----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:00 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 192662300 480336500 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 exam17.inp to your run's scratch directory... cp tests/standard/exam17.inp /mnt/disk2/nikita/scr/exam17.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam17 -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 exam17 ****************************************************** * 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 13:28:00 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 17. INPUT CARD>! Analytic hessian for an open shell SCF function. INPUT CARD>! Methylene's 1-B-1 excited state. INPUT CARD>! FINAL energy= -38.3334724789 after 8 iterations. INPUT CARD>! The FREQuencies are 1224.19, 3563.44, 3896.23 INPUT CARD>! The INTENSities are 0.13317, 0.21652, 0.14589 INPUT CARD>! The mean POLARIZABILITY is 0.53018 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=GVB MULT=1 RUNTYP=HESSIAN UNITS=BOHR $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $CPHF POLAR=.TRUE. $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $SCF NCO=3 NSETO=2 NO(1)=1,1 NPAIR=0 $END INPUT CARD> $ZMAT IZMAT(1)=1,1,2, 1,1,3, 2,2,1,3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>METHYLENE...1-B-1 STATE...ROHF...STO-3G BASIS INPUT CARD>CNV 2 INPUT CARD> INPUT CARD>CARBON 6.0 0.0 0.0 0.0041647278 INPUT CARD>HYDROGEN 1.0 0.0 1.8913952563 0.7563907037 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 --------- METHYLENE...1-B-1 STATE...ROHF...STO-3G BASIS THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 0.0041647278 HYDROGEN 1.0 0.0000000000 -1.8913952563 0.7563907037 HYDROGEN 1.0 0.0000000000 1.8913952563 0.7563907037 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 HYDR 3 HYDR 1 CARB 0.0000000 1.0771351 * 1.0771351 * 2 HYDR 1.0771351 * 0.0000000 2.0017667 * 3 HYDR 1.0771351 * 2.0017667 * 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) CARBON 1 S 1 71.6168373 0.154328967295 1 S 2 13.0450963 0.535328142282 1 S 3 3.5305122 0.444634542185 2 L 4 2.9412494 -0.099967229187 0.155916274999 2 L 5 0.6834831 0.399512826089 0.607683718598 2 L 6 0.2222899 0.700115468880 0.391957393099 HYDROGEN 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 = 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 6.1597411978 $CONTRL OPTIONS --------------- SCFTYP=GVB RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =BOHR 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 = 0 NSETO = 2 NO = 1 1 OPEN SHELL ORBITALS SET 1 HAS ORBS 4 SET 2 HAS ORBS 5 ---------------------------- ROHF-GVB COUPLING PARAMETERS ---------------------------- F VECTOR (OCCUPANCIES) 1 1.0000000000 2 0.5000000000 3 0.5000000000 ALPHA COUPLING COEFFICEINTS 1 2 3 1 2.0000000 2 1.0000000 0.0000000 3 1.0000000 0.5000000 0.0000000 BETA COUPLING COEFFICIENTS 1 2 3 1 -1.0000000 2 -0.5000000 0.0000000 3 -0.5000000 0.5000000 0.0000000 ------------------------------- 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 CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 4 A2 = 0 B1 = 1 B2 = 2 ..... 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% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = T NWORD = 0 CPHF =MO ******************** 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= 0.0 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=B2 4=A1 5=B1 6=B2 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 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= 6.1597411978 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F ITER EX TOTAL ENERGY E CHANGE SQCDF DIIS ERROR 0 0 -38.298939963 -38.298939963 0.131784454 0.000000000 1 1 -38.332044339 -0.033104376 0.026019716 0.000000000 2 2 -38.333325020 -0.001280681 0.009480203 0.000000000 3 3 -38.333455694 -0.000130674 0.003266937 0.000000000 4 0 -38.333472456 -0.000016762 0.000081601 0.000000000 5 1 -38.333472477 -0.000000022 0.000024525 0.000000000 6 2 -38.333472479 -0.000000001 0.000005939 0.000000000 7 3 -38.333472479 0.000000000 0.000001625 0.000000000 8 4 -38.333472479 0.000000000 0.000000455 0.000000000 ----------------- DENSITY CONVERGED ----------------- FINAL GVB ENERGY IS -38.3334724789 AFTER 8 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 1.4155944E-08 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.9388 -0.7886 -0.5443 -0.1484 -0.1280 A1 A1 B2 A1 B1 1 C 1 S 0.992818 -0.223081 0.000000 0.090672 0.000000 2 C 1 S 0.031357 0.671500 0.000000 -0.421865 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.521830 0.000000 0.000000 5 C 1 Z 0.002527 0.086501 0.000000 0.896731 0.000000 6 H 2 S -0.007056 0.285863 -0.433484 0.164023 0.000000 7 H 3 S -0.007056 0.285863 0.433484 0.164023 0.000000 6 7 0.6200 0.8765 A1 B2 1 C 1 S -0.191321 0.000000 2 C 1 S 1.178613 0.000000 3 C 1 X 0.000000 0.000000 4 C 1 Y 0.000000 1.225018 5 C 1 Z 0.545919 0.000000 6 H 2 S -0.890820 0.904530 7 H 3 S -0.890820 -0.904530 ... 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 25.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE GVB SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -63.8902712013 TWO ELECTRON ENERGY = 19.3970575246 NUCLEAR REPULSION ENERGY = 6.1597411978 ------------------ TOTAL ENERGY = -38.3334724789 ELECTRON-ELECTRON POTENTIAL ENERGY = 19.3970575246 NUCLEUS-ELECTRON POTENTIAL ENERGY = -102.5210706856 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1597411978 ------------------ TOTAL POTENTIAL ENERGY = -76.9642719632 TOTAL KINETIC ENERGY = 38.6307994843 VIRIAL RATIO (V/T) = 1.9923033691 --------------------------------------- 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 2.002029 1.250888 0.941163 0.955557 1.000000 2 -0.001014 0.374556 0.529418 0.022221 0.000000 3 -0.001014 0.374556 0.529418 0.022221 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99442 1.98845 2 C 1 S 1.32645 1.23041 3 C 1 X 1.00000 1.00000 4 C 1 Y 0.94116 0.97965 5 C 1 Z 0.88761 0.89351 6 H 2 S 0.92518 0.95399 7 H 3 S 0.92518 0.95399 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3877130 2 0.3809623 0.5662550 3 0.3809623 -0.0220363 0.5662550 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.149638 -0.149638 6.092018 -0.092018 2 HYDROGEN 0.925181 0.074819 0.953991 0.046009 3 HYDROGEN 0.925181 0.074819 0.953991 0.046009 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.112346 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.590871 0.590871 ...... 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% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 5 TOTAL NUMBER OF MOLECULAR ORBITALS = 7 TOTAL NUMBER OF ATOMIC ORBITALS = 7 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 61241 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 138 ... END OF INTEGRAL TRANSFORMATION ... 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% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... 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% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 9505 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 27 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% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% ----------------------------------------- COUPLED-PERTURBED OPEN SHELL HARTREE-FOCK ----------------------------------------- THE CPHF HAS 17 INDEPENDENT ORBITAL ROTATIONS. THE CPHF CODE HAS 1000000 WORDS OF MEMORY AVAILABLE. CHOOSING IN MEMORY CPHF ALGORITHM DS/DA TRANSFORM STEP WILL REQUIRE 761 WORDS OF MEMORY. CPHF EQUATIONS STEP WILL REQUIRE 31921 WORDS OF MEMORY. TRANSFORMING DS/DA TO MO BASIS TOOK 0.0 SECONDS SETTING UP THE CPHF EQUATIONS TOOK 0.0 SECONDS SOLVING FOR THE CPHF RESPONSES TOOK 0.0 SECONDS ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CARBON 0.000000000 0.000000000 -0.000000740 2 HYDROGEN 0.000000000 0.000004130 0.000000370 3 HYDROGEN 0.000000000 -0.000004130 0.000000370 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 CARBON HYDROGEN X Y Z X Y Z 1 CARBON X 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 Y 0.000000 0.873184 0.000000 0.000000-0.436592 0.173637 Z 0.000000 0.000000 0.183447 0.000000 0.127034-0.091724 2 HYDROGEN X 0.000000 0.000000 0.000000-0.000001 0.000000 0.000000 Y 0.000000-0.436592 0.127034 0.000000 0.435460-0.150335 Z 0.000000 0.173637-0.091724 0.000000-0.150335 0.080389 3 HYDROGEN X 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 Y 0.000000-0.436592-0.127034 0.000000 0.001132-0.023301 Z 0.000000-0.173637-0.091724 0.000000 0.023301 0.011334 3 HYDROGEN X Y Z 3 HYDROGEN X-0.000001 0.000000 0.000000 Y 0.000000 0.435460 0.150335 Z 0.000000 0.150335 0.080389 ------------------------------------------ ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3) ------------------------------------------ X Y Z X 0.26570 Y 0.00000 0.96955 Z 0.00000 0.00000 0.35528 MEAN ALPHA POLARIZABILITY = 0.53018 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z CARBON D/DX -1.484374308 0.000000000 0.000000000 D/DY 0.000000000 -0.647940574 0.000000000 D/DZ 0.000000000 0.000000000 -0.659573151 HYDROGEN D/DX 0.742187154 0.000000000 0.000000000 D/DY 0.000000000 0.323970287 -0.221785300 D/DZ 0.000000000 0.166328656 0.329786575 HYDROGEN D/DX 0.742187154 0.000000000 0.000000000 D/DY 0.000000000 0.323970287 0.221785300 D/DZ 0.000000000 -0.166328656 0.329786575 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 CARBON 12.00000 2 HYDROGEN 1.00782 3 HYDROGEN 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 3*A1 1*A2 2*B1 3*B2 EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 2*A1 0*A2 0*B1 1*B2 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 7.58 6.99 0.00 0.00 0.00 SYMMETRY: A2 B2 B2 A1 B1 REDUCED MASS: 1.00783 1.02391 4.67188 4.67188 4.67188 IR INTENSITY: 0.00000 0.15228 0.00000 0.00000 0.00000 1 CARBON X 0.00000000 0.00000000 -0.00000936 0.00001722 0.26711197 Y 0.00000000 -0.03780761 0.26711199 -0.00000299 0.00000936 Z 0.00000000 0.00000000 0.00000299 0.26711199 -0.00001722 2 HYDROGEN X -0.70435636 0.00000000 -0.00000936 0.00001722 0.26711208 Y 0.00000000 0.22508438 0.26711199 -0.00000299 0.00000936 Z 0.00000000 0.66101815 0.00000299 0.26711199 -0.00001722 3 HYDROGEN X 0.70435636 0.00000000 -0.00000936 0.00001722 0.26711208 Y 0.00000000 0.22508438 0.26711199 -0.00000299 0.00000936 Z 0.00000000 -0.66101815 0.00000299 0.26711199 -0.00001722 TRANS. SAYVETZ X 0.00000000 0.00000000 -0.00013117 0.00024134 3.74374811 Y 0.00000000 -0.00000001 3.74374812 -0.00004186 0.00013118 Z 0.00000000 0.00000000 0.00004187 3.74374811 -0.00024134 TOTAL 0.00000000 0.00000001 3.74374812 3.74374812 3.74374812 ROT. SAYVETZ X 0.00000000 -2.86133796 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000014 Z -2.68528173 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 2.68528173 2.86133796 0.00000000 0.00000000 0.00000014 6 7 8 9 FREQUENCY: 3.89 1224.19 3563.44 3896.23 SYMMETRY: B1 A1 A1 B2 REDUCED MASS: 1.16074 1.14049 1.02360 1.14010 IR INTENSITY: 1.27674 0.13317 0.21652 0.14589 1 CARBON X -0.10947387 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 -0.10273804 Z 0.00000000 -0.10287087 -0.03744469 0.00000000 2 HYDROGEN X 0.65174306 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.24091971 -0.66187277 0.61164212 Z 0.00000000 0.61243291 0.22292375 -0.24325476 3 HYDROGEN X 0.65174306 0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.24091971 0.66187277 0.61164212 Z 0.00000000 0.61243291 0.22292375 0.24325476 TRANS. SAYVETZ X -0.00000052 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000052 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000440 Y 0.98818871 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.98818871 0.00000000 0.00000000 0.00000440 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 7.580 A2 1.007825 0.000000 2 6.986 B2 1.023913 0.152280 3 0.001 B2 4.671883 0.000000 4 0.001 A1 4.671883 0.000000 5 0.002 B1 4.671881 0.000000 6 3.893 B1 1.160736 1.276744 7 1224.191 A1 1.140491 0.133174 8 3563.439 A1 1.023601 0.216522 9 3896.231 B2 1.140104 0.145890 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 0.97652 7.21074 8.18725 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 1846.44852 250.05599 220.23111 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.019783 HARTREE/MOLECULE 4341.931186 CM**-1/MOLECULE 12.414217 KCAL/MOL 51.941083 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.06240E+06 14.539383 ROT. 4.29744E+01 3.760606 VIB. 1.00273E+00 0.002722 TOT. 8.88723E+07 18.302711 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.042 12.472 20.786 141.672 ROT. 3.718 3.718 -9.322 12.472 12.472 43.739 VIB. 51.981 51.981 51.934 0.793 0.793 0.157 TOTAL 59.418 61.897 6.570 25.737 34.051 185.568 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 39.925 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.614 2.981 4.968 33.861 ROT. 0.889 0.889 -2.228 2.981 2.981 10.454 VIB. 12.424 12.424 12.413 0.190 0.190 0.037 TOTAL 14.201 14.794 1.570 6.151 8.138 44.352 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 9.542 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:01 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.38 + 0.15 = 0.54 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 5695 Jun 20 13:28 /mnt/disk2/nikita/scr/exam17.dat -rw-r--r-- 1 nikita 740 Jun 20 13:28 /mnt/disk2/nikita/scr/exam17.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:28 /mnt/disk2/nikita/scr/exam17.F08 -rw-r--r-- 1 nikita 180248 Jun 20 13:28 /mnt/disk2/nikita/scr/exam17.F09 -rw-r--r-- 1 nikita 2159520 Jun 20 13:28 /mnt/disk2/nikita/scr/exam17.F10 -rw-r--r-- 1 nikita 3600 Jun 20 13:28 /mnt/disk2/nikita/scr/exam17.F18 -rw-r--r-- 1 nikita 1856 Jun 20 13:28 /mnt/disk2/nikita/scr/exam17.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:04 EDT 2013 0.249u 0.141s 0:03.53 10.7% 0+0k 0+0io 0pf+0w