----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:29:41 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 192544716 480454084 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 exam35.inp to your run's scratch directory... cp tests/standard/exam35.inp /mnt/disk2/nikita/scr/exam35.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam35 -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 exam35 ****************************************************** * 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 13:29:42 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! As atom...Test of relativistic energy correction, INPUT CARD>! by the Douglas-Kroll transformation to 3rd order. INPUT CARD>! INPUT CARD>! the FINAL DK3 energy is -2259.0955118153 INPUT CARD>! web page says -2259.095511826 INPUT CARD>! =1.997, =2.504 Bohr INPUT CARD>! INPUT CARD>! convergence of the DK transformation is typical, INPUT CARD>! 0th order -2234.2372862734 (non-relativistic) INPUT CARD>! 1st order -2264.6131852344 INPUT CARD>! 2nd order -2258.9450216276 INPUT CARD>! 3rd order -2259.0955118173 INPUT CARD>! inf. order -2259.0876044131 INPUT CARD>! in that 1st order way undershoots, 2nd order comes INPUT CARD>! back close, and 3rd order is not insubstantial. INPUT CARD>! INPUT CARD>! Compare with -2259.456841 which is the point INPUT CARD>! nucleus Dirac-Coulomb numerical Hartree-Fock from INPUT CARD>! L.Visscher, K.G.Dyall INPUT CARD>! At.Data Nucl.Data Tables 67, 207-224(1997), INPUT CARD>! noting that the present run does not include any INPUT CARD>! relativistic treatment of the 2e- potential. INPUT CARD>! INPUT CARD>! The Infinite Order Two Component (relwfn=iotc) INPUT CARD>! shows the limit of the Douglas-Kroll method, INPUT CARD>! and is preferred in practice. INPUT CARD>! INPUT CARD>! The uncontracted 20s15p9d basis set below is from INPUT CARD>! T.Tsuchiya, M.Abe, T.Nakajima, K.Hirao INPUT CARD>! J.Chem.Phys. 115, 4463-4472(2001) INPUT CARD>! using exponents downloaded from the web page of INPUT CARD>! this group at the University of Tokyo. A general INPUT CARD>! contraction of this basis can easily be obtained, INPUT CARD>! by manipulating the $VEC coefs produced by this run, INPUT CARD>! see ~/gamess/tools/dk3.f. INPUT CARD>! INPUT CARD>! The semicolon divides two lines of input that happen INPUT CARD>! to be given on a single physical line of the file. INPUT CARD>! INPUT CARD> $contrl scftyp=rohf mult=4 relwfn=dk ispher=1 $end INPUT CARD> $system timlim=2 mwords=2 $end INPUT CARD> $relwfn norder=3 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $radial nshell=2 idegsh(1)=1,3 memsh(1)=15, 16,17,18 $end INPUT CARD> $data INPUT CARD>illustration of 3rd order Douglas-Kroll for As INPUT CARD>Dnh 2 INPUT CARD> INPUT CARD>Arsenic 33.0 INPUT CARD> S 1 ; 1 7.2421890D+07 1.0 2000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- illustration of 3rd order Douglas-Kroll for As THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z ARSENIC 33.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 ARSE 1 ARSE 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) ARSENIC 1 S 1 72421890.0000000 1.000000000000 2 S 2 7704075.0000000 1.000000000000 3 S 3 1336573.0000000 1.000000000000 4 S 4 303943.5000000 1.000000000000 5 S 5 83289.2500000 1.000000000000 6 S 6 25994.4500000 1.000000000000 7 S 7 8979.5770000 1.000000000000 8 S 8 3366.7950000 1.000000000000 9 S 9 1346.4700000 1.000000000000 10 S 10 567.7458000 1.000000000000 11 S 11 249.2308000 1.000000000000 12 S 12 111.9952000 1.000000000000 13 S 13 46.3281400 1.000000000000 14 S 14 22.6112200 1.000000000000 15 S 15 10.9101100 1.000000000000 16 S 16 4.5498340 1.000000000000 17 S 17 2.1494630 1.000000000000 18 S 18 1.0337510 1.000000000000 19 S 19 0.3089246 1.000000000000 20 S 20 0.1120671 1.000000000000 21 P 21 49515.5800000 1.000000000000 22 P 22 8463.7830000 1.000000000000 23 P 23 2290.8560000 1.000000000000 24 P 24 779.6597000 1.000000000000 25 P 25 305.4569000 1.000000000000 26 P 26 130.9799000 1.000000000000 27 P 27 59.6989600 1.000000000000 28 P 28 28.4087900 1.000000000000 29 P 29 13.8830000 1.000000000000 30 P 30 6.6102210 1.000000000000 31 P 31 3.0821260 1.000000000000 32 P 32 1.3919830 1.000000000000 33 P 33 0.4825470 1.000000000000 34 P 34 0.1922826 1.000000000000 35 P 35 0.0728497 1.000000000000 36 D 36 718.9648000 1.000000000000 37 D 37 207.9840000 1.000000000000 38 D 38 79.5908500 1.000000000000 39 D 39 34.5141100 1.000000000000 40 D 40 15.7305400 1.000000000000 41 D 41 7.2805600 1.000000000000 42 D 42 3.3000700 1.000000000000 43 D 43 1.4173160 1.000000000000 44 D 44 0.5447273 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 44 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 119 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 33 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 4 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 15 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 --------------------------------- RELATIVISTIC WAVEFUNCTION OPTIONS --------------------------------- METHOD=DK NORDER= 3 NESOC= 0 MODEQR= 3 NRATOM= 0 QMTTOL= 1.000E-06 QRTOL= 1.000E-02 CLIGHT=137.03598950 INTERNAL BASIS SET UNCONTRACTION FOR RESC/DK/IOTC: 44 SHELLS AND 119 AOS ARE CONSTRUCTED, COMPARED TO 44 SHELLS AND 119 AOS IN THE CONTRACTED BASIS SET THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 4 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=DK 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= 2000000 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= 2000000 WORDS. TIMLIM= 2.00 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 119 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 DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 110 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 38 AU = 0 B3U = 15 B3G = 9 B1G = 9 B1U = 15 B2U = 15 B2G = 9 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.00 ------------------------------------------------------------------ 3RD ORDER DOUGLAS-KROLL-HESS RELATIVISTIC ONE-ELECTRON HAMILTONIAN CODED BY TAKAHITO NAKAJIMA AND DMITRI FEDOROV ------------------------------------------------------------------ HONDO STYLE RESOLUTION OF THE IDENTITY IS USED. SPHERICAL CONTAMINANTS ELIMINATED: 9; KEPT 110 ORBITALS TIME TO DO RELATIVISTIC INTS= 0.91 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.91 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 15.20% ------------- 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 104981 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 119 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 9 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 110 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 18 ORBITALS ARE OCCUPIED ( 14 CORE ORBITALS). 15=AG 16=B3U 17=B2U 18=B1U 19=AG 20=AG 21=AG 22=AG 23=AG 24=AG 25=AG 26=AG 27=AG 28=AG SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 15 ORBITALS ARE OCCUPIED ( 14 CORE ORBITALS). 15=AG 16=B3U 17=B2U 18=B1U 19=AG 20=AG 21=AG 22=AG 23=AG 24=AG 25=AG ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 15.03% ---------------------- 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 91386 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 = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 121 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 232 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 407 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 667 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1036 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1541 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 2212 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 3082 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 4187 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 5566 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 7261 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 9317 II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC =11782 II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC =14707 II,JST,KST,LST = 20 1 1 1 NREC = 2 INTLOC = 3146 II,JST,KST,LST = 21 1 1 1 NREC = 2 INTLOC = 7156 II,JST,KST,LST = 22 1 1 1 NREC = 2 INTLOC = 8425 II,JST,KST,LST = 23 1 1 1 NREC = 2 INTLOC =11581 II,JST,KST,LST = 24 1 1 1 NREC = 3 INTLOC = 1732 II,JST,KST,LST = 25 1 1 1 NREC = 3 INTLOC = 9037 II,JST,KST,LST = 26 1 1 1 NREC = 4 INTLOC = 3703 II,JST,KST,LST = 27 1 1 1 NREC = 5 INTLOC = 994 II,JST,KST,LST = 28 1 1 1 NREC = 6 INTLOC = 1168 II,JST,KST,LST = 29 1 1 1 NREC = 7 INTLOC = 4567 II,JST,KST,LST = 30 1 1 1 NREC = 8 INTLOC =11602 II,JST,KST,LST = 31 1 1 1 NREC = 10 INTLOC = 7714 II,JST,KST,LST = 32 1 1 1 NREC = 12 INTLOC = 8395 II,JST,KST,LST = 33 1 1 1 NREC = 14 INTLOC =14128 II,JST,KST,LST = 34 1 1 1 NREC = 17 INTLOC = 9880 II,JST,KST,LST = 35 1 1 1 NREC = 20 INTLOC =10939 II,JST,KST,LST = 36 1 1 1 NREC = 24 INTLOC = 2179 II,JST,KST,LST = 37 1 1 1 NREC = 32 INTLOC = 9262 II,JST,KST,LST = 38 1 1 1 NREC = 43 INTLOC = 9877 II,JST,KST,LST = 39 1 1 1 NREC = 57 INTLOC = 8059 II,JST,KST,LST = 40 1 1 1 NREC = 74 INTLOC = 8659 II,JST,KST,LST = 41 1 1 1 NREC = 95 INTLOC = 1528 II,JST,KST,LST = 42 1 1 1 NREC = 119 INTLOC = 6919 II,JST,KST,LST = 43 1 1 1 NREC = 147 INTLOC =14212 II,JST,KST,LST = 44 1 1 1 NREC = 180 INTLOC =10897 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3252726 217 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.8 SECONDS, CPU UTILIZATION IS 31.15% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 30 NPUNCH= 2 MULT= 4 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 SOSCF WILL OPTIMIZE 1701 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF ITERS= 169119 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 -2242.0536459928 -2242.0536459928 0.167736761 0.000000000 2 1 -2259.0851667837 -17.0315207909 0.134440014 0.287866546 ---------------START SECOND ORDER SCF--------------- 3 2 -2259.0941846853 -0.0090179016 0.024930632 0.023167686 4 3 -2259.0948585798 -0.0006738946 0.006276112 0.015497283 5 4 -2259.0955069816 -0.0006484018 0.007184302 0.000942258 6 5 -2259.0955110861 -0.0000041045 0.001950745 0.000376856 7 6 -2259.0955118582 -0.0000007721 0.000027645 0.000011943 8 7 -2259.0955118586 -0.0000000004 0.000001283 0.000001620 9 8 -2259.0955118586 0.0000000000 0.000000238 0.000000041 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ROHF ENERGY IS -2259.0955118586 AFTER 9 ITERATIONS -------------------- SPIN SZ = 1.500 S-SQUARED = 3.750 -------------------- 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)=-1.00( 50.0%) 1.00( 50.0%) MO 4 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 5 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 6) HAS LZ(WEIGHT)=-2.00( 1.2%) 0.00( 97.7%) 2.00( 1.2%) MO 11 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 6) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 14 ( 6) HAS LZ(WEIGHT)=-2.00( 48.8%) 0.00( 2.3%) 2.00( 48.8%) MO 15 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 21 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 22 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 23 ( 11) HAS LZ(WEIGHT)=-2.00( 30.7%) 0.00( 38.5%) 2.00( 30.7%) MO 24 ( 11) HAS LZ(WEIGHT)=-2.00( 19.3%) 0.00( 61.5%) 2.00( 19.3%) MO 25 ( 11) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 27 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 28 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 29 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 30 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 31 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 32 ( 14) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 33 ( 14) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 34 ( 14) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 35 ( 14) HAS LZ(WEIGHT)=-2.00( 2.0%) 0.00( 95.9%) 2.00( 2.0%) MO 36 ( 14) HAS LZ(WEIGHT)=-2.00( 48.0%) 0.00( 4.1%) 2.00( 48.0%) MO 37 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 38 ( 15) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 39 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 40 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 41 ( 17) HAS LZ(WEIGHT)= 0.00( 98.8%) MO 42 ( 17) HAS LZ(WEIGHT)=-2.00( 49.4%) 0.00( 1.2%) 2.00( 49.4%) MO 43 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 44 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 45 ( 17) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 46 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%) MO 47 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 48 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 49 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 50 ( 19) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 51 ( 19) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 52 ( 19) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 53 ( 19) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 54 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%) MO 55 ( 21) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 56 ( 21) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 57 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) MO 58 ( 22) HAS LZ(WEIGHT)=-2.00( 1.3%) 0.00( 97.5%) 2.00( 1.3%) MO 59 ( 22) HAS LZ(WEIGHT)=-2.00( 48.7%) 0.00( 2.5%) 2.00( 48.7%) MO 60 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 61 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 62 ( 22) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 63 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 64 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 65 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%) MO 66 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 67 ( 25) HAS LZ(WEIGHT)= 0.00( 99.8%) MO 68 ( 25) HAS LZ(WEIGHT)=-2.00( 49.9%) 2.00( 49.9%) MO 69 ( 25) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 70 ( 25) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 71 ( 25) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 72 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 73 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 74 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) MO 75 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%) MO 76 ( 28) HAS LZ(WEIGHT)= 0.00( 99.7%) MO 77 ( 28) HAS LZ(WEIGHT)=-2.00( 49.8%) 2.00( 49.8%) MO 78 ( 28) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 79 ( 28) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 80 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 81 ( 29) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 82 ( 29) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 83 ( 29) HAS LZ(WEIGHT)= 0.00(100.0%) MO 84 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%) MO 85 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 86 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%) MO 87 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 88 ( 32) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 89 ( 32) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 90 ( 32) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 91 ( 32) HAS LZ(WEIGHT)=-2.00( 18.9%) 0.00( 62.2%) 2.00( 18.9%) MO 92 ( 32) HAS LZ(WEIGHT)=-2.00( 31.1%) 0.00( 37.8%) 2.00( 31.1%) MO 93 ( 33) HAS LZ(WEIGHT)= 0.00(100.0%) MO 94 ( 34) HAS LZ(WEIGHT)= 0.00(100.0%) MO 95 ( 34) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 96 ( 34) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 97 ( 35) HAS LZ(WEIGHT)= 0.00(100.0%) MO 98 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%) MO 99 ( 37) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 100 ( 37) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 101 ( 37) HAS LZ(WEIGHT)= 0.00(100.0%) MO 102 ( 38) HAS LZ(WEIGHT)= 0.00(100.0%) MO 103 ( 39) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 104 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%) MO 105 ( 39) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 106 ( 40) HAS LZ(WEIGHT)= 0.00(100.0%) MO 107 ( 41) HAS LZ(WEIGHT)= 0.00(100.0%) MO 108 ( 42) HAS LZ(WEIGHT)= 0.00(100.0%) MO 109 ( 43) HAS LZ(WEIGHT)= 0.00(100.0%) MO 110 ( 44) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -438.9501 -57.7704 -50.4752 -50.4752 -50.4752 AG AG B3U B2U B1U 1 AS 1 S 0.000041 -0.000013 0.000000 0.000000 0.000000 2 AS 1 S 0.000158 -0.000050 0.000000 0.000000 0.000000 3 AS 1 S 0.000484 -0.000155 0.000000 0.000000 0.000000 4 AS 1 S 0.001317 -0.000423 0.000000 0.000000 0.000000 5 AS 1 S 0.003382 -0.001089 0.000000 0.000000 0.000000 6 AS 1 S 0.008603 -0.002786 0.000000 0.000000 0.000000 7 AS 1 S 0.021894 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END OF ROHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 36.70% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3146.4871119001 TWO ELECTRON ENERGY = 887.3916000415 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -2259.0955118586 ELECTRON-ELECTRON POTENTIAL ENERGY = 887.3916000415 NUCLEUS-ELECTRON POTENTIAL ENERGY = -5461.9640611579 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -4574.5724611164 TOTAL KINETIC ENERGY = 2315.4769492578 VIRIAL RATIO (V/T) = 1.9756501841 --------------------------------------- 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 2.000000 2.000000 2.000000 2.000000 2.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000000 2.000000 2.000000 2.000000 2.000000 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000000 2.000000 2.000000 2.000000 2.000000 16 17 18 1.000000 1.000000 1.000000 1 1.000000 1.000000 1.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 ARSENIC 4.00 9.00 5.00 0.00 0.00 0.00 0.00 18.00 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 ARSENIC 4.00 6.00 5.00 0.00 0.00 0.00 0.00 15.00 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 ARSENIC 3.000000 3.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 AS 1 S 0.00000 0.00000 2 AS 1 S 0.00000 0.00000 3 AS 1 S 0.00001 0.00002 4 AS 1 S 0.00011 0.00016 5 AS 1 S 0.00066 0.00107 6 AS 1 S 0.00348 0.00605 7 AS 1 S 0.01630 0.02948 8 AS 1 S 0.06664 0.12142 9 AS 1 S 0.22155 0.28892 10 AS 1 S 0.52826 0.36536 11 AS 1 S 0.72721 0.34813 12 AS 1 S 0.35124 0.22142 13 AS 1 S 0.30454 0.21714 14 AS 1 S 1.13717 0.28996 15 AS 1 S 0.57970 0.23894 16 AS 1 S 0.63948 0.23092 17 AS 1 S 1.14894 0.29122 18 AS 1 S 0.23906 0.21881 19 AS 1 S 1.13960 0.37673 20 AS 1 S 0.89603 0.73213 21 AS 1 X 0.00000 0.00000 22 AS 1 Y 0.00000 0.00000 23 AS 1 Z 0.00000 0.00000 24 AS 1 X 0.00003 0.00005 25 AS 1 Y 0.00003 0.00005 26 AS 1 Z 0.00003 0.00005 27 AS 1 X 0.00060 0.00104 28 AS 1 Y 0.00060 0.00104 29 AS 1 Z 0.00060 0.00104 30 AS 1 X 0.00718 0.01175 31 AS 1 Y 0.00718 0.01175 32 AS 1 Z 0.00718 0.01175 33 AS 1 X 0.05289 0.07624 34 AS 1 Y 0.05289 0.07624 35 AS 1 Z 0.05289 0.07624 36 AS 1 X 0.23939 0.28828 37 AS 1 Y 0.23939 0.28828 38 AS 1 Z 0.23939 0.28828 39 AS 1 X 0.60960 0.60840 40 AS 1 Y 0.60960 0.60840 41 AS 1 Z 0.60960 0.60840 42 AS 1 X 0.74692 0.65830 43 AS 1 Y 0.74692 0.65830 44 AS 1 Z 0.74692 0.65830 45 AS 1 X 0.36055 0.40497 46 AS 1 Y 0.36055 0.40497 47 AS 1 Z 0.36055 0.40497 48 AS 1 X 0.51676 0.52900 49 AS 1 Y 0.51676 0.52900 50 AS 1 Z 0.51676 0.52900 51 AS 1 X 0.97758 0.83874 52 AS 1 Y 0.97758 0.83874 53 AS 1 Z 0.97758 0.83874 54 AS 1 X 0.46978 0.53210 55 AS 1 Y 0.46978 0.53210 56 AS 1 Z 0.46978 0.53210 57 AS 1 X 0.23366 0.29114 58 AS 1 Y 0.23366 0.29114 59 AS 1 Z 0.23366 0.29114 60 AS 1 X 0.54373 0.47727 61 AS 1 Y 0.54373 0.47727 62 AS 1 Z 0.54373 0.47727 63 AS 1 X 0.24133 0.28272 64 AS 1 Y 0.24133 0.28272 65 AS 1 Z 0.24133 0.28272 66 AS 1 XX 0.00001 0.14513 67 AS 1 YY 0.00001 0.14513 68 AS 1 ZZ 0.00001 0.14513 69 AS 1 XY 0.00001 0.00001 70 AS 1 XZ 0.00001 0.00001 71 AS 1 YZ 0.00000 0.00001 72 AS 1 XX 0.00039 0.06842 73 AS 1 YY 0.00039 0.06842 74 AS 1 ZZ 0.00039 0.06842 75 AS 1 XY 0.00039 0.00062 76 AS 1 XZ 0.00039 0.00062 77 AS 1 YZ 0.00000 0.00062 78 AS 1 XX 0.00608 0.14749 79 AS 1 YY 0.00608 0.14749 80 AS 1 ZZ 0.00608 0.14749 81 AS 1 XY 0.00608 0.00852 82 AS 1 XZ 0.00608 0.00852 83 AS 1 YZ 0.00000 0.00852 84 AS 1 XX 0.04599 0.22850 85 AS 1 YY 0.04599 0.22850 86 AS 1 ZZ 0.04599 0.22850 87 AS 1 XY 0.04599 0.05731 88 AS 1 XZ 0.04599 0.05731 89 AS 1 YZ 0.00000 0.05731 90 AS 1 XX 0.20642 0.24389 91 AS 1 YY 0.20642 0.24389 92 AS 1 ZZ 0.20642 0.24389 93 AS 1 XY 0.20642 0.22183 94 AS 1 XZ 0.20642 0.22183 95 AS 1 YZ 0.00000 0.22183 96 AS 1 XX 0.50901 0.51501 97 AS 1 YY 0.50901 0.51501 98 AS 1 ZZ 0.50901 0.51501 99 AS 1 XY 0.50901 0.50330 100 AS 1 XZ 0.50901 0.50330 101 AS 1 YZ 0.00000 0.50330 102 AS 1 XX 0.68812 0.62944 103 AS 1 YY 0.68812 0.62944 104 AS 1 ZZ 0.68812 0.62944 105 AS 1 XY 0.68812 0.65871 106 AS 1 XZ 0.68812 0.65871 107 AS 1 YZ 0.00000 0.65871 108 AS 1 XX 0.45705 0.37230 109 AS 1 YY 0.45705 0.37230 110 AS 1 ZZ 0.45705 0.37230 111 AS 1 XY 0.45705 0.44045 112 AS 1 XZ 0.45705 0.44045 113 AS 1 YZ 0.00000 0.44045 114 AS 1 XX 0.08693 0.32387 115 AS 1 YY 0.08693 0.32387 116 AS 1 ZZ 0.08693 0.32387 117 AS 1 XY 0.08693 0.10925 118 AS 1 XZ 0.08693 0.10925 119 AS 1 YZ 0.00000 0.10925 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 33.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 ARSENIC 33.000000 0.000000 33.000000 0.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 ARSENIC 8.00 15.00 10.00 0.00 0.00 0.00 0.00 33.00 -------------------- RADIAL WAVEFUNCTIONS -------------------- THERE ARE 2 SHELLS TO BE COMPUTED SHELL 1 CONTAINS ATOMIC ORBITALS 15 SHELL 2 CONTAINS ATOMIC ORBITALS 16 17 18 RMAX= 10.000 NTICKS= 1001 (SO, RADIAL INCREMENT= 0.010 BOHR) SHELL NORMALIZATION BOHR BOHR**2 1 0.99999753 1.9970 4.5952 2 0.99999811 2.5043 7.3250 ------------------------------- 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 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 ARSENIC 3.000 0.000 3.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 ARSENIC 33.0 0.0000000 39185.60796 39185.60796 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 39.63% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:29:52 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 3.762 + 0.272 = 4.35 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 215341 Jun 20 13:29 /mnt/disk2/nikita/scr/exam35.dat -rw-r--r-- 1 nikita 3083 Jun 20 13:29 /mnt/disk2/nikita/scr/exam35.F05 -rw-r--r-- 1 nikita 39063472 Jun 20 13:29 /mnt/disk2/nikita/scr/exam35.F08 -rw-r--r-- 1 nikita 5758720 Jun 20 13:29 /mnt/disk2/nikita/scr/exam35.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:29:55 EDT 2013 0.256u 0.156s 0:13.58 2.9% 0+0k 0+0io 0pf+0w