----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:40 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192663228 480335572 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam26.inp to your run's scratch directory... cp tests/standard/exam26.inp /mnt/disk2/nikita/scr/exam26.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam26 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam26 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (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) * **************** 64 BIT INTEL 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, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, 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, LAIMUTIS BYTAUTAS, 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: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, 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, MICHIO KATOUDA, 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, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:28:40 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM26 INPUT CARD>! Localized orbital test...J.Phys.Chem. 1984, 88, 382-389 INPUT CARD>! INPUT CARD>! FINAL Energy= -415.2660357291 in 10 iters INPUT CARD>! INPUT CARD>! If you localize only the valence orbitals, by commenting INPUT CARD>! out the $LOCAL group below, the INPUT CARD>! Boys localization sum is 204.693589 INPUT CARD>! Ruedenberg localization sum is 5.081667 INPUT CARD>! population localization sum is 4.610528 INPUT CARD>! INPUT CARD>! The SCF localized charge decomposition forces all orbitals INPUT CARD>! to be localized, so the final diagonal sum is 28.389125. INPUT CARD>! The nuclear charge assigned to the oxygen "lone pairs" is INPUT CARD>! redistributed so that the total nuclear P and O charges are INPUT CARD>! correct. The energies computed for the PO bond, PH bonds, INPUT CARD>! and O lone pairs are -37.273022, -27.364212, -26.363865. INPUT CARD>! The corresponding dipoles are 2.041, 3.484, and 3.465. INPUT CARD>! INPUT CARD>! To analyze the MP2 valence contributions, select MPLEVL=2, INPUT CARD>! and turn EDCOMP and DIPDCM off. The results should be INPUT CARD>! E(MP2)=-415.4952200908, and the contribution of the PO bond, INPUT CARD>! PH bonds, and O lone pairs to the correlation energy are INPUT CARD>! -0.0442096, -0.0237793, and -0.0378790, respectively. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=energy local=ruednbrg mplevl=0 $end INPUT CARD> $system timlim=1 $end INPUT CARD> $mp2 lmomp2=.true. code=serial $end INPUT CARD> $local edcomp=.true. moidon=.true. dipdcm=.true. INPUT CARD> ijmo(1)= 1,11, 2,11, 1,12, 2,12, 1,13, 2,13 INPUT CARD> zij(1)=1.666666667,0.333333333,1.6666666667,0.333333333, INPUT CARD> 1.666666667,0.333333333 INPUT CARD> moij(1)= 2,1, 2,1, 2,1 INPUT CARD> nmoij(11)=2,2,2 $end INPUT CARD> $basis gbasis=n21 ngauss=3 ndfunc=1 $end INPUT CARD> $data INPUT CARD>phosphine oxide...3-21G* basis...localized orbital test INPUT CARD>Cnv 3 INPUT CARD> INPUT CARD>P 15.0 INPUT CARD>O 8.0 0.0000000000 0.0 1.4701 INPUT CARD>H 1.0 1.2335928631 0.0 -0.6421021244 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=COMMON NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- phosphine oxide...3-21G* basis...localized orbital test THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 3 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z P 15.0 0.0000000000 0.0000000000 0.0000000000 O 8.0 0.0000000000 0.0000000000 2.7780861745 H 1.0 -1.1655762458 2.0188372779 -1.2133970713 H 1.0 -1.1655762458 -2.0188372779 -1.2133970713 H 1.0 2.3311524917 0.0000000000 -1.2133970713 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 P 2 O 3 H 4 H 5 H 1 P 0.0000000 1.4701000 * 1.3907000 * 1.3907000 * 1.3907000 * 2 O 1.4701000 * 0.0000000 2.4460477 * 2.4460477 * 2.4460477 * 3 H 1.3907000 * 2.4460477 * 0.0000000 2.1366455 * 2.1366455 * 4 H 1.3907000 * 2.4460477 * 2.1366455 * 0.0000000 2.1366455 * 5 H 1.3907000 * 2.4460477 * 2.1366455 * 2.1366455 * 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) P 1 S 1 1054.9000000 0.065540713549 1 S 2 159.1950000 0.384036079392 1 S 3 34.5304000 0.674541139449 2 L 4 44.2866000 -0.102130053458 0.110851002536 2 L 5 10.1019000 0.081592242708 0.456495010442 2 L 6 2.7399700 0.969788507613 0.606936013883 3 L 7 1.2186500 -0.371496021877 0.091582310217 3 L 8 0.3955460 1.270993496131 0.934924104303 4 L 9 0.1228110 1.000000000000 1.000000000000 5 D 10 0.5500000 1.000000000000 O 6 S 11 322.0370000 0.059239393389 6 S 12 48.4308000 0.351499960776 6 S 13 10.4206000 0.707657921031 7 L 14 7.4029400 -0.404453583190 0.244586106967 7 L 15 1.5762000 1.221561761397 0.853955373466 8 L 16 0.3736840 1.000000000000 1.000000000000 H 13 S 17 5.4471780 0.156284978695 13 S 18 0.8245472 0.904690876670 14 S 19 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 34 NUMBER OF ELECTRONS = 26 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 13 NUMBER OF OCCUPIED ORBITALS (BETA ) = 13 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 66.2533738551 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY 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 =RUEDNBRG 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= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 34 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ----------------------------- LOCALIZATION INPUT PARAMETERS ----------------------------- LOCAL=RUEDNBRG NOUTA= 0 PRTLOC= F NOUTB= 0 MAXLOC= 250 CVGLOC=1.00E-06 FCORE= F SYMLOC= F MOIDON= T EDCOMP= T DIPDCM= T NPROT= 0 QADDCM= F DEPRNT= F POLNUM= F ORIENT= F POLDYN= F VMTOL=1.50E-01 NPRDTL= 2 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 3, ORDER= 6 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 16 A2 = 0 E = 9 ..... 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 0.00% ******************** 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 0.00% ------------- 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 13297 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 13 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 7=?A1 8=?A1 9=?E 10=?E 11=?A1 12=?E 13=?E 14=E 15=?E 16=?A1 17=?A1 18=A1 19=A1 20=A1 21=A1 22=A1 23=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 33.33% ---------------------- 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 90501 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 = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3944 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =10416 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 5970 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 5970 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 5970 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 5970 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 5970 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC =13653 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 38960 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 66.2533738551 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 39233 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -414.5505616947 -414.5505616947 0.613850890 2.017504872 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -415.1407817807 -0.5902200860 0.176404875 0.236787479 3 2 0 -415.2042886294 -0.0635068487 0.089695634 0.159569807 4 3 0 -415.2656203416 -0.0613317121 0.009137072 0.007468627 5 4 0 -415.2660127717 -0.0003924301 0.002657573 0.002368784 6 5 0 -415.2660348233 -0.0000220516 0.000470043 0.000422703 7 6 0 -415.2660356177 -0.0000007944 0.000271348 0.000093500 8 7 0 -415.2660357202 -0.0000001025 0.000083533 0.000031437 9 8 0 -415.2660357290 -0.0000000088 0.000006476 0.000004486 10 9 0 -415.2660357291 -0.0000000001 0.000000516 0.000000410 ----------------- 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 -415.2660357291 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -79.5566 -20.3968 -7.5464 -5.4384 -5.4378 A1 A1 A1 A1 E 1 P 1 S 0.985538 0.000061 -0.291716 -0.000442 0.000000 2 P 1 S 0.066552 -0.000920 0.955492 0.001953 0.000000 3 P 1 X 0.000000 0.000000 0.000000 0.000000 0.973722 4 P 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 P 1 Z -0.000126 -0.000528 -0.001584 0.971308 0.000000 6 P 1 S -0.091500 0.001362 0.303427 -0.006151 0.000000 7 P 1 X 0.000000 0.000000 0.000000 0.000000 0.085301 8 P 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 P 1 Z 0.000806 0.006669 0.000195 0.098338 0.000000 10 P 1 S -0.018248 0.017958 -0.013852 0.022974 0.000000 11 P 1 X 0.000000 0.000000 0.000000 0.000000 -0.028821 12 P 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 P 1 Z 0.003815 0.006570 0.001954 -0.026891 0.000000 14 P 1 XX 0.039905 -0.002903 -0.092571 -0.000885 0.000775 15 P 1 YY 0.039905 -0.002903 -0.092571 -0.000885 -0.000775 16 P 1 ZZ 0.041416 0.003867 -0.091696 0.013459 0.000000 17 P 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 P 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.001170 19 P 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 2 S 0.000042 0.983460 -0.000337 -0.000627 0.000000 21 O 2 S -0.000375 0.097115 0.000463 0.002714 0.000000 22 O 2 X 0.000000 0.000000 0.000000 0.000000 -0.000017 23 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 2 Z 0.000542 -0.003744 -0.000892 -0.000486 0.000000 25 O 2 S -0.000478 -0.042659 0.000257 -0.015412 0.000000 26 O 2 X 0.000000 0.000000 0.000000 0.000000 0.000396 27 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 2 Z 0.001911 0.011076 0.000559 0.018333 0.000000 29 H 3 S -0.001335 0.000365 0.000125 0.003579 0.003105 30 H 3 S 0.004905 -0.002864 0.002391 -0.009007 -0.004226 31 H 4 S -0.001335 0.000365 0.000125 0.003579 0.003105 32 H 4 S 0.004905 -0.002864 0.002391 -0.009007 -0.004226 33 H 5 S -0.001335 0.000365 0.000125 0.003579 -0.006211 34 H 5 S 0.004905 -0.002864 0.002391 -0.009007 0.008453 6 7 8 9 10 -5.4378 -1.3025 -0.8645 -0.6097 -0.6097 E A1 A1 E E 1 P 1 S 0.000000 0.030433 0.053268 0.000000 0.000000 2 P 1 S 0.000000 -0.152697 -0.276036 0.000000 0.000000 3 P 1 X 0.000000 0.000000 0.000000 -0.190604 0.000000 4 P 1 Y 0.973722 0.000000 0.000000 0.000000 -0.190604 5 P 1 Z 0.000000 -0.089966 0.090056 0.000000 0.000000 6 P 1 S 0.000000 0.147897 0.284064 0.000000 0.000000 7 P 1 X 0.000000 0.000000 0.000000 0.380257 0.000000 8 P 1 Y 0.085301 0.000000 0.000000 0.000000 0.380257 9 P 1 Z 0.000000 0.124899 -0.166934 0.000000 0.000000 10 P 1 S 0.000000 0.069623 0.310680 0.000000 0.000000 11 P 1 X 0.000000 0.000000 0.000000 0.206532 0.000000 12 P 1 Y -0.028821 0.000000 0.000000 0.000000 0.206532 13 P 1 Z 0.000000 0.001621 -0.096226 0.000000 0.000000 14 P 1 XX 0.000000 -0.007263 0.057796 0.052291 0.000000 15 P 1 YY 0.000000 -0.007263 0.057796 -0.052291 0.000000 16 P 1 ZZ 0.000000 0.074249 0.017711 0.000000 0.000000 17 P 1 XY -0.000895 0.000000 0.000000 0.000000 -0.060380 18 P 1 XZ 0.000000 0.000000 0.000000 -0.037277 0.000000 19 P 1 YZ -0.001170 0.000000 0.000000 0.000000 -0.037277 20 O 2 S 0.000000 -0.218857 0.078547 0.000000 0.000000 21 O 2 S 0.000000 0.210323 -0.074033 0.000000 0.000000 22 O 2 X 0.000000 0.000000 0.000000 0.180042 0.000000 23 O 2 Y -0.000017 0.000000 0.000000 0.000000 0.180042 24 O 2 Z 0.000000 -0.100880 -0.060055 0.000000 0.000000 25 O 2 S 0.000000 0.651385 -0.281183 0.000000 0.000000 26 O 2 X 0.000000 0.000000 0.000000 0.185655 0.000000 27 O 2 Y 0.000396 0.000000 0.000000 0.000000 0.185655 28 O 2 Z 0.000000 -0.091566 -0.049279 0.000000 0.000000 29 H 3 S -0.005379 0.017197 0.134561 -0.108867 0.188563 30 H 3 S 0.007320 0.006314 0.081432 -0.123461 0.213840 31 H 4 S 0.005379 0.017197 0.134561 -0.108867 -0.188563 32 H 4 S -0.007320 0.006314 0.081432 -0.123461 -0.213840 33 H 5 S 0.000000 0.017197 0.134561 0.217734 0.000000 34 H 5 S 0.000000 0.006314 0.081432 0.246921 0.000000 11 12 13 14 15 -0.5425 -0.4304 -0.4304 0.1988 0.2483 A1 E E A1 E 1 P 1 S -0.015209 0.000000 0.000000 0.008974 0.000000 2 P 1 S 0.073981 0.000000 0.000000 -0.051083 0.000000 3 P 1 X 0.000000 0.021502 0.000000 0.000000 -0.139889 4 P 1 Y 0.000000 0.000000 0.021502 0.000000 0.000000 5 P 1 Z 0.167452 0.000000 0.000000 -0.072186 0.000000 6 P 1 S -0.142861 0.000000 0.000000 0.018303 0.000000 7 P 1 X 0.000000 -0.062430 0.000000 0.000000 0.274623 8 P 1 Y 0.000000 0.000000 -0.062430 0.000000 0.000000 9 P 1 Z -0.349353 0.000000 0.000000 0.072502 0.000000 10 P 1 S 0.034799 0.000000 0.000000 -0.066134 0.000000 11 P 1 X 0.000000 0.172565 0.000000 0.000000 1.384536 12 P 1 Y 0.000000 0.000000 0.172565 0.000000 0.000000 13 P 1 Z -0.060587 0.000000 0.000000 1.398440 0.000000 14 P 1 XX 0.023842 -0.037772 0.000000 0.113844 -0.114192 15 P 1 YY 0.023842 0.037772 0.000000 0.113844 0.114192 16 P 1 ZZ -0.094932 0.000000 0.000000 -0.172049 0.000000 17 P 1 XY 0.000000 0.000000 0.043615 0.000000 0.000000 18 P 1 XZ 0.000000 0.148705 0.000000 0.000000 -0.001494 19 P 1 YZ 0.000000 0.000000 0.148705 0.000000 0.000000 20 O 2 S -0.088522 0.000000 0.000000 0.081098 0.000000 21 O 2 S 0.076162 0.000000 0.000000 -0.019948 0.000000 22 O 2 X 0.000000 0.431275 0.000000 0.000000 -0.205978 23 O 2 Y 0.000000 0.000000 0.431275 0.000000 0.000000 24 O 2 Z 0.409787 0.000000 0.000000 0.156843 0.000000 25 O 2 S 0.411463 0.000000 0.000000 -0.802211 0.000000 26 O 2 X 0.000000 0.514672 0.000000 0.000000 -0.414278 27 O 2 Y 0.000000 0.000000 0.514672 0.000000 0.000000 28 O 2 Z 0.398201 0.000000 0.000000 0.274564 0.000000 29 H 3 S 0.053971 0.072628 -0.125795 -0.002568 0.050189 30 H 3 S 0.064954 0.180241 -0.312187 0.368760 0.579823 31 H 4 S 0.053971 0.072628 0.125795 -0.002568 0.050189 32 H 4 S 0.064954 0.180241 0.312187 0.368760 0.579823 33 H 5 S 0.053971 -0.145256 0.000000 -0.002568 -0.100377 34 H 5 S 0.064954 -0.360482 0.000000 0.368760 -1.159645 16 17 18 19 20 0.2483 0.2618 0.5541 0.5541 0.6376 E A1 E E A1 1 P 1 S 0.000000 0.047562 0.000000 0.000000 -0.036390 2 P 1 S 0.000000 -0.264331 0.000000 0.000000 0.003662 3 P 1 X 0.000000 0.000000 -0.319389 0.000000 0.000000 4 P 1 Y -0.139889 0.000000 0.000000 -0.319389 0.000000 5 P 1 Z 0.000000 0.097576 0.000000 0.000000 -0.074154 6 P 1 S 0.000000 0.243138 0.000000 0.000000 -1.676815 7 P 1 X 0.000000 0.000000 1.203831 0.000000 0.000000 8 P 1 Y 0.274623 0.000000 0.000000 1.203831 0.000000 9 P 1 Z 0.000000 -0.262954 0.000000 0.000000 0.352210 10 P 1 S 0.000000 1.905774 0.000000 0.000000 3.914074 11 P 1 X 0.000000 0.000000 -1.097869 0.000000 0.000000 12 P 1 Y 1.384536 0.000000 0.000000 -1.097869 0.000000 13 P 1 Z 0.000000 -0.595384 0.000000 0.000000 -1.021371 14 P 1 XX 0.000000 0.086084 0.126670 0.000000 -0.177630 15 P 1 YY 0.000000 0.086084 -0.126670 0.000000 -0.177630 16 P 1 ZZ 0.000000 0.050475 0.000000 0.000000 -0.065210 17 P 1 XY 0.131857 0.000000 0.000000 -0.146266 0.000000 18 P 1 XZ 0.000000 0.000000 -0.083476 0.000000 0.000000 19 P 1 YZ -0.001494 0.000000 0.000000 -0.083476 0.000000 20 O 2 S 0.000000 0.024976 0.000000 0.000000 0.032895 21 O 2 S 0.000000 -0.018678 0.000000 0.000000 -0.031927 22 O 2 X 0.000000 0.000000 0.012618 0.000000 0.000000 23 O 2 Y -0.205978 0.000000 0.000000 0.012618 0.000000 24 O 2 Z 0.000000 0.116624 0.000000 0.000000 0.000857 25 O 2 S 0.000000 -0.162445 0.000000 0.000000 -0.348488 26 O 2 X 0.000000 0.000000 0.094937 0.000000 0.000000 27 O 2 Y -0.414278 0.000000 0.000000 0.094937 0.000000 28 O 2 Z 0.000000 0.203660 0.000000 0.000000 0.122778 29 H 3 S -0.086929 -0.053628 -0.085562 0.148197 -0.200637 30 H 3 S -1.004282 -1.133301 0.095300 -0.165064 -0.949504 31 H 4 S 0.086929 -0.053628 -0.085562 -0.148197 -0.200637 32 H 4 S 1.004282 -1.133301 0.095300 0.165064 -0.949504 33 H 5 S 0.000000 -0.053628 0.171123 0.000000 -0.200637 34 H 5 S 0.000000 -1.133301 -0.190599 0.000000 -0.949504 21 22 23 24 25 0.7500 0.8883 0.8883 0.9116 0.9116 A1 E E E E 1 P 1 S 0.025589 0.000000 0.000000 0.000000 0.000000 2 P 1 S -0.110017 0.000000 0.000000 0.000000 0.000000 3 P 1 X 0.000000 0.000025 0.000000 -0.140741 0.000000 4 P 1 Y 0.000000 0.000000 -0.000025 0.000000 0.140741 5 P 1 Z -0.321845 0.000000 0.000000 0.000000 0.000000 6 P 1 S 0.530395 0.000000 0.000000 0.000000 0.000000 7 P 1 X 0.000000 -0.033015 0.000000 0.484474 0.000000 8 P 1 Y 0.000000 0.000000 0.033015 0.000000 -0.484474 9 P 1 Z 1.244372 0.000000 0.000000 0.000000 0.000000 10 P 1 S -0.153336 0.000000 0.000000 0.000000 0.000000 11 P 1 X 0.000000 0.269442 0.000000 -1.177180 0.000000 12 P 1 Y 0.000000 0.000000 -0.269442 0.000000 1.177180 13 P 1 Z -1.197257 0.000000 0.000000 0.000000 0.000000 14 P 1 XX 0.201285 0.623862 0.000000 -0.501001 0.000000 15 P 1 YY 0.201285 -0.623862 0.000000 0.501001 0.000000 16 P 1 ZZ -0.364235 0.000000 0.000000 0.000000 0.000000 17 P 1 XY 0.000000 0.000000 0.720374 0.000000 -0.578506 18 P 1 XZ 0.000000 0.695000 0.000000 0.597309 0.000000 19 P 1 YZ 0.000000 0.000000 -0.695000 0.000000 -0.597309 20 O 2 S 0.005663 0.000000 0.000000 0.000000 0.000000 21 O 2 S -0.046328 0.000000 0.000000 0.000000 0.000000 22 O 2 X 0.000000 -0.173316 0.000000 -0.053698 0.000000 23 O 2 Y 0.000000 0.000000 0.173316 0.000000 0.053698 24 O 2 Z 0.251726 0.000000 0.000000 0.000000 0.000000 25 O 2 S 0.295453 0.000000 0.000000 0.000000 0.000000 26 O 2 X 0.000000 -0.174477 0.000000 -0.023655 0.000000 27 O 2 Y 0.000000 0.000000 0.174477 0.000000 0.023655 28 O 2 Z 0.295537 0.000000 0.000000 0.000000 0.000000 29 H 3 S -0.059210 0.019041 0.032980 0.216039 0.374190 30 H 3 S -0.128381 0.061034 0.105715 -0.668942 -1.158641 31 H 4 S -0.059210 0.019041 -0.032980 0.216039 -0.374190 32 H 4 S -0.128381 0.061034 -0.105715 -0.668942 1.158641 33 H 5 S -0.059210 -0.038082 0.000000 -0.432077 0.000000 34 H 5 S -0.128381 -0.122069 0.000000 1.337884 0.000000 26 27 28 29 30 1.1371 1.4036 1.5123 1.5123 1.9745 A1 A1 E E E 1 P 1 S -0.044036 -0.002040 0.000000 0.000000 0.000000 2 P 1 S 0.194289 0.019021 0.000000 0.000000 0.000000 3 P 1 X 0.000000 0.000000 0.102824 0.000000 -0.004192 4 P 1 Y 0.000000 0.000000 0.000000 -0.102824 0.000000 5 P 1 Z -0.002004 -0.227486 0.000000 0.000000 0.000000 6 P 1 S -1.289381 -0.177344 0.000000 0.000000 0.000000 7 P 1 X 0.000000 0.000000 -0.275502 0.000000 0.013083 8 P 1 Y 0.000000 0.000000 0.000000 0.275502 0.000000 9 P 1 Z -0.116464 1.000405 0.000000 0.000000 0.000000 10 P 1 S 2.129790 1.314586 0.000000 0.000000 0.000000 11 P 1 X 0.000000 0.000000 0.276635 0.000000 -0.527661 12 P 1 Y 0.000000 0.000000 0.000000 -0.276635 0.000000 13 P 1 Z -0.929191 -0.136520 0.000000 0.000000 0.000000 14 P 1 XX 0.408758 -0.380766 -0.405962 0.000000 -0.051853 15 P 1 YY 0.408758 -0.380766 0.405962 0.000000 0.051853 16 P 1 ZZ -0.508533 1.127392 0.000000 0.000000 0.000000 17 P 1 XY 0.000000 0.000000 0.000000 -0.468765 0.000000 18 P 1 XZ 0.000000 0.000000 0.528664 0.000000 -0.218349 19 P 1 YZ 0.000000 0.000000 0.000000 -0.528664 0.000000 20 O 2 S -0.048893 0.106637 0.000000 0.000000 0.000000 21 O 2 S 0.030596 -0.103676 0.000000 0.000000 0.000000 22 O 2 X 0.000000 0.000000 -0.089275 0.000000 -1.034860 23 O 2 Y 0.000000 0.000000 0.000000 0.089275 0.000000 24 O 2 Z -0.074333 0.012708 0.000000 0.000000 0.000000 25 O 2 S 0.389147 -0.922503 0.000000 0.000000 0.000000 26 O 2 X 0.000000 0.000000 -0.050426 0.000000 1.144115 27 O 2 Y 0.000000 0.000000 0.000000 0.050426 0.000000 28 O 2 Z -0.437615 1.057095 0.000000 0.000000 0.000000 29 H 3 S 0.577298 0.439402 -0.518712 -0.898436 0.039170 30 H 3 S -1.207492 -0.586227 0.410973 0.711826 -0.172567 31 H 4 S 0.577298 0.439402 -0.518712 0.898436 0.039170 32 H 4 S -1.207492 -0.586227 0.410973 -0.711826 -0.172567 33 H 5 S 0.577298 0.439402 1.037425 0.000000 -0.078339 34 H 5 S -1.207492 -0.586227 -0.821946 0.000000 0.345135 31 32 33 34 1.9745 1.9799 3.1421 3.3485 E A1 A1 A1 1 P 1 S 0.000000 -0.006417 0.107915 0.057734 2 P 1 S 0.000000 0.087167 -1.112637 -0.594001 3 P 1 X 0.000000 0.000000 0.000000 0.000000 4 P 1 Y -0.004192 0.000000 0.000000 0.000000 5 P 1 Z 0.000000 -0.005583 0.052118 -0.060149 6 P 1 S 0.000000 -0.069198 4.742699 2.311807 7 P 1 X 0.000000 0.000000 0.000000 0.000000 8 P 1 Y 0.013083 0.000000 0.000000 0.000000 9 P 1 Z 0.000000 0.359640 -0.373047 0.470337 10 P 1 S 0.000000 0.122885 1.130380 1.815320 11 P 1 X 0.000000 0.000000 0.000000 0.000000 12 P 1 Y -0.527661 0.000000 0.000000 0.000000 13 P 1 Z 0.000000 -0.166938 -0.512777 0.138891 14 P 1 XX 0.000000 0.267026 -2.338631 -1.336898 15 P 1 YY 0.000000 0.267026 -2.338631 -1.336898 16 P 1 ZZ 0.000000 0.038565 -2.839663 -0.866740 17 P 1 XY 0.059875 0.000000 0.000000 0.000000 18 P 1 XZ 0.000000 0.000000 0.000000 0.000000 19 P 1 YZ -0.218349 0.000000 0.000000 0.000000 20 O 2 S 0.000000 0.024488 0.017097 -0.065028 21 O 2 S 0.000000 -0.089458 -0.777782 1.514511 22 O 2 X 0.000000 0.000000 0.000000 0.000000 23 O 2 Y -1.034860 0.000000 0.000000 0.000000 24 O 2 Z 0.000000 -1.042025 -0.041871 -0.188187 25 O 2 S 0.000000 -0.036007 1.221252 -2.022458 26 O 2 X 0.000000 0.000000 0.000000 0.000000 27 O 2 Y 1.144115 0.000000 0.000000 0.000000 28 O 2 Z 0.000000 1.188578 -0.572478 0.655855 29 H 3 S -0.067844 -0.069763 0.160699 0.123357 30 H 3 S 0.298895 -0.042023 -0.366822 -0.404125 31 H 4 S 0.067844 -0.069763 0.160699 0.123357 32 H 4 S -0.298895 -0.042023 -0.366822 -0.404125 33 H 5 S 0.000000 -0.069763 0.160699 0.123357 34 H 5 S 0.000000 -0.042023 -0.366822 -0.404125 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -705.8318758499 TWO ELECTRON ENERGY = 224.3124662657 NUCLEAR REPULSION ENERGY = 66.2533738551 ------------------ TOTAL ENERGY = -415.2660357291 ELECTRON-ELECTRON POTENTIAL ENERGY = 224.3124662657 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1118.5014479540 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 66.2533738551 ------------------ TOTAL POTENTIAL ENERGY = -827.9356078332 TOTAL KINETIC ENERGY = 412.6695721041 VIRIAL RATIO (V/T) = 2.0062918708 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999634 0.003430 1.998349 2.004175 1.999105 2 -0.000071 1.996623 -0.000124 -0.005332 0.000022 3 0.000146 -0.000018 0.000592 0.000386 0.000145 4 0.000146 -0.000018 0.000592 0.000386 0.000145 5 0.000146 -0.000018 0.000592 0.000386 0.000582 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999105 0.403174 1.217690 0.932716 0.932716 2 0.000022 1.585125 0.196214 0.272279 0.272279 3 0.000436 0.003900 0.195365 0.132501 0.397503 4 0.000436 0.003900 0.195365 0.132501 0.397503 5 0.000000 0.003900 0.195365 0.530003 0.000000 11 12 13 2.000000 2.000000 2.000000 1 0.434062 0.135559 0.135559 2 1.462550 1.414597 1.414597 3 0.034463 0.074974 0.224922 4 0.034463 0.074974 0.224922 5 0.034463 0.299895 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 P 1 S 1.99456 1.99650 2 P 1 S 1.89410 1.90485 3 P 1 X 1.95860 1.93142 4 P 1 Y 1.95860 1.93143 5 P 1 Z 1.95735 1.93411 6 P 1 S 0.78538 0.41075 7 P 1 X 0.61135 0.55843 8 P 1 Y 0.61135 0.55875 9 P 1 Z 0.63531 0.58586 10 P 1 S 0.51131 0.37630 11 P 1 X 0.32553 0.46849 12 P 1 Y 0.32553 0.46937 13 P 1 Z 0.11871 0.29007 14 P 1 XX 0.04633 0.18873 15 P 1 YY 0.04633 0.18873 16 P 1 ZZ 0.10485 0.28199 17 P 1 XY 0.03372 0.04062 18 P 1 XZ 0.13818 0.16788 19 P 1 YZ 0.13818 0.16813 20 O 2 S 1.98633 1.98137 21 O 2 S 0.42749 0.58343 22 O 2 X 0.71808 0.71710 23 O 2 Y 0.71808 0.71709 24 O 2 Z 0.62637 0.61005 25 O 2 S 1.48074 1.07890 26 O 2 X 0.96882 0.97604 27 O 2 Y 0.96882 0.97611 28 O 2 Z 0.71405 0.78935 29 H 3 S 0.46071 0.46987 30 H 3 S 0.60461 0.56857 31 H 4 S 0.46071 0.46987 32 H 4 S 0.60461 0.56857 33 H 5 S 0.46071 0.47163 34 H 5 S 0.60461 0.56962 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 12.7365453 2 0.5988876 8.0810427 3 0.2866139 -0.0237161 0.8953424 4 0.2866139 -0.0237161 -0.0464629 0.8953424 5 0.2866139 -0.0237161 -0.0464629 -0.0464629 0.8953424 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 P 14.195275 0.804725 14.452423 0.547577 2 O 8.608782 -0.608782 8.429443 -0.429443 3 H 1.065314 -0.065314 1.038438 -0.038438 4 H 1.065314 -0.065314 1.038438 -0.038438 5 H 1.065314 -0.065314 1.041257 -0.041257 ------------------------------- 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 1.470 1.831 1 3 1.391 0.851 1 4 1.391 0.851 1 5 1.391 0.851 2 3 2.446 0.052 2 4 2.446 0.052 2 5 2.446 0.052 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 P 4.383 4.383 0.000 2 O 1.987 1.987 0.000 3 H 0.933 0.933 0.000 4 H 0.933 0.933 0.000 5 H 0.933 0.933 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.815459 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -3.863786 3.863786 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 53.85% --------------------------------------- EDMISTON-RUEDENBERG ENERGY LOCALIZATION --------------------------------------- C.EDMISTON AND K.RUEDENBERG, REV.MOD.PHYS. 35, 457-465 (1963) -------------------- 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 90501 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 = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3944 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =10416 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 5970 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 2586 II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC = 898 II,JST,KST,LST = 12 1 1 1 NREC = 4 INTLOC =14973 II,JST,KST,LST = 13 1 1 1 NREC = 6 INTLOC = 995 II,JST,KST,LST = 14 1 1 1 NREC = 6 INTLOC =13240 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 102059 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 62.50% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 13 TOTAL NUMBER OF MOLECULAR ORBITALS = 13 TOTAL NUMBER OF ATOMIC ORBITALS = 34 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 997459 # OF WORDS NEEDED = 328840 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1768 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 57.89% --------------------------------------- EDMISTON-RUEDENBERG ENERGY LOCALIZATION --------------------------------------- C.EDMISTON AND K.RUEDENBERG, REV.MOD.PHYS. 35, 457-465 (1963) THIS LOCALIZATION REQUIRES 38338 WORDS OF MEMORY. THIS LOCALIZATION HAS 13 ORBITALS, OF WHICH 0 ARE FROZEN. INITIAL COULOMB AND EXCHANGE INTEGRALS COULOMB INTEGRAL MATRIX 1 2 3 4 5 1 9.0318486 2 0.3600178 4.7304266 3 2.4596544 0.3599212 1.7421601 4 2.6400549 0.3657577 1.8006367 2.0295424 5 2.6452238 0.3572459 1.8026948 1.8214807 2.0348373 6 2.6452238 0.3572459 1.8026948 1.8214807 1.8237623 7 0.4643904 0.9940056 0.4508233 0.4601775 0.4482157 8 0.5530591 0.3402400 0.5229344 0.5255621 0.5250224 9 0.4852822 0.3658222 0.4624730 0.4615267 0.4719646 10 0.4852822 0.3658222 0.4624730 0.4615267 0.4606131 11 0.4264635 0.9096717 0.4069565 0.4170266 0.4049899 12 0.3633078 0.8210933 0.3629049 0.3659708 0.3625355 13 0.3633078 0.8210933 0.3629049 0.3659708 0.3604845 6 7 8 9 10 6 2.0348373 7 0.4482157 0.7287731 8 0.5250224 0.3285300 0.4269422 9 0.4606131 0.3541454 0.3854552 0.4031644 10 0.4719646 0.3541454 0.3854552 0.3383222 0.4031644 11 0.4049899 0.6187213 0.3227638 0.3274082 0.3274082 12 0.3604845 0.5802776 0.3222617 0.3508826 0.3191960 13 0.3625355 0.5802776 0.3222617 0.3191960 0.3508826 11 12 13 11 0.6510847 12 0.5299980 0.5387708 13 0.5299980 0.4876756 0.5387708 EXCHANGE INTEGRAL MATRIX 1 2 3 4 5 1 9.0318486 2 0.0000001 4.7304266 3 0.2017725 0.0000003 1.7421601 4 0.1164890 0.0000019 0.3589376 2.0295424 5 0.1169648 0.0000000 0.3592125 0.1053741 2.0348373 6 0.1169648 0.0000000 0.3592125 0.1053741 0.1055375 7 0.0032114 0.0586745 0.0063205 0.0073311 0.0025971 8 0.0081821 0.0075738 0.0166142 0.0107668 0.0070779 9 0.0036266 0.0035075 0.0041150 0.0019175 0.0187161 10 0.0036266 0.0035075 0.0041150 0.0019175 0.0019221 11 0.0033597 0.0271888 0.0043160 0.0147096 0.0019148 12 0.0000454 0.0201002 0.0003199 0.0004989 0.0007116 13 0.0000454 0.0201002 0.0003199 0.0004989 0.0001274 6 7 8 9 10 6 2.0348373 7 0.0025971 0.7287731 8 0.0070779 0.0340825 0.4269422 9 0.0019221 0.0305822 0.0825175 0.4031644 10 0.0187161 0.0305822 0.0825175 0.0324211 0.4031644 11 0.0019148 0.1086418 0.0565921 0.0143159 0.0143159 12 0.0001274 0.0950965 0.0321203 0.1012361 0.0148209 13 0.0007116 0.0950965 0.0321203 0.0148209 0.1012361 11 12 13 11 0.6510847 12 0.0359704 0.5387708 13 0.0359704 0.0255476 0.5387708 INITIAL LOCALIZATION SUMS ARE DIAGONAL SUM D= 25.2943225409 COULOMB SUM C= 128.1224849499 EXCHANGE SUM X= 31.9325036340 BEGINNING 2X2 JACOBI ROTATIONS... 33 PAIR ROTATIONS WHEN CONVERGED TO 1.00E-01 74 PAIR ROTATIONS WHEN CONVERGED TO 1.00E-02 332 PAIR ROTATIONS WHEN CONVERGED TO 1.00E-03 2407 PAIR ROTATIONS WHEN CONVERGED TO 1.00E-04 774 PAIR ROTATIONS WHEN CONVERGED TO 1.00E-05 808 PAIR ROTATIONS WHEN CONVERGED TO 1.00E-06 4428 TOTAL PAIR ROTATIONS REQUIRED TO CONVERGE TO 1.00E-06 FINAL COULOMB AND EXCHANGE INTEGRALS COULOMB INTEGRAL MATRIX 1 2 3 4 5 1 9.3823071 2 0.3599768 4.8482500 3 2.5819412 0.3697715 2.2620841 4 2.5819415 0.3697765 1.7543832 2.2620844 5 2.5818319 0.3327239 1.7541990 1.7541992 2.2608614 6 2.5819410 0.3697701 1.7543830 1.7543831 1.7541989 7 0.5345552 0.8746161 0.5462258 0.5462349 0.4771166 8 0.4774210 0.2452070 0.4307569 0.4834677 0.4929629 9 0.4774211 0.2452069 0.4834704 0.4834704 0.4929650 10 0.4774211 0.2452070 0.4834764 0.4307565 0.4929557 11 0.3451839 0.9791497 0.3504001 0.3504037 0.3212138 12 0.3451844 0.9791493 0.3564151 0.3504043 0.3212143 13 0.3451845 0.9791492 0.3504002 0.3564190 0.3212147 6 7 8 9 10 6 2.2620839 7 0.5462236 0.7935116 8 0.4834750 0.3056177 0.6345593 9 0.4307571 0.3056173 0.3145598 0.6345592 10 0.4834741 0.3056177 0.3145598 0.3145598 0.6345593 11 0.3564135 0.6055029 0.2464161 0.2350396 0.2464164 12 0.3503993 0.6055029 0.2350397 0.2464168 0.2464163 13 0.3503994 0.6055029 0.2464168 0.2464165 0.2350396 11 12 13 11 0.8047551 12 0.6258192 0.8047548 13 0.6258192 0.6258191 0.8047547 EXCHANGE INTEGRAL MATRIX 1 2 3 4 5 1 9.3823071 2 0.0000053 4.8482500 3 0.0731854 0.0000494 2.2620841 4 0.0731855 0.0000495 0.1635336 2.2620844 5 0.0732725 0.0000447 0.1634907 0.1634907 2.2608614 6 0.0731854 0.0000494 0.1635336 0.1635336 0.1634907 7 0.0008392 0.0130858 0.0034262 0.0034269 0.0015626 8 0.0006995 0.0001088 0.0014809 0.0025568 0.0031461 9 0.0006995 0.0001088 0.0025570 0.0025570 0.0031463 10 0.0006995 0.0001088 0.0025575 0.0014810 0.0031454 11 0.0001112 0.0167664 0.0005035 0.0005036 0.0002047 12 0.0001112 0.0167664 0.0004462 0.0005036 0.0002047 13 0.0001112 0.0167664 0.0005036 0.0004462 0.0002047 6 7 8 9 10 6 2.2620839 7 0.0034260 0.7935116 8 0.0025574 0.0042234 0.6345593 9 0.0014809 0.0042234 0.0085907 0.6345592 10 0.0025573 0.0042234 0.0085907 0.0085907 0.6345593 11 0.0004462 0.0525141 0.0013200 0.0039675 0.0013200 12 0.0005035 0.0525142 0.0039675 0.0013200 0.0013200 13 0.0005035 0.0525142 0.0013200 0.0013200 0.0039675 11 12 13 11 0.8047551 12 0.0562534 0.8047548 13 0.0562534 0.0562533 0.8047547 FINAL LOCALIZATION SUMS ARE DIAGONAL SUM D= 28.3891248846 COULOMB SUM C= 128.1224849499 EXCHANGE SUM X= 31.9325036340 LOCALIZATION TRANSFORMATION 1 2 3 4 5 1 0.9823570 -0.0001219 0.0933119 -0.0933119 0.0931295 2 -0.0001546 0.9905645 0.0011638 -0.0011647 -0.0015089 3 -0.1835315 0.0007876 0.4871770 -0.4871765 0.4891803 4 0.0003280 -0.0017684 -0.2875597 0.2876741 0.8603922 5 -0.0000004 -0.0000009 0.4063762 -0.4064339 0.0000630 6 0.0000000 -0.0000005 -0.7039904 -0.7039104 0.0000702 7 -0.0174494 -0.1205682 0.0443767 -0.0443827 -0.0146316 8 -0.0302833 0.0419914 0.0356715 -0.0356672 0.0901510 9 0.0000002 0.0000005 -0.0378635 0.0378679 -0.0000054 10 0.0000003 -0.0000005 0.0655909 0.0655843 -0.0000063 11 0.0083196 -0.0497810 -0.0365386 0.0365472 0.0584057 12 0.0000003 -0.0000003 -0.0071207 0.0071214 0.0000004 13 0.0000002 -0.0000001 0.0123342 0.0123344 -0.0000009 6 7 8 9 10 1 0.0933114 0.0075178 0.0063447 -0.0063446 0.0063443 2 0.0011629 0.0481043 -0.0025611 0.0025604 -0.0025603 3 0.4871773 -0.0692077 -0.0581068 0.0581075 -0.0581061 4 -0.2875281 0.0907995 -0.0333583 0.0333565 -0.0333593 5 -0.8128728 0.0000009 0.0370945 0.0741917 0.0370954 6 0.0000099 0.0000003 -0.0642525 -0.0000001 0.0642509 7 0.0443755 0.7041339 0.1027045 -0.1027053 0.1027050 8 0.0356726 0.0671286 0.5417061 -0.5417059 0.5417064 9 0.0757357 0.0000036 0.3641476 0.7282960 0.3641472 10 -0.0000010 0.0000001 -0.6307218 -0.0000002 0.6307222 11 -0.0365365 -0.6959054 0.1574918 -0.1574903 0.1574918 12 0.0142404 -0.0000043 0.1807955 0.3615905 0.1807956 13 0.0000001 -0.0000006 -0.3131479 0.0000010 0.3131474 11 12 13 1 -0.0010154 -0.0010155 -0.0010154 2 0.0740309 0.0740314 0.0740311 3 0.0050043 0.0050042 0.0050045 4 -0.0025660 -0.0025669 -0.0025675 5 0.0208366 -0.0104193 -0.0104178 6 0.0000002 0.0180437 -0.0180444 7 0.3879793 0.3879811 0.3879816 8 -0.1830602 -0.1830599 -0.1830585 9 0.3612696 -0.1806417 -0.1806310 10 0.0000065 0.3128670 -0.3128742 11 0.3791889 0.3791815 0.3791807 12 -0.7319247 0.3659765 0.3659529 13 -0.0000132 -0.6338594 0.6338731 FOCK OPERATOR FOR THE LOCALIZED ORBITALS IS 1 2 3 4 5 1 -77.0295252 2 0.0123310 -20.0355161 3 -6.6152294 -0.0235822 -6.5344702 4 6.6152312 0.0235975 1.1397615 -6.5344682 5 -6.6006009 0.0327628 -1.1448791 1.1448792 -6.5309499 6 -6.6151933 -0.0235684 -1.1397598 1.1397586 -1.1448758 7 -0.6624986 -0.8812090 0.2829189 -0.2829638 -0.1933593 8 -0.5604777 0.0525489 -0.1971906 -0.2409171 0.2782670 9 0.5604752 -0.0525360 -0.2409317 0.2409336 -0.2782741 10 -0.5604503 0.0525335 0.2409620 0.1971921 0.2782276 11 0.0888412 -1.4179912 -0.0658411 0.0658527 0.0129744 12 0.0888473 -1.4180023 0.0540068 0.0658415 0.0129825 13 0.0888440 -1.4179966 -0.0658536 -0.0539951 0.0129956 6 7 8 9 10 6 -6.5344647 7 0.2829113 -1.0451201 8 0.2409514 -0.0813292 -0.7253495 9 0.1971845 0.0813304 0.1109401 -0.7253496 10 0.2409473 -0.0813294 -0.1109394 0.1109397 -0.7253483 11 0.0540131 -0.2702053 -0.0199309 -0.0624609 -0.0199339 12 -0.0658508 -0.2702067 0.0624618 0.0199345 -0.0199321 13 -0.0658455 -0.2702064 -0.0199333 0.0199329 0.0624599 11 12 13 11 -0.7276352 12 -0.2588904 -0.7276375 13 -0.2588901 -0.2588913 -0.7276368 EDMISTON-RUEDENBERG ENERGY LOCALIZED ORBITALS 1 2 3 4 5 1 P 1 S 1.023960 0.000264 -0.054088 0.054088 -0.054007 2 P 1 S -0.121625 -0.001478 0.491593 -0.491593 0.490254 3 P 1 X 0.000000 -0.000001 0.403068 -0.403125 0.000062 4 P 1 Y 0.000000 0.000000 -0.698258 -0.698179 0.000070 5 P 1 Z -0.000388 -0.004053 0.285425 -0.285538 -0.855708 6 P 1 S -0.133200 -0.002318 0.115598 -0.115596 0.130103 7 P 1 X 0.000000 0.000000 0.019822 -0.019825 0.000003 8 P 1 Y 0.000000 0.000000 -0.034339 -0.034335 0.000004 9 P 1 Z 0.000755 -0.001755 0.016088 -0.016095 -0.047148 10 P 1 S -0.005055 -0.020676 -0.014766 0.014762 -0.057237 11 P 1 X 0.000000 0.000000 -0.018303 0.018306 -0.000003 12 P 1 Y 0.000000 0.000000 0.031708 0.031704 -0.000003 13 P 1 Z 0.001017 -0.005335 -0.005286 0.005290 0.036695 14 P 1 XX 0.057616 0.000680 -0.044428 0.044428 -0.047520 15 P 1 YY 0.057616 0.000680 -0.040560 0.040560 -0.047519 16 P 1 ZZ 0.060132 -0.000401 -0.044337 0.044337 -0.047539 17 P 1 XY 0.000000 0.000000 -0.003868 -0.003868 0.000000 18 P 1 XZ 0.000000 0.000000 0.001995 -0.001995 0.000000 19 P 1 YZ 0.000000 0.000000 -0.003456 -0.003455 0.000000 20 O 2 S -0.000448 -1.008275 0.002190 -0.002190 -0.003251 21 O 2 S 0.000355 -0.063935 -0.003052 0.003052 0.003306 22 O 2 X 0.000000 0.000000 -0.003753 0.003754 -0.000001 23 O 2 Y 0.000000 0.000000 0.006502 0.006501 -0.000001 24 O 2 Z -0.006293 0.014466 0.021073 -0.021077 -0.019970 25 O 2 S -0.001090 0.153056 -0.008143 0.008147 0.024125 26 O 2 X 0.000000 0.000000 -0.003204 0.003204 -0.000001 27 O 2 Y 0.000000 0.000000 0.005551 0.005549 -0.000001 28 O 2 Z -0.004633 -0.000087 0.026081 -0.026086 -0.035459 29 H 3 S 0.002590 -0.001245 0.020981 0.014427 -0.018175 30 H 3 S 0.006418 0.003398 0.015188 0.010257 -0.001671 31 H 4 S 0.002590 -0.001245 -0.014431 -0.020982 -0.018171 32 H 4 S 0.006417 0.003398 -0.010258 -0.015187 -0.001669 33 H 5 S 0.002590 -0.001245 -0.014429 0.014429 -0.018175 34 H 5 S 0.006418 0.003398 -0.010257 0.010258 -0.001671 6 7 8 9 10 1 P 1 S -0.054089 -0.007954 -0.006397 0.006397 -0.006397 2 P 1 S 0.491593 0.111773 0.098526 -0.098526 0.098527 3 P 1 X -0.806254 0.000000 -0.037176 -0.074349 -0.037175 4 P 1 Y 0.000010 0.000000 0.064387 0.000000 -0.064389 5 P 1 Z 0.285393 0.085773 -0.033426 0.033427 -0.033425 6 P 1 S 0.115599 -0.243820 -0.164983 0.164984 -0.164983 7 P 1 X -0.039651 0.000001 0.152921 0.305843 0.152921 8 P 1 Y 0.000000 0.000000 -0.264867 0.000000 0.264867 9 P 1 Z 0.016086 -0.329114 0.135913 -0.135912 0.135913 10 P 1 S -0.014767 -0.047791 -0.179427 0.179427 -0.179427 11 P 1 X 0.036612 0.000001 0.042940 0.085881 0.042940 12 P 1 Y 0.000000 0.000000 -0.074374 0.000000 0.074374 13 P 1 Z -0.005285 -0.034826 0.060532 -0.060532 0.060532 14 P 1 XX -0.038626 0.024753 -0.002823 0.080521 -0.002823 15 P 1 YY -0.046362 0.024753 -0.054622 -0.023077 -0.054622 16 P 1 ZZ -0.044338 -0.114285 0.003781 -0.003781 0.003781 17 P 1 XY 0.000000 0.000000 0.051799 0.000000 -0.051799 18 P 1 XZ -0.003990 0.000001 -0.040503 -0.081006 -0.040503 19 P 1 YZ 0.000000 0.000000 0.070153 0.000000 -0.070153 20 O 2 S 0.002191 0.040001 -0.003612 0.003613 -0.003613 21 O 2 S -0.003051 -0.095078 0.006818 -0.006818 0.006818 22 O 2 X 0.007508 0.000003 -0.012411 -0.024823 -0.012412 23 O 2 Y 0.000000 0.000000 0.021498 0.000000 -0.021497 24 O 2 Z 0.021072 0.360528 -0.021616 0.021615 -0.021615 25 O 2 S -0.008143 -0.150017 0.019975 -0.019975 0.019975 26 O 2 X 0.006410 0.000003 -0.025430 -0.050859 -0.025430 27 O 2 Y 0.000000 0.000000 0.044046 -0.000001 -0.044046 28 O 2 Z 0.026079 0.342671 -0.025995 0.025994 -0.025995 29 H 3 S -0.014430 0.016056 -0.293691 -0.022264 0.022264 30 H 3 S -0.010257 0.036117 -0.366212 -0.099997 0.099997 31 H 4 S -0.014430 0.016056 0.022264 -0.022264 -0.293691 32 H 4 S -0.010257 0.036117 0.099997 -0.099997 -0.366212 33 H 5 S 0.020981 0.016056 0.022264 0.293691 0.022264 34 H 5 S 0.015187 0.036116 0.099997 0.366212 0.099997 11 12 13 1 P 1 S 0.001245 0.001245 0.001244 2 P 1 S -0.014554 -0.014553 -0.014552 3 P 1 X -0.032833 0.016416 0.016416 4 P 1 Y -0.000001 -0.028435 0.028435 5 P 1 Z -0.009582 -0.009580 -0.009579 6 P 1 S 0.050286 0.050285 0.050284 7 P 1 X 0.093458 -0.046731 -0.046728 8 P 1 Y 0.000002 0.080937 -0.080939 9 P 1 Z 0.053212 0.053210 0.053210 10 P 1 S 0.015344 0.015344 0.015344 11 P 1 X 0.200318 -0.100163 -0.100157 12 P 1 Y 0.000004 0.173479 -0.173483 13 P 1 Z 0.004180 0.004180 0.004180 14 P 1 XX -0.004672 0.008436 0.008436 15 P 1 YY 0.012806 -0.000303 -0.000303 16 P 1 ZZ 0.009679 0.009678 0.009678 17 P 1 XY 0.000000 0.008739 -0.008739 18 P 1 XZ 0.095350 -0.047677 -0.047674 19 P 1 YZ 0.000002 0.082575 -0.082576 20 O 2 S 0.060048 0.060047 0.060047 21 O 2 S -0.131213 -0.131213 -0.131213 22 O 2 X 0.380704 -0.190359 -0.190347 23 O 2 Y 0.000007 0.329697 -0.329704 24 O 2 Z -0.126970 -0.126967 -0.126967 25 O 2 S -0.457099 -0.457097 -0.457097 26 O 2 X 0.443781 -0.221899 -0.221885 27 O 2 Y 0.000008 0.384322 -0.384330 28 O 2 Z -0.125261 -0.125258 -0.125257 29 H 3 S 0.011372 -0.030305 0.011373 30 H 3 S 0.075253 -0.186441 0.075258 31 H 4 S 0.011373 0.011372 -0.030305 32 H 4 S 0.075258 0.075253 -0.186441 33 H 5 S -0.030305 0.011373 0.011372 34 H 5 S -0.186441 0.075259 0.075253 ... DONE WITH ENERGY LOCALIZATION ... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 62.50% NORMALIZED MULL. POP. FOR EACH LMO 1 1.000 0.000 0.000 0.000 0.000 2 0.000 1.000 0.000 0.000 0.000 3 1.000-0.001 0.001 0.000 0.000 4 1.000-0.001 0.000 0.001 0.000 5 0.998 0.001 0.000 0.000 0.000 6 1.000-0.001 0.000 0.000 0.001 7 0.402 0.603-0.001-0.001-0.001 8 0.469-0.002 0.550-0.009-0.009 9 0.469-0.002-0.009-0.009 0.550 10 0.469-0.002-0.009 0.550-0.009 11 0.097 0.903-0.001-0.001 0.002 12 0.097 0.903 0.002-0.001-0.001 13 0.097 0.903-0.001 0.002-0.001 ATOMS ARE ASSIGNED TO THE LMOS BASED ON THEIR MULLIKEN POPULATION. (MULLIKEN POP. THRESHOLD(VMTOL)=0.150 WAS USED) LMO NUCLEAR CHARGE IS IN (). THE LMOS HAVE BEEN REORDERED BASED ON THEIR CONNECTIVITY. (SEE THE MANUAL FOR FURTHER DETAILS) ORBITAL 1 BELONGS TO ATOM(S) 1 (2.00) ORBITAL 2 BELONGS TO ATOM(S) 1 (2.00) ORBITAL 3 BELONGS TO ATOM(S) 1 (2.00) ORBITAL 4 BELONGS TO ATOM(S) 1 (2.00) ORBITAL 5 BELONGS TO ATOM(S) 1 (2.00) ORBITAL 6 BELONGS TO ATOM(S) 1 (1.00) 2 (1.00) ORBITAL 7 BELONGS TO ATOM(S) 1 (1.00) 3 (1.00) ORBITAL 8 BELONGS TO ATOM(S) 1 (1.00) 4 (1.00) ORBITAL 9 BELONGS TO ATOM(S) 1 (1.00) 5 (1.00) ORBITAL 10 BELONGS TO ATOM(S) 2 (2.00) ORBITAL 11 BELONGS TO ATOM(S) 2 (1.67) 1 (0.33) ORBITAL 12 BELONGS TO ATOM(S) 2 (1.67) 1 (0.33) ORBITAL 13 BELONGS TO ATOM(S) 2 (1.67) 1 (0.33) ENERGY DECOMPOSITION INTO LCDS LMO KE N-E PE E-E PE N-N PE TOTAL E 1 229.577966 -285.958318 36.466209 4.021215 -15.892929 2 25.776426 -101.214746 24.118462 4.021215 -47.298644 3 25.776438 -101.214785 24.118497 4.021215 -47.298636 4 25.788072 -100.977636 23.879049 4.021215 -47.289300 5 25.776437 -101.214737 24.118453 4.021215 -47.298633 6 3.451578 -58.873617 13.114200 5.034817 -37.273022 7 1.430977 -43.920456 9.147798 5.977469 -27.364212 8 1.430983 -43.920458 9.147798 5.977469 -27.364208 9 1.430977 -43.920457 9.147799 5.977469 -27.364212 10 61.119722 -96.382540 17.483748 6.048420 -11.730650 11 3.703337 -46.967897 11.190148 5.710552 -26.363860 12 3.703330 -46.967901 11.190153 5.710552 -26.363866 13 3.703331 -46.967901 11.190153 5.710552 -26.363865 412.669572 -1118.501448 224.312466 66.253374 -415.266036 INTRA- AND INTER-LCD ENERGY 1 2 3 4 5 1 179.1568439 -30.0717404 -30.0717404 -30.0717067 -30.0717406 2 -30.0717404 17.5170642 -7.1762132 -7.1761988 -7.1762129 3 -30.0717404 -7.1762132 17.5170755 -7.1761992 -7.1762132 4 -30.0717067 -7.1761988 -7.1761992 17.5281663 -7.1761989 5 -30.0717406 -7.1762129 -7.1762132 -7.1761989 17.5170755 6 -14.9531023 -2.6216894 -2.6216773 -2.7208079 -2.6216923 7 -14.9526449 -2.6963696 -2.6294374 -2.6190556 -2.6294285 8 -14.9526449 -2.6294272 -2.6963708 -2.6190641 -2.6294299 9 -14.9526449 -2.6294341 -2.6294344 -2.6190534 -2.6963694 10 -0.0000118 -0.0001414 -0.0001414 -0.0000982 -0.0001414 11 -4.9839319 -0.8834555 -0.8834570 -0.8796949 -0.8713692 12 -4.9839319 -0.8713692 -0.8834566 -0.8796949 -0.8834561 13 -4.9839319 -0.8834565 -0.8713701 -0.8796942 -0.8834558 6 7 8 9 10 1 -14.9531023 -14.9526449 -14.9526449 -14.9526449 -0.0000118 2 -2.6216894 -2.6963696 -2.6294272 -2.6294341 -0.0001414 3 -2.6216773 -2.6294374 -2.6963708 -2.6294344 -0.0001414 4 -2.7208079 -2.6190556 -2.6190641 -2.6190534 -0.0000982 5 -2.6216923 -2.6294285 -2.6294299 -2.6963694 -0.0001414 6 1.7688006 -0.4375745 -0.4375747 -0.4375749 -7.7835504 7 -0.4375745 -0.3091099 -0.3883631 -0.3883630 -0.0002150 8 -0.4375747 -0.3883631 -0.3091042 -0.3883632 -0.0002150 9 -0.4375749 -0.3883630 -0.3883632 -0.3091097 -0.0002150 10 -7.7835504 -0.0002150 -0.0002150 -0.0002150 34.9521969 11 -1.4688596 -0.0988365 -0.0988362 -0.1159775 -12.9660393 12 -1.4688595 -0.1159778 -0.0988367 -0.0988362 -12.9660390 13 -1.4688595 -0.0988363 -0.1159779 -0.0988365 -12.9660391 11 12 13 1 -4.9839319 -4.9839319 -4.9839319 2 -0.8834555 -0.8713692 -0.8834565 3 -0.8834570 -0.8834566 -0.8713701 4 -0.8796949 -0.8796949 -0.8796942 5 -0.8713692 -0.8834561 -0.8834558 6 -1.4688596 -1.4688595 -1.4688595 7 -0.0988365 -0.1159778 -0.0988363 8 -0.0988362 -0.0988367 -0.1159779 9 -0.1159775 -0.0988362 -0.0988365 10 -12.9660393 -12.9660390 -12.9660391 11 1.1706703 -2.1420364 -2.1420363 12 -2.1420364 1.1706637 -2.1420357 13 -2.1420363 -2.1420357 1.1706654 LCD DIPOLES LMO XP YP ZP MUX MUY MUZ TOTAL 1 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00010 0.00010 2 0.11373 -0.19702 0.08105 -0.57815 1.00158 -0.41201 1.22767 3 0.11375 0.19700 0.08108 -0.57824 -1.00146 -0.41218 1.22767 4 0.00002 0.00002 -0.24441 -0.00009 -0.00010 1.24247 1.24247 5 -0.22750 0.00000 0.08104 1.15649 -0.00001 -0.41197 1.22767 6 0.00000 0.00000 1.79063 0.00002 0.00000 -2.04145 2.04145 7 -0.88957 1.54078 -0.91211 1.55954 -2.70121 1.55257 3.48413 8 -0.88957 -1.54078 -0.91211 1.55954 2.70121 1.55257 3.48413 9 1.77914 0.00000 -0.91211 -3.11909 0.00000 1.55257 3.48413 10 0.00000 0.00000 2.77832 0.00000 0.00000 -0.00117 0.00117 11 -0.53264 -0.00001 2.74031 2.70768 0.00005 -2.16171 3.46475 12 0.26633 -0.46127 2.74031 -1.35389 2.34490 -2.16169 3.46475 13 0.26631 0.46128 2.74030 -1.35381 -2.34495 -2.16168 3.46475 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:40 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.134 + 0.28 = 0.163 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 29861 Jun 20 13:28 /mnt/disk2/nikita/scr/exam26.dat -rw-r--r-- 1 nikita 1684 Jun 20 13:28 /mnt/disk2/nikita/scr/exam26.F05 -rw-r--r-- 1 nikita 1260112 Jun 20 13:28 /mnt/disk2/nikita/scr/exam26.F08 -rw-r--r-- 1 nikita 180752 Jun 20 13:28 /mnt/disk2/nikita/scr/exam26.F09 -rw-r--r-- 1 nikita 1766880 Jun 20 13:28 /mnt/disk2/nikita/scr/exam26.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:43 EDT 2013 0.255u 0.136s 0:03.63 10.4% 0+0k 0+0io 0pf+0w