----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:57 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 192662076 480336724 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 exam16.inp to your run's scratch directory... cp tests/standard/exam16.inp /mnt/disk2/nikita/scr/exam16.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam16 -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 exam16 ****************************************************** * 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 13:27:57 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 16. INPUT CARD>! ROHF/GVB on Si 3-P state, using Gordon's 6-31G basis. INPUT CARD>! INPUT CARD>! The purpose of this example is two-fold, namely to INPUT CARD>! show off the open shell capabilities of the GVB code, INPUT CARD>! and to emphasize that the 6-31G basis for Si in GAMESS INPUT CARD>! is Mark Gordon's version. The basis stored in GAMESS is INPUT CARD>! completely optimized, whereas Pople's uses the core from INPUT CARD>! from a 6-21G set, reoptimizing only the -31G part. INPUT CARD>! The energy from Pople's basis would be only -288.828405. INPUT CARD>! INPUT CARD>! Jacobi diagonalization is intrinsically slow, but in this INPUT CARD>! case results in pure subspecies in degenerate p irreps. INPUT CARD>! In fact, these may be labeled in the highest Abelian INPUT CARD>! subgroup of the atomic point group Kh. INPUT CARD>! INPUT CARD>! The FINAL energy is -288.8285729745 after 7 iterations. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=GVB MULT=3 $END INPUT CARD> $SYSTEM TIMLIM=1 KDIAG=3 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 $END INPUT CARD> $DATA INPUT CARD>Si...3-P term...ROHF in full Kh symmetry INPUT CARD>Dnh 2 INPUT CARD> INPUT CARD>Silicon 14. INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF NCO=6 NSETO=1 NO=3 COUPLE=.TRUE. INPUT CARD> F(1)=1.0, 0.333333333333333 INPUT CARD> ALPHA(1)=2.0, 0.66666666666667, 0.16666666666667 INPUT CARD> BETA(1)=-1.0, -0.33333333333333, -0.16666666666667 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Si...3-P term...ROHF in full Kh symmetry THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z SILICON 14.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SILI 1 SILI 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) SILICON 1 S 1 16192.1000000 0.001949239405 1 S 2 2436.0900000 0.014855895466 1 S 3 556.0010000 0.072568877851 1 S 4 156.8130000 0.245654925022 1 S 5 50.1692000 0.486059851646 1 S 6 17.0300000 0.325719900585 2 L 7 293.3500000 -0.002829912441 0.004433341604 2 L 8 70.1173000 -0.036073731114 0.032440211739 2 L 9 22.4301000 -0.116808100749 0.133719048387 2 L 10 8.1942500 0.093576880711 0.326780118247 2 L 11 3.1476800 0.601705518979 0.451139163247 2 L 12 1.2151500 0.422072364043 0.264105095568 3 L 13 1.6537000 -0.240599186106 -0.015177406538 3 L 14 0.5407600 0.073795050368 0.275139118516 3 L 15 0.2044060 1.040936478740 0.783008337279 4 L 16 0.0723837 1.000000000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 13 NUMBER OF ELECTRONS = 14 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 6 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=GVB RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 ICHARG= 0 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= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 3 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 13 2 1 ************************* ROHF-GVB INPUT PARAMETERS ************************* NORB = 9 NCO = 6 NPAIR = 0 NSETO = 1 NO = 3 OPEN SHELL ORBITALS SET 1 HAS ORBS 7 8 9 ---------------------------- ROHF-GVB COUPLING PARAMETERS ---------------------------- F VECTOR (OCCUPANCIES) 1 1.0000000000 2 0.3333333333 ALPHA COUPLING COEFFICEINTS 1 2 1 2.0000000 2 0.6666667 0.1666667 BETA COUPLING COEFFICIENTS 1 2 1 -1.0000000 2 -0.3333333 -0.1666667 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE AG = 4 AU = 0 B3U = 3 B3G = 0 B1G = 0 B1U = 3 B2U = 3 B2G = 0 ..... 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% ******************** 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 2449 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 9 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=AG 7=B3U 8=B2U 9=B1U 10=AG 11=B3U 12=B1U 13=B2U ...... 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 0.00% ---------------------- 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 = 214 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 775 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% ------------------------ ROHF-GVB SCF CALCULATION ------------------------ GVB STEP WILL USE 121616 WORDS OF MEMORY. RSTRCT FORCED TRUE BY THE PRESENCE OF DEGENERATE OPEN SHELLS. MAXIT= 30 NPUNCH= 2 SQCDF TOL=1.0000E-05 NUCLEAR ENERGY= 0.0000000000 EXTRAP=T DAMP=F SHIFT=F RSTRCT=T DIIS=F SOSCF=T SOSCF WILL OPTIMIZE 54 ORBITAL ROTATIONS, SOGTOL= 0.250 ITER EX TOTAL ENERGY E CHANGE SQCDF ORB. GRAD 0 0 -288.762773806 -288.762773806 0.136203304 0.000000000 ---------------START SECOND ORDER SCF--------------- 1 1 -288.823642800 -0.060868994 0.009570910 0.026236004 2 2 -288.828506991 -0.004864191 0.000069379 0.003220222 3 3 -288.828568329 -0.000061338 0.000006584 0.001056761 4 4 -288.828572946 -0.000004617 0.000000011 0.000101985 5 5 -288.828572974 -0.000000029 0.000000000 0.000010047 6 6 -288.828572974 0.000000000 0.000000000 0.000000121 7 7 -288.828572974 0.000000000 0.000000000 0.000000000 ----------------- DENSITY CONVERGED ----------------- FINAL GVB ENERGY IS -288.8285729745 AFTER 7 ITERATIONS ---------------------------- SCF STATISTICS PER ITERATION ---------------------------- NUMBER OF INTEGRAL PASSES 1 FOCK FORMATION TIME 0.000 GEMINAL OPT TIME 0.000 MIXORB OPT TIME 0.000 OCBSE OPT TIME 0.000 THE MAXIMUM LAGRANGIAN ASYMMETRY IS 1.4917491E-08 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 4 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 5 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -68.8017 -6.1550 -4.2545 -4.2545 -4.2545 AG AG B3U B2U B1U 1 SI 1 S 0.997214 -0.268194 0.000000 0.000000 0.000000 2 SI 1 S 0.010841 1.030564 0.000000 0.000000 0.000000 3 SI 1 X 0.000000 0.000000 0.995025 0.000000 0.000000 4 SI 1 Y 0.000000 0.000000 0.000000 0.995025 0.000000 5 SI 1 Z 0.000000 0.000000 0.000000 0.000000 0.995025 6 SI 1 S -0.002920 0.008952 0.000000 0.000000 0.000000 7 SI 1 X 0.000000 0.000000 0.018916 0.000000 0.000000 8 SI 1 Y 0.000000 0.000000 0.000000 0.018916 0.000000 9 SI 1 Z 0.000000 0.000000 0.000000 0.000000 0.018916 10 SI 1 S 0.001472 -0.001813 0.000000 0.000000 0.000000 11 SI 1 X 0.000000 0.000000 -0.004514 0.000000 0.000000 12 SI 1 Y 0.000000 0.000000 0.000000 -0.004514 0.000000 13 SI 1 Z 0.000000 0.000000 0.000000 0.000000 -0.004514 6 7 8 9 10 -0.5389 -0.0989 -0.0989 -0.0989 0.2747 AG B3U B2U B1U AG 1 SI 1 S 0.065258 0.000000 0.000000 0.000000 -0.061652 2 SI 1 S -0.315702 0.000000 0.000000 0.000000 0.095196 3 SI 1 X 0.000000 -0.225545 0.000000 0.000000 0.000000 4 SI 1 Y 0.000000 0.000000 -0.225545 0.000000 0.000000 5 SI 1 Z 0.000000 0.000000 0.000000 -0.225545 0.000000 6 SI 1 S 0.735628 0.000000 0.000000 0.000000 -1.699706 7 SI 1 X 0.000000 0.673730 0.000000 0.000000 0.000000 8 SI 1 Y 0.000000 0.000000 0.673730 0.000000 0.000000 9 SI 1 Z 0.000000 0.000000 0.000000 0.673730 0.000000 10 SI 1 S 0.347891 0.000000 0.000000 0.000000 1.785493 11 SI 1 X 0.000000 0.444250 0.000000 0.000000 0.000000 12 SI 1 Y 0.000000 0.000000 0.444250 0.000000 0.000000 13 SI 1 Z 0.000000 0.000000 0.000000 0.444250 0.000000 11 12 13 0.3586 0.3586 0.3586 B3U B2U B1U 1 SI 1 S 0.000000 0.000000 0.000000 2 SI 1 S 0.000000 0.000000 0.000000 3 SI 1 X 0.257597 0.000000 0.000000 4 SI 1 Y 0.000000 0.257597 0.000000 5 SI 1 Z 0.000000 0.000000 0.257597 6 SI 1 S 0.000000 0.000000 0.000000 7 SI 1 X -1.219963 0.000000 0.000000 8 SI 1 Y 0.000000 -1.219963 0.000000 9 SI 1 Z 0.000000 0.000000 -1.219963 10 SI 1 S 0.000000 0.000000 0.000000 11 SI 1 X 1.268451 0.000000 0.000000 12 SI 1 Y 0.000000 1.268451 0.000000 13 SI 1 Z 0.000000 0.000000 1.268451 ... END OF ROHF-GVB SCF CALCULATION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50% ---------------------------------------------------------------- PROPERTY VALUES FOR THE GVB SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -400.5453932185 TWO ELECTRON ENERGY = 111.7168202440 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -288.8285729745 ELECTRON-ELECTRON POTENTIAL ENERGY = 111.7168202440 NUCLEUS-ELECTRON POTENTIAL ENERGY = -689.3677566146 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -577.6509363705 TOTAL KINETIC ENERGY = 288.8223633960 VIRIAL RATIO (V/T) = 2.0000214996 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000000 2.000000 2.000000 2.000000 2.000000 6 7 8 9 2.000000 0.666667 0.666667 0.666667 1 2.000000 0.666667 0.666667 0.666667 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 SI 1 S 1.99986 1.99943 2 SI 1 S 1.99963 1.99929 3 SI 1 X 1.99180 1.96162 4 SI 1 Y 1.99180 1.96162 5 SI 1 Z 1.99180 1.96162 6 SI 1 S 1.38150 1.20625 7 SI 1 X 0.41709 0.42183 8 SI 1 Y 0.41709 0.42183 9 SI 1 Z 0.41709 0.42183 10 SI 1 S 0.61901 0.79503 11 SI 1 X 0.25777 0.28322 12 SI 1 Y 0.25777 0.28322 13 SI 1 Z 0.25777 0.28322 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 14.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 SILICON 14.000000 0.000000 14.000000 0.000000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:57 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.29 + 0.18 = 0.48 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 3373 Jun 20 13:27 /mnt/disk2/nikita/scr/exam16.dat -rw-r--r-- 1 nikita 1166 Jun 20 13:27 /mnt/disk2/nikita/scr/exam16.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam16.F08 -rw-r--r-- 1 nikita 1734160 Jun 20 13:27 /mnt/disk2/nikita/scr/exam16.F10 -rw-r--r-- 1 nikita 6600 Jun 20 13:27 /mnt/disk2/nikita/scr/exam16.F15 -rw-r--r-- 1 nikita 3680 Jun 20 13:27 /mnt/disk2/nikita/scr/exam16.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:00 EDT 2013 0.255u 0.143s 0:03.48 11.2% 0+0k 0+0io 0pf+0w