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  1. [mgx@cmbcluster nwchem]$ cat co-II.bp86.opt.out
  2. argument 1 = co-II.bp86.opt.nw
  3. All connections between all procs tested: SUCCESS
  4.  
  5.  
  6.  
  7. ============================== echo of input deck ==============================
  8. echo
  9.  
  10. start co-II
  11.  
  12. memory 2000 mb noverify
  13.  
  14. geometry
  15. Co 0.00017005 -0.03030573 0.01852595
  16. N -1.37637876 -1.35134305 -0.02180516
  17. C -2.75209397 -1.10235149 -0.07103054
  18. C -3.53950823 -2.38475688 -0.25294361
  19. C -2.47692962 -3.48221749 -0.06486917
  20. C -1.17780943 -2.70820757 -0.03441185
  21. C -3.32549910 0.14653843 0.01444161
  22. C -2.56197223 1.33031049 0.16225231
  23. N -1.23356665 1.31382066 0.22152943
  24. C -0.70479290 2.69652556 0.42038993
  25. C -1.87162711 3.61550780 0.01013228
  26. C -3.11576203 2.73663868 0.29090680
  27. C 0.59156615 2.72339297 -0.38283090
  28. N 1.17722788 1.36383249 -0.18380472
  29. C 2.50376808 1.43542726 -0.12418411
  30. C 2.99882041 2.86349193 -0.25280299
  31. C 1.71922269 3.69007989 0.02738442
  32. C 0.06863650 -3.32664575 0.01707385
  33. C 1.28831688 -2.65704237 0.06938762
  34. N 1.43037666 -1.29309749 0.05853527
  35. C 2.79455773 -0.98724908 0.10905773
  36. C 3.63403206 -2.23603011 0.29203876
  37. C 2.61857727 -3.37628562 0.09839892
  38. C 3.31571582 0.28433592 0.02403214
  39. H -0.46049151 2.81365131 1.49707409
  40. H 0.34262920 2.83017878 -1.45952723
  41. H 0.09135997 -4.42035032 0.01636428
  42. H 4.40038262 0.41000499 0.08080053
  43. H -4.41449093 0.22705337 -0.04152883
  44. H 1.64533782 3.91789011 1.10657873
  45. H 1.68823936 4.64199952 -0.52527464
  46. H -2.47302117 -4.24142403 -0.86595089
  47. H 3.82948829 3.08318333 0.43906320
  48. H 4.07498566 -2.24796982 1.30618830
  49. H 3.38142290 3.03189020 -1.27924419
  50. H 2.64578099 -4.13858685 0.89603975
  51. H -1.80749432 3.84579085 -1.06916266
  52. H -1.88002447 4.56809040 0.56245347
  53. H -3.50453950 2.88913896 1.31751493
  54. H -3.95512898 2.92163702 -0.40060193
  55. H 4.47337070 -2.26962931 -0.42236339
  56. H -4.37370253 -2.45416008 0.46493920
  57. H 2.76953225 -3.91343228 -0.85720324
  58. H -3.98400905 -2.41355035 -1.26516727
  59. H -2.60419269 -4.02958657 0.88833686
  60. end
  61.  
  62. basis
  63. * library 6-31g*
  64. end
  65.  
  66. dft
  67. direct
  68. vectors input co-II.movecs
  69. grid xfine
  70. xc becke88 perdew86
  71. iterations 600
  72. mult 2
  73. end
  74.  
  75. charge 1
  76.  
  77. #task dft frequencies
  78. task dft
  79.  
  80. ================================================================================
  81.  
  82.  
  83.  
  84.  
  85.  
  86.  
  87. Northwest Computational Chemistry Package (NWChem) 6.1.1
  88. --------------------------------------------------------
  89.  
  90.  
  91. Environmental Molecular Sciences Laboratory
  92. Pacific Northwest National Laboratory
  93. Richland, WA 99352
  94.  
  95. Copyright (c) 1994-2012
  96. Pacific Northwest National Laboratory
  97. Battelle Memorial Institute
  98.  
  99. NWChem is an open-source computational chemistry package
  100. distributed under the terms of the
  101. Educational Community License (ECL) 2.0
  102. A copy of the license is included with this distribution
  103. in the LICENSE.TXT file
  104.  
  105. ACKNOWLEDGMENT
  106. --------------
  107.  
  108. This software and its documentation were developed at the
  109. EMSL at Pacific Northwest National Laboratory, a multiprogram
  110. national laboratory, operated for the U.S. Department of Energy
  111. by Battelle under Contract Number DE-AC05-76RL01830. Support
  112. for this work was provided by the Department of Energy Office
  113. of Biological and Environmental Research, Office of Basic
  114. Energy Sciences, and the Office of Advanced Scientific Computing.
  115.  
  116.  
  117. Job information
  118. ---------------
  119.  
  120. hostname = node034
  121. program = /shared/nwchem-6.1.1/bin/nwchem
  122. date = Tue Aug 28 21:09:42 2012
  123.  
  124. compiled = Tue_Aug_28_20:33:19_2012
  125. source = /shared/build/nwchem-6.1.1-src
  126. nwchem branch = 6.1.1
  127. input = co-II.bp86.opt.nw
  128. prefix = co-II.
  129. data base = ./co-II.db
  130. status = startup
  131. nproc = 24
  132. time left = -1s
  133.  
  134.  
  135.  
  136. Memory information
  137. ------------------
  138.  
  139. heap = 65536001 doubles = 500.0 Mbytes
  140. stack = 65536001 doubles = 500.0 Mbytes
  141. global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
  142. total = 262144002 doubles = 2000.0 Mbytes
  143. verify = no
  144. hardfail = no
  145.  
  146.  
  147. Directory information
  148. ---------------------
  149.  
  150. 0 permanent = .
  151. 0 scratch = .
  152.  
  153.  
  154.  
  155.  
  156. NWChem Input Module
  157. -------------------
  158.  
  159.  
  160.  
  161. Scaling coordinates for geometry "geometry" by 1.889725989
  162. (inverse scale = 0.529177249)
  163.  
  164. C1 symmetry detected
  165.  
  166. ------
  167. auto-z
  168. ------
  169.  
  170.  
  171. Geometry "geometry" -> ""
  172. -------------------------
  173.  
  174. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  175.  
  176. No. Tag Charge X Y Z
  177. ---- ---------------- ---------- -------------- -------------- --------------
  178. 1 Co 27.0000 0.00001862 0.03049508 -0.00002194
  179. 2 N 7.0000 1.40334549 1.32301502 -0.04147918
  180. 3 C 6.0000 2.77361235 1.04585559 -0.09211168
  181. 4 C 6.0000 3.58699661 2.31186926 -0.27457429
  182. 5 C 6.0000 2.54734826 3.43086566 -0.08525061
  183. 6 C 6.0000 1.23264921 2.68367104 -0.05364565
  184. 7 C 6.0000 3.32135290 -0.21455488 -0.00743163
  185. 8 C 6.0000 2.53384137 -1.38243936 0.14092267
  186. 9 N 7.0000 1.20611301 -1.33870551 0.20151832
  187. 10 C 6.0000 0.64927320 -2.71030835 0.40065420
  188. 11 C 6.0000 1.79659843 -3.65295893 -0.01092379
  189. 12 C 6.0000 3.05878261 -2.79986105 0.26877620
  190. 13 C 6.0000 -0.64815594 -2.71040790 -0.40128718
  191. 14 N 7.0000 -1.20559883 -1.33915551 -0.20143704
  192. 15 C 6.0000 -2.53326941 -1.38352606 -0.14051556
  193. 16 C 6.0000 -3.05764877 -2.80110566 -0.26890044
  194. 17 C 6.0000 -1.79500674 -3.65383331 0.00987119
  195. 18 C 6.0000 -0.00079219 3.32754619 -0.00081453
  196. 19 C 6.0000 -1.23390416 2.68310162 0.05258694
  197. 20 N 7.0000 -1.40393352 1.32236125 0.04163046
  198. 21 C 6.0000 -2.77405301 1.04456061 0.09344902
  199. 22 C 6.0000 -3.58754402 2.31026840 0.27748550
  200. 23 C 6.0000 -2.54909592 3.42948500 0.08304477
  201. 24 C 6.0000 -3.32127857 -0.21604529 0.00871136
  202. 25 H 1.0000 0.40368200 -2.82261139 1.47755874
  203. 26 H 1.0000 -0.40252496 -2.82206438 -1.47824867
  204. 27 H 1.0000 -0.00106817 4.42148688 -0.00130527
  205. 28 H 1.0000 -4.40823924 -0.31944151 0.06653137
  206. 29 H 1.0000 4.40840747 -0.31738816 -0.06449499
  207. 30 H 1.0000 -1.72474766 -3.88332731 1.08895089
  208. 31 H 1.0000 -1.78410902 -4.60607786 -0.54298914
  209. 32 H 1.0000 2.55822971 4.19015257 -0.88619178
  210. 33 H 1.0000 -3.89196701 -3.00384344 0.42374863
  211. 34 H 1.0000 -4.02715911 2.33105150 1.29207337
  212. 35 H 1.0000 -3.44463868 -2.96141227 -1.29499243
  213. 36 H 1.0000 -2.55986423 4.19202458 0.88084897
  214. 37 H 1.0000 1.72668896 -3.88166183 -1.09019600
  215. 38 H 1.0000 1.78599137 -4.60562360 0.54121781
  216. 39 H 1.0000 3.44536135 -2.96051217 1.29497141
  217. 40 H 1.0000 3.89349399 -3.00190637 -0.42359666
  218. 41 H 1.0000 -4.42672077 2.36122677 -0.43607901
  219. 42 H 1.0000 4.42314721 2.36399647 0.44249446
  220. 43 H 1.0000 -2.68993918 3.96980711 -0.87231099
  221. 44 H 1.0000 4.03099594 2.33173759 -1.28723248
  222. 45 H 1.0000 2.68675708 3.97531755 0.86792715
  223.  
  224. Atomic Mass
  225. -----------
  226.  
  227. Co 58.933200
  228. N 14.003070
  229. C 12.000000
  230. H 1.007825
  231.  
  232.  
  233. Effective nuclear repulsion energy (a.u.) 2640.3508264650
  234.  
  235. Nuclear Dipole moment (a.u.)
  236. ----------------------------
  237. X Y Z
  238. ---------------- ---------------- ----------------
  239. -0.0000000000 -0.0000000000 0.0000000000
  240.  
  241.  
  242.  
  243. Z-matrix (autoz)
  244. --------
  245.  
  246. Units are Angstrom for bonds and degrees for angles
  247.  
  248. Type Name I J K L M Value
  249. ----------- -------- ----- ----- ----- ----- ----- ----------
  250. 1 Stretch 1 2 1.90831
  251. 2 Stretch 1 9 1.83575
  252. 3 Stretch 1 14 1.83576
  253. 4 Stretch 1 20 1.90833
  254. 5 Stretch 2 3 1.39893
  255. 6 Stretch 2 6 1.37137
  256. 7 Stretch 3 4 1.51581
  257. 8 Stretch 3 7 1.37689
  258. 9 Stretch 4 5 1.53911
  259. 10 Stretch 4 42 1.10275
  260. 11 Stretch 4 44 1.10590
  261. 12 Stretch 5 6 1.51252
  262. 13 Stretch 5 32 1.10369
  263. 14 Stretch 5 45 1.10653
  264. 15 Stretch 6 18 1.39239
  265. 16 Stretch 7 8 1.41638
  266. 17 Stretch 7 29 1.09340
  267. 18 Stretch 8 9 1.32983
  268. 19 Stretch 8 12 1.51690
  269. 20 Stretch 9 10 1.49366
  270. 21 Stretch 10 11 1.54089
  271. 22 Stretch 10 13 1.52526
  272. 23 Stretch 10 25 1.11025
  273. 24 Stretch 11 12 1.54891
  274. 25 Stretch 11 37 1.10545
  275. 26 Stretch 11 38 1.10116
  276. 27 Stretch 12 39 1.10830
  277. 28 Stretch 12 40 1.10315
  278. 29 Stretch 13 14 1.49366
  279. 30 Stretch 13 17 1.54090
  280. 31 Stretch 13 26 1.11025
  281. 32 Stretch 14 15 1.32981
  282. 33 Stretch 15 16 1.51690
  283. 34 Stretch 15 24 1.41642
  284. 35 Stretch 16 17 1.54891
  285. 36 Stretch 16 33 1.10316
  286. 37 Stretch 16 35 1.10830
  287. 38 Stretch 17 30 1.10545
  288. 39 Stretch 17 31 1.10116
  289. 40 Stretch 18 19 1.39238
  290. 41 Stretch 18 27 1.09394
  291. 42 Stretch 19 20 1.37137
  292. 43 Stretch 19 23 1.51253
  293. 44 Stretch 20 21 1.39896
  294. 45 Stretch 21 22 1.51580
  295. 46 Stretch 21 24 1.37687
  296. 47 Stretch 22 23 1.53910
  297. 48 Stretch 22 34 1.10593
  298. 49 Stretch 22 41 1.10272
  299. 50 Stretch 23 36 1.10366
  300. 51 Stretch 23 43 1.10657
  301. 52 Stretch 24 28 1.09340
  302. 53 Bend 1 2 3 125.93758
  303. 54 Bend 1 2 6 125.49813
  304. 55 Bend 1 9 8 132.49223
  305. 56 Bend 1 9 10 117.03972
  306. 57 Bend 1 14 13 117.03480
  307. 58 Bend 1 14 15 132.49700
  308. 59 Bend 1 20 19 125.49798
  309. 60 Bend 1 20 21 125.93798
  310. 61 Bend 2 1 9 91.39900
  311. 62 Bend 2 1 14 170.36846
  312. 63 Bend 2 1 20 94.75956
  313. 64 Bend 2 3 4 111.37614
  314. 65 Bend 2 3 7 124.66619
  315. 66 Bend 2 6 5 112.46616
  316. 67 Bend 2 6 18 124.66213
  317. 68 Bend 3 2 6 108.55245
  318. 69 Bend 3 4 5 103.29447
  319. 70 Bend 3 4 42 111.59730
  320. 71 Bend 3 4 44 109.91746
  321. 72 Bend 3 7 8 122.68768
  322. 73 Bend 3 7 29 118.58002
  323. 74 Bend 4 3 7 123.95140
  324. 75 Bend 4 5 6 103.32926
  325. 76 Bend 4 5 32 113.84362
  326. 77 Bend 4 5 45 112.24621
  327. 78 Bend 5 4 42 113.44246
  328. 79 Bend 5 4 44 111.76325
  329. 80 Bend 5 6 18 122.84288
  330. 81 Bend 6 5 32 111.32046
  331. 82 Bend 6 5 45 109.54683
  332. 83 Bend 6 18 19 124.88601
  333. 84 Bend 6 18 27 117.55705
  334. 85 Bend 7 8 9 122.19344
  335. 86 Bend 7 8 12 125.93708
  336. 87 Bend 8 7 29 118.73076
  337. 88 Bend 8 9 10 110.37046
  338. 89 Bend 8 12 11 102.55826
  339. 90 Bend 8 12 39 109.52364
  340. 91 Bend 8 12 40 112.33934
  341. 92 Bend 9 1 14 83.51456
  342. 93 Bend 9 1 20 170.35670
  343. 94 Bend 9 8 12 111.86394
  344. 95 Bend 9 10 11 104.39306
  345. 96 Bend 9 10 13 104.30472
  346. 97 Bend 9 10 25 107.73817
  347. 98 Bend 10 11 12 102.80185
  348. 99 Bend 10 11 37 109.89241
  349. 100 Bend 10 11 38 112.83994
  350. 101 Bend 10 13 14 104.30308
  351. 102 Bend 10 13 17 119.52785
  352. 103 Bend 10 13 26 108.77324
  353. 104 Bend 11 10 13 119.53059
  354. 105 Bend 11 10 25 111.21740
  355. 106 Bend 11 12 39 111.81434
  356. 107 Bend 11 12 40 113.72701
  357. 108 Bend 12 11 37 109.98561
  358. 109 Bend 12 11 38 113.19150
  359. 110 Bend 13 10 25 108.77263
  360. 111 Bend 13 14 15 110.37142
  361. 112 Bend 13 17 16 102.80455
  362. 113 Bend 13 17 30 109.89317
  363. 114 Bend 13 17 31 112.83796
  364. 115 Bend 14 1 20 91.39302
  365. 116 Bend 14 13 17 104.39541
  366. 117 Bend 14 13 26 107.73911
  367. 118 Bend 14 15 16 111.86616
  368. 119 Bend 14 15 24 122.19280
  369. 120 Bend 15 16 17 102.55949
  370. 121 Bend 15 16 33 112.33690
  371. 122 Bend 15 16 35 109.52614
  372. 123 Bend 15 24 21 122.68508
  373. 124 Bend 15 24 28 118.73057
  374. 125 Bend 16 15 24 125.93558
  375. 126 Bend 16 17 30 109.98590
  376. 127 Bend 16 17 31 113.19049
  377. 128 Bend 17 13 26 111.21814
  378. 129 Bend 17 16 33 113.72456
  379. 130 Bend 17 16 35 111.81679
  380. 131 Bend 18 19 20 124.66289
  381. 132 Bend 18 19 23 122.85036
  382. 133 Bend 19 18 27 117.55695
  383. 134 Bend 19 20 21 108.55239
  384. 135 Bend 19 23 22 103.31961
  385. 136 Bend 19 23 36 111.34512
  386. 137 Bend 19 23 43 109.52644
  387. 138 Bend 20 19 23 112.45733
  388. 139 Bend 20 21 22 111.36416
  389. 140 Bend 20 21 24 124.66511
  390. 141 Bend 21 22 23 103.28359
  391. 142 Bend 21 22 34 109.90172
  392. 143 Bend 21 22 41 111.61910
  393. 144 Bend 21 24 28 118.58276
  394. 145 Bend 22 21 24 123.96434
  395. 146 Bend 22 23 36 113.86111
  396. 147 Bend 22 23 43 112.22662
  397. 148 Bend 23 22 34 111.74255
  398. 149 Bend 23 22 41 113.45979
  399. 150 Bend 30 17 31 108.05559
  400. 151 Bend 32 5 45 106.58159
  401. 152 Bend 33 16 35 106.89652
  402. 153 Bend 34 22 41 106.87447
  403. 154 Bend 36 23 43 106.58768
  404. 155 Bend 37 11 38 108.05615
  405. 156 Bend 39 12 40 106.89754
  406. 157 Bend 42 4 44 106.86765
  407. 158 Torsion 1 2 3 4 173.42048
  408. 159 Torsion 1 2 3 7 -5.69756
  409. 160 Torsion 1 2 6 5 179.91899
  410. 161 Torsion 1 2 6 18 1.82954
  411. 162 Torsion 1 9 8 7 5.53939
  412. 163 Torsion 1 9 8 12 -175.26892
  413. 164 Torsion 1 9 10 11 158.58046
  414. 165 Torsion 1 9 10 13 32.38247
  415. 166 Torsion 1 9 10 25 -83.10100
  416. 167 Torsion 1 14 13 10 32.41110
  417. 168 Torsion 1 14 13 17 158.60630
  418. 169 Torsion 1 14 13 26 -83.07268
  419. 170 Torsion 1 14 15 16 -175.28776
  420. 171 Torsion 1 14 15 24 5.51540
  421. 172 Torsion 1 20 19 18 1.77990
  422. 173 Torsion 1 20 19 23 179.84962
  423. 174 Torsion 1 20 21 22 173.34712
  424. 175 Torsion 1 20 21 24 -5.76238
  425. 176 Torsion 2 1 9 8 -8.30359
  426. 177 Torsion 2 1 9 10 175.69192
  427. 178 Torsion 2 1 14 13 45.92031
  428. 179 Torsion 2 1 14 15 -138.05879
  429. 180 Torsion 2 1 20 19 -0.81549
  430. 181 Torsion 2 1 20 21 -179.42989
  431. 182 Torsion 2 3 4 5 9.44927
  432. 183 Torsion 2 3 4 42 131.67046
  433. 184 Torsion 2 3 4 44 -109.94635
  434. 185 Torsion 2 3 7 8 0.08930
  435. 186 Torsion 2 3 7 29 179.63128
  436. 187 Torsion 2 6 5 4 7.03307
  437. 188 Torsion 2 6 5 32 129.60961
  438. 189 Torsion 2 6 5 45 -112.76742
  439. 190 Torsion 2 6 18 19 -0.95922
  440. 191 Torsion 2 6 18 27 179.04115
  441. 192 Torsion 3 2 1 9 7.93539
  442. 193 Torsion 3 2 1 14 -49.96565
  443. 194 Torsion 3 2 1 20 -179.49200
  444. 195 Torsion 3 2 6 5 -1.27332
  445. 196 Torsion 3 2 6 18 -179.36276
  446. 197 Torsion 3 4 5 6 -9.29713
  447. 198 Torsion 3 4 5 32 -130.17631
  448. 199 Torsion 3 4 5 45 108.63359
  449. 200 Torsion 3 7 8 9 0.35923
  450. 201 Torsion 3 7 8 12 -178.71423
  451. 202 Torsion 4 3 2 6 -5.38062
  452. 203 Torsion 4 3 7 8 -178.92060
  453. 204 Torsion 4 3 7 29 0.62138
  454. 205 Torsion 4 5 6 18 -174.83735
  455. 206 Torsion 5 4 3 7 -171.42521
  456. 207 Torsion 5 6 18 19 -178.85770
  457. 208 Torsion 5 6 18 27 1.14268
  458. 209 Torsion 6 2 1 9 -173.46073
  459. 210 Torsion 6 2 1 14 128.63824
  460. 211 Torsion 6 2 1 20 -0.88811
  461. 212 Torsion 6 2 3 7 175.50134
  462. 213 Torsion 6 5 4 42 -130.27467
  463. 214 Torsion 6 5 4 44 108.81797
  464. 215 Torsion 6 18 19 20 -0.95904
  465. 216 Torsion 6 18 19 23 -178.83549
  466. 217 Torsion 7 3 4 42 -49.20403
  467. 218 Torsion 7 3 4 44 69.17917
  468. 219 Torsion 7 8 9 10 -178.25648
  469. 220 Torsion 7 8 12 11 -164.27072
  470. 221 Torsion 7 8 12 39 76.85295
  471. 222 Torsion 7 8 12 40 -41.77534
  472. 223 Torsion 8 9 1 14 163.49532
  473. 224 Torsion 8 9 1 20 -138.03640
  474. 225 Torsion 8 9 10 11 -18.27781
  475. 226 Torsion 8 9 10 13 -144.47580
  476. 227 Torsion 8 9 10 25 100.04074
  477. 228 Torsion 8 12 11 10 -26.06971
  478. 229 Torsion 8 12 11 37 90.92626
  479. 230 Torsion 8 12 11 38 -148.10192
  480. 231 Torsion 9 1 14 13 -12.54606
  481. 232 Torsion 9 1 14 15 163.47483
  482. 233 Torsion 9 1 20 19 128.69891
  483. 234 Torsion 9 1 20 21 -49.91550
  484. 235 Torsion 9 8 7 29 -179.18209
  485. 236 Torsion 9 8 12 11 16.57412
  486. 237 Torsion 9 8 12 39 -102.30220
  487. 238 Torsion 9 8 12 40 139.06951
  488. 239 Torsion 9 10 11 12 27.13678
  489. 240 Torsion 9 10 11 37 -89.92547
  490. 241 Torsion 9 10 11 38 149.40659
  491. 242 Torsion 9 10 13 14 -37.28155
  492. 243 Torsion 9 10 13 17 -153.33905
  493. 244 Torsion 9 10 13 26 77.47466
  494. 245 Torsion 10 9 1 14 -12.50917
  495. 246 Torsion 10 9 1 20 45.95912
  496. 247 Torsion 10 9 8 12 0.93520
  497. 248 Torsion 10 11 12 39 91.18575
  498. 249 Torsion 10 11 12 40 -147.62177
  499. 250 Torsion 10 13 14 15 -144.46028
  500. 251 Torsion 10 13 17 16 143.12963
  501. 252 Torsion 10 13 17 30 26.06531
  502. 253 Torsion 10 13 17 31 -94.60111
  503. 254 Torsion 11 10 13 14 -153.33880
  504. 255 Torsion 11 10 13 17 90.60370
  505. 256 Torsion 11 10 13 26 -38.58259
  506. 257 Torsion 12 8 7 29 1.74444
  507. 258 Torsion 12 11 10 13 143.14777
  508. 259 Torsion 12 11 10 25 -88.77844
  509. 260 Torsion 13 10 11 37 26.08553
  510. 261 Torsion 13 10 11 38 -94.58242
  511. 262 Torsion 13 14 1 20 175.66516
  512. 263 Torsion 13 14 15 16 0.93176
  513. 264 Torsion 13 14 15 24 -178.26508
  514. 265 Torsion 13 17 16 15 -26.05530
  515. 266 Torsion 13 17 16 33 -147.60391
  516. 267 Torsion 13 17 16 35 91.20490
  517. 268 Torsion 14 1 20 19 -173.39843
  518. 269 Torsion 14 1 20 21 7.98716
  519. 270 Torsion 14 13 10 25 77.47413
  520. 271 Torsion 14 13 17 16 27.12049
  521. 272 Torsion 14 13 17 30 -89.94383
  522. 273 Torsion 14 13 17 31 149.38974
  523. 274 Torsion 14 15 16 17 16.56695
  524. 275 Torsion 14 15 16 33 139.05888
  525. 276 Torsion 14 15 16 35 -102.31399
  526. 277 Torsion 14 15 24 21 0.38418
  527. 278 Torsion 14 15 24 28 -179.15048
  528. 279 Torsion 15 14 1 20 -8.31395
  529. 280 Torsion 15 14 13 17 -18.26507
  530. 281 Torsion 15 14 13 26 100.05594
  531. 282 Torsion 15 16 17 30 90.94309
  532. 283 Torsion 15 16 17 31 -148.08631
  533. 284 Torsion 15 24 21 20 0.10980
  534. 285 Torsion 15 24 21 22 -178.89028
  535. 286 Torsion 16 15 24 21 -178.69523
  536. 287 Torsion 16 15 24 28 1.77011
  537. 288 Torsion 16 17 13 26 -88.79750
  538. 289 Torsion 17 13 10 25 -38.58337
  539. 290 Torsion 17 16 15 24 -164.27250
  540. 291 Torsion 18 6 5 32 -52.26081
  541. 292 Torsion 18 6 5 45 65.36216
  542. 293 Torsion 18 19 20 21 -179.40341
  543. 294 Torsion 18 19 23 22 -174.68582
  544. 295 Torsion 18 19 23 36 -52.08118
  545. 296 Torsion 18 19 23 43 65.55143
  546. 297 Torsion 19 20 21 22 -5.46302
  547. 298 Torsion 19 20 21 24 175.42748
  548. 299 Torsion 19 23 22 21 -9.49691
  549. 300 Torsion 19 23 22 34 108.58339
  550. 301 Torsion 19 23 22 41 -130.50318
  551. 302 Torsion 20 19 18 27 179.04059
  552. 303 Torsion 20 19 23 22 7.20405
  553. 304 Torsion 20 19 23 36 129.80869
  554. 305 Torsion 20 19 23 43 -112.55869
  555. 306 Torsion 20 21 22 23 9.63229
  556. 307 Torsion 20 21 22 34 -109.72578
  557. 308 Torsion 20 21 22 41 131.87907
  558. 309 Torsion 20 21 24 28 179.64512
  559. 310 Torsion 21 20 19 23 -1.33369
  560. 311 Torsion 21 22 23 36 -130.40928
  561. 312 Torsion 21 22 23 43 108.39449
  562. 313 Torsion 22 21 24 28 0.64503
  563. 314 Torsion 23 19 18 27 1.16414
  564. 315 Torsion 23 22 21 24 -171.25081
  565. 316 Torsion 24 15 16 33 -41.78057
  566. 317 Torsion 24 15 16 35 76.84657
  567. 318 Torsion 24 21 22 34 69.39112
  568. 319 Torsion 24 21 22 41 -49.00403
  569. 320 Torsion 25 10 11 37 154.15932
  570. 321 Torsion 25 10 11 38 33.49137
  571. 322 Torsion 25 10 13 26 -167.76966
  572. 323 Torsion 26 13 17 30 154.13818
  573. 324 Torsion 26 13 17 31 33.47176
  574. 325 Torsion 30 17 16 33 -30.60552
  575. 326 Torsion 30 17 16 35 -151.79671
  576. 327 Torsion 31 17 16 33 90.36508
  577. 328 Torsion 31 17 16 35 -30.82611
  578. 329 Torsion 32 5 4 42 108.84615
  579. 330 Torsion 32 5 4 44 -12.06120
  580. 331 Torsion 34 22 23 36 -12.32898
  581. 332 Torsion 34 22 23 43 -133.52520
  582. 333 Torsion 36 23 22 41 108.58445
  583. 334 Torsion 37 11 12 39 -151.81828
  584. 335 Torsion 37 11 12 40 -30.62580
  585. 336 Torsion 38 11 12 39 -30.84646
  586. 337 Torsion 38 11 12 40 90.34602
  587. 338 Torsion 41 22 23 43 -12.61177
  588. 339 Torsion 42 4 5 45 -12.34395
  589. 340 Torsion 44 4 5 45 -133.25130
  590.  
  591.  
  592. XYZ format geometry
  593. -------------------
  594. 45
  595. geometry
  596. Co 0.00001862 0.03049508 -0.00002194
  597. N 1.40334549 1.32301502 -0.04147918
  598. C 2.77361235 1.04585559 -0.09211168
  599. C 3.58699661 2.31186926 -0.27457429
  600. C 2.54734826 3.43086566 -0.08525061
  601. C 1.23264921 2.68367104 -0.05364565
  602. C 3.32135290 -0.21455488 -0.00743163
  603. C 2.53384137 -1.38243936 0.14092267
  604. N 1.20611301 -1.33870551 0.20151832
  605. C 0.64927320 -2.71030835 0.40065420
  606. C 1.79659843 -3.65295893 -0.01092379
  607. C 3.05878261 -2.79986105 0.26877620
  608. C -0.64815594 -2.71040790 -0.40128718
  609. N -1.20559883 -1.33915551 -0.20143704
  610. C -2.53326941 -1.38352606 -0.14051556
  611. C -3.05764877 -2.80110566 -0.26890044
  612. C -1.79500674 -3.65383331 0.00987119
  613. C -0.00079219 3.32754619 -0.00081453
  614. C -1.23390416 2.68310162 0.05258694
  615. N -1.40393352 1.32236125 0.04163046
  616. C -2.77405301 1.04456061 0.09344902
  617. C -3.58754402 2.31026840 0.27748550
  618. C -2.54909592 3.42948500 0.08304477
  619. C -3.32127857 -0.21604529 0.00871136
  620. H 0.40368200 -2.82261139 1.47755874
  621. H -0.40252496 -2.82206438 -1.47824867
  622. H -0.00106817 4.42148688 -0.00130527
  623. H -4.40823924 -0.31944151 0.06653137
  624. H 4.40840747 -0.31738816 -0.06449499
  625. H -1.72474766 -3.88332731 1.08895089
  626. H -1.78410902 -4.60607786 -0.54298914
  627. H 2.55822971 4.19015257 -0.88619178
  628. H -3.89196701 -3.00384344 0.42374863
  629. H -4.02715911 2.33105150 1.29207337
  630. H -3.44463868 -2.96141227 -1.29499243
  631. H -2.55986423 4.19202458 0.88084897
  632. H 1.72668896 -3.88166183 -1.09019600
  633. H 1.78599137 -4.60562360 0.54121781
  634. H 3.44536135 -2.96051217 1.29497141
  635. H 3.89349399 -3.00190637 -0.42359666
  636. H -4.42672077 2.36122677 -0.43607901
  637. H 4.42314721 2.36399647 0.44249446
  638. H -2.68993918 3.96980711 -0.87231099
  639. H 4.03099594 2.33173759 -1.28723248
  640. H 2.68675708 3.97531755 0.86792715
  641.  
  642. ==============================================================================
  643. internuclear distances
  644. ------------------------------------------------------------------------------
  645. center one | center two | atomic units | angstroms
  646. ------------------------------------------------------------------------------
  647. 2 N | 1 Co | 3.60619 | 1.90831
  648. 3 C | 2 N | 2.64360 | 1.39893
  649. 4 C | 3 C | 2.86446 | 1.51581
  650. 5 C | 4 C | 2.90850 | 1.53911
  651. 6 C | 2 N | 2.59152 | 1.37138
  652. 6 C | 5 C | 2.85826 | 1.51253
  653. 7 C | 3 C | 2.60194 | 1.37689
  654. 8 C | 7 C | 2.67657 | 1.41638
  655. 9 N | 1 Co | 3.46907 | 1.83575
  656. 9 N | 8 C | 2.51301 | 1.32983
  657. 10 C | 9 N | 2.82261 | 1.49366
  658. 11 C | 10 C | 2.91186 | 1.54089
  659. 12 C | 8 C | 2.86653 | 1.51690
  660. 12 C | 11 C | 2.92701 | 1.54891
  661. 13 C | 10 C | 2.88233 | 1.52526
  662. 14 N | 1 Co | 3.46909 | 1.83576
  663. 14 N | 13 C | 2.82261 | 1.49366
  664. 15 C | 14 N | 2.51297 | 1.32981
  665. 16 C | 15 C | 2.86653 | 1.51690
  666. 17 C | 13 C | 2.91188 | 1.54090
  667. 17 C | 16 C | 2.92702 | 1.54891
  668. 18 C | 6 C | 2.63123 | 1.39239
  669. 19 C | 18 C | 2.63122 | 1.39238
  670. 20 N | 1 Co | 3.60623 | 1.90833
  671. 20 N | 19 C | 2.59151 | 1.37137
  672. 21 C | 20 N | 2.64365 | 1.39896
  673. 22 C | 21 C | 2.86445 | 1.51580
  674. 23 C | 19 C | 2.85827 | 1.51253
  675. 23 C | 22 C | 2.90848 | 1.53910
  676. 24 C | 15 C | 2.67664 | 1.41642
  677. 24 C | 21 C | 2.60190 | 1.37687
  678. 25 H | 10 C | 2.09806 | 1.11025
  679. 26 H | 13 C | 2.09806 | 1.11025
  680. 27 H | 18 C | 2.06725 | 1.09394
  681. 28 H | 24 C | 2.06622 | 1.09340
  682. 29 H | 7 C | 2.06622 | 1.09340
  683. 30 H | 17 C | 2.08900 | 1.10545
  684. 31 H | 17 C | 2.08088 | 1.10116
  685. 32 H | 5 C | 2.08568 | 1.10369
  686. 33 H | 16 C | 2.08466 | 1.10316
  687. 34 H | 22 C | 2.08991 | 1.10593
  688. 35 H | 16 C | 2.09438 | 1.10830
  689. 36 H | 23 C | 2.08562 | 1.10366
  690. 37 H | 11 C | 2.08900 | 1.10545
  691. 38 H | 11 C | 2.08088 | 1.10116
  692. 39 H | 12 C | 2.09438 | 1.10830
  693. 40 H | 12 C | 2.08466 | 1.10315
  694. 41 H | 22 C | 2.08384 | 1.10272
  695. 42 H | 4 C | 2.08389 | 1.10275
  696. 43 H | 23 C | 2.09111 | 1.10657
  697. 44 H | 4 C | 2.08984 | 1.10590
  698. 45 H | 5 C | 2.09104 | 1.10653
  699. ------------------------------------------------------------------------------
  700. number of included internuclear distances: 52
  701. ==============================================================================
  702.  
  703.  
  704.  
  705. ==============================================================================
  706. internuclear angles
  707. ------------------------------------------------------------------------------
  708. center 1 | center 2 | center 3 | degrees
  709. ------------------------------------------------------------------------------
  710. 2 N | 1 Co | 9 N | 91.40
  711. 2 N | 1 Co | 14 N | 170.37
  712. 2 N | 1 Co | 20 N | 94.76
  713. 9 N | 1 Co | 14 N | 83.51
  714. 9 N | 1 Co | 20 N | 170.36
  715. 14 N | 1 Co | 20 N | 91.39
  716. 1 Co | 2 N | 3 C | 125.94
  717. 1 Co | 2 N | 6 C | 125.50
  718. 3 C | 2 N | 6 C | 108.55
  719. 2 N | 3 C | 4 C | 111.38
  720. 2 N | 3 C | 7 C | 124.67
  721. 4 C | 3 C | 7 C | 123.95
  722. 3 C | 4 C | 5 C | 103.29
  723. 3 C | 4 C | 42 H | 111.60
  724. 3 C | 4 C | 44 H | 109.92
  725. 5 C | 4 C | 42 H | 113.44
  726. 5 C | 4 C | 44 H | 111.76
  727. 42 H | 4 C | 44 H | 106.87
  728. 4 C | 5 C | 6 C | 103.33
  729. 4 C | 5 C | 32 H | 113.84
  730. 4 C | 5 C | 45 H | 112.25
  731. 6 C | 5 C | 32 H | 111.32
  732. 6 C | 5 C | 45 H | 109.55
  733. 32 H | 5 C | 45 H | 106.58
  734. 2 N | 6 C | 5 C | 112.47
  735. 2 N | 6 C | 18 C | 124.66
  736. 5 C | 6 C | 18 C | 122.84
  737. 3 C | 7 C | 8 C | 122.69
  738. 3 C | 7 C | 29 H | 118.58
  739. 8 C | 7 C | 29 H | 118.73
  740. 7 C | 8 C | 9 N | 122.19
  741. 7 C | 8 C | 12 C | 125.94
  742. 9 N | 8 C | 12 C | 111.86
  743. 1 Co | 9 N | 8 C | 132.49
  744. 1 Co | 9 N | 10 C | 117.04
  745. 8 C | 9 N | 10 C | 110.37
  746. 9 N | 10 C | 11 C | 104.39
  747. 9 N | 10 C | 13 C | 104.30
  748. 9 N | 10 C | 25 H | 107.74
  749. 11 C | 10 C | 13 C | 119.53
  750. 11 C | 10 C | 25 H | 111.22
  751. 13 C | 10 C | 25 H | 108.77
  752. 10 C | 11 C | 12 C | 102.80
  753. 10 C | 11 C | 37 H | 109.89
  754. 10 C | 11 C | 38 H | 112.84
  755. 12 C | 11 C | 37 H | 109.99
  756. 12 C | 11 C | 38 H | 113.19
  757. 37 H | 11 C | 38 H | 108.06
  758. 8 C | 12 C | 11 C | 102.56
  759. 8 C | 12 C | 39 H | 109.52
  760. 8 C | 12 C | 40 H | 112.34
  761. 11 C | 12 C | 39 H | 111.81
  762. 11 C | 12 C | 40 H | 113.73
  763. 39 H | 12 C | 40 H | 106.90
  764. 10 C | 13 C | 14 N | 104.30
  765. 10 C | 13 C | 17 C | 119.53
  766. 10 C | 13 C | 26 H | 108.77
  767. 14 N | 13 C | 17 C | 104.40
  768. 14 N | 13 C | 26 H | 107.74
  769. 17 C | 13 C | 26 H | 111.22
  770. 1 Co | 14 N | 13 C | 117.03
  771. 1 Co | 14 N | 15 C | 132.50
  772. 13 C | 14 N | 15 C | 110.37
  773. 14 N | 15 C | 16 C | 111.87
  774. 14 N | 15 C | 24 C | 122.19
  775. 16 C | 15 C | 24 C | 125.94
  776. 15 C | 16 C | 17 C | 102.56
  777. 15 C | 16 C | 33 H | 112.34
  778. 15 C | 16 C | 35 H | 109.53
  779. 17 C | 16 C | 33 H | 113.72
  780. 17 C | 16 C | 35 H | 111.82
  781. 33 H | 16 C | 35 H | 106.90
  782. 13 C | 17 C | 16 C | 102.80
  783. 13 C | 17 C | 30 H | 109.89
  784. 13 C | 17 C | 31 H | 112.84
  785. 16 C | 17 C | 30 H | 109.99
  786. 16 C | 17 C | 31 H | 113.19
  787. 30 H | 17 C | 31 H | 108.06
  788. 6 C | 18 C | 19 C | 124.89
  789. 6 C | 18 C | 27 H | 117.56
  790. 19 C | 18 C | 27 H | 117.56
  791. 18 C | 19 C | 20 N | 124.66
  792. 18 C | 19 C | 23 C | 122.85
  793. 20 N | 19 C | 23 C | 112.46
  794. 1 Co | 20 N | 19 C | 125.50
  795. 1 Co | 20 N | 21 C | 125.94
  796. 19 C | 20 N | 21 C | 108.55
  797. 20 N | 21 C | 22 C | 111.36
  798. 20 N | 21 C | 24 C | 124.67
  799. 22 C | 21 C | 24 C | 123.96
  800. 21 C | 22 C | 23 C | 103.28
  801. 21 C | 22 C | 34 H | 109.90
  802. 21 C | 22 C | 41 H | 111.62
  803. 23 C | 22 C | 34 H | 111.74
  804. 23 C | 22 C | 41 H | 113.46
  805. 34 H | 22 C | 41 H | 106.87
  806. 19 C | 23 C | 22 C | 103.32
  807. 19 C | 23 C | 36 H | 111.35
  808. 19 C | 23 C | 43 H | 109.53
  809. 22 C | 23 C | 36 H | 113.86
  810. 22 C | 23 C | 43 H | 112.23
  811. 36 H | 23 C | 43 H | 106.59
  812. 15 C | 24 C | 21 C | 122.69
  813. 15 C | 24 C | 28 H | 118.73
  814. 21 C | 24 C | 28 H | 118.58
  815. ------------------------------------------------------------------------------
  816. number of included internuclear angles: 105
  817. ==============================================================================
  818.  
  819.  
  820.  
  821. library name resolved from: .nwchemrc
  822. library file name is: </shared/nwchem-6.1.1/data/libraries/>
  823.  
  824.  
  825.  
  826. Summary of "ao basis" -> "" (cartesian)
  827. ------------------------------------------------------------------------------
  828. Tag Description Shells Functions and Types
  829. ---------------- ------------------------------ ------ ---------------------
  830. * 6-31g* on all atoms
  831.  
  832.  
  833. perdew86 is a nonlocal functional; adding perdew81 local functional.
  834.  
  835. NWChem DFT Module
  836. -----------------
  837.  
  838.  
  839. Basis "ao basis" -> "ao basis" (cartesian)
  840. -----
  841. Co (Cobalt)
  842. -----------
  843. Exponent Coefficients
  844. -------------- ---------------------------------------------------------
  845. 1 S 6.61489900E+04 0.001760
  846. 1 S 9.93307700E+03 0.013482
  847. 1 S 2.26281600E+03 0.066493
  848. 1 S 6.37915400E+02 0.230794
  849. 1 S 2.04412200E+02 0.479292
  850. 1 S 6.98253800E+01 0.351410
  851.  
  852. 2 S 1.37884100E+03 0.002376
  853. 2 S 3.28269400E+02 0.031675
  854. 2 S 1.06094600E+02 0.126289
  855. 2 S 3.98327500E+01 -0.025846
  856. 2 S 1.61862200E+01 -0.618349
  857. 2 S 6.66778800E+00 -0.456701
  858.  
  859. 3 P 1.37884100E+03 0.003971
  860. 3 P 3.28269400E+02 0.031082
  861. 3 P 1.06094600E+02 0.135744
  862. 3 P 3.98327500E+01 0.347683
  863. 3 P 1.61862200E+01 0.462634
  864. 3 P 6.66778800E+00 0.205163
  865.  
  866. 4 S 5.45235500E+01 -0.003993
  867. 4 S 1.82978300E+01 0.074097
  868. 4 S 7.86734800E+00 0.254200
  869. 4 S 3.34053400E+00 -0.292166
  870. 4 S 1.39375600E+00 -0.731870
  871. 4 S 5.51326000E-01 -0.204078
  872.  
  873. 5 P 5.45235500E+01 -0.007291
  874. 5 P 1.82978300E+01 -0.029260
  875. 5 P 7.86734800E+00 0.065642
  876. 5 P 3.34053400E+00 0.400065
  877. 5 P 1.39375600E+00 0.495024
  878. 5 P 5.51326000E-01 0.175824
  879.  
  880. 6 S 2.15194700E+00 0.053798
  881. 6 S 8.11063000E-01 0.275997
  882. 6 S 1.21017000E-01 -1.129692
  883.  
  884. 7 P 2.15194700E+00 -0.216550
  885. 7 P 8.11063000E-01 0.124049
  886. 7 P 1.21017000E-01 0.972406
  887.  
  888. 8 S 4.30370000E-02 1.000000
  889.  
  890. 9 P 4.30370000E-02 1.000000
  891.  
  892. 10 D 2.55930600E+01 0.090047
  893. 10 D 6.80099000E+00 0.393170
  894. 10 D 2.05164700E+00 0.697684
  895.  
  896. 11 D 5.55671000E-01 1.000000
  897.  
  898. 12 F 8.00000000E-01 1.000000
  899.  
  900. N (Nitrogen)
  901. ------------
  902. Exponent Coefficients
  903. -------------- ---------------------------------------------------------
  904. 1 S 4.17351100E+03 0.001835
  905. 1 S 6.27457900E+02 0.013995
  906. 1 S 1.42902100E+02 0.068587
  907. 1 S 4.02343300E+01 0.232241
  908. 1 S 1.28202100E+01 0.469070
  909. 1 S 4.39043700E+00 0.360455
  910.  
  911. 2 S 1.16263580E+01 -0.114961
  912. 2 S 2.71628000E+00 -0.169118
  913. 2 S 7.72218000E-01 1.145852
  914.  
  915. 3 P 1.16263580E+01 0.067580
  916. 3 P 2.71628000E+00 0.323907
  917. 3 P 7.72218000E-01 0.740895
  918.  
  919. 4 S 2.12031300E-01 1.000000
  920.  
  921. 5 P 2.12031300E-01 1.000000
  922.  
  923. 6 D 8.00000000E-01 1.000000
  924.  
  925. C (Carbon)
  926. ----------
  927. Exponent Coefficients
  928. -------------- ---------------------------------------------------------
  929. 1 S 3.04752490E+03 0.001835
  930. 1 S 4.57369510E+02 0.014037
  931. 1 S 1.03948690E+02 0.068843
  932. 1 S 2.92101550E+01 0.232184
  933. 1 S 9.28666300E+00 0.467941
  934. 1 S 3.16392700E+00 0.362312
  935.  
  936. 2 S 7.86827240E+00 -0.119332
  937. 2 S 1.88128850E+00 -0.160854
  938. 2 S 5.44249300E-01 1.143456
  939.  
  940. 3 P 7.86827240E+00 0.068999
  941. 3 P 1.88128850E+00 0.316424
  942. 3 P 5.44249300E-01 0.744308
  943.  
  944. 4 S 1.68714400E-01 1.000000
  945.  
  946. 5 P 1.68714400E-01 1.000000
  947.  
  948. 6 D 8.00000000E-01 1.000000
  949.  
  950. H (Hydrogen)
  951. ------------
  952. Exponent Coefficients
  953. -------------- ---------------------------------------------------------
  954. 1 S 1.87311370E+01 0.033495
  955. 1 S 2.82539370E+00 0.234727
  956. 1 S 6.40121700E-01 0.813757
  957.  
  958. 2 S 1.61277800E-01 1.000000
  959.  
  960.  
  961.  
  962. Summary of "ao basis" -> "ao basis" (cartesian)
  963. ------------------------------------------------------------------------------
  964. Tag Description Shells Functions and Types
  965. ---------------- ------------------------------ ------ ---------------------
  966. Co 6-31g* 12 39 5s4p2d1f
  967. N 6-31g* 6 15 3s2p1d
  968. C 6-31g* 6 15 3s2p1d
  969. H 6-31g* 2 2 2s
  970.  
  971.  
  972. Caching 1-el integrals
  973.  
  974. General Information
  975. -------------------
  976. SCF calculation type: DFT
  977. Wavefunction type: spin polarized.
  978. No. of atoms : 45
  979. No. of electrons : 189
  980. Alpha electrons : 95
  981. Beta electrons : 94
  982. Charge : 1
  983. Spin multiplicity: 2
  984. Use of symmetry is: off; symmetry adaption is: off
  985. Maximum number of iterations: 600
  986. This is a Direct SCF calculation.
  987. AO basis - number of functions: 426
  988. number of shells: 192
  989. Convergence on energy requested: 1.00D-06
  990. Convergence on density requested: 1.00D-05
  991. Convergence on gradient requested: 5.00D-04
  992.  
  993. XC Information
  994. --------------
  995. Becke 1988 Exchange Functional 1.000
  996. Perdew 1981 Correlation Functional 1.000 local
  997. Perdew 1986 Correlation Functional 1.000 non-local
  998.  
  999. Grid Information
  1000. ----------------
  1001. Grid used for XC integration: xfine
  1002. Radial quadrature: Mura-Knowles
  1003. Angular quadrature: Lebedev.
  1004. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  1005. --- ---------- --------- --------- ---------
  1006. Co 1.35 160 12.0 1454
  1007. N 0.65 100 14.0 1454
  1008. C 0.70 100 15.0 1454
  1009. H 0.35 100 15.0 1202
  1010. Grid pruning is: on
  1011. Number of quadrature shells: 4560
  1012. Spatial weights used: Erf1
  1013.  
  1014. Convergence Information
  1015. -----------------------
  1016. Convergence aids based upon iterative change in
  1017. total energy or number of iterations.
  1018. Levelshifting, if invoked, occurs when the
  1019. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  1020. DIIS, if invoked, will attempt to extrapolate
  1021. using up to (NFOCK): 10 stored Fock matrices.
  1022.  
  1023. Damping( 0%) Levelshifting(0.5) DIIS
  1024. --------------- ------------------- ---------------
  1025. dE on: start ASAP start
  1026. dE off: 2 iters 600 iters 600 iters
  1027.  
  1028.  
  1029. Screening Tolerance Information
  1030. -------------------------------
  1031. Density screening/tol_rho: 1.00D-10
  1032. AO Gaussian exp screening on grid/accAOfunc: 14
  1033. CD Gaussian exp screening on grid/accCDfunc: 20
  1034. XC Gaussian exp screening on grid/accXCfunc: 20
  1035. Schwarz screening/accCoul: 1.00D-08
  1036.  
  1037.  
  1038. Loading old vectors from job with title :
  1039.  
  1040.  
  1041.  
  1042. Time after variat. SCF: 31.4
  1043. Time prior to 1st pass: 31.8
  1044. 12:Segmentation Violation error, status=: 11
  1045. (rank:12 hostname:node033 pid:2797):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
  1046. [mgx@cmbcluster nwchem]$
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