----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:32:19 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 192668092 480330708 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 exam47.inp to your run's scratch directory... cp tests/standard/exam47.inp /mnt/disk2/nikita/scr/exam47.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam47 -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 exam47 ****************************************************** * 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 13:32:19 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM47. INPUT CARD>! ionization potential by coupled-clusters method: IP-EOM3A INPUT CARD>! 32 basis functions in spherical harmonic basis aug-cc-pVDZ. INPUT CARD>! INPUT CARD>! The reference state for ionization processes must (at present) INPUT CARD>! be closed shell, so we attack Cl's electron affinity from the INPUT CARD>! other direction: ionize Chloride anion to produce the 2-P INPUT CARD>! states of Chlorine. In the Abelian group D2h, a p representation INPUT CARD>! splits into B1u, B2u, and B3u, with 3-fold degeneracy. INPUT CARD>! The actual computation produces this expected degeneracy. INPUT CARD>! The 1-S ground state of Cl- is of course 1-A-1 in D2h. INPUT CARD>! INPUT CARD>! reference 1-S: FINAL ENERGY= -459.5636447737, in 9 iterations INPUT CARD>! reference 1-S: CCSD ENERGY= -459.7391880598, in 13 iterations INPUT CARD>! excited 2-P: IP-EOMCCSD E= -459.6103758151, in 6 iterations (*) INPUT CARD>! excited 2-P: IP-EOMCCSDt E= -459.6170161644, in 8 iterations INPUT CARD>! So, the IP of Cl- is 3.32 eV. INPUT CARD>! Experimentally, this quantity is known to be 3.617 eV. INPUT CARD>! As expected, Cl's 2-P state is produced mainly by loss of a INPUT CARD>! electron to leave a hole in the valence 3p orbital: R(1H)= 0.968 INPUT CARD>! INPUT CARD>! (*) is produced by a separate run, with CCTYP=IP-EOM2, and is INPUT CARD>! actually a slightly better IP of 3.50 eV INPUT CARD>! INPUT CARD> $contrl scftyp=rhf icharg=-1 cctyp=ip-eom3a ispher=1 $end INPUT CARD> $system mwords=1 $end INPUT CARD> $basis gbasis=accd $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $ccinp ccprp=.true. $end INPUT CARD> $eominp nstate(1)=0,0,0,1,0,1,0,1 iroot(1)=4,1 ccprpe=.false. INPUT CARD> nact=4 $end INPUT CARD> $data INPUT CARD>Chloride ion's ionization potential INPUT CARD>Dnh 2 INPUT CARD> INPUT CARD>Cl 17.0 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=ACCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Chloride ion's ionization potential THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CL 17.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 1 CL 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) CL 1 S 1 127900.0000000 0.000241148716 1 S 2 19170.0000000 0.001870916762 1 S 3 4363.0000000 0.009708097532 1 S 4 1236.0000000 0.039314601560 1 S 5 403.6000000 0.125929762806 1 S 6 145.7000000 0.299335682178 1 S 7 56.8100000 0.421878505154 1 S 8 23.2300000 0.237196786101 1 S 9 6.6440000 0.019152759743 1 S 10 2.5750000 -0.003347860524 1 S 11 0.5371000 0.000929866481 2 S 12 127900.0000000 -0.000067686212 2 S 13 19170.0000000 -0.000520252727 2 S 14 4363.0000000 -0.002756740477 2 S 15 1236.0000000 -0.011119859194 2 S 16 403.6000000 -0.038474810515 2 S 17 145.7000000 -0.099182958838 2 S 18 56.8100000 -0.200780968010 2 S 19 23.2300000 -0.129917624753 2 S 20 6.6440000 0.507897328026 2 S 21 2.5750000 0.608872034081 2 S 22 0.5371000 0.042027000220 3 S 23 127900.0000000 0.000037727424 3 S 24 19170.0000000 0.000291345544 3 S 25 4363.0000000 0.001534302439 3 S 26 1236.0000000 0.006255450058 3 S 27 403.6000000 0.021485486905 3 S 28 145.7000000 0.056985552489 3 S 29 56.8100000 0.115864782912 3 S 30 23.2300000 0.084709741013 3 S 31 6.6440000 -0.403641068380 3 S 32 2.5750000 -0.752341734356 3 S 33 0.5371000 1.175087066479 4 S 34 0.1938000 1.000000000000 5 P 35 417.6000000 0.005260725450 5 P 36 98.3300000 0.039840057071 5 P 37 31.0400000 0.164683344470 5 P 38 11.1900000 0.387388675393 5 P 39 4.2490000 0.457150682480 5 P 40 1.6240000 0.151662103320 5 P 41 0.5322000 0.001816462640 6 P 42 417.6000000 -0.002291978964 6 P 43 98.3300000 -0.017208759795 6 P 44 31.0400000 -0.075043672871 6 P 45 11.1900000 -0.177250417463 6 P 46 4.2490000 -0.244691144165 6 P 47 1.6240000 0.142817093322 6 P 48 0.5322000 0.925035493977 7 P 49 0.1620000 1.000000000000 8 D 50 0.6030000 1.000000000000 9 D 51 3.6520000 1.000000000000 10 S 52 0.0608000 1.000000000000 11 P 53 0.0466000 1.000000000000 12 D 54 0.1980000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 35 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 = 18 CHARGE OF MOLECULE = -1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 9 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 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 =IP-EOM3A VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= -1 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 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 35 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 ------------------------------------------- EQUATION OF MOTION INPUT FOR EXCITED STATES ------------------------------------------- OPTIONS FOR STATE SELECTION: GROUP =D2H NSTATE= 0, 0, 0, 1, 0, 1, 0, 1 IROOT = 4, 1 OPTIONS FOR THE EOM-CCSD: MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-04 OPTIONS FOR EOM-CCSD WITH ROHF REFERENCES: JREST = 0 MULT = -1 OPTIONS FOR PROPERTIES: CCPRP = F CCPRPE = F OPTIONS FOR INITIAL GUESSES: MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0 OPTIONS FOR EA-EOM AND IP-EOM CALCULATIONS: MULT = -1 JREST = 0 NACTA = 4 NACTB = 4 NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS ------------------------------------------ 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 32 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 11 AU = 0 B3U = 4 B3G = 3 B1G = 3 B1U = 4 B2U = 4 B2G = 3 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 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 33.33% ------------- 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 10347 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 35 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 3 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 32 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 9 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=AG 7=B3U 8=B2U 9=B1U 10=AG 11=AG 12=AG 13=AG 14=AG 15=AG 16=AG 17=AG 18=B3U 19=B3U SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 9 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=AG 7=B3U 8=B2U 9=B1U 10=AG 11=AG 12=AG 13=AG 14=AG 15=AG 16=AG 17=AG 18=B3U 19=B3U ...... 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 50.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 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 = 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 = 125 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 329 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 9538 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14065 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 29001 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.17 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 90.48% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 30 NPUNCH= 2 MULT= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 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 207 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF ITERS= 42792 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 -459.4301137867 -459.4301137867 0.242430882 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 -459.5530935595 -0.1229797728 0.117912158 0.050057001 3 2 -459.5611208912 -0.0080273317 0.028279430 0.017256820 4 3 -459.5636347871 -0.0025138959 0.003350509 0.000748528 5 4 -459.5636446653 -0.0000098782 0.000680236 0.000257952 6 5 -459.5636447723 -0.0000001070 0.000067273 0.000028534 7 6 -459.5636447736 -0.0000000013 0.000005327 0.000001801 8 7 -459.5636447737 0.0000000000 0.000000438 0.000000124 9 8 -459.5636447737 0.0000000000 0.000000032 0.000000009 ROHF HAS CONVERGED, NOW COMPUTING EXACT ALPHA,BETA FOCK MATRICES FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS. ----------------- 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 ROHF ENERGY IS -459.5636447737 AFTER 9 ITERATIONS -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- 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 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 5 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) 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)=-1.00( 50.0%) 1.00( 50.0%) MO 11 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 8) HAS LZ(WEIGHT)=-2.00( 1.6%) 0.00( 96.9%) 2.00( 1.6%) MO 15 ( 8) HAS LZ(WEIGHT)=-2.00( 48.4%) 0.00( 3.1%) 2.00( 48.4%) 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)=-2.00( 50.0%) 2.00( 50.0%) MO 19 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 20 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 21 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 23 ( 11) HAS LZ(WEIGHT)=-2.00( 47.2%) 0.00( 5.5%) 2.00( 47.2%) MO 24 ( 11) HAS LZ(WEIGHT)=-2.00( 2.8%) 0.00( 94.5%) 2.00( 2.8%) 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)=-2.00( 50.0%) 2.00( 50.0%) MO 30 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 12) HAS LZ(WEIGHT)=-2.00( 49.9%) 2.00( 49.9%) MO 32 ( 12) HAS LZ(WEIGHT)= 0.00( 99.8%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -104.5086 -10.2314 -7.6973 -7.6973 -7.6973 AG AG B1U B2U B3U 1 CL 1 S 1.000032 0.000278 0.000000 0.000000 0.000000 2 CL 1 S 0.000104 1.005069 0.000000 0.000000 0.000000 3 CL 1 S 0.000119 0.002645 0.000000 0.000000 0.000000 4 CL 1 S -0.000659 -0.014563 0.000000 0.000000 0.000000 5 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.999777 6 CL 1 Y 0.000000 0.000000 0.000000 0.999777 0.000000 7 CL 1 Z 0.000000 0.000000 0.999777 0.000000 0.000000 8 CL 1 X 0.000000 0.000000 0.000000 0.000000 -0.001219 9 CL 1 Y 0.000000 0.000000 0.000000 -0.001219 0.000000 10 CL 1 Z 0.000000 0.000000 -0.001219 0.000000 0.000000 11 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.001585 12 CL 1 Y 0.000000 0.000000 0.000000 0.001585 0.000000 13 CL 1 Z 0.000000 0.000000 0.001585 0.000000 0.000000 14 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 15 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 16 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 21 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 22 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 CL 1 S 0.000190 0.004067 0.000000 0.000000 0.000000 27 CL 1 X 0.000000 0.000000 0.000000 0.000000 -0.000468 28 CL 1 Y 0.000000 0.000000 0.000000 -0.000468 0.000000 29 CL 1 Z 0.000000 0.000000 -0.000468 0.000000 0.000000 30 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 31 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 32 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 33 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.7342 -0.1505 -0.1505 -0.1505 0.3252 AG B2U B3U B1U B2U 1 CL 1 S -0.002090 0.000000 0.000000 0.000000 0.000000 2 CL 1 S -0.015974 0.000000 0.000000 0.000000 0.000000 3 CL 1 S 0.511737 0.000000 0.000000 0.000000 0.000000 4 CL 1 S 0.553515 0.000000 0.000000 0.000000 0.000000 5 CL 1 X 0.000000 0.000000 -0.005220 0.000000 0.000000 6 CL 1 Y 0.000000 -0.005220 0.000000 0.000000 0.019190 7 CL 1 Z 0.000000 0.000000 0.000000 -0.005220 0.000000 8 CL 1 X 0.000000 0.000000 0.563424 0.000000 0.000000 9 CL 1 Y 0.000000 0.563424 0.000000 0.000000 -0.135848 10 CL 1 Z 0.000000 0.000000 0.000000 0.563424 0.000000 11 CL 1 X 0.000000 0.000000 0.477468 0.000000 0.000000 12 CL 1 Y 0.000000 0.477468 0.000000 0.000000 -0.612281 13 CL 1 Z 0.000000 0.000000 0.000000 0.477468 0.000000 14 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 15 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 16 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 21 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 22 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 CL 1 S 0.053975 0.000000 0.000000 0.000000 0.000000 27 CL 1 X 0.000000 0.000000 0.126912 0.000000 0.000000 28 CL 1 Y 0.000000 0.126912 0.000000 0.000000 1.238466 29 CL 1 Z 0.000000 0.000000 0.000000 0.126912 0.000000 30 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 31 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 32 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 33 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 0.3252 0.3252 0.3607 0.7387 0.7387 B3U B1U AG AG AG 1 CL 1 S 0.000000 0.000000 0.028555 0.000000 0.000000 2 CL 1 S 0.000000 0.000000 0.189592 0.000000 0.000000 3 CL 1 S 0.000000 0.000000 0.039336 0.000000 0.000000 4 CL 1 S 0.000000 0.000000 -1.294956 0.000000 0.000000 5 CL 1 X 0.019190 0.000000 0.000000 0.000000 0.000000 6 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 CL 1 Z 0.000000 0.019190 0.000000 0.000000 0.000000 8 CL 1 X -0.135848 0.000000 0.000000 0.000000 0.000000 9 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 CL 1 Z 0.000000 -0.135848 0.000000 0.000000 0.000000 11 CL 1 X -0.612281 0.000000 0.000000 0.000000 0.000000 12 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 CL 1 Z 0.000000 -0.612281 0.000000 0.000000 0.000000 14 CL 1 XX 0.000000 0.000000 0.000000 -0.037196 0.103139 15 CL 1 YY 0.000000 0.000000 0.000000 -0.070723 -0.083782 16 CL 1 ZZ 0.000000 0.000000 0.000000 0.107919 -0.019357 17 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 CL 1 XX 0.000000 0.000000 0.000000 -0.018148 0.050322 21 CL 1 YY 0.000000 0.000000 0.000000 -0.034506 -0.040878 22 CL 1 ZZ 0.000000 0.000000 0.000000 0.052655 -0.009444 23 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 CL 1 S 0.000000 0.000000 1.660586 0.000000 0.000000 27 CL 1 X 1.238466 0.000000 0.000000 0.000000 0.000000 28 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 29 CL 1 Z 0.000000 1.238466 0.000000 0.000000 0.000000 30 CL 1 XX 0.000000 0.000000 0.000000 -0.313726 0.869908 31 CL 1 YY 0.000000 0.000000 0.000000 -0.596500 -0.706649 32 CL 1 ZZ 0.000000 0.000000 0.000000 0.910226 -0.163260 33 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 0.7387 0.7387 0.7387 1.1904 1.1904 B2G B3G B1G B3U B2U 1 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 4 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 5 CL 1 X 0.000000 0.000000 0.000000 -0.218184 0.000000 6 CL 1 Y 0.000000 0.000000 0.000000 0.000000 -0.218184 7 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 8 CL 1 X 0.000000 0.000000 0.000000 -1.230562 0.000000 9 CL 1 Y 0.000000 0.000000 0.000000 0.000000 -1.230562 10 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 CL 1 X 0.000000 0.000000 0.000000 1.538916 0.000000 12 CL 1 Y 0.000000 0.000000 0.000000 0.000000 1.538916 13 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 15 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 16 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 CL 1 XY 0.000000 0.000000 0.109641 0.000000 0.000000 18 CL 1 XZ 0.109641 0.000000 0.000000 0.000000 0.000000 19 CL 1 YZ 0.000000 0.109641 0.000000 0.000000 0.000000 20 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 21 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 22 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 CL 1 XY 0.000000 0.000000 0.053495 0.000000 0.000000 24 CL 1 XZ 0.053495 0.000000 0.000000 0.000000 0.000000 25 CL 1 YZ 0.000000 0.053495 0.000000 0.000000 0.000000 26 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 CL 1 X 0.000000 0.000000 0.000000 -0.559305 0.000000 28 CL 1 Y 0.000000 0.000000 0.000000 0.000000 -0.559305 29 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 30 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 31 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 32 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 33 CL 1 XY 0.000000 0.000000 0.924751 0.000000 0.000000 34 CL 1 XZ 0.924751 0.000000 0.000000 0.000000 0.000000 35 CL 1 YZ 0.000000 0.924751 0.000000 0.000000 0.000000 21 22 23 24 25 1.1904 1.4228 1.5952 1.5952 1.5952 B1U AG AG AG B1G 1 CL 1 S 0.000000 -0.223819 0.000000 0.000000 0.000000 2 CL 1 S 0.000000 -1.609384 0.000000 0.000000 0.000000 3 CL 1 S 0.000000 -2.295951 0.000000 0.000000 0.000000 4 CL 1 S 0.000000 3.054390 0.000000 0.000000 0.000000 5 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 6 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 CL 1 Z -0.218184 0.000000 0.000000 0.000000 0.000000 8 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 CL 1 Z -1.230562 0.000000 0.000000 0.000000 0.000000 11 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 12 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 CL 1 Z 1.538916 0.000000 0.000000 0.000000 0.000000 14 CL 1 XX 0.000000 0.000000 -0.841334 -0.800948 0.000000 15 CL 1 YY 0.000000 0.000000 1.114308 -0.328143 0.000000 16 CL 1 ZZ 0.000000 0.000000 -0.272974 1.129091 0.000000 17 CL 1 XY 0.000000 0.000000 0.000000 0.000000 1.161620 18 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 CL 1 XX 0.000000 0.000000 -0.116064 -0.110493 0.000000 21 CL 1 YY 0.000000 0.000000 0.153722 -0.045268 0.000000 22 CL 1 ZZ 0.000000 0.000000 -0.037657 0.155761 0.000000 23 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.160248 24 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 CL 1 S 0.000000 -1.068483 0.000000 0.000000 0.000000 27 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 28 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 29 CL 1 Z -0.559305 0.000000 0.000000 0.000000 0.000000 30 CL 1 XX 0.000000 0.000000 0.589053 0.560777 0.000000 31 CL 1 YY 0.000000 0.000000 -0.780174 0.229746 0.000000 32 CL 1 ZZ 0.000000 0.000000 0.191121 -0.790524 0.000000 33 CL 1 XY 0.000000 0.000000 0.000000 0.000000 -0.813299 34 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 1.5952 1.5952 6.2902 6.2902 6.2902 B3G B2G B3G B1G B2G 1 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 4 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 5 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 6 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 8 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 12 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 15 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 16 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 17 CL 1 XY 0.000000 0.000000 0.000000 -0.597709 0.000000 18 CL 1 XZ 0.000000 1.161620 0.000000 0.000000 -0.597709 19 CL 1 YZ 1.161620 0.000000 -0.597709 0.000000 0.000000 20 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 21 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 22 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 CL 1 XY 0.000000 0.000000 0.000000 1.040303 0.000000 24 CL 1 XZ 0.000000 0.160248 0.000000 0.000000 1.040303 25 CL 1 YZ 0.160248 0.000000 1.040303 0.000000 0.000000 26 CL 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 28 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 29 CL 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 30 CL 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000 31 CL 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000 32 CL 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 33 CL 1 XY 0.000000 0.000000 0.000000 0.262991 0.000000 34 CL 1 XZ 0.000000 -0.813299 0.000000 0.000000 0.262991 35 CL 1 YZ -0.813299 0.000000 0.262991 0.000000 0.000000 31 32 6.2902 6.2902 AG AG 1 CL 1 S 0.000000 0.000000 2 CL 1 S 0.000000 0.000000 3 CL 1 S 0.000000 0.000000 4 CL 1 S 0.000000 0.000000 5 CL 1 X 0.000000 0.000000 6 CL 1 Y 0.000000 0.000000 7 CL 1 Z 0.000000 0.000000 8 CL 1 X 0.000000 0.000000 9 CL 1 Y 0.000000 0.000000 10 CL 1 Z 0.000000 0.000000 11 CL 1 X 0.000000 0.000000 12 CL 1 Y 0.000000 0.000000 13 CL 1 Z 0.000000 0.000000 14 CL 1 XX -0.530242 0.275861 15 CL 1 YY 0.504024 0.321273 16 CL 1 ZZ 0.026218 -0.597134 17 CL 1 XY 0.000000 0.000000 18 CL 1 XZ 0.000000 0.000000 19 CL 1 YZ 0.000000 0.000000 20 CL 1 XX 0.922878 -0.480132 21 CL 1 YY -0.877245 -0.559169 22 CL 1 ZZ -0.045632 1.039301 23 CL 1 XY 0.000000 0.000000 24 CL 1 XZ 0.000000 0.000000 25 CL 1 YZ 0.000000 0.000000 26 CL 1 S 0.000000 0.000000 27 CL 1 X 0.000000 0.000000 28 CL 1 Y 0.000000 0.000000 29 CL 1 Z 0.000000 0.000000 30 CL 1 XX 0.233306 -0.121379 31 CL 1 YY -0.221770 -0.141359 32 CL 1 ZZ -0.011536 0.262738 33 CL 1 XY 0.000000 0.000000 34 CL 1 XZ 0.000000 0.000000 35 CL 1 YZ 0.000000 0.000000 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 84.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CL 3.00 6.00 0.00 0.00 0.00 0.00 0.00 9.00 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CL 3.00 6.00 0.00 0.00 0.00 0.00 0.00 9.00 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 CL 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 CL 1 S 2.00006 1.99289 2 CL 1 S 2.00980 1.21078 3 CL 1 S 0.90975 0.78292 4 CL 1 S 1.00444 0.42734 5 CL 1 X 1.99955 1.98893 6 CL 1 Y 1.99955 1.98893 7 CL 1 Z 1.99955 1.98893 8 CL 1 X 0.99723 0.97079 9 CL 1 Y 0.99723 0.97079 10 CL 1 Z 0.99723 0.97079 11 CL 1 X 0.86497 0.84936 12 CL 1 Y 0.86497 0.84936 13 CL 1 Z 0.86497 0.84936 14 CL 1 XX 0.00000 0.22620 15 CL 1 YY 0.00000 0.22620 16 CL 1 ZZ 0.00000 0.22620 17 CL 1 XY 0.00000 0.00000 18 CL 1 XZ 0.00000 0.00000 19 CL 1 YZ 0.00000 0.00000 20 CL 1 XX 0.00000 0.18841 21 CL 1 YY 0.00000 0.18841 22 CL 1 ZZ 0.00000 0.18841 23 CL 1 XY 0.00000 0.00000 24 CL 1 XZ 0.00000 0.00000 25 CL 1 YZ 0.00000 0.00000 26 CL 1 S 0.07594 0.13538 27 CL 1 X 0.13824 0.19093 28 CL 1 Y 0.13824 0.19093 29 CL 1 Z 0.13824 0.19093 30 CL 1 XX 0.00000 0.06896 31 CL 1 YY 0.00000 0.06896 32 CL 1 ZZ 0.00000 0.06896 33 CL 1 XY 0.00000 0.00000 34 CL 1 XZ 0.00000 0.00000 35 CL 1 YZ 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 18.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CL 18.000000 -1.000000 18.000000 -1.000000 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 CL 6.00 12.00 0.00 0.00 0.00 0.00 0.00 18.00 ------------------------------- 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 CL 0.000 0.000 0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 CL 17.0 0.0000000 1565.70215 1565.70215 --------------------- 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 = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 84.62% --------------------------- COUPLED CLUSTER CALCULATION --------------------------- CCTYP =IP-EOM3A TOTAL NUMBER OF MOS = 32 NUMBER OF OCCUPIED MOS = 9 NUMBER OF FROZEN CORE MOS = 5 NUMBER OF FROZEN VIRTUAL MOS = 0 MAXIMUM CC ITERATIONS = 30 MAXIMUM DIIS ITERATIONS = -1 CONVERGENCE CRITERION FOR CC = 7 AMPLITUDE ACCURACY THRESHOLD = 0.0E+00 -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 5 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 32 TOTAL NUMBER OF MOLECULAR ORBITALS = 32 TOTAL NUMBER OF ATOMIC ORBITALS = 35 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -444.7368232538 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 661547 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 9750 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 83.33% -------------------------------------------------------------------- OPEN-SHELL COUPLED-CLUSTER PROGRAM: M. WLOCH, J.R. GOUR, P. PIECUCH -------------------------------------------------------------------- *************************************************************** THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING OPEN-SHELL CCSD AND/OR CR-CCL COUPLED-CLUSTER OPTIONS: P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105/1-10 (2005). M. WLOCH, J.R. GOUR, AND P. PIECUCH, J. PHYS. CHEM. A, 111, 11359-11382 (2007). THE FOLLOWING PAPERS SHOULD BE CITED IF USING THE EA-EOMCC OR IP-EOMCC OPTIONS: J. R. GOUR, P. PIECUCH, AND M. WLOCH, J. CHEM. PHYS. 123, 134113/1-14 (2005). J. R. GOUR AND P. PIECUCH, J. CHEM. PHYS. 125, 234107/1-17 (2006). *************************************************************** ROHF REFERENCE STATE WILL BE USED, MULTIPLICITY= 1 ------------------------------ OPEN SHELL CC INPUT PARAMETERS ------------------------------ CC SPIN MULTIPLICITY (MULT IN $CCINP) = 1 IMPLYING NO. OF OCCUP. ALPHA = 4, PLUS 5 FROZEN CORES NO. OF OCCUP. BETA = 4, PLUS 5 FROZEN CORES NO. OF VIRT. ALPHA = 23 NO. OF VIRT. BETA = 23 MAX.NO. OF CCSD AND LAMBDA ITERS (MAXCC) = 30 CCSD AND LAMBDA CONVERGENCE (FROM ICONV) = 1.000E-07 CCSD EQUATION RESTART OPTION (KREST) = 0 CCSD DIIS MICROITERATIONS (KMICRO) = 6 LAMDA EQUATION RESTART OPTION (LREST) = 0 LAMBDA DIIS MICROITERATIONS (LMICRO) = 5 MM(2,3) CODE SELECTION (IOPMET) = 0 MEMORY NEEDED BY FOCK PREPARATION : 5955 WORDS MEMORY NEEDED BY INT. PASS 1 : 95904 WORDS MEMORY NEEDED BY INT. PASS 2 : 224672 WORDS MEMORY NEEDED BY INT. PASS 3,..., 8: 176004 WORDS PASS= 1, WILL PROCESS [OO|OO], [VO|OO], [VV|OO], AND [VO|VO] INTEGRALS. WROTE 256 WORDS OF INTS TO FILE 74 WROTE 256 WORDS OF INTS TO FILE 75 WROTE 256 WORDS OF INTS TO FILE 76 WROTE 1472 WORDS OF INTS TO FILE 77 WROTE 1472 WORDS OF INTS TO FILE 78 WROTE 1472 WORDS OF INTS TO FILE 79 WROTE 1472 WORDS OF INTS TO FILE 80 WROTE 8464 WORDS OF (VA OA VA OA) INTS TO FILE 81 WROTE 8464 WORDS OF (VB OB VB OB) INTS TO FILE 82 WROTE 8464 WORDS OF (VA OB VA OB) INTS TO FILE 83 WROTE 8464 WORDS OF INTS TO FILE 84 WROTE 8464 WORDS OF INTS TO FILE 85 WROTE 8464 WORDS OF INTS TO FILE 86 WROTE 8464 WORDS OF INTS TO FILE 87 PASS= 2, WILL PROCESS [VV|VO] INTEGRALS. WROTE 48668 WORDS OF INTS TO FILE 88 WROTE 48668 WORDS OF INTS TO FILE 89 WROTE 48668 WORDS OF INTS TO FILE 90 WROTE 48668 WORDS OF INTS TO FILE 91 PASSES 3 TO 8 WILL PROCESS [VV|VV] INTEGRALS. PASS= 3, DOING MN-MX ALPHA VIRTUAL= 5- 8, MN-MX BETA VIRTUAL= 5- 8 PASS= 4, DOING MN-MX ALPHA VIRTUAL= 9- 12, MN-MX BETA VIRTUAL= 9- 12 PASS= 5, DOING MN-MX ALPHA VIRTUAL= 13- 16, MN-MX BETA VIRTUAL= 13- 16 PASS= 6, DOING MN-MX ALPHA VIRTUAL= 17- 20, MN-MX BETA VIRTUAL= 17- 20 PASS= 7, DOING MN-MX ALPHA VIRTUAL= 21- 24, MN-MX BETA VIRTUAL= 21- 24 PASS= 8, DOING MN-MX ALPHA VIRTUAL= 25- 27, MN-MX BETA VIRTUAL= 25- 27 WROTE 279841 WORDS OF INTS TO FILE 92 WROTE 279841 WORDS OF INTS TO FILE 92 WROTE 279841 WORDS OF INTS TO FILE 92 ....... DONE WITH CC INTEGRAL PREPARATION ....... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 60.87% ----------------------- OPEN-SHELL CCSD PROGRAM ----------------------- MEMORY NEEDED BY CCSD : 237596 WORDS BEGINNING OPEN SHELL CCSD ITERATIONS ITERATION: 1 CCSD CORR E= -0.1726014676 CONV: 0.039682261 ITERATION: 2 CCSD CORR E= -0.1747472312 CONV: 0.010996765 ITERATION: 3 CCSD CORR E= -0.1752276646 CONV: 0.005516523 ITERATION: 4 CCSD CORR E= -0.1754354844 CONV: 0.002045595 ITERATION: 5 CCSD CORR E= -0.1754970798 CONV: 0.001068753 ITERATION: 6 CCSD CORR E= -0.1755252208 CONV: 0.000462671 DOING DIIS EXTRAPOLATION (DIM.OF THE SPACE= 6) ITERATION: 7 CCSD CORR E= -0.1755432066 CONV: 0.000019692 ITERATION: 8 CCSD CORR E= -0.1755432991 CONV: 0.000004167 ITERATION: 9 CCSD CORR E= -0.1755432880 CONV: 0.000001753 ITERATION: 10 CCSD CORR E= -0.1755432924 CONV: 0.000000612 ITERATION: 11 CCSD CORR E= -0.1755432885 CONV: 0.000000299 ITERATION: 12 CCSD CORR E= -0.1755432878 CONV: 0.000000128 DOING DIIS EXTRAPOLATION (DIM.OF THE SPACE= 6) ITERATION: 13 CCSD CORR E= -0.1755432861 CONV: 0.000000018 THE CCSD ITERATIONS HAVE CONVERGED CCSD CORRELATION ENERGY: -0.1755432861 THE LARGEST T1 AND T2 AMPLITUDES ARE T2= 0.0317190138 FOR IA,JA -> AA, BA = 7 8 15 18 T2= -0.0303140592 FOR IA,JA -> AA, BA = 7 9 14 17 T2= 0.0317190138 FOR IB,JB -> AB, BB = 7 8 15 18 T2= -0.0303140592 FOR IB,JB -> AB, BB = 7 9 14 17 T2= -0.0264875335 FOR IA,JB -> AA, BB = 7 7 15 15 T2= -0.0329148854 FOR IA,JB -> AA, BB = 7 7 17 17 T2= -0.0329148854 FOR IA,JB -> AA, BB = 7 7 18 18 T2= -0.0299022068 FOR IA,JB -> AA, BB = 7 7 20 20 T2= -0.0381359875 FOR IA,JB -> AA, BB = 8 8 15 15 T2= -0.0329148854 FOR IA,JB -> AA, BB = 8 8 16 16 T2= -0.0329148854 FOR IA,JB -> AA, BB = 8 8 18 18 T2= -0.0299022068 FOR IA,JB -> AA, BB = 8 8 19 19 T2= -0.0413840493 FOR IA,JB -> AA, BB = 9 9 14 14 T2= -0.0329148854 FOR IA,JB -> AA, BB = 9 9 16 16 T2= -0.0329148854 FOR IA,JB -> AA, BB = 9 9 17 17 T2= -0.0299022068 FOR IA,JB -> AA, BB = 9 9 21 21 SUMMARY OF CCSD RESULTS REFERENCE ENERGY: -459.5636447737 CCSD ENERGY: -459.7391880598 CORR. E= -0.1755432861 ....... DONE WITH CCSD AMPLITUDE ITERATIONS ....... STEP CPU TIME = 0.62 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 65.22% ------------------------------------- OPEN-SHELL EQUATION-OF-MOTION PROGRAM ------------------------------------- MEMORY NEEDED BY ONEHBAR : 155466 WORDS MEMORY NEEDED BY TWOHBAR : 271035 WORDS ....... DONE WITH MATRIX ELEMENTS OF HBAR ....... STEP CPU TIME = 0.13 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 68.21% -------------------------------------------------- IONIZED EQUATION-OF-MOTION COUPLED-CLUSTER PROGRAM PROGRAM BY J.R.GOUR, J.J.LUTZ, P.PIECUCH -------------------------------------------------- ------------------------------------ IP-EOMCC 'CIS' INITIAL START PROGRAM ------------------------------------ MEMORY NEEDED BY IPINIT: 20884 WORDS THE IP-EOMCC POINT GROUP IS D2H GROUND STATE SYMETRY IS AG SIZE OF CIS PROBLEM: 1 1 INITIAL VECTORS OF B1U SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF B1U SYMMETRY: E= 0.1505344778 SPIN MULTIPLICITY= 2 SIZE OF CIS PROBLEM: 1 1 INITIAL VECTORS OF B2U SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF B2U SYMMETRY: E= 0.1505344778 SPIN MULTIPLICITY= 2 SIZE OF CIS PROBLEM: 1 1 INITIAL VECTORS OF B3U SYMMETRY HAVE BEEN FOUND. ORDERING OF THE INITIAL EIGENVALUES WAS SUCCESSFUL INITIAL EIGENVALUES OF B3U SYMMETRY: E= 0.1505344778 SPIN MULTIPLICITY= 2 ..... DONE WITH IP-EOMCC INITIAL START CALCULATION..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 59.20% ------------------- IP-EOMCCSDt PROGRAM ------------------- MEMORY NEEDED BY IP3ASOLSR: 316347 WORDS BEGINNING IP-EOMCCSDt ITERATIONS FOR ROOT NO. 1 ITERATION: 1 IP ENERGY= 0.2044996102 CONV: 1.055656322 ITERATION: 2 IP ENERGY= 0.1221045263 CONV: 0.190298360 ITERATION: 3 IP ENERGY= 0.1229964134 CONV: 0.052696263 ITERATION: 4 IP ENERGY= 0.1223849256 CONV: 0.010641750 ITERATION: 5 IP ENERGY= 0.1222217476 CONV: 0.002661603 ITERATION: 6 IP ENERGY= 0.1221807583 CONV: 0.000767828 ITERATION: 7 IP ENERGY= 0.1221738474 CONV: 0.000198989 ITERATION: 8 IP ENERGY= 0.1221718959 CONV: 0.000064060 THE IP-EOMCCSDt ITERATIONS FOR ROOT NO. 1 HAVE CONVERGED IP-EOMCCSDt IONIZATION ENERGY: 0.1221718959 R(1H)= 0.9487252236 FOR IB= 9 R(2H-1P)= -0.0993356520 FOR IB, JB -> BB = 7 9 10 R(2H-1P)= -0.0993356520 FOR IB, JB -> BB = 8 9 11 R(2H-1P)= 0.1108475342 FOR IB, JA -> BA = 9 7 10 R(2H-1P)= 0.0514597851 FOR IB, JA -> BA = 9 7 20 R(2H-1P)= 0.1108475342 FOR IB, JA -> BA = 9 8 11 R(2H-1P)= 0.0514597851 FOR IB, JA -> BA = 9 8 19 R(2H-1P)= 0.1296231587 FOR IB, JA -> BA = 9 9 12 R(2H-1P)= 0.0641216902 FOR IB, JA -> BA = 9 9 21 SUMMARY OF IP-EOMCCSDt RESULTS FOR ROOT NO. 1 THE SYMMETRY OF THE STATE IS B1U THE SPIN MULTIPLICITY OF THE STATE IS 2 IP-EOMCCSDt E= -459.6170161639 IONIZE E= 0.1221718959 BEGINNING IP-EOMCCSDt ITERATIONS FOR ROOT NO. 2 ITERATION: 1 IP ENERGY= 0.2044996102 CONV: 1.055656322 ITERATION: 2 IP ENERGY= 0.1221045263 CONV: 0.190298360 ITERATION: 3 IP ENERGY= 0.1229964134 CONV: 0.052696263 ITERATION: 4 IP ENERGY= 0.1223849256 CONV: 0.010641750 ITERATION: 5 IP ENERGY= 0.1222217476 CONV: 0.002661603 ITERATION: 6 IP ENERGY= 0.1221807583 CONV: 0.000767828 ITERATION: 7 IP ENERGY= 0.1221738474 CONV: 0.000198989 ITERATION: 8 IP ENERGY= 0.1221718959 CONV: 0.000064060 THE IP-EOMCCSDt ITERATIONS FOR ROOT NO. 2 HAVE CONVERGED IP-EOMCCSDt IONIZATION ENERGY: 0.1221718959 R(1H)= 0.9487252236 FOR IB= 7 R(2H-1P)= 0.0993356520 FOR IB, JB -> BB = 7 8 11 R(2H-1P)= 0.0993356520 FOR IB, JB -> BB = 7 9 12 R(2H-1P)= 0.1296231587 FOR IB, JA -> BA = 7 7 10 R(2H-1P)= 0.0641216902 FOR IB, JA -> BA = 7 7 20 R(2H-1P)= 0.1108475342 FOR IB, JA -> BA = 7 8 11 R(2H-1P)= 0.0514597851 FOR IB, JA -> BA = 7 8 19 R(2H-1P)= 0.1108475342 FOR IB, JA -> BA = 7 9 12 R(2H-1P)= 0.0514597851 FOR IB, JA -> BA = 7 9 21 SUMMARY OF IP-EOMCCSDt RESULTS FOR ROOT NO. 2 THE SYMMETRY OF THE STATE IS B2U THE SPIN MULTIPLICITY OF THE STATE IS 2 IP-EOMCCSDt E= -459.6170161639 IONIZE E= 0.1221718959 BEGINNING IP-EOMCCSDt ITERATIONS FOR ROOT NO. 3 ITERATION: 1 IP ENERGY= 0.2044996102 CONV: 1.055656322 ITERATION: 2 IP ENERGY= 0.1221045263 CONV: 0.190298360 ITERATION: 3 IP ENERGY= 0.1229964134 CONV: 0.052696263 ITERATION: 4 IP ENERGY= 0.1223849256 CONV: 0.010641750 ITERATION: 5 IP ENERGY= 0.1222217476 CONV: 0.002661603 ITERATION: 6 IP ENERGY= 0.1221807583 CONV: 0.000767828 ITERATION: 7 IP ENERGY= 0.1221738474 CONV: 0.000198989 ITERATION: 8 IP ENERGY= 0.1221718959 CONV: 0.000064060 THE IP-EOMCCSDt ITERATIONS FOR ROOT NO. 3 HAVE CONVERGED IP-EOMCCSDt IONIZATION ENERGY: 0.1221718959 R(1H)= 0.9487252236 FOR IB= 8 R(2H-1P)= -0.0993356520 FOR IB, JB -> BB = 7 8 10 R(2H-1P)= 0.0993356520 FOR IB, JB -> BB = 8 9 12 R(2H-1P)= 0.1108475342 FOR IB, JA -> BA = 8 7 10 R(2H-1P)= 0.0514597851 FOR IB, JA -> BA = 8 7 20 R(2H-1P)= 0.1296231587 FOR IB, JA -> BA = 8 8 11 R(2H-1P)= 0.0641216902 FOR IB, JA -> BA = 8 8 19 R(2H-1P)= 0.1108475342 FOR IB, JA -> BA = 8 9 12 R(2H-1P)= 0.0514597851 FOR IB, JA -> BA = 8 9 21 SUMMARY OF IP-EOMCCSDt RESULTS FOR ROOT NO. 3 THE SYMMETRY OF THE STATE IS B3U THE SPIN MULTIPLICITY OF THE STATE IS 2 IP-EOMCCSDt E= -459.6170161639 IONIZE E= 0.1221718959 ---- SUMMARY OF IP-EOMCCSDt CALCULATIONS ---- SPIN IONIZATION TOTAL SYMM MULT ENERGY (H) ENERGY (H) ITERATIONS B1U 2 0.1221718959 -459.6170161639 CONVERGED B2U 2 0.1221718959 -459.6170161639 CONVERGED B3U 2 0.1221718959 -459.6170161639 CONVERGED SELECTING TARGET STATE IROOT= 4 1 AS BEST IP ENERGY -459.6170161639 ..... DONE WITH IP-EOMCCSDt AMPLITUDE ITERATIONS..... STEP CPU TIME = 5.90 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 69.58% 661547 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:32:29 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 5.27 + 1.913 = 6.940 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 18756 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.dat -rw-r--r-- 1 nikita 1517 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F05 -rw-r--r-- 1 nikita 360032 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F08 -rw-r--r-- 1 nikita 183048 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F09 -rw-r--r-- 1 nikita 1897760 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F10 -rw-r--r-- 1 nikita 7786880 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F70 -rw-r--r-- 1 nikita 2369920 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F71 -rw-r--r-- 1 nikita 42320 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F72 -rw-r--r-- 1 nikita 0 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F73 -rw-r--r-- 1 nikita 2048 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F74 -rw-r--r-- 1 nikita 2048 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F75 -rw-r--r-- 1 nikita 2048 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F76 -rw-r--r-- 1 nikita 11776 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F77 -rw-r--r-- 1 nikita 11776 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F78 -rw-r--r-- 1 nikita 11776 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F79 -rw-r--r-- 1 nikita 11776 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F80 -rw-r--r-- 1 nikita 67712 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F81 -rw-r--r-- 1 nikita 67712 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F82 -rw-r--r-- 1 nikita 67712 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F83 -rw-r--r-- 1 nikita 67712 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F84 -rw-r--r-- 1 nikita 67712 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F85 -rw-r--r-- 1 nikita 67712 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F86 -rw-r--r-- 1 nikita 67712 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F87 -rw-r--r-- 1 nikita 389344 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F88 -rw-r--r-- 1 nikita 389344 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F89 -rw-r--r-- 1 nikita 389344 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F90 -rw-r--r-- 1 nikita 389344 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F91 -rw-r--r-- 1 nikita 6716184 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F92 -rw-r--r-- 1 nikita 1151104 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F93 -rw-r--r-- 1 nikita 5450816 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F94 -rw-r--r-- 1 nikita 6716184 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F95 -rw-r--r-- 1 nikita 141312 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F96 -rw-r--r-- 1 nikita 17760 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F97 -rw-r--r-- 1 nikita 24376320 Jun 20 13:32 /mnt/disk2/nikita/scr/exam47.F98 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:32:32 EDT 2013 0.254u 0.163s 0:13.38 3.0% 0+0k 0+0io 0pf+0w