----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Tue Mar 2 09:46:52 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 17348836 60414796 22% / cp eB_AM1_AM1_AM1__Hessian_6-31G.inp /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_6-31G.efp setenv IRCDATA /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_6-31G.irc setenv INPUT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F05 setenv PUNCH /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_6-31G.dat setenv AOINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F08 setenv MOINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F09 setenv DICTNRY /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F10 setenv DRTFILE /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F11 setenv CIVECTR /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F12 setenv CASINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F13 setenv CIINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F14 setenv WORK15 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F15 setenv WORK16 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F16 setenv CSFSAVE /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F17 setenv FOCKDER /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F18 setenv WORK19 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F19 setenv DASORT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F20 setenv DFTINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F21 setenv DFTGRID /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F22 setenv JKFILE /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F23 setenv ORDINT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F24 setenv EFPIND /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F25 setenv PCMDATA /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F26 setenv PCMINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F27 setenv SVPWRK1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F26 setenv SVPWRK2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F27 setenv MLTPL /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F28 setenv MLTPLT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F29 setenv DAFL30 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F30 setenv SOINTX /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F31 setenv SOINTY /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F32 setenv SOINTZ /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F33 setenv SORESC /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F34 setenv SIMEN /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_6-31G.simen setenv SIMCOR /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_6-31G.simcor setenv GCILIST /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F37 setenv HESSIAN /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F38 setenv SOCCDAT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F40 setenv AABB41 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F41 setenv BBAA42 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F42 setenv BBBB43 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F43 setenv MCQD50 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F50 setenv MCQD51 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F51 setenv MCQD52 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F52 setenv MCQD53 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F53 setenv MCQD54 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F54 setenv MCQD55 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F55 setenv MCQD56 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F56 setenv MCQD57 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F57 setenv MCQD58 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F58 setenv MCQD59 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F59 setenv MCQD60 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F60 setenv MCQD61 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F61 setenv MCQD62 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F62 setenv MCQD63 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F63 setenv MCQD64 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F64 setenv NMRINT1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F61 setenv NMRINT2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F62 setenv NMRINT3 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F63 setenv NMRINT4 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F64 setenv NMRINT5 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F65 setenv NMRINT6 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F66 setenv DCPHFH2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F67 setenv DCPHF21 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F68 setenv ELNUINT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F67 setenv NUNUINT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F68 setenv GVVPT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F69 setenv NUMOIN /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F69 setenv NUMOCAS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F70 setenv NUELMO /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F71 setenv NUELCAS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F72 setenv GMCREF /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F70 setenv GMCO2R /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F71 setenv GMCROC /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F72 setenv GMCOOC /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F73 setenv GMCCC0 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F74 setenv GMCHMA /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F75 setenv GMCEI1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F76 setenv GMCEI2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F77 setenv GMCEOB /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F78 setenv GMCEDT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F79 setenv GMCERF /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F80 setenv GMCHCR /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F81 setenv GMCGJK /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F82 setenv GMCGAI /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F83 setenv GMCGEO /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F84 setenv GMCTE1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F85 setenv GMCTE2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F86 setenv GMCHEF /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F87 setenv GMCMOL /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F88 setenv GMCMOS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F89 setenv GMCWGT /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F90 setenv GMCRM2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F91 setenv GMCRM1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F92 setenv GMCR00 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F93 setenv GMCRP1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F94 setenv GMCRP2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F95 setenv GMCVEF /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F96 setenv GMCDIN /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F97 setenv GMC2SZ /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F98 setenv GMCCCS /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x eB_AM1_AM1_AM1__Hessian_6-31G -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x eB_AM1_AM1_AM1__Hessian_6-31G ****************************************************** * GAMESS VERSION = 11 APR 2008 (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) * **************** 32 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, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, 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. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, 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 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 EXECUTION OF GAMESS BEGUN Tue Mar 2 09:46:53 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 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=N31 NGAUSS=6 $END INPUT CARD> $GUESS GUESS=MOREAD NORB=29 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $FORCE METHOD=SEMINUM VIBSIZ=0.010000 VIBANL=.TRUE. $END INPUT CARD> $DATA INPUT CARD>C8H10 INPUT CARD>C1 INPUT CARD>C 6.0 -1.92481 -0.67559 0.06843 INPUT CARD>C 6.0 -0.45737 -0.28091 0.02791 INPUT CARD>C 6.0 0.50882 -1.28708 -0.00892 INPUT CARD>C 6.0 1.85879 -0.98361 -0.03564 INPUT CARD>C 6.0 2.27462 0.34012 -0.02041 INPUT CARD>C 6.0 1.32953 1.34853 0.01802 INPUT CARD>C 6.0 -0.02750 1.04117 0.03760 INPUT CARD>H 1.0 -0.73800 1.84031 0.06745 INPUT CARD>H 1.0 1.63927 2.37534 0.02557 INPUT CARD>H 1.0 3.32152 0.57833 -0.03943 INPUT CARD>H 1.0 2.58323 -1.77451 -0.05881 INPUT CARD>H 1.0 0.19767 -2.31424 -0.01595 INPUT CARD>C 6.0 -2.93403 0.46538 -0.08395 INPUT CARD>H 1.0 -2.78582 0.99567 -1.01749 INPUT CARD>H 1.0 -3.94100 0.06737 -0.09508 INPUT CARD>H 1.0 -2.85547 1.17550 0.73523 INPUT CARD>H 1.0 -2.11403 -1.18150 1.01087 INPUT CARD>H 1.0 -2.09988 -1.40016 -0.72709 INPUT CARD> $END INPUT CARD> $VEC INPUT CARD> 1 1-2.45890003E-02-3.04999994E-04 1.34000002E-04 1.38000003E-04-3.70000016E-05 INPUT CARD> 1 2-2.03300011E-03-1.59500004E-03-1.29000004E-03 2.57999985E-04-9.94238973E-01 INPUT CARD> 1 3-2.53139995E-02-2.28000004E-04-4.50000007E-05-9.99999975E-06 2.12849993E-02 INPUT CARD> 1 4 2.41900003E-03 1.15999999E-03-4.99999987E-05-3.99940014E-02-3.89999987E-05 INPUT CARD> 1 5-1.50000007E-04 1.80000003E-04 6.00000021E-06-7.02300016E-03 1.15100003E-03 INPUT CARD> 1 6-3.26799997E-03-7.40000032E-05-1.94800005E-03-7.99999980E-05-9.20000020E-05 INPUT CARD> 1 7-3.50000009E-05 1.99999999E-06 2.41800002E-03-9.10000002E-04 1.25700003E-03 INPUT CARD> 1 8 4.30000000E-05 7.47999991E-04 2.55999999E-04-4.99999987E-05-1.60000000E-05 INPUT CARD> 1 9 9.99999997E-07-2.73799989E-03 1.59100001E-03 2.55999999E-04-2.99999992E-05 INPUT CARD> 1 10-1.86399999E-03-9.10000017E-05-1.04999999E-04 1.99999999E-06 1.99999999E-06 INPUT CARD> 1 11 2.40599993E-03-6.80000012E-05-1.76200003E-03-3.09999996E-05-4.09579985E-02 INPUT CARD> 1 12-2.80000004E-05-4.89999984E-05-2.35000000E-04-3.00000011E-06-7.64800003E-03 INPUT CARD> 1 13-1.09000001E-04 4.06299997E-03 6.29999995E-05 1.19999997E-04-6.13000011E-04 INPUT CARD> 1 14 5.09999991E-05 3.12999997E-04-4.60000010E-05-4.26999992E-04 3.40000006E-05 INPUT CARD> 1 15 2.43000002E-04 8.80000007E-05-4.25000006E-04-7.99999980E-05-3.00000011E-06 INPUT CARD> 1 16 7.30000029E-05-5.29999998E-05-3.99999999E-06 5.44000010E-04 1.51000000E-04 INPUT CARD> 1 17 2.90000007E-05-9.00000032E-06 2.20000002E-05-1.12000002E-04-2.99999992E-05 INPUT CARD> 1 18-1.19999997E-04-1.89999992E-05 1.40000002E-05 1.16000003E-04-8.47999996E-04 INPUT CARD> 1 19 8.70000003E-05-5.69000025E-04 INPUT CARD> 2 1 1.15000003E-03 1.92000007E-04 1.80000006E-05-9.00000032E-06 9.99999997E-07 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- C8H10 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -3.6373634784 -1.2766799800 .1293139493 C 6.0 -.8643039750 -.5308429272 .0527422523 C 6.0 .9615303771 -2.4322285243 -.0168563558 C 6.0 3.5126037687 -1.8587533788 -.0673498342 C 6.0 4.2984085262 .6427336029 -.0385693074 C 6.0 2.5124473925 2.5483521862 .0340528623 C 6.0 -.0519674647 1.9675260066 .0710536971 H 1.0 -1.3946177789 3.4776816325 .1274620179 H 1.0 3.0977711199 4.4887417277 .0483202935 H 1.0 6.2767626627 1.0928852305 -.0745118957 H 1.0 4.8815968633 -3.3533376625 -.1111347853 H 1.0 .3735421360 -4.3732794698 -.0301411295 C 6.0 -5.5445127398 .8794406802 -.1586424967 H 1.0 -5.2644364511 1.8815434742 -1.9227772952 H 1.0 -7.4474101176 .1273108398 -.1796751469 H 1.0 -5.3960558662 2.2213728986 1.3893832380 H 1.0 -3.9949374298 -2.2327112545 1.9102673092 H 1.0 -3.9681978071 -2.6459187390 -1.3740008684 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C .0000000 1.5201297 * 2.5104697 * 3.7975434 4.3214317 2 C 1.5201297 * .0000000 1.3954417 * 2.4212441 * 2.8021032 * 3 C 2.5104697 * 1.3954417 * .0000000 1.3839173 * 2.4012417 * 4 C 3.7975434 2.4212441 * 1.3839173 * .0000000 1.3875906 * 5 C 4.3214317 2.8021032 * 2.4012417 * 1.3875906 * .0000000 6 C 3.8327969 2.4183019 * 2.7605671 * 2.3920436 * 1.3825927 * 7 C 2.5589061 * 1.3902437 * 2.3896760 * 2.7682464 * 2.4071960 * 8 H 2.7817749 * 2.1400680 * 3.3676343 3.8377689 3.3666257 9 H 4.6917669 3.3840167 3.8330702 3.3666721 2.1325816 * 10 H 5.3951763 3.8759306 3.3751988 2.1399182 * 1.0738274 * 11 H 4.6417927 3.3887475 2.1314910 * 1.0727875 * 2.1373757 * 12 H 2.6827626 * 2.1366872 * 1.0732760 * 2.1284463 * 3.3703662 13 C 1.5308681 * 2.5890744 * 3.8639309 5.0072976 5.2105434 14 H 2.1710989 * 2.8538040 * 4.1331361 5.1433433 5.1992276 15 H 2.1549355 * 3.5031562 4.6521883 5.8945446 6.2220495 16 H 2.1765304 * 2.8934953 * 4.2351513 5.2421602 5.2523019 17 H 1.0862515 * 2.1264513 * 2.8161074 * 4.1131062 4.7580579 18 H 1.0901850 * 2.1261667 * 2.7081121 * 4.0401343 4.7606955 6 C 7 C 8 H 9 H 10 H 1 C 3.8327969 2.5589061 * 2.7817749 * 4.6917669 5.3951763 2 C 2.4183019 * 1.3902437 * 2.1400680 * 3.3840167 3.8759306 3 C 2.7605671 * 2.3896760 * 3.3676343 3.8330702 3.3751988 4 C 2.3920436 * 2.7682464 * 3.8377689 3.3666721 2.1399182 * 5 C 1.3825927 * 2.4071960 * 3.3666257 2.1325816 * 1.0738274 * 6 C .0000000 1.3915401 * 2.1257872 * 1.0725365 * 2.1364767 * 7 C 1.3915401 * .0000000 1.0697317 * 2.1350121 * 3.3817288 8 H 2.1257872 * 1.0697317 * .0000000 2.4370933 * 4.2524957 9 H 1.0725365 * 2.1350121 * 2.4370933 * .0000000 2.4624043 * 10 H 2.1364767 * 3.3817288 4.2524957 2.4624043 * .0000000 11 H 3.3661618 3.8409973 4.9105431 4.2566930 2.4660300 * 12 H 3.8338160 3.3633830 4.2594271 4.9063321 4.2574583 13 C 4.3552607 2.9655059 * 2.5953617 * 4.9573193 6.2567280 14 H 4.2582739 2.9535765 * 2.4665924 * 4.7510930 6.1992238 15 H 5.4251865 4.0350183 3.6645520 6.0399251 7.2806850 16 H 4.2495358 2.9158440 * 2.3176673 * 4.7059453 6.2539520 17 H 4.3869019 3.2001756 3.4517873 5.2639517 5.8090736 18 H 4.4577280 3.2923551 3.6037004 5.3667625 5.8119598 11 H 12 H 13 C 14 H 15 H 1 C 4.6417927 2.6827626 * 1.5308681 * 2.1710989 * 2.1549355 * 2 C 3.3887475 2.1366872 * 2.5890744 * 2.8538040 * 3.5031562 3 C 2.1314910 * 1.0732760 * 3.8639309 4.1331361 4.6521883 4 C 1.0727875 * 2.1284463 * 5.0072976 5.1433433 5.8945446 5 C 2.1373757 * 3.3703662 5.2105434 5.1992276 6.2220495 6 C 3.3661618 3.8338160 4.3552607 4.2582739 5.4251865 7 C 3.8409973 3.3633830 2.9655059 * 2.9535765 * 4.0350183 8 H 4.9105431 4.2594271 2.5953617 * 2.4665924 * 3.6645520 9 H 4.2566930 4.9063321 4.9573193 4.7510930 6.0399251 10 H 2.4660300 * 4.2574583 6.2567280 6.1992238 7.2806850 11 H .0000000 2.4462302 * 5.9546534 6.1171613 6.7793373 12 H 2.4462302 * .0000000 4.1878940 4.5672529 4.7756588 13 C 5.9546534 4.1878940 .0000000 1.0838222 * 1.0828317 * 14 H 6.1171613 4.5672529 1.0838222 * .0000000 1.7455721 * 15 H 6.7793373 4.7756588 1.0828317 * 1.7455721 * .0000000 16 H 6.2379898 4.6972567 1.0869673 * 1.7632973 * 1.7594721 * 17 H 4.8538776 2.7715368 * 2.1408514 * 3.0505107 2.4739889 * 18 H 4.7453404 2.5729357 * 2.1423526 * 2.5089534 * 2.4377867 * 16 H 17 H 18 H 1 C 2.1765304 * 1.0862515 * 1.0901850 * 2 C 2.8934953 * 2.1264513 * 2.1261667 * 3 C 4.2351513 2.8161074 * 2.7081121 * 4 C 5.2421602 4.1131062 4.0401343 5 C 5.2523019 4.7580579 4.7606955 6 C 4.2495358 4.3869019 4.4577280 7 C 2.9158440 * 3.2001756 3.2923551 8 H 2.3176673 * 3.4517873 3.6037004 9 H 4.7059453 5.2639517 5.3667625 10 H 6.2539520 5.8090736 5.8119598 11 H 6.2379898 4.8538776 4.7453404 12 H 4.6972567 2.7715368 * 2.5729357 * 13 C 1.0869673 * 2.1408514 * 2.1423526 * 14 H 1.7632973 * 3.0505107 2.5089534 * 15 H 1.7594721 * 2.4739889 * 2.4377867 * 16 H .0000000 2.4861938 * 3.0566846 17 H 2.4861938 * .0000000 1.7517184 * 18 H 3.0566846 1.7517184 * .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 3047.5248800 .001834737132 1 S 2 457.3695180 .014037322813 1 S 3 103.9486850 .068842622264 1 S 4 29.2101553 .232184443216 1 S 5 9.2866630 .467941348435 1 S 6 3.1639270 .362311985337 2 L 7 7.8682723 -.119332419775 .068999066591 2 L 8 1.8812885 -.160854151696 .316423960957 2 L 9 .5442493 1.143456437840 .744308290898 3 L 10 .1687145 1.000000000000 1.000000000000 C 4 S 11 3047.5248800 .001834737132 4 S 12 457.3695180 .014037322813 4 S 13 103.9486850 .068842622264 4 S 14 29.2101553 .232184443216 4 S 15 9.2866630 .467941348435 4 S 16 3.1639270 .362311985337 5 L 17 7.8682723 -.119332419775 .068999066591 5 L 18 1.8812885 -.160854151696 .316423960957 5 L 19 .5442493 1.143456437840 .744308290898 6 L 20 .1687145 1.000000000000 1.000000000000 C 7 S 21 3047.5248800 .001834737132 7 S 22 457.3695180 .014037322813 7 S 23 103.9486850 .068842622264 7 S 24 29.2101553 .232184443216 7 S 25 9.2866630 .467941348435 7 S 26 3.1639270 .362311985337 8 L 27 7.8682723 -.119332419775 .068999066591 8 L 28 1.8812885 -.160854151696 .316423960957 8 L 29 .5442493 1.143456437840 .744308290898 9 L 30 .1687145 1.000000000000 1.000000000000 C 10 S 31 3047.5248800 .001834737132 10 S 32 457.3695180 .014037322813 10 S 33 103.9486850 .068842622264 10 S 34 29.2101553 .232184443216 10 S 35 9.2866630 .467941348435 10 S 36 3.1639270 .362311985337 11 L 37 7.8682723 -.119332419775 .068999066591 11 L 38 1.8812885 -.160854151696 .316423960957 11 L 39 .5442493 1.143456437840 .744308290898 12 L 40 .1687145 1.000000000000 1.000000000000 C 13 S 41 3047.5248800 .001834737132 13 S 42 457.3695180 .014037322813 13 S 43 103.9486850 .068842622264 13 S 44 29.2101553 .232184443216 13 S 45 9.2866630 .467941348435 13 S 46 3.1639270 .362311985337 14 L 47 7.8682723 -.119332419775 .068999066591 14 L 48 1.8812885 -.160854151696 .316423960957 14 L 49 .5442493 1.143456437840 .744308290898 15 L 50 .1687145 1.000000000000 1.000000000000 C 16 S 51 3047.5248800 .001834737132 16 S 52 457.3695180 .014037322813 16 S 53 103.9486850 .068842622264 16 S 54 29.2101553 .232184443216 16 S 55 9.2866630 .467941348435 16 S 56 3.1639270 .362311985337 17 L 57 7.8682723 -.119332419775 .068999066591 17 L 58 1.8812885 -.160854151696 .316423960957 17 L 59 .5442493 1.143456437840 .744308290898 18 L 60 .1687145 1.000000000000 1.000000000000 C 19 S 61 3047.5248800 .001834737132 19 S 62 457.3695180 .014037322813 19 S 63 103.9486850 .068842622264 19 S 64 29.2101553 .232184443216 19 S 65 9.2866630 .467941348435 19 S 66 3.1639270 .362311985337 20 L 67 7.8682723 -.119332419775 .068999066591 20 L 68 1.8812885 -.160854151696 .316423960957 20 L 69 .5442493 1.143456437840 .744308290898 21 L 70 .1687145 1.000000000000 1.000000000000 H 22 S 71 18.7311370 .033494604338 22 S 72 2.8253944 .234726953484 22 S 73 .6401217 .813757326146 23 S 74 .1612778 1.000000000000 H 24 S 75 18.7311370 .033494604338 24 S 76 2.8253944 .234726953484 24 S 77 .6401217 .813757326146 25 S 78 .1612778 1.000000000000 H 26 S 79 18.7311370 .033494604338 26 S 80 2.8253944 .234726953484 26 S 81 .6401217 .813757326146 27 S 82 .1612778 1.000000000000 H 28 S 83 18.7311370 .033494604338 28 S 84 2.8253944 .234726953484 28 S 85 .6401217 .813757326146 29 S 86 .1612778 1.000000000000 H 30 S 87 18.7311370 .033494604338 30 S 88 2.8253944 .234726953484 30 S 89 .6401217 .813757326146 31 S 90 .1612778 1.000000000000 C 32 S 91 3047.5248800 .001834737132 32 S 92 457.3695180 .014037322813 32 S 93 103.9486850 .068842622264 32 S 94 29.2101553 .232184443216 32 S 95 9.2866630 .467941348435 32 S 96 3.1639270 .362311985337 33 L 97 7.8682723 -.119332419775 .068999066591 33 L 98 1.8812885 -.160854151696 .316423960957 33 L 99 .5442493 1.143456437840 .744308290898 34 L 100 .1687145 1.000000000000 1.000000000000 H 35 S 101 18.7311370 .033494604338 35 S 102 2.8253944 .234726953484 35 S 103 .6401217 .813757326146 36 S 104 .1612778 1.000000000000 H 37 S 105 18.7311370 .033494604338 37 S 106 2.8253944 .234726953484 37 S 107 .6401217 .813757326146 38 S 108 .1612778 1.000000000000 H 39 S 109 18.7311370 .033494604338 39 S 110 2.8253944 .234726953484 39 S 111 .6401217 .813757326146 40 S 112 .1612778 1.000000000000 H 41 S 113 18.7311370 .033494604338 41 S 114 2.8253944 .234726953484 41 S 115 .6401217 .813757326146 42 S 116 .1612778 1.000000000000 H 43 S 117 18.7311370 .033494604338 43 S 118 2.8253944 .234726953484 43 S 119 .6401217 .813757326146 44 S 120 .1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 44 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 92 NUMBER OF ELECTRONS = 58 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 29 NUMBER OF OCCUPIED ORBITALS (BETA ) = 29 TOTAL NUMBER OF ATOMS = 18 THE NUCLEAR REPULSION ENERGY IS 340.9319417469 $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 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 92 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 C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 92 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .10 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 1 VIBSIZ= .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 * * * EFFICIENCY NOTE * * * THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE, BUT THE REQUESTED CALCULATION METHOD=SEMINUM IS PROCEEDING. 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 29 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). 29 ORBITALS ARE OCCUPIED ( 8 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .07 TOTAL CPU TIME = .3 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .10 TOTAL CPU TIME = .4 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 340.9319417469 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 1827 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF ITERS= 114180 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 4214 INTEGRALS, T= .02 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615582800 -308.6615582800 .000003822 .000000000 7566268 146855 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615582807 -.0000000007 .000001107 .000000785 5681833 300038 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.0 SECONDS ( 5.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615582807 AFTER 2 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2405 -11.2308 -11.2304 -11.2285 -11.2266 A A A A A 1 C 1 S .024592 -.001150 -.000871 .995721 -.002954 2 C 1 S .000305 -.000192 -.000118 .026669 -.000107 3 C 1 X -.000134 -.000018 .000009 .000080 .000055 4 C 1 Y -.000138 .000009 -.000007 -.000034 .000005 5 C 1 Z .000037 -.000001 -.000002 .000008 .000003 6 C 1 S .002033 .000296 -.000019 -.022168 .001193 7 C 1 X .001595 .000499 -.000086 -.000719 .000213 8 C 1 Y .001290 -.000307 .000152 -.001488 .000283 9 C 1 Z -.000258 .000012 .000036 .000168 -.000054 10 C 2 S .994238 -.007961 -.004916 -.024106 .011657 11 C 2 S .025314 -.000233 -.000168 -.001180 .000282 12 C 2 X .000228 -.000150 -.000060 .000166 -.000030 13 C 2 Y .000045 .000029 -.000124 -.000051 -.000007 14 C 2 Z .000010 .000004 -.000004 .000004 .000002 15 C 2 S -.021285 -.003071 -.001550 .006690 .001804 16 C 2 X -.002419 -.001255 -.000756 -.003281 .002135 17 C 2 Y -.001160 .000206 -.000652 .001176 .000448 18 C 2 Z .000050 .000020 .000013 .000014 -.000038 19 C 3 S .039997 .120704 -.037260 -.008153 -.126790 20 C 3 S .000039 .001964 -.000898 -.000217 -.002962 21 C 3 X .000150 -.000240 .000028 .000102 -.000109 22 C 3 Y -.000180 -.000078 -.000062 .000039 -.000031 23 C 3 Z -.000006 .000006 -.000002 -.000005 .000001 24 C 3 S .007023 .007210 .000206 -.000369 -.002861 25 C 3 X -.001151 .002733 .000032 -.001408 -.001127 26 C 3 Y .003268 .003092 .000569 -.000342 -.002183 27 C 3 Z .000074 -.000015 .000005 .000074 -.000004 28 C 4 S .001948 .947783 -.240042 .001501 -.126364 29 C 4 S .000080 .023939 -.006168 -.000147 -.004153 30 C 4 X .000092 -.000237 .000005 .000006 -.000009 31 C 4 Y .000035 .000187 -.000225 -.000003 -.000232 32 C 4 Z -.000002 .000013 -.000006 .000003 -.000004 33 C 4 S -.002418 -.019072 .002482 .001843 .011700 34 C 4 X .000910 .003317 .000302 -.001244 -.001839 35 C 4 Y -.001257 -.003411 .000122 .000374 .004954 36 C 4 Z -.000043 -.000145 .000000 .000006 .000127 37 C 5 S -.000748 .175928 .122185 .001604 .961158 38 C 5 S -.000256 .003213 .002328 .000051 .024871 39 C 5 X .000050 .000098 .000120 .000035 -.000438 40 C 5 Y .000016 .000146 -.000180 .000009 -.000099 41 C 5 Z -.000001 .000000 -.000007 -.000003 .000005 42 C 5 S .002738 .007194 .004107 -.001300 -.023149 43 C 5 X -.001591 -.003811 -.002971 .000834 .006395 44 C 5 Y -.000256 -.002281 .001612 -.000165 .001432 45 C 5 Z .000030 .000043 .000090 .000004 -.000109 46 C 6 S .001864 .218403 .949952 .001767 -.144112 47 C 6 S .000091 .005426 .024004 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1.209376 48 C 6 X -.140457 .008876 49 C 6 Y -.053704 -.039507 50 C 6 Z -.007596 .003379 51 C 6 S 1.111934 -12.619811 52 C 6 X -.895533 2.291967 53 C 6 Y .658270 7.432002 54 C 6 Z .071418 .080600 55 C 7 S .000686 -.098127 56 C 7 S .071547 -1.237921 57 C 7 X .142425 -.062333 58 C 7 Y .122583 .011911 59 C 7 Z .028170 -.000590 60 C 7 S -.615630 12.779928 61 C 7 X -2.861939 5.630511 62 C 7 Y -.346520 -5.973942 63 C 7 Z -.034533 -.191345 64 H 8 S -.455431 .571595 65 H 8 S -.247440 1.843582 66 H 9 S -.143148 -.491771 67 H 9 S -.230051 -1.716767 68 H 10 S .071974 .501550 69 H 10 S .167063 1.729248 70 H 11 S -.165891 -.485895 71 H 11 S -.398629 -1.698369 72 H 12 S -.132069 .550597 73 H 12 S -.192130 1.821043 74 C 13 S .104847 -.011834 75 C 13 S 1.046844 -.137776 76 C 13 X -.027828 -.012357 77 C 13 Y .092646 -.033043 78 C 13 Z -.004525 -.002260 79 C 13 S -4.821629 .753750 80 C 13 X -1.314151 .208211 81 C 13 Y .995893 -.135864 82 C 13 Z -.095213 .029258 83 H 14 S .460053 -.058931 84 H 14 S .203521 -.035791 85 H 15 S .349076 -.060362 86 H 15 S .247820 -.041792 87 H 16 S .463086 -.047824 88 H 16 S .108288 -.061009 89 H 17 S -.650727 .053143 90 H 17 S -.246081 .003029 91 H 18 S -.665750 .061042 92 H 18 S -.401233 .043129 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.13 TOTAL CPU TIME = 10.5 ( .2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 75.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1091.4072059633 TWO ELECTRON ENERGY = 441.8137059357 NUCLEAR REPULSION ENERGY = 340.9319417469 ------------------ TOTAL ENERGY = -308.6615582807 ELECTRON-ELECTRON POTENTIAL ENERGY = 441.8137059357 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1400.5068173812 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 340.9319417469 ------------------ TOTAL POTENTIAL ENERGY = -617.7611696985 TOTAL KINETIC ENERGY = 309.0996114178 VIRIAL RATIO (V/T) = 1.9985828092 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 .001895 .000005 .000002 1.993822 .000013 2 1.987601 -.000078 -.000055 .002444 .000160 3 .005073 .031632 .002812 .000178 .032585 4 -.000108 1.806136 .116181 .000000 .033769 5 .000053 .065154 .031655 .000005 1.857828 6 -.000108 .095399 1.815266 .000004 .043407 7 .005515 .001377 .033807 .000124 .032080 8 .000024 .000008 .000041 -.000001 .000020 9 -.000001 .000006 .000237 .000000 -.000003 10 .000000 .000093 .000039 .000000 .000119 11 -.000001 .000214 .000019 .000000 .000000 12 .000016 .000054 -.000004 -.000002 .000021 13 -.000011 .000000 .000000 .002066 .000001 14 .000001 .000000 .000000 .000007 .000000 15 .000000 .000000 .000000 .000000 .000000 16 .000000 .000000 .000000 .000009 .000000 17 .000031 .000000 .000000 .000677 .000000 18 .000021 .000000 .000000 .000667 .000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000018 .000240 .002023 .092826 .594918 2 .002330 .009305 -.000004 .365550 .247307 3 1.628984 .297838 .000000 .329437 .029257 4 .034257 .009627 .000000 .269422 .156065 5 .006515 .038493 .000000 .272637 .262917 6 .004890 .040980 .000000 .268433 .143398 7 .322769 1.603514 .000015 .325197 .047560 8 .000081 .000045 .000000 .013222 .003304 9 .000000 .000004 .000000 .008874 .008964 10 -.000002 -.000017 .000000 .008990 .017018 11 .000002 .000003 .000000 .008851 .009781 12 .000156 -.000035 .000000 .012967 .001464 13 -.000001 .000002 1.996055 .016159 .336400 14 .000000 .000000 .000664 .000893 .021664 15 .000000 .000000 .000599 .000555 .021585 16 .000000 .000000 .000645 .000866 .021583 17 .000001 .000000 .000004 .002410 .037862 18 .000001 .000000 .000000 .002710 .038953 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .003073 .191417 .407681 .015329 .216561 2 .088673 .268388 .160492 .242895 .216682 3 .449406 .121650 .086154 .321491 .192855 4 .383124 .129503 .089379 .273222 .262302 5 .077212 .315243 .156282 .234054 .154916 6 .445497 .072355 .085713 .313621 .218483 7 .384455 .171541 .114984 .264610 .233319 8 .036804 .010174 .029245 .040487 .044473 9 .042090 .002178 .001628 .093616 .029833 10 .000371 .035516 .034289 .009186 .046114 11 .034273 .010132 .009004 .045943 .082226 12 .043321 .007003 .001398 .095933 .010132 13 .008660 .495797 .462931 .033582 .114464 14 .000924 .043546 .079243 .003067 .025806 15 .000592 .053301 .076001 .009603 .015542 16 .001065 .043232 .080538 .002333 .023432 17 .000129 .014630 .062191 .000103 .058204 18 .000330 .014394 .062846 .000924 .054657 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 .100393 .167507 .236022 .474250 .159500 2 .076004 .205125 .146288 .127030 .207605 3 .246708 .210319 .216623 .117287 .014310 4 .147674 .209984 .254556 .099183 .254342 5 .372105 .209255 .101983 .059376 .233691 6 .179826 .289510 .204444 .094798 .008210 7 .247371 .246150 .140379 .068591 .232854 8 .109277 .056058 .056493 .011644 .092491 9 .066777 .086084 .081046 .025567 .002805 10 .182281 .040526 .008993 .000180 .098545 11 .052225 .040294 .106385 .025833 .106715 12 .113470 .051245 .057540 .015975 .005273 13 .045300 .084716 .163830 .360182 .326239 14 .008590 .000036 .065304 .090286 .040203 15 .003815 .039226 .006104 .008229 .143166 16 .009431 .006945 .027865 .130260 .050828 17 .020889 .005537 .092010 .147237 .011061 18 .017866 .051482 .034135 .144094 .012164 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 .067768 .185689 .161474 .397102 .249963 2 .063670 .072436 .195654 .047257 .073213 3 .374178 .024912 .156616 .125773 .151424 4 .200373 .019819 .112192 .155914 .247366 5 .095539 .256835 .100532 .151972 .287206 6 .356337 .156330 .095631 .080445 .259604 7 .155547 .199565 .114092 .020947 .181176 8 .070072 .077163 .000037 .019642 .002827 9 .173988 .001377 .002986 .049176 .001110 10 .046792 .157573 .008106 .021040 .000296 11 .092591 .005158 .000064 .036782 .003678 12 .181864 .004376 .004939 .088002 .001725 13 .065719 .510823 .484675 .440081 .140148 14 .008360 .004656 .298680 .024748 .091078 15 .021269 .304430 .005612 .022394 .001529 16 .014940 .014037 .121444 .169667 .061787 17 .002918 .002593 .105281 .025526 .148289 18 .008074 .002228 .031984 .123532 .097582 26 27 28 29 2.000000 2.000000 2.000000 2.000000 1 .208535 .364463 .000295 .026751 2 .218756 .364545 .008709 .594367 3 .207915 .145999 .442693 .256213 4 .146436 .147775 .551657 .079915 5 .139040 .092216 .006057 .627373 6 .140467 .151318 .426255 .202754 7 .204538 .161508 .561773 .142460 8 .115842 .009182 .000001 .000000 9 .070673 .055138 .000001 .000001 10 .005810 .081721 .000000 .000000 11 .113890 .019120 .000000 .000001 12 .066577 .041966 .000000 .000001 13 .231574 .138347 .001089 .000930 14 .004641 .024716 .000375 .003076 15 .001027 .107802 .000043 .000225 16 .052537 .008683 .000201 .002065 17 .003825 .048187 .000319 .036871 18 .067919 .037316 .000532 .026996 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99786 1.98830 2 C 1 S .63913 .53981 3 C 1 X .67025 .62828 4 C 1 Y .68819 .63407 5 C 1 Z .70601 .63828 6 C 1 S .71018 .41867 7 C 1 X .20485 .40052 8 C 1 Y .31682 .45317 9 C 1 Z .38625 .48394 10 C 2 S 1.99778 1.98845 11 C 2 S .69701 .54468 12 C 2 X .73082 .68318 13 C 2 Y .76283 .71125 14 C 2 Z .51310 .47485 15 C 2 S .44358 .37444 16 C 2 X .24347 .38244 17 C 2 Y .15797 .38069 18 C 2 Z .44578 .48180 19 C 3 S 1.99777 1.98917 20 C 3 S .69652 .55004 21 C 3 X .76076 .70890 22 C 3 Y .73726 .67258 23 C 3 Z .53710 .50275 24 C 3 S .48344 .39270 25 C 3 X .16924 .37056 26 C 3 Y .35279 .42342 27 C 3 Z .48543 .52207 28 C 4 S 1.99777 1.98931 29 C 4 S .70004 .54994 30 C 4 X .75548 .69649 31 C 4 Y .75376 .69332 32 C 4 Z .51883 .48211 33 C 4 S .47495 .39446 34 C 4 X .24852 .39737 35 C 4 Y .26788 .40210 36 C 4 Z .47283 .50981 37 C 5 S 1.99775 1.98928 38 C 5 S .69724 .54829 39 C 5 X .74360 .67673 40 C 5 Y .75951 .70823 41 C 5 Z .53195 .49592 42 C 5 S .47746 .39485 43 C 5 X .35598 .42554 44 C 5 Y .15745 .37360 45 C 5 Z .48521 .52070 46 C 6 S 1.99777 1.98930 47 C 6 S .69957 .54987 48 C 6 X .76098 .70839 49 C 6 Y .74684 .68015 50 C 6 Z .51901 .48261 51 C 6 S .47839 .39466 52 C 6 X .16892 .37679 53 C 6 Y .34886 .42293 54 C 6 Z .47292 .51030 55 C 7 S 1.99777 1.98915 56 C 7 S .69611 .54851 57 C 7 X .75181 .69388 58 C 7 Y .74898 .69030 59 C 7 Z .53443 .49972 60 C 7 S .47720 .39228 61 C 7 X .25252 .39445 62 C 7 Y .26765 .40036 63 C 7 Z .49135 .52881 64 H 8 S .54458 .52310 65 H 8 S .25408 .35576 66 H 9 S .54368 .52183 67 H 9 S .26047 .35774 68 H 10 S .54217 .52042 69 H 10 S .26141 .35917 70 H 11 S .54337 .52146 71 H 11 S .25981 .35767 72 H 12 S .54314 .52176 73 H 12 S .26224 .36044 74 C 13 S 1.99772 1.98917 75 C 13 S .64455 .54965 76 C 13 X .69109 .63325 77 C 13 Y .68814 .63302 78 C 13 Z .70120 .63424 79 C 13 S .71120 .44325 80 C 13 X .32997 .46609 81 C 13 Y .31453 .46508 82 C 13 Z .38135 .49857 83 H 14 S .53843 .51964 84 H 14 S .30214 .37172 85 H 15 S .53959 .51999 86 H 15 S .30306 .37013 87 H 16 S .53811 .51909 88 H 16 S .30628 .37389 89 H 17 S .53877 .52517 90 H 17 S .28801 .36083 91 H 18 S .53800 .52506 92 H 18 S .29341 .36330 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.1658079 2 .2490904 5.0477275 3 -.0411357 .5143768 5.0145590 4 .0021901 -.0476202 .5194180 4.9635347 5 .0002931 -.0340420 -.0567498 .5155514 4.9812533 6 .0033044 -.0497419 -.0387991 -.0546215 .5257822 7 -.0306146 .5328096 -.0459299 -.0382416 -.0563374 8 -.0022617 -.0264596 .0024853 .0001749 .0025265 9 -.0001214 .0023079 .0002732 .0025354 -.0248612 10 .0000030 .0001160 .0026861 -.0247571 .3747576 11 -.0001197 .0022093 -.0240857 .3739816 -.0245445 12 .0007474 -.0326359 .3778502 -.0223346 .0025297 13 .2893031 -.0594029 .0024539 -.0000626 -.0000241 14 -.0447781 -.0010235 .0000355 -.0000034 -.0000050 15 -.0407646 .0053282 -.0000802 .0000003 .0000004 16 -.0424172 -.0022734 -.0000085 .0000012 -.0000039 17 .4029060 -.0519017 -.0038502 .0000564 .0000154 18 .4081025 -.0565168 -.0031774 .0002579 .0000031 6 7 8 9 10 6 4.9758250 7 .5031783 4.9998165 8 -.0239899 .3771249 .4702475 9 .3743515 -.0242214 -.0002615 .4746474 10 -.0245879 .0027081 -.0001170 -.0003951 .4736436 11 .0025723 .0002229 .0000066 -.0001219 -.0003601 12 .0001655 .0023278 -.0001305 .0000074 -.0001180 13 .0001627 -.0052452 -.0009472 .0000086 -.0000001 14 -.0001084 -.0002721 -.0000204 .0000014 .0000000 15 -.0000030 .0002385 .0001583 -.0000001 .0000000 16 -.0000345 -.0004608 .0000345 .0000014 .0000000 17 -.0000959 -.0004623 .0000504 .0000022 -.0000001 18 -.0000940 .0011760 .0000330 .0000020 -.0000001 11 12 13 14 15 11 .4738104 12 -.0003908 .4761204 13 .0000014 .0000361 5.1497716 14 .0000000 .0000007 .3901649 .5571457 15 .0000000 .0000017 .3907708 -.0301000 .5514841 16 .0000000 -.0000005 .3894139 -.0316436 -.0290790 17 .0000019 .0004757 -.0430966 .0044904 -.0022220 18 .0000002 .0007267 -.0435510 -.0033188 -.0030837 16 17 18 16 .5604507 17 -.0039929 .5568808 18 .0044046 -.0324721 .5589139 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.319535 -.319535 6.185048 -.185048 2 C 5.992348 .007652 6.021782 -.021782 3 C 6.220321 -.220321 6.132184 -.132184 4 C 6.190060 -.190060 6.114903 -.114903 5 C 6.206145 -.206145 6.133141 -.133141 6 C 6.193266 -.193266 6.115005 -.115005 7 C 6.217817 -.217817 6.137462 -.137462 8 H .798654 .201346 .878858 .121142 9 H .804156 .195844 .879571 .120429 10 H .803579 .196421 .879586 .120414 11 H .803184 .196816 .879129 .120871 12 H .805379 .194621 .882206 .117794 13 C 6.459757 -.459757 6.312299 -.312299 14 H .840565 .159435 .891364 .108636 15 H .842650 .157350 .890125 .109875 16 H .844392 .155608 .892983 .107017 17 H .826786 .173214 .886000 .114000 18 H .831406 .168594 .888353 .111647 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.520 .921 1 13 1.531 .936 1 17 1.086 .951 1 18 1.090 .956 2 3 1.395 1.414 2 5 2.802 .098 2 7 1.390 1.466 3 4 1.384 1.468 3 6 2.761 .101 3 12 1.073 .946 4 5 1.388 1.429 4 7 2.768 .097 4 11 1.073 .943 5 6 1.383 1.467 5 10 1.074 .943 6 7 1.392 1.423 6 9 1.073 .944 7 8 1.070 .939 13 14 1.084 .957 13 15 1.083 .960 13 16 1.087 .957 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.708 3.708 .000 2 C 3.759 3.759 .000 3 C 3.859 3.859 .000 4 C 3.868 3.868 .000 5 C 3.864 3.864 .000 6 C 3.863 3.863 .000 7 C 3.872 3.872 .000 8 H .932 .932 .000 9 H .934 .934 .000 10 H .934 .934 .000 11 H .933 .933 .000 12 H .935 .935 .000 13 C 3.758 3.758 .000 14 H .930 .930 .000 15 H .932 .932 .000 16 H .931 .931 .000 17 H .920 .920 .000 18 H .923 .923 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400381 -.124959 .022785 .420046 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .12 TOTAL CPU TIME = 10.6 ( .2 MIN) TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 75.86% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 11.3 ( .2 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 70.38% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 154911/ 74193 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 261213 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 19.1 ( .3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 79.63% THE VIB 0 GRADIENT RMS = 1.21778445E-03 THE VIB 0 GEOMETRY GRADIENT IS ATOM E'X E'Y E'Z 1 C -.000332305 -.000581232 .002837031 2 C .001168052 -.001119147 .000083028 3 C -.000717391 -.000699331 .000220961 4 C .000785438 .001334458 -.001219434 5 C -.002710608 -.000932661 .000202233 6 C .002051782 -.000251818 .001047734 7 C -.002405121 .001073038 -.000964462 8 H .000960215 -.001018164 .000281058 9 H -.000238393 -.000746789 -.000277175 10 H .000484475 .000064378 -.000064352 11 H -.000360780 .000403150 .000488924 12 H .000424311 .001171658 .000177056 13 C -.002054523 -.000028835 -.000264483 14 H -.000306802 -.001255124 -.000397570 15 H .000839885 -.000331781 -.001549261 16 H .001591116 .001093899 .002273509 17 H .000661369 .002100408 .000812666 18 H .000159279 -.000276108 -.003687463 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -308.6615582807 -3.323050175E-04-5.812323845E-04 2.837030846E-03 1.168052423E-03-1.119146930E-03 8.302822350E-05-7.173905985E-04-6.993305681E-04 2.209614186E-04 7.854377318E-04 1.334457909E-03-1.219434388E-03-2.710607743E-03-9.326608693E-04 2.022326646E-04 2.051781929E-03-2.518184225E-04 1.047733708E-03-2.405121433E-03 1.073038419E-03 -9.644616297E-04 9.602148331E-04-1.018164030E-03 2.810583804E-04-2.383934326E-04 -7.467889284E-04-2.771754684E-04 4.844754886E-04 6.437785967E-05-6.435211329E-05 -3.607797558E-04 4.031497741E-04 4.889239613E-04 4.243105753E-04 1.171657871E-03 1.770561450E-04-2.054522602E-03-2.883462418E-05-2.644826490E-04-3.068019489E-04 -1.255123696E-03-3.975697934E-04 8.398849838E-04-3.317807088E-04-1.549261136E-03 1.591115674E-03 1.093899136E-03 2.273509275E-03 6.613694716E-04 2.100408058E-03 8.126659542E-04 1.592794187E-04-2.761078618E-04-3.687463399E-03 -4.003810520E-01-1.249590135E-01 2.278504528E-02 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.627363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 19.2 ( .3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 80.04% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 19.3 ( .3 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 74.08% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615214656 -308.6615214656 .001904275 .000000000 7567383 146822 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615337072 -.0000122415 .000364331 .000105401 7064333 215253 3 2 0 -308.6615345802 -.0000008730 .000139410 .000042730 6781984 237538 4 3 0 -308.6615346912 -.0000001110 .000043360 .000016871 6622772 248011 5 4 0 -308.6615346984 -.0000000072 .000012146 .000004820 6286537 270563 6 5 0 -308.6615346996 -.0000000012 .000004698 .000001446 5863421 294385 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.8 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615346996 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.94 TOTAL CPU TIME = 48.2 ( .8 MIN) TOTAL WALL CLOCK TIME= 62.0 SECONDS, CPU UTILIZATION IS 77.74% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 48.8 ( .8 MIN) TOTAL WALL CLOCK TIME= 64.0 SECONDS, CPU UTILIZATION IS 76.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 56.7 ( .9 MIN) TOTAL WALL CLOCK TIME= 74.0 SECONDS, CPU UTILIZATION IS 76.61% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.396660 -.124726 .022728 .416428 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -308.6615346996 5.061303397E-03-4.853439194E-04 2.799465640E-03-9.900521823E-04-1.429336844E-03 1.238394909E-04-1.066062425E-03-7.624404115E-04 2.358167937E-04 8.130578842E-04 1.377933866E-03-1.219725229E-03-2.707745948E-03-9.575863205E-04 2.013038150E-04 2.048217687E-03-2.362247795E-04 1.048402078E-03-2.472916147E-03 1.024796162E-03 -9.613975815E-04 9.600355333E-04-1.003567246E-03 2.805679408E-04-2.355625871E-04 -7.438693602E-04-2.766435211E-04 4.852352494E-04 6.367987676E-05-6.409820108E-05 -3.643656884E-04 4.004975598E-04 4.889131219E-04 4.355858360E-04 1.153054808E-03 1.773640427E-04-3.459610264E-03 4.964222657E-04-3.448221521E-04-2.729539808E-04 -1.296457698E-03-3.826284022E-04 6.074336549E-04-3.930997462E-06-1.589171080E-03 1.614868410E-03 1.068256556E-03 2.266808629E-03 2.291484938E-05 1.885429357E-03 1.223661056E-03-4.793832811E-04-5.513128753E-04-4.007656441E-03 -3.966595662E-01-1.247261726E-01 2.272760898E-02 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.266680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 56.8 ( .9 MIN) TOTAL WALL CLOCK TIME= 74.0 SECONDS, CPU UTILIZATION IS 76.74% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 56.8 ( .9 MIN) TOTAL WALL CLOCK TIME= 74.0 SECONDS, CPU UTILIZATION IS 76.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615203750 -308.6615203750 .001780588 .000000000 7566630 146833 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615330762 -.0000127011 .000476235 .000129899 7010008 219520 3 2 0 -308.6615340445 -.0000009683 .000262267 .000042192 6719767 240351 4 3 0 -308.6615341607 -.0000001162 .000049010 .000011098 6572743 249595 5 4 0 -308.6615341656 -.0000000050 .000013566 .000003397 6089083 281243 6 5 0 -308.6615341660 -.0000000004 .000003077 .000001859 5814538 295978 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.4 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615341660 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.57 TOTAL CPU TIME = 85.4 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 110.0 SECONDS, CPU UTILIZATION IS 77.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 86.0 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 112.0 SECONDS, CPU UTILIZATION IS 76.82% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 93.9 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 124.0 SECONDS, CPU UTILIZATION IS 75.71% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400774 -.121616 .022918 .419447 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -308.6615341660 -2.867955241E-04 5.406927021E-03 2.883501306E-03 8.757419232E-04-2.338662954E-03 9.091643610E-05-4.499986803E-04-5.619134132E-04 2.093600501E-04 8.446267110E-04 1.289699441E-03-1.228502963E-03-2.717653391E-03-9.523436048E-04 2.021208568E-04 2.044973616E-03-2.996917428E-04 1.048375846E-03-2.763698193E-03 1.042364312E-03 -9.503280024E-04 9.660457857E-04-1.013412611E-03 2.805200422E-04-2.512198388E-04 -7.486951260E-04-2.770679882E-04 4.857507082E-04 6.577333462E-05-6.352918870E-05 -3.441892003E-04 4.060819897E-04 4.891198501E-04 4.315423003E-04 1.181284835E-03 1.824533589E-04-1.522714410E-03-1.713813194E-03-1.754962502E-04-1.568457022E-04 -1.405453182E-03-3.951227565E-04 7.235798306E-04-2.273972186E-04-1.565141214E-03 1.782104241E-03 8.954136653E-04 2.324603906E-03 4.440136391E-04 9.579700448E-04 1.891462789E-03-1.052638164E-04-1.984131596E-03-4.947246079E-03 -4.007743302E-01-1.216163196E-01 2.291806606E-02 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .139314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .12 TOTAL CPU TIME = 94.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 124.0 SECONDS, CPU UTILIZATION IS 75.81% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 94.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 124.0 SECONDS, CPU UTILIZATION IS 75.84% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6614825396 -308.6614825396 .002490528 .000000000 7567345 146852 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6614963673 -.0000138277 .000438833 .000121060 7016016 220108 3 2 0 -308.6614976136 -.0000012464 .000310432 .000046870 6703316 241816 4 3 0 -308.6614978115 -.0000001979 .000037157 .000007286 6619747 247775 5 4 0 -308.6614978138 -.0000000022 .000009119 .000002906 6044925 283281 6 5 0 -308.6614978141 -.0000000003 .000006169 .000000928 5814283 296204 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.3 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6614978141 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.49 TOTAL CPU TIME = 122.5 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 158.0 SECONDS, CPU UTILIZATION IS 77.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 123.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 162.0 SECONDS, CPU UTILIZATION IS 76.03% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 131.0 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 172.0 SECONDS, CPU UTILIZATION IS 76.17% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399638 -.124528 .028330 .419548 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -308.6614978141 -3.848347628E-04-5.723288127E-04 9.263281078E-03 1.192540037E-03-1.103160175E-03 -8.404966977E-04-7.010578124E-04-6.997652786E-04 2.754057179E-04 7.763619538E-04 1.328546918E-03-1.155967351E-03-2.708902518E-03-9.243101483E-04 1.965663959E-04 2.057861332E-03-2.604744516E-04 1.136816168E-03-2.415325980E-03 1.070884194E-03 -8.932751097E-04 9.596492193E-04-1.016768388E-03 2.311754006E-04-2.392095747E-04 -7.470968366E-04-2.779488555E-04 4.840322045E-04 6.443079114E-05-7.472812519E-05 -3.610223927E-04 4.029461590E-04 4.880089442E-04 4.244949483E-04 1.168806825E-03 1.477424806E-04-2.125625052E-03 6.168656196E-05-1.257758029E-03-5.526824336E-04 -9.822200552E-04-4.130958681E-04 8.434160740E-04-3.308637414E-04-1.548815671E-03 1.801643781E-03 8.581767250E-04 2.322173018E-03 1.097848673E-03 3.198025281E-03 -1.890445879E-03-1.491876989E-04-1.516515567E-03-5.708637617E-03 -3.996383939E-01-1.245280354E-01 2.832969976E-02 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.854304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 131.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 172.0 SECONDS, CPU UTILIZATION IS 76.23% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 131.2 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 172.0 SECONDS, CPU UTILIZATION IS 76.27% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6614940587 -308.6614940587 .001470605 .000000000 7566428 146854 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615087222 -.0000146635 .000398167 .000149930 7110912 212731 3 2 0 -308.6615097666 -.0000010444 .000148100 .000067327 6831847 233953 4 3 0 -308.6615099281 -.0000001616 .000038757 .000021436 6688497 243198 5 4 0 -308.6615099442 -.0000000161 .000028700 .000012361 6339880 267625 6 5 0 -308.6615099493 -.0000000051 .000010595 .000004848 6202664 277994 7 6 0 -308.6615099501 -.0000000008 .000004940 .000000891 5893383 297554 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.2 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615099501 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.38 TOTAL CPU TIME = 164.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 216.0 SECONDS, CPU UTILIZATION IS 76.19% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 165.2 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 216.0 SECONDS, CPU UTILIZATION IS 76.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 173.1 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 226.0 SECONDS, CPU UTILIZATION IS 76.57% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.393203 -.122616 .022379 .412485 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -308.6615099501 -2.418959960E-03-8.655854506E-04 2.857523123E-03 8.492059588E-03-1.066596424E-03 -4.622841502E-05-3.199460990E-03 7.108962378E-04 2.771943719E-04 1.935325158E-04 1.448750880E-03-1.201408420E-03-2.754243299E-03-6.581854288E-04 2.065989747E-04 2.149522874E-03-7.724256240E-04 1.042212458E-03-4.264905111E-03 6.106605601E-05 -9.590999641E-04 1.084592957E-03-7.492251638E-04 2.824280895E-04-3.042569874E-04 -7.557095043E-04-2.753446164E-04 4.941916076E-04 6.975153885E-05-6.518173581E-05 -4.140999042E-04 3.769490716E-04 4.917536230E-04 5.384287467E-04 1.044938553E-03 1.713002981E-04-2.311517961E-03-9.089167485E-05-2.543702759E-04-2.918189638E-04 -1.268359717E-03-3.938061377E-04 8.353664124E-04-3.061958009E-04-1.551169410E-03 1.602771263E-03 1.082696962E-03 2.272785776E-03 5.313662510E-04 2.054702055E-03 8.049009261E-04 3.743095853E-05-3.165765648E-04-3.660088665E-03 -3.932033454E-01-1.226155886E-01 2.237924571E-02 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.520843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 173.2 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 226.0 SECONDS, CPU UTILIZATION IS 76.62% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 173.2 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 226.0 SECONDS, CPU UTILIZATION IS 76.64% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615089741 -308.6615089741 .001576130 .000000000 7566399 146844 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615276294 -.0000186554 .000403003 .000314681 7082822 215973 3 2 0 -308.6615298506 -.0000022212 .000354218 .000212175 6881426 232163 4 3 0 -308.6615305979 -.0000007473 .000137457 .000049290 6802132 238124 5 4 0 -308.6615307100 -.0000001121 .000076598 .000019869 6565116 255461 6 5 0 -308.6615307325 -.0000000225 .000012326 .000008306 6448293 262193 7 6 0 -308.6615307342 -.0000000017 .000003422 .000001184 6047144 286001 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.9 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 4.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615307342 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 34.07 TOTAL CPU TIME = 207.3 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 272.0 SECONDS, CPU UTILIZATION IS 76.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 207.9 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 272.0 SECONDS, CPU UTILIZATION IS 76.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 215.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 282.0 SECONDS, CPU UTILIZATION IS 76.51% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.396848 -.127469 .022816 .417442 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -308.6615307342 -6.336645851E-04-1.801298721E-03 2.849560280E-03 1.299537757E-03 6.640946318E-03 1.442427607E-04-2.828239770E-04-3.292514568E-03 1.809349957E-04 1.612070001E-03 2.186760112E-03-1.224460469E-03-2.457622283E-03-1.994222832E-03 1.796427931E-04 8.433619649E-04-6.805979155E-05 1.075361936E-03-2.526317136E-03-2.414504828E-03 -9.947330342E-04 8.596393986E-04-1.215584279E-03 2.796348059E-04-2.438885606E-04 -7.285780325E-04-2.783104105E-04 4.900721049E-04 5.231989335E-05-6.483993671E-05 -3.918075486E-04 4.101409438E-04 4.885778816E-04 6.849984432E-04 9.619545985E-04 1.658423362E-04-1.751820955E-03 1.070711766E-04-2.780716385E-04-3.125687242E-04 -1.243251738E-03-3.970659089E-04 8.955085197E-04-3.880960250E-04-1.542576364E-03 1.585727926E-03 1.100608533E-03 2.268861979E-03 4.546358872E-04 2.048738965E-03 8.084511483E-04-1.250382339E-04-3.624297257E-04-3.661053154E-03 -3.968483234E-01-1.274688707E-01 2.281591587E-02 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .062742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 215.9 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 282.0 SECONDS, CPU UTILIZATION IS 76.55% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 215.9 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 282.0 SECONDS, CPU UTILIZATION IS 76.56% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615341421 -308.6615341421 .001384834 .000000000 7567188 146849 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615449722 -.0000108301 .000330947 .000112930 7126080 215033 3 2 0 -308.6615459194 -.0000009472 .000210463 .000049842 6798954 239642 4 3 0 -308.6615460426 -.0000001232 .000012362 .000010027 6625668 252101 5 4 0 -308.6615460446 -.0000000020 .000011785 .000003862 6067408 287475 6 5 0 -308.6615460453 -.0000000006 .000004783 .000001022 5929479 295315 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.4 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615460453 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.59 TOTAL CPU TIME = 244.5 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 320.0 SECONDS, CPU UTILIZATION IS 76.41% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 245.1 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 320.0 SECONDS, CPU UTILIZATION IS 76.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 253.0 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 330.0 SECONDS, CPU UTILIZATION IS 76.66% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401185 -.125019 .021796 .420778 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -308.6615460453 -2.934431218E-04-5.743726489E-04 1.913891353E-03 1.035740245E-03-1.058649418E-03 2.363725726E-03-6.742678899E-04-7.570824217E-04-7.250244888E-04 8.152004431E-04 1.339500734E-03-1.100250801E-03-2.709457475E-03-9.553911180E-04 9.837785407E-05 2.029144070E-03-2.372150703E-04 1.164880373E-03-2.380506944E-03 1.064678032E-03 -1.879407726E-03 9.570650100E-04-1.028000901E-03 3.458290700E-04-2.349835501E-04 -7.472379857E-04-1.952014094E-04 4.845010667E-04 6.425852585E-05-6.978714462E-05 -3.578969828E-04 4.033770963E-04 5.783956451E-04 4.266244771E-04 1.170855026E-03 2.421014027E-04-2.094553924E-03-4.347473656E-05-2.575113726E-04-3.118454025E-04 -1.260705431E-03-3.961589420E-04 8.327033003E-04-3.235303887E-04-1.543966892E-03 1.595710485E-03 1.095773307E-03 2.273739903E-03 9.973221769E-04 2.211003317E-03 8.372909238E-04-1.170559860E-04-3.637859167E-04-3.650923476E-03 -4.011846432E-01-1.250187108E-01 2.179557800E-02 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .971530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 253.1 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 330.0 SECONDS, CPU UTILIZATION IS 76.69% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 253.1 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 330.0 SECONDS, CPU UTILIZATION IS 76.71% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615057961 -308.6615057961 .001268492 .000000000 7565904 146874 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615230740 -.0000172779 .000401389 .000271570 7055900 219346 3 2 0 -308.6615250991 -.0000020251 .000349852 .000203768 6852514 234442 4 3 0 -308.6615257842 -.0000006851 .000131918 .000049562 6772198 239958 5 4 0 -308.6615258865 -.0000001023 .000076126 .000017852 6548710 256681 6 5 0 -308.6615259075 -.0000000210 .000010637 .000006696 6404369 265787 7 6 0 -308.6615259087 -.0000000012 .000003940 .000001162 5982636 290261 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.7 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 4.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615259087 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.84 TOTAL CPU TIME = 287.0 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 376.0 SECONDS, CPU UTILIZATION IS 76.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 287.6 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 376.0 SECONDS, CPU UTILIZATION IS 76.49% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 295.5 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 386.0 SECONDS, CPU UTILIZATION IS 76.54% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405893 -.124094 .022779 .425050 $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -308.6615259087 -6.766784510E-04-3.150681017E-04 2.852972227E-03-1.277347949E-03-6.828654748E-04 1.214495296E-04 7.209174127E-03-2.272971150E-04 8.540267786E-05-3.058694257E-03 1.287507626E-03-1.151029810E-03-2.666085398E-03-2.121947019E-03 1.841666241E-04 1.060375972E-03 5.777789253E-05 1.070847007E-03-1.536688698E-03 1.753022839E-03 -9.646727348E-04 9.611869673E-04-1.051388172E-03 2.825321182E-04-2.492139090E-04 -7.407853545E-04-2.772130482E-04 5.000713972E-04 5.468024575E-05-6.277857298E-05 -5.371768190E-04 3.040100420E-04 4.935664203E-04-5.618081124E-04 3.402271185E-04 1.753782859E-04-2.100219265E-03-6.819695229E-05-2.602538957E-04-3.095130065E-04 -1.251206960E-03-4.030137301E-04 8.265211869E-04-3.155961787E-04-1.552067401E-03 1.588002982E-03 1.098498336E-03 2.276899840E-03 6.617189689E-04 2.125098967E-03 8.088075980E-04 1.663742619E-04-2.464717386E-04-3.680993136E-03 -4.058926831E-01-1.240944177E-01 2.277882122E-02 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.422229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 295.6 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 386.0 SECONDS, CPU UTILIZATION IS 76.57% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 295.6 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 386.0 SECONDS, CPU UTILIZATION IS 76.58% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615077708 -308.6615077708 .002067149 .000000000 7566928 146822 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615223050 -.0000145342 .000341621 .000145754 7085951 215349 3 2 0 -308.6615235278 -.0000012228 .000226274 .000104180 6801185 236093 4 3 0 -308.6615237321 -.0000002043 .000053064 .000043287 6723745 241539 5 4 0 -308.6615237591 -.0000000270 .000027600 .000016281 6402569 264003 6 5 0 -308.6615237652 -.0000000062 .000015126 .000008911 6189631 278093 7 6 0 -308.6615237665 -.0000000012 .000006651 .000001661 5972659 292688 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.2 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615237665 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.39 TOTAL CPU TIME = 329.0 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 430.0 SECONDS, CPU UTILIZATION IS 76.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 329.6 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 430.0 SECONDS, CPU UTILIZATION IS 76.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 337.5 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 444.0 SECONDS, CPU UTILIZATION IS 76.01% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.398555 -.121361 .022735 .417243 $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -308.6615237665 -3.952178759E-04-4.444384990E-04 2.836397592E-03 2.580922667E-03-3.753592144E-03 2.721281550E-05-3.359287007E-04 7.591391257E-03 3.088231401E-04-1.490920870E-04 -4.372841644E-04-1.210585622E-03-3.208013309E-03-7.394460049E-04 2.152342621E-04 2.350771123E-03-3.698400808E-04 1.041223787E-03-2.388868541E-03 4.236325819E-04 -9.784089526E-04 9.282717399E-04-1.071439422E-03 2.792902656E-04-2.313234292E-04 -7.368613032E-04-2.768666151E-04 4.682999600E-04 1.093752229E-06-6.661877009E-05 -5.560453937E-05 5.095866735E-04 4.821282879E-04-3.879786302E-04-2.267206878E-03 1.531548495E-04-2.095734765E-03-4.898513145E-05-2.630192304E-04-3.027792983E-04 -1.257319987E-03-3.980221288E-04 8.310096516E-04-3.234096321E-04-1.550159291E-03 1.594281100E-03 1.092156801E-03 2.275122299E-03 6.513822966E-04 2.103268459E-03 8.166804991E-04 1.456026348E-04-2.713062771E-04-3.691587188E-03 -3.985554627E-01-1.213614308E-01 2.273485370E-02 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.006856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 337.6 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 444.0 SECONDS, CPU UTILIZATION IS 76.03% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 337.6 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 444.0 SECONDS, CPU UTILIZATION IS 76.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615362168 -308.6615362168 .001676549 .000000000 7566368 146852 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615458798 -.0000096630 .000320963 .000123925 7087335 219803 3 2 0 -308.6615467426 -.0000008628 .000208910 .000044224 6747397 245990 4 3 0 -308.6615468593 -.0000001167 .000014389 .000008620 6575027 258133 5 4 0 -308.6615468614 -.0000000022 .000011817 .000003032 6011695 290041 6 5 0 -308.6615468620 -.0000000006 .000006078 .000001011 5888482 297099 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.2 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615468620 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.30 TOTAL CPU TIME = 365.9 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 478.0 SECONDS, CPU UTILIZATION IS 76.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 366.5 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 478.0 SECONDS, CPU UTILIZATION IS 76.68% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 374.4 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 490.0 SECONDS, CPU UTILIZATION IS 76.41% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400322 -.124795 .018352 .419724 $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -308.6615468620 -3.179542885E-04-5.925270624E-04 2.891465822E-03 1.220554291E-03-1.157507096E-03 -8.618908731E-04-8.509706171E-04-6.089123959E-04 2.062603768E-03 8.465889987E-04 1.327738082E-03-2.103141748E-03-2.717108805E-03-9.111967790E-04 3.398337498E-04 2.073007388E-03-2.579002681E-04 9.448760028E-04-2.417649128E-03 1.048955750E-03 -8.259684527E-04 9.612013095E-04-1.019252604E-03 3.625597038E-04-2.382426970E-04 -7.465883314E-04-2.818465913E-04 4.855552309E-04 6.201842642E-05 1.704467707E-05 -3.516415127E-04 4.059448469E-04 5.567701657E-04 4.206917517E-04 1.141553384E-03 -3.288929041E-04-2.056657140E-03-2.464860004E-05-2.535375349E-04-3.038295933E-04 -1.258403569E-03-3.976601688E-04 8.395810853E-04-3.320762798E-04-1.546113724E-03 1.588723423E-03 1.095790727E-03 2.272662037E-03 6.507024730E-04 2.095190937E-03 8.263511562E-04 1.674478283E-04-2.681791673E-04-3.675115086E-03 -4.003223212E-01-1.247950569E-01 1.835190999E-02 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.522604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 374.5 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 492.0 SECONDS, CPU UTILIZATION IS 76.12% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 374.6 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 492.0 SECONDS, CPU UTILIZATION IS 76.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6614917220 -308.6614917220 .001445502 .000000000 7565178 146885 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615077242 -.0000160022 .000382832 .000211495 7015735 221305 3 2 0 -308.6615093922 -.0000016680 .000305582 .000154427 6805443 238173 4 3 0 -308.6615098548 -.0000004626 .000086641 .000047899 6741879 241935 5 4 0 -308.6615099188 -.0000000640 .000075029 .000018034 6449197 262708 6 5 0 -308.6615099370 -.0000000182 .000013570 .000004063 6386235 266701 7 6 0 -308.6615099380 -.0000000010 .000004373 .000000861 5944380 290068 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.4 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615099380 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.53 TOTAL CPU TIME = 408.1 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 536.0 SECONDS, CPU UTILIZATION IS 76.14% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 408.7 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 536.0 SECONDS, CPU UTILIZATION IS 76.26% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 416.6 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 546.0 SECONDS, CPU UTILIZATION IS 76.30% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399629 -.127198 .022604 .419992 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -308.6615099380 -3.041040785E-04-5.201107495E-04 2.827764763E-03 5.814848239E-04-2.933654381E-04 1.150966164E-04-4.425991437E-03-1.617343692E-03 2.764752478E-04 8.865616827E-03 8.451275428E-04-1.354627619E-03-4.551048812E-03-1.102307945E-03 2.189118709E-04 2.935017214E-03-2.296832850E-04 1.032523967E-03-3.003158119E-03 5.565404274E-04 -9.656640370E-04 9.581131116E-04-1.030739985E-03 2.807784988E-04-2.705414646E-04 -7.023707668E-04-2.731035807E-04 4.330451805E-04-3.123836931E-04-6.931515930E-05 -2.498439538E-03 1.942276406E-03 5.375127861E-04 3.778994227E-04 1.199546665E-03 1.807794806E-04-2.061279229E-03-3.751879254E-05-2.610623584E-04-3.028752575E-04 -1.257926488E-03-3.957763555E-04 8.375244647E-04-3.312545966E-04-1.548865412E-03 1.594433726E-03 1.091744179E-03 2.273149975E-03 6.687214161E-04 2.087059998E-03 8.193309656E-04 1.655817441E-04-2.872897864E-04-3.693909648E-03 -3.996285157E-01-1.271982627E-01 2.260381572E-02 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.848753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .12 TOTAL CPU TIME = 416.7 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 548.0 SECONDS, CPU UTILIZATION IS 76.04% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 416.7 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 548.0 SECONDS, CPU UTILIZATION IS 76.05% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6614859235 -308.6614859235 .001253550 .000000000 7566707 146843 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615017358 -.0000158123 .000362462 .000197633 7017228 221400 3 2 0 -308.6615033367 -.0000016009 .000294633 .000123844 6783681 238574 4 3 0 -308.6615037587 -.0000004220 .000079242 .000044028 6731110 243319 5 4 0 -308.6615038163 -.0000000576 .000072626 .000018422 6469827 259956 6 5 0 -308.6615038336 -.0000000173 .000015155 .000003101 6365817 268353 7 6 0 -308.6615038346 -.0000000010 .000005498 .000000780 5895783 293411 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.3 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615038346 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.46 TOTAL CPU TIME = 450.2 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 590.0 SECONDS, CPU UTILIZATION IS 76.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 450.8 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 592.0 SECONDS, CPU UTILIZATION IS 76.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 458.7 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 602.0 SECONDS, CPU UTILIZATION IS 76.19% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403838 -.122405 .023004 .422607 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -308.6615038346 -2.883509480E-04-6.240852228E-04 2.830883298E-03 1.281529218E-03-2.643546437E-04 8.891323909E-05-7.489169852E-04-2.475462882E-03 2.131248914E-04 3.831589540E-04 9.570383519E-03-1.116329984E-03-3.789465725E-03-4.579854164E-03 1.757799905E-04 2.770985397E-03-9.153072468E-04 1.019459062E-03-2.952962407E-03 5.633958719E-04 -9.620263881E-04 9.485749301E-04-1.018736372E-03 2.812043621E-04-1.983224348E-04 -7.642248928E-04-2.795772405E-04 5.136974610E-04 5.012230978E-05-6.731809636E-05 1.126747837E-03-1.971614490E-03 4.401149239E-04 4.448380655E-05 1.142970105E-03 1.851658495E-04-2.038676234E-03-2.335628019E-05-2.632049615E-04-3.047738289E-04 -1.256408373E-03-3.969427813E-04 8.430364920E-04-3.361965456E-04-1.548008616E-03 1.592178518E-03 1.093291346E-03 2.273632214E-03 6.598813137E-04 2.091515758E-03 8.133983874E-04 1.571946337E-04-2.820777964E-04-3.688268149E-03 -4.038376592E-01-1.224051974E-01 2.300367377E-02 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.057350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 458.8 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 602.0 SECONDS, CPU UTILIZATION IS 76.21% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 458.8 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 602.0 SECONDS, CPU UTILIZATION IS 76.22% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615505757 -308.6615505757 .001922154 .000000000 7565778 146855 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615601912 -.0000096155 .000287801 .000105717 7074991 220863 3 2 0 -308.6615610421 -.0000008510 .000197539 .000043056 6731524 247763 4 3 0 -308.6615611547 -.0000001125 .000013281 .000008940 6571328 259306 5 4 0 -308.6615611568 -.0000000021 .000009899 .000003391 5967762 294099 6 5 0 -308.6615611571 -.0000000003 .000004757 .000001275 5844884 300519 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.9 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615611571 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.08 TOTAL CPU TIME = 486.9 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 638.0 SECONDS, CPU UTILIZATION IS 76.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 487.6 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 640.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 495.4 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 648.0 SECONDS, CPU UTILIZATION IS 76.45% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400400 -.124852 .019321 .419859 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -308.6615611571 -3.326891967E-04-5.902589857E-04 2.900293936E-03 1.186244757E-03-1.122221373E-03 2.024020918E-04-6.551043891E-04-6.918110831E-04-6.624613548E-04 6.476885144E-04 1.439346859E-03 6.438863439E-04-2.707888555E-03-9.689995501E-04-6.933888699E-04 2.047539437E-03-2.667265002E-04 1.185038938E-03-2.402935514E-03 1.076395410E-03 -1.067501381E-03 9.602835021E-04-1.018278002E-03 2.763431664E-04-2.352346595E-04 -7.496597846E-04-1.911531340E-04 4.876106332E-04 7.114716125E-05-3.720693880E-06 -3.060745336E-04 3.446988862E-04-2.851929650E-05 4.218988604E-04 1.169590583E-03 2.430417020E-04-2.051575670E-03-2.660277876E-05-2.605902656E-04-3.066678369E-04 -1.255140873E-03-3.974341623E-04 8.407734771E-04-3.326649763E-04-1.550089444E-03 1.590753040E-03 1.094059532E-03 2.273409141E-03 6.503025817E-04 2.093204179E-03 8.159583748E-04 1.650755491E-04-2.660787017E-04-3.685515093E-03 -4.004001141E-01-1.248521133E-01 1.932134802E-02 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.308409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 495.5 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 648.0 SECONDS, CPU UTILIZATION IS 76.47% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 495.5 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 648.0 SECONDS, CPU UTILIZATION IS 76.47% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615264797 -308.6615264797 .002129606 .000000000 7564808 146910 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615408306 -.0000143510 .000352921 .000159532 7011041 221172 3 2 0 -308.6615419970 -.0000011663 .000216849 .000048945 6714303 242500 4 3 0 -308.6615421693 -.0000001724 .000050976 .000028763 6632006 247375 5 4 0 -308.6615421901 -.0000000208 .000019598 .000011069 6355715 266653 6 5 0 -308.6615421943 -.0000000042 .000014875 .000007291 6079765 284098 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.9 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 4.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615421943 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 29.07 TOTAL CPU TIME = 524.6 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 686.0 SECONDS, CPU UTILIZATION IS 76.48% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 525.3 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 688.0 SECONDS, CPU UTILIZATION IS 76.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 533.1 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 700.0 SECONDS, CPU UTILIZATION IS 76.16% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.398062 -.123193 .022665 .417305 $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -308.6615421943 -3.294388735E-04-5.889129862E-04 2.838834106E-03 1.129006469E-03-8.723722464E-04 8.368265485E-05-6.776605295E-04-1.192836537E-03 2.153326743E-04-1.056141983E-03 2.855722208E-04-1.217708817E-03 5.946596734E-03-7.430504300E-04 5.665575169E-05 -6.529565370E-04 1.290777318E-03 1.113397018E-03-2.978204159E-03 1.200905092E-03 -9.469955141E-04 9.051593715E-04-1.042618740E-03 2.830906983E-04-1.103391413E-04 -8.751090090E-04-2.800667471E-04-3.182775337E-03-6.052432535E-04-5.466309631E-06 -2.363065943E-04 6.837780620E-04 4.923973367E-04 3.594220398E-04 1.160671162E-03 1.803245457E-04-2.054237690E-03-3.187994814E-05-2.635566512E-04-3.053503827E-04 -1.254999749E-03-3.972947747E-04 8.391357733E-04-3.325797565E-04-1.549047648E-03 1.592089878E-03 1.093688143E-03 2.273000539E-03 6.564951287E-04 2.099710671E-03 8.122833296E-04 1.555058327E-04-2.755000123E-04-3.688862192E-03 -3.980622494E-01-1.231928842E-01 2.266528499E-02 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .652734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 533.2 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 700.0 SECONDS, CPU UTILIZATION IS 76.17% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 533.3 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 700.0 SECONDS, CPU UTILIZATION IS 76.18% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615087695 -308.6615087695 .001247621 .000000000 7566085 146869 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615261601 -.0000173906 .000381257 .000321315 7000349 223502 3 2 0 -308.6615282646 -.0000021045 .000361641 .000212127 6801038 238591 4 3 0 -308.6615289806 -.0000007160 .000132693 .000052411 6741001 243667 5 4 0 -308.6615290870 -.0000001064 .000075652 .000021117 6545815 256221 6 5 0 -308.6615291079 -.0000000209 .000012301 .000008985 6382233 266851 7 6 0 -308.6615291088 -.0000000009 .000003879 .000001279 5973211 289742 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.5 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 4.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615291088 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.62 TOTAL CPU TIME = 566.9 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 742.0 SECONDS, CPU UTILIZATION IS 76.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 567.5 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 742.0 SECONDS, CPU UTILIZATION IS 76.49% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 575.4 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 752.0 SECONDS, CPU UTILIZATION IS 76.51% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.398141 -.128950 .022786 .419123 $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -308.6615291088 -3.591323624E-04-6.024745869E-04 2.844703278E-03 1.442165508E-03-2.179510792E-03 5.991848823E-05-1.904234663E-03-5.059227186E-04 2.424033595E-04 6.365307436E-04 -2.192104860E-03-1.260564456E-03-2.608072188E-03 6.752727272E-03 3.016586676E-04 2.758492349E-03-3.127530911E-03 9.982435524E-04-1.580093856E-03 1.884202616E-03 -9.672460447E-04 9.306343660E-04-1.009460363E-03 2.801527549E-04 3.637793418E-05 -9.394967875E-04-2.888133852E-04-1.645580788E-04-8.216248251E-04-5.631065493E-05 -4.813436158E-04 2.194821905E-04 4.854066954E-04 4.208337925E-04 1.189720721E-03 1.751231577E-04-2.054319076E-03-2.619823457E-05-2.660271333E-04-3.110172977E-04 -1.252005027E-03-3.991061325E-04 8.406300555E-04-3.309358193E-04-1.550167618E-03 1.587528557E-03 1.095992250E-03 2.273032850E-03 6.541836372E-04 2.111833052E-03 8.082826495E-04 1.553941927E-04-2.666931749E-04-3.680690029E-03 -3.981413381E-01-1.289496096E-01 2.278604420E-02 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.028569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 575.5 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 752.0 SECONDS, CPU UTILIZATION IS 76.53% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 575.5 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 752.0 SECONDS, CPU UTILIZATION IS 76.53% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615365066 -308.6615365066 .001718512 .000000000 7565057 146853 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615461330 -.0000096264 .000277197 .000128283 7060121 221040 3 2 0 -308.6615469922 -.0000008591 .000193951 .000042132 6691460 249226 4 3 0 -308.6615471085 -.0000001163 .000014354 .000009007 6511524 262088 5 4 0 -308.6615471107 -.0000000022 .000011036 .000003084 5947349 294365 6 5 0 -308.6615471116 -.0000000008 .000005956 .000001245 5833393 300887 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.9 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615471116 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.01 TOTAL CPU TIME = 603.5 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 792.0 SECONDS, CPU UTILIZATION IS 76.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 604.2 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 792.0 SECONDS, CPU UTILIZATION IS 76.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 612.0 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 802.0 SECONDS, CPU UTILIZATION IS 76.31% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400619 -.124939 .018342 .420050 $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -308.6615471116 -3.333452316E-04-5.813585339E-04 2.831210073E-03 1.172640623E-03-1.141566918E-03 -2.068873336E-05-7.342269686E-04-6.856191229E-04 3.585399817E-04 7.996448246E-04 1.304185083E-03-2.115142756E-03-2.858232313E-03-8.343937303E-04 2.031338511E-03 2.103514213E-03-3.176821369E-04 1.495176639E-04-2.379020526E-03 1.081294232E-03 -8.285808056E-04 9.624397993E-04-1.018601137E-03 3.646863711E-04-2.352591559E-04 -7.475096976E-04-2.076973195E-04 5.480449166E-04 7.302428875E-05-5.704713310E-04 -3.638731457E-04 3.939936278E-04 5.559964020E-04 4.278930399E-04 1.171161836E-03 2.648396104E-04-2.054803609E-03-2.884976602E-05-2.631923585E-04-3.067411793E-04 -1.254817063E-03-3.983761480E-04 8.397978536E-04-3.315862362E-04-1.549491479E-03 1.590959479E-03 1.093516004E-03 2.273098341E-03 6.631959570E-04 2.101177452E-03 8.118910193E-04 1.573714213E-04-2.763681822E-04-3.687477043E-03 -4.006189283E-01-1.249391455E-01 1.834232341E-02 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.522447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 612.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 802.0 SECONDS, CPU UTILIZATION IS 76.33% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 612.2 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 802.0 SECONDS, CPU UTILIZATION IS 76.33% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6614793031 -308.6614793031 .001278832 .000000000 7565192 146890 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6614966347 -.0000173315 .000392262 .000308812 7018469 220897 3 2 0 -308.6614986839 -.0000020492 .000355727 .000217565 6821670 236843 4 3 0 -308.6614993693 -.0000006854 .000129940 .000058428 6761823 240413 5 4 0 -308.6614994712 -.0000001018 .000078273 .000020401 6539592 257561 6 5 0 -308.6614994921 -.0000000210 .000011353 .000007846 6414451 264110 7 6 0 -308.6614994936 -.0000000015 .000003558 .000001059 6002662 287649 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.6 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 4.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6614994936 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.80 TOTAL CPU TIME = 646.0 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 846.0 SECONDS, CPU UTILIZATION IS 76.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 646.6 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 848.0 SECONDS, CPU UTILIZATION IS 76.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 654.5 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 858.0 SECONDS, CPU UTILIZATION IS 76.28% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400336 -.124100 .022746 .419746 $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -308.6614994936 -3.382224571E-04-5.884494489E-04 2.842578583E-03 1.267218022E-03-2.323510220E-03 5.973739889E-05-1.707044261E-03-4.006851944E-04 2.412411828E-04 1.668360981E-03 2.050780652E-03-1.222824827E-03-5.444234310E-03-2.271593894E-04 2.566008798E-04 9.689107656E-03-1.494497140E-04 9.291211887E-04-5.924635383E-03 1.110987504E-03 -9.112933272E-04 7.800990551E-04-1.117958592E-03 2.831003904E-04-1.224334840E-03 -1.587715601E-03-2.785411512E-04 3.030151185E-04 3.621834677E-04-5.403959419E-05 -3.572524732E-04 3.681137430E-04 4.893799211E-04 4.141371472E-04 1.178614707E-03 1.765891471E-04-2.053955974E-03-2.539374972E-05-2.647293540E-04-3.111152799E-04 -1.251966721E-03-3.979954137E-04 8.408669482E-04-3.318816893E-04-1.550399214E-03 1.587864341E-03 1.095519825E-03 2.271301030E-03 6.540218008E-04 2.108124498E-03 8.097691612E-04 1.561039038E-04-2.701540762E-04-3.679596001E-03 -4.003357941E-01-1.240998976E-01 2.274622692E-02 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.558352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 654.6 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 858.0 SECONDS, CPU UTILIZATION IS 76.29% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 654.6 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 858.0 SECONDS, CPU UTILIZATION IS 76.30% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615018821 -308.6615018821 .001849821 .000000000 7565526 146882 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615162892 -.0000144071 .000346955 .000103778 7031866 219379 3 2 0 -308.6615174854 -.0000011962 .000219067 .000100872 6738482 240098 4 3 0 -308.6615176767 -.0000001913 .000044210 .000040896 6650756 246253 5 4 0 -308.6615177002 -.0000000235 .000024966 .000016434 6362811 265793 6 5 0 -308.6615177059 -.0000000057 .000014498 .000008547 6142601 281444 7 6 0 -308.6615177075 -.0000000016 .000005747 .000001546 5944690 295044 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.0 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615177075 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.15 TOTAL CPU TIME = 687.8 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 902.0 SECONDS, CPU UTILIZATION IS 76.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 688.4 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 902.0 SECONDS, CPU UTILIZATION IS 76.32% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 696.3 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 912.0 SECONDS, CPU UTILIZATION IS 76.34% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.398600 -.120518 .022871 .417048 $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -308.6615177075 -3.159062689E-04-6.290956282E-04 2.828347885E-03 6.512309611E-04-9.342571875E-04 9.827002747E-05-4.089722474E-04-8.155304024E-04 2.149747167E-04 8.068495372E-04 6.772149813E-04-1.233324361E-03-1.171226335E-03-3.762636988E-03 1.342307933E-04 2.247398468E-03 8.379737862E-03 1.150832763E-03-3.287068124E-03-6.745532688E-04 -9.628663817E-04 1.265901030E-03-9.116869317E-04 2.758411058E-04-1.101544006E-03 -4.336696598E-03-2.999737798E-04 3.763805850E-04 1.793650804E-04-6.065139506E-05 -3.907091923E-04 3.499914273E-04 4.871246523E-04 4.303101202E-04 1.180786292E-03 1.773004735E-04-2.041457586E-03-2.836910506E-05-2.651412171E-04-3.076673165E-04 -1.254657401E-03-4.013204311E-04 8.406942607E-04-3.278417847E-04-1.548872030E-03 1.590041340E-03 1.096740998E-03 2.278741278E-03 6.622254527E-04 2.094517359E-03 8.140488795E-04 1.535193198E-04-2.830287050E-04-3.687562980E-03 -3.985997781E-01-1.205178465E-01 2.287145453E-02 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .044053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 696.4 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 912.0 SECONDS, CPU UTILIZATION IS 76.36% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 696.4 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 912.0 SECONDS, CPU UTILIZATION IS 76.36% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615279073 -308.6615279073 .001911637 .000000000 7565831 146855 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615374952 -.0000095879 .000281648 .000119590 7070005 221044 3 2 0 -308.6615383441 -.0000008489 .000200147 .000039931 6723535 247680 4 3 0 -308.6615384562 -.0000001122 .000012646 .000007848 6556153 259165 5 4 0 -308.6615384583 -.0000000020 .000008761 .000003632 5999537 290695 6 5 0 -308.6615384591 -.0000000008 .000006553 .000000892 5843133 299851 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.0 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615384591 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.18 TOTAL CPU TIME = 724.6 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 950.0 SECONDS, CPU UTILIZATION IS 76.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 725.2 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 950.0 SECONDS, CPU UTILIZATION IS 76.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 733.1 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 962.0 SECONDS, CPU UTILIZATION IS 76.20% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400485 -.125084 .019327 .420009 $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -308.6615384591 -3.319740347E-04-5.803706936E-04 2.925818379E-03 1.162554143E-03-1.091555311E-03 2.002399036E-04-6.939045489E-04-7.063851311E-04 1.179990025E-04 7.696407543E-04 1.306751725E-03-1.082271972E-03-2.641330027E-03-9.841196966E-04-6.968717475E-04 1.931825854E-03-1.511876020E-04 2.916156323E-03-2.371737351E-03 1.055790867E-03 -1.861263205E-03 9.708124744E-04-1.015390054E-03 3.438120998E-04-2.387498167E-04 -7.653930048E-04-7.894935471E-04 4.880744497E-04 5.889583257E-05-1.706357792E-06 -3.599169554E-04 4.020160258E-04 5.705168209E-04 4.244084393E-04 1.171512989E-03 1.725472187E-04-2.053008312E-03-2.911267612E-05-2.656540755E-04-3.055764137E-04 -1.255162534E-03-3.971086789E-04 8.396577555E-04-3.319694007E-04-1.548057617E-03 1.590137354E-03 1.093814584E-03 2.273792254E-03 6.442262062E-04 2.091942988E-03 8.114102100E-04 1.748600259E-04-2.700789066E-04-3.689865010E-03 -4.004851363E-01-1.250841674E-01 1.932673286E-02 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.041967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 733.2 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 962.0 SECONDS, CPU UTILIZATION IS 76.22% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 733.2 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 962.0 SECONDS, CPU UTILIZATION IS 76.22% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615236901 -308.6615236901 .001403235 .000000000 7566024 146854 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615395875 -.0000158974 .000390824 .000214579 7074793 216876 3 2 0 -308.6615412464 -.0000016590 .000306135 .000167568 6836864 234305 4 3 0 -308.6615417169 -.0000004705 .000087239 .000048504 6755818 240159 5 4 0 -308.6615417810 -.0000000641 .000074858 .000017600 6500501 257916 6 5 0 -308.6615417988 -.0000000178 .000014234 .000004444 6394818 265799 7 6 0 -308.6615417997 -.0000000009 .000005456 .000000972 5980904 287827 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.6 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 4.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615417997 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.77 TOTAL CPU TIME = 767.0 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 1006.0 SECONDS, CPU UTILIZATION IS 76.24% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 767.6 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 1006.0 SECONDS, CPU UTILIZATION IS 76.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.83 TOTAL CPU TIME = 775.5 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1016.0 SECONDS, CPU UTILIZATION IS 76.33% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403981 -.127775 .022696 .424314 $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -308.6615417997 -3.967152412E-04-9.347750339E-04 2.826220316E-03-6.955029996E-04-1.216068326E-03 1.079602315E-04 1.533182798E-04-6.836643168E-04 2.077604804E-04 1.844604576E-04 7.869117415E-04-1.217285507E-03-3.291014130E-03-1.045127412E-04 2.293838173E-04 -1.595874990E-03-1.150085053E-03 1.085818986E-03 5.720882234E-03 5.812776832E-04 -1.106583792E-03-1.123141983E-03 4.978239068E-04 3.424999999E-04-2.830567085E-04 -7.193693067E-04-2.754213027E-04 4.752563563E-04 9.937939044E-05-6.149863181E-05 -3.632635846E-04 3.917141752E-04 4.886903532E-04 3.909087572E-04 1.216217867E-03 1.808130852E-04-2.050732117E-03-4.984338648E-05-2.615862566E-04-3.079054671E-04 -1.254879459E-03-4.001781072E-04 8.444389980E-04-3.337356071E-04-1.548125486E-03 1.586884338E-03 1.093958808E-03 2.275807091E-03 6.353246232E-04 2.079203776E-03 8.161344173E-04 1.157331746E-04-2.995541171E-04-3.690409693E-03 -4.039814822E-01-1.277745190E-01 2.269623783E-02 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.977526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 775.6 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1016.0 SECONDS, CPU UTILIZATION IS 76.34% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 775.6 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1016.0 SECONDS, CPU UTILIZATION IS 76.34% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6614891922 -308.6614891922 .001804424 .000000000 7565718 146875 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615051032 -.0000159109 .000385515 .000175714 7073419 216445 3 2 0 -308.6615066965 -.0000015933 .000291629 .000132017 6850470 232637 4 3 0 -308.6615071251 -.0000004286 .000078943 .000046141 6772774 238490 5 4 0 -308.6615071840 -.0000000589 .000072915 .000019901 6489122 258699 6 5 0 -308.6615072019 -.0000000179 .000014798 .000003594 6410855 264082 7 6 0 -308.6615072024 -.0000000005 .000005993 .000000839 5946477 288948 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 33.7 SECONDS ( 4.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615072024 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 33.84 TOTAL CPU TIME = 809.5 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1060.0 SECONDS, CPU UTILIZATION IS 76.37% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 810.1 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1062.0 SECONDS, CPU UTILIZATION IS 76.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 818.0 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 1072.0 SECONDS, CPU UTILIZATION IS 76.30% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405177 -.125290 .022943 .424727 $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -308.6615072024 -3.780592151E-04-6.089746723E-04 2.835153410E-03 1.817285435E-04-4.488196480E-03 7.195312294E-05-3.909032443E-05-1.341439440E-03 1.968589116E-04 2.686438866E-04 8.275221843E-04-1.215801557E-03-2.585176424E-03-1.213104816E-04 2.117615918E-04 2.076884862E-03-1.994372355E-03 1.030912454E-03-2.983962389E-03 9.130240204E-03 -8.536246291E-04 2.538732553E-03-3.508340103E-03 2.116294414E-04-6.131584118E-04 -7.726872329E-04-2.718889997E-04 5.268487050E-04 2.630130688E-05-6.695057021E-05 -3.727408597E-04 4.041036878E-04 4.896298054E-04 4.644006417E-04 1.153401505E-03 1.756938942E-04-2.052612753E-03-2.501644221E-05-2.596996389E-04-3.078495865E-04 -1.252939069E-03-3.889517944E-04 8.406691468E-04-3.439334441E-04-1.549062695E-03 1.590564292E-03 1.091495425E-03 2.260686478E-03 6.734535098E-04 2.097791843E-03 8.101882951E-04 1.707238215E-04-2.736464370E-04-3.688487520E-03 -4.051773921E-01-1.252902164E-01 2.294324977E-02 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .081054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 818.1 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 1072.0 SECONDS, CPU UTILIZATION IS 76.31% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 818.1 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 1072.0 SECONDS, CPU UTILIZATION IS 76.32% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615480907 -308.6615480907 .001581200 .000000000 7566692 146854 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615577236 -.0000096329 .000330212 .000095406 7094039 217923 3 2 0 -308.6615585841 -.0000008605 .000213640 .000045162 6749881 245106 4 3 0 -308.6615587004 -.0000001164 .000014545 .000008797 6570956 257617 5 4 0 -308.6615587025 -.0000000021 .000014164 .000003220 5979684 292587 6 5 0 -308.6615587029 -.0000000004 .000004557 .000001278 5876381 298337 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.1 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615587029 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.28 TOTAL CPU TIME = 846.4 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 1108.0 SECONDS, CPU UTILIZATION IS 76.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 847.0 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 1112.0 SECONDS, CPU UTILIZATION IS 76.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 854.9 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 1118.0 SECONDS, CPU UTILIZATION IS 76.47% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400338 -.124777 .018551 .419743 $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -308.6615587029 -3.290453216E-04-5.675635538E-04 2.908204168E-03 1.173779500E-03-1.151812564E-03 -8.320432608E-04-7.181522963E-04-7.119471562E-04 3.593244432E-04 7.832984456E-04 1.335446688E-03-1.322417043E-03-2.693118990E-03-9.348543659E-04 3.379610130E-04 2.109413128E-03-2.487292121E-04 1.504516699E-04-2.545752733E-03 1.178916901E-03 8.798566260E-04 1.017547054E-03-1.081164925E-03-2.204996304E-04-2.416563791E-04 -7.486073006E-04-2.101733153E-04 4.878354721E-04 6.152341110E-05 2.183171089E-05 -3.606609477E-04 4.032514258E-04 4.851152585E-04 4.276226139E-04 1.169226014E-03 2.542040352E-04-2.055466416E-03-3.271641523E-05-2.728956166E-04-3.074960849E-04 -1.258366806E-03-3.912077528E-04 8.401103105E-04-3.327769238E-04-1.545616174E-03 1.592118566E-03 1.099465450E-03 2.276504766E-03 6.619208982E-04 2.098608720E-03 8.101309959E-04 1.577031782E-04-2.778993873E-04-3.688731894E-03 -4.003379927E-01-1.247770698E-01 1.855102893E-02 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.384618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 855.0 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 1122.0 SECONDS, CPU UTILIZATION IS 76.20% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 855.0 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 1122.0 SECONDS, CPU UTILIZATION IS 76.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615342265 -308.6615342265 .000909892 .000000000 7566313 146854 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615371121 -.0000028856 .000311751 .000077996 6849306 231904 3 2 0 -308.6615373476 -.0000002355 .000124031 .000039198 6652683 247079 4 3 0 -308.6615374006 -.0000000530 .000029035 .000003764 6463174 257926 5 4 0 -308.6615374023 -.0000000018 .000008051 .000003143 6113223 278985 6 5 0 -308.6615374027 -.0000000004 .000002537 .000001153 5770330 298051 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.0 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615374027 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.16 TOTAL CPU TIME = 883.2 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 1158.0 SECONDS, CPU UTILIZATION IS 76.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 883.8 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 1160.0 SECONDS, CPU UTILIZATION IS 76.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 891.7 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 1170.0 SECONDS, CPU UTILIZATION IS 76.21% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400283 -.122467 .022930 .419226 $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -308.6615374027 -3.326037482E-04-5.753414304E-04 2.836282686E-03 1.292933354E-03-1.220597518E-03 8.000041880E-05-7.162912035E-04-7.314588628E-04 2.220786072E-04 7.832446299E-04 1.322408122E-03-1.219682143E-03-2.766741137E-03-9.625090676E-04 2.044904068E-04 1.868992486E-03 5.506396736E-05 1.058602259E-03-4.510721188E-03 2.645070761E-03 -9.019078069E-04 3.218889585E-03-2.703458488E-03 2.097486035E-04-2.259538881E-04 -7.533293127E-04-2.784770607E-04 4.743444768E-04 7.671664757E-05-6.405474611E-05 -3.608852232E-04 4.040941062E-04 4.886557047E-04 4.287465104E-04 1.166381326E-03 1.770429986E-04-2.077508798E-03-4.284161234E-05-2.645760820E-04-3.145491569E-04 -1.258284342E-03-3.973536329E-04 8.411496115E-04-3.358187959E-04-1.548661322E-03 1.573411134E-03 1.085626566E-03 2.273229452E-03 6.627085385E-04 2.101830104E-03 8.121991024E-04 1.608340154E-04-2.735521693E-04-3.687617445E-03 -4.002830742E-01-1.224671974E-01 2.293045896E-02 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.487682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 891.8 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 1170.0 SECONDS, CPU UTILIZATION IS 76.22% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 891.8 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 1170.0 SECONDS, CPU UTILIZATION IS 76.23% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615518947 -308.6615518947 .000996408 .000000000 7566073 146874 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615552822 -.0000033875 .000351408 .000091610 6875107 230641 3 2 0 -308.6615555690 -.0000002868 .000113649 .000042601 6687168 244651 4 3 0 -308.6615556367 -.0000000677 .000035673 .000004702 6487020 255998 5 4 0 -308.6615556391 -.0000000024 .000008922 .000003514 6154393 276739 6 5 0 -308.6615556394 -.0000000002 .000002515 .000001173 5799134 296817 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.1 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615556394 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.28 TOTAL CPU TIME = 920.1 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 1208.0 SECONDS, CPU UTILIZATION IS 76.17% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 920.8 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 1208.0 SECONDS, CPU UTILIZATION IS 76.22% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 928.6 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 1218.0 SECONDS, CPU UTILIZATION IS 76.24% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.397407 -.125533 .022690 .417380 $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -308.6615556394 -3.179749523E-04-5.764602574E-04 2.838266134E-03 1.436772844E-03-1.312850039E-03 7.311494458E-05-7.507209047E-04-7.524125965E-04 2.197292514E-04 7.720202597E-04 1.333699927E-03-1.219081641E-03-2.734438943E-03-9.227534424E-04 2.014660804E-04 1.952285332E-03-1.466471210E-04 1.050587026E-03-8.919826944E-04-1.377497237E-03 -1.031478128E-03-6.774842012E-04 1.540165583E-03 3.546525123E-04-2.317898394E-04 -7.347084642E-04-2.762784808E-04 4.813449862E-04 6.719020130E-05-6.428127790E-05 -3.593428533E-04 4.029001446E-04 4.890933771E-04 4.363519965E-04 1.160178089E-03 1.766235921E-04-2.051841777E-03-2.846186866E-05-2.658328991E-04-3.099452855E-04 -1.253612728E-03-4.035011648E-04 8.415383899E-04-3.247059420E-04-1.548892903E-03 1.586327368E-03 1.099697751E-03 2.280636295E-03 6.599701004E-04 2.100508471E-03 8.116211783E-04 1.589101730E-04-2.742304704E-04-3.686443897E-03 -3.974071866E-01-1.255325363E-01 2.269002551E-02 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .137462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 928.7 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 1218.0 SECONDS, CPU UTILIZATION IS 76.25% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 928.8 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 1218.0 SECONDS, CPU UTILIZATION IS 76.25% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615520313 -308.6615520313 .000726909 .000000000 7566224 146857 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615535855 -.0000015542 .000209645 .000064970 6859154 233728 3 2 0 -308.6615537792 -.0000001936 .000123134 .000031497 6552875 257281 4 3 0 -308.6615538197 -.0000000405 .000009873 .000003466 6482944 263375 5 4 0 -308.6615538203 -.0000000006 .000003186 .000002231 5832315 297282 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.6 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615538203 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.75 TOTAL CPU TIME = 952.5 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 1250.0 SECONDS, CPU UTILIZATION IS 76.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 953.1 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 1250.0 SECONDS, CPU UTILIZATION IS 76.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 961.0 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 1260.0 SECONDS, CPU UTILIZATION IS 76.27% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400179 -.125100 .026355 .420105 $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -308.6615538203 -3.329546451E-04-5.816357145E-04 2.786874472E-03 1.169226757E-03-1.121724399E-03 1.477229829E-04-7.144013640E-04-7.010795082E-04 3.020870268E-04 7.839471109E-04 1.334641813E-03-1.224105949E-03-2.708663880E-03-9.341245674E-04 2.855119271E-04 2.055708057E-03-2.572256741E-04 1.110389755E-03-2.337994499E-03 9.985933697E-04 -1.466886635E-03 8.837753394E-04-9.366935787E-04 6.111614661E-04-2.396875403E-04 -7.452649058E-04-3.291727245E-04 4.843788095E-04 6.430347979E-05-6.367206997E-05 -3.612857628E-04 4.036607389E-04 4.756905137E-04 4.246807547E-04 1.172084357E-03 1.770050387E-04-2.055019491E-03-2.910197167E-05-2.565584853E-04-3.147243037E-04 -1.256464409E-03-4.029271256E-04 8.405108617E-04-3.314544953E-04-1.553797516E-03 1.600361986E-03 1.094761433E-03 2.273483473E-03 6.699627561E-04 2.106665632E-03 8.131439845E-04 1.521790509E-04-2.799415987E-04-3.685950134E-03 -4.001788734E-01-1.251004902E-01 2.635499185E-02 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.107771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 961.1 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 1260.0 SECONDS, CPU UTILIZATION IS 76.28% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 961.2 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 1260.0 SECONDS, CPU UTILIZATION IS 76.28% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615543644 -308.6615543644 .000733667 .000000000 7566096 146876 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615555915 -.0000012272 .000171536 .000034780 6735566 241785 3 2 0 -308.6615556897 -.0000000982 .000097216 .000015134 6473618 260042 4 3 0 -308.6615557063 -.0000000166 .000012369 .000005047 6332918 268139 5 4 0 -308.6615557070 -.0000000007 .000005140 .000001646 5864304 295554 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.5 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615557070 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.61 TOTAL CPU TIME = 984.8 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1294.0 SECONDS, CPU UTILIZATION IS 76.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 985.4 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1294.0 SECONDS, CPU UTILIZATION IS 76.15% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 993.2 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1304.0 SECONDS, CPU UTILIZATION IS 76.17% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399232 -.126394 .022798 .419383 $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -308.6615557070 -3.294566273E-04-5.943881331E-04 2.835999267E-03 1.102904930E-03-1.124240620E-03 8.647398114E-05-7.269646980E-04-6.920995016E-04 2.210935841E-04 7.514526518E-04 1.372528917E-03-1.216328944E-03-2.583440301E-03-6.578664798E-04 2.052543377E-04 1.058823163E-03-1.094664235E-03 1.045540079E-03-2.449218870E-03 6.993782209E-04 -9.680748920E-04 9.723911429E-04-1.011296910E-03 2.798433266E-04 7.542650853E-04 1.598099626E-04-2.777935358E-04 4.961158051E-04 5.646938014E-05-6.582659291E-05 -3.569814566E-04 4.149152362E-04 4.890947171E-04 4.252602409E-04 1.171262647E-03 1.767517473E-04-2.053459207E-03-2.985950296E-05-2.643449839E-04-3.068253699E-04 -1.254751714E-03-3.981666024E-04 8.394907796E-04-3.312693653E-04-1.549308176E-03 1.591010695E-03 1.094361323E-03 2.274091497E-03 6.588267067E-04 2.099300885E-03 8.130504926E-04 1.558053283E-04-2.775901088E-04-3.687349302E-03 -3.992324282E-01-1.263940523E-01 2.279819148E-02 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.498742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 993.3 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1304.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 993.4 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1304.0 SECONDS, CPU UTILIZATION IS 76.18% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615417447 -308.6615417447 .001718948 .000000000 7566011 146875 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615467309 -.0000049862 .000438767 .000104741 6774506 239262 3 2 0 -308.6615471576 -.0000004267 .000196934 .000050545 6656174 247291 4 3 0 -308.6615472581 -.0000001006 .000048106 .000008620 6484994 257239 5 4 0 -308.6615472614 -.0000000033 .000011476 .000005175 6155388 278591 6 5 0 -308.6615472619 -.0000000005 .000003471 .000001825 5794529 298500 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.9 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615472619 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.08 TOTAL CPU TIME = 1021.5 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1340.0 SECONDS, CPU UTILIZATION IS 76.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1022.1 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1340.0 SECONDS, CPU UTILIZATION IS 76.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1030.0 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1350.0 SECONDS, CPU UTILIZATION IS 76.29% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402195 -.128088 .022693 .422709 $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -308.6615472619 -3.295637276E-04-5.833806778E-04 2.836619575E-03 1.158652859E-03-1.099964459E-03 8.239111087E-05-7.108500876E-04-6.893915496E-04 2.210668777E-04 8.300371168E-04 1.316922458E-03-1.221881798E-03-2.841036711E-03-1.122862477E-03 2.010431905E-04 1.230462282E-03-3.732800507E-03 1.023343468E-03-2.378205007E-03 1.046010652E-03 -9.665051743E-04 9.536323330E-04-1.006258775E-03 2.821267348E-04 6.501158825E-04 2.933085219E-03-2.484625407E-04 4.913700010E-04 7.562701390E-05-6.359553913E-05 -3.653492566E-04 3.920108614E-04 4.887937537E-04 4.235594770E-04 1.170357905E-03 1.772451789E-04-2.054796144E-03-3.005324448E-05-2.641858081E-04-3.066006080E-04 -1.254869370E-03-3.977082139E-04 8.393852373E-04-3.316265811E-04-1.549308467E-03 1.591253004E-03 1.094101865E-03 2.273550923E-03 6.600121791E-04 2.099759888E-03 8.128363781E-04 1.579211690E-04-2.766682215E-04-3.687369649E-03 -4.021953012E-01-1.280877930E-01 2.269301381E-02 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .058320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1030.1 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1352.0 SECONDS, CPU UTILIZATION IS 76.19% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1030.1 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1352.0 SECONDS, CPU UTILIZATION IS 76.19% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615576308 -308.6615576308 .000716829 .000000000 7566198 146853 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615591477 -.0000015169 .000209006 .000065335 6807206 243605 3 2 0 -308.6615593431 -.0000001954 .000124501 .000030727 6437089 268666 4 3 0 -308.6615593853 -.0000000422 .000008997 .000003366 6378713 272814 5 4 0 -308.6615593859 -.0000000006 .000004984 .000001407 5686963 307938 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.1 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615593859 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.19 TOTAL CPU TIME = 1053.3 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1382.0 SECONDS, CPU UTILIZATION IS 76.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1053.9 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1382.0 SECONDS, CPU UTILIZATION IS 76.26% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.83 TOTAL CPU TIME = 1061.8 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1392.0 SECONDS, CPU UTILIZATION IS 76.28% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400341 -.124976 .026523 .420233 $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -308.6615593859 -3.317490477E-04-5.812242785E-04 2.836109316E-03 1.170598252E-03-1.119776526E-03 1.648708649E-04-7.172421974E-04-6.988044647E-04 2.161654318E-04 7.884372626E-04 1.331307056E-03-1.133640034E-03-2.713350016E-03-9.436892095E-04 2.713731272E-04 2.047922021E-03-2.819497046E-04 5.355126086E-04-2.404047302E-03 1.077585249E-03 -8.976324686E-04 9.590555056E-04-1.017218518E-03 2.290369230E-04-2.365655344E-04 -7.095941655E-04 5.638620729E-05 4.834184315E-04 6.584962096E-05-1.182209968E-04 -3.608917316E-04 4.026444213E-04 4.887150165E-04 4.240766006E-04 1.171974391E-03 1.637533208E-04-2.054738972E-03-2.894113708E-05-2.650649913E-04-3.072677835E-04 -1.255092372E-03-3.974165542E-04 8.399068042E-04-3.317810913E-04-1.549029237E-03 1.591477525E-03 1.093999661E-03 2.273640566E-03 6.607858010E-04 2.100922350E-03 8.128770292E-04 1.601743782E-04-2.762112817E-04-3.687436131E-03 -4.003409293E-01-1.249761546E-01 2.652302982E-02 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.286763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1061.9 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1392.0 SECONDS, CPU UTILIZATION IS 76.29% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1061.9 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1392.0 SECONDS, CPU UTILIZATION IS 76.29% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615288792 -308.6615288792 .001779276 .000000000 7565847 146896 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615339920 -.0000051129 .000454736 .000109238 6773959 239679 3 2 0 -308.6615344312 -.0000004391 .000207198 .000052757 6658779 247408 4 3 0 -308.6615345357 -.0000001045 .000049320 .000009207 6487936 257154 5 4 0 -308.6615345394 -.0000000037 .000011630 .000005087 6180746 277679 6 5 0 -308.6615345404 -.0000000010 .000003748 .000001688 5820283 297056 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.0 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615345404 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.12 TOTAL CPU TIME = 1090.1 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1428.0 SECONDS, CPU UTILIZATION IS 76.33% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .62 TOTAL CPU TIME = 1090.7 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1432.0 SECONDS, CPU UTILIZATION IS 76.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1098.5 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1442.0 SECONDS, CPU UTILIZATION IS 76.18% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403877 -.126186 .022916 .423751 $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -308.6615345404 -3.319441708E-04-5.802112288E-04 2.836286261E-03 1.177724031E-03-1.113394010E-03 8.294957820E-05-7.011839709E-04-7.167819703E-04 2.220978537E-04 7.327959356E-04 1.363069009E-03-1.216508661E-03-6.261689909E-03-1.568871417E-03 2.579024747E-04 1.872120869E-03-3.611620245E-04 1.051316150E-03-2.414454784E-03 1.115757854E-03 -9.616768866E-04 9.499925589E-04-1.021638141E-03 2.811766752E-04-2.272886653E-04 -7.399656345E-04-2.785679534E-04 4.244995318E-03 7.550379668E-04-1.274695955E-04 -3.502897882E-04 3.959125240E-04 4.875517418E-04 4.197944409E-04 1.171343782E-03 1.771506765E-04-2.055153127E-03-2.930962976E-05-2.641270039E-04-3.064728715E-04 -1.254974728E-03-3.972629630E-04 8.393160722E-04-3.321102617E-04-1.549314058E-03 1.591468865E-03 1.093831143E-03 2.273045857E-03 6.611753962E-04 2.100019263E-03 8.129426856E-04 1.590937980E-04-2.765524948E-04-3.687492833E-03 -4.038773096E-01-1.261858647E-01 2.291571686E-02 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.102885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1098.6 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1442.0 SECONDS, CPU UTILIZATION IS 76.19% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1098.7 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1442.0 SECONDS, CPU UTILIZATION IS 76.19% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615520834 -308.6615520834 .000632834 .000000000 7566220 146862 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615531466 -.0000010632 .000161549 .000032963 6707608 245457 3 2 0 -308.6615532305 -.0000000839 .000095913 .000017934 6421480 262993 4 3 0 -308.6615532438 -.0000000132 .000010408 .000005142 6317525 269792 5 4 0 -308.6615532445 -.0000000007 .000003592 .000001725 5862176 295064 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.3 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615532445 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.45 TOTAL CPU TIME = 1122.1 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1472.0 SECONDS, CPU UTILIZATION IS 76.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1122.8 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1472.0 SECONDS, CPU UTILIZATION IS 76.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.83 TOTAL CPU TIME = 1130.6 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1482.0 SECONDS, CPU UTILIZATION IS 76.29% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401551 -.123322 .022768 .420678 $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -308.6615532445 -3.327733474E-04-5.801182709E-04 2.836918687E-03 1.174510598E-03-1.129491702E-03 8.289082142E-05-7.273480389E-04-7.624035715E-04 2.186317423E-04 4.101695421E-04 1.320636016E-03-1.212514431E-03-3.366764194E-03-1.824935391E-03 2.092935004E-04 2.348961814E-03-1.373039635E-04 1.042352830E-03-2.371875327E-03 1.033505034E-03 -9.674526867E-04 9.727931087E-04-1.015461782E-03 2.808493386E-04-2.462338779E-04 -7.351562245E-04-2.758403025E-04 1.192045556E-03 9.439694007E-04-7.009294113E-05 -3.523196881E-04 4.147754553E-04 4.898833556E-04 4.083940486E-04 1.168251005E-03 1.773362614E-04-2.054528614E-03-2.883916528E-05-2.644306309E-04-3.070354683E-04 -1.255006737E-03-3.978294542E-04 8.397734541E-04-3.313712017E-04-1.549264675E-03 1.590821884E-03 1.094116525E-03 2.273785826E-03 6.616073461E-04 2.100482381E-03 8.123595409E-04 1.598012030E-04-2.756478080E-04-3.686876782E-03 -4.015513256E-01-1.233223500E-01 2.276824821E-02 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.064512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1130.7 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1482.0 SECONDS, CPU UTILIZATION IS 76.30% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1130.8 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1482.0 SECONDS, CPU UTILIZATION IS 76.30% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615555099 -308.6615555099 .000721521 .000000000 7566080 146855 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615570182 -.0000015083 .000208269 .000060493 6815961 240318 3 2 0 -308.6615572078 -.0000001896 .000121527 .000028111 6432722 265299 4 3 0 -308.6615572475 -.0000000397 .000008981 .000003266 6374074 269863 5 4 0 -308.6615572482 -.0000000007 .000004975 .000001044 5671621 308056 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.1 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615572482 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.25 TOTAL CPU TIME = 1154.0 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1514.0 SECONDS, CPU UTILIZATION IS 76.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1154.7 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1514.0 SECONDS, CPU UTILIZATION IS 76.26% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.87 TOTAL CPU TIME = 1162.5 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1524.0 SECONDS, CPU UTILIZATION IS 76.28% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400280 -.125004 .026713 .420194 $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -308.6615572482 -3.323238657E-04-5.801554489E-04 2.826493790E-03 1.166648668E-03-1.119150000E-03 7.766441470E-05-7.152887398E-04-7.019465297E-04 3.019548112E-04 7.806665809E-04 1.332319396E-03-1.158935434E-03-2.661818395E-03-9.257589405E-04-3.026253872E-04 2.063286148E-03-2.490581000E-04 1.110343211E-03-2.402373758E-03 1.070472635E-03 -8.785615235E-04 9.603961272E-04-1.018093882E-03 2.817017484E-04-2.399607870E-04 -7.460759595E-04-3.310510415E-04 4.275185201E-04 6.034514127E-05 2.708254568E-04 -3.617435227E-04 4.039788002E-04 4.386451028E-04 4.238140239E-04 1.171238979E-03 1.773313078E-04-2.054409398E-03-2.912563921E-05-2.646570048E-04-3.069416311E-04 -1.254947350E-03-3.977961005E-04 8.399297113E-04-3.317542085E-04-1.549423136E-03 1.591221351E-03 1.093841512E-03 2.273568265E-03 6.628987589E-04 2.101850566E-03 8.122729283E-04 1.584802052E-04-2.779809705E-04-3.687751410E-03 -4.002795019E-01-1.250036151E-01 2.671279839E-02 1 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.891597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .12 TOTAL CPU TIME = 1162.6 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1524.0 SECONDS, CPU UTILIZATION IS 76.29% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1162.7 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1524.0 SECONDS, CPU UTILIZATION IS 76.29% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615476569 -308.6615476569 .000904356 .000000000 7565955 146891 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615505689 -.0000029120 .000308881 .000079300 6752461 241941 3 2 0 -308.6615508134 -.0000002445 .000120577 .000038141 6601767 252300 4 3 0 -308.6615508673 -.0000000539 .000030173 .000004818 6409799 261917 5 4 0 -308.6615508687 -.0000000014 .000007304 .000003304 6064419 283759 6 5 0 -308.6615508690 -.0000000003 .000002526 .000001084 5689234 304090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.6 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615508690 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.80 TOTAL CPU TIME = 1190.5 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1564.0 SECONDS, CPU UTILIZATION IS 76.12% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1191.1 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1564.0 SECONDS, CPU UTILIZATION IS 76.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.87 TOTAL CPU TIME = 1199.0 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1574.0 SECONDS, CPU UTILIZATION IS 76.17% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401321 -.122292 .022917 .420166 $VIB IVIB= 1 IATOM= 11 ICOORD= 1 E= -308.6615508690 -3.360281869E-04-5.649725021E-04 2.836555642E-03 1.115031056E-03-1.150281423E-03 8.601392990E-05-8.909733983E-04-3.951168102E-04 2.300389285E-04-1.328199368E-03 2.826451055E-03-1.170169942E-03-2.587595862E-03-1.052929847E-03 1.991798347E-04 2.055583827E-03-2.816899792E-04 1.048694648E-03-2.407408896E-03 1.060635498E-03 -9.647508151E-04 9.600703571E-04-1.016936146E-03 2.808100130E-04-2.346884476E-04 -7.513514623E-04-2.774201089E-04 4.951034524E-04 7.234347962E-05-6.530749739E-05 1.838868582E-03-1.210180050E-03 4.327985135E-04 4.360048278E-04 1.164875366E-03 1.756982047E-04-2.058976292E-03-3.278858551E-05-2.639392907E-04-3.063915681E-04 -1.254907724E-03-3.978422719E-04 8.383024002E-04-3.304109735E-04-1.549445342E-03 1.591440284E-03 1.094129427E-03 2.273724542E-03 6.607769897E-04 2.099837574E-03 8.135178407E-04 1.590802415E-04-2.767068970E-04-3.688156828E-03 -4.013211273E-01-1.222917408E-01 2.291706996E-02 1 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.343338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1199.1 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1574.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1199.1 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1574.0 SECONDS, CPU UTILIZATION IS 76.18% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615380242 -308.6615380242 .000970225 .000000000 7566486 146835 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615413339 -.0000033097 .000338306 .000089252 6757472 241337 3 2 0 -308.6615416137 -.0000002799 .000115117 .000039680 6602896 251652 4 3 0 -308.6615416768 -.0000000630 .000034490 .000005816 6432152 260640 5 4 0 -308.6615416791 -.0000000023 .000008212 .000003705 6099325 281880 6 5 0 -308.6615416796 -.0000000005 .000002744 .000001177 5711260 302404 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.7 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615416796 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.83 TOTAL CPU TIME = 1227.0 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1610.0 SECONDS, CPU UTILIZATION IS 76.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1227.6 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1610.0 SECONDS, CPU UTILIZATION IS 76.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1235.5 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1624.0 SECONDS, CPU UTILIZATION IS 76.07% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.397551 -.125947 .022643 .417639 $VIB IVIB= 1 IATOM= 11 ICOORD= 2 E= -308.6615416796 -3.349817152E-04-5.780882879E-04 2.836633193E-03 1.142197978E-03-1.111502883E-03 8.322037207E-05-8.170782767E-04-5.916943620E-04 2.236242470E-04 2.325074701E-03 -1.077929060E-03-1.273386064E-03-2.428417638E-03-1.118535401E-03 1.928273832E-04 2.016400249E-03-3.054095716E-04 1.046640888E-03-2.417184328E-03 1.073917383E-03 -9.642321609E-04 9.613066509E-04-1.018331026E-03 2.811808805E-04-2.265962049E-04 -7.577759420E-04-2.776991717E-04 4.775807814E-04 7.642819705E-05-6.336359981E-05 -2.020827985E-03 2.923068707E-03 5.492621032E-04 4.314808048E-04 1.183252060E-03 1.777228901E-04-2.055266326E-03-2.897932268E-05-2.643711510E-04-3.069260522E-04 -1.255178904E-03-3.976877238E-04 8.399534162E-04-3.315021376E-04-1.549286877E-03 1.590982198E-03 1.093822939E-03 2.273623656E-03 6.622401493E-04 2.100402407E-03 8.127561823E-04 1.600615958E-04-2.759647935E-04-3.687465048E-03 -3.975512887E-01-1.259468079E-01 2.264261602E-02 1 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.101135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1235.6 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1624.0 SECONDS, CPU UTILIZATION IS 76.08% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1235.6 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1624.0 SECONDS, CPU UTILIZATION IS 76.08% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615499617 -308.6615499617 .000713837 .000000000 7566260 146853 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615514746 -.0000015129 .000208354 .000062546 6809533 241479 3 2 0 -308.6615516692 -.0000001946 .000124265 .000030311 6439619 267724 4 3 0 -308.6615517109 -.0000000417 .000008878 .000003379 6384377 272319 5 4 0 -308.6615517116 -.0000000007 .000003834 .000001291 5717704 305838 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.1 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615517116 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.23 TOTAL CPU TIME = 1258.8 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1652.0 SECONDS, CPU UTILIZATION IS 76.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1259.5 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1654.0 SECONDS, CPU UTILIZATION IS 76.15% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 1267.3 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1664.0 SECONDS, CPU UTILIZATION IS 76.16% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400353 -.124999 .026551 .420252 $VIB IVIB= 1 IATOM= 11 ICOORD= 3 E= -308.6615517116 -3.325861742E-04-5.807882948E-04 2.835935241E-03 1.170602095E-03-1.119521579E-03 1.723332268E-04-7.107960423E-04-7.062936789E-04 2.885713464E-04 8.266031536E-04 1.290854666E-03-1.735211358E-03-2.707207266E-03-9.372457826E-04 2.690868795E-04 2.052953091E-03-2.536829293E-04 1.129192197E-03-2.405977548E-03 1.073718559E-03 -9.683497599E-04 9.597744945E-04-1.017772522E-03 2.678066905E-04-2.381891062E-04 -7.466278071E-04-2.773855173E-04 4.831492793E-04 6.549007617E-05-1.146240692E-04 -4.125012278E-04 4.571089326E-04 8.247511849E-04 4.227309008E-04 1.172784178E-03 1.220792289E-04-2.053993817E-03-2.939650163E-05-2.655387458E-04-3.069900895E-04 -1.254676595E-03-3.977914191E-04 8.399826124E-04-3.318407576E-04-1.549668869E-03 1.591355015E-03 1.093713387E-03 2.273575702E-03 6.625735685E-04 2.100693284E-03 8.127166402E-04 1.585170611E-04-2.765166325E-04-3.687478599E-03 -4.003528100E-01-1.249991619E-01 2.655131571E-02 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .383542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1267.4 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1664.0 SECONDS, CPU UTILIZATION IS 76.17% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1267.5 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1664.0 SECONDS, CPU UTILIZATION IS 76.17% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615477081 -308.6615477081 .000630242 .000000000 7566228 146864 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615489386 -.0000012305 .000155195 .000036050 6782530 237440 3 2 0 -308.6615490363 -.0000000977 .000098622 .000015268 6519523 257374 4 3 0 -308.6615490523 -.0000000160 .000011419 .000005811 6389208 264599 5 4 0 -308.6615490533 -.0000000010 .000005497 .000001759 5861463 294292 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.6 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615490533 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.74 TOTAL CPU TIME = 1291.2 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1694.0 SECONDS, CPU UTILIZATION IS 76.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1291.9 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1694.0 SECONDS, CPU UTILIZATION IS 76.26% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 1299.7 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1706.0 SECONDS, CPU UTILIZATION IS 76.18% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.398949 -.126802 .022792 .419236 $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -308.6615490533 -3.205929419E-04-5.744529744E-04 2.837143090E-03 1.282130811E-03-8.562260241E-04 8.528228584E-05-1.695186574E-03-1.530907477E-03 2.194037374E-04 7.369137975E-04 9.510572695E-04-1.221750144E-03-2.775783101E-03-9.363557305E-04 2.056271063E-04 2.042908000E-03-2.454939940E-04 1.048028424E-03-2.440315451E-03 1.111587542E-03 -9.614167627E-04 9.645814231E-04-1.005919618E-03 2.814227262E-04-2.374472929E-04 -7.470387524E-04-2.775253539E-04 4.802448687E-04 4.840549587E-05-6.471398716E-05 -3.490605321E-04 4.102337323E-04 4.874527676E-04 1.420050697E-03 2.074343831E-03 1.748870095E-04-2.053943248E-03-2.999368843E-05-2.648175668E-04-3.062822938E-04 -1.255663567E-03-3.970415255E-04 8.401725982E-04-3.319530965E-04-1.549225275E-03 1.591836811E-03 1.093076443E-03 2.273126620E-03 6.615334159E-04 2.100967726E-03 8.151450322E-04 1.582390115E-04-2.756671180E-04-3.691028183E-03 -3.989490813E-01-1.268017642E-01 2.279197188E-02 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.363279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1299.8 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1706.0 SECONDS, CPU UTILIZATION IS 76.19% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1299.9 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1706.0 SECONDS, CPU UTILIZATION IS 76.19% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615222939 -308.6615222939 .001723093 .000000000 7566543 146839 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615273047 -.0000050108 .000457514 .000108175 6848664 233508 3 2 0 -308.6615277368 -.0000004321 .000197168 .000051873 6716895 243537 4 3 0 -308.6615278419 -.0000001051 .000050637 .000008220 6515878 254439 5 4 0 -308.6615278459 -.0000000040 .000011914 .000005026 6187242 275358 6 5 0 -308.6615278466 -.0000000007 .000003565 .000001828 5837834 295750 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.2 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615278466 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.30 TOTAL CPU TIME = 1328.2 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1744.0 SECONDS, CPU UTILIZATION IS 76.16% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .65 TOTAL CPU TIME = 1328.8 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1746.0 SECONDS, CPU UTILIZATION IS 76.11% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1336.7 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1754.0 SECONDS, CPU UTILIZATION IS 76.21% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402014 -.127752 .022735 .422437 $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -308.6615278466 -3.507441553E-04-5.714660288E-04 2.834319485E-03 1.040871003E-03-1.330027712E-03 8.195744120E-05-1.567876669E-03-4.245827506E-03 1.967641112E-04 8.137353768E-04 1.305934684E-03-1.220914793E-03-2.722359786E-03-9.134164198E-04 2.014630182E-04 2.059495780E-03-2.425099041E-04 1.047849725E-03-2.360304402E-03 1.054229999E-03 -9.671242056E-04 9.550433079E-04-1.029689033E-03 2.810456745E-04-2.391477037E-04 -7.479962423E-04-2.769765801E-04 4.843640122E-04 6.100402705E-05-6.449268549E-05 -3.674257845E-04 4.147046235E-04 4.900027761E-04 1.345529568E-03 4.931955674E-03 2.055593108E-04-2.051118479E-03-2.599324459E-05-2.630040230E-04-3.080630217E-04 -1.254231062E-03-3.986549620E-04 8.404140438E-04-3.319763148E-04-1.549242379E-03 1.589329351E-03 1.095565782E-03 2.274293263E-03 6.692637831E-04 2.100992744E-03 8.094547339E-04 1.689937738E-04-2.712540660E-04-3.682299910E-03 -4.020142227E-01-1.277519342E-01 2.273469618E-02 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.020141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1336.8 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1754.0 SECONDS, CPU UTILIZATION IS 76.21% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1336.8 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1756.0 SECONDS, CPU UTILIZATION IS 76.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615531325 -308.6615531325 .000727413 .000000000 7566371 146854 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615546546 -.0000015221 .000209498 .000067025 6813173 241310 3 2 0 -308.6615548456 -.0000001911 .000122383 .000031109 6541151 260892 4 3 0 -308.6615548858 -.0000000402 .000008870 .000003348 6472251 266843 5 4 0 -308.6615548864 -.0000000005 .000004741 .000001399 5718156 307144 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.3 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615548864 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.43 TOTAL CPU TIME = 1360.2 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1788.0 SECONDS, CPU UTILIZATION IS 76.08% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1360.9 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1788.0 SECONDS, CPU UTILIZATION IS 76.11% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1368.7 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1798.0 SECONDS, CPU UTILIZATION IS 76.13% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400371 -.125015 .026347 .420261 $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -308.6615548864 -3.320145813E-04-5.760100934E-04 2.807579403E-03 1.163158168E-03-1.130117652E-03 1.480179128E-04-7.165400898E-04-7.155143567E-04-2.842762203E-04 7.877773345E-04 1.341527242E-03-1.153605206E-03-2.707180725E-03-9.338165732E-04 2.896080249E-04 2.051258425E-03-2.514896460E-04 1.043253194E-03-2.402049711E-03 1.070857139E-03 -8.875925323E-04 9.603305456E-04-1.018642125E-03 2.809619639E-04-2.385856282E-04 -7.464920869E-04-2.905005242E-04 4.848855835E-04 6.470718890E-05-6.409050451E-05 -3.619219328E-04 4.036783471E-04 4.339354329E-04 4.199354065E-04 1.192077282E-03 5.016811785E-04-2.055302513E-03-2.952785522E-05-2.677151811E-04-3.073645558E-04 -1.254357349E-03-3.976740641E-04 8.395841726E-04-3.314360019E-04-1.548865744E-03 1.591440022E-03 1.093223772E-03 2.273596317E-03 6.674665003E-04 2.105797272E-03 8.067056152E-04 1.551235777E-04-2.844645017E-04-3.691019064E-03 -4.003708103E-01-1.250145623E-01 2.634665358E-02 1 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.534513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1368.8 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1798.0 SECONDS, CPU UTILIZATION IS 76.13% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1368.9 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1798.0 SECONDS, CPU UTILIZATION IS 76.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615366056 -308.6615366056 .001347029 .000000000 7568109 146803 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615480517 -.0000114461 .000369063 .000094528 6924315 225228 3 2 0 -308.6615489614 -.0000009097 .000274075 .000044817 6598658 247929 4 3 0 -308.6615490762 -.0000001148 .000042858 .000011419 6454885 257387 5 4 0 -308.6615490810 -.0000000048 .000006930 .000001641 6062572 281665 6 5 0 -308.6615490813 -.0000000003 .000003379 .000000558 5645797 303728 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.9 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615490813 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.06 TOTAL CPU TIME = 1396.9 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1834.0 SECONDS, CPU UTILIZATION IS 76.17% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1397.6 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1836.0 SECONDS, CPU UTILIZATION IS 76.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 1405.4 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1846.0 SECONDS, CPU UTILIZATION IS 76.13% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .013440 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399986 -.123612 .022695 .419266 $VIB IVIB= 1 IATOM= 13 ICOORD= 1 E= -308.6615490813 -1.755886225E-03-5.070731818E-05 2.763601937E-03 9.072287583E-04-8.143470543E-04 4.302848318E-05-7.630878513E-04-7.407934854E-04 2.185626938E-04 7.779114490E-04 1.349503077E-03-1.216606531E-03-2.710296077E-03-9.314664334E-04 2.018816984E-04 2.052033399E-03-2.387893573E-04 1.049243134E-03-2.402075635E-03 1.074677083E-03 -9.654419094E-04 9.371457443E-04-1.015949386E-03 2.804278517E-04-2.372045221E-04 -7.472200956E-04-2.774104146E-04 4.840359675E-04 6.435752165E-05-6.437099190E-05 -3.651269567E-04 4.022058438E-04 4.893567267E-04 4.249020038E-04 1.174874765E-03 1.762677724E-04 3.879902279E-03 5.330675798E-04-3.295204397E-04-9.515548238E-04 -1.451957768E-03-5.537276060E-05-2.118759626E-03-1.328822140E-03-1.569597687E-03 9.757657105E-04 9.554267789E-04 2.121485450E-03 6.884743468E-04 2.070052721E-03 8.227895374E-04 1.765920614E-04-3.041123299E-04-3.688324550E-03 -3.999863127E-01-1.236120248E-01 2.269540052E-02 1 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .889441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1405.5 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1846.0 SECONDS, CPU UTILIZATION IS 76.14% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1405.6 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1846.0 SECONDS, CPU UTILIZATION IS 76.14% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615166299 -308.6615166299 .001281787 .000000000 7566177 146863 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615282165 -.0000115866 .000490480 .000112697 6877990 228264 3 2 0 -308.6615291362 -.0000009197 .000275234 .000051651 6603639 246457 4 3 0 -308.6615292516 -.0000001154 .000044680 .000010760 6483207 254610 5 4 0 -308.6615292572 -.0000000055 .000009876 .000002573 6056036 281427 6 5 0 -308.6615292574 -.0000000002 .000004026 .000001385 5731178 300129 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 28.0 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615292574 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 28.13 TOTAL CPU TIME = 1433.7 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1882.0 SECONDS, CPU UTILIZATION IS 76.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1434.4 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1882.0 SECONDS, CPU UTILIZATION IS 76.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1442.2 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1892.0 SECONDS, CPU UTILIZATION IS 76.23% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 .000794 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399916 -.123499 .023149 .419191 $VIB IVIB= 1 IATOM= 13 ICOORD= 2 E= -308.6615292574 1.919601963E-04-2.234900595E-03 2.922597483E-03 1.106769535E-03-9.824877093E-04 6.850026282E-05-7.567758585E-04-7.193410942E-04 2.253723648E-04 7.762695710E-04 1.339441538E-03-1.217246711E-03-2.713414604E-03-9.288423223E-04 2.024121516E-04 2.054946002E-03-2.515374064E-04 1.047701960E-03-2.426374939E-03 1.075899437E-03 -9.684437339E-04 9.464580091E-04-1.017824287E-03 2.812236205E-04-2.391251472E-04 -7.478453908E-04-2.772529617E-04 4.843716011E-04 6.424496504E-05-6.440205689E-05 -3.642315505E-04 4.027729593E-04 4.886255843E-04 4.233772942E-04 1.174524688E-03 1.764432209E-04-1.431404784E-03 5.832823193E-03-1.938741687E-04-5.218489423E-04 -2.493067214E-03 7.739254429E-04-1.433093959E-04-1.322401185E-03-1.559202011E-03 1.430229319E-03-6.445076184E-04 9.169235989E-04 8.162082167E-04 1.941244189E-03 8.153057242E-04 3.658954746E-04-4.881961454E-04-3.638609771E-03 -3.999161258E-01-1.234994967E-01 2.314897456E-02 1 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.148642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1442.3 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1892.0 SECONDS, CPU UTILIZATION IS 76.23% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1442.4 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1892.0 SECONDS, CPU UTILIZATION IS 76.24% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615158817 -308.6615158817 .001629097 .000000000 7564826 146849 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615276884 -.0000118067 .000442866 .000124362 6821126 233408 3 2 0 -308.6615287252 -.0000010369 .000279751 .000050408 6527116 252154 4 3 0 -308.6615288749 -.0000001497 .000034941 .000004454 6438235 258251 5 4 0 -308.6615288758 -.0000000008 .000008768 .000001385 5793213 294022 6 5 0 -308.6615288754 .0000000004 .000001904 .000000328 5492886 310304 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.2 SECONDS ( 4.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615288754 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.43 TOTAL CPU TIME = 1469.8 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1928.0 SECONDS, CPU UTILIZATION IS 76.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1470.4 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1930.0 SECONDS, CPU UTILIZATION IS 76.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1478.3 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1940.0 SECONDS, CPU UTILIZATION IS 76.20% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.000279 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400599 -.124756 .026114 .420388 $VIB IVIB= 1 IATOM= 13 ICOORD= 3 E= -308.6615288754 -4.150140159E-04-4.969808446E-04 1.844646088E-03 1.177869637E-03-1.132211860E-03 9.001407503E-05-7.127261939E-04-6.981566934E-04 2.316847902E-04 7.881610588E-04 1.335252627E-03-1.215608156E-03-2.709804901E-03-9.336476204E-04 2.033497042E-04 2.051603586E-03-2.527067069E-04 1.046518623E-03-2.402507236E-03 1.077436784E-03 -9.729741391E-04 9.600834411E-04-1.019620074E-03 2.888072272E-04-2.383032833E-04 -7.466009124E-04-2.778634902E-04 4.848236979E-04 6.434392616E-05-6.465393979E-05 -3.602704402E-04 4.030779987E-04 4.877273490E-04 4.238581927E-04 1.172922673E-03 1.737503403E-04-2.104012968E-03 8.606065139E-05 6.140032036E-03 5.602820951E-05 -1.350618956E-04-3.055887174E-03 8.143066667E-04-3.454230518E-04-2.143366139E-03 1.409015944E-03-2.544314711E-04 7.067804961E-05 4.185389894E-04 2.385199565E-03 7.950847415E-04 3.583496130E-04-5.094530921E-04-3.641939985E-03 -4.005990337E-01-1.247563960E-01 2.611414102E-02 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.254436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1478.4 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1940.0 SECONDS, CPU UTILIZATION IS 76.21% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1478.4 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1940.0 SECONDS, CPU UTILIZATION IS 76.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615567381 -308.6615567381 .000599757 .000000000 7566681 146817 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615578437 -.0000011056 .000158770 .000045696 6646396 244853 3 2 0 -308.6615579390 -.0000000953 .000082414 .000015486 6304061 266524 4 3 0 -308.6615579511 -.0000000121 .000008532 .000003402 6142917 276677 5 4 0 -308.6615579517 -.0000000005 .000002425 .000001487 5821913 295952 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.0 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615579517 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.19 TOTAL CPU TIME = 1501.6 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1972.0 SECONDS, CPU UTILIZATION IS 76.15% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1502.2 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1972.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1510.1 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1982.0 SECONDS, CPU UTILIZATION IS 76.19% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.398306 -.125599 .024080 .418333 $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -308.6615579517 -2.976803066E-04-4.319498341E-04 2.590910192E-03 1.184454354E-03-1.123041340E-03 7.800468666E-05-7.212160668E-04-6.947504062E-04 2.238198489E-04 7.883355618E-04 1.334875266E-03-1.219284928E-03-2.708574314E-03-9.354267878E-04 2.022291833E-04 2.046274413E-03-2.522391967E-04 1.049068861E-03-2.407337665E-03 1.070218869E-03 -9.651585003E-04 9.528877839E-04-1.021597017E-03 2.730095179E-04-2.381087461E-04 -7.465253958E-04-2.776225936E-04 4.855188464E-04 6.426012296E-05-6.452727757E-05 -3.598277626E-04 4.026763772E-04 4.886911350E-04 4.251297226E-04 1.170329173E-03 1.765237719E-04-2.705028319E-03-2.444138657E-04 1.095451324E-04 3.733133574E-04 -1.051160645E-03-8.025320629E-04 7.907639706E-04-5.089402898E-04-1.223283467E-03 1.594805104E-03 1.109896796E-03 2.237662665E-03 6.286154377E-04 2.145424020E-03 8.066624242E-04 1.676746276E-04-2.876358448E-04-3.683718589E-03 -3.983058795E-01-1.255990043E-01 2.408032726E-02 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.891543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1510.2 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1982.0 SECONDS, CPU UTILIZATION IS 76.20% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1510.2 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1982.0 SECONDS, CPU UTILIZATION IS 76.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615618945 -308.6615618945 .000781414 .000000000 7566124 146864 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615639138 -.0000020193 .000205877 .000048107 6616215 246374 3 2 0 -308.6615640879 -.0000001741 .000136509 .000029719 6337607 263582 4 3 0 -308.6615641140 -.0000000261 .000015742 .000003308 6227542 270064 5 4 0 -308.6615641144 -.0000000004 .000005310 .000000803 5745011 296483 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.1 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615641144 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.23 TOTAL CPU TIME = 1533.5 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 2012.0 SECONDS, CPU UTILIZATION IS 76.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1534.1 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 2012.0 SECONDS, CPU UTILIZATION IS 76.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1541.9 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 2022.0 SECONDS, CPU UTILIZATION IS 76.26% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399863 -.125358 .025121 .419805 $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -308.6615641144 -3.744234843E-04-7.303555918E-04 3.109297438E-03 1.155108189E-03-1.107953046E-03 7.754551032E-05-7.132172539E-04-7.012405677E-04 2.175167261E-04 7.818571628E-04 1.332844045E-03-1.219406040E-03-2.710510170E-03-9.296281492E-04 2.023657321E-04 2.055348194E-03-2.513453534E-04 1.047709641E-03-2.405466732E-03 1.075155831E-03 -9.678205889E-04 9.568478988E-04-1.016492815E-03 2.795385665E-04-2.380822962E-04 -7.464168572E-04-2.771912087E-04 4.847125241E-04 6.455294477E-05-6.423614246E-05 -3.606056618E-04 4.031407321E-04 4.892695223E-04 4.237124364E-04 1.172632868E-03 1.777991526E-04-2.253440402E-03-1.265686355E-03 8.716411029E-04-1.060451919E-04 8.838272358E-05-1.697343621E-03 8.177092518E-04-4.021427560E-04-1.414859277E-03 1.632675101E-03 1.226049173E-03 2.046437377E-03 7.048209668E-04 2.059565395E-03 8.122022477E-04 1.489994657E-04-2.710622202E-04-3.690466138E-03 -3.998627975E-01-1.253576005E-01 2.512090450E-02 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.912777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1542.1 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 2022.0 SECONDS, CPU UTILIZATION IS 76.26% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1542.1 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 2022.0 SECONDS, CPU UTILIZATION IS 76.27% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615430595 -308.6615430595 .001056876 .000000000 7566367 146837 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615471654 -.0000041059 .000321824 .000069267 6658640 243945 3 2 0 -308.6615475189 -.0000003535 .000161656 .000037737 6481327 255089 4 3 0 -308.6615475751 -.0000000562 .000039152 .000004406 6308900 265431 5 4 0 -308.6615475761 -.0000000010 .000011477 .000001953 5905769 288199 6 5 0 -308.6615475763 -.0000000002 .000003268 .000000807 5622216 305085 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.2 SECONDS ( 4.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615475763 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.33 TOTAL CPU TIME = 1569.4 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 2062.0 SECONDS, CPU UTILIZATION IS 76.11% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1570.1 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 2062.0 SECONDS, CPU UTILIZATION IS 76.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1577.9 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 2072.0 SECONDS, CPU UTILIZATION IS 76.16% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399819 -.122497 .020055 .418644 $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -308.6615475763 -3.172649169E-04-5.797432991E-04 2.822138392E-03 1.171795854E-03-1.118532981E-03 8.463642295E-05-7.218489622E-04-7.000458594E-04 2.209051337E-04 7.862120577E-04 1.334661312E-03-1.219328891E-03-2.710240149E-03-9.339803086E-04 2.014777157E-04 2.052157495E-03-2.557376909E-04 1.048353215E-03-2.408331495E-03 1.081361615E-03 -9.581416301E-04 9.604017564E-04-1.023942808E-03 2.760256251E-04-2.388687856E-04 -7.466590720E-04-2.770231804E-04 4.848986626E-04 6.409557686E-05-6.446465738E-05 -3.610048126E-04 4.031260081E-04 4.888332249E-04 4.249033835E-04 1.170798383E-03 1.769798146E-04-1.701160759E-03 1.157252951E-03-2.990319079E-03-7.152191433E-04 -2.589453399E-03 2.549346948E-03 8.359378383E-04-3.402295604E-04-1.538320836E-03 1.642215781E-03 1.245777452E-03 2.029203131E-03 6.592969724E-04 2.103033400E-03 8.286755815E-04 1.561192217E-04-2.717817172E-04-3.678976930E-03 -3.998190707E-01-1.224971385E-01 2.005517259E-02 1 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.437410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1578.0 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 2072.0 SECONDS, CPU UTILIZATION IS 76.16% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1578.1 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 2072.0 SECONDS, CPU UTILIZATION IS 76.16% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615281048 -308.6615281048 .001150841 .000000000 7566806 146819 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615327443 -.0000046395 .000364701 .000066966 6670107 244625 3 2 0 -308.6615331428 -.0000003984 .000182219 .000044410 6501619 255531 4 3 0 -308.6615332058 -.0000000630 .000048403 .000005245 6291070 267591 5 4 0 -308.6615332072 -.0000000014 .000012546 .000001342 5984164 285982 6 5 0 -308.6615332071 .0000000001 .000003084 .000000749 5670448 303057 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.2 SECONDS ( 4.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615332071 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.36 TOTAL CPU TIME = 1605.5 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 2108.0 SECONDS, CPU UTILIZATION IS 76.16% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1606.1 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 2108.0 SECONDS, CPU UTILIZATION IS 76.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.87 TOTAL CPU TIME = 1614.0 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 2118.0 SECONDS, CPU UTILIZATION IS 76.20% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405741 -.126170 .022705 .425512 $VIB IVIB= 1 IATOM= 15 ICOORD= 1 E= -308.6615332071 -5.670913560E-04-6.972413807E-04 2.840290231E-03 1.163938198E-03-1.063539997E-03 7.585302285E-05-7.305420058E-04-7.079121083E-04 2.205387393E-04 7.817618401E-04 1.336751771E-03-1.218505659E-03-2.711000121E-03-9.317140904E-04 2.020897925E-04 2.052931385E-03-2.508247600E-04 1.047576449E-03-2.401643864E-03 1.073149958E-03 -9.642219789E-04 9.614217995E-04-1.016351222E-03 2.816425799E-04-2.386286775E-04 -7.470218786E-04-2.771588698E-04 4.842026705E-04 6.442773474E-05-6.432007488E-05 -3.622322818E-04 4.032423455E-04 4.889926735E-04 4.247443591E-04 1.172378481E-03 1.767793810E-04-5.104654079E-03-1.037846792E-03-2.842032401E-04-3.555089612E-04 -1.277196954E-03-4.013658062E-04 4.189343993E-03 7.718386438E-04-1.528301325E-03 1.574551156E-03 1.087138465E-03 2.277194046E-03 6.698101532E-04 2.097918066E-03 8.046485312E-04 1.685957904E-04-2.771962811E-04-3.677528493E-03 -4.057409744E-01-1.261703893E-01 2.270462415E-02 1 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .137311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1614.1 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 2118.0 SECONDS, CPU UTILIZATION IS 76.21% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1614.1 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 2118.0 SECONDS, CPU UTILIZATION IS 76.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615545540 -308.6615545540 .000610274 .000000000 7566251 146857 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615561117 -.0000015577 .000171350 .000039277 6622801 247413 3 2 0 -308.6615562466 -.0000001349 .000122149 .000019329 6347694 263299 4 3 0 -308.6615562656 -.0000000190 .000010409 .000003624 6218840 271786 5 4 0 -308.6615562662 -.0000000005 .000003571 .000000775 5747977 299418 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.1 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615562662 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.18 TOTAL CPU TIME = 1637.3 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 2148.0 SECONDS, CPU UTILIZATION IS 76.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1637.9 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 2150.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 1645.8 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 2158.0 SECONDS, CPU UTILIZATION IS 76.26% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402729 -.123999 .022774 .422001 $VIB IVIB= 1 IATOM= 15 ICOORD= 2 E= -308.6615562662 -3.182635173E-06-4.765392398E-04 2.837860666E-03 1.193682412E-03-1.174558891E-03 9.147273744E-05-7.012813007E-04-6.911200037E-04 2.206418813E-04 7.861192202E-04 1.329764110E-03-1.220271547E-03-2.711519817E-03-9.310248011E-04 2.023696836E-04 2.051423314E-03-2.479769216E-04 1.047677223E-03-2.407336468E-03 1.060640949E-03 -9.655498408E-04 9.563851010E-04-1.011392471E-03 2.812947692E-04-2.378656757E-04 -7.467614909E-04-2.772061081E-04 4.843885569E-04 6.472021556E-05-6.429178695E-05 -3.592494206E-04 4.032176094E-04 4.888716059E-04 4.240576862E-04 1.171132857E-03 1.773968537E-04-3.077498376E-03-1.014677134E-03-2.738822006E-04-4.850624397E-04 -1.325328410E-03-4.054073361E-04 1.926063508E-03 7.332363730E-04-1.546760853E-03 1.356900545E-03 1.002058049E-03 2.283993496E-03 6.516789273E-04 2.114434507E-03 8.123059698E-04 1.522968608E-04-2.598253049E-04-3.690515214E-03 -4.027287300E-01-1.239991704E-01 2.277387431E-02 1 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.169675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1645.9 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 2158.0 SECONDS, CPU UTILIZATION IS 76.27% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1645.9 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 2160.0 SECONDS, CPU UTILIZATION IS 76.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615697884 -308.6615697884 .000638802 .000000000 7565945 146854 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615708221 -.0000010337 .000168434 .000042621 6488460 254078 3 2 0 -308.6615709142 -.0000000921 .000074531 .000016650 6191162 273151 4 3 0 -308.6615709262 -.0000000120 .000005574 .000001581 5973370 285231 5 4 0 -308.6615709263 -.0000000001 .000001848 .000000396 5291711 319469 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 22.1 SECONDS ( 4.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615709263 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 22.25 TOTAL CPU TIME = 1668.2 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 2190.0 SECONDS, CPU UTILIZATION IS 76.17% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1668.8 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 2192.0 SECONDS, CPU UTILIZATION IS 76.13% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1676.7 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 2202.0 SECONDS, CPU UTILIZATION IS 76.14% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400414 -.124928 .024794 .420182 $VIB IVIB= 1 IATOM= 15 ICOORD= 3 E= -308.6615709263 -3.726200928E-04-5.969618499E-04 2.837331870E-03 1.166112758E-03-1.111645955E-03 8.845875968E-05-7.198481324E-04-7.003822589E-04 2.240162514E-04 7.853067948E-04 1.335192718E-03-1.220229896E-03-2.710360678E-03-9.327746401E-04 2.019754759E-04 2.050710884E-03-2.515516744E-04 1.049031653E-03-2.404387531E-03 1.072861967E-03 -9.608339279E-04 9.609458171E-04-1.017904088E-03 2.764997790E-04-2.383725086E-04 -7.468496995E-04-2.769505129E-04 4.846087080E-04 6.437581976E-05-6.450129840E-05 -3.608263376E-04 4.030141662E-04 4.885188764E-04 4.243579732E-04 1.171544296E-03 1.774694378E-04-2.069440593E-03-3.554629382E-05-8.589183444E-04 1.944128666E-05 -1.120870010E-03-3.873221896E-04 8.549064249E-04-3.314532623E-04-9.799033712E-04 1.305174999E-03 9.786273005E-04 2.280499106E-03 6.590043993E-04 2.096482110E-03 8.114254703E-04 1.652858262E-04-2.761586455E-04-3.686567139E-03 -4.004136565E-01-1.249278782E-01 2.479402628E-02 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.386056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1676.8 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 2202.0 SECONDS, CPU UTILIZATION IS 76.15% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1676.8 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 2202.0 SECONDS, CPU UTILIZATION IS 76.15% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615380225 -308.6615380225 .000622912 .000000000 7566701 146811 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615390661 -.0000010436 .000162022 .000039750 6666912 243320 3 2 0 -308.6615391561 -.0000000900 .000073107 .000014606 6298893 266032 4 3 0 -308.6615391677 -.0000000116 .000006918 .000003915 6138432 276553 5 4 0 -308.6615391681 -.0000000004 .000002443 .000001930 5851160 294701 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.1 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615391681 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.21 TOTAL CPU TIME = 1700.0 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 2232.0 SECONDS, CPU UTILIZATION IS 76.17% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1700.7 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 2232.0 SECONDS, CPU UTILIZATION IS 76.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1708.5 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 2242.0 SECONDS, CPU UTILIZATION IS 76.21% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.398191 -.125631 .021852 .418111 $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -308.6615391681 -3.077598830E-04-3.911026567E-04 3.047522653E-03 1.181262758E-03-1.122180005E-03 8.771056404E-05-7.219815986E-04-6.956092815E-04 2.184837146E-04 7.879561195E-04 1.333863215E-03-1.219798155E-03-2.708981756E-03-9.345569198E-04 2.020303517E-04 2.046873018E-03-2.524257594E-04 1.046863687E-03-2.410457927E-03 1.070595751E-03 -9.633939228E-04 9.429606978E-04-1.023395876E-03 2.902770190E-04-2.381529063E-04 -7.466544748E-04-2.768035679E-04 4.856295590E-04 6.416614834E-05-6.427680539E-05 -3.598067530E-04 4.025562026E-04 4.891165118E-04 4.253456729E-04 1.169686827E-03 1.774058598E-04-2.673659525E-03-1.913376892E-04-4.477467144E-04-3.030791354E-04 -1.213444021E-03-3.466176418E-04 8.226750276E-04-5.646629361E-04-1.834696591E-03 2.231845972E-03 1.239942193E-03 2.475172624E-03 6.717968127E-04 2.087374747E-03 8.122966320E-04 1.275338429E-04-2.328154646E-04-3.693546218E-03 -3.981907222E-01-1.256308088E-01 2.185160422E-02 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.231373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1708.6 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 2242.0 SECONDS, CPU UTILIZATION IS 76.21% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1708.7 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 2242.0 SECONDS, CPU UTILIZATION IS 76.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615348219 -308.6615348219 .000908438 .000000000 7566109 146875 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615375985 -.0000027765 .000256397 .000054727 6626859 245718 3 2 0 -308.6615378377 -.0000002392 .000130342 .000027847 6399550 260141 4 3 0 -308.6615378751 -.0000000373 .000023417 .000003104 6289635 266277 5 4 0 -308.6615378756 -.0000000005 .000008650 .000001348 5855871 290466 6 5 0 -308.6615378756 -.0000000001 .000002123 .000000719 5593889 306275 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 26.9 SECONDS ( 4.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615378756 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.11 TOTAL CPU TIME = 1735.8 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 2278.0 SECONDS, CPU UTILIZATION IS 76.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1736.4 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 2278.0 SECONDS, CPU UTILIZATION IS 76.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.89 TOTAL CPU TIME = 1744.3 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 2288.0 SECONDS, CPU UTILIZATION IS 76.24% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399729 -.126437 .020178 .419734 $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -308.6615378756 -3.586705624E-04-7.777795837E-04 2.602075997E-03 1.156955182E-03-1.111356686E-03 8.500841139E-05-7.130070998E-04-7.009900351E-04 2.227440909E-04 7.831644554E-04 1.333409787E-03-1.219147383E-03-2.710750820E-03-9.295273329E-04 2.017625349E-04 2.053054734E-03-2.489930965E-04 1.047757016E-03-2.405350693E-03 1.070222829E-03 -9.588566536E-04 9.520567286E-04-1.012469425E-03 2.817026998E-04-2.378858878E-04 -7.466931959E-04-2.770533809E-04 4.846873749E-04 6.464697458E-05-6.441361352E-05 -3.603279212E-04 4.028898158E-04 4.886870386E-04 4.234774883E-04 1.173064868E-03 1.764304087E-04-2.195796098E-03-1.747309738E-03-1.567965148E-03-2.908600727E-04 -1.123241730E-03-2.471581788E-04 8.327163051E-04-4.235345190E-04-1.663834923E-03 1.732515342E-03 2.984202404E-03 3.749309636E-03 6.512731102E-04 2.107456526E-03 8.160061687E-04 2.027484335E-04-3.139978629E-04-3.673054723E-03 -3.997287319E-01-1.264372272E-01 2.017778485E-02 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.399383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1744.4 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 2288.0 SECONDS, CPU UTILIZATION IS 76.24% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1744.5 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 2288.0 SECONDS, CPU UTILIZATION IS 76.24% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615202123 -308.6615202123 .000920691 .000000000 7566202 146869 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615235520 -.0000033396 .000282815 .000058065 6651068 244059 3 2 0 -308.6615238394 -.0000002874 .000144511 .000023334 6443024 257189 4 3 0 -308.6615238844 -.0000000450 .000029123 .000003690 6286708 266223 5 4 0 -308.6615238852 -.0000000009 .000009250 .000001738 5864408 289942 6 5 0 -308.6615238854 -.0000000001 .000002688 .000000802 5601861 305408 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.1 SECONDS ( 4.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615238854 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.23 TOTAL CPU TIME = 1771.7 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 2324.0 SECONDS, CPU UTILIZATION IS 76.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1772.3 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 2328.0 SECONDS, CPU UTILIZATION IS 76.13% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1780.2 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 2338.0 SECONDS, CPU UTILIZATION IS 76.14% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400706 -.127780 .020973 .421110 $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -308.6615238854 -3.391157730E-04-5.305131405E-04 2.884757470E-03 1.167490608E-03-1.122562537E-03 8.333438537E-05-7.141287585E-04-6.976623271E-04 2.199569624E-04 7.848322272E-04 1.334060240E-03-1.219409558E-03-2.711042323E-03-9.320045700E-04 2.017296108E-04 2.049275812E-03-2.466333328E-04 1.048095796E-03-2.403161627E-03 1.059802793E-03 -9.614233407E-04 9.601477874E-04-1.011233457E-03 2.807160725E-04-2.377720080E-04 -7.468891699E-04-2.770119508E-04 4.842745644E-04 6.473233002E-05-6.433444357E-05 -3.603554898E-04 4.030753898E-04 4.889049894E-04 4.239344606E-04 1.172138296E-03 1.771907600E-04-2.207702213E-03-1.341469611E-03-2.429342261E-03-3.426300164E-04 -1.482204427E-03-6.394641755E-04 8.431268701E-04-3.215268837E-04-1.542846820E-03 1.786354241E-03 2.565489780E-03 4.599483374E-03 6.670135708E-04 2.096758343E-03 8.237073345E-04 1.494580654E-04-2.633577154E-04-3.674044206E-03 -4.007062730E-01-1.277803995E-01 2.097306456E-02 1 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.984937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1780.3 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 2338.0 SECONDS, CPU UTILIZATION IS 76.15% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1780.3 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 2338.0 SECONDS, CPU UTILIZATION IS 76.15% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615465464 -308.6615465464 .000562589 .000000000 7566584 146824 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615477095 -.0000011632 .000148134 .000034706 6741950 239490 3 2 0 -308.6615478081 -.0000000985 .000079387 .000012901 6461392 258416 4 3 0 -308.6615478226 -.0000000145 .000013166 .000007487 6355326 264771 5 4 0 -308.6615478235 -.0000000009 .000004070 .000003120 5927752 291090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.5 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615478235 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.70 TOTAL CPU TIME = 1804.1 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 2368.0 SECONDS, CPU UTILIZATION IS 76.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1804.7 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 2368.0 SECONDS, CPU UTILIZATION IS 76.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1812.5 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 2378.0 SECONDS, CPU UTILIZATION IS 76.22% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401698 -.125283 .023336 .421428 $VIB IVIB= 1 IATOM= 17 ICOORD= 1 E= -308.6615478235 -9.639406647E-04-7.988797728E-04 3.260353162E-03 1.038644387E-03-1.326166549E-03 4.194594405E-04-7.178999903E-04-7.085772808E-04 2.104111022E-04 7.908961826E-04 1.331588940E-03-1.230365634E-03-2.714352228E-03-9.392823730E-04 2.040525945E-04 2.043863902E-03-2.505911023E-04 1.030742560E-03-2.433311143E-03 1.083552053E-03 -9.637141057E-04 9.618516597E-04-1.019494429E-03 2.895623072E-04-2.405431755E-04 -7.475768844E-04-2.777621034E-04 4.848583761E-04 6.484561108E-05-6.287399926E-05 -3.609198739E-04 4.038734127E-04 4.900705903E-04 4.249063038E-04 1.179933064E-03 1.831607962E-04-2.027538981E-03 1.266846190E-04-5.075031086E-04-3.396277309E-04 -1.211556464E-03-3.995919280E-04 8.481813064E-04-3.414640359E-04-1.551594941E-03 1.601652221E-03 1.083682710E-03 2.279090538E-03 1.429076535E-03 2.316385524E-03 3.668379627E-04 1.742029117E-04-2.469570418E-04-3.740335233E-03 -4.016981732E-01-1.252828057E-01 2.333629286E-02 1 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.222711 1.910267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1812.7 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 2378.0 SECONDS, CPU UTILIZATION IS 76.23% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1812.7 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 2378.0 SECONDS, CPU UTILIZATION IS 76.23% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615288577 -308.6615288577 .000763113 .000000000 7566410 146841 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615308267 -.0000019690 .000205179 .000055465 6718288 240932 3 2 0 -308.6615310005 -.0000001738 .000134913 .000021560 6538252 252243 4 3 0 -308.6615310281 -.0000000276 .000019403 .000004319 6365238 263391 5 4 0 -308.6615310288 -.0000000007 .000006111 .000002295 5992036 286583 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.7 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 4.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615310288 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.81 TOTAL CPU TIME = 1836.5 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 2410.0 SECONDS, CPU UTILIZATION IS 76.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1837.1 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 2412.0 SECONDS, CPU UTILIZATION IS 76.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 1845.0 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 2422.0 SECONDS, CPU UTILIZATION IS 76.18% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400645 -.125209 .025224 .420511 $VIB IVIB= 1 IATOM= 17 ICOORD= 2 E= -308.6615310288 -5.459637577E-04-1.723055857E-03 3.917434534E-03 1.124046525E-03-1.169932897E-03 1.935579222E-04-6.951294634E-04-6.951151669E-04 2.158857005E-04 7.717462659E-04 1.324574414E-03-1.226436219E-03-2.710306417E-03-9.210132254E-04 2.029087094E-04 2.057559200E-03-2.568210096E-04 1.039538456E-03-2.427294520E-03 1.068855273E-03 -9.662709455E-04 9.622105862E-04-1.018207260E-03 2.872198798E-04-2.391763287E-04 -7.470852682E-04-2.766786913E-04 4.849409330E-04 6.458001676E-05-6.286366962E-05 -3.607021295E-04 4.028456574E-04 4.892230689E-04 4.252123278E-04 1.172251636E-03 1.823643814E-04-2.084256344E-03-1.888132952E-04 2.095168302E-05-2.617913041E-04 -1.296267602E-03-3.945984151E-04 8.373235199E-04-3.176537785E-04-1.553152675E-03 1.577990790E-03 1.100880811E-03 2.269773051E-03 8.799575479E-04 3.349405063E-03 -4.155048264E-04 2.036325674E-04-1.494275096E-04-3.923351945E-03 -4.006445848E-01-1.252094637E-01 2.522375053E-02 1 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.920267 18 H -3.968198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .10 TOTAL CPU TIME = 1845.1 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 2422.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1845.1 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 2422.0 SECONDS, CPU UTILIZATION IS 76.18% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615311645 -308.6615311645 .001342110 .000000000 7566164 146869 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615353917 -.0000042272 .000312256 .000058967 6786398 236854 3 2 0 -308.6615357627 -.0000003710 .000193995 .000029770 6627381 246589 4 3 0 -308.6615358271 -.0000000644 .000052305 .000005606 6416949 258507 5 4 0 -308.6615358288 -.0000000018 .000011050 .000003607 6124159 278008 6 5 0 -308.6615358293 -.0000000005 .000002757 .000000452 5718177 300842 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.8 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615358293 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.97 TOTAL CPU TIME = 1873.1 ( 31.2 MIN) TOTAL WALL CLOCK TIME= 2458.0 SECONDS, CPU UTILIZATION IS 76.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1873.7 ( 31.2 MIN) TOTAL WALL CLOCK TIME= 2458.0 SECONDS, CPU UTILIZATION IS 76.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 1881.6 ( 31.4 MIN) TOTAL WALL CLOCK TIME= 2468.0 SECONDS, CPU UTILIZATION IS 76.24% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.399294 -.122169 .020169 .418053 $VIB IVIB= 1 IATOM= 17 ICOORD= 3 E= -308.6615358293 6.649794586E-05 4.822346214E-04 2.024110886E-04 1.161566638E-03-1.121712753E-03 1.069420814E-04-7.209936863E-04-6.952798903E-04 2.343750331E-04 7.909880379E-04 1.334164335E-03-1.216197770E-03-2.710827704E-03-9.362833574E-04 2.013908263E-04 2.048797747E-03-2.503338886E-04 1.046501687E-03-2.402234264E-03 1.069699865E-03 -9.668533283E-04 9.598054327E-04-1.019309433E-03 2.814402594E-04-2.378215710E-04 -7.466366062E-04-2.769399132E-04 4.849819754E-04 6.416650831E-05-6.489125982E-05 -3.598176606E-04 4.031270330E-04 4.888646388E-04 4.268640454E-04 1.168293880E-03 1.711055564E-04-2.044589986E-03-2.557244630E-05-2.826056014E-04-3.128096704E-04 -1.255410853E-03-3.815759588E-04 8.318801185E-04-3.323118831E-04-1.550599495E-03 1.590834574E-03 1.097150444E-03 2.284424579E-03 2.212945925E-04 9.036768894E-04 3.666893320E-03 2.055834332E-04-1.396624653E-04-3.944685744E-03 -3.992943842E-01-1.221688257E-01 2.016944381E-02 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.958198 -2.645919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1881.7 ( 31.4 MIN) TOTAL WALL CLOCK TIME= 2470.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1881.7 ( 31.4 MIN) TOTAL WALL CLOCK TIME= 2470.0 SECONDS, CPU UTILIZATION IS 76.18% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615515661 -308.6615515661 .000565155 .000000000 7566578 146819 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615526847 -.0000011185 .000147191 .000032141 6749922 239129 3 2 0 -308.6615527774 -.0000000928 .000071054 .000010999 6456544 258233 4 3 0 -308.6615527905 -.0000000131 .000011910 .000007126 6346088 265188 5 4 0 -308.6615527912 -.0000000007 .000003726 .000002815 5925884 291076 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 23.5 SECONDS ( 4.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615527912 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 23.68 TOTAL CPU TIME = 1905.4 ( 31.8 MIN) TOTAL WALL CLOCK TIME= 2502.0 SECONDS, CPU UTILIZATION IS 76.16% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1906.0 ( 31.8 MIN) TOTAL WALL CLOCK TIME= 2502.0 SECONDS, CPU UTILIZATION IS 76.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.84 TOTAL CPU TIME = 1913.9 ( 31.9 MIN) TOTAL WALL CLOCK TIME= 2512.0 SECONDS, CPU UTILIZATION IS 76.19% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012404 -.000337 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401222 -.125044 .022524 .420859 $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -308.6615527912 -9.645769879E-04-8.474986637E-04 2.525599867E-03 1.046785566E-03-1.404646495E-03 -1.938988842E-04-7.113106947E-04-7.121800217E-04 2.289155080E-04 7.899110996E-04 1.331091993E-03-1.213769170E-03-2.713285093E-03-9.363171860E-04 2.002652732E-04 2.047990519E-03-2.570766827E-04 1.063237657E-03-2.450696413E-03 1.082949869E-03 -9.660742074E-04 9.620010358E-04-1.018400309E-03 2.738907126E-04-2.415082547E-04 -7.475647989E-04-2.762783959E-04 4.848508580E-04 6.514320734E-05-6.517786476E-05 -3.605890909E-04 4.038330106E-04 4.881027898E-04 4.236720052E-04 1.181768755E-03 1.730045300E-04-2.037262663E-03 1.787481247E-04-6.534551448E-05-2.983054451E-04 -1.265433912E-03-4.006759119E-04 8.490542581E-04-3.387561174E-04-1.543320394E-03 1.559351431E-03 1.137312457E-03 2.263391140E-03 6.762739418E-04 2.144868032E-03 8.591662407E-04 9.376439269E-04 2.158738601E-06-3.351033376E-03 -4.012220795E-01-1.250439034E-01 2.252437459E-02 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.635919 -1.374001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .12 TOTAL CPU TIME = 1914.0 ( 31.9 MIN) TOTAL WALL CLOCK TIME= 2512.0 SECONDS, CPU UTILIZATION IS 76.19% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1914.0 ( 31.9 MIN) TOTAL WALL CLOCK TIME= 2512.0 SECONDS, CPU UTILIZATION IS 76.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615483218 -308.6615483218 .000914761 .000000000 7566439 146824 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615512126 -.0000028908 .000252275 .000069022 6741492 239692 3 2 0 -308.6615514658 -.0000002532 .000150345 .000024030 6588367 249072 4 3 0 -308.6615515084 -.0000000427 .000030336 .000004369 6403568 260640 5 4 0 -308.6615515097 -.0000000012 .000008685 .000002997 6075422 281048 6 5 0 -308.6615515100 -.0000000003 .000002129 .000000504 5683011 302226 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.6 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615515100 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.78 TOTAL CPU TIME = 1941.8 ( 32.4 MIN) TOTAL WALL CLOCK TIME= 2548.0 SECONDS, CPU UTILIZATION IS 76.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .64 TOTAL CPU TIME = 1942.5 ( 32.4 MIN) TOTAL WALL CLOCK TIME= 2548.0 SECONDS, CPU UTILIZATION IS 76.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.85 TOTAL CPU TIME = 1950.3 ( 32.5 MIN) TOTAL WALL CLOCK TIME= 2558.0 SECONDS, CPU UTILIZATION IS 76.24% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000242 -.001410 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400869 -.126654 .020077 .420880 $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -308.6615515100 -6.087684472E-04-2.310557491E-03 1.554052370E-03 1.127058540E-03-1.205280875E-03 -4.995415438E-06-6.877626360E-04-6.944813545E-04 2.287677347E-04 7.741361065E-04 1.328459942E-03-1.209399244E-03-2.710052232E-03-9.231059534E-04 2.017814903E-04 2.057680172E-03-2.589322083E-04 1.053796242E-03-2.428811268E-03 1.075378450E-03 -9.664615448E-04 9.627297094E-04-1.016353275E-03 2.769910012E-04-2.400352100E-04 -7.473335963E-04-2.774065401E-04 4.840836233E-04 6.473154902E-05-6.621152274E-05 -3.613576529E-04 4.031386374E-04 4.884494538E-04 4.246876455E-04 1.176323145E-03 1.686508168E-04-2.081931355E-03-2.429762544E-04-4.985290174E-04-3.185286050E-04 -1.250040362E-03-3.933964949E-04 8.386702244E-04-3.154026470E-04-1.549327862E-03 1.634383498E-03 1.055706332E-03 2.286268717E-03 6.904725474E-04 2.227391398E-03 9.505164566E-04 4.433453382E-04 1.633334563E-03-2.243546642E-03 -4.008692155E-01-1.266537731E-01 2.007698723E-02 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.637363 -1.276680 .129314 2 C -.864304 -.530843 .052742 3 C .961530 -2.432229 -.016856 4 C 3.512604 -1.858753 -.067350 5 C 4.298409 .642734 -.038569 6 C 2.512447 2.548352 .034053 7 C -.051967 1.967526 .071054 8 H -1.394618 3.477682 .127462 9 H 3.097771 4.488742 .048320 10 H 6.276763 1.092885 -.074512 11 H 4.881597 -3.353338 -.111135 12 H .373542 -4.373279 -.030141 13 C -5.544513 .879441 -.158642 14 H -5.264436 1.881543 -1.922777 15 H -7.447410 .127311 -.179675 16 H -5.396056 2.221373 1.389383 17 H -3.994937 -2.232711 1.910267 18 H -3.968198 -2.645919 -1.364001 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .11 TOTAL CPU TIME = 1950.4 ( 32.5 MIN) TOTAL WALL CLOCK TIME= 2558.0 SECONDS, CPU UTILIZATION IS 76.25% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1950.5 ( 32.5 MIN) TOTAL WALL CLOCK TIME= 2560.0 SECONDS, CPU UTILIZATION IS 76.19% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6615805676 -308.6615805676 .001242879 .000000000 7566324 146844 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6615838462 -.0000032786 .000259845 .000050907 6774571 237204 3 2 0 -308.6615841328 -.0000002865 .000162501 .000022361 6578151 249670 4 3 0 -308.6615841807 -.0000000479 .000038025 .000005063 6403376 259375 5 4 0 -308.6615841819 -.0000000012 .000009798 .000003094 6065222 281300 6 5 0 -308.6615841818 .0000000000 .000002035 .000000582 5675859 302669 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 27.7 SECONDS ( 4.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 6.1, LAST ITERATION= 3.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6615841818 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 27.82 TOTAL CPU TIME = 1978.3 ( 33.0 MIN) TOTAL WALL CLOCK TIME= 2596.0 SECONDS, CPU UTILIZATION IS 76.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .63 TOTAL CPU TIME = 1978.9 ( 33.0 MIN) TOTAL WALL CLOCK TIME= 2596.0 SECONDS, CPU UTILIZATION IS 76.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 7.86 TOTAL CPU TIME = 1986.8 ( 33.1 MIN) TOTAL WALL CLOCK TIME= 2606.0 SECONDS, CPU UTILIZATION IS 76.24% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012309 -.000337 -.001315 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401427 -.127981 .021535 .421885 $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -308.6615841818 -6.556679828E-04-1.882932099E-03 7.834356669E-04 1.195749678E-03-1.092338299E-03 1.201935730E-04-7.110006452E-04-7.035734623E-04 2.332444106E-04 7.788492411E-04 1.333647445E-03-1.217481217E-03-2.712124331E-03-9.256439484E-04 2.020770920E-04 2.059755748E-03-2.522006860E-04 1.045388258E-03-2.408271402E-03 1.071859387E-03 -9.659279579E-04 9.600318662E-04-1.017265529E-03 2.824375141E-04-2.384207285E-04 -7.466821129E-04-2.772916340E-04 4.844640575E-04 6.478976825E-05-6.459774000E-05 -3.614391627E-04 4.029656436E-04 4.888801422E-04 4.206344056E-04 1.176723656E-03 1.734648350E-04-2.055370656E-03 2.045193108E-05-2.180640400E-04-3.032029878E-04 -1.258215114E-03-3.892293738E-04 8.496783439E-04-3.348177919E-04-1.548364368E-03 1.584732482E-03 1.108276680E-03 2.286694668E-03 6.083355021E-04 1.864366708E-03 5.528873061E-04 5.032665707E-04 1.170587823E-03-1.487747134E-03 -4.014271832E-01-1.279811487E-01 2.153495850E-02 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = .02 TOTAL CPU TIME = 1986.8 ( 33.1 MIN) TOTAL WALL CLOCK TIME= 2606.0 SECONDS, CPU UTILIZATION IS 76.24% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C -.000332305 -.000581232 .002837031 2 C .001168052 -.001119147 .000083028 3 C -.000717391 -.000699331 .000220961 4 C .000785438 .001334458 -.001219434 5 C -.002710608 -.000932661 .000202233 6 C .002051782 -.000251818 .001047734 7 C -.002405121 .001073038 -.000964462 8 H .000960215 -.001018164 .000281058 9 H -.000238393 -.000746789 -.000277175 10 H .000484475 .000064378 -.000064352 11 H -.000360780 .000403150 .000488924 12 H .000424311 .001171658 .000177056 13 C -.002054523 -.000028835 -.000264483 14 H -.000306802 -.001255124 -.000397570 15 H .000839885 -.000331781 -.001549261 16 H .001591116 .001093899 .002273509 17 H .000661369 .002100408 .000812666 18 H .000159279 -.000276108 -.003687463 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C C X Y Z X Y Z 1 C X .539361 .007070 -.004505 -.212238 -.030577 .003984 Y .007070 .598816 .002769 -.028833 -.121979 .000737 Z -.004505 .002769 .642625 .002249 .001426 -.092333 2 C X -.212238 -.028833 .002249 .732401 .009202 -.013078 Y -.030577 -.121979 .001426 .009202 .776009 .006086 Z .003984 .000737 -.092333 -.013078 .006086 .228070 3 C X -.034652 .026678 .001614 -.246374 .043542 .004077 Y -.006301 .013711 -.000053 .141155 -.261381 -.005678 Z .001460 -.001145 .005444 .005437 -.003919 -.094545 4 C X .002791 .006016 -.000917 -.058924 .082621 .003092 Y .004372 -.004381 -.000603 .011388 .085355 .000546 Z -.000034 -.000905 .006337 .001811 -.000405 .011928 5 C X .000286 -.000736 .000175 -.004134 .024988 .000090 Y -.002588 -.002046 .000801 .027429 -.106096 -.002292 Z -.000098 -.000012 -.000574 .000448 -.002250 -.010379 6 C X -.000474 -.000701 .000581 .009845 -.120639 -.002296 Y .001600 -.004787 -.000867 -.051871 .018432 .001492 Z .000050 .000075 .008893 -.000551 .002761 .011718 7 C X -.006610 -.035606 -.001051 -.186167 -.010906 .002477 Y -.004700 -.002921 -.000202 -.099915 -.342830 -.000972 Z .000316 .001390 .007118 .000554 -.003147 -.091501 8 H X -.000024 .000586 -.000066 .012463 -.010101 -.000309 Y .001446 .000476 .000132 .026883 -.019556 -.000988 Z -.000057 -.000047 -.005002 .000127 -.000200 .006473 9 H X .000284 -.001299 -.000092 -.006551 -.000529 .000343 Y .000283 -.000203 -.000036 -.000916 .001870 -.000054 Z .000054 .000006 -.000085 .000219 -.000088 .008191 10 H X .000056 .000115 -.000059 .000969 .000567 -.000003 Y -.000058 .000125 -.000003 .000592 -.001120 -.000013 Z .000012 .000095 -.001046 -.000112 -.000025 -.000540 11 H X -.000365 .001643 -.000036 -.005317 -.003108 .000293 Y -.000266 .000304 -.000030 -.002603 .000732 .000021 Z -.000015 .000032 -.000101 .000269 -.000036 .008939 12 H X .001149 .000701 .000015 .011410 .026180 .000228 Y -.001852 .000970 -.000278 -.012695 -.021029 -.000094 Z .000030 .000531 -.002938 -.000533 -.001109 .006502 13 C X -.141433 .053117 -.007227 -.025891 .030375 -.004002 Y .052476 -.166932 .008804 -.006167 .013628 -.001458 Z -.008152 .008662 -.099283 .000996 -.001333 .000698 14 H X .003424 .014962 -.024600 .001569 -.000483 -.000503 Y -.004173 -.014973 .027259 -.001309 .001153 -.000553 Z .001499 .000197 -.001521 .000375 .000056 .000151 15 H X -.023362 -.011616 .000340 -.000432 .005562 -.000718 Y .032849 .010454 .000087 .002561 -.005586 .000835 Z -.004011 -.001580 .000037 -.000192 .000709 .000536 16 H X .002415 .019056 .021051 .001243 -.000421 .000464 Y -.002600 -.019752 -.023534 -.001115 .000725 .000193 Z -.000676 .005091 .004820 -.000064 -.000403 .000027 17 H X -.063505 -.021750 .042990 -.012971 -.020688 .033619 Y -.021432 -.114213 .108901 -.004486 -.005123 .011056 Z .040490 .107113 -.266887 -.000713 -.000339 .002427 18 H X -.063547 -.026540 -.030995 -.012156 -.028491 -.027663 Y -.027583 -.171867 -.126169 -.004073 -.008623 -.008785 Z -.032178 -.128074 -.203738 .002754 .002661 .003685 3 4 C C X Y Z X Y Z 3 C X .792656 .042675 -.013457 -.377637 -.003924 .006535 Y .042675 .829072 .008914 -.092627 -.177394 .000818 Z -.013457 .008914 .184164 .005833 -.000728 -.088357 4 C X -.377637 -.092627 .005833 .808018 -.044580 -.013647 Y -.003924 -.177394 -.000728 -.044580 .823593 .010400 Z .006535 .000818 -.088357 -.013647 .010400 .186332 5 C X .004213 -.049546 -.000606 -.184101 -.106387 .000222 Y -.118807 .019331 .002145 -.015928 -.358688 -.003873 Z -.001745 .001336 .013759 .001544 -.002836 -.089566 6 C X -.099053 .029882 .002075 .088308 .071776 -.000382 Y .030901 -.011711 -.000603 .002177 -.066037 -.001440 Z .002330 -.000678 -.010291 -.001550 -.002799 .013723 7 C X .086957 .001596 -.001286 -.059951 -.054769 .000217 Y .067914 -.064576 -.002409 -.051665 -.050829 .000349 Z -.000049 -.001328 .013843 -.000167 .000171 -.010301 8 H X .000104 -.003204 .000105 -.000215 -.001184 -.000009 Y -.003328 -.005318 -.000116 -.001300 -.000067 .000012 Z .000223 -.000176 .008131 -.000089 .000016 -.000469 9 H X -.001020 .000715 .000014 -.003307 .003907 .000313 Y .000627 .000993 .000015 .004451 -.001749 -.000266 Z .000006 .000042 -.000473 .000354 -.000278 .008591 10 H X .001590 -.001681 .000111 -.005204 .002892 .000303 Y -.000983 -.006318 -.000234 -.037601 -.001404 .000684 Z .000184 -.000244 .008120 -.000487 -.000255 .006057 11 H X -.017499 .030469 .000911 -.212565 .148976 .005198 Y -.009941 .010704 .000273 .153938 -.239358 -.005620 Z .000562 -.000688 .006773 .004488 -.004621 -.051661 12 H X -.098196 -.082193 -.000259 -.004747 -.038161 -.000236 Y -.084096 -.349268 -.002715 .002809 -.002861 -.000177 Z -.000041 -.002004 -.050559 .000303 .000759 .006591 13 C X -.004570 -.004134 -.000227 -.000714 .001545 .000289 Y -.003937 -.002008 .000430 -.000893 .000523 .000221 Z .000445 .000132 .001083 .000307 .000104 .000386 14 H X -.000327 .000430 .000292 .000341 .000122 .000014 Y .000405 -.000205 -.000336 -.000319 -.000145 .000001 Z -.000495 -.000058 -.000007 .000128 .000042 .000012 15 H X -.001326 -.000873 -.000036 -.000302 .000272 .000091 Y .001615 .000829 -.000031 .000060 -.000455 -.000086 Z -.000263 -.000097 .000310 .000013 .000099 -.000081 16 H X -.000385 .000344 -.000243 .000292 .000023 -.000036 Y .000449 -.000170 .000184 -.000221 -.000083 .000022 Z .000333 .000164 -.000093 -.000048 -.000014 -.000004 17 H X -.000008 -.000962 -.001061 .000641 -.000218 -.001100 Y .002348 .000354 -.000515 -.001352 -.000939 -.000710 Z -.000373 .000403 .001355 .000611 .000022 .000326 18 H X .000659 -.001326 .000806 .000539 -.000273 .000573 Y .002963 .000483 .000787 -.001124 -.000598 .001003 Z .000643 -.000418 .001232 -.000652 -.000081 .000195 5 6 C C X Y Z X Y Z 5 C X .865720 .014607 -.014660 -.271918 .154099 .006747 Y .014607 .768539 .009885 .070611 -.285284 -.005047 Z -.014660 .009885 .182911 .005305 -.006693 -.089866 6 C X -.271918 .070611 .005305 .763733 .014899 -.011928 Y .154099 -.285284 -.006693 .014899 .863156 .010186 Z .006747 -.005047 -.089866 -.011928 .010186 .186842 7 C X -.057674 .082659 .002663 -.358359 -.089011 .003573 Y .012665 .081126 .000889 .003153 -.174507 -.001703 Z .001748 -.000249 .013580 .005540 .000234 -.089704 8 H X -.005559 -.002971 .000224 -.018145 .030628 .001073 Y -.002414 .000931 -.000060 -.009965 .010582 .000281 Z .000199 -.000118 .008345 .000298 -.000531 .006270 9 H X .012761 .027478 .000308 -.098945 -.085300 -.000128 Y -.012937 -.019145 -.000096 -.083112 -.353544 -.002150 Z -.000282 -.001133 .006931 -.000261 -.002646 -.051227 10 H X -.360917 -.064262 .005962 -.018056 -.010872 .000359 Y -.066289 -.088914 .000785 .029749 .011475 -.000543 Z .005384 .000747 -.050549 .001091 .000323 .006263 11 H X .012374 -.012042 -.000307 .000366 -.002990 .000091 Y .028141 -.018477 -.000928 -.003521 -.005337 -.000111 Z .000344 -.000405 .006696 .000081 -.000183 .008153 12 H X -.006503 -.000359 .000349 -.000952 .000616 .000020 Y -.001137 .001865 -.000063 .000734 .000922 -.000001 Z .000335 -.000154 .008758 -.000050 .000029 -.000449 13 C X .000030 .000070 -.000032 .000041 .001305 .000151 Y 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.006428 Y -.053530 .805720 .010836 .157528 -.247036 -.007194 Z -.014138 .010836 .184432 .005994 -.006501 -.050199 8 H X -.209448 .157528 .005994 .225867 -.166150 -.007387 Y .151456 -.247036 -.006501 -.166150 .255833 .007753 Z .006428 -.007194 -.050199 -.007387 .007753 .033010 9 H X -.004438 -.037421 -.000344 .001231 .000674 -.000125 Y .002717 -.002646 -.000193 -.000656 .001199 .000130 Z .000141 .000492 .006692 -.000123 .000092 -.005201 10 H X -.000928 .004255 .000307 -.001018 -.000330 .000001 Y .003412 -.003880 -.000292 .001246 .000276 -.000014 Z .000280 -.000258 .008604 .000024 .000007 .000066 11 H X -.000239 -.001218 -.000009 -.000012 .000133 -.000038 Y -.001175 .000092 .000017 .000102 -.000021 .000032 Z -.000054 .000069 -.000385 -.000035 .000028 -.001324 12 H X -.003430 .003932 .000318 .000440 .001214 .000037 Y .004469 -.001853 -.000255 -.000522 -.001150 .000021 Z .000341 -.000177 .007701 .000005 -.000046 -.000007 13 C X .000342 .000177 -.000096 -.002303 .000245 -.000056 Y -.002113 .000334 -.000393 -.001388 .000036 -.000005 Z .000276 .000459 -.000846 -.000011 -.000140 .000784 14 H X -.000166 -.000193 -.000070 -.000754 -.000329 -.000799 Y -.000005 .000215 -.000330 -.000326 .000159 -.000143 Z -.000291 .000847 .000634 .000020 -.000586 -.000520 15 H X .000402 .000045 .000023 .000124 .000173 .000061 Y -.000208 -.001228 -.000104 -.000393 .000692 .000028 Z .000093 .000001 .000364 .000067 .000031 -.000455 16 H X -.000478 -.000150 .000104 -.001748 -.000501 .000923 Y -.000008 -.000261 .000559 -.000822 .000575 .000075 Z .000213 -.001303 .000302 -.000017 .000703 -.000018 17 H X -.002712 .001130 .000065 .000149 -.000136 .000855 Y -.002169 -.000340 -.000180 .000171 .000003 .000621 Z .000318 -.000291 -.000246 -.000044 -.000110 .000043 18 H X -.004456 .001068 -.000159 .000167 -.000030 -.000713 Y -.002357 .000240 -.000190 .000254 .000184 -.000395 Z -.000305 -.000110 -.000137 -.000017 .000096 .000145 9 10 H H X Y Z X Y Z 9 H X .099266 .089755 .000060 .001137 -.000787 -.000152 Y .089755 .367987 .003295 .000686 .001144 .000073 Z .000060 .003295 .033356 -.000122 .000140 -.005387 10 H X .001137 .000686 -.000122 .376052 .069912 -.006004 Y -.000787 .001144 .000140 .069912 .087959 -.000489 Z -.000152 .000073 -.005387 -.006004 -.000489 .033518 11 H X .000375 -.000457 -.000018 .001056 .000821 -.000096 Y .001178 -.001106 -.000051 -.000707 .001184 .000091 Z .000019 .000002 -.000021 -.000135 .000104 -.005028 12 H X .000095 -.000050 -.000029 -.000437 -.001594 -.000043 Y -.000057 -.000125 .000026 -.000021 -.000339 -.000028 Z -.000025 .000024 -.001331 .000025 .000030 .000027 13 C X .000113 -.000035 -.000023 -.000054 -.000001 .000005 Y -.000088 -.000114 -.000009 -.000029 -.000007 -.000017 Z .000011 .000024 -.000064 .000035 .000001 -.000024 14 H X .000013 .000023 -.000046 .000069 -.000018 -.000016 Y .000034 .000031 .000001 .000019 .000015 .000015 Z -.000054 .000000 .000015 .000037 -.000027 -.000017 15 H X -.000031 -.000037 .000002 -.000042 -.000003 .000004 Y .000052 .000009 -.000002 -.000021 .000038 .000004 Z -.000001 -.000005 .000023 .000004 .000000 -.000016 16 H X .000007 .000014 .000037 .000075 -.000025 .000009 Y .000048 .000015 .000011 .000007 .000024 -.000006 Z .000060 -.000003 .000015 -.000033 .000032 .000004 17 H X -.000235 -.000107 -.000059 .000009 .000035 .000150 Y -.000095 -.000047 .000051 .000004 .000014 .000147 Z .000048 .000016 .000022 .000039 -.000026 -.000047 18 H X -.000329 -.000107 .000090 .000009 .000064 -.000081 Y -.000156 -.000055 -.000017 -.000042 .000041 -.000187 Z .000004 .000010 -.000004 -.000002 .000050 -.000027 11 12 H H X Y Z X Y Z 11 H X .219965 -.163669 -.005392 .001171 -.000671 -.000125 Y -.163669 .251992 .005715 .000713 .001157 .000060 Z -.005392 .005715 .033583 -.000153 .000110 -.005498 12 H X .001171 .000713 -.000153 .099574 .091195 -.000327 Y -.000671 .001157 .000110 .091195 .376030 .002446 Z -.000125 .000060 -.005498 -.000327 .002446 .032463 13 C X -.000440 -.000084 .000048 .000059 .000331 -.000078 Y -.000370 -.000026 -.000043 -.000105 .000285 -.000065 Z .000053 .000002 -.000113 -.000039 .000137 -.000327 14 H X .000068 -.000030 -.000021 .000067 -.000129 -.000055 Y .000020 -.000003 .000040 -.000057 .000093 .000075 Z -.000025 -.000007 -.000016 .000056 -.000097 -.000009 15 H X -.000152 .000008 .000008 .000036 .000062 -.000029 Y .000145 .000017 -.000006 -.000021 -.000036 .000034 Z -.000012 -.000008 -.000041 .000004 -.000005 .000040 16 H X .000065 -.000036 .000022 .000088 -.000188 .000034 Y .000034 -.000017 -.000021 -.000083 .000154 -.000065 Z .000032 .000002 .000002 -.000038 .000063 .000011 17 H X -.000037 .000080 .000118 .000038 .000808 .000610 Y -.000025 -.000015 .000029 .000073 .000059 .000535 Z .000091 .000003 .000000 .000252 -.000329 -.000596 18 H X .000000 .000073 -.000079 -.000084 .000991 -.000410 Y -.000059 .000007 -.000044 .000041 .000476 -.000838 Z -.000068 -.000009 -.000003 -.000362 .000511 -.000357 13 14 C H X Y Z X Y Z 13 C X .593442 .059251 -.005726 -.064763 -.019788 .034778 Y .059251 .586166 .009275 -.021531 -.123740 .117879 Z -.005726 .009275 .640451 .036843 .112809 -.269208 14 H X -.064763 -.021531 .036843 .068012 .020236 -.040669 Y -.019788 -.123740 .112809 .020236 .134351 -.131705 Z .034778 .117879 -.269208 -.040669 -.131705 .294692 15 H X -.300439 -.099610 -.002265 -.004891 -.002212 -.000387 Y -.101001 -.098823 -.001152 -.017771 -.007028 -.000814 Z -.001763 -.000833 -.059427 .032611 .013433 .001059 16 H X -.061724 -.016169 -.018268 .000371 .004162 .005103 Y -.013987 -.172844 -.132591 .001597 .013202 .015114 Z -.015260 -.133461 -.218385 -.003584 -.022708 -.024310 17 H X .002704 .015518 -.024293 -.003279 .004351 -.000205 Y -.003004 -.015957 .028511 .004501 -.004099 .000280 Z .001003 .000295 -.001785 -.000601 -.000038 .001600 18 H X .001729 .020710 .019910 .000845 -.001030 -.000313 Y -.002771 -.021311 -.023370 -.001163 .000506 .000425 Z -.000085 .004907 .004597 .000367 -.000305 .000841 15 16 H H X Y Z X Y Z 15 H X .334946 .109490 .001799 -.001689 -.000696 .000346 Y .109490 .106502 .000141 -.023355 -.009180 .001037 Z .001799 .000141 .056936 -.028569 -.011492 .000670 16 H X -.001689 -.023355 -.028569 .064073 .014372 .019845 Y -.000696 -.009180 -.011492 .014372 .189030 .147370 Z .000346 .001037 .000670 .019845 .147370 .232597 17 H X .000837 -.000969 -.000235 .001048 -.001016 .000561 Y -.000253 .001408 -.000391 -.001308 .000702 -.000369 Z -.000801 -.000045 -.000129 -.000033 .000330 .001098 18 H X .000924 -.000698 .000597 -.003175 .004344 -.000997 Y -.000115 .001633 -.000006 .004328 -.003804 .001275 Z .000986 -.000304 .000090 -.000623 .001439 .001330 17 18 H H X Y Z X Y Z 17 H X .076771 .021728 -.044295 .001491 .002913 -.005295 Y .021728 .124900 -.121245 .004441 .012683 -.023596 Z -.044295 -.121245 .285423 .004640 .013715 -.025850 18 H X .001491 .004441 .004640 .077836 .028117 .034021 Y .002913 .012683 .013715 .028117 .190944 .144531 Z -.005295 -.023596 -.025850 .034021 .144531 .219972 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX .703258853 .044000542 -.010853887 D/DY -.074318806 .631677548 .025137283 D/DZ .140342035 .081443053 1.047787767 C D/DX 1.356389869 .442843092 -.076685000 D/DY .667588903 -.474294253 .005833696 D/DZ -.151856718 -.011281153 -.186982203 C D/DX -1.041547256 .163384913 -.001176176 D/DY .344986349 .679844543 -.009484833 D/DZ .011098520 .030983296 -.837741097 C D/DX .142208740 -.423156755 -.034247420 D/DY -.653204050 .482601261 .041314794 D/DZ -.003602214 .020201195 -.654543873 C D/DX .438190145 .333750044 -.022631412 D/DY .423244554 -.754113330 .000188768 D/DZ -.044952099 .003754500 -.839552698 C D/DX .008552499 .162349360 -.007335606 D/DY .336611953 .839258856 .016328980 D/DZ -.019669088 -.023650657 -.653526286 C D/DX -.680382645 -.532053403 -.016782175 D/DY -.906376845 -.062588277 .029896314 D/DZ .008137027 .034382376 -.800113072 H D/DX .018515119 .470884957 .027479201 D/DY .561979066 -.108380098 -.017956133 D/DZ .038206211 -.026735230 .674622081 H D/DX .217058432 -.271183020 .002484272 D/DY -.342843380 -.591253596 -.017391425 D/DZ .007582086 -.003239201 .706376653 H D/DX -.660696878 -.231841265 .024693348 D/DY -.221149638 .309284552 -.003174186 D/DZ .019190183 -.008428495 .742237713 H D/DX -.177648463 .504041451 .024949047 D/DY .534747729 -.186666087 -.026915227 D/DZ .005336962 -.007586948 .711721911 H D/DX .270603234 -.348229401 .001308938 D/DY -.308624505 -.527785489 -.009514601 D/DZ .001935411 -.010497202 .673046377 C D/DX .074594916 .254543949 -.016940403 D/DY .087858305 .275808670 .068772663 D/DZ -.041192570 .038289144 .629107874 H D/DX .392150732 -.120940727 .244772803 D/DY .097935907 -.075322024 .441413388 D/DZ .106199071 .465226916 -.515871137 H D/DX -1.012878463 -.228916836 -.015197390 D/DY -.443646811 .181384031 -.002111007 D/DZ -.006161351 .005883711 .379642360 H D/DX .413912324 -.126950904 -.176394782 D/DY .123270633 -.279341898 -.492700779 D/DZ -.061457851 -.533164650 -.342414705 H D/DX -.248899820 -.061187861 .104170689 D/DY -.049800481 -.047328234 .460848469 D/DZ .205350440 .527269038 -.494277007 H D/DX -.158931153 -.016041874 -.049259618 D/DY -.092249530 -.320263131 -.511748766 D/DZ -.197690128 -.571100742 -.236232147 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 C 12.00000 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 H 1.00782 12 H 1.00782 13 C 12.00000 14 H 1.00782 15 H 1.00782 16 H 1.00782 17 H 1.00782 18 H 1.00782 * * * WARNING, MODE 7 HAS BEEN CHOSEN AS A VIBRATION WHILE MODE 1 IS ASSUMED TO BE A TRANSLATION/ROTATION. PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 34.55 29.38 14.59 11.51 10.63 REDUCED MASS: 3.58045 3.76049 4.33066 5.81409 5.03424 IR INTENSITY: .00018 .00032 .00065 .00006 .00014 1 C X -.00099906 -.03675993 .05613149 -.00694181 -.06960685 Y -.00520819 .09453878 .02861399 .08908986 .00621748 Z -.01587864 .00781197 .12164074 -.03496159 .10404845 2 C X -.00098801 -.01837392 .05646430 -.00752954 -.07194635 Y -.00317006 .02501572 .02213543 .09269966 .00612291 Z -.00091303 .00776343 .04953497 -.01761906 .06354843 3 C X .00242787 -.06513981 .05142048 -.00400493 -.07231197 Y -.00506177 -.01961463 .01779120 .09483577 .00719283 Z .13114203 .01118624 .02348942 -.00658213 .04339723 4 C X .00214471 -.05151255 .05219487 -.00466826 -.07420910 Y -.00500086 -.08294100 .01265677 .09806564 .00790123 Z .13910873 .01246084 -.04165285 .00870023 .00673559 5 C X -.00095142 .01051429 .05756457 -.00765266 -.07477741 Y -.00240775 -.10369135 .01132080 .10024399 .00844170 Z .01535196 .00982552 -.08279386 .01350292 -.01094088 6 C X -.00401191 .05883472 .06277497 -.01117092 -.07463393 Y -.00078172 -.05865583 .01599329 .09817067 .00745311 Z -.11439076 .00626410 -.05686287 .00257231 .00890413 7 C X -.00437258 .04368839 .06186250 -.01034488 -.07275433 Y -.00154707 .00502632 .02116757 .09503090 .00667946 Z -.12190157 .00539359 .00863985 -.01276610 .04567867 8 H X -.00700988 .08166022 .06584625 -.01392567 -.07300060 Y .00016784 .03955520 .02481633 .09310178 .00524505 Z -.22400596 .00247605 .02744504 -.02076437 .06027152 9 H X -.00647872 .10641607 .06682297 -.01287963 -.07474577 Y .00104536 -.07403366 .01532641 .10017674 .00777478 Z -.21029617 .00400375 -.08795307 .00618782 -.00440778 10 H X -.00094114 .02195268 .05851370 -.00824532 -.07648835 Y -.00215543 -.15240286 .00771664 .10234074 .00868337 Z .02164187 .01031723 -.13380593 .02551455 -.03935162 11 H X .00420865 -.08980916 .04803475 -.00116600 -.07383684 Y -.00574279 -.11647658 .00882740 .10009631 .00921645 Z .24341202 .01515088 -.06108307 .01710648 -.00835713 12 H X .00498215 -.11372544 .04740224 -.00239547 -.07205515 Y -.00615704 -.00467978 .01864377 .09293571 .00699162 Z .23047940 .01263912 .05462794 -.01003557 .05669222 13 C X -.00275231 .01875129 .05411584 -.00797403 -.07368058 Y -.00340798 .13993362 .02523624 .09040003 .00180680 Z .01478936 -.03132981 .10550451 -.02595389 .10332651 14 H X -.02620225 .05913802 .03330072 -.00541802 -.08801700 Y .00282019 .11261042 -.00679513 .09997695 -.01008075 Z .01442684 -.04028175 .08269893 -.02001651 .09275470 15 H X -.00312998 -.00084169 .05256247 -.00767396 -.07254485 Y -.00260585 .18889259 .02694910 .08981786 .00192512 Z .03543188 -.03808954 .14378454 -.03334611 .12487602 16 H X .01897873 .04035778 .07462768 -.01062520 -.06152930 Y -.00881369 .15286128 .05421936 .08151542 .01495774 Z .01787011 -.04396116 .07966544 -.01752974 .09217255 17 H X -.00105893 -.06947770 .08784266 -.01326016 -.04953323 Y -.03154376 .12948371 .07149527 .07538138 .02372779 Z -.03089372 .02060733 .15314742 -.04408263 .11931171 18 H X .00099967 -.06549118 .02579243 .00007904 -.08667153 Y .01625898 .08172973 -.00827829 .10095398 -.01108576 Z -.03643837 .02509591 .16080210 -.04783299 .12240069 TRANS. SAYVETZ X -.12980674 -.51002394 5.99548188 -.79954551 -7.74116873 Y -.35603836 .35567739 2.07357028 10.04606161 .67959043 Z .62980714 .32021756 1.95260946 -1.02321983 4.99756346 TOTAL .73503071 .69940697 6.63763364 10.12963996 9.23921950 ROT. SAYVETZ X-15.99632048 -1.19093228 -4.15212134 .44817768 -1.43582417 Y -5.34814265 -3.78192886 25.18415634 -5.66880783 15.06221991 Z .60709878-39.03328335 -2.70455269 1.77326516 .78387188 TOTAL 16.87760254 39.23414985 25.66703036 5.95656904 15.15079254 6 7 8 9 10 FREQUENCY: 4.20 38.60 207.16 245.80 330.47 REDUCED MASS: 6.13505 2.09882 2.41326 3.02301 1.11515 IR INTENSITY: .00007 .00091 .04474 .00863 .00658 1 C X .02814384 .00176491 .00741411 -.01448616 -.00481378 Y -.00229221 -.00005049 .01461563 -.01470642 -.00296164 Z .03295298 -.09694601 .07373583 .03768335 -.05633494 2 C X .02834675 .00375590 .00049381 -.00260985 .00000924 Y .00174885 -.00060800 .02557037 -.08416881 -.00635155 Z .06853477 -.04312595 -.09256226 -.02757442 .01658580 3 C X .03182481 -.00032119 -.01150494 .03406084 .00536917 Y .00464847 -.00550169 .01421111 -.04763601 -.00320791 Z .07711733 -.03754818 -.09876171 -.03585355 .03918320 4 C X .03212498 .00132054 -.00513273 .02409788 .00373098 Y .00871070 -.01252763 -.00835102 .02563173 .00324618 Z .11158788 -.00355418 .01413095 .00085264 -.00242086 5 C X .02816846 .00800722 .01449016 -.03522522 -.00039301 Y .00954131 -.01459447 -.01603732 .04397972 .00515246 Z .13838658 .02805938 .10826224 .03619366 -.03571369 6 C X .02452804 .01287792 .02553997 -.08029606 -.00309513 Y .00672007 -.01058600 -.00114350 .00109161 -.00039688 Z .12940610 .02346752 .01294743 .00034180 .01988803 7 C X .02474586 .00994461 .01687976 -.05528668 -.00095892 Y .00283774 -.00368985 .02117378 -.06869592 -.00652190 Z .09490345 -.01198755 -.09675263 -.03628187 .04106546 8 H X .02212109 .01392916 .02479590 -.08494448 .00114746 Y .00071964 -.00015024 .03153541 -.10036727 -.00606076 Z .08865088 -.01308645 -.13570738 -.05171420 .04111083 9 H X .02144437 .01783162 .04173206 -.13259283 -.00861754 Y .00728154 -.01253193 -.00637730 .01676641 .00121896 Z .14941429 .04866304 .04786250 .01043820 .02308367 10 H X .02805174 .00980407 .02032075 -.04559068 -.00226828 Y .01268344 -.01984885 -.03180741 .08916341 .00958504 Z .16518762 .05666283 .23411229 .08157843 -.08831832 11 H X .03461131 -.00230570 -.01658997 .06549188 .00631243 Y .01072525 -.01586245 -.01960151 .06245376 .00592467 Z .11773970 .00110435 .05037230 .01076530 -.01681644 12 H X .03492383 -.00594076 -.02780006 .08687839 .01124866 Y .00393860 -.00379936 .01906897 -.06282409 -.00502830 Z .05631311 -.05896207 -.13698528 -.04990570 .05831799 13 C X .02860193 .00120876 -.04421939 .11805513 .00174862 Y -.00415137 .03458724 -.03815502 .10456792 .00918130 Z .01451511 .17622411 .03399023 .00980961 -.01026903 14 H X .04818987 -.06946284 -.18520867 .18150113 -.35259213 Y -.00037734 .19211028 -.17089363 .05208135 -.29851103 Z .01964508 .25166246 -.06436251 -.00958019 -.24150358 15 H X .02948603 -.00216213 -.03205600 .06300575 -.02459482 Y -.00687883 .04405063 -.07202492 .24160027 .06349202 Z -.00950564 .18741112 .23018439 .03385090 .54651525 16 H X .00854061 .07335746 .03935336 .21840559 .37016386 Y -.00664911 -.09925498 .08297541 .12064352 .25811064 Z .01860227 .28835452 -.07921783 -.01426260 -.26381198 17 H X .00788136 .02394939 .11876288 -.03122738 -.03034519 Y -.00683596 -.20442641 .14389008 .06226511 -.05674295 Z .02680980 -.20568128 .16838553 .07660271 -.09156478 18 H X .04773942 -.02029393 -.05721704 -.10977226 .00733030 Y .00018362 .17310147 -.10504738 -.04200099 .04628767 Z .02608336 -.25082902 .19732228 .08376253 -.10396083 TRANS. SAYVETZ X 3.00301997 .50171324 -.02695614 .07252587 -.00322316 Y .34806927 -.10184480 .01332237 -.03601149 -.00390032 Z 8.67294713 .72275810 -.02414665 -.00506772 .00578773 TOTAL 9.18473152 .88570187 .03856397 .08113267 .00768760 ROT. SAYVETZ X 2.23436365 9.42316599 -.44108876 .04652059 -.39936016 Y-15.13689875 7.76935287 .28834111 .27481645 .27423643 Z 2.23932647 -5.71490603 -.19849706 .07305394 -.04006848 TOTAL 15.46391502 13.48402953 .56311719 .28814081 .48610662 11 12 13 14 15 FREQUENCY: 440.15 465.32 534.52 600.56 703.33 REDUCED MASS: 3.64459 2.75161 2.61671 3.66254 6.41818 IR INTENSITY: .02705 .00012 .23987 .01063 .00146 1 C X .07448956 -.00030433 -.02585347 .12399363 .00196913 Y -.06506978 -.00040648 -.01293875 .11802109 .00247137 Z .00010610 -.00185356 .00799245 -.01036071 .00125813 2 C X -.00659309 -.00022265 -.00834992 .09133680 -.01342264 Y .06585898 -.00072424 -.00427198 -.00396969 .05542348 Z .00974959 .00007780 .16759999 .02467960 .00113549 3 C X -.07254692 -.00258198 .00331139 .01763409 .07295499 Y .03580508 .00164953 .01001652 -.08437207 .10022757 Z -.00560690 -.11876266 -.02365186 .00112465 -.00026886 4 C X -.08105293 .00330595 .00608691 -.00406098 .12110008 Y -.02370829 -.00167531 .00964567 -.05379627 -.07032121 Z -.00401703 .12147488 -.07471880 -.01252868 -.00361279 5 C X -.06241690 .00026336 .02256362 -.10438515 .01021602 Y -.03232279 .00032020 .00188087 -.01410213 -.05495571 Z .01084562 -.00264103 .11383371 .01915221 -.00147424 6 C X -.01241408 -.00276752 .00996885 -.06101796 -.07895060 Y .01822158 .00220345 -.00311827 .02613311 -.11600289 Z -.00503037 -.11782258 -.07696904 -.01054445 -.00011343 7 C X -.02374479 .00236219 .00650002 -.02765511 -.10834816 Y .07669687 -.00234107 -.00489814 .00676616 .06076966 Z -.00555059 .12186625 -.02515732 .00390253 .00309420 8 H X -.00710736 .00625159 .01323940 -.10858532 -.05740892 Y .09121799 -.00518934 .00743653 -.06750797 .10545822 Z -.01748676 .27764746 -.17754720 -.02233930 .00361176 9 H X .04854128 -.00641960 -.00203164 -.02159497 -.01741315 Y .00007362 .00500360 .00222971 .01395911 -.13675630 Z -.01438406 -.27626008 -.23819143 -.04658227 -.00067573 10 H X -.05527438 -.00001354 .02491418 -.11058233 -.02705960 Y -.06829060 .00086447 .00003788 .00474356 .10881070 Z .02195134 -.01337130 .21141614 .02585614 .00287829 11 H X -.09994162 .00580556 -.00495457 .06426505 .07292389 Y -.03852273 -.00352052 .00399436 .01017690 -.11463645 Z -.01214559 .27342461 -.24501275 -.04966249 -.00117807 12 H X -.14633422 -.00586026 .01215424 -.03923998 .00982351 Y .05860097 .00332592 .00801336 -.06529715 .11715443 Z -.01595880 -.27443532 -.19024145 -.02775414 .00251648 13 C X .14974401 -.00001547 -.01141640 -.01212937 -.00493980 Y -.05776697 .00076415 .00384585 .01026344 .01218796 Z .00520958 -.00035064 -.01121812 -.00255599 -.00096437 14 H X .19610966 -.01233053 -.00744969 -.16597860 -.00331303 Y -.08371189 -.01295189 -.03856105 .03056673 .01060075 Z -.00192875 -.00997515 -.03456418 -.01571979 -.00178792 15 H X .10971639 -.00165395 -.01932717 .07739085 -.00682845 Y .04289671 .00414575 .02348511 -.22222342 .01772248 Z .01997608 .02600563 .01014574 .02890377 .00046137 16 H X .22718512 .01369309 .01035971 -.15806693 -.00182668 Y -.05163052 .01197161 .03545733 .02953870 .01237189 Z -.00861607 -.01165595 -.04082987 -.00511340 -.00118477 17 H X .09688767 -.00731720 -.15379622 .09654381 .00577792 Y -.09775838 -.00764493 -.15306618 .09566111 .00648738 Z -.01420678 -.00730598 -.09556290 -.02697458 .00385215 18 H X .12717088 .00631090 .08039349 .12402450 .00854845 Y -.04845276 .00497597 .10436038 .12448058 .00072957 Z -.02515291 -.00844870 -.12476702 -.01799627 .00213157 TRANS. SAYVETZ X .08642030 -.00107121 -.01313014 .04087502 -.00995922 Y .01546827 -.00152878 -.00472310 .01306270 .00654664 Z -.00001201 -.00070395 .00013786 -.00418395 -.00064212 TOTAL .08779371 .00199505 .01395447 .04311504 .01193553 ROT. SAYVETZ X .00027222 .00978820 -.06465242 -.03195857 .00011193 Y .01755354 .04077084 .01194491 -.02780415 -.00363042 Z .07266060 .01647729 .04045247 -.11352753 .00384905 TOTAL .07475134 .04505076 .07719468 .12117310 .00529223 16 17 18 19 20 FREQUENCY: 797.82 823.29 835.83 911.16 981.43 REDUCED MASS: 2.07429 1.22637 3.77355 1.32146 1.25183 IR INTENSITY: .49730 1.15010 .05848 .71935 .00038 1 C X .00139606 -.01479554 -.07713552 .00202653 .00015747 Y -.00276846 -.00695144 -.08208817 -.00811346 .00025786 Z -.02757661 .06394834 -.00585729 -.06328120 .00083373 2 C X -.00431275 .01429071 .05159090 .00288736 -.00008232 Y .00066633 .00281579 .01080928 -.00298008 -.00029305 Z -.08490589 .03201598 -.01213895 .10685511 .00420666 3 C X -.00073222 .01056605 .04704149 -.00181408 -.00165076 Y .00285066 -.01802117 -.07159400 .00237907 .00189535 Z .07087239 -.04831717 .00813366 -.02964861 -.07291121 4 C X -.00484583 .01338180 .05868958 -.00159045 -.00119808 Y .00470864 -.01822623 -.07952403 .00107631 .00075970 Z -.10344383 -.01862632 -.00066715 -.00893688 -.06351204 5 C X .00463635 -.02014626 -.08242098 -.00197491 -.00024918 Y -.00130488 -.00271324 -.02356141 -.00048294 -.00016403 Z .07873618 -.05139240 .01329897 -.05685133 .00225542 6 C X -.00225001 .00376054 .02698767 .00005091 .00144354 Y -.00094772 .02223373 .10721925 .00131425 -.00062205 Z -.10499245 -.01920395 .00373096 -.01126285 .06267861 7 C X .00099171 .00195989 .01362872 .00009166 .00178458 Y -.00257143 .01939636 .10515563 .00303846 -.00182672 Z .07565724 -.04910729 .01236894 -.02526517 .06642055 8 H X .01071632 -.00535697 -.03009865 .00223543 -.01066398 Y -.00484837 .00337474 .07301495 .00531501 .00674467 Z .35571093 .22470542 -.03410593 -.03041670 -.45359071 9 H X -.00395129 .03859252 .16471832 .00799701 -.00862989 Y -.00073709 .00880918 .07050851 -.00364005 .00668416 Z -.05359508 .38488826 -.08052942 .27422564 -.42123685 10 H X .01089405 -.01166947 -.08122382 .00582458 -.00051921 Y -.00752168 -.00985040 -.03243407 -.00930881 .00009675 Z .36986162 .33828099 -.06168586 .28333277 -.00861253 11 H X -.00774206 .04311715 .15072702 .00178169 .00673386 Y .00021714 -.00310585 .00410807 -.00381960 -.00628119 Z -.04377960 .37261350 -.07692994 .27280203 .42785803 12 H X .00790347 .00247946 -.01657444 -.00119983 .01087353 Y -.00134464 -.01773155 -.05334981 .00235401 -.00535939 Z .36137389 .21306978 -.03023744 -.02409588 .46252772 13 C X .00211499 -.01242080 -.04885197 .00344620 .00036780 Y -.00147159 .00659620 .01687948 -.00209552 .00019519 Z -.00257955 .00823626 -.00483429 -.03289007 .00101320 14 H X -.02813157 .12183126 .05144240 -.21145683 .00140184 Y .04444572 -.16565359 .03767936 .27346408 -.00340249 Z .01941106 -.07002732 .02234447 .09424551 -.00160384 15 H X -.00129154 -.01798115 -.12563093 -.00141677 .00241522 Y .00679059 .02227763 .21511645 .00600264 -.00470558 Z .02808387 -.07900306 -.00719009 .14694149 -.01304910 16 H X .03580214 -.10550481 .10058993 .18991064 -.00447661 Y -.04103861 .15294860 -.02603349 -.24128416 .00177312 Z .02901579 -.11218270 .02005346 .16246065 -.00035799 17 H X .05979340 -.07251747 -.05129944 -.11568691 -.00299072 Y .09911446 -.29995772 -.00741650 .31494585 -.00371693 Z .04145014 -.11106516 .04048861 .09484712 -.00065627 18 H X -.04772759 .03948506 -.07880062 .08702292 .00006229 Y -.08468543 .23641276 -.13370211 -.27325270 .00773515 Z .06166792 -.17746000 .04367803 .17027025 -.00380722 TRANS. SAYVETZ X .00052872 -.00811357 -.04113550 .00221668 .00103769 Y .00041202 -.01148338 -.05180221 .00096314 .00199194 Z -.00044059 .00215969 .00302012 .00054488 -.00080783 TOTAL .00080214 .01422541 .06621722 .00247754 .00238688 ROT. SAYVETZ X .01652785 -.03454628 .01323490 .04211323 .04355719 Y .01431617 -.02580505 .01314136 -.00824957 .01278093 Z -.00817076 .01790651 .01326385 -.01033992 .00033526 TOTAL .02334275 .04669035 .02288641 .04414174 .04539486 21 22 23 24 25 FREQUENCY: 1065.76 1068.77 1118.27 1142.03 1146.89 REDUCED MASS: 1.41969 2.39227 5.03260 1.40438 2.34132 IR INTENSITY: .06228 .04786 .00169 .00072 .08680 1 C X .03287469 -.09774261 .04294252 .00181777 .02271455 Y -.02771191 .08669694 -.01572664 -.00121852 -.02640142 Z -.00488501 -.01125986 .00057324 .00106157 .00270519 2 C X .01837356 -.05761877 .00376335 -.00117538 -.01020817 Y .00535598 -.01275327 .00835940 .00011944 -.00805579 Z -.03905917 -.01821577 .00404255 -.00196299 -.00061182 3 C X .00458275 -.00882112 -.04983897 -.00055925 -.02690772 Y .01206267 -.04383451 -.13429714 .00257997 .08106528 Z .07611608 .02755526 -.00368590 .07957777 -.00261539 4 C X -.01640821 .04701755 -.01728414 .00104357 .03998697 Y .01239106 -.03642006 -.01022681 -.00764338 -.12039480 Z -.00802059 -.00451098 .00023672 -.08258534 .00257527 5 C X -.01073801 .03224871 .16347119 .00440946 .04936706 Y -.00051202 .00765807 .04534335 .00205714 .00974806 Z -.07667369 -.02735585 -.00115801 -.00366958 -.00056184 6 C X -.00509406 .01432250 -.00625405 .00145428 -.00482984 Y -.01554075 .04524012 -.00355395 .00740707 .13195494 Z -.01232042 -.00414732 -.00049491 .08235742 -.00334116 7 C X .00866975 -.02433180 -.11080840 -.00269908 -.00464807 Y -.01456160 .04032893 .08549715 -.00379999 -.07905259 Z .08289165 .03172561 .00267348 -.07453127 .00420321 8 H X -.00560954 -.02042815 -.13090955 -.00253091 -.17370852 Y -.01050042 .05892296 .07475181 -.02129452 -.23318396 Z -.43458887 -.15142410 .00596846 .38361783 -.02747683 9 H X -.01325841 .03854736 -.06997388 -.02339841 -.20879694 Y -.01531583 .04329595 .02415029 .02015222 .20380353 Z .04638650 .01422314 .00749920 -.43021270 .03852677 10 H X .00067010 .03744339 .17501810 .00569589 .06396003 Y -.01660061 .02278140 .04973997 .00252944 -.00410251 Z .46719451 .16510862 -.01141035 .02250343 -.00255690 11 H X -.02249217 .06727687 -.05784754 -.00219702 -.14815330 Y .00765354 -.02523669 -.05804468 -.02637687 -.29803746 Z .04125015 .00793853 .00120950 .43184714 -.03187632 12 H X -.00720659 -.00835525 -.08178199 -.02633316 -.23817460 Y .02030368 -.04739464 -.12990021 .01333406 .14316754 Z -.39920110 -.14378315 .01271279 -.40486799 .03060641 13 C X -.04173417 .11056799 -.02903358 -.00047146 -.00331352 Y .02428145 -.07368816 .01861292 .00120382 .02708683 Z .01665961 .01801892 -.00312504 -.00151254 -.00300158 14 H X .09671905 -.01369252 .01947774 -.00167913 -.04957119 Y -.07189452 -.10387126 .01816734 .00498694 .02805815 Z -.02120602 -.01454283 .00228023 .00126154 -.01002402 15 H X -.07644863 .19832566 -.05856497 -.00092629 .01749259 Y .11811171 -.30278102 .09704371 .00205098 -.02914415 Z -.07669572 .01381700 -.00853084 .01020318 .00568370 16 H X -.03887828 -.06365242 .02172938 -.00112771 -.04907672 Y .10564633 -.04904698 .01916628 -.00001737 .02870896 Z -.05494489 .00557390 -.00611926 .00021146 .00014516 17 H X .21108223 -.18368377 .09689428 .00030455 .01778405 Y -.05930673 .10777875 -.02862505 -.00178325 -.02083028 Z .01230806 -.01813429 .00512478 -.00059826 .00505187 18 H X -.02426776 -.25742410 .09003005 .00526371 .01428858 Y -.02464556 .12846642 -.03295130 -.00378357 -.02361045 Z .00353664 -.01593582 .00622086 .00090014 .00210733 TRANS. SAYVETZ X .00756699 -.01954260 -.03240150 -.00145685 -.01392062 Y .00304847 -.00965585 -.03814032 -.00181514 -.01537012 Z -.00271408 .00348790 .00381790 -.00019746 .00248947 TOTAL .00859760 .02207519 .05019081 .00233584 .02088592 ROT. SAYVETZ X -.00979658 -.00498026 .00404999 -.01128388 -.00280175 Y .01894499 .00887034 -.00897645 -.00582172 -.00779113 Z .03664488 -.12147082 -.07045240 -.00104179 -.04388166 TOTAL .04239968 .12189605 .07113733 .01273985 .04465592 26 27 28 29 30 FREQUENCY: 1161.46 1177.52 1223.06 1250.57 1285.83 REDUCED MASS: 1.82057 1.40023 1.67284 1.58852 1.85896 IR INTENSITY: .05361 .00659 .05396 .01466 .01048 1 C X -.03051087 -.00021822 -.01600962 .00202147 .01722363 Y .10154201 .00333222 .08110105 .01166584 -.02146624 Z -.00864556 .01173038 -.01871184 .12664334 -.00780742 2 C X -.00621411 .00008448 .00597666 -.00840329 -.08156132 Y .05759841 .00323207 -.00550214 .01027787 .04839374 Z .00512012 .00068056 .01247403 -.08968120 .00828852 3 C X -.02860723 -.00333196 .08405434 .01462475 .04265826 Y -.03539510 -.00219707 .03302273 -.00380139 -.02630017 Z -.00092840 -.03843308 -.00654670 .02767301 -.00345119 4 C X .03875474 .00383893 -.05447893 -.00871750 -.03357884 Y -.04562509 -.00334609 .01023506 -.00300484 -.06597741 Z -.00505856 .08124348 .00323781 -.00708565 .00044462 5 C X -.00874741 -.00155274 .00642492 -.00117631 -.04167156 Y .05444960 .00474760 -.03718638 .00325468 .09612808 Z .00632058 -.09577267 -.00158033 .00278393 .00218350 6 C X -.02405988 -.00009406 .04248127 .01044366 .09241995 Y -.02384294 -.00293171 .03971029 .00121940 -.01634803 Z -.00391549 .08100126 .00179614 -.00704698 -.00218068 7 C X .05380346 .00200948 -.08866160 -.01236085 -.03161414 Y -.05358546 -.00174934 -.01895741 -.00847094 -.04567842 Z -.00158099 -.03638311 -.00351525 .02979429 -.00142200 8 H X .12062159 .01152550 -.28850132 -.03836821 .00452047 Y .00048650 -.00205563 -.19922818 -.02629777 -.01236149 Z -.00546523 .18856946 .02521038 -.12116962 .00606365 9 H X -.18193689 -.01995201 .16414115 .03086732 .36290768 Y .01908237 .00725732 .00909691 -.00477335 -.09903546 Z .02563835 -.41986476 -.00982286 .02216586 -.00862096 10 H X -.05280689 .00861655 .07000709 .00315468 -.12939894 Y .24717364 .00534382 -.31369636 -.01622996 .47322896 Z -.02144816 .49294219 -.00420893 -.00625112 .01331801 11 H X .09694984 -.00085167 -.17976331 -.01756995 -.14824607 Y -.00008849 .00673713 -.09555936 -.01108920 -.17195617 Z .01557369 -.42433997 -.00316579 .01478022 -.00232734 12 H X -.18639742 -.00906462 .35254464 .05516996 .16240650 Y .00814792 -.00228157 -.04290493 -.01503138 -.06582421 Z .00771814 .20297124 .01043494 -.10119058 .00222269 13 C X -.02874046 -.00087686 -.01722597 .00154167 .00807219 Y -.09673402 -.00335558 -.06310244 -.00640811 .02846260 Z .00604361 -.01028053 .01247540 -.07996001 .00295475 14 H X .26208278 -.01934746 .18781505 -.18533178 -.04294293 Y -.08629162 .03645229 -.08782035 .26973802 .00738702 Z .05657741 .01083270 .02930148 .05559346 -.01709902 15 H X -.18321439 -.00731126 -.11444331 -.01341312 .04577286 Y .32085360 .01279916 .20212716 .02648368 -.07056701 Z -.03176180 .02452734 -.03083619 .15180901 -.00191599 16 H X .28486747 .03377322 .15783180 .18322491 -.06848006 Y -.11418402 -.03704466 -.04687633 -.24623296 .04370261 Z -.00681021 .01724154 -.01832527 .12041513 -.00419971 17 H X .10740148 -.05099309 .07527242 -.33615709 .09516780 Y .05330645 -.01424977 .07380987 -.21004147 -.01786320 Z -.00918714 -.00781762 -.00522735 -.06586894 .01144753 18 H X .15031047 .05586741 .02799401 .34214839 .05058695 Y .05438113 .01433139 .04119902 .17567376 -.05598742 Z -.00253151 -.01047501 .01025465 -.10613105 .01642460 TRANS. SAYVETZ X .00928678 .00058887 .00717494 -.00040608 -.00172730 Y .00769131 .00028823 .00839815 -.00146276 -.00246614 Z -.00321125 .00060629 -.00080546 .00132042 .00355463 TOTAL .01247849 .00089299 .01107508 .00201199 .00465841 ROT. SAYVETZ X -.00316307 .00939447 .00822037 .02633712 -.00501288 Y -.01491916 -.02782719 -.00782169 -.00356546 .00096100 Z -.08386177 -.00480258 .04289960 .01064168 .00489824 TOTAL .08523722 .02976027 .04437487 .02862869 .00707427 31 32 33 34 35 FREQUENCY: 1322.65 1331.37 1383.04 1438.52 1484.95 REDUCED MASS: 1.82778 1.19980 2.74268 1.14927 1.44821 IR INTENSITY: .00050 .00555 .00875 .00917 .14389 1 C X -.05559063 .02547307 -.05731760 -.01729109 -.09412641 Y -.00746874 .00362238 -.03323775 .00729940 -.00823338 Z .00307005 -.00105737 -.00368387 .03960598 -.00443520 2 C X .15715887 -.07773492 .05505885 .00528933 .00683417 Y -.00702061 -.00156865 .13529864 .00028585 .07039640 Z -.00763871 .00293810 -.00050527 .03778091 .00222504 3 C X .01942126 .04049973 .09537230 .00532888 -.05621096 Y .00829313 -.01811432 -.02900207 .00096221 -.00989420 Z .00071134 -.00159875 -.00268332 -.00695638 .00078619 4 C X -.06163108 -.00637868 -.07568587 -.00302093 .01510638 Y .00869487 -.04071884 -.03937811 -.00113226 .00437974 Z .00155269 -.00030921 .00109834 .00075084 -.00037661 5 C X .01684980 -.01271294 -.01060235 -.00159831 .01506773 Y .01455746 -.01003806 .06596814 .00331024 -.04996903 Z -.00026000 .00006070 .00148959 .00017385 -.00123959 6 C X -.05242073 -.03151858 .04957097 .00220412 -.02465763 Y -.03400271 .03317929 -.04925826 -.00150684 -.01185523 Z .00044566 .00133529 -.00185754 -.00020656 .00035273 7 C X .04475580 .03313360 -.04077722 -.00250621 .06235326 Y .04102607 .02401601 -.05159610 -.00062988 .02309506 Z .00078078 -.00068267 .00050110 -.00524884 -.00130593 8 H X -.01224117 .37330592 .01578581 .01143250 -.32647047 Y -.01631560 .33859095 -.00674929 .01134705 -.33520672 Z -.00372423 -.00070263 -.00092852 .01927513 .00296256 9 H X -.08320226 -.43495111 -.35595094 -.00886330 -.14510520 Y -.02956905 .15746333 .06869764 .00177938 .02122913 Z .00013399 .01113728 .00745357 .00250683 .00285133 10 H X -.05210927 .01342278 .06738389 .00131480 -.02937077 Y .30883251 -.12121354 -.28357127 -.01058459 .14498394 Z .00698765 -.00235091 -.00608049 -.00330667 .00359991 11 H X -.45303208 -.17636609 .11734836 -.00422465 .09858857 Y -.33984504 -.19697065 .13997631 -.00210137 .07629189 Z .00351477 -.00028992 -.00030291 .00604540 -.00044519 12 H X .06300466 .47647948 -.15254635 -.01664946 .35133035 Y .00381962 -.15250210 .05016860 .00773797 -.13707484 Z -.00622547 -.01040258 .00262439 .01652965 -.00844008 13 C X .00866478 -.00588524 .02570861 .00801685 .04237601 Y -.01901796 .01006691 .01453134 -.00835630 .02256170 Z .00167874 -.00015689 .00531874 -.08684830 .00136924 14 H X .00197507 -.00303618 -.05622392 -.13968578 -.10936194 Y -.01985894 .01122150 -.01492862 .22233708 -.00970530 Z .00107610 .00063629 -.02275444 .02487731 -.03942671 15 H X .00134986 .00749402 .06338895 -.00027047 .06774941 Y -.00637092 -.02196714 -.09221052 .00689413 -.05516322 Z .00170008 -.00509289 .00158685 .12062665 .01070082 16 H X .00346137 -.00250466 -.07903492 .10913529 -.12566398 Y -.02459644 .01577812 .01843563 -.20834902 .00915474 Z .00641835 -.00548913 .00953662 .07958475 .02767462 17 H X -.19269411 .08085130 -.06231233 .59396861 .28683228 Y .03335743 -.02278934 .00906696 -.24143400 -.08136288 Z -.00192397 -.00390325 .01974336 .02694929 .03072646 18 H X -.18487294 .08362349 -.04736441 -.50397262 .32027105 Y .03834470 -.02199817 -.03786744 .20977199 -.11058969 Z -.01280949 .01011921 -.00274692 -.04220078 .00267599 TRANS. SAYVETZ X .01102793 .00010467 .00257586 -.00041320 -.00724793 Y .00812809 -.00916272 .00976221 .00016738 .00459371 Z -.00080367 -.00003780 .00432832 .00146883 .00164745 TOTAL .01372323 .00916340 .01098499 .00153500 .00873778 ROT. SAYVETZ X .00656510 -.00178495 -.00669716 .01943945 -.00377527 Y .00732606 -.00226999 .01077484 .02794417 -.00943526 Z -.00895934 -.00717038 -.00124830 -.02590299 -.07638454 TOTAL .01330569 .00773002 .01274784 .04277539 .07705761 36 37 38 39 40 FREQUENCY: 1533.66 1577.86 1629.19 1641.39 1660.25 REDUCED MASS: 1.34883 1.20559 1.81798 1.14312 1.04692 IR INTENSITY: .07514 .15316 .14478 .16679 .17343 1 C X -.10791363 .00207917 -.02448848 -.02471761 .00220832 Y .03063059 .00400646 .05244694 -.06064430 .00159124 Z -.00448664 -.00083670 -.00402783 .00879874 -.01429092 2 C X .02534548 -.00371250 .02781177 .01228877 -.00632211 Y -.05076088 -.00119537 -.09238734 -.03803732 -.00387480 Z -.00201927 -.00003353 -.00271027 -.00038266 .00021512 3 C X .03712398 .00200929 .03832240 .01006093 .00528099 Y -.01119124 -.00296445 .04547057 .01853863 -.00315580 Z -.00103746 -.00020426 -.00026746 .00018037 -.00003927 4 C X .02061097 .00669731 -.08025758 -.03012160 .00318797 Y .03180540 .00185541 -.01687171 -.00627636 .00550278 Z -.00015378 -.00013334 .00137234 .00063584 -.00011196 5 C X -.00751999 -.00339906 .01592536 .00915001 -.00487398 Y .02953666 .00912797 -.07795170 -.03457514 -.00030682 Z .00063001 .00022288 -.00163369 -.00079888 -.00000480 6 C X -.03573126 -.00385388 .08316814 .02867928 .00609127 Y .01176719 .00088552 .02002206 .01598664 -.00370352 Z .00100966 .00005936 -.00122497 -.00025052 -.00031199 7 C X -.02109503 -.00183161 -.05852216 -.03161675 .00272217 Y -.01733260 -.00451052 .02145875 -.00257387 .00557883 Z .00008926 .00006944 .00163300 .00019091 .00095350 8 H X .20062777 .03845438 .04648998 .06301810 -.01023032 Y .18557165 .03103270 .13207736 .08992412 -.00335655 Z -.00138384 -.00188412 .00072690 .00127823 -.01648045 9 H X .22770914 .03292449 -.24851964 -.06494138 -.02398179 Y -.06729336 -.01058984 .13292602 .05107604 .00477071 Z -.00563255 -.00062703 .00705355 .00269456 .00170000 10 H X .04655753 .00839445 -.09539600 -.03500541 -.00595619 Y -.20990590 -.04240220 .40752204 .16264473 -.00155657 Z -.00433015 -.00088131 .00944731 .00330851 .00018396 11 H X -.20415751 -.02341641 .15862481 .06322060 -.01926883 Y -.17124703 -.02631713 .21598848 .08419415 -.01411312 Z .00167595 .00012720 .00047927 .00030084 -.00007939 12 H X -.28832382 -.01902551 -.08497004 -.01281084 -.02646159 Y .08438138 .00242623 .09356535 .02941278 .00580171 Z .00874063 .00093996 .00417911 -.00161060 .00171598 13 C X .02445768 .08106309 .00447505 .00641780 .00335425 Y .02298986 -.08903436 -.00526928 -.00242895 -.00580764 Z .00374279 .01389585 .00253867 -.00042189 -.05378388 14 H X -.04350435 -.40781059 -.01345488 -.03290307 .46572618 Y -.03830510 .29122378 .03169763 -.05008066 .04356074 Z -.03726386 .13055492 .02011244 -.03221287 .07522422 15 H X .07224540 -.16250907 .00546300 -.02561914 -.03264944 Y -.10174588 .48423775 -.00213364 .06123939 .07469631 Z -.00044468 -.06458431 -.01140874 .00992288 .69047863 16 H X -.04882615 -.38929973 .00199751 -.06158449 -.48449738 Y -.01025132 .26586431 .03257416 -.04486947 -.03407461 Z .03377843 -.22651799 -.03046892 .04279491 .04929976 17 H X .34523707 -.01378191 .05663882 .15440798 -.02389857 Y -.10168296 -.00765337 -.22157581 .50608148 .01226012 Z .01600687 -.01171897 -.12651618 .32910686 -.01523325 18 H X .45697686 -.00244781 .09804559 .18377963 .02344242 Y -.12978474 -.00861646 -.18777485 .41497439 -.03915210 Z .01713187 .01344782 .17444620 -.44080222 .01509100 TRANS. SAYVETZ X -.00613710 .00276008 .00154558 -.00493615 .00093302 Y .00469263 .00491598 .00285402 -.00532259 -.00088995 Z .00179472 -.00592838 -.00341546 .00953718 -.00031510 TOTAL .00793132 .00818112 .00471164 .01198555 .00132734 ROT. SAYVETZ X -.00319970 -.01185773 .00048058 .00931380 .00089247 Y -.01661291 -.03137610 -.01671747 .02802500 -.02181234 Z -.02324070 -.00779845 .05731756 .05515464 .01906301 TOTAL .02874642 .03443662 .05970768 .06256342 .02898228 41 42 43 44 45 FREQUENCY: 1666.01 1681.83 1788.27 1810.62 3158.60 REDUCED MASS: 1.05831 2.04914 5.11357 5.26399 1.05919 IR INTENSITY: .18304 .44374 .04129 .21166 .67866 1 C X -.02617837 -.01738382 -.00827443 .01209657 -.01816622 Y -.01791083 .00175019 .01222571 .00271793 -.06333528 Z .00112520 -.00132741 .00049804 .00004724 -.00474778 2 C X .01125332 .08596081 .02186400 -.09038996 .00045435 Y .00892371 .01853527 -.12173050 -.03068380 -.00033188 Z -.00023807 -.00194280 -.00244387 .00201488 -.00012778 3 C X -.00487196 -.06180671 -.05787983 .13150038 .00086422 Y .00159576 .05449611 .06454706 -.00318831 .00098354 Z .00009410 .00211579 .00223210 -.00307030 .00008855 4 C X -.00392729 -.05608593 -.00341526 -.10803928 -.00060856 Y -.00436024 -.09178838 -.08692786 -.05695853 -.00013208 Z .00003591 -.00023345 -.00131394 .00143186 .00006179 5 C X .00665569 .06349419 -.04015068 .05704417 -.00009878 Y -.00116164 .02818967 .14979815 .01156420 .00037881 Z -.00019359 -.00078476 .00349742 -.00101861 .00001119 6 C X -.00970653 -.08723090 .05761162 -.11200714 .00023460 Y .00342082 .04476769 -.08204731 .00481803 -.00025959 Z .00022009 .00257464 -.00264457 .00233897 -.00000201 7 C X -.00032891 -.02771266 .02246629 .10980036 .00001369 Y -.00529532 -.06763693 .08826232 .06351217 .00004233 Z .00023141 -.00028775 .00092259 -.00128897 -.00006416 8 H X -.00307210 .25303600 -.14161541 -.11177343 -.00113866 Y -.00934673 .17442099 -.04987646 -.13893805 .00216836 Z -.00277991 -.00411832 .00206252 .00069539 .00018132 9 H X .02640425 .32491589 -.11913134 .12082376 -.00000458 Y -.00722265 -.07276577 -.04341185 -.07045597 .00114991 Z -.00027807 -.00737281 .00121860 -.00376137 -.00000729 10 H X .00740466 .09211905 .04175363 .06691852 .00070336 Y .00132333 -.01078794 -.21887926 .02247734 .00042202 Z -.00018541 -.00247766 -.00450744 -.00068736 -.00014279 11 H X .01710673 .27084144 .10014554 .08605508 -.00046989 Y .01414278 .19485096 -.00800686 .12916322 -.00015717 Z -.00000484 -.00289392 -.00297735 .00053477 -.00004778 12 H X .02726024 .31512821 .12212292 -.16117697 -.00563567 Y -.00772528 -.04907131 .01390781 .08925408 -.01154548 Z -.00107894 -.00780729 -.00251015 .00527777 -.00068136 13 C X -.03851538 .00375885 -.00252540 -.00023594 .00467757 Y -.03742871 .00222362 -.00276780 -.00108080 .00436880 Z .00114455 -.00358583 .00082862 .00016588 .00202715 14 H X .23736559 .01430167 .00290329 -.00446160 .00172591 Y .48254149 -.03321937 .00218187 .00149609 .00203685 Z .32656417 -.01844778 .00411894 .00095630 .00035762 15 H X .10604291 -.00544573 -.00479561 -.00418179 -.05902308 Y -.34089095 .01709762 .00555153 .01194866 -.02778781 Z .05440658 .04334232 -.00527679 -.00359368 .00108572 16 H X .25195185 -.05234818 .01053709 -.00005096 -.00190430 Y .41270613 -.03364515 .00301719 .00111188 -.02053027 Z -.40264254 .03311213 -.00520998 -.00192113 -.02638383 17 H X .05387305 -.02766590 .04941982 .01998154 .09495441 Y .04907102 -.03781982 .01560795 .01890694 .25017400 Z .05230981 -.02396283 .01349082 .01064560 -.50810952 18 H X .05776750 -.02634405 .07286535 .01901815 .11834937 Y .03261474 -.03590233 .01410721 .01805946 .50374336 Z -.06111095 .03329530 -.01913175 -.01534825 .58017607 TRANS. SAYVETZ X .00079142 .00352999 .01161100 .02862597 -.00283817 Y .00552449 .00049052 -.01156343 -.02791612 .00572470 Z -.00603714 .00134428 .00004765 .00019306 .01375484 TOTAL .00822152 .00380901 .01638690 .03998491 .01516651 ROT. SAYVETZ X -.03344410 -.00363101 -.00091049 .00071817 -.01886515 Y -.02871209 -.00014513 -.00026483 -.00068608 .05234240 Z -.03858778 -.06141146 -.04708754 -.03935086 -.02493034 TOTAL .05858249 .06151888 .04709709 .03936339 .06096837 46 47 48 49 50 FREQUENCY: 3174.18 3197.03 3256.95 3281.46 3332.40 REDUCED MASS: 1.04979 1.09769 1.09116 1.09749 1.09058 IR INTENSITY: .54911 .58875 1.19962 1.20831 .09040 1 C X -.00202040 .00309555 .00005661 -.00181049 .00000376 Y .00033844 -.00043415 -.00377237 -.00439206 .00007377 Z .01797983 -.08468548 -.01718973 .00507800 -.00002324 2 C X -.00028766 .00004514 .00030140 .00053115 .00029406 Y -.00027845 -.00020717 .00002241 -.00003172 .00000005 Z .00019197 -.00070158 -.00002976 -.00001934 .00000064 3 C X .00030253 .00014829 -.00002326 .00017547 .00082718 Y .00011186 .00029334 .00013435 .00027556 .00404637 Z -.00009912 .00038591 .00007229 -.00002583 .00004554 4 C X .00001488 .00008363 -.00005090 -.00010229 .01469931 Y -.00015116 -.00003388 .00004630 -.00004000 -.01223084 Z -.00003364 .00010905 .00002362 .00000215 -.00044700 5 C X -.00000021 .00003978 -.00004100 -.00018038 -.06895241 Y .00002667 .00000046 .00000260 .00003414 -.01624125 Z -.00000106 -.00001842 -.00002323 .00001323 .00126500 6 C X .00000744 .00005554 -.00002165 -.00000644 .01337834 Y .00006523 .00006635 -.00013630 -.00026149 .03597665 Z .00000200 -.00001184 -.00000651 -.00000844 .00019721 7 C X -.00109603 -.00029332 -.00034721 -.00092503 .00249621 Y .00105814 .00028421 .00029972 .00094084 -.00456482 Z .00014652 -.00019306 .00015945 -.00002919 -.00012877 8 H X .01157786 .00326714 .00383476 .01192154 -.04419262 Y -.01239708 -.00330732 -.00361796 -.01082884 .05028709 Z -.00011491 -.00000628 -.00056462 .00008428 .00188843 9 H X .00054213 .00004483 .00046660 .00113958 -.13311533 Y .00109885 -.00015188 .00173037 .00377409 -.42765325 Z .00003583 .00001485 .00011207 .00000663 -.00379894 10 H X .00021367 -.00047885 .00016190 .00167339 .78349806 Y .00017954 -.00004067 .00008015 .00051506 .18106143 Z .00007400 -.00024067 -.00007601 .00000883 -.01333791 11 H X -.00073387 -.00043273 .00027348 -.00011336 -.16028792 Y .00108457 .00066836 -.00041603 .00012963 .17200844 Z .00007136 -.00006836 -.00006695 .00003734 .00501081 12 H X -.00061625 -.00093283 -.00050247 -.00113627 -.01495333 Y -.00043464 -.00223802 -.00168344 -.00303804 -.05069087 Z .00055656 -.00250826 -.00054836 .00009322 -.00031388 13 C X .01396913 .00421491 -.02576787 -.06532922 -.00007874 Y -.04854985 -.01165645 -.00916782 -.04697529 -.00010197 Z -.02746829 .01057937 -.07674431 .03012092 -.00007285 14 H X .05197414 .03940942 -.11377801 .05938080 .00010641 Y .15377099 .11442197 -.34822394 .23617843 .00014690 Z -.30410978 -.21033211 .59806627 -.44044431 -.00032225 15 H X -.28046718 -.09217069 .38701185 .74250167 .00106853 Y -.12643865 -.03958847 .15662915 .29630545 .00051715 Z -.01015747 .00345086 -.01916808 .01245069 -.00002283 16 H X .07382977 .00616880 .03511109 -.01129277 .00032862 Y .53744974 .05912760 .30496479 .03048935 .00110718 Z .63390227 .07340491 .33917294 .05950744 .00121688 17 H X .03046137 -.12921706 -.01855261 .01141739 .00014860 Y .07753687 -.35050664 -.05650374 .03722835 -.00027213 Z -.14250314 .63390242 .10024492 -.06767383 .00054308 18 H X -.01839667 .08619904 .01962730 .00183621 .00008617 Y -.07396721 .36176856 .09640226 .00901643 -.00040305 Z -.07659625 .38202878 .10182434 .01063221 -.00033815 TRANS. SAYVETZ X -.00196863 -.00015836 .00538169 .01195717 -.01191453 Y -.00630099 .00100261 -.00032300 -.00093705 .00902629 Z -.00943138 -.00790309 .00289442 -.00704769 .00048947 TOTAL .01151212 .00796801 .00611920 .01391121 .01495558 ROT. SAYVETZ X -.01747452 .01296606 .00668932 -.00922586 -.00127872 Y -.05378575 -.03795979 .01369382 -.04783755 -.00345841 Z .03494427 -.00025584 .00061604 -.00158677 .04765567 TOTAL .06647833 .04011396 .01525277 .04874490 .04779810 51 52 53 54 FREQUENCY: 3356.87 3368.30 3389.82 3405.91 REDUCED MASS: 1.09528 1.09132 1.09594 1.09421 IR INTENSITY: .53635 .75952 .78749 .28714 1 C X .00005996 -.00009758 -.00008373 .00017027 Y .00022499 -.00045785 -.00082312 -.00030906 Z .00003130 -.00023989 -.00022806 -.00007429 2 C X .00013249 -.00182698 -.00235527 .00184911 Y -.00024759 .00070340 .00195799 .00295195 Z .00000243 .00004890 .00008757 .00000734 3 C X .00197579 -.01287675 -.02091808 .00200223 Y .00981507 -.04982196 -.05990272 .00706148 Z .00010406 -.00046448 -.00043336 .00007035 4 C X .02089347 -.03421372 .03766881 -.00542100 Y -.02070223 .04198526 -.03807162 .00595404 Z -.00068925 .00125106 -.00126914 .00018660 5 C X -.03195400 -.03057124 .01469559 -.00645724 Y -.00311374 -.00792336 .00565740 -.00052832 Z .00066411 .00054336 -.00022977 .00013905 6 C X -.01837484 -.00335889 -.00006283 -.00840434 Y -.06851067 -.01801716 .00440387 -.01935919 Z -.00054699 -.00017888 .00006197 -.00009788 7 C X -.00778854 -.00316228 .00798507 .05402351 Y .01318711 .00542250 -.00875386 -.06031612 Z .00039139 .00015830 -.00032695 -.00215452 8 H X .12404767 .04920478 -.09409506 -.61928073 Y -.14156421 -.05674185 .10244298 .67743607 Z -.00534449 -.00211607 .00407601 .02622084 9 H X .22618391 .05479878 -.01078048 .06514583 Y .75307390 .18950055 -.04220588 .20295753 Z .00689190 .00179631 -.00042295 .00171290 10 H X .33615061 .32407831 -.15320971 .06165246 Y .07217568 .07584023 -.03869071 .01272317 Z -.00585708 -.00555016 .00250421 -.00105808 11 H X -.23305340 .41232834 -.39505491 .05734268 Y .25413411 -.46130075 .43232452 -.06337605 Z .00737916 -.01312814 .01251136 -.00180208 12 H X -.03375771 .17189220 .20909344 -.02249587 Y -.11632932 .58427053 .68694586 -.07641664 Z -.00073917 .00381157 .00425124 -.00053366 13 C X .00036958 .00013923 -.00011059 -.00052152 Y .00053762 .00008613 -.00020419 -.00133918 Z .00008600 .00005237 -.00004684 -.00028740 14 H X -.00037251 -.00006017 -.00010935 .00175875 Y -.00179896 .00024814 .00115411 .00519204 Z .00367964 -.00010065 -.00210822 -.00990857 15 H X -.00513751 -.00079763 .00394845 .00756583 Y -.00235661 -.00073717 .00118467 .00466643 Z .00002357 .00005602 .00000234 -.00024104 16 H X -.00056284 -.00031177 -.00001620 .00298124 Y -.00396385 -.00011385 .00248622 .01207567 Z -.00458010 -.00038632 .00259624 .01324386 17 H X -.00048929 .00171581 .00238190 -.00185144 Y -.00066332 .00108863 .00161259 -.00134661 Z .00144321 -.00263851 -.00410253 .00153939 18 H X -.00061101 .00260165 .00305361 -.00200513 Y -.00165808 .00467993 .00567113 -.00128997 Z -.00185347 .00537855 .00657808 -.00060336 TRANS. SAYVETZ X -.00060830 -.00822226 .00363698 -.00580917 Y -.00831755 .00309299 .01311209 -.01194553 Z .00156797 .00107074 -.00252654 .00226471 TOTAL .00848588 .00884978 .01383972 .01347483 ROT. SAYVETZ X .00700989 .00281669 .00744186 .00580192 Y -.00491813 -.00649713 .00586087 -.00393591 Z -.01639574 -.02506314 .03210432 .00576233 TOTAL .01849721 .02604434 .03347265 .00907514 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) ------------------------------- 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) 370.96131 1225.89580 1572.84345 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 4.86058 1.47083 1.14639 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) .169557 HARTREE/MOLECULE 37213.360186 CM**-1/MOLECULE 106.398443 KCAL/MOL 445.171084 KJ/MOL Q LN Q ELEC. 1.00000E+00 .000000 TRANS. 4.29431E+07 17.575386 ROT. 3.02744E+05 12.620642 VIB. 2.87548E+01 3.358803 TOT. 3.73834E+14 33.554832 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. .000 .000 .000 .000 .000 .000 TRANS. 3.718 6.197 -43.568 12.472 20.786 166.915 ROT. 3.718 3.718 -31.286 12.472 12.472 117.405 VIB. 455.287 455.287 436.845 79.341 79.341 61.855 TOTAL 462.724 465.203 361.991 104.284 112.599 346.175 E(T)-E(0) = H(T)-H(0) = 10115.892 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. .000 .000 .000 .000 .000 .000 TRANS. .889 1.481 -10.413 2.981 4.968 39.894 ROT. .889 .889 -7.477 2.981 2.981 28.060 VIB. 108.816 108.816 104.408 18.963 18.963 14.784 TOTAL 110.594 111.186 86.518 24.925 26.912 82.738 E(T)-E(0) = H(T)-H(0) = 2417.756 ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = .05 TOTAL CPU TIME = 1986.8 ( 33.1 MIN) TOTAL WALL CLOCK TIME= 2606.0 SECONDS, CPU UTILIZATION IS 76.24% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Mar 2 10:30:20 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1961.239389 + 25.622278 = 1986.861667 1: 0.002526 + 0.006773 = 0.009299 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Tue Mar 2 10:30:23 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 44485 Mar 2 09:46 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F05 -rw-r--r-- 1 student wheel 2224960 Mar 2 10:30 /Users/Shared/eB_AM1_AM1_AM1__Hessian_6-31G.F10 0.105u 0.169s 43:30.58 0.0% 0+0k 0+12io 0pf+0w