----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Feb 24 16:12:30 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 17338572 60425060 22% / cp HBr_minimal_6-31G.inp /Users/Shared/HBr_minimal_6-31G.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/HBr_minimal_6-31G.efp setenv IRCDATA /Users/Shared/DATIRC/HBr_minimal_6-31G.irc setenv INPUT /Users/Shared/HBr_minimal_6-31G.F05 setenv PUNCH /Users/Shared/DATIRC/HBr_minimal_6-31G.dat setenv AOINTS /Users/Shared/HBr_minimal_6-31G.F08 setenv MOINTS /Users/Shared/HBr_minimal_6-31G.F09 setenv DICTNRY /Users/Shared/HBr_minimal_6-31G.F10 setenv DRTFILE /Users/Shared/HBr_minimal_6-31G.F11 setenv CIVECTR /Users/Shared/HBr_minimal_6-31G.F12 setenv CASINTS /Users/Shared/HBr_minimal_6-31G.F13 setenv CIINTS /Users/Shared/HBr_minimal_6-31G.F14 setenv WORK15 /Users/Shared/HBr_minimal_6-31G.F15 setenv WORK16 /Users/Shared/HBr_minimal_6-31G.F16 setenv CSFSAVE /Users/Shared/HBr_minimal_6-31G.F17 setenv FOCKDER /Users/Shared/HBr_minimal_6-31G.F18 setenv WORK19 /Users/Shared/HBr_minimal_6-31G.F19 setenv DASORT /Users/Shared/HBr_minimal_6-31G.F20 setenv DFTINTS /Users/Shared/HBr_minimal_6-31G.F21 setenv DFTGRID /Users/Shared/HBr_minimal_6-31G.F22 setenv JKFILE /Users/Shared/HBr_minimal_6-31G.F23 setenv ORDINT /Users/Shared/HBr_minimal_6-31G.F24 setenv EFPIND /Users/Shared/HBr_minimal_6-31G.F25 setenv PCMDATA /Users/Shared/HBr_minimal_6-31G.F26 setenv PCMINTS /Users/Shared/HBr_minimal_6-31G.F27 setenv SVPWRK1 /Users/Shared/HBr_minimal_6-31G.F26 setenv SVPWRK2 /Users/Shared/HBr_minimal_6-31G.F27 setenv MLTPL /Users/Shared/HBr_minimal_6-31G.F28 setenv MLTPLT /Users/Shared/HBr_minimal_6-31G.F29 setenv DAFL30 /Users/Shared/HBr_minimal_6-31G.F30 setenv SOINTX /Users/Shared/HBr_minimal_6-31G.F31 setenv SOINTY /Users/Shared/HBr_minimal_6-31G.F32 setenv SOINTZ /Users/Shared/HBr_minimal_6-31G.F33 setenv SORESC /Users/Shared/HBr_minimal_6-31G.F34 setenv SIMEN /Users/Shared/DATIRC/HBr_minimal_6-31G.simen setenv SIMCOR /Users/Shared/DATIRC/HBr_minimal_6-31G.simcor setenv GCILIST /Users/Shared/HBr_minimal_6-31G.F37 setenv HESSIAN /Users/Shared/HBr_minimal_6-31G.F38 setenv SOCCDAT /Users/Shared/HBr_minimal_6-31G.F40 setenv AABB41 /Users/Shared/HBr_minimal_6-31G.F41 setenv BBAA42 /Users/Shared/HBr_minimal_6-31G.F42 setenv BBBB43 /Users/Shared/HBr_minimal_6-31G.F43 setenv MCQD50 /Users/Shared/HBr_minimal_6-31G.F50 setenv MCQD51 /Users/Shared/HBr_minimal_6-31G.F51 setenv MCQD52 /Users/Shared/HBr_minimal_6-31G.F52 setenv MCQD53 /Users/Shared/HBr_minimal_6-31G.F53 setenv MCQD54 /Users/Shared/HBr_minimal_6-31G.F54 setenv MCQD55 /Users/Shared/HBr_minimal_6-31G.F55 setenv MCQD56 /Users/Shared/HBr_minimal_6-31G.F56 setenv MCQD57 /Users/Shared/HBr_minimal_6-31G.F57 setenv MCQD58 /Users/Shared/HBr_minimal_6-31G.F58 setenv MCQD59 /Users/Shared/HBr_minimal_6-31G.F59 setenv MCQD60 /Users/Shared/HBr_minimal_6-31G.F60 setenv MCQD61 /Users/Shared/HBr_minimal_6-31G.F61 setenv MCQD62 /Users/Shared/HBr_minimal_6-31G.F62 setenv MCQD63 /Users/Shared/HBr_minimal_6-31G.F63 setenv MCQD64 /Users/Shared/HBr_minimal_6-31G.F64 setenv NMRINT1 /Users/Shared/HBr_minimal_6-31G.F61 setenv NMRINT2 /Users/Shared/HBr_minimal_6-31G.F62 setenv NMRINT3 /Users/Shared/HBr_minimal_6-31G.F63 setenv NMRINT4 /Users/Shared/HBr_minimal_6-31G.F64 setenv NMRINT5 /Users/Shared/HBr_minimal_6-31G.F65 setenv NMRINT6 /Users/Shared/HBr_minimal_6-31G.F66 setenv DCPHFH2 /Users/Shared/HBr_minimal_6-31G.F67 setenv DCPHF21 /Users/Shared/HBr_minimal_6-31G.F68 setenv ELNUINT /Users/Shared/HBr_minimal_6-31G.F67 setenv NUNUINT /Users/Shared/HBr_minimal_6-31G.F68 setenv GVVPT /Users/Shared/HBr_minimal_6-31G.F69 setenv NUMOIN /Users/Shared/HBr_minimal_6-31G.F69 setenv NUMOCAS /Users/Shared/HBr_minimal_6-31G.F70 setenv NUELMO /Users/Shared/HBr_minimal_6-31G.F71 setenv NUELCAS /Users/Shared/HBr_minimal_6-31G.F72 setenv GMCREF /Users/Shared/HBr_minimal_6-31G.F70 setenv GMCO2R /Users/Shared/HBr_minimal_6-31G.F71 setenv GMCROC /Users/Shared/HBr_minimal_6-31G.F72 setenv GMCOOC /Users/Shared/HBr_minimal_6-31G.F73 setenv GMCCC0 /Users/Shared/HBr_minimal_6-31G.F74 setenv GMCHMA /Users/Shared/HBr_minimal_6-31G.F75 setenv GMCEI1 /Users/Shared/HBr_minimal_6-31G.F76 setenv GMCEI2 /Users/Shared/HBr_minimal_6-31G.F77 setenv GMCEOB /Users/Shared/HBr_minimal_6-31G.F78 setenv GMCEDT /Users/Shared/HBr_minimal_6-31G.F79 setenv GMCERF /Users/Shared/HBr_minimal_6-31G.F80 setenv GMCHCR /Users/Shared/HBr_minimal_6-31G.F81 setenv GMCGJK /Users/Shared/HBr_minimal_6-31G.F82 setenv GMCGAI /Users/Shared/HBr_minimal_6-31G.F83 setenv GMCGEO /Users/Shared/HBr_minimal_6-31G.F84 setenv GMCTE1 /Users/Shared/HBr_minimal_6-31G.F85 setenv GMCTE2 /Users/Shared/HBr_minimal_6-31G.F86 setenv GMCHEF /Users/Shared/HBr_minimal_6-31G.F87 setenv GMCMOL /Users/Shared/HBr_minimal_6-31G.F88 setenv GMCMOS /Users/Shared/HBr_minimal_6-31G.F89 setenv GMCWGT /Users/Shared/HBr_minimal_6-31G.F90 setenv GMCRM2 /Users/Shared/HBr_minimal_6-31G.F91 setenv GMCRM1 /Users/Shared/HBr_minimal_6-31G.F92 setenv GMCR00 /Users/Shared/HBr_minimal_6-31G.F93 setenv GMCRP1 /Users/Shared/HBr_minimal_6-31G.F94 setenv GMCRP2 /Users/Shared/HBr_minimal_6-31G.F95 setenv GMCVEF /Users/Shared/HBr_minimal_6-31G.F96 setenv GMCDIN /Users/Shared/HBr_minimal_6-31G.F97 setenv GMC2SZ /Users/Shared/HBr_minimal_6-31G.F98 setenv GMCCCS /Users/Shared/HBr_minimal_6-31G.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HBr_minimal_6-31G -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x HBr_minimal_6-31G ****************************************************** * GAMESS VERSION = 11 APR 2008 (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) * **************** 32 BIT LINUX 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, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, 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. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, 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 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 EXECUTION OF GAMESS BEGUN Wed Feb 24 16:12:31 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=20 $END INPUT CARD> $DATA INPUT CARD>HBr INPUT CARD>C1 INPUT CARD>H 1.0 -1.42779 0.00000 0.00000 INPUT CARD>Br 35.0 0.00461 0.00000 0.00000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- HBr THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -2.6981318680 .0000000000 .0000000000 BR 35.0 .0087116368 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4324000 * 2 BR 1.4324000 * .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) H 1 S 1 18.7311370 .033494604338 1 S 2 2.8253944 .234726953484 1 S 3 .6401217 .813757326146 2 S 4 .1612778 1.000000000000 BR 3 S 5 113718.2000000 .001717696020 3 S 6 17074.4400000 .013167440157 3 S 7 3889.5760000 .065045530775 3 S 8 1097.0960000 .226950502703 3 S 9 352.0624000 .476835705678 3 S 10 120.7002000 .358367704268 4 L 11 2471.1380000 .002243686934 .003790181843 4 L 12 589.3838000 .029948529125 .029959788758 4 L 13 191.8738000 .125600896330 .131822794533 4 L 14 72.9533900 -.000983278571 .343270785764 4 L 15 30.0583900 -.601314082428 .464234480747 4 L 16 12.5292700 -.491398285640 .207938691376 5 L 17 109.6411000 -.005975683203 -.006907482641 5 L 18 38.5894800 .055421221885 -.030414318419 5 L 19 16.3781800 .268120009121 .046027247607 5 L 20 7.2218360 -.154360605251 .365068881019 5 L 21 3.2636970 -.720630624515 .494923174267 5 L 22 1.4654990 -.331643711282 .209039389131 6 L 23 2.1036510 .302902925312 -.028267138833 6 L 24 .7547050 -.215265917988 .350306485538 6 L 25 .3005140 -.963394180505 .718244570349 7 L 26 .1090710 1.000000000000 1.000000000000 8 D 27 62.2551400 .077042284602 8 D 28 17.3128400 .370738374024 8 D 29 5.6079150 .709762750271 9 D 30 1.7464860 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 9 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31 NUMBER OF ELECTRONS = 36 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 12.9301896980 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE 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 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 = T 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 = .05 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4277900000 .0000000000 .0000000000 BR 35.0 .0046100000 .0000000000 .0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .00 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .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 10453 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 14 CORE ORBITALS). 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .03 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .10 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.9301896980 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 234 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF ITERS= 53583 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 496 INTEGRALS, T= .02 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -2572.4989005040 -2572.4989005040 .198822336 .000000000 22948 0 ---------------START SECOND ORDER SCF--------------- 2 1 0 -2572.6191588533 -.1202583493 .040620057 .043777138 22948 0 3 2 0 -2572.6231660216 -.0040071682 .018152063 .019091426 22948 0 4 3 0 -2572.6237281161 -.0005620945 .004152491 .001211983 22948 0 5 4 0 -2572.6237353516 -.0000072355 .000766179 .000158063 22948 0 6 5 0 -2572.6237356493 -.0000002977 .000167723 .000038842 22945 1 7 6 0 -2572.6237356651 -.0000000158 .000016163 .000003781 22944 2 8 7 0 -2572.6237356653 -.0000000002 .000003172 .000000670 22903 13 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .2, LAST ITERATION= .2 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -2572.6237356653 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -490.0079 -65.1685 -58.5306 -58.5285 -58.5285 A A A A A 1 H 1 S .000009 -.000002 -.000234 .000000 .000000 2 H 1 S -.000033 .000023 .000315 .000000 .000000 3 BR 2 S .995132 .313165 -.000490 .000000 .000000 4 BR 2 S -.018834 1.034772 -.001693 .000000 .000000 5 BR 2 X -.000007 .001490 .995812 .000000 .000000 6 BR 2 Y .000000 .000000 .000000 .995698 .016897 7 BR 2 Z .000000 .000000 .000000 -.016897 .995698 8 BR 2 S -.020615 .010465 -.000468 .000000 .000000 9 BR 2 X .000002 .000102 .011234 .000000 .000000 10 BR 2 Y .000000 .000000 .000000 .011152 .000189 11 BR 2 Z .000000 .000000 .000000 -.000189 .011152 12 BR 2 S .000068 -.000022 -.000094 .000000 .000000 13 BR 2 X .000002 -.000029 -.001599 .000000 .000000 14 BR 2 Y .000000 .000000 .000000 -.001538 -.000026 15 BR 2 Z .000000 .000000 .000000 .000026 -.001538 16 BR 2 S .000095 -.000042 -.000181 .000000 .000000 17 BR 2 X -.000019 .000025 .000779 .000000 .000000 18 BR 2 Y .000000 .000000 .000000 .000640 .000011 19 BR 2 Z .000000 .000000 .000000 -.000011 .000640 20 BR 2 XX -.010516 -.004218 -.000349 .000000 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BR 2 Y .000000 11 BR 2 Z .000000 12 BR 2 S 1.374171 13 BR 2 X .015287 14 BR 2 Y .000000 15 BR 2 Z .000000 16 BR 2 S .615836 17 BR 2 X -.076464 18 BR 2 Y .000000 19 BR 2 Z .000000 20 BR 2 XX 9.771222 21 BR 2 YY 9.771700 22 BR 2 ZZ 9.771700 23 BR 2 XY .000000 24 BR 2 XZ .000000 25 BR 2 YZ .000000 26 BR 2 XX 2.763713 27 BR 2 YY 2.761994 28 BR 2 ZZ 2.761994 29 BR 2 XY .000000 30 BR 2 XZ .000000 31 BR 2 YZ .000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.34 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 15.20% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3608.5779193871 TWO ELECTRON ENERGY = 1023.0239940238 NUCLEAR REPULSION ENERGY = 12.9301896980 ------------------ TOTAL ENERGY = -2572.6237356653 ELECTRON-ELECTRON POTENTIAL ENERGY = 1023.0239940238 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6179.1373459049 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.9301896980 ------------------ TOTAL POTENTIAL ENERGY = -5143.1831621831 TOTAL KINETIC ENERGY = 2570.5594265178 VIRIAL RATIO (V/T) = 2.0008030583 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -1562.5299245964 BARE H ENERGY= -3608.5779193871 ELECTRONIC ENERGY = -2585.5539219917 KINETIC ENERGY= 2570.5594265178 N-N REPULSION= 12.9301896980 TOTAL ENERGY= -2572.6237322937 SIGMA PART(1+2)= -1879.9841972645 (K,V1,2)= 1904.6105812095 -4380.3630667018 595.7682882278 PI PART(1+2)= -705.5697247273 (K,V1,2)= 665.9488453083 -1798.7742792031 427.2557091676 SIGMA SKELETON, ERROR= -1867.0540075665 .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 .000000 -.000001 -.000002 .000000 .000000 2 2.000000 2.000001 2.000002 2.000000 2.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000001 .000055 .000000 .000000 .001841 2 1.999999 1.999945 2.000000 2.000000 1.998159 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000000 .000000 .000000 .000000 .200103 2 2.000000 2.000000 2.000000 2.000000 1.799897 16 17 18 2.000000 2.000000 2.000000 1 .728378 .000000 .000000 2 1.271622 2.000000 2.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S .47135 .46341 2 H 1 S .45902 .43072 3 BR 2 S 1.99867 1.99785 4 BR 2 S 1.99810 1.91184 5 BR 2 X 1.99977 1.99777 6 BR 2 Y 1.99985 1.99864 7 BR 2 Z 1.99985 1.99864 8 BR 2 S 2.00310 .78629 9 BR 2 X 1.99612 1.95517 10 BR 2 Y 1.99819 1.97502 11 BR 2 Z 1.99819 1.97502 12 BR 2 S 1.56294 1.04761 13 BR 2 X .96820 .84623 14 BR 2 Y 1.38999 1.28569 15 BR 2 Z 1.38999 1.28569 16 BR 2 S .39513 .61006 17 BR 2 X .15396 .41733 18 BR 2 Y .61197 .74064 19 BR 2 Z .61197 .74064 20 BR 2 XX .93046 1.25263 21 BR 2 YY .93300 1.25474 22 BR 2 ZZ .93300 1.25474 23 BR 2 XY 1.39691 1.35258 24 BR 2 XZ 1.39691 1.35258 25 BR 2 YZ 1.39896 1.35439 26 BR 2 XX .40183 .59314 27 BR 2 YY .39768 .59023 28 BR 2 ZZ .39768 .59023 29 BR 2 XY .60310 .64744 30 BR 2 XZ .60310 .64744 31 BR 2 YZ .60104 .64561 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 .7123138 2 .2180606 34.8515651 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H .930374 .069626 .894132 .105868 2 BR 35.069626 -.069626 35.105868 -.105868 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.432 .960 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H .960 .960 .000 2 BR .960 .960 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -.025420 .000000 .000000 .00 (A.U.) DX DY DZ /D/ (DEBYE) -1.429702 .000000 .000000 1.429702 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .07 TOTAL CPU TIME = 1.6 ( .0 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 15.90% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = 1.6 ( .0 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 16.10% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 75867 WORDS. USING 987780 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 623 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .25 TOTAL CPU TIME = 1.9 ( .0 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 15.50% NSERCH= 0 ENERGY= -2572.6237357 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -.0045506 .0000000 .0000000 2 BR 35.0 .0045506 .0000000 .0000000 MAXIMUM GRADIENT = .0045506 RMS GRADIENT = .0026273 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .008805 RADIUS OF STEP TAKEN= .00880 CURRENT TRUST RADIUS= .30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4244953861 .0000000000 .0000000000 BR 35.0 .0013153861 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4258108 * 2 BR 1.4258108 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.9 ( .0 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 15.58% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 1.9 ( .0 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 15.58% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -2572.6237645927 -2572.6237645927 .001939313 .001130681 22948 0 2 1 0 -2572.6237721200 -.0000075273 .000848025 .000252615 22948 0 3 2 0 -2572.6237724876 -.0000003676 .000125750 .000031367 22939 1 4 3 0 -2572.6237724957 -.0000000081 .000026000 .000006591 22934 4 5 4 0 -2572.6237724960 -.0000000004 .000002316 .000000681 22917 8 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .8 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .2, LAST ITERATION= .2 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -2572.6237724960 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .86 TOTAL CPU TIME = 2.7 ( .0 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 15.17% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = 2.8 ( .0 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 15.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .26 TOTAL CPU TIME = 3.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 15.05% NSERCH= 1 ENERGY= -2572.6237725 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -.0013469 .0000000 .0000000 2 BR 35.0 .0013469 .0000000 .0000000 MAXIMUM GRADIENT = .0013469 RMS GRADIENT = .0007776 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000368307 PREDICTED ENERGY CHANGE WAS -.0000283319 RATIO= 1.300 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .003702 RADIUS OF STEP TAKEN= .00370 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4231103296 .0000000000 .0000000000 BR 35.0 -.0000696704 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4230407 * 2 BR 1.4230407 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .00 TOTAL CPU TIME = 3.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 15.05% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .01 TOTAL CPU TIME = 3.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 15.10% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -2572.6237745360 -2572.6237745360 .000815038 .000479392 22948 0 2 1 0 -2572.6237758763 -.0000013403 .000356668 .000107032 22948 0 3 2 0 -2572.6237759415 -.0000000652 .000053100 .000013308 22939 1 4 3 0 -2572.6237759430 -.0000000015 .000011010 .000002780 22930 6 5 4 0 -2572.6237759431 -.0000000001 .000000965 .000000283 22903 13 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .8 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .2, LAST ITERATION= .2 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -2572.6237759431 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .85 TOTAL CPU TIME = 3.9 ( .1 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 13.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .03 TOTAL CPU TIME = 3.9 ( .1 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 13.93% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .24 TOTAL CPU TIME = 4.1 ( .1 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 14.79% NSERCH= 2 ENERGY= -2572.6237759 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 .0000331 .0000000 .0000000 2 BR 35.0 -.0000331 .0000000 .0000000 MAXIMUM GRADIENT = .0000331 RMS GRADIENT = .0000191 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4231103296 .0000000000 .0000000000 BR 35.0 -.0000696704 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4230407 * 2 BR 1.4230407 * .0000000 * ... 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.000000 .000000 .000000 17 BR 2 X .000000 .000000 .000000 18 BR 2 Y -.000675 -.002626 .000000 19 BR 2 Z -.002626 .000675 .000000 20 BR 2 XX .000000 .000000 .000000 21 BR 2 YY .000000 .000000 .001499 22 BR 2 ZZ .000000 .000000 -.001499 23 BR 2 XY -.209437 -.814653 .000000 24 BR 2 XZ -.814653 .209437 .000000 25 BR 2 YZ .000000 .000000 -.840421 26 BR 2 XX .000000 .000000 .000000 27 BR 2 YY .000000 .000000 -.001876 28 BR 2 ZZ .000000 .000000 .001876 29 BR 2 XY .261667 1.017814 .000000 30 BR 2 XZ 1.017814 -.261667 .000000 31 BR 2 YZ .000000 .000000 1.051308 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3608.7457237256 TWO ELECTRON ENERGY = 1023.1067162044 NUCLEAR REPULSION ENERGY = 13.0152315781 ------------------ TOTAL ENERGY = -2572.6237759431 ELECTRON-ELECTRON POTENTIAL ENERGY = 1023.1067162044 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6179.3170576550 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.0152315781 ------------------ TOTAL POTENTIAL ENERGY = -5143.1951098725 TOTAL KINETIC ENERGY = 2570.5713339294 VIRIAL RATIO (V/T) = 2.0007984381 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -1562.5322688786 BARE H ENERGY= -3608.7457237256 ELECTRONIC ENERGY = -2585.6389963021 KINETIC ENERGY= 2570.5713339294 N-N REPULSION= 13.0152315781 TOTAL ENERGY= -2572.6237647241 SIGMA PART(1+2)= -1880.0521053536 (K,V1,2)= 1904.6229264748 -4380.5074458820 595.8324140536 PI PART(1+2)= -705.5868909485 (K,V1,2)= 665.9484074546 -1798.8096117730 427.2743133699 SIGMA SKELETON, ERROR= -1867.0368737755 .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 .000000 -.000001 -.000002 .000000 .000000 2 2.000000 2.000001 2.000002 2.000000 2.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000000 .000055 .000000 .000000 .001911 2 2.000000 1.999945 2.000000 2.000000 1.998089 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000000 .000000 .000000 .000000 .205189 2 2.000000 2.000000 2.000000 2.000000 1.794811 16 17 18 2.000000 2.000000 2.000000 1 .724715 .000000 .000000 2 1.275285 2.000000 2.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S .47595 .46801 2 H 1 S .45592 .42817 3 BR 2 S 1.99867 1.99785 4 BR 2 S 1.99810 1.91183 5 BR 2 X 1.99977 1.99778 6 BR 2 Y 1.99985 1.99865 7 BR 2 Z 1.99985 1.99865 8 BR 2 S 2.00310 .78628 9 BR 2 X 1.99614 1.95533 10 BR 2 Y 1.99819 1.97502 11 BR 2 Z 1.99819 1.97502 12 BR 2 S 1.56248 1.04656 13 BR 2 X .97141 .84878 14 BR 2 Y 1.39008 1.28576 15 BR 2 Z 1.39008 1.28576 16 BR 2 S .39507 .60899 17 BR 2 X .14978 .41493 18 BR 2 Y .61188 .74057 19 BR 2 Z .61188 .74057 20 BR 2 XX .93047 1.25263 21 BR 2 YY .93296 1.25470 22 BR 2 ZZ .93296 1.25470 23 BR 2 XY 1.39689 1.35256 24 BR 2 XZ 1.39689 1.35256 25 BR 2 YZ 1.39894 1.35438 26 BR 2 XX .40188 .59310 27 BR 2 YY .39767 .59019 28 BR 2 ZZ .39767 .59019 29 BR 2 XY .60312 .64745 30 BR 2 XZ .60312 .64745 31 BR 2 YZ .60106 .64562 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 .7150983 2 .2167676 34.8513666 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H .931866 .068134 .896186 .103814 2 BR 35.068134 -.068134 35.103814 -.103814 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.423 .959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H .959 .959 .000 2 BR .959 .959 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -.034040 .000000 .000000 .00 (A.U.) DX DY DZ /D/ (DEBYE) -1.432550 .000000 .000000 1.432550 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .06 TOTAL CPU TIME = 4.2 ( .1 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 15.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2572.6237759431 3.307239117E-05 0.000000000E+00 0.000000000E+00-3.307239134E-05 0.000000000E+00 0.000000000E+00 -1.432550035E+00-9.399687824E-17-9.399687824E-17 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .00 TOTAL CPU TIME = 4.2 ( .1 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 15.00% 987804 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 24 16:13:00 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 3.974295 + 0.239548 = 4.213843 1: 0.002554 + 0.006583 = 0.009137 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Wed Feb 24 16:13:03 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 382 Feb 24 16:12 /Users/Shared/HBr_minimal_6-31G.F05 -rw-r--r-- 1 student wheel 1145200 Feb 24 16:13 /Users/Shared/HBr_minimal_6-31G.F10 0.102u 0.168s 0:33.09 0.7% 0+0k 0+4io 0pf+0w