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  1. **************************************************************************
  2. ** QUICK **
  3. ** **
  4. ** Copyright (c) 2011 **
  5. ** Regents of the University of Florida **
  6. ** All Rights Reserved. **
  7. ** **
  8. ** This software provided pursuant to a license agreement containing **
  9. ** restrictions on its disclosure, duplication, and use. This software **
  10. ** contains confidential and proprietary information, and may not be **
  11. ** extracted or distributed, in whole or in part, for any purpose **
  12. ** whatsoever, without the express written permission of the authors. **
  13. ** This notice, and the associated author list, must be attached to **
  14. ** all copies, or extracts, of this software. Any additional **
  15. ** restrictions set forth in the license agreement also apply to this **
  16. ** software. **
  17. **************************************************************************
  18.  
  19. Cite this work as:
  20. Miao, Y.: He, X.: Ayers,K: Brothers, E.: Merz,K. M. QUICK;
  21. University of Florida, Gainesville, FL, 2010
  22.  
  23. If you have any comment or queries, please send email for technic support:
  24. quick@qtp.ufl.edu
  25.  
  26. TASK STARTS ON: Wed Feb 20 14:27:05 2019
  27. INPUT FILE : gly12_v100.in
  28. OUTPUT FILE: gly12_v100.out
  29. DATE FILE : gly12_v100.dat
  30. BASIS SET PATH: /mnt/home/manathun/bin/quick_v100/basis
  31.  
  32. |------------ CUDA INFORMATION ---------------
  33. | CUDA version of Quick in use
  34. | Implemented by
  35. | Yipu Miao (Florida)
  36. | CAUTION: CUDA Quick is currently experimental
  37. | and you may at risk to use it. Be sure
  38. | to check result carelly. Advise or
  39. | bug report are welcome.
  40. |---------------------------------------------
  41.  
  42. |------------ GPU INFORMATION ---------------
  43. | CUDA ENABLED DEVICE : 1
  44. | CUDA DEVICE IN USE : 0
  45. | CUDA DEVICE NAME : Tesla V100-SXM2-32GB
  46. | CUDA DEVICE PM : 80
  47. | CUDA DEVICE CORE FREQ(GHZ) : 1.53
  48. | CUDA DEVICE MEMORY SIZE (MB): 32510
  49. | SUPPORTING CUDA VERSION : 7.0
  50. |--------------------------------------------
  51.  
  52. @ Read Job And Atom
  53.  
  54. -------------------------------------
  55. KEYWORD=HF BASIS=CC-PVDZ CUTOFF=1.0E-9 DENSERMS=1.0E-8 NCYC=3 ZMAKE ENERGY
  56. -------------------------------------
  57. ============== JOB CARD =============
  58. | METHOD = HATREE FOCK
  59. | DIRECT SCF
  60. | SAD INITAL GUESS
  61. | USE DIIS SCF
  62. | PRINT ENERGY EVERY CYCLE
  63. | Z-MATRIX CONSTRUCTION
  64. | MAX SCF CYCLES = 200
  65. | MAX DIIS CYCLES = 10
  66. | DELTA DENSITY START CYCLE = 3
  67. | COMPUATIONAL CUTOFF:
  68. | TWO-e INTEGRAL = 0.100E-08
  69. | BASIS SET PRIME = 0.100E-19
  70. | MATRIX ELEMENTS = 0.100E-09
  71. | BASIS FUNCTION = 0.100E-09
  72. | DENSITY MATRIX MAXIMUM RMS FOR CONVERGENCE = 0.100E-07
  73. | BASIS SET = CC-PVDZ
  74. | BASIS FILE = /mnt/home/manathun/bin/quick_v100/basis/CC-PVDZ
  75.  
  76. @ Finish reading job
  77.  
  78.  
  79. @ Begin SAD initial guess
  80.  
  81. For Atom Kind = 1
  82. ELEMENT = O
  83. BASIS FUNCTIONS = 15
  84.  
  85. @ Begin Energy Calculation
  86.  
  87.  
  88. SCF CYCLE = 1 TIME = 0.16
  89. RMS CHANGE = 0.110171E+00 MAX CHANGE= 0.803130E+00
  90.  
  91. SCF CYCLE = 2 TIME = 0.16
  92. RMS CHANGE = 0.599917E-01 MAX CHANGE= 0.385717E+00
  93.  
  94. SCF CYCLE = 3 TIME = 0.16
  95. DIIS CYCLE = 1 MAX ERROR = 0.265525E-01
  96. RMS CHANGE = 0.456939E-02 MAX CHANGE= 0.300281E-01
  97.  
  98. SCF CYCLE = 4 TIME = 0.16
  99. DIIS CYCLE = 2 MAX ERROR = 0.143402E-01
  100. RMS CHANGE = 0.168649E-02 MAX CHANGE= 0.152164E-01
  101.  
  102. SCF CYCLE = 5 TIME = 0.16
  103. DIIS CYCLE = 3 MAX ERROR = 0.367157E-02
  104. RMS CHANGE = 0.110260E-02 MAX CHANGE= 0.105592E-01
  105.  
  106. SCF CYCLE = 6 TIME = 0.16
  107. DIIS CYCLE = 4 MAX ERROR = 0.155135E-02
  108. RMS CHANGE = 0.713159E-03 MAX CHANGE= 0.686621E-02
  109.  
  110. SCF CYCLE = 7 TIME = 0.16
  111. DIIS CYCLE = 5 MAX ERROR = 0.465365E-04
  112. RMS CHANGE = 0.188086E-04 MAX CHANGE= 0.194609E-03
  113.  
  114. SCF CYCLE = 8 TIME = 0.16
  115. DIIS CYCLE = 6 MAX ERROR = 0.600081E-05
  116. RMS CHANGE = 0.672493E-05 MAX CHANGE= 0.678328E-04
  117. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  118.  
  119. SCF CYCLE = 9 TIME = 0.16
  120. RMS CHANGE = 0.124282E-05 MAX CHANGE= 0.120310E-04
  121.  
  122. SCF CYCLE = 10 TIME = 0.16
  123. DIIS CYCLE = 1 MAX ERROR = 0.231767E-05
  124. RMS CHANGE = 0.540930E-06 MAX CHANGE= 0.535257E-05
  125.  
  126. SCF CYCLE = 11 TIME = 0.16
  127. DIIS CYCLE = 2 MAX ERROR = 0.718838E-06
  128. RMS CHANGE = 0.203000E-06 MAX CHANGE= 0.198346E-05
  129. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  130.  
  131. SCF CYCLE = 12 TIME = 0.16
  132. RMS CHANGE = 0.181347E-06 MAX CHANGE= 0.175370E-05
  133.  
  134. SCF CYCLE = 13 TIME = 0.16
  135. DIIS CYCLE = 1 MAX ERROR = 0.274839E-06
  136. RMS CHANGE = 0.754931E-07 MAX CHANGE= 0.724787E-06
  137. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  138.  
  139. SCF CYCLE = 14 TIME = 0.16
  140. RMS CHANGE = 0.442339E-07 MAX CHANGE= 0.423697E-06
  141.  
  142. SCF CYCLE = 15 TIME = 0.16
  143. DIIS CYCLE = 1 MAX ERROR = 0.674767E-07
  144. RMS CHANGE = 0.178389E-07 MAX CHANGE= 0.168019E-06
  145. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  146.  
  147. SCF CYCLE = 16 TIME = 0.16
  148. RMS CHANGE = 0.106569E-07 MAX CHANGE= 0.101695E-06
  149.  
  150. SCF CYCLE = 17 TIME = 0.16
  151. DIIS CYCLE = 1 MAX ERROR = 0.169528E-07
  152. RMS CHANGE = 0.424205E-08 MAX CHANGE= 0.393459E-07
  153. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  154.  
  155. SCF CYCLE = 18 TIME = 0.16
  156. RMS CHANGE = 0.255949E-08 MAX CHANGE= 0.243784E-07
  157. CONVERGED!!!!!
  158. ELECTRONIC ENERGY = 0.000000000
  159. CORE_CORE REPULSION = 0.000000000
  160. TOTAL ENERGY = 0.000000000
  161.  
  162. @ End Energy calculation
  163.  
  164. For Atom Kind = 2
  165. ELEMENT = C
  166. BASIS FUNCTIONS = 15
  167.  
  168. @ Begin Energy Calculation
  169.  
  170.  
  171. SCF CYCLE = 1 TIME = 0.16
  172. RMS CHANGE = 0.110539E+00 MAX CHANGE= 0.871452E+00
  173.  
  174. SCF CYCLE = 2 TIME = 0.16
  175. RMS CHANGE = 0.607919E-01 MAX CHANGE= 0.449220E+00
  176.  
  177. SCF CYCLE = 3 TIME = 0.16
  178. DIIS CYCLE = 1 MAX ERROR = 0.458960E-01
  179. RMS CHANGE = 0.946564E-02 MAX CHANGE= 0.685991E-01
  180.  
  181. SCF CYCLE = 4 TIME = 0.16
  182. DIIS CYCLE = 2 MAX ERROR = 0.919926E-02
  183. RMS CHANGE = 0.257586E-02 MAX CHANGE= 0.292029E-01
  184.  
  185. SCF CYCLE = 5 TIME = 0.16
  186. DIIS CYCLE = 3 MAX ERROR = 0.424546E-02
  187. RMS CHANGE = 0.208960E-02 MAX CHANGE= 0.241467E-01
  188.  
  189. SCF CYCLE = 6 TIME = 0.16
  190. DIIS CYCLE = 4 MAX ERROR = 0.556102E-03
  191. RMS CHANGE = 0.324735E-03 MAX CHANGE= 0.383424E-02
  192.  
  193. SCF CYCLE = 7 TIME = 0.16
  194. DIIS CYCLE = 5 MAX ERROR = 0.185335E-04
  195. RMS CHANGE = 0.117565E-04 MAX CHANGE= 0.143306E-03
  196.  
  197. SCF CYCLE = 8 TIME = 0.16
  198. DIIS CYCLE = 6 MAX ERROR = 0.156619E-05
  199. RMS CHANGE = 0.139773E-05 MAX CHANGE= 0.155348E-04
  200. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  201.  
  202. SCF CYCLE = 9 TIME = 0.16
  203. RMS CHANGE = 0.196345E-06 MAX CHANGE= 0.213462E-05
  204.  
  205. SCF CYCLE = 10 TIME = 0.16
  206. DIIS CYCLE = 1 MAX ERROR = 0.189757E-06
  207. RMS CHANGE = 0.593711E-07 MAX CHANGE= 0.645170E-06
  208. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  209.  
  210. SCF CYCLE = 11 TIME = 0.16
  211. RMS CHANGE = 0.347122E-07 MAX CHANGE= 0.392222E-06
  212.  
  213. SCF CYCLE = 12 TIME = 0.16
  214. DIIS CYCLE = 1 MAX ERROR = 0.413382E-07
  215. RMS CHANGE = 0.101636E-07 MAX CHANGE= 0.119430E-06
  216. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  217.  
  218. SCF CYCLE = 13 TIME = 0.16
  219. RMS CHANGE = 0.636422E-08 MAX CHANGE= 0.726612E-07
  220. CONVERGED!!!!!
  221. ELECTRONIC ENERGY = 0.000000000
  222. CORE_CORE REPULSION = 0.000000000
  223. TOTAL ENERGY = 0.000000000
  224.  
  225. @ End Energy calculation
  226.  
  227. For Atom Kind = 3
  228. ELEMENT = N
  229. BASIS FUNCTIONS = 15
  230.  
  231. @ Begin Energy Calculation
  232.  
  233.  
  234. SCF CYCLE = 1 TIME = 0.16
  235. RMS CHANGE = 0.112025E+00 MAX CHANGE= 0.872929E+00
  236.  
  237. SCF CYCLE = 2 TIME = 0.16
  238. RMS CHANGE = 0.668443E-01 MAX CHANGE= 0.408262E+00
  239.  
  240. SCF CYCLE = 3 TIME = 0.16
  241. DIIS CYCLE = 1 MAX ERROR = 0.243932E-01
  242. RMS CHANGE = 0.470069E-02 MAX CHANGE= 0.268601E-01
  243.  
  244. SCF CYCLE = 4 TIME = 0.16
  245. DIIS CYCLE = 2 MAX ERROR = 0.802922E-02
  246. RMS CHANGE = 0.165474E-02 MAX CHANGE= 0.192507E-01
  247.  
  248. SCF CYCLE = 5 TIME = 0.16
  249. DIIS CYCLE = 3 MAX ERROR = 0.228493E-02
  250. RMS CHANGE = 0.820131E-03 MAX CHANGE= 0.973594E-02
  251.  
  252. SCF CYCLE = 6 TIME = 0.16
  253. DIIS CYCLE = 4 MAX ERROR = 0.666450E-03
  254. RMS CHANGE = 0.243820E-03 MAX CHANGE= 0.287733E-02
  255.  
  256. SCF CYCLE = 7 TIME = 0.16
  257. DIIS CYCLE = 5 MAX ERROR = 0.656160E-05
  258. RMS CHANGE = 0.506354E-05 MAX CHANGE= 0.594450E-04
  259. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  260.  
  261. SCF CYCLE = 8 TIME = 0.16
  262. RMS CHANGE = 0.603133E-06 MAX CHANGE= 0.713257E-05
  263.  
  264. SCF CYCLE = 9 TIME = 0.16
  265. DIIS CYCLE = 1 MAX ERROR = 0.538084E-06
  266. RMS CHANGE = 0.157489E-06 MAX CHANGE= 0.191130E-05
  267. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  268.  
  269. SCF CYCLE = 10 TIME = 0.16
  270. RMS CHANGE = 0.871644E-07 MAX CHANGE= 0.102051E-05
  271.  
  272. SCF CYCLE = 11 TIME = 0.16
  273. DIIS CYCLE = 1 MAX ERROR = 0.879021E-07
  274. RMS CHANGE = 0.227886E-07 MAX CHANGE= 0.275517E-06
  275. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  276.  
  277. SCF CYCLE = 12 TIME = 0.16
  278. RMS CHANGE = 0.125475E-07 MAX CHANGE= 0.146832E-06
  279.  
  280. SCF CYCLE = 13 TIME = 0.16
  281. DIIS CYCLE = 1 MAX ERROR = 0.132926E-07
  282. RMS CHANGE = 0.328022E-08 MAX CHANGE= 0.396518E-07
  283. PREPARED FOR FINAL NO INTERPOLATION ITERATION
  284.  
  285. SCF CYCLE = 14 TIME = 0.16
  286. RMS CHANGE = 0.180457E-08 MAX CHANGE= 0.211196E-07
  287. CONVERGED!!!!!
  288. ELECTRONIC ENERGY = 0.000000000
  289. CORE_CORE REPULSION = 0.000000000
  290. TOTAL ENERGY = 0.000000000
  291.  
  292. @ End Energy calculation
  293.  
  294. For Atom Kind = 4
  295. ELEMENT = H
  296. BASIS FUNCTIONS = 5
  297.  
  298. @ Begin Energy Calculation
  299.  
  300.  
  301. SCF CYCLE = 1 TIME = 0.00
  302. RMS CHANGE = 0.114405E+00 MAX CHANGE= 0.285522E+00
  303.  
  304. SCF CYCLE = 2 TIME = 0.00
  305. RMS CHANGE = 0.277097E-01 MAX CHANGE= 0.104675E+00
  306.  
  307. SCF CYCLE = 3 TIME = 0.00
  308. DIIS CYCLE = 1 MAX ERROR = 0.201387E-01
  309. RMS CHANGE = 0.100224E-01 MAX CHANGE= 0.358651E-01
  310.  
  311. SCF CYCLE = 4 TIME = 0.00
  312. DIIS CYCLE = 2 MAX ERROR = 0.734371E-02
  313. RMS CHANGE = 0.575793E-02 MAX CHANGE= 0.213025E-01
  314. DIIS FAILED !! RETURN TO NORMAL SCF. (NOT FATAL.)
  315.  
  316. SCF CYCLE = 5 TIME = 0.00
  317. RMS CHANGE = 0.549865E-10 MAX CHANGE= 0.205614E-09
  318. CONVERGED!!!!!
  319. ELECTRONIC ENERGY = 0.000000000
  320. CORE_CORE REPULSION = 0.000000000
  321. TOTAL ENERGY = 0.000000000
  322.  
  323. @ End Energy calculation
  324.  
  325.  
  326. @ Finish SAD initial guess
  327.  
  328.  
  329. @ Begin to Read Mol Info
  330.  
  331.  
  332. =========== Molecule Input ==========
  333. | TOTAL MOLECULAR CHARGE = 0 MULTIPLICITY = 1
  334. | TOTOAL ATOM NUMBER = 87 NUMBER OF ATOM TYPES = 4
  335. | NUMBER OF HYDROGEN ATOM = 38 NUMBER OF NON-HYDROGEN ATOM = 49
  336. | NUMBER OF ELECTRONS = 370
  337.  
  338. -- INPUT GEOMETRY -- :
  339. O -21.4842 -0.3959 -0.0207
  340. O -20.2759 1.4976 -0.0261
  341. C -20.3305 0.2868 -0.0213
  342. C -19.1460 -0.6252 -0.0153
  343. N -17.9409 0.1705 -0.0163
  344. C -16.7265 -0.4017 -0.0116
  345. O -16.5729 -1.6236 -0.0063
  346. C -15.5451 0.5404 -0.0132
  347. N -14.3337 -0.2431 -0.0078
  348. C -13.1238 0.3313 -0.0079
  349. O -12.9701 1.5550 -0.0126
  350. C -11.9392 -0.6077 -0.0019
  351. N -10.7305 0.1805 -0.0030
  352. C -9.5177 -0.3863 0.0014
  353. O -9.3545 -1.6089 0.0067
  354. C -8.3390 0.5607 -0.0004
  355. N -7.1254 -0.2201 0.0047
  356. C -5.9158 0.3531 0.0042
  357. O -5.7585 1.5766 -0.0006
  358. C -4.7322 -0.5878 0.0098
  359. N -3.5227 0.1995 0.0082
  360. C -2.3100 -0.3667 0.0121
  361. O -2.1453 -1.5893 0.0173
  362. C -1.1318 0.5812 0.0097
  363. N 0.0823 -0.1990 0.0141
  364. C 1.2917 0.3740 0.0130
  365. O 1.4495 1.5976 0.0082
  366. C 2.4752 -0.5671 0.0179
  367. N 3.6849 0.2197 0.0155
  368. C 4.8976 -0.3468 0.0187
  369. O 5.0618 -1.5695 0.0240
  370. C 6.0758 0.6009 0.0154
  371. N 7.2901 -0.1788 0.0189
  372. C 8.4994 0.3952 0.0170
  373. O 8.6554 1.6190 0.0125
  374. C 9.6832 -0.5453 0.0208
  375. N 10.8931 0.2406 0.0176
  376. C 12.1057 -0.3279 0.0204
  377. C 13.2843 0.6187 0.0159
  378. O 12.2661 -1.5509 0.0262
  379. N 14.4994 -0.1583 0.0188
  380. C 15.7084 0.4206 0.0177
  381. C 16.8938 -0.5166 0.0173
  382. O 15.8547 1.6457 0.0159
  383. N 18.1044 0.2643 0.0255
  384. C 19.3186 -0.3139 0.0279
  385. C 20.5054 0.6210 0.1045
  386. O 19.4592 -1.5376 0.0113
  387. N 21.6712 -0.0332 -0.4297
  388. H 22.5487 0.4009 -0.2688
  389. H 3.5586 1.2082 0.0112
  390. H -0.0387 -1.1882 0.0179
  391. H -18.0508 1.1597 -0.0206
  392. H -19.1933 -1.2730 -0.8812
  393. H -19.1966 -1.2659 0.8557
  394. H -15.5884 1.1870 0.8554
  395. H -15.5852 1.1799 -0.8873
  396. H -14.4536 -1.2323 -0.0040
  397. H -11.9775 -1.2544 -0.8705
  398. H -11.9806 -1.2471 0.8720
  399. H -10.8565 1.1690 -0.0073
  400. H -8.3843 1.2068 0.8683
  401. H -8.3814 1.1999 -0.8744
  402. H -7.2463 -1.2092 0.0085
  403. H -4.7714 -1.2344 -0.8588
  404. H -4.7739 -1.2270 0.8838
  405. H -3.6493 1.1879 0.0039
  406. H -1.1770 1.2272 0.8784
  407. H -1.1750 1.2204 -0.8642
  408. H -22.2701 0.1464 -0.0244
  409. H 2.4352 -1.2138 -0.8507
  410. H 2.4338 -1.2063 0.8919
  411. H 6.0310 1.2469 0.8842
  412. H 6.0317 1.2402 -0.8583
  413. H 7.1699 -1.1680 0.0225
  414. H 9.6422 -1.1920 -0.8477
  415. H 9.6422 -1.1849 0.8946
  416. H 13.2391 1.2655 0.8843
  417. H 13.2385 1.2582 -0.8578
  418. H 14.3840 -1.1477 0.0204
  419. H 10.7686 1.2292 0.0128
  420. H 16.8540 -1.1565 -0.8568
  421. H 16.8478 -1.1659 0.8841
  422. H 17.9888 1.2523 0.0068
  423. H 20.6058 0.9088 1.1534
  424. H 20.2884 1.5260 -0.4506
  425. H 21.6647 -1.0259 -0.3704
  426.  
  427. ============== BASIS INFOS ==============
  428. | BASIS FUNCTIONS = 925
  429. | NSHELL = 408 NPRIM = 1268
  430. | JSHELL = 408 JBASIS = 1268
  431.  
  432.  
  433. @ End Reading Mol Info
  434.  
  435.  
  436. @ Begin Energy Calculation
  437.  
  438. SCF ENERGY
  439. ------------------------------------------------------------------------------------------------------------------------
  440. NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
  441. ------------------------------------------------------------------------------------------------------------------------
  442. 1 -2574.735877712 ------ 4.307 1 1.76 2.53 1.16 0.2507E+01 0.1012E-01 0.5569E+00
  443. 2 -2556.151531041 -.185843E+02 8.469 2 1.60 6.86 1.21 0.2801E+00 0.4073E-02 0.2403E+00
  444. 3 -2557.172128584 0.102060E+01 8.031 3 1.57 6.46 1.16 0.2152E+00 0.1804E-02 0.1253E+00
  445. 4 -2557.994684842 0.822556E+00 7.635 4 1.57 6.06 1.17 0.3139E-01 0.4544E-03 0.3246E-01
  446. 5 -2558.032233200 0.375484E-01 7.174 5 1.59 5.57 1.16 0.1237E-01 0.9470E-04 0.1077E-01
  447. 6 -2558.034288838 0.205564E-02 6.533 6 1.63 4.90 1.19 0.6158E-02 0.4535E-04 0.5635E-02
  448. 7 -2558.034697849 0.409011E-03 6.268 7 1.60 4.66 1.15 0.1653E-02 0.1962E-04 0.1496E-02
  449. 8 -2558.034758123 0.602744E-04 5.928 8 1.62 4.30 1.15 0.5053E-03 0.7184E-05 0.5272E-03
  450. 9 -2558.034766419 0.829626E-05 5.621 9 1.65 3.96 1.15 0.2697E-03 0.3451E-05 0.3073E-03
  451. 10 -2558.034768117 0.169725E-05 5.363 10 1.67 3.68 1.16 0.1324E-03 0.1679E-05 0.1632E-03
  452. 11 -2558.034768441 0.324719E-06 5.680 1 2.25 3.42 1.19 0.5884E-04 0.9062E-06 0.9320E-04
  453. --------------- 2E-INT CUTOFF CHANGE TO 0.1000E-09 -------------
  454. 12 -2558.034768518 0.766395E-07 6.136 2 2.21 3.91 1.15 0.1677E-04 0.2466E-06 0.2699E-04
  455. 13 -2558.034768533 0.147948E-07 5.713 3 2.21 3.50 1.15 0.4575E-05 0.5554E-07 0.6214E-05
  456. --------------- 2E-INT CUTOFF CHANGE TO 0.1000E-10 -------------
  457. 14 -2558.034768532 -.929504E-09 6.042 4 2.21 3.83 1.15 0.1760E-05 0.1696E-07 0.2020E-05
  458. 15 -2558.034768532 -.261025E-09 5.713 5 2.22 3.48 1.15 0.8508E-06 0.7483E-08 0.9990E-06
  459. ------------------------------------------------------------------------------------------------------------------------
  460. REACH CONVERGENCE AFTER 15 CYLCES
  461. MAX ERROR = 0.850842E-06 RMS CHANGE = 0.748342E-08 MAX CHANGE = 0.998952E-06
  462. -----------------------------------------------
  463. ELECTRONIC ENERGY = -7425.254228113
  464. CORE_CORE REPULSION = 4867.219459581
  465. TOTAL ENERGY = -2558.034768532
  466.  
  467. @ End Energy calculation
  468.  
  469.  
  470. @ Begin Zmake conversion
  471.  
  472.  
  473. Z-MATRIX:
  474.  
  475. ATOM ELEMENTAL BOND LENGTH BOND ANGLE DIHEDRAL ANGLE
  476. NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
  477. I I-NA I-NA-NB I-NA-NB-NC NA NB NC
  478.  
  479. 1 O 0.00000 0 0.00000 0 0.00000 0 0 0 0
  480. 2 O 2.24615 1 0.00000 0 0.00000 0 1 0 0
  481. 3 C 1.34057 1 26.84191 1 0.00000 0 1 2 0
  482. 4 C 2.34943 1 63.05731 1 0.00025 1 1 2 3
  483. 5 N 3.58836 1 48.37520 1 0.00009 1 1 2 3
  484. 6 C 4.75773 1 57.52610 1 0.00040 1 1 2 3
  485. 7 O 5.06249 1 71.49148 1 0.00087 1 1 2 3
  486. 8 C 6.01249 1 48.49754 1 0.00017 1 1 2 3
  487. 9 N 7.15213 1 56.23276 1 -0.00027 1 1 2 3
  488. 10 C 8.39202 1 52.48540 1 -0.00078 1 1 2 3
  489. 11 O 8.73475 1 44.55092 1 -0.00093 1 1 2 3
  490. 12 C 9.54735 1 58.72794 1 -0.00105 1 1 2 3
  491. 13 N 10.76918 1 54.38842 1 -0.00228 1 1 2 3
  492. 14 C 11.96658 1 57.41065 1 -0.00307 1 1 2 3
  493. 15 O 12.19025 1 63.16758 1 -0.00282 1 1 2 3
  494. 16 C 13.17998 1 53.29454 1 -0.00421 1 1 2 3
  495. 17 N 14.35997 1 56.75513 1 -0.00565 1 1 2 3
  496. 18 C 15.58642 1 54.70242 1 -0.00732 1 1 2 3
  497. 19 O 15.84902 1 50.30726 1 -0.00786 1 1 2 3
  498. 20 C 16.75316 1 58.11313 1 -0.00833 1 1 2 3
  499. 21 N 17.97144 1 55.55827 1 -0.01078 1 1 2 3
  500. 22 C 19.17431 1 57.36938 1 -0.01241 1 1 2 3
  501. 23 O 19.37580 1 60.98791 1 -0.01195 1 1 2 3
  502. 24 C 20.37588 1 54.70817 1 -0.01476 1 1 2 3
  503. 25 N 21.56743 1 56.93366 1 -0.01696 1 1 2 3
  504. 26 C 22.78899 1 55.52060 1 -0.01961 1 1 2 3
  505. 27 O 23.02021 1 52.48879 1 -0.02041 1 1 2 3
  506. 28 C 23.96008 1 57.86624 1 -0.02135 1 1 2 3
  507. 29 N 25.17673 1 56.05563 1 -0.02488 1 1 2 3
  508. 30 C 26.38189 1 57.35009 1 -0.02709 1 1 2 3
  509. 31 O 26.57195 1 59.98810 1 -0.02619 1 1 2 3
  510. 32 C 27.57808 1 55.38532 1 -0.03058 1 1 2 3
  511. 33 N 28.77515 1 57.02433 1 -0.03362 1 1 2 3
  512. 34 C 29.99411 1 55.94522 1 -0.03684 1 1 2 3
  513. 35 O 30.20696 1 53.63199 1 -0.03726 1 1 2 3
  514. 36 C 31.16779 1 57.73137 1 -0.03968 1 1 2 3
  515. 37 N 32.38363 1 56.33041 1 -0.04372 1 1 2 3
  516. 38 C 33.59004 1 57.34074 1 -0.04544 1 1 2 3
  517. 39 C 34.78338 1 55.78514 1 -0.05029 1 1 2 3
  518. 40 O 33.77015 1 59.41672 1 -0.04310 1 1 2 3
  519. 41 N 35.98446 1 57.07826 1 -0.05278 1 1 2 3
  520. 42 C 37.20160 1 56.19894 1 -0.05357 1 1 2 3
  521. 43 C 38.37822 1 57.63682 1 -0.06241 1 1 2 3
  522. 44 O 37.39470 1 54.32700 1 -0.04888 1 1 2 3
  523. 45 N 39.59416 1 56.50120 1 -0.04555 1 1 2 3
  524. 46 C 40.80295 1 57.34149 1 -0.04755 1 1 2 3
  525. 47 C 42.00217 1 56.06974 1 0.08169 1 1 2 3
  526. 48 O 40.95938 1 59.05381 1 -0.08217 1 1 2 3
  527. 49 N 43.15891 1 56.97502 1 -0.77494 1 1 2 3
  528. 50 H 44.04081 1 56.41939 1 -0.51295 1 1 2 3
  529. 51 H 25.09419 1 53.79172 1 -0.02580 1 1 2 3
  530. 52 H 21.46018 1 59.57252 1 -0.01649 1 1 2 3
  531. 53 H 3.76936 1 33.08291 1 -0.00097 1 1 2 3
  532. 54 H 2.59968 1 79.02190 1 -19.89443 1 1 2 3
  533. 55 H 2.59969 1 79.02166 1 19.89513 1 1 2 3
  534. 56 H 6.16713 1 43.08887 1 11.93668 1 1 2 3
  535. 57 H 6.16709 1 43.08851 1 -11.93617 1 1 2 3
  536. 58 H 7.08021 1 64.24075 1 -0.00026 1 1 2 3
  537. 59 H 9.58319 1 62.71921 1 -5.87204 1 1 2 3
  538. 60 H 9.58334 1 62.71823 1 5.87074 1 1 2 3
  539. 61 H 10.74233 1 49.08031 1 -0.00267 1 1 2 3
  540. 62 H 13.22753 1 50.59993 1 4.88619 1 1 2 3
  541. 63 H 13.22719 1 50.59931 1 -4.89426 1 1 2 3
  542. 64 H 14.26119 1 60.72614 1 -0.00539 1 1 2 3
  543. 65 H 16.75482 1 60.36135 1 -3.43791 1 1 2 3
  544. 66 H 16.75544 1 60.35989 1 3.42249 1 1 2 3
  545. 67 H 17.90511 1 52.38190 1 -0.01133 1 1 2 3
  546. 68 H 20.39181 1 52.93643 1 3.05490 1 1 2 3
  547. 69 H 20.39086 1 52.93616 1 -3.08434 1 1 2 3
  548. 70 H 0.95480 1 87.93289 1 -179.99912 1 1 2 3
  549. 71 H 23.94782 1 59.42948 1 -2.44242 1 1 2 3
  550. 72 H 23.94918 1 59.42770 1 2.40128 1 1 2 3
  551. 73 H 27.57912 1 54.06758 1 2.20553 1 1 2 3
  552. 74 H 27.57725 1 54.06752 1 -2.26674 1 1 2 3
  553. 75 H 28.66460 1 59.00015 1 -0.03333 1 1 2 3
  554. 76 H 31.14756 1 58.92939 1 -1.91036 1 1 2 3
  555. 77 H 31.14988 1 58.92808 1 1.83216 1 1 2 3
  556. 78 H 34.77488 1 54.73523 1 1.70702 1 1 2 3
  557. 79 H 34.77215 1 54.73668 1 -1.80897 1 1 2 3
  558. 80 H 35.87613 1 58.65745 1 -0.05623 1 1 2 3
  559. 81 H 32.29374 1 54.57222 1 -0.04583 1 1 2 3
  560. 82 H 38.35488 1 58.59772 1 -1.59633 1 1 2 3
  561. 83 H 38.35045 1 58.62077 1 1.45069 1 1 2 3
  562. 84 H 39.50741 1 55.06551 1 -0.07207 1 1 2 3
  563. 85 H 42.12665 1 55.70088 1 1.81044 1 1 2 3
  564. 86 H 41.81902 1 54.82255 1 -0.84045 1 1 2 3
  565. 87 H 43.15498 1 58.29283 1 -0.67761 1 1 2 3
  566.  
  567. @ End Zmake conversion
  568.  
  569.  
  570. @ Output Timing Infomration
  571.  
  572. ------------- TIMING ---------------
  573. INITIAL GUESS TIME = 11.498029000( 9.71%)
  574. TOTAL SCF TIME = 103.061655000( 87.07%)
  575. TOTAL OP TIME = 75.581078000( 63.86%)
  576. TOTAL 1e TIME = 8.447467000( 7.14%)
  577. TOTAL 2e TIME = 66.981076000( 56.59%)
  578. TOTAL ENERGY TIME = 0.084201000( 0.07%)
  579. TOTAL DII TIME = 27.372348000( 23.13%)
  580. TOTAL DIAG TIME = 17.433535000( 14.73%)
  581. TOTAL TIME = 118.362975000
  582. ------------------------------------
  583. Job cpu time: 0 days 0 hours 1 minutes 58.4 seconds.
  584.  
  585. @ Finish Output Timing Infomration
  586.  
  587. Normal Terminatation. Task Finished on: Wed Feb 20 14:29:04 2019
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