----- GAMESS execution script 'rungms' ----- This job is running on host chemistrymac08.local under operating system Darwin at Thu May 2 16:36:12 CDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s2 312235312 151568380 160410932 49% / GAMESS temporary binary files will be written to ./ GAMESS supplementary output files will be written to ./ Copying input file ../../Users/gutow/gamessqd/CO2-DZV-hess_21.inp to your run's scratch directory... cp ../../Users/gutow/gamessqd/CO2-DZV-hess_21.inp .//../../Users/gutow/gamessqd/CO2-DZV-hess_21.F05 unset echo .//ddikick.x .//gamess.May12012R2.x ../../Users/gutow/gamessqd/CO2-DZV-hess_21 -ddi 1 1 localhost -scr ./ Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: .//gamess.May12012R2.x ../../Users/gutow/gamessqd/CO2-DZV-hess_21 ****************************************************** * GAMESS VERSION = 1 MAY 2012 (R2) * * 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 LINUX 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, 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 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 May 2 16:36:12 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.4.3 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=DZV $END INPUT CARD> $GUESS GUESS=MOREAD NORB=11 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $FORCE METHOD=ANALYTIC VIBANL=.TRUE. $END INPUT CARD> $DATA INPUT CARD>Title INPUT CARD>DNH 8 INPUT CARD> INPUT CARD>C 6.0 0.00000 0.00000 0.00000 INPUT CARD>O 8.0 0.00000 0.00000 -1.16506 INPUT CARD> $END INPUT CARD> $VEC INPUT CARD> 1 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 2 5.32999984E-04 0.00000000E+00 0.00000000E+00 1.32899999E-03-7.06911027E-01 INPUT CARD> 1 3 4.18000011E-04-2.46399990E-03 0.00000000E+00 0.00000000E+00 1.68600003E-03 INPUT CARD> 1 4 0.00000000E+00 0.00000000E+00-4.61999996E-04 7.06911027E-01-4.18000011E-04 INPUT CARD> 1 5 2.46399990E-03 0.00000000E+00 0.00000000E+00 1.68600003E-03 0.00000000E+00 INPUT CARD> 1 6 0.00000000E+00-4.61999996E-04 INPUT CARD> 2 1-2.80000004E-05-1.25000006E-04-7.29000021E-04 0.00000000E+00 0.00000000E+00 INPUT CARD> 2 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.06924975E-01 INPUT CARD> 2 3-3.19999992E-04 1.70699996E-03 0.00000000E+00 0.00000000E+00-1.51099998E-03 INPUT CARD> 2 4 0.00000000E+00 0.00000000E+00 1.88999998E-04 7.06924975E-01-3.19999992E-04 INPUT CARD> 2 5 1.70699996E-03 0.00000000E+00 0.00000000E+00 1.51099998E-03 0.00000000E+00 INPUT CARD> 2 6 0.00000000E+00-1.88999998E-04 INPUT CARD> 3 1 9.98898983E-01 4.32599988E-03-4.88999998E-04 0.00000000E+00 0.00000000E+00 INPUT CARD> 3 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.11999999E-04 INPUT CARD> 3 3 7.50000007E-04 1.65000005E-04 0.00000000E+00 0.00000000E+00-1.12599996E-03 INPUT CARD> 3 4 0.00000000E+00 0.00000000E+00 2.05999997E-04-5.11999999E-04 7.50000007E-04 INPUT CARD> 3 5 1.65000005E-04 0.00000000E+00 0.00000000E+00 1.12599996E-03 0.00000000E+00 INPUT CARD> 3 6 0.00000000E+00-2.05999997E-04 INPUT CARD> 4 1 1.58258006E-01-3.30002010E-01-1.47099998E-02 0.00000000E+00 0.00000000E+00 INPUT CARD> 4 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.43329993E-01 INPUT CARD> 4 3-3.10586005E-01-2.51877010E-01 0.00000000E+00 0.00000000E+00 1.44859001E-01 INPUT CARD> 4 4 0.00000000E+00 0.00000000E+00 2.15760004E-02 1.43329993E-01-3.10586005E-01 INPUT CARD> 4 5-2.51877010E-01 0.00000000E+00 0.00000000E+00-1.44859001E-01 0.00000000E+00 INPUT CARD> 4 6 0.00000000E+00-2.15760004E-02 INPUT CARD> 5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 5 2 4.00947005E-01 0.00000000E+00 0.00000000E+00-1.33440001E-02-1.55311003E-01 INPUT CARD> 5 3 3.42002004E-01 1.79013997E-01 0.00000000E+00 0.00000000E+00-1.31725997E-01 INPUT CARD> 5 4 0.00000000E+00 0.00000000E+00 3.71869989E-02 1.55311003E-01-3.42002004E-01 INPUT CARD> 5 5-1.79013997E-01 0.00000000E+00 0.00000000E+00-1.31725997E-01 0.00000000E+00 INPUT CARD> 5 6 0.00000000E+00 3.71869989E-02 INPUT CARD> 6 1 1.37180001E-01-3.88442993E-01-8.56570005E-02 0.00000000E+00 0.00000000E+00 INPUT CARD> 6 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.80620012E-02 INPUT CARD> 6 3 2.20941007E-01 3.03781003E-01 0.00000000E+00 0.00000000E+00 3.59616011E-01 INPUT CARD> 6 4 0.00000000E+00 0.00000000E+00 1.17140003E-01-9.80620012E-02 2.20941007E-01 INPUT CARD> 6 5 3.03781003E-01 0.00000000E+00 0.00000000E+00-3.59616011E-01 0.00000000E+00 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DZV IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Title THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 O 8.0 0.0000000000 0.0000000000 2.2016441593 O 8.0 0.0000000000 0.0000000000 -2.2016441593 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 O 3 O 1 C 0.0000000 1.1650600 * 1.1650600 * 2 O 1.1650600 * 0.0000000 2.3301200 * 3 O 1.1650600 * 2.3301200 * 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) C 1 S 1 4233.0000000 0.001219999687 1 S 2 634.9000000 0.009341997607 1 S 3 146.1000000 0.045451988358 1 S 4 42.5000000 0.154656960385 1 S 5 14.1900000 0.358865908077 1 S 6 5.1480000 0.438631887645 1 S 7 1.9670000 0.145917962623 2 S 8 5.1480000 -0.168366956056 2 S 9 0.4962000 1.060090723318 3 S 10 0.1533000 1.000000000000 4 P 11 18.1600000 0.018538999809 4 P 12 3.9860000 0.115435998814 4 P 13 1.1430000 0.386187996031 4 P 14 0.3594000 0.640113993421 5 P 15 0.1146000 1.000000000000 O 11 S 16 7817.0000000 0.001176000331 11 S 17 1176.0000000 0.008968002523 11 S 18 273.2000000 0.042868012059 11 S 19 81.1700000 0.143930040487 11 S 20 27.1800000 0.355630100037 11 S 21 9.5320000 0.461248129747 11 S 22 3.4140000 0.140206039439 12 S 23 9.5320000 -0.154153073905 12 S 24 0.9398000 1.056914506712 13 S 25 0.2846000 1.000000000000 14 P 26 35.1800000 0.019580000501 14 P 27 7.9040000 0.124200003180 14 P 28 2.3050000 0.394714010108 14 P 29 0.7171000 0.627376016066 15 P 30 0.2137000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 15 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 27 NUMBER OF ELECTRONS = 22 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 11 NUMBER OF OCCUPIED ORBITALS (BETA ) = 11 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 58.1383687559 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=RHF 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 =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= 525600.00 MINUTES, OR 365.0 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 27 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 DNH, NAXIS= 8, ORDER=32 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1G = 8 A1U = 0 B1G = 0 B1U = 0 A2G = 0 A2U = 7 B2G = 0 B2U = 0 E1G = 2 E1U = 4 E2U = 0 E2G = 0 E3G = 0 E3U = 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% --------------------------------- 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 = F NWORD = 0 CPHF =AO ******************** 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 14.29% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 11 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 MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 11 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 1=A2U 2=A1G 3=A1G 4=A1G 5=A2U 6=A1G 7=A2U 8=E1U 9=E1U 10=E1G 11=E1G 12=A1G 13=A1G 14=A1G 15=A1G 16=A2U 17=A2U 18=A2U 19=A2U 20=E1G 21=E1G 22=E1U 23=E1U 24=E1U 25=E1U 26=E1U 27=E1U ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 12.50% ---------------------- 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= 0.2 SECONDS, CPU UTILIZATION IS 12.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 58.1383687559 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-05 MEMORY REQUIRED FOR RHF ITERS= 50742 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 378 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -187.5530680210 -187.5530680210 0.000002436 0.000015660 11058 78 2 1 0 -187.5530680211 -0.0000000001 0.000000917 0.000001066 10488 381 ----------------- 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 RHF ENERGY IS -187.5530680211 AFTER 2 ITERATIONS 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)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 11 ( 9) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 12 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 22 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 25 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 26 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%) MO 27 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.6746 -20.6746 -11.5157 -1.5689 -1.5162 A2U A1G A1G A1G A2U 1 C 1 S 0.000000 -0.000028 0.998899 -0.158258 0.000000 2 C 1 S 0.000000 -0.000125 0.004326 0.330003 0.000000 3 C 1 S 0.000000 -0.000729 -0.000489 0.014710 0.000000 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 Z -0.000533 0.000000 0.000000 0.000000 0.400949 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z -0.001329 0.000000 0.000000 0.000000 -0.013344 10 O 2 S 0.706911 0.706925 -0.000512 -0.143330 -0.155311 11 O 2 S -0.000418 -0.000320 0.000750 0.310586 0.342002 12 O 2 S 0.002464 0.001707 0.000165 0.251876 0.179012 13 O 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 2 Z -0.001686 -0.001511 -0.001126 -0.144860 -0.131727 16 O 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 2 Z 0.000462 0.000189 0.000206 -0.021575 0.037188 19 O 3 S -0.706911 0.706925 -0.000512 -0.143330 0.155311 20 O 3 S 0.000418 -0.000320 0.000750 0.310586 -0.342002 21 O 3 S -0.002464 0.001707 0.000165 0.251876 -0.179012 22 O 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 3 Z -0.001686 0.001511 0.001126 0.144860 -0.131727 25 O 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 27 O 3 Z 0.000462 -0.000189 -0.000206 0.021575 0.037188 6 7 8 9 10 -0.7970 -0.7380 -0.7370 -0.7370 -0.5405 A1G A2U E1U E1U E1G 1 C 1 S -0.137179 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.388442 0.000000 0.000000 0.000000 0.000000 3 C 1 S 0.085656 0.000000 0.000000 0.000000 0.000000 4 C 1 X 0.000000 0.000000 0.455723 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 0.455723 0.000000 6 C 1 Z 0.000000 0.462963 0.000000 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.061134 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.061134 0.000000 9 C 1 Z 0.000000 -0.074205 0.000000 0.000000 0.000000 10 O 2 S 0.098062 0.074420 0.000000 0.000000 0.000000 11 O 2 S -0.220940 -0.168648 0.000000 0.000000 0.000000 12 O 2 S -0.303781 -0.303459 0.000000 0.000000 0.000000 13 O 2 X 0.000000 0.000000 0.408107 0.000000 0.000000 14 O 2 Y 0.000000 0.000000 0.000000 0.408107 0.530163 15 O 2 Z -0.359617 -0.423975 0.000000 0.000000 0.000000 16 O 2 X 0.000000 0.000000 0.140587 0.000000 0.000000 17 O 2 Y 0.000000 0.000000 0.000000 0.140587 0.285836 18 O 2 Z -0.117140 -0.077873 0.000000 0.000000 0.000000 19 O 3 S 0.098062 -0.074420 0.000000 0.000000 0.000000 20 O 3 S -0.220940 0.168648 0.000000 0.000000 0.000000 21 O 3 S -0.303781 0.303459 0.000000 0.000000 0.000000 22 O 3 X 0.000000 0.000000 0.408107 0.000000 0.000000 23 O 3 Y 0.000000 0.000000 0.000000 0.408107 -0.530163 24 O 3 Z 0.359617 -0.423975 0.000000 0.000000 0.000000 25 O 3 X 0.000000 0.000000 0.140587 0.000000 0.000000 26 O 3 Y 0.000000 0.000000 0.000000 0.140587 -0.285836 27 O 3 Z 0.117140 -0.077873 0.000000 0.000000 0.000000 11 12 13 14 15 -0.5405 0.1683 0.1683 0.2069 0.3736 E1G E1U E1U A1G A2U 1 C 1 S 0.000000 0.000000 0.000000 -0.073822 0.000000 2 C 1 S 0.000000 0.000000 0.000000 -0.056758 0.000000 3 C 1 S 0.000000 0.000000 0.000000 2.404408 0.000000 4 C 1 X 0.000000 0.641998 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.641998 0.000000 0.000000 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.060053 7 C 1 X 0.000000 0.801269 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.801269 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 2.160541 10 O 2 S 0.000000 0.000000 0.000000 0.079417 0.069660 11 O 2 S 0.000000 0.000000 0.000000 -0.138412 -0.040957 12 O 2 S 0.000000 0.000000 0.000000 -0.931803 -1.318931 13 O 2 X 0.530163 -0.385880 0.000000 0.000000 0.000000 14 O 2 Y 0.000000 0.000000 -0.385880 0.000000 0.000000 15 O 2 Z 0.000000 0.000000 0.000000 0.274050 -0.084985 16 O 2 X 0.285836 -0.456644 0.000000 0.000000 0.000000 17 O 2 Y 0.000000 0.000000 -0.456644 0.000000 0.000000 18 O 2 Z 0.000000 0.000000 0.000000 0.529581 0.130604 19 O 3 S 0.000000 0.000000 0.000000 0.079417 -0.069660 20 O 3 S 0.000000 0.000000 0.000000 -0.138412 0.040957 21 O 3 S 0.000000 0.000000 0.000000 -0.931803 1.318931 22 O 3 X -0.530163 -0.385880 0.000000 0.000000 0.000000 23 O 3 Y 0.000000 0.000000 -0.385880 0.000000 0.000000 24 O 3 Z 0.000000 0.000000 0.000000 -0.274050 -0.084985 25 O 3 X -0.285836 -0.456644 0.000000 0.000000 0.000000 26 O 3 Y 0.000000 0.000000 -0.456644 0.000000 0.000000 27 O 3 Z 0.000000 0.000000 0.000000 -0.529581 0.130604 16 17 18 19 20 0.3839 0.3839 0.7820 0.7922 0.8095 E1U E1U A2U A1G A1G 1 C 1 S 0.000000 0.000000 0.000000 0.116137 -0.109115 2 C 1 S 0.000000 0.000000 0.000000 -0.180646 1.834239 3 C 1 S 0.000000 0.000000 0.000000 1.487938 -0.665690 4 C 1 X -0.905845 0.000000 0.000000 0.000000 0.000000 5 C 1 Y 0.000000 -0.905845 0.000000 0.000000 0.000000 6 C 1 Z 0.000000 0.000000 1.004003 0.000000 0.000000 7 C 1 X 1.273276 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 1.273276 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 -0.494922 0.000000 0.000000 10 O 2 S 0.000000 0.000000 0.039451 0.015144 0.047936 11 O 2 S 0.000000 0.000000 -0.035235 0.064971 -0.149434 12 O 2 S 0.000000 0.000000 -0.411071 -0.559361 -0.093673 13 O 2 X 0.021820 0.000000 0.000000 0.000000 0.000000 14 O 2 Y 0.000000 0.021820 0.000000 0.000000 0.000000 15 O 2 Z 0.000000 0.000000 -0.154481 -0.676681 0.145633 16 O 2 X -0.140099 0.000000 0.000000 0.000000 0.000000 17 O 2 Y 0.000000 -0.140099 0.000000 0.000000 0.000000 18 O 2 Z 0.000000 0.000000 1.236464 0.991975 0.608940 19 O 3 S 0.000000 0.000000 -0.039451 0.015144 0.047936 20 O 3 S 0.000000 0.000000 0.035235 0.064971 -0.149434 21 O 3 S 0.000000 0.000000 0.411071 -0.559361 -0.093673 22 O 3 X 0.021820 0.000000 0.000000 0.000000 0.000000 23 O 3 Y 0.000000 0.021820 0.000000 0.000000 0.000000 24 O 3 Z 0.000000 0.000000 -0.154481 0.676681 -0.145633 25 O 3 X -0.140099 0.000000 0.000000 0.000000 0.000000 26 O 3 Y 0.000000 -0.140099 0.000000 0.000000 0.000000 27 O 3 Z 0.000000 0.000000 1.236464 -0.991975 -0.608940 21 22 23 24 25 0.8824 0.8824 1.0496 1.0496 1.3260 E1G E1G E1U E1U A2U 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 1 X 0.000000 0.000000 -0.056865 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 0.000000 -0.056865 0.000000 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.260677 7 C 1 X 0.000000 0.000000 -1.168449 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 -1.168449 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.156992 10 O 2 S 0.000000 0.000000 0.000000 0.000000 0.061127 11 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.328040 12 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.391593 13 O 2 X 0.000000 -0.636849 -0.643345 0.000000 0.000000 14 O 2 Y -0.636849 0.000000 0.000000 -0.643345 0.000000 15 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.766008 16 O 2 X 0.000000 0.838814 1.285851 0.000000 0.000000 17 O 2 Y 0.838814 0.000000 0.000000 1.285851 0.000000 18 O 2 Z 0.000000 0.000000 0.000000 0.000000 -0.248229 19 O 3 S 0.000000 0.000000 0.000000 0.000000 -0.061127 20 O 3 S 0.000000 0.000000 0.000000 0.000000 0.328040 21 O 3 S 0.000000 0.000000 0.000000 0.000000 0.391593 22 O 3 X 0.000000 0.636849 -0.643345 0.000000 0.000000 23 O 3 Y 0.636849 0.000000 0.000000 -0.643345 0.000000 24 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.766008 25 O 3 X 0.000000 -0.838814 1.285851 0.000000 0.000000 26 O 3 Y -0.838814 0.000000 0.000000 1.285851 0.000000 27 O 3 Z 0.000000 0.000000 0.000000 0.000000 -0.248229 26 27 1.9598 1.9812 A2U A1G 1 C 1 S 0.000000 -0.049527 2 C 1 S 0.000000 -0.612932 3 C 1 S 0.000000 -2.627371 4 C 1 X 0.000000 0.000000 5 C 1 Y 0.000000 0.000000 6 C 1 Z -0.595010 0.000000 7 C 1 X 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 9 C 1 Z -1.758590 0.000000 10 O 2 S 0.058548 0.059785 11 O 2 S -1.432731 -1.470083 12 O 2 S 2.857186 2.714110 13 O 2 X 0.000000 0.000000 14 O 2 Y 0.000000 0.000000 15 O 2 Z -0.178471 -0.019999 16 O 2 X 0.000000 0.000000 17 O 2 Y 0.000000 0.000000 18 O 2 Z -0.273003 -0.942087 19 O 3 S -0.058548 0.059785 20 O 3 S 1.432731 -1.470083 21 O 3 S -2.857186 2.714110 22 O 3 X 0.000000 0.000000 23 O 3 Y 0.000000 0.000000 24 O 3 Z -0.178471 0.019999 25 O 3 X 0.000000 0.000000 26 O 3 Y 0.000000 0.000000 27 O 3 Z -0.273003 0.942087 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 23.53% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -371.3031403380 TWO ELECTRON ENERGY = 125.6117035611 NUCLEAR REPULSION ENERGY = 58.1383687559 ------------------ TOTAL ENERGY = -187.5530680211 ELECTRON-ELECTRON POTENTIAL ENERGY = 125.6117035611 NUCLEUS-ELECTRON POTENTIAL ENERGY = -558.8601820031 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 58.1383687559 ------------------ TOTAL POTENTIAL ENERGY = -375.1101096861 TOTAL KINETIC ENERGY = 187.5570416650 VIRIAL RATIO (V/T) = 1.9999788137 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -120.0797199013 BARE H ENERGY= -371.3031403380 ELECTRONIC ENERGY = -245.6914301197 KINETIC ENERGY= 187.5570416650 N-N REPULSION= 58.1383687559 TOTAL ENERGY= -187.5530613638 SIGMA PART(1+2)= -201.2577087013 (K,V1,2)= 170.6326512517 -458.1780499034 86.2876899504 PI PART(1+2)= -44.4337214184 (K,V1,2)= 16.9243904133 -100.6821320996 39.3240202679 SIGMA SKELETON, ERROR= -143.1193399454 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 2.000000 2.000000 1 -0.000419 -0.000131 1.999802 0.508503 0.665083 2 1.000210 1.000065 0.000099 0.745748 0.667459 3 1.000210 1.000065 0.000099 0.745748 0.667459 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.364313 0.358027 0.743236 0.743236 0.000000 2 0.817843 0.820987 0.628382 0.628382 1.000000 3 0.817843 0.820987 0.628382 0.628382 1.000000 11 2.000000 1 0.000000 2 1.000000 3 1.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99972 1.98704 2 C 1 S 0.82429 0.59791 3 C 1 S 0.04847 0.26459 4 C 1 X 0.66625 0.57485 5 C 1 Y 0.66625 0.57485 6 C 1 Z 0.98880 0.86820 7 C 1 X 0.07698 0.16939 8 C 1 Y 0.07698 0.16939 9 C 1 Z 0.03389 0.27609 10 O 2 S 2.00003 1.99426 11 O 2 S 0.96643 0.89598 12 O 2 S 0.84369 0.71690 13 O 2 X 1.17307 1.10680 14 O 2 Y 1.17307 1.10680 15 O 2 Z 1.03728 0.99512 16 O 2 X 0.45531 0.52108 17 O 2 Y 0.45531 0.52108 18 O 2 Z 0.20498 0.40082 19 O 3 S 2.00003 1.99426 20 O 3 S 0.96643 0.89598 21 O 3 S 0.84369 0.71690 22 O 3 X 1.17307 1.10680 23 O 3 Y 1.17307 1.10680 24 O 3 Z 1.03728 0.99512 25 O 3 X 0.45531 0.52108 26 O 3 Y 0.45531 0.52108 27 O 3 Z 0.20498 0.40082 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 4.2693475 2 0.5561512 7.7759127 3 0.5561512 -0.0228888 7.7759127 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.381650 0.618350 5.482313 0.517687 2 O 8.309175 -0.309175 8.258843 -0.258843 3 O 8.309175 -0.309175 8.258843 -0.258843 ------------------------------- 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 1.165 1.954 1 3 1.165 1.954 2 3 2.330 0.290 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.907 3.907 0.000 2 O 2.244 2.244 0.000 3 O 2.244 2.244 0.000 --------------------- 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 = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 21.05% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 23.81% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 14079 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 82/ 13 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 3425 STEP CPU TIME = 0.77 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 65.41% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 65.41% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 176 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 6 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 4365 WORDS, -TA- WILL USE 11169 WORDS, -FCK- WILL USE 86818 WORDS, -WXY- AND -YA- WILL USE 57968 WORDS, THERE ARE 1000000 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.040 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 MAXIMUM RESPONSES NONZERO BLOCKS ITER RESPONSE ERROR IMPROVED AO INTEGRALS SKIPPED 1 4.07397E-01 6 21336 159 2 2.04311E-01 6 21323 174 3 4.86281E-02 6 21310 187 4 1.60011E-02 6 21231 250 5 5.61244E-03 6 21142 325 6 1.16373E-03 6 21014 401 7 1.92648E-04 2 20855 485 8 2.58386E-05 1 20561 621 THE CPHF HAS CONVERGED AFTER 8 ITERATIONS. IT REQUIRED 39 FOCK-LIKE BUILDS TO FIND THE 6 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.320 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.36 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 71.51% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000000000 0.000000000 0.000000000 2 O 0.000000000 0.000000000 -0.000022957 3 O 0.000000000 0.000000000 0.000022957 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C O X Y Z X Y Z 1 C X 0.169813 0.000000 0.000000-0.084907 0.000000 0.000000 Y 0.000000 0.169813 0.000000 0.000000-0.084907 0.000000 Z 0.000000 0.000000 1.876828 0.000000 0.000000-0.938416 2 O X-0.084907 0.000000 0.000000 0.042448 0.000000 0.000000 Y 0.000000-0.084907 0.000000 0.000000 0.042448 0.000000 Z 0.000000 0.000000-0.938416 0.000000 0.000000 1.062875 3 O X-0.084907 0.000000 0.000000 0.042460 0.000000 0.000000 Y 0.000000-0.084907 0.000000 0.000000 0.042460 0.000000 Z 0.000000 0.000000-0.938416 0.000000 0.000000-0.124457 3 O X Y Z 3 O X 0.042448 0.000000 0.000000 Y 0.000000 0.042448 0.000000 Z 0.000000 0.000000 1.062875 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX 3.890705596 0.000000000 0.000000000 D/DY 0.000000000 3.890705596 0.000000000 D/DZ 0.000000000 0.000000000 15.262715128 O D/DX -1.945374858 0.000000000 0.000000000 D/DY 0.000000000 -1.945374858 0.000000000 D/DZ 0.000000000 0.000000000 -7.631284418 O D/DX -1.945374858 0.000000000 0.000000000 D/DY 0.000000000 -1.945374858 0.000000000 D/DZ 0.000000000 0.000000000 -7.631284418 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 O 15.99491 3 O 15.99491 MODES 1 TO 5 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... WATCH OUT!! THE COUNTING OF DEGENERATE MODES COUNTS INDIVIDUAL MODES, E.G. 2*E MEANS ONE (1) SET OF DEGENERATE E MODES --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 1*A1G 0*A1U 0*B1G 0*B1U 0*A2G 2*A2U 0*B2G 0*B2U 2*E1G 4*E1U 0*E2U 0*E2G 0*E3G 0*E3U EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 1*A1G 0*A1U 0*B1G 0*B1U 0*A2G 1*A2U 0*B2G 0*B2U 0*E1G 2*E1U 0*E2U 0*E2G 0*E3G 0*E3U FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 4.54 4.54 0.00 0.00 0.01 SYMMETRY: E1G E1G E1U E1U A2U REDUCED MASS: 15.99491 15.99491 14.66325 14.66325 14.66327 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X 0.00000000 0.00000000 0.14446852 -0.04314775 0.00000010 Y 0.00000000 0.00000000 0.04314775 0.14446852 -0.00000017 Z 0.00000000 0.00000000 -0.00000005 0.00000019 0.15077335 2 O X 0.17556716 -0.02088339 0.14446699 -0.04314729 0.00000010 Y 0.02088339 0.17556716 0.04314729 0.14446699 -0.00000017 Z 0.00000000 0.00000000 -0.00000005 0.00000019 0.15077303 3 O X -0.17556716 0.02088339 0.14446699 -0.04314729 0.00000010 Y -0.02088339 -0.17556716 0.04314729 0.14446699 -0.00000017 Z 0.00000000 0.00000000 -0.00000005 0.00000019 0.15077303 TRANS. SAYVETZ X 0.00000000 0.00000000 6.35509534 -1.89804720 0.00000457 Y 0.00000000 0.00000000 1.89804720 6.35509534 -0.00000746 Z 0.00000000 0.00000000 -0.00000225 0.00000845 6.63248219 TOTAL 0.00000000 0.00000000 6.63248219 6.63248219 6.63248219 ROT. SAYVETZ X -1.47082144-12.36523043 0.00000000 0.00000000 0.00000000 Y 12.36523043 -1.47082144 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 12.45239894 12.45239894 0.00000000 0.00000000 0.00000000 6 7 8 9 FREQUENCY: 717.08 717.08 1400.55 2383.95 SYMMETRY: E1U E1U A1G A2U REDUCED MASS: 12.87738 12.87738 15.99491 12.87737 IR INTENSITY: 1.73468 1.73468 0.00000 26.69442 1 C X -0.14890752 0.19602806 0.00000000 0.00000000 Y 0.19602806 0.14890752 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.24617216 2 O X 0.05585868 -0.07353469 0.00000000 0.00000000 Y -0.07353469 -0.05585868 0.00000000 0.00000000 Z 0.00000000 0.00000000 -0.17680482 -0.09234413 3 O X 0.05585868 -0.07353469 0.00000000 0.00000000 Y -0.07353469 -0.05585868 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.17680482 -0.09234413 TRANS. SAYVETZ X 0.00001891 -0.00002490 0.00000000 0.00000000 Y -0.00002490 -0.00001891 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -0.00000626 TOTAL 0.00003126 0.00003126 0.00000000 0.00000626 ROT. SAYVETZ X 0.00000000 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 0.00000000 0.00000000 0.00000000 0.00000000 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 4.536 E1G 15.994910 0.000000 2 4.536 E1G 15.994910 0.000000 3 0.002 E1U 14.663255 0.000000 4 0.002 E1U 14.663255 0.000000 5 0.014 A2U 14.663270 0.000000 6 717.084 E1U 12.877382 1.734677 7 717.084 E1U 12.877382 1.734677 8 1400.553 A1G 15.994910 0.000000 9 2383.946 A2U 12.877370 26.694419 ------------------------------- 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) 0.00000 155.06224 155.06224 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 0.00000 11.62816 11.62816 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.011889 HARTREE/MOLECULE 2609.333290 CM**-1/MOLECULE 7.460466 KCAL/MOL 31.214589 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 1.14679E+07 16.255058 ROT. 5.33765E+02 6.279956 VIB. 1.06717E+00 0.065011 TOT. 6.53231E+09 22.600026 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 -40.295 12.472 20.786 155.937 ROT. 2.479 2.479 -15.568 8.314 8.314 60.529 VIB. 31.791 31.791 31.053 7.121 7.121 2.473 TOTAL 37.988 40.467 -24.810 27.907 36.221 218.939 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 576.226 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 -9.631 2.981 4.968 37.270 ROT. 0.592 0.592 -3.721 1.987 1.987 14.467 VIB. 7.598 7.598 7.422 1.702 1.702 0.591 TOTAL 9.079 9.672 -5.930 6.670 8.657 52.328 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 137.721 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 71.51% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu May 2 16:36:14 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.202 + 0.37 = 1.240 1: 0.00 + 0.01 = 0.02 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node chemistrymac08.local were: -rw-r--r-- 1 gutow UWOAD\Domain Users 5254 May 2 16:36 .//../../Users/gutow/gamessqd/CO2-DZV-hess_21.F05 -rw-r--r-- 1 gutow UWOAD\Domain Users 1341520 May 2 16:36 .//../../Users/gutow/gamessqd/CO2-DZV-hess_21.F10 -rw-r--r-- 1 gutow UWOAD\Domain Users 27288 May 2 16:36 .//../../Users/gutow/gamessqd/CO2-DZV-hess_21.F18 -rw-r--r-- 1 gutow UWOAD\Domain Users 16792 May 2 16:36 .//../../Users/gutow/gamessqd/CO2-DZV-hess_21.dat -rw-r--r-- 1 gutow UWOAD\Domain Users 5254 May 2 16:36 .//../../Users/gutow/gamessqd/CO2-DZV-hess_21.inp -rw-r--r-- 1 gutow UWOAD\Domain Users 52317 May 2 16:36 .//../../Users/gutow/gamessqd/CO2-DZV-hess_21.log ls: No match. ls: No match. ls: No match. Thu May 2 16:36:17 CDT 2013 1.268u 0.078s 0:04.86 27.3% 0+0k 21+2io 116pf+0w