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- ******************************************************
- * GAMESS VERSION = 1 MAY 2013 (R1) *
- * FROM IOWA STATE UNIVERSITY *
- * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
- * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
- * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
- * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
- * J.COMPUT.CHEM. 14, 1347-1363(1993) *
- *************** 64 BIT WINDOWS VERSION ***************
- SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
- AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
- CONTRIBUTIONS TO THE CODE:
- IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
- ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
- BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
- ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
- MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
- NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
- SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
- JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
- TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
- ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
- IOWA STATE UNIVERSITY:
- JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
- UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
- TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
- KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
- UNIVERSITY OF AARHUS: FRANK JENSEN
- UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
- NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
- UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
- UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
- UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
- UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
- MIE UNIVERSITY: HIROAKI UMEDA
- MICHIGAN STATE UNIVERSITY:
- KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
- WEI LI, PIOTR PIECUCH
- UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
- FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
- OLIVIER QUINET, BENOIT CHAMPAGNE
- UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
- INSTITUTE FOR MOLECULAR SCIENCE:
- KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
- UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
- KYUSHU UNIVERSITY:
- HARUYUKI NAKANO,
- FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
- HIROTOSHI MORI AND EISAKU MIYOSHI
- PENNSYLVANIA STATE UNIVERSITY:
- TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
- SHARON HAMMES-SCHIFFER
- WASEDA UNIVERSITY:
- MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
- TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
- NANJING UNIVERSITY: SHUHUA LI
- UNIVERSITY OF NEBRASKA:
- PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
- UNIVERSITY OF ZURICH:
- ROBERTO PEVERATI, KIM BALDRIDGE
- N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
- MARIA BARYSZ
- EXECUTION OF GAMESS BEGUN Wed Jul 27 12:23:49 2016
- ECHO OF THE FIRST FEW INPUT CARDS -
- INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro
- INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
- INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=SADPOINT $END
- INPUT CARD> $STATPT OPTTOL=0,0001 NSTEP=20 $END
- INPUT CARD>
- INPUT CARD> $DATA
- INPUT CARD>Title
- INPUT CARD>C1
- INPUT CARD>S 16.0 -3.61564 3.32108 0.04978
- INPUT CARD>O 8.0 -4.51377 4.03518 -0.82228
- INPUT CARD>O 8.0 -2.75016 3.96121 1.00661
- INPUT CARD>O 8.0 -2.67033 2.39549 -0.85711
- INPUT CARD>O 8.0 -4.49699 2.21900 0.81326
- INPUT CARD>H 1.0 -5.20320 1.93219 0.19859
- INPUT CARD>H 1.0 -1.81232 2.32072 -0.38885
- INPUT CARD> $END
- 1000000 WORDS OF MEMORY AVAILABLE
- BASIS OPTIONS
- -------------
- GBASIS=STO IGAUSS= 3 POLAR=NONE
- NDFUNC= 0 NFFUNC= 0 DIFFSP= F
- NPFUNC= 0 DIFFS= F BASNAM=
- RUN TITLE
- ---------
- Title
- THE POINT GROUP OF THE MOLECULE IS C1
- THE ORDER OF THE PRINCIPAL AXIS IS 0
- ATOM ATOMIC COORDINATES (BOHR)
- CHARGE X Y Z
- S 16.0 -6.8325688702 6.2759311833 0.0940705597
- O 8.0 -8.5297884716 7.6253845111 -1.5538838852
- O 8.0 -5.1970488224 7.4856014798 1.9022170765
- O 8.0 -5.0461919968 4.5268197063 -1.6197030413
- O 8.0 -8.4980788695 4.1933019668 1.5368385568
- H 1.0 -9.8326222593 3.6513096562 0.3752806839
- H 1.0 -3.4247882021 4.3855248942 -0.7348199503
- INTERNUCLEAR DISTANCES (ANGS.)
- ------------------------------
- 1 S 2 O 3 O 4 O 5 O
- 1 S 0.0000000 1.4412026 * 1.4402589 * 1.6039879 * 1.6044500 *
- 2 O 1.4412026 * 0.0000000 2.5417770 * 2.4674010 * 2.4441322 *
- 3 O 1.4402589 * 2.5417770 * 0.0000000 2.4354269 * 2.4746909 *
- 4 O 1.6039879 * 2.4674010 * 2.4354269 * 0.0000000 2.4815260 *
- 5 O 1.6044500 * 2.4441322 * 2.4746909 * 2.4815260 * 0.0000000
- 6 H 2.1145937 * 2.4372231 * 3.2843909 2.7829085 * 0.9791893 *
- 7 H 2.1083357 * 3.2287872 2.3490551 * 0.9803260 * 2.9432751 *
- 6 H 7 H
- 1 S 2.1145937 * 2.1083357 *
- 2 O 2.4372231 * 3.2287872
- 3 O 3.2843909 2.3490551 *
- 4 O 2.7829085 * 0.9803260 *
- 5 O 0.9791893 * 2.9432751 *
- 6 H 0.0000000 3.4632511
- 7 H 3.4632511 0.0000000
- * ... LESS THAN 3.000
- ATOMIC BASIS SET
- ----------------
- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
- THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
- SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
- S
- 1 S 1 533.1257359 0.154328967295
- 1 S 2 97.1095183 0.535328142282
- 1 S 3 26.2816254 0.444634542185
- 2 L 4 33.3297517 -0.099967229187 0.155916274999
- 2 L 5 7.7451175 0.399512826089 0.607683718598
- 2 L 6 2.5189526 0.700115468880 0.391957393099
- 3 L 7 1.7985832 -0.219620369005 0.010587604289
- 3 L 8 0.5018001 0.225595433605 0.595167005266
- 3 L 9 0.1964012 0.900398426019 0.462001011973
- O
- 4 S 10 130.7093214 0.154328967295
- 4 S 11 23.8088661 0.535328142282
- 4 S 12 6.4436083 0.444634542185
- 5 L 13 5.0331513 -0.099967229187 0.155916274999
- 5 L 14 1.1695961 0.399512826089 0.607683718598
- 5 L 15 0.3803890 0.700115468880 0.391957393099
- O
- 6 S 16 130.7093214 0.154328967295
- 6 S 17 23.8088661 0.535328142282
- 6 S 18 6.4436083 0.444634542185
- 7 L 19 5.0331513 -0.099967229187 0.155916274999
- 7 L 20 1.1695961 0.399512826089 0.607683718598
- 7 L 21 0.3803890 0.700115468880 0.391957393099
- O
- 8 S 22 130.7093214 0.154328967295
- 8 S 23 23.8088661 0.535328142282
- 8 S 24 6.4436083 0.444634542185
- 9 L 25 5.0331513 -0.099967229187 0.155916274999
- 9 L 26 1.1695961 0.399512826089 0.607683718598
- 9 L 27 0.3803890 0.700115468880 0.391957393099
- O
- 10 S 28 130.7093214 0.154328967295
- 10 S 29 23.8088661 0.535328142282
- 10 S 30 6.4436083 0.444634542185
- 11 L 31 5.0331513 -0.099967229187 0.155916274999
- 11 L 32 1.1695961 0.399512826089 0.607683718598
- 11 L 33 0.3803890 0.700115468880 0.391957393099
- H
- 12 S 34 3.4252509 0.154328967295
- 12 S 35 0.6239137 0.535328142282
- 12 S 36 0.1688554 0.444634542185
- H
- 13 S 37 3.4252509 0.154328967295
- 13 S 38 0.6239137 0.535328142282
- 13 S 39 0.1688554 0.444634542185
- TOTAL NUMBER OF BASIS SET SHELLS = 13
- NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31
- NUMBER OF ELECTRONS = 50
- CHARGE OF MOLECULE = 0
- SPIN MULTIPLICITY = 1
- NUMBER OF OCCUPIED ORBITALS (ALPHA) = 25
- NUMBER OF OCCUPIED ORBITALS (BETA ) = 25
- TOTAL NUMBER OF ATOMS = 7
- THE NUCLEAR REPULSION ENERGY IS 286.5333958212
- $NEO OPTIONS
- ------------
- NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE
- NEOCI =NONE NUMULT= 2 NUCST = 1
- NAUXNB= 0 VNUCEX= F NUCOPT= F
- NTAUXB= 0 NEOHSS= F HSSINI=READH
- HSSUPD=POWELLUP DIRNUC= F SYMNUC= F
- QMTOLN= 0.0E+00 USRDEX= F
- POSNEO= F POSPRP= F
- NEONCI= F LOCORB= 0
- $CONTRL OPTIONS
- ---------------
- SCFTYP=RHF RUNTYP=SADPOINT EXETYP=RUN
- MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
- DFTTYP=NONE TDDFT =NONE
- MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
- PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
- ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
- PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
- NPRINT= 7 IREST = 0 GEOM =INPUT
- NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
- INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
- $SYSTEM OPTIONS
- ---------------
- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
- DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
- MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
- TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
- TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
- PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
- MXSEQ2= 300 MXSEQ3= 150
- CONSTANT LIST TOO LONG
- **** ERROR READING INPUT GROUP $STATPT *****
- THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
- $STATPT OPTTOL=0,0001 NSTEP=20 $END
- X
- THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
- METHOD UPHESS NSTEP NNEG IFOLOW DXMAX
- RMIN RMAX RLIM RESTAR HESS OPTTOL
- IHREP HSSEND IFREEZ NPRT NPUN PURIFY
- ITBMAT MOVIE TRUPD TRMAX TRMIN STPT
- STSTEP PROJCT IFCART NPRTHS KDIAGH IACTAT
- IHMCON FHMCON SHMCON
- TROUBLE INTERPRETING $STATPT
- ----------------
- PROPERTIES INPUT
- ----------------
- MOMENTS FIELD POTENTIAL DENSITY
- IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
- WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
- OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
- IEMINT= 0 IEFINT= 0 IEDINT= 0
- MORB = 0
- EXTRAPOLATION IN EFFECT
- SOSCF IN EFFECT
- ORBITAL PRINTING OPTION: NPREO= 1 31 2 1
- -------------------------------
- INTEGRAL TRANSFORMATION OPTIONS
- -------------------------------
- NWORD = 0
- CUTOFF = 1.0E-09 MPTRAN = 0
- DIRTRF = F AOINTS =DUP
- ----------------------
- INTEGRAL INPUT OPTIONS
- ----------------------
- NOPK = 1 NORDER= 0 SCHWRZ= T
- ------------------------------------------
- THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
- ------------------------------------------
- DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
- A = 31
- ..... DONE SETTING UP THE RUN .....
- STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
- TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
- -----------------------------
- STATIONARY POINT LOCATION RUN
- -----------------------------
- CONSTANT LIST TOO LONG
- **** ERROR READING INPUT GROUP $STATPT *****
- THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
- $STATPT OPTTOL=0,0001 NSTEP=20 $END
- X
- THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
- METHOD UPHESS NSTEP NNEG IFOLOW DXMAX
- RMIN RMAX RLIM RESTAR HESS OPTTOL
- IHREP HSSEND IFREEZ NPRT NPUN PURIFY
- ITBMAT MOVIE TRUPD TRMAX TRMIN STPT
- STSTEP PROJCT IFCART NPRTHS KDIAGH IACTAT
- IHMCON FHMCON SHMCON
- TROUBLE INTERPRETING $STATPT
- OBTAINING INITIAL HESSIAN, HESS=READ
- ***** ERROR, YOU DID NOT SUPPLY A $HESS GROUP.
- EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Jul 27 12:23:49 2016
- 580000 WORDS OF DYNAMIC MEMORY USED
- STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
- TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01%
- job aborted:
- [ranks] message
- [0] process exited without calling finalize
- [1] terminated
- ---- error analysis -----
- [0] on Starless-PC
- C:\gamess.64\gamess.13-64.pgi.linux.blas.exe ended prematurely and may have crashed. exit code 0xc0000409
- ---- error analysis -----
- Disk usage (in bytes)
- ========================================
- 27/07/2016 12:22 545 sulphuric_acid.F05
- 27/07/2016 12:23 0 sulphuric_acid.F08
- 27/07/2016 12:23 948.880 sulphuric_acid.F10
- 27/07/2016 12:23 15.883 sulphuric_acid.GMS.ENV
- 27/07/2016 12:23 104 sulphuric_acid.processes.mpd
- ----------------------------------------
- Local date and time
- ========================================
- 27/07/2016 - 12:23:57,48
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