****************************************************** *Firefly (PC GAMESS) version 7.1.G, build number 5618* * Compiled on Thursday, 26-11-2009, 20:43:46 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2009 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, * * GAMESS (US) VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * 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) * ****************************************************** Pentium 4 / Linux Firefly version running under Linux. Running on Intel CPU: Brand ID 9, Family 15, Model 2, Stepping 5 CPU Brand String : Intel(R) Pentium(R) 4 CPU 3.40GHz CPU Features : CMOV, MMX, SSE, SSE2, HTT, CID Data cache size : L1 8 KB, L2 512 KB, L3 2048 KB max # of threads/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (MPICH) RUNNING IN SERIAL MODE USING SINGLE PROCESS EXECUTION OF FIREFLY BEGUN 19:15:50 LT 13-DEC-1903 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>#NAME: Leira Ruth A. Fulgueras INPUT CARD>#open shell optimization for CH3 INPUT CARD> $CONTRL ICHARG=0 MULT=2 RUNTYP=Optimize SCFTYP=UHF INPUT CARD> EXETYP=Run MPLEVL=2 COORD=cart MAXIT=100 INPUT CARD> DFTTYP=None ECP=None INTTYP=POPLE LOCAL=NONE INPUT CARD> MOLPLT=.T. PLTORB=.T. AIMPAC=.F. NOSYM=0 INPUT CARD> $END INPUT CARD> $SYSTEM TIMLIM=600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 INPUT CARD> NFFUNC=0 DIFFSP=.F. DIFFS=.F. INPUT CARD> $END INPUT CARD> $SCF DAMP=.false. DEM=.false. DIIS=.false. DIRSCF=.true. INPUT CARD> EXTRAP=.true. RSTRCT=.false. SHIFT=.false. SOSCF=.true. INPUT CARD> $END INPUT CARD> $CUBE CUBE=.T. MESH=COARSE INPUT CARD> $END INPUT CARD> $STATPT METHOD=GDIIS NSTEP=200 hssend=.t. nprt=-2 PURIFY=.t. INPUT CARD> $END INPUT CARD> $FORCE TEMP=298.15 INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL INPUT CARD> $END INPUT CARD> $DATA INPUT CARD>CH3 INPUT CARD>C1 INPUT CARD>C 6.000000 -0.000004 0.000004 -0.000125 INPUT CARD>H 1.000000 -0.775777 -0.740656 0.000626 INPUT CARD>H 1.000000 1.029320 -0.301520 0.000626 INPUT CARD>H 1.000000 -0.253533 1.042166 0.000626 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE Warning: running without fastdiag runtime extension! Warning: HTT is enabled, bitmask of physically unique cores is 0x00000002 SMT aware parts of program will use 2 threads. Creating thread pool to serve up to 128 threads. BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- CH3 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 1.739 IYY= 1.739 IZZ= 3.478 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000028207 -0.0000027567 -0.0002856109 H 1.0 1.4498449703 1.4163706519 0.0011335738 H 1.0 -1.9515473921 0.5474386242 0.0011335541 H 1.0 0.5016688357 -1.9637764521 0.0011335921 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C H H H 1 C 0.0000000 1.0725677 * 1.0725788 * 1.0725573 * 2 H 1.0725677 * 0.0000000 1.8577448 * 1.8577387 * 3 H 1.0725788 * 1.8577448 * 0.0000000 1.8577416 * 4 H 1.0725573 * 1.8577387 * 1.8577416 * 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 PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 3047.524880 0.536345 ( 0.001835) 1 S 2 457.369518 0.989452 ( 0.014037) 1 S 3 103.948685 1.597283 ( 0.068843) 1 S 4 29.210155 2.079187 ( 0.232184) 1 S 5 9.286663 1.774174 ( 0.467941) 1 S 6 3.163927 0.612580 ( 0.362312) 2 L 7 7.868272 -0.399556 ( -0.119332) 1.296082 ( 0.068999) 2 L 8 1.881289 -0.184155 ( -0.160854) 0.993754 ( 0.316424) 2 L 9 0.544249 0.516390 ( 1.143456) 0.495953 ( 0.744308) 3 L 10 0.168714 0.187618 ( 1.000000) 0.154128 ( 1.000000) 4 D 11 0.800000 1.113825 ( 1.000000) H 5 S 12 18.731137 0.214935 ( 0.033495) 5 S 13 2.825394 0.364571 ( 0.234727) 5 S 14 0.640122 0.415051 ( 0.813757) 6 S 15 0.161278 0.181381 ( 1.000000) H 7 S 16 18.731137 0.214935 ( 0.033495) 7 S 17 2.825394 0.364571 ( 0.234727) 7 S 18 0.640122 0.415051 ( 0.813757) 8 S 19 0.161278 0.181381 ( 1.000000) H 9 S 20 18.731137 0.214935 ( 0.033495) 9 S 21 2.825394 0.364571 ( 0.234727) 9 S 22 0.640122 0.415051 ( 0.813757) 10 S 23 0.161278 0.181381 ( 1.000000) TOTAL NUMBER OF SHELLS = 10 TOTAL NUMBER OF BASIS FUNCTIONS = 21 NUMBER OF ELECTRONS = 9 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 9.7352832561 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 2 LOCAL =NONE UNITS =ANGS MULT = 2 ICHARG= 0 MAXIT = 100 NPRINT= 7 IREST = 0 COORD =CART ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= T MOLPLT= T RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 1000000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP VISUALIZATION CUBE PARAMETERS (AU): STARTING X COORD: -7.620725 # OF X INCREMENTS: 43 X INCR. SIZE: 0.339984 STARTING Y COORD: -7.632954 # OF Y INCREMENTS: 43 Y INCR. SIZE: 0.339984 STARTING Z COORD: -5.669464 # OF Z INCREMENTS: 33 Z INCR. SIZE: 0.339984 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =CUBE WHERE =CUBE OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ----------------------- MP2 CONTROL INFORMATION ----------------------- NCORE = 1 CUTOFF = 1.00E-09 LMOMP2 = F AOINTS = DUP METHOD = -2 NWORD = 0 MP2PRP = F DIRECT = F PACKAO = T MNRECL = 20000 SPARSE = AUTO OSPT = UMP *** ERROR *** GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS NUMBER OF CORE ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 4 NUMBER OF MOLECULAR ORBITALS = 21 NUMBER OF BASIS FUNCTIONS = 21 CPU TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 83.43%, TOTAL = 100.00% 197298 WORDS OF DYNAMIC MEMORY USED EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 19:15:50 LT 13-DEC-1903