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mmmskumara
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  1. *********************************************************************************************************
  2. ** **
  3. ** .?888888888+. **
  4. ** =88888888888888~. **
  5. ** .78888888888888887 **
  6. ** :888888O+. .. .+ZO **
  7. ** ,88888? $,8.8=. **
  8. ** .8888I=,8:$Z.,+7ZI=. 88888 8888: **
  9. ** =888~$~7=:888888888888Z 88888 8888: **
  10. ** I88Z~=~78888888888888888? 88888 8888: **
  11. ** 788:7?:8888888: . I8888888 888888 8888: **
  12. ** =88,$.88888I 888888 ,8888: 88888 88888 888888888I 8888: 888888 **
  13. ** .88+.88888$ 88888: ,8888: 88888 88888 $888888888888 8888: 888888 **
  14. ** I8Z 88888 88888 ,8888: 88888 88888 .888888 8888 8888: 888888 **
  15. ** .8Z 88888 88888 ,8888: 88888 88888 $88888 8888:88888 **
  16. ** 8I 88888 .=88. .88888 ,8888: 88888 88888 88888 8888888888 **
  17. ** :8 88888 888888$8888$ ,8888: 88888 88888 8888O 88888888888 **
  18. ** ,7 +88888. 8888888888. ,8888: 88888 88888 888888 88888O888888 **
  19. ** $888888:. .8888888 88888....888888 88888 888888 8888 8888: 888888 **
  20. ** I8888888888888888888~ 888888888888888 88888 O888888888888O 8888: 888888 **
  21. ** O88888888888888888= 88888888888888 88888 88888888888$ 8888: 888888 **
  22. ** .~888888Z O8 .8888I 88888 88888 8888888 8888: 888888 **
  23. ** **
  24. ** **
  25. ** Copyright (c) 2011 **
  26. ** Regents of the University of Florida **
  27. ** All Rights Reserved. **
  28. ** **
  29. ** This software provided pursuant to a license agreement containing **
  30. ** restrictions on its disclosure, duplication, and use. This software **
  31. ** contains confidential and proprietary information, and may not be **
  32. ** extracted or distributed, in whole or in part, for any purpose **
  33. ** whatsoever, without the express written permission of the authors. **
  34. ** This notice, and the associated author list, must be attached to **
  35. ** all copies, or extracts, of this software. Any additional **
  36. ** restrictions set forth in the license agreement also apply to this **
  37. ** software. **
  38. *********************************************************************************************************
  39.  
  40. Cite this work as:
  41. Manathunga, M.; Miao, Y.; Mu, D.; He, X.; Ayers,K; Brothers, E.; Götz, A.; Merz,K. M. QUICK
  42. University of Florida, Gainesville, FL, 2019 and Michigan State University, East Lansing, MI, 2019
  43.  
  44. If you have any comments or queries, please send us an email for technical support:
  45. quick.merzlab@gmail.com
  46.  
  47. TASK STARTS ON: Wed Sep 18 11:04:13 2019
  48. INPUT FILE : gly12_b3lyp_grad.in
  49. OUTPUT FILE: gly12_b3lyp_grad.out
  50. DATE FILE : gly12_b3lyp_grad.dat
  51. BASIS SET PATH: /mnt/home/manathun/bin/quick_v100/basis
  52.  
  53. |------------ CUDA INFORMATION ---------------
  54. | CUDA version of Quick in use
  55. | Implemented by
  56. | Yipu Miao (Florida)
  57. | CAUTION: CUDA Quick is currently experimental
  58. | and you may at risk to use it. Be sure
  59. | to check result carelly. Advise or
  60. | bug report are welcome.
  61. |---------------------------------------------
  62.  
  63. |------------ GPU INFORMATION ---------------
  64. | CUDA ENABLED DEVICE : 1
  65. | CUDA DEVICE IN USE : 0
  66. | CUDA DEVICE NAME : Tesla V100-SXM2-32GB
  67. | CUDA DEVICE PM : 80
  68. | CUDA DEVICE CORE FREQ(GHZ) : 1.53
  69. | CUDA DEVICE MEMORY SIZE (MB): 32480
  70. | SUPPORTING CUDA VERSION : 7.0
  71. |--------------------------------------------
  72.  
  73. @ Read Job And Atom
  74.  
  75. -------------------------------------
  76. KEYWORD= HF BASIS=CC-PVDZ CUTOFF=1.0E-9 DENSERMS=1.0E-8 NCYC=3 ENERGY
  77. -------------------------------------
  78. ============== JOB CARD =============
  79. | METHOD = HATREE FOCK
  80. | DIRECT SCF
  81. | SAD INITAL GUESS
  82. | USE DIIS SCF
  83. | PRINT ENERGY EVERY CYCLE
  84. | MAX SCF CYCLES = 200
  85. | MAX DIIS CYCLES = 10
  86. | DELTA DENSITY START CYCLE = 3
  87. | COMPUATIONAL CUTOFF:
  88. | TWO-e INTEGRAL = 0.100E-08
  89. | BASIS SET PRIME = 0.100E-19
  90. | MATRIX ELEMENTS = 0.100E-09
  91. | BASIS FUNCTION = 0.100E-09
  92. | DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-07
  93. | BASIS SET = CC-PVDZ
  94. | BASIS FILE = /mnt/home/manathun/bin/quick_v100/basis/CC-PVDZ
  95.  
  96. @ Finish reading job
  97.  
  98.  
  99. @ Begin SAD initial guess
  100.  
  101. For Atom Kind = 1
  102. ELEMENT = O
  103. BASIS FUNCTIONS = 15
  104.  
  105. @ Begin Energy Calculation
  106.  
  107.  
  108. SCF CYCLE = 1 TIME = 0.16
  109. RMS CHANGE = 0.110171E+00 MAX CHANGE= 0.803130E+00
  110.  
  111. SCF CYCLE = 2 TIME = 0.16
  112. RMS CHANGE = 0.599917E-01 MAX CHANGE= 0.385717E+00
  113.  
  114. SCF CYCLE = 3 TIME = 0.16
  115. DIIS CYCLE = 1 MAX ERROR = 0.265525E-01
  116. RMS CHANGE = 0.456939E-02 MAX CHANGE= 0.300281E-01
  117.  
  118. SCF CYCLE = 4 TIME = 0.16
  119. DIIS CYCLE = 2 MAX ERROR = 0.143402E-01
  120. RMS CHANGE = 0.168649E-02 MAX CHANGE= 0.152164E-01
  121.  
  122. SCF CYCLE = 5 TIME = 0.16
  123. DIIS CYCLE = 3 MAX ERROR = 0.367157E-02
  124. RMS CHANGE = 0.110260E-02 MAX CHANGE= 0.105592E-01
  125.  
  126. SCF CYCLE = 6 TIME = 0.16
  127. DIIS CYCLE = 4 MAX ERROR = 0.155135E-02
  128. RMS CHANGE = 0.713159E-03 MAX CHANGE= 0.686621E-02
  129.  
  130. SCF CYCLE = 7 TIME = 0.16
  131. DIIS CYCLE = 5 MAX ERROR = 0.465365E-04
  132. RMS CHANGE = 0.188086E-04 MAX CHANGE= 0.194609E-03
  133.  
  134. SCF CYCLE = 8 TIME = 0.16
  135. DIIS CYCLE = 6 MAX ERROR = 0.600081E-05
  136. RMS CHANGE = 0.672493E-05 MAX CHANGE= 0.678328E-04
  137. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  138.  
  139. SCF CYCLE = 9 TIME = 0.16
  140. RMS CHANGE = 0.124282E-05 MAX CHANGE= 0.120310E-04
  141.  
  142. SCF CYCLE = 10 TIME = 0.16
  143. DIIS CYCLE = 1 MAX ERROR = 0.231767E-05
  144. RMS CHANGE = 0.540930E-06 MAX CHANGE= 0.535257E-05
  145.  
  146. SCF CYCLE = 11 TIME = 0.16
  147. DIIS CYCLE = 2 MAX ERROR = 0.718838E-06
  148. RMS CHANGE = 0.203000E-06 MAX CHANGE= 0.198346E-05
  149. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  150.  
  151. SCF CYCLE = 12 TIME = 0.16
  152. RMS CHANGE = 0.181347E-06 MAX CHANGE= 0.175370E-05
  153.  
  154. SCF CYCLE = 13 TIME = 0.16
  155. DIIS CYCLE = 1 MAX ERROR = 0.274839E-06
  156. RMS CHANGE = 0.754931E-07 MAX CHANGE= 0.724787E-06
  157. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  158.  
  159. SCF CYCLE = 14 TIME = 0.16
  160. RMS CHANGE = 0.442339E-07 MAX CHANGE= 0.423697E-06
  161.  
  162. SCF CYCLE = 15 TIME = 0.16
  163. DIIS CYCLE = 1 MAX ERROR = 0.674767E-07
  164. RMS CHANGE = 0.178389E-07 MAX CHANGE= 0.168019E-06
  165. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  166.  
  167. SCF CYCLE = 16 TIME = 0.16
  168. RMS CHANGE = 0.106569E-07 MAX CHANGE= 0.101695E-06
  169.  
  170. SCF CYCLE = 17 TIME = 0.16
  171. DIIS CYCLE = 1 MAX ERROR = 0.169528E-07
  172. RMS CHANGE = 0.424205E-08 MAX CHANGE= 0.393459E-07
  173. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  174.  
  175. SCF CYCLE = 18 TIME = 0.16
  176. RMS CHANGE = 0.255949E-08 MAX CHANGE= 0.243784E-07
  177. CONVERGED!!!!!
  178. ELECTRONIC ENERGY = 0.000000000
  179. CORE_CORE REPULSION = 0.000000000
  180. TOTAL ENERGY = 0.000000000
  181.  
  182. @ End Energy calculation
  183.  
  184. For Atom Kind = 2
  185. ELEMENT = C
  186. BASIS FUNCTIONS = 15
  187.  
  188. @ Begin Energy Calculation
  189.  
  190.  
  191. SCF CYCLE = 1 TIME = 0.16
  192. RMS CHANGE = 0.110539E+00 MAX CHANGE= 0.871452E+00
  193.  
  194. SCF CYCLE = 2 TIME = 0.16
  195. RMS CHANGE = 0.607919E-01 MAX CHANGE= 0.449220E+00
  196.  
  197. SCF CYCLE = 3 TIME = 0.16
  198. DIIS CYCLE = 1 MAX ERROR = 0.458960E-01
  199. RMS CHANGE = 0.946564E-02 MAX CHANGE= 0.685991E-01
  200.  
  201. SCF CYCLE = 4 TIME = 0.16
  202. DIIS CYCLE = 2 MAX ERROR = 0.919926E-02
  203. RMS CHANGE = 0.257586E-02 MAX CHANGE= 0.292029E-01
  204.  
  205. SCF CYCLE = 5 TIME = 0.16
  206. DIIS CYCLE = 3 MAX ERROR = 0.424546E-02
  207. RMS CHANGE = 0.208960E-02 MAX CHANGE= 0.241467E-01
  208.  
  209. SCF CYCLE = 6 TIME = 0.16
  210. DIIS CYCLE = 4 MAX ERROR = 0.556102E-03
  211. RMS CHANGE = 0.324735E-03 MAX CHANGE= 0.383424E-02
  212.  
  213. SCF CYCLE = 7 TIME = 0.16
  214. DIIS CYCLE = 5 MAX ERROR = 0.185335E-04
  215. RMS CHANGE = 0.117565E-04 MAX CHANGE= 0.143306E-03
  216.  
  217. SCF CYCLE = 8 TIME = 0.16
  218. DIIS CYCLE = 6 MAX ERROR = 0.156619E-05
  219. RMS CHANGE = 0.139773E-05 MAX CHANGE= 0.155348E-04
  220. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  221.  
  222. SCF CYCLE = 9 TIME = 0.16
  223. RMS CHANGE = 0.196345E-06 MAX CHANGE= 0.213462E-05
  224.  
  225. SCF CYCLE = 10 TIME = 0.16
  226. DIIS CYCLE = 1 MAX ERROR = 0.189757E-06
  227. RMS CHANGE = 0.593711E-07 MAX CHANGE= 0.645170E-06
  228. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  229.  
  230. SCF CYCLE = 11 TIME = 0.16
  231. RMS CHANGE = 0.347122E-07 MAX CHANGE= 0.392222E-06
  232.  
  233. SCF CYCLE = 12 TIME = 0.16
  234. DIIS CYCLE = 1 MAX ERROR = 0.413382E-07
  235. RMS CHANGE = 0.101636E-07 MAX CHANGE= 0.119430E-06
  236. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  237.  
  238. SCF CYCLE = 13 TIME = 0.16
  239. RMS CHANGE = 0.636422E-08 MAX CHANGE= 0.726612E-07
  240. CONVERGED!!!!!
  241. ELECTRONIC ENERGY = 0.000000000
  242. CORE_CORE REPULSION = 0.000000000
  243. TOTAL ENERGY = 0.000000000
  244.  
  245. @ End Energy calculation
  246.  
  247. For Atom Kind = 3
  248. ELEMENT = N
  249. BASIS FUNCTIONS = 15
  250.  
  251. @ Begin Energy Calculation
  252.  
  253.  
  254. SCF CYCLE = 1 TIME = 0.16
  255. RMS CHANGE = 0.112025E+00 MAX CHANGE= 0.872929E+00
  256.  
  257. SCF CYCLE = 2 TIME = 0.16
  258. RMS CHANGE = 0.668443E-01 MAX CHANGE= 0.408262E+00
  259.  
  260. SCF CYCLE = 3 TIME = 0.16
  261. DIIS CYCLE = 1 MAX ERROR = 0.243932E-01
  262. RMS CHANGE = 0.470069E-02 MAX CHANGE= 0.268601E-01
  263.  
  264. SCF CYCLE = 4 TIME = 0.16
  265. DIIS CYCLE = 2 MAX ERROR = 0.802922E-02
  266. RMS CHANGE = 0.165474E-02 MAX CHANGE= 0.192507E-01
  267.  
  268. SCF CYCLE = 5 TIME = 0.16
  269. DIIS CYCLE = 3 MAX ERROR = 0.228493E-02
  270. RMS CHANGE = 0.820131E-03 MAX CHANGE= 0.973594E-02
  271.  
  272. SCF CYCLE = 6 TIME = 0.16
  273. DIIS CYCLE = 4 MAX ERROR = 0.666450E-03
  274. RMS CHANGE = 0.243820E-03 MAX CHANGE= 0.287733E-02
  275.  
  276. SCF CYCLE = 7 TIME = 0.16
  277. DIIS CYCLE = 5 MAX ERROR = 0.656160E-05
  278. RMS CHANGE = 0.506354E-05 MAX CHANGE= 0.594450E-04
  279. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  280.  
  281. SCF CYCLE = 8 TIME = 0.16
  282. RMS CHANGE = 0.603133E-06 MAX CHANGE= 0.713257E-05
  283.  
  284. SCF CYCLE = 9 TIME = 0.16
  285. DIIS CYCLE = 1 MAX ERROR = 0.538084E-06
  286. RMS CHANGE = 0.157489E-06 MAX CHANGE= 0.191130E-05
  287. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  288.  
  289. SCF CYCLE = 10 TIME = 0.16
  290. RMS CHANGE = 0.871644E-07 MAX CHANGE= 0.102051E-05
  291.  
  292. SCF CYCLE = 11 TIME = 0.16
  293. DIIS CYCLE = 1 MAX ERROR = 0.879021E-07
  294. RMS CHANGE = 0.227886E-07 MAX CHANGE= 0.275517E-06
  295. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  296.  
  297. SCF CYCLE = 12 TIME = 0.16
  298. RMS CHANGE = 0.125475E-07 MAX CHANGE= 0.146832E-06
  299.  
  300. SCF CYCLE = 13 TIME = 0.16
  301. DIIS CYCLE = 1 MAX ERROR = 0.132926E-07
  302. RMS CHANGE = 0.328022E-08 MAX CHANGE= 0.396518E-07
  303. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  304.  
  305. SCF CYCLE = 14 TIME = 0.16
  306. RMS CHANGE = 0.180457E-08 MAX CHANGE= 0.211196E-07
  307. CONVERGED!!!!!
  308. ELECTRONIC ENERGY = 0.000000000
  309. CORE_CORE REPULSION = 0.000000000
  310. TOTAL ENERGY = 0.000000000
  311.  
  312. @ End Energy calculation
  313.  
  314. For Atom Kind = 4
  315. ELEMENT = H
  316. BASIS FUNCTIONS = 5
  317.  
  318. @ Begin Energy Calculation
  319.  
  320.  
  321. SCF CYCLE = 1 TIME = 0.00
  322. RMS CHANGE = 0.114405E+00 MAX CHANGE= 0.285522E+00
  323.  
  324. SCF CYCLE = 2 TIME = 0.00
  325. RMS CHANGE = 0.277097E-01 MAX CHANGE= 0.104675E+00
  326.  
  327. SCF CYCLE = 3 TIME = 0.00
  328. DIIS CYCLE = 1 MAX ERROR = 0.201387E-01
  329. RMS CHANGE = 0.100224E-01 MAX CHANGE= 0.358651E-01
  330.  
  331. SCF CYCLE = 4 TIME = 0.00
  332. DIIS CYCLE = 2 MAX ERROR = 0.734371E-02
  333. RMS CHANGE = 0.575793E-02 MAX CHANGE= 0.213025E-01
  334. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  335.  
  336. SCF CYCLE = 5 TIME = 0.00
  337. RMS CHANGE = 0.549865E-10 MAX CHANGE= 0.205614E-09
  338. CONVERGED!!!!!
  339. ELECTRONIC ENERGY = 0.000000000
  340. CORE_CORE REPULSION = 0.000000000
  341. TOTAL ENERGY = 0.000000000
  342.  
  343. @ End Energy calculation
  344.  
  345.  
  346. @ Finish SAD initial guess
  347.  
  348.  
  349. @ Begin to Read Mol Info
  350.  
  351.  
  352. =========== Molecule Input ==========
  353. | TOTAL MOLECULAR CHARGE = 0 MULTIPLICITY = 1
  354. | TOTOAL ATOM NUMBER = 87 NUMBER OF ATOM TYPES = 4
  355. | NUMBER OF HYDROGEN ATOM = 38 NUMBER OF NON-HYDROGEN ATOM = 49
  356. | NUMBER OF ELECTRONS = 370
  357.  
  358. -- INPUT GEOMETRY -- :
  359. O -21.4842 -0.3959 -0.0207
  360. O -20.2759 1.4976 -0.0261
  361. C -20.3305 0.2868 -0.0213
  362. C -19.1460 -0.6252 -0.0153
  363. N -17.9409 0.1705 -0.0163
  364. C -16.7265 -0.4017 -0.0116
  365. O -16.5729 -1.6236 -0.0063
  366. C -15.5451 0.5404 -0.0132
  367. N -14.3337 -0.2431 -0.0078
  368. C -13.1238 0.3313 -0.0079
  369. O -12.9701 1.5550 -0.0126
  370. C -11.9392 -0.6077 -0.0019
  371. N -10.7305 0.1805 -0.0030
  372. C -9.5177 -0.3863 0.0014
  373. O -9.3545 -1.6089 0.0067
  374. C -8.3390 0.5607 -0.0004
  375. N -7.1254 -0.2201 0.0047
  376. C -5.9158 0.3531 0.0042
  377. O -5.7585 1.5766 -0.0006
  378. C -4.7322 -0.5878 0.0098
  379. N -3.5227 0.1995 0.0082
  380. C -2.3100 -0.3667 0.0121
  381. O -2.1453 -1.5893 0.0173
  382. C -1.1318 0.5812 0.0097
  383. N 0.0823 -0.1990 0.0141
  384. C 1.2917 0.3740 0.0130
  385. O 1.4495 1.5976 0.0082
  386. C 2.4752 -0.5671 0.0179
  387. N 3.6849 0.2197 0.0155
  388. C 4.8976 -0.3468 0.0187
  389. O 5.0618 -1.5695 0.0240
  390. C 6.0758 0.6009 0.0154
  391. N 7.2901 -0.1788 0.0189
  392. C 8.4994 0.3952 0.0170
  393. O 8.6554 1.6190 0.0125
  394. C 9.6832 -0.5453 0.0208
  395. N 10.8931 0.2406 0.0176
  396. C 12.1057 -0.3279 0.0204
  397. C 13.2843 0.6187 0.0159
  398. O 12.2661 -1.5509 0.0262
  399. N 14.4994 -0.1583 0.0188
  400. C 15.7084 0.4206 0.0177
  401. C 16.8938 -0.5166 0.0173
  402. O 15.8547 1.6457 0.0159
  403. N 18.1044 0.2643 0.0255
  404. C 19.3186 -0.3139 0.0279
  405. C 20.5054 0.6210 0.1045
  406. O 19.4592 -1.5376 0.0113
  407. N 21.6712 -0.0332 -0.4297
  408. H 22.5487 0.4009 -0.2688
  409. H 3.5586 1.2082 0.0112
  410. H -0.0387 -1.1882 0.0179
  411. H -18.0508 1.1597 -0.0206
  412. H -19.1933 -1.2730 -0.8812
  413. H -19.1966 -1.2659 0.8557
  414. H -15.5884 1.1870 0.8554
  415. H -15.5852 1.1799 -0.8873
  416. H -14.4536 -1.2323 -0.0040
  417. H -11.9775 -1.2544 -0.8705
  418. H -11.9806 -1.2471 0.8720
  419. H -10.8565 1.1690 -0.0073
  420. H -8.3843 1.2068 0.8683
  421. H -8.3814 1.1999 -0.8744
  422. H -7.2463 -1.2092 0.0085
  423. H -4.7714 -1.2344 -0.8588
  424. H -4.7739 -1.2270 0.8838
  425. H -3.6493 1.1879 0.0039
  426. H -1.1770 1.2272 0.8784
  427. H -1.1750 1.2204 -0.8642
  428. H -22.2701 0.1464 -0.0244
  429. H 2.4352 -1.2138 -0.8507
  430. H 2.4338 -1.2063 0.8919
  431. H 6.0310 1.2469 0.8842
  432. H 6.0317 1.2402 -0.8583
  433. H 7.1699 -1.1680 0.0225
  434. H 9.6422 -1.1920 -0.8477
  435. H 9.6422 -1.1849 0.8946
  436. H 13.2391 1.2655 0.8843
  437. H 13.2385 1.2582 -0.8578
  438. H 14.3840 -1.1477 0.0204
  439. H 10.7686 1.2292 0.0128
  440. H 16.8540 -1.1565 -0.8568
  441. H 16.8478 -1.1659 0.8841
  442. H 17.9888 1.2523 0.0068
  443. H 20.6058 0.9088 1.1534
  444. H 20.2884 1.5260 -0.4506
  445. H 21.6647 -1.0259 -0.3704
  446.  
  447. ============== BASIS INFOS ==============
  448. | BASIS FUNCTIONS = 925
  449. | NSHELL = 408 NPRIM = 1268
  450. | JSHELL = 408 JBASIS = 1268
  451.  
  452.  
  453. @ End Reading Mol Info
  454.  
  455.  
  456. @ Begin Energy Calculation
  457.  
  458. SCF ENERGY
  459. ------------------------------------------------------------------------------------------------------------------------
  460. NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
  461. ------------------------------------------------------------------------------------------------------------------------
  462. 1 -2574.735877712 ------ 4.397 1 1.87 2.52 1.24 0.2507E+01 0.1012E-01 0.5569E+00
  463. 2 -2556.151531041 -.185843E+02 8.557 2 1.64 6.91 1.24 0.2801E+00 0.4073E-02 0.2403E+00
  464. 3 -2557.172128584 0.102060E+01 8.158 3 1.66 6.49 1.24 0.2152E+00 0.1804E-02 0.1253E+00
  465. 4 -2557.994684842 0.822556E+00 7.776 4 1.68 6.09 1.24 0.3139E-01 0.4544E-03 0.3246E-01
  466. 5 -2558.032233200 0.375484E-01 7.302 5 1.69 5.60 1.24 0.1237E-01 0.9470E-04 0.1077E-01
  467. 6 -2558.034288838 0.205564E-02 6.653 6 1.71 4.93 1.24 0.6158E-02 0.4535E-04 0.5635E-02
  468. 7 -2558.034697849 0.409011E-03 6.408 7 1.73 4.67 1.24 0.1653E-02 0.1962E-04 0.1496E-02
  469. 8 -2558.034758123 0.602744E-04 6.060 8 1.75 4.31 1.24 0.5053E-03 0.7184E-05 0.5272E-03
  470. 9 -2558.034766419 0.829626E-05 5.745 9 1.77 3.97 1.25 0.2697E-03 0.3451E-05 0.3073E-03
  471. 10 -2558.034768117 0.169725E-05 5.472 10 1.79 3.68 1.24 0.1324E-03 0.1679E-05 0.1632E-03
  472. 11 -2558.034768441 0.324719E-06 5.779 1 2.35 3.42 1.24 0.5884E-04 0.9062E-06 0.9320E-04
  473. --------------- 2E-INT CUTOFF CHANGE TO 0.1000E-09 -------------
  474. 12 -2558.034768518 0.766395E-07 6.271 2 2.35 3.91 1.24 0.1677E-04 0.2466E-06 0.2699E-04
  475. 13 -2558.034768533 0.147948E-07 5.874 3 2.35 3.52 1.24 0.4575E-05 0.5554E-07 0.6214E-05
  476. --------------- 2E-INT CUTOFF CHANGE TO 0.1000E-10 -------------
  477. 14 -2558.034768532 -.929504E-09 6.190 4 2.35 3.83 1.24 0.1760E-05 0.1696E-07 0.2020E-05
  478. 15 -2558.034768532 -.261025E-09 5.834 5 2.35 3.48 1.24 0.8508E-06 0.7483E-08 0.9990E-06
  479. ------------------------------------------------------------------------------------------------------------------------
  480. REACH CONVERGENCE AFTER 15 CYLCES
  481. MAX ERROR = 0.850842E-06 RMS CHANGE = 0.748342E-08 MAX CHANGE = 0.998952E-06
  482. -----------------------------------------------
  483. ELECTRONIC ENERGY = -7425.254228113
  484. CORE_CORE REPULSION = 4867.219459581
  485. TOTAL ENERGY = -2558.034768532
  486.  
  487. @ End Energy calculation
  488.  
  489.  
  490. @ Output Timing Infomration
  491.  
  492. ------------- TIMING ---------------
  493. INITIAL GUESS TIME = 11.585454000( 9.56%)
  494. TOTAL SCF TIME = 105.604064000( 87.14%)
  495. TOTAL OP TIME = 76.450889000( 63.08%)
  496. TOTAL 1e TIME = 9.128659000( 7.53%)
  497. TOTAL 2e TIME = 67.170501000( 55.43%)
  498. TOTAL ENERGY TIME = 0.096612000( 0.08%)
  499. TOTAL DII TIME = 29.042885000( 23.97%)
  500. TOTAL DIAG TIME = 18.631373000( 15.37%)
  501. TOTAL TIME = 121.188476000
  502. ------------------------------------
  503. Job cpu time: 0 days 0 hours 2 minutes 1.2 seconds.
  504.  
  505. @ Finish Output Timing Infomration
  506.  
  507. Normal Terminatation. Task Finished on: Wed Sep 18 11:06:17 2019
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