----- GAMESS execution script ----- This job is running on host at 月 1月 31 08:06:49 JST 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-ブロック 使用 使用可 使用% マウント位置 /dev/hda8 71695228 56 68053240 1% /work1 Initiating 1 compute processes to run job c6_gms Executable gamess.00.x will be run from directory /u1/pgm/gamess Working scratch directory on each host will be /work1/user/scr Running gamess.00.x on as compute process 0 Running gamess.00.x on as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 20 JUN 2002 (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) * ******************* PC-UNIX 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: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI EXECUTION OF GAMESS BEGUN Mon Jan 31 08:06:49 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=HESSIAN SCFTYP=RHF MULT=1 MAXIT=100 UNITS=ANGS $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=30 MEMDDI=10 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>H2O RHF/6-31G(D,P) FREQUENCY INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.0000000000 0.0000000000 0.0451657929 INPUT CARD> H 1.0 0.7529959671 0.0000000000 -0.5225828964 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- H2O RHF/6-31G(D,P) FREQUENCY THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.0853509726 H 1.0 -1.4229560477 0.0000000000 -0.9875384801 H 1.0 1.4229560477 0.0000000000 -0.9875384801 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9430490 * 0.9430490 * 2 H 0.9430490 * 0.0000000 1.5059919 * 3 H 0.9430490 * 1.5059919 * 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 COEFFICIENTS O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 8 S 12 18.7311370 0.033494604338 8 S 13 2.8253944 0.234726953484 8 S 14 0.6401217 0.813757326146 9 S 15 0.1612778 1.000000000000 10 P 16 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 10 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.3295314174 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =NONE RELWFN=NONE LOCAL =NONE ISPHER= -1 NOSYM = 0 MAXIT = 100 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 30000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 10 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 10000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. TIMLIM= 600000.0 SECONDS. COREFL=F KDIAG= 0 ---------------- 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 12 A2 = 2 B1 = 7 B2 = 4 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6979 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 60751 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2528 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 4470 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13899 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.3295314174 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 100 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 35125 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.767277918 -75.767277918 0.183256161 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.010921387 -0.243643469 0.069564238 0.047988732 3 2 0 -76.022518574 -0.011597186 0.029133882 0.012582869 4 3 0 -76.023588567 -0.001069993 0.003292423 0.001826133 5 4 0 -76.023610513 -0.000021946 0.002022653 0.000855015 6 5 0 -76.023614864 -0.000004351 0.000285725 0.000182531 7 6 0 -76.023615014 -0.000000150 0.000056363 0.000038926 8 7 0 -76.023615019 -0.000000005 0.000024838 0.000012109 9 8 0 -76.023615019 -0.000000001 0.000001798 0.000000924 10 9 0 -76.023615019 0.000000000 0.000000429 0.000000331 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0236150190 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5573 -1.3465 -0.7139 -0.5683 -0.4976 A1 A1 B1 A1 B2 1 O 1 S 0.994665 -0.210625 0.000000 -0.072599 0.000000 2 O 1 S 0.021212 0.471365 0.000000 0.161974 0.000000 3 O 1 X 0.000000 0.000000 0.502657 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.638049 5 O 1 Z -0.001552 -0.085763 0.000000 0.557010 0.000000 6 O 1 S 0.004287 0.418063 0.000000 0.336496 0.000000 7 O 1 X 0.000000 0.000000 0.272551 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.500508 9 O 1 Z 0.000193 -0.031480 0.000000 0.392725 0.000000 10 O 1 XX -0.003757 0.006107 0.000000 0.000948 0.000000 11 O 1 YY -0.003946 0.001333 0.000000 0.009842 0.000000 12 O 1 ZZ -0.003804 0.008117 0.000000 -0.037022 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 -0.033234 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.027592 16 H 2 S -0.000004 0.148360 -0.243567 -0.142986 0.000000 17 H 2 S -0.000340 0.012887 -0.127749 -0.087811 0.000000 18 H 2 X -0.000372 0.022034 -0.011607 -0.014912 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.020795 20 H 2 Z -0.000252 0.013411 -0.018916 0.006308 0.000000 21 H 3 S -0.000004 0.148360 0.243567 -0.142986 0.000000 22 H 3 S -0.000340 0.012887 0.127749 -0.087811 0.000000 23 H 3 X 0.000372 -0.022034 -0.011607 0.014912 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.020795 25 H 3 Z -0.000252 0.013411 0.018916 0.006308 0.000000 6 7 8 9 10 0.2153 0.3084 1.0169 1.0930 1.1346 A1 B1 B1 A1 A1 1 O 1 S -0.101677 0.000000 0.000000 0.051318 0.000728 2 O 1 S 0.053758 0.000000 0.000000 -0.016700 -0.873671 3 O 1 X 0.000000 0.325527 0.138979 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z -0.208224 0.000000 0.000000 0.609928 -0.519139 6 O 1 S 1.458355 0.000000 0.000000 -0.024933 1.530207 7 O 1 X 0.000000 0.869887 0.406731 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.504119 0.000000 0.000000 -0.474416 0.780927 10 O 1 XX -0.054527 0.000000 0.000000 0.345242 -0.196260 11 O 1 YY -0.074338 0.000000 0.000000 -0.106108 -0.361606 12 O 1 ZZ -0.044232 0.000000 0.000000 0.117747 -0.315007 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.039668 0.277349 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.052615 0.050622 0.767697 0.552528 0.486312 17 H 2 S -1.060568 1.443755 -0.577559 -0.487975 -0.398151 18 H 2 X -0.003855 0.016203 -0.055358 -0.203986 -0.011297 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 2 Z -0.001625 0.009188 -0.107344 -0.073178 0.028717 21 H 3 S -0.052615 -0.050622 -0.767697 0.552528 0.486312 22 H 3 S -1.060568 -1.443755 0.577559 -0.487975 -0.398151 23 H 3 X 0.003855 0.016203 -0.055358 0.203986 0.011297 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 3 Z -0.001625 -0.009188 0.107344 -0.073178 0.028717 11 12 13 14 15 1.1690 1.2955 1.4117 1.8025 1.8295 B2 B1 A1 A2 A1 1 O 1 S 0.000000 0.000000 -0.082134 0.000000 -0.028357 2 O 1 S 0.000000 0.000000 -1.411903 0.000000 -0.285804 3 O 1 X 0.000000 -0.868991 0.000000 0.000000 0.000000 4 O 1 Y -0.962344 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.000000 0.000000 0.413169 0.000000 0.035012 6 O 1 S 0.000000 0.000000 3.616349 0.000000 0.829758 7 O 1 X 0.000000 1.798763 0.000000 0.000000 0.000000 8 O 1 Y 1.044154 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 0.000000 -1.061190 0.000000 -0.473944 10 O 1 XX 0.000000 0.000000 -0.595885 0.000000 0.234997 11 O 1 YY 0.000000 0.000000 -0.313150 0.000000 0.277181 12 O 1 ZZ 0.000000 0.000000 -0.351206 0.000000 -0.787998 13 O 1 XY 0.000000 0.000000 0.000000 0.668952 0.000000 14 O 1 XZ 0.000000 -0.165308 0.000000 0.000000 0.000000 15 O 1 YZ -0.013811 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.000000 0.132761 -0.327424 0.000000 -0.228925 17 H 2 S 0.000000 0.998234 -0.805088 0.000000 -0.137228 18 H 2 X 0.000000 0.182257 0.001520 0.000000 -0.171591 19 H 2 Y -0.014834 0.000000 0.000000 -0.351398 0.000000 20 H 2 Z 0.000000 0.130543 -0.111855 0.000000 0.259597 21 H 3 S 0.000000 -0.132761 -0.327424 0.000000 -0.228925 22 H 3 S 0.000000 -0.998234 -0.805088 0.000000 -0.137228 23 H 3 X 0.000000 0.182257 -0.001520 0.000000 0.171591 24 H 3 Y -0.014834 0.000000 0.000000 0.351398 0.000000 25 H 3 Z 0.000000 -0.130543 -0.111855 0.000000 0.259597 16 17 18 19 20 1.9315 2.5827 2.5889 2.8417 2.9975 B2 B1 A1 B1 B2 1 O 1 S 0.000000 0.000000 -0.057518 0.000000 0.000000 2 O 1 S 0.000000 0.000000 -0.569650 0.000000 0.000000 3 O 1 X 0.000000 -0.050687 0.000000 0.353917 0.000000 4 O 1 Y 0.036370 0.000000 0.000000 0.000000 -0.044234 5 O 1 Z 0.000000 0.000000 0.199904 0.000000 0.000000 6 O 1 S 0.000000 0.000000 1.476146 0.000000 0.000000 7 O 1 X 0.000000 0.548094 0.000000 -0.510685 0.000000 8 O 1 Y 0.187714 0.000000 0.000000 0.000000 -0.413658 9 O 1 Z 0.000000 0.000000 -0.669718 0.000000 0.000000 10 O 1 XX 0.000000 0.000000 0.509263 0.000000 0.000000 11 O 1 YY 0.000000 0.000000 -1.090168 0.000000 0.000000 12 O 1 ZZ 0.000000 0.000000 0.020365 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.063727 0.000000 0.846216 0.000000 15 O 1 YZ 0.784328 0.000000 0.000000 0.000000 0.742873 16 H 2 S 0.000000 0.176513 -0.656634 -0.553928 0.000000 17 H 2 S 0.000000 0.099085 -0.114823 0.165120 0.000000 18 H 2 X 0.000000 -0.497101 0.147429 0.277334 0.000000 19 H 2 Y -0.298327 0.000000 0.000000 0.000000 0.772642 20 H 2 Z 0.000000 0.572733 0.181638 0.289147 0.000000 21 H 3 S 0.000000 -0.176513 -0.656634 0.553928 0.000000 22 H 3 S 0.000000 -0.099085 -0.114823 -0.165120 0.000000 23 H 3 X 0.000000 -0.497101 -0.147429 0.277334 0.000000 24 H 3 Y -0.298327 0.000000 0.000000 0.000000 0.772642 25 H 3 Z 0.000000 -0.572733 0.181638 -0.289147 0.000000 21 22 23 24 25 3.0064 3.4066 3.7457 3.9452 4.1285 A2 A1 A1 B1 A1 1 O 1 S 0.000000 0.013666 -0.247457 0.000000 -0.402664 2 O 1 S 0.000000 -0.147833 0.345959 0.000000 0.108219 3 O 1 X 0.000000 0.000000 0.000000 -0.816278 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.000000 -0.030146 -0.495015 0.000000 0.513977 6 O 1 S 0.000000 0.226149 2.765850 0.000000 2.583493 7 O 1 X 0.000000 0.000000 0.000000 -1.325449 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 -0.495983 -0.759444 0.000000 0.108170 10 O 1 XX 0.000000 -0.746751 0.032794 0.000000 -2.022995 11 O 1 YY 0.000000 -0.050701 -1.169389 0.000000 -1.121552 12 O 1 ZZ 0.000000 0.982991 -0.418570 0.000000 -1.534928 13 O 1 XY 0.911477 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 1.478279 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.000000 -0.121355 -0.808244 -1.266137 0.742218 17 H 2 S 0.000000 -0.081685 -0.544584 -0.515083 -0.296313 18 H 2 X 0.000000 -0.516799 -0.734847 -0.837097 0.501355 19 H 2 Y 0.723312 0.000000 0.000000 0.000000 0.000000 20 H 2 Z 0.000000 0.655017 -0.501130 -0.667436 0.463790 21 H 3 S 0.000000 -0.121355 -0.808244 1.266137 0.742218 22 H 3 S 0.000000 -0.081685 -0.544584 0.515083 -0.296313 23 H 3 X 0.000000 0.516799 0.734847 -0.837097 -0.501355 24 H 3 Y -0.723312 0.000000 0.000000 0.000000 0.000000 25 H 3 Z 0.000000 0.655017 -0.501130 0.667436 0.463790 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.3392366938 TWO ELECTRON ENERGY = 37.9860902574 NUCLEAR REPULSION ENERGY = 9.3295314174 ------------------ TOTAL ENERGY = -76.0236150190 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9860902574 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.2038571284 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.3295314174 ------------------ TOTAL POTENTIAL ENERGY = -151.8882354536 TOTAL KINETIC ENERGY = 75.8646204346 VIRIAL RATIO (V/T) = 2.0020957672 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.3670549873 BARE H ENERGY= -123.3392366938 ELECTRONIC ENERGY = -85.3531458405 KINETIC ENERGY= 75.8646204346 N-N REPULSION= 9.3295314174 TOTAL ENERGY= -76.0236144232 SIGMA PART(1+2)= -77.7513053670 (K,V1,2)= 71.3238071625 -180.4545779195 31.3794653900 PI PART(1+2)= -7.6018404735 (K,V1,2)= 4.5408132721 -18.7492792088 6.6066254632 SIGMA SKELETON, ERROR= -68.4217739497 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000225 1.638449 1.284443 1.769747 1.977821 2 -0.000113 0.180776 0.357778 0.115127 0.011090 3 -0.000113 0.180776 0.357778 0.115127 0.011090 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99539 1.97726 2 O 1 S 0.89421 0.68156 3 O 1 X 0.80332 0.71541 4 O 1 Y 1.14259 1.10723 5 O 1 Z 0.95126 0.88701 6 O 1 S 0.88677 0.46337 7 O 1 X 0.46694 0.54945 8 O 1 Y 0.83314 0.82118 9 O 1 Z 0.66474 0.70661 10 O 1 XX 0.00852 0.18026 11 O 1 YY 0.00518 0.16427 12 O 1 ZZ 0.00235 0.16667 13 O 1 XY 0.00000 0.00000 14 O 1 XZ 0.01419 0.02198 15 O 1 YZ 0.00209 0.00079 16 H 2 S 0.49503 0.44959 17 H 2 S 0.12629 0.21549 18 H 2 X 0.01844 0.04274 19 H 2 Y 0.01109 0.03540 20 H 2 Z 0.01380 0.03526 21 H 3 S 0.49503 0.44959 22 H 3 S 0.12629 0.21549 23 H 3 X 0.01844 0.04274 24 H 3 Y 0.01109 0.03540 25 H 3 Z 0.01380 0.03526 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.0429792 2 0.3138529 0.3756881 3 0.3138529 -0.0248835 0.3756881 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.670685 -0.670685 8.443046 -0.443046 2 H 0.664657 0.335343 0.778477 0.221523 3 H 0.664657 0.335343 0.778477 0.221523 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.943 0.884 1 3 0.943 0.884 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.768 1.768 0.000 2 H 0.883 0.883 0.000 3 H 0.883 0.883 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.034721 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.147605 2.147605 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 5 TOTAL NUMBER OF MOLECULAR ORBITALS = 25 TOTAL NUMBER OF ATOMIC ORBITALS = 25 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... # OF WORDS AVAILABLE = 30000000 # OF WORDS NEEDED = 103489 FOR IN MEMORY TRANSFORMATION CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2863 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 25.00% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 37.50% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 65644 WORDS REQUIRED, 30000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 750 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.34 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 83.33% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 100 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 6 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES CHOOSING IN MEMORY CPHF ALGORITHM -FA- WILL USE 2551 WORDS, -TA- WILL USE 8405 WORDS, -FCK- WILL USE 34801 WORDS, -WXY- AND -YA- WILL USE 41508 WORDS, THERE ARE 30000000 WORDS AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 TIME FOR -WXY- = 0.000 TIME FOR -YA- = 0.000 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 83.33% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 O 0.000000000 0.000000000 -0.000009308 2 H 0.000008044 0.000000000 0.000004654 3 H -0.000008044 0.000000000 0.000004654 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 O H X Y Z X Y Z 1 O X 0.818724 0.000000 0.000000-0.409362 0.000000-0.308656 Y 0.000000-0.000009 0.000000 0.000000 0.000004 0.000000 Z 0.000000 0.000000 0.533708-0.239129 0.000000-0.266854 2 H X-0.409362 0.000000-0.239129 0.442221 0.000000 0.273893 Y 0.000000 0.000004 0.000000 0.000000-0.000005 0.000000 Z-0.308656 0.000000-0.266854 0.273893 0.000000 0.249786 3 H X-0.409362 0.000000 0.239129-0.032859 0.000000 0.034764 Y 0.000000 0.000004 0.000000 0.000000 0.000001 0.000000 Z 0.308656 0.000000-0.266854-0.034764 0.000000 0.017068 3 H X Y Z 3 H X 0.442221 0.000000-0.273893 Y 0.000000-0.000005 0.000000 Z-0.273893 0.000000 0.249786 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z O D/DX -2.545676205 0.000000000 0.000000000 D/DY 0.000000000 -3.782669094 0.000000000 D/DZ 0.000000000 0.000000000 -2.196058577 H D/DX 1.272838103 0.000000000 -0.289860169 D/DY 0.000000000 1.891334547 0.000000000 D/DZ -0.466338276 0.000000000 1.098029288 H D/DX 1.272838103 0.000000000 0.289860169 D/DY 0.000000000 1.891334547 0.000000000 D/DZ 0.466338276 0.000000000 1.098029288 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 H 1.00783 3 H 1.00783 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 12.24 11.92 11.38 0.04 0.04 IR INTENSITY: 0.00000 2.68169 7.99332 0.00000 0.00000 1 O X 0.00000000 -0.04844946 0.00000000 0.23563326 0.00000459 Y 0.00000000 0.00000000 -0.08364652 -0.00000459 0.23563351 Z 0.00000000 0.00000000 0.00000000 0.00000350 0.00000252 2 H X 0.00000000 0.38446867 0.00000000 0.23563229 0.00000459 Y 0.70435636 0.00000000 0.66377422 -0.00000459 0.23563034 Z 0.00000000 -0.57417301 0.00000000 0.00000478 0.00000252 3 H X 0.00000000 0.38446867 0.00000000 0.23563229 0.00000459 Y -0.70435636 0.00000000 0.66377422 -0.00000459 0.23563034 Z 0.00000000 0.57417301 0.00000000 0.00000223 0.00000252 TRANS. SAYVETZ X 0.00000000 0.00000945 0.00000000 4.24388501 0.00008272 Y 0.00000000 0.00000000 0.00001799 -0.00008272 4.24388501 Z 0.00000000 0.00000000 0.00000000 0.00006312 0.00004546 TOTAL 0.00000000 0.00000945 0.00001799 4.24388501 4.24388501 ROT. SAYVETZ X 0.00000000 0.00000000 1.43545582 0.00000000 -0.00000609 Y 0.00000000 -2.47827146 0.00000000 0.00000552 0.00000000 Z -2.02022177 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 2.02022177 2.47827146 1.43545582 0.00000552 0.00000609 6 7 8 9 FREQUENCY: 0.04 1769.61 4147.69 4264.70 IR INTENSITY: 0.00000 2.47530 0.38556 1.37011 1 O X -0.00000350 0.00000000 0.00000000 -0.06818728 Y -0.00000252 0.00000000 0.00000000 0.00000000 Z 0.23563315 -0.06809237 -0.04858329 0.00000000 2 H X -0.00000350 -0.40909698 0.57337382 0.54109070 Y -0.00000252 0.00000000 0.00000000 0.00000000 Z 0.23563315 0.54033755 0.38552591 0.40797455 3 H X -0.00000350 0.40909698 -0.57337382 0.54109070 Y -0.00000252 0.00000000 0.00000000 0.00000000 Z 0.23563315 0.54033755 0.38552591 -0.40797455 TRANS. SAYVETZ X -0.00006313 0.00000000 0.00000000 0.00000000 Y -0.00004546 0.00000000 0.00000000 0.00000000 Z 4.24388501 0.00000000 0.00000000 0.00000000 TOTAL 4.24388501 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 -0.00000132 Z 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000132 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 2.06053 4.08130 6.14183 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 875.05897 441.79306 293.57511 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.023196 HARTREE/MOLECULE 5090.997412 CM**-1/MOLECULE 14.555907 KCAL/MOL 60.901913 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.00431E+06 14.915558 ROT. 4.06770E+01 3.705663 VIB. 1.00020E+00 0.000196 TOT. 1.22230E+08 18.621417 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800 ROT. 3.718 3.718 -9.186 12.472 12.472 43.282 VIB. 60.906 60.906 60.901 0.119 0.119 0.016 TOTAL 68.343 70.822 14.741 25.062 33.376 188.098 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608 ROT. 0.889 0.889 -2.196 2.981 2.981 10.345 VIB. 14.557 14.557 14.556 0.028 0.028 0.004 TOTAL 16.334 16.927 3.523 5.990 7.977 44.956 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 85.42% 103489 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jan 31 08:06:49 2005 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info ----- 月 1月 31 08:06:52 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 370 1月 31 08:06 /work1/user/scr/c6_gms.F05 -rw-r--r-- 1 user chem 180012 1月 31 08:06 /work1/user/scr/c6_gms.F08 -rw-r--r-- 1 user chem 182620 1月 31 08:06 /work1/user/scr/c6_gms.F09 -rw-r--r-- 1 user chem 433752 1月 31 08:06 /work1/user/scr/c6_gms.F10 -rw-r--r-- 1 user chem 23472 1月 31 08:06 /work1/user/scr/c6_gms.F18 0.445u 0.056s 0:03.51 13.9% 0+0k 0+0io 5597pf+0w