----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:53 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 192662012 480336788 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 exam15.inp to your run's scratch directory... cp tests/standard/exam15.inp /mnt/disk2/nikita/scr/exam15.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam15 -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 exam15 ****************************************************** * 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 13:27:53 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 15. INPUT CARD>! C2- diatom, in the electronic state doublet-pi-u. INPUT CARD>! This illustrates a open shell SCF calculation, using INPUT CARD>! fed in coupling coefficients, and the GVB/ROHF code. INPUT CARD>! INPUT CARD>! The FINAL energy is -75.5579181058 after 8 iterations. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=GVB MULT=2 ICHARG=-1 UNITS=BOHR $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=DH NDFUNC=1 POLAR=DUNNING $END INPUT CARD> $DATA INPUT CARD>C2-...DOUBLET-PI-UNGERADE...OPEN SHELL SCF INPUT CARD>DNH 4 INPUT CARD> INPUT CARD>CARBON 6.0 0.0 0.0 -1.233 INPUT CARD> $END INPUT CARD> $GUESS GUESS=MOREAD NORB=30 INPUT CARD> NORDER=1 IORDER(5)=7,5,6 $END INPUT CARD> $SCF NCO=5 NSETO=1 NO=2 COUPLE=.TRUE. INPUT CARD> F(1)=1.0, 0.75 INPUT CARD> ALPHA(1)=2.0, 1.5, 1.00 INPUT CARD> BETA(1)=-1., -.75, -0.5 $END INPUT CARD> INPUT CARD>--- RHF ORBITALS --- GENERATED AT 14:05:16THU MAR 24/88 INPUT CARD> CC R(C-C) = 2 * 1.233 BOHR BAS=831+1D INPUT CARD>E(RHF)= -75.3856001855, E(NUC)= 14.5985401460, 18 ITERS INPUT CARD> $VEC INPUT CARD> 1 1-7.06500288E-01-1.39103044E-03-3.57452331E-04 0.0 0.0 INPUT CARD> 1 2 3.92819045E-04 0.0 0.0 6.10548532E-05-1.15459899E-04 INPUT CARD> 1 3-1.15459899E-04-2.50586118E-04 0.0 0.0 0.0 INPUT CARD> 1 4-7.06500288E-01-1.39103044E-03-3.57452331E-04 0.0 0.0 INPUT CARD> 1 5-3.92819045E-04 0.0 0.0 -6.10548533E-05-1.15459899E-04 INPUT CARD> 1 6-1.15459899E-04-2.50586118E-04 0.0 0.0 0.0 INPUT CARD> 2 1-7.06869243E-01-8.84733631E-04-6.47089991E-04 0.0 0.0 INPUT CARD> 2 2-5.89948085E-05 0.0 0.0 2.08449115E-04-1.11971746E-04 INPUT CARD> 2 3-1.11971746E-04 6.02658686E-05 0.0 0.0 0.0 INPUT CARD> 2 4 7.06869243E-01 8.84733631E-04 6.47089991E-04 0.0 0.0 INPUT CARD> 2 5-5.89948085E-05 0.0 0.0 2.08449115E-04 1.11971746E-04 INPUT CARD> 2 6 1.11971746E-04-6.02658686E-05 0.0 0.0 0.0 INPUT CARD> 3 1 1.70251797E-01-3.57066643E-01-2.12449183E-01 0.0 0.0 INPUT CARD> 3 2 1.70054207E-01 0.0 0.0 -1.50515565E-02 6.26152797E-03 INPUT CARD> 3 3 6.26152797E-03-2.42042627E-02 0.0 0.0 0.0 INPUT CARD> 3 4 1.70251797E-01-3.57066643E-01-2.12449183E-01 0.0 0.0 INPUT CARD> 3 5-1.70054207E-01 0.0 0.0 1.50515565E-02 6.26152797E-03 INPUT CARD> 3 6 6.26152797E-03-2.42042627E-02 0.0 0.0 0.0 INPUT CARD> 4 1 1.51967030E-01-3.54927216E-01-4.41541125E-01 0.0 0.0 INPUT CARD> 4 2-2.08199110E-01 0.0 0.0 -6.31252169E-02-5.24246216E-03 INPUT CARD> 4 3-5.24246216E-03 2.41570946E-03 0.0 0.0 0.0 INPUT CARD> 4 4-1.51967030E-01 3.54927216E-01 4.41541125E-01 0.0 0.0 INPUT CARD> 4 5-2.08199110E-01 0.0 0.0 -6.31252169E-02 5.24246216E-03 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DH IGAUSS= 0 POLAR=DUNNING NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- C2-...DOUBLET-PI-UNGERADE...OPEN SHELL SCF THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 1.2330000000 CARBON 6.0 0.0000000000 0.0000000000 -1.2330000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 1 CARB 0.0000000 1.3049511 * 2 CARB 1.3049511 * 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) CARBON 7 S 1 4233.0000000 0.001219999687 7 S 2 634.9000000 0.009341997607 7 S 3 146.1000000 0.045451988358 7 S 4 42.5000000 0.154656960385 7 S 5 14.1900000 0.358865908077 7 S 6 5.1480000 0.438631887645 7 S 7 1.9670000 0.145917962623 8 S 8 5.1480000 -0.168366956056 8 S 9 0.4962000 1.060090723318 9 S 10 0.1533000 1.000000000000 10 P 11 18.1600000 0.018538999809 10 P 12 3.9860000 0.115435998814 10 P 13 1.1430000 0.386187996031 10 P 14 0.3594000 0.640113993421 11 P 15 0.1146000 1.000000000000 12 D 16 0.7500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 30 NUMBER OF ELECTRONS = 13 CHARGE OF MOLECULE = -1 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 NUMBER OF OCCUPIED ORBITALS (BETA ) = 6 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 14.5985401460 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=GVB RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 2 ICHARG= -1 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =BOHR 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 30 2 1 ************************* ROHF-GVB INPUT PARAMETERS ************************* NORB = 7 NCO = 5 NPAIR = 0 NSETO = 1 NO = 2 OPEN SHELL ORBITALS SET 1 HAS ORBS 6 7 ---------------------------- ROHF-GVB COUPLING PARAMETERS ---------------------------- F VECTOR (OCCUPANCIES) 1 1.0000000000 2 0.7500000000 ALPHA COUPLING COEFFICEINTS 1 2 1 2.0000000 2 1.5000000 1.0000000 BETA COUPLING COEFFICIENTS 1 2 1 -1.0000000 2 -0.7500000 -0.5000000 ------------------------------- 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 DNH, NAXIS= 4, ORDER=16 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1G = 7 A1U = 0 B1G = 1 B1U = 1 A2G = 0 A2U = 7 B2G = 1 B2U = 1 EG = 3 EU = 3 ..... 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 30 NORDER= 1 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 1=A1G 2=A2U 3=A1G 4=A2U 5=A1G 6=EU 7=EU 8=EG 9=EG 10=A2U 11=A1G 12=EU 13=EU 14=EG 15=EG 16=A1G 17=A2U 18=A2U 19=EU 20=EU 21=?B2G 22=?B1G 23=?B1U 24=?B2U 25=A1G 26=EG 27=EG 28=A2U 29=A1G 30=A2U ...... 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 66.67% ---------------------- 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 90474 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 = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 5 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 32 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 124 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 595 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 2269 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 14905 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% ------------------------ ROHF-GVB SCF CALCULATION ------------------------ GVB STEP WILL USE 129703 WORDS OF MEMORY. RSTRCT FORCED TRUE BY THE PRESENCE OF DEGENERATE OPEN SHELLS. MAXIT= 30 NPUNCH= 2 SQCDF TOL=1.0000E-05 NUCLEAR ENERGY= 14.5985401460 EXTRAP=T DAMP=F SHIFT=F RSTRCT=T DIIS=T SOSCF=F ITER EX TOTAL ENERGY E CHANGE SQCDF DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 0 0 -75.520671107 -75.520671107 0.143792617 0.069522204 1 1 -75.554901092 -0.034229984 0.032905793 0.019123977 2 2 -75.557511946 -0.002610854 0.015998144 0.004991225 3 3 -75.557898157 -0.000386211 0.003984054 0.001064313 4 4 -75.557917437 -0.000019281 0.000760565 0.000174324 5 5 -75.557918093 -0.000000655 0.000113457 0.000036916 6 6 -75.557918106 -0.000000013 0.000004505 0.000002088 7 7 -75.557918106 0.000000000 0.000000367 0.000000138 8 8 -75.557918106 0.000000000 0.000000055 0.000000023 ----------------- DENSITY CONVERGED ----------------- FINAL GVB ENERGY IS -75.5579181058 AFTER 8 ITERATIONS ---------------------------- SCF STATISTICS PER ITERATION ---------------------------- NUMBER OF INTEGRAL PASSES 1 FOCK FORMATION TIME 0.003 GEMINAL OPT TIME 0.000 MIXORB OPT TIME 0.000 OCBSE OPT TIME 0.000 THE MAXIMUM LAGRANGIAN ASYMMETRY IS 5.2041823E-18 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- 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 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 14 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 20 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 21 ( 16) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 22 ( 16) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 23 ( 17) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 24 ( 17) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 25 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%) MO 26 ( 19) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 27 ( 19) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 28 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%) MO 29 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.9799 -10.9778 -0.7192 -0.2543 -0.1340 A1G A2U A1G A2U A1G 1 C 1 S 0.706268 0.706726 -0.165411 -0.142509 -0.045627 2 C 1 S 0.002291 0.001852 0.315350 0.300741 0.060409 3 C 1 S 0.000468 0.001524 0.217756 0.342498 0.372438 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 Z -0.001178 -0.001240 -0.221656 0.231625 0.492389 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000450 -0.000252 0.016765 0.150788 0.188839 10 C 1 XX -0.000387 -0.000282 -0.008373 0.007960 0.004849 11 C 1 YY -0.000387 -0.000282 -0.008373 0.007960 0.004849 12 C 1 ZZ 0.000463 0.000854 0.031903 -0.006608 -0.029919 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.706268 -0.706726 -0.165411 0.142509 -0.045627 17 C 2 S 0.002291 -0.001852 0.315350 -0.300741 0.060409 18 C 2 S 0.000468 -0.001524 0.217756 -0.342498 0.372438 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 2 Z 0.001178 -0.001240 0.221656 0.231625 -0.492389 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 2 Z -0.000450 -0.000252 -0.016765 0.150788 -0.188839 25 C 2 XX -0.000387 0.000282 -0.008373 -0.007960 0.004849 26 C 2 YY -0.000387 0.000282 -0.008373 -0.007960 0.004849 27 C 2 ZZ 0.000463 -0.000854 0.031903 0.006608 -0.029919 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.0995 -0.0995 0.4344 0.4344 0.5236 EU EU EG EG A2U 1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.106650 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.028625 3 C 1 S 0.000000 0.000000 0.000000 0.000000 3.071203 4 C 1 X -0.138777 0.421854 -0.101811 0.313469 0.000000 5 C 1 Y 0.421854 0.138777 0.313469 0.101811 0.000000 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.061112 7 C 1 X -0.068935 0.209548 -0.294422 0.906505 0.000000 8 C 1 Y 0.209548 0.068935 0.906505 0.294422 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 -1.883526 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 -0.028397 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 -0.028397 12 C 1 ZZ 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ZZ 0.000000 0.000000 0.000000 0.000000 0.582932 28 C 2 XY 0.673421 0.011219 -0.729301 0.158309 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 2.9062 2.9062 3.2087 4.2893 4.6030 EG EG A2U A1G A2U 1 C 1 S 0.000000 0.000000 -0.065235 -0.337167 -0.371586 2 C 1 S 0.000000 0.000000 0.702866 2.145625 1.648615 3 C 1 S 0.000000 0.000000 1.244576 0.376954 2.015489 4 C 1 X -0.225484 -0.121768 0.000000 0.000000 0.000000 5 C 1 Y 0.121768 -0.225484 0.000000 0.000000 0.000000 6 C 1 Z 0.000000 0.000000 -1.159766 -0.081855 0.601167 7 C 1 X -0.155042 -0.083728 0.000000 0.000000 0.000000 8 C 1 Y 0.083728 -0.155042 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 -0.378120 0.005168 -0.644479 10 C 1 XX 0.000000 0.000000 -0.574749 -1.090698 -1.120299 11 C 1 YY 0.000000 0.000000 -0.574749 -1.090698 -1.120299 12 C 1 ZZ 0.000000 0.000000 1.063543 -1.139248 -1.698062 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.834537 0.450675 0.000000 0.000000 0.000000 15 C 1 YZ -0.450675 0.834537 0.000000 0.000000 0.000000 16 C 2 S 0.000000 0.000000 0.065235 -0.337167 0.371586 17 C 2 S 0.000000 0.000000 -0.702866 2.145625 -1.648615 18 C 2 S 0.000000 0.000000 -1.244576 0.376954 -2.015489 19 C 2 X 0.225484 0.121768 0.000000 0.000000 0.000000 20 C 2 Y -0.121768 0.225484 0.000000 0.000000 0.000000 21 C 2 Z 0.000000 0.000000 -1.159766 0.081855 0.601167 22 C 2 X 0.155042 0.083728 0.000000 0.000000 0.000000 23 C 2 Y -0.083728 0.155042 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 -0.378120 -0.005168 -0.644479 25 C 2 XX 0.000000 0.000000 0.574749 -1.090698 1.120299 26 C 2 YY 0.000000 0.000000 0.574749 -1.090698 1.120299 27 C 2 ZZ 0.000000 0.000000 -1.063543 -1.139248 1.698062 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.834537 0.450675 0.000000 0.000000 0.000000 30 C 2 YZ -0.450675 0.834537 0.000000 0.000000 0.000000 ... END OF ROHF-GVB SCF CALCULATION ... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% ---------------------------------------------------------------- PROPERTY VALUES FOR THE GVB SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -133.7844523819 TWO ELECTRON ENERGY = 43.6279941301 NUCLEAR REPULSION ENERGY = 14.5985401460 ------------------ TOTAL ENERGY = -75.5579181058 ELECTRON-ELECTRON POTENTIAL ENERGY = 43.6279941301 NUCLEUS-ELECTRON POTENTIAL ENERGY = -209.3609935529 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 14.5985401460 ------------------ TOTAL POTENTIAL ENERGY = -151.1344592768 TOTAL KINETIC ENERGY = 75.5765411710 VIRIAL RATIO (V/T) = 1.9997535867 --------------------------------------- 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 1.000000 1.000000 1.000000 1.000000 1.000000 2 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 1.500000 1.500000 1 0.750000 0.750000 2 0.750000 0.750000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99967 1.98232 2 C 1 S 0.77455 0.46756 3 C 1 S 0.88704 0.59028 4 C 1 X 0.48878 0.44280 5 C 1 Y 0.48878 0.44280 6 C 1 Z 1.05320 0.98966 7 C 1 X 0.25090 0.29326 8 C 1 Y 0.25090 0.29326 9 C 1 Z 0.25297 0.40229 10 C 1 XX -0.00004 0.16947 11 C 1 YY -0.00004 0.16947 12 C 1 ZZ 0.03265 0.22896 13 C 1 XY 0.00000 0.00000 14 C 1 XZ 0.01032 0.01395 15 C 1 YZ 0.01032 0.01395 16 C 2 S 1.99967 1.98232 17 C 2 S 0.77455 0.46756 18 C 2 S 0.88704 0.59028 19 C 2 X 0.48878 0.44280 20 C 2 Y 0.48878 0.44280 21 C 2 Z 1.05320 0.98966 22 C 2 X 0.25090 0.29326 23 C 2 Y 0.25090 0.29326 24 C 2 Z 0.25297 0.40229 25 C 2 XX -0.00004 0.16947 26 C 2 YY -0.00004 0.16947 27 C 2 ZZ 0.03265 0.22896 28 C 2 XY 0.00000 0.00000 29 C 2 XZ 0.01032 0.01395 30 C 2 YZ 0.01032 0.01395 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 5.6934471 2 0.8065529 5.6934471 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.500000 -0.500000 6.500000 -0.500000 2 CARBON 6.500000 -0.500000 6.500000 -0.500000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:54 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.61 + 0.24 = 0.86 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 15293 Jun 20 13:27 /mnt/disk2/nikita/scr/exam15.dat -rw-r--r-- 1 nikita 14389 Jun 20 13:27 /mnt/disk2/nikita/scr/exam15.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam15.F08 -rw-r--r-- 1 nikita 1766880 Jun 20 13:27 /mnt/disk2/nikita/scr/exam15.F10 -rw-r--r-- 1 nikita 18640 Jun 20 13:27 /mnt/disk2/nikita/scr/exam15.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:57 EDT 2013 0.277u 0.145s 0:03.56 11.5% 0+0k 0+0io 0pf+0w