NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
  399. NEOCI =NONE NUMULT= 2 NUCST = 1
  400. NAUXNB= 0 VNUCEX= F NUCOPT= F
  401. NTAUXB= 0 NEOHSS= F HSSINI=READH
  402. HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
  403. QMTOLN= 0.0E+00 USRDEX= F
  404. POSNEO= F POSPRP= F
  405. NEONCI= F LOCORB= 0
  406.  
  407. $CONTRL OPTIONS
  408. ---------------
  409. SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
  410. MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
  411. DFTTYP=NONE TDDFT =NONE
  412. MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
  413. PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
  414. ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
  415. PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
  416. NPRINT= 7 IREST = 0 GEOM =INPUT
  417. NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
  418. INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
  419.  
  420. $SYSTEM OPTIONS
  421. ---------------
  422. REPLICATED MEMORY= 1000000000 WORDS (ON EVERY NODE).
  423. DISTRIBUTED MEMDDI= 1000 MILLION WORDS IN AGGREGATE,
  424. MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 1000000000 WORDS/PROCESSOR.
  425. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2000000000 WORDS.
  426. TIMLIM= 120.00 MINUTES, OR 0.1 DAYS.
  427. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
  428. MXSEQ2= 300 MXSEQ3= 150
  429.  
  430. ----------------
  431. PROPERTIES INPUT
  432. ----------------
  433.  
  434. MOMENTS FIELD POTENTIAL DENSITY
  435. IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
  436. WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
  437. OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
  438. IEMINT= 0 IEFINT= 0 IEDINT= 0
  439. MORB = 0
  440. EXTRAPOLATION IN EFFECT
  441. SOSCF IN EFFECT
  442. ORBITAL PRINTING OPTION: NPREO= 1 97 2 1
  443.  
  444. -------------------------------
  445. INTEGRAL TRANSFORMATION OPTIONS
  446. -------------------------------
  447. NWORD = 0
  448. CUTOFF = 1.0E-09 MPTRAN = 0
  449. DIRTRF = T AOINTS =DUP
  450.  
  451. ----------------------
  452. INTEGRAL INPUT OPTIONS
  453. ----------------------
  454. NOPK = 1 NORDER= 0 SCHWRZ= T
  455.  
  456. ------------------------------------------
  457. THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
  458. ------------------------------------------
  459.  
  460. DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
  461. A = 97
  462.  
  463. ..... DONE SETTING UP THE RUN .....
  464. STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  465. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
  466.  
  467.  
  468. -----------------------------
  469. STATIONARY POINT LOCATION RUN
  470. -----------------------------
  471.  
  472. OBTAINING INITIAL HESSIAN, HESS=GUESS
  473. CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
  474.  
  475. PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
  476. METHOD =QA UPHESS =BFGS
  477. NNEG = 0 NFRZ = 0
  478. NSTEP = 200 IFOLOW = 1
  479. HESS =GUESS RESTAR = F
  480. IHREP = 1 HSSEND = F
  481. NPRT = 1 NPUN = 0
  482. OPTTOL = 5.000E-04 RMIN = 1.500E-03
  483. RMAX = 1.000E-01 RLIM = 7.000E-02
  484. DXMAX = 3.000E-01 PURIFY = F
  485. MOVIE = F TRUPD = T
  486. TRMAX = 5.000E-01 TRMIN = 5.000E-02
  487. ITBMAT = 5 STPT = F
  488. STSTEP = 1.000E-02 PROJCT= T
  489.  
  490. BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ...
  491.  
  492. COORDINATES OF ALL ATOMS ARE (ANGS)
  493. ATOM CHARGE X Y Z
  494. ------------------------------------------------------------
  495. P 15.0 -16.2770700000 0.1412000000 -0.0153100000
  496. O 8.0 -17.5225700000 -0.0188900000 0.8961300000
  497. O 8.0 -16.0528000000 -1.3639700000 -0.8494200000
  498. O 8.0 -16.6097200000 1.4391900000 -1.1181000000
  499. O 8.0 -14.9292900000 0.5076900000 1.0146200000
  500. P 15.0 -2.9716800000 -0.1115700000 0.1970600000
  501. O 8.0 -4.4440400000 0.0634000000 0.6543400000
  502. O 8.0 -2.7600800000 -1.7798400000 -0.2315200000
  503. O 8.0 -2.7280700000 0.9336000000 -1.1666900000
  504. O 8.0 -1.9602100000 0.3372200000 1.5338700000
  505. CA 20.0 0.5017800000 -0.5255300000 -0.8801300000
  506. CA 20.0 14.4275700000 0.0065600000 0.0000700000
  507. CA 20.0 28.9457600000 0.3343600000 -0.0314000000
  508.  
  509. ********************
  510. 1 ELECTRON INTEGRALS
  511. ********************
  512. ...... END OF ONE-ELECTRON INTEGRALS ......
  513. STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  514. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
  515.  
  516. -------------
  517. GUESS OPTIONS
  518. -------------
  519. GUESS =HUCKEL NORB = 0 NORDER= 0
  520. MIX = F PRTMO = T PUNMO = F
  521. TOLZ = 1.0E-08 TOLE = 1.0E-05
  522. SYMDEN= F PURIFY= F
  523.  
  524. INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
  525. HUCKEL GUESS REQUIRES 108053 WORDS.
  526. EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS
  527.  
  528. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
  529. 77 ORBITALS ARE OCCUPIED ( 45 CORE ORBITALS).
  530. 46=A 47=A 48=A 49=A 50=A 51=A 52=A
  531. 53=A 54=A 55=A 56=A 57=A 58=A 59=A
  532. 60=A 61=A 62=A 63=A 64=A 65=A 66=A
  533. 67=A 68=A 69=A 70=A 71=A 72=A 73=A
  534. 74=A 75=A 76=A 77=A 78=A 79=A 80=A
  535. 81=A 82=A 83=A 84=A 85=A 86=A 87=A
  536.  
  537. ----------------------
  538. INITIAL GUESS ORBITALS
  539. ----------------------
  540.  
  541. ASSIGNED OCCUPANCIES
  542.  
  543. 2.000000 2.000000 2.000000 2.000000 2.000000
  544. 2.000000 2.000000 2.000000 2.000000 2.000000
  545. 2.000000 2.000000 2.000000 2.000000 2.000000
  546. 2.000000 2.000000 2.000000 2.000000 2.000000
  547. 2.000000 2.000000 2.000000 2.000000 2.000000
  548. 2.000000 2.000000 2.000000 2.000000 2.000000
  549. 2.000000 2.000000 2.000000 2.000000 2.000000
  550. 2.000000 2.000000 2.000000 2.000000 2.000000
  551. 2.000000 2.000000 2.000000 2.000000 2.000000
  552. 2.000000 2.000000 2.000000 2.000000 2.000000
  553. 2.000000 2.000000 2.000000 2.000000 2.000000
  554. 2.000000 2.000000 2.000000 2.000000 2.000000
  555. 2.000000 2.000000 2.000000 2.000000 2.000000
  556. 2.000000 2.000000 2.000000 2.000000 2.000000
  557. 2.000000 2.000000 2.000000 2.000000 2.000000
  558. 2.000000 2.000000 0.000000 0.000000 0.000000
  559. 0.000000 0.000000 0.000000 0.000000 0.000000
  560. 0.000000 0.000000 0.000000 0.000000 0.000000
  561. 0.000000 0.000000 0.000000 0.000000 0.000000
  562. 0.000000 0.000000
  563.  
  564. 1 2 3 4 5
  565. -170.9552 -195.2287 -195.2037 -127.8285 -95.3892
  566. A A A A A
  567. 1 P 1 S 0.000000 0.000000 0.000000 0.000000 0.912148
  568. 2 P 1 S 0.000000 0.000000 0.000000 0.000000 -0.362439
  569. 3 P 1 X 0.000000 0.000000 0.000000 0.000000 -0.001398
  570. 4 P 1 Y 0.000000 0.000000 0.000000 0.000000 -0.000252
  571. 5 P 1 Z 0.000000 0.000000 0.000000 0.000000 0.000999
  572. 6 P 1 S 0.000000 0.000000 0.000000 0.000000 0.071859
  573. 7 P 1 X 0.000000 0.000000 0.000000 0.000000 0.001827
  574. 8 P 1 Y 0.000000 0.000000 0.000000 0.000000 0.000160
  575. 9 P 1 Z 0.000000 0.000000 0.000000 0.000000 -0.001727
  576. 10 O 2 S 0.000000 0.000000 0.000000 0.000000 0.222202
  577. 11 O 2 S 0.000000 0.000000 0.000000 0.000000 0.047336
  578. 12 O 2 X 0.000000 0.000000 0.000000 0.000000 -0.001440
  579. 13 O 2 Y 0.000000 0.000000 0.000000 0.000000 -0.000160
  580. 14 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.001210
  581. 15 O 3 S 0.000000 0.000000 0.000000 0.000000 0.231949
  582. 16 O 3 S 0.000000 0.000000 0.000000 0.000000 0.064333
  583. 17 O 3 X 0.000000 0.000000 0.000000 0.000000 -0.001403
  584. 18 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000242
  585. 19 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.001321
  586. 20 O 4 S 0.000000 0.000000 0.000000 0.000000 0.232011
  587. 21 O 4 S 0.000000 0.000000 0.000000 0.000000 0.064199
  588. 22 O 4 X 0.000000 0.000000 0.000000 0.000000 -0.001254
  589. 23 O 4 Y 0.000000 0.000000 0.000000 0.000000 -0.000503
  590. 24 O 4 Z 0.000000 0.000000 0.000000 0.000000 0.001402
  591. 25 O 5 S 0.000000 0.000000 0.000000 0.000000 0.221558
  592. 26 O 5 S 0.000000 0.000000 0.000000 0.000000 0.063530
  593. 27 O 5 X 0.000000 0.000000 0.000000 0.000000 -0.001818
  594. 28 O 5 Y 0.000000 0.000000 0.000000 0.000000 -0.000281
  595. 29 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000731
  596. 30 P 6 S -0.353878 0.000202 0.000196 0.827136 0.000000
  597. 31 P 6 S 0.030565 -0.000036 -0.000035 -0.173698 0.000000
  598. 32 P 6 X -0.000949 0.000001 0.000001 0.001215 0.000000
  599. 33 P 6 Y 0.000171 0.000000 0.000000 -0.000190 0.000000
  600. 34 P 6 Z 0.000297 0.000000 0.000000 -0.000398 0.000000
  601. 35 P 6 S 0.065870 -0.000024 -0.000024 -0.072522 0.000000
  602. 36 P 6 X -0.006874 0.000012 0.000011 0.027932 0.000000
  603. 37 P 6 Y 0.000665 -0.000001 -0.000001 -0.003407 0.000000
  604. 38 P 6 Z 0.002212 -0.000003 -0.000003 -0.008546 0.000000
  605. 39 O 7 S 0.165294 -0.000078 -0.000076 -0.229551 0.000000
  606. 40 O 7 S 0.049373 -0.000028 -0.000028 -0.077511 0.000000
  607. 41 O 7 X 0.004691 -0.000006 -0.000006 -0.013866 0.000000
  608. 42 O 7 Y -0.000471 0.000001 0.000001 0.001686 0.000000
  609. 43 O 7 Z -0.001464 0.000002 0.000002 0.004270 0.000000
  610. 44 O 8 S 0.139202 -0.000036 -0.000035 -0.129834 0.000000
  611. 45 O 8 S 0.043084 -0.000006 -0.000005 -0.023955 0.000000
  612. 46 O 8 X -0.002662 0.000002 0.000002 0.004367 0.000000
  613. 47 O 8 Y 0.004261 -0.000003 -0.000003 -0.007561 0.000000
  614. 48 O 8 Z 0.001652 -0.000001 -0.000001 -0.002947 0.000000
  615. 49 O 9 S 0.138216 -0.000036 -0.000035 -0.130137 0.000000
  616. 50 O 9 S 0.042423 -0.000006 -0.000006 -0.024386 0.000000
  617. 51 O 9 X -0.002796 0.000002 0.000002 0.004422 0.000000
  618. 52 O 9 Y -0.002220 0.000002 0.000002 0.004093 0.000000
  619. 53 O 9 Z 0.003967 -0.000003 -0.000003 -0.006949 0.000000
  620. 54 O 10 S 0.138438 -0.000036 -0.000035 -0.129077 0.000000
  621. 55 O 10 S 0.042777 -0.000006 -0.000005 -0.023917 0.000000
  622. 56 O 10 X -0.004642 0.000004 0.000004 0.007791 0.000000
  623. 57 O 10 Y -0.000767 0.000001 0.000001 0.001528 0.000000
  624. 58 O 10 Z -0.002559 0.000002 0.000002 0.004666 0.000000
  625. 59 CA11 S 0.867392 0.000495 0.000486 0.468759 0.000000
  626. 60 CA11 S -0.057497 -0.000026 -0.000025 -0.036442 0.000000
  627. 61 CA11 X 0.005877 -0.000008 -0.000008 -0.018292 0.000000
  628. 62 CA11 Y -0.000897 0.000001 0.000001 0.001863 0.000000
  629. 63 CA11 Z -0.001835 0.000002 0.000002 0.005776 0.000000
  630. 64 CA11 S -0.203793 -0.000101 -0.000099 -0.068505 0.000000
  631. 65 CA11 X 0.034502 -0.000047 -0.000046 -0.108181 0.000000
  632. 66 CA11 Y -0.004272 0.000005 0.000005 0.012407 0.000000
  633. 67 CA11 Z -0.010856 0.000015 0.000015 0.034203 0.000000
  634. 68 CA11 S 0.010676 -0.000002 -0.000002 -0.006063 0.000000
  635. 69 CA11 X 0.005393 -0.000007 -0.000007 -0.016911 0.000000
  636. 70 CA11 Y -0.000670 0.000001 0.000001 0.001946 0.000000
  637. 71 CA11 Z -0.001691 0.000002 0.000002 0.005334 0.000000
  638. 72 CA12 S -0.000449 0.718182 0.704448 -0.000613 0.000000
  639. 73 CA12 S 0.000011 -0.052931 -0.051919 0.000043 0.000000
  640. 74 CA12 X 0.000009 0.000000 0.000000 -0.000029 0.000000
  641. 75 CA12 Y -0.000017 0.000000 0.000000 0.000056 0.000000
  642. 76 CA12 Z 0.000002 0.000000 0.000000 -0.000004 0.000000
  643. 77 CA12 S 0.000114 -0.129405 -0.126931 0.000107 0.000000
  644. 78 CA12 X 0.000004 0.000000 0.000000 -0.000014 0.000000
  645. 79 CA12 Y -0.000008 0.000000 0.000000 0.000027 0.000000
  646. 80 CA12 Z 0.000001 0.000000 0.000000 -0.000002 0.000000
  647. 81 CA12 S 0.000001 -0.000927 -0.000909 0.000001 0.000000
  648. 82 CA12 X 0.000001 0.000000 0.000000 -0.000002 0.000000
  649. 83 CA12 Y -0.000001 0.000000 0.000000 0.000004 0.000000
  650. 84 CA12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
  651. 85 CA13 S -0.000001 -0.704448 0.718182 0.000001 0.000000
  652. 86 CA13 S 0.000000 0.051919 -0.052931 0.000000 0.000000
  653. 87 CA13 X 0.000003 0.000000 0.000000 -0.000010 0.000000
  654. 88 CA13 Y -0.000008 0.000000 0.000000 0.000026 0.000000
  655. 89 CA13 Z 0.000001 0.000000 0.000000 -0.000004 0.000000
  656. 90 CA13 S 0.000000 0.126931 -0.129405 0.000000 0.000000
  657. 91 CA13 X 0.000001 0.000000 0.000000 -0.000005 0.000000
  658. 92 CA13 Y -0.000004 0.000000 0.000000 0.000013 0.000000
  659. 93 CA13 Z 0.000001 0.000000 0.000000 -0.000002 0.000000
  660. 94 CA13 S 0.000000 0.000909 -0.000927 0.000000 0.000000
  661. 95 CA13 X 0.000000 0.000000 0.000000 -0.000001 0.000000
  662. 96 CA13 Y -0.000001 0.000000 0.000000 0.000002 0.000000
  663. 97 CA13 Z 0.000000 0.000000 0.000000 0.000000 0.000000
  664.  
  665. 6 7 8 9 10
  666. -45.4338 -44.1259 -43.6290 -43.8912 -45.3787
  667. A A A A A
  668. 1 P 1 S 0.000000 0.002426 0.000041 0.002281 0.000000
  669. 2 P 1 S 0.000000 0.001249 0.000245 -0.005040 0.000000
  670. 3 P 1 X 0.000000 -0.004366 -0.000288 0.002611 0.000000
  671. 4 P 1 Y 0.000000 -0.000293 0.002309 0.000982 0.000000
  672. 5 P 1 Z 0.000000 0.003954 -0.000382 0.001023 0.000000
  673. 6 P 1 S 0.000000 0.002059 -0.000226 0.002214 0.000000
  674. 7 P 1 X 0.000000 -0.034625 -0.010986 0.037941 0.000000
  675. 8 P 1 Y 0.000000 -0.001774 0.048593 0.013241 0.000000
  676. 9 P 1 Z 0.000000 0.040594 -0.007318 0.030760 0.000000
  677. 10 O 2 S 0.000000 0.829113 -0.008307 -0.213628 0.000000
  678. 11 O 2 S 0.000000 0.055102 -0.000671 -0.012658 0.000000
  679. 12 O 2 X 0.000000 0.008126 0.004341 -0.013373 0.000000
  680. 13 O 2 Y 0.000000 0.000015 -0.018963 -0.004984 0.000000
  681. 14 O 2 Z 0.000000 -0.011890 0.002820 -0.013061 0.000000
  682. 15 O 3 S 0.000000 -0.371045 -0.657495 -0.344801 0.000000
  683. 16 O 3 S 0.000000 -0.048513 -0.069129 -0.031829 0.000000
  684. 17 O 3 X 0.000000 0.008007 0.002475 -0.011401 0.000000
  685. 18 O 3 Y 0.000000 0.007588 -0.004284 0.001245 0.000000
  686. 19 O 3 Z 0.000000 -0.007241 0.007397 -0.007006 0.000000
  687. 20 O 4 S 0.000000 -0.338860 0.706810 -0.272071 0.000000
  688. 21 O 4 S 0.000000 -0.045181 0.074221 -0.024156 0.000000
  689. 22 O 4 X 0.000000 0.010543 0.000155 -0.009830 0.000000
  690. 23 O 4 Y 0.000000 -0.005453 -0.005177 -0.007341 0.000000
  691. 24 O 4 Z 0.000000 -0.006273 -0.005405 -0.006873 0.000000
  692. 25 O 5 S 0.000000 -0.054037 -0.043357 0.834057 0.000000
  693. 26 O 5 S 0.000000 -0.015346 -0.004595 0.092102 0.000000
  694. 27 O 5 X 0.000000 0.006716 0.002783 0.000086 0.000000
  695. 28 O 5 Y 0.000000 -0.000227 -0.014791 -0.000797 0.000000
  696. 29 O 5 Z 0.000000 -0.012575 0.001708 0.000149 0.000000
  697. 30 P 6 S 0.002569 0.000000 0.000000 0.000000 0.000403
  698. 31 P 6 S 0.000965 0.000000 0.000000 0.000000 -0.000181
  699. 32 P 6 X -0.004819 0.000000 0.000000 0.000000 -0.000323
  700. 33 P 6 Y 0.000380 0.000000 0.000000 0.000000 0.001916
  701. 34 P 6 Z 0.001511 0.000000 0.000000 0.000000 -0.001355
  702. 35 P 6 S -0.002367 0.000000 0.000000 0.000000 0.000059
  703. 36 P 6 X -0.063966 0.000000 0.000000 0.000000 -0.005643
  704. 37 P 6 Y 0.005780 0.000000 0.000000 0.000000 0.046920
  705. 38 P 6 Z 0.018600 0.000000 0.000000 0.000000 -0.032943
  706. 39 O 7 S 0.578618 0.000000 0.000000 0.000000 0.006998
  707. 40 O 7 S 0.090399 0.000000 0.000000 0.000000 0.001371
  708. 41 O 7 X 0.015314 0.000000 0.000000 0.000000 0.001944
  709. 42 O 7 Y -0.001144 0.000000 0.000000 0.000000 -0.017203
  710. 43 O 7 Z -0.004300 0.000000 0.000000 0.000000 0.012127
  711. 44 O 8 S -0.369896 0.000000 0.000000 0.000000 -0.523738
  712. 45 O 8 S -0.035992 0.000000 0.000000 0.000000 -0.067365
  713. 46 O 8 X 0.013815 0.000000 0.000000 0.000000 -0.002135
  714. 47 O 8 Y -0.001368 0.000000 0.000000 0.000000 -0.004091
  715. 48 O 8 Z -0.004006 0.000000 0.000000 0.000000 0.011792
  716. 49 O 9 S -0.400976 0.000000 0.000000 0.000000 0.738487
  717. 50 O 9 S -0.039885 0.000000 0.000000 0.000000 0.095552
  718. 51 O 9 X 0.013687 0.000000 0.000000 0.000000 0.006767
  719. 52 O 9 Y -0.001318 0.000000 0.000000 0.000000 -0.005638
  720. 53 O 9 Z -0.003643 0.000000 0.000000 0.000000 -0.001917
  721. 54 O 10 S -0.418711 0.000000 0.000000 0.000000 -0.230750
  722. 55 O 10 S -0.042295 0.000000 0.000000 0.000000 -0.029535
  723. 56 O 10 X 0.013228 0.000000 0.000000 0.000000 -0.001819
  724. 57 O 10 Y -0.001257 0.000000 0.000000 0.000000 -0.013444
  725. 58 O 10 Z -0.004331 0.000000 0.000000 0.000000 0.006372
  726. 59 CA11 S 0.088094 0.000000 0.000000 0.000000 0.002323
  727. 60 CA11 S -0.017445 0.000000 0.000000 0.000000 -0.000365
  728. 61 CA11 X 0.065031 0.000000 0.000000 0.000000 -0.002630
  729. 62 CA11 Y -0.008731 0.000000 0.000000 0.000000 0.037086
  730. 63 CA11 Z -0.021285 0.000000 0.000000 0.000000 -0.026713
  731. 64 CA11 S 0.052524 0.000000 0.000000 0.000000 0.000644
  732. 65 CA11 X 0.258012 0.000000 0.000000 0.000000 -0.010620
  733. 66 CA11 Y -0.035331 0.000000 0.000000 0.000000 0.148365
  734. 67 CA11 Z -0.084791 0.000000 0.000000 0.000000 -0.106970
  735. 68 CA11 S -0.012426 0.000000 0.000000 0.000000 -0.000174
  736. 69 CA11 X 0.038584 0.000000 0.000000 0.000000 -0.001482
  737. 70 CA11 Y -0.005258 0.000000 0.000000 0.000000 0.021082
  738. 71 CA11 Z -0.012637 0.000000 0.000000 0.000000 -0.015211
  739. 72 CA12 S -0.000015 0.000000 0.000000 0.000000 0.000000
  740. 73 CA12 S 0.000008 0.000000 0.000000 0.000000 0.000000
  741. 74 CA12 X 0.000118 0.000000 0.000000 0.000000 -0.000085
  742. 75 CA12 Y -0.000227 0.000000 0.000000 0.000000 -0.000099
  743. 76 CA12 Z 0.000021 0.000000 0.000000 0.000000 -0.000090
  744. 77 CA12 S -0.000008 0.000000 0.000000 0.000000 0.000000
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  746. 79 CA12 Y -0.000163 0.000000 0.000000 0.000000 -0.000041
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  748. 81 CA12 S 0.000000 0.000000 0.000000 0.000000 0.000000
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  750. 83 CA12 Y -0.000024 0.000000 0.000000 0.000000 -0.000006
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  1936. 57 O 10 Y 0.000002 0.547669 -0.000001 0.000000 0.450665
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  1978. 71 72 73 74 75
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  1988. 8 P 1 Y 0.000000 0.000000 0.000000 0.000000 0.004150
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  1995. 15 O 3 S 0.000000 0.000000 0.000000 0.000000 0.001117
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  1998. 18 O 3 Y 0.000000 0.000000 0.000000 0.000000 -0.017965
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  2008. 28 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.053754
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  2012. 32 P 6 X -0.007527 -0.050605 -0.006116 0.001549 0.000000
  2013. 33 P 6 Y 0.027045 0.006014 -0.011206 -0.016426 0.000000
  2014. 34 P 6 Z -0.034654 0.015715 -0.015412 0.011329 0.000000
  2015. 35 P 6 S 0.000026 0.028051 -0.000011 0.000029 0.000000
  2016. 36 P 6 X 0.029083 0.191284 0.021787 -0.005521 0.000000
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  2487. 2 P 1 S 0.000000 0.000000
  2488. 3 P 1 X -0.106751 0.000000
  2489. 4 P 1 Y -0.098842 0.000000
  2490. 5 P 1 Z -0.163238 0.000000
  2491. 6 P 1 S 0.000001 0.000000
  2492. 7 P 1 X 0.538241 0.000000
  2493. 8 P 1 Y 0.498365 0.000000
  2494. 9 P 1 Z 0.823055 0.000000
  2495. 10 O 2 S 0.000000 0.000000
  2496. 11 O 2 S -0.000002 0.000000
  2497. 12 O 2 X -0.142110 0.000000
  2498. 13 O 2 Y -0.131580 0.000000
  2499. 14 O 2 Z -0.217306 0.000000
  2500. 15 O 3 S -0.062231 0.000000
  2501. 16 O 3 S 0.403131 0.000000
  2502. 17 O 3 X -0.168293 0.000000
  2503. 18 O 3 Y 0.327927 0.000000
  2504. 19 O 3 Z 0.072015 0.000000
  2505. 20 O 4 S -0.020800 0.000000
  2506. 21 O 4 S 0.134740 0.000000
  2507. 22 O 4 X -0.074465 0.000000
  2508. 23 O 4 Y -0.221476 0.000000
  2509. 24 O 4 Z -0.058975 0.000000
  2510. 25 O 5 S 0.083031 0.000000
  2511. 26 O 5 S -0.537871 0.000000
  2512. 27 O 5 X 0.400429 0.000000
  2513. 28 O 5 Y 0.039540 0.000000
  2514. 29 O 5 Z 0.228059 0.000000
  2515. 30 P 6 S 0.000000 0.000002
  2516. 31 P 6 S 0.000000 -0.000005
  2517. 32 P 6 X 0.000000 -0.029233
  2518. 33 P 6 Y 0.000000 -0.216192
  2519. 34 P 6 Z 0.000000 -0.011367
  2520. 35 P 6 S 0.000000 0.000026
  2521. 36 P 6 X 0.000000 0.147396
  2522. 37 P 6 Y 0.000000 1.090035
  2523. 38 P 6 Z 0.000000 0.057313
  2524. 39 O 7 S 0.000000 -0.000004
  2525. 40 O 7 S 0.000000 0.000026
  2526. 41 O 7 X 0.000000 -0.038908
  2527. 42 O 7 Y 0.000000 -0.287963
  2528. 43 O 7 Z 0.000000 -0.015150
  2529. 44 O 8 S 0.000000 -0.085816
  2530. 45 O 8 S 0.000000 0.555808
  2531. 46 O 8 X 0.000000 -0.108249
  2532. 47 O 8 Y 0.000000 0.434716
  2533. 48 O 8 Z 0.000000 0.154829
  2534. 49 O 9 S 0.000000 0.051962
  2535. 50 O 9 S 0.000000 -0.336545
  2536. 51 O 9 X 0.000000 0.026203
  2537. 52 O 9 Y 0.000000 0.031217
  2538. 53 O 9 Z 0.000000 -0.333027
  2539. 54 O 10 S 0.000000 0.033863
  2540. 55 O 10 S 0.000000 -0.219321
  2541. 56 O 10 X 0.000000 0.125174
  2542. 57 O 10 Y 0.000000 -0.146781
  2543. 58 O 10 Z 0.000000 0.194987
  2544. 59 CA11 S 0.000000 0.000000
  2545. 60 CA11 S 0.000000 0.000000
  2546. 61 CA11 X 0.000000 0.000753
  2547. 62 CA11 Y 0.000000 0.005573
  2548. 63 CA11 Z 0.000000 0.000286
  2549. 64 CA11 S 0.000000 0.000001
  2550. 65 CA11 X 0.000000 -0.003398
  2551. 66 CA11 Y 0.000000 -0.025161
  2552. 67 CA11 Z 0.000000 -0.001293
  2553. 68 CA11 S 0.000000 0.000001
  2554. 69 CA11 X 0.000000 0.004532
  2555. 70 CA11 Y 0.000000 0.033578
  2556. 71 CA11 Z 0.000000 0.001725
  2557. 72 CA12 S 0.000000 0.000000
  2558. 73 CA12 S 0.000000 0.000000
  2559. 74 CA12 X 0.000000 0.000000
  2560. 75 CA12 Y 0.000000 0.000000
  2561. 76 CA12 Z 0.000000 0.000000
  2562. 77 CA12 S 0.000000 0.000000
  2563. 78 CA12 X 0.000000 0.000000
  2564. 79 CA12 Y 0.000000 0.000000
  2565. 80 CA12 Z 0.000000 0.000000
  2566. 81 CA12 S 0.000000 0.000000
  2567. 82 CA12 X 0.000000 0.000000
  2568. 83 CA12 Y 0.000000 0.000000
  2569. 84 CA12 Z 0.000000 0.000000
  2570. 85 CA13 S 0.000000 0.000000
  2571. 86 CA13 S 0.000000 0.000000
  2572. 87 CA13 X 0.000000 0.000000
  2573. 88 CA13 Y 0.000000 0.000000
  2574. 89 CA13 Z 0.000000 0.000000
  2575. 90 CA13 S 0.000000 0.000000
  2576. 91 CA13 X 0.000000 0.000000
  2577. 92 CA13 Y 0.000000 0.000000
  2578. 93 CA13 Z 0.000000 0.000000
  2579. 94 CA13 S 0.000000 0.000000
  2580. 95 CA13 X 0.000000 0.000000
  2581. 96 CA13 Y 0.000000 0.000000
  2582. 97 CA13 Z 0.000000 0.000000
  2583. ...... END OF INITIAL ORBITAL SELECTION ......
  2584. STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
  2585. TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
  2586.  
  2587. ----------------------
  2588. AO INTEGRAL TECHNOLOGY
  2589. ----------------------
  2590. S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
  2591. KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
  2592. S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
  2593. KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
  2594. S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
  2595. ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
  2596. SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
  2597. S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
  2598. MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
  2599.  
  2600. --------------------
  2601. 2 ELECTRON INTEGRALS
  2602. --------------------
  2603.  
  2604. DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
  2605. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
  2606. ...... END OF TWO-ELECTRON INTEGRALS .....
  2607. STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
  2608. TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
  2609.  
  2610. --------------------------
  2611. RHF SCF CALCULATION
  2612. --------------------------
  2613.  
  2614. NUCLEAR ENERGY = 805.8386771937
  2615. MAXIT = 200 NPUNCH= 2
  2616. EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
  2617. DENSITY MATRIX CONV= 2.00E-05
  2618. SOSCF WILL OPTIMIZE 1540 ORBITAL ROTATIONS, SOGTOL= 0.250
  2619. MEMORY REQUIRED FOR RHF ITERS= 118927 WORDS.
  2620.  
  2621. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
  2622. SCHWARZ INEQUALITY OVERHEAD: 1511 INTEGRALS, T= 0.01
  2623.  
  2624. NONZERO BLOCKS
  2625. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
  2626. 1 0 0 -3293.7231237300 -3293.7231237300 3.121760167 0.000000000 862788 163031
  2627. 2 1 0 -3244.7786334933 48.9444902367 3.442239877 1.109287191 862614 163121
  2628. 3 2 0 -3184.4438221749 60.3348113184 3.442239877 0.454092273 862707 163017
  2629. 4 3 0 -3213.2452743250 -28.8014521501 3.404028873 0.449620987 862713 163054
  2630. 5 4 0 -3215.0330590462 -1.7877847212 3.404028873 0.877701034 862705 163063
  2631. 6 0 0 -3198.6269196886 16.4061393576 3.391131706 0.766748143 862692 163089
  2632. 7 1 0 -3192.5449319306 6.0819877580 3.383258081 0.488684444 854467 163317
  2633. 8 2 0 -3189.9909219942 2.5540099365 3.430254396 0.519859998 862709 163072
  2634. 9 3 0 -3188.6955794692 1.2953425250 3.430254396 0.870426015 862713 163096
  2635. 10 0 0 -3189.9909653742 -1.2953859050 3.444518697 0.519840674 862713 163096
  2636. 11 1 0 -3185.1638632994 4.8271020748 3.444756198 0.311088112 861257 163269
  2637. 12 2 0 -3213.2482388960 -28.0843755966 3.404028873 0.449920678 862705 163066
  2638. 13 3 0 -3215.0350338127 -1.7867949167 3.404028873 0.877701024 862705 163063
  2639. 14 0 0 -3198.6250134212 16.4100203915 3.391131595 0.767220595 862695 163088
  2640. 15 1 0 -3192.5452628211 6.0797506001 3.383258137 0.488844440 854467 163317
  2641. 16 2 0 -3189.9909218467 2.5543409744 3.430254396 0.519859951 862709 163072
  2642. 17 3 0 -3188.6955794724 1.2953423743 3.430254396 0.870426014 862713 163096
  2643. 18 0 0 -3189.9909653743 -1.2953859019 3.444518697 0.519840674 862713 163096
  2644. 19 1 0 -3185.1638632994 4.8271020748 3.444756198 0.311088112 861257 163269
  2645. 20 2 0 -3213.2482388960 -28.0843755966 3.404028873 0.449920678 862705 163066
  2646. 21 3 0 -3215.0350338127 -1.7867949167 3.404028873 0.877701024 862705 163063
  2647. 22 0 0 -3198.6250134214 16.4100203913 3.391131595 0.767220595 862695 163088
  2648. 23 1 0 -3192.5452628212 6.0797506002 3.383258137 0.488844440 854467 163317
  2649. 24 2 0 -3189.9909218468 2.5543409744 3.430254396 0.519859951 862709 163072
  2650. 25 3 0 -3188.6955794725 1.2953423743 3.430254396 0.870426014 862713 163096
  2651. 26 0 0 -3189.9909653743 -1.2953859019 3.444518697 0.519840674 862713 163096
  2652. 27 1 0 -3185.1638632995 4.8271020748 3.444756198 0.311088112 861257 163269
  2653. 28 2 0 -3213.2482388961 -28.0843755966 3.404028873 0.449920678 862705 163066
  2654. 29 3 0 -3215.0350338127 -1.7867949166 3.404028873 0.877701024 862705 163063
  2655. 30 0 0 -3198.6250134215 16.4100203912 3.391131595 0.767220595 862695 163088
  2656. 31 1 0 -3192.5452628213 6.0797506002 3.383258137 0.488844440 854467 163317
  2657. 32 2 0 -3189.9909218468 2.5543409745 3.430254396 0.519859951 862709 163072
  2658. 33 3 0 -3188.6955794726 1.2953423743 3.430254396 0.870426014 862713 163096
  2659. 34 0 0 -3189.9909653744 -1.2953859019 3.444518697 0.519840674 862713 163096
  2660. 35 1 0 -3185.1638632996 4.8271020748 3.444756198 0.311088112 861257 163269
  2661. 36 2 0 -3213.2482388961 -28.0843755966 3.404028873 0.449920678 862705 163066
  2662. 37 3 0 -3215.0350338127 -1.7867949166 3.404028873 0.877701024 862705 163063
  2663. 38 0 0 -3198.6250134217 16.4100203910 3.391131595 0.767220595 862695 163088
  2664. 39 1 0 -3192.5452628214 6.0797506003 3.383258137 0.488844440 854467 163317
  2665. 40 2 0 -3189.9909218469 2.5543409745 3.430254396 0.519859951 862709 163072
  2666. 41 3 0 -3188.6955794726 1.2953423743 3.430254396 0.870426014 862713 163096
  2667. 42 0 0 -3189.9909653745 -1.2953859018 3.444518697 0.519840674 862713 163096
  2668. 43 1 0 -3185.1638632997 4.8271020748 3.444756198 0.311088112 861257 163269
  2669. 44 2 0 -3213.2482388962 -28.0843755965 3.404028873 0.449920678 862705 163066
  2670. 45 3 0 -3215.0350338128 -1.7867949166 3.404028873 0.877701024 862705 163063
  2671. 46 0 0 -3198.6250134219 16.4100203908 3.391131595 0.767220595 862695 163088
  2672. 47 1 0 -3192.5452628215 6.0797506004 3.383258137 0.488844440 854467 163317
  2673. 48 2 0 -3189.9909218470 2.5543409745 3.430254396 0.519859951 862709 163072
  2674. 49 3 0 -3188.6955794727 1.2953423743 3.430254396 0.870426014 862713 163096
  2675. 50 0 0 -3189.9909653746 -1.2953859018 3.444518697 0.519840674 862713 163096
  2676. 51 1 0 -3185.1638632997 4.8271020748 3.444756198 0.311088112 861257 163269
  2677. 52 2 0 -3213.2482388963 -28.0843755965 3.404028873 0.449920678 862705 163066
  2678. 53 3 0 -3215.0350338128 -1.7867949165 3.404028873 0.877701024 862705 163063
  2679. 54 0 0 -3198.6250134221 16.4100203907 3.391131595 0.767220595 862695 163088
  2680. 55 1 0 -3192.5452628216 6.0797506005 3.383258137 0.488844440 854467 163317
  2681. 56 2 0 -3189.9909218471 2.5543409746 3.430254396 0.519859951 862709 163072
  2682. 57 3 0 -3188.6955794728 1.2953423743 3.430254396 0.870426014 862713 163096
  2683. 58 0 0 -3189.9909653746 -1.2953859018 3.444518697 0.519840674 862713 163096
  2684. 59 1 0 -3185.1638632998 4.8271020748 3.444756198 0.311088112 861257 163269
  2685. 60 2 0 -3213.2482388963 -28.0843755965 3.404028873 0.449920678 862705 163066
  2686. 61 3 0 -3215.0350338128 -1.7867949165 3.404028873 0.877701024 862705 163063
  2687. 62 0 0 -3198.6250134223 16.4100203905 3.391131595 0.767220595 862695 163088
  2688. 63 1 0 -3192.5452628218 6.0797506005 3.383258137 0.488844440 854467 163317
  2689. 64 2 0 -3189.9909218471 2.5543409746 3.430254396 0.519859951 862709 163072
  2690. 65 3 0 -3188.6955794729 1.2953423742 3.430254396 0.870426014 862713 163096
  2691. 66 0 0 -3189.9909653747 -1.2953859018 3.444518697 0.519840674 862713 163096
  2692. 67 1 0 -3185.1638632999 4.8271020748 3.444756198 0.311088112 861257 163269
  2693. 68 2 0 -3213.2482388964 -28.0843755965 3.404028873 0.449920678 862705 163066
  2694. 69 3 0 -3215.0350338129 -1.7867949165 3.404028873 0.877701024 862705 163063
  2695. 70 0 0 -3198.6250134225 16.4100203904 3.391131595 0.767220595 862695 163088
  2696. 71 1 0 -3192.5452628219 6.0797506006 3.383258137 0.488844440 854467 163317
  2697. 72 2 0 -3189.9909218472 2.5543409747 3.430254396 0.519859951 862709 163072
  2698. 73 3 0 -3188.6955794730 1.2953423742 3.430254396 0.870426014 862713 163096
  2699. 74 0 0 -3189.9909653748 -1.2953859018 3.444518697 0.519840674 862713 163096
  2700. 75 1 0 -3185.1638632999 4.8271020748 3.444756198 0.311088112 861257 163269
  2701. 76 2 0 -3213.2482388964 -28.0843755965 3.404028873 0.449920678 862705 163066
  2702. 77 3 0 -3215.0350338129 -1.7867949165 3.404028873 0.877701024 862705 163063
  2703. 78 0 0 -3198.6250134227 16.4100203902 3.391131595 0.767220595 862695 163088
  2704. 79 1 0 -3192.5452628220 6.0797506007 3.383258137 0.488844440 854467 163317
  2705. 80 2 0 -3189.9909218473 2.5543409747 3.430254396 0.519859951 862709 163072
  2706. 81 3 0 -3188.6955794730 1.2953423742 3.430254396 0.870426014 862713 163096
  2707. 82 0 0 -3189.9909653749 -1.2953859018 3.444518697 0.519840674 862713 163096
  2708. 83 1 0 -3185.1638633000 4.8271020748 3.444756198 0.311088112 861257 163269
  2709. 84 2 0 -3213.2482388965 -28.0843755965 3.404028873 0.449920678 862705 163066
  2710. 85 3 0 -3215.0350338129 -1.7867949164 3.404028873 0.877701024 862705 163063
  2711. 86 0 0 -3198.6250134229 16.4100203900 3.391131595 0.767220595 862695 163088
  2712. 87 1 0 -3192.5452628221 6.0797506008 3.383258137 0.488844440 854467 163317
  2713. 88 2 0 -3189.9909218474 2.5543409747 3.430254396 0.519859951 862709 163072
  2714. 89 3 0 -3188.6955794731 1.2953423742 3.430254396 0.870426014 862713 163096
  2715. 90 0 0 -3189.9909653749 -1.2953859018 3.444518697 0.519840674 862713 163096
  2716. 91 1 0 -3185.1638633001 4.8271020749 3.444756198 0.311088112 861257 163269
  2717. 92 2 0 -3213.2482388965 -28.0843755964 3.404028873 0.449920678 862705 163066
  2718. 93 3 0 -3215.0350338129 -1.7867949164 3.404028873 0.877701024 862705 163063
  2719. 94 0 0 -3198.6250134231 16.4100203899 3.391131595 0.767220595 862695 163088
  2720. 95 1 0 -3192.5452628222 6.0797506008 3.383258137 0.488844440 854467 163317
  2721. 96 2 0 -3189.9909218474 2.5543409748 3.430254396 0.519859951 862709 163072
  2722. 97 3 0 -3188.6955794732 1.2953423742 3.430254396 0.870426014 862713 163096
  2723. 98 0 0 -3189.9909653750 -1.2953859018 3.444518697 0.519840674 862713 163096
  2724. 99 1 0 -3185.1638633002 4.8271020749 3.444756198 0.311088112 861257 163269
  2725. 100 2 0 -3213.2482388966 -28.0843755964 3.404028873 0.449920678 862705 163066
  2726. 101 3 0 -3215.0350338130 -1.7867949164 3.404028873 0.877701024 862705 163063
  2727. 102 0 0 -3198.6250134233 16.4100203897 3.391131595 0.767220595 862695 163088
  2728. 103 1 0 -3192.5452628223 6.0797506009 3.383258137 0.488844440 854467 163317
  2729. 104 2 0 -3189.9909218475 2.5543409748 3.430254396 0.519859951 862709 163072
  2730. 105 3 0 -3188.6955794733 1.2953423742 3.430254396 0.870426014 862713 163096
  2731. 106 0 0 -3189.9909653751 -1.2953859018 3.444518697 0.519840674 862713 163096
  2732. 107 1 0 -3185.1638633002 4.8271020749 3.444756198 0.311088112 861257 163269
  2733. 108 2 0 -3213.2482388966 -28.0843755964 3.404028873 0.449920678 862705 163066
  2734. 109 3 0 -3215.0350338130 -1.7867949164 3.404028873 0.877701024 862705 163063
  2735. 110 0 0 -3198.6250134234 16.4100203896 3.391131595 0.767220595 862695 163088
  2736. 111 1 0 -3192.5452628225 6.0797506010 3.383258137 0.488844440 854467 163317
  2737. 112 2 0 -3189.9909218476 2.5543409749 3.430254396 0.519859951 862709 163072
  2738. 113 3 0 -3188.6955794734 1.2953423742 3.430254396 0.870426014 862713 163096
  2739. 114 0 0 -3189.9909653752 -1.2953859018 3.444518697 0.519840674 862713 163096
  2740. 115 1 0 -3185.1638633003 4.8271020749 3.444756198 0.311088112 861257 163269
  2741. 116 2 0 -3213.2482388967 -28.0843755964 3.404028873 0.449920678 862705 163066
  2742. 117 3 0 -3215.0350338130 -1.7867949163 3.404028873 0.877701024 862705 163063
  2743. 118 0 0 -3198.6250134236 16.4100203894 3.391131595 0.767220595 862695 163088
  2744. 119 1 0 -3192.5452628226 6.0797506011 3.383258137 0.488844440 854467 163317
  2745. 120 2 0 -3189.9909218477 2.5543409749 3.430254396 0.519859951 862709 163072
  2746. 121 3 0 -3188.6955794735 1.2953423742 3.430254396 0.870426014 862713 163096
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  2748. 123 1 0 -3185.1638633004 4.8271020749 3.444756198 0.311088112 861257 163269
  2749. 124 2 0 -3213.2482388967 -28.0843755964 3.404028873 0.449920678 862705 163066
  2750. 125 3 0 -3215.0350338131 -1.7867949163 3.404028873 0.877701024 862705 163063
  2751. 126 0 0 -3198.6250134238 16.4100203892 3.391131595 0.767220595 862695 163088
  2752. 127 1 0 -3192.5452628227 6.0797506012 3.383258137 0.488844440 854467 163317
  2753. 128 2 0 -3189.9909218477 2.5543409750 3.430254396 0.519859951 862709 163072
  2754. 129 3 0 -3188.6955794735 1.2953423742 3.430254396 0.870426014 862713 163096
  2755. 130 0 0 -3189.9909653753 -1.2953859018 3.444518697 0.519840674 862713 163096
  2756. 131 1 0 -3185.1638633004 4.8271020749 3.444756198 0.311088112 861257 163269
  2757. 132 2 0 -3213.2482388968 -28.0843755964 3.404028873 0.449920678 862705 163066
  2758. 133 3 0 -3215.0350338131 -1.7867949163 3.404028873 0.877701024 862705 163063
  2759. 134 0 0 -3198.6250134240 16.4100203891 3.391131595 0.767220595 862695 163088
  2760. 135 1 0 -3192.5452628228 6.0797506012 3.383258137 0.488844440 854467 163317
  2761. 136 2 0 -3189.9909218478 2.5543409750 3.430254396 0.519859951 862709 163072
  2762. 137 3 0 -3188.6955794736 1.2953423742 3.430254396 0.870426014 862713 163096
  2763. 138 0 0 -3189.9909653754 -1.2953859018 3.444518697 0.519840674 862713 163096
  2764. 139 1 0 -3185.1638633005 4.8271020749 3.444756198 0.311088112 861257 163269
  2765. 140 2 0 -3213.2482388968 -28.0843755963 3.404028873 0.449920678 862705 163066
  2766. 141 3 0 -3215.0350338131 -1.7867949163 3.404028873 0.877701024 862705 163063
  2767. 142 0 0 -3198.6250134242 16.4100203889 3.391131595 0.767220595 862695 163088
  2768. 143 1 0 -3192.5452628229 6.0797506013 3.383258137 0.488844440 854467 163317
  2769. 144 2 0 -3189.9909218479 2.5543409750 3.430254396 0.519859951 862709 163072
  2770. 145 3 0 -3188.6955794737 1.2953423742 3.430254396 0.870426014 862713 163096
  2771. 146 0 0 -3189.9909653755 -1.2953859017 3.444518697 0.519840674 862713 163096
  2772. 147 1 0 -3185.1638633006 4.8271020749 3.444756198 0.311088112 861257 163269
  2773. 148 2 0 -3213.2482388969 -28.0843755963 3.404028873 0.449920678 862705 163066
  2774. 149 3 0 -3215.0350338131 -1.7867949162 3.404028873 0.877701024 862705 163063
  2775. 150 0 0 -3198.6250134244 16.4100203887 3.391131595 0.767220595 862695 163088
  2776. 151 1 0 -3192.5452628230 6.0797506014 3.383258137 0.488844439 854467 163317
  2777. 152 2 0 -3189.9909218480 2.5543409751 3.430254396 0.519859951 862709 163072
  2778. 153 3 0 -3188.6955794738 1.2953423742 3.430254396 0.870426014 862713 163096
  2779. 154 0 0 -3189.9909653755 -1.2953859017 3.444518697 0.519840674 862713 163096
  2780. 155 1 0 -3185.1638633007 4.8271020749 3.444756198 0.311088112 861257 163269
  2781. 156 2 0 -3213.2482388970 -28.0843755963 3.404028873 0.449920678 862705 163066
  2782. 157 3 0 -3215.0350338132 -1.7867949162 3.404028873 0.877701024 862705 163063
  2783. 158 0 0 -3198.6250134246 16.4100203886 3.391131595 0.767220595 862695 163088
  2784. 159 1 0 -3192.5452628231 6.0797506015 3.383258137 0.488844439 854467 163317
  2785. 160 2 0 -3189.9909218480 2.5543409751 3.430254396 0.519859951 862709 163072
  2786. 161 3 0 -3188.6955794739 1.2953423742 3.430254396 0.870426014 862713 163096
  2787. 162 0 0 -3189.9909653756 -1.2953859017 3.444518697 0.519840674 862713 163096
  2788. 163 1 0 -3185.1638633007 4.8271020749 3.444756198 0.311088112 861257 163269
  2789. 164 2 0 -3213.2482388970 -28.0843755963 3.404028873 0.449920678 862705 163066
  2790. 165 3 0 -3215.0350338132 -1.7867949162 3.404028873 0.877701024 862705 163063
  2791. 166 0 0 -3198.6250134248 16.4100203884 3.391131595 0.767220595 862695 163088
  2792. 167 1 0 -3192.5452628233 6.0797506015 3.383258137 0.488844439 854467 163317
  2793. 168 2 0 -3189.9909218481 2.5543409752 3.430254396 0.519859951 862709 163072
  2794. 169 3 0 -3188.6955794740 1.2953423741 3.430254396 0.870426014 862713 163096
  2795. 170 0 0 -3189.9909653757 -1.2953859017 3.444518697 0.519840674 862713 163096
  2796. 171 1 0 -3185.1638633008 4.8271020749 3.444756198 0.311088112 861257 163269
  2797. 172 2 0 -3213.2482388971 -28.0843755963 3.404028873 0.449920678 862705 163066
  2798. 173 3 0 -3215.0350338132 -1.7867949162 3.404028873 0.877701024 862705 163063
  2799. 174 0 0 -3198.6250134250 16.4100203882 3.391131595 0.767220595 862695 163088
  2800. 175 1 0 -3192.5452628234 6.0797506016 3.383258137 0.488844439 854467 163317
  2801. 176 2 0 -3189.9909218482 2.5543409752 3.430254396 0.519859951 862709 163072
  2802. 177 3 0 -3188.6955794740 1.2953423741 3.430254396 0.870426014 862713 163096
  2803. 178 0 0 -3189.9909653758 -1.2953859017 3.444518697 0.519840674 862713 163096
  2804. 179 1 0 -3185.1638633009 4.8271020749 3.444756198 0.311088112 861257 163269
  2805. 180 2 0 -3213.2482388971 -28.0843755962 3.404028873 0.449920678 862705 163066
  2806. 181 3 0 -3215.0350338132 -1.7867949161 3.404028873 0.877701024 862705 163063
  2807. 182 0 0 -3198.6250134252 16.4100203881 3.391131595 0.767220595 862695 163088
  2808. 183 1 0 -3192.5452628235 6.0797506017 3.383258137 0.488844439 854467 163317
  2809. 184 2 0 -3189.9909218482 2.5543409752 3.430254396 0.519859951 862709 163072
  2810. 185 3 0 -3188.6955794741 1.2953423741 3.430254396 0.870426014 862713 163096
  2811. 186 0 0 -3189.9909653758 -1.2953859017 3.444518697 0.519840674 862713 163096
  2812. 187 1 0 -3185.1638633009 4.8271020749 3.444756198 0.311088112 861257 163269
  2813. 188 2 0 -3213.2482388972 -28.0843755962 3.404028873 0.449920678 862705 163066
  2814. 189 3 0 -3215.0350338133 -1.7867949161 3.404028873 0.877701024 862705 163063
  2815. 190 0 0 -3198.6250134254 16.4100203879 3.391131595 0.767220595 862695 163088
  2816. 191 1 0 -3192.5452628236 6.0797506018 3.383258137 0.488844439 854467 163317
  2817. 192 2 0 -3189.9909218483 2.5543409753 3.430254396 0.519859951 862709 163072
  2818. 193 3 0 -3188.6955794742 1.2953423741 3.430254396 0.870426014 862713 163096
  2819. 194 0 0 -3189.9909653759 -1.2953859017 3.444518697 0.519840674 862713 163096
  2820. 195 1 0 -3185.1638633010 4.8271020749 3.444756198 0.311088112 861257 163269
  2821. 196 2 0 -3213.2482388972 -28.0843755962 3.404028873 0.449920678 862705 163066
  2822. 197 3 0 -3215.0350338133 -1.7867949161 3.404028873 0.877701024 862705 163063
  2823. 198 0 0 -3198.6250134255 16.4100203878 3.391131595 0.767220595 862695 163088
  2824. 199 1 0 -3192.5452628237 6.0797506018 3.383258137 0.488844439 854467 163317
  2825. 200 2 0 -3189.9909218484 2.5543409753 3.430254396 0.519859951 862709 163072
  2826.  
  2827. SCF IS UNCONVERGED, TOO MANY ITERATIONS
  2828. TIME TO FORM FOCK OPERATORS= 103.6 SECONDS ( 0.5 SEC/ITER)
  2829. FOCK TIME ON FIRST ITERATION= 0.7, LAST ITERATION= 0.5
  2830. TIME TO SOLVE SCF EQUATIONS= 0.6 SECONDS ( 0.0 SEC/ITER)
  2831.  
  2832. FINAL RHF ENERGY IS 0.0000000000 AFTER 200 ITERATIONS
  2833.  
  2834. ------------
  2835. EIGENVECTORS
  2836. ------------
  2837.  
  2838. 1 2 3 4 5
  2839. -150.0522 -147.1383 -144.8567 -87.6083 -75.1478
  2840. A A A A A
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  2843. 3 P 1 X 0.000000 0.000000 0.000000 -0.000077 0.000000
  2844. 4 P 1 Y 0.000000 0.000000 0.000000 -0.000008 0.000000
  2845. 5 P 1 Z 0.000000 0.000000 0.000000 0.000048 0.000000
  2846. 6 P 1 S 0.000000 0.000000 0.000000 -0.000929 0.000000
  2847. 7 P 1 X 0.000000 0.000000 0.000000 0.000054 0.000000
  2848. 8 P 1 Y 0.000000 0.000000 0.000000 0.000006 0.000000
  2849. 9 P 1 Z 0.000000 0.000000 0.000000 -0.000038 0.000000
  2850. 10 O 2 S 0.000000 0.000000 0.000000 -0.000021 0.000000
  2851. 11 O 2 S 0.000000 0.000000 0.000000 0.000222 0.000000
  2852. 12 O 2 X 0.000000 0.000000 0.000000 0.000081 0.000000
  2853. 13 O 2 Y 0.000000 0.000000 0.000000 0.000010 0.000000
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  2855. 15 O 3 S 0.000000 0.000000 0.000000 -0.000019 0.000000
  2856. 16 O 3 S 0.000000 0.000000 0.000000 0.000163 0.000000
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  2858. 18 O 3 Y 0.000000 0.000000 0.000000 0.000085 0.000000
  2859. 19 O 3 Z 0.000000 0.000000 0.000000 0.000051 0.000000
  2860. 20 O 4 S 0.000000 0.000000 0.000000 -0.000019 0.000000
  2861. 21 O 4 S 0.000000 0.000000 0.000000 0.000163 0.000000
  2862. 22 O 4 X 0.000000 0.000000 0.000000 0.000015 0.000000
  2863. 23 O 4 Y 0.000000 0.000000 0.000000 -0.000075 0.000000
  2864. 24 O 4 Z 0.000000 0.000000 0.000000 0.000066 0.000000
  2865. 25 O 5 S 0.000000 0.000000 0.000000 -0.000019 0.000000
  2866. 26 O 5 S 0.000000 0.000000 0.000000 0.000162 0.000000
  2867. 27 O 5 X 0.000000 0.000000 0.000000 -0.000081 0.000000
  2868. 28 O 5 Y 0.000000 0.000000 0.000000 -0.000021 0.000000
  2869. 29 O 5 Z 0.000000 0.000000 0.000000 -0.000056 0.000000
  2870. 30 P 6 S 0.000000 0.000000 -0.000003 0.000000 0.997462
  2871. 31 P 6 S 0.000000 0.000000 0.000008 0.000000 0.007802
  2872. 32 P 6 X 0.000000 0.000000 0.000011 0.000000 -0.000081
  2873. 33 P 6 Y 0.000000 0.000000 -0.000001 0.000000 0.000008
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  2875. 35 P 6 S 0.000000 0.000000 -0.000047 0.000000 -0.001211
  2876. 36 P 6 X 0.000000 0.000000 -0.000062 0.000000 0.000063
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  2880. 40 O 7 S 0.000000 0.000000 -0.000014 0.000000 0.000282
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  2884. 44 O 8 S 0.000000 0.000000 0.000001 0.000000 -0.000025
  2885. 45 O 8 S 0.000000 0.000000 -0.000003 0.000000 0.000210
  2886. 46 O 8 X 0.000000 0.000000 -0.000013 0.000000 -0.000023
  2887. 47 O 8 Y 0.000000 0.000000 0.000008 0.000000 0.000125
  2888. 48 O 8 Z 0.000000 0.000000 0.000005 0.000000 0.000034
  2889. 49 O 9 S 0.000000 0.000000 0.000001 0.000000 -0.000025
  2890. 50 O 9 S 0.000000 0.000000 -0.000003 0.000000 0.000210
  2891. 51 O 9 X 0.000000 0.000000 -0.000013 0.000000 -0.000026
  2892. 52 O 9 Y 0.000000 0.000000 -0.000003 0.000000 -0.000077
  2893. 53 O 9 Z 0.000000 0.000000 0.000009 0.000000 0.000104
  2894. 54 O 10 S 0.000000 0.000000 0.000001 0.000000 -0.000025
  2895. 55 O 10 S 0.000000 0.000000 -0.000003 0.000000 0.000210
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  2897. 57 O 10 Y 0.000000 0.000000 0.000000 0.000000 -0.000032
  2898. 58 O 10 Z 0.000000 0.000000 -0.000002 0.000000 -0.000097
  2899. 59 CA11 S 0.000000 0.000000 0.995998 0.000000 -0.000002
  2900. 60 CA11 S 0.000000 0.000000 0.011103 0.000000 0.000007
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  2902. 62 CA11 Y 0.000000 0.000000 -0.000006 0.000000 0.000001
  2903. 63 CA11 Z 0.000000 0.000000 -0.000015 0.000000 0.000003
  2904. 64 CA11 S 0.000000 0.000000 -0.002478 0.000000 -0.000028
  2905. 65 CA11 X 0.000000 0.000000 -0.000005 0.000000 0.000040
  2906. 66 CA11 Y 0.000000 0.000000 0.000001 0.000000 -0.000005
  2907. 67 CA11 Z 0.000000 0.000000 0.000002 0.000000 -0.000012
  2908. 68 CA11 S 0.000000 0.000000 0.001065 0.000000 0.000051
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  2912. 72 CA12 S 0.000000 0.996066 0.000000 0.000000 0.000000
  2913. 73 CA12 S 0.000000 0.010916 0.000000 0.000000 0.000000
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  2924. 84 CA12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
  2925. 85 CA13 S 0.996200 0.000000 0.000000 0.000000 0.000000
  2926. 86 CA13 S 0.010544 0.000000 0.000000 0.000000 0.000000
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  2928. 88 CA13 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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  2932. 92 CA13 Y 0.000000 0.000000 0.000000 0.000000 0.000000
  2933. 93 CA13 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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  2936. 96 CA13 Y 0.000000 0.000000 0.000000 0.000000 0.000000
  2937. 97 CA13 Z 0.000000 0.000000 0.000000 0.000000 0.000000
  2938.  
  2939. 6 7 8 9 10
  2940. -28.5765 -28.1761 -28.1417 -28.0700 -16.9246
  2941. A A A A A
  2942. 1 P 1 S -0.000090 -0.000084 -0.000084 -0.000086 0.000000
  2943. 2 P 1 S 0.000198 0.000234 0.000236 0.000240 0.000000
  2944. 3 P 1 X -0.000286 -0.000083 0.000029 0.000265 0.000000
  2945. 4 P 1 Y -0.000036 0.000260 -0.000309 0.000076 0.000000
  2946. 5 P 1 Z 0.000207 -0.000213 -0.000161 0.000226 0.000000
  2947. 6 P 1 S -0.002782 -0.002004 -0.002018 -0.002058 0.000000
  2948. 7 P 1 X 0.002479 0.000579 -0.000189 -0.001804 0.000000
  2949. 8 P 1 Y 0.000315 -0.001776 0.002112 -0.000515 0.000000
  2950. 9 P 1 Z -0.001795 0.001448 0.001090 -0.001554 0.000000
  2951. 10 O 2 S 0.998364 -0.000100 -0.000095 -0.000087 0.000000
  2952. 11 O 2 S 0.007973 0.000268 0.000270 0.000275 0.000000
  2953. 12 O 2 X 0.003776 0.000022 0.000108 0.000290 0.000000
  2954. 13 O 2 Y 0.000508 0.000209 -0.000224 0.000069 0.000000
  2955. 14 O 2 Z -0.002875 -0.000225 -0.000185 0.000109 0.000000
  2956. 15 O 3 S 0.000028 0.000360 0.998439 -0.000187 0.000000
  2957. 16 O 3 S 0.000237 0.000109 0.007171 0.000104 0.000000
  2958. 17 O 3 X -0.000203 -0.000050 -0.000813 0.000154 0.000000
  2959. 18 O 3 Y 0.000055 0.000151 0.003641 0.000039 0.000000
  2960. 19 O 3 Z 0.000182 -0.000123 0.002069 0.000130 0.000000
  2961. 20 O 4 S 0.000033 0.998443 -0.000394 -0.000136 0.000000
  2962. 21 O 4 S 0.000240 0.007150 0.000106 0.000108 0.000000
  2963. 22 O 4 X -0.000172 0.000560 0.000016 0.000153 0.000000
  2964. 23 O 4 Y -0.000095 -0.003147 -0.000179 0.000045 0.000000
  2965. 24 O 4 Z 0.000198 0.002719 -0.000093 0.000131 0.000000
  2966. 25 O 5 S 0.000020 0.000102 0.000153 0.998428 0.000000
  2967. 26 O 5 S 0.000232 0.000102 0.000102 0.007225 0.000000
  2968. 27 O 5 X -0.000258 -0.000046 0.000021 -0.003596 0.000000
  2969. 28 O 5 Y -0.000042 0.000152 -0.000178 -0.000891 0.000000
  2970. 29 O 5 Z 0.000087 -0.000120 -0.000089 -0.002447 0.000000
  2971. 30 P 6 S 0.000000 0.000000 0.000000 0.000000 0.000000
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  4555. 86 87 88 89 90
  4556. 3.2549 3.2578 3.3150 3.3335 3.3432
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  4655.  
  4656. 91 92 93 94 95
  4657. 3.3672 3.3759 3.4006 3.8135 3.9773
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  4690. 32 P 6 X -0.015644 -0.000579 0.039307 0.075538 -0.003244
  4691. 33 P 6 Y 0.017227 0.042870 0.012183 -0.001002 -0.255464
  4692. 34 P 6 Z 0.054205 -0.012351 0.035558 0.001968 0.088943
  4693. 35 P 6 S 0.010769 0.002122 -0.047691 1.073318 -0.002794
  4694. 36 P 6 X 0.084670 0.003619 -0.134091 -0.362628 0.013513
  4695. 37 P 6 Y -0.054417 -0.106513 -0.031342 0.011147 1.051223
  4696. 38 P 6 Z -0.165440 0.029091 -0.092277 0.010799 -0.366025
  4697. 39 O 7 S -0.014998 -0.000610 0.006589 0.080356 -0.000279
  4698. 40 O 7 S 0.090418 0.003764 -0.042395 -0.539851 0.001964
  4699. 41 O 7 X 0.130114 0.005653 -0.034854 -0.480897 -0.000918
  4700. 42 O 7 Y 0.004323 0.040386 0.017898 0.064687 -0.231215
  4701. 43 O 7 Z 0.022435 -0.013118 0.049502 0.173387 0.079790
  4702. 44 O 8 S -0.020631 -0.029244 -0.009127 0.055005 -0.062579
  4703. 45 O 8 S 0.074606 0.107897 0.034384 -0.309909 0.395041
  4704. 46 O 8 X 0.480665 0.299352 0.094754 0.120837 -0.069858
  4705. 47 O 8 Y 0.155069 0.425807 0.123230 -0.417934 0.405170
  4706. 48 O 8 Z 0.122116 -0.041835 0.155614 -0.104597 0.231379
  4707. 49 O 9 S -0.022786 0.027578 -0.008859 0.055303 0.062534
  4708. 50 O 9 S 0.082753 -0.102218 0.033530 -0.311872 -0.394998
  4709. 51 O 9 X 0.482787 -0.247970 0.089447 0.129038 0.076320
  4710. 52 O 9 Y -0.086432 0.358160 -0.000865 0.262554 0.175738
  4711. 53 O 9 Z 0.215039 -0.218414 0.195356 -0.340798 -0.429951
  4712. 54 O 10 S 0.004452 0.000030 0.033954 0.046113 -0.000296
  4713. 55 O 10 S -0.001443 0.000348 -0.116732 -0.252018 0.001790
  4714. 56 O 10 X 0.374294 0.024542 -0.509293 0.274539 -0.004397
  4715. 57 O 10 Y 0.003277 0.627413 0.245521 0.087819 -0.226601
  4716. 58 O 10 Z 0.136566 -0.215114 0.684173 0.266518 0.076550
  4717. 59 CA11 S 0.018037 0.000828 -0.008979 0.001509 0.000000
  4718. 60 CA11 S -0.056017 -0.002572 0.027898 -0.004736 -0.000001
  4719. 61 CA11 X 0.108921 0.005032 -0.048272 0.006769 -0.000027
  4720. 62 CA11 Y -0.012780 0.005321 0.010326 -0.000740 -0.002698
  4721. 63 CA11 Z -0.033407 -0.003574 0.028122 -0.001887 0.000936
  4722. 64 CA11 S 0.194082 0.008915 -0.096837 0.016747 0.000005
  4723. 65 CA11 X -0.418751 -0.019364 0.186353 -0.027385 0.000108
  4724. 66 CA11 Y 0.049136 -0.020429 -0.039783 0.002994 0.010922
  4725. 67 CA11 Z 0.128427 0.013739 -0.108337 0.007642 -0.003789
  4726. 68 CA11 S -0.285208 -0.013134 0.143486 -0.028051 -0.000009
  4727. 69 CA11 X 0.501918 0.023298 -0.226654 0.039424 -0.000156
  4728. 70 CA11 Y -0.058868 0.024460 0.048080 -0.004316 -0.015744
  4729. 71 CA11 Z -0.153799 -0.016484 0.130880 -0.011017 0.005462
  4730. 72 CA12 S 0.000000 0.000000 0.000000 0.000000 0.000000
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  4756.  
  4757. 96 97
  4758. 3.9804 4.0802
  4759. A A
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  4761. 2 P 1 S 0.000000 0.000000
  4762. 3 P 1 X 0.000000 0.000000
  4763. 4 P 1 Y 0.000000 0.000000
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  4789. 30 P 6 S 0.005230 0.018741
  4790. 31 P 6 S -0.015776 -0.063572
  4791. 32 P 6 X -0.069905 -0.263381
  4792. 33 P 6 Y -0.084071 0.028987
  4793. 34 P 6 Z -0.244028 0.074408
  4794. 35 P 6 S 0.087264 0.218030
  4795. 36 P 6 X 0.283695 1.121659
  4796. 37 P 6 Y 0.347458 -0.123414
  4797. 38 P 6 Z 1.008300 -0.316794
  4798. 39 O 7 S 0.008702 -0.063403
  4799. 40 O 7 S -0.061236 0.487231
  4800. 41 O 7 X -0.126044 0.372040
  4801. 42 O 7 Y -0.068547 -0.046242
  4802. 43 O 7 Z -0.201122 -0.122033
  4803. 44 O 8 S -0.032923 0.032214
  4804. 45 O 8 S 0.209917 -0.200304
  4805. 46 O 8 X -0.095484 -0.165970
  4806. 47 O 8 Y 0.268249 -0.244846
  4807. 48 O 8 Z -0.119615 -0.012601
  4808. 49 O 9 S -0.032547 0.032089
  4809. 50 O 9 S 0.207599 -0.199563
  4810. 51 O 9 X -0.101403 -0.160773
  4811. 52 O 9 Y -0.281440 0.187994
  4812. 53 O 9 Z 0.067794 -0.161049
  4813. 54 O 10 S 0.076133 0.035931
  4814. 55 O 10 S -0.475017 -0.222180
  4815. 56 O 10 X 0.386288 -0.022597
  4816. 57 O 10 Y 0.132986 0.105583
  4817. 58 O 10 Z 0.401076 0.305010
  4818. 59 CA11 S -0.000044 0.004964
  4819. 60 CA11 S 0.000140 -0.015671
  4820. 61 CA11 X -0.001189 0.022699
  4821. 62 CA11 Y -0.000853 -0.002753
  4822. 63 CA11 Z -0.002490 -0.007166
  4823. 64 CA11 S -0.000495 0.055728
  4824. 65 CA11 X 0.004833 -0.093658
  4825. 66 CA11 Y 0.003450 0.011359
  4826. 67 CA11 Z 0.010071 0.029575
  4827. 68 CA11 S 0.000930 -0.098570
  4828. 69 CA11 X -0.007052 0.143189
  4829. 70 CA11 Y -0.004954 -0.017364
  4830. 71 CA11 Z -0.014468 -0.045219
  4831. 72 CA12 S 0.000000 0.000000
  4832. 73 CA12 S 0.000000 0.000000
  4833. 74 CA12 X 0.000000 0.000000
  4834. 75 CA12 Y 0.000000 0.000000
  4835. 76 CA12 Z 0.000000 0.000000
  4836. 77 CA12 S 0.000000 0.000000
  4837. 78 CA12 X 0.000000 0.000000
  4838. 79 CA12 Y 0.000000 0.000000
  4839. 80 CA12 Z 0.000000 0.000000
  4840. 81 CA12 S 0.000000 0.000000
  4841. 82 CA12 X 0.000000 0.000000
  4842. 83 CA12 Y 0.000000 0.000000
  4843. 84 CA12 Z 0.000000 0.000000
  4844. 85 CA13 S 0.000000 0.000000
  4845. 86 CA13 S 0.000000 0.000000
  4846. 87 CA13 X 0.000000 0.000000
  4847. 88 CA13 Y 0.000000 0.000000
  4848. 89 CA13 Z 0.000000 0.000000
  4849. 90 CA13 S 0.000000 0.000000
  4850. 91 CA13 X 0.000000 0.000000
  4851. 92 CA13 Y 0.000000 0.000000
  4852. 93 CA13 Z 0.000000 0.000000
  4853. 94 CA13 S 0.000000 0.000000
  4854. 95 CA13 X 0.000000 0.000000
  4855. 96 CA13 Y 0.000000 0.000000
  4856. 97 CA13 Z 0.000000 0.000000
  4857. ...... END OF RHF CALCULATION ......
  4858. STEP CPU TIME = 104.21 TOTAL CPU TIME = 104.3 ( 1.7 MIN)
  4859. TOTAL WALL CLOCK TIME= 104.3 SECONDS, CPU UTILIZATION IS 100.00%
  4860.  
  4861. ----------------------------------------------------------------
  4862. PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
  4863. ----------------------------------------------------------------
  4864.  
  4865. -----------------
  4866. ENERGY COMPONENTS
  4867. -----------------
  4868.  
  4869. WAVEFUNCTION NORMALIZATION = 1.0000000000
  4870.  
  4871. ONE ELECTRON ENERGY = -5999.8529911652
  4872. TWO ELECTRON ENERGY = 5194.0143139715
  4873. NUCLEAR REPULSION ENERGY = 805.8386771937
  4874. ------------------
  4875. TOTAL ENERGY = 0.0000000000
  4876.  
  4877. ELECTRON-ELECTRON POTENTIAL ENERGY = 5194.0143139715
  4878. NUCLEUS-ELECTRON POTENTIAL ENERGY = -9334.4785157357
  4879. NUCLEUS-NUCLEUS POTENTIAL ENERGY = 805.8386771937
  4880. ------------------
  4881. TOTAL POTENTIAL ENERGY = -3334.6255245705
  4882. TOTAL KINETIC ENERGY = 3334.6255245705
  4883. VIRIAL RATIO (V/T) = 1.0000000000
  4884.  
  4885. ---------------------------------------
  4886. MULLIKEN AND LOWDIN POPULATION ANALYSES
  4887. ---------------------------------------
  4888.  
  4889. ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
  4890.  
  4891. 1 2 3 4 5
  4892.  
  4893. 2.000000 2.000000 2.000000 2.000000 2.000000
  4894.  
  4895. 1 0.000000 0.000000 0.000000 1.999995 0.000000
  4896. 2 0.000000 0.000000 0.000000 0.000002 0.000000
  4897. 3 0.000000 0.000000 0.000000 0.000001 0.000000
  4898. 4 0.000000 0.000000 0.000000 0.000001 0.000000
  4899. 5 0.000000 0.000000 0.000000 0.000001 0.000000
  4900. 6 0.000000 0.000000 0.000000 0.000000 1.999994
  4901. 7 0.000000 0.000000 0.000000 0.000000 0.000003
  4902. 8 0.000000 0.000000 0.000000 0.000000 0.000001
  4903. 9 0.000000 0.000000 0.000000 0.000000 0.000001
  4904. 10 0.000000 0.000000 0.000000 0.000000 0.000001
  4905. 11 0.000000 0.000000 2.000000 0.000000 0.000000
  4906. 12 0.000000 2.000000 0.000000 0.000000 0.000000
  4907. 13 2.000000 0.000000 0.000000 0.000000 0.000000
  4908.  
  4909. 6 7 8 9 10
  4910.  
  4911. 2.000000 2.000000 2.000000 2.000000 2.000000
  4912.  
  4913. 1 -0.000481 -0.000249 -0.000252 -0.000257 0.000000
  4914. 2 2.000481 0.000000 0.000000 0.000000 0.000000
  4915. 3 0.000000 0.000000 2.000251 0.000000 0.000000
  4916. 4 0.000000 2.000249 0.000000 0.000000 0.000000
  4917. 5 0.000000 0.000000 0.000000 2.000257 0.000000
  4918. 6 0.000000 0.000000 0.000000 0.000000 0.000000
  4919. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  4920. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  4921. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  4922. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  4923. 11 0.000000 0.000000 0.000000 0.000000 0.000000
  4924. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  4925. 13 0.000000 0.000000 0.000000 0.000000 2.000000
  4926.  
  4927. 11 12 13 14 15
  4928.  
  4929. 2.000000 2.000000 2.000000 2.000000 2.000000
  4930.  
  4931. 1 0.000000 0.000000 0.000000 0.000000 2.001551
  4932. 2 0.000000 0.000000 0.000000 0.000000 -0.000665
  4933. 3 0.000000 0.000000 0.000000 0.000000 -0.000296
  4934. 4 0.000000 0.000000 0.000000 0.000000 -0.000299
  4935. 5 0.000000 0.000000 0.000000 0.000000 -0.000291
  4936. 6 -0.000630 -0.000322 -0.000321 -0.000323 0.000000
  4937. 7 2.000630 0.000000 0.000000 0.000000 0.000000
  4938. 8 0.000000 0.000270 2.000052 0.000000 0.000000
  4939. 9 0.000000 2.000053 0.000269 0.000000 0.000000
  4940. 10 0.000000 0.000000 0.000000 2.000323 0.000000
  4941. 11 0.000000 -0.000001 -0.000001 -0.000001 0.000000
  4942. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  4943. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  4944.  
  4945. 16 17 18 19 20
  4946.  
  4947. 2.000000 2.000000 2.000000 2.000000 2.000000
  4948.  
  4949. 1 0.000000 0.000000 0.000000 0.000000 2.001049
  4950. 2 0.000000 0.000000 0.000000 0.000000 -0.000848
  4951. 3 0.000000 0.000000 0.000000 0.000000 -0.000067
  4952. 4 0.000000 0.000000 0.000000 0.000000 -0.000070
  4953. 5 0.000000 0.000000 0.000000 0.000000 -0.000064
  4954. 6 0.000000 0.000000 0.000000 0.000000 0.000000
  4955. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  4956. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  4957. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  4958. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  4959. 11 0.000000 0.000000 0.000000 0.000000 0.000000
  4960. 12 2.000000 0.000000 0.000000 0.000000 0.000000
  4961. 13 0.000000 2.000000 2.000000 2.000000 0.000000
  4962.  
  4963. 21 22 23 24 25
  4964.  
  4965. 2.000000 2.000000 2.000000 2.000000 2.000000
  4966.  
  4967. 1 2.000888 2.000884 0.000000 0.000000 0.000000
  4968. 2 -0.000069 -0.000068 0.000000 0.000000 0.000000
  4969. 3 -0.000282 -0.000263 0.000000 0.000000 0.000000
  4970. 4 -0.000054 -0.000486 0.000000 0.000000 0.000000
  4971. 5 -0.000483 -0.000067 0.000000 0.000000 0.000000
  4972. 6 0.000000 0.000000 0.000003 0.000000 0.000000
  4973. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  4974. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  4975. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  4976. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  4977. 11 0.000000 0.000000 1.999997 0.000000 0.000000
  4978. 12 0.000000 0.000000 0.000000 2.000000 2.000000
  4979. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  4980.  
  4981. 26 27 28 29 30
  4982.  
  4983. 2.000000 2.000000 2.000000 2.000000 2.000000
  4984.  
  4985. 1 0.000000 0.000000 0.000000 0.000000 0.017486
  4986. 2 0.000000 0.000000 0.000000 0.000000 1.977350
  4987. 3 0.000000 0.000000 0.000000 0.000000 0.001752
  4988. 4 0.000000 0.000000 0.000000 0.000000 0.001973
  4989. 5 0.000000 0.000000 0.000000 0.000000 0.001439
  4990. 6 0.000000 0.000000 0.000000 0.000001 0.000000
  4991. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  4992. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  4993. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  4994. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  4995. 11 0.000000 2.000000 2.000000 1.999999 0.000000
  4996. 12 2.000000 0.000000 0.000000 0.000000 0.000000
  4997. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  4998.  
  4999. 31 32 33 34 35
  5000.  
  5001. 2.000000 2.000000 2.000000 2.000000 2.000000
  5002.  
  5003. 1 0.052418 0.040461 0.048394 1.249547 0.309642
  5004. 2 0.005585 0.001899 0.001746 0.637722 1.656904
  5005. 3 0.119638 1.805950 0.025659 0.038331 0.020857
  5006. 4 1.804690 0.137364 0.011699 0.045355 0.004035
  5007. 5 0.017670 0.014326 1.912502 0.029045 0.008562
  5008. 6 0.000000 0.000000 0.000000 0.000000 0.000000
  5009. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  5010. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  5011. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  5012. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  5013. 11 0.000000 0.000000 0.000000 0.000000 0.000000
  5014. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  5015. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  5016.  
  5017. 36 37 38 39 40
  5018.  
  5019. 2.000000 2.000000 2.000000 2.000000 2.000000
  5020.  
  5021. 1 0.306854 0.840914 1.129106 1.214625 0.750935
  5022. 2 1.659003 0.918228 0.316018 0.314302 0.298754
  5023. 3 0.002090 0.081257 0.262657 0.087411 0.246195
  5024. 4 0.021413 0.114989 0.269819 0.119921 0.628981
  5025. 5 0.010639 0.044612 0.022400 0.263740 0.075135
  5026. 6 0.000000 0.000000 0.000000 0.000000 0.000000
  5027. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  5028. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  5029. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  5030. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  5031. 11 0.000000 0.000000 0.000000 0.000000 0.000000
  5032. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  5033. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  5034.  
  5035. 41 42 43 44 45
  5036.  
  5037. 2.000000 2.000000 2.000000 2.000000 2.000000
  5038.  
  5039. 1 0.007887 0.074850 0.009614 0.224070 0.085580
  5040. 2 0.001830 0.022890 0.002293 0.061910 0.004329
  5041. 3 0.111185 0.805846 1.709569 0.814595 0.193018
  5042. 4 1.832393 1.062178 0.227142 0.243361 0.366488
  5043. 5 0.046706 0.034235 0.051383 0.656064 1.350585
  5044. 6 0.000000 0.000000 0.000000 0.000000 0.000000
  5045. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  5046. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  5047. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  5048. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  5049. 11 0.000000 0.000000 0.000000 0.000000 0.000000
  5050. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  5051. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  5052.  
  5053. 46 47 48 49 50
  5054.  
  5055. 2.000000 2.000000 2.000000 2.000000 2.000000
  5056.  
  5057. 1 0.168830 0.515187 0.533027 0.417443 0.000000
  5058. 2 0.042490 0.035564 0.029795 0.012555 0.000000
  5059. 3 0.527748 0.215568 0.867514 0.063814 0.000000
  5060. 4 0.386369 0.582954 0.096265 0.043272 0.000000
  5061. 5 0.874563 0.650727 0.473399 1.462915 0.000000
  5062. 6 0.000000 0.000000 0.000000 0.000000 2.002830
  5063. 7 0.000000 0.000000 0.000000 0.000000 -0.001186
  5064. 8 0.000000 0.000000 0.000000 0.000000 -0.000534
  5065. 9 0.000000 0.000000 0.000000 0.000000 -0.000534
  5066. 10 0.000000 0.000000 0.000000 0.000000 -0.000525
  5067. 11 0.000000 0.000000 0.000000 0.000000 -0.000052
  5068. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  5069. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  5070.  
  5071. 51 52 53 54 55
  5072.  
  5073. 2.000000 2.000000 2.000000 2.000000 2.000000
  5074.  
  5075. 1 0.000000 0.000000 0.000000 0.000000 0.000000
  5076. 2 0.000000 0.000000 0.000000 0.000000 0.000000
  5077. 3 0.000000 0.000000 0.000000 0.000000 0.000000
  5078. 4 0.000000 0.000000 0.000000 0.000000 0.000000
  5079. 5 0.000000 0.000000 0.000000 0.000000 0.000000
  5080. 6 0.000000 0.000000 0.000000 0.000000 2.001816
  5081. 7 0.000000 0.000000 0.000000 0.000000 -0.000133
  5082. 8 0.000000 0.000000 0.000000 0.000000 -0.000299
  5083. 9 0.000000 0.000000 0.000000 0.000000 -0.000318
  5084. 10 0.000000 0.000000 0.000000 0.000000 -0.001065
  5085. 11 0.000000 0.000000 0.000000 0.000000 -0.000001
  5086. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  5087. 13 2.000000 2.000000 2.000000 2.000000 0.000000
  5088.  
  5089. 56 57 58 59 60
  5090.  
  5091. 2.000000 2.000000 2.000000 2.000000 2.000000
  5092.  
  5093. 1 0.000000 0.000000 0.000000 0.000000 0.000000
  5094. 2 0.000000 0.000000 0.000000 0.000000 0.000000
  5095. 3 0.000000 0.000000 0.000000 0.000000 0.000000
  5096. 4 0.000000 0.000000 0.000000 0.000000 0.000000
  5097. 5 0.000000 0.000000 0.000000 0.000000 0.000000
  5098. 6 2.001810 2.002207 0.000000 0.000000 0.000000
  5099. 7 -0.000133 -0.001740 0.000000 0.000000 0.000000
  5100. 8 -0.000818 -0.000132 0.000000 0.000000 0.000000
  5101. 9 -0.000799 -0.000132 0.000000 0.000000 0.000000
  5102. 10 -0.000059 -0.000126 0.000000 0.000000 0.000000
  5103. 11 -0.000001 -0.000078 0.000000 0.000000 0.000000
  5104. 12 0.000000 0.000000 2.000000 0.000000 0.000000
  5105. 13 0.000000 0.000000 0.000000 2.000000 2.000000
  5106.  
  5107. 61 62 63 64 65
  5108.  
  5109. 2.000000 2.000000 2.000000 2.000000 2.000000
  5110.  
  5111. 1 0.000000 0.000000 0.000000 0.000000 0.000000
  5112. 2 0.000000 0.000000 0.000000 0.000000 0.000000
  5113. 3 0.000000 0.000000 0.000000 0.000000 0.000000
  5114. 4 0.000000 0.000000 0.000000 0.000000 0.000000
  5115. 5 0.000000 0.000000 0.000000 0.000000 0.000000
  5116. 6 0.000000 0.000000 0.000000 0.000000 0.000000
  5117. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  5118. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  5119. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  5120. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  5121. 11 0.000000 0.000000 0.000000 0.000000 0.000000
  5122. 12 0.000000 0.000000 2.000000 2.000000 2.000000
  5123. 13 2.000000 2.000000 0.000000 0.000000 0.000000
  5124.  
  5125. 66 67 68 69 70
  5126.  
  5127. 2.000000 2.000000 2.000000 2.000000 2.000000
  5128.  
  5129. 1 0.000000 0.000000 0.000000 0.000000 0.000000
  5130. 2 0.000000 0.000000 0.000000 0.000000 0.000000
  5131. 3 0.000000 0.000000 0.000000 0.000000 0.000000
  5132. 4 0.000000 0.000000 0.000000 0.000000 0.000000
  5133. 5 0.000000 0.000000 0.000000 0.000000 0.000000
  5134. 6 0.000000 0.000006 0.000000 0.000000 0.000000
  5135. 7 0.000000 0.000000 0.000000 0.000000 0.000000
  5136. 8 0.000000 0.000000 0.000000 0.000000 0.000000
  5137. 9 0.000000 0.000000 0.000000 0.000000 0.000000
  5138. 10 0.000000 0.000000 0.000000 0.000000 0.000000
  5139. 11 0.000000 1.999995 0.000000 0.000000 0.000000
  5140. 12 2.000000 0.000000 2.000000 2.000000 2.000000
  5141. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  5142.  
  5143. 71 72 73 74 75
  5144.  
  5145. 2.000000 2.000000 2.000000 2.000000 2.000000
  5146.  
  5147. 1 0.000000 0.000000 0.000000 0.000000 0.000000
  5148. 2 0.000000 0.000000 0.000000 0.000000 0.000000
  5149. 3 0.000000 0.000000 0.000000 0.000000 0.000000
  5150. 4 0.000000 0.000000 0.000000 0.000000 0.000000
  5151. 5 0.000000 0.000000 0.000000 0.000000 0.000000
  5152. 6 0.078303 -0.000031 -0.000031 -0.000916 0.096623
  5153. 7 1.920220 0.000000 0.000000 0.000017 0.007061
  5154. 8 0.000546 0.000064 0.000519 0.000354 0.754126
  5155. 9 0.000555 0.000289 0.000305 0.000360 1.115094
  5156. 10 0.000357 0.000285 0.000016 0.000179 0.018600
  5157. 11 0.000020 1.999394 1.999191 2.000006 0.008496
  5158. 12 0.000000 0.000000 0.000000 0.000000 0.000000
  5159. 13 0.000000 0.000000 0.000000 0.000000 0.000000
  5160.  
  5161. 76 77
  5162.  
  5163. 2.000000 2.000000
  5164.  
  5165. 1 0.000000 0.000000
  5166. 2 0.000000 0.000000
  5167. 3 0.000000 0.000000
  5168. 4 0.000000 0.000000
  5169. 5 0.000000 0.000000
  5170. 6 0.052294 0.073698
  5171. 7 0.000978 0.003079
  5172. 8 1.152044 0.013826
  5173. 9 0.792337 0.012885
  5174. 10 0.000289 1.891512
  5175. 11 0.002057 0.005001
  5176. 12 0.000000 0.000000
  5177. 13 0.000000 0.000000
  5178.  
  5179. ----- POPULATIONS IN EACH AO -----
  5180. MULLIKEN LOWDIN
  5181. 1 P 1 S 2.00000 2.00000
  5182. 2 P 1 S 2.00000 2.00000
  5183. 3 P 1 X 2.00000 2.00000
  5184. 4 P 1 Y 2.00000 2.00000
  5185. 5 P 1 Z 2.00000 2.00000
  5186. 6 P 1 S 2.00000 2.00000
  5187. 7 P 1 X 2.00000 2.00000
  5188. 8 P 1 Y 2.00000 2.00000
  5189. 9 P 1 Z 2.00000 2.00000
  5190. 10 O 2 S 2.00000 2.00000
  5191. 11 O 2 S 2.00000 2.00000
  5192. 12 O 2 X 2.00000 2.00000
  5193. 13 O 2 Y 2.00000 2.00000
  5194. 14 O 2 Z 2.00000 2.00000
  5195. 15 O 3 S 2.00000 2.00000
  5196. 16 O 3 S 2.00000 2.00000
  5197. 17 O 3 X 2.00000 2.00000
  5198. 18 O 3 Y 2.00000 2.00000
  5199. 19 O 3 Z 2.00000 2.00000
  5200. 20 O 4 S 2.00000 2.00000
  5201. 21 O 4 S 2.00000 2.00000
  5202. 22 O 4 X 2.00000 2.00000
  5203. 23 O 4 Y 2.00000 2.00000
  5204. 24 O 4 Z 2.00000 2.00000
  5205. 25 O 5 S 2.00000 2.00000
  5206. 26 O 5 S 2.00000 2.00000
  5207. 27 O 5 X 2.00000 2.00000
  5208. 28 O 5 Y 2.00000 2.00000
  5209. 29 O 5 Z 2.00000 2.00000
  5210. 30 P 6 S 1.99976 1.99778
  5211. 31 P 6 S 1.97493 1.95283
  5212. 32 P 6 X 1.95914 1.93906
  5213. 33 P 6 Y 1.95888 1.93873
  5214. 34 P 6 Z 1.95893 1.93882
  5215. 35 P 6 S 0.18496 0.26723
  5216. 36 P 6 X 0.07922 0.15654
  5217. 37 P 6 Y 0.09469 0.16038
  5218. 38 P 6 Z 0.09650 0.16335
  5219. 39 O 7 S 1.99877 1.99619
  5220. 40 O 7 S 1.78706 1.69691
  5221. 41 O 7 X 0.13075 0.15156
  5222. 42 O 7 Y 0.00222 0.00231
  5223. 43 O 7 Z 0.01000 0.01159
  5224. 44 O 8 S 1.99897 1.99636
  5225. 45 O 8 S 1.79905 1.74348
  5226. 46 O 8 X 0.01231 0.01195
  5227. 47 O 8 Y 0.10707 0.11976
  5228. 48 O 8 Z 0.00262 0.00320
  5229. 49 O 9 S 1.99897 1.99636
  5230. 50 O 9 S 1.79905 1.74349
  5231. 51 O 9 X 0.01091 0.01051
  5232. 52 O 9 Y 0.05246 0.05796
  5233. 53 O 9 Z 0.05898 0.06679
  5234. 54 O 10 S 1.99895 1.99637
  5235. 55 O 10 S 1.79900 1.74315
  5236. 56 O 10 X 0.00286 0.00473
  5237. 57 O 10 Y 0.01148 0.01262
  5238. 58 O 10 Z 0.09750 0.10707
  5239. 59 CA11 S 1.99981 1.99896
  5240. 60 CA11 S 1.98725 1.98381
  5241. 61 CA11 X 1.98073 1.96036
  5242. 62 CA11 Y 1.98301 1.96624
  5243. 63 CA11 Z 1.98271 1.96549
  5244. 64 CA11 S 1.90756 1.73673
  5245. 65 CA11 X 1.00256 0.99023
  5246. 66 CA11 Y 1.17265 1.13730
  5247. 67 CA11 Z 1.15069 1.11856
  5248. 68 CA11 S 0.30887 0.48298
  5249. 69 CA11 X 0.84924 0.88207
  5250. 70 CA11 Y 0.84246 0.89446
  5251. 71 CA11 Z 0.84647 0.89575
  5252. 72 CA12 S 2.00000 2.00000
  5253. 73 CA12 S 2.00000 2.00000
  5254. 74 CA12 X 2.00000 2.00000
  5255. 75 CA12 Y 2.00000 2.00000
  5256. 76 CA12 Z 2.00000 2.00000
  5257. 77 CA12 S 2.00000 2.00000
  5258. 78 CA12 X 2.00000 2.00000
  5259. 79 CA12 Y 2.00000 2.00000
  5260. 80 CA12 Z 2.00000 2.00000
  5261. 81 CA12 S 2.00000 2.00000
  5262. 82 CA12 X 2.00000 2.00000
  5263. 83 CA12 Y 2.00000 2.00000
  5264. 84 CA12 Z 2.00000 2.00000
  5265. 85 CA13 S 2.00000 2.00000
  5266. 86 CA13 S 2.00000 2.00000
  5267. 87 CA13 X 2.00000 2.00000
  5268. 88 CA13 Y 2.00000 2.00000
  5269. 89 CA13 Z 2.00000 2.00000
  5270. 90 CA13 S 2.00000 2.00000
  5271. 91 CA13 X 2.00000 2.00000
  5272. 92 CA13 Y 2.00000 2.00000
  5273. 93 CA13 Z 2.00000 2.00000
  5274. 94 CA13 S 2.00000 2.00000
  5275. 95 CA13 X 2.00000 2.00000
  5276. 96 CA13 Y 2.00000 2.00000
  5277. 97 CA13 Z 2.00000 2.00000
  5278.  
  5279. ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
  5280. (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
  5281.  
  5282. 1 2 3 4 5
  5283.  
  5284. 1 21.8942921
  5285. 2 -1.4520369 11.4370711
  5286. 3 -0.8140887 0.0049886 10.8061591
  5287. 4 -0.8140839 0.0049886 0.0014705 10.8061543
  5288. 5 -0.8140825 0.0049885 0.0014705 0.0014705 10.8061530
  5289. 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5290. 7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5291. 8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5292. 9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5293. 10 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5294. 11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5295. 12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5296. 13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5297.  
  5298. 6 7 8 9 10
  5299.  
  5300. 6 10.1026821
  5301. 7 0.0516473 3.8771288
  5302. 8 0.0496808 -0.0000124 3.8688026
  5303. 9 0.0495355 -0.0000142 -0.0000175 3.8693134
  5304. 10 0.0540237 0.0000499 -0.0000140 -0.0000139 3.8538801
  5305. 11 -0.0005616 -0.0000033 0.0015804 0.0015628 0.0018636
  5306. 12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5307. 13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
  5308.  
  5309. 11 12 13
  5310.  
  5311. 11 18.0095788
  5312. 12 0.0000000 26.0000000
  5313. 13 0.0000000 0.0000000 26.0000000
  5314.  
  5315. TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
  5316. ATOM MULL.POP. CHARGE LOW.POP. CHARGE
  5317. 1 P 18.000000 -3.000000 18.000000 -3.000000
  5318. 2 O 10.000000 -2.000000 10.000000 -2.000000
  5319. 3 O 10.000000 -2.000000 10.000000 -2.000000
  5320. 4 O 10.000000 -2.000000 10.000000 -2.000000
  5321. 5 O 10.000000 -2.000000 10.000000 -2.000000
  5322. 6 P 10.307008 4.692992 10.514717 4.485283
  5323. 7 O 3.928796 4.071204 3.858551 4.141449
  5324. 8 O 3.920020 4.079980 3.874747 4.125253
  5325. 9 O 3.920366 4.079634 3.875112 4.124888
  5326. 10 O 3.909789 4.090211 3.863940 4.136060
  5327. 11 CA 18.014021 1.985979 18.012934 1.987066
  5328. 12 CA 26.000000 -6.000000 26.000000 -6.000000
  5329. 13 CA 26.000000 -6.000000 26.000000 -6.000000
  5330.  
  5331. -------------------------------
  5332. BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
  5333. -------------------------------
  5334.  
  5335. BOND BOND BOND
  5336. ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
  5337. 6 7 1.552 0.133 6 8 1.735 0.137 6 9 1.735 0.136
  5338. 6 10 1.735 0.151
  5339.  
  5340. TOTAL BONDED FREE
  5341. ATOM VALENCE VALENCE VALENCE
  5342. 1 P 0.000 0.000 0.000
  5343. 2 O 0.000 0.000 0.000
  5344. 3 O 0.000 0.000 0.000
  5345. 4 O 0.000 0.000 0.000
  5346. 5 O 0.000 0.000 0.000
  5347. 6 P 0.556 0.556 0.000
  5348. 7 O 0.145 0.145 0.000
  5349. 8 O 0.150 0.150 0.000
  5350. 9 O 0.149 0.149 0.000
  5351. 10 O 0.168 0.168 0.000
  5352. 11 CA 0.025 0.025 0.000
  5353. 12 CA 0.000 0.000 0.000
  5354. 13 CA 0.000 0.000 0.000
  5355.  
  5356. ---------------------
  5357. ELECTROSTATIC MOMENTS
  5358. ---------------------
  5359.  
  5360. POINT 1 X Y Z (BOHR) CHARGE
  5361. -0.454809 -0.027852 -0.116307 0.00 (A.U.)
  5362. DX DY DZ /D/ (DEBYE)
  5363. -685.388326 -33.517695 13.854423 686.347243
  5364. ...... END OF PROPERTY EVALUATION ......
  5365. STEP CPU TIME = 0.01 TOTAL CPU TIME = 104.3 ( 1.7 MIN)
  5366. TOTAL WALL CLOCK TIME= 104.3 SECONDS, CPU UTILIZATION IS 100.00%
  5367.  
  5368. ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
  5369. UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
  5370. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Jul 29 03:07:11 2016
  5371. 580000 WORDS OF DYNAMIC MEMORY USED
  5372. STEP CPU TIME = 0.02 TOTAL CPU TIME = 104.3 ( 1.7 MIN)
  5373. TOTAL WALL CLOCK TIME= 104.3 SECONDS, CPU UTILIZATION IS 100.00%
  5374.  
  5375. job aborted:
  5376. [ranks] message
  5377.  
  5378. [0] process exited without calling finalize
  5379.  
  5380. [1] terminated
  5381.  
  5382. ---- error analysis -----
  5383.  
  5384. [0] on Starless-PC
  5385. C:\gamess.64\gamess.13-64.pgi.linux.blas.exe ended prematurely and may have crashed. exit code 0xc0000409
  5386.  
  5387. ---- error analysis -----
  5388. Disk usage (in bytes)
  5389. ========================================
  5390. 29/07/2016 03:03 960 Ca3O8P2_6.F05
  5391. 29/07/2016 03:07 2.257.680 Ca3O8P2_6.F10
  5392. 29/07/2016 03:05 14.734 Ca3O8P2_6.GMS.ENV
  5393. 29/07/2016 03:05 99 Ca3O8P2_6.processes.mpd
  5394. ----------------------------------------
  5395. Local date and time
  5396. ========================================
  5397. 29/07/2016 - 3:07:18,99
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