Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/instructor/gamess/gamess.May222009.x /home/instructor/webmo/collier/15/input ****************************************************** * GAMESS VERSION = 12 JAN 2009 (R3) * * 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, ANDREY ASADCHEV, 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, FEDERICO ZAHARIEV 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 WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI EXECUTION OF GAMESS BEGUN Wed Feb 24 14:41:29 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE INPUT CARD> ICHARG=0 MULT=1 COORD=CART $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>HBr INPUT CARD>C1 1 INPUT CARD>H 1 0.00000000 0.00000000 0.00000000 INPUT CARD>Br 35 1.46000041 0.00000000 0.00000000 INPUT CARD> $END INPUT CARD> * * * WARNING * * * OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY A) TRANSLATION TO THE CENTER OF MASS, THEN B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA WILL NOT BE USED CORRECTLY IN THIS RUN. THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 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 1 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.000 IYY= 2.121 IZZ= 2.121 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -2.7242112172 0.0000000000 0.0000000000 BR 35.0 0.0347894996 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H 0.0000000 1.4600004 * 2 BR 1.4600004 * 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) H 1 S 1 3.4252509 0.154328967295 1 S 2 0.6239137 0.535328142282 1 S 3 0.1688554 0.444634542185 BR 2 S 4 2629.9974710 0.154328967295 2 S 5 479.0573224 0.535328142282 2 S 6 129.6516070 0.444634542185 3 L 7 219.8350255 -0.099967229187 0.155916274999 3 L 8 51.0849322 0.399512826089 0.607683718598 3 L 9 16.6144055 0.700115468880 0.391957393099 4 L 10 20.6524416 -0.219620369005 0.010587604289 4 L 11 5.7619788 0.225595433605 0.595167005266 4 L 12 2.2551994 0.900398426019 0.462001011973 5 D 13 22.3657496 0.168659606013 5 D 14 7.0128139 0.584798481745 5 D 15 2.7316638 0.405677952331 6 L 16 1.3960375 -0.308844121382 -0.121546859998 6 L 17 0.5152256 0.019606411652 0.571522760389 6 L 18 0.2275291 1.131034441567 0.549894947089 TOTAL NUMBER OF BASIS SET SHELLS = 6 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 20 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 12.6857524125 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $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 =PRINAXIS 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= DLB 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=PUNCH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 20 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= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 20 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 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 -1.4415905983 0.0000000000 0.0000000000 BR 35.0 0.0184098117 0.0000000000 0.0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 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 6152 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 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 -------------------- 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 90417 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 84 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 407 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1867 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 4164 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.6857524125 MAXIT = 30 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 36 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 33224 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -2545.4274311417 -2545.4274311417 20.261657757 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -2546.5458342647 -1.1184031230 0.448082636 0.106501431 3 2 0 -2546.5471775633 -0.0013432986 0.010921260 0.004755130 4 3 0 -2546.5472273134 -0.0000497500 0.003849033 0.000950674 5 4 0 -2546.5472273465 -0.0000000331 0.000189356 0.000043194 6 5 0 -2546.5472273466 -0.0000000001 0.000004089 0.000001110 7 6 0 -2546.5472273466 0.0000000000 0.000000631 0.000000142 ----------------- 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 -2546.5472273466 AFTER 7 ITERATIONS LZ VALUE ANALYSIS FOR MOLECULAR ORBITALS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%) MO 5 ( 4) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%) MO 12 ( 9) HAS LZ(WEIGHT)=-0.00( 50.0%) 0.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -484.8129 -63.7232 -57.8544 -57.8520 -57.8520 A A A A A 1 H 1 S -0.000024 -0.004439 -0.000509 0.000000 -0.000000 2 BR 2 S 0.994692 0.419608 -0.000732 0.000000 -0.000000 3 BR 2 S 0.014823 -1.059855 0.001864 0.000000 -0.000000 4 BR 2 X -0.000008 0.001567 0.992851 -0.000000 -0.000000 5 BR 2 Y -0.000000 0.000000 0.000000 -0.036074 0.992241 6 BR 2 Z -0.000000 0.000000 0.000000 0.992241 0.036074 7 BR 2 S -0.073387 2.442841 -0.004026 0.000000 -0.000000 8 BR 2 X 0.000004 0.000461 0.018709 0.000000 -0.000000 9 BR 2 Y -0.000000 0.000000 0.000000 -0.000675 0.018576 10 BR 2 Z -0.000000 0.000000 0.000000 0.018576 0.000675 11 BR 2 XX 0.032040 -1.127443 0.001735 0.000000 -0.000000 12 BR 2 YY 0.032039 -1.127431 0.001875 0.000000 -0.000000 13 BR 2 ZZ 0.032039 -1.127431 0.001875 0.000000 -0.000000 14 BR 2 XY -0.000000 0.000000 0.000000 0.000003 -0.000088 15 BR 2 XZ -0.000000 0.000000 0.000000 -0.000088 -0.000003 16 BR 2 YZ -0.000000 0.000000 0.000000 0.000000 -0.000000 17 BR 2 S 0.000096 0.019089 0.000170 0.000000 -0.000000 18 BR 2 X -0.000011 -0.001968 -0.001526 0.000000 -0.000000 19 BR 2 Y -0.000000 0.000000 0.000000 0.000047 -0.001290 20 BR 2 Z -0.000000 0.000000 0.000000 -0.001290 -0.000047 6 7 8 9 10 -9.2138 -6.9091 -6.8954 -6.8954 -2.2944 A A A A A 1 H 1 S -0.005896 0.013832 0.000000 0.000000 0.033895 2 BR 2 S 0.170449 0.002077 0.000000 0.000000 -0.000194 3 BR 2 S -0.524695 -0.006445 0.000000 0.000000 0.000498 4 BR 2 X 0.004718 -0.417523 0.000000 0.000000 -0.001453 5 BR 2 Y -0.000000 -0.000000 0.027118 -0.417125 0.000000 6 BR 2 Z -0.000000 -0.000000 -0.417125 -0.027118 0.000000 7 BR 2 S 2.305904 0.027192 0.000000 0.000000 -0.003656 8 BR 2 X -0.011805 1.064987 0.000000 0.000000 0.003559 9 BR 2 Y -0.000000 -0.000000 -0.069199 1.064425 0.000000 10 BR 2 Z -0.000000 -0.000000 1.064425 0.069199 0.000000 11 BR 2 XX -0.549198 -0.011988 0.000000 0.000000 1.000048 12 BR 2 YY -0.552370 -0.003440 0.000000 0.000000 -0.498813 13 BR 2 ZZ -0.552370 -0.003440 0.000000 0.000000 -0.498813 14 BR 2 XY -0.000000 -0.000000 0.000293 -0.004513 0.000000 15 BR 2 XZ -0.000000 -0.000000 -0.004513 -0.000293 0.000000 16 BR 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000 17 BR 2 S 0.031318 -0.005741 0.000000 0.000000 -0.009929 18 BR 2 X -0.003533 0.052440 0.000000 0.000000 0.013399 19 BR 2 Y -0.000000 -0.000000 -0.002900 0.044613 0.000000 20 BR 2 Z -0.000000 -0.000000 0.044613 0.002900 0.000000 11 12 13 14 15 -2.2892 -2.2892 -2.2756 -2.2756 -0.8855 A A A A A 1 H 1 S -0.000000 -0.000000 0.000000 -0.000000 0.228636 2 BR 2 S -0.000000 -0.000000 0.000000 -0.000000 -0.033872 3 BR 2 S -0.000000 -0.000000 0.000000 0.000000 0.107331 4 BR 2 X -0.000000 -0.000000 0.000000 -0.000000 -0.014888 5 BR 2 Y 0.000000 -0.001836 0.000000 -0.000000 -0.000000 6 BR 2 Z -0.001836 -0.000000 0.000000 -0.000000 -0.000000 7 BR 2 S -0.000000 -0.000000 0.000000 -0.000000 -0.505659 8 BR 2 X -0.000000 -0.000000 0.000000 0.000000 0.044466 9 BR 2 Y -0.000000 0.004925 0.000000 -0.000000 -0.000000 10 BR 2 Z 0.004925 0.000000 0.000000 -0.000000 -0.000000 11 BR 2 XX -0.000000 -0.000000 -0.000000 -0.000000 0.103646 12 BR 2 YY 0.000000 -0.000000 -0.008538 -0.865983 0.119434 13 BR 2 ZZ 0.000000 -0.000000 0.008538 0.865983 0.119434 14 BR 2 XY -0.000032 0.999990 0.000000 -0.000000 -0.000000 15 BR 2 XZ 0.999990 0.000032 0.000000 -0.000000 -0.000000 16 BR 2 YZ -0.000000 -0.000000 0.999951 -0.009858 -0.000000 17 BR 2 S -0.000000 -0.000000 0.000000 0.000000 0.897156 18 BR 2 X -0.000000 -0.000000 0.000000 -0.000000 -0.113747 19 BR 2 Y 0.000000 -0.000139 0.000000 -0.000000 -0.000000 20 BR 2 Z -0.000139 -0.000000 0.000000 -0.000000 -0.000000 16 17 18 19 20 -0.4807 -0.3316 -0.3316 0.3711 106.8792 A A A A A 1 H 1 S -0.542234 -0.000000 -0.000000 1.058866 -0.034021 2 BR 2 S -0.013453 -0.000000 -0.000000 0.009242 -0.515161 3 BR 2 S 0.044764 -0.000000 -0.000000 -0.033134 0.031610 4 BR 2 X 0.070127 -0.000000 -0.000000 0.078136 -0.000829 5 BR 2 Y 0.000000 0.098941 0.012439 0.000000 0.000000 6 BR 2 Z 0.000000 -0.012439 0.098941 0.000000 0.000000 7 BR 2 S -0.193819 -0.000000 -0.000000 0.128467 48.065448 8 BR 2 X -0.211007 -0.000000 -0.000000 -0.236743 0.002608 9 BR 2 Y 0.000000 -0.298769 -0.037561 0.000000 0.000000 10 BR 2 Z 0.000000 0.037561 -0.298769 0.000000 0.000000 11 BR 2 XX 0.065683 -0.000000 -0.000000 -0.069503 -21.511896 12 BR 2 YY 0.037539 -0.000000 -0.000000 -0.018145 -21.512439 13 BR 2 ZZ 0.037539 -0.000000 -0.000000 -0.018145 -21.512439 14 BR 2 XY 0.000000 0.000329 0.000041 0.000000 0.000000 15 BR 2 XZ 0.000000 -0.000041 0.000329 0.000000 0.000000 16 BR 2 YZ 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 BR 2 S 0.481175 -0.000000 -0.000000 -0.462453 0.150088 18 BR 2 X 0.635915 -0.000000 -0.000000 0.958861 -0.014983 19 BR 2 Y 0.000000 1.018556 0.128053 0.000000 0.000000 20 BR 2 Z 0.000000 -0.128053 1.018556 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3587.5431178802 TWO ELECTRON ENERGY = 1028.3101381210 NUCLEAR REPULSION ENERGY = 12.6857524125 ------------------ TOTAL ENERGY = -2546.5472273466 ELECTRON-ELECTRON POTENTIAL ENERGY = 1028.3101381210 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6108.7881877944 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.6857524125 ------------------ TOTAL POTENTIAL ENERGY = -5067.7922972608 TOTAL KINETIC ENERGY = 2521.2450699142 VIRIAL RATIO (V/T) = 2.0100355803 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -1530.9228414768 BARE H ENERGY= -3587.5431178802 ELECTRONIC ENERGY = -2559.2329796785 KINETIC ENERGY= 2521.2450699142 N-N REPULSION= 12.6857524125 TOTAL ENERGY= -2546.5472272660 SIGMA PART(1+2)= -1859.0109862289 (K,V1,2)= 1895.6950611542 -4352.2666803155 597.5606329324 PI PART(1+2)= -700.2219934495 (K,V1,2)= 625.5500087600 -1756.5215074789 430.7495052693 SIGMA SKELETON, ERROR= -1846.3252338164 0.0000000000 MIXED PART=-8.52054E-24 0.00000E+00 0.00000E+00-8.52054E-24 ...... 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 -0.000000 0.000114 0.000002 0.000000 0.000000 2 2.000000 1.999886 1.999998 2.000000 2.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000736 -0.001111 0.000000 0.000000 0.002347 2 2.000736 2.001111 2.000000 2.000000 1.997653 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 0.000000 0.000000 0.270488 2 2.000000 2.000000 2.000000 2.000000 1.729512 16 17 18 2.000000 2.000000 2.000000 1 0.686791 0.000000 0.000000 2 1.313209 2.000000 2.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.95790 0.98748 2 BR 2 S 2.00078 1.99917 3 BR 2 S 1.99668 1.99261 4 BR 2 X 1.99976 1.99861 5 BR 2 Y 2.00000 2.00000 6 BR 2 Z 2.00000 2.00000 7 BR 2 S 1.96926 0.79705 8 BR 2 X 1.98627 1.97603 9 BR 2 Y 2.00000 2.00000 10 BR 2 Z 2.00000 2.00000 11 BR 2 XX 1.34258 1.73621 12 BR 2 YY 1.34423 1.73645 13 BR 2 ZZ 1.34423 1.73645 14 BR 2 XY 2.00000 2.00000 15 BR 2 XZ 2.00000 2.00000 16 BR 2 YZ 2.00000 2.00000 17 BR 2 S 1.94047 1.90109 18 BR 2 X 1.11784 1.13886 19 BR 2 Y 2.00000 2.00000 20 BR 2 Z 2.00000 2.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 0.6953735 2 0.2625223 34.7795818 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.957896 0.042104 0.987480 0.012520 2 BR 35.042104 -0.042104 35.012520 -0.012520 ------------------------------- 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 1.460 0.998 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.998 0.998 0.000 2 BR 0.998 0.998 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.296132 -0.000000 0.000000 1.296132 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 70559 WORDS. USING 994690 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 110 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -2546.5472273 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0311982 0.0000000 0.0000000 2 BR 35.0 0.0311982 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0311982 RMS GRADIENT = 0.0180123 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.063691 RADIUS OF STEP TAKEN= 0.06369 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4177584732 0.0000000000 0.0000000000 BR 35.0 -0.0054223133 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H 0.0000000 1.4123362 * 2 BR 1.4123362 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 4164 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -2546.5486248411 -2546.5486248411 0.008754408 0.015212632 2 1 0 -2546.5487381458 -0.0001133047 0.001536640 0.001457901 3 2 0 -2546.5487404548 -0.0000023090 0.000071442 0.000100483 4 3 0 -2546.5487404588 -0.0000000041 0.000004868 0.000005606 5 4 0 -2546.5487404588 -0.0000000000 0.000000283 0.000000177 ----------------- 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 -2546.5487404588 AFTER 5 ITERATIONS LZ VALUE ANALYSIS FOR MOLECULAR ORBITALS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 1 ENERGY= -2546.5487405 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0013831 0.0000000 0.0000000 2 BR 35.0 0.0013831 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0013831 RMS GRADIENT = 0.0007985 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0015131122 PREDICTED ENERGY CHANGE WAS -0.0014050462 RATIO= 1.077 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002955 RADIUS OF STEP TAKEN= 0.00295 CURRENT TRUST RADIUS= 0.12738 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4166529266 0.0000000000 0.0000000000 BR 35.0 -0.0065278599 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H 0.0000000 1.4101251 * 2 BR 1.4101251 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 4164 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -2546.5487427427 -2546.5487427427 0.000436265 0.000714929 2 1 0 -2546.5487430270 -0.0000002843 0.000081543 0.000078592 3 2 0 -2546.5487430338 -0.0000000068 0.000004386 0.000004421 4 3 0 -2546.5487430338 -0.0000000000 0.000000511 0.000000290 ----------------- 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 -2546.5487430338 AFTER 4 ITERATIONS LZ VALUE ANALYSIS FOR MOLECULAR ORBITALS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 2 ENERGY= -2546.5487430 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0001529 0.0000000 0.0000000 2 BR 35.0 -0.0001529 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0001529 RMS GRADIENT = 0.0000883 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000025749 PREDICTED ENERGY CHANGE WAS -0.0000028895 RATIO= 0.891 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000294 RADIUS OF STEP TAKEN= 0.00029 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4167630101 0.0000000000 0.0000000000 BR 35.0 -0.0064177764 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H 0.0000000 1.4103452 * 2 BR 1.4103452 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 4164 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -2546.5487430626 -2546.5487430626 0.000043562 0.000071233 2 1 0 -2546.5487430654 -0.0000000028 0.000008169 0.000007883 3 2 0 -2546.5487430655 -0.0000000001 0.000000442 0.000000440 ----------------- 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 -2546.5487430655 AFTER 3 ITERATIONS LZ VALUE ANALYSIS FOR MOLECULAR ORBITALS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 3 ENERGY= -2546.5487431 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0000006 0.0000000 0.0000000 2 BR 35.0 0.0000006 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0000006 RMS GRADIENT = 0.0000003 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4167630101 0.0000000000 0.0000000000 BR 35.0 -0.0064177764 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H 0.0000000 1.4103452 * 2 BR 1.4103452 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 13.1323900564 ELECTRONIC ENERGY = -2559.6811331218 TOTAL ENERGY = -2546.5487430655 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -484.8162 -63.7265 -57.8577 -57.8553 -57.8553 A A A A A 1 H 1 S 0.000026 0.004721 -0.000545 0.000000 0.000000 2 BR 2 S -0.994692 -0.419605 -0.000741 0.000000 0.000000 3 BR 2 S -0.014823 1.059847 0.001888 0.000000 0.000000 4 BR 2 X 0.000008 -0.001577 0.992850 0.000000 0.000000 5 BR 2 Y 0.000000 0.000000 0.000000 0.987823 -0.100242 6 BR 2 Z 0.000000 0.000000 0.000000 0.100242 0.987823 7 BR 2 S 0.073385 -2.442960 -0.004071 0.000000 0.000000 8 BR 2 X -0.000004 -0.000492 0.018711 0.000000 0.000000 9 BR 2 Y 0.000000 0.000000 0.000000 0.018493 -0.001877 10 BR 2 Z 0.000000 0.000000 0.000000 0.001877 0.018493 11 BR 2 XX -0.032039 1.127486 0.001754 0.000000 0.000000 12 BR 2 YY -0.032038 1.127489 0.001895 0.000000 0.000000 13 BR 2 ZZ -0.032038 1.127489 0.001895 0.000000 0.000000 14 BR 2 XY 0.000000 0.000000 0.000000 -0.000089 0.000009 15 BR 2 XZ 0.000000 0.000000 0.000000 -0.000009 -0.000089 16 BR 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 BR 2 S -0.000097 -0.019302 0.000196 0.000000 0.000000 18 BR 2 X 0.000012 0.002193 -0.001553 0.000000 0.000000 19 BR 2 Y 0.000000 0.000000 0.000000 -0.001284 0.000130 20 BR 2 Z 0.000000 0.000000 0.000000 -0.000130 -0.001284 6 7 8 9 10 -9.2169 -6.9125 -6.8984 -6.8984 -2.2979 A A A A A 1 H 1 S 0.006234 0.014587 0.000000 0.000000 0.039892 2 BR 2 S -0.170445 0.002173 0.000000 0.000000 -0.000173 3 BR 2 S 0.524679 -0.006747 0.000000 0.000000 0.000400 4 BR 2 X -0.004923 -0.417491 0.000000 0.000000 -0.001440 5 BR 2 Y 0.000000 0.000000 -0.090529 -0.408084 0.000000 6 BR 2 Z 0.000000 0.000000 -0.408084 0.090529 0.000000 7 BR 2 S -2.305893 0.028412 0.000000 0.000000 -0.003616 8 BR 2 X 0.012314 1.064893 0.000000 0.000000 0.003462 9 BR 2 Y 0.000000 0.000000 0.231013 1.041357 0.000000 10 BR 2 Z 0.000000 0.000000 1.041357 -0.231013 0.000000 11 BR 2 XX 0.549144 -0.012587 0.000000 0.000000 0.999770 12 BR 2 YY 0.552395 -0.003575 0.000000 0.000000 -0.498723 13 BR 2 ZZ 0.552395 -0.003575 0.000000 0.000000 -0.498723 14 BR 2 XY 0.000000 0.000000 -0.001016 -0.004582 0.000000 15 BR 2 XZ 0.000000 0.000000 -0.004582 0.001016 0.000000 16 BR 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 BR 2 S -0.031597 -0.006412 0.000000 0.000000 -0.012676 18 BR 2 X 0.003871 0.053107 0.000000 0.000000 0.016333 19 BR 2 Y 0.000000 0.000000 0.009681 0.043640 0.000000 20 BR 2 Z 0.000000 0.000000 0.043640 -0.009681 0.000000 11 12 13 14 15 -2.2923 -2.2923 -2.2786 -2.2786 -0.8958 A A A A A 1 H 1 S 0.000000 0.000000 0.000000 0.000000 0.242105 2 BR 2 S 0.000000 0.000000 0.000000 0.000000 -0.033568 3 BR 2 S 0.000000 0.000000 0.000000 0.000000 0.106225 4 BR 2 X 0.000000 0.000000 0.000000 0.000000 -0.016490 5 BR 2 Y -0.001911 -0.000002 0.000000 0.000000 0.000000 6 BR 2 Z 0.000002 -0.001911 0.000000 0.000000 0.000000 7 BR 2 S 0.000000 0.000000 0.000000 0.000000 -0.501684 8 BR 2 X 0.000000 0.000000 0.000000 0.000000 0.049261 9 BR 2 Y 0.005124 0.000005 0.000000 0.000000 0.000000 10 BR 2 Z -0.000005 0.005124 0.000000 0.000000 0.000000 11 BR 2 XX 0.000000 0.000000 0.000000 0.000000 0.100583 12 BR 2 YY 0.000000 0.000000 0.014332 -0.865907 0.119309 13 BR 2 ZZ 0.000000 0.000000 -0.014332 0.865907 0.119309 14 BR 2 XY 0.999988 0.000986 0.000000 0.000000 0.000000 15 BR 2 XZ -0.000986 0.999988 0.000000 0.000000 0.000000 16 BR 2 YZ 0.000000 0.000000 0.999863 0.016549 0.000000 17 BR 2 S 0.000000 0.000000 0.000000 0.000000 0.880654 18 BR 2 X 0.000000 0.000000 0.000000 0.000000 -0.123644 19 BR 2 Y -0.000188 -0.000000 0.000000 0.000000 0.000000 20 BR 2 Z 0.000000 -0.000188 0.000000 0.000000 0.000000 16 17 18 19 20 -0.4896 -0.3338 -0.3338 0.3996 106.8819 A A A A A 1 H 1 S -0.535920 0.000000 0.000000 1.096790 -0.036160 2 BR 2 S -0.014149 0.000000 0.000000 0.009517 -0.515187 3 BR 2 S 0.047169 0.000000 0.000000 -0.034571 0.031670 4 BR 2 X 0.070302 0.000000 0.000000 0.078307 -0.000895 5 BR 2 Y 0.000000 -0.099665 -0.003231 0.000000 0.000000 6 BR 2 Z 0.000000 -0.003231 0.099665 0.000000 0.000000 7 BR 2 S -0.203429 0.000000 0.000000 0.130952 48.066651 8 BR 2 X -0.211523 0.000000 0.000000 -0.237338 0.002817 9 BR 2 Y 0.000000 0.300956 0.009756 0.000000 0.000000 10 BR 2 Z 0.000000 0.009756 -0.300956 0.000000 0.000000 11 BR 2 XX 0.070454 0.000000 0.000000 -0.076504 -21.512352 12 BR 2 YY 0.038844 0.000000 0.000000 -0.016844 -21.513013 13 BR 2 ZZ 0.038844 0.000000 0.000000 -0.016844 -21.513013 14 BR 2 XY 0.000000 -0.000387 -0.000013 0.000000 0.000000 15 BR 2 XZ 0.000000 -0.000013 0.000387 0.000000 0.000000 16 BR 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 BR 2 S 0.511211 0.000000 0.000000 -0.501663 0.151711 18 BR 2 X 0.629533 0.000000 0.000000 0.985138 -0.016696 19 BR 2 Y 0.000000 -1.026035 -0.033260 0.000000 0.000000 20 BR 2 Z 0.000000 -0.033260 1.026035 0.000000 0.000000 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3588.3026902597 TWO ELECTRON ENERGY = 1028.6215571378 NUCLEAR REPULSION ENERGY = 13.1323900564 ------------------ TOTAL ENERGY = -2546.5487430655 ELECTRON-ELECTRON POTENTIAL ENERGY = 1028.6215571378 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6109.5551838952 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.1323900564 ------------------ TOTAL POTENTIAL ENERGY = -5067.8012367010 TOTAL KINETIC ENERGY = 2521.2524936355 VIRIAL RATIO (V/T) = 2.0100332075 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -1531.0595737850 BARE H ENERGY= -3588.3026902597 ELECTRONIC ENERGY = -2559.6811320223 KINETIC ENERGY= 2521.2524936355 N-N REPULSION= 13.1323900564 TOTAL ENERGY= -2546.5487419660 SIGMA PART(1+2)= -1859.3424740255 (K,V1,2)= 1895.7024848755 -4352.8469719844 597.8020130833 PI PART(1+2)= -700.3386579968 (K,V1,2)= 625.5500087600 -1756.7082119108 430.8195451540 SIGMA SKELETON, ERROR= -1846.2100839691 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 -0.000000 0.000135 0.000003 0.000000 0.000000 2 2.000000 1.999865 1.999997 2.000000 2.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000868 -0.001307 0.000000 0.000000 0.003126 2 2.000868 2.001307 2.000000 2.000000 1.996874 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 0.000000 0.000000 0.302311 2 2.000000 2.000000 2.000000 2.000000 1.697689 16 17 18 2.000000 2.000000 2.000000 1 0.658770 0.000000 0.000000 2 1.341230 2.000000 2.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.96217 0.99317 2 BR 2 S 2.00078 1.99917 3 BR 2 S 1.99667 1.99259 4 BR 2 X 1.99976 1.99863 5 BR 2 Y 2.00000 2.00000 6 BR 2 Z 2.00000 2.00000 7 BR 2 S 1.96916 0.79706 8 BR 2 X 1.98633 1.97656 9 BR 2 Y 2.00000 2.00000 10 BR 2 Z 2.00000 2.00000 11 BR 2 XX 1.34216 1.73588 12 BR 2 YY 1.34422 1.73636 13 BR 2 ZZ 1.34422 1.73636 14 BR 2 XY 2.00000 2.00000 15 BR 2 XZ 2.00000 2.00000 16 BR 2 YZ 2.00000 2.00000 17 BR 2 S 1.93533 1.89036 18 BR 2 X 1.11921 1.14387 19 BR 2 Y 2.00000 2.00000 20 BR 2 Z 2.00000 2.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 0.6953800 2 0.2667915 34.7710370 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.962172 0.037828 0.993167 0.006833 2 BR 35.037828 -0.037828 35.006833 -0.006833 ------------------------------- 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 1.410 0.999 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.999 0.999 -0.000 2 BR 0.999 0.999 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.045734 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.284079 0.000000 0.000000 1.284079 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2546.5487430655 -6.060997847E-07 0.000000000E+00 0.000000000E+00 6.061085056E-07 0.000000000E+00 0.000000000E+00 -1.284078686E+00 0.000000000E+00 0.000000000E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% 994714 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 24 14:41:30 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.392000 + 0.128000 = 1.520000 ---------------------------------------- ddikick.x: exited gracefully.