----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:32 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 192662492 480336308 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 exam24.inp to your run's scratch directory... cp tests/standard/exam24.inp /mnt/disk2/nikita/scr/exam24.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam24 -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 exam24 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:28:32 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM24. INPUT CARD>! Self-consistent reaction field test, of water in water. INPUT CARD>! Cavity radius is calculated from the 1.00 g/cm**3 density. INPUT CARD>! FINAL energy is -74.9666740766 after 12 iterations INPUT CARD>! Induced dipole= -0.03663, RMS gradient= 0.033467686 INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=gradient coord=zmt $end INPUT CARD> $system timlim=1 $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $scrf radius=1.93 dielec=80.0 $end INPUT CARD> $data INPUT CARD>water in water, arbitrary geometry INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>O INPUT CARD>H 1 rOH INPUT CARD>H 1 rOH 2 aHOH INPUT CARD> INPUT CARD>rOH = 0.95 INPUT CARD>aHOH = 104.5 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- water in water, arbitrary geometry THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 YOUR FULLY SUBSTITUTED Z-MATRIX IS O H 1 0.9500000 H 1 0.9500000 2 104.5000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.606 IYY= 1.137 IZZ= 1.743 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 -0.1230030643 H 1.0 -1.4194773039 0.0000000000 0.9760736947 H 1.0 1.4194773039 0.0000000000 0.9760736947 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9500000 * 0.9500000 * 2 H 0.9500000 * 0.0000000 1.5023102 * 3 H 0.9500000 * 1.5023102 * 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) O 1 S 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185 2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 0.700115468880 0.391957393099 H 4 S 7 3.4252509 0.154328967295 4 S 8 0.6239137 0.535328142282 4 S 9 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.2647012696 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT 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= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 $SCRF OPTIONS ------------ G = 0.020 DIELEC= 80.00 RADIUS= 1.93 ---------------- 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 ORBITAL PRINTING OPTION: NPREO= 1 7 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 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 3 1 2 1 2 1 3 2 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -1) ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 4 A2 = 0 B1 = 2 B2 = 1 ..... 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% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.01 TIME TO DO DIPOLE INTEGRALS= 0.00 ...... 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 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 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 89366 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-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 50.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.2647012696 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 30525 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.8036803557 -74.8036803557 0.597934464 0.000000000 2 1 0 -74.9540404276 -0.1503600719 0.175419791 0.000000000 3 2 0 -74.9653018821 -0.0112614546 0.058070479 0.000000000 4 3 0 -74.9664850295 -0.0011831474 0.019795779 0.000000000 5 0 0 -74.9666434774 -0.0001584479 0.013179612 0.000000000 6 1 0 -74.9666737087 -0.0000302313 0.000921105 0.000000000 7 2 0 -74.9666740209 -0.0000003122 0.000321044 0.000000000 8 3 0 -74.9666740671 -0.0000000462 0.000119452 0.000000000 9 4 0 -74.9666740749 -0.0000000078 0.000046676 0.000000000 10 5 0 -74.9666740763 -0.0000000014 0.000018878 0.000000000 11 6 0 -74.9666740766 -0.0000000003 0.000007857 0.000000000 12 7 0 -74.9666740766 0.0000000000 0.000003359 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.9666740766 AFTER 12 ITERATIONS INDUCED DIPOLE ATOMIC UNITS DEBYE X(IND) 0.00000 0.00000 Y(IND) 0.00000 0.00000 Z(IND) -0.01441 -0.03663 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2276 -1.2634 -0.6138 -0.4513 -0.3858 A1 A1 B1 A1 B2 1 O 1 S 0.994100 -0.233430 0.000000 0.100516 0.000000 2 O 1 S 0.026763 0.835435 0.000000 -0.525011 0.000000 3 O 1 X 0.000000 0.000000 0.612939 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 O 1 Z 0.004377 0.124986 0.000000 0.784958 0.000000 6 H 2 S -0.006054 0.156908 -0.439266 0.270367 0.000000 7 H 3 S -0.006054 0.156908 0.439266 0.270367 0.000000 6 7 0.6274 0.7619 A1 B1 1 O 1 S -0.134200 0.000000 2 O 1 S 0.901606 0.000000 3 O 1 X 0.000000 0.990953 4 O 1 Y 0.000000 0.000000 5 O 1 Z 0.737078 0.000000 6 H 2 S -0.804461 0.848169 7 H 3 S -0.804461 -0.848169 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- 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 2.001474 1.613898 1.088555 1.693302 2.000000 2 -0.000737 0.193051 0.455723 0.153349 0.000000 3 -0.000737 0.193051 0.455723 0.153349 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99755 1.99593 2 O 1 S 1.82276 1.66487 3 O 1 X 1.08855 1.11656 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.48837 1.50016 6 H 2 S 0.80139 0.86124 7 H 3 S 0.80139 0.86124 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8598337 2 0.2686974 0.5814185 3 0.2686974 -0.0487302 0.5814185 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.397229 -0.397229 8.277512 -0.277512 2 H 0.801386 0.198614 0.861244 0.138756 3 H 0.801386 0.198614 0.861244 0.138756 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.950 0.948 1 3 0.950 0.948 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.897 1.897 0.000 2 H 0.961 0.961 0.000 3 H 0.961 0.961 0.000 **** A SOLVENT MODEL IS IN USE IN THIS RUN **** ELECTRICAL PROPERTIES (MOMENTS, DENSITY, FIELD/GRADIENT, AND/OR POTENTIAL) ARE COMPUTED USING THE SOLVATED SYSTEM'S DENSITY MATRIX, BUT ONLY WITH AO INTEGRAL CONTRIBUTIONS FROM THE QUANTUM SOLUTE. THE ONE EXCEPTION IS THE DIPOLE, WHICH IS ALSO PRINTED FOR THE TOTAL SYSTEM. --------------------- 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 1.810714 1.810714 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% BEGINNING ONE ELECTRON GRADIENT... TIME TO DO ORDINARY GRADIENT INTEGRALS= 0.00 TIME TO DO SCRF GRADIENT INTEGRALS= 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 27 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.000000000 0.000000000 0.074056528 2 H 0.030448482 0.000000000 -0.037028264 3 H -0.030448482 0.000000000 -0.037028264 MAXIMUM GRADIENT = 0.074056528 RMS GRADIENT = 0.033467686 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -74.9666740766 0.000000000E+00 0.000000000E+00 7.405652820E-02 3.044848213E-02 0.000000000E+00 -3.702826410E-02-3.044848213E-02 0.000000000E+00-3.702826410E-02 -1.128770855E-15 5.226163384E-17 1.810714236E+00 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:32 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.22 + 0.17 = 0.40 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 2304 Jun 20 13:28 /mnt/disk2/nikita/scr/exam24.dat -rw-r--r-- 1 nikita 521 Jun 20 13:28 /mnt/disk2/nikita/scr/exam24.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:28 /mnt/disk2/nikita/scr/exam24.F08 -rw-r--r-- 1 nikita 1799600 Jun 20 13:28 /mnt/disk2/nikita/scr/exam24.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:36 EDT 2013 0.240u 0.152s 0:03.50 11.1% 0+0k 0+0io 0pf+0w