----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:00 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 192660660 480338140 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 exam04.inp to your run's scratch directory... cp tests/standard/exam04.inp /mnt/disk2/nikita/scr/exam04.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam04 -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 exam04 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:27:00 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM04. INPUT CARD>! 1-A-1 CH2 TCSCF calculation on methylene. INPUT CARD>! The wavefunction has two configurations, exciting INPUT CARD>! the carbon sigma lone pair into the out of plane p. INPUT CARD>! INPUT CARD>! Note that the Z-matrix used to input the molecule INPUT CARD>! can include identifying integers after the element INPUT CARD>! symbol, and that the connectivity can then be given INPUT CARD>! using these labels rather than integers. INPUT CARD>! INPUT CARD>! This job tests the GVB wavefunction and gradient. INPUT CARD>! INPUT CARD>! The initial GVB-PP(1) energy is -37.187342653. INPUT CARD>! The FINAL energy is -37.2562020559 after 10 iters. INPUT CARD>! The GVB CI coefs are 0.977505 and -0.210911, giving INPUT CARD>! a pair overlap of 0.64506. INPUT CARD>! Mulliken, Lowdin charges for C are 0.020810, 0.055203. INPUT CARD>! The dipole moment is 1.249835. INPUT CARD>! The RMS gradient = 0.019618475. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=GVB RUNTYP=GRADIENT COORD=ZMT $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END INPUT CARD> $SCF NCO=3 NSETO=0 NPAIR=1 $END INPUT CARD> $DATA INPUT CARD>Methylene...1-A-1 state...GVB...one geminal pair...STO-2G INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>C1 INPUT CARD>H1 C1 rCH INPUT CARD>H2 C1 rCH H1 aHCH INPUT CARD> INPUT CARD>rCH=1.09 INPUT CARD>aHCH=99.0 INPUT CARD> $END INPUT CARD>! normally a GVB-PP calculation will use GUESS=MOREAD INPUT CARD> $GUESS GUESS=HUCKEL $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 2 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Methylene...1-A-1 state...GVB...one geminal pair...STO-2G THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 YOUR FULLY SUBSTITUTED Z-MATRIX IS C1 H1 1 1.0900000 H2 1 1.0900000 2 99.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.865 IYY= 1.385 IZZ= 2.250 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C1 6.0 0.0000000000 0.0000000000 -0.1923851865 H1 1.0 -1.5662852167 0.0000000000 1.1453487650 H1 1.0 1.5662852167 0.0000000000 1.1453487650 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C1 2 H1 3 H1 1 C1 0.0000000 1.0900000 * 1.0900000 * 2 H1 1.0900000 * 0.0000000 1.6576850 * 3 H1 1.0900000 * 1.6576850 * 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) C1 1 S 1 27.3850330 0.430128498301 1 S 2 4.8745221 0.678913530502 2 L 3 1.1367482 0.049471769201 0.511540707616 2 L 4 0.2883094 0.963782408119 0.612819896119 H1 4 S 5 1.3097564 0.430128498301 4 S 6 0.2331360 0.678913530502 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 6.1450312399 $CONTRL OPTIONS --------------- SCFTYP=GVB 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 ---------------- 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 ************************* ROHF-GVB INPUT PARAMETERS ************************* NORB = 5 NCO = 3 NPAIR = 1 NSETO = 0 PAIR ORBITALS PAIR 1 HAS ORBS 4 5 ---------------------------- ROHF-GVB COUPLING PARAMETERS ---------------------------- F VECTOR (OCCUPANCIES) 1 1.0000000000 2 0.9529411765 3 0.0470588235 ALPHA COUPLING COEFFICEINTS 1 2 3 1 2.0000000 2 1.9058824 0.9529412 3 0.0941176 0.0000000 0.0470588 BETA COUPLING COEFFICIENTS 1 2 3 1 -1.0000000 2 -0.9529412 0.0000000 3 -0.0470588 -0.2117647 0.0000000 NATURAL ORBITAL COEFFICIENTS N.O. PAIR CICOEF-S 1 0.9761870602 -0.2169304578 ------------------------------- 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 ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 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% ------------------------ ROHF-GVB SCF CALCULATION ------------------------ GVB STEP WILL USE 119875 WORDS OF MEMORY. MAXIT= 30 NPUNCH= 2 SQCDF TOL=1.0000E-05 NUCLEAR ENERGY= 6.1450312399 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F ITER EX TOTAL ENERGY E CHANGE SQCDF DIIS ERROR 0 0 -37.187342653 -37.187342653 0.171952560 0.000000000 1 1 -37.251386479 -0.064043826 0.117811732 0.000000000 2 2 -37.255332288 -0.003945809 0.079364358 0.000000000 3 3 -37.255969754 -0.000637466 0.050318096 0.000000000 4 0 -37.256197894 -0.000228139 0.004065496 0.000000000 5 1 -37.256201542 -0.000003649 0.001401385 0.000000000 6 2 -37.256201958 -0.000000416 0.000609592 0.000000000 7 3 -37.256202036 -0.000000077 0.000288837 0.000000000 8 0 -37.256202056 -0.000000020 0.000006205 0.000000000 9 1 -37.256202056 0.000000000 0.000003155 0.000000000 10 2 -37.256202056 0.000000000 0.000001750 0.000000000 ----------------- DENSITY CONVERGED ----------------- FINAL GVB ENERGY IS -37.2562020559 AFTER 10 ITERATIONS ---------------------------- SCF STATISTICS PER ITERATION ---------------------------- NUMBER OF INTEGRAL PASSES 1 FOCK FORMATION TIME 0.001 GEMINAL OPT TIME 0.000 MIXORB OPT TIME 0.000 OCBSE OPT TIME 0.000 ---------------- PAIR INFORMATION ---------------- ORBITAL CI COEFFICIENTS OCCUPATION NUMBERS GVB ENERGY PAIR 1 2 ORB 1 ORB 2 ORB 1 ORB 2 OVERLAP LOWERING 1 4 5 0.977505 -0.210911 1.91103 0.08897 0.64506 -0.02037 THE MAXIMUM LAGRANGIAN ASYMMETRY IS 6.5515895E-07 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.6280 -0.7485 -0.4933 -0.3641 -0.0013 A1 A1 B1 A1 B2 1 C 1 S 0.985307 -0.153707 0.000000 -0.252558 0.000000 2 C 1 S 0.057862 0.320378 0.000000 0.887085 0.000000 3 C 1 X 0.000000 0.000000 0.536278 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.015921 0.445474 0.000000 -0.592121 0.000000 6 H 2 S -0.015793 0.354371 -0.469736 -0.120156 0.000000 7 H 3 S -0.015793 0.354371 0.469736 -0.120156 0.000000 6 7 0.7253 0.7641 B1 A1 1 C 1 S 0.000000 -0.208933 2 C 1 S 0.000000 1.087001 3 C 1 X 1.083232 0.000000 4 C 1 Y 0.000000 0.000000 5 C 1 Z 0.000000 0.896422 6 H 2 S 0.830717 -0.903032 7 H 3 S -0.830717 -0.903032 ----------- GI ORBITALS ----------- PAIR 1 1 2 1 C 1 S -0.229054 0.229054 2 C 1 S 0.804527 -0.804527 3 C 1 X 0.000000 0.000000 4 C 1 Y 0.421274 0.421274 5 C 1 Z -0.537014 0.537014 6 H 2 S -0.108974 0.108974 7 H 3 S -0.108974 0.108974 ... END OF ROHF-GVB SCF CALCULATION ... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE GVB SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -62.2437627435 TWO ELECTRON ENERGY = 18.8425294478 NUCLEAR REPULSION ENERGY = 6.1450312399 ------------------ TOTAL ENERGY = -37.2562020559 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.8425294478 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.4404365246 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450312399 ------------------ TOTAL POTENTIAL ENERGY = -74.4528758369 TOTAL KINETIC ENERGY = 37.1966737810 VIRIAL RATIO (V/T) = 2.0016003655 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 1.911033 0.088967 1 2.004627 0.997251 0.933631 1.954714 0.088967 2 -0.002313 0.501374 0.533184 -0.021841 0.000000 3 -0.002313 0.501374 0.533184 -0.021841 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98955 1.98636 2 C 1 S 1.62546 1.50853 3 C 1 X 0.93363 0.97893 4 C 1 Y 0.08897 0.08897 5 C 1 Z 1.34158 1.38202 6 H 2 S 1.01040 1.02760 7 H 3 S 1.01040 1.02760 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3353355 2 0.3219275 0.7205509 3 0.3219275 -0.0320736 0.7205509 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C1 5.979190 0.020810 5.944797 0.055203 2 H1 1.010405 -0.010405 1.027602 -0.027602 3 H1 1.010405 -0.010405 1.027602 -0.027602 --------------------- 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 1.249835 1.249835 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27% BEGINNING ONE ELECTRON GRADIENT... ..... 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 27.27% ---------------------- 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 25.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C1 0.000000000 0.000000000 0.038674928 2 H1 0.024701580 0.000000000 -0.019337464 3 H1 -0.024701580 0.000000000 -0.019337464 MAXIMUM GRADIENT = 0.038674928 RMS GRADIENT = 0.019618475 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2562020559 0.000000000E+00 0.000000000E+00 3.867492753E-02 2.470158037E-02 0.000000000E+00 -1.933746376E-02-2.470158037E-02 0.000000000E+00-1.933746376E-02 0.000000000E+00-1.196905948E-17 1.249834811E+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 25.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:00 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.27 + 0.17 = 0.45 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 2349 Jun 20 13:27 /mnt/disk2/nikita/scr/exam04.dat -rw-r--r-- 1 nikita 1144 Jun 20 13:27 /mnt/disk2/nikita/scr/exam04.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam04.F08 -rw-r--r-- 1 nikita 1995920 Jun 20 13:27 /mnt/disk2/nikita/scr/exam04.F10 -rw-r--r-- 1 nikita 1856 Jun 20 13:27 /mnt/disk2/nikita/scr/exam04.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:03 EDT 2013 0.264u 0.130s 0:03.51 11.1% 0+0k 0+0io 0pf+0w