****************************************************** *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) * ****************************************************** Intel Core2/ Win32 Firefly version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 15, Stepping 10 CPU Brand String : Intel(R) Core(TM)2 Duo CPU T7300 @ 2.00GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, MWAIT, EM64T Data cache size : L1 32 KB, L2 4096 KB, L3 0 KB max # of cores/package : 2 max # of threads/package : 2 max cache sharing level : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS EXECUTION OF FIREFLY BEGUN 18:25:02 LT 10-DEC-2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! ================================================================ INPUT CARD>! Input file for FireFly INPUT CARD>! ================================================================ INPUT CARD> $SYSTEM MWORDS=20 $END INPUT CARD> $SYSTEM TIMLIM=4320 $END INPUT CARD> $CONTRL RUNTYP=Optimize $END INPUT CARD> $STATPT OptTol=1e-5 NStep=500 $END INPUT CARD> $CONTRL SCFTYP=RHF $END INPUT CARD> $CONTRL MAXIT=200 $END INPUT CARD> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 $END INPUT CARD> $CONTRL DFTTYP=B3LYP1 $END INPUT CARD> $CONTRL EXETYP=CHECK $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 $END INPUT CARD> $BASIS NDFUNC=1 NPFUNC=1 $END INPUT CARD> $BASIS DIFFSP=.TRUE. elneg(1)=7,8 $END INPUT CARD> $GUESS PRTMO=.TRUE. $END INPUT CARD> $SCF DIRSCF=.F. DIIS=.T. SOSCF=.F. NCONV=6 $END INPUT CARD> $DATA INPUT CARD>Molecule specification INPUT CARD>C1 INPUT CARD>N 7.000000 -4.825500 1.712000 0.232300 INPUT CARD>C 6.000000 -3.425100 1.631800 0.192800 INPUT CARD>H 1.000000 -5.327200 2.405100 -0.300100 INPUT CARD>H 1.000000 -5.272000 1.452100 1.105100 INPUT CARD>O 8.000000 -2.770100 1.077300 1.054600 INPUT CARD>N 7.000000 -2.781800 2.338400 -0.910100 INPUT CARD>H 1.000000 -3.235000 2.258100 -1.829900 INPUT CARD> N31 6 INPUT CARD> S 1 INPUT CARD> 1 0.0360000000 1.00000000 INPUT CARD> P 1 INPUT CARD> 1 1.1000000000 1.00000000 INPUT CARD>O 8.000000 -1.501100 1.796600 -1.149800 INPUT CARD>H 1.000000 -0.969500 1.994400 -0.301800 INPUT CARD> N31 6 INPUT CARD> S 1 INPUT CARD> 1 0.0360000000 1.00000000 INPUT CARD> P 1 INPUT CARD> 1 1.1000000000 1.00000000 INPUT CARD> $END CHECK SHOWS $CONTRL GROUP SYNTAX IS OK CHECK SHOWS $SYSTEM GROUP SYNTAX IS OK CHECK SHOWS $MPI GROUP INPUT IS NOT PRESENT 20000000 WORDS OF MEMORY AVAILABLE CHECK SHOWS $SMP GROUP INPUT IS NOT PRESENT Using processor-specific dynamic link DGEMM library code. Creating thread pool to serve up to 128 threads. CHECK SHOWS $LICENSE GROUP INPUT IS NOT PRESENT CHECK SHOWS $MOORTH GROUP INPUT IS NOT PRESENT CHECK SHOWS $BASIS GROUP SYNTAX IS OK BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- Molecule specification THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 -9.1188727538 3.2352108910 0.4389833469 C 6.0 -6.4725004805 3.0836548668 0.3643391704 H 1.0 -10.0669482818 4.5449799731 -0.5671067689 H 1.0 -9.9626354073 2.7440711068 2.0883361890 O 8.0 -5.2347299586 2.0358018066 1.9929050267 N 7.0 -5.2568397526 4.4189352497 -1.7198396214 H 1.0 -6.1132635703 4.2671902529 -3.4580095849 N31 6.0 0.0000000000 0.0000000000 0.0000000000 S 1.0 0.0000000000 0.0000000000 0.0000000000 1 0.0 1.8897259877 0.0000000000 0.0000000000 P 1.0 0.0000000000 0.0000000000 0.0000000000 1 1.1 1.8897259877 0.0000000000 0.0000000000 O 8.0 -2.8366676802 3.3950817095 -2.1728069407 H 1.0 -1.8320893451 3.7688695099 -0.5703193031 N31 6.0 0.0000000000 0.0000000000 0.0000000000 S 1.0 0.0000000000 0.0000000000 0.0000000000 1 0.0 1.8897259877 0.0000000000 0.0000000000 P 1.0 0.0000000000 0.0000000000 0.0000000000 1 1.1 1.8897259877 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ N C H H 1 N 0.0000000 1.4032507 * 1.0077402 * 1.0142436 * 2 C 1.4032507 * 0.0000000 2.1116173 * 2.0677580 * 3 H 1.0077402 * 2.1116173 * 0.0000000 1.6987769 * 4 H 1.0142436 * 2.0677580 * 1.6987769 * 0.0000000 5 O 2.3029743 * 1.2162214 * 3.1838696 2.5303219 * 6 N 2.4236676 * 1.4592830 * 2.6183220 * 3.3238013 7 H 2.6609367 * 2.1259598 * 2.5959965 * 3.6624077 8 N31 5.1254617 3.7988489 5.8526597 5.5788730 9 S 5.1254617 3.7988489 5.8526597 5.5788730 10 1 6.0762947 4.7203234 6.7755462 6.5320613 11 P 5.1254617 3.7988489 5.8526597 5.5788730 12 1 6.0762947 4.7203234 6.7755462 6.5320613 13 O 3.6012488 2.3519162 * 3.9662707 4.4071466 14 H 3.9030435 2.5310234 * 4.3770112 4.5590529 15 N31 5.1254617 3.7988489 5.8526597 5.5788730 16 S 5.1254617 3.7988489 5.8526597 5.5788730 17 1 6.0762947 4.7203234 6.7755462 6.5320613 18 P 5.1254617 3.7988489 5.8526597 5.5788730 19 1 6.0762947 4.7203234 6.7755462 6.5320613 O N H N31 1 N 2.3029743 * 2.4236676 * 2.6609367 * 5.1254617 2 C 1.2162214 * 1.4592830 * 2.1259598 * 3.7988489 3 H 3.1838696 2.6183220 * 2.5959965 * 5.8526597 4 H 2.5303219 * 3.3238013 3.6624077 5.5788730 5 O 0.0000000 2.3346426 * 3.1513110 3.1537613 6 N 2.3346426 * 0.0000000 1.0285283 * 3.7463059 7 H 3.1513110 1.0285283 * 0.0000000 4.3488820 8 N31 3.1537613 3.7463059 4.3488820 0.0000000 9 S 3.1537613 3.7463059 4.3488820 0.0000000 * 10 1 4.0603461 4.5385469 5.1364165 1.0000000 * 11 P 3.1537613 3.7463059 4.3488820 0.0000000 * 12 1 4.0603461 4.5385469 5.1364165 1.0000000 * 13 O 2.6433185 * 1.4110974 * 1.9188349 * 2.6082777 * 14 H 2.4337325 * 1.9423687 * 2.7453811 * 2.2380002 * 15 N31 3.1537613 3.7463059 4.3488820 0.0000000 * 16 S 3.1537613 3.7463059 4.3488820 0.0000000 * 17 1 4.0603461 4.5385469 5.1364165 1.0000000 * 18 P 3.1537613 3.7463059 4.3488820 0.0000000 * 19 1 4.0603461 4.5385469 5.1364165 1.0000000 * S 1 P 1 1 N 5.1254617 6.0762947 5.1254617 6.0762947 2 C 3.7988489 4.7203234 3.7988489 4.7203234 3 H 5.8526597 6.7755462 5.8526597 6.7755462 4 H 5.5788730 6.5320613 5.5788730 6.5320613 5 O 3.1537613 4.0603461 3.1537613 4.0603461 6 N 3.7463059 4.5385469 3.7463059 4.5385469 7 H 4.3488820 5.1364165 4.3488820 5.1364165 8 N31 0.0000000 * 1.0000000 * 0.0000000 * 1.0000000 * 9 S 0.0000000 1.0000000 * 0.0000000 * 1.0000000 * 10 1 1.0000000 * 0.0000000 1.0000000 * 0.0000000 * 11 P 0.0000000 * 1.0000000 * 0.0000000 1.0000000 * 12 1 1.0000000 * 0.0000000 * 1.0000000 * 0.0000000 13 O 2.6082777 * 3.2871436 2.6082777 * 3.2871436 14 H 2.2380002 * 2.8191568 * 2.2380002 * 2.8191568 * 15 N31 0.0000000 * 1.0000000 * 0.0000000 * 1.0000000 * 16 S 0.0000000 * 1.0000000 * 0.0000000 * 1.0000000 * 17 1 1.0000000 * 0.0000000 * 1.0000000 * 0.0000000 * 18 P 0.0000000 * 1.0000000 * 0.0000000 * 1.0000000 * 19 1 1.0000000 * 0.0000000 * 1.0000000 * 0.0000000 * O H N31 S 1 N 3.6012488 3.9030435 5.1254617 5.1254617 2 C 2.3519162 * 2.5310234 * 3.7988489 3.7988489 3 H 3.9662707 4.3770112 5.8526597 5.8526597 4 H 4.4071466 4.5590529 5.5788730 5.5788730 5 O 2.6433185 * 2.4337325 * 3.1537613 3.1537613 6 N 1.4110974 * 1.9423687 * 3.7463059 3.7463059 7 H 1.9188349 * 2.7453811 * 4.3488820 4.3488820 8 N31 2.6082777 * 2.2380002 * 0.0000000 * 0.0000000 * 9 S 2.6082777 * 2.2380002 * 0.0000000 * 0.0000000 * 10 1 3.2871436 2.8191568 * 1.0000000 * 1.0000000 * 11 P 2.6082777 * 2.2380002 * 0.0000000 * 0.0000000 * 12 1 3.2871436 2.8191568 * 1.0000000 * 1.0000000 * 13 O 0.0000000 1.0202095 * 2.6082777 * 2.6082777 * 14 H 1.0202095 * 0.0000000 2.2380002 * 2.2380002 * 15 N31 2.6082777 * 2.2380002 * 0.0000000 0.0000000 * 16 S 2.6082777 * 2.2380002 * 0.0000000 * 0.0000000 17 1 3.2871436 2.8191568 * 1.0000000 * 1.0000000 * 18 P 2.6082777 * 2.2380002 * 0.0000000 * 0.0000000 * 19 1 3.2871436 2.8191568 * 1.0000000 * 1.0000000 * 1 P 1 1 N 6.0762947 5.1254617 6.0762947 2 C 4.7203234 3.7988489 4.7203234 3 H 6.7755462 5.8526597 6.7755462 4 H 6.5320613 5.5788730 6.5320613 5 O 4.0603461 3.1537613 4.0603461 6 N 4.5385469 3.7463059 4.5385469 7 H 5.1364165 4.3488820 5.1364165 8 N31 1.0000000 * 0.0000000 * 1.0000000 * 9 S 1.0000000 * 0.0000000 * 1.0000000 * 10 1 0.0000000 * 1.0000000 * 0.0000000 * 11 P 1.0000000 * 0.0000000 * 1.0000000 * 12 1 0.0000000 * 1.0000000 * 0.0000000 * 13 O 3.2871436 2.6082777 * 3.2871436 14 H 2.8191568 * 2.2380002 * 2.8191568 * 15 N31 1.0000000 * 0.0000000 * 1.0000000 * 16 S 1.0000000 * 0.0000000 * 1.0000000 * 17 1 0.0000000 1.0000000 * 0.0000000 * 18 P 1.0000000 * 0.0000000 1.0000000 * 19 1 0.0000000 * 1.0000000 * 0.0000000 * ... LESS THAN 3.000 **** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 0.00% 197400 WORDS OF DYNAMIC MEMORY USED EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 18:25:02 LT 10-DEC-2010