----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:26:56 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 192660436 480338364 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 exam03.inp to your run's scratch directory... cp tests/standard/exam03.inp /mnt/disk2/nikita/scr/exam03.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam03 -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 exam03 ****************************************************** * 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 13:26:56 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM03. INPUT CARD>! 3-B-1 CH2 ROHF calculation on methylene ground state. INPUT CARD>! The wavefunction is a pure triplet state ( = 2), INPUT CARD>! and so has a higher energy than the second example. INPUT CARD>! INPUT CARD>! For COORD=CART, all atoms must be given, and as in the INPUT CARD>! present case, these may be in an unoriented geometry. INPUT CARD>! GAMESS deduces which atoms are unique, and orients INPUT CARD>! the molecule appropriately. The geometry here is thus INPUT CARD>! identical to the second example. INPUT CARD>! INPUT CARD>! This job tests the ROHF wavefunction and gradient code. INPUT CARD>! It also tests the direct SCF procedure. INPUT CARD>! INPUT CARD>! The initial energy is -37.228465066. INPUT CARD>! The FINAL energy is -37.2778767090 after 7 iterations. INPUT CARD>! Mulliken, Lowdin charges on C are -0.020346, 0.019470. INPUT CARD>! The Hydrogen atom spin density is 0.0129735. INPUT CARD>! The dipole moment is 0.025099 Debye. INPUT CARD>! The RMS gradient is 0.027505548 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=ROHF MULT=3 RUNTYP=GRADIENT COORD=CART $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>Methylene...3-B-1 state...ROHF/STO-2G INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>Hydrogen 1.0 0.82884 0.7079 0.0 INPUT CARD>Carbon 6.0 INPUT CARD>Hydrogen 1.0 -0.82884 0.7079 0.0 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE * * * WARNING * * * OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY A) TRANSLATION TO THE CENTER OF MASS, THEN B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA WILL NOT BE USED CORRECTLY IN THIS RUN. THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 2 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Methylene...3-B-1 state...ROHF/STO-2G THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 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 HYDROGEN 1.0 -1.5662804877 0.0000000000 1.1453513979 HYDROGEN 1.0 1.5662804877 0.0000000000 1.1453513979 CARBON 6.0 0.0000000000 0.0000000000 -0.1923856288 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 HYDR 2 HYDR 3 CARB 1 HYDR 0.0000000 1.6576800 * 1.0899992 * 2 HYDR 1.6576800 * 0.0000000 1.0899992 * 3 CARB 1.0899992 * 1.0899992 * 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) HYDROGEN 2 S 1 1.3097564 0.430128498301 2 S 2 0.2331360 0.678913530502 CARBON 3 S 3 27.3850330 0.430128498301 3 S 4 4.8745221 0.678913530502 4 L 5 1.1367482 0.049471769201 0.511540707616 4 L 6 0.2883094 0.963782408119 0.612819896119 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 3 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 6.1450367257 $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 9.09% ------------- 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. ALPHA SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 3 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= 0.1 SECONDS, CPU UTILIZATION IS 9.09% ---------------------- 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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 15.38% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 6.1450367257 MAXIT = 30 NPUNCH= 2 MULT= 3 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 MEMORY REQUIRED FOR UHF/ROHF ITERS= 44922 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 -37.2284650659 -37.2284650659 0.358163843 0.000000000 141 0 2 1 -37.2776689257 -0.0492038599 0.022470482 0.000000000 141 0 3 2 -37.2778700492 -0.0002011235 0.003124254 0.000000000 141 0 4 3 -37.2778764405 -0.0000063913 0.000738117 0.000000000 141 0 5 0 -37.2778766980 -0.0000002575 0.000165742 0.000000000 141 0 6 1 -37.2778767089 -0.0000000109 0.000005988 0.000000000 141 0 7 2 -37.2778767090 0.0000000000 0.000001240 0.000000000 141 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL ROHF ENERGY IS -37.2778767090 AFTER 7 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.5439 -0.6511 -0.4135 -0.0937 0.0249 A1 A1 B1 A1 B2 1 H 1 S -0.016683 0.313589 -0.463753 -0.203447 0.000000 2 H 2 S -0.016683 0.313589 0.463753 -0.203447 0.000000 3 C 3 S 0.984409 -0.219850 0.000000 -0.195036 0.000000 4 C 3 S 0.061236 0.560678 0.000000 0.722677 0.000000 5 C 3 X 0.000000 0.000000 0.544050 0.000000 0.000000 6 C 3 Y 0.000000 0.000000 0.000000 0.000000 1.000000 7 C 3 Z 0.010664 0.230124 0.000000 -0.719120 0.000000 6 7 0.6607 0.7380 B1 A1 1 H 1 S 0.834073 -0.903176 2 H 2 S -0.834073 -0.903176 3 C 3 S 0.000000 -0.215546 4 C 3 S 0.000000 1.110906 5 C 3 X 1.079349 0.000000 6 C 3 Y 0.000000 0.000000 7 C 3 Z 0.000000 0.884691 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -62.3586957516 TWO ELECTRON ENERGY = 18.9357823170 NUCLEAR REPULSION ENERGY = 6.1450367257 ------------------ TOTAL ENERGY = -37.2778767090 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.9357823170 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.3997932896 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450367257 ------------------ TOTAL POTENTIAL ENERGY = -74.3189742469 TOTAL KINETIC ENERGY = 37.0410975380 VIRIAL RATIO (V/T) = 2.0063923368 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -24.4871309507 BARE H ENERGY= -62.3586957516 ELECTRONIC ENERGY = -43.4229133512 KINETIC ENERGY= 37.0410975380 N-N REPULSION= 6.1450367257 TOTAL ENERGY= -37.2778766255 SIGMA PART(1+2)= -41.0265971475 (K,V1,2)= 35.6096102399 -93.5194227310 16.8832153437 PI PART(1+2)= -2.3963162037 (K,V1,2)= 1.4314872981 -5.8803705586 2.0525670568 SIGMA SKELETON, ERROR= -34.8815604218 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 1.000000 1.000000 1 -0.002408 0.443264 0.524506 0.024464 0.000000 2 -0.002408 0.443264 0.524506 0.024464 0.000000 3 2.004816 1.113471 0.950987 0.951071 1.000000 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 HYDROGEN 0.024464 0.018596 2 HYDROGEN 0.024464 0.018596 3 CARBON 1.951071 1.962807 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.98983 1.00973 2 H 2 S 0.98983 1.00973 3 C 3 S 1.98505 1.97704 4 C 3 S 1.28465 1.19731 5 C 3 X 0.95099 0.99330 6 C 3 Y 1.00000 1.00000 7 C 3 Z 0.79966 0.81288 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 0.6687582 2 -0.0379033 0.6687582 3 0.3589720 0.3589720 5.3024020 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 HYDROGEN 0.989827 0.010173 1.009735 -0.009735 2 HYDROGEN 0.989827 0.010173 1.009735 -0.009735 3 CARBON 6.020346 -0.020346 5.980530 0.019470 ------------------------------- 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 3 1.090 0.995 2 3 1.090 0.995 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 HYDROGEN 1.000 0.999 0.001 2 HYDROGEN 1.000 0.999 0.001 3 CARBON 3.895 1.990 1.905 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 HYDROGEN 1.0 0.0129735 0.15568 0.14270 2 HYDROGEN 1.0 0.0129735 0.15568 0.14270 3 CARBON 6.0 0.6841366 28.53223 27.84809 --------------------- 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 0.025099 0.025099 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 18.75% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.53% ---------------------- 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= 0.2 SECONDS, CPU UTILIZATION IS 23.53% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 HYDROGEN 0.030803510 0.000000000 0.028610267 2 HYDROGEN -0.030803510 0.000000000 0.028610267 3 CARBON 0.000000000 0.000000000 -0.057220534 MAXIMUM GRADIENT = 0.057220534 RMS GRADIENT = 0.027505548 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2778767090 3.080350999E-02 0.000000000E+00 2.861026701E-02-3.080350999E-02 0.000000000E+00 2.861026701E-02 0.000000000E+00 0.000000000E+00-5.722053402E-02 0.000000000E+00-3.668340750E-17 2.509859353E-02 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.53% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:26:56 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.22 + 0.20 = 0.43 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 2207 Jun 20 13:26 /mnt/disk2/nikita/scr/exam03.dat -rw-r--r-- 1 nikita 1197 Jun 20 13:26 /mnt/disk2/nikita/scr/exam03.F05 -rw-r--r-- 1 nikita 1865040 Jun 20 13:26 /mnt/disk2/nikita/scr/exam03.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:00 EDT 2013 0.246u 0.148s 0:03.73 10.1% 0+0k 0+0io 0pf+0w