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avogadro-gamesss

Jul 27th, 2016
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  1. ===========================
  2. === WITH THIS INPUT (1) ===
  3. ===========================
  4.  
  5. ! File created by the GAMESS Input Deck Generator Plugin for Avogadro
  6. $BASIS GBASIS=STO NGAUSS=3 $END
  7. $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
  8. $STSTEP OPTTOL=0,0001 NSTEP=20 $END
  9.  
  10. $DATA
  11. Title
  12. C1
  13. S 16,0 -3,61564 3,32108 0,04978
  14. O 8,0 -4,51377 4,03518 -0,82228
  15. O 8,0 -2,75016 3,96121 1,00661
  16. O 8,0 -2,67033 2,39549 -0,85711
  17. O 8,0 -4,49699 2,21900 0,81326
  18. H 1,0 -5,20320 1,93219 0,19859
  19. H 1,0 -1,81232 2,32072 -0,38885
  20. $END
  21.  
  22. =============================
  23. === I GET THIS OUTPUT (1) ===
  24. =============================
  25. EXECUTION OF GAMESS BEGUN Wed Jul 27 10:52:05 2016
  26.  
  27. ECHO OF THE FIRST FEW INPUT CARDS -
  28. INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
  29. INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
  30. INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
  31. INPUT CARD> $STSTEP OPTTOL=0,0001 NSTEP=20 $END
  32. INPUT CARD>
  33. INPUT CARD> $DATA
  34. INPUT CARD>Title
  35. INPUT CARD>C1
  36. INPUT CARD>S 16,0 -3,61564 3,32108 0,04978
  37. INPUT CARD>O 8,0 -4,51377 4,03518 -0,82228
  38. INPUT CARD>O 8,0 -2,75016 3,96121 1,00661
  39. INPUT CARD>O 8,0 -2,67033 2,39549 -0,85711
  40. INPUT CARD>O 8,0 -4,49699 2,21900 0,81326
  41. INPUT CARD>H 1,0 -5,20320 1,93219 0,19859
  42. INPUT CARD>H 1,0 -1,81232 2,32072 -0,38885
  43. INPUT CARD> $END
  44. 1000000 WORDS OF MEMORY AVAILABLE
  45.  
  46. BASIS OPTIONS
  47. -------------
  48. GBASIS=STO IGAUSS= 3 POLAR=NONE
  49. NDFUNC= 0 NFFUNC= 0 DIFFSP= F
  50. NPFUNC= 0 DIFFS= F BASNAM=
  51.  
  52.  
  53. RUN TITLE
  54. ---------
  55. Title
  56.  
  57. THE POINT GROUP OF THE MOLECULE IS C1
  58. THE ORDER OF THE PRINCIPAL AXIS IS 0
  59.  
  60. ATOM ATOMIC COORDINATES (BOHR)
  61. CHARGE X Y Z
  62. S 16.0 0.0000000000 -5.6691779632 116339.0907081091
  63. O 8.0 0.0000000000 -7.5589039509 97088.4520711864
  64. O 8.0 0.0000000000 -3.7794519754 141759.6846949436
  65. O 8.0 0.0000000000 -3.7794519754 126674.0021349600
  66. O 8.0 0.0000000000 -7.5589039509 93917.4918637891
  67. H 1.0 0.0000000000 -9.4486299386 38399.2320705084
  68. H 1.0 0.0000000000 -1.8897259877 153506.2214346228
  69.  
  70. INTERNUCLEAR DISTANCES (ANGS.)
  71. ------------------------------
  72.  
  73. 1 S 2 O 3 O 4 O 5 O
  74.  
  75. 1 S 0.0000000 *********** *********** *********** ***********
  76. 2 O *********** 0.0000000 *********** *********** ***********
  77. 3 O *********** *********** 0.0000000 *********** ***********
  78. 4 O *********** *********** *********** 0.0000000 ***********
  79. 5 O *********** *********** *********** *********** 0.0000000
  80. 6 H *********** *********** *********** *********** ***********
  81. 7 H *********** *********** *********** *********** ***********
  82.  
  83. 6 H 7 H
  84.  
  85. 1 S *********** ***********
  86. 2 O *********** ***********
  87. 3 O *********** ***********
  88. 4 O *********** ***********
  89. 5 O *********** ***********
  90. 6 H 0.0000000 ***********
  91. 7 H *********** 0.0000000
  92.  
  93. * ... LESS THAN 3.000
  94.  
  95.  
  96. ATOMIC BASIS SET
  97. ----------------
  98. THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
  99. THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
  100.  
  101. SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
  102.  
  103. S
  104.  
  105. 1 S 1 533.1257359 0.154328967295
  106. 1 S 2 97.1095183 0.535328142282
  107. 1 S 3 26.2816254 0.444634542185
  108.  
  109. 2 L 4 33.3297517 -0.099967229187 0.155916274999
  110. 2 L 5 7.7451175 0.399512826089 0.607683718598
  111. 2 L 6 2.5189526 0.700115468880 0.391957393099
  112.  
  113. 3 L 7 1.7985832 -0.219620369005 0.010587604289
  114. 3 L 8 0.5018001 0.225595433605 0.595167005266
  115. 3 L 9 0.1964012 0.900398426019 0.462001011973
  116.  
  117. O
  118.  
  119. 4 S 10 130.7093214 0.154328967295
  120. 4 S 11 23.8088661 0.535328142282
  121. 4 S 12 6.4436083 0.444634542185
  122.  
  123. 5 L 13 5.0331513 -0.099967229187 0.155916274999
  124. 5 L 14 1.1695961 0.399512826089 0.607683718598
  125. 5 L 15 0.3803890 0.700115468880 0.391957393099
  126.  
  127. O
  128.  
  129. 6 S 16 130.7093214 0.154328967295
  130. 6 S 17 23.8088661 0.535328142282
  131. 6 S 18 6.4436083 0.444634542185
  132.  
  133. 7 L 19 5.0331513 -0.099967229187 0.155916274999
  134. 7 L 20 1.1695961 0.399512826089 0.607683718598
  135. 7 L 21 0.3803890 0.700115468880 0.391957393099
  136.  
  137. O
  138.  
  139. 8 S 22 130.7093214 0.154328967295
  140. 8 S 23 23.8088661 0.535328142282
  141. 8 S 24 6.4436083 0.444634542185
  142.  
  143. 9 L 25 5.0331513 -0.099967229187 0.155916274999
  144. 9 L 26 1.1695961 0.399512826089 0.607683718598
  145. 9 L 27 0.3803890 0.700115468880 0.391957393099
  146.  
  147. O
  148.  
  149. 10 S 28 130.7093214 0.154328967295
  150. 10 S 29 23.8088661 0.535328142282
  151. 10 S 30 6.4436083 0.444634542185
  152.  
  153. 11 L 31 5.0331513 -0.099967229187 0.155916274999
  154. 11 L 32 1.1695961 0.399512826089 0.607683718598
  155. 11 L 33 0.3803890 0.700115468880 0.391957393099
  156.  
  157. H
  158.  
  159. 12 S 34 3.4252509 0.154328967295
  160. 12 S 35 0.6239137 0.535328142282
  161. 12 S 36 0.1688554 0.444634542185
  162.  
  163. H
  164.  
  165. 13 S 37 3.4252509 0.154328967295
  166. 13 S 38 0.6239137 0.535328142282
  167. 13 S 39 0.1688554 0.444634542185
  168.  
  169. TOTAL NUMBER OF BASIS SET SHELLS = 13
  170. NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31
  171. NUMBER OF ELECTRONS = 50
  172. CHARGE OF MOLECULE = 0
  173. SPIN MULTIPLICITY = 1
  174. NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25
  175. NUMBER OF OCCUPIED ORBITALS (BETA ) = 25
  176. TOTAL NUMBER OF ATOMS = 7
  177. THE NUCLEAR REPULSION ENERGY IS 0.0634395955
  178.  
  179. $NEO OPTIONS
  180. ------------
  181. NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
  182. NEOCI =NONE NUMULT= 2 NUCST = 1
  183. NAUXNB= 0 VNUCEX= F NUCOPT= F
  184. NTAUXB= 0 NEOHSS= F HSSINI=READH
  185. HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
  186. QMTOLN= 0.0E+00 USRDEX= F
  187. POSNEO= F POSPRP= F
  188. NEONCI= F LOCORB= 0
  189.  
  190. $CONTRL OPTIONS
  191. ---------------
  192. SCFTYP=RHF RUNTYP=SADPOINT EXETYP=RUN
  193. MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
  194. DFTTYP=NONE TDDFT =NONE
  195. MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
  196. PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
  197. ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
  198. PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
  199. NPRINT= 7 IREST = 0 GEOM =INPUT
  200. NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
  201. INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
  202.  
  203. $SYSTEM OPTIONS
  204. ---------------
  205. REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
  206. DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
  207. MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
  208. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
  209. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
  210. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
  211. MXSEQ2= 300 MXSEQ3= 150
  212.  
  213. ----------------
  214. PROPERTIES INPUT
  215. ----------------
  216.  
  217. MOMENTS FIELD POTENTIAL DENSITY
  218. IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
  219. WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
  220. OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
  221. IEMINT= 0 IEFINT= 0 IEDINT= 0
  222. MORB = 0
  223. EXTRAPOLATION IN EFFECT
  224. SOSCF IN EFFECT
  225. ORBITAL PRINTING OPTION: NPREO= 1 31 2 1
  226.  
  227. -------------------------------
  228. INTEGRAL TRANSFORMATION OPTIONS
  229. -------------------------------
  230. NWORD = 0
  231. CUTOFF = 1.0E-09 MPTRAN = 0
  232. DIRTRF = F AOINTS =DUP
  233.  
  234. ----------------------
  235. INTEGRAL INPUT OPTIONS
  236. ----------------------
  237. NOPK = 1 NORDER= 0 SCHWRZ= T
  238.  
  239. ------------------------------------------
  240. THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
  241. ------------------------------------------
  242.  
  243. DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
  244. A = 31
  245.  
  246. ..... DONE SETTING UP THE RUN .....
  247. STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  248. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
  249.  
  250.  
  251. -----------------------------
  252. STATIONARY POINT LOCATION RUN
  253. -----------------------------
  254.  
  255. OBTAINING INITIAL HESSIAN, HESS=READ
  256. ***** ERROR, YOU DID NOT SUPPLY A $HESS GROUP.
  257. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Jul 27 10:52:05 2016
  258. 580000 WORDS OF DYNAMIC MEMORY USED
  259. STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  260. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
  261.  
  262. job aborted:
  263. [ranks] message
  264.  
  265. [0] process exited without calling finalize
  266.  
  267. [1] terminated
  268.  
  269. ---- error analysis -----
  270.  
  271. [0] on Starless-PC
  272. C:\gamess.64\gamess.13-64.pgi.linux.blas.exe ended prematurely and may have crashed. exit code 0xc0000409
  273.  
  274. ---- error analysis -----
  275. Disk usage (in bytes)
  276. ========================================
  277. 27/07/2016 10:51 545 sulphuric_acid.F05
  278. 27/07/2016 10:52 0 sulphuric_acid.F08
  279. 27/07/2016 10:52 948.880 sulphuric_acid.F10
  280. 27/07/2016 10:52 15.882 sulphuric_acid.GMS.ENV
  281. 27/07/2016 10:52 104 sulphuric_acid.processes.mpd
  282. ----------------------------------------
  283. Local date and time
  284. ========================================
  285. 27/07/2016 - 10:52:13,01
  286.  
  287.  
  288. ===========================
  289. === WITH THIS INPUT (2) ===
  290. ===========================
  291.  
  292. ! File created by the GAMESS Input Deck Generator Plugin for Avogadro
  293. $BASIS GBASIS=STO NGAUSS=3 $END
  294. $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
  295. $STPT OPTTOL=0,0001 NSTEP=20 $END
  296.  
  297. $DATA
  298. Title
  299. C1
  300. S 16,0 -3,61564 3,32108 0,04978
  301. O 8,0 -4,51377 4,03518 -0,82228
  302. O 8,0 -2,75016 3,96121 1,00661
  303. O 8,0 -2,67033 2,39549 -0,85711
  304. O 8,0 -4,49699 2,21900 0,81326
  305. H 1,0 -5,20320 1,93219 0,19859
  306. H 1,0 -1,81232 2,32072 -0,38885
  307. $END
  308.  
  309. =============================
  310. === I GET THIS OUTPUT (2) ===
  311. =============================
  312. EXECUTION OF GAMESS BEGUN Wed Jul 27 11:03:40 2016
  313.  
  314. ECHO OF THE FIRST FEW INPUT CARDS -
  315. INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
  316. INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
  317. INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
  318. INPUT CARD> $STPT OPTTOL=0,0001 NSTEP=20 $END
  319. INPUT CARD>
  320. INPUT CARD> $DATA
  321. INPUT CARD>Title
  322. INPUT CARD>C1
  323. INPUT CARD>S 16,0 -3,61564 3,32108 0,04978
  324. INPUT CARD>O 8,0 -4,51377 4,03518 -0,82228
  325. INPUT CARD>O 8,0 -2,75016 3,96121 1,00661
  326. INPUT CARD>O 8,0 -2,67033 2,39549 -0,85711
  327. INPUT CARD>O 8,0 -4,49699 2,21900 0,81326
  328. INPUT CARD>H 1,0 -5,20320 1,93219 0,19859
  329. INPUT CARD>H 1,0 -1,81232 2,32072 -0,38885
  330. INPUT CARD> $END
  331. 1000000 WORDS OF MEMORY AVAILABLE
  332.  
  333. BASIS OPTIONS
  334. -------------
  335. GBASIS=STO IGAUSS= 3 POLAR=NONE
  336. NDFUNC= 0 NFFUNC= 0 DIFFSP= F
  337. NPFUNC= 0 DIFFS= F BASNAM=
  338.  
  339.  
  340. RUN TITLE
  341. ---------
  342. Title
  343.  
  344. THE POINT GROUP OF THE MOLECULE IS C1
  345. THE ORDER OF THE PRINCIPAL AXIS IS 0
  346.  
  347. ATOM ATOMIC COORDINATES (BOHR)
  348. CHARGE X Y Z
  349. S 16.0 0.0000000000 -5.6691779632 116339.0907081091
  350. O 8.0 0.0000000000 -7.5589039509 97088.4520711864
  351. O 8.0 0.0000000000 -3.7794519754 141759.6846949436
  352. O 8.0 0.0000000000 -3.7794519754 126674.0021349600
  353. O 8.0 0.0000000000 -7.5589039509 93917.4918637891
  354. H 1.0 0.0000000000 -9.4486299386 38399.2320705084
  355. H 1.0 0.0000000000 -1.8897259877 153506.2214346228
  356.  
  357. INTERNUCLEAR DISTANCES (ANGS.)
  358. ------------------------------
  359.  
  360. 1 S 2 O 3 O 4 O 5 O
  361.  
  362. 1 S 0.0000000 *********** *********** *********** ***********
  363. 2 O *********** 0.0000000 *********** *********** ***********
  364. 3 O *********** *********** 0.0000000 *********** ***********
  365. 4 O *********** *********** *********** 0.0000000 ***********
  366. 5 O *********** *********** *********** *********** 0.0000000
  367. 6 H *********** *********** *********** *********** ***********
  368. 7 H *********** *********** *********** *********** ***********
  369.  
  370. 6 H 7 H
  371.  
  372. 1 S *********** ***********
  373. 2 O *********** ***********
  374. 3 O *********** ***********
  375. 4 O *********** ***********
  376. 5 O *********** ***********
  377. 6 H 0.0000000 ***********
  378. 7 H *********** 0.0000000
  379.  
  380. * ... LESS THAN 3.000
  381.  
  382.  
  383. ATOMIC BASIS SET
  384. ----------------
  385. THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
  386. THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
  387.  
  388. SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
  389.  
  390. S
  391.  
  392. 1 S 1 533.1257359 0.154328967295
  393. 1 S 2 97.1095183 0.535328142282
  394. 1 S 3 26.2816254 0.444634542185
  395.  
  396. 2 L 4 33.3297517 -0.099967229187 0.155916274999
  397. 2 L 5 7.7451175 0.399512826089 0.607683718598
  398. 2 L 6 2.5189526 0.700115468880 0.391957393099
  399.  
  400. 3 L 7 1.7985832 -0.219620369005 0.010587604289
  401. 3 L 8 0.5018001 0.225595433605 0.595167005266
  402. 3 L 9 0.1964012 0.900398426019 0.462001011973
  403.  
  404. O
  405.  
  406. 4 S 10 130.7093214 0.154328967295
  407. 4 S 11 23.8088661 0.535328142282
  408. 4 S 12 6.4436083 0.444634542185
  409.  
  410. 5 L 13 5.0331513 -0.099967229187 0.155916274999
  411. 5 L 14 1.1695961 0.399512826089 0.607683718598
  412. 5 L 15 0.3803890 0.700115468880 0.391957393099
  413.  
  414. O
  415.  
  416. 6 S 16 130.7093214 0.154328967295
  417. 6 S 17 23.8088661 0.535328142282
  418. 6 S 18 6.4436083 0.444634542185
  419.  
  420. 7 L 19 5.0331513 -0.099967229187 0.155916274999
  421. 7 L 20 1.1695961 0.399512826089 0.607683718598
  422. 7 L 21 0.3803890 0.700115468880 0.391957393099
  423.  
  424. O
  425.  
  426. 8 S 22 130.7093214 0.154328967295
  427. 8 S 23 23.8088661 0.535328142282
  428. 8 S 24 6.4436083 0.444634542185
  429.  
  430. 9 L 25 5.0331513 -0.099967229187 0.155916274999
  431. 9 L 26 1.1695961 0.399512826089 0.607683718598
  432. 9 L 27 0.3803890 0.700115468880 0.391957393099
  433.  
  434. O
  435.  
  436. 10 S 28 130.7093214 0.154328967295
  437. 10 S 29 23.8088661 0.535328142282
  438. 10 S 30 6.4436083 0.444634542185
  439.  
  440. 11 L 31 5.0331513 -0.099967229187 0.155916274999
  441. 11 L 32 1.1695961 0.399512826089 0.607683718598
  442. 11 L 33 0.3803890 0.700115468880 0.391957393099
  443.  
  444. H
  445.  
  446. 12 S 34 3.4252509 0.154328967295
  447. 12 S 35 0.6239137 0.535328142282
  448. 12 S 36 0.1688554 0.444634542185
  449.  
  450. H
  451.  
  452. 13 S 37 3.4252509 0.154328967295
  453. 13 S 38 0.6239137 0.535328142282
  454. 13 S 39 0.1688554 0.444634542185
  455.  
  456. TOTAL NUMBER OF BASIS SET SHELLS = 13
  457. NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31
  458. NUMBER OF ELECTRONS = 50
  459. CHARGE OF MOLECULE = 0
  460. SPIN MULTIPLICITY = 1
  461. NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25
  462. NUMBER OF OCCUPIED ORBITALS (BETA ) = 25
  463. TOTAL NUMBER OF ATOMS = 7
  464. THE NUCLEAR REPULSION ENERGY IS 0.0634395955
  465.  
  466. $NEO OPTIONS
  467. ------------
  468. NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
  469. NEOCI =NONE NUMULT= 2 NUCST = 1
  470. NAUXNB= 0 VNUCEX= F NUCOPT= F
  471. NTAUXB= 0 NEOHSS= F HSSINI=READH
  472. HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
  473. QMTOLN= 0.0E+00 USRDEX= F
  474. POSNEO= F POSPRP= F
  475. NEONCI= F LOCORB= 0
  476.  
  477. $CONTRL OPTIONS
  478. ---------------
  479. SCFTYP=RHF RUNTYP=SADPOINT EXETYP=RUN
  480. MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
  481. DFTTYP=NONE TDDFT =NONE
  482. MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
  483. PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
  484. ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
  485. PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
  486. NPRINT= 7 IREST = 0 GEOM =INPUT
  487. NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
  488. INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
  489.  
  490. $SYSTEM OPTIONS
  491. ---------------
  492. REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
  493. DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
  494. MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
  495. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
  496. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
  497. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
  498. MXSEQ2= 300 MXSEQ3= 150
  499.  
  500. ----------------
  501. PROPERTIES INPUT
  502. ----------------
  503.  
  504. MOMENTS FIELD POTENTIAL DENSITY
  505. IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
  506. WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
  507. OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
  508. IEMINT= 0 IEFINT= 0 IEDINT= 0
  509. MORB = 0
  510. EXTRAPOLATION IN EFFECT
  511. SOSCF IN EFFECT
  512. ORBITAL PRINTING OPTION: NPREO= 1 31 2 1
  513.  
  514. -------------------------------
  515. INTEGRAL TRANSFORMATION OPTIONS
  516. -------------------------------
  517. NWORD = 0
  518. CUTOFF = 1.0E-09 MPTRAN = 0
  519. DIRTRF = F AOINTS =DUP
  520.  
  521. ----------------------
  522. INTEGRAL INPUT OPTIONS
  523. ----------------------
  524. NOPK = 1 NORDER= 0 SCHWRZ= T
  525.  
  526. ------------------------------------------
  527. THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
  528. ------------------------------------------
  529.  
  530. DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
  531. A = 31
  532.  
  533. ..... DONE SETTING UP THE RUN .....
  534. STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  535. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
  536.  
  537.  
  538. -----------------------------
  539. STATIONARY POINT LOCATION RUN
  540. -----------------------------
  541.  
  542. OBTAINING INITIAL HESSIAN, HESS=READ
  543. ***** ERROR, YOU DID NOT SUPPLY A $HESS GROUP.
  544. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Jul 27 11:03:40 2016
  545. 580000 WORDS OF DYNAMIC MEMORY USED
  546. STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  547. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
  548.  
  549. job aborted:
  550. [ranks] message
  551.  
  552. [0] process exited without calling finalize
  553.  
  554. [1] terminated
  555.  
  556. ---- error analysis -----
  557.  
  558. [0] on Starless-PC
  559. C:\gamess.64\gamess.13-64.pgi.linux.blas.exe ended prematurely and may have crashed. exit code 0xc0000409
  560.  
  561. ---- error analysis -----
  562. Disk usage (in bytes)
  563. ========================================
  564. 27/07/2016 11:03 543 sulphuric_acid.F05
  565. 27/07/2016 11:03 0 sulphuric_acid.F08
  566. 27/07/2016 11:03 948.880 sulphuric_acid.F10
  567. 27/07/2016 11:03 15.882 sulphuric_acid.GMS.ENV
  568. 27/07/2016 11:03 104 sulphuric_acid.processes.mpd
  569. ----------------------------------------
  570. Local date and time
  571. ========================================
  572. 27/07/2016 - 11:03:48,20
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