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avogadro-gamesss 2

Jul 27th, 2016
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  1. ******************************************************
  2. * GAMESS VERSION = 1 MAY 2013 (R1) *
  3. * FROM IOWA STATE UNIVERSITY *
  4. * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
  5. * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
  6. * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
  7. * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
  8. * J.COMPUT.CHEM. 14, 1347-1363(1993) *
  9. *************** 64 BIT WINDOWS VERSION ***************
  10.  
  11. SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
  12. AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
  13. CONTRIBUTIONS TO THE CODE:
  14. IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
  15. ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
  16. BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
  17. ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
  18. MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
  19. NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
  20. SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
  21. JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
  22. TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
  23.  
  24. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
  25. IOWA STATE UNIVERSITY:
  26. JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
  27. UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
  28. TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
  29. KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
  30. UNIVERSITY OF AARHUS: FRANK JENSEN
  31. UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
  32. NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
  33. UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
  34. UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
  35. UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
  36. UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
  37. MIE UNIVERSITY: HIROAKI UMEDA
  38. MICHIGAN STATE UNIVERSITY:
  39. KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
  40. WEI LI, PIOTR PIECUCH
  41. UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
  42. FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
  43. OLIVIER QUINET, BENOIT CHAMPAGNE
  44. UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
  45. INSTITUTE FOR MOLECULAR SCIENCE:
  46. KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
  47. UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
  48. KYUSHU UNIVERSITY:
  49. HARUYUKI NAKANO,
  50. FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
  51. HIROTOSHI MORI AND EISAKU MIYOSHI
  52. PENNSYLVANIA STATE UNIVERSITY:
  53. TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
  54. SHARON HAMMES-SCHIFFER
  55. WASEDA UNIVERSITY:
  56. MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
  57. TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
  58. NANJING UNIVERSITY: SHUHUA LI
  59. UNIVERSITY OF NEBRASKA:
  60. PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
  61. UNIVERSITY OF ZURICH:
  62. ROBERTO PEVERATI, KIM BALDRIDGE
  63. N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
  64. MARIA BARYSZ
  65.  
  66. EXECUTION OF GAMESS BEGUN Wed Jul 27 12:23:49 2016
  67.  
  68. ECHO OF THE FIRST FEW INPUT CARDS -
  69. INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
  70. INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
  71. INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
  72. INPUT CARD> $STATPT OPTTOL=0,0001 NSTEP=20 $END
  73. INPUT CARD>
  74. INPUT CARD> $DATA
  75. INPUT CARD>Title
  76. INPUT CARD>C1
  77. INPUT CARD>S 16.0 -3.61564 3.32108 0.04978
  78. INPUT CARD>O 8.0 -4.51377 4.03518 -0.82228
  79. INPUT CARD>O 8.0 -2.75016 3.96121 1.00661
  80. INPUT CARD>O 8.0 -2.67033 2.39549 -0.85711
  81. INPUT CARD>O 8.0 -4.49699 2.21900 0.81326
  82. INPUT CARD>H 1.0 -5.20320 1.93219 0.19859
  83. INPUT CARD>H 1.0 -1.81232 2.32072 -0.38885
  84. INPUT CARD> $END
  85. 1000000 WORDS OF MEMORY AVAILABLE
  86.  
  87. BASIS OPTIONS
  88. -------------
  89. GBASIS=STO IGAUSS= 3 POLAR=NONE
  90. NDFUNC= 0 NFFUNC= 0 DIFFSP= F
  91. NPFUNC= 0 DIFFS= F BASNAM=
  92.  
  93.  
  94. RUN TITLE
  95. ---------
  96. Title
  97.  
  98. THE POINT GROUP OF THE MOLECULE IS C1
  99. THE ORDER OF THE PRINCIPAL AXIS IS 0
  100.  
  101. ATOM ATOMIC COORDINATES (BOHR)
  102. CHARGE X Y Z
  103. S 16.0 -6.8325688702 6.2759311833 0.0940705597
  104. O 8.0 -8.5297884716 7.6253845111 -1.5538838852
  105. O 8.0 -5.1970488224 7.4856014798 1.9022170765
  106. O 8.0 -5.0461919968 4.5268197063 -1.6197030413
  107. O 8.0 -8.4980788695 4.1933019668 1.5368385568
  108. H 1.0 -9.8326222593 3.6513096562 0.3752806839
  109. H 1.0 -3.4247882021 4.3855248942 -0.7348199503
  110.  
  111. INTERNUCLEAR DISTANCES (ANGS.)
  112. ------------------------------
  113.  
  114. 1 S 2 O 3 O 4 O 5 O
  115.  
  116. 1 S 0.0000000 1.4412026 * 1.4402589 * 1.6039879 * 1.6044500 *
  117. 2 O 1.4412026 * 0.0000000 2.5417770 * 2.4674010 * 2.4441322 *
  118. 3 O 1.4402589 * 2.5417770 * 0.0000000 2.4354269 * 2.4746909 *
  119. 4 O 1.6039879 * 2.4674010 * 2.4354269 * 0.0000000 2.4815260 *
  120. 5 O 1.6044500 * 2.4441322 * 2.4746909 * 2.4815260 * 0.0000000
  121. 6 H 2.1145937 * 2.4372231 * 3.2843909 2.7829085 * 0.9791893 *
  122. 7 H 2.1083357 * 3.2287872 2.3490551 * 0.9803260 * 2.9432751 *
  123.  
  124. 6 H 7 H
  125.  
  126. 1 S 2.1145937 * 2.1083357 *
  127. 2 O 2.4372231 * 3.2287872
  128. 3 O 3.2843909 2.3490551 *
  129. 4 O 2.7829085 * 0.9803260 *
  130. 5 O 0.9791893 * 2.9432751 *
  131. 6 H 0.0000000 3.4632511
  132. 7 H 3.4632511 0.0000000
  133.  
  134. * ... LESS THAN 3.000
  135.  
  136.  
  137. ATOMIC BASIS SET
  138. ----------------
  139. THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
  140. THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
  141.  
  142. SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
  143.  
  144. S
  145.  
  146. 1 S 1 533.1257359 0.154328967295
  147. 1 S 2 97.1095183 0.535328142282
  148. 1 S 3 26.2816254 0.444634542185
  149.  
  150. 2 L 4 33.3297517 -0.099967229187 0.155916274999
  151. 2 L 5 7.7451175 0.399512826089 0.607683718598
  152. 2 L 6 2.5189526 0.700115468880 0.391957393099
  153.  
  154. 3 L 7 1.7985832 -0.219620369005 0.010587604289
  155. 3 L 8 0.5018001 0.225595433605 0.595167005266
  156. 3 L 9 0.1964012 0.900398426019 0.462001011973
  157.  
  158. O
  159.  
  160. 4 S 10 130.7093214 0.154328967295
  161. 4 S 11 23.8088661 0.535328142282
  162. 4 S 12 6.4436083 0.444634542185
  163.  
  164. 5 L 13 5.0331513 -0.099967229187 0.155916274999
  165. 5 L 14 1.1695961 0.399512826089 0.607683718598
  166. 5 L 15 0.3803890 0.700115468880 0.391957393099
  167.  
  168. O
  169.  
  170. 6 S 16 130.7093214 0.154328967295
  171. 6 S 17 23.8088661 0.535328142282
  172. 6 S 18 6.4436083 0.444634542185
  173.  
  174. 7 L 19 5.0331513 -0.099967229187 0.155916274999
  175. 7 L 20 1.1695961 0.399512826089 0.607683718598
  176. 7 L 21 0.3803890 0.700115468880 0.391957393099
  177.  
  178. O
  179.  
  180. 8 S 22 130.7093214 0.154328967295
  181. 8 S 23 23.8088661 0.535328142282
  182. 8 S 24 6.4436083 0.444634542185
  183.  
  184. 9 L 25 5.0331513 -0.099967229187 0.155916274999
  185. 9 L 26 1.1695961 0.399512826089 0.607683718598
  186. 9 L 27 0.3803890 0.700115468880 0.391957393099
  187.  
  188. O
  189.  
  190. 10 S 28 130.7093214 0.154328967295
  191. 10 S 29 23.8088661 0.535328142282
  192. 10 S 30 6.4436083 0.444634542185
  193.  
  194. 11 L 31 5.0331513 -0.099967229187 0.155916274999
  195. 11 L 32 1.1695961 0.399512826089 0.607683718598
  196. 11 L 33 0.3803890 0.700115468880 0.391957393099
  197.  
  198. H
  199.  
  200. 12 S 34 3.4252509 0.154328967295
  201. 12 S 35 0.6239137 0.535328142282
  202. 12 S 36 0.1688554 0.444634542185
  203.  
  204. H
  205.  
  206. 13 S 37 3.4252509 0.154328967295
  207. 13 S 38 0.6239137 0.535328142282
  208. 13 S 39 0.1688554 0.444634542185
  209.  
  210. TOTAL NUMBER OF BASIS SET SHELLS = 13
  211. NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31
  212. NUMBER OF ELECTRONS = 50
  213. CHARGE OF MOLECULE = 0
  214. SPIN MULTIPLICITY = 1
  215. NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25
  216. NUMBER OF OCCUPIED ORBITALS (BETA ) = 25
  217. TOTAL NUMBER OF ATOMS = 7
  218. THE NUCLEAR REPULSION ENERGY IS 286.5333958212
  219.  
  220. $NEO OPTIONS
  221. ------------
  222. NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
  223. NEOCI =NONE NUMULT= 2 NUCST = 1
  224. NAUXNB= 0 VNUCEX= F NUCOPT= F
  225. NTAUXB= 0 NEOHSS= F HSSINI=READH
  226. HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
  227. QMTOLN= 0.0E+00 USRDEX= F
  228. POSNEO= F POSPRP= F
  229. NEONCI= F LOCORB= 0
  230.  
  231. $CONTRL OPTIONS
  232. ---------------
  233. SCFTYP=RHF RUNTYP=SADPOINT EXETYP=RUN
  234. MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
  235. DFTTYP=NONE TDDFT =NONE
  236. MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
  237. PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
  238. ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
  239. PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
  240. NPRINT= 7 IREST = 0 GEOM =INPUT
  241. NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
  242. INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
  243.  
  244. $SYSTEM OPTIONS
  245. ---------------
  246. REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
  247. DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
  248. MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
  249. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
  250. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
  251. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
  252. MXSEQ2= 300 MXSEQ3= 150
  253.  
  254. CONSTANT LIST TOO LONG
  255. **** ERROR READING INPUT GROUP $STATPT *****
  256. THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
  257. $STATPT OPTTOL=0,0001 NSTEP=20 $END
  258. X
  259. THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
  260. METHOD UPHESS NSTEP NNEG IFOLOW DXMAX
  261. RMIN RMAX RLIM RESTAR HESS OPTTOL
  262. IHREP HSSEND IFREEZ NPRT NPUN PURIFY
  263. ITBMAT MOVIE TRUPD TRMAX TRMIN STPT
  264. STSTEP PROJCT IFCART NPRTHS KDIAGH IACTAT
  265. IHMCON FHMCON SHMCON
  266. TROUBLE INTERPRETING $STATPT
  267.  
  268. ----------------
  269. PROPERTIES INPUT
  270. ----------------
  271.  
  272. MOMENTS FIELD POTENTIAL DENSITY
  273. IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
  274. WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
  275. OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
  276. IEMINT= 0 IEFINT= 0 IEDINT= 0
  277. MORB = 0
  278. EXTRAPOLATION IN EFFECT
  279. SOSCF IN EFFECT
  280. ORBITAL PRINTING OPTION: NPREO= 1 31 2 1
  281.  
  282. -------------------------------
  283. INTEGRAL TRANSFORMATION OPTIONS
  284. -------------------------------
  285. NWORD = 0
  286. CUTOFF = 1.0E-09 MPTRAN = 0
  287. DIRTRF = F AOINTS =DUP
  288.  
  289. ----------------------
  290. INTEGRAL INPUT OPTIONS
  291. ----------------------
  292. NOPK = 1 NORDER= 0 SCHWRZ= T
  293.  
  294. ------------------------------------------
  295. THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
  296. ------------------------------------------
  297.  
  298. DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
  299. A = 31
  300.  
  301. ..... DONE SETTING UP THE RUN .....
  302. STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  303. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
  304.  
  305.  
  306. -----------------------------
  307. STATIONARY POINT LOCATION RUN
  308. -----------------------------
  309.  
  310.  
  311. CONSTANT LIST TOO LONG
  312. **** ERROR READING INPUT GROUP $STATPT *****
  313. THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
  314. $STATPT OPTTOL=0,0001 NSTEP=20 $END
  315. X
  316. THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
  317. METHOD UPHESS NSTEP NNEG IFOLOW DXMAX
  318. RMIN RMAX RLIM RESTAR HESS OPTTOL
  319. IHREP HSSEND IFREEZ NPRT NPUN PURIFY
  320. ITBMAT MOVIE TRUPD TRMAX TRMIN STPT
  321. STSTEP PROJCT IFCART NPRTHS KDIAGH IACTAT
  322. IHMCON FHMCON SHMCON
  323. TROUBLE INTERPRETING $STATPT
  324. OBTAINING INITIAL HESSIAN, HESS=READ
  325. ***** ERROR, YOU DID NOT SUPPLY A $HESS GROUP.
  326. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Jul 27 12:23:49 2016
  327. 580000 WORDS OF DYNAMIC MEMORY USED
  328. STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
  329. TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
  330.  
  331. job aborted:
  332. [ranks] message
  333.  
  334. [0] process exited without calling finalize
  335.  
  336. [1] terminated
  337.  
  338. ---- error analysis -----
  339.  
  340. [0] on Starless-PC
  341. C:\gamess.64\gamess.13-64.pgi.linux.blas.exe ended prematurely and may have crashed. exit code 0xc0000409
  342.  
  343. ---- error analysis -----
  344. Disk usage (in bytes)
  345. ========================================
  346. 27/07/2016 12:22 545 sulphuric_acid.F05
  347. 27/07/2016 12:23 0 sulphuric_acid.F08
  348. 27/07/2016 12:23 948.880 sulphuric_acid.F10
  349. 27/07/2016 12:23 15.883 sulphuric_acid.GMS.ENV
  350. 27/07/2016 12:23 104 sulphuric_acid.processes.mpd
  351. ----------------------------------------
  352. Local date and time
  353. ========================================
  354. 27/07/2016 - 12:23:57,48
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