------------------------------------------------------------------------- .g8"""bgd db `7MMM. ,MMF'`7MM"""YMM .M"""bgd .M"""bgd .dP' `M ;MM: MMMb dPMM MM `7 ,MI "Y ,MI "Y dM' ` ,V^MML M YM ,M MM MM d `MMb. `MMb. MM ,M `MM M Mb M' MM MMmmMM `YMMNq. `YMMNq. MM. `7MMF' A MA M YM.P' MM MM Y , . `MM . `MM `Mb. MM A' VML M `YM' MM MM ,M Mb dM Mb dM `"bmmm!GO .YAN. .KEES!.JML. `' .JMML..JMMmmmmMMM P"Ybmmd" P"Ybmmd" ------------------------------------------------------------------------- GAMESS for Microsoft Windows http://www.msg.ameslab.gov/gamess ========================================================================= Contents of parameters.gms file: GAMESSDIR=C:\gamess.64 AUXDATADIR=C:\gamess.64\auxdata RESTARTDIR=C:\gamess.64\scr SCRATCHDIR=C:\gamess.64\tmp ========================================================================= Job Properties Input Filename : 2.indigo4CL_GEO_MAC-B3LYP6try2.inp GAMESS Version : gamess.13-64.pgi.linux.blas.exe Compute Processes Requested : 4 Compute Processes Per Node : 0 (0 = running locally) Nodes Required : 1 ========================================================================= ------------------------ GAMESS EXECUTION SCRIPT ------------------------ This job is running on host STIBRSNARG008 under operating system Microsoft Windows [Version 6.1.7601] at 21.09.2014 - 0:32:10,36 Available scratch disk at beginning of the job is 30.354.550.784 bytes ERICFMT=C:\gamess.64\auxdata\ericfmt.dat MCPPATH=C:\gamess.64\auxdata\MCP EXTBAS=C:\gamess.64\auxdata\BASES\6311GDPB NUCBAS=/dev/null MAKEFP=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.efp GAMMA=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.gamma TRAJECT=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.trj RESTART=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.rst INPUT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F05 PUNCH=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.dat AOINTS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F08 MOINTS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F09 DICTNRY=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F10 DRTFILE=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F11 CIVECTR=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F12 CASINTS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F13 CIINTS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F14 WORK15=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F15 WORK16=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F16 CSFSAVE=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F17 FOCKDER=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F18 WORK19=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F19 DASORT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F20 DIABDAT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F21 DFTINTS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F21 DFTGRID=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F22 JKFILE=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F23 ORDINT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F24 EFPIND=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F25 PCMDATA=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F26 PCMINTS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F27 SVPWRK1=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F26 SVPWRK2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F27 COSCAV=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F26 COSDATA=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.cosmo COSPOT=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.pot MLTPL=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F28 MLTPLT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F29 DAFL30=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F30 SOINTX=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F31 SOINTY=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F32 SOINTZ=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F33 SORESC=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F34 GCILIST=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F37 HESSIAN=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F38 QMMMTEI=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F39 SOCCDAT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F40 AABB41=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F41 BBAA42=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F42 BBBB43=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F43 MCQD50=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F50 MCQD51=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F51 MCQD52=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F52 MCQD53=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F53 MCQD54=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F54 MCQD55=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F55 MCQD56=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F56 MCQD57=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F57 MCQD58=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F58 MCQD59=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F59 MCQD60=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F60 MCQD61=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F61 MCQD62=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F62 MCQD63=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F63 MCQD64=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F64 NMRINT1=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F61 NMRINT2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F62 NMRINT3=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F63 NMRINT4=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F64 NMRINT5=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F65 NMRINT6=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F66 DCPHFH2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F67 DCPHF21=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F68 ELNUINT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F67 NUNUINT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F68 GVVPT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F69 NUMOCAS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F70 NUELCAS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F72 RIVMAT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F51 RIT2A=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F52 RIT3A=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F53 RIT2B=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F54 RIT3B=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F55 GMCREF=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F70 GMCO2R=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F71 GMCROC=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F72 GMCOOC=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F73 GMCCC0=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F74 GMCHMA=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F75 GMCEI1=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F76 GMCEI2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F77 GMCEOB=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F78 GMCEDT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F79 GMCERF=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F80 GMCHCR=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F81 GMCGJK=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F82 GMCGAI=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F83 GMCGEO=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F84 GMCTE1=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F85 GMCTE2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F86 GMCHEF=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F87 GMCMOL=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F88 GMCMOS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F89 GMCWGT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F90 GMCRM2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F91 GMCRM1=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F92 GMCR00=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F93 GMCRP1=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F94 GMCRP2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F95 GMCVEF=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F96 GMCDIN=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F97 GMC2SZ=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F98 GMCCCS=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F99 DCSUB=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F250 DCVEC=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F251 DCEIG=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F252 DCDM=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F253 DCDMO=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F254 DCQ=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F255 DCW=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F256 DCEDM=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F257 LHYPWRK=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F297 LHYPWK2=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F298 BONDDPF=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.F299 VB2000PATH=C:\gamess.64\vb2000 GMSJOBNAME=2.indigo4CL_GEO_MAC-B3LYP6try2 CIMFILE=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.cim CIMDMN=C:\gamess.64\scr\2.indigo4CL_GEO_MAC-B3LYP6try2.dmn CIMDCT=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.Fcdt CIMAOI=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.Fcao CIMMOI=C:\gamess.64\tmp\2.indigo4CL_GEO_MAC-B3LYP6try2.Fcmo ========================================================================= Searching for restart files from a previous 2.indigo4CL_GEO_MAC-B3LYP6try2 run. None found. ========================================================================= Microsoft MPI (MS-MPI) will be running GAMESS on 1 node(s). The binary will be kicked off by 'mpiexec' is gamess.13-64.pgi.linux.blas.exe MS-MPI will run 4 compute process(es) and 4 data server(s). ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *************** 64 BIT WINDOWS VERSION *************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 4 NODES. EXECUTION OF GAMESS BEGUN Sun Sep 21 00:32:11 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by the GAMESS Input Deck Generator Plugin for Avogadro INPUT CARD>! HSSEND=.TRUE. optimize ettikten sonra calculation of vibration frequencies INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END INPUT CARD> $CONTRL INTTYP=HONDO ICUT=12 ITOL=30 $end INPUT CARD> $SCF DIRSCF=.T. FDIFF=.FALSE. DIIS=.T. SOSCF=.F. $END INPUT CARD> $CONTRL ICHARG=0 MULT=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $STATPT OPTTOL=0.001 NSTEP=200 DXMAX=1 $END INPUT CARD> $SYSTEM MWORDS=64 $END INPUT CARD> $DATA INPUT CARD> B3LYP6311Gdp/4cl-indigo INPUT CARD>C1 INPUT CARD>O 8.0 -1.6933265654 1.9985488738 0.0191162175 INPUT CARD> N 7.0 1.1515672108 1.4611156654 -0.0152791485 INPUT CARD> N 7.0 -1.1516637814 -1.4615441975 0.0189035751 INPUT CARD> C 6.0 0.6555743628 0.1747104712 -0.0057734888 INPUT CARD> C 6.0 -0.6556445508 -0.1753332759 0.0081572385 INPUT CARD> C 6.0 2.9937410068 0.0938129764 -0.0178162802 INPUT CARD> C 6.0 -2.9928546644 -0.0934514325 0.0150398416 INPUT CARD> C 6.0 2.5368337584 1.4353498938 -0.0133785905 INPUT CARD> C 6.0 -2.5377135040 -1.4350218025 0.0194648465 INPUT CARD> C 6.0 1.8050641036 -0.7758634872 -0.0174416936 INPUT CARD> C 6.0 -1.8054624753 0.7751731085 0.0233905818 INPUT CARD> C 6.0 4.3657333469 -0.1546682094 -0.0028757248 INPUT CARD> C 6.0 -4.3653973603 0.1551732620 -0.0007833082 INPUT CARD> C 6.0 3.4215666712 2.5119077074 -0.0085215626 INPUT CARD> C 6.0 -3.4214926673 -2.5116420230 0.0124488720 INPUT CARD> C 6.0 5.2669633887 0.9059001514 0.0071901142 INPUT CARD> C 6.0 -5.2679267923 -0.9058218047 -0.0038035897 INPUT CARD> C 6.0 4.7825334541 2.2188638127 -0.0004977625 INPUT CARD> C 6.0 -4.7815495000 -2.2178348676 -0.0108195935 INPUT CARD> H 1.0 0.5483153078 2.2689827662 -0.0009794627 INPUT CARD> H 1.0 -0.5473251875 -2.2696553558 0.0063159683 INPUT CARD> CL 17.0 4.9724265949 -1.7936916508 -0.0029291126 INPUT CARD> CL 17.0 -4.9724352719 1.7941099004 0.0019063362 INPUT CARD> H 1.0 3.0660049826 3.5334489583 -0.0123518717 INPUT CARD> H 1.0 -3.0666594692 -3.5332811463 0.0160232056 INPUT CARD> H 1.0 6.3282522055 0.7069077801 0.0237671500 INPUT CARD> H 1.0 -6.3283297073 -0.7073260717 -0.0289529860 INPUT CARD> H 1.0 5.4989661034 3.0359825014 0.0089235616 INPUT CARD> H 1.0 -5.4981450758 -3.0359142804 -0.0152937969 INPUT CARD> O 8.0 1.6935540761 -1.9989382240 -0.0229895359 INPUT CARD> $END 64000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- B3LYP6311Gdp/4cl-indigo THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 -3.1999232163 3.7767097446 0.0361244130 N 7.0 2.1761464849 2.7611082440 -0.0288734040 N 7.0 -2.1763289768 -2.7619180522 0.0357225771 C 6.0 1.2388559103 0.3301549178 -0.0109103118 C 6.0 -1.2389885464 -0.3313318480 0.0154149456 C 6.0 5.6573501811 0.1772808195 -0.0336678877 C 6.0 -5.6556752368 -0.1765976006 0.0284211795 C 6.0 4.7939206798 2.7124179958 -0.0252818701 C 6.0 -4.7955831579 -2.7117979931 0.0367832263 C 6.0 3.4110765461 -1.4661693947 -0.0329600217 C 6.0 -3.4118293594 1.4648647681 0.0442017903 C 6.0 8.2500397611 -0.2922805348 -0.0054343319 C 6.0 -8.2494048385 0.2932349458 -0.0014802379 C 6.0 6.4658234573 4.7468172734 -0.0161034183 C 6.0 -6.4656836102 -4.7463152027 0.0235249569 C 6.0 9.9531175920 1.7119030584 0.0135873457 C 6.0 -9.9549381608 -1.7117550046 -0.0071877423 C 6.0 9.0376777554 4.1930446101 -0.0009406347 C 6.0 -9.0358183517 -4.1911001858 -0.0204460670 H 1.0 1.0361656866 4.2877556990 -0.0018509161 H 1.0 -1.0342946306 -4.2890267090 0.0119354494 CL 17.0 9.3965237584 -3.3895857265 -0.0055352202 CL 17.0 -9.3965401556 3.3903761036 0.0036024531 H 1.0 5.7939092941 6.6772503228 -0.0233416529 H 1.0 -5.7951460944 -6.6769332041 0.0302794680 H 1.0 11.9586626496 1.3358620030 0.0449134010 H 1.0 -11.9588091068 -1.3366524595 -0.0547132101 H 1.0 10.3915391512 5.7371750312 0.0168630863 H 1.0 -10.3899876340 -5.7370461122 -0.0289010855 O 8.0 3.2003531492 -3.7774455097 -0.0434439234 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8954167 * 3.5022340 2.9739438 * 2.4088727 * 2 N 2.8954167 * 0.0000000 3.7212877 1.3787449 * 2.4381404 * 3 N 3.5022340 3.7212877 0.0000000 2.4380418 * 1.3785823 * 4 C 2.9739438 * 1.3787449 * 2.4380418 * 0.0000000 1.3572103 * 5 C 2.4088727 * 2.4381404 * 1.3785823 * 1.3572103 * 0.0000000 6 C 5.0594452 2.2941507 * 4.4277382 2.3395967 * 3.6593892 7 C 2.4627739 * 4.4264919 2.2938345 * 3.6583300 2.3386541 * 8 C 4.2676112 1.3855075 * 4.6902081 2.2645985 * 3.5758470 9 C 3.5358729 4.6903744 1.3863036 * 3.5761659 2.2647575 * 10 C 4.4651358 2.3304803 * 3.0354108 1.4916614 * 2.5330572 * 11 C 1.2285117 * 3.0357927 2.3303170 * 2.5333986 * 1.4919034 * 12 C 6.4303215 3.5974679 5.6701032 3.7247521 5.0214325 13 C 3.2462890 5.6694439 3.5975334 5.0210122 3.7244571 14 C 5.1406647 2.5014210 * 6.0583421 3.6212169 4.8831541 15 C 4.8299508 6.0577594 2.5009739 * 4.8825503 3.6205349 16 C 7.0455418 4.1527406 6.8413233 4.6690165 6.0204943 17 C 4.6058290 6.8419608 4.1536688 6.0212474 4.6697863 18 C 6.4796363 3.7092205 6.9828702 4.6054731 5.9418881 19 C 5.2264624 6.9811583 3.7079549 5.9402537 4.6038315 20 H 2.2579851 * 1.0083484 * 4.0996531 2.0970226 * 2.7247539 * 21 H 4.4193948 4.0994334 1.0091716 * 2.7243417 * 2.0971222 * 22 CL 7.6690182 5.0192519 6.1331298 4.7444524 5.8561414 23 CL 3.2855206 6.1330732 5.0197477 5.8563646 4.7448317 24 H 5.0008145 2.8212844 * 6.5375579 4.1341678 5.2541566 25 H 5.6997540 6.5374625 2.8212250 * 5.2540177 4.1338685 26 H 8.1249052 5.2314837 7.7878977 5.6976645 7.0394181 27 H 5.3672455 7.7878870 5.2315395 7.0394206 5.6976969 28 H 7.2667356 4.6239235 8.0286191 5.6254366 6.9420301 29 H 6.3105980 8.0275745 4.6229547 6.9409268 5.6243475 30 O 5.2395264 3.5022539 2.8958267 * 2.4088269 * 2.9740947 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0594452 2.4627739 * 4.2676112 3.5358729 4.4651358 2 N 2.2941507 * 4.4264919 1.3855075 * 4.6903744 2.3304803 * 3 N 4.4277382 2.2938345 * 4.6902081 1.3863036 * 3.0354108 4 C 2.3395967 * 3.6583300 2.2645985 * 3.5761659 1.4916614 * 5 C 3.6593892 2.3386541 * 3.5758470 2.2647575 * 2.5330572 * 6 C 0.0000000 5.9896139 1.4172174 * 5.7389646 1.4728510 * 7 C 5.9896139 0.0000000 5.7372027 1.4166807 * 4.8463147 8 C 1.4172174 * 5.7372027 0.0000000 5.8301923 2.3291561 * 9 C 5.7389646 1.4166807 * 5.8301923 0.0000000 4.3926722 10 C 1.4728510 * 4.8463147 2.3291561 * 4.3926722 0.0000000 11 C 4.8475049 1.4712167 * 4.3923481 2.3283403 * 3.9297944 12 C 1.3943920 * 7.3588644 2.4234565 * 7.0212095 2.6349806 * 13 C 7.3594139 1.3949688 * 7.0199576 2.4227172 * 6.2403286 14 C 2.4556676 * 6.9233845 1.3934678 * 7.1478707 3.6636866 15 C 6.9241992 2.4558874 * 7.1471019 1.3929199 * 5.5073330 16 C 2.4140528 * 8.3200577 2.7810696 * 8.1481929 3.8488547 17 C 8.3219361 2.4158340 * 8.1483412 2.7811254 * 7.0741979 18 C 2.7777544 * 8.1119482 2.3784926 * 8.1815215 4.2230324 19 C 8.1116526 2.7772474 * 8.1795170 2.3766601 * 6.7426111 20 H 3.2728816 4.2569046 2.1562243 * 4.8211660 3.2940518 21 H 4.2574305 3.2736148 4.8207352 2.1583400 * 2.7867031 * 22 CL 2.7346100 * 8.1447434 4.0446175 7.5187333 3.3269160 23 CL 8.1456346 2.7352879 * 7.5178497 4.0441897 7.2484230 24 H 3.4403993 7.0615110 2.1638029 * 7.4892172 4.4900080 25 H 7.0629605 3.4406215 7.4891452 2.1639057 * 5.5980499 26 H 3.3906606 9.3554094 3.8609405 9.1210322 4.7602037 27 H 9.3564390 3.3917799 9.1204400 3.8601369 8.1336907 28 H 3.8643537 9.0501058 3.3670091 9.1966412 5.3080860 29 H 9.0502668 3.8646459 9.1952755 3.3657421 7.6449132 30 O 2.4637614 * 5.0591257 3.5363184 4.2688909 1.2281600 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2285117 * 6.4303215 3.2462890 5.1406647 4.8299508 2 N 3.0357927 3.5974679 5.6694439 2.5014210 * 6.0577594 3 N 2.3303170 * 5.6701032 3.5975334 6.0583421 2.5009739 * 4 C 2.5333986 * 3.7247521 5.0210122 3.6212169 4.8825503 5 C 1.4919034 * 5.0214325 3.7244571 4.8831541 3.6205349 6 C 4.8475049 1.3943920 * 7.3594139 2.4556676 * 6.9241992 7 C 1.4712167 * 7.3588644 1.3949688 * 6.9233845 2.4558874 * 8 C 4.3923481 2.4234565 * 7.0199576 1.3934678 * 7.1471019 9 C 2.3283403 * 7.0212095 2.4227172 * 7.1478707 1.3929199 * 10 C 3.9297944 2.6349806 * 6.2403286 3.6636866 5.5073330 11 C 0.0000000 6.2409096 2.6340560 * 5.5080940 3.6626257 12 C 6.2409096 0.0000000 8.7366269 2.8288000 * 8.1361200 13 C 2.6340560 * 8.7366269 0.0000000 8.1357892 2.8289636 * 14 C 5.5080940 2.8288000 * 8.1357892 0.0000000 8.4890490 15 C 3.6626257 8.1361200 2.8289636 * 8.4890490 0.0000000 16 C 7.0736525 1.3918054 * 9.6615748 2.4464252 * 9.3364282 17 C 3.8490444 9.6629002 1.3929390 * 9.3374619 2.4470884 * 18 C 6.7443683 2.4098511 * 9.3778173 1.3921816 * 9.4701583 19 C 4.2209431 9.3770733 2.4092428 * 9.4689801 1.3916245 * 20 H 2.7878901 * 4.5218103 5.3490899 2.8835122 * 6.2140107 21 H 3.2945685 5.3489624 4.5229989 6.2141506 2.8843429 * 22 CL 7.2484163 1.7477055 * 9.5390270 4.5763942 8.4245813 23 CL 3.3269221 9.5393476 1.7477459 * 8.4246431 4.5765745 24 H 5.5982639 3.9104465 8.1632482 1.0816586 * 8.8674329 25 H 4.4892594 8.1643031 3.9104601 8.8680319 1.0815109 * 26 H 8.1340012 2.1434793 * 10.7079015 3.4216791 10.2672643 27 H 4.7599235 10.7083657 2.1442486 * 10.2676367 3.4215452 28 H 7.6463158 3.3859427 10.2764207 2.1425562 * 10.5047958 29 H 5.3067682 10.2760805 3.3862025 10.5042673 2.1419889 * 30 O 4.4655304 3.2468875 6.4305196 4.8305246 5.1408000 16 C 17 C 18 C 19 C 20 H 1 O 7.0455418 4.6058290 6.4796363 5.2264624 2.2579851 * 2 N 4.1527406 6.8419608 3.7092205 6.9811583 1.0083484 * 3 N 6.8413233 4.1536688 6.9828702 3.7079549 4.0996531 4 C 4.6690165 6.0212474 4.6054731 5.9402537 2.0970226 * 5 C 6.0204943 4.6697863 5.9418881 4.6038315 2.7247539 * 6 C 2.4140528 * 8.3219361 2.7777544 * 8.1116526 3.2728816 7 C 8.3200577 2.4158340 * 8.1119482 2.7772474 * 4.2569046 8 C 2.7810696 * 8.1483412 2.3784926 * 8.1795170 2.1562243 * 9 C 8.1481929 2.7811254 * 8.1815215 2.3766601 * 4.8211660 10 C 3.8488547 7.0741979 4.2230324 6.7426111 3.2940518 11 C 7.0736525 3.8490444 6.7443683 4.2209431 2.7878901 * 12 C 1.3918054 * 9.6629002 2.4098511 * 9.3770733 4.5218103 13 C 9.6615748 1.3929390 * 9.3778173 2.4092428 * 5.3490899 14 C 2.4464252 * 9.3374619 1.3921816 * 9.4689801 2.8835122 * 15 C 9.3364282 2.4470884 * 9.4701583 1.3916245 * 6.2140107 16 C 0.0000000 10.6895448 1.3995017 * 10.5228635 4.9115884 17 C 10.6895448 0.0000000 10.5249904 1.3992821 * 6.6263160 18 C 1.3995017 * 10.5249904 0.0000000 10.5430586 4.2345148 19 C 10.5228635 1.3992821 * 10.5430586 0.0000000 6.9669999 20 H 4.9115884 6.6263160 4.2345148 6.9669999 0.0000000 21 H 6.6249608 4.9136772 6.9680875 4.2345761 4.6690167 22 CL 2.7156307 * 10.2787719 4.0170470 9.7631967 6.0065038 23 CL 10.2778514 2.7160595 * 9.7642120 4.0165035 5.5411370 24 H 3.4276249 9.4425429 2.1621158 * 9.7294080 2.8174040 * 25 H 9.4422285 3.4277563 9.7312524 2.1614734 * 6.8362708 26 H 1.0799105 * 11.7078189 2.1623705 * 11.4883859 5.9873501 27 H 11.7070332 1.0791142 * 11.4897640 2.1620580 * 7.4931598 28 H 2.1426803 * 11.4657737 1.0867601 * 11.5452149 5.0097235 29 H 11.4641165 2.1425280 * 11.5457898 1.0875583 * 8.0437442 30 O 4.6052417 7.0468069 5.2280162 6.4788139 4.4189598 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4193948 7.6690182 3.2855206 5.0008145 5.6997540 2 N 4.0994334 5.0192519 6.1330732 2.8212844 * 6.5374625 3 N 1.0091716 * 6.1331298 5.0197477 6.5375579 2.8212250 * 4 C 2.7243417 * 4.7444524 5.8563646 4.1341678 5.2540177 5 C 2.0971222 * 5.8561414 4.7448317 5.2541566 4.1338685 6 C 4.2574305 2.7346100 * 8.1456346 3.4403993 7.0629605 7 C 3.2736148 8.1447434 2.7352879 * 7.0615110 3.4406215 8 C 4.8207352 4.0446175 7.5178497 2.1638029 * 7.4891452 9 C 2.1583400 * 7.5187333 4.0441897 7.4892172 2.1639057 * 10 C 2.7867031 * 3.3269160 7.2484230 4.4900080 5.5980499 11 C 3.2945685 7.2484163 3.3269221 5.5982639 4.4892594 12 C 5.3489624 1.7477055 * 9.5393476 3.9104465 8.1643031 13 C 4.5229989 9.5390270 1.7477459 * 8.1632482 3.9104601 14 C 6.2141506 4.5763942 8.4246431 1.0816586 * 8.8680319 15 C 2.8843429 * 8.4245813 4.5765745 8.8674329 1.0815109 * 16 C 6.6249608 2.7156307 * 10.2778514 3.4276249 9.4422285 17 C 4.9136772 10.2787719 2.7160595 * 9.4425429 3.4277563 18 C 6.9680875 4.0170470 9.7642120 2.1621158 * 9.7312524 19 C 4.2345761 9.7631967 4.0165035 9.7294080 2.1614734 * 20 H 4.6690167 6.0065038 5.5411370 2.8174040 * 6.8362708 21 H 0.0000000 5.5402425 6.0079786 6.8361190 2.8184907 * 22 CL 5.5402425 0.0000000 10.5722571 5.6579996 8.2251709 23 CL 6.0079786 10.5722571 0.0000000 8.2244772 5.6580276 24 H 6.8361190 5.6579996 8.2244772 0.0000000 9.3567651 25 H 2.8184907 * 8.2251709 5.6580276 9.3567651 0.0000000 26 H 7.4922491 2.8446394 * 11.3528861 4.3165839 10.3074549 27 H 5.9884998 11.3528834 2.8454497 * 10.3071806 4.3158473 28 H 8.0440934 4.8583060 10.5447875 2.4833899 * 10.7946847 29 H 5.0098141 10.5440097 4.8585801 10.7935725 2.4820308 * 30 O 2.2573627 * 3.2853514 7.6696315 5.7000915 5.0015361 26 H 27 H 28 H 29 H 30 O 1 O 8.1249052 5.3672455 7.2667356 6.3105980 5.2395264 2 N 5.2314837 7.7878870 4.6239235 8.0275745 3.5022539 3 N 7.7878977 5.2315395 8.0286191 4.6229547 2.8958267 * 4 C 5.6976645 7.0394206 5.6254366 6.9409268 2.4088269 * 5 C 7.0394181 5.6976969 6.9420301 5.6243475 2.9740947 * 6 C 3.3906606 9.3564390 3.8643537 9.0502668 2.4637614 * 7 C 9.3554094 3.3917799 9.0501058 3.8646459 5.0591257 8 C 3.8609405 9.1204400 3.3670091 9.1952755 3.5363184 9 C 9.1210322 3.8601369 9.1966412 3.3657421 4.2688909 10 C 4.7602037 8.1336907 5.3080860 7.6449132 1.2281600 * 11 C 8.1340012 4.7599235 7.6463158 5.3067682 4.4655304 12 C 2.1434793 * 10.7083657 3.3859427 10.2760805 3.2468875 13 C 10.7079015 2.1442486 * 10.2764207 3.3862025 6.4305196 14 C 3.4216791 10.2676367 2.1425562 * 10.5042673 4.8305246 15 C 10.2672643 3.4215452 10.5047958 2.1419889 * 5.1408000 16 C 1.0799105 * 11.7070332 2.1426803 * 11.4641165 4.6052417 17 C 11.7078189 1.0791142 * 11.4657737 2.1425280 * 7.0468069 18 C 2.1623705 * 11.4897640 1.0867601 * 11.5457898 5.2280162 19 C 11.4883859 2.1620580 * 11.5452149 1.0875583 * 6.4788139 20 H 5.9873501 7.4931598 5.0097235 8.0437442 4.4189598 21 H 7.4922491 5.9884998 8.0440934 5.0098141 2.2573627 * 22 CL 2.8446394 * 11.3528834 4.8583060 10.5440097 3.2853514 23 CL 11.3528861 2.8454497 * 10.5447875 4.8585801 7.6696315 24 H 4.3165839 10.3071806 2.4833899 * 10.7935725 5.7000915 25 H 10.3074549 4.3158473 10.7946847 2.4820308 * 5.0015361 26 H 0.0000000 12.7354585 2.4723521 * 12.4045925 5.3669559 27 H 12.7354585 0.0000000 12.4055923 2.4721885 * 8.1252026 28 H 2.4723521 * 12.4055923 0.0000000 12.5620449 6.3113078 29 H 12.4045925 2.4721885 * 12.5620449 0.0000000 7.2660798 30 O 5.3669559 8.1252026 6.3113078 7.2660798 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 8588.5000000 0.001895150083 1 S 2 1297.2300000 0.014385900631 1 S 3 299.2960000 0.070732003103 1 S 4 87.3771000 0.240001010530 1 S 5 25.6789000 0.594797026097 1 S 6 3.7400400 0.280802012320 2 L 7 42.1175000 0.113889012440 0.036511397380 2 L 8 9.6283700 0.920811100576 0.237152982984 2 L 9 2.8533200 -0.003274470358 0.819701941186 3 L 10 0.9056610 1.000000000000 1.000000000000 4 L 11 0.2556110 1.000000000000 1.000000000000 5 D 12 1.2920000 1.000000000000 N 6 S 13 6293.4800000 0.001969788147 6 S 14 949.0440000 0.014961285923 6 S 15 218.7760000 0.073500530843 6 S 16 63.6916000 0.248936765774 6 S 17 18.8282000 0.602459433142 6 S 18 2.7202300 0.256201758938 7 L 19 30.6331000 0.111906079519 0.038311918640 7 L 20 7.0261400 0.921666654920 0.237403115502 7 L 21 2.1120500 -0.002569191826 0.817592397779 8 L 22 0.6840090 1.000000000000 1.000000000000 9 L 23 0.2008780 1.000000000000 1.000000000000 10 D 24 0.9130000 1.000000000000 N 11 S 25 6293.4800000 0.001969788147 11 S 26 949.0440000 0.014961285923 11 S 27 218.7760000 0.073500530843 11 S 28 63.6916000 0.248936765774 11 S 29 18.8282000 0.602459433142 11 S 30 2.7202300 0.256201758938 12 L 31 30.6331000 0.111906079519 0.038311918640 12 L 32 7.0261400 0.921666654920 0.237403115502 12 L 33 2.1120500 -0.002569191826 0.817592397779 13 L 34 0.6840090 1.000000000000 1.000000000000 14 L 35 0.2008780 1.000000000000 1.000000000000 15 D 36 0.9130000 1.000000000000 C 16 S 37 4563.2400000 0.001966650249 16 S 38 682.0240000 0.015230601932 16 S 39 154.9730000 0.076126909656 16 S 40 44.4553000 0.260801033080 16 S 41 13.0290000 0.616462078191 16 S 42 1.8277300 0.221006028032 17 L 43 20.9642000 0.114660080729 0.040248692673 17 L 44 4.8033100 0.919999647749 0.237593956746 17 L 45 1.4593300 -0.003030682134 0.815853851473 18 L 46 0.4834560 1.000000000000 1.000000000000 19 L 47 0.1455850 1.000000000000 1.000000000000 20 D 48 0.6260000 1.000000000000 C 21 S 49 4563.2400000 0.001966650249 21 S 50 682.0240000 0.015230601932 21 S 51 154.9730000 0.076126909656 21 S 52 44.4553000 0.260801033080 21 S 53 13.0290000 0.616462078191 21 S 54 1.8277300 0.221006028032 22 L 55 20.9642000 0.114660080729 0.040248692673 22 L 56 4.8033100 0.919999647749 0.237593956746 22 L 57 1.4593300 -0.003030682134 0.815853851473 23 L 58 0.4834560 1.000000000000 1.000000000000 24 L 59 0.1455850 1.000000000000 1.000000000000 25 D 60 0.6260000 1.000000000000 C 26 S 61 4563.2400000 0.001966650249 26 S 62 682.0240000 0.015230601932 26 S 63 154.9730000 0.076126909656 26 S 64 44.4553000 0.260801033080 26 S 65 13.0290000 0.616462078191 26 S 66 1.8277300 0.221006028032 27 L 67 20.9642000 0.114660080729 0.040248692673 27 L 68 4.8033100 0.919999647749 0.237593956746 27 L 69 1.4593300 -0.003030682134 0.815853851473 28 L 70 0.4834560 1.000000000000 1.000000000000 29 L 71 0.1455850 1.000000000000 1.000000000000 30 D 72 0.6260000 1.000000000000 C 31 S 73 4563.2400000 0.001966650249 31 S 74 682.0240000 0.015230601932 31 S 75 154.9730000 0.076126909656 31 S 76 44.4553000 0.260801033080 31 S 77 13.0290000 0.616462078191 31 S 78 1.8277300 0.221006028032 32 L 79 20.9642000 0.114660080729 0.040248692673 32 L 80 4.8033100 0.919999647749 0.237593956746 32 L 81 1.4593300 -0.003030682134 0.815853851473 33 L 82 0.4834560 1.000000000000 1.000000000000 34 L 83 0.1455850 1.000000000000 1.000000000000 35 D 84 0.6260000 1.000000000000 C 36 S 85 4563.2400000 0.001966650249 36 S 86 682.0240000 0.015230601932 36 S 87 154.9730000 0.076126909656 36 S 88 44.4553000 0.260801033080 36 S 89 13.0290000 0.616462078191 36 S 90 1.8277300 0.221006028032 37 L 91 20.9642000 0.114660080729 0.040248692673 37 L 92 4.8033100 0.919999647749 0.237593956746 37 L 93 1.4593300 -0.003030682134 0.815853851473 38 L 94 0.4834560 1.000000000000 1.000000000000 39 L 95 0.1455850 1.000000000000 1.000000000000 40 D 96 0.6260000 1.000000000000 C 41 S 97 4563.2400000 0.001966650249 41 S 98 682.0240000 0.015230601932 41 S 99 154.9730000 0.076126909656 41 S 100 44.4553000 0.260801033080 41 S 101 13.0290000 0.616462078191 41 S 102 1.8277300 0.221006028032 42 L 103 20.9642000 0.114660080729 0.040248692673 42 L 104 4.8033100 0.919999647749 0.237593956746 42 L 105 1.4593300 -0.003030682134 0.815853851473 43 L 106 0.4834560 1.000000000000 1.000000000000 44 L 107 0.1455850 1.000000000000 1.000000000000 45 D 108 0.6260000 1.000000000000 C 46 S 109 4563.2400000 0.001966650249 46 S 110 682.0240000 0.015230601932 46 S 111 154.9730000 0.076126909656 46 S 112 44.4553000 0.260801033080 46 S 113 13.0290000 0.616462078191 46 S 114 1.8277300 0.221006028032 47 L 115 20.9642000 0.114660080729 0.040248692673 47 L 116 4.8033100 0.919999647749 0.237593956746 47 L 117 1.4593300 -0.003030682134 0.815853851473 48 L 118 0.4834560 1.000000000000 1.000000000000 49 L 119 0.1455850 1.000000000000 1.000000000000 50 D 120 0.6260000 1.000000000000 C 51 S 121 4563.2400000 0.001966650249 51 S 122 682.0240000 0.015230601932 51 S 123 154.9730000 0.076126909656 51 S 124 44.4553000 0.260801033080 51 S 125 13.0290000 0.616462078191 51 S 126 1.8277300 0.221006028032 52 L 127 20.9642000 0.114660080729 0.040248692673 52 L 128 4.8033100 0.919999647749 0.237593956746 52 L 129 1.4593300 -0.003030682134 0.815853851473 53 L 130 0.4834560 1.000000000000 1.000000000000 54 L 131 0.1455850 1.000000000000 1.000000000000 55 D 132 0.6260000 1.000000000000 C 56 S 133 4563.2400000 0.001966650249 56 S 134 682.0240000 0.015230601932 56 S 135 154.9730000 0.076126909656 56 S 136 44.4553000 0.260801033080 56 S 137 13.0290000 0.616462078191 56 S 138 1.8277300 0.221006028032 57 L 139 20.9642000 0.114660080729 0.040248692673 57 L 140 4.8033100 0.919999647749 0.237593956746 57 L 141 1.4593300 -0.003030682134 0.815853851473 58 L 142 0.4834560 1.000000000000 1.000000000000 59 L 143 0.1455850 1.000000000000 1.000000000000 60 D 144 0.6260000 1.000000000000 C 61 S 145 4563.2400000 0.001966650249 61 S 146 682.0240000 0.015230601932 61 S 147 154.9730000 0.076126909656 61 S 148 44.4553000 0.260801033080 61 S 149 13.0290000 0.616462078191 61 S 150 1.8277300 0.221006028032 62 L 151 20.9642000 0.114660080729 0.040248692673 62 L 152 4.8033100 0.919999647749 0.237593956746 62 L 153 1.4593300 -0.003030682134 0.815853851473 63 L 154 0.4834560 1.000000000000 1.000000000000 64 L 155 0.1455850 1.000000000000 1.000000000000 65 D 156 0.6260000 1.000000000000 C 66 S 157 4563.2400000 0.001966650249 66 S 158 682.0240000 0.015230601932 66 S 159 154.9730000 0.076126909656 66 S 160 44.4553000 0.260801033080 66 S 161 13.0290000 0.616462078191 66 S 162 1.8277300 0.221006028032 67 L 163 20.9642000 0.114660080729 0.040248692673 67 L 164 4.8033100 0.919999647749 0.237593956746 67 L 165 1.4593300 -0.003030682134 0.815853851473 68 L 166 0.4834560 1.000000000000 1.000000000000 69 L 167 0.1455850 1.000000000000 1.000000000000 70 D 168 0.6260000 1.000000000000 C 71 S 169 4563.2400000 0.001966650249 71 S 170 682.0240000 0.015230601932 71 S 171 154.9730000 0.076126909656 71 S 172 44.4553000 0.260801033080 71 S 173 13.0290000 0.616462078191 71 S 174 1.8277300 0.221006028032 72 L 175 20.9642000 0.114660080729 0.040248692673 72 L 176 4.8033100 0.919999647749 0.237593956746 72 L 177 1.4593300 -0.003030682134 0.815853851473 73 L 178 0.4834560 1.000000000000 1.000000000000 74 L 179 0.1455850 1.000000000000 1.000000000000 75 D 180 0.6260000 1.000000000000 C 76 S 181 4563.2400000 0.001966650249 76 S 182 682.0240000 0.015230601932 76 S 183 154.9730000 0.076126909656 76 S 184 44.4553000 0.260801033080 76 S 185 13.0290000 0.616462078191 76 S 186 1.8277300 0.221006028032 77 L 187 20.9642000 0.114660080729 0.040248692673 77 L 188 4.8033100 0.919999647749 0.237593956746 77 L 189 1.4593300 -0.003030682134 0.815853851473 78 L 190 0.4834560 1.000000000000 1.000000000000 79 L 191 0.1455850 1.000000000000 1.000000000000 80 D 192 0.6260000 1.000000000000 C 81 S 193 4563.2400000 0.001966650249 81 S 194 682.0240000 0.015230601932 81 S 195 154.9730000 0.076126909656 81 S 196 44.4553000 0.260801033080 81 S 197 13.0290000 0.616462078191 81 S 198 1.8277300 0.221006028032 82 L 199 20.9642000 0.114660080729 0.040248692673 82 L 200 4.8033100 0.919999647749 0.237593956746 82 L 201 1.4593300 -0.003030682134 0.815853851473 83 L 202 0.4834560 1.000000000000 1.000000000000 84 L 203 0.1455850 1.000000000000 1.000000000000 85 D 204 0.6260000 1.000000000000 C 86 S 205 4563.2400000 0.001966650249 86 S 206 682.0240000 0.015230601932 86 S 207 154.9730000 0.076126909656 86 S 208 44.4553000 0.260801033080 86 S 209 13.0290000 0.616462078191 86 S 210 1.8277300 0.221006028032 87 L 211 20.9642000 0.114660080729 0.040248692673 87 L 212 4.8033100 0.919999647749 0.237593956746 87 L 213 1.4593300 -0.003030682134 0.815853851473 88 L 214 0.4834560 1.000000000000 1.000000000000 89 L 215 0.1455850 1.000000000000 1.000000000000 90 D 216 0.6260000 1.000000000000 C 91 S 217 4563.2400000 0.001966650249 91 S 218 682.0240000 0.015230601932 91 S 219 154.9730000 0.076126909656 91 S 220 44.4553000 0.260801033080 91 S 221 13.0290000 0.616462078191 91 S 222 1.8277300 0.221006028032 92 L 223 20.9642000 0.114660080729 0.040248692673 92 L 224 4.8033100 0.919999647749 0.237593956746 92 L 225 1.4593300 -0.003030682134 0.815853851473 93 L 226 0.4834560 1.000000000000 1.000000000000 94 L 227 0.1455850 1.000000000000 1.000000000000 95 D 228 0.6260000 1.000000000000 H 96 S 229 33.8650000 0.025493814541 96 S 230 5.0947900 0.190373108582 96 S 231 1.1587900 0.852161486043 97 S 232 0.3258400 1.000000000000 98 S 233 0.1027410 1.000000000000 99 P 234 0.7500000 1.000000000000 H 100 S 235 33.8650000 0.025493814541 100 S 236 5.0947900 0.190373108582 100 S 237 1.1587900 0.852161486043 101 S 238 0.3258400 1.000000000000 102 S 239 0.1027410 1.000000000000 103 P 240 0.7500000 1.000000000000 CL 104 S 241 105818.8000000 0.000743000275 104 S 242 15872.0000000 0.005753002128 104 S 243 3619.7000000 0.029676010978 104 S 244 1030.8000000 0.118010043656 104 S 245 339.9100000 0.365230135112 104 S 246 124.5380000 0.581221215015 105 S 247 124.5380000 0.137547961709 105 S 248 49.5140000 0.622880826601 105 S 249 20.8060000 0.290142919229 106 S 250 6.4648000 1.000000000000 107 S 251 2.5254000 1.000000000000 108 S 252 0.5378000 1.000000000000 109 S 253 0.1935000 1.000000000000 110 P 254 589.7800000 0.002759999618 110 P 255 139.8500000 0.021535997016 110 P 256 44.7950000 0.095915986708 110 P 257 16.6120000 0.262314963650 110 P 258 6.5995000 0.726810899282 111 P 259 6.5995000 -1.564657110393 111 P 260 2.7141000 1.496125206176 112 P 261 0.9528000 1.000000000000 113 P 262 0.3580000 1.000000000000 114 P 263 0.1250000 1.000000000000 115 D 264 0.7500000 1.000000000000 CL 116 S 265 105818.8000000 0.000743000275 116 S 266 15872.0000000 0.005753002128 116 S 267 3619.7000000 0.029676010978 116 S 268 1030.8000000 0.118010043656 116 S 269 339.9100000 0.365230135112 116 S 270 124.5380000 0.581221215015 117 S 271 124.5380000 0.137547961709 117 S 272 49.5140000 0.622880826601 117 S 273 20.8060000 0.290142919229 118 S 274 6.4648000 1.000000000000 119 S 275 2.5254000 1.000000000000 120 S 276 0.5378000 1.000000000000 121 S 277 0.1935000 1.000000000000 122 P 278 589.7800000 0.002759999618 122 P 279 139.8500000 0.021535997016 122 P 280 44.7950000 0.095915986708 122 P 281 16.6120000 0.262314963650 122 P 282 6.5995000 0.726810899282 123 P 283 6.5995000 -1.564657110393 123 P 284 2.7141000 1.496125206176 124 P 285 0.9528000 1.000000000000 125 P 286 0.3580000 1.000000000000 126 P 287 0.1250000 1.000000000000 127 D 288 0.7500000 1.000000000000 H 128 S 289 33.8650000 0.025493814541 128 S 290 5.0947900 0.190373108582 128 S 291 1.1587900 0.852161486043 129 S 292 0.3258400 1.000000000000 130 S 293 0.1027410 1.000000000000 131 P 294 0.7500000 1.000000000000 H 132 S 295 33.8650000 0.025493814541 132 S 296 5.0947900 0.190373108582 132 S 297 1.1587900 0.852161486043 133 S 298 0.3258400 1.000000000000 134 S 299 0.1027410 1.000000000000 135 P 300 0.7500000 1.000000000000 H 136 S 301 33.8650000 0.025493814541 136 S 302 5.0947900 0.190373108582 136 S 303 1.1587900 0.852161486043 137 S 304 0.3258400 1.000000000000 138 S 305 0.1027410 1.000000000000 139 P 306 0.7500000 1.000000000000 H 140 S 307 33.8650000 0.025493814541 140 S 308 5.0947900 0.190373108582 140 S 309 1.1587900 0.852161486043 141 S 310 0.3258400 1.000000000000 142 S 311 0.1027410 1.000000000000 143 P 312 0.7500000 1.000000000000 H 144 S 313 33.8650000 0.025493814541 144 S 314 5.0947900 0.190373108582 144 S 315 1.1587900 0.852161486043 145 S 316 0.3258400 1.000000000000 146 S 317 0.1027410 1.000000000000 147 P 318 0.7500000 1.000000000000 H 148 S 319 33.8650000 0.025493814541 148 S 320 5.0947900 0.190373108582 148 S 321 1.1587900 0.852161486043 149 S 322 0.3258400 1.000000000000 150 S 323 0.1027410 1.000000000000 151 P 324 0.7500000 1.000000000000 O 152 S 325 8588.5000000 0.001895150083 152 S 326 1297.2300000 0.014385900631 152 S 327 299.2960000 0.070732003103 152 S 328 87.3771000 0.240001010530 152 S 329 25.6789000 0.594797026097 152 S 330 3.7400400 0.280802012320 153 L 331 42.1175000 0.113889012440 0.036511397380 153 L 332 9.6283700 0.920811100576 0.237152982984 153 L 333 2.8533200 -0.003274470358 0.819701941186 154 L 334 0.9056610 1.000000000000 1.000000000000 155 L 335 0.2556110 1.000000000000 1.000000000000 156 D 336 1.2920000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 156 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 482 NUMBER OF ELECTRONS = 168 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 84 NUMBER OF OCCUPIED ORBITALS (BETA ) = 84 TOTAL NUMBER OF ATOMS = 30 THE NUCLEAR REPULSION ENERGY IS 1871.1709344323 $NEO OPTIONS ------------ NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE NEOCI =NONE NUMULT= 2 NUCST = 1 NAUXNB= 0 VNUCEX= F NUCOPT= F NTAUXB= 0 NEOHSS= F HSSINI=READH HSSUPD=POWELLUP DIRNUC= F SYMNUC= F QMTOLN= 0.0E+00 USRDEX= F POSNEO= F POSPRP= F NEONCI= F LOCORB= 0 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP 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 = 30 ICUT = 12 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 64000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 64000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 482 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 = 482 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-03 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 1.000E+00 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6933265654 1.9985488738 0.0191162175 N 7.0 1.1515672108 1.4611156654 -0.0152791485 N 7.0 -1.1516637814 -1.4615441975 0.0189035751 C 6.0 0.6555743628 0.1747104712 -0.0057734888 C 6.0 -0.6556445508 -0.1753332759 0.0081572385 C 6.0 2.9937410068 0.0938129764 -0.0178162802 C 6.0 -2.9928546644 -0.0934514325 0.0150398416 C 6.0 2.5368337584 1.4353498938 -0.0133785905 C 6.0 -2.5377135040 -1.4350218025 0.0194648465 C 6.0 1.8050641036 -0.7758634872 -0.0174416936 C 6.0 -1.8054624753 0.7751731085 0.0233905818 C 6.0 4.3657333469 -0.1546682094 -0.0028757248 C 6.0 -4.3653973603 0.1551732620 -0.0007833082 C 6.0 3.4215666712 2.5119077074 -0.0085215626 C 6.0 -3.4214926673 -2.5116420230 0.0124488720 C 6.0 5.2669633887 0.9059001514 0.0071901142 C 6.0 -5.2679267923 -0.9058218047 -0.0038035897 C 6.0 4.7825334541 2.2188638127 -0.0004977625 C 6.0 -4.7815495000 -2.2178348676 -0.0108195935 H 1.0 0.5483153078 2.2689827662 -0.0009794627 H 1.0 -0.5473251875 -2.2696553558 0.0063159683 CL 17.0 4.9724265949 -1.7936916508 -0.0029291126 CL 17.0 -4.9724352719 1.7941099004 0.0019063362 H 1.0 3.0660049826 3.5334489583 -0.0123518717 H 1.0 -3.0666594692 -3.5332811463 0.0160232056 H 1.0 6.3282522055 0.7069077801 0.0237671500 H 1.0 -6.3283297073 -0.7073260717 -0.0289529860 H 1.0 5.4989661034 3.0359825014 0.0089235616 H 1.0 -5.4981450758 -3.0359142804 -0.0152937969 O 8.0 1.6935540761 -1.9989382240 -0.0229895359 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 1761368 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 84 ORBITALS ARE OCCUPIED ( 30 CORE ORBITALS). 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 93=A 94=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 1.73 TOTAL CPU TIME= 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 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 ..... CPU 0: STEP CPU TIME= 0.07 TOTAL CPU TIME= 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 1871.1709344323 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 2781297 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 81106 INTEGRALS, T= 0.02 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.460E-08 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1027410000 OF TYPE -S- ON ATOM NUMBER 20 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 105818.8000000000 OF TYPE -S- ON ATOM NUMBER 22 HAS RADIAL NORMALIZATION= 0.999999 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1784.6500290015 -1784.6500290015 0.572885391 3.980204068 1574415111 57214729 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -1788.0253239094 -3.3752949079 0.284224825 0.170125665 1575106713 57293096 3 2 0 -1788.1790554964 -0.1537315870 0.115879146 0.160801023 1574872864 57339874 4 3 0 -1788.3760207029 -0.1969652065 0.020774756 0.016008686 1575105010 57303163 5 4 0 -1788.3808705621 -0.0048498592 0.005679166 0.006797827 1575117969 57299254 6 5 0 -1788.3816490248 -0.0007784627 0.003406989 0.002273911 1575123547 57297916 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.3734972075 -5.9918481827 0.093417332 0.171166758 1575123049 57297369 8 7 0 -1794.5123165850 -0.1388193775 0.091262042 0.031473092 1575534503 57213383 9 8 0 -1794.4857909838 0.0265256012 0.077558373 0.068311294 1575462064 57222861 10 9 0 -1794.5311456617 -0.0453546779 0.017937648 0.015543513 1575577780 57202522 11 10 0 -1794.5332903441 -0.0021446824 0.004440443 0.003012960 1575550592 57208496 12 11 0 -1794.5334429437 -0.0001525996 0.000821998 0.001172679 1575555204 57207952 13 12 0 -1794.5334639476 -0.0000210039 0.000325430 0.000648574 1575555357 57207796 14 13 0 -1794.5334670738 -0.0000031262 0.000132209 0.000206203 1575555580 57207728 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 15 14 0 -1794.5332176741 0.0002493997 0.018350822 0.003503417 1575555828 57207709 16 15 0 -1794.5333172950 -0.0000996209 0.001189165 0.000379158 1575546096 57208738 17 16 0 -1794.5333159413 0.0000013538 0.000506938 0.000484824 1575546903 57208655 18 17 0 -1794.5333201998 -0.0000042585 0.000100586 0.000086869 1575546436 57208691 19 18 0 -1794.5333202727 -0.0000000729 0.000071472 0.000059884 1575546768 57208659 20 19 0 -1794.5333203220 -0.0000000493 0.000027745 0.000021460 1575546603 57208677 21 20 0 -1794.5333203268 -0.0000000048 0.000005178 0.000004688 1575546658 57208669 22 21 0 -1794.5333203272 -0.0000000003 0.000002763 0.000002698 1575546622 57208671 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1511.9 SECONDS ( 68.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 49.8, LAST ITERATION= 81.4 TIME TO SOLVE SCF EQUATIONS= 24.3 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5333203272 AFTER 22 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7673939847 TOTAL ELECTRON NUMBER = 167.9988767840 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -101.5660 -101.5659 -19.1199 -19.1199 -14.3719 A A A A A 1 O 1 S 0.000000 0.000000 0.000512 0.551761 -0.000002 2 O 1 S -0.000001 0.000000 0.000433 0.466305 0.000010 3 O 1 X 0.000000 0.000000 -0.000001 -0.000052 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 -0.001563 0.000026 5 O 1 Z 0.000000 0.000000 0.000000 0.000007 0.000000 6 O 1 S -0.000003 0.000000 0.000018 0.020733 0.000002 7 O 1 X 0.000001 0.000000 0.000006 0.000066 -0.000001 8 O 1 Y 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END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1542.72 TOTAL CPU TIME= 1544.7 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1544.7 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -6178.4571336070 TWO ELECTRON ENERGY = 2512.7528788476 NUCLEAR REPULSION ENERGY = 1871.1709344323 ------------------ TOTAL ENERGY = -1794.5333203272 ELECTRON-ELECTRON POTENTIAL ENERGY = 2512.7528788476 NUCLEUS-ELECTRON POTENTIAL ENERGY = -7966.8072651859 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1871.1709344323 ------------------ TOTAL POTENTIAL ENERGY = -3582.8834519061 TOTAL KINETIC ENERGY = 1788.3501315789 VIRIAL RATIO (V/T) = 2.0034574822 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES 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0.066509 0.025645 0.133806 0.052732 0.168740 17 0.066922 0.025223 0.134567 0.052397 0.168978 18 0.063796 0.112755 0.028139 0.153741 0.041268 19 0.063882 0.112081 0.028381 0.154748 0.041373 20 0.094200 0.060972 0.007128 0.023869 0.001327 21 0.094066 0.060633 0.007820 0.023813 0.001338 22 0.036842 0.101244 0.002422 0.052240 0.003328 23 0.036980 0.100195 0.002470 0.052314 0.003581 24 0.008752 0.027649 0.052471 0.004701 0.053404 25 0.008485 0.027496 0.052985 0.004501 0.053523 26 0.021630 0.003065 0.095150 0.003762 0.124141 27 0.022168 0.003031 0.095615 0.003375 0.124497 28 0.001926 0.057953 0.001763 0.087752 0.000770 29 0.002008 0.057494 0.001473 0.088436 0.000771 30 0.042842 0.022146 0.061604 0.001598 0.148604 56 57 58 59 60 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.003241 0.072148 0.070775 0.121012 0.015294 2 0.027628 0.095622 0.234659 0.084250 0.010929 3 0.030103 0.094387 0.235659 0.083373 0.012429 4 0.030362 0.067052 0.256902 0.035502 0.002637 5 0.031132 0.067009 0.257573 0.035579 0.003194 6 0.100716 0.119134 0.089198 0.127175 0.019379 7 0.105104 0.116178 0.090309 0.127506 0.022029 8 0.106224 0.099575 0.120719 0.075850 0.063388 9 0.110303 0.096412 0.121733 0.074879 0.070417 10 0.012148 0.050390 0.160138 0.102479 0.003929 11 0.011545 0.052038 0.161143 0.102430 0.003497 12 0.181508 0.082080 0.024552 0.006501 0.153038 13 0.186857 0.076566 0.024846 0.007058 0.173835 14 0.157362 0.073916 0.020524 0.035468 0.139394 15 0.161443 0.069902 0.020816 0.036591 0.159400 16 0.151015 0.092144 0.006848 0.096192 0.054518 17 0.154809 0.088032 0.006942 0.094786 0.061253 18 0.154048 0.135775 0.006622 0.134191 0.029327 19 0.157331 0.132560 0.006756 0.132169 0.031217 20 0.014167 0.045977 0.001423 0.035512 0.001121 21 0.015337 0.045632 0.001435 0.035118 0.001127 22 0.025189 0.031625 0.004795 0.009467 0.302370 23 0.026070 0.030757 0.004847 0.010242 0.341877 24 0.003215 0.000427 0.000095 0.022176 0.118276 25 0.003239 0.000329 0.000096 0.023191 0.134403 26 0.015355 0.000388 0.000034 0.051391 0.005767 27 0.015206 0.000401 0.000029 0.051256 0.006858 28 0.003167 0.045798 0.000048 0.062650 0.021652 29 0.002750 0.046503 0.000040 0.061169 0.022284 30 0.003426 0.071243 0.070442 0.124835 0.015164 61 62 63 64 65 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.006534 0.075023 0.162568 0.549966 0.493867 2 0.018096 0.187185 0.027182 0.022991 0.038632 3 0.016749 0.185201 0.027412 0.022179 0.039094 4 0.011671 0.056326 0.235468 0.033360 0.039243 5 0.010716 0.055309 0.233939 0.033889 0.040348 6 0.033849 0.157568 0.044741 0.051794 0.070399 7 0.030484 0.157691 0.046086 0.048213 0.071974 8 0.062228 0.191518 0.045252 0.017976 0.034534 9 0.054924 0.191036 0.044974 0.017523 0.034882 10 0.007513 0.146120 0.221889 0.145878 0.122926 11 0.007343 0.145280 0.221062 0.142231 0.128467 12 0.182373 0.072330 0.056504 0.022732 0.012362 13 0.161369 0.072437 0.056303 0.022083 0.012716 14 0.184634 0.047430 0.057476 0.010902 0.000213 15 0.164013 0.047524 0.057339 0.010356 0.000181 16 0.046199 0.024926 0.042030 0.016243 0.047734 17 0.041544 0.024961 0.042022 0.015675 0.048939 18 0.014143 0.022388 0.062422 0.052097 0.063942 19 0.012507 0.022521 0.062945 0.048553 0.064497 20 0.000444 0.000945 0.010101 0.006202 0.007228 21 0.000465 0.000932 0.010170 0.006263 0.007292 22 0.342434 0.019371 0.012413 0.037018 0.018900 23 0.301191 0.019410 0.011938 0.035883 0.019529 24 0.140845 0.000226 0.002991 0.002606 0.000171 25 0.124156 0.000224 0.003075 0.002367 0.000157 26 0.006893 0.000107 0.003445 0.002901 0.027287 27 0.006648 0.000113 0.003593 0.002611 0.028033 28 0.001409 0.000084 0.013472 0.028833 0.027354 29 0.000921 0.000094 0.014058 0.026694 0.027348 30 0.007708 0.075720 0.167132 0.563981 0.471748 66 67 68 69 70 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.017222 0.027177 0.026736 0.432697 0.075255 2 0.016846 0.025848 0.035736 0.069719 0.000560 3 0.018920 0.026095 0.035511 0.067648 0.014428 4 0.006457 0.095972 0.014839 0.003368 0.001678 5 0.007213 0.096301 0.014349 0.003424 0.017717 6 0.033828 0.070656 0.031714 0.002719 0.002318 7 0.036321 0.069116 0.031514 0.002694 0.163847 8 0.034703 0.035667 0.048674 0.062327 0.002210 9 0.036441 0.033487 0.047364 0.061329 0.203089 10 0.017234 0.020848 0.030249 0.272231 0.003295 11 0.017796 0.019838 0.028753 0.268772 0.043406 12 0.083127 0.254203 0.089360 0.018583 0.002171 13 0.088184 0.250986 0.086589 0.018978 0.126914 14 0.133120 0.059651 0.134076 0.055351 0.002069 15 0.141627 0.054574 0.131451 0.055226 0.216416 16 0.175806 0.142429 0.154468 0.031013 0.002573 17 0.184670 0.136465 0.149789 0.031349 0.208460 18 0.175476 0.095718 0.179703 0.040485 0.002702 19 0.186674 0.089293 0.176222 0.040749 0.242799 20 0.000555 0.000202 0.000199 0.000710 0.000948 21 0.000599 0.000209 0.000213 0.000696 0.009416 22 0.013812 0.177242 0.016075 0.009485 0.003870 23 0.015431 0.177303 0.015534 0.009806 0.323471 24 0.006235 0.000347 0.003002 0.000293 0.001649 25 0.007131 0.000257 0.003290 0.000270 0.187586 26 0.153395 0.005847 0.130549 0.000151 0.000020 27 0.161622 0.000728 0.127540 0.000166 0.039297 28 0.103364 0.004859 0.115548 0.000212 0.001468 29 0.109035 0.000390 0.112653 0.000214 0.099004 30 0.017154 0.028295 0.028302 0.439334 0.001364 71 72 73 74 75 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.002678 0.001694 0.375380 0.064440 0.013923 2 0.017265 0.240372 0.181685 0.033483 0.119411 3 0.004611 0.229389 0.192138 0.036264 0.117736 4 0.019921 0.036940 0.013387 0.086071 0.021839 5 0.004288 0.035648 0.014292 0.087726 0.020389 6 0.163284 0.019820 0.009547 0.012135 0.000853 7 0.001847 0.017217 0.010319 0.012281 0.000716 8 0.200084 0.043677 0.089263 0.046877 0.009363 9 0.002338 0.038821 0.093238 0.047366 0.008637 10 0.041662 0.001153 0.205400 0.016197 0.001726 11 0.002503 0.000560 0.209282 0.016513 0.001609 12 0.126156 0.237356 0.020178 0.025517 0.006665 13 0.005190 0.231458 0.023178 0.026007 0.006317 14 0.216129 0.003563 0.040767 0.132421 0.150294 15 0.001777 0.001199 0.042166 0.137222 0.145002 16 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0.001475 0.002264 0.000083 27 0.001397 0.001473 0.001489 0.002251 0.000114 28 0.002511 0.003236 0.001259 0.000875 0.000124 29 0.002830 0.003050 0.001275 0.000880 0.001005 30 0.060948 0.021556 0.002772 0.677599 0.035310 81 82 83 84 2.000000 2.000000 2.000000 2.000000 1 0.025094 0.614846 0.007213 0.122746 2 0.025638 0.020336 0.158300 0.317272 3 0.006087 0.020395 0.159912 0.316190 4 0.001818 0.114203 0.049510 0.179678 5 0.002467 0.114139 0.048187 0.179778 6 0.415813 0.105037 0.094212 0.054495 7 0.104056 0.104295 0.093413 0.053802 8 0.008618 0.011228 0.170916 0.008200 9 0.003363 0.011085 0.169482 0.007994 10 0.008039 0.069102 0.001632 0.037383 11 0.001418 0.069040 0.001625 0.037268 12 0.236923 0.006922 0.036042 0.033285 13 0.044260 0.007043 0.036199 0.033195 14 0.248914 0.003724 0.130140 0.109720 15 0.043622 0.003793 0.130585 0.108821 16 0.012559 0.007678 0.274740 0.110817 17 0.001060 0.007576 0.274346 0.109835 18 0.172544 -0.000027 0.042340 0.007030 19 0.049344 0.000104 0.041739 0.007102 20 0.000249 0.006713 0.001612 0.004124 21 0.000031 0.006705 0.001627 0.004097 22 0.375098 0.033353 0.031382 0.015348 23 0.068988 0.033525 0.031526 0.015297 24 0.001769 0.003614 0.000913 0.000857 25 0.000315 0.003586 0.000918 0.000851 26 0.000037 0.002880 0.001980 0.000900 27 0.000002 0.002850 0.001993 0.000896 28 0.001259 0.000440 0.000296 0.000023 29 0.000357 0.000442 0.000295 0.000025 30 0.140260 0.615372 0.006926 0.122973 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.08472 1.03209 2 O 1 S 0.90247 0.93040 3 O 1 X 0.38566 0.38847 4 O 1 Y 0.30422 0.29728 5 O 1 Z 0.27971 0.28014 6 O 1 S 1.02779 0.58227 7 O 1 X 0.76828 0.76255 8 O 1 Y 0.63500 0.62528 9 O 1 Z 0.58295 0.56619 10 O 1 S 0.88974 0.46090 11 O 1 X 0.61360 0.59719 12 O 1 Y 0.40245 0.46672 13 O 1 Z 0.50228 0.50604 14 O 1 XX -0.01266 0.19827 15 O 1 YY 0.00665 0.21037 16 O 1 ZZ -0.00922 0.20123 17 O 1 XY 0.00346 0.00464 18 O 1 XZ 0.00003 0.00004 19 O 1 YZ 0.00458 0.00483 20 N 2 S 1.09530 1.03721 21 N 2 S 0.88983 0.91951 22 N 2 X 0.24975 0.24223 23 N 2 Y 0.25444 0.24598 24 N 2 Z 0.32050 0.32335 25 N 2 S 0.84403 0.45705 26 N 2 X 0.57358 0.52579 27 N 2 Y 0.57896 0.52475 28 N 2 Z 0.68324 0.66738 29 N 2 S 0.72211 0.27156 30 N 2 X 0.33225 0.32010 31 N 2 Y 0.34787 0.33493 32 N 2 Z 0.59986 0.54012 33 N 2 XX 0.01273 0.17450 34 N 2 YY 0.01223 0.17340 35 N 2 ZZ -0.01725 0.12609 36 N 2 XY 0.01017 0.02049 37 N 2 XZ 0.00454 0.00800 38 N 2 YZ 0.00344 0.00598 39 N 3 S 1.09530 1.03722 40 N 3 S 0.88983 0.91951 41 N 3 X 0.24964 0.24213 42 N 3 Y 0.25439 0.24594 43 N 3 Z 0.32049 0.32334 44 N 3 S 0.84405 0.45718 45 N 3 X 0.57340 0.52567 46 N 3 Y 0.57886 0.52473 47 N 3 Z 0.68317 0.66741 48 N 3 S 0.72250 0.27172 49 N 3 X 0.33250 0.32022 50 N 3 Y 0.34798 0.33507 51 N 3 Z 0.60004 0.54032 52 N 3 XX 0.01272 0.17452 53 N 3 YY 0.01222 0.17341 54 N 3 ZZ -0.01724 0.12617 55 N 3 XY 0.01016 0.02046 56 N 3 XZ 0.00452 0.00797 57 N 3 YZ 0.00344 0.00598 58 C 4 S 1.10442 1.04516 59 C 4 S 0.87803 0.90876 60 C 4 X 0.24851 0.23727 61 C 4 Y 0.21189 0.20505 62 C 4 Z 0.18984 0.18915 63 C 4 S 0.77635 0.41306 64 C 4 X 0.53975 0.50579 65 C 4 Y 0.49083 0.47012 66 C 4 Z 0.46667 0.43841 67 C 4 S 0.34181 0.21087 68 C 4 X 0.06555 0.23642 69 C 4 Y 0.10088 0.22398 70 C 4 Z 0.35626 0.36591 71 C 4 XX 0.03208 0.18770 72 C 4 YY 0.01988 0.17788 73 C 4 ZZ -0.01888 0.10138 74 C 4 XY 0.02918 0.05714 75 C 4 XZ 0.01266 0.02471 76 C 4 YZ 0.01736 0.03696 77 C 5 S 1.10442 1.04517 78 C 5 S 0.87803 0.90876 79 C 5 X 0.24852 0.23729 80 C 5 Y 0.21194 0.20510 81 C 5 Z 0.18974 0.18904 82 C 5 S 0.77643 0.41310 83 C 5 X 0.53978 0.50581 84 C 5 Y 0.49087 0.47019 85 C 5 Z 0.46646 0.43821 86 C 5 S 0.34163 0.21087 87 C 5 X 0.06552 0.23639 88 C 5 Y 0.10078 0.22400 89 C 5 Z 0.35602 0.36580 90 C 5 XX 0.03210 0.18771 91 C 5 YY 0.01987 0.17787 92 C 5 ZZ -0.01887 0.10140 93 C 5 XY 0.02918 0.05715 94 C 5 XZ 0.01267 0.02474 95 C 5 YZ 0.01737 0.03698 96 C 6 S 1.10430 1.04524 97 C 6 S 0.87815 0.90922 98 C 6 X 0.23567 0.22355 99 C 6 Y 0.22809 0.21939 100 C 6 Z 0.19796 0.19694 101 C 6 S 0.77352 0.40871 102 C 6 X 0.51767 0.49166 103 C 6 Y 0.52092 0.49857 104 C 6 Z 0.48689 0.46189 105 C 6 S 0.26275 0.21413 106 C 6 X 0.15669 0.24224 107 C 6 Y 0.22509 0.24866 108 C 6 Z 0.39368 0.39453 109 C 6 XX 0.03495 0.19269 110 C 6 YY 0.01627 0.16522 111 C 6 ZZ -0.01459 0.10328 112 C 6 XY 0.02189 0.04624 113 C 6 XZ 0.01002 0.01955 114 C 6 YZ 0.00722 0.01403 115 C 7 S 1.10430 1.04524 116 C 7 S 0.87815 0.90922 117 C 7 X 0.23569 0.22355 118 C 7 Y 0.22827 0.21954 119 C 7 Z 0.19800 0.19698 120 C 7 S 0.77349 0.40861 121 C 7 X 0.51767 0.49164 122 C 7 Y 0.52112 0.49872 123 C 7 Z 0.48708 0.46197 124 C 7 S 0.26260 0.21400 125 C 7 X 0.15647 0.24221 126 C 7 Y 0.22456 0.24850 127 C 7 Z 0.39333 0.39440 128 C 7 XX 0.03496 0.19266 129 C 7 YY 0.01629 0.16532 130 C 7 ZZ -0.01460 0.10322 131 C 7 XY 0.02189 0.04623 132 C 7 XZ 0.01002 0.01955 133 C 7 YZ 0.00724 0.01408 134 C 8 S 1.10451 1.04538 135 C 8 S 0.87804 0.90887 136 C 8 X 0.21364 0.20553 137 C 8 Y 0.25194 0.24172 138 C 8 Z 0.17554 0.17372 139 C 8 S 0.78319 0.41096 140 C 8 X 0.48746 0.46252 141 C 8 Y 0.55261 0.51338 142 C 8 Z 0.43768 0.40565 143 C 8 S 0.28280 0.20473 144 C 8 X 0.04264 0.21377 145 C 8 Y 0.09070 0.24231 146 C 8 Z 0.33177 0.35403 147 C 8 XX 0.03348 0.19443 148 C 8 YY 0.02670 0.18153 149 C 8 ZZ -0.01958 0.09760 150 C 8 XY 0.02482 0.04799 151 C 8 XZ 0.02264 0.04679 152 C 8 YZ 0.01265 0.02460 153 C 9 S 1.10451 1.04539 154 C 9 S 0.87804 0.90887 155 C 9 X 0.21349 0.20540 156 C 9 Y 0.25208 0.24183 157 C 9 Z 0.17555 0.17373 158 C 9 S 0.78328 0.41099 159 C 9 X 0.48735 0.46235 160 C 9 Y 0.55263 0.51342 161 C 9 Z 0.43769 0.40564 162 C 9 S 0.28288 0.20469 163 C 9 X 0.04311 0.21379 164 C 9 Y 0.09050 0.24221 165 C 9 Z 0.33172 0.35392 166 C 9 XX 0.03346 0.19429 167 C 9 YY 0.02679 0.18173 168 C 9 ZZ -0.01958 0.09761 169 C 9 XY 0.02480 0.04795 170 C 9 XZ 0.02259 0.04667 171 C 9 YZ 0.01269 0.02468 172 C 10 S 1.10467 1.04555 173 C 10 S 0.87815 0.90849 174 C 10 X 0.22264 0.21469 175 C 10 Y 0.24519 0.23872 176 C 10 Z 0.15685 0.15420 177 C 10 S 0.79402 0.42193 178 C 10 X 0.52686 0.48520 179 C 10 Y 0.49445 0.47228 180 C 10 Z 0.39156 0.36459 181 C 10 S 0.31408 0.21637 182 C 10 X 0.13125 0.25785 183 C 10 Y -0.01910 0.22967 184 C 10 Z 0.28733 0.31069 185 C 10 XX 0.00646 0.15495 186 C 10 YY 0.04013 0.21453 187 C 10 ZZ -0.02052 0.09824 188 C 10 XY 0.07556 0.14220 189 C 10 XZ 0.00858 0.01633 190 C 10 YZ 0.03106 0.05777 191 C 11 S 1.10467 1.04555 192 C 11 S 0.87815 0.90849 193 C 11 X 0.22277 0.21480 194 C 11 Y 0.24514 0.23867 195 C 11 Z 0.15688 0.15423 196 C 11 S 0.79402 0.42187 197 C 11 X 0.52696 0.48531 198 C 11 Y 0.49452 0.47228 199 C 11 Z 0.39168 0.36468 200 C 11 S 0.31387 0.21625 201 C 11 X 0.13122 0.25775 202 C 11 Y -0.01923 0.22964 203 C 11 Z 0.28737 0.31074 204 C 11 XX 0.00649 0.15501 205 C 11 YY 0.04017 0.21451 206 C 11 ZZ -0.02053 0.09820 207 C 11 XY 0.07557 0.14215 208 C 11 XZ 0.00860 0.01638 209 C 11 YZ 0.03105 0.05776 210 C 12 S 1.10460 1.04573 211 C 12 S 0.87832 0.90922 212 C 12 X 0.24470 0.23376 213 C 12 Y 0.19074 0.18552 214 C 12 Z 0.18227 0.18090 215 C 12 S 0.79146 0.42111 216 C 12 X 0.54127 0.51014 217 C 12 Y 0.48487 0.45021 218 C 12 Z 0.44808 0.41859 219 C 12 S 0.48085 0.23272 220 C 12 X 0.32132 0.27256 221 C 12 Y 0.05759 0.27433 222 C 12 Z 0.37546 0.37435 223 C 12 XX 0.02807 0.18993 224 C 12 YY 0.03683 0.18745 225 C 12 ZZ -0.01643 0.10229 226 C 12 XY 0.02752 0.05364 227 C 12 XZ 0.01426 0.02796 228 C 12 YZ 0.01261 0.02332 229 C 13 S 1.10461 1.04573 230 C 13 S 0.87832 0.90923 231 C 13 X 0.24454 0.23362 232 C 13 Y 0.19062 0.18543 233 C 13 Z 0.18215 0.18078 234 C 13 S 0.79164 0.42131 235 C 13 X 0.54118 0.51004 236 C 13 Y 0.48477 0.45012 237 C 13 Z 0.44779 0.41837 238 C 13 S 0.48079 0.23287 239 C 13 X 0.32118 0.27263 240 C 13 Y 0.05872 0.27438 241 C 13 Z 0.37552 0.37442 242 C 13 XX 0.02808 0.18997 243 C 13 YY 0.03682 0.18739 244 C 13 ZZ -0.01640 0.10238 245 C 13 XY 0.02749 0.05358 246 C 13 XZ 0.01423 0.02791 247 C 13 YZ 0.01259 0.02328 248 C 14 S 1.10431 1.04525 249 C 14 S 0.87825 0.90917 250 C 14 X 0.23705 0.22495 251 C 14 Y 0.23247 0.21934 252 C 14 Z 0.18802 0.18541 253 C 14 S 0.76532 0.39944 254 C 14 X 0.52595 0.49842 255 C 14 Y 0.51307 0.48253 256 C 14 Z 0.45178 0.43003 257 C 14 S 0.38752 0.23078 258 C 14 X 0.16203 0.25554 259 C 14 Y 0.15089 0.29158 260 C 14 Z 0.40461 0.40359 261 C 14 XX 0.01839 0.17868 262 C 14 YY 0.01535 0.17031 263 C 14 ZZ -0.01795 0.09830 264 C 14 XY 0.02131 0.04280 265 C 14 XZ 0.00892 0.01793 266 C 14 YZ 0.00464 0.00760 267 C 15 S 1.10431 1.04524 268 C 15 S 0.87825 0.90917 269 C 15 X 0.23719 0.22509 270 C 15 Y 0.23257 0.21941 271 C 15 Z 0.18805 0.18544 272 C 15 S 0.76529 0.39935 273 C 15 X 0.52611 0.49856 274 C 15 Y 0.51311 0.48260 275 C 15 Z 0.45189 0.43008 276 C 15 S 0.38726 0.23069 277 C 15 X 0.16194 0.25544 278 C 15 Y 0.15027 0.29147 279 C 15 Z 0.40430 0.40338 280 C 15 XX 0.01833 0.17857 281 C 15 YY 0.01539 0.17042 282 C 15 ZZ -0.01796 0.09827 283 C 15 XY 0.02132 0.04284 284 C 15 XZ 0.00893 0.01795 285 C 15 YZ 0.00465 0.00763 286 C 16 S 1.10434 1.04535 287 C 16 S 0.87820 0.90920 288 C 16 X 0.23422 0.22176 289 C 16 Y 0.23521 0.22248 290 C 16 Z 0.18618 0.18361 291 C 16 S 0.76902 0.40221 292 C 16 X 0.51864 0.48712 293 C 16 Y 0.51972 0.49443 294 C 16 Z 0.44790 0.42749 295 C 16 S 0.37717 0.23086 296 C 16 X 0.17318 0.29614 297 C 16 Y 0.10449 0.25490 298 C 16 Z 0.38971 0.39877 299 C 16 XX 0.01530 0.17196 300 C 16 YY 0.01935 0.18064 301 C 16 ZZ -0.01778 0.09982 302 C 16 XY 0.01940 0.03835 303 C 16 XZ 0.00420 0.00685 304 C 16 YZ 0.00931 0.01915 305 C 17 S 1.10434 1.04535 306 C 17 S 0.87820 0.90919 307 C 17 X 0.23427 0.22178 308 C 17 Y 0.23508 0.22238 309 C 17 Z 0.18616 0.18360 310 C 17 S 0.76908 0.40223 311 C 17 X 0.51862 0.48719 312 C 17 Y 0.51966 0.49434 313 C 17 Z 0.44786 0.42745 314 C 17 S 0.37706 0.23092 315 C 17 X 0.17265 0.29609 316 C 17 Y 0.10460 0.25493 317 C 17 Z 0.38980 0.39890 318 C 17 XX 0.01533 0.17208 319 C 17 YY 0.01927 0.18046 320 C 17 ZZ -0.01777 0.09984 321 C 17 XY 0.01940 0.03836 322 C 17 XZ 0.00421 0.00686 323 C 17 YZ 0.00928 0.01909 324 C 18 S 1.10445 1.04566 325 C 18 S 0.87817 0.90933 326 C 18 X 0.24001 0.22794 327 C 18 Y 0.23812 0.22604 328 C 18 Z 0.16653 0.16340 329 C 18 S 0.77785 0.40597 330 C 18 X 0.52837 0.49504 331 C 18 Y 0.52679 0.49146 332 C 18 Z 0.40616 0.38122 333 C 18 S 0.42971 0.23099 334 C 18 X 0.18109 0.27160 335 C 18 Y 0.18430 0.27920 336 C 18 Z 0.36573 0.37292 337 C 18 XX 0.01713 0.17471 338 C 18 YY 0.01561 0.17165 339 C 18 ZZ -0.01814 0.09993 340 C 18 XY 0.02285 0.04768 341 C 18 XZ 0.00927 0.01831 342 C 18 YZ 0.00747 0.01450 343 C 19 S 1.10445 1.04566 344 C 19 S 0.87817 0.90933 345 C 19 X 0.24008 0.22801 346 C 19 Y 0.23810 0.22603 347 C 19 Z 0.16651 0.16337 348 C 19 S 0.77790 0.40600 349 C 19 X 0.52842 0.49508 350 C 19 Y 0.52678 0.49141 351 C 19 Z 0.40611 0.38116 352 C 19 S 0.42971 0.23095 353 C 19 X 0.18144 0.27155 354 C 19 Y 0.18497 0.27927 355 C 19 Z 0.36557 0.37276 356 C 19 XX 0.01716 0.17474 357 C 19 YY 0.01561 0.17162 358 C 19 ZZ -0.01814 0.09995 359 C 19 XY 0.02289 0.04774 360 C 19 XZ 0.00929 0.01837 361 C 19 YZ 0.00747 0.01451 362 H 20 S 0.26620 0.25903 363 H 20 S 0.36813 0.35671 364 H 20 S 0.07056 0.15261 365 H 20 X 0.01459 0.03745 366 H 20 Y 0.01673 0.04068 367 H 20 Z 0.01325 0.03944 368 H 21 S 0.26586 0.25872 369 H 21 S 0.36824 0.35676 370 H 21 S 0.07071 0.15276 371 H 21 X 0.01460 0.03746 372 H 21 Y 0.01672 0.04061 373 H 21 Z 0.01322 0.03932 374 CL22 S 0.77205 0.89610 375 CL22 S 1.19296 1.08989 376 CL22 S 0.93480 0.93844 377 CL22 S 1.02413 0.97885 378 CL22 S 1.09224 0.52913 379 CL22 S 0.94103 0.54402 380 CL22 X 2.13769 1.79512 381 CL22 Y 2.11975 1.77774 382 CL22 Z 2.13831 1.79603 383 CL22 X -0.15811 0.09990 384 CL22 Y -0.14774 0.07898 385 CL22 Z -0.15827 0.10060 386 CL22 X 0.45616 0.56909 387 CL22 Y 0.35797 0.47847 388 CL22 Z 0.45756 0.57181 389 CL22 X 0.95941 0.87926 390 CL22 Y 0.74321 0.65811 391 CL22 Z 0.97408 0.89148 392 CL22 X 0.44908 0.50201 393 CL22 Y 0.23165 0.33694 394 CL22 Z 0.49150 0.53763 395 CL22 XX -0.01254 0.26852 396 CL22 YY 0.01611 0.27396 397 CL22 ZZ -0.01432 0.26992 398 CL22 XY 0.00825 0.00813 399 CL22 XZ 0.00080 0.00082 400 CL22 YZ 0.00591 0.00613 401 CL23 S 0.77205 0.89610 402 CL23 S 1.19296 1.08989 403 CL23 S 0.93480 0.93844 404 CL23 S 1.02412 0.97885 405 CL23 S 1.09226 0.52914 406 CL23 S 0.94101 0.54403 407 CL23 X 2.13769 1.79512 408 CL23 Y 2.11976 1.77774 409 CL23 Z 2.13831 1.79603 410 CL23 X -0.15811 0.09990 411 CL23 Y -0.14775 0.07899 412 CL23 Z -0.15827 0.10059 413 CL23 X 0.45614 0.56907 414 CL23 Y 0.35801 0.47851 415 CL23 Z 0.45751 0.57177 416 CL23 X 0.95938 0.87922 417 CL23 Y 0.74323 0.65819 418 CL23 Z 0.97402 0.89139 419 CL23 X 0.44898 0.50196 420 CL23 Y 0.23161 0.33698 421 CL23 Z 0.49136 0.53756 422 CL23 XX -0.01254 0.26853 423 CL23 YY 0.01610 0.27395 424 CL23 ZZ -0.01431 0.26993 425 CL23 XY 0.00826 0.00813 426 CL23 XZ 0.00080 0.00082 427 CL23 YZ 0.00591 0.00613 428 H 24 S 0.27612 0.26902 429 H 24 S 0.49493 0.41794 430 H 24 S 0.10682 0.18422 431 H 24 X 0.00551 0.01391 432 H 24 Y 0.01517 0.02931 433 H 24 Z 0.00660 0.01709 434 H 25 S 0.27613 0.26902 435 H 25 S 0.49490 0.41787 436 H 25 S 0.10671 0.18413 437 H 25 X 0.00552 0.01391 438 H 25 Y 0.01518 0.02933 439 H 25 Z 0.00660 0.01709 440 H 26 S 0.27670 0.27024 441 H 26 S 0.48888 0.41698 442 H 26 S 0.10446 0.18415 443 H 26 X 0.01601 0.03120 444 H 26 Y 0.00478 0.01234 445 H 26 Z 0.00650 0.01687 446 H 27 S 0.27691 0.27039 447 H 27 S 0.48881 0.41685 448 H 27 S 0.10412 0.18396 449 H 27 X 0.01603 0.03124 450 H 27 Y 0.00479 0.01237 451 H 27 Z 0.00651 0.01693 452 H 28 S 0.27665 0.26934 453 H 28 S 0.49240 0.41972 454 H 28 S 0.10249 0.17982 455 H 28 X 0.00947 0.02011 456 H 28 Y 0.01099 0.02273 457 H 28 Z 0.00564 0.01413 458 H 29 S 0.27645 0.26921 459 H 29 S 0.49237 0.41985 460 H 29 S 0.10272 0.17998 461 H 29 X 0.00945 0.02006 462 H 29 Y 0.01098 0.02270 463 H 29 Z 0.00562 0.01408 464 O 30 S 1.08472 1.03209 465 O 30 S 0.90247 0.93040 466 O 30 X 0.38562 0.38843 467 O 30 Y 0.30430 0.29736 468 O 30 Z 0.27972 0.28015 469 O 30 S 1.02775 0.58221 470 O 30 X 0.76822 0.76245 471 O 30 Y 0.63515 0.62543 472 O 30 Z 0.58301 0.56622 473 O 30 S 0.88970 0.46081 474 O 30 X 0.61348 0.59705 475 O 30 Y 0.40233 0.46666 476 O 30 Z 0.50222 0.50595 477 O 30 XX -0.01266 0.19824 478 O 30 YY 0.00667 0.21038 479 O 30 ZZ -0.00923 0.20120 480 O 30 XY 0.00346 0.00465 481 O 30 XZ 0.00003 0.00004 482 O 30 YZ 0.00458 0.00483 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.8713383 2 -0.0084033 6.5721094 3 0.0024022 0.0025633 6.5732928 4 0.0027645 0.3901190 -0.0579279 5.5310265 5 -0.1309658 -0.0578583 0.3899644 0.3297511 5.5303613 6 -0.0000892 -0.0576712 -0.0004208 -0.1065835 0.0273476 7 -0.1191109 -0.0004212 -0.0575805 0.0273932 -0.1061877 8 -0.0002306 0.3941677 0.0000170 -0.1776095 0.0001128 9 0.0090479 0.0000162 0.3936361 -0.0000053 -0.1779943 10 0.0006217 -0.0433817 -0.0095572 0.1802742 -0.0963977 11 0.7138818 -0.0095534 -0.0433574 -0.0967395 0.1797894 12 0.0000004 0.0098722 -0.0000056 0.0123480 -0.0008181 13 -0.0038599 -0.0000057 0.0098240 -0.0008141 0.0124560 14 -0.0000236 -0.0485222 0.0000009 0.0037534 -0.0007884 15 0.0000545 0.0000009 -0.0483575 -0.0007967 0.0036545 16 0.0000000 -0.0000190 0.0000001 0.0007109 0.0000034 17 0.0003343 0.0000001 0.0000024 0.0000032 0.0006879 18 0.0000001 0.0050025 -0.0000001 -0.0010306 0.0000243 19 -0.0000261 -0.0000001 0.0049795 0.0000248 -0.0010170 20 0.0330069 0.3711643 0.0000289 -0.0228222 -0.0192379 21 -0.0001286 0.0000285 0.3708993 -0.0192673 -0.0227781 22 0.0000000 -0.0000589 0.0000003 -0.0003771 -0.0000745 23 0.0011233 0.0000003 -0.0000595 -0.0000745 -0.0003807 24 -0.0000769 -0.0037837 0.0000000 -0.0002356 0.0000938 25 0.0000026 0.0000000 -0.0037718 0.0000941 -0.0002320 26 0.0000000 -0.0000017 0.0000000 0.0000610 -0.0000002 27 0.0000201 0.0000000 -0.0000013 -0.0000002 0.0000607 28 0.0000000 -0.0001891 0.0000000 0.0000107 -0.0000006 29 -0.0000003 0.0000000 -0.0001916 -0.0000006 0.0000109 30 0.0000001 0.0023961 -0.0084219 -0.1309919 0.0028675 6 7 8 9 10 6 5.7100422 7 0.0000853 5.7106897 8 0.2828452 -0.0000710 4.9153393 9 -0.0000697 0.2827892 0.0000446 4.9163094 10 0.2265401 -0.0007430 -0.0068919 0.0003987 4.7931054 11 -0.0007403 0.2249204 0.0003933 -0.0065934 0.0101111 12 0.2927982 0.0000006 -0.0002256 -0.0000009 -0.1091936 13 0.0000006 0.2928624 -0.0000009 0.0002484 0.0000013 14 -0.0336213 -0.0000018 0.4467828 0.0000001 0.0113044 15 -0.0000018 -0.0336690 0.0000001 0.4460532 0.0000333 16 -0.0003574 0.0000000 -0.0651498 0.0000000 0.0098308 17 0.0000000 -0.0003337 0.0000000 -0.0652292 -0.0000001 18 -0.0733356 0.0000000 -0.0055210 0.0000000 -0.0010975 19 0.0000000 -0.0735390 0.0000000 -0.0051236 0.0000004 20 0.0048030 0.0033322 -0.0286537 -0.0003960 0.0032577 21 0.0033265 0.0047840 -0.0003965 -0.0285756 -0.0010661 22 -0.1229015 0.0000000 0.0105605 0.0000000 -0.0113028 23 0.0000000 -0.1226203 0.0000000 0.0105493 -0.0000001 24 0.0117975 -0.0000016 -0.0486059 0.0000001 -0.0003829 25 -0.0000015 0.0117726 0.0000001 -0.0485946 -0.0000218 26 0.0133969 0.0000000 -0.0023922 0.0000000 0.0000541 27 0.0000000 0.0133710 0.0000000 -0.0024111 0.0000000 28 -0.0011215 0.0000000 0.0096518 0.0000000 -0.0000160 29 0.0000000 -0.0011037 0.0000000 0.0096897 0.0000000 30 -0.1189383 -0.0000890 0.0090385 -0.0002208 0.7137408 11 12 13 14 15 11 4.7957029 12 0.0000013 5.3601398 13 -0.1098442 0.0000000 5.3610913 14 0.0000331 -0.0615067 0.0000000 4.9221553 15 0.0114877 0.0000000 -0.0619472 0.0000000 4.9223488 16 -0.0000001 0.3823622 0.0000000 -0.0403180 0.0000000 17 0.0099047 0.0000000 0.3821071 0.0000000 -0.0399906 18 0.0000004 -0.0145557 0.0000000 0.4713840 0.0000000 19 -0.0011530 0.0000000 -0.0139895 0.0000000 0.4708628 20 -0.0010683 0.0000681 0.0000253 -0.0025817 -0.0000019 21 0.0032636 0.0000253 0.0000671 -0.0000019 -0.0025527 22 -0.0000001 0.3888104 0.0000000 -0.0015179 0.0000000 23 -0.0113343 0.0000000 0.3882738 0.0000000 -0.0015029 24 -0.0000218 -0.0014793 0.0000000 0.4196090 0.0000000 25 -0.0003788 0.0000000 -0.0014862 0.0000000 0.4197940 26 0.0000000 -0.0603000 0.0000000 0.0100838 0.0000000 27 0.0000576 0.0000000 -0.0602675 0.0000000 0.0100874 28 0.0000000 0.0098886 0.0000000 -0.0443305 0.0000000 29 -0.0000164 0.0000000 0.0098943 0.0000000 -0.0443144 30 0.0006203 -0.0038440 0.0000004 0.0000543 -0.0000239 16 17 18 19 20 16 4.9582835 17 0.0000000 4.9575083 18 0.4452502 0.0000000 4.9112555 19 0.0000000 0.4449633 0.0000000 4.9127940 20 -0.0000341 -0.0000012 0.0000738 0.0000006 0.4067820 21 -0.0000012 -0.0000338 0.0000006 0.0000723 -0.0001070 22 -0.1012842 0.0000000 0.0095863 0.0000000 0.0000180 23 0.0000000 -0.1011098 0.0000000 0.0095790 0.0000019 24 0.0082203 0.0000000 -0.0407216 0.0000000 0.0019358 25 0.0000000 0.0082116 0.0000000 -0.0407060 -0.0000005 26 0.4352103 0.0000000 -0.0460292 0.0000000 -0.0000007 27 0.0000000 0.4353688 0.0000000 -0.0460494 -0.0000001 28 -0.0452855 0.0000000 0.4211971 0.0000000 -0.0000100 29 0.0000000 -0.0452808 0.0000000 0.4208268 0.0000000 30 0.0003350 0.0000000 -0.0000260 0.0000001 -0.0001280 21 22 23 24 25 21 0.4068112 22 0.0000019 16.8428036 23 0.0000178 0.0000000 16.8425106 24 -0.0000005 0.0000221 0.0000000 0.5673721 25 0.0019249 0.0000000 0.0000221 0.0000000 0.5671150 26 -0.0000001 -0.0014677 0.0000000 -0.0001304 0.0000000 27 -0.0000006 0.0000000 -0.0014207 0.0000000 -0.0001286 28 0.0000000 -0.0002762 0.0000000 -0.0084605 0.0000000 29 -0.0000101 0.0000000 -0.0002788 0.0000000 -0.0084932 30 0.0330424 0.0011211 0.0000000 0.0000026 -0.0000766 26 27 28 29 30 26 0.5577183 27 0.0000000 0.5573732 28 -0.0088962 0.0000000 0.5654749 29 0.0000000 -0.0088981 0.0000000 0.5657574 30 0.0000201 0.0000000 -0.0000003 0.0000000 7.8710901 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.371683 -0.371683 8.114888 -0.114888 2 N 7.517571 -0.517571 6.918421 0.081579 3 N 7.517958 -0.517958 6.918942 0.081058 4 C 5.863058 0.136942 6.035737 -0.035737 5 C 5.862454 0.137546 6.035589 -0.035589 6 C 6.057129 -0.057129 6.095730 -0.095730 7 C 6.056528 -0.056528 6.095656 -0.095656 8 C 5.733205 0.266795 5.975510 0.024490 9 C 5.733568 0.266432 5.975170 0.024830 10 C 5.669222 0.330778 6.004252 -0.004252 11 C 5.669366 0.330634 6.004268 -0.004268 12 C 6.204385 -0.204385 6.093738 -0.093738 13 C 6.204637 -0.204637 6.093443 -0.093443 14 C 6.051947 -0.051947 6.091650 -0.091650 15 C 6.051218 -0.051218 6.091598 -0.091598 16 C 5.987757 0.012243 6.091104 -0.091104 17 C 5.987113 0.012887 6.091037 -0.091037 18 C 6.081458 -0.081458 6.027549 -0.027549 19 C 6.082500 -0.082500 6.027497 -0.027497 20 H 0.749455 0.250545 0.885907 0.114093 21 H 0.749345 0.250655 0.885621 0.114379 22 CL 17.013663 -0.013663 16.877097 0.122903 23 CL 17.013296 -0.013296 16.876990 0.123010 24 H 0.905153 0.094847 0.931479 0.068521 25 H 0.905045 0.094955 0.931336 0.068664 26 H 0.897326 0.102674 0.931775 0.068225 27 H 0.897161 0.102839 0.931738 0.068262 28 H 0.897637 0.102363 0.925840 0.074160 29 H 0.897591 0.102409 0.925874 0.074126 30 O 8.371569 -0.371569 8.114565 -0.114565 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 4 2.974 0.062 1 11 1.229 1.970 1 20 2.258 0.064 2 4 1.379 1.131 2 6 2.294 0.072 2 8 1.386 1.066 2 20 1.008 0.895 3 5 1.379 1.131 3 7 2.294 0.072 3 9 1.386 1.065 3 21 1.009 0.895 4 5 1.357 1.491 4 10 1.492 0.927 5 11 1.492 0.927 5 30 2.974 0.063 6 8 1.417 1.247 6 10 1.473 1.072 6 12 1.394 1.325 6 18 2.778 0.058 7 9 1.417 1.247 7 11 1.471 1.073 7 13 1.395 1.324 7 19 2.777 0.057 8 14 1.393 1.354 8 16 2.781 0.057 9 15 1.393 1.355 9 17 2.781 0.057 10 30 1.228 1.970 12 14 2.829 0.071 12 16 1.392 1.354 12 22 1.748 1.173 13 15 2.829 0.071 13 17 1.393 1.354 13 23 1.748 1.172 14 18 1.392 1.426 14 24 1.082 0.966 15 19 1.392 1.426 15 25 1.082 0.966 16 18 1.400 1.383 16 26 1.080 0.969 17 19 1.399 1.383 17 27 1.079 0.969 18 28 1.087 0.970 19 29 1.088 0.969 21 30 2.257 0.064 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.157 2.157 0.000 2 N 3.315 3.315 0.000 3 N 3.314 3.314 0.000 4 C 3.603 3.603 0.000 5 C 3.603 3.603 0.000 6 C 3.712 3.712 0.000 7 C 3.712 3.712 0.000 8 C 3.746 3.746 0.000 9 C 3.746 3.746 0.000 10 C 3.978 3.978 0.000 11 C 3.979 3.979 0.000 12 C 3.969 3.969 0.000 13 C 3.969 3.969 0.000 14 C 3.837 3.837 0.000 15 C 3.837 3.837 0.000 16 C 3.785 3.785 0.000 17 C 3.785 3.785 0.000 18 C 3.895 3.895 0.000 19 C 3.895 3.895 0.000 20 H 0.988 0.988 0.000 21 H 0.988 0.988 0.000 22 CL 1.187 1.187 0.000 23 CL 1.187 1.187 0.000 24 H 0.979 0.979 0.000 25 H 0.979 0.979 0.000 26 H 0.982 0.982 0.000 27 H 0.982 0.982 0.000 28 H 0.972 0.972 0.000 29 H 0.972 0.972 0.000 30 O 2.157 2.157 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000015 0.000095 -0.000010 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.015592 -0.004659 0.014515 0.021806 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 1.32 TOTAL CPU TIME= 1546.0 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1546.0 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 1547.1 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1547.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 147.61 TOTAL CPU TIME= 1694.7 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1694.7 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 1076462 WORDS. USING 2051982 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 42186644/ 5997583 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 8621133 ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 90.63 TOTAL CPU TIME= 1785.4 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1785.4 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -1794.5333203 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0005479 0.0066903 -0.0008019 2 N 7.0 -0.0021466 0.0031967 -0.0003673 3 N 7.0 0.0020795 -0.0027574 -0.0000643 4 C 6.0 -0.0016531 -0.0012945 0.0006525 5 C 6.0 0.0017033 0.0012342 -0.0015897 6 C 6.0 0.0014504 -0.0004234 -0.0008451 7 C 6.0 0.0000587 0.0005635 -0.0007409 8 C 6.0 0.0004331 -0.0019436 0.0004164 9 C 6.0 -0.0018059 0.0022805 0.0007389 10 C 6.0 0.0004970 0.0069704 -0.0000938 11 C 6.0 -0.0013612 -0.0077596 0.0029759 12 C 6.0 -0.0016418 0.0003670 0.0006565 13 C 6.0 0.0020654 0.0000458 -0.0017225 14 C 6.0 0.0002698 0.0022947 0.0003777 15 C 6.0 -0.0002407 -0.0023907 0.0008038 16 C 6.0 0.0024675 0.0006393 0.0000170 17 C 6.0 -0.0040772 -0.0013241 0.0026813 18 C 6.0 -0.0019348 -0.0018814 -0.0008018 19 C 6.0 0.0031284 0.0027427 -0.0024121 20 H 1.0 0.0013824 -0.0019279 -0.0000642 21 H 1.0 -0.0008589 0.0014277 0.0000414 22 CL 17.0 0.0000734 -0.0002871 -0.0001466 23 CL 17.0 -0.0001401 0.0003267 0.0002425 24 H 1.0 0.0002742 -0.0009704 -0.0001364 25 H 1.0 -0.0003595 0.0010040 0.0000972 26 H 1.0 -0.0012691 0.0000516 0.0002551 27 H 1.0 0.0017713 -0.0001620 -0.0006269 28 H 1.0 0.0010973 0.0010785 0.0002163 29 H 1.0 -0.0013888 -0.0014428 0.0004069 30 O 8.0 -0.0004220 -0.0063486 -0.0001659 MAXIMUM GRADIENT = 0.0077596 RMS GRADIENT = 0.0020273 NSERCH: 0 E= -1794.5333203272 GRAD. MAX= 0.0077596 R.M.S.= 0.0020273 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 437.602302 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00576496 TRIM/QA STEP HAS LENGTH = 1.000000 RADIUS OF STEP TAKEN= 1.00000 CURRENT TRUST RADIUS= 1.00000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6926918129 1.9967393064 0.0959841372 N 7.0 1.1530121001 1.4599876527 0.0216376628 N 7.0 -1.1519119520 -1.4601666184 0.0211588372 C 6.0 0.6561036757 0.1748741932 -0.0676209367 C 6.0 -0.6541736984 -0.1753051243 0.1510855701 C 6.0 2.9922614493 0.0946429787 0.0584650480 C 6.0 -2.9927100033 -0.0954674057 0.0865220068 C 6.0 2.5371240518 1.4374789186 -0.0514720492 C 6.0 -2.5361503845 -1.4376787748 -0.0459166507 C 6.0 1.8052469814 -0.7780924486 -0.0135833689 C 6.0 -1.8060030465 0.7787965979 -0.2442769265 C 6.0 4.3663959219 -0.1554260266 -0.0624675587 C 6.0 -4.3663092968 0.1565147386 0.1574538197 C 6.0 3.4235945480 2.5108776823 -0.0383532044 C 6.0 -3.4222711132 -2.5108495401 -0.0552254577 C 6.0 5.2649692444 0.9054005434 0.0112468894 C 6.0 -5.2626480771 -0.9045986980 -0.2569324106 C 6.0 4.7848896107 2.2205662222 0.0697273353 C 6.0 -4.7887233607 -2.2227916590 0.2144560867 H 1.0 0.5481970618 2.2710617219 0.0071899356 H 1.0 -0.5471634911 -2.2708373648 -0.0040306501 CL 17.0 4.9722995780 -1.7940790195 0.0111109354 CL 17.0 -4.9720609129 1.7952435724 -0.0212395639 H 1.0 3.0680685099 3.5342783468 0.0015594071 H 1.0 -3.0675171373 -3.5340909088 0.0167396776 H 1.0 6.3287324140 0.7077407262 0.0110779629 H 1.0 -6.3322280506 -0.7074501845 0.0214215129 H 1.0 5.5000848735 3.0366795755 -0.0232897439 H 1.0 -5.5005045590 -3.0385558060 -0.0510245990 O 8.0 1.6932568766 -1.9954931980 -0.0212437042 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8968363 * 3.4997486 2.9770454 * 2.4081804 * 2 N 2.8968363 * 0.0000000 3.7202118 1.3807251 * 2.4406679 * 3 N 3.4997486 3.7202118 0.0000000 2.4392951 * 1.3840135 * 4 C 2.9770454 * 1.3807251 * 2.4392951 * 0.0000000 1.3737849 * 5 C 2.4081804 * 2.4406679 * 1.3840135 * 1.3737849 * 0.0000000 6 C 5.0564973 2.2909301 * 4.4263978 2.3409331 * 3.6575866 7 C 2.4632226 * 4.4283927 2.2924253 * 3.6620603 2.3407893 * 8 C 4.2691753 1.3862242 * 4.6915468 2.2655395 * 3.5814080 9 C 3.5393200 4.6915833 1.3860450 * 3.5764905 2.2746941 * 10 C 4.4662369 2.3314488 * 3.0349994 1.4938527 * 2.5375615 * 11 C 1.2696462 * 3.0480326 2.3476046 * 2.5412397 * 1.5470399 * 12 C 6.4319100 3.5975645 5.6710725 3.7249689 5.0251487 13 C 3.2462956 5.6727768 3.6006368 5.0274872 3.7269419 14 C 5.1438090 2.5027012 * 6.0587123 3.6217088 4.8866818 15 C 4.8303899 6.0586032 2.5028583 * 4.8832783 3.6276294 16 C 7.0432413 4.1492007 6.8390329 4.6670687 6.0186155 17 C 4.6137729 6.8432131 4.1574201 6.0193623 4.6836294 18 C 6.4815005 3.7109738 6.9853966 4.6098366 5.9439236 19 C 5.2348723 6.9931583 3.7209351 5.9560482 4.6141866 20 H 2.2593628 * 1.0118553 * 4.1003208 2.1002959 * 2.7296725 * 21 H 4.4197793 4.1000380 1.0117027 * 2.7264263 * 2.1039885 * 22 CL 7.6680908 5.0175709 6.1333160 4.7447363 5.8563831 23 CL 3.2876441 6.1343911 5.0192660 5.8569604 4.7494113 24 H 5.0037767 2.8232120 * 6.5385855 4.1361766 5.2572288 25 H 5.6996936 6.5386323 2.8232472 * 5.2563191 4.1380814 26 H 8.1247753 5.2301116 7.7884507 5.6981451 7.0399112 27 H 5.3706142 7.7927278 5.2347165 7.0443740 5.7044099 28 H 7.2685445 4.6243938 8.0294871 5.6263709 6.9442171 29 H 6.3146850 8.0319025 4.6267462 6.9447990 5.6325816 30 O 5.2360588 3.4977208 2.8954029 * 2.4058953 * 2.9754348 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0564973 2.4632226 * 4.2691753 3.5393200 4.4662369 2 N 2.2909301 * 4.4283927 1.3862242 * 4.6915833 2.3314488 * 3 N 4.4263978 2.2924253 * 4.6915468 1.3860450 * 3.0349994 4 C 2.3409331 * 3.6620603 2.2655395 * 3.5764905 1.4938527 * 5 C 3.6575866 2.3407893 * 3.5814080 2.2746941 * 2.5375615 * 6 C 0.0000000 5.9880558 1.4221268 * 5.7377908 1.4750801 * 7 C 5.9880558 0.0000000 5.7400376 1.4239094 * 4.8473074 8 C 1.4221268 * 5.7400376 0.0000000 5.8313529 2.3336315 * 9 C 5.7377908 1.4239094 * 5.8313529 0.0000000 4.3913359 10 C 1.4750801 * 4.8473074 2.3336315 * 4.3913359 0.0000000 11 C 4.8562394 1.5106419 * 4.3970205 2.3420557 * 3.9393210 12 C 1.4019289 * 7.3608582 2.4256345 * 7.0206546 2.6362069 * 13 C 7.3594966 1.3983209 * 7.0243798 2.4356301 * 6.2442655 14 C 2.4563412 * 6.9265859 1.3921878 * 7.1491059 3.6656496 15 C 6.9244310 2.4573738 * 7.1486854 1.3917586 * 5.5073702 16 C 2.4134536 * 8.3184536 2.7799605 * 8.1455973 3.8476543 17 C 8.3211472 2.4341884 * 8.1464094 2.7861249 * 7.0732145 18 C 2.7808618 * 8.1151309 2.3833516 * 8.1849714 4.2281396 19 C 8.1202562 2.7870306 * 8.1936768 2.3996419 * 6.7542285 20 H 3.2730534 4.2596686 2.1573438 * 4.8239792 3.2981733 21 H 4.2575735 3.2743140 4.8235557 2.1568441 * 2.7860750 * 22 CL 2.7367982 * 8.1444672 4.0468461 7.5171201 3.3261180 23 CL 8.1442511 2.7393851 * 7.5177635 4.0479694 7.2494151 24 H 3.4409412 7.0650767 2.1636271 * 7.4919878 4.4934941 25 H 7.0633113 3.4401449 7.4922068 2.1636128 * 5.5982388 26 H 3.3926646 9.3562879 3.8616997 9.1209769 4.7613264 27 H 9.3589973 3.3957535 9.1253187 3.8662610 8.1378569 28 H 3.8667094 9.0526222 3.3671017 9.1979058 5.3107821 29 H 9.0529552 3.8690725 9.1999109 3.3690101 7.6475553 30 O 2.4622014 * 5.0576672 3.5352968 4.2661050 1.2225649 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2696462 * 6.4319100 3.2462956 5.1438090 4.8303899 2 N 3.0480326 3.5975645 5.6727768 2.5027012 * 6.0586032 3 N 2.3476046 * 5.6710725 3.6006368 6.0587123 2.5028583 * 4 C 2.5412397 * 3.7249689 5.0274872 3.6217088 4.8832783 5 C 1.5470399 * 5.0251487 3.7269419 4.8866818 3.6276294 6 C 4.8562394 1.4019289 * 7.3594966 2.4563412 * 6.9244310 7 C 1.5106419 * 7.3608582 1.3983209 * 6.9265859 2.4573738 * 8 C 4.3970205 2.4256345 * 7.0243798 1.3921878 * 7.1486854 9 C 2.3420557 * 7.0206546 2.4356301 * 7.1491059 1.3917586 * 10 C 3.9393210 2.6362069 * 6.2442655 3.6656496 5.5073702 11 C 0.0000000 6.2453451 2.6652937 * 5.5128215 3.6701273 12 C 6.2453451 0.0000000 8.7410419 2.8281852 * 8.1370392 13 C 2.6652937 * 8.7410419 0.0000000 8.1402682 2.8374765 * 14 C 5.5128215 2.8281852 * 8.1402682 0.0000000 8.4902241 15 C 3.6701273 8.1370392 2.8374765 * 8.4902241 0.0000000 16 C 7.0767203 1.3922000 * 9.6614560 2.4434970 * 9.3350591 17 C 3.8447854 9.6601017 1.4495175 * 9.3361698 2.4510640 * 18 C 6.7540480 2.4161853 * 9.3814949 1.3960968 * 9.4741435 19 C 4.2563586 9.3897229 2.4171847 * 9.4822837 1.4222859 * 20 H 2.7986334 * 4.5245262 5.3522202 2.8857402 * 6.2157211 21 H 3.3079696 5.3499015 4.5281332 6.2155367 2.8855624 * 22 CL 7.2546742 1.7486328 * 9.5412708 4.5753236 8.4253770 23 CL 3.3326915 9.5401042 1.7562171 * 8.4261175 4.5766190 24 H 5.6044347 3.9119908 8.1672250 1.0841313 * 8.8696846 25 H 4.5011716 8.1660709 3.9150008 8.8701303 1.0853812 * 26 H 8.1390525 2.1450479 * 10.7102378 3.4195866 10.2686800 27 H 4.7713979 10.7131845 2.1516916 * 10.2731340 3.4243209 28 H 7.6502151 3.3876723 10.2797739 2.1420800 * 10.5064045 29 H 5.3159070 10.2795084 3.3968129 10.5088495 2.1441888 * 30 O 4.4711573 3.2454921 6.4328387 4.8271876 5.1415342 16 C 17 C 18 C 19 C 20 H 1 O 7.0432413 4.6137729 6.4815005 5.2348723 2.2593628 * 2 N 4.1492007 6.8432131 3.7109738 6.9931583 1.0118553 * 3 N 6.8390329 4.1574201 6.9853966 3.7209351 4.1003208 4 C 4.6670687 6.0193623 4.6098366 5.9560482 2.1002959 * 5 C 6.0186155 4.6836294 5.9439236 4.6141866 2.7296725 * 6 C 2.4134536 * 8.3211472 2.7808618 * 8.1202562 3.2730534 7 C 8.3184536 2.4341884 * 8.1151309 2.7870306 * 4.2596686 8 C 2.7799605 * 8.1464094 2.3833516 * 8.1936768 2.1573438 * 9 C 8.1455973 2.7861249 * 8.1849714 2.3996419 * 4.8239792 10 C 3.8476543 7.0732145 4.2281396 6.7542285 3.2981733 11 C 7.0767203 3.8447854 6.7540480 4.2563586 2.7986334 * 12 C 1.3922000 * 9.6601017 2.4161853 * 9.3897229 4.5245262 13 C 9.6614560 1.4495175 * 9.3814949 2.4171847 * 5.3522202 14 C 2.4434970 * 9.3361698 1.3960968 * 9.4822837 2.8857402 * 15 C 9.3350591 2.4510640 * 9.4741435 1.4222859 * 6.2157211 16 C 0.0000000 10.6854454 1.4012698 * 10.5310786 4.9104976 17 C 10.6854454 0.0000000 10.5274107 1.4779866 * 6.6272544 18 C 1.4012698 * 10.5274107 0.0000000 10.5554934 4.2374550 19 C 10.5310786 1.4779866 * 10.5554934 0.0000000 6.9799998 20 H 4.9104976 6.6272544 4.2374550 6.9799998 0.0000000 21 H 6.6234136 4.9159294 6.9720110 4.2474551 4.6721288 22 CL 2.7152984 * 10.2770217 4.0194446 9.7725489 6.0081667 23 CL 10.2756831 2.7256449 * 9.7666400 4.0291156 5.5407995 24 H 3.4259984 9.4430549 2.1628595 * 9.7426053 2.8187763 * 25 H 9.4413687 3.4362371 9.7354598 2.1728204 * 6.8390992 26 H 1.0819711 * 11.7060484 2.1622977 * 11.4990089 5.9882031 27 H 11.7088162 1.1226530 * 11.4963437 2.1716189 * 7.4974653 28 H 2.1444865 * 11.4640605 1.0891269 * 11.5576008 5.0108176 29 H 11.4653432 2.1570226 * 11.5525875 1.1147123 * 8.0487402 30 O 4.6014530 7.0448714 5.2289220 6.4902455 4.4176307 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4197793 7.6680908 3.2876441 5.0037767 5.6996936 2 N 4.1000380 5.0175709 6.1343911 2.8232120 * 6.5386323 3 N 1.0117027 * 6.1333160 5.0192660 6.5385855 2.8232472 * 4 C 2.7264263 * 4.7447363 5.8569604 4.1361766 5.2563191 5 C 2.1039885 * 5.8563831 4.7494113 5.2572288 4.1380814 6 C 4.2575735 2.7367982 * 8.1442511 3.4409412 7.0633113 7 C 3.2743140 8.1444672 2.7393851 * 7.0650767 3.4401449 8 C 4.8235557 4.0468461 7.5177635 2.1636271 * 7.4922068 9 C 2.1568441 * 7.5171201 4.0479694 7.4919878 2.1636128 * 10 C 2.7860750 * 3.3261180 7.2494151 4.4934941 5.5982388 11 C 3.3079696 7.2546742 3.3326915 5.6044347 4.5011716 12 C 5.3499015 1.7486328 * 9.5401042 3.9119908 8.1660709 13 C 4.5281332 9.5412708 1.7562171 * 8.1672250 3.9150008 14 C 6.2155367 4.5753236 8.4261175 1.0841313 * 8.8701303 15 C 2.8855624 * 8.4253770 4.5766190 8.8696846 1.0853812 * 16 C 6.6234136 2.7152984 * 10.2756831 3.4259984 9.4413687 17 C 4.9159294 10.2770217 2.7256449 * 9.4430549 3.4362371 18 C 6.9720110 4.0194446 9.7666400 2.1628595 * 9.7354598 19 C 4.2474551 9.7725489 4.0291156 9.7426053 2.1728204 * 20 H 4.6721288 6.0081667 5.5407995 2.8187763 * 6.8390992 21 H 0.0000000 5.5400361 6.0094116 6.8388085 2.8192948 * 22 CL 5.5400361 0.0000000 10.5723502 5.6584079 8.2259544 23 CL 6.0094116 10.5723502 0.0000000 8.2260831 5.6595526 24 H 6.8388085 5.6584079 8.2260831 0.0000000 9.3598871 25 H 2.8192948 * 8.2259544 5.6595526 9.3598871 0.0000000 26 H 7.4933371 2.8458763 * 11.3530453 4.3152444 10.3093488 27 H 5.9926454 11.3566374 2.8487455 * 10.3130127 4.3183628 28 H 8.0460748 4.8596265 10.5454732 2.4825240 * 10.7972418 29 H 5.0127026 10.5466682 4.8626902 10.7993221 2.4838629 * 30 O 2.2573423 * 3.2853821 7.6678645 5.6981576 5.0033684 26 H 27 H 28 H 29 H 30 O 1 O 8.1247753 5.3706142 7.2685445 6.3146850 5.2360588 2 N 5.2301116 7.7927278 4.6243938 8.0319025 3.4977208 3 N 7.7884507 5.2347165 8.0294871 4.6267462 2.8954029 * 4 C 5.6981451 7.0443740 5.6263709 6.9447990 2.4058953 * 5 C 7.0399112 5.7044099 6.9442171 5.6325816 2.9754348 * 6 C 3.3926646 9.3589973 3.8667094 9.0529552 2.4622014 * 7 C 9.3562879 3.3957535 9.0526222 3.8690725 5.0576672 8 C 3.8616997 9.1253187 3.3671017 9.1999109 3.5352968 9 C 9.1209769 3.8662610 9.1979058 3.3690101 4.2661050 10 C 4.7613264 8.1378569 5.3107821 7.6475553 1.2225649 * 11 C 8.1390525 4.7713979 7.6502151 5.3159070 4.4711573 12 C 2.1450479 * 10.7131845 3.3876723 10.2795084 3.2454921 13 C 10.7102378 2.1516916 * 10.2797739 3.3968129 6.4328387 14 C 3.4195866 10.2731340 2.1420800 * 10.5088495 4.8271876 15 C 10.2686800 3.4243209 10.5064045 2.1441888 * 5.1415342 16 C 1.0819711 * 11.7088162 2.1444865 * 11.4653432 4.6014530 17 C 11.7060484 1.1226530 * 11.4640605 2.1570226 * 7.0448714 18 C 2.1622977 * 11.4963437 1.0891269 * 11.5525875 5.2289220 19 C 11.4990089 2.1716189 * 11.5576008 1.1147123 * 6.4902455 20 H 5.9882031 7.4974653 5.0108176 8.0487402 4.4176307 21 H 7.4933371 5.9926454 8.0460748 5.0127026 2.2573423 * 22 CL 2.8458763 * 11.3566374 4.8596265 10.5466682 3.2853821 23 CL 11.3530453 2.8487455 * 10.5454732 4.8626902 7.6678645 24 H 4.3152444 10.3130127 2.4825240 * 10.7993221 5.6981576 25 H 10.3093488 4.3183628 10.7972418 2.4838629 * 5.0033684 26 H 0.0000000 12.7398113 2.4722043 * 12.4084424 5.3662046 27 H 12.7398113 0.0000000 12.4106461 2.4760989 * 8.1283014 28 H 2.4722043 * 12.4106461 0.0000000 12.5667109 6.3098896 29 H 12.4084424 2.4760989 * 12.5667109 0.0000000 7.2690488 30 O 5.3662046 8.1283014 6.3098896 7.2690488 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 1785.5 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1785.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 1786.6 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1786.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.2008971112 -1794.2008971112 0.157487793 0.045195694 1645237754 57236972 2 1 0 -1794.4058011252 -0.2049040139 0.024670170 0.008330802 1644992747 57274633 3 2 0 -1794.4039096371 0.0018914881 0.020289329 0.014766902 1644968857 57277814 4 3 0 -1794.4089800013 -0.0050703642 0.008430305 0.006326510 1644991575 57274795 5 4 0 -1794.4094488744 -0.0004688731 0.003482517 0.002668296 1644988467 57275070 6 5 0 -1794.4096266415 -0.0001777671 0.000967396 0.000554042 1644989986 57274739 7 6 0 -1794.4096324354 -0.0000057939 0.000454506 0.000369070 1644988791 57274926 8 7 0 -1794.4096364514 -0.0000040160 0.000119094 0.000078605 1644988928 57274884 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 9 8 0 -1794.4130115683 -0.0033751169 0.013660510 0.003487710 1644989407 57274853 10 9 0 -1794.4131069847 -0.0000954164 0.001369236 0.000276716 1644981619 57275717 11 10 0 -1794.4131005313 0.0000064535 0.000702356 0.000605000 1644983568 57275534 12 11 0 -1794.4131103874 -0.0000098562 0.000230947 0.000207768 1644982269 57275621 13 12 0 -1794.4131110972 -0.0000007097 0.000087453 0.000055249 1644982147 57275614 14 13 0 -1794.4131111610 -0.0000000638 0.000028757 0.000014822 1644982244 57275609 15 14 0 -1794.4131111720 -0.0000000110 0.000011334 0.000009625 1644982258 57275606 16 15 0 -1794.4131111737 -0.0000000017 0.000004615 0.000004255 1644982251 57275611 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1118.5 SECONDS ( 69.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 56.5, LAST ITERATION= 83.0 TIME TO SOLVE SCF EQUATIONS= 17.2 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.4131111737 AFTER 16 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.6093778722 TOTAL ELECTRON NUMBER = 167.9992718025 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1139.44 TOTAL CPU TIME= 2926.0 ( 48.8 MIN) TOTAL WALL CLOCK TIME= 2926.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.25 TOTAL CPU TIME= 2927.3 ( 48.8 MIN) TOTAL WALL CLOCK TIME= 2927.3 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 147.54 TOTAL CPU TIME= 3074.8 ( 51.2 MIN) TOTAL WALL CLOCK TIME= 3074.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 85.26 TOTAL CPU TIME= 3160.1 ( 52.7 MIN) TOTAL WALL CLOCK TIME= 3160.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 1 ENERGY= -1794.4131112 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0034947 0.0298389 0.0472044 2 N 7.0 0.0012464 0.0034505 0.0150517 3 N 7.0 0.0002199 -0.0005832 -0.0032452 4 C 6.0 0.0016353 -0.0005444 -0.0313423 5 C 6.0 0.0063095 -0.0032951 0.0793750 6 C 6.0 -0.0038678 -0.0007408 0.0278250 7 C 6.0 -0.0056844 -0.0069574 0.0425017 8 C 6.0 -0.0016419 0.0021886 -0.0203724 9 C 6.0 -0.0024827 -0.0017275 -0.0185671 10 C 6.0 -0.0019575 -0.0010996 -0.0027857 11 C 6.0 -0.0042092 -0.0260053 -0.1389599 12 C 6.0 0.0030968 -0.0002938 -0.0228926 13 C 6.0 0.0138317 0.0123122 0.0651944 14 C 6.0 -0.0002221 -0.0005086 -0.0090475 15 C 6.0 0.0116586 0.0048555 -0.0377529 16 C 6.0 -0.0005522 -0.0009352 0.0020881 17 C 6.0 0.0015569 0.0020280 -0.1144829 18 C 6.0 -0.0003936 -0.0003932 0.0217123 19 C 6.0 0.0017901 -0.0074185 0.1030174 20 H 1.0 0.0009863 0.0002112 0.0005025 21 H 1.0 0.0003953 0.0002421 0.0009141 22 CL 17.0 -0.0000869 -0.0003768 0.0038127 23 CL 17.0 -0.0024675 -0.0011089 -0.0073120 24 H 1.0 0.0000211 0.0003378 0.0033029 25 H 1.0 -0.0016951 -0.0004430 0.0029557 26 H 1.0 -0.0000415 0.0000328 0.0002867 27 H 1.0 -0.0142421 0.0017338 0.0207237 28 H 1.0 0.0014459 0.0018226 -0.0082458 29 H 1.0 -0.0081322 -0.0064665 -0.0214553 30 O 8.0 -0.0000118 -0.0001564 -0.0000068 MAXIMUM GRADIENT = 0.1389599 RMS GRADIENT = 0.0272072 NSERCH: 1 E= -1794.4131111737 GRAD. MAX= 0.1389599 R.M.S.= 0.0272072 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.1202091535 PREDICTED ENERGY CHANGE WAS -0.0059345708 RATIO=-20.256 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 136.045731 TRIM/QA LAMBDA FOR NON-TS MODES = -0.24494565 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6945180367 1.9827081306 0.0469209730 N 7.0 1.1547140450 1.4546203606 0.0059942969 N 7.0 -1.1541907202 -1.4556782944 0.0246856121 C 6.0 0.6568163175 0.1741765164 -0.0351082558 C 6.0 -0.6590752701 -0.1735369357 0.0683082917 C 6.0 2.9909044806 0.0954012606 0.0295129561 C 6.0 -2.9909794989 -0.0935159594 0.0423151867 C 6.0 2.5367687326 1.4390974516 -0.0303268434 C 6.0 -2.5346396556 -1.4396491699 -0.0267822858 C 6.0 1.8056073614 -0.7833337695 -0.0108884546 C 6.0 -1.8045096425 0.7883364012 -0.0991493774 C 6.0 4.3661424233 -0.1564461173 -0.0388867931 C 6.0 -4.3701444163 0.1539939467 0.0901812682 C 6.0 3.4242975891 2.5081064400 -0.0290240733 C 6.0 -3.4273021014 -2.5081108645 -0.0156963412 C 6.0 5.2613733800 0.9049360754 0.0090815405 C 6.0 -5.2579320310 -0.9049783833 -0.1378622424 C 6.0 4.7878650850 2.2230484928 0.0474943331 C 6.0 -4.7927659450 -2.2236007264 0.1071580109 H 1.0 0.5463099713 2.2724853962 0.0068231498 H 1.0 -0.5474678380 -2.2720371115 -0.0051631898 CL 17.0 4.9724582966 -1.7936855763 0.0070154271 CL 17.0 -4.9695523389 1.7949712597 -0.0135061555 H 1.0 3.0679850254 3.5348343137 -0.0016242015 H 1.0 -3.0661485575 -3.5337007022 0.0135850754 H 1.0 6.3297183503 0.7083204164 0.0109449892 H 1.0 -6.3267205108 -0.7085371108 -0.0004405755 H 1.0 5.4981820216 3.0351220810 -0.0148822916 H 1.0 -5.4950261120 -3.0351319055 -0.0289719018 O 8.0 1.6929995959 -1.9882159164 -0.0215481277 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8980468 * 3.4806536 2.9675392 * 2.3920685 * 2 N 2.8980468 * 0.0000000 3.7150005 1.3744555 * 2.4381573 * 3 N 3.4806536 3.7150005 0.0000000 2.4371599 * 1.3751104 * 4 C 2.9675392 * 1.3744555 * 2.4371599 * 0.0000000 1.3649800 * 5 C 2.3920685 * 2.4381573 * 1.3751104 * 1.3649800 * 0.0000000 6 C 5.0512785 2.2846499 * 4.4257977 2.3363110 * 3.6600799 7 C 2.4477622 * 4.4254740 2.2868297 * 3.6584242 2.3334216 * 8 C 4.2667631 1.3826190 * 4.6910484 2.2658925 * 3.5810246 9 C 3.5247363 4.6892645 1.3815010 * 3.5762961 2.2649115 * 10 C 4.4615252 2.3307479 * 3.0354106 1.4957050 * 2.5402332 * 11 C 1.2082874 * 3.0351267 2.3396264 * 2.5376011 * 1.5050788 * 12 C 6.4276706 3.5931632 5.6715186 3.7240335 5.0263899 13 C 3.2411485 5.6765110 3.5969004 5.0285623 3.7255589 14 C 5.1462690 2.5024126 * 6.0561563 3.6202512 4.8861661 15 C 4.8139295 6.0579354 2.5052506 * 4.8862118 3.6222054 16 C 7.0389949 4.1432853 6.8360958 4.6623929 6.0181662 17 C 4.5902938 6.8345030 4.1437163 6.0132671 4.6612226 18 C 6.4868370 3.7137569 6.9886750 4.6119696 5.9509003 19 C 5.2245385 6.9937159 3.7196419 5.9554615 4.6142897 20 H 2.2598427 * 1.0193426 * 4.0977099 2.1016351 * 2.7275922 * 21 H 4.4069597 4.0970140 1.0175683 * 2.7267486 * 2.1027499 * 22 CL 7.6623309 5.0126504 6.1359913 4.7433133 5.8602738 23 CL 3.2809673 6.1337474 5.0125009 5.8552085 4.7394019 24 H 5.0092802 2.8262969 * 6.5370235 4.1362878 5.2581257 25 H 5.6844743 6.5344537 2.8238065 * 5.2546353 4.1337268 26 H 8.1248833 5.2285426 7.7905054 5.6981794 7.0444446 27 H 5.3574568 7.7878851 5.2262717 7.0391883 5.6932551 28 H 7.2695481 4.6221354 8.0263888 5.6235434 6.9436468 29 H 6.2951044 8.0235991 4.6195676 6.9386500 5.6200187 30 O 5.2199810 3.4847714 2.8969340 * 2.3978742 * 2.9721020 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0512785 2.4477622 * 4.2667631 3.5247363 4.4615252 2 N 2.2846499 * 4.4254740 1.3826190 * 4.6892645 2.3307479 * 3 N 4.4257977 2.2868297 * 4.6910484 1.3815010 * 3.0354106 4 C 2.3363110 * 3.6584242 2.2658925 * 3.5762961 1.4957050 * 5 C 3.6600799 2.3334216 * 3.5810246 2.2649115 * 2.5402332 * 6 C 0.0000000 5.9848801 1.4196265 * 5.7350839 1.4760545 * 7 C 5.9848801 0.0000000 5.7367396 1.4230584 * 4.8462279 8 C 1.4196265 * 5.7367396 0.0000000 5.8314988 2.3396956 * 9 C 5.7350839 1.4230584 * 5.8314988 0.0000000 4.3896181 10 C 1.4760545 * 4.8462279 2.3396956 * 4.3896181 0.0000000 11 C 4.8469279 1.4850544 * 4.3903217 2.3456868 * 3.9383857 12 C 1.3997803 * 7.3578391 2.4274350 * 7.0190847 2.6363065 * 13 C 7.3615321 1.4020158 * 7.0264829 2.4336098 * 6.2472961 14 C 2.4520201 * 6.9230996 1.3894205 * 7.1479866 3.6679784 15 C 6.9263046 2.4543861 * 7.1519793 1.3923288 * 5.5098295 16 C 2.4105587 * 8.3126012 2.7767520 * 8.1410187 3.8461634 17 C 8.3109613 2.4145411 * 8.1402466 2.7775048 * 7.0657277 18 C 2.7850087 * 8.1164599 2.3849675 * 8.1877926 4.2350447 19 C 8.1221502 2.7906809 * 8.1948971 2.3940874 * 6.7547638 20 H 3.2735688 4.2557771 2.1582033 * 4.8242433 3.3051739 21 H 4.2574694 3.2739820 4.8255226 2.1545739 * 2.7844628 * 22 CL 2.7378296 * 8.1429825 4.0478222 7.5155175 3.3241655 23 CL 8.1399792 2.7357358 * 7.5147711 4.0486720 7.2491691 24 H 3.4404376 7.0624293 2.1622043 * 7.4923643 4.4989175 25 H 7.0610570 3.4411258 7.4915507 2.1608293 * 5.5945619 26 H 3.3946565 9.3551769 3.8629270 9.1209670 4.7637264 27 H 9.3522911 3.3922334 9.1200147 3.8620067 8.1326785 28 H 3.8639837 9.0475141 3.3641495 9.1951043 5.3118480 29 H 9.0451466 3.8637334 9.1939360 3.3629538 7.6400374 30 O 2.4553258 * 5.0530809 3.5296601 4.2630842 1.2101798 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2082874 * 6.4276706 3.2411485 5.1462690 4.8139295 2 N 3.0351267 3.5931632 5.6765110 2.5024126 * 6.0579354 3 N 2.3396264 * 5.6715186 3.5969004 6.0561563 2.5052506 * 4 C 2.5376011 * 3.7240335 5.0285623 3.6202512 4.8862118 5 C 1.5050788 * 5.0263899 3.7255589 4.8861661 3.6222054 6 C 4.8469279 1.3997803 * 7.3615321 2.4520201 * 6.9263046 7 C 1.4850544 * 7.3578391 1.4020158 * 6.9230996 2.4543861 * 8 C 4.3903217 2.4274350 * 7.0264829 1.3894205 * 7.1519793 9 C 2.3456868 * 7.0190847 2.4336098 * 7.1479866 1.3923288 * 10 C 3.9383857 2.6363065 * 6.2472961 3.6679784 5.5098295 11 C 0.0000000 6.2428513 2.6496638 * 5.5048117 3.6751849 12 C 6.2428513 0.0000000 8.7427535 2.8261297 * 8.1405554 13 C 2.6496638 * 8.7427535 0.0000000 8.1430573 2.8261217 * 14 C 5.5048117 2.8261297 * 8.1430573 0.0000000 8.4915860 15 C 3.6751849 8.1405554 2.8261217 * 8.4915860 0.0000000 16 C 7.0676738 1.3893421 * 9.6610883 2.4385354 * 9.3350193 17 C 3.8464191 9.6536473 1.4005688 * 9.3296358 2.4364245 * 18 C 6.7482818 2.4181204 * 9.3889268 1.3951449 * 9.4803393 19 C 4.2478234 9.3904238 2.4149231 * 9.4830233 1.4001895 * 20 H 2.7821361 * 4.5269104 5.3541085 2.8878392 * 6.2164460 21 H 3.3098147 5.3498064 4.5285288 6.2149226 2.8895133 * 22 CL 7.2529582 1.7465048 * 9.5438251 4.5720362 8.4301183 23 CL 3.3223702 9.5374981 1.7500993 * 8.4241035 4.5711111 24 H 5.5941010 3.9130745 8.1709412 1.0871428 * 8.8716481 25 H 4.5038258 8.1637951 3.9122070 8.8674202 1.0877149 * 26 H 8.1353665 2.1461442 * 10.7145051 3.4179375 10.2735382 27 H 4.7645320 10.7071752 2.1401781 * 10.2679096 3.4125248 28 H 7.6409720 3.3864727 10.2808465 2.1398463 * 10.5067454 29 H 5.3144846 10.2727589 3.3837967 10.5015154 2.1338721 * 30 O 4.4663000 3.2405823 6.4314277 4.8181286 5.1466314 16 C 17 C 18 C 19 C 20 H 1 O 7.0389949 4.5902938 6.4868370 5.2245385 2.2598427 * 2 N 4.1432853 6.8345030 3.7137569 6.9937159 1.0193426 * 3 N 6.8360958 4.1437163 6.9886750 3.7196419 4.0977099 4 C 4.6623929 6.0132671 4.6119696 5.9554615 2.1016351 * 5 C 6.0181662 4.6612226 5.9509003 4.6142897 2.7275922 * 6 C 2.4105587 * 8.3109613 2.7850087 * 8.1221502 3.2735688 7 C 8.3126012 2.4145411 * 8.1164599 2.7906809 * 4.2557771 8 C 2.7767520 * 8.1402466 2.3849675 * 8.1948971 2.1582033 * 9 C 8.1410187 2.7775048 * 8.1877926 2.3940874 * 4.8242433 10 C 3.8461634 7.0657277 4.2350447 6.7547638 3.3051739 11 C 7.0676738 3.8464191 6.7482818 4.2478234 2.7821361 * 12 C 1.3893421 * 9.6536473 2.4181204 * 9.3904238 4.5269104 13 C 9.6610883 1.4005688 * 9.3889268 2.4149231 * 5.3541085 14 C 2.4385354 * 9.3296358 1.3951449 * 9.4830233 2.8878392 * 15 C 9.3350193 2.4364245 * 9.4803393 1.4001895 * 6.2164460 16 C 0.0000000 10.6748850 1.4011088 * 10.5301035 4.9093807 17 C 10.6748850 0.0000000 10.5231625 1.4195701 * 6.6186430 18 C 1.4011088 * 10.5231625 0.0000000 10.5624211 4.2420382 19 C 10.5301035 1.4195701 * 10.5624211 0.0000000 6.9807298 20 H 4.9093807 6.6186430 4.2420382 6.9807298 0.0000000 21 H 6.6208759 4.9066212 6.9767001 4.2470599 4.6743105 22 CL 2.7140440 * 10.2699404 4.0211772 9.7751962 6.0103690 23 CL 10.2695917 2.7181529 * 9.7669937 4.0242681 5.5365305 24 H 3.4245338 9.4367045 2.1636040 * 9.7448865 2.8200073 * 25 H 9.4365851 3.4259352 9.7379074 2.1694067 * 6.8382527 26 H 1.0862883 * 11.7003640 2.1617235 * 11.5028290 5.9911970 27 H 11.6998849 1.0953459 * 11.4948034 2.1587061 * 7.4916684 28 H 2.1434423 * 11.4557193 1.0806963 * 11.5573643 5.0103017 29 H 11.4553793 2.1460719 * 11.5495524 1.0817964 * 8.0417551 30 O 4.5939698 7.0357930 5.2266344 6.4913116 4.4124004 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4069597 7.6623309 3.2809673 5.0092802 5.6844743 2 N 4.0970140 5.0126504 6.1337474 2.8262969 * 6.5344537 3 N 1.0175683 * 6.1359913 5.0125009 6.5370235 2.8238065 * 4 C 2.7267486 * 4.7433133 5.8552085 4.1362878 5.2546353 5 C 2.1027499 * 5.8602738 4.7394019 5.2581257 4.1337268 6 C 4.2574694 2.7378296 * 8.1399792 3.4404376 7.0610570 7 C 3.2739820 8.1429825 2.7357358 * 7.0624293 3.4411258 8 C 4.8255226 4.0478222 7.5147711 2.1622043 * 7.4915507 9 C 2.1545739 * 7.5155175 4.0486720 7.4923643 2.1608293 * 10 C 2.7844628 * 3.3241655 7.2491691 4.4989175 5.5945619 11 C 3.3098147 7.2529582 3.3223702 5.5941010 4.5038258 12 C 5.3498064 1.7465048 * 9.5374981 3.9130745 8.1637951 13 C 4.5285288 9.5438251 1.7500993 * 8.1709412 3.9122070 14 C 6.2149226 4.5720362 8.4241035 1.0871428 * 8.8674202 15 C 2.8895133 * 8.4301183 4.5711111 8.8716481 1.0877149 * 16 C 6.6208759 2.7140440 * 10.2695917 3.4245338 9.4365851 17 C 4.9066212 10.2699404 2.7181529 * 9.4367045 3.4259352 18 C 6.9767001 4.0211772 9.7669937 2.1636040 * 9.7379074 19 C 4.2470599 9.7751962 4.0242681 9.7448865 2.1694067 * 20 H 4.6743105 6.0103690 5.5365305 2.8200073 * 6.8382527 21 H 0.0000000 5.5406275 6.0079496 6.8404143 2.8170728 * 22 CL 5.5406275 0.0000000 10.5698843 5.6586409 8.2247733 23 CL 6.0079496 10.5698843 0.0000000 8.2237018 5.6584825 24 H 6.8404143 5.6586409 8.2237018 0.0000000 9.3590605 25 H 2.8170728 * 8.2247733 5.6584825 9.3590605 0.0000000 26 H 7.4952305 2.8464371 * 11.3514284 4.3160448 10.3090768 27 H 5.9870123 11.3511693 2.8477413 * 10.3085738 4.3142874 28 H 8.0446203 4.8573911 10.5409411 2.4810775 * 10.7934240 29 H 5.0061176 10.5409067 4.8586272 10.7930702 2.4798847 * 30 O 2.2584325 * 3.2853474 7.6617340 5.6916663 5.0039233 26 H 27 H 28 H 29 H 30 O 1 O 8.1248833 5.3574568 7.2695481 6.2951044 5.2199810 2 N 5.2285426 7.7878851 4.6221354 8.0235991 3.4847714 3 N 7.7905054 5.2262717 8.0263888 4.6195676 2.8969340 * 4 C 5.6981794 7.0391883 5.6235434 6.9386500 2.3978742 * 5 C 7.0444446 5.6932551 6.9436468 5.6200187 2.9721020 * 6 C 3.3946565 9.3522911 3.8639837 9.0451466 2.4553258 * 7 C 9.3551769 3.3922334 9.0475141 3.8637334 5.0530809 8 C 3.8629270 9.1200147 3.3641495 9.1939360 3.5296601 9 C 9.1209670 3.8620067 9.1951043 3.3629538 4.2630842 10 C 4.7637264 8.1326785 5.3118480 7.6400374 1.2101798 * 11 C 8.1353665 4.7645320 7.6409720 5.3144846 4.4663000 12 C 2.1461442 * 10.7071752 3.3864727 10.2727589 3.2405823 13 C 10.7145051 2.1401781 * 10.2808465 3.3837967 6.4314277 14 C 3.4179375 10.2679096 2.1398463 * 10.5015154 4.8181286 15 C 10.2735382 3.4125248 10.5067454 2.1338721 * 5.1466314 16 C 1.0862883 * 11.6998849 2.1434423 * 11.4553793 4.5939698 17 C 11.7003640 1.0953459 * 11.4557193 2.1460719 * 7.0357930 18 C 2.1617235 * 11.4948034 1.0806963 * 11.5495524 5.2266344 19 C 11.5028290 2.1587061 * 11.5573643 1.0817964 * 6.4913116 20 H 5.9911970 7.4916684 5.0103017 8.0417551 4.4124004 21 H 7.4952305 5.9870123 8.0446203 5.0061176 2.2584325 * 22 CL 2.8464371 * 11.3511693 4.8573911 10.5409067 3.2853474 23 CL 11.3514284 2.8477413 * 10.5409411 4.8586272 7.6617340 24 H 4.3160448 10.3085738 2.4810775 * 10.7930702 5.6916663 25 H 10.3090768 4.3142874 10.7934240 2.4798847 * 5.0039233 26 H 0.0000000 12.7355039 2.4710576 * 12.4032097 5.3639095 27 H 12.7355039 0.0000000 12.4033670 2.4709458 * 8.1212027 28 H 2.4710576 * 12.4033670 0.0000000 12.5578186 6.3018555 29 H 12.4032097 2.4709458 * 12.5578186 0.0000000 7.2638696 30 O 5.3639095 8.1212027 6.3018555 7.2638696 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 3160.2 ( 52.7 MIN) TOTAL WALL CLOCK TIME= 3160.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 3161.3 ( 52.7 MIN) TOTAL WALL CLOCK TIME= 3161.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 4.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 6.00E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.4530246821 -1794.4530246821 0.096160740 0.025541791 1621671539 57242407 2 1 0 -1794.5023385504 -0.0493138683 0.025652100 0.009263970 1621824186 57221838 3 2 0 -1794.4987158023 0.0036227480 0.019378254 0.018663647 1621851772 57216371 4 3 0 -1794.5043831967 -0.0056673944 0.004322079 0.006282255 1621835541 57219357 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -1794.5042578468 0.0001253500 0.015569689 0.003179784 1621836355 57219320 6 5 0 -1794.5041604054 0.0000974414 0.003631409 0.003243841 1621828153 57220395 7 6 0 -1794.5042578670 -0.0000974616 0.002560557 0.003309866 1621830786 57220162 8 7 0 -1794.5043935584 -0.0001356914 0.000775704 0.001083756 1621829564 57220270 9 8 0 -1794.5044103315 -0.0000167731 0.000080962 0.000041714 1621829196 57220268 10 9 0 -1794.5044103621 -0.0000000306 0.000043677 0.000037877 1621829044 57220269 11 10 0 -1794.5044104083 -0.0000000462 0.000020834 0.000008262 1621829022 57220274 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 810.3 SECONDS ( 73.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.2, LAST ITERATION= 83.7 TIME TO SOLVE SCF EQUATIONS= 11.8 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5044104083 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7508284146 TOTAL ELECTRON NUMBER = 167.9990887078 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 825.93 TOTAL CPU TIME= 3987.2 ( 66.5 MIN) TOTAL WALL CLOCK TIME= 3987.2 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.01 TOTAL CPU TIME= 3988.2 ( 66.5 MIN) TOTAL WALL CLOCK TIME= 3988.2 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.98 TOTAL CPU TIME= 4135.2 ( 68.9 MIN) TOTAL WALL CLOCK TIME= 4135.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 85.72 TOTAL CPU TIME= 4220.9 ( 70.3 MIN) TOTAL WALL CLOCK TIME= 4220.9 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 2 ENERGY= -1794.5044104 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0018457 -0.0261604 0.0155102 2 N 7.0 0.0059051 -0.0104221 0.0071609 3 N 7.0 -0.0043000 0.0091049 0.0014845 4 C 6.0 0.0043946 0.0034613 -0.0141629 5 C 6.0 -0.0053027 -0.0037491 0.0342675 6 C 6.0 -0.0047799 0.0012527 0.0150064 7 C 6.0 0.0038800 -0.0001964 0.0177223 8 C 6.0 -0.0009838 0.0061727 -0.0101465 9 C 6.0 0.0042286 -0.0076794 -0.0121791 10 C 6.0 -0.0007495 -0.0196779 -0.0014403 11 C 6.0 0.0028236 0.0284898 -0.0569568 12 C 6.0 0.0043670 -0.0011671 -0.0134019 13 C 6.0 -0.0047594 0.0026477 0.0355080 14 C 6.0 -0.0007089 -0.0062193 -0.0074183 15 C 6.0 0.0005236 0.0062930 -0.0161562 16 C 6.0 -0.0066529 -0.0016771 0.0006881 17 C 6.0 0.0091450 0.0032597 -0.0567478 18 C 6.0 0.0051504 0.0050796 0.0147287 19 C 6.0 -0.0081398 -0.0095130 0.0492742 20 H 1.0 -0.0039011 0.0058319 0.0004448 21 H 1.0 0.0028121 -0.0048086 0.0002134 22 CL 17.0 -0.0001997 0.0002001 0.0023341 23 CL 17.0 0.0001496 -0.0002024 -0.0042849 24 H 1.0 -0.0005560 0.0021301 0.0023083 25 H 1.0 0.0008290 -0.0020972 0.0005568 26 H 1.0 0.0027147 -0.0000643 0.0001344 27 H 1.0 -0.0055388 0.0004360 0.0101111 28 H 1.0 -0.0018524 -0.0017701 -0.0051684 29 H 1.0 0.0025616 0.0024354 -0.0093521 30 O 8.0 0.0007856 0.0186095 -0.0000384 MAXIMUM GRADIENT = 0.0569568 RMS GRADIENT = 0.0137101 NSERCH: 2 E= -1794.5044104083 GRAD. MAX= 0.0569568 R.M.S.= 0.0137101 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0912992346 PREDICTED ENERGY CHANGE WAS -0.0944833443 RATIO= 0.966 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =4296.111204 TRIM/QA LAMBDA FOR NON-TS MODES = -0.14730803 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6919558902 2.0416666045 0.0341636376 N 7.0 1.1404309293 1.4856535858 -0.0072224662 N 7.0 -1.1455320132 -1.4848145055 0.0148247319 C 6.0 0.6459865277 0.1779657978 -0.0107276575 C 6.0 -0.6463202507 -0.1784665496 0.0157391898 C 6.0 3.0104766166 0.0888403555 -0.0059446389 C 6.0 -3.0032944723 -0.0852879094 0.0149402612 C 6.0 2.5409991575 1.4194047270 -0.0109002373 C 6.0 -2.5527382706 -1.4156596448 0.0060641341 C 6.0 1.8055195403 -0.7424265381 -0.0085318271 C 6.0 -1.8098969443 0.7402277337 -0.0254834483 C 6.0 4.3675876718 -0.1459222464 -0.0103490230 C 6.0 -4.3682511652 0.1414921057 0.0086488012 C 6.0 3.4139221520 2.5284080161 -0.0075397854 C 6.0 -3.4116606954 -2.5335081786 0.0080272672 C 6.0 5.2931507605 0.9106253593 0.0067021605 C 6.0 -5.3075246802 -0.9138563583 -0.0230001990 C 6.0 4.7624272124 2.2024271047 0.0067174465 C 6.0 -4.7511198857 -2.1903801335 0.0153230067 H 1.0 0.5565987448 2.2559962506 0.0067757646 H 1.0 -0.5491342352 -2.2588005046 0.0011153088 CL 17.0 4.9730430122 -1.7926290520 0.0012921529 CL 17.0 -4.9734518340 1.7911063680 -0.0037669530 H 1.0 3.0649726389 3.5308339466 -0.0091535730 H 1.0 -3.0658913453 -3.5344871458 0.0149102386 H 1.0 6.3272807724 0.7014981212 0.0137814790 H 1.0 -6.3260035743 -0.7025292494 -0.0164644349 H 1.0 5.5039943086 3.0359309748 0.0045007272 H 1.0 -5.4995308395 -3.0341018962 -0.0128285222 O 8.0 1.6970860518 -2.0392071393 -0.0214535418 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8867418 * 3.5686163 2.9902125 * 2.4541158 * 2 N 2.8867418 * 0.0000000 3.7483054 1.3980468 * 2.4417827 * 3 N 3.5686163 3.7483054 0.0000000 2.4443874 * 1.3984843 * 4 C 2.9902125 * 1.3980468 * 2.4443874 * 0.0000000 1.3408211 * 5 C 2.4541158 * 2.4417827 * 1.3984843 * 1.3408211 * 0.0000000 6 C 5.0919555 2.3341293 * 4.4440104 2.3661740 * 3.6666179 7 C 2.4987825 * 4.4315695 2.3259312 * 3.6588541 2.3588155 * 8 C 4.2786854 1.4021390 * 4.6931507 2.2654455 * 3.5655164 9 C 3.5629820 4.6965193 1.4089317 * 3.5737605 2.2727010 * 10 C 4.4704957 2.3252281 * 3.0430890 1.4804201 * 2.5159806 * 11 C 1.3081326 * 3.0430951 2.3224596 * 2.5194682 * 1.4831080 * 12 C 6.4424836 3.6161568 5.6734253 3.7356684 5.0140814 13 C 3.2823575 5.6703263 3.6098241 5.0144078 3.7356651 14 C 5.1291955 2.5012196 * 6.0741318 3.6312610 4.8798853 15 C 4.8877696 6.0725145 2.4970270 * 4.8802606 3.6322704 16 C 7.0761376 4.1923661 6.8698496 4.7045966 6.0385030 17 C 4.6701950 6.8799730 4.2011435 6.0528111 4.7190174 18 C 6.4564432 3.6922643 6.9641797 4.5873556 5.9095926 19 C 5.2219784 6.9443577 3.6739743 5.8939375 4.5713430 20 H 2.2589124 * 0.9666870 * 4.1098636 2.0800257 * 2.7154564 * 21 H 4.4498484 4.1079966 0.9772065 * 2.7140899 * 2.0826542 * 22 CL 7.6892857 5.0434239 6.1263279 4.7546615 5.8466206 23 CL 3.2912664 6.1215093 5.0383503 5.8463970 4.7543313 24 H 4.9847633 2.8083139 * 6.5487139 4.1343949 5.2472111 25 H 5.7429574 6.5494618 2.8087253 * 5.2498573 4.1372937 26 H 8.1304750 5.2458319 7.7860706 5.7054177 7.0289013 27 H 5.3858678 7.7804803 5.2392972 7.0273715 5.7039005 28 H 7.2643748 4.6307864 8.0407367 5.6363496 6.9396576 29 H 6.3453338 8.0322670 4.6215108 6.9343181 5.6310854 30 O 5.3049250 3.5685726 2.8964020 * 2.4537280 * 2.9925394 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0919555 2.4987825 * 4.2786854 3.5629820 4.4704957 2 N 2.3341293 * 4.4315695 1.4021390 * 4.6965193 2.3252281 * 3 N 4.4440104 2.3259312 * 4.6931507 1.4089317 * 3.0430890 4 C 2.3661740 * 3.6588541 2.2654455 * 3.5737605 1.4804201 * 5 C 3.6666179 2.3588155 * 3.5655164 2.2727010 * 2.5159806 * 6 C 0.0000000 6.0163277 1.4109696 * 5.7630742 1.4638760 * 7 C 6.0163277 0.0000000 5.7449073 1.4046240 * 4.8535631 8 C 1.4109696 * 5.7449073 0.0000000 5.8295831 2.2835171 * 9 C 5.7630742 1.4046240 * 5.8295831 0.0000000 4.4099736 10 C 1.4638760 * 4.8535631 2.2835171 * 4.4099736 0.0000000 11 C 4.8642254 1.4516569 * 4.4036111 2.2804953 * 3.9076575 12 C 1.3772739 * 7.3711749 2.4055508 * 7.0358662 2.6305919 * 13 C 7.3789301 1.3836819 * 7.0264630 2.3918226 * 6.2367501 14 C 2.4727032 * 6.9291111 1.4113448 * 7.1524046 3.6449031 15 C 6.9369125 2.4820542 * 7.1456307 1.4097294 * 5.5160871 16 C 2.4261269 * 8.3560107 2.7988399 * 8.1834942 3.8595834 17 C 8.3782359 2.4489675 * 8.1880144 2.8002677 * 7.1151244 18 C 2.7453124 * 8.0956866 2.3554569 * 8.1610170 4.1732120 19 C 8.0893559 2.7361117 * 8.1367214 2.3309138 * 6.7146600 20 H 3.2738728 4.2608119 2.1536116 * 4.8113443 3.2481651 21 H 4.2640705 3.2783000 4.8039840 2.1737847 * 2.8006923 * 22 CL 2.7187582 * 8.1570313 4.0289139 7.5352182 3.3370986 23 CL 8.1633834 2.7207950 * 7.5236419 4.0178725 7.2369375 24 H 3.4424265 7.0640487 2.1754734 * 7.4850990 4.4549947 25 H 7.0746862 3.4497672 7.4819070 2.1800996 * 5.6148727 26 H 3.3729703 9.3636888 3.8538199 9.1289186 4.7467611 27 H 9.3699647 3.3796995 9.1173665 3.8401294 8.1316249 28 H 3.8604511 9.0617922 3.3753125 9.2047597 5.2872366 29 H 9.0649348 3.8636086 9.1915095 3.3620379 7.6560796 30 O 2.5007642 * 5.0904520 3.5600979 4.2954133 1.3013703 * 11 C 12 C 13 C 14 C 15 C 1 O 1.3081326 * 6.4424836 3.2823575 5.1291955 4.8877696 2 N 3.0430951 3.6161568 5.6703263 2.5012196 * 6.0725145 3 N 2.3224596 * 5.6734253 3.6098241 6.0741318 2.4970270 * 4 C 2.5194682 * 3.7356684 5.0144078 3.6312610 4.8802606 5 C 1.4831080 * 5.0140814 3.7356651 4.8798853 3.6322704 6 C 4.8642254 1.3772739 * 7.3789301 2.4727032 * 6.9369125 7 C 1.4516569 * 7.3711749 1.3836819 * 6.9291111 2.4820542 * 8 C 4.4036111 2.4055508 * 7.0264630 1.4113448 * 7.1456307 9 C 2.2804953 * 7.0358662 2.3918226 * 7.1524046 1.4097294 * 10 C 3.9076575 2.6305919 * 6.2367501 3.6449031 5.5160871 11 C 0.0000000 6.2407377 2.6277035 * 5.5214307 3.6447382 12 C 6.2407377 0.0000000 8.7405863 2.8392830 * 8.1374203 13 C 2.6277035 * 8.7405863 0.0000000 8.1400154 2.8408964 * 14 C 5.5214307 2.8392830 * 8.1400154 0.0000000 8.4977538 15 C 3.6447382 8.1374203 2.8408964 * 8.4977538 0.0000000 16 C 7.1051642 1.4047244 * 9.6919687 2.4797023 * 9.3613995 17 C 3.8690309 9.7055490 1.4131514 * 9.3761963 2.4936991 * 18 C 6.7330906 2.3813723 * 9.3603816 1.3874194 * 9.4469465 19 C 4.1522187 9.3451214 2.3631041 * 9.4305565 1.3827295 * 20 H 2.8104976 * 4.5047910 5.3595968 2.8703153 * 6.2198422 21 H 3.2533676 5.3514989 4.5107777 6.2147612 2.8756860 * 22 CL 7.2404665 1.7545241 * 9.5394264 4.5937237 8.4173751 23 CL 3.3336012 9.5397664 1.7571708 * 8.4197191 4.5980019 24 H 5.6171259 3.9006850 8.1695025 1.0614265 * 8.8726163 25 H 4.4555966 8.1694321 3.8998723 8.8739610 1.0590386 * 26 H 8.1373646 2.1352051 * 10.7101838 3.4388534 10.2621771 27 H 4.7409754 10.7080690 2.1320875 * 10.2618316 3.4418713 28 H 7.6657783 3.3787321 10.2878095 2.1508431 * 10.5122580 29 H 5.2781742 10.2811291 3.3711500 10.5067211 2.1471448 * 30 O 4.4748412 3.2735653 6.4455156 4.8796340 5.1326890 16 C 17 C 18 C 19 C 20 H 1 O 7.0761376 4.6701950 6.4564432 5.2219784 2.2589124 * 2 N 4.1923661 6.8799730 3.6922643 6.9443577 0.9666870 * 3 N 6.8698496 4.2011435 6.9641797 3.6739743 4.1098636 4 C 4.7045966 6.0528111 4.5873556 5.8939375 2.0800257 * 5 C 6.0385030 4.7190174 5.9095926 4.5713430 2.7154564 * 6 C 2.4261269 * 8.3782359 2.7453124 * 8.0893559 3.2738728 7 C 8.3560107 2.4489675 * 8.0956866 2.7361117 * 4.2608119 8 C 2.7988399 * 8.1880144 2.3554569 * 8.1367214 2.1536116 * 9 C 8.1834942 2.8002677 * 8.1610170 2.3309138 * 4.8113443 10 C 3.8595834 7.1151244 4.1732120 6.7146600 3.2481651 11 C 7.1051642 3.8690309 6.7330906 4.1522187 2.8104976 * 12 C 1.4047244 * 9.7055490 2.3813723 * 9.3451214 4.5047910 13 C 9.6919687 1.4131514 * 9.3603816 2.3631041 * 5.3595968 14 C 2.4797023 * 9.3761963 1.3874194 * 9.4305565 2.8703153 * 15 C 9.3613995 2.4936991 * 9.4469465 1.3827295 * 6.2198422 16 C 0.0000000 10.7565764 1.3965741 * 10.5120732 4.9239159 17 C 10.7565764 0.0000000 10.5411592 1.3930427 * 6.6660930 18 C 1.3965741 * 10.5411592 0.0000000 10.4787598 4.2061696 19 C 10.5120732 1.3930427 * 10.4787598 0.0000000 6.9240316 20 H 4.9239159 6.6660930 4.2061696 6.9240316 0.0000000 21 H 6.6466221 4.9448697 6.9365170 4.2025667 4.6482327 22 CL 2.7221467 * 10.3180862 4.0006077 9.7323043 5.9913585 23 CL 10.3042945 2.7255821 * 9.7445695 3.9877350 5.5495669 24 H 3.4395526 9.4791442 2.1555205 * 9.6862889 2.8137883 * 25 H 9.4674536 3.4487770 9.7054018 2.1556018 * 6.8302415 26 H 1.0550873 * 11.7464642 2.1683183 * 11.4496255 5.9763939 27 H 11.7306245 1.0401928 * 11.4626614 2.1667878 * 7.4915705 28 H 2.1357396 * 11.5104526 1.1156412 * 11.5100744 5.0084954 29 H 11.4910065 2.1289460 * 11.5208247 1.1281746 * 8.0412828 30 O 4.6512349 7.0944336 5.2334091 6.4500826 4.4441288 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4498484 7.6892857 3.2912664 4.9847633 5.7429574 2 N 4.1079966 5.0434239 6.1215093 2.8083139 * 6.5494618 3 N 0.9772065 * 6.1263279 5.0383503 6.5487139 2.8087253 * 4 C 2.7140899 * 4.7546615 5.8463970 4.1343949 5.2498573 5 C 2.0826542 * 5.8466206 4.7543313 5.2472111 4.1372937 6 C 4.2640705 2.7187582 * 8.1633834 3.4424265 7.0746862 7 C 3.2783000 8.1570313 2.7207950 * 7.0640487 3.4497672 8 C 4.8039840 4.0289139 7.5236419 2.1754734 * 7.4819070 9 C 2.1737847 * 7.5352182 4.0178725 7.4850990 2.1800996 * 10 C 2.8006923 * 3.3370986 7.2369375 4.4549947 5.6148727 11 C 3.2533676 7.2404665 3.3336012 5.6171259 4.4555966 12 C 5.3514989 1.7545241 * 9.5397664 3.9006850 8.1694321 13 C 4.5107777 9.5394264 1.7571708 * 8.1695025 3.8998723 14 C 6.2147612 4.5937237 8.4197191 1.0614265 * 8.8739610 15 C 2.8756860 * 8.4173751 4.5980019 8.8726163 1.0590386 * 16 C 6.6466221 2.7221467 * 10.3042945 3.4395526 9.4674536 17 C 4.9448697 10.3180862 2.7255821 * 9.4791442 3.4487770 18 C 6.9365170 4.0006077 9.7445695 2.1555205 * 9.7054018 19 C 4.2025667 9.7323043 3.9877350 9.6862889 2.1556018 * 20 H 4.6482327 5.9913585 5.5495669 2.8137883 * 6.8302415 21 H 0.0000000 5.5418190 5.9980293 6.8250818 2.8216366 * 22 CL 5.5418190 0.0000000 10.5724143 5.6550950 8.2254921 23 CL 5.9980293 10.5724143 0.0000000 8.2245334 5.6569499 24 H 6.8250818 5.6550950 8.2245334 0.0000000 9.3545088 25 H 2.8216366 * 8.2254921 5.6569499 9.3545088 0.0000000 26 H 7.4865621 2.8380955 * 11.3531543 4.3183702 10.3041378 27 H 5.9828512 11.3515235 2.8368602 * 10.3010607 4.3184837 28 H 8.0420494 4.8576652 10.5511390 2.4887632 * 10.7987704 29 H 5.0107597 10.5459119 4.8538105 10.7911592 2.4847044 * 30 O 2.2570415 * 3.2853024 7.6920537 5.7355578 4.9923079 26 H 27 H 28 H 29 H 30 O 1 O 8.1304750 5.3858678 7.2643748 6.3453338 5.3049250 2 N 5.2458319 7.7804803 4.6307864 8.0322670 3.5685726 3 N 7.7860706 5.2392972 8.0407367 4.6215108 2.8964020 * 4 C 5.7054177 7.0273715 5.6363496 6.9343181 2.4537280 * 5 C 7.0289013 5.7039005 6.9396576 5.6310854 2.9925394 * 6 C 3.3729703 9.3699647 3.8604511 9.0649348 2.5007642 * 7 C 9.3636888 3.3796995 9.0617922 3.8636086 5.0904520 8 C 3.8538199 9.1173665 3.3753125 9.1915095 3.5600979 9 C 9.1289186 3.8401294 9.2047597 3.3620379 4.2954133 10 C 4.7467611 8.1316249 5.2872366 7.6560796 1.3013703 * 11 C 8.1373646 4.7409754 7.6657783 5.2781742 4.4748412 12 C 2.1352051 * 10.7080690 3.3787321 10.2811291 3.2735653 13 C 10.7101838 2.1320875 * 10.2878095 3.3711500 6.4455156 14 C 3.4388534 10.2618316 2.1508431 * 10.5067211 4.8796340 15 C 10.2621771 3.4418713 10.5122580 2.1471448 * 5.1326890 16 C 1.0550873 * 11.7306245 2.1357396 * 11.4910065 4.6512349 17 C 11.7464642 1.0401928 * 11.5104526 2.1289460 * 7.0944336 18 C 2.1683183 * 11.4626614 1.1156412 * 11.5208247 5.2334091 19 C 11.4496255 2.1667878 * 11.5100744 1.1281746 * 6.4500826 20 H 5.9763939 7.4915705 5.0084954 8.0412828 4.4441288 21 H 7.4865621 5.9828512 8.0420494 5.0107597 2.2570415 * 22 CL 2.8380955 * 11.3515235 4.8576652 10.5459119 3.2853024 23 CL 11.3531543 2.8368602 * 10.5511390 4.8538105 7.6920537 24 H 4.3183702 10.3010607 2.4887632 * 10.7911592 5.7355578 25 H 10.3041378 4.3184837 10.7987704 2.4847044 * 4.9923079 26 H 0.0000000 12.7309785 2.4753714 * 12.4027775 5.3806514 27 H 12.7309785 0.0000000 12.4066665 2.4737222 * 8.1336769 28 H 2.4753714 * 12.4066665 0.0000000 12.5667484 6.3443085 29 H 12.4027775 2.4737222 * 12.5667484 0.0000000 7.2650660 30 O 5.3806514 8.1336769 6.3443085 7.2650660 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 4221.0 ( 70.3 MIN) TOTAL WALL CLOCK TIME= 4221.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 4222.1 ( 70.4 MIN) TOTAL WALL CLOCK TIME= 4222.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.4396339955 -1794.4396339955 0.138364715 0.035286192 1566815081 57250766 2 1 0 -1794.4862923166 -0.0466583211 0.076164430 0.026859050 1566887936 57230052 3 2 0 -1794.4737752385 0.0125170780 0.054286264 0.046544558 1566791766 57249871 4 3 0 -1794.4945580932 -0.0207828547 0.005262004 0.004938118 1566867758 57235028 5 4 0 -1794.4949116603 -0.0003535671 0.001702296 0.001833477 1566859104 57236326 6 5 0 -1794.4949503386 -0.0000386783 0.000406701 0.000511236 1566858914 57236383 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5009851913 -0.0060348526 0.019541476 0.003502364 1566859466 57236318 8 7 0 -1794.5010657133 -0.0000805220 0.002217581 0.000680887 1566850708 57237802 9 8 0 -1794.5010285552 0.0000371581 0.001951049 0.001755708 1566852907 57237376 10 9 0 -1794.5010753215 -0.0000467663 0.000326273 0.000328074 1566850976 57237744 11 10 0 -1794.5010768949 -0.0000015733 0.000160407 0.000089348 1566851142 57237695 12 11 0 -1794.5010769646 -0.0000000698 0.000093659 0.000062853 1566851345 57237681 13 12 0 -1794.5010770076 -0.0000000430 0.000017259 0.000015466 1566851171 57237692 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 903.8 SECONDS ( 69.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.4, LAST ITERATION= 81.7 TIME TO SOLVE SCF EQUATIONS= 14.1 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5010770076 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7024922327 TOTAL ELECTRON NUMBER = 167.9988754744 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 921.67 TOTAL CPU TIME= 5143.8 ( 85.7 MIN) TOTAL WALL CLOCK TIME= 5143.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.19 TOTAL CPU TIME= 5144.9 ( 85.7 MIN) TOTAL WALL CLOCK TIME= 5144.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.37 TOTAL CPU TIME= 5290.3 ( 88.2 MIN) TOTAL WALL CLOCK TIME= 5290.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 87.89 TOTAL CPU TIME= 5378.2 ( 89.6 MIN) TOTAL WALL CLOCK TIME= 5378.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 3 ENERGY= -1794.5010770 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0057016 0.0858383 0.0088087 2 N 7.0 -0.0373534 0.0623721 0.0019296 3 N 7.0 0.0309308 -0.0539236 -0.0005134 4 C 6.0 -0.0262688 -0.0184741 -0.0028872 5 C 6.0 0.0294266 0.0190569 0.0078084 6 C 6.0 0.0273511 -0.0076987 0.0012627 7 C 6.0 -0.0104967 0.0088067 0.0059572 8 C 6.0 0.0074474 -0.0357866 -0.0012179 9 C 6.0 -0.0224128 0.0411390 -0.0020189 10 C 6.0 0.0032589 0.0906081 0.0020288 11 C 6.0 -0.0122784 -0.0972720 -0.0194541 12 C 6.0 -0.0260603 0.0066083 -0.0024999 13 C 6.0 0.0280414 -0.0082206 0.0037939 14 C 6.0 0.0014257 0.0379959 -0.0004709 15 C 6.0 -0.0010181 -0.0455318 -0.0017794 16 C 6.0 0.0415693 0.0085520 0.0011293 17 C 6.0 -0.0653882 -0.0143407 -0.0068449 18 C 6.0 -0.0292911 -0.0286459 0.0012228 19 C 6.0 0.0439079 0.0432665 0.0073183 20 H 1.0 0.0256430 -0.0372161 -0.0005915 21 H 1.0 -0.0179982 0.0285586 0.0005328 22 CL 17.0 0.0007679 -0.0019241 0.0004716 23 CL 17.0 -0.0010749 0.0024324 -0.0002423 24 H 1.0 0.0043576 -0.0135350 0.0000950 25 H 1.0 -0.0048502 0.0145768 -0.0000282 26 H 1.0 -0.0185252 0.0008241 -0.0000745 27 H 1.0 0.0302446 -0.0022148 0.0006476 28 H 1.0 0.0126632 0.0117960 -0.0006142 29 H 1.0 -0.0164747 -0.0156914 -0.0023194 30 O 8.0 -0.0032461 -0.0819562 -0.0014503 MAXIMUM GRADIENT = 0.0972720 RMS GRADIENT = 0.0281227 NSERCH: 3 E= -1794.5010770076 GRAD. MAX= 0.0972720 R.M.S.= 0.0281227 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0033334006 PREDICTED ENERGY CHANGE WAS -0.0490103548 RATIO= -0.068 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =2490.830328 TRIM/QA LAMBDA FOR NON-TS MODES = -0.25638657 TRIM/QA STEP HAS LENGTH = 0.250000 RADIUS OF STEP TAKEN= 0.25000 CURRENT TRUST RADIUS= 0.25000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6927514279 2.0085803596 0.0276005327 N 7.0 1.1538202357 1.4603743202 -0.0111567684 N 7.0 -1.1541538425 -1.4609926863 0.0116447554 C 6.0 0.6569322903 0.1764442858 -0.0040094647 C 6.0 -0.6550368940 -0.1771013780 0.0018126123 C 6.0 2.9943875002 0.0941039476 -0.0144709323 C 6.0 -2.9970871109 -0.0958706186 0.0060612218 C 6.0 2.5371795013 1.4365311680 -0.0065193408 C 6.0 -2.5375536758 -1.4359330174 0.0164084604 C 6.0 1.8053529726 -0.7768068443 -0.0102317920 C 6.0 -1.8062402145 0.7714995564 -0.0006036735 C 6.0 4.3686765682 -0.1539824592 -0.0021400277 C 6.0 -4.3698187621 0.1533047399 -0.0117048945 C 6.0 3.4218154927 2.5110760943 -0.0016117031 C 6.0 -3.4207061977 -2.5099776614 0.0120318514 C 6.0 5.2675786077 0.9064946674 0.0051700216 C 6.0 -5.2664711076 -0.9068738683 0.0033385687 C 6.0 4.7829700970 2.2192951286 -0.0046700357 C 6.0 -4.7819547312 -2.2173548019 -0.0069476471 H 1.0 0.5469100627 2.2725964189 0.0071223011 H 1.0 -0.5445627169 -2.2707284832 0.0027563642 CL 17.0 4.9728073233 -1.7932605118 -0.0005591996 CL 17.0 -4.9740324893 1.7929620294 -0.0013780172 H 1.0 3.0659138388 3.5350627967 -0.0111241741 H 1.0 -3.0678068927 -3.5363352162 0.0158466309 H 1.0 6.3316913389 0.7055131572 0.0148769335 H 1.0 -6.3327495600 -0.7066388284 -0.0189067072 H 1.0 5.4985901368 3.0342165278 0.0101702322 H 1.0 -5.4977820713 -3.0337715143 -0.0085906749 O 8.0 1.6952517292 -2.0024273088 -0.0200554333 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8991382 * 3.5111649 2.9797207 * 2.4196531 * 2 N 2.8991382 * 0.0000000 3.7231236 1.3767444 * 2.4399711 * 3 N 3.5111649 3.7231236 0.0000000 2.4416138 * 1.3775309 * 4 C 2.9797207 * 1.3767444 * 2.4416138 * 0.0000000 1.3587831 * 5 C 2.4196531 * 2.4399711 * 1.3775309 * 1.3587831 * 0.0000000 6 C 5.0632264 2.2922464 * 4.4305082 2.3389284 * 3.6595240 7 C 2.4759785 * 4.4330832 2.2934673 * 3.6641663 2.3434623 * 8 C 4.2685735 1.3835725 * 4.6927515 2.2634387 * 3.5768876 9 C 3.5466165 4.6920782 1.3836350 * 3.5783960 2.2646721 * 10 C 4.4717499 2.3301235 * 3.0376421 1.4925135 * 2.5324514 * 11 C 1.2425957 * 3.0391804 2.3258092 * 2.5340326 * 1.4916832 * 12 C 6.4357184 3.5974339 5.6753962 3.7264233 5.0237682 13 C 3.2573428 5.6761800 3.5981943 5.0268102 3.7294712 14 C 5.1392753 2.4995735 * 6.0594555 3.6187139 4.8833426 15 C 4.8377099 6.0572704 2.4975246 * 4.8830580 3.6181961 16 C 7.0470767 4.1509104 6.8442447 4.6680957 6.0209273 17 C 4.6121507 6.8428222 4.1494903 6.0216559 4.6688217 18 C 6.4792292 3.7076585 6.9852863 4.6040665 5.9426154 19 C 5.2347778 6.9827741 3.7058560 5.9423711 4.6037117 20 H 2.2552622 * 1.0140901 * 4.1028437 2.0990671 * 2.7286854 * 21 H 4.4307379 4.0994910 1.0135839 * 2.7262228 * 2.0965400 * 22 CL 7.6736211 5.0170623 6.1359762 4.7441044 5.8553058 23 CL 3.2884854 6.1368794 5.0179541 5.8584043 4.7470921 24 H 4.9976538 2.8214241 * 6.5398823 4.1332265 5.2560255 25 H 5.7128806 6.5414044 2.8229652 * 5.2591642 4.1359531 26 H 8.1295650 5.2326707 7.7930505 5.6994000 7.0422688 27 H 5.3762590 7.7938908 5.2333390 7.0452615 5.7023908 28 H 7.2641329 4.6210886 8.0290666 5.6221627 6.9411640 29 H 6.3170310 8.0275256 4.6196481 6.9416148 5.6225309 30 O 5.2506208 3.5048855 2.9005635 * 2.4136790 * 2.9759284 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0632264 2.4759785 * 4.2685735 3.5466165 4.4717499 2 N 2.2922464 * 4.4330832 1.3835725 * 4.6920782 2.3301235 * 3 N 4.4305082 2.2934673 * 4.6927515 1.3836350 * 3.0376421 4 C 2.3389284 * 3.6641663 2.2634387 * 3.5783960 1.4925135 * 5 C 3.6595240 2.3434623 * 3.5768876 2.2646721 * 2.5324514 * 6 C 0.0000000 5.9945208 1.4181725 * 5.7397160 1.4738747 * 7 C 5.9945208 0.0000000 5.7425186 1.4167023 * 4.8505021 8 C 1.4181725 * 5.7425186 0.0000000 5.8313372 2.3311905 * 9 C 5.7397160 1.4167023 * 5.8313372 0.0000000 4.3927207 10 C 1.4738747 * 4.8505021 2.3311905 * 4.3927207 0.0000000 11 C 4.8482042 1.4732589 * 4.3940411 2.3254822 * 3.9294975 12 C 1.3965562 * 7.3659975 2.4257235 * 7.0242265 2.6379165 * 13 C 7.3644447 1.3952764 * 7.0251920 2.4256262 * 6.2448263 14 C 2.4545090 * 6.9280979 1.3918519 * 7.1479568 3.6637685 15 C 6.9235374 2.4510001 * 7.1464451 1.3905213 * 5.5060032 16 C 2.4140759 * 8.3252289 2.7813944 * 8.1490603 3.8497724 17 C 8.3213015 2.4099455 * 8.1479204 2.7797598 * 7.0730331 18 C 2.7776899 * 8.1172285 2.3782973 * 8.1823716 4.2240812 19 C 8.1126073 2.7724748 * 8.1805017 2.3766577 * 6.7429824 20 H 3.2766510 4.2625759 2.1587875 * 4.8236079 3.2989150 21 H 4.2563949 3.2779404 4.8208915 2.1608061 * 2.7846139 * 22 CL 2.7343158 * 8.1486437 4.0452284 7.5188758 3.3265656 23 CL 8.1475154 2.7342379 * 7.5196659 4.0450598 7.2500936 24 H 3.4417038 7.0671036 2.1641202 * 7.4906879 4.4923529 25 H 7.0662018 3.4412053 7.4930483 2.1663006 * 5.6003003 26 H 3.3929750 9.3631406 3.8643454 9.1241055 4.7629447 27 H 9.3614472 3.3912100 9.1251834 3.8647935 8.1384097 28 H 3.8621108 9.0539491 3.3649413 9.1957535 5.3070063 29 H 9.0498941 3.8581021 9.1947930 3.3640251 7.6439305 30 O 2.4664201 * 5.0649466 3.5405453 4.2707010 1.2305951 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2425957 * 6.4357184 3.2573428 5.1392753 4.8377099 2 N 3.0391804 3.5974339 5.6761800 2.4995735 * 6.0572704 3 N 2.3258092 * 5.6753962 3.5981943 6.0594555 2.4975246 * 4 C 2.5340326 * 3.7264233 5.0268102 3.6187139 4.8830580 5 C 1.4916832 * 5.0237682 3.7294712 4.8833426 3.6181961 6 C 4.8482042 1.3965562 * 7.3644447 2.4545090 * 6.9235374 7 C 1.4732589 * 7.3659975 1.3952764 * 6.9280979 2.4510001 * 8 C 4.3940411 2.4257235 * 7.0251920 1.3918519 * 7.1464451 9 C 2.3254822 * 7.0242265 2.4256262 * 7.1479568 1.3905213 * 10 C 3.9294975 2.6379165 * 6.2448263 3.6637685 5.5060032 11 C 0.0000000 6.2438863 2.6370861 * 5.5098724 3.6571509 12 C 6.2438863 0.0000000 8.7439017 2.8282651 * 8.1378989 13 C 2.6370861 * 8.7439017 0.0000000 8.1405621 2.8274461 * 14 C 5.5098724 2.8282651 * 8.1405621 0.0000000 8.4871238 15 C 3.6571509 8.1378989 2.8274461 * 8.4871238 0.0000000 16 C 7.0751092 1.3902122 * 9.6667993 2.4457246 * 9.3358783 17 C 3.8457965 9.6645200 1.3885930 * 9.3364196 2.4447629 * 18 C 6.7463932 2.4091683 * 9.3830650 1.3920802 * 9.4692452 19 C 4.2176021 9.3803828 2.4062222 * 9.4688929 1.3924748 * 20 H 2.7911768 * 4.5270598 5.3540615 2.8847929 * 6.2140983 21 H 3.2934773 5.3498185 4.5286565 6.2127152 2.8860921 * 22 CL 7.2479983 1.7470572 * 9.5432648 4.5752476 8.4240674 23 CL 3.3284071 9.5434169 1.7474716 * 8.4265029 4.5747451 24 H 5.6013639 3.9123300 8.1686233 1.0841150 * 8.8667519 25 H 4.4887929 8.1695728 3.9127276 8.8705517 1.0853397 * 26 H 8.1382138 2.1430001 * 10.7157808 3.4245740 10.2688192 27 H 4.7617764 10.7157002 2.1430474 * 10.2715884 3.4253445 28 H 7.6472577 3.3825241 10.2803514 2.1416834 * 10.5019969 29 H 5.3016632 10.2781434 3.3807937 10.5025999 2.1422020 * 30 O 4.4671573 3.2502722 6.4367950 4.8325020 5.1411733 16 C 17 C 18 C 19 C 20 H 1 O 7.0470767 4.6121507 6.4792292 5.2347778 2.2552622 * 2 N 4.1509104 6.8428222 3.7076585 6.9827741 1.0140901 * 3 N 6.8442447 4.1494903 6.9852863 3.7058560 4.1028437 4 C 4.6680957 6.0216559 4.6040665 5.9423711 2.0990671 * 5 C 6.0209273 4.6688217 5.9426154 4.6037117 2.7286854 * 6 C 2.4140759 * 8.3213015 2.7776899 * 8.1126073 3.2766510 7 C 8.3252289 2.4099455 * 8.1172285 2.7724748 * 4.2625759 8 C 2.7813944 * 8.1479204 2.3782973 * 8.1805017 2.1587875 * 9 C 8.1490603 2.7797598 * 8.1823716 2.3766577 * 4.8236079 10 C 3.8497724 7.0730331 4.2240812 6.7429824 3.2989150 11 C 7.0751092 3.8457965 6.7463932 4.2176021 2.7911768 * 12 C 1.3902122 * 9.6645200 2.4091683 * 9.3803828 4.5270598 13 C 9.6667993 1.3885930 * 9.3830650 2.4062222 * 5.3540615 14 C 2.4457246 * 9.3364196 1.3920802 * 9.4688929 2.8847929 * 15 C 9.3358783 2.4447629 * 9.4692452 1.3924748 * 6.2140983 16 C 0.0000000 10.6889902 1.3994239 * 10.5238635 4.9143615 17 C 10.6889902 0.0000000 10.5244603 1.3972195 * 6.6260430 18 C 1.3994239 * 10.5244603 0.0000000 10.5437970 4.2364118 19 C 10.5238635 1.3972195 * 10.5437970 0.0000000 6.9682609 20 H 4.9143615 6.6260430 4.2364118 6.9682609 0.0000000 21 H 6.6238765 4.9149281 6.9672787 4.2377393 4.6725938 22 CL 2.7158058 * 10.2775736 4.0170459 9.7639787 6.0099766 23 CL 10.2799059 2.7156319 * 9.7663130 4.0149179 5.5417441 24 H 3.4288429 9.4424387 2.1632310 * 9.7303323 2.8177179 * 25 H 9.4455017 3.4275863 9.7345981 2.1629914 * 6.8417791 26 H 1.0829699 * 11.7097095 2.1657459 * 11.4915953 5.9932883 27 H 11.7119765 1.0851445 * 11.4943689 2.1650336 * 7.4970819 28 H 2.1402317 * 11.4638032 1.0846332 * 11.5442149 5.0099112 29 H 11.4638073 2.1394721 * 11.5450678 1.0857936 * 8.0433880 30 O 4.6069494 7.0474371 5.2304093 6.4807846 4.4266528 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4307379 7.6736211 3.2884854 4.9976538 5.7128806 2 N 4.0994910 5.0170623 6.1368794 2.8214241 * 6.5414044 3 N 1.0135839 * 6.1359762 5.0179541 6.5398823 2.8229652 * 4 C 2.7262228 * 4.7441044 5.8584043 4.1332265 5.2591642 5 C 2.0965400 * 5.8553058 4.7470921 5.2560255 4.1359531 6 C 4.2563949 2.7343158 * 8.1475154 3.4417038 7.0662018 7 C 3.2779404 8.1486437 2.7342379 * 7.0671036 3.4412053 8 C 4.8208915 4.0452284 7.5196659 2.1641202 * 7.4930483 9 C 2.1608061 * 7.5188758 4.0450598 7.4906879 2.1663006 * 10 C 2.7846139 * 3.3265656 7.2500936 4.4923529 5.6003003 11 C 3.2934773 7.2479983 3.3284071 5.6013639 4.4887929 12 C 5.3498185 1.7470572 * 9.5434169 3.9123300 8.1695728 13 C 4.5286565 9.5432648 1.7474716 * 8.1686233 3.9127276 14 C 6.2127152 4.5752476 8.4265029 1.0841150 * 8.8705517 15 C 2.8860921 * 8.4240674 4.5747451 8.8667519 1.0853397 * 16 C 6.6238765 2.7158058 * 10.2799059 3.4288429 9.4455017 17 C 4.9149281 10.2775736 2.7156319 * 9.4424387 3.4275863 18 C 6.9672787 4.0170459 9.7663130 2.1632310 * 9.7345981 19 C 4.2377393 9.7639787 4.0149179 9.7303323 2.1629914 * 20 H 4.6725938 6.0099766 5.5417441 2.8177179 * 6.8417791 21 H 0.0000000 5.5379923 6.0111397 6.8368813 2.8228873 * 22 CL 5.5379923 0.0000000 10.5735810 5.6592741 8.2273966 23 CL 6.0111397 10.5735810 0.0000000 8.2265270 5.6599825 24 H 6.8368813 5.6592741 8.2265270 0.0000000 9.3609790 25 H 2.8228873 * 8.2273966 5.6599825 9.3609790 0.0000000 26 H 7.4927319 2.8444110 * 11.3579136 4.3211491 10.3123152 27 H 5.9958279 11.3576714 2.8450701 * 10.3114968 4.3206759 28 H 8.0412806 4.8560372 10.5459315 2.4837903 * 10.7960799 29 H 5.0116609 10.5438216 4.8550718 10.7928902 2.4815211 * 30 O 2.2559421 * 3.2842810 7.6736355 5.7046114 5.0040873 26 H 27 H 28 H 29 H 30 O 1 O 8.1295650 5.3762590 7.2641329 6.3170310 5.2506208 2 N 5.2326707 7.7938908 4.6210886 8.0275256 3.5048855 3 N 7.7930505 5.2333390 8.0290666 4.6196481 2.9005635 * 4 C 5.6994000 7.0452615 5.6221627 6.9416148 2.4136790 * 5 C 7.0422688 5.7023908 6.9411640 5.6225309 2.9759284 * 6 C 3.3929750 9.3614472 3.8621108 9.0498941 2.4664201 * 7 C 9.3631406 3.3912100 9.0539491 3.8581021 5.0649466 8 C 3.8643454 9.1251834 3.3649413 9.1947930 3.5405453 9 C 9.1241055 3.8647935 9.1957535 3.3640251 4.2707010 10 C 4.7629447 8.1384097 5.3070063 7.6439305 1.2305951 * 11 C 8.1382138 4.7617764 7.6472577 5.3016632 4.4671573 12 C 2.1430001 * 10.7157002 3.3825241 10.2781434 3.2502722 13 C 10.7157808 2.1430474 * 10.2803514 3.3807937 6.4367950 14 C 3.4245740 10.2715884 2.1416834 * 10.5025999 4.8325020 15 C 10.2688192 3.4253445 10.5019969 2.1422020 * 5.1411733 16 C 1.0829699 * 11.7119765 2.1402317 * 11.4638073 4.6069494 17 C 11.7097095 1.0851445 * 11.4638032 2.1394721 * 7.0474371 18 C 2.1657459 * 11.4943689 1.0846332 * 11.5450678 5.2304093 19 C 11.4915953 2.1650336 * 11.5442149 1.0857936 * 6.4807846 20 H 5.9932883 7.4970819 5.0099112 8.0433880 4.4266528 21 H 7.4927319 5.9958279 8.0412806 5.0116609 2.2559421 * 22 CL 2.8444110 * 11.3576714 4.8560372 10.5438216 3.2842810 23 CL 11.3579136 2.8450701 * 10.5459315 4.8550718 7.6736355 24 H 4.3211491 10.3114968 2.4837903 * 10.7928902 5.7046114 25 H 10.3123152 4.3206759 10.7960799 2.4815211 * 5.0040873 26 H 0.0000000 12.7429737 2.4732447 * 12.4064194 5.3694259 27 H 12.7429737 0.0000000 12.4086842 2.4724125 * 8.1319047 28 H 2.4732447 * 12.4086842 0.0000000 12.5594997 6.3114244 29 H 12.4064194 2.4724125 * 12.5594997 0.0000000 7.2666043 30 O 5.3694259 8.1319047 6.3114244 7.2666043 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 5378.3 ( 89.6 MIN) TOTAL WALL CLOCK TIME= 5378.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.11 TOTAL CPU TIME= 5379.4 ( 89.7 MIN) TOTAL WALL CLOCK TIME= 5379.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 4.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 6.00E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5153206470 -1794.5153206470 0.093726706 0.023475237 1562701494 57219391 2 1 0 -1794.5282502069 -0.0129295598 0.045811089 0.020206399 1562706612 57224010 3 2 0 -1794.5257960532 0.0024541537 0.030853279 0.028643087 1562770206 57211042 4 3 0 -1794.5324367613 -0.0066407081 0.003533744 0.003826146 1562726006 57219583 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -1794.5326081990 -0.0001714377 0.018309772 0.003436575 1562731837 57218767 6 5 0 -1794.5326659526 -0.0000577536 0.003082370 0.001753136 1562721576 57219835 7 6 0 -1794.5326196752 0.0000462774 0.001921783 0.003112544 1562722870 57219905 8 7 0 -1794.5327174946 -0.0000978194 0.000460408 0.000856603 1562722197 57219904 9 8 0 -1794.5327243826 -0.0000068880 0.000124585 0.000106346 1562722233 57219868 10 9 0 -1794.5327245224 -0.0000001397 0.000046712 0.000045549 1562722184 57219887 11 10 0 -1794.5327245707 -0.0000000483 0.000012593 0.000015670 1562722259 57219879 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 796.0 SECONDS ( 72.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.2, LAST ITERATION= 80.1 TIME TO SOLVE SCF EQUATIONS= 11.5 SECONDS ( 1.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5327245707 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7545080443 TOTAL ELECTRON NUMBER = 167.9989095449 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 811.29 TOTAL CPU TIME= 6190.7 ( 103.2 MIN) TOTAL WALL CLOCK TIME= 6190.7 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.95 TOTAL CPU TIME= 6191.7 ( 103.2 MIN) TOTAL WALL CLOCK TIME= 6191.7 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 143.65 TOTAL CPU TIME= 6335.3 ( 105.6 MIN) TOTAL WALL CLOCK TIME= 6335.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.88 TOTAL CPU TIME= 6424.2 ( 107.1 MIN) TOTAL WALL CLOCK TIME= 6424.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 4 ENERGY= -1794.5327246 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0018623 0.0244773 0.0024825 2 N 7.0 0.0023523 -0.0020342 -0.0004931 3 N 7.0 -0.0030795 0.0013338 -0.0003871 4 C 6.0 -0.0007613 0.0015508 -0.0000096 5 C 6.0 0.0033730 -0.0018653 0.0009452 6 C 6.0 0.0003847 -0.0000664 -0.0016306 7 C 6.0 -0.0035520 -0.0017028 0.0018680 8 C 6.0 -0.0005500 0.0005321 0.0008525 9 C 6.0 -0.0004611 0.0010801 0.0015783 10 C 6.0 -0.0003194 0.0087494 0.0011303 11 C 6.0 -0.0018332 -0.0239489 -0.0046039 12 C 6.0 0.0012399 0.0008666 0.0005678 13 C 6.0 -0.0010306 -0.0021339 -0.0038707 14 C 6.0 0.0002117 -0.0006446 0.0014956 15 C 6.0 0.0008884 0.0022564 0.0005724 16 C 6.0 -0.0004523 0.0007071 0.0006449 17 C 6.0 0.0035692 -0.0016406 0.0042179 18 C 6.0 -0.0012353 -0.0006931 -0.0024265 19 C 6.0 0.0010632 0.0032309 -0.0027654 20 H 1.0 -0.0011226 0.0020271 0.0000164 21 H 1.0 0.0016287 -0.0012379 -0.0000900 22 CL 17.0 -0.0001845 -0.0001990 -0.0000940 23 CL 17.0 0.0000357 0.0005086 0.0007424 24 H 1.0 -0.0002267 0.0005459 -0.0005159 25 H 1.0 0.0002157 -0.0014598 0.0001208 26 H 1.0 0.0006813 -0.0005955 0.0000976 27 H 1.0 -0.0020534 0.0008279 -0.0008850 28 H 1.0 0.0003080 -0.0000785 0.0007597 29 H 1.0 -0.0007808 -0.0005236 0.0003026 30 O 8.0 -0.0001710 -0.0098698 -0.0006234 MAXIMUM GRADIENT = 0.0244773 RMS GRADIENT = 0.0041696 NSERCH: 4 E= -1794.5327245707 GRAD. MAX= 0.0244773 R.M.S.= 0.0041696 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0316475630 PREDICTED ENERGY CHANGE WAS -0.0373525753 RATIO= 0.847 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 942.455654 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02534906 TRIM/QA STEP HAS LENGTH = 0.353553 RADIUS OF STEP TAKEN= 0.35355 CURRENT TRUST RADIUS= 0.35355 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6938810696 1.9965398835 -0.0214235043 N 7.0 1.1529544269 1.4590306310 -0.0013562986 N 7.0 -1.1525694567 -1.4584739011 0.0195183310 C 6.0 0.6572261086 0.1742411237 -0.0025536546 C 6.0 -0.6589026363 -0.1731493455 -0.0246373053 C 6.0 2.9938647433 0.0920162796 0.0152038390 C 6.0 -2.9933467701 -0.0927731191 -0.0342746643 C 6.0 2.5365470971 1.4342010092 -0.0208123905 C 6.0 -2.5361463698 -1.4346088842 -0.0151109869 C 6.0 1.8054446406 -0.7808858550 -0.0323812791 C 6.0 -1.8056397668 0.7813790404 0.1000714845 C 6.0 4.3691413569 -0.1552464742 -0.0101693065 C 6.0 -4.3685012219 0.1541667015 0.0610305956 C 6.0 3.4197488371 2.5094859297 -0.0290024485 C 6.0 -3.4179660885 -2.5100316568 0.0071114116 C 6.0 5.2680598670 0.9049961784 -0.0084200585 C 6.0 -5.2674246780 -0.9044109050 -0.0683751045 C 6.0 4.7814255671 2.2180893617 0.0441027011 C 6.0 -4.7806863785 -2.2172883071 0.0396140185 H 1.0 0.5461234820 2.2688595348 0.0087454070 H 1.0 -0.5465524556 -2.2685536694 0.0034569249 CL 17.0 4.9753190858 -1.7930553282 0.0008337999 CL 17.0 -4.9764233027 1.7913245682 -0.0158449008 H 1.0 3.0634247674 3.5336709953 -0.0002167606 H 1.0 -3.0631626418 -3.5349420488 0.0153362914 H 1.0 6.3327532745 0.7069045733 0.0121855113 H 1.0 -6.3351849195 -0.7073550044 -0.0087341479 H 1.0 5.4952074528 3.0332282487 -0.0078262194 H 1.0 -5.4937144736 -3.0317451862 -0.0140861093 O 8.0 1.6940315232 -1.9956143743 -0.0118251757 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8972040 * 3.4974011 2.9746989 * 2.4039014 * 2 N 2.8972040 * 0.0000000 3.7185627 1.3771100 * 2.4387250 * 3 N 3.4974011 3.7185627 0.0000000 2.4375409 * 1.3775761 * 4 C 2.9746989 * 1.3771100 * 2.4375409 * 0.0000000 1.3613826 * 5 C 2.4039014 * 2.4387250 * 1.3775761 * 1.3613826 * 0.0000000 6 C 5.0599914 2.2930227 * 4.4268448 2.3381523 * 3.6625960 7 C 2.4604888 * 4.4273008 2.2927044 * 3.6604624 2.3358473 * 8 C 4.2676396 1.3839522 * 4.6881527 2.2626709 * 3.5769385 9 C 3.5330203 4.6885823 1.3842160 * 3.5757774 2.2617283 * 10 C 4.4676050 2.3332235 * 3.0350727 1.4938417 * 2.5381905 * 11 C 1.2263225 * 3.0369028 2.3345087 * 2.5386722 * 1.4972250 * 12 C 6.4335490 3.5985868 5.6734975 3.7265178 5.0280967 13 C 3.2488045 5.6738906 3.5978535 5.0261696 3.7249962 14 C 5.1392978 2.4985151 * 6.0541848 3.6174023 4.8817977 15 C 4.8251912 6.0536635 2.4975887 * 4.8798161 3.6158620 16 C 7.0470035 4.1522400 6.8418749 4.6683857 6.0242464 17 C 4.6030353 6.8419014 4.1529200 6.0224007 4.6663832 18 C 6.4794270 3.7072954 6.9806890 4.6030983 5.9430563 19 C 5.2238339 6.9803361 3.7066745 5.9407140 4.6012752 20 H 2.2566986 * 1.0120122 * 4.0961797 2.0975933 * 2.7233453 * 21 H 4.4167867 4.0967343 1.0118023 * 2.7233005 * 2.0986022 * 22 CL 7.6707078 5.0186193 6.1370442 4.7451232 5.8625249 23 CL 3.2889555 6.1383956 5.0183960 5.8611553 4.7434397 24 H 4.9995180 2.8202891 * 6.5342565 4.1322592 5.2532690 25 H 5.6985591 6.5357237 2.8217200 * 5.2535371 4.1332450 26 H 8.1296462 5.2341373 7.7922381 5.7004874 7.0469215 27 H 5.3714905 7.7952237 5.2368388 7.0477700 5.7013866 28 H 7.2634635 4.6187987 8.0230340 5.6195995 6.9393235 29 H 6.3025740 8.0215608 4.6175591 6.9363212 5.6166794 30 O 5.2359660 3.4967765 2.8970053 * 2.4048543 * 2.9762127 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0599914 2.4604888 * 4.2676396 3.5330203 4.4676050 2 N 2.2930227 * 4.4273008 1.3839522 * 4.6885823 2.3332235 * 3 N 4.4268448 2.2927044 * 4.6881527 1.3842160 * 3.0350727 4 C 2.3381523 * 3.6604624 2.2626709 * 3.5757774 1.4938417 * 5 C 3.6625960 2.3358473 * 3.5769385 2.2617283 * 2.5381905 * 6 C 0.0000000 5.9902669 1.4184134 * 5.7369440 1.4753185 * 7 C 5.9902669 0.0000000 5.7368595 1.4177174 * 4.8478760 8 C 1.4184134 * 5.7368595 0.0000000 5.8277201 2.3326497 * 9 C 5.7369440 1.4177174 * 5.8277201 0.0000000 4.3905654 10 C 1.4753185 * 4.8478760 2.3326497 * 4.3905654 0.0000000 11 C 4.8495017 1.4808237 * 4.3926502 2.3361313 * 3.9367685 12 C 1.3975580 * 7.3627926 2.4258727 * 7.0228051 2.6390261 * 13 C 7.3627709 1.4003971 * 7.0231673 2.4264232 * 6.2450506 14 C 2.4550949 * 6.9209519 1.3915280 * 7.1434421 3.6650424 15 C 6.9197033 2.4546188 * 7.1424070 1.3909112 * 5.5023199 16 C 2.4152552 * 8.3214813 2.7823324 * 8.1473573 3.8512954 17 C 8.3215837 2.4148186 * 8.1469837 2.7827735 * 7.0740395 18 C 2.7778401 * 8.1113077 2.3786917 * 8.1787878 4.2256555 19 C 8.1103100 2.7773381 * 8.1779540 2.3777178 * 6.7413320 20 H 3.2756870 4.2552332 2.1585446 * 4.8183643 3.2997770 21 H 4.2552300 3.2744842 4.8183487 2.1573810 * 2.7832230 * 22 CL 2.7349338 * 8.1481180 4.0451528 7.5200300 3.3277161 23 CL 8.1494849 2.7354627 * 7.5214551 4.0449473 7.2532939 24 H 3.4423921 7.0595140 2.1646705 * 7.4859351 4.4943241 25 H 7.0599155 3.4432343 7.4866841 2.1656575 * 5.5937858 26 H 3.3950366 9.3604372 3.8653888 9.1238263 4.7657140 27 H 9.3632652 3.3979767 9.1265567 3.8680270 8.1409960 28 H 3.8610845 9.0458906 3.3631426 9.1904443 5.3068276 29 H 9.0442106 3.8587308 9.1885702 3.3612579 7.6383523 30 O 2.4593696 * 5.0589351 3.5317909 4.2672172 1.2200003 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2263225 * 6.4335490 3.2488045 5.1392978 4.8251912 2 N 3.0369028 3.5985868 5.6738906 2.4985151 * 6.0536635 3 N 2.3345087 * 5.6734975 3.5978535 6.0541848 2.4975887 * 4 C 2.5386722 * 3.7265178 5.0261696 3.6174023 4.8798161 5 C 1.4972250 * 5.0280967 3.7249962 4.8817977 3.6158620 6 C 4.8495017 1.3975580 * 7.3627709 2.4550949 * 6.9197033 7 C 1.4808237 * 7.3627926 1.4003971 * 6.9209519 2.4546188 * 8 C 4.3926502 2.4258727 * 7.0231673 1.3915280 * 7.1424070 9 C 2.3361313 * 7.0228051 2.4264232 * 7.1434421 1.3909112 * 10 C 3.9367685 2.6390261 * 6.2450506 3.6650424 5.5023199 11 C 0.0000000 6.2463863 2.6387835 * 5.5052429 3.6662818 12 C 6.2463863 0.0000000 8.7434092 2.8288690 * 8.1353767 13 C 2.6387835 * 8.7434092 0.0000000 8.1371047 2.8292008 * 14 C 5.5052429 2.8288690 * 8.1371047 0.0000000 8.4824057 15 C 3.6662818 8.1353767 2.8292008 * 8.4824057 0.0000000 16 C 7.0756115 1.3900259 * 9.6660167 2.4476651 * 9.3332579 17 C 3.8541169 9.6658181 1.3947744 * 9.3339823 2.4503496 * 18 C 6.7421583 2.4094910 * 9.3798307 1.3944246 * 9.4650156 19 C 4.2245193 9.3794372 2.4071049 * 9.4654234 1.3941885 * 20 H 2.7841927 * 4.5268216 5.3505323 2.8839294 * 6.2090104 21 H 3.3010187 5.3507288 4.5255034 6.2098520 2.8815519 * 22 CL 7.2538930 1.7464222 * 9.5447512 4.5752104 8.4238548 23 CL 3.3297590 9.5461380 1.7480746 * 8.4268402 4.5750389 24 H 5.5940109 3.9131965 8.1644549 1.0847813 * 8.8619875 25 H 4.4965733 8.1646883 3.9135048 8.8637022 1.0846172 * 26 H 8.1392083 2.1446622 * 10.7156312 3.4258708 10.2676790 27 H 4.7691663 10.7185553 2.1482392 * 10.2716702 3.4292944 28 H 7.6409971 3.3814792 10.2755285 2.1406268 * 10.4963144 29 H 5.3061138 10.2737620 3.3796127 10.4954892 2.1404125 * 30 O 4.4689946 3.2470247 6.4328197 4.8243470 5.1378501 16 C 17 C 18 C 19 C 20 H 1 O 7.0470035 4.6030353 6.4794270 5.2238339 2.2566986 * 2 N 4.1522400 6.8419014 3.7072954 6.9803361 1.0120122 * 3 N 6.8418749 4.1529200 6.9806890 3.7066745 4.0961797 4 C 4.6683857 6.0224007 4.6030983 5.9407140 2.0975933 * 5 C 6.0242464 4.6663832 5.9430563 4.6012752 2.7233453 * 6 C 2.4152552 * 8.3215837 2.7778401 * 8.1103100 3.2756870 7 C 8.3214813 2.4148186 * 8.1113077 2.7773381 * 4.2552332 8 C 2.7823324 * 8.1469837 2.3786917 * 8.1779540 2.1585446 * 9 C 8.1473573 2.7827735 * 8.1787878 2.3777178 * 4.8183643 10 C 3.8512954 7.0740395 4.2256555 6.7413320 3.2997770 11 C 7.0756115 3.8541169 6.7421583 4.2245193 2.7841927 * 12 C 1.3900259 * 9.6658181 2.4094910 * 9.3794372 4.5268216 13 C 9.6660167 1.3947744 * 9.3798307 2.4071049 * 5.3505323 14 C 2.4476651 * 9.3339823 1.3944246 * 9.4654234 2.8839294 * 15 C 9.3332579 2.4503496 * 9.4650156 1.3941885 * 6.2090104 16 C 0.0000000 10.6899010 1.4013512 * 10.5227501 4.9149874 17 C 10.6899010 0.0000000 10.5234049 1.4043585 * 6.6236648 18 C 1.4013512 * 10.5234049 0.0000000 10.5407106 4.2357539 19 C 10.5227501 1.4043585 * 10.5407106 0.0000000 6.9642931 20 H 4.9149874 6.6236648 4.2357539 6.9642931 0.0000000 21 H 6.6242944 4.9145376 6.9655558 4.2345986 4.6671284 22 CL 2.7139021 * 10.2814531 4.0160613 9.7653018 6.0097411 23 CL 10.2827559 2.7119054 * 9.7673608 4.0137720 5.5432091 24 H 3.4308038 9.4395058 2.1643119 * 9.7265204 2.8172032 * 25 H 9.4404917 3.4329976 9.7280914 2.1648761 * 6.8345521 26 H 1.0831606 * 11.7118298 2.1659446 * 11.4917447 5.9937300 27 H 11.7147329 1.0874282 * 11.4952184 2.1676489 * 7.4973705 28 H 2.1403196 * 11.4604938 1.0847270 * 11.5396780 5.0077906 29 H 11.4592212 2.1400247 * 11.5387457 1.0838048 * 8.0359551 30 O 4.6029590 7.0466868 5.2240242 6.4787157 4.4163168 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4167867 7.6707078 3.2889555 4.9995180 5.6985591 2 N 4.0967343 5.0186193 6.1383956 2.8202891 * 6.5357237 3 N 1.0118023 * 6.1370442 5.0183960 6.5342565 2.8217200 * 4 C 2.7233005 * 4.7451232 5.8611553 4.1322592 5.2535371 5 C 2.0986022 * 5.8625249 4.7434397 5.2532690 4.1332450 6 C 4.2552300 2.7349338 * 8.1494849 3.4423921 7.0599155 7 C 3.2744842 8.1481180 2.7354627 * 7.0595140 3.4432343 8 C 4.8183487 4.0451528 7.5214551 2.1646705 * 7.4866841 9 C 2.1573810 * 7.5200300 4.0449473 7.4859351 2.1656575 * 10 C 2.7832230 * 3.3277161 7.2532939 4.4943241 5.5937858 11 C 3.3010187 7.2538930 3.3297590 5.5940109 4.4965733 12 C 5.3507288 1.7464222 * 9.5461380 3.9131965 8.1646883 13 C 4.5255034 9.5447512 1.7480746 * 8.1644549 3.9135048 14 C 6.2098520 4.5752104 8.4268402 1.0847813 * 8.8637022 15 C 2.8815519 * 8.4238548 4.5750389 8.8619875 1.0846172 * 16 C 6.6242944 2.7139021 * 10.2827559 3.4308038 9.4404917 17 C 4.9145376 10.2814531 2.7119054 * 9.4395058 3.4329976 18 C 6.9655558 4.0160613 9.7673608 2.1643119 * 9.7280914 19 C 4.2345986 9.7653018 4.0137720 9.7265204 2.1648761 * 20 H 4.6671284 6.0097411 5.5432091 2.8172032 * 6.8345521 21 H 0.0000000 5.5423074 6.0088884 6.8335759 2.8173050 * 22 CL 5.5423074 0.0000000 10.5775817 5.6594482 8.2250573 23 CL 6.0088884 10.5775817 0.0000000 8.2264921 5.6595631 24 H 6.8335759 5.6594482 8.2264921 0.0000000 9.3541758 25 H 2.8173050 * 8.2250573 5.6595631 9.3541758 0.0000000 26 H 7.4952168 2.8447418 * 11.3610839 4.3219522 10.3090498 27 H 5.9954779 11.3624970 2.8442369 * 10.3111706 4.3245760 28 H 8.0381516 4.8542118 10.5450197 2.4827541 * 10.7882851 29 H 5.0057148 10.5420700 4.8507314 10.7856161 2.4822681 * 30 O 2.2571987 * 3.2875581 7.6704557 5.6963470 5.0001164 26 H 27 H 28 H 29 H 30 O 1 O 8.1296462 5.3714905 7.2634635 6.3025740 5.2359660 2 N 5.2341373 7.7952237 4.6187987 8.0215608 3.4967765 3 N 7.7922381 5.2368388 8.0230340 4.6175591 2.8970053 * 4 C 5.7004874 7.0477700 5.6195995 6.9363212 2.4048543 * 5 C 7.0469215 5.7013866 6.9393235 5.6166794 2.9762127 * 6 C 3.3950366 9.3632652 3.8610845 9.0442106 2.4593696 * 7 C 9.3604372 3.3979767 9.0458906 3.8587308 5.0589351 8 C 3.8653888 9.1265567 3.3631426 9.1885702 3.5317909 9 C 9.1238263 3.8680270 9.1904443 3.3612579 4.2672172 10 C 4.7657140 8.1409960 5.3068276 7.6383523 1.2200003 * 11 C 8.1392083 4.7691663 7.6409971 5.3061138 4.4689946 12 C 2.1446622 * 10.7185553 3.3814792 10.2737620 3.2470247 13 C 10.7156312 2.1482392 * 10.2755285 3.3796127 6.4328197 14 C 3.4258708 10.2716702 2.1406268 * 10.4954892 4.8243470 15 C 10.2676790 3.4292944 10.4963144 2.1404125 * 5.1378501 16 C 1.0831606 * 11.7147329 2.1403196 * 11.4592212 4.6029590 17 C 11.7118298 1.0874282 * 11.4604938 2.1400247 * 7.0466868 18 C 2.1659446 * 11.4952184 1.0847270 * 11.5387457 5.2240242 19 C 11.4917447 2.1676489 * 11.5396780 1.0838048 * 6.4787157 20 H 5.9937300 7.4973705 5.0077906 8.0359551 4.4163168 21 H 7.4952168 5.9954779 8.0381516 5.0057148 2.2571987 * 22 CL 2.8447418 * 11.3624970 4.8542118 10.5420700 3.2875581 23 CL 11.3610839 2.8442369 * 10.5450197 4.8507314 7.6704557 24 H 4.3219522 10.3111706 2.4827541 * 10.7856161 5.6963470 25 H 10.3090498 4.3245760 10.7882851 2.4822681 * 5.0001164 26 H 0.0000000 12.7466555 2.4725827 * 12.4033678 5.3686055 27 H 12.7466555 0.0000000 12.4076649 2.4720216 * 8.1319087 28 H 2.4725827 * 12.4076649 0.0000000 12.5515078 6.3038252 29 H 12.4033678 2.4720216 * 12.5515078 0.0000000 7.2620427 30 O 5.3686055 8.1319087 6.3038252 7.2620427 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 6424.3 ( 107.1 MIN) TOTAL WALL CLOCK TIME= 6424.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 6425.4 ( 107.1 MIN) TOTAL WALL CLOCK TIME= 6425.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.4929149581 -1794.4929149581 0.163141015 0.017551761 1601706989 57209504 2 1 0 -1794.5216514892 -0.0287365311 0.011399040 0.003700910 1601672388 57219703 3 2 0 -1794.5214016874 0.0002498019 0.009133022 0.007618402 1601685037 57216926 4 3 0 -1794.5220295729 -0.0006278856 0.002697921 0.002620980 1601676048 57218857 5 4 0 -1794.5221001777 -0.0000706048 0.000783176 0.000462131 1601679355 57218292 6 5 0 -1794.5221057377 -0.0000055600 0.000256635 0.000311729 1601679431 57218268 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5217676924 0.0003380454 0.017567126 0.003300370 1601679451 57218318 8 7 0 -1794.5218661678 -0.0000984754 0.001262455 0.000540202 1601671458 57219215 9 8 0 -1794.5218523536 0.0000138141 0.000767779 0.001423577 1601671085 57219357 10 9 0 -1794.5218704770 -0.0000181234 0.000267229 0.000377293 1601671958 57219213 11 10 0 -1794.5218715931 -0.0000011161 0.000099261 0.000075303 1601671590 57219222 12 11 0 -1794.5218716623 -0.0000000692 0.000039555 0.000021340 1601671695 57219227 13 12 0 -1794.5218716756 -0.0000000133 0.000013605 0.000009035 1601671769 57219220 14 13 0 -1794.5218716765 -0.0000000009 0.000005000 0.000004140 1601671765 57219222 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 993.6 SECONDS ( 71.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.0, LAST ITERATION= 83.3 TIME TO SOLVE SCF EQUATIONS= 15.2 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5218716765 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7566276391 TOTAL ELECTRON NUMBER = 167.9989415665 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1012.52 TOTAL CPU TIME= 7437.9 ( 124.0 MIN) TOTAL WALL CLOCK TIME= 7437.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.95 TOTAL CPU TIME= 7438.9 ( 124.0 MIN) TOTAL WALL CLOCK TIME= 7438.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.01 TOTAL CPU TIME= 7584.9 ( 126.4 MIN) TOTAL WALL CLOCK TIME= 7584.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 86.02 TOTAL CPU TIME= 7670.9 ( 127.8 MIN) TOTAL WALL CLOCK TIME= 7670.9 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 5 ENERGY= -1794.5218717 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000159 0.0008123 -0.0150320 2 N 7.0 0.0007062 0.0002258 0.0011622 3 N 7.0 -0.0000193 0.0000635 0.0059141 4 C 6.0 0.0026882 0.0003867 0.0078582 5 C 6.0 -0.0033536 -0.0009368 -0.0231077 6 C 6.0 -0.0010291 -0.0004609 0.0099717 7 C 6.0 0.0016674 -0.0018862 -0.0282782 8 C 6.0 -0.0000456 0.0002582 -0.0048420 9 C 6.0 -0.0011269 -0.0000708 -0.0010858 10 C 6.0 -0.0007391 -0.0049918 -0.0106820 11 C 6.0 0.0001929 0.0006768 0.0446995 12 C 6.0 0.0018241 0.0005509 -0.0024661 13 C 6.0 -0.0006916 0.0012252 0.0269654 14 C 6.0 -0.0014468 -0.0005952 -0.0090067 15 C 6.0 0.0023828 0.0007235 -0.0030867 16 C 6.0 0.0000737 -0.0008850 -0.0066729 17 C 6.0 0.0004815 0.0003075 -0.0265488 18 C 6.0 -0.0003132 -0.0001632 0.0159048 19 C 6.0 0.0005644 -0.0005880 0.0190117 20 H 1.0 -0.0005186 0.0005302 0.0005883 21 H 1.0 0.0004477 -0.0004426 0.0005881 22 CL 17.0 -0.0001710 0.0003355 0.0007951 23 CL 17.0 -0.0000118 -0.0007811 -0.0042940 24 H 1.0 -0.0002605 0.0009187 0.0019135 25 H 1.0 0.0001526 -0.0009508 -0.0009542 26 H 1.0 0.0008420 -0.0003572 0.0009813 27 H 1.0 -0.0031288 0.0007729 0.0043919 28 H 1.0 0.0000479 -0.0001995 -0.0043853 29 H 1.0 0.0002687 0.0008528 -0.0035892 30 O 8.0 0.0004997 0.0046685 0.0032856 MAXIMUM GRADIENT = 0.0446995 RMS GRADIENT = 0.0083523 NSERCH: 5 E= -1794.5218716765 GRAD. MAX= 0.0446995 R.M.S.= 0.0083523 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0108528942 PREDICTED ENERGY CHANGE WAS -0.0039140163 RATIO= -2.773 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 360.701561 TRIM/QA LAMBDA FOR NON-TS MODES = -0.25049964 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6949262731 1.9779191060 -0.0047041992 N 7.0 1.1514527359 1.4590370386 -0.0021270826 N 7.0 -1.1507798170 -1.4577660226 0.0124662753 C 6.0 0.6570530154 0.1724416368 -0.0124145109 C 6.0 -0.6619711072 -0.1699706925 0.0036783803 C 6.0 2.9932569936 0.0920205840 0.0043169741 C 6.0 -2.9897094064 -0.0896713937 -0.0007093198 C 6.0 2.5364462760 1.4336437304 -0.0157051343 C 6.0 -2.5352499790 -1.4349135398 -0.0152818671 C 6.0 1.8062415395 -0.7847693018 -0.0203265693 C 6.0 -1.8048160628 0.7947671830 0.0479615749 C 6.0 4.3677138782 -0.1560741250 -0.0080132596 C 6.0 -4.3665727117 0.1541192226 0.0314301555 C 6.0 3.4198453684 2.5093822913 -0.0192651645 C 6.0 -3.4196072497 -2.5111818825 0.0101723986 C 6.0 5.2675834386 0.9041361604 -0.0008562533 C 6.0 -5.2691880610 -0.9028438278 -0.0399663644 C 6.0 4.7827821245 2.2185029695 0.0266451584 C 6.0 -4.7822613435 -2.2185573450 0.0191965677 H 1.0 0.5469874576 2.2662853602 0.0083207709 H 1.0 -0.5487309968 -2.2671727861 0.0027572196 CL 17.0 4.9758978101 -1.7926969855 -0.0001505676 CL 17.0 -4.9764078544 1.7903448713 -0.0111747988 H 1.0 3.0636647622 3.5328858950 -0.0020290972 H 1.0 -3.0628271934 -3.5333483794 0.0164549960 H 1.0 6.3320195291 0.7078455748 0.0112819917 H 1.0 -6.3322204713 -0.7085905927 -0.0133342547 H 1.0 5.4944459632 3.0331281518 -0.0029550070 H 1.0 -5.4924483501 -3.0311408696 -0.0099790242 O 8.0 1.6934959859 -1.9877620319 -0.0155299883 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8932886 * 3.4785518 2.9650658 * 2.3833794 * 2 N 2.8932886 * 0.0000000 3.7159424 1.3783558 * 2.4376640 * 3 N 3.4785518 3.7159424 0.0000000 2.4344313 * 1.3774716 * 4 C 2.9650658 * 1.3783558 * 2.4344313 * 0.0000000 1.3628389 * 5 C 2.3833794 * 2.4376640 * 1.3774716 * 1.3628389 * 0.0000000 6 C 5.0532917 2.2936910 * 4.4243583 2.3376476 * 3.6646053 7 C 2.4395511 * 4.4212808 2.2920555 * 3.6561888 2.3291271 * 8 C 4.2662478 1.3852929 * 4.6857956 2.2633516 * 3.5779643 9 C 3.5147806 4.6868859 1.3849368 * 3.5741289 2.2604454 * 10 C 4.4599179 2.3374658 * 3.0328164 1.4956436 * 2.5437428 * 11 C 1.1894107 * 3.0303941 2.3458323 * 2.5400263 * 1.4962536 * 12 C 6.4272501 3.5990213 5.6699730 3.7251773 5.0297178 13 C 3.2350033 5.6703211 3.5972014 5.0238505 3.7188543 14 C 5.1423296 2.4998248 * 6.0522630 3.6186130 4.8826923 15 C 4.8090304 6.0545338 2.5014532 * 4.8807278 3.6174396 16 C 7.0448255 4.1533659 6.8391627 4.6682439 6.0260554 17 C 4.5907936 6.8413845 4.1559565 6.0230666 4.6653463 18 C 6.4822503 3.7100094 6.9801370 4.6053809 5.9456431 19 C 5.2098583 6.9809826 3.7103244 5.9417183 4.6014932 20 H 2.2604207 * 1.0085322 * 4.0927973 2.0968371 * 2.7197327 * 21 H 4.3971155 4.0957647 1.0088094 * 2.7213717 * 2.1002573 * 22 CL 7.6627319 5.0199759 6.1358387 4.7449279 5.8667556 23 CL 3.2868446 6.1368169 5.0185868 5.8611854 4.7389263 24 H 5.0062079 2.8208871 * 6.5321022 4.1333369 5.2527652 25 H 5.6785271 6.5333309 2.8220530 * 5.2508306 4.1323822 26 H 8.1268199 5.2347627 7.7898755 5.7002161 7.0488669 27 H 5.3592823 7.7912836 5.2353851 7.0445839 5.6957992 28 H 7.2663982 4.6194538 8.0204360 5.6199633 6.9398384 29 H 6.2858479 8.0189264 4.6180188 6.9339249 5.6142668 30 O 5.2161432 3.4891853 2.8933690 * 2.3959765 * 2.9753923 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0532917 2.4395511 * 4.2662478 3.5147806 4.4599179 2 N 2.2936910 * 4.4212808 1.3852929 * 4.6868859 2.3374658 * 3 N 4.4243583 2.2920555 * 4.6857956 1.3849368 * 3.0328164 4 C 2.3376476 * 3.6561888 2.2633516 * 3.5741289 1.4956436 * 5 C 3.6646053 2.3291271 * 3.5779643 2.2604454 * 2.5437428 * 6 C 0.0000000 5.9857267 1.4174024 * 5.7355297 1.4759314 * 7 C 5.9857267 0.0000000 5.7322867 1.4200078 * 4.8461006 8 C 1.4174024 * 5.7322867 0.0000000 5.8267250 2.3355035 * 9 C 5.7355297 1.4200078 * 5.8267250 0.0000000 4.3899045 10 C 1.4759314 * 4.8461006 2.3355035 * 4.3899045 0.0000000 11 C 4.8494600 1.4793825 * 4.3884821 2.3471279 * 3.9419964 12 C 1.3967229 * 7.3577266 2.4250367 * 7.0204268 2.6375272 * 13 C 7.3601416 1.3986491 * 7.0207603 2.4250670 * 6.2440232 14 C 2.4548261 * 6.9164888 1.3919842 * 7.1428738 3.6681267 15 C 6.9210928 2.4593990 * 7.1440109 1.3932298 * 5.5037193 16 C 2.4149781 * 8.3168827 2.7820332 * 8.1458929 3.8514502 17 C 8.3222422 2.4204986 * 8.1478641 2.7853411 * 7.0764420 18 C 2.7793571 * 8.1080233 2.3798786 * 8.1794134 4.2286694 19 C 8.1115767 2.7831267 * 8.1794420 2.3799887 * 6.7428244 20 H 3.2728700 4.2495692 2.1568068 * 4.8165982 3.3008296 21 H 4.2557578 3.2710702 4.8181638 2.1538892 * 2.7827951 * 22 CL 2.7355155 * 8.1456243 4.0448041 7.5196795 3.3261158 23 CL 8.1486258 2.7352406 * 7.5213186 4.0449426 7.2550417 24 H 3.4415914 7.0545207 2.1644778 * 7.4851221 4.4970651 25 H 7.0583003 3.4444959 7.4849120 2.1639717 * 5.5914104 26 H 3.3950882 9.3557900 3.8644388 9.1225320 4.7656652 27 H 9.3597981 3.3993530 9.1237286 3.8658161 8.1388215 28 H 3.8608435 9.0406180 3.3627779 9.1891004 5.3084362 29 H 9.0422086 3.8621278 9.1868103 3.3605047 7.6365677 30 O 2.4526044 * 5.0532544 3.5237172 4.2647314 1.2082740 * 11 C 12 C 13 C 14 C 15 C 1 O 1.1894107 * 6.4272501 3.2350033 5.1423296 4.8090304 2 N 3.0303941 3.5990213 5.6703211 2.4998248 * 6.0545338 3 N 2.3458323 * 5.6699730 3.5972014 6.0522630 2.5014532 * 4 C 2.5400263 * 3.7251773 5.0238505 3.6186130 4.8807278 5 C 1.4962536 * 5.0297178 3.7188543 4.8826923 3.6174396 6 C 4.8494600 1.3967229 * 7.3601416 2.4548261 * 6.9210928 7 C 1.4793825 * 7.3577266 1.3986491 * 6.9164888 2.4593990 * 8 C 4.3884821 2.4250367 * 7.0207603 1.3919842 * 7.1440109 9 C 2.3471279 * 7.0204268 2.4250670 * 7.1428738 1.3932298 * 10 C 3.9419964 2.6375272 * 6.2440232 3.6681267 5.5037193 11 C 0.0000000 6.2455871 2.6407007 * 5.4992283 3.6794399 12 C 6.2455871 0.0000000 8.7398820 2.8289997 * 8.1356766 13 C 2.6407007 * 8.7398820 0.0000000 8.1349948 2.8286084 * 14 C 5.4992283 2.8289997 * 8.1349948 0.0000000 8.4844000 15 C 3.6794399 8.1356766 2.8286084 * 8.4844000 0.0000000 16 C 7.0734136 1.3906338 * 9.6633603 2.4477112 * 9.3344417 17 C 3.8589491 9.6658453 1.3917553 * 9.3350425 2.4515739 * 18 C 6.7397276 2.4108296 * 9.3793602 1.3943870 * 9.4683357 19 C 4.2362876 9.3795855 2.4088464 * 9.4672830 1.3937492 * 20 H 2.7745120 * 4.5239411 5.3483505 2.8832568 * 6.2095145 21 H 3.3098745 5.3505405 4.5209946 6.2101177 2.8812369 * 22 CL 7.2577797 1.7459908 * 9.5432094 4.5748826 8.4261992 23 CL 3.3247055 9.5446932 1.7466964 * 8.4269893 4.5746274 24 H 5.5858660 3.9126725 8.1624514 1.0838456 * 8.8636178 25 H 4.5073461 8.1620782 3.9111883 8.8623312 1.0826615 * 26 H 8.1373825 2.1459791 * 10.7129312 3.4245038 10.2691949 27 H 4.7708733 10.7141914 2.1471011 * 10.2692830 3.4253764 28 H 7.6349249 3.3823900 10.2727583 2.1397531 * 10.4976136 29 H 5.3140908 10.2707746 3.3786377 10.4941156 2.1371555 * 30 O 4.4704236 3.2413853 6.4276196 4.8171157 5.1398885 16 C 17 C 18 C 19 C 20 H 1 O 7.0448255 4.5907936 6.4822503 5.2098583 2.2604207 * 2 N 4.1533659 6.8413845 3.7100094 6.9809826 1.0085322 * 3 N 6.8391627 4.1559565 6.9801370 3.7103244 4.0927973 4 C 4.6682439 6.0230666 4.6053809 5.9417183 2.0968371 * 5 C 6.0260554 4.6653463 5.9456431 4.6014932 2.7197327 * 6 C 2.4149781 * 8.3222422 2.7793571 * 8.1115767 3.2728700 7 C 8.3168827 2.4204986 * 8.1080233 2.7831267 * 4.2495692 8 C 2.7820332 * 8.1478641 2.3798786 * 8.1794420 2.1568068 * 9 C 8.1458929 2.7853411 * 8.1794134 2.3799887 * 4.8165982 10 C 3.8514502 7.0764420 4.2286694 6.7428244 3.3008296 11 C 7.0734136 3.8589491 6.7397276 4.2362876 2.7745120 * 12 C 1.3906338 * 9.6658453 2.4108296 * 9.3795855 4.5239411 13 C 9.6633603 1.3917553 * 9.3793602 2.4088464 * 5.3483505 14 C 2.4477112 * 9.3350425 1.3943870 * 9.4672830 2.8832568 * 15 C 9.3344417 2.4515739 * 9.4683357 1.3937492 * 6.2095145 16 C 0.0000000 10.6906623 1.4011955 * 10.5238300 4.9132027 17 C 10.6906623 0.0000000 10.5256519 1.4041723 * 6.6237157 18 C 1.4011955 * 10.5256519 0.0000000 10.5440797 4.2361038 19 C 10.5238300 1.4041723 * 10.5440797 0.0000000 6.9652584 20 H 4.9132027 6.6237157 4.2361038 6.9652584 0.0000000 21 H 6.6247058 4.9138512 6.9675598 4.2338414 4.6639975 22 CL 2.7125615 * 10.2837351 4.0159354 9.7674665 6.0075499 23 CL 10.2822580 2.7092092 * 9.7686508 4.0137155 5.5438971 24 H 3.4303912 9.4399986 2.1642064 * 9.7282119 2.8174543 * 25 H 9.4386074 3.4337685 9.7281799 2.1645177 * 6.8312941 26 H 1.0824516 * 11.7125985 2.1638989 * 11.4930908 5.9912719 27 H 11.7113831 1.0809632 * 11.4940314 2.1641236 * 7.4949221 28 H 2.1410460 * 11.4607619 1.0821071 * 11.5408580 5.0065478 29 H 11.4570839 2.1401852 * 11.5386508 1.0795873 * 8.0335449 30 O 4.5975419 7.0467449 5.2190165 6.4799618 4.4059017 21 H 22 CL 23 CL 24 H 25 H 1 O 4.3971155 7.6627319 3.2868446 5.0062079 5.6785271 2 N 4.0957647 5.0199759 6.1368169 2.8208871 * 6.5333309 3 N 1.0088094 * 6.1358387 5.0185868 6.5321022 2.8220530 * 4 C 2.7213717 * 4.7449279 5.8611854 4.1333369 5.2508306 5 C 2.1002573 * 5.8667556 4.7389263 5.2527652 4.1323822 6 C 4.2557578 2.7355155 * 8.1486258 3.4415914 7.0583003 7 C 3.2710702 8.1456243 2.7352406 * 7.0545207 3.4444959 8 C 4.8181638 4.0448041 7.5213186 2.1644778 * 7.4849120 9 C 2.1538892 * 7.5196795 4.0449426 7.4851221 2.1639717 * 10 C 2.7827951 * 3.3261158 7.2550417 4.4970651 5.5914104 11 C 3.3098745 7.2577797 3.3247055 5.5858660 4.5073461 12 C 5.3505405 1.7459908 * 9.5446932 3.9126725 8.1620782 13 C 4.5209946 9.5432094 1.7466964 * 8.1624514 3.9111883 14 C 6.2101177 4.5748826 8.4269893 1.0838456 * 8.8623312 15 C 2.8812369 * 8.4261992 4.5746274 8.8636178 1.0826615 * 16 C 6.6247058 2.7125615 * 10.2822580 3.4303912 9.4386074 17 C 4.9138512 10.2837351 2.7092092 * 9.4399986 3.4337685 18 C 6.9675598 4.0159354 9.7686508 2.1642064 * 9.7281799 19 C 4.2338414 9.7674665 4.0137155 9.7282119 2.1645177 * 20 H 4.6639975 6.0075499 5.5438971 2.8174543 * 6.8312941 21 H 0.0000000 5.5449670 6.0056612 6.8330159 2.8149721 * 22 CL 5.5449670 0.0000000 10.5776509 5.6584867 8.2250376 23 CL 6.0056612 10.5776509 0.0000000 8.2267430 5.6572311 24 H 6.8330159 5.6584867 8.2267430 0.0000000 9.3523212 25 H 2.8149721 * 8.2250376 5.6572311 9.3523212 0.0000000 26 H 7.4963681 2.8446283 * 11.3601426 4.3200895 10.3078076 27 H 5.9898404 11.3599736 2.8430461 * 10.3088753 4.3207727 28 H 8.0382343 4.8536057 10.5443519 2.4816236 * 10.7863763 29 H 5.0024145 10.5413524 4.8490230 10.7839502 2.4811228 * 30 O 2.2596430 * 3.2882288 7.6656199 5.6881542 5.0012469 26 H 27 H 28 H 29 H 30 O 1 O 8.1268199 5.3592823 7.2663982 6.2858479 5.2161432 2 N 5.2347627 7.7912836 4.6194538 8.0189264 3.4891853 3 N 7.7898755 5.2353851 8.0204360 4.6180188 2.8933690 * 4 C 5.7002161 7.0445839 5.6199633 6.9339249 2.3959765 * 5 C 7.0488669 5.6957992 6.9398384 5.6142668 2.9753923 * 6 C 3.3950882 9.3597981 3.8608435 9.0422086 2.4526044 * 7 C 9.3557900 3.3993530 9.0406180 3.8621278 5.0532544 8 C 3.8644388 9.1237286 3.3627779 9.1868103 3.5237172 9 C 9.1225320 3.8658161 9.1891004 3.3605047 4.2647314 10 C 4.7656652 8.1388215 5.3084362 7.6365677 1.2082740 * 11 C 8.1373825 4.7708733 7.6349249 5.3140908 4.4704236 12 C 2.1459791 * 10.7141914 3.3823900 10.2707746 3.2413853 13 C 10.7129312 2.1471011 * 10.2727583 3.3786377 6.4276196 14 C 3.4245038 10.2692830 2.1397531 * 10.4941156 4.8171157 15 C 10.2691949 3.4253764 10.4976136 2.1371555 * 5.1398885 16 C 1.0824516 * 11.7113831 2.1410460 * 11.4570839 4.5975419 17 C 11.7125985 1.0809632 * 11.4607619 2.1401852 * 7.0467449 18 C 2.1638989 * 11.4940314 1.0821071 * 11.5386508 5.2190165 19 C 11.4930908 2.1641236 * 11.5408580 1.0795873 * 6.4799618 20 H 5.9912719 7.4949221 5.0065478 8.0335449 4.4059017 21 H 7.4963681 5.9898404 8.0382343 5.0024145 2.2596430 * 22 CL 2.8446283 * 11.3599736 4.8536057 10.5413524 3.2882288 23 CL 11.3601426 2.8430461 * 10.5443519 4.8490230 7.6656199 24 H 4.3200895 10.3088753 2.4816236 * 10.7839502 5.6881542 25 H 10.3078076 4.3207727 10.7863763 2.4811228 * 5.0012469 26 H 0.0000000 12.7432285 2.4715726 * 12.4015528 5.3649716 27 H 12.7432285 0.0000000 12.4044591 2.4697102 * 8.1270172 28 H 2.4715726 * 12.4044591 0.0000000 12.5493926 6.2973579 29 H 12.4015528 2.4697102 * 12.5493926 0.0000000 7.2612992 30 O 5.3649716 8.1270172 6.2973579 7.2612992 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 7671.0 ( 127.9 MIN) TOTAL WALL CLOCK TIME= 7671.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 7672.1 ( 127.9 MIN) TOTAL WALL CLOCK TIME= 7672.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5214155264 -1794.5214155264 0.061606379 0.010726277 1581135362 57206279 2 1 0 -1794.5291834481 -0.0077679217 0.021662370 0.007432186 1581138976 57204792 3 2 0 -1794.5279909308 0.0011925173 0.015329914 0.014237839 1581158633 57200146 4 3 0 -1794.5298257252 -0.0018347944 0.001993787 0.001928903 1581145120 57203100 5 4 0 -1794.5298699106 -0.0000441854 0.000667958 0.000696754 1581145349 57203097 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5289481129 0.0009217977 0.018293149 0.003405118 1581146883 57202888 7 6 0 -1794.5290407834 -0.0000926705 0.001966128 0.001064666 1581136914 57204012 8 7 0 -1794.5289953945 0.0000453889 0.001447373 0.002600908 1581138945 57203773 9 8 0 -1794.5290523330 -0.0000569385 0.000239118 0.000265484 1581137959 57203898 10 9 0 -1794.5290531112 -0.0000007783 0.000071264 0.000058409 1581137836 57203907 11 10 0 -1794.5290531858 -0.0000000746 0.000032349 0.000024456 1581138066 57203889 12 11 0 -1794.5290531988 -0.0000000130 0.000015186 0.000009288 1581137960 57203899 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 852.0 SECONDS ( 71.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.5, LAST ITERATION= 80.3 TIME TO SOLVE SCF EQUATIONS= 12.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5290531988 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7954897593 TOTAL ELECTRON NUMBER = 167.9988644053 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 868.66 TOTAL CPU TIME= 8540.8 ( 142.3 MIN) TOTAL WALL CLOCK TIME= 8540.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.94 TOTAL CPU TIME= 8541.7 ( 142.4 MIN) TOTAL WALL CLOCK TIME= 8541.7 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.00 TOTAL CPU TIME= 8687.7 ( 144.8 MIN) TOTAL WALL CLOCK TIME= 8687.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.61 TOTAL CPU TIME= 8776.3 ( 146.3 MIN) TOTAL WALL CLOCK TIME= 8776.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 6 ENERGY= -1794.5290532 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0039683 -0.0520968 -0.0041783 2 N 7.0 -0.0026166 0.0027824 0.0015989 3 N 7.0 0.0038116 -0.0027036 0.0029098 4 C 6.0 0.0062742 -0.0005631 0.0004642 5 C 6.0 -0.0115050 0.0016666 -0.0065717 6 C 6.0 -0.0017038 -0.0000522 0.0050739 7 C 6.0 0.0062836 0.0024116 -0.0081984 8 C 6.0 0.0009685 -0.0005829 -0.0030460 9 C 6.0 -0.0000774 -0.0022236 -0.0059726 10 C 6.0 -0.0004228 -0.0216248 -0.0034942 11 C 6.0 0.0050659 0.0533945 0.0145778 12 C 6.0 0.0009051 -0.0005241 -0.0018423 13 C 6.0 -0.0015685 0.0003335 0.0123728 14 C 6.0 -0.0018590 0.0002275 -0.0052826 15 C 6.0 0.0011784 -0.0024188 0.0004907 16 C 6.0 0.0004478 -0.0012930 -0.0031882 17 C 6.0 -0.0038409 0.0037090 -0.0132878 18 C 6.0 0.0016620 0.0013789 0.0090955 19 C 6.0 -0.0012512 -0.0037666 0.0092640 20 H 1.0 0.0003966 -0.0017823 0.0004501 21 H 1.0 -0.0013477 0.0010188 0.0004718 22 CL 17.0 -0.0000971 0.0007202 0.0005030 23 CL 17.0 0.0001393 -0.0014185 -0.0021791 24 H 1.0 -0.0000869 0.0003701 0.0011597 25 H 1.0 0.0000011 0.0003839 -0.0004460 26 H 1.0 0.0004355 0.0000019 0.0004465 27 H 1.0 0.0005319 -0.0003664 0.0022696 28 H 1.0 -0.0010798 -0.0012144 -0.0025715 29 H 1.0 0.0022033 0.0026065 -0.0019347 30 O 8.0 0.0011202 0.0216256 0.0010450 MAXIMUM GRADIENT = 0.0533945 RMS GRADIENT = 0.0093667 NSERCH: 6 E= -1794.5290531988 GRAD. MAX= 0.0533945 R.M.S.= 0.0093667 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0071815223 PREDICTED ENERGY CHANGE WAS -0.0105312187 RATIO= 0.682 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 893.220848 TRIM/QA LAMBDA FOR NON-TS MODES = -0.36621200 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6923555573 2.0205470078 0.0047432420 N 7.0 1.1538508233 1.4582390516 -0.0052200427 N 7.0 -1.1543908447 -1.4584324918 0.0070049748 C 6.0 0.6543559287 0.1760524005 -0.0149810969 C 6.0 -0.6502634046 -0.1763500878 0.0167524414 C 6.0 2.9959076555 0.0940392269 -0.0066132526 C 6.0 -3.0000628332 -0.0950859746 0.0183978945 C 6.0 2.5368592243 1.4358466570 -0.0097926853 C 6.0 -2.5369001170 -1.4344216054 -0.0078826406 C 6.0 1.8056685077 -0.7702970581 -0.0120243077 C 6.0 -1.8072549651 0.7606925260 0.0211582388 C 6.0 4.3678189884 -0.1555722512 -0.0038398257 C 6.0 -4.3696809424 0.1541301117 0.0039429824 C 6.0 3.4228146879 2.5101977489 -0.0099498838 C 6.0 -3.4218467444 -2.5085164728 0.0132176432 C 6.0 5.2668673225 0.9065174515 0.0053746529 C 6.0 -5.2649188372 -0.9075253186 -0.0094738096 C 6.0 4.7820613204 2.2182423289 0.0094596294 C 6.0 -4.7816040647 -2.2160128449 -0.0036993586 H 1.0 0.5467073324 2.2708287316 0.0073486757 H 1.0 -0.5454355756 -2.2693341102 0.0012636757 CL 17.0 4.9750558008 -1.7943317212 -0.0012079822 CL 17.0 -4.9760234263 1.7942855048 -0.0066948831 H 1.0 3.0640001354 3.5321649260 -0.0042137387 H 1.0 -3.0642129366 -3.5332487672 0.0173832091 H 1.0 6.3306588106 0.7073137473 0.0106113362 H 1.0 -6.3303830220 -0.7082702743 -0.0192462780 H 1.0 5.4969144354 3.0353583147 0.0018936409 H 1.0 -5.4966980844 -3.0362058944 -0.0055175321 O 8.0 1.6936603830 -2.0108508630 -0.0180349191 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.9012377 * 3.5203280 2.9848960 * 2.4315545 * 2 N 2.9012377 * 0.0000000 3.7195567 1.3760789 * 2.4345826 * 3 N 3.5203280 3.7195567 0.0000000 2.4379477 * 1.3776701 * 4 C 2.9848960 * 1.3760789 * 2.4379477 * 0.0000000 1.3517493 * 5 C 2.4315545 * 2.4345826 * 1.3776701 * 1.3517493 * 0.0000000 6 C 5.0686658 2.2922078 * 4.4311772 2.3430025 * 3.6562576 7 C 2.4872048 * 4.4349042 2.2946347 * 3.6646155 2.3512048 * 8 C 4.2694664 1.3831972 * 4.6906781 2.2651550 * 3.5717830 9 C 3.5567152 4.6892574 1.3827979 * 3.5746038 2.2677630 * 10 C 4.4749597 2.3219142 * 3.0390531 1.4903378 * 2.5268959 * 11 C 1.2651896 * 3.0422713 2.3132116 * 2.5303435 * 1.4888579 * 12 C 6.4390437 3.5963843 5.6738315 3.7282579 5.0181677 13 C 3.2636764 5.6754019 3.5970068 5.0241203 3.7340927 14 C 5.1385738 2.5009671 * 6.0581453 3.6211357 4.8793665 15 C 4.8480540 6.0557822 2.4988140 * 4.8808947 3.6222489 16 C 7.0478256 4.1498691 6.8429195 4.6700380 6.0154108 17 C 4.6192010 6.8408671 4.1473137 6.0176395 4.6722960 18 C 6.4774362 3.7069842 6.9827937 4.6053327 5.9366891 19 C 5.2432783 6.9806700 3.7054984 5.9390037 4.6074525 20 H 2.2530092 * 1.0144374 * 4.0989175 2.0976593 * 2.7242451 * 21 H 4.4405537 4.0966350 1.0141109 * 2.7239087 * 2.0956648 * 22 CL 7.6816476 5.0180514 6.1386490 4.7487947 5.8534095 23 CL 3.2914738 6.1390787 5.0184896 5.8583205 4.7535412 24 H 4.9907904 2.8195461 * 6.5346011 4.1315847 5.2487405 25 H 5.7207342 6.5350993 2.8199984 * 5.2524011 4.1347215 26 H 8.1297832 5.2310114 7.7920753 5.7011672 7.0366309 27 H 5.3812933 7.7915156 5.2301365 7.0404988 5.7050849 28 H 7.2605408 4.6205581 8.0270819 5.6237255 6.9356389 29 H 6.3280232 8.0268198 4.6200820 6.9393197 5.6273618 30 O 5.2647689 3.5108608 2.9012392 * 2.4213032 * 2.9766730 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0686658 2.4872048 * 4.2694664 3.5567152 4.4749597 2 N 2.2922078 * 4.4349042 1.3831972 * 4.6892574 2.3219142 * 3 N 4.4311772 2.2946347 * 4.6906781 1.3827979 * 3.0390531 4 C 2.3430025 * 3.6646155 2.2651550 * 3.5746038 1.4903378 * 5 C 3.6562576 2.3512048 * 3.5717830 2.2677630 * 2.5268959 * 6 C 0.0000000 5.9990046 1.4181618 * 5.7400484 1.4709778 * 7 C 5.9990046 0.0000000 5.7447415 1.4174027 * 4.8530289 8 C 1.4181618 * 5.7447415 0.0000000 5.8293634 2.3241590 * 9 C 5.7400484 1.4174027 * 5.8293634 0.0000000 4.3930605 10 C 1.4709778 * 4.8530289 2.3241590 * 4.3930605 0.0000000 11 C 4.8492854 1.4680446 * 4.3963757 2.3133853 * 3.9240599 12 C 1.3944369 * 7.3681637 2.4259149 * 7.0221519 2.6348755 * 13 C 7.3658413 1.3921822 * 7.0244774 2.4254323 * 6.2441782 14 C 2.4535857 * 6.9312093 1.3925327 * 7.1469033 3.6574325 15 C 6.9254069 2.4500154 * 7.1459574 1.3918533 * 5.5089890 16 C 2.4119541 * 8.3273953 2.7808926 * 8.1473283 3.8460248 17 C 8.3213217 2.4063265 * 8.1461115 2.7784363 * 7.0719194 18 C 2.7753994 * 8.1186836 2.3776976 * 8.1798197 4.2179075 19 C 8.1133247 2.7699654 * 8.1789987 2.3768883 * 6.7440584 20 H 3.2767651 4.2634790 2.1582848 * 4.8205546 3.2914745 21 H 4.2575471 3.2791529 4.8196502 2.1594197 * 2.7883649 * 22 CL 2.7355075 * 8.1541608 4.0470889 7.5205759 3.3307326 23 CL 8.1512283 2.7340034 * 7.5214290 4.0464643 7.2504109 24 H 3.4388008 7.0661390 2.1615871 * 7.4857918 4.4827044 25 H 7.0627796 3.4387614 7.4876336 2.1642025 * 5.5991528 26 H 3.3907179 9.3651627 3.8631712 9.1225530 4.7601873 27 H 9.3607456 3.3865092 9.1227908 3.8623746 8.1362912 28 H 3.8608892 9.0553065 3.3645952 9.1935414 5.3017453 29 H 9.0511208 3.8579717 9.1944176 3.3654305 7.6458448 30 O 2.4751850 * 5.0697653 3.5483484 4.2696623 1.2456146 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2651896 * 6.4390437 3.2636764 5.1385738 4.8480540 2 N 3.0422713 3.5963843 5.6754019 2.5009671 * 6.0557822 3 N 2.3132116 * 5.6738315 3.5970068 6.0581453 2.4988140 * 4 C 2.5303435 * 3.7282579 5.0241203 3.6211357 4.8808947 5 C 1.4888579 * 5.0181677 3.7340927 4.8793665 3.6222489 6 C 4.8492854 1.3944369 * 7.3658413 2.4535857 * 6.9254069 7 C 1.4680446 * 7.3681637 1.3921822 * 6.9312093 2.4500154 * 8 C 4.3963757 2.4259149 * 7.0244774 1.3925327 * 7.1459574 9 C 2.3133853 * 7.0221519 2.4254323 * 7.1469033 1.3918533 * 10 C 3.9240599 2.6348755 * 6.2441782 3.6574325 5.5089890 11 C 0.0000000 6.2427321 2.6332947 * 5.5150127 3.6461894 12 C 6.2427321 0.0000000 8.7429904 2.8283211 * 8.1372925 13 C 2.6332947 * 8.7429904 0.0000000 8.1408990 2.8263338 * 14 C 5.5150127 2.8283211 * 8.1408990 0.0000000 8.4874860 15 C 3.6461894 8.1372925 2.8263338 * 8.4874860 0.0000000 16 C 7.0756427 1.3915485 * 9.6658756 2.4438812 * 9.3357523 17 C 3.8391833 9.6620445 1.3887920 * 9.3358205 2.4414345 * 18 C 6.7486056 2.4097239 * 9.3816297 1.3903834 * 9.4681767 19 C 4.2081047 9.3785584 2.4056842 * 9.4683469 1.3909653 * 20 H 2.7967554 * 4.5264159 5.3526908 2.8861030 * 6.2122135 21 H 3.2823232 5.3486527 4.5274760 6.2121704 2.8863632 * 22 CL 7.2476471 1.7476487 * 9.5457129 4.5758609 8.4272321 23 CL 3.3331942 9.5451215 1.7486778 * 8.4292955 4.5749280 24 H 5.6045365 3.9114383 8.1652189 1.0831425 * 8.8632018 25 H 4.4741356 8.1635928 3.9116736 8.8659754 1.0853550 * 26 H 8.1380957 2.1441831 * 10.7146315 3.4214574 10.2690280 27 H 4.7558566 10.7124805 2.1421076 * 10.2705155 3.4207490 28 H 7.6501873 3.3848083 10.2786762 2.1395849 * 10.5013798 29 H 5.2942554 10.2765145 3.3835634 10.5033481 2.1409846 * 30 O 4.4653552 3.2547480 6.4383021 4.8404463 5.1397530 16 C 17 C 18 C 19 C 20 H 1 O 7.0478256 4.6192010 6.4774362 5.2432783 2.2530092 * 2 N 4.1498691 6.8408671 3.7069842 6.9806700 1.0144374 * 3 N 6.8429195 4.1473137 6.9827937 3.7054984 4.0989175 4 C 4.6700380 6.0176395 4.6053327 5.9390037 2.0976593 * 5 C 6.0154108 4.6722960 5.9366891 4.6074525 2.7242451 * 6 C 2.4119541 * 8.3213217 2.7753994 * 8.1133247 3.2767651 7 C 8.3273953 2.4063265 * 8.1186836 2.7699654 * 4.2634790 8 C 2.7808926 * 8.1461115 2.3776976 * 8.1789987 2.1582848 * 9 C 8.1473283 2.7784363 * 8.1798197 2.3768883 * 4.8205546 10 C 3.8460248 7.0719194 4.2179075 6.7440584 3.2914745 11 C 7.0756427 3.8391833 6.7486056 4.2081047 2.7967554 * 12 C 1.3915485 * 9.6620445 2.4097239 * 9.3785584 4.5264159 13 C 9.6658756 1.3887920 * 9.3816297 2.4056842 * 5.3526908 14 C 2.4438812 * 9.3358205 1.3903834 * 9.4683469 2.8861030 * 15 C 9.3357523 2.4414345 * 9.4681767 1.3909653 * 6.2122135 16 C 0.0000000 10.6868841 1.3984548 * 10.5224548 4.9133756 17 C 10.6868841 0.0000000 10.5220051 1.3949072 * 6.6239879 18 C 1.3984548 * 10.5220051 0.0000000 10.5416549 4.2356810 19 C 10.5224548 1.3949072 * 10.5416549 0.0000000 6.9658289 20 H 4.9133756 6.6239879 4.2356810 6.9658289 0.0000000 21 H 6.6233613 4.9120424 6.9656753 4.2365070 4.6696779 22 CL 2.7165757 * 10.2783060 4.0172268 9.7657684 6.0113121 23 CL 10.2812980 2.7172136 * 9.7673035 4.0150094 5.5432703 24 H 3.4273518 9.4383139 2.1629410 * 9.7259988 2.8156466 * 25 H 9.4402631 3.4261132 9.7285010 2.1644831 * 6.8356537 26 H 1.0822947 * 11.7074989 2.1635759 * 11.4903625 5.9915511 27 H 11.7091571 1.0839797 * 11.4913759 2.1615378 * 7.4946721 28 H 2.1412373 * 11.4613924 1.0857029 * 11.5423080 5.0089006 29 H 11.4629632 2.1412656 * 11.5439311 1.0881541 * 8.0428559 30 O 4.6129593 7.0455110 5.2368125 6.4785297 4.4327109 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4405537 7.6816476 3.2914738 4.9907904 5.7207342 2 N 4.0966350 5.0180514 6.1390787 2.8195461 * 6.5350993 3 N 1.0141109 * 6.1386490 5.0184896 6.5346011 2.8199984 * 4 C 2.7239087 * 4.7487947 5.8583205 4.1315847 5.2524011 5 C 2.0956648 * 5.8534095 4.7535412 5.2487405 4.1347215 6 C 4.2575471 2.7355075 * 8.1512283 3.4388008 7.0627796 7 C 3.2791529 8.1541608 2.7340034 * 7.0661390 3.4387614 8 C 4.8196502 4.0470889 7.5214290 2.1615871 * 7.4876336 9 C 2.1594197 * 7.5205759 4.0464643 7.4857918 2.1642025 * 10 C 2.7883649 * 3.3307326 7.2504109 4.4827044 5.5991528 11 C 3.2823232 7.2476471 3.3331942 5.6045365 4.4741356 12 C 5.3486527 1.7476487 * 9.5451215 3.9114383 8.1635928 13 C 4.5274760 9.5457129 1.7486778 * 8.1652189 3.9116736 14 C 6.2121704 4.5758609 8.4292955 1.0831425 * 8.8659754 15 C 2.8863632 * 8.4272321 4.5749280 8.8632018 1.0853550 * 16 C 6.6233613 2.7165757 * 10.2812980 3.4273518 9.4402631 17 C 4.9120424 10.2783060 2.7172136 * 9.4383139 3.4261132 18 C 6.9656753 4.0172268 9.7673035 2.1629410 * 9.7285010 19 C 4.2365070 9.7657684 4.0150094 9.7259988 2.1644831 * 20 H 4.6696779 6.0113121 5.5432703 2.8156466 * 6.8356537 21 H 0.0000000 5.5408897 6.0119195 6.8326750 2.8181518 * 22 CL 5.5408897 0.0000000 10.5783827 5.6589495 8.2252064 23 CL 6.0119195 10.5783827 0.0000000 8.2257042 5.6602315 24 H 6.8326750 5.6589495 8.2257042 0.0000000 9.3528355 25 H 2.8181518 * 8.2252064 5.6602315 9.3528355 0.0000000 26 H 7.4927427 2.8453522 * 11.3588235 4.3186876 10.3075716 27 H 5.9919077 11.3574998 2.8455637 * 10.3070826 4.3185313 28 H 8.0405072 4.8578032 10.5462203 2.4831283 * 10.7907248 29 H 5.0103033 10.5451363 4.8584720 10.7902294 2.4828532 * 30 O 2.2540490 * 3.2885741 7.6787938 5.7099077 4.9956289 26 H 27 H 28 H 29 H 30 O 1 O 8.1297832 5.3812933 7.2605408 6.3280232 5.2647689 2 N 5.2310114 7.7915156 4.6205581 8.0268198 3.5108608 3 N 7.7920753 5.2301365 8.0270819 4.6200820 2.9012392 * 4 C 5.7011672 7.0404988 5.6237255 6.9393197 2.4213032 * 5 C 7.0366309 5.7050849 6.9356389 5.6273618 2.9766730 * 6 C 3.3907179 9.3607456 3.8608892 9.0511208 2.4751850 * 7 C 9.3651627 3.3865092 9.0553065 3.8579717 5.0697653 8 C 3.8631712 9.1227908 3.3645952 9.1944176 3.5483484 9 C 9.1225530 3.8623746 9.1935414 3.3654305 4.2696623 10 C 4.7601873 8.1362912 5.3017453 7.6458448 1.2456146 * 11 C 8.1380957 4.7558566 7.6501873 5.2942554 4.4653552 12 C 2.1441831 * 10.7124805 3.3848083 10.2765145 3.2547480 13 C 10.7146315 2.1421076 * 10.2786762 3.3835634 6.4383021 14 C 3.4214574 10.2705155 2.1395849 * 10.5033481 4.8404463 15 C 10.2690280 3.4207490 10.5013798 2.1409846 * 5.1397530 16 C 1.0822947 * 11.7091571 2.1412373 * 11.4629632 4.6129593 17 C 11.7074989 1.0839797 * 11.4613924 2.1412656 * 7.0455110 18 C 2.1635759 * 11.4913759 1.0857029 * 11.5439311 5.2368125 19 C 11.4903625 2.1615378 * 11.5423080 1.0881541 * 6.4785297 20 H 5.9915511 7.4946721 5.0089006 8.0428559 4.4327109 21 H 7.4927427 5.9919077 8.0405072 5.0103033 2.2540490 * 22 CL 2.8453522 * 11.3574998 4.8578032 10.5451363 3.2885741 23 CL 11.3588235 2.8455637 * 10.5462203 4.8584720 7.6787938 24 H 4.3186876 10.3070826 2.4831283 * 10.7902294 5.7099077 25 H 10.3075716 4.3185313 10.7907248 2.4828532 * 4.9956289 26 H 0.0000000 12.7399666 2.4728520 * 12.4056669 5.3750343 27 H 12.7399666 0.0000000 12.4056506 2.4727522 * 8.1290830 28 H 2.4728520 * 12.4056506 0.0000000 12.5588002 6.3189687 29 H 12.4056669 2.4727522 * 12.5588002 0.0000000 7.2631098 30 O 5.3750343 8.1290830 6.3189687 7.2631098 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 8776.5 ( 146.3 MIN) TOTAL WALL CLOCK TIME= 8776.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 8777.5 ( 146.3 MIN) TOTAL WALL CLOCK TIME= 8777.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5187861266 -1794.5187861266 0.107407104 0.021488451 1566664041 57227029 2 1 0 -1794.5267633971 -0.0079772704 0.035201796 0.015514385 1566722429 57214506 3 2 0 -1794.5250288975 0.0017344995 0.026209926 0.021486603 1566675569 57223697 4 3 0 -1794.5290833622 -0.0040544646 0.003308121 0.002790948 1566710014 57217286 5 4 0 -1794.5291704547 -0.0000870925 0.001226870 0.001351889 1566708712 57217502 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5302303510 -0.0010598963 0.018566319 0.003763323 1566707118 57217715 7 6 0 -1794.5303020484 -0.0000716974 0.003069405 0.001950681 1566698923 57218743 8 7 0 -1794.5302094405 0.0000926079 0.002070913 0.004333376 1566699642 57218596 9 8 0 -1794.5303295668 -0.0001201262 0.000343375 0.000297569 1566698708 57218697 10 9 0 -1794.5303311114 -0.0000015446 0.000134721 0.000050803 1566698782 57218691 11 10 0 -1794.5303311384 -0.0000000270 0.000051227 0.000040270 1566698616 57218709 12 11 0 -1794.5303311664 -0.0000000280 0.000013437 0.000008222 1566698718 57218697 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 852.1 SECONDS ( 71.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.7, LAST ITERATION= 80.2 TIME TO SOLVE SCF EQUATIONS= 13.0 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5303311664 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7417570299 TOTAL ELECTRON NUMBER = 167.9988926456 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 868.97 TOTAL CPU TIME= 9646.5 ( 160.8 MIN) TOTAL WALL CLOCK TIME= 9646.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.06 TOTAL CPU TIME= 9647.6 ( 160.8 MIN) TOTAL WALL CLOCK TIME= 9647.6 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.89 TOTAL CPU TIME= 9793.5 ( 163.2 MIN) TOTAL WALL CLOCK TIME= 9793.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 85.68 TOTAL CPU TIME= 9879.1 ( 164.7 MIN) TOTAL WALL CLOCK TIME= 9879.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 7 ENERGY= -1794.5303312 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0036304 0.0486575 -0.0017401 2 N 7.0 0.0029024 -0.0037582 0.0009587 3 N 7.0 -0.0044384 0.0036072 0.0006793 4 C 6.0 -0.0098626 -0.0005659 -0.0028206 5 C 6.0 0.0145729 0.0004724 0.0015832 6 C 6.0 0.0036243 -0.0000012 0.0005180 7 C 6.0 -0.0087300 -0.0003307 0.0030352 8 C 6.0 -0.0014318 -0.0000039 -0.0007605 9 C 6.0 0.0012477 0.0021678 -0.0065943 10 C 6.0 0.0015619 0.0290085 0.0014447 11 C 6.0 -0.0048312 -0.0521913 0.0021305 12 C 6.0 -0.0014835 0.0005849 -0.0005703 13 C 6.0 0.0017194 -0.0031441 0.0001416 14 C 6.0 0.0025964 -0.0000233 -0.0018424 15 C 6.0 -0.0020730 0.0020477 0.0033397 16 C 6.0 0.0001205 0.0018865 -0.0003597 17 C 6.0 0.0039931 -0.0033531 -0.0000653 18 C 6.0 -0.0025485 -0.0018678 0.0026648 19 C 6.0 0.0020201 0.0060995 -0.0011044 20 H 1.0 -0.0008793 0.0020610 0.0003274 21 H 1.0 0.0016905 -0.0014023 0.0002350 22 CL 17.0 0.0002032 -0.0006710 0.0001432 23 CL 17.0 -0.0002573 0.0013096 -0.0004474 24 H 1.0 -0.0003671 -0.0002235 0.0004312 25 H 1.0 0.0007319 -0.0012440 -0.0000437 26 H 1.0 0.0002931 -0.0003298 -0.0000121 27 H 1.0 -0.0013245 0.0005729 0.0001759 28 H 1.0 0.0005729 0.0006085 -0.0008525 29 H 1.0 -0.0015294 -0.0019216 -0.0000622 30 O 8.0 -0.0017238 -0.0280524 -0.0005331 MAXIMUM GRADIENT = 0.0521913 RMS GRADIENT = 0.0091050 NSERCH: 7 E= -1794.5303311664 GRAD. MAX= 0.0521913 R.M.S.= 0.0091050 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0012779675 PREDICTED ENERGY CHANGE WAS -0.0126520726 RATIO= 0.101 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =1129.909621 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08281134 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6940308457 1.9971343391 0.0158400249 N 7.0 1.1524854551 1.4653468747 -0.0148132750 N 7.0 -1.1524683922 -1.4660840837 -0.0008665934 C 6.0 0.6595662133 0.1773675086 -0.0002603967 C 6.0 -0.6558073619 -0.1789360797 0.0152362173 C 6.0 2.9921117017 0.0950311854 -0.0195141811 C 6.0 -2.9957827584 -0.0947440261 0.0149216118 C 6.0 2.5387808726 1.4382254215 -0.0013495331 C 6.0 -2.5383734347 -1.4370698380 0.0369007576 C 6.0 1.8048985271 -0.7854702714 -0.0138229601 C 6.0 -1.8036994095 0.7867608383 0.0017687720 C 6.0 4.3659769345 -0.1548287635 0.0027796576 C 6.0 -4.3710076035 0.1574757002 -0.0191239867 C 6.0 3.4253542169 2.5129485450 0.0064532603 C 6.0 -3.4251915117 -2.5105489031 -0.0015476137 C 6.0 5.2649517506 0.9073843277 0.0133186409 C 6.0 -5.2649951916 -0.9084980236 0.0178146924 C 6.0 4.7876660896 2.2232149198 -0.0194954458 C 6.0 -4.7881456066 -2.2252752158 -0.0194595446 H 1.0 0.5506240706 2.2766182226 0.0037049674 H 1.0 -0.5427356949 -2.2715915085 -0.0021899565 CL 17.0 4.9700131297 -1.7946438486 -0.0030901138 CL 17.0 -4.9727907068 1.7985697390 -0.0004256235 H 1.0 3.0674822489 3.5341659944 -0.0084343406 H 1.0 -3.0726330545 -3.5334067705 0.0188654838 H 1.0 6.3270889300 0.7056442174 0.0113000511 H 1.0 -6.3248640903 -0.7083764335 -0.0266094044 H 1.0 5.5026435874 3.0386288023 0.0116520903 H 1.0 -5.5040460060 -3.0422508703 -0.0018339050 O 8.0 1.6980979411 -2.0027919999 -0.0175593531 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8959269 * 3.5053460 2.9751016 * 2.4110560 * 2 N 2.8959269 * 0.0000000 3.7291144 1.3791563 * 2.4442775 * 3 N 3.5053460 3.7291144 0.0000000 2.4463039 * 1.3797396 * 4 C 2.9751016 * 1.3791563 * 2.4463039 * 0.0000000 1.3628646 * 5 C 2.4110560 * 2.4442775 * 1.3797396 * 1.3628646 * 0.0000000 6 C 5.0575862 2.2939076 * 4.4288794 2.3340776 * 3.6583574 7 C 2.4638413 * 4.4320308 2.2975271 * 3.6654947 2.3414895 * 8 C 4.2695866 1.3866261 * 4.6968431 2.2630094 * 3.5806257 9 C 3.5365402 4.6956508 1.3867231 * 3.5825420 2.2643818 * 10 C 4.4706012 2.3434636 * 3.0347030 1.4963377 * 2.5345220 * 11 C 1.2154132 * 3.0331144 2.3450840 * 2.5375267 * 1.5001360 * 12 C 6.4307706 3.5988618 5.6720933 3.7212691 5.0218576 13 C 3.2483490 5.6762242 3.6048959 5.0306485 3.7305584 14 C 5.1453140 2.5027693 * 6.0654113 3.6200231 4.8889876 15 C 4.8287087 6.0632540 2.5012352 * 4.8897998 3.6202470 16 C 7.0437916 4.1502401 6.8422829 4.6629052 6.0195917 17 C 4.6037474 6.8425333 4.1501961 6.0232764 4.6665704 18 C 6.4857348 3.7133441 6.9926012 4.6072845 5.9500369 19 C 5.2348386 6.9936979 3.7141440 5.9540427 4.6113910 20 H 2.2620199 * 1.0103174 * 4.1119783 2.1020794 * 2.7359380 * 21 H 4.4212923 4.1034915 1.0102564 * 2.7281741 * 2.0957804 * 22 CL 7.6672956 5.0200791 6.1312916 4.7401255 5.8532644 23 CL 3.2848073 6.1343502 5.0252191 5.8610358 4.7483808 24 H 5.0035050 2.8190896 * 6.5429765 4.1311285 5.2583812 25 H 5.6997753 6.5452501 2.8215678 * 5.2630336 4.1344326 26 H 8.1244280 5.2301387 7.7884741 5.6921019 7.0387029 27 H 5.3634137 7.7869101 5.2276630 7.0404193 5.6938794 28 H 7.2716471 4.6259909 8.0363618 5.6251539 6.9483275 29 H 6.3175890 8.0391552 4.6282319 6.9538522 5.6306555 30 O 5.2447177 3.5107959 2.9007003 * 2.4149416 * 2.9779852 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0575862 2.4638413 * 4.2695866 3.5365402 4.4706012 2 N 2.2939076 * 4.4320308 1.3866261 * 4.6956508 2.3434636 * 3 N 4.4288794 2.2975271 * 4.6968431 1.3867231 * 3.0347030 4 C 2.3340776 * 3.6654947 2.2630094 * 3.5825420 1.4963377 * 5 C 3.6583574 2.3414895 * 3.5806257 2.2643818 * 2.5345220 * 6 C 0.0000000 5.9910000 1.4177481 * 5.7390576 1.4781036 * 7 C 5.9910000 0.0000000 5.7429657 1.4182894 * 4.8502031 8 C 1.4177481 * 5.7429657 0.0000000 5.8349192 2.3417005 * 9 C 5.7390576 1.4182894 * 5.8349192 0.0000000 4.3921710 10 C 1.4781036 * 4.8502031 2.3417005 * 4.3921710 0.0000000 11 C 4.8454873 1.4826620 * 4.3910763 2.3423072 * 3.9362587 12 C 1.3965789 * 7.3620149 2.4241461 * 7.0224896 2.6376328 * 13 C 7.3633841 1.3985769 * 7.0275040 2.4298688 * 6.2474788 14 C 2.4565622 * 6.9304496 1.3932347 * 7.1532943 3.6750312 15 C 6.9261209 2.4537270 * 7.1527467 1.3929400 * 5.5072578 16 C 2.4138760 * 8.3212979 2.7774116 * 8.1479387 3.8520724 17 C 8.3179492 2.4107113 * 8.1490122 2.7774482 * 7.0710349 18 C 2.7844535 * 8.1213419 2.3820207 * 8.1897326 4.2366403 19 C 8.1188808 2.7844047 * 8.1917896 2.3845165 * 6.7484295 20 H 3.2742515 4.2662028 2.1577061 * 4.8305783 3.3090629 21 H 4.2539804 3.2796948 4.8227053 2.1634520 * 2.7785029 * 22 CL 2.7355503 * 8.1451757 4.0450386 7.5170025 3.3221224 23 CL 8.1450647 2.7374136 * 7.5202099 4.0493387 7.2535863 24 H 3.4399784 7.0663085 2.1616064 * 7.4927204 4.5003782 25 H 7.0674015 3.4395237 7.4970329 2.1634202 * 5.5984407 26 H 3.3905561 9.3571668 3.8585118 9.1207621 4.7617496 27 H 9.3515535 3.3854176 9.1199090 3.8564931 8.1301382 28 H 3.8689157 9.0576645 3.3683738 9.2027426 5.3195584 29 H 9.0569060 3.8703310 9.2066135 3.3724354 7.6494361 30 O 2.4648200 * 5.0669733 3.5422608 4.2744236 1.2220035 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2154132 * 6.4307706 3.2483490 5.1453140 4.8287087 2 N 3.0331144 3.5988618 5.6762242 2.5027693 * 6.0632540 3 N 2.3450840 * 5.6720933 3.6048959 6.0654113 2.5012352 * 4 C 2.5375267 * 3.7212691 5.0306485 3.6200231 4.8897998 5 C 1.5001360 * 5.0218576 3.7305584 4.8889876 3.6202470 6 C 4.8454873 1.3965789 * 7.3633841 2.4565622 * 6.9261209 7 C 1.4826620 * 7.3620149 1.3985769 * 6.9304496 2.4537270 * 8 C 4.3910763 2.4241461 * 7.0275040 1.3932347 * 7.1527467 9 C 2.3423072 * 7.0224896 2.4298688 * 7.1532943 1.3929400 * 10 C 3.9362587 2.6376328 * 6.2474788 3.6750312 5.5072578 11 C 0.0000000 6.2411135 2.6433894 * 5.5066095 3.6744386 12 C 6.2411135 0.0000000 8.7425919 2.8287489 * 8.1395173 13 C 2.6433894 * 8.7425919 0.0000000 8.1444560 2.8307653 * 14 C 5.5066095 2.8287489 * 8.1444560 0.0000000 8.4950319 15 C 3.6744386 8.1395173 2.8307653 * 8.4950319 0.0000000 16 C 7.0696897 1.3916046 * 9.6651502 2.4417213 * 9.3381518 17 C 3.8541833 9.6604279 1.3917177 * 9.3396252 2.4396351 * 18 C 6.7461064 2.4152453 * 9.3887477 1.3930228 * 9.4794447 19 C 4.2402513 9.3853717 2.4189887 * 9.4822474 1.3926040 * 20 H 2.7861295 * 4.5242516 5.3585207 2.8844294 * 6.2228696 21 H 3.3081058 5.3456682 4.5339078 6.2159179 2.8923438 * 22 CL 7.2489210 1.7475376 * 9.5428348 4.5761790 8.4256741 23 CL 3.3266953 9.5408782 1.7480510 * 8.4284769 4.5785989 24 H 5.5925620 3.9108690 8.1690442 1.0822103 * 8.8709322 25 H 4.5027029 8.1699429 3.9127782 8.8759453 1.0821055 * 26 H 8.1311985 2.1415991 * 10.7121746 3.4185431 10.2689355 27 H 4.7620553 10.7052025 2.1371268 * 10.2686311 3.4141697 28 H 7.6454990 3.3897288 10.2854741 2.1427781 * 10.5118879 29 H 5.3248388 10.2837046 3.3944551 10.5163919 2.1457733 * 30 O 4.4771155 3.2454522 6.4421115 4.8348633 5.1484142 16 C 17 C 18 C 19 C 20 H 1 O 7.0437916 4.6037474 6.4857348 5.2348386 2.2620199 * 2 N 4.1502401 6.8425333 3.7133441 6.9936979 1.0103174 * 3 N 6.8422829 4.1501961 6.9926012 3.7141440 4.1119783 4 C 4.6629052 6.0232764 4.6072845 5.9540427 2.1020794 * 5 C 6.0195917 4.6665704 5.9500369 4.6113910 2.7359380 * 6 C 2.4138760 * 8.3179492 2.7844535 * 8.1188808 3.2742515 7 C 8.3212979 2.4107113 * 8.1213419 2.7844047 * 4.2662028 8 C 2.7774116 * 8.1490122 2.3820207 * 8.1917896 2.1577061 * 9 C 8.1479387 2.7774482 * 8.1897326 2.3845165 * 4.8305783 10 C 3.8520724 7.0710349 4.2366403 6.7484295 3.3090629 11 C 7.0696897 3.8541833 6.7461064 4.2402513 2.7861295 * 12 C 1.3916046 * 9.6604279 2.4152453 * 9.3853717 4.5242516 13 C 9.6651502 1.3917177 * 9.3887477 2.4189887 * 5.3585207 14 C 2.4417213 * 9.3396252 1.3930228 * 9.4822474 2.8844294 * 15 C 9.3381518 2.4396351 * 9.4794447 1.3926040 * 6.2228696 16 C 0.0000000 10.6853747 1.4001030 * 10.5299286 4.9091526 17 C 10.6853747 0.0000000 10.5292458 1.4009558 * 6.6307309 18 C 1.4001030 * 10.5292458 0.0000000 10.5586568 4.2374421 19 C 10.5299286 1.4009558 * 10.5586568 0.0000000 6.9835552 20 H 4.9091526 6.6307309 4.2374421 6.9835552 0.0000000 21 H 6.6208278 4.9150950 6.9725725 4.2456977 4.6777860 22 CL 2.7181270 * 10.2733192 4.0220279 9.7676698 6.0088452 23 CL 10.2764669 2.7228537 * 9.7697085 4.0281242 5.5440651 24 H 3.4248106 9.4428880 2.1628101 * 9.7407481 2.8135651 * 25 H 9.4464796 3.4200291 9.7429188 2.1576979 * 6.8472339 26 H 1.0811284 * 11.7039272 2.1618954 * 11.4952022 5.9862813 27 H 11.7019703 1.0795111 * 11.4927197 2.1592908 * 7.4955620 28 H 2.1444587 * 11.4682995 1.0849252 * 11.5589790 5.0103114 29 H 11.4704473 2.1471918 * 11.5604835 1.0864038 * 8.0591208 30 O 4.6035341 7.0486450 5.2349374 6.4900584 4.4306320 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4212923 7.6672956 3.2848073 5.0035050 5.6997753 2 N 4.1034915 5.0200791 6.1343502 2.8190896 * 6.5452501 3 N 1.0102564 * 6.1312916 5.0252191 6.5429765 2.8215678 * 4 C 2.7281741 * 4.7401255 5.8610358 4.1311285 5.2630336 5 C 2.0957804 * 5.8532644 4.7483808 5.2583812 4.1344326 6 C 4.2539804 2.7355503 * 8.1450647 3.4399784 7.0674015 7 C 3.2796948 8.1451757 2.7374136 * 7.0663085 3.4395237 8 C 4.8227053 4.0450386 7.5202099 2.1616064 * 7.4970329 9 C 2.1634520 * 7.5170025 4.0493387 7.4927204 2.1634202 * 10 C 2.7785029 * 3.3221224 7.2535863 4.5003782 5.5984407 11 C 3.3081058 7.2489210 3.3266953 5.5925620 4.5027029 12 C 5.3456682 1.7475376 * 9.5408782 3.9108690 8.1699429 13 C 4.5339078 9.5428348 1.7480510 * 8.1690442 3.9127782 14 C 6.2159179 4.5761790 8.4284769 1.0822103 * 8.8759453 15 C 2.8923438 * 8.4256741 4.5785989 8.8709322 1.0821055 * 16 C 6.6208278 2.7181270 * 10.2764669 3.4248106 9.4464796 17 C 4.9150950 10.2733192 2.7228537 * 9.4428880 3.4200291 18 C 6.9725725 4.0220279 9.7697085 2.1628101 * 9.7429188 19 C 4.2456977 9.7676698 4.0281242 9.7407481 2.1576979 * 20 H 4.6777860 6.0088452 5.5440651 2.8135651 * 6.8472339 21 H 0.0000000 5.5333425 6.0159457 6.8367048 2.8271897 * 22 CL 5.5333425 0.0000000 10.5721587 5.6582565 8.2284832 23 CL 6.0159457 10.5721587 0.0000000 8.2254695 5.6604721 24 H 6.8367048 5.6582565 8.2254695 0.0000000 9.3622832 25 H 2.8271897 * 8.2284832 5.6604721 9.3622832 0.0000000 26 H 7.4872295 2.8448730 * 11.3526166 4.3157804 10.3113716 27 H 5.9897618 11.3470164 2.8484324 * 10.3060985 4.3081169 28 H 8.0464428 4.8625546 10.5485836 2.4851502 * 10.8040304 29 H 5.0208083 10.5481012 4.8698848 10.8037215 2.4806111 * 30 O 2.2569503 * 3.2785613 7.6779815 5.7037883 5.0103875 26 H 27 H 28 H 29 H 30 O 1 O 8.1244280 5.3634137 7.2716471 6.3175890 5.2447177 2 N 5.2301387 7.7869101 4.6259909 8.0391552 3.5107959 3 N 7.7884741 5.2276630 8.0363618 4.6282319 2.9007003 * 4 C 5.6921019 7.0404193 5.6251539 6.9538522 2.4149416 * 5 C 7.0387029 5.6938794 6.9483275 5.6306555 2.9779852 * 6 C 3.3905561 9.3515535 3.8689157 9.0569060 2.4648200 * 7 C 9.3571668 3.3854176 9.0576645 3.8703310 5.0669733 8 C 3.8585118 9.1199090 3.3683738 9.2066135 3.5422608 9 C 9.1207621 3.8564931 9.2027426 3.3724354 4.2744236 10 C 4.7617496 8.1301382 5.3195584 7.6494361 1.2220035 * 11 C 8.1311985 4.7620553 7.6454990 5.3248388 4.4771155 12 C 2.1415991 * 10.7052025 3.3897288 10.2837046 3.2454522 13 C 10.7121746 2.1371268 * 10.2854741 3.3944551 6.4421115 14 C 3.4185431 10.2686311 2.1427781 * 10.5163919 4.8348633 15 C 10.2689355 3.4141697 10.5118879 2.1457733 * 5.1484142 16 C 1.0811284 * 11.7019703 2.1444587 * 11.4704473 4.6035341 17 C 11.7039272 1.0795111 * 11.4682995 2.1471918 * 7.0486450 18 C 2.1618954 * 11.4927197 1.0849252 * 11.5604835 5.2349374 19 C 11.4952022 2.1592908 * 11.5589790 1.0864038 * 6.4900584 20 H 5.9862813 7.4955620 5.0103114 8.0591208 4.4306320 21 H 7.4872295 5.9897618 8.0464428 5.0208083 2.2569503 * 22 CL 2.8448730 * 11.3470164 4.8625546 10.5481012 3.2785613 23 CL 11.3526166 2.8484324 * 10.5485836 4.8698848 7.6779815 24 H 4.3157804 10.3060985 2.4851502 * 10.8037215 5.7037883 25 H 10.3113716 4.3081169 10.8040304 2.4806111 * 5.0103875 26 H 0.0000000 12.7307819 2.4743741 * 12.4105860 5.3632096 27 H 12.7307819 0.0000000 12.4069114 2.4741314 * 8.1267160 28 H 2.4743741 * 12.4069114 0.0000000 12.5747563 6.3159595 29 H 12.4105860 2.4741314 * 12.5747563 0.0000000 7.2767850 30 O 5.3632096 8.1267160 6.3159595 7.2767850 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.14 TOTAL CPU TIME= 9879.3 ( 164.7 MIN) TOTAL WALL CLOCK TIME= 9879.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 9880.4 ( 164.7 MIN) TOTAL WALL CLOCK TIME= 9880.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5244410300 -1794.5244410300 0.049039543 0.013531483 1569444225 57232123 2 1 0 -1794.5308728522 -0.0064318223 0.024813096 0.011685213 1569405391 57241156 3 2 0 -1794.5296712448 0.0012016074 0.018293618 0.018178778 1569440351 57234005 4 3 0 -1794.5320942530 -0.0024230082 0.002217267 0.002225915 1569415989 57239063 5 4 0 -1794.5321306155 -0.0000363625 0.000724057 0.000562830 1569417295 57238776 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5318087431 0.0003218724 0.017514433 0.003479166 1569417631 57238668 7 6 0 -1794.5319050107 -0.0000962676 0.001188017 0.000582750 1569408466 57239707 8 7 0 -1794.5318859193 0.0000190914 0.000800017 0.001467559 1569408536 57239656 9 8 0 -1794.5319114121 -0.0000254927 0.000274722 0.000367706 1569408362 57239689 10 9 0 -1794.5319123847 -0.0000009727 0.000078395 0.000106282 1569408460 57239688 11 10 0 -1794.5319125093 -0.0000001246 0.000028982 0.000039567 1569408313 57239690 12 11 0 -1794.5319125315 -0.0000000222 0.000008482 0.000006900 1569408420 57239691 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 851.0 SECONDS ( 70.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.4, LAST ITERATION= 79.9 TIME TO SOLVE SCF EQUATIONS= 13.0 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5319125315 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7592158239 TOTAL ELECTRON NUMBER = 167.9989048361 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 867.77 TOTAL CPU TIME= 10748.1 ( 179.1 MIN) TOTAL WALL CLOCK TIME= 10748.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.98 TOTAL CPU TIME= 10749.1 ( 179.2 MIN) TOTAL WALL CLOCK TIME= 10749.1 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.00 TOTAL CPU TIME= 10895.1 ( 181.6 MIN) TOTAL WALL CLOCK TIME= 10895.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.62 TOTAL CPU TIME= 10983.7 ( 183.1 MIN) TOTAL WALL CLOCK TIME= 10983.7 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 8 ENERGY= -1794.5319125 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0011369 -0.0088464 0.0017411 2 N 7.0 -0.0025218 0.0032079 -0.0017625 3 N 7.0 0.0005820 -0.0054935 -0.0043094 4 C 6.0 0.0055281 0.0042279 0.0005023 5 C 6.0 -0.0028865 -0.0038252 0.0041170 6 C 6.0 -0.0009744 0.0019099 -0.0031323 7 C 6.0 -0.0009864 -0.0030814 0.0016764 8 C 6.0 0.0008787 0.0000315 0.0022917 9 C 6.0 0.0005731 -0.0001444 0.0089545 10 C 6.0 -0.0018373 -0.0072809 0.0000632 11 C 6.0 0.0025183 0.0160756 -0.0050100 12 C 6.0 0.0008670 -0.0010908 0.0013166 13 C 6.0 -0.0037595 0.0026905 -0.0081702 14 C 6.0 0.0002559 0.0009475 0.0041303 15 C 6.0 0.0004328 0.0008959 -0.0033011 16 C 6.0 -0.0005589 0.0007839 0.0037388 17 C 6.0 0.0011730 -0.0008226 0.0100898 18 C 6.0 0.0009501 0.0008293 -0.0080757 19 C 6.0 -0.0008492 -0.0020864 -0.0067496 20 H 1.0 0.0004575 -0.0000139 -0.0001594 21 H 1.0 0.0002651 0.0011464 -0.0005456 22 CL 17.0 -0.0001931 -0.0005359 -0.0003981 23 CL 17.0 0.0002348 0.0011989 0.0013716 24 H 1.0 0.0001204 -0.0007922 -0.0008385 25 H 1.0 -0.0008333 0.0007341 0.0013906 26 H 1.0 -0.0006709 -0.0001202 -0.0005657 27 H 1.0 0.0021243 0.0000035 -0.0022245 28 H 1.0 0.0002108 0.0003775 0.0021702 29 H 1.0 -0.0010441 -0.0011990 0.0017267 30 O 8.0 0.0010801 0.0002727 -0.0000382 MAXIMUM GRADIENT = 0.0160756 RMS GRADIENT = 0.0034811 NSERCH: 8 E= -1794.5319125315 GRAD. MAX= 0.0160756 R.M.S.= 0.0034811 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0015813651 PREDICTED ENERGY CHANGE WAS -0.0051922400 RATIO= 0.305 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 691.533916 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07916843 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6937461968 1.9897564046 0.0140507121 N 7.0 1.1532134417 1.4575795972 -0.0083569091 N 7.0 -1.1519254775 -1.4566801439 0.0178501666 C 6.0 0.6572655103 0.1718154722 -0.0018995704 C 6.0 -0.6605027492 -0.1710184670 -0.0021445957 C 6.0 2.9938157229 0.0915490381 -0.0091737931 C 6.0 -2.9909523348 -0.0917045518 0.0121899988 C 6.0 2.5374957757 1.4338380588 -0.0095793926 C 6.0 -2.5372173830 -1.4357918845 0.0015880577 C 6.0 1.8066449374 -0.7837618172 -0.0127253336 C 6.0 -1.8059537228 0.7893084082 0.0138652299 C 6.0 4.3680853811 -0.1554963122 -0.0005880886 C 6.0 -4.3665271721 0.1541261034 0.0098975191 C 6.0 3.4203366354 2.5093389470 -0.0078800504 C 6.0 -3.4205319047 -2.5118210946 0.0143116835 C 6.0 5.2678112767 0.9044510077 -0.0020435368 C 6.0 -5.2696545802 -0.9037731527 -0.0198102455 C 6.0 4.7832207653 2.2187318044 0.0115630383 C 6.0 -4.7824907525 -2.2187686310 0.0055735252 H 1.0 0.5480937730 2.2664130546 0.0032660272 H 1.0 -0.5496911769 -2.2680743691 -0.0005824772 CL 17.0 4.9758905494 -1.7927785162 -0.0015214593 CL 17.0 -4.9767213290 1.7906123540 -0.0050466944 H 1.0 3.0647728189 3.5330095168 -0.0055824204 H 1.0 -3.0629330582 -3.5333935117 0.0135129912 H 1.0 6.3317997282 0.7088920473 0.0135974132 H 1.0 -6.3327410132 -0.7093823000 -0.0194705118 H 1.0 5.4957197683 3.0341724834 0.0029632782 H 1.0 -5.4937864979 -3.0327436034 -0.0087129193 O 8.0 1.6923792652 -1.9884059426 -0.0189516426 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8963587 * 3.4887690 2.9719387 * 2.3951623 * 2 N 2.8963587 * 0.0000000 3.7158124 1.3781130 * 2.4376088 * 3 N 3.4887690 3.7158124 0.0000000 2.4342473 * 1.3765253 * 4 C 2.9719387 * 1.3781130 * 2.4342473 * 0.0000000 1.3616344 * 5 C 2.3951623 * 2.4376088 * 1.3765253 * 1.3616344 * 0.0000000 6 C 5.0573676 2.2921293 * 4.4254846 2.3379398 * 3.6637460 7 C 2.4525960 * 4.4243433 2.2902424 * 3.6577500 2.3318429 * 8 C 4.2676706 1.3844865 * 4.6869689 2.2645145 * 3.5781021 9 C 3.5278861 4.6894538 1.3855448 * 3.5761899 2.2631225 * 10 C 4.4660786 2.3346527 * 3.0342862 1.4947636 * 2.5421220 * 11 C 1.2056807 * 3.0337684 2.3392805 * 2.5394872 * 1.4948384 * 12 C 6.4302508 3.5968703 5.6713261 3.7252274 5.0286123 13 C 3.2424241 5.6715836 3.5956118 5.0238377 3.7202797 14 C 5.1404562 2.4992090 * 6.0527308 3.6192007 4.8823764 15 C 4.8214094 6.0560550 2.5019812 * 4.8816595 3.6190315 16 C 7.0456674 4.1516149 6.8402015 4.6683923 6.0250761 17 C 4.6000849 6.8431975 4.1548547 6.0237524 4.6670678 18 C 6.4810136 3.7090029 6.9810209 4.6058175 5.9451846 19 C 5.2203542 6.9819993 3.7097080 5.9418765 4.6026216 20 H 2.2588718 * 1.0102062 * 4.0928842 2.0974471 * 2.7206263 * 21 H 4.4088773 4.0963938 1.0106367 * 2.7220964 * 2.0999822 * 22 CL 7.6675855 5.0177420 6.1370568 4.7444865 5.8650691 23 CL 3.2890650 6.1389757 5.0174193 5.8619383 4.7410702 24 H 5.0025512 2.8216088 * 6.5328475 4.1344565 5.2533335 25 H 5.6903302 6.5334663 2.8221813 * 5.2505894 4.1324911 26 H 8.1271152 5.2324727 7.7907550 5.6999149 7.0474665 27 H 5.3671917 7.7932895 5.2345675 7.0453537 5.6977559 28 H 7.2649397 4.6198630 8.0224165 5.6217213 6.9406304 29 H 6.2981212 8.0215716 4.6191383 6.9357542 5.6169516 30 O 5.2242426 3.4879261 2.8938134 * 2.3954765 * 2.9730848 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0573676 2.4525960 * 4.2676706 3.5278861 4.4660786 2 N 2.2921293 * 4.4243433 1.3844865 * 4.6894538 2.3346527 * 3 N 4.4254846 2.2902424 * 4.6869689 1.3855448 * 3.0342862 4 C 2.3379398 * 3.6577500 2.2645145 * 3.5761899 1.4947636 * 5 C 3.6637460 2.3318429 * 3.5781021 2.2631225 * 2.5421220 * 6 C 0.0000000 5.9876111 1.4177334 * 5.7380496 1.4749767 * 7 C 5.9876111 0.0000000 5.7351105 1.4186467 * 4.8473192 8 C 1.4177334 * 5.7351105 0.0000000 5.8298897 2.3349308 * 9 C 5.7380496 1.4186467 * 5.8298897 0.0000000 4.3925491 10 C 1.4749767 * 4.8473192 2.3349308 * 4.3925491 0.0000000 11 C 4.8502769 1.4766206 * 4.3910730 2.3422145 * 3.9403206 12 C 1.3963245 * 7.3593253 2.4242778 * 7.0229885 2.6373930 * 13 C 7.3606336 1.3973704 * 7.0216504 2.4236919 * 6.2440531 14 C 2.4551232 * 6.9188479 1.3914428 * 7.1453899 3.6672247 15 C 6.9225677 2.4579478 * 7.1461102 1.3922088 * 5.5054789 16 C 2.4149361 * 8.3186360 2.7811742 * 8.1483264 3.8509543 17 C 8.3232038 2.4192898 * 8.1496090 2.7838310 * 7.0773207 18 C 2.7798034 * 8.1102333 2.3790305 * 8.1819593 4.2279500 19 C 8.1122579 2.7810170 * 8.1807071 2.3778816 * 6.7436109 20 H 3.2728801 4.2527221 2.1566331 * 4.8192810 3.2996626 21 H 4.2572688 3.2705511 4.8202655 2.1547527 * 2.7848970 * 22 CL 2.7348436 * 8.1464364 4.0443650 7.5215849 3.3260123 23 CL 8.1496193 2.7361821 * 7.5226835 4.0448619 7.2554476 24 H 3.4421938 7.0576678 2.1643839 * 7.4880794 4.4963820 25 H 7.0586776 3.4424418 7.4859018 2.1625105 * 5.5923119 26 H 3.3946676 9.3570649 3.8630074 9.1246522 4.7650534 27 H 9.3608898 3.3985408 9.1254913 3.8644681 8.1397286 28 H 3.8624738 9.0440475 3.3633788 9.1928593 5.3090622 29 H 9.0443682 3.8619071 9.1897686 3.3603068 7.6389943 30 O 2.4535780 * 5.0529240 3.5250622 4.2655940 1.2100673 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2056807 * 6.4302508 3.2424241 5.1404562 4.8214094 2 N 3.0337684 3.5968703 5.6715836 2.4992090 * 6.0560550 3 N 2.3392805 * 5.6713261 3.5956118 6.0527308 2.5019812 * 4 C 2.5394872 * 3.7252274 5.0238377 3.6192007 4.8816595 5 C 1.4948384 * 5.0286123 3.7202797 4.8823764 3.6190315 6 C 4.8502769 1.3963245 * 7.3606336 2.4551232 * 6.9225677 7 C 1.4766206 * 7.3593253 1.3973704 * 6.9188479 2.4579478 * 8 C 4.3910730 2.4242778 * 7.0216504 1.3914428 * 7.1461102 9 C 2.3422145 * 7.0229885 2.4236919 * 7.1453899 1.3922088 * 10 C 3.9403206 2.6373930 * 6.2440531 3.6672247 5.5054789 11 C 0.0000000 6.2459286 2.6381828 * 5.5020986 3.6748223 12 C 6.2459286 0.0000000 8.7401048 2.8283613 * 8.1372629 13 C 2.6381828 * 8.7401048 0.0000000 8.1352684 2.8288162 * 14 C 5.5020986 2.8283613 * 8.1352684 0.0000000 8.4858720 15 C 3.6748223 8.1372629 2.8288162 * 8.4858720 0.0000000 16 C 7.0747199 1.3903227 * 9.6635194 2.4472151 * 9.3358711 17 C 3.8555003 9.6667636 1.3912845 * 9.3362425 2.4507626 * 18 C 6.7424385 2.4102789 * 9.3797914 1.3936584 * 9.4699364 19 C 4.2318281 9.3803078 2.4090815 * 9.4679227 1.3931576 * 20 H 2.7791168 * 4.5230516 5.3493270 2.8825191 * 6.2114115 21 H 3.3054491 5.3523371 4.5205533 6.2116706 2.8812082 * 22 CL 7.2567776 1.7464596 * 9.5431303 4.5747134 8.4271693 23 CL 3.3251668 9.5453010 1.7466103 * 8.4277612 4.5752633 24 H 5.5903713 3.9119974 8.1634130 1.0836662 * 8.8656387 25 H 4.5017496 8.1627461 3.9111599 8.8627230 1.0823529 * 26 H 8.1381508 2.1455867 * 10.7127017 3.4232569 10.2703927 27 H 4.7685415 10.7151683 2.1476746 * 10.2704832 3.4250385 28 H 7.6389770 3.3831286 10.2741730 2.1407436 * 10.5003675 29 H 5.3111865 10.2730295 3.3804139 10.4964885 2.1378202 * 30 O 4.4671140 3.2433468 6.4266339 4.8182640 5.1397403 16 C 17 C 18 C 19 C 20 H 1 O 7.0456674 4.6000849 6.4810136 5.2203542 2.2588718 * 2 N 4.1516149 6.8431975 3.7090029 6.9819993 1.0102062 * 3 N 6.8402015 4.1548547 6.9810209 3.7097080 4.0928842 4 C 4.6683923 6.0237524 4.6058175 5.9418765 2.0974471 * 5 C 6.0250761 4.6670678 5.9451846 4.6026216 2.7206263 * 6 C 2.4149361 * 8.3232038 2.7798034 * 8.1122579 3.2728801 7 C 8.3186360 2.4192898 * 8.1102333 2.7810170 * 4.2527221 8 C 2.7811742 * 8.1496090 2.3790305 * 8.1807071 2.1566331 * 9 C 8.1483264 2.7838310 * 8.1819593 2.3778816 * 4.8192810 10 C 3.8509543 7.0773207 4.2279500 6.7436109 3.2996626 11 C 7.0747199 3.8555003 6.7424385 4.2318281 2.7791168 * 12 C 1.3903227 * 9.6667636 2.4102789 * 9.3803078 4.5230516 13 C 9.6635194 1.3912845 * 9.3797914 2.4090815 * 5.3493270 14 C 2.4472151 * 9.3362425 1.3936584 * 9.4679227 2.8825191 * 15 C 9.3358711 2.4507626 * 9.4699364 1.3931576 * 6.2114115 16 C 0.0000000 10.6915002 1.4008380 * 10.5244064 4.9123011 17 C 10.6915002 0.0000000 10.5266958 1.4025641 * 6.6254667 18 C 1.4008380 * 10.5266958 0.0000000 10.5448700 4.2354035 19 C 10.5244064 1.4025641 * 10.5448700 0.0000000 6.9664906 20 H 4.9123011 6.6254667 4.2354035 6.9664906 0.0000000 21 H 6.6263304 4.9132211 6.9693276 4.2330912 4.6654821 22 CL 2.7129808 * 10.2840585 4.0161559 9.7676775 6.0068664 23 CL 10.2827885 2.7103028 * 9.7693414 4.0140969 5.5452716 24 H 3.4296809 9.4418178 2.1634887 * 9.7294718 2.8174489 * 25 H 9.4390681 3.4330211 9.7287758 2.1645277 * 6.8320843 26 H 1.0819239 * 11.7130503 2.1628031 * 11.4934205 5.9897607 27 H 11.7122831 1.0807130 * 11.4951912 2.1638277 * 7.4967835 28 H 2.1418872 * 11.4630371 1.0828999 * 11.5427470 5.0068411 29 H 11.4592117 2.1407647 * 11.5410261 1.0810648 * 8.0365118 30 O 4.5991979 7.0460162 5.2205594 6.4790131 4.4060603 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4088773 7.6675855 3.2890650 5.0025512 5.6903302 2 N 4.0963938 5.0177420 6.1389757 2.8216088 * 6.5334663 3 N 1.0106367 * 6.1370568 5.0174193 6.5328475 2.8221813 * 4 C 2.7220964 * 4.7444865 5.8619383 4.1344565 5.2505894 5 C 2.0999822 * 5.8650691 4.7410702 5.2533335 4.1324911 6 C 4.2572688 2.7348436 * 8.1496193 3.4421938 7.0586776 7 C 3.2705511 8.1464364 2.7361821 * 7.0576678 3.4424418 8 C 4.8202655 4.0443650 7.5226835 2.1643839 * 7.4859018 9 C 2.1547527 * 7.5215849 4.0448619 7.4880794 2.1625105 * 10 C 2.7848970 * 3.3260123 7.2554476 4.4963820 5.5923119 11 C 3.3054491 7.2567776 3.3251668 5.5903713 4.5017496 12 C 5.3523371 1.7464596 * 9.5453010 3.9119974 8.1627461 13 C 4.5205533 9.5431303 1.7466103 * 8.1634130 3.9111599 14 C 6.2116706 4.5747134 8.4277612 1.0836662 * 8.8627230 15 C 2.8812082 * 8.4271693 4.5752633 8.8656387 1.0823529 * 16 C 6.6263304 2.7129808 * 10.2827885 3.4296809 9.4390681 17 C 4.9132211 10.2840585 2.7103028 * 9.4418178 3.4330211 18 C 6.9693276 4.0161559 9.7693414 2.1634887 * 9.7287758 19 C 4.2330912 9.7676775 4.0140969 9.7294718 2.1645277 * 20 H 4.6654821 6.0068664 5.5452716 2.8174489 * 6.8320843 21 H 0.0000000 5.5459860 6.0059599 6.8349798 2.8138259 * 22 CL 5.5459860 0.0000000 10.5780521 5.6583041 8.2251232 23 CL 6.0059599 10.5780521 0.0000000 8.2280968 5.6575585 24 H 6.8349798 5.6583041 8.2280968 0.0000000 9.3532452 25 H 2.8138259 * 8.2251232 5.6575585 9.3532452 0.0000000 26 H 7.4978295 2.8455358 * 11.3601547 4.3185035 10.3081517 27 H 5.9894527 11.3604233 2.8441116 * 10.3107394 4.3206216 28 H 8.0411957 4.8548634 10.5460196 2.4816153 * 10.7881218 29 H 5.0028855 10.5428508 4.8509929 10.7869394 2.4819736 * 30 O 2.2595202 * 3.2893799 7.6653816 5.6894351 5.0001036 26 H 27 H 28 H 29 H 30 O 1 O 8.1271152 5.3671917 7.2649397 6.2981212 5.2242426 2 N 5.2324727 7.7932895 4.6198630 8.0215716 3.4879261 3 N 7.7907550 5.2345675 8.0224165 4.6191383 2.8938134 * 4 C 5.6999149 7.0453537 5.6217213 6.9357542 2.3954765 * 5 C 7.0474665 5.6977559 6.9406304 5.6169516 2.9730848 * 6 C 3.3946676 9.3608898 3.8624738 9.0443682 2.4535780 * 7 C 9.3570649 3.3985408 9.0440475 3.8619071 5.0529240 8 C 3.8630074 9.1254913 3.3633788 9.1897686 3.5250622 9 C 9.1246522 3.8644681 9.1928593 3.3603068 4.2655940 10 C 4.7650534 8.1397286 5.3090622 7.6389943 1.2100673 * 11 C 8.1381508 4.7685415 7.6389770 5.3111865 4.4671140 12 C 2.1455867 * 10.7151683 3.3831286 10.2730295 3.2433468 13 C 10.7127017 2.1476746 * 10.2741730 3.3804139 6.4266339 14 C 3.4232569 10.2704832 2.1407436 * 10.4964885 4.8182640 15 C 10.2703927 3.4250385 10.5003675 2.1378202 * 5.1397403 16 C 1.0819239 * 11.7122831 2.1418872 * 11.4592117 4.5991979 17 C 11.7130503 1.0807130 * 11.4630371 2.1407647 * 7.0460162 18 C 2.1628031 * 11.4951912 1.0828999 * 11.5410261 5.2205594 19 C 11.4934205 2.1638277 * 11.5427470 1.0810648 * 6.4790131 20 H 5.9897607 7.4967835 5.0068411 8.0365118 4.4060603 21 H 7.4978295 5.9894527 8.0411957 5.0028855 2.2595202 * 22 CL 2.8455358 * 11.3604233 4.8548634 10.5428508 3.2893799 23 CL 11.3601547 2.8441116 * 10.5460196 4.8509929 7.6653816 24 H 4.3185035 10.3107394 2.4816153 * 10.7869394 5.6894351 25 H 10.3081517 4.3206216 10.7881218 2.4819736 * 5.0001036 26 H 0.0000000 12.7437509 2.4710467 * 12.4034199 5.3666282 27 H 12.7437509 0.0000000 12.4067397 2.4702162 * 8.1264049 28 H 2.4710467 * 12.4067397 0.0000000 12.5529620 6.3001725 29 H 12.4034199 2.4702162 * 12.5529620 0.0000000 7.2616613 30 O 5.3666282 8.1264049 6.3001725 7.2616613 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 10983.8 ( 183.1 MIN) TOTAL WALL CLOCK TIME= 10983.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 10984.9 ( 183.1 MIN) TOTAL WALL CLOCK TIME= 10984.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5282609708 -1794.5282609708 0.087102674 0.008464588 1563168967 57209289 2 1 0 -1794.5332925009 -0.0050315301 0.003488037 0.001143248 1563194937 57205664 3 2 0 -1794.5332509999 0.0000415010 0.002705260 0.003031730 1563197796 57205006 4 3 0 -1794.5333535253 -0.0001025254 0.000924594 0.001526836 1563195034 57205552 5 4 0 -1794.5333712019 -0.0000176766 0.000284169 0.000354739 1563195378 57205424 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5324160632 0.0009551387 0.018446189 0.003467400 1563195657 57205383 7 6 0 -1794.5325167307 -0.0001006675 0.001389417 0.000299083 1563187249 57206442 8 7 0 -1794.5325114793 0.0000052514 0.000803978 0.000641416 1563187605 57206353 9 8 0 -1794.5325198793 -0.0000084000 0.000190866 0.000291531 1563187383 57206419 10 9 0 -1794.5325205215 -0.0000006422 0.000077811 0.000129747 1563187323 57206432 11 10 0 -1794.5325206456 -0.0000001240 0.000032999 0.000031932 1563187233 57206431 12 11 0 -1794.5325206644 -0.0000000188 0.000007373 0.000007198 1563187301 57206426 13 12 0 -1794.5325206655 -0.0000000011 0.000002778 0.000002349 1563187277 57206427 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 936.1 SECONDS ( 72.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.8, LAST ITERATION= 83.5 TIME TO SOLVE SCF EQUATIONS= 13.8 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5325206655 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7875422721 TOTAL ELECTRON NUMBER = 167.9988523406 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 953.70 TOTAL CPU TIME= 11938.6 ( 199.0 MIN) TOTAL WALL CLOCK TIME= 11938.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.94 TOTAL CPU TIME= 11939.5 ( 199.0 MIN) TOTAL WALL CLOCK TIME= 11939.5 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.06 TOTAL CPU TIME= 12085.6 ( 201.4 MIN) TOTAL WALL CLOCK TIME= 12085.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 86.23 TOTAL CPU TIME= 12171.8 ( 202.9 MIN) TOTAL WALL CLOCK TIME= 12171.8 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 9 ENERGY= -1794.5325207 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0015297 -0.0252038 -0.0005473 2 N 7.0 -0.0006350 0.0009955 0.0000285 3 N 7.0 0.0027911 0.0006266 0.0021776 4 C 6.0 0.0041592 -0.0014621 0.0013728 5 C 6.0 -0.0074480 0.0002956 -0.0026894 6 C 6.0 -0.0018179 -0.0006683 -0.0000385 7 C 6.0 0.0045867 0.0006989 0.0001951 8 C 6.0 0.0009908 0.0004527 -0.0001040 9 C 6.0 -0.0017776 -0.0020948 -0.0039687 10 C 6.0 -0.0000455 -0.0182982 -0.0010338 11 C 6.0 0.0018449 0.0270723 0.0018841 12 C 6.0 0.0008416 0.0002082 0.0013230 13 C 6.0 -0.0002859 -0.0001225 0.0033306 14 C 6.0 -0.0017212 -0.0001599 -0.0017495 15 C 6.0 0.0009756 -0.0020517 0.0014065 16 C 6.0 0.0004832 -0.0014604 -0.0028478 17 C 6.0 -0.0036969 0.0028040 -0.0044518 18 C 6.0 0.0009589 0.0009698 0.0037928 19 C 6.0 -0.0003075 -0.0021675 0.0028340 20 H 1.0 -0.0000647 -0.0006449 0.0000433 21 H 1.0 -0.0004409 -0.0002417 0.0001875 22 CL 17.0 -0.0001236 0.0005327 -0.0000727 23 CL 17.0 -0.0000555 -0.0009080 -0.0005840 24 H 1.0 0.0000145 0.0003180 0.0001348 25 H 1.0 0.0000633 0.0006027 -0.0004159 26 H 1.0 0.0001014 0.0001408 0.0005442 27 H 1.0 0.0005415 -0.0003909 0.0007436 28 H 1.0 -0.0006393 -0.0007470 -0.0009343 29 H 1.0 0.0015367 0.0017498 -0.0006873 30 O 8.0 0.0006995 0.0191540 0.0001264 MAXIMUM GRADIENT = 0.0270723 RMS GRADIENT = 0.0051087 NSERCH: 9 E= -1794.5325206655 GRAD. MAX= 0.0270723 R.M.S.= 0.0051087 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006081339 PREDICTED ENERGY CHANGE WAS -0.0032009925 RATIO= 0.190 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 524.747460 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03973544 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6896329161 2.0050372066 0.0177622476 N 7.0 1.1549789932 1.4542940155 -0.0077202755 N 7.0 -1.1538779786 -1.4535889493 0.0084795034 C 6.0 0.6503234716 0.1725235627 -0.0010421507 C 6.0 -0.6525379850 -0.1722180078 -0.0008134136 C 6.0 2.9966475631 0.0970985284 0.0052352284 C 6.0 -2.9923602112 -0.0967268693 -0.0208494595 C 6.0 2.5367581117 1.4388454891 -0.0164313991 C 6.0 -2.5381385350 -1.4400198022 0.0456426756 C 6.0 1.8082982304 -0.7609352243 -0.0208035588 C 6.0 -1.8082665150 0.7535571951 0.0159911349 C 6.0 4.3665038219 -0.1515624016 -0.0156774267 C 6.0 -4.3607886386 0.1471735098 0.0251908832 C 6.0 3.4236974066 2.5118942414 -0.0006327989 C 6.0 -3.4254145570 -2.5136238726 -0.0122791978 C 6.0 5.2689382496 0.9058993015 0.0127604352 C 6.0 -5.2704044148 -0.9036757604 -0.0354877547 C 6.0 4.7842828418 2.2186642646 -0.0022884696 C 6.0 -4.7853113082 -2.2139526755 0.0258358459 H 1.0 0.5502217711 2.2679052390 0.0018583264 H 1.0 -0.5517270278 -2.2701662829 -0.0017365266 CL 17.0 4.9708675743 -1.7907773644 0.0004487648 CL 17.0 -4.9701511709 1.7862548025 -0.0050799844 H 1.0 3.0724758044 3.5379608948 -0.0052153418 H 1.0 -3.0734159496 -3.5392970355 0.0162471420 H 1.0 6.3320365362 0.7055676320 0.0116828482 H 1.0 -6.3358792451 -0.7063994595 -0.0185366590 H 1.0 5.5020311721 3.0332434690 0.0054191932 H 1.0 -5.5001419772 -3.0305992104 -0.0118090744 O 8.0 1.6911568828 -1.9923764366 -0.0159907375 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8975480 * 3.4998878 2.9721803 * 2.4117113 * 2 N 2.8975480 * 0.0000000 3.7130670 1.3775548 * 2.4316058 * 3 N 3.4998878 3.7130670 0.0000000 2.4288836 * 1.3759868 * 4 C 2.9721803 * 1.3775548 * 2.4288836 * 0.0000000 1.3476998 * 5 C 2.4117113 * 2.4316058 * 1.3759868 * 1.3476998 * 0.0000000 6 C 5.0598035 2.2877698 * 4.4307454 2.3475445 * 3.6591151 7 C 2.4730551 * 4.4278957 2.2851590 * 3.6526747 2.3411255 * 8 C 4.2642846 1.3818929 * 4.6890929 2.2721012 * 3.5731469 9 C 3.5481202 4.6924426 1.3848258 * 3.5733409 2.2726568 * 10 C 4.4595530 2.3095969 * 3.0422220 1.4874950 * 2.5303562 * 11 C 1.2570916 * 3.0450646 2.3021240 * 2.5263719 * 1.4808952 * 12 C 6.4287504 3.5906448 5.6719020 3.7303140 5.0191063 13 C 3.2537341 5.6686277 3.5842706 5.0112449 3.7220707 14 C 5.1384229 2.5031284 * 6.0563468 3.6282583 4.8805895 15 C 4.8406754 6.0600659 2.5067875 * 4.8813067 3.6292089 16 C 7.0448451 4.1503996 6.8424975 4.6764979 6.0188373 17 C 4.6136072 6.8444389 4.1533273 6.0178410 4.6755666 18 C 6.4774705 3.7089268 6.9819276 4.6126254 5.9393048 19 C 5.2328927 6.9817053 3.7102240 5.9365071 4.6096861 20 H 2.2552830 * 1.0137979 * 4.0931063 2.0977734 * 2.7204484 * 21 H 4.4240903 4.0968873 1.0146372 * 2.7224363 * 2.1003692 * 22 CL 7.6662099 5.0091477 6.1340255 4.7456985 5.8517028 23 CL 3.2878850 6.1341197 5.0060676 5.8475533 4.7410355 24 H 5.0028055 2.8316899 * 6.5404758 4.1464452 5.2574875 25 H 5.7144116 6.5433821 2.8345837 * 5.2577701 4.1470667 26 H 8.1262438 5.2309552 7.7910772 5.7066769 7.0395273 27 H 5.3796665 7.7962600 5.2356622 7.0412953 5.7084176 28 H 7.2648051 4.6249450 8.0270045 5.6323022 6.9392899 29 H 6.3149416 8.0252675 4.6235683 6.9345754 5.6275864 30 O 5.2354746 3.4881359 2.8957062 * 2.4021552 * 2.9675095 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0598035 2.4730551 * 4.2642846 3.5481202 4.4595530 2 N 2.2877698 * 4.4278957 1.3818929 * 4.6924426 2.3095969 * 3 N 4.4307454 2.2851590 * 4.6890929 1.3848258 * 3.0422220 4 C 2.3475445 * 3.6526747 2.2721012 * 3.5733409 1.4874950 * 5 C 3.6591151 2.3411255 * 3.5731469 2.2726568 * 2.5303562 * 6 C 0.0000000 5.9922002 1.4185389 * 5.7444079 1.4659721 * 7 C 5.9922002 0.0000000 5.7383928 1.4195684 * 4.8463898 8 C 1.4185389 * 5.7383928 0.0000000 5.8349203 2.3172631 * 9 C 5.7444079 1.4195684 * 5.8349203 0.0000000 4.3996686 10 C 1.4659721 * 4.8463898 2.3172631 * 4.3996686 0.0000000 11 C 4.8495621 1.4582243 * 4.3988533 2.3120061 * 3.9210434 12 C 1.3923993 * 7.3590702 2.4243282 * 7.0240991 2.6297866 * 13 C 7.3576337 1.3907564 * 7.0175708 2.4169514 * 6.2357365 14 C 2.4522733 * 6.9261178 1.3922444 * 7.1528493 3.6498403 15 C 6.9324642 2.4554023 * 7.1532884 1.3940012 * 5.5193967 16 C 2.4119536 * 8.3219854 2.7838269 * 8.1519854 3.8412880 17 C 8.3275060 2.4167884 * 8.1510463 2.7855922 * 7.0801569 18 C 2.7742995 * 8.1140346 2.3790092 * 8.1857267 4.2112754 19 C 8.1178979 2.7747970 * 8.1827515 2.3767940 * 6.7519717 20 H 3.2706899 4.2593295 2.1526730 * 4.8258258 3.2798086 21 H 4.2655543 3.2681638 4.8265645 2.1534202 * 2.8014034 * 22 CL 2.7316008 * 8.1414530 4.0442104 7.5173297 3.3260895 23 CL 8.1439080 2.7308471 * 7.5149524 4.0405576 7.2412568 24 H 3.4417137 7.0706036 2.1664267 * 7.5007914 4.4809481 25 H 7.0759568 3.4437241 7.5004682 2.1666451 * 5.6170989 26 H 3.3904418 9.3589054 3.8655692 9.1260454 4.7556171 27 H 9.3670823 3.3986505 9.1282952 3.8684819 8.1443604 28 H 3.8597790 9.0527393 3.3668125 9.2008712 5.2952944 29 H 9.0541822 3.8596189 9.1960709 3.3625449 7.6527612 30 O 2.4638714 * 5.0526076 3.5338825 4.2656578 1.2370096 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2570916 * 6.4287504 3.2537341 5.1384229 4.8406754 2 N 3.0450646 3.5906448 5.6686277 2.5031284 * 6.0600659 3 N 2.3021240 * 5.6719020 3.5842706 6.0563468 2.5067875 * 4 C 2.5263719 * 3.7303140 5.0112449 3.6282583 4.8813067 5 C 1.4808952 * 5.0191063 3.7220707 4.8805895 3.6292089 6 C 4.8495621 1.3923993 * 7.3576337 2.4522733 * 6.9324642 7 C 1.4582243 * 7.3590702 1.3907564 * 6.9261178 2.4554023 * 8 C 4.3988533 2.4243282 * 7.0175708 1.3922444 * 7.1532884 9 C 2.3120061 * 7.0240991 2.4169514 * 7.1528493 1.3940012 * 10 C 3.9210434 2.6297866 * 6.2357365 3.6498403 5.5193967 11 C 0.0000000 6.2408359 2.6235768 * 5.5195536 3.6456055 12 C 6.2408359 0.0000000 8.7324995 2.8254401 * 8.1420721 13 C 2.6235768 * 8.7324995 0.0000000 8.1357725 2.8206686 * 14 C 5.5195536 2.8254401 * 8.1357725 0.0000000 8.4950752 15 C 3.6456055 8.1420721 2.8206686 * 8.4950752 0.0000000 16 C 7.0788450 1.3904754 * 9.6595786 2.4462855 * 9.3426729 17 C 3.8386808 9.6662334 1.3911747 * 9.3410246 2.4487669 * 18 C 6.7534125 2.4068014 * 9.3767884 1.3918259 * 9.4759581 19 C 4.2034518 9.3814123 2.3989866 * 9.4721779 1.3930451 * 20 H 2.8028408 * 4.5186436 5.3493991 2.8838168 * 6.2184327 21 H 3.2744632 5.3551537 4.5114529 6.2186899 2.8840012 * 22 CL 7.2408935 1.7471523 * 9.5307961 4.5723866 8.4273497 23 CL 3.3263227 9.5356371 1.7489501 * 8.4251568 4.5689408 24 H 5.6191636 3.9098849 8.1701765 1.0845231 * 8.8794317 25 H 4.4753995 8.1749723 3.9048013 8.8786082 1.0847683 * 26 H 8.1404456 2.1444671 * 10.7074038 3.4236536 10.2748051 27 H 4.7573041 10.7167558 2.1520878 * 10.2765301 3.4259165 28 H 7.6575148 3.3812506 10.2764296 2.1427349 * 10.5103443 29 H 5.2868286 10.2781111 3.3760531 10.5049640 2.1381669 * 30 O 4.4482737 3.2474725 6.4191444 4.8260115 5.1430551 16 C 17 C 18 C 19 C 20 H 1 O 7.0448451 4.6136072 6.4774705 5.2328927 2.2552830 * 2 N 4.1503996 6.8444389 3.7089268 6.9817053 1.0137979 * 3 N 6.8424975 4.1533273 6.9819276 3.7102240 4.0931063 4 C 4.6764979 6.0178410 4.6126254 5.9365071 2.0977734 * 5 C 6.0188373 4.6755666 5.9393048 4.6096861 2.7204484 * 6 C 2.4119536 * 8.3275060 2.7742995 * 8.1178979 3.2706899 7 C 8.3219854 2.4167884 * 8.1140346 2.7747970 * 4.2593295 8 C 2.7838269 * 8.1510463 2.3790092 * 8.1827515 2.1526730 * 9 C 8.1519854 2.7855922 * 8.1857267 2.3767940 * 4.8258258 10 C 3.8412880 7.0801569 4.2112754 6.7519717 3.2798086 11 C 7.0788450 3.8386808 6.7534125 4.2034518 2.8028408 * 12 C 1.3904754 * 9.6662334 2.4068014 * 9.3814123 4.5186436 13 C 9.6595786 1.3911747 * 9.3767884 2.3989866 * 5.3493991 14 C 2.4462855 * 9.3410246 1.3918259 * 9.4721779 2.8838168 * 15 C 9.3426729 2.4487669 * 9.4759581 1.3930451 * 6.2184327 16 C 0.0000000 10.6936726 1.3994532 * 10.5271830 4.9113607 17 C 10.6936726 0.0000000 10.5283828 1.3985355 * 6.6287261 18 C 1.3994532 * 10.5283828 0.0000000 10.5463745 4.2343494 19 C 10.5271830 1.3985355 * 10.5463745 0.0000000 6.9681804 20 H 4.9113607 6.6287261 4.2343494 6.9681804 0.0000000 21 H 6.6308180 4.9126726 6.9729908 4.2340472 4.6699462 22 CL 2.7131279 * 10.2796835 4.0137817 9.7653852 6.0012512 23 CL 10.2768816 2.7068068 * 9.7640140 4.0045950 5.5413494 24 H 3.4281947 9.4515979 2.1612116 * 9.7380846 2.8239789 * 25 H 9.4527592 3.4316081 9.7415549 2.1649978 * 6.8450388 26 H 1.0818096 * 11.7136043 2.1645318 * 11.4943126 5.9891884 27 H 11.7163252 1.0837167 * 11.4984463 2.1630873 * 7.5010194 28 H 2.1400886 * 11.4693668 1.0857078 * 11.5482856 5.0106059 29 H 11.4660243 2.1394259 * 11.5466121 1.0859611 * 8.0424647 30 O 4.6044922 7.0462036 5.2249861 6.4803924 4.4104480 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4240903 7.6662099 3.2878850 5.0028055 5.7144116 2 N 4.0968873 5.0091477 6.1341197 2.8316899 * 6.5433821 3 N 1.0146372 * 6.1340255 5.0060676 6.5404758 2.8345837 * 4 C 2.7224363 * 4.7456985 5.8475533 4.1464452 5.2577701 5 C 2.1003692 * 5.8517028 4.7410355 5.2574875 4.1470667 6 C 4.2655543 2.7316008 * 8.1439080 3.4417137 7.0759568 7 C 3.2681638 8.1414530 2.7308471 * 7.0706036 3.4437241 8 C 4.8265645 4.0442104 7.5149524 2.1664267 * 7.5004682 9 C 2.1534202 * 7.5173297 4.0405576 7.5007914 2.1666451 * 10 C 2.8014034 * 3.3260895 7.2412568 4.4809481 5.6170989 11 C 3.2744632 7.2408935 3.3263227 5.6191636 4.4753995 12 C 5.3551537 1.7471523 * 9.5356371 3.9098849 8.1749723 13 C 4.5114529 9.5307961 1.7489501 * 8.1701765 3.9048013 14 C 6.2186899 4.5723866 8.4251568 1.0845231 * 8.8786082 15 C 2.8840012 * 8.4273497 4.5689408 8.8794317 1.0847683 * 16 C 6.6308180 2.7131279 * 10.2768816 3.4281947 9.4527592 17 C 4.9126726 10.2796835 2.7068068 * 9.4515979 3.4316081 18 C 6.9729908 4.0137817 9.7640140 2.1612116 * 9.7415549 19 C 4.2340472 9.7653852 4.0045950 9.7380846 2.1649978 * 20 H 4.6699462 6.0012512 5.5413494 2.8239789 * 6.8450388 21 H 0.0000000 5.5433627 5.9980860 6.8461084 2.8231067 * 22 CL 5.5433627 0.0000000 10.5649914 5.6567990 8.2321363 23 CL 5.9980860 10.5649914 0.0000000 8.2311799 5.6532788 24 H 6.8461084 5.6567990 8.2311799 0.0000000 9.3733679 25 H 2.8231067 * 8.2321363 5.6532788 9.3733679 0.0000000 26 H 7.4994249 2.8433511 * 11.3537488 4.3182720 10.3189841 27 H 5.9918333 11.3586425 2.8423088 * 10.3214300 4.3209010 28 H 8.0482417 4.8531780 10.5461696 2.4814496 * 10.8044759 29 H 5.0065128 10.5441619 4.8459280 10.7998056 2.4796290 * 30 O 2.2600661 * 3.2859420 7.6584070 5.7002447 5.0095067 26 H 27 H 28 H 29 H 30 O 1 O 8.1262438 5.3796665 7.2648051 6.3149416 5.2354746 2 N 5.2309552 7.7962600 4.6249450 8.0252675 3.4881359 3 N 7.7910772 5.2356622 8.0270045 4.6235683 2.8957062 * 4 C 5.7066769 7.0412953 5.6323022 6.9345754 2.4021552 * 5 C 7.0395273 5.7084176 6.9392899 5.6275864 2.9675095 * 6 C 3.3904418 9.3670823 3.8597790 9.0541822 2.4638714 * 7 C 9.3589054 3.3986505 9.0527393 3.8596189 5.0526076 8 C 3.8655692 9.1282952 3.3668125 9.1960709 3.5338825 9 C 9.1260454 3.8684819 9.2008712 3.3625449 4.2656578 10 C 4.7556171 8.1443604 5.2952944 7.6527612 1.2370096 * 11 C 8.1404456 4.7573041 7.6575148 5.2868286 4.4482737 12 C 2.1444671 * 10.7167558 3.3812506 10.2781111 3.2474725 13 C 10.7074038 2.1520878 * 10.2764296 3.3760531 6.4191444 14 C 3.4236536 10.2765301 2.1427349 * 10.5049640 4.8260115 15 C 10.2748051 3.4259165 10.5103443 2.1381669 * 5.1430551 16 C 1.0818096 * 11.7163252 2.1400886 * 11.4660243 4.6044922 17 C 11.7136043 1.0837167 * 11.4693668 2.1394259 * 7.0462036 18 C 2.1645318 * 11.4984463 1.0857078 * 11.5466121 5.2249861 19 C 11.4943126 2.1630873 * 11.5482856 1.0859611 * 6.4803924 20 H 5.9891884 7.5010194 5.0106059 8.0424647 4.4104480 21 H 7.4994249 5.9918333 8.0482417 5.0065128 2.2600661 * 22 CL 2.8433511 * 11.3586425 4.8531780 10.5441619 3.2859420 23 CL 11.3537488 2.8423088 * 10.5461696 4.8459280 7.6584070 24 H 4.3182720 10.3214300 2.4814496 * 10.7998056 5.7002447 25 H 10.3189841 4.3209010 10.8044759 2.4796290 * 5.0095067 26 H 0.0000000 12.7463977 2.4712392 * 12.4080596 5.3681870 27 H 12.7463977 0.0000000 12.4145731 2.4699001 * 8.1293943 28 H 2.4712392 * 12.4145731 0.0000000 12.5625753 6.3071449 29 H 12.4080596 2.4699001 * 12.5625753 0.0000000 7.2658587 30 O 5.3681870 8.1293943 6.3071449 7.2658587 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 12171.9 ( 202.9 MIN) TOTAL WALL CLOCK TIME= 12171.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 12173.0 ( 202.9 MIN) TOTAL WALL CLOCK TIME= 12173.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5191696455 -1794.5191696455 0.088430361 0.014115257 1580505929 57201798 2 1 0 -1794.5259436547 -0.0067740092 0.032451813 0.013691474 1580532081 57198260 3 2 0 -1794.5244392014 0.0015044534 0.021842500 0.019849614 1580495939 57206033 4 3 0 -1794.5278139833 -0.0033747819 0.002246287 0.001901430 1580523724 57200533 5 4 0 -1794.5278612571 -0.0000472738 0.000810293 0.000941728 1580523110 57200666 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5283863111 -0.0005250540 0.018029952 0.002996857 1580521779 57200910 7 6 0 -1794.5284673925 -0.0000810814 0.002557529 0.001525042 1580513188 57201605 8 7 0 -1794.5283981094 0.0000692831 0.001757682 0.003620243 1580514129 57201629 9 8 0 -1794.5284855789 -0.0000874694 0.000314241 0.000312649 1580513787 57201585 10 9 0 -1794.5284869161 -0.0000013373 0.000112808 0.000053105 1580513808 57201578 11 10 0 -1794.5284869489 -0.0000000327 0.000043135 0.000038750 1580513754 57201602 12 11 0 -1794.5284869728 -0.0000000239 0.000008930 0.000007876 1580513856 57201584 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 847.5 SECONDS ( 70.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.3, LAST ITERATION= 80.4 TIME TO SOLVE SCF EQUATIONS= 12.7 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5284869728 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7613128249 TOTAL ELECTRON NUMBER = 167.9989447868 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 864.28 TOTAL CPU TIME= 13037.3 ( 217.3 MIN) TOTAL WALL CLOCK TIME= 13037.3 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.96 TOTAL CPU TIME= 13038.3 ( 217.3 MIN) TOTAL WALL CLOCK TIME= 13038.3 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 148.21 TOTAL CPU TIME= 13186.5 ( 219.8 MIN) TOTAL WALL CLOCK TIME= 13186.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.93 TOTAL CPU TIME= 13275.4 ( 221.3 MIN) TOTAL WALL CLOCK TIME= 13275.4 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 10 ENERGY= -1794.5284870 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0043189 0.0376848 -0.0010996 2 N 7.0 0.0051671 -0.0067517 0.0004867 3 N 7.0 -0.0023402 0.0108701 -0.0027781 4 C 6.0 -0.0159758 -0.0079245 0.0032865 5 C 6.0 0.0142626 0.0065123 -0.0031052 6 C 6.0 0.0030073 -0.0034288 0.0072385 7 C 6.0 -0.0012854 0.0060160 -0.0159714 8 C 6.0 -0.0015942 0.0015492 -0.0051065 9 C 6.0 -0.0018938 -0.0003584 0.0177054 10 C 6.0 0.0045454 0.0257265 -0.0057192 11 C 6.0 -0.0074573 -0.0501314 0.0056789 12 C 6.0 -0.0024557 0.0023223 -0.0055366 13 C 6.0 0.0068614 -0.0058189 0.0126615 14 C 6.0 0.0012955 -0.0016473 0.0026178 15 C 6.0 -0.0018876 -0.0007340 -0.0130266 16 C 6.0 0.0010475 -0.0001743 0.0042495 17 C 6.0 -0.0020914 0.0005264 -0.0135147 18 C 6.0 -0.0023114 -0.0008445 -0.0027094 19 C 6.0 0.0021339 0.0043846 0.0137675 20 H 1.0 -0.0005243 0.0017447 0.0000835 21 H 1.0 0.0010370 -0.0028383 -0.0005590 22 CL 17.0 -0.0000679 0.0001223 0.0007050 23 CL 17.0 -0.0004028 -0.0004119 -0.0010349 24 H 1.0 -0.0000430 0.0008803 -0.0000447 25 H 1.0 0.0004944 -0.0009154 0.0011015 26 H 1.0 0.0000655 -0.0002053 -0.0002884 27 H 1.0 -0.0016518 -0.0003376 0.0011285 28 H 1.0 0.0009434 0.0003095 0.0000890 29 H 1.0 -0.0004710 -0.0004773 -0.0019539 30 O 8.0 -0.0027261 -0.0156494 0.0016487 MAXIMUM GRADIENT = 0.0501314 RMS GRADIENT = 0.0090937 NSERCH: 10 E= -1794.5284869728 GRAD. MAX= 0.0501314 R.M.S.= 0.0090937 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0040336926 PREDICTED ENERGY CHANGE WAS -0.0026708787 RATIO= -1.510 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 520.913918 TRIM/QA LAMBDA FOR NON-TS MODES = -0.27370140 TRIM/QA STEP HAS LENGTH = 0.088388 RADIUS OF STEP TAKEN= 0.08839 CURRENT TRUST RADIUS= 0.08839 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6920419021 1.9957216494 0.0182276261 N 7.0 1.1536307922 1.4591381752 -0.0077628855 N 7.0 -1.1533687465 -1.4595809597 0.0109862678 C 6.0 0.6548355628 0.1760367226 -0.0055346193 C 6.0 -0.6556838361 -0.1757022989 0.0024068345 C 6.0 2.9951650380 0.0974659830 -0.0011666138 C 6.0 -2.9928563514 -0.0977319992 -0.0057024595 C 6.0 2.5373222328 1.4387452720 -0.0118392833 C 6.0 -2.5371616363 -1.4396418209 0.0283223521 C 6.0 1.8064682438 -0.7705954920 -0.0144875679 C 6.0 -1.8058697754 0.7699678904 0.0117044898 C 6.0 4.3671812031 -0.1529630292 -0.0113090422 C 6.0 -4.3646580294 0.1509653103 0.0120386241 C 6.0 3.4237222226 2.5125138611 -0.0028082765 C 6.0 -3.4246409076 -2.5127703773 0.0012892174 C 6.0 5.2682803225 0.9060334879 0.0097075141 C 6.0 -5.2687837384 -0.9048360641 -0.0208994663 C 6.0 4.7851789668 2.2194060802 -0.0000775181 C 6.0 -4.7857960618 -2.2172925289 0.0111342189 H 1.0 0.5492733093 2.2689502779 0.0019261105 H 1.0 -0.5501529290 -2.2701290551 -0.0012470295 CL 17.0 4.9713598285 -1.7916815265 -0.0000649396 CL 17.0 -4.9707235610 1.7890089747 -0.0040100502 H 1.0 3.0718640184 3.5372935084 -0.0049899187 H 1.0 -3.0733700658 -3.5381813895 0.0153510948 H 1.0 6.3316916738 0.7058664725 0.0117418338 H 1.0 -6.3335872045 -0.7062224363 -0.0199872545 H 1.0 5.5015154824 3.0336592219 0.0050411086 H 1.0 -5.5006561338 -3.0317903894 -0.0097311029 O 8.0 1.6930319828 -1.9916535207 -0.0180992648 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8959369 * 3.4970469 2.9697898 * 2.4061110 * 2 N 2.8959369 * 0.0000000 3.7204193 1.3766448 * 2.4385295 * 3 N 3.4970469 3.7204193 0.0000000 2.4382619 * 1.3769925 * 4 C 2.9697898 * 1.3766448 * 2.4382619 * 0.0000000 1.3569246 * 5 C 2.4061110 * 2.4385295 * 1.3769925 * 1.3569246 * 0.0000000 6 C 5.0570406 2.2902932 * 4.4311258 2.3416521 * 3.6610560 7 C 2.4648000 * 4.4291314 2.2888044 * 3.6579510 2.3384868 * 8 C 4.2659873 1.3838477 * 4.6927621 2.2667661 * 3.5779787 9 C 3.5378032 4.6932053 1.3840451 * 3.5777660 2.2667539 * 10 C 4.4601742 2.3233498 * 3.0390763 1.4907886 * 2.5330567 * 11 C 1.2310449 * 3.0387462 2.3230683 * 2.5314269 * 1.4890622 * 12 C 6.4289893 3.5952453 5.6731137 3.7269001 5.0229352 13 C 3.2474669 5.6712626 3.5925255 5.0195870 3.7233445 14 C 5.1418440 2.5025867 * 6.0603209 3.6229637 4.8854976 15 C 4.8299779 6.0610817 2.5035933 * 4.8858836 3.6233978 16 C 7.0451102 4.1516949 6.8435159 4.6708672 6.0219230 17 C 4.6051979 6.8436799 4.1527580 6.0214440 4.6704250 18 C 6.4811079 3.7102842 6.9858011 4.6081585 5.9447068 19 C 5.2269354 6.9852195 3.7106138 5.9438014 4.6071677 20 H 2.2579667 * 1.0105135 * 4.0989044 2.0955873 * 2.7254813 * 21 H 4.4160811 4.1000434 1.0104490 * 2.7268558 * 2.0970869 * 22 CL 7.6645731 5.0142739 6.1337357 4.7438725 5.8544868 23 CL 3.2852668 6.1332328 5.0125601 5.8522301 4.7412761 24 H 5.0071731 2.8281365 * 6.5438216 4.1400572 5.2612741 25 H 5.7036969 6.5453245 2.8296650 * 5.2626390 4.1414538 26 H 8.1267502 5.2326010 7.7920018 5.7015536 7.0427741 27 H 5.3708384 7.7940599 5.2348039 7.0439082 5.7026783 28 H 7.2680641 4.6242169 8.0297401 5.6264042 6.9434222 29 H 6.3073133 8.0279498 4.6228973 6.9411995 5.6241571 30 O 5.2306028 3.4927101 2.8958495 * 2.4035163 * 2.9689334 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0570406 2.4648000 * 4.2659873 3.5378032 4.4601742 2 N 2.2902932 * 4.4291314 1.3838477 * 4.6932053 2.3233498 * 3 N 4.4311258 2.2888044 * 4.6927621 1.3840451 * 3.0390763 4 C 2.3416521 * 3.6579510 2.2667661 * 3.5777660 1.4907886 * 5 C 3.6610560 2.3384868 * 3.5779787 2.2667539 * 2.5330567 * 6 C 0.0000000 5.9912038 1.4173087 * 5.7419690 1.4719743 * 7 C 5.9912038 0.0000000 5.7396581 1.4175815 * 4.8462706 8 C 1.4173087 * 5.7396581 0.0000000 5.8341333 2.3270886 * 9 C 5.7419690 1.4175815 * 5.8341333 0.0000000 4.3950627 10 C 1.4719743 * 4.8462706 2.3270886 * 4.3950627 0.0000000 11 C 4.8479232 1.4704228 * 4.3944436 2.3275393 * 3.9272137 12 C 1.3947207 * 7.3602469 2.4252669 * 7.0233228 2.6341471 * 13 C 7.3600294 1.3942758 * 7.0211309 2.4228164 * 6.2396136 14 C 2.4527781 * 6.9271836 1.3923956 * 7.1521074 3.6598434 15 C 6.9301694 2.4533441 * 7.1525976 1.3928227 * 5.5136127 16 C 2.4126651 * 8.3219085 2.7825129 * 8.1503045 3.8465326 17 C 8.3245329 2.4148485 * 8.1503218 2.7839180 * 7.0765283 18 C 2.7761089 * 8.1158483 2.3795860 * 8.1857260 4.2205491 19 C 8.1179809 2.7762300 * 8.1850597 2.3793682 * 6.7491879 20 H 3.2707400 4.2600382 2.1544764 * 4.8249801 3.2893232 21 H 4.2631896 3.2689645 4.8258019 2.1537843 * 2.7932847 * 22 CL 2.7339030 * 8.1423729 4.0447911 7.5168233 3.3255621 23 CL 8.1435070 2.7334508 * 7.5162156 4.0431986 7.2444471 24 H 3.4406846 7.0706608 2.1655684 * 7.4988108 4.4899025 25 H 7.0742719 3.4414558 7.5000271 2.1660000 * 5.6101020 26 H 3.3915672 9.3591277 3.8645707 9.1246940 4.7600709 27 H 9.3633267 3.3957249 9.1265540 3.8669219 8.1403118 28 H 3.8604484 9.0531806 3.3660774 9.1995268 5.3034055 29 H 9.0538001 3.8597635 9.1975426 3.3643253 7.6489929 30 O 2.4617590 * 5.0541707 3.5327753 4.2663110 1.2263211 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2310449 * 6.4289893 3.2474669 5.1418440 4.8299779 2 N 3.0387462 3.5952453 5.6712626 2.5025867 * 6.0610817 3 N 2.3230683 * 5.6731137 3.5925255 6.0603209 2.5035933 * 4 C 2.5314269 * 3.7269001 5.0195870 3.6229637 4.8858836 5 C 1.4890622 * 5.0229352 3.7233445 4.8854976 3.6233978 6 C 4.8479232 1.3947207 * 7.3600294 2.4527781 * 6.9301694 7 C 1.4704228 * 7.3602469 1.3942758 * 6.9271836 2.4533441 * 8 C 4.3944436 2.4252669 * 7.0211309 1.3923956 * 7.1525976 9 C 2.3275393 * 7.0233228 2.4228164 * 7.1521074 1.3928227 * 10 C 3.9272137 2.6341471 * 6.2396136 3.6598434 5.5136127 11 C 0.0000000 6.2417057 2.6325960 * 5.5122871 3.6601775 12 C 6.2417057 0.0000000 8.7371582 2.8275350 * 8.1413353 13 C 2.6325960 * 8.7371582 0.0000000 8.1385502 2.8247541 * 14 C 5.5122871 2.8275350 * 8.1385502 0.0000000 8.4943261 15 C 3.6601775 8.1413353 2.8247541 * 8.4943261 0.0000000 16 C 7.0754588 1.3906455 * 9.6624859 2.4460847 * 9.3410476 17 C 3.8467914 9.6652587 1.3904117 * 9.3401428 2.4467954 * 18 C 6.7485505 2.4089382 * 9.3807308 1.3926536 * 9.4760033 19 C 4.2194414 9.3829075 2.4054112 * 9.4745688 1.3928918 * 20 H 2.7917276 * 4.5213117 5.3509517 2.8847534 * 6.2174631 21 H 3.2892525 5.3537527 4.5180000 6.2181476 2.8847118 * 22 CL 7.2452072 1.7465843 * 9.5359977 4.5739794 8.4269092 23 CL 3.3249047 9.5377028 1.7466425 * 8.4255671 4.5711820 24 H 5.6080885 3.9109947 8.1712526 1.0835046 * 8.8773807 25 H 4.4907372 8.1744858 3.9086109 8.8782572 1.0840003 * 26 H 8.1378139 2.1441597 * 10.7107335 3.4235176 10.2735465 27 H 4.7623909 10.7150649 2.1476682 * 10.2745144 3.4243301 28 H 7.6499818 3.3825350 10.2786844 2.1421669 * 10.5090039 29 H 5.3014405 10.2791956 3.3794821 10.5063736 2.1399398 * 30 O 4.4575503 3.2452893 6.4255219 4.8252509 5.1441729 16 C 17 C 18 C 19 C 20 H 1 O 7.0451102 4.6051979 6.4811079 5.2269354 2.2579667 * 2 N 4.1516949 6.8436799 3.7102842 6.9852195 1.0105135 * 3 N 6.8435159 4.1527580 6.9858011 3.7106138 4.0989044 4 C 4.6708672 6.0214440 4.6081585 5.9438014 2.0955873 * 5 C 6.0219230 4.6704250 5.9447068 4.6071677 2.7254813 * 6 C 2.4126651 * 8.3245329 2.7761089 * 8.1179809 3.2707400 7 C 8.3219085 2.4148485 * 8.1158483 2.7762300 * 4.2600382 8 C 2.7825129 * 8.1503218 2.3795860 * 8.1850597 2.1544764 * 9 C 8.1503045 2.7839180 * 8.1857260 2.3793682 * 4.8249801 10 C 3.8465326 7.0765283 4.2205491 6.7491879 3.2893232 11 C 7.0754588 3.8467914 6.7485505 4.2194414 2.7917276 * 12 C 1.3906455 * 9.6652587 2.4089382 * 9.3829075 4.5213117 13 C 9.6624859 1.3904117 * 9.3807308 2.4054112 * 5.3509517 14 C 2.4460847 * 9.3401428 1.3926536 * 9.4745688 2.8847534 * 15 C 9.3410476 2.4467954 * 9.4760033 1.3928918 * 6.2174631 16 C 0.0000000 10.6915810 1.3994393 * 10.5280397 4.9118866 17 C 10.6915810 0.0000000 10.5282234 1.3988728 * 6.6274602 18 C 1.3994393 * 10.5282234 0.0000000 10.5493120 4.2361959 19 C 10.5280397 1.3988728 * 10.5493120 0.0000000 6.9706115 20 H 4.9118866 6.6274602 4.2361959 6.9706115 0.0000000 21 H 6.6288984 4.9122182 6.9729258 4.2359908 4.6703307 22 CL 2.7140235 * 10.2784955 4.0154062 9.7664406 6.0036309 23 CL 10.2770149 2.7103369 * 9.7653925 4.0105959 5.5408252 24 H 3.4275341 9.4498240 2.1615503 * 9.7395248 2.8235096 * 25 H 9.4516776 3.4286532 9.7420144 2.1626761 * 6.8444506 26 H 1.0820881 * 11.7118085 2.1639416 * 11.4953640 5.9899657 27 H 11.7133932 1.0831688 * 11.4972457 2.1633212 * 7.4983933 28 H 2.1403765 * 11.4678578 1.0845148 * 11.5499485 5.0109372 29 H 11.4663345 2.1395851 * 11.5487472 1.0839128 * 8.0436083 30 O 4.6021477 7.0461378 5.2244350 6.4828219 4.4114997 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4160811 7.6645731 3.2852668 5.0071731 5.7036969 2 N 4.1000434 5.0142739 6.1332328 2.8281365 * 6.5453245 3 N 1.0104490 * 6.1337357 5.0125601 6.5438216 2.8296650 * 4 C 2.7268558 * 4.7438725 5.8522301 4.1400572 5.2626390 5 C 2.0970869 * 5.8544868 4.7412761 5.2612741 4.1414538 6 C 4.2631896 2.7339030 * 8.1435070 3.4406846 7.0742719 7 C 3.2689645 8.1423729 2.7334508 * 7.0706608 3.4414558 8 C 4.8258019 4.0447911 7.5162156 2.1655684 * 7.5000271 9 C 2.1537843 * 7.5168233 4.0431986 7.4988108 2.1660000 * 10 C 2.7932847 * 3.3255621 7.2444471 4.4899025 5.6101020 11 C 3.2892525 7.2452072 3.3249047 5.6080885 4.4907372 12 C 5.3537527 1.7465843 * 9.5377028 3.9109947 8.1744858 13 C 4.5180000 9.5359977 1.7466425 * 8.1712526 3.9086109 14 C 6.2181476 4.5739794 8.4255671 1.0835046 * 8.8782572 15 C 2.8847118 * 8.4269092 4.5711820 8.8773807 1.0840003 * 16 C 6.6288984 2.7140235 * 10.2770149 3.4275341 9.4516776 17 C 4.9122182 10.2784955 2.7103369 * 9.4498240 3.4286532 18 C 6.9729258 4.0154062 9.7653925 2.1615503 * 9.7420144 19 C 4.2359908 9.7664406 4.0105959 9.7395248 2.1626761 * 20 H 4.6703307 6.0036309 5.5408252 2.8235096 * 6.8444506 21 H 0.0000000 5.5422032 6.0015043 6.8443537 2.8239789 * 22 CL 5.5422032 0.0000000 10.5672315 5.6573919 8.2321430 23 CL 6.0015043 10.5672315 0.0000000 8.2304140 5.6550228 24 H 6.8443537 5.6573919 8.2304140 0.0000000 9.3715880 25 H 2.8239789 * 8.2321430 5.6550228 9.3715880 0.0000000 26 H 7.4977665 2.8440092 * 11.3542079 4.3178392 10.3182916 27 H 5.9911824 11.3569558 2.8432081 * 10.3184381 4.3185942 28 H 8.0469187 4.8543799 10.5459484 2.4813211 * 10.8036039 29 H 5.0087605 10.5451924 4.8498420 10.8000457 2.4796731 * 30 O 2.2604670 * 3.2844707 7.6615433 5.6982984 5.0111332 26 H 27 H 28 H 29 H 30 O 1 O 8.1267502 5.3708384 7.2680641 6.3073133 5.2306028 2 N 5.2326010 7.7940599 4.6242169 8.0279498 3.4927101 3 N 7.7920018 5.2348039 8.0297401 4.6228973 2.8958495 * 4 C 5.7015536 7.0439082 5.6264042 6.9411995 2.4035163 * 5 C 7.0427741 5.7026783 6.9434222 5.6241571 2.9689334 * 6 C 3.3915672 9.3633267 3.8604484 9.0538001 2.4617590 * 7 C 9.3591277 3.3957249 9.0531806 3.8597635 5.0541707 8 C 3.8645707 9.1265540 3.3660774 9.1975426 3.5327753 9 C 9.1246940 3.8669219 9.1995268 3.3643253 4.2663110 10 C 4.7600709 8.1403118 5.3034055 7.6489929 1.2263211 * 11 C 8.1378139 4.7623909 7.6499818 5.3014405 4.4575503 12 C 2.1441597 * 10.7150649 3.3825350 10.2791956 3.2452893 13 C 10.7107335 2.1476682 * 10.2786844 3.3794821 6.4255219 14 C 3.4235176 10.2745144 2.1421669 * 10.5063736 4.8252509 15 C 10.2735465 3.4243301 10.5090039 2.1399398 * 5.1441729 16 C 1.0820881 * 11.7133932 2.1403765 * 11.4663345 4.6021477 17 C 11.7118085 1.0831688 * 11.4678578 2.1395851 * 7.0461378 18 C 2.1639416 * 11.4972457 1.0845148 * 11.5487472 5.2244350 19 C 11.4953640 2.1633212 * 11.5499485 1.0839128 * 6.4828219 20 H 5.9899657 7.4983933 5.0109372 8.0436083 4.4114997 21 H 7.4977665 5.9911824 8.0469187 5.0087605 2.2604670 * 22 CL 2.8440092 * 11.3569558 4.8543799 10.5451924 3.2844707 23 CL 11.3542079 2.8432081 * 10.5459484 4.8498420 7.6615433 24 H 4.3178392 10.3184381 2.4813211 * 10.8000457 5.6982984 25 H 10.3182916 4.3185942 10.8036039 2.4796731 * 5.0111332 26 H 0.0000000 12.7437942 2.4714078 * 12.4086661 5.3660664 27 H 12.7437942 0.0000000 12.4119699 2.4702521 * 8.1288961 28 H 2.4714078 * 12.4119699 0.0000000 12.5633466 6.3054619 29 H 12.4086661 2.4702521 * 12.5633466 0.0000000 7.2685008 30 O 5.3660664 8.1288961 6.3054619 7.2685008 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 13275.5 ( 221.3 MIN) TOTAL WALL CLOCK TIME= 13275.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.15 TOTAL CPU TIME= 13276.7 ( 221.3 MIN) TOTAL WALL CLOCK TIME= 13276.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5306813862 -1794.5306813862 0.044033655 0.006684023 1565628300 57209594 2 1 0 -1794.5326098223 -0.0019284361 0.015424305 0.006916108 1565624818 57210200 3 2 0 -1794.5321672867 0.0004425356 0.011409421 0.010790869 1565644668 57205776 4 3 0 -1794.5330541508 -0.0008868641 0.001090026 0.001012707 1565629950 57208837 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -1794.5326643249 0.0003898260 0.018071888 0.003496445 1565630586 57208706 6 5 0 -1794.5327533997 -0.0000890748 0.001951560 0.000972744 1565622280 57209489 7 6 0 -1794.5327101589 0.0000432407 0.001301501 0.002369887 1565622332 57209664 8 7 0 -1794.5327668086 -0.0000566497 0.000278106 0.000374344 1565622650 57209539 9 8 0 -1794.5327679576 -0.0000011489 0.000107465 0.000104709 1565622706 57209519 10 9 0 -1794.5327680928 -0.0000001353 0.000027772 0.000040224 1565622533 57209538 11 10 0 -1794.5327681191 -0.0000000262 0.000006657 0.000004839 1565622607 57209531 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 792.4 SECONDS ( 72.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.4, LAST ITERATION= 79.4 TIME TO SOLVE SCF EQUATIONS= 11.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5327681191 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7719857257 TOTAL ELECTRON NUMBER = 167.9989303406 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 808.25 TOTAL CPU TIME= 14084.9 ( 234.7 MIN) TOTAL WALL CLOCK TIME= 14084.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.94 TOTAL CPU TIME= 14085.9 ( 234.8 MIN) TOTAL WALL CLOCK TIME= 14085.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.17 TOTAL CPU TIME= 14232.0 ( 237.2 MIN) TOTAL WALL CLOCK TIME= 14232.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 86.46 TOTAL CPU TIME= 14318.5 ( 238.6 MIN) TOTAL WALL CLOCK TIME= 14318.5 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 11 ENERGY= -1794.5327681 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0013008 0.0092645 -0.0001825 2 N 7.0 0.0011265 -0.0019666 0.0004871 3 N 7.0 -0.0006154 0.0023819 -0.0012765 4 C 6.0 -0.0032800 -0.0009130 0.0007907 5 C 6.0 0.0025679 0.0008490 -0.0011332 6 C 6.0 0.0009912 -0.0004372 0.0036421 7 C 6.0 -0.0000959 0.0008259 -0.0074762 8 C 6.0 -0.0006742 0.0002565 -0.0026054 9 C 6.0 -0.0000374 -0.0002445 0.0084042 10 C 6.0 0.0011318 0.0066949 -0.0018595 11 C 6.0 -0.0017021 -0.0123004 0.0020568 12 C 6.0 -0.0004121 0.0005915 -0.0034975 13 C 6.0 0.0016729 -0.0018991 0.0059484 14 C 6.0 0.0001245 -0.0003908 0.0012218 15 C 6.0 -0.0004516 0.0000846 -0.0057336 16 C 6.0 0.0002920 0.0001492 0.0026744 17 C 6.0 -0.0002895 0.0002797 -0.0062731 18 C 6.0 -0.0006898 -0.0003197 -0.0014135 19 C 6.0 0.0003309 0.0012848 0.0062261 20 H 1.0 0.0004232 -0.0004700 0.0000359 21 H 1.0 -0.0004951 0.0002959 -0.0002906 22 CL 17.0 -0.0001002 0.0001944 0.0004629 23 CL 17.0 -0.0000278 -0.0006311 -0.0004256 24 H 1.0 0.0001425 0.0002361 0.0000282 25 H 1.0 0.0000550 -0.0005294 0.0004282 26 H 1.0 0.0001621 -0.0002368 -0.0001626 27 H 1.0 -0.0010449 -0.0000087 0.0004262 28 H 1.0 0.0003032 -0.0001406 -0.0000237 29 H 1.0 0.0001470 0.0004223 -0.0008813 30 O 8.0 -0.0008557 -0.0033235 0.0004021 MAXIMUM GRADIENT = 0.0123004 RMS GRADIENT = 0.0027370 NSERCH: 11 E= -1794.5327681191 GRAD. MAX= 0.0123004 R.M.S.= 0.0027370 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0042811463 PREDICTED ENERGY CHANGE WAS -0.0042435167 RATIO= 1.009 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 989.104811 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05512754 TRIM/QA STEP HAS LENGTH = 0.176777 RADIUS OF STEP TAKEN= 0.17678 CURRENT TRUST RADIUS= 0.17678 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6926789383 2.0080327162 0.0162311082 N 7.0 1.1535634254 1.4633702981 -0.0127300516 N 7.0 -1.1538646482 -1.4639030239 0.0163096360 C 6.0 0.6556305556 0.1782851854 -0.0026537278 C 6.0 -0.6500530645 -0.1794097447 0.0055741241 C 6.0 2.9937885061 0.0983835089 -0.0217136551 C 6.0 -2.9980936147 -0.0978093124 0.0290469848 C 6.0 2.5381556746 1.4408404537 0.0026715711 C 6.0 -2.5381957029 -1.4381117550 -0.0099718028 C 6.0 1.8049643733 -0.7697344800 -0.0146942192 C 6.0 -1.8046950120 0.7614191148 0.0085539599 C 6.0 4.3644820186 -0.1532780934 0.0126128975 C 6.0 -4.3673810419 0.1550324835 -0.0162307395 C 6.0 3.4280015981 2.5138245930 -0.0089954787 C 6.0 -3.4282581147 -2.5099557781 0.0245555541 C 6.0 5.2650480131 0.9076697219 -0.0088570706 C 6.0 -5.2625769816 -0.9091219756 0.0076684461 C 6.0 4.7885281802 2.2226898668 0.0071405327 C 6.0 -4.7900394806 -2.2230003516 -0.0160855940 H 1.0 0.5516715882 2.2784641537 0.0021146768 H 1.0 -0.5448345286 -2.2735079401 0.0005220745 CL 17.0 4.9671966316 -1.7937434102 -0.0036523075 CL 17.0 -4.9688435595 1.7965560881 -0.0024531829 H 1.0 3.0726272281 3.5369688312 -0.0054872458 H 1.0 -3.0788355294 -3.5364981298 0.0153177845 H 1.0 6.3270316021 0.7048952337 0.0146111358 H 1.0 -6.3266826113 -0.7068635353 -0.0220244560 H 1.0 5.5060210960 3.0391066005 0.0064463290 H 1.0 -5.5082336657 -3.0426026784 -0.0059752968 O 8.0 1.6977260037 -2.0079986411 -0.0176919867 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8980323 * 3.5134966 2.9770607 * 2.4232389 * 2 N 2.8980323 * 0.0000000 3.7274652 1.3782171 * 2.4396913 * 3 N 3.5134966 3.7274652 0.0000000 2.4436478 * 1.3798059 * 4 C 2.9770607 * 1.3782171 * 2.4436478 * 0.0000000 1.3538180 * 5 C 2.4232389 * 2.4396913 * 1.3798059 * 1.3538180 * 0.0000000 6 C 5.0607487 2.2912219 * 4.4322919 2.3396004 * 3.6545171 7 C 2.4776687 * 4.4356830 2.2951154 * 3.6642780 2.3495753 * 8 C 4.2687062 1.3848612 * 4.6977372 2.2667102 * 3.5762961 9 C 3.5484499 4.6954969 1.3848207 * 3.5795696 2.2692851 * 10 C 4.4665933 2.3261737 * 3.0393256 1.4899176 * 2.5250752 * 11 C 1.2516597 * 3.0404739 2.3185554 * 2.5285120 * 1.4894180 * 12 C 6.4312111 3.5950233 5.6718517 3.7236738 5.0146081 13 C 3.2540275 5.6738512 3.5984300 5.0230838 3.7324060 14 C 5.1456614 2.5053018 * 6.0676565 3.6250277 4.8871519 15 C 4.8398889 6.0648000 2.5034296 * 4.8893278 3.6263244 16 C 7.0442453 4.1488702 6.8430571 4.6667729 6.0141808 17 C 4.6102101 6.8407597 4.1460070 6.0172869 4.6698888 18 C 6.4847672 3.7134795 6.9930740 4.6109141 5.9454395 19 C 5.2436941 6.9939799 3.7147067 5.9516111 4.6169491 20 H 2.2606286 * 1.0133470 * 4.1127080 2.1027558 * 2.7359273 * 21 H 4.4327626 4.1047521 1.0132261 * 2.7299114 * 2.0967460 * 22 CL 7.6686270 5.0152438 6.1299743 4.7411496 5.8446259 23 CL 3.2830361 6.1314750 5.0184669 5.8526498 4.7493638 24 H 5.0046239 2.8253618 * 6.5477040 4.1379508 5.2602225 25 H 5.7151774 6.5507764 2.8286329 * 5.2674638 4.1435639 26 H 8.1248955 5.2288436 7.7889343 5.6958236 7.0329075 27 H 5.3708580 7.7887150 5.2280612 7.0382214 5.7011483 28 H 7.2721724 4.6289524 8.0393576 5.6312228 6.9466609 29 H 6.3299186 8.0425978 4.6317727 6.9546640 5.6391423 30 O 5.2559019 3.5137643 2.9032336 * 2.4219880 * 2.9759612 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0607487 2.4776687 * 4.2687062 3.5484499 4.4665933 2 N 2.2912219 * 4.4356830 1.3848612 * 4.6954969 2.3261737 * 3 N 4.4322919 2.2951154 * 4.6977372 1.3848207 * 3.0393256 4 C 2.3396004 * 3.6642780 2.2667102 * 3.5795696 1.4899176 * 5 C 3.6545171 2.3495753 * 3.5762961 2.2692851 * 2.5250752 * 6 C 0.0000000 5.9953081 1.4178810 * 5.7414114 1.4720669 * 7 C 5.9953081 0.0000000 5.7461461 1.4175469 * 4.8500271 8 C 1.4178810 * 5.7461461 0.0000000 5.8359120 2.3290583 * 9 C 5.7414114 1.4175469 * 5.8359120 0.0000000 4.3942906 10 C 1.4720669 * 4.8500271 2.3290583 * 4.3942906 0.0000000 11 C 4.8441693 1.4706780 * 4.3956797 2.3186855 * 3.9210474 12 C 1.3940275 * 7.3628029 2.4242072 * 7.0212725 2.6328492 * 13 C 7.3613896 1.3931716 * 7.0242506 2.4257095 * 6.2412374 14 C 2.4541920 * 6.9366259 1.3940075 * 7.1563477 3.6627916 15 C 6.9316850 2.4502066 * 7.1559320 1.3936473 * 5.5151182 16 C 2.4111676 * 8.3241777 2.7785510 * 8.1482087 3.8452435 17 C 8.3176620 2.4055291 * 8.1470104 2.7753188 * 7.0689511 18 C 2.7811150 * 8.1250646 2.3823276 * 8.1903995 4.2257228 19 C 8.1226124 2.7802057 * 8.1930779 2.3847197 * 6.7532259 20 H 3.2737218 4.2717952 2.1558601 * 4.8332559 3.2958368 21 H 4.2600724 3.2791704 4.8271334 2.1613620 * 2.7898246 * 22 CL 2.7340099 * 8.1439002 4.0450974 7.5138158 3.3239177 23 CL 8.1417240 2.7337644 * 7.5154240 4.0461317 7.2436504 24 H 3.4395273 7.0757654 2.1632107 * 7.4988520 4.4894039 25 H 7.0774641 3.4396640 7.5049750 2.1670617 * 5.6131438 26 H 3.3881685 9.3596209 3.8597071 9.1205997 4.7565201 27 H 9.3551913 3.3842370 9.1213267 3.8584326 8.1318933 28 H 3.8678105 9.0642550 3.3708595 9.2062575 5.3108886 29 H 9.0636870 3.8696043 9.2111736 3.3757270 7.6582551 30 O 2.4731842 * 5.0696873 3.5498208 4.2740921 1.2429027 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2516597 * 6.4312111 3.2540275 5.1456614 4.8398889 2 N 3.0404739 3.5950233 5.6738512 2.5053018 * 6.0648000 3 N 2.3185554 * 5.6718517 3.5984300 6.0676565 2.5034296 * 4 C 2.5285120 * 3.7236738 5.0230838 3.6250277 4.8893278 5 C 1.4894180 * 5.0146081 3.7324060 4.8871519 3.6263244 6 C 4.8441693 1.3940275 * 7.3613896 2.4541920 * 6.9316850 7 C 1.4706780 * 7.3628029 1.3931716 * 6.9366259 2.4502066 * 8 C 4.3956797 2.4242072 * 7.0242506 1.3940075 * 7.1559320 9 C 2.3186855 * 7.0212725 2.4257095 * 7.1563477 1.3936473 * 10 C 3.9210474 2.6328492 * 6.2412374 3.6627916 5.5151182 11 C 0.0000000 6.2366203 2.6335677 * 5.5183645 3.6521373 12 C 6.2366203 0.0000000 8.7373520 2.8268179 * 8.1413065 13 C 2.6335677 * 8.7373520 0.0000000 8.1444425 2.8259119 * 14 C 5.5183645 2.8268179 * 8.1444425 0.0000000 8.4998701 15 C 3.6521373 8.1413065 2.8259119 * 8.4998701 0.0000000 16 C 7.0712770 1.3917939 * 9.6617911 2.4401789 * 9.3410306 17 C 3.8402677 9.6566863 1.3908169 * 9.3403960 2.4346827 * 18 C 6.7532145 2.4135179 * 9.3865024 1.3914210 * 9.4822895 19 C 4.2213325 9.3856187 2.4153013 * 9.4854499 1.3922800 * 20 H 2.8024865 * 4.5222786 5.3578333 2.8859647 * 6.2265006 21 H 3.2860455 5.3476079 4.5287914 6.2210988 2.8932018 * 22 CL 7.2379224 1.7477574 * 9.5358390 4.5743078 8.4259965 23 CL 3.3291839 9.5348333 1.7482982 * 8.4274270 4.5738580 24 H 5.6117863 3.9098771 8.1725964 1.0831101 * 8.8784971 25 H 4.4828085 8.1761336 3.9100822 8.8851520 1.0844218 * 26 H 8.1319253 2.1419772 * 10.7085836 3.4171856 10.2713701 27 H 4.7544885 10.7055433 2.1405048 * 10.2726270 3.4138213 28 H 7.6573125 3.3903495 10.2860326 2.1434376 * 10.5173079 29 H 5.3091423 10.2868390 3.3950730 10.5228415 2.1473107 * 30 O 4.4651222 3.2484603 6.4392724 4.8415715 5.1506756 16 C 17 C 18 C 19 C 20 H 1 O 7.0442453 4.6102101 6.4847672 5.2436941 2.2606286 * 2 N 4.1488702 6.8407597 3.7134795 6.9939799 1.0133470 * 3 N 6.8430571 4.1460070 6.9930740 3.7147067 4.1127080 4 C 4.6667729 6.0172869 4.6109141 5.9516111 2.1027558 * 5 C 6.0141808 4.6698888 5.9454395 4.6169491 2.7359273 * 6 C 2.4111676 * 8.3176620 2.7811150 * 8.1226124 3.2737218 7 C 8.3241777 2.4055291 * 8.1250646 2.7802057 * 4.2717952 8 C 2.7785510 * 8.1470104 2.3823276 * 8.1930779 2.1558601 * 9 C 8.1482087 2.7753188 * 8.1903995 2.3847197 * 4.8332559 10 C 3.8452435 7.0689511 4.2257228 6.7532259 3.2958368 11 C 7.0712770 3.8402677 6.7532145 4.2213325 2.8024865 * 12 C 1.3917939 * 9.6566863 2.4135179 * 9.3856187 4.5222786 13 C 9.6617911 1.3908169 * 9.3865024 2.4153013 * 5.3578333 14 C 2.4401789 * 9.3403960 1.3914210 * 9.4854499 2.8859647 * 15 C 9.3410306 2.4346827 * 9.4822895 1.3922800 * 6.2265006 16 C 0.0000000 10.6832529 1.3987870 * 10.5311885 4.9086775 17 C 10.6832529 0.0000000 10.5277234 1.3964714 * 6.6307030 18 C 1.3987870 * 10.5277234 0.0000000 10.5600028 4.2372267 19 C 10.5311885 1.3964714 * 10.5600028 0.0000000 6.9855129 20 H 4.9086775 6.6307030 4.2372267 6.9855129 0.0000000 21 H 6.6237991 4.9110787 6.9757148 4.2455379 4.6821766 22 CL 2.7177887 * 10.2679575 4.0204198 9.7666818 6.0066437 23 CL 10.2724241 2.7215943 * 9.7666773 4.0235545 5.5415110 24 H 3.4234389 9.4468792 2.1614358 * 9.7467372 2.8176425 * 25 H 9.4536556 3.4164149 9.7500628 2.1574247 * 6.8552566 26 H 1.0814238 * 11.7014583 2.1611916 * 11.4962074 5.9859050 27 H 11.7036366 1.0835640 * 11.4948269 2.1586983 * 7.4983012 28 H 2.1450700 * 11.4695778 1.0868914 * 11.5628345 5.0124021 29 H 11.4746790 2.1476204 * 11.5648944 1.0897950 * 8.0645068 30 O 4.6072754 7.0465588 5.2395038 6.4913272 4.4370707 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4327626 7.6686270 3.2830361 5.0046239 5.7151774 2 N 4.1047521 5.0152438 6.1314750 2.8253618 * 6.5507764 3 N 1.0132261 * 6.1299743 5.0184669 6.5477040 2.8286329 * 4 C 2.7299114 * 4.7411496 5.8526498 4.1379508 5.2674638 5 C 2.0967460 * 5.8446259 4.7493638 5.2602225 4.1435639 6 C 4.2600724 2.7340099 * 8.1417240 3.4395273 7.0774641 7 C 3.2791704 8.1439002 2.7337644 * 7.0757654 3.4396640 8 C 4.8271334 4.0450974 7.5154240 2.1632107 * 7.5049750 9 C 2.1613620 * 7.5138158 4.0461317 7.4988520 2.1670617 * 10 C 2.7898246 * 3.3239177 7.2436504 4.4894039 5.6131438 11 C 3.2860455 7.2379224 3.3291839 5.6117863 4.4828085 12 C 5.3476079 1.7477574 * 9.5348333 3.9098771 8.1761336 13 C 4.5287914 9.5358390 1.7482982 * 8.1725964 3.9100822 14 C 6.2210988 4.5743078 8.4274270 1.0831101 * 8.8851520 15 C 2.8932018 * 8.4259965 4.5738580 8.8784971 1.0844218 * 16 C 6.6237991 2.7177887 * 10.2724241 3.4234389 9.4536556 17 C 4.9110787 10.2679575 2.7215943 * 9.4468792 3.4164149 18 C 6.9757148 4.0204198 9.7666773 2.1614358 * 9.7500628 19 C 4.2455379 9.7666818 4.0235545 9.7467372 2.1574247 * 20 H 4.6821766 6.0066437 5.5415110 2.8176425 * 6.8552566 21 H 0.0000000 5.5328726 6.0114296 6.8445384 2.8313467 * 22 CL 5.5328726 0.0000000 10.5648070 5.6573748 8.2326294 23 CL 6.0114296 10.5648070 0.0000000 8.2276545 5.6580839 24 H 6.8445384 5.6573748 8.2276545 0.0000000 9.3741593 25 H 2.8313467 * 8.2326294 5.6580839 9.3741593 0.0000000 26 H 7.4895680 2.8447636 * 11.3485158 4.3141850 10.3179336 27 H 5.9903798 11.3460722 2.8480203 * 10.3129730 4.3077531 28 H 8.0521278 4.8628051 10.5483079 2.4838307 * 10.8138069 29 H 5.0226368 10.5496111 4.8691284 10.8130447 2.4791856 * 30 O 2.2582969 * 3.2765135 7.6758074 5.7128948 5.0152707 26 H 27 H 28 H 29 H 30 O 1 O 8.1248955 5.3708580 7.2721724 6.3299186 5.2559019 2 N 5.2288436 7.7887150 4.6289524 8.0425978 3.5137643 3 N 7.7889343 5.2280612 8.0393576 4.6317727 2.9032336 * 4 C 5.6958236 7.0382214 5.6312228 6.9546640 2.4219880 * 5 C 7.0329075 5.7011483 6.9466609 5.6391423 2.9759612 * 6 C 3.3881685 9.3551913 3.8678105 9.0636870 2.4731842 * 7 C 9.3596209 3.3842370 9.0642550 3.8696043 5.0696873 8 C 3.8597071 9.1213267 3.3708595 9.2111736 3.5498208 9 C 9.1205997 3.8584326 9.2062575 3.3757270 4.2740921 10 C 4.7565201 8.1318933 5.3108886 7.6582551 1.2429027 * 11 C 8.1319253 4.7544885 7.6573125 5.3091423 4.4651222 12 C 2.1419772 * 10.7055433 3.3903495 10.2868390 3.2484603 13 C 10.7085836 2.1405048 * 10.2860326 3.3950730 6.4392724 14 C 3.4171856 10.2726270 2.1434376 * 10.5228415 4.8415715 15 C 10.2713701 3.4138213 10.5173079 2.1473107 * 5.1506756 16 C 1.0814238 * 11.7036366 2.1450700 * 11.4746790 4.6072754 17 C 11.7014583 1.0835640 * 11.4695778 2.1476204 * 7.0465588 18 C 2.1611916 * 11.4948269 1.0868914 * 11.5648944 5.2395038 19 C 11.4962074 2.1586983 * 11.5628345 1.0897950 * 6.4913272 20 H 5.9859050 7.4983012 5.0124021 8.0645068 4.4370707 21 H 7.4895680 5.9903798 8.0521278 5.0226368 2.2582969 * 22 CL 2.8447636 * 11.3460722 4.8628051 10.5496111 3.2765135 23 CL 11.3485158 2.8480203 * 10.5483079 4.8691284 7.6758074 24 H 4.3141850 10.3129730 2.4838307 * 10.8130447 5.7128948 25 H 10.3179336 4.3077531 10.8138069 2.4791856 * 5.0152707 26 H 0.0000000 12.7322774 2.4744025 * 12.4144137 5.3657532 27 H 12.7322774 0.0000000 12.4115261 2.4750341 * 8.1292131 28 H 2.4744025 * 12.4115261 0.0000000 12.5817785 6.3227340 29 H 12.4144137 2.4750341 * 12.5817785 0.0000000 7.2798625 30 O 5.3657532 8.1292131 6.3227340 7.2798625 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 14318.6 ( 238.6 MIN) TOTAL WALL CLOCK TIME= 14318.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 14319.7 ( 238.7 MIN) TOTAL WALL CLOCK TIME= 14319.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5230654144 -1794.5230654144 0.157027336 0.012136292 1573209440 57233095 2 1 0 -1794.5294988965 -0.0064334821 0.012717335 0.003428053 1573210210 57233097 3 2 0 -1794.5289580165 0.0005408800 0.009766699 0.008680654 1573197470 57236013 4 3 0 -1794.5296950720 -0.0007370555 0.001461360 0.001314122 1573211688 57233131 5 4 0 -1794.5297163883 -0.0000213163 0.000402766 0.000353876 1573211010 57233319 6 5 0 -1794.5297178678 -0.0000014796 0.000182127 0.000294997 1573210595 57233407 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5304926267 -0.0007747589 0.017543396 0.003352317 1573210766 57233408 8 7 0 -1794.5305863678 -0.0000937411 0.001514345 0.000310368 1573200866 57234407 9 8 0 -1794.5305816471 0.0000047207 0.000894732 0.000538843 1573202604 57234187 10 9 0 -1794.5305892249 -0.0000075778 0.000215903 0.000228536 1573201387 57234374 11 10 0 -1794.5305897853 -0.0000005604 0.000082156 0.000094206 1573201441 57234358 12 11 0 -1794.5305898666 -0.0000000813 0.000026471 0.000033990 1573201547 57234352 13 12 0 -1794.5305898807 -0.0000000141 0.000015519 0.000009721 1573201590 57234354 14 13 0 -1794.5305898822 -0.0000000015 0.000003721 0.000003106 1573201595 57234348 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 989.5 SECONDS ( 70.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.4, LAST ITERATION= 83.2 TIME TO SOLVE SCF EQUATIONS= 14.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5305898822 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7418217383 TOTAL ELECTRON NUMBER = 167.9989194431 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1008.16 TOTAL CPU TIME= 15327.9 ( 255.5 MIN) TOTAL WALL CLOCK TIME= 15327.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.98 TOTAL CPU TIME= 15328.8 ( 255.5 MIN) TOTAL WALL CLOCK TIME= 15328.8 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 148.43 TOTAL CPU TIME= 15477.3 ( 258.0 MIN) TOTAL WALL CLOCK TIME= 15477.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 85.89 TOTAL CPU TIME= 15563.2 ( 259.4 MIN) TOTAL WALL CLOCK TIME= 15563.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 12 ENERGY= -1794.5305899 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0023689 0.0346377 0.0010945 2 N 7.0 0.0012586 -0.0023481 -0.0015966 3 N 7.0 -0.0038032 0.0009404 0.0024206 4 C 6.0 -0.0067120 0.0002580 0.0008418 5 C 6.0 0.0115428 0.0007388 0.0001985 6 C 6.0 0.0027199 0.0005302 -0.0058015 7 C 6.0 -0.0071771 -0.0004873 0.0101188 8 C 6.0 -0.0012100 0.0001189 0.0057214 9 C 6.0 0.0020700 0.0022393 -0.0110143 10 C 6.0 0.0001506 0.0241940 -0.0000704 11 C 6.0 -0.0025874 -0.0375391 -0.0033225 12 C 6.0 -0.0014845 0.0000270 0.0066179 13 C 6.0 0.0007244 -0.0001926 -0.0079674 14 C 6.0 0.0027711 -0.0003123 -0.0032957 15 C 6.0 -0.0018292 0.0031739 0.0080824 16 C 6.0 -0.0008891 0.0016346 -0.0058316 17 C 6.0 0.0057760 -0.0035210 0.0079297 18 C 6.0 -0.0009081 -0.0006198 0.0035260 19 C 6.0 -0.0002409 0.0022286 -0.0076174 20 H 1.0 -0.0001128 0.0020624 -0.0001226 21 H 1.0 0.0013801 -0.0008097 0.0002621 22 CL 17.0 -0.0000959 -0.0007643 -0.0007747 23 CL 17.0 0.0001249 0.0015064 0.0007065 24 H 1.0 -0.0000123 -0.0002130 0.0000306 25 H 1.0 -0.0005361 -0.0007941 -0.0005897 26 H 1.0 -0.0004540 -0.0001260 0.0008272 27 H 1.0 -0.0007514 0.0002845 -0.0008892 28 H 1.0 0.0011910 0.0013602 -0.0001766 29 H 1.0 -0.0024577 -0.0029534 0.0008155 30 O 8.0 -0.0008167 -0.0252543 -0.0001233 MAXIMUM GRADIENT = 0.0375391 RMS GRADIENT = 0.0073724 NSERCH: 12 E= -1794.5305898822 GRAD. MAX= 0.0375391 R.M.S.= 0.0073724 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0021782369 PREDICTED ENERGY CHANGE WAS -0.0021019767 RATIO= -1.036 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 343.663385 TRIM/QA LAMBDA FOR NON-TS MODES = -0.26833365 TRIM/QA STEP HAS LENGTH = 0.088388 RADIUS OF STEP TAKEN= 0.08839 CURRENT TRUST RADIUS= 0.08839 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6949598121 1.9846524574 0.0160857192 N 7.0 1.1519619196 1.4644456591 -0.0113737562 N 7.0 -1.1518545771 -1.4642588553 0.0148205560 C 6.0 0.6600116273 0.1762079146 -0.0043513400 C 6.0 -0.6575302608 -0.1767782614 0.0073233494 C 6.0 2.9922918300 0.0969574113 -0.0190155755 C 6.0 -2.9938120715 -0.0968477640 0.0263257663 C 6.0 2.5388051565 1.4391555371 -0.0012522516 C 6.0 -2.5381050716 -1.4387061453 -0.0064434851 C 6.0 1.8052405145 -0.7836607013 -0.0132692733 C 6.0 -1.8036847090 0.7880578727 0.0084683798 C 6.0 4.3662313845 -0.1541908805 0.0089013856 C 6.0 -4.3685443665 0.1561296731 -0.0133474605 C 6.0 3.4252406570 2.5135405121 -0.0067672131 C 6.0 -3.4250009983 -2.5128697456 0.0212005822 C 6.0 5.2667875215 0.9057759407 -0.0054483407 C 6.0 -5.2673710022 -0.9063223310 0.0047615093 C 6.0 4.7878217644 2.2213138413 0.0048155216 C 6.0 -4.7874086451 -2.2224093262 -0.0132004094 H 1.0 0.5486606042 2.2745968326 0.0023243794 H 1.0 -0.5468001969 -2.2736406896 0.0004195802 CL 17.0 4.9702658138 -1.7930401052 -0.0032794738 CL 17.0 -4.9704200696 1.7943903165 -0.0028497056 H 1.0 3.0713534774 3.5366658618 -0.0055957186 H 1.0 -3.0742922662 -3.5361162111 0.0158044756 H 1.0 6.3295628284 0.7067334379 0.0142797706 H 1.0 -6.3283136592 -0.7066719102 -0.0217890963 H 1.0 5.5021043576 3.0364581542 0.0067112514 H 1.0 -5.5033267664 -3.0371897051 -0.0061152890 O 8.0 1.6962550167 -1.9923787911 -0.0179838379 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8941894 * 3.4914115 2.9693063 * 2.3975236 * 2 N 2.8941894 * 0.0000000 3.7263342 1.3789927 * 2.4429956 * 3 N 3.4914115 3.7263342 0.0000000 2.4442500 * 1.3791371 * 4 C 2.9693063 * 1.3789927 * 2.4442500 * 0.0000000 1.3640572 * 5 C 2.3975236 * 2.4429956 * 1.3791371 * 1.3640572 * 0.0000000 6 C 5.0532121 2.2927923 * 4.4285992 2.3336723 * 3.6601675 7 C 2.4535210 * 4.4301806 2.2940691 * 3.6641408 2.3377260 * 8 C 4.2687976 1.3871107 * 4.6958538 2.2638267 * 3.5816024 9 C 3.5257319 4.6952006 1.3866490 * 3.5827227 2.2647766 * 10 C 4.4627146 2.3411020 * 3.0345369 1.4943147 * 2.5365272 * 11 C 1.2015481 * 3.0321183 2.3447502 * 2.5385674 * 1.4981923 * 12 C 6.4274988 3.5988781 5.6714712 3.7209413 5.0238127 13 C 3.2391999 5.6734191 3.6018808 5.0286041 3.7259738 14 C 5.1474943 2.5036808 * 6.0640873 3.6207211 4.8894818 15 C 4.8187939 6.0637190 2.5033618 * 4.8907177 3.6216585 16 C 7.0448821 4.1525819 6.8422542 4.6641886 6.0224271 17 C 4.5956485 6.8431452 4.1531759 6.0254311 4.6672125 18 C 6.4871097 3.7138374 6.9902290 4.6066646 5.9500177 19 C 5.2214429 6.9906384 3.7138700 5.9521282 4.6087876 20 H 2.2623195 * 1.0102005 * 4.1074262 2.1013519 * 2.7320617 * 21 H 4.4103941 4.1059982 1.0106419 * 2.7309661 * 2.0997954 * 22 CL 7.6613686 5.0190361 6.1309692 4.7388005 5.8552970 23 CL 3.2810361 6.1312721 5.0200148 5.8583511 4.7420067 24 H 5.0126797 2.8245697 * 6.5456208 4.1360910 5.2625477 25 H 5.6904696 6.5473340 2.8263688 * 5.2656227 4.1383526 26 H 8.1256411 5.2328135 7.7900458 5.6943494 7.0427346 27 H 5.3584167 7.7889911 5.2317308 7.0438960 5.6955614 28 H 7.2735216 4.6255043 8.0331618 5.6237902 6.9473727 29 H 6.3026225 8.0347754 4.6270790 6.9507314 5.6270666 30 O 5.2266888 3.4994191 2.8968457 * 2.4034880 * 2.9727682 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0532121 2.4535210 * 4.2687976 3.5257319 4.4627146 2 N 2.2927923 * 4.4301806 1.3871107 * 4.6952006 2.3411020 * 3 N 4.4285992 2.2940691 * 4.6958538 1.3866490 * 3.0345369 4 C 2.3336723 * 3.6641408 2.2638267 * 3.5827227 1.4943147 * 5 C 3.6601675 2.3377260 * 3.5816024 2.2647766 * 2.5365272 * 6 C 0.0000000 5.9894120 1.4168491 * 5.7396612 1.4780433 * 7 C 5.9894120 0.0000000 5.7419439 1.4175072 * 4.8481115 8 C 1.4168491 * 5.7419439 0.0000000 5.8358489 2.3407634 * 9 C 5.7396612 1.4175072 * 5.8358489 0.0000000 4.3924688 10 C 1.4780433 * 4.8481115 2.3407634 * 4.3924688 0.0000000 11 C 4.8455924 1.4831655 * 4.3910410 2.3447971 * 3.9363832 12 C 1.3969842 * 7.3602875 2.4245293 * 7.0228254 2.6373089 * 13 C 7.3610762 1.3983778 * 7.0255092 2.4277679 * 6.2449040 14 C 2.4550903 * 6.9296075 1.3928752 * 7.1541419 3.6736873 15 C 6.9278036 2.4542030 * 7.1544386 1.3932609 * 5.5087910 16 C 2.4140634 * 8.3212841 2.7796401 * 8.1494138 3.8518262 17 C 8.3204066 2.4134590 * 8.1509318 2.7807284 * 7.0736981 18 C 2.7816157 * 8.1196158 2.3811519 * 8.1893270 4.2339095 19 C 8.1180808 2.7814678 * 8.1902753 2.3819326 * 6.7478160 20 H 3.2732098 4.2630316 2.1583907 * 4.8287491 3.3063840 21 H 4.2597283 3.2752047 4.8276101 2.1592725 * 2.7842994 * 22 CL 2.7358215 * 8.1427564 4.0446376 7.5167277 3.3220975 23 CL 8.1416411 2.7358019 * 7.5176231 4.0458722 7.2495539 24 H 3.4406431 7.0703376 2.1640647 * 7.4980232 4.5020354 25 H 7.0713421 3.4402260 7.5006988 2.1649759 * 5.6023831 26 H 3.3926852 9.3579489 3.8608972 9.1235341 4.7635623 27 H 9.3551865 3.3901477 9.1230912 3.8602838 8.1339230 28 H 3.8652924 9.0553071 3.3663899 9.2017518 5.3160615 29 H 9.0553067 3.8657893 9.2039978 3.3686332 7.6481109 30 O 2.4586659 * 5.0588270 3.5334966 4.2704206 1.2136307 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2015481 * 6.4274988 3.2391999 5.1474943 4.8187939 2 N 3.0321183 3.5988781 5.6734191 2.5036808 * 6.0637190 3 N 2.3447502 * 5.6714712 3.6018808 6.0640873 2.5033618 * 4 C 2.5385674 * 3.7209413 5.0286041 3.6207211 4.8907177 5 C 1.4981923 * 5.0238127 3.7259738 4.8894818 3.6216585 6 C 4.8455924 1.3969842 * 7.3610762 2.4550903 * 6.9278036 7 C 1.4831655 * 7.3602875 1.3983778 * 6.9296075 2.4542030 * 8 C 4.3910410 2.4245293 * 7.0255092 1.3928752 * 7.1544386 9 C 2.3447971 * 7.0228254 2.4277679 * 7.1541419 1.3932609 * 10 C 3.9363832 2.6373089 * 6.2449040 3.6736873 5.5087910 11 C 0.0000000 6.2414500 2.6416499 * 5.5062858 3.6776286 12 C 6.2414500 0.0000000 8.7403147 2.8288690 * 8.1404434 13 C 2.6416499 * 8.7403147 0.0000000 8.1425128 2.8310820 * 14 C 5.5062858 2.8288690 * 8.1425128 0.0000000 8.4965518 15 C 3.6776286 8.1404434 2.8310820 * 8.4965518 0.0000000 16 C 7.0714658 1.3909482 * 9.6644530 2.4446275 * 9.3399698 17 C 3.8559124 9.6629195 1.3917692 * 9.3411505 2.4445024 * 18 C 6.7455314 2.4126288 * 9.3863921 1.3936132 * 9.4796213 19 C 4.2386308 9.3844095 2.4151387 * 9.4803413 1.3934509 * 20 H 2.7826901 * 4.5246988 5.3541623 2.8865013 * 6.2217505 21 H 3.3096558 5.3507026 4.5287639 6.2204714 2.8882005 * 22 CL 7.2490420 1.7466633 * 9.5400597 4.5753417 8.4261058 23 CL 3.3228069 9.5378282 1.7453545 * 8.4264056 4.5761761 24 H 5.5965204 3.9114374 8.1719132 1.0826001 * 8.8769488 25 H 4.5069922 8.1730569 3.9126229 8.8793459 1.0816927 * 26 H 8.1336562 2.1438027 * 10.7123025 3.4205383 10.2721667 27 H 4.7652282 10.7088501 2.1413065 * 10.2714077 3.4195648 28 H 7.6439428 3.3868058 10.2823344 2.1417253 * 10.5113491 29 H 5.3216617 10.2820273 3.3889633 10.5133212 2.1436174 * 30 O 4.4700230 3.2416711 6.4341201 4.8262642 5.1477868 16 C 17 C 18 C 19 C 20 H 1 O 7.0448821 4.5956485 6.4871097 5.2214429 2.2623195 * 2 N 4.1525819 6.8431452 3.7138374 6.9906384 1.0102005 * 3 N 6.8422542 4.1531759 6.9902290 3.7138700 4.1074262 4 C 4.6641886 6.0254311 4.6066646 5.9521282 2.1013519 * 5 C 6.0224271 4.6672125 5.9500177 4.6087876 2.7320617 * 6 C 2.4140634 * 8.3204066 2.7816157 * 8.1180808 3.2732098 7 C 8.3212841 2.4134590 * 8.1196158 2.7814678 * 4.2630316 8 C 2.7796401 * 8.1509318 2.3811519 * 8.1902753 2.1583907 * 9 C 8.1494138 2.7807284 * 8.1893270 2.3819326 * 4.8287491 10 C 3.8518262 7.0736981 4.2339095 6.7478160 3.3063840 11 C 7.0714658 3.8559124 6.7455314 4.2386308 2.7826901 * 12 C 1.3909482 * 9.6629195 2.4126288 * 9.3844095 4.5246988 13 C 9.6644530 1.3917692 * 9.3863921 2.4151387 * 5.3541623 14 C 2.4446275 * 9.3411505 1.3936132 * 9.4803413 2.8865013 * 15 C 9.3399698 2.4445024 * 9.4796213 1.3934509 * 6.2217505 16 C 0.0000000 10.6888868 1.4000548 * 10.5295994 4.9126828 17 C 10.6888868 0.0000000 10.5303851 1.4009895 * 6.6290630 18 C 1.4000548 * 10.5303851 0.0000000 10.5561374 4.2394967 19 C 10.5295994 1.4009895 * 10.5561374 0.0000000 6.9783193 20 H 4.9126828 6.6290630 4.2394967 6.9783193 0.0000000 21 H 6.6262000 4.9146075 6.9758746 4.2409398 4.6783012 22 CL 2.7150576 * 10.2759691 4.0185058 9.7671217 6.0080192 23 CL 10.2757025 2.7169996 * 9.7675793 4.0209799 5.5399347 24 H 3.4265890 9.4485225 2.1625269 * 9.7430563 2.8207907 * 25 H 9.4501042 3.4242564 9.7447914 2.1590356 * 6.8476533 26 H 1.0814335 * 11.7085829 2.1612517 * 11.4964206 5.9897553 27 H 11.7066915 1.0798910 * 11.4953154 2.1614629 * 7.4954199 28 H 2.1436717 * 11.4685274 1.0838189 * 11.5555251 5.0116920 29 H 11.4691909 2.1439191 * 11.5568039 1.0846456 * 8.0524343 30 O 4.5987129 7.0478453 5.2262329 6.4877447 4.4186498 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4103941 7.6613686 3.2810361 5.0126797 5.6904696 2 N 4.1059982 5.0190361 6.1312721 2.8245697 * 6.5473340 3 N 1.0106419 * 6.1309692 5.0200148 6.5456208 2.8263688 * 4 C 2.7309661 * 4.7388005 5.8583511 4.1360910 5.2656227 5 C 2.0997954 * 5.8552970 4.7420067 5.2625477 4.1383526 6 C 4.2597283 2.7358215 * 8.1416411 3.4406431 7.0713421 7 C 3.2752047 8.1427564 2.7358019 * 7.0703376 3.4402260 8 C 4.8276101 4.0446376 7.5176231 2.1640647 * 7.5006988 9 C 2.1592725 * 7.5167277 4.0458722 7.4980232 2.1649759 * 10 C 2.7842994 * 3.3220975 7.2495539 4.5020354 5.6023831 11 C 3.3096558 7.2490420 3.3228069 5.5965204 4.5069922 12 C 5.3507026 1.7466633 * 9.5378282 3.9114374 8.1730569 13 C 4.5287639 9.5400597 1.7453545 * 8.1719132 3.9126229 14 C 6.2204714 4.5753417 8.4264056 1.0826001 * 8.8793459 15 C 2.8882005 * 8.4261058 4.5761761 8.8769488 1.0816927 * 16 C 6.6262000 2.7150576 * 10.2757025 3.4265890 9.4501042 17 C 4.9146075 10.2759691 2.7169996 * 9.4485225 3.4242564 18 C 6.9758746 4.0185058 9.7675793 2.1625269 * 9.7447914 19 C 4.2409398 9.7671217 4.0209799 9.7430563 2.1590356 * 20 H 4.6783012 6.0080192 5.5399347 2.8207907 * 6.8476533 21 H 0.0000000 5.5379606 6.0097670 6.8447596 2.8252960 * 22 CL 5.5379606 0.0000000 10.5682020 5.6578829 8.2312571 23 CL 6.0097670 10.5682020 0.0000000 8.2283445 5.6577335 24 H 6.8447596 5.6578829 8.2283445 0.0000000 9.3698274 25 H 2.8252960 * 8.2312571 5.6577335 9.3698274 0.0000000 26 H 7.4944773 2.8454990 * 11.3522202 4.3156507 10.3166984 27 H 5.9901404 11.3507020 2.8459701 * 10.3130946 4.3122875 28 H 8.0490022 4.8587041 10.5459277 2.4817149 * 10.8052485 29 H 5.0149980 10.5472299 4.8608812 10.8046619 2.4798421 * 30 O 2.2606954 * 3.2801065 7.6670989 5.6974893 5.0142186 26 H 27 H 28 H 29 H 30 O 1 O 8.1256411 5.3584167 7.2735216 6.3026225 5.2266888 2 N 5.2328135 7.7889911 4.6255043 8.0347754 3.4994191 3 N 7.7900458 5.2317308 8.0331618 4.6270790 2.8968457 * 4 C 5.6943494 7.0438960 5.6237902 6.9507314 2.4034880 * 5 C 7.0427346 5.6955614 6.9473727 5.6270666 2.9727682 * 6 C 3.3926852 9.3551865 3.8652924 9.0553067 2.4586659 * 7 C 9.3579489 3.3901477 9.0553071 3.8657893 5.0588270 8 C 3.8608972 9.1230912 3.3663899 9.2039978 3.5334966 9 C 9.1235341 3.8602838 9.2017518 3.3686332 4.2704206 10 C 4.7635623 8.1339230 5.3160615 7.6481109 1.2136307 * 11 C 8.1336562 4.7652282 7.6439428 5.3216617 4.4700230 12 C 2.1438027 * 10.7088501 3.3868058 10.2820273 3.2416711 13 C 10.7123025 2.1413065 * 10.2823344 3.3889633 6.4341201 14 C 3.4205383 10.2714077 2.1417253 * 10.5133212 4.8262642 15 C 10.2721667 3.4195648 10.5113491 2.1436174 * 5.1477868 16 C 1.0814335 * 11.7066915 2.1436717 * 11.4691909 4.5987129 17 C 11.7085829 1.0798910 * 11.4685274 2.1439191 * 7.0478453 18 C 2.1612517 * 11.4953154 1.0838189 * 11.5568039 5.2262329 19 C 11.4964206 2.1614629 * 11.5555251 1.0846456 * 6.4877447 20 H 5.9897553 7.4954199 5.0116920 8.0524343 4.4186498 21 H 7.4944773 5.9901404 8.0490022 5.0149980 2.2606954 * 22 CL 2.8454990 * 11.3507020 4.8587041 10.5472299 3.2801065 23 CL 11.3522202 2.8459701 * 10.5459277 4.8608812 7.6670989 24 H 4.3156507 10.3130946 2.4817149 * 10.8046619 5.6974893 25 H 10.3166984 4.3122875 10.8052485 2.4798421 * 5.0142186 26 H 0.0000000 12.7365950 2.4723192 * 12.4110698 5.3622560 27 H 12.7365950 0.0000000 12.4084901 2.4722788 * 8.1269157 28 H 2.4723192 * 12.4084901 0.0000000 12.5701582 6.3066869 29 H 12.4110698 2.4722788 * 12.5701582 0.0000000 7.2750085 30 O 5.3622560 8.1269157 6.3066869 7.2750085 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 15563.3 ( 259.4 MIN) TOTAL WALL CLOCK TIME= 15563.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.05 TOTAL CPU TIME= 15564.3 ( 259.4 MIN) TOTAL WALL CLOCK TIME= 15564.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5286433449 -1794.5286433449 0.045593219 0.014920434 1569216639 57224598 2 1 0 -1794.5312831091 -0.0026397642 0.021647469 0.011680923 1569196705 57229995 3 2 0 -1794.5309730064 0.0003101027 0.014673801 0.014750853 1569224739 57224177 4 3 0 -1794.5324011210 -0.0014281146 0.002022900 0.002113878 1569205587 57228057 5 4 0 -1794.5324325515 -0.0000314305 0.000644098 0.000486613 1569206319 57227919 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5317409929 0.0006915586 0.017543412 0.003482891 1569206857 57227784 7 6 0 -1794.5318381218 -0.0000971289 0.001264482 0.000460429 1569196702 57228851 8 7 0 -1794.5318232414 0.0000148804 0.000751524 0.001017814 1569197202 57228798 9 8 0 -1794.5318439609 -0.0000207195 0.000251053 0.000298022 1569196852 57228782 10 9 0 -1794.5318447307 -0.0000007698 0.000078765 0.000121063 1569196990 57228794 11 10 0 -1794.5318448650 -0.0000001343 0.000026172 0.000039386 1569196861 57228790 12 11 0 -1794.5318448888 -0.0000000238 0.000011522 0.000008154 1569196831 57228792 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 849.0 SECONDS ( 70.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 58.1, LAST ITERATION= 80.5 TIME TO SOLVE SCF EQUATIONS= 12.8 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5318448888 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7779169847 TOTAL ELECTRON NUMBER = 167.9988990003 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 865.57 TOTAL CPU TIME= 16429.9 ( 273.8 MIN) TOTAL WALL CLOCK TIME= 16429.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 16431.0 ( 273.8 MIN) TOTAL WALL CLOCK TIME= 16431.0 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 147.85 TOTAL CPU TIME= 16578.8 ( 276.3 MIN) TOTAL WALL CLOCK TIME= 16578.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.42 TOTAL CPU TIME= 16667.2 ( 277.8 MIN) TOTAL WALL CLOCK TIME= 16667.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 13 ENERGY= -1794.5318449 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0024394 -0.0303048 0.0007861 2 N 7.0 -0.0028083 0.0023684 -0.0009346 3 N 7.0 0.0013691 -0.0032458 0.0017943 4 C 6.0 0.0078854 0.0022476 -0.0000141 5 C 6.0 -0.0070371 -0.0016119 0.0009206 6 C 6.0 -0.0021404 0.0019971 -0.0044160 7 C 6.0 0.0016451 -0.0027022 0.0087159 8 C 6.0 0.0016803 -0.0002488 0.0037797 9 C 6.0 -0.0002037 -0.0004869 -0.0090691 10 C 6.0 -0.0021549 -0.0169185 0.0003568 11 C 6.0 0.0042837 0.0353282 -0.0030670 12 C 6.0 0.0012348 -0.0009793 0.0050368 13 C 6.0 -0.0030196 0.0029764 -0.0066815 14 C 6.0 -0.0007744 0.0008821 -0.0019559 15 C 6.0 0.0009165 -0.0009361 0.0064543 16 C 6.0 -0.0002690 -0.0003094 -0.0042138 17 C 6.0 -0.0007288 0.0002090 0.0064003 18 C 6.0 0.0014809 0.0006674 0.0022203 19 C 6.0 -0.0005900 -0.0017637 -0.0061063 20 H 1.0 0.0001171 -0.0001547 -0.0001034 21 H 1.0 -0.0000101 0.0001408 0.0002473 22 CL 17.0 -0.0001792 0.0001478 -0.0006104 23 CL 17.0 0.0004704 -0.0004941 0.0005745 24 H 1.0 0.0002482 -0.0003919 -0.0000716 25 H 1.0 -0.0008244 0.0009082 -0.0003765 26 H 1.0 -0.0003707 0.0001077 0.0006527 27 H 1.0 0.0015559 -0.0000411 -0.0006849 28 H 1.0 -0.0002798 -0.0001325 -0.0000513 29 H 1.0 -0.0002630 -0.0001564 0.0006088 30 O 8.0 0.0012050 0.0128973 -0.0001919 MAXIMUM GRADIENT = 0.0353282 RMS GRADIENT = 0.0060348 NSERCH: 13 E= -1794.5318448888 GRAD. MAX= 0.0353282 R.M.S.= 0.0060348 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0012550066 PREDICTED ENERGY CHANGE WAS -0.0039781955 RATIO= 0.315 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 485.288578 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16727923 TRIM/QA STEP HAS LENGTH = 0.088388 RADIUS OF STEP TAKEN= 0.08839 CURRENT TRUST RADIUS= 0.08839 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6930434853 1.9941599702 0.0141224243 N 7.0 1.1533314766 1.4626229509 -0.0088686320 N 7.0 -1.1524934512 -1.4628670365 0.0112839269 C 6.0 0.6566259208 0.1763065278 -0.0060761588 C 6.0 -0.6557997880 -0.1774521191 0.0061609047 C 6.0 2.9929320043 0.0970227860 -0.0096870316 C 6.0 -2.9928082161 -0.0966929760 0.0092073280 C 6.0 2.5381763609 1.4396082401 -0.0100034433 C 6.0 -2.5384804474 -1.4395479285 0.0108895537 C 6.0 1.8057808233 -0.7763837678 -0.0123542014 C 6.0 -1.8044244098 0.7746733011 0.0150443994 C 6.0 4.3653901049 -0.1528513493 -0.0024520166 C 6.0 -4.3655522695 0.1531506116 0.0004905806 C 6.0 3.4253585058 2.5134439507 -0.0021182594 C 6.0 -3.4266209813 -2.5125769561 0.0089813422 C 6.0 5.2663325617 0.9064822769 0.0043145293 C 6.0 -5.2670924170 -0.9060535052 -0.0086422652 C 6.0 4.7875532649 2.2218726779 0.0000518187 C 6.0 -4.7888057564 -2.2217075538 -0.0011958169 H 1.0 0.5512850363 2.2746659400 0.0026053842 H 1.0 -0.5471337803 -2.2723967398 -0.0000220672 CL 17.0 4.9679277930 -1.7926559301 -0.0018914336 CL 17.0 -4.9689650933 1.7932003314 -0.0041601699 H 1.0 3.0724011466 3.5375401604 -0.0053609311 H 1.0 -3.0765853382 -3.5371177155 0.0168712469 H 1.0 6.3286813419 0.7049819471 0.0128091280 H 1.0 -6.3291558372 -0.7066947076 -0.0204906089 H 1.0 5.5039485640 3.0367130145 0.0064329462 H 1.0 -5.5041399438 -3.0377025688 -0.0072921789 O 8.0 1.6965463106 -1.9937438327 -0.0184902982 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8956710 * 3.4990339 2.9708493 * 2.4066236 * 2 N 2.8956710 * 0.0000000 3.7250136 1.3788887 * 2.4419312 * 3 N 3.4990339 3.7250136 0.0000000 2.4413325 * 1.3780502 * 4 C 2.9708493 * 1.3788887 * 2.4413325 * 0.0000000 1.3593220 * 5 C 2.4066236 * 2.4419312 * 1.3780502 * 1.3593220 * 0.0000000 6 C 5.0554983 2.2910684 * 4.4292492 2.3376538 * 3.6590752 7 C 2.4619258 * 4.4297028 2.2919848 * 3.6596628 2.3384054 * 8 C 4.2674736 1.3850366 * 4.6953019 2.2663139 * 3.5800320 9 C 3.5362585 4.6960048 1.3861832 * 3.5804997 2.2665822 * 10 C 4.4630018 2.3321349 * 3.0369730 1.4927207 * 2.5334642 * 11 C 1.2245629 * 3.0368020 2.3305825 * 2.5328359 * 1.4919652 * 12 C 6.4276395 3.5954303 5.6712758 3.7233439 5.0212575 13 C 3.2452742 5.6721145 3.5965784 5.0222359 3.7244589 14 C 5.1447020 2.5032733 * 6.0636587 3.6232730 4.8884398 15 C 4.8286639 6.0645278 2.5047060 * 4.8890926 3.6235709 16 C 7.0438664 4.1504511 6.8421628 4.6671897 6.0205123 17 C 4.6027798 6.8434254 4.1521516 6.0217895 4.6685221 18 C 6.4846114 3.7126955 6.9901064 4.6096572 5.9486880 19 C 5.2304414 6.9916625 3.7146685 5.9500606 4.6109405 20 H 2.2618193 * 1.0109428 * 4.1075649 2.1010198 * 2.7331208 * 21 H 4.4177840 4.1039045 1.0109038 * 2.7285934 * 2.0977701 * 22 CL 7.6621648 5.0147816 6.1293140 4.7396365 5.8510905 23 CL 3.2821306 6.1312168 5.0167389 5.8533429 4.7420431 24 H 5.0091780 2.8263266 * 6.5463030 4.1393069 5.2631533 25 H 5.7016865 6.5490660 2.8292537 * 5.2656351 4.1409746 26 H 8.1246570 5.2305579 7.7889375 5.6966716 7.0400079 27 H 5.3655710 7.7906155 5.2316957 7.0413810 5.6980503 28 H 7.2721160 4.6266470 8.0345793 5.6283762 6.9479031 29 H 6.3122544 8.0358483 4.6278806 6.9487331 5.6291754 30 O 5.2339048 3.4988064 2.8982312 * 2.4063888 * 2.9720457 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0554983 2.4619258 * 4.2674736 3.5362585 4.4630018 2 N 2.2910684 * 4.4297028 1.3850366 * 4.6960048 2.3321349 * 3 N 4.4292492 2.2919848 * 4.6953019 1.3861832 * 3.0369730 4 C 2.3376538 * 3.6596628 2.2663139 * 3.5804997 1.4927207 * 5 C 3.6590752 2.3384054 * 3.5800320 2.2665822 * 2.5334642 * 6 C 0.0000000 5.9889038 1.4175114 * 5.7409056 1.4738297 * 7 C 5.9889038 0.0000000 5.7404164 1.4176304 * 4.8465350 8 C 1.4175114 * 5.7404164 0.0000000 5.8363020 2.3338872 * 9 C 5.7409056 1.4176304 * 5.8363020 0.0000000 4.3946482 10 C 1.4738297 * 4.8465350 2.3338872 * 4.3946482 0.0000000 11 C 4.8450439 1.4736246 * 4.3932843 2.3327304 * 3.9293906 12 C 1.3950379 * 7.3584219 2.4237769 * 7.0227626 2.6344811 * 13 C 7.3587054 1.3953222 * 7.0225745 2.4238375 * 6.2409576 14 C 2.4548200 * 6.9286223 1.3929384 * 7.1549765 3.6668928 15 C 6.9297200 2.4545242 * 7.1553431 1.3929065 * 5.5129711 16 C 2.4132490 * 8.3198432 2.7797958 * 8.1497857 3.8480819 17 C 8.3207071 2.4140737 * 8.1501136 2.7803455 * 7.0740628 18 C 2.7813212 * 8.1184885 2.3815405 * 8.1900481 4.2285532 19 C 8.1198538 2.7823376 * 8.1908472 2.3824113 * 6.7511227 20 H 3.2716847 4.2642682 2.1552767 * 4.8313667 3.2989222 21 H 4.2598484 3.2733920 4.8268229 2.1585221 * 2.7882636 * 22 CL 2.7334145 * 8.1393938 4.0436728 7.5147198 3.3214593 23 CL 8.1405684 2.7344234 * 7.5154663 4.0445202 7.2456892 24 H 3.4414378 7.0706879 2.1648871 * 7.5002441 4.4960333 25 H 7.0743709 3.4414531 7.5029376 2.1655003 * 5.6089219 26 H 3.3907734 9.3558999 3.8611040 9.1228050 4.7593809 27 H 9.3566768 3.3917841 9.1233934 3.8609945 8.1352392 28 H 3.8661664 9.0561094 3.3685039 9.2042162 5.3119210 29 H 9.0568615 3.8673759 9.2046277 3.3689116 7.6517011 30 O 2.4600810 * 5.0586179 3.5350134 4.2712349 1.2222665 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2245629 * 6.4276395 3.2452742 5.1447020 4.8286639 2 N 3.0368020 3.5954303 5.6721145 2.5032733 * 6.0645278 3 N 2.3305825 * 5.6712758 3.5965784 6.0636587 2.5047060 * 4 C 2.5328359 * 3.7233439 5.0222359 3.6232730 4.8890926 5 C 1.4919652 * 5.0212575 3.7244589 4.8884398 3.6235709 6 C 4.8450439 1.3950379 * 7.3587054 2.4548200 * 6.9297200 7 C 1.4736246 * 7.3584219 1.3953222 * 6.9286223 2.4545242 * 8 C 4.3932843 2.4237769 * 7.0225745 1.3929384 * 7.1553431 9 C 2.3327304 * 7.0227626 2.4238375 * 7.1549765 1.3929065 * 10 C 3.9293906 2.6344811 * 6.2409576 3.6668928 5.5129711 11 C 0.0000000 6.2391682 2.6355034 * 5.5112836 3.6657295 12 C 6.2391682 0.0000000 8.7363036 2.8271523 * 8.1414908 13 C 2.6355034 * 8.7363036 0.0000000 8.1405947 2.8262639 * 14 C 5.5112836 2.8271523 * 8.1405947 0.0000000 8.4976839 15 C 3.6657295 8.1414908 2.8262639 * 8.4976839 0.0000000 16 C 7.0719936 1.3906584 * 9.6613006 2.4436761 * 9.3411685 17 C 3.8490873 9.6618876 1.3909606 * 9.3408623 2.4430643 * 18 C 6.7489837 2.4119582 * 9.3839732 1.3930517 * 9.4809151 19 C 4.2290772 9.3850663 2.4122806 * 9.4812528 1.3929307 * 20 H 2.7927584 * 4.5210909 5.3550089 2.8839791 * 6.2242647 21 H 3.2963074 5.3502682 4.5236711 6.2197243 2.8895007 * 22 CL 7.2426667 1.7470006 * 9.5341501 4.5740591 8.4253696 23 CL 3.3244675 9.5350567 1.7475388 * 8.4251661 4.5736983 24 H 5.6051117 3.9103476 8.1717365 1.0832186 * 8.8792686 25 H 4.4955465 8.1753673 3.9089365 8.8817189 1.0827146 * 26 H 8.1334046 2.1425740 * 10.7084687 3.4205323 10.2722258 27 H 4.7611877 10.7088926 2.1437148 * 10.2723016 3.4185944 28 H 7.6504388 3.3866968 10.2821211 2.1434599 * 10.5142617 29 H 5.3124951 10.2825101 3.3879177 10.5143329 2.1429202 * 30 O 4.4634128 3.2422013 6.4310617 4.8274011 5.1494452 16 C 17 C 18 C 19 C 20 H 1 O 7.0438664 4.6027798 6.4846114 5.2304414 2.2618193 * 2 N 4.1504511 6.8434254 3.7126955 6.9916625 1.0109428 * 3 N 6.8421628 4.1521516 6.9901064 3.7146685 4.1075649 4 C 4.6671897 6.0217895 4.6096572 5.9500606 2.1010198 * 5 C 6.0205123 4.6685221 5.9486880 4.6109405 2.7331208 * 6 C 2.4132490 * 8.3207071 2.7813212 * 8.1198538 3.2716847 7 C 8.3198432 2.4140737 * 8.1184885 2.7823376 * 4.2642682 8 C 2.7797958 * 8.1501136 2.3815405 * 8.1908472 2.1552767 * 9 C 8.1497857 2.7803455 * 8.1900481 2.3824113 * 4.8313667 10 C 3.8480819 7.0740628 4.2285532 6.7511227 3.2989222 11 C 7.0719936 3.8490873 6.7489837 4.2290772 2.7927584 * 12 C 1.3906584 * 9.6618876 2.4119582 * 9.3850663 4.5210909 13 C 9.6613006 1.3909606 * 9.3839732 2.4122806 * 5.3550089 14 C 2.4436761 * 9.3408623 1.3930517 * 9.4812528 2.8839791 * 15 C 9.3411685 2.4430643 * 9.4809151 1.3929307 * 6.2242647 16 C 0.0000000 10.6882410 1.3998213 * 10.5304990 4.9095420 17 C 10.6882410 0.0000000 10.5299524 1.3999140 * 6.6310345 18 C 1.3998213 * 10.5299524 0.0000000 10.5570857 4.2365979 19 C 10.5304990 1.3999140 * 10.5570857 0.0000000 6.9809712 20 H 4.9095420 6.6310345 4.2365979 6.9809712 0.0000000 21 H 6.6258344 4.9137539 6.9754816 4.2419750 4.6778531 22 CL 2.7155904 * 10.2733514 4.0185792 9.7661628 6.0041536 23 CL 10.2736390 2.7156714 * 9.7659320 4.0189491 5.5412107 24 H 3.4257691 9.4494808 2.1616561 * 9.7451283 2.8197413 * 25 H 9.4525138 3.4236634 9.7473550 2.1592427 * 6.8511660 26 H 1.0813230 * 11.7071715 2.1624514 * 11.4962701 5.9868456 27 H 11.7071904 1.0806771 * 11.4960058 2.1606283 * 7.4986340 28 H 2.1434432 * 11.4700026 1.0850013 * 11.5581935 5.0109487 29 H 11.4699523 2.1447893 * 11.5577738 1.0851673 * 8.0554037 30 O 4.5994788 7.0480800 5.2274363 6.4893804 4.4194333 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4177840 7.6621648 3.2821306 5.0091780 5.7016865 2 N 4.1039045 5.0147816 6.1312168 2.8263266 * 6.5490660 3 N 1.0109038 * 6.1293140 5.0167389 6.5463030 2.8292537 * 4 C 2.7285934 * 4.7396365 5.8533429 4.1393069 5.2656351 5 C 2.0977701 * 5.8510905 4.7420431 5.2631533 4.1409746 6 C 4.2598484 2.7334145 * 8.1405684 3.4414378 7.0743709 7 C 3.2733920 8.1393938 2.7344234 * 7.0706879 3.4414531 8 C 4.8268229 4.0436728 7.5154663 2.1648871 * 7.5029376 9 C 2.1585221 * 7.5147198 4.0445202 7.5002441 2.1655003 * 10 C 2.7882636 * 3.3214593 7.2456892 4.4960333 5.6089219 11 C 3.2963074 7.2426667 3.3244675 5.6051117 4.4955465 12 C 5.3502682 1.7470006 * 9.5350567 3.9103476 8.1753673 13 C 4.5236711 9.5341501 1.7475388 * 8.1717365 3.9089365 14 C 6.2197243 4.5740591 8.4251661 1.0832186 * 8.8817189 15 C 2.8895007 * 8.4253696 4.5736983 8.8792686 1.0827146 * 16 C 6.6258344 2.7155904 * 10.2736390 3.4257691 9.4525138 17 C 4.9137539 10.2733514 2.7156714 * 9.4494808 3.4236634 18 C 6.9754816 4.0185792 9.7659320 2.1616561 * 9.7473550 19 C 4.2419750 9.7661628 4.0189491 9.7451283 2.1592427 * 20 H 4.6778531 6.0041536 5.5412107 2.8197413 * 6.8511660 21 H 0.0000000 5.5358883 6.0068035 6.8451756 2.8280611 * 22 CL 5.5358883 0.0000000 10.5641001 5.6572099 8.2315060 23 CL 6.0068035 10.5641001 0.0000000 8.2283834 5.6563092 24 H 6.8451756 5.6572099 8.2283834 0.0000000 9.3734366 25 H 2.8280611 * 8.2315060 5.6563092 9.3734366 0.0000000 26 H 7.4927820 2.8443033 * 11.3499481 4.3159097 10.3176774 27 H 5.9902939 11.3491743 2.8460254 * 10.3151845 4.3118332 28 H 8.0499867 4.8590320 10.5464855 2.4826175 * 10.8092979 29 H 5.0157408 10.5458225 4.8604573 10.8069828 2.4785118 * 30 O 2.2609929 * 3.2775980 7.6661720 5.6998466 5.0165764 26 H 27 H 28 H 29 H 30 O 1 O 8.1246570 5.3655710 7.2721160 6.3122544 5.2339048 2 N 5.2305579 7.7906155 4.6266470 8.0358483 3.4988064 3 N 7.7889375 5.2316957 8.0345793 4.6278806 2.8982312 * 4 C 5.6966716 7.0413810 5.6283762 6.9487331 2.4063888 * 5 C 7.0400079 5.6980503 6.9479031 5.6291754 2.9720457 * 6 C 3.3907734 9.3566768 3.8661664 9.0568615 2.4600810 * 7 C 9.3558999 3.3917841 9.0561094 3.8673759 5.0586179 8 C 3.8611040 9.1233934 3.3685039 9.2046277 3.5350134 9 C 9.1228050 3.8609945 9.2042162 3.3689116 4.2712349 10 C 4.7593809 8.1352392 5.3119210 7.6517011 1.2222665 * 11 C 8.1334046 4.7611877 7.6504388 5.3124951 4.4634128 12 C 2.1425740 * 10.7088926 3.3866968 10.2825101 3.2422013 13 C 10.7084687 2.1437148 * 10.2821211 3.3879177 6.4310617 14 C 3.4205323 10.2723016 2.1434599 * 10.5143329 4.8274011 15 C 10.2722258 3.4185944 10.5142617 2.1429202 * 5.1494452 16 C 1.0813230 * 11.7071904 2.1434432 * 11.4699523 4.5994788 17 C 11.7071715 1.0806771 * 11.4700026 2.1447893 * 7.0480800 18 C 2.1624514 * 11.4960058 1.0850013 * 11.5577738 5.2274363 19 C 11.4962701 2.1606283 * 11.5581935 1.0851673 * 6.4893804 20 H 5.9868456 7.4986340 5.0109487 8.0554037 4.4194333 21 H 7.4927820 5.9902939 8.0499867 5.0157408 2.2609929 * 22 CL 2.8443033 * 11.3491743 4.8590320 10.5458225 3.2775980 23 CL 11.3499481 2.8460254 * 10.5464855 4.8604573 7.6661720 24 H 4.3159097 10.3151845 2.4826175 * 10.8069828 5.6998466 25 H 10.3176774 4.3118332 10.8092979 2.4785118 * 5.0165764 26 H 0.0000000 12.7363567 2.4732963 * 12.4106306 5.3610424 27 H 12.7363567 0.0000000 12.4111315 2.4727359 * 8.1282467 28 H 2.4732963 * 12.4111315 0.0000000 12.5728567 6.3089166 29 H 12.4106306 2.4727359 * 12.5728567 0.0000000 7.2759781 30 O 5.3610424 8.1282467 6.3089166 7.2759781 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 16667.3 ( 277.8 MIN) TOTAL WALL CLOCK TIME= 16667.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 16668.4 ( 277.8 MIN) TOTAL WALL CLOCK TIME= 16668.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5315978572 -1794.5315978572 0.075467614 0.006472120 1560373435 57224899 2 1 0 -1794.5335145674 -0.0019167102 0.013654532 0.005398114 1560418095 57215993 3 2 0 -1794.5331101646 0.0004044028 0.009868584 0.008938826 1560401742 57219353 4 3 0 -1794.5338029270 -0.0006927625 0.001003129 0.000970787 1560414883 57216749 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -1794.5333868242 0.0004161028 0.017728135 0.003532726 1560414358 57216937 6 5 0 -1794.5334814791 -0.0000946549 0.001400602 0.000769421 1560404542 57218087 7 6 0 -1794.5334675736 0.0000139056 0.000935572 0.001045092 1560405409 57217891 8 7 0 -1794.5334899578 -0.0000223842 0.000290078 0.000421535 1560404590 57218014 9 8 0 -1794.5334912856 -0.0000013278 0.000081016 0.000133129 1560404511 57218014 10 9 0 -1794.5334914019 -0.0000001162 0.000041269 0.000040060 1560404863 57218001 11 10 0 -1794.5334914329 -0.0000000310 0.000010933 0.000006741 1560404735 57218010 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 788.9 SECONDS ( 71.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 56.7, LAST ITERATION= 79.9 TIME TO SOLVE SCF EQUATIONS= 11.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334914329 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7690200348 TOTAL ELECTRON NUMBER = 167.9989087254 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 804.59 TOTAL CPU TIME= 17473.0 ( 291.2 MIN) TOTAL WALL CLOCK TIME= 17473.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.94 TOTAL CPU TIME= 17473.9 ( 291.2 MIN) TOTAL WALL CLOCK TIME= 17473.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 143.59 TOTAL CPU TIME= 17617.5 ( 293.6 MIN) TOTAL WALL CLOCK TIME= 17617.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.59 TOTAL CPU TIME= 17706.1 ( 295.1 MIN) TOTAL WALL CLOCK TIME= 17706.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 14 ENERGY= -1794.5334914 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0002076 0.0016784 -0.0004168 2 N 7.0 0.0000322 0.0002858 0.0001288 3 N 7.0 0.0004808 0.0000468 0.0000088 4 C 6.0 0.0003724 -0.0000237 -0.0001381 5 C 6.0 -0.0001941 -0.0005300 -0.0005031 6 C 6.0 -0.0003914 -0.0001566 0.0001332 7 C 6.0 0.0001775 0.0003553 -0.0005345 8 C 6.0 0.0001153 0.0004160 -0.0008943 9 C 6.0 -0.0006533 -0.0001617 0.0002064 10 C 6.0 -0.0002960 -0.0017993 0.0001201 11 C 6.0 0.0000061 -0.0018258 0.0014889 12 C 6.0 0.0000867 0.0002734 0.0001437 13 C 6.0 0.0001709 -0.0003663 0.0001501 14 C 6.0 0.0000546 -0.0001053 0.0009615 15 C 6.0 -0.0000081 0.0002568 -0.0001910 16 C 6.0 -0.0002497 -0.0000928 0.0002266 17 C 6.0 -0.0002510 0.0003863 -0.0001958 18 C 6.0 0.0003622 0.0004661 -0.0008142 19 C 6.0 -0.0005861 -0.0007518 0.0002849 20 H 1.0 0.0003572 0.0003076 0.0000573 21 H 1.0 0.0000550 0.0001326 -0.0000217 22 CL 17.0 -0.0002826 -0.0000608 -0.0000692 23 CL 17.0 0.0001091 0.0002600 -0.0000244 24 H 1.0 0.0002238 0.0000192 -0.0001825 25 H 1.0 -0.0006079 0.0002239 0.0001947 26 H 1.0 -0.0004316 -0.0000787 0.0001389 27 H 1.0 0.0008006 -0.0003040 -0.0001003 28 H 1.0 0.0004336 0.0003165 0.0001352 29 H 1.0 -0.0004110 -0.0005219 -0.0001184 30 O 8.0 0.0003172 0.0013540 -0.0001747 MAXIMUM GRADIENT = 0.0018258 RMS GRADIENT = 0.0005104 NSERCH: 14 E= -1794.5334914329 GRAD. MAX= 0.0018258 R.M.S.= 0.0005104 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016465441 PREDICTED ENERGY CHANGE WAS -0.0023996815 RATIO= 0.686 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 313.700232 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02169014 TRIM/QA STEP HAS LENGTH = 0.088388 RADIUS OF STEP TAKEN= 0.08839 CURRENT TRUST RADIUS= 0.08839 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6955208441 1.9981177652 0.0182509855 N 7.0 1.1529443908 1.4600410924 -0.0134824160 N 7.0 -1.1524056062 -1.4600784612 0.0094767836 C 6.0 0.6561812150 0.1746134140 -0.0006413933 C 6.0 -0.6567572661 -0.1745288559 0.0072494974 C 6.0 2.9942569313 0.0938286060 -0.0103115503 C 6.0 -2.9943498529 -0.0943974034 0.0065869257 C 6.0 2.5371247850 1.4356373818 0.0090831482 C 6.0 -2.5370854685 -1.4361162283 0.0216543880 C 6.0 1.8057862777 -0.7771888599 -0.0220447509 C 6.0 -1.8061134887 0.7766967730 0.0027306299 C 6.0 4.3671132656 -0.1553513094 -0.0061597933 C 6.0 -4.3673032234 0.1553629754 0.0028975511 C 6.0 3.4223685533 2.5107373558 -0.0196267851 C 6.0 -3.4219933147 -2.5114577399 0.0096840191 C 6.0 5.2673108635 0.9048524118 0.0043751658 C 6.0 -5.2668348458 -0.9054029274 -0.0060139476 C 6.0 4.7838254831 2.2183986606 0.0161972897 C 6.0 -4.7832207334 -2.2184425407 -0.0073457891 H 1.0 0.5472091916 2.2703533986 0.0009391787 H 1.0 -0.5478419344 -2.2710870169 -0.0007571787 CL 17.0 4.9738396290 -1.7934018375 0.0001683949 CL 17.0 -4.9740070925 1.7937445333 -0.0037999115 H 1.0 3.0664216231 3.5342053572 -0.0006144909 H 1.0 -3.0654676255 -3.5347527350 0.0158679489 H 1.0 6.3314522682 0.7082841566 0.0111590346 H 1.0 -6.3308326226 -0.7065691260 -0.0215042726 H 1.0 5.4972360287 3.0351891622 -0.0012892698 H 1.0 -5.4971312293 -3.0344068771 -0.0055000158 O 8.0 1.6949646430 -1.9968811255 -0.0170693760 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8990150 * 3.5005960 2.9759079 * 2.4082243 * 2 N 2.8990150 * 0.0000000 3.7205193 1.3781375 * 2.4387023 * 3 N 3.5005960 3.7205193 0.0000000 2.4378897 * 1.3777917 * 4 C 2.9759079 * 1.3781375 * 2.4378897 * 0.0000000 1.3585912 * 5 C 2.4082243 * 2.4387023 * 1.3777917 * 1.3585912 * 0.0000000 6 C 5.0617338 2.2928102 * 4.4282987 2.3394909 * 3.6609055 7 C 2.4628667 * 4.4290779 2.2930006 * 3.6604366 2.3389657 * 8 C 4.2698662 1.3845794 * 4.6901818 2.2645584 * 3.5768032 9 C 3.5358458 4.6909788 1.3849407 * 3.5765765 2.2643861 * 10 C 4.4680087 2.3305522 * 3.0361540 1.4926411 * 2.5353852 * 11 C 1.2265157 * 3.0369797 2.3303525 * 2.5348394 * 1.4919351 * 12 C 6.4337825 3.5972806 5.6716528 3.7255770 5.0239250 13 C 3.2456744 5.6723529 3.5979523 5.0235226 3.7251844 14 C 5.1436374 2.5008571 * 6.0577870 3.6207220 4.8837122 15 C 4.8287733 6.0583327 2.5012850 * 4.8832973 3.6204658 16 C 7.0481520 4.1516942 6.8414679 4.6685962 6.0215991 17 C 4.6027497 6.8417064 4.1516783 6.0206796 4.6676727 18 C 6.4830901 3.7093510 6.9835577 4.6059515 5.9435783 19 C 5.2262727 6.9835046 3.7092071 5.9425462 4.6049427 20 H 2.2592587 * 1.0117950 * 4.0993762 2.0985718 * 2.7252567 * 21 H 4.4208187 4.1005064 1.0116011 * 2.7260085 * 2.0994006 * 22 CL 7.6717871 5.0183979 6.1353135 4.7450246 5.8587047 23 CL 3.2849242 6.1360399 5.0191810 5.8583800 4.7447727 24 H 5.0036004 2.8220060 * 6.5376965 4.1347451 5.2551720 25 H 5.6999488 6.5378763 2.8220773 * 5.2545542 4.1343759 26 H 8.1299458 5.2328472 7.7916576 5.7003197 7.0437523 27 H 5.3668452 7.7910964 5.2330529 7.0423917 5.6990372 28 H 7.2671625 4.6210507 8.0265360 5.6230513 6.9407490 29 H 6.3070682 8.0264333 4.6211876 6.9398191 5.6221246 30 O 5.2399099 3.4991585 2.8976506 * 2.4072244 * 2.9752572 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0617338 2.4628667 * 4.2698662 3.5358458 4.4680087 2 N 2.2928102 * 4.4290779 1.3845794 * 4.6909788 2.3305522 * 3 N 4.4282987 2.2930006 * 4.6901818 1.3849407 * 3.0361540 4 C 2.3394909 * 3.6604366 2.2645584 * 3.5765765 1.4926411 * 5 C 3.6609055 2.3389657 * 3.5768032 2.2643861 * 2.5353852 * 6 C 0.0000000 5.9915879 1.4176730 * 5.7391203 1.4735235 * 7 C 5.9915879 0.0000000 5.7391832 1.4175779 * 4.8485390 8 C 1.4176730 * 5.7391832 0.0000000 5.8305005 2.3307563 * 9 C 5.7391203 1.4175779 * 5.8305005 0.0000000 4.3927929 10 C 1.4735235 * 4.8485390 2.3307563 * 4.3927929 0.0000000 11 C 4.8487148 1.4733382 * 4.3929445 2.3304977 * 3.9320471 12 C 1.3952929 * 7.3617265 2.4249402 * 7.0220433 2.6357789 * 13 C 7.3618292 1.3954909 * 7.0221270 2.4254597 * 6.2431810 14 C 2.4545497 * 6.9254378 1.3929540 * 7.1480382 3.6638508 15 C 6.9250404 2.4546016 * 7.1477723 1.3926825 * 5.5080282 16 C 2.4134518 * 8.3218714 2.7813074 * 8.1479467 3.8486508 17 C 8.3213052 2.4128980 * 8.1475446 2.7809987 * 7.0738013 18 C 2.7779590 * 8.1147477 2.3791658 * 8.1823741 4.2241833 19 C 8.1139242 2.7770165 * 8.1816886 2.3786549 * 6.7448085 20 H 3.2749701 4.2584878 2.1579113 * 4.8219519 3.2972804 21 H 4.2590353 3.2746653 4.8225431 2.1574912 * 2.7877860 * 22 CL 2.7350496 * 8.1473125 4.0452878 7.5194488 3.3271225 23 CL 8.1475756 2.7357322 * 7.5196748 4.0461383 7.2509054 24 H 3.4411472 7.0639763 2.1643098 * 7.4902526 4.4919685 25 H 7.0631119 3.4411028 7.4895838 2.1641387 * 5.5977416 26 H 3.3933596 9.3602833 3.8634140 9.1241178 4.7633376 27 H 9.3593834 3.3922943 9.1230835 3.8634983 8.1369254 28 H 3.8621999 9.0499395 3.3646593 9.1947496 5.3067371 29 H 9.0492847 3.8610512 9.1940621 3.3640959 7.6438152 30 O 2.4615591 * 5.0606002 3.5344166 4.2692160 1.2247267 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2265157 * 6.4337825 3.2456744 5.1436374 4.8287733 2 N 3.0369797 3.5972806 5.6723529 2.5008571 * 6.0583327 3 N 2.3303525 * 5.6716528 3.5979523 6.0577870 2.5012850 * 4 C 2.5348394 * 3.7255770 5.0235226 3.6207220 4.8832973 5 C 1.4919351 * 5.0239250 3.7251844 4.8837122 3.6204658 6 C 4.8487148 1.3952929 * 7.3618292 2.4545497 * 6.9250404 7 C 1.4733382 * 7.3617265 1.3954909 * 6.9254378 2.4546016 * 8 C 4.3929445 2.4249402 * 7.0221270 1.3929540 * 7.1477723 9 C 2.3304977 * 7.0220433 2.4254597 * 7.1480382 1.3926825 * 10 C 3.9320471 2.6357789 * 6.2431810 3.6638508 5.5080282 11 C 0.0000000 6.2431980 2.6354788 * 5.5085770 3.6637516 12 C 6.2431980 0.0000000 8.7399460 2.8285602 * 8.1376698 13 C 2.6354788 * 8.7399460 0.0000000 8.1380146 2.8294151 * 14 C 5.5085770 2.8285602 * 8.1380146 0.0000000 8.4893222 15 C 3.6637516 8.1376698 2.8294151 * 8.4893222 0.0000000 16 C 7.0745854 1.3908625 * 9.6637221 2.4460692 * 9.3367666 17 C 3.8478732 9.6631017 1.3908490 * 9.3366191 2.4460374 * 18 C 6.7458121 2.4101531 * 9.3808022 1.3929502 * 9.4713804 19 C 4.2230473 9.3800298 2.4099886 * 9.4708494 1.3925114 * 20 H 2.7873179 * 4.5250150 5.3502916 2.8852641 * 6.2145284 21 H 3.2973088 5.3509954 4.5250367 6.2152049 2.8842041 * 22 CL 7.2507364 1.7468161 * 9.5422556 4.5752670 8.4264883 23 CL 3.3271577 9.5423011 1.7471201 * 8.4269480 4.5764282 24 H 5.5987019 3.9121168 8.1655896 1.0837649 * 8.8684653 25 H 4.4916302 8.1648085 3.9130421 8.8679890 1.0836427 * 26 H 8.1378577 2.1458783 * 10.7130369 3.4223608 10.2711460 27 H 4.7616959 10.7121484 2.1445209 * 10.2701508 3.4234400 28 H 7.6445875 3.3847821 10.2763102 2.1402012 * 10.5032407 29 H 5.3054869 10.2758105 3.3839642 10.5026806 2.1400710 * 30 O 4.4666178 3.2452626 6.4330121 4.8272720 5.1428361 16 C 17 C 18 C 19 C 20 H 1 O 7.0481520 4.6027497 6.4830901 5.2262727 2.2592587 * 2 N 4.1516942 6.8417064 3.7093510 6.9835046 1.0117950 * 3 N 6.8414679 4.1516783 6.9835577 3.7092071 4.0993762 4 C 4.6685962 6.0206796 4.6059515 5.9425462 2.0985718 * 5 C 6.0215991 4.6676727 5.9435783 4.6049427 2.7252567 * 6 C 2.4134518 * 8.3213052 2.7779590 * 8.1139242 3.2749701 7 C 8.3218714 2.4128980 * 8.1147477 2.7770165 * 4.2584878 8 C 2.7813074 * 8.1475446 2.3791658 * 8.1816886 2.1579113 * 9 C 8.1479467 2.7809987 * 8.1823741 2.3786549 * 4.8219519 10 C 3.8486508 7.0738013 4.2241833 6.7448085 3.2972804 11 C 7.0745854 3.8478732 6.7458121 4.2230473 2.7873179 * 12 C 1.3908625 * 9.6631017 2.4101531 * 9.3800298 4.5250150 13 C 9.6637221 1.3908490 * 9.3808022 2.4099886 * 5.3502916 14 C 2.4460692 * 9.3366191 1.3929502 * 9.4708494 2.8852641 * 15 C 9.3367666 2.4460374 * 9.4713804 1.3925114 * 6.2145284 16 C 0.0000000 10.6885620 1.3997506 * 10.5246517 4.9136508 17 C 10.6885620 0.0000000 10.5249419 1.3992703 * 6.6248460 18 C 1.3997506 * 10.5249419 0.0000000 10.5458280 4.2369623 19 C 10.5246517 1.3992703 * 10.5458280 0.0000000 6.9687044 20 H 4.9136508 6.6248460 4.2369623 6.9687044 0.0000000 21 H 6.6259052 4.9126383 6.9701109 4.2357111 4.6715973 22 CL 2.7141700 * 10.2791047 4.0163299 9.7663168 6.0090901 23 CL 10.2798244 2.7149862 * 9.7670890 4.0167222 5.5417513 24 H 3.4289117 9.4421033 2.1635864 * 9.7319005 2.8184669 * 25 H 9.4416854 3.4292823 9.7319142 2.1642290 * 6.8374640 26 H 1.0821654 * 11.7100190 2.1623182 * 11.4935646 5.9914633 27 H 11.7095808 1.0825276 * 11.4931494 2.1635767 * 7.4946668 28 H 2.1427161 * 11.4627008 1.0846230 * 11.5450628 5.0087668 29 H 11.4625946 2.1414235 * 11.5451508 1.0841907 * 8.0420504 30 O 4.6024097 7.0468503 5.2259690 6.4819804 4.4189317 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4208187 7.6717871 3.2849242 5.0036004 5.6999488 2 N 4.1005064 5.0183979 6.1360399 2.8220060 * 6.5378763 3 N 1.0116011 * 6.1353135 5.0191810 6.5376965 2.8220773 * 4 C 2.7260085 * 4.7450246 5.8583800 4.1347451 5.2545542 5 C 2.0994006 * 5.8587047 4.7447727 5.2551720 4.1343759 6 C 4.2590353 2.7350496 * 8.1475756 3.4411472 7.0631119 7 C 3.2746653 8.1473125 2.7357322 * 7.0639763 3.4411028 8 C 4.8225431 4.0452878 7.5196748 2.1643098 * 7.4895838 9 C 2.1574912 * 7.5194488 4.0461383 7.4902526 2.1641387 * 10 C 2.7877860 * 3.3271225 7.2509054 4.4919685 5.5977416 11 C 3.2973088 7.2507364 3.3271577 5.5987019 4.4916302 12 C 5.3509954 1.7468161 * 9.5423011 3.9121168 8.1648085 13 C 4.5250367 9.5422556 1.7471201 * 8.1655896 3.9130421 14 C 6.2152049 4.5752670 8.4269480 1.0837649 * 8.8679890 15 C 2.8842041 * 8.4264883 4.5764282 8.8684653 1.0836427 * 16 C 6.6259052 2.7141700 * 10.2798244 3.4289117 9.4416854 17 C 4.9126383 10.2791047 2.7149862 * 9.4421033 3.4292823 18 C 6.9701109 4.0163299 9.7670890 2.1635864 * 9.7319142 19 C 4.2357111 9.7663168 4.0167222 9.7319005 2.1642290 * 20 H 4.6715973 6.0090901 5.5417513 2.8184669 * 6.8374640 21 H 0.0000000 5.5423056 6.0094761 6.8384443 2.8170138 * 22 CL 5.5423056 0.0000000 10.5748423 5.6587669 8.2257529 23 CL 6.0094761 10.5748423 0.0000000 8.2266462 5.6600170 24 H 6.8384443 5.6587669 8.2266462 0.0000000 9.3579114 25 H 2.8170138 * 8.2257529 5.6600170 9.3579114 0.0000000 26 H 7.4967649 2.8463425 * 11.3574583 4.3181471 10.3104553 27 H 5.9909205 11.3568169 2.8447948 * 10.3098493 4.3200264 28 H 8.0436021 4.8568752 10.5445779 2.4815069 * 10.7927904 29 H 5.0078083 10.5442570 4.8564089 10.7926423 2.4826982 * 30 O 2.2595655 * 3.2852279 7.6709975 5.6986036 5.0027842 26 H 27 H 28 H 29 H 30 O 1 O 8.1299458 5.3668452 7.2671625 6.3070682 5.2399099 2 N 5.2328472 7.7910964 4.6210507 8.0264333 3.4991585 3 N 7.7916576 5.2330529 8.0265360 4.6211876 2.8976506 * 4 C 5.7003197 7.0423917 5.6230513 6.9398191 2.4072244 * 5 C 7.0437523 5.6990372 6.9407490 5.6221246 2.9752572 * 6 C 3.3933596 9.3593834 3.8621999 9.0492847 2.4615591 * 7 C 9.3602833 3.3922943 9.0499395 3.8610512 5.0606002 8 C 3.8634140 9.1230835 3.3646593 9.1940621 3.5344166 9 C 9.1241178 3.8634983 9.1947496 3.3640959 4.2692160 10 C 4.7633376 8.1369254 5.3067371 7.6438152 1.2247267 * 11 C 8.1378577 4.7616959 7.6445875 5.3054869 4.4666178 12 C 2.1458783 * 10.7121484 3.3847821 10.2758105 3.2452626 13 C 10.7130369 2.1445209 * 10.2763102 3.3839642 6.4330121 14 C 3.4223608 10.2701508 2.1402012 * 10.5026806 4.8272720 15 C 10.2711460 3.4234400 10.5032407 2.1400710 * 5.1428361 16 C 1.0821654 * 11.7095808 2.1427161 * 11.4625946 4.6024097 17 C 11.7100190 1.0825276 * 11.4627008 2.1414235 * 7.0468503 18 C 2.1623182 * 11.4931494 1.0846230 * 11.5451508 5.2259690 19 C 11.4935646 2.1635767 * 11.5450628 1.0841907 * 6.4819804 20 H 5.9914633 7.4946668 5.0087668 8.0420504 4.4189317 21 H 7.4967649 5.9909205 8.0436021 5.0078083 2.2595655 * 22 CL 2.8463425 * 11.3568169 4.8568752 10.5442570 3.2852279 23 CL 11.3574583 2.8447948 * 10.5445779 4.8564089 7.6709975 24 H 4.3181471 10.3098493 2.4815069 * 10.7926423 5.6986036 25 H 10.3104553 4.3200264 10.7927904 2.4826982 * 5.0027842 26 H 0.0000000 12.7411277 2.4719544 * 12.4065870 5.3680288 27 H 12.7411277 0.0000000 12.4058201 2.4726793 * 8.1288589 28 H 2.4719544 * 12.4058201 0.0000000 12.5585081 6.3070792 29 H 12.4065870 2.4726793 * 12.5585081 0.0000000 7.2665560 30 O 5.3680288 8.1288589 6.3070792 7.2665560 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 17706.2 ( 295.1 MIN) TOTAL WALL CLOCK TIME= 17706.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 17707.3 ( 295.1 MIN) TOTAL WALL CLOCK TIME= 17707.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5321755360 -1794.5321755360 0.026104104 0.003850976 1568780981 57213052 2 1 0 -1794.5333288812 -0.0011533452 0.003276495 0.000800761 1568780972 57213653 3 2 0 -1794.5333114508 0.0000174304 0.002326254 0.001890315 1568776923 57214276 4 3 0 -1794.5333456647 -0.0000342139 0.000536808 0.000507929 1568780227 57213717 5 4 0 -1794.5333479007 -0.0000022360 0.000133126 0.000102678 1568780008 57213825 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5329373600 0.0004105407 0.018179130 0.003461158 1568779821 57213809 7 6 0 -1794.5330367003 -0.0000993403 0.001047988 0.000317511 1568770898 57214727 8 7 0 -1794.5330344456 0.0000022547 0.000616372 0.000437504 1568771221 57214767 9 8 0 -1794.5330394447 -0.0000049991 0.000176160 0.000262896 1568771021 57214749 10 9 0 -1794.5330398405 -0.0000003958 0.000073022 0.000149729 1568770933 57214749 11 10 0 -1794.5330399962 -0.0000001557 0.000019706 0.000020481 1568770931 57214762 12 11 0 -1794.5330400061 -0.0000000099 0.000007469 0.000006990 1568770920 57214761 13 12 0 -1794.5330400067 -0.0000000006 0.000003317 0.000003075 1568770943 57214761 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 942.7 SECONDS ( 72.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.4, LAST ITERATION= 81.3 TIME TO SOLVE SCF EQUATIONS= 14.0 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5330400067 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7673061900 TOTAL ELECTRON NUMBER = 167.9988851005 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 960.58 TOTAL CPU TIME= 18667.9 ( 311.1 MIN) TOTAL WALL CLOCK TIME= 18667.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.94 TOTAL CPU TIME= 18668.8 ( 311.1 MIN) TOTAL WALL CLOCK TIME= 18668.8 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.97 TOTAL CPU TIME= 18814.8 ( 313.6 MIN) TOTAL WALL CLOCK TIME= 18814.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 87.56 TOTAL CPU TIME= 18902.3 ( 315.0 MIN) TOTAL WALL CLOCK TIME= 18902.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 15 ENERGY= -1794.5330400 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0001651 0.0041429 0.0013608 2 N 7.0 0.0005324 0.0000616 -0.0022437 3 N 7.0 0.0003239 0.0001648 -0.0012073 4 C 6.0 -0.0003372 -0.0006729 0.0026208 5 C 6.0 -0.0001396 0.0004525 0.0011956 6 C 6.0 0.0006923 -0.0002477 -0.0010888 7 C 6.0 -0.0006760 -0.0000980 -0.0010024 8 C 6.0 -0.0002313 -0.0007227 0.0072630 9 C 6.0 -0.0001107 0.0006225 0.0037301 10 C 6.0 0.0001672 0.0023129 -0.0044477 11 C 6.0 -0.0001703 -0.0044832 -0.0031840 12 C 6.0 -0.0003970 0.0002409 -0.0005085 13 C 6.0 0.0001172 -0.0001498 0.0007164 14 C 6.0 0.0001783 0.0004273 -0.0074111 15 C 6.0 -0.0003469 -0.0005365 -0.0006943 16 C 6.0 0.0001383 -0.0002295 -0.0015534 17 C 6.0 0.0001915 -0.0005742 0.0006207 18 C 6.0 -0.0001062 -0.0007014 0.0059708 19 C 6.0 0.0002883 0.0009120 -0.0016812 20 H 1.0 -0.0004087 0.0004519 -0.0003156 21 H 1.0 0.0002164 -0.0004839 -0.0002334 22 CL 17.0 -0.0000076 0.0000984 0.0005518 23 CL 17.0 -0.0000600 0.0001465 -0.0000098 24 H 1.0 -0.0001697 0.0002731 0.0012891 25 H 1.0 0.0002530 -0.0002246 0.0001499 26 H 1.0 0.0002698 0.0000896 -0.0001187 27 H 1.0 -0.0004345 0.0002551 -0.0004139 28 H 1.0 -0.0000234 0.0001863 -0.0013706 29 H 1.0 0.0001257 0.0000855 0.0006505 30 O 8.0 -0.0000403 -0.0017996 0.0013650 MAXIMUM GRADIENT = 0.0074111 RMS GRADIENT = 0.0017401 NSERCH: 15 E= -1794.5330400067 GRAD. MAX= 0.0074111 R.M.S.= 0.0017401 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0004514262 PREDICTED ENERGY CHANGE WAS -0.0001894178 RATIO= -2.383 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 167.301496 TRIM/QA LAMBDA FOR NON-TS MODES = -0.10663180 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6959409467 1.9961638748 0.0171653391 N 7.0 1.1527447551 1.4600810516 -0.0094692091 N 7.0 -1.1525903723 -1.4601574277 0.0121157754 C 6.0 0.6559072896 0.1750106777 -0.0058575273 C 6.0 -0.6568063633 -0.1742521972 0.0063018497 C 6.0 2.9947419880 0.0943700137 -0.0091071013 C 6.0 -2.9946768589 -0.0950093311 0.0110632793 C 6.0 2.5370273681 1.4358385072 -0.0033559042 C 6.0 -2.5365021412 -1.4363708153 0.0130534249 C 6.0 1.8059830511 -0.7765652219 -0.0134066525 C 6.0 -1.8065044721 0.7781938440 0.0055056911 C 6.0 4.3675545298 -0.1556792669 -0.0053324362 C 6.0 -4.3677417161 0.1558521984 0.0004797415 C 6.0 3.4220952322 2.5109001036 -0.0073901444 C 6.0 -3.4214394821 -2.5118581237 0.0126128723 C 6.0 5.2678135270 0.9048390857 0.0068283187 C 6.0 -5.2669784733 -0.9054006388 -0.0063751251 C 6.0 4.7833658084 2.2178522868 0.0062581420 C 6.0 -4.7822658385 -2.2178051569 -0.0053678054 H 1.0 0.5463434296 2.2698482402 0.0014231674 H 1.0 -0.5478122466 -2.2711815686 -0.0004483673 CL 17.0 4.9744679630 -1.7935191539 -0.0008156562 CL 17.0 -4.9742490127 1.7937170224 -0.0036872620 H 1.0 3.0661111530 3.5342140890 -0.0027930100 H 1.0 -3.0644540347 -3.5352152778 0.0155320867 H 1.0 6.3322030775 0.7082408485 0.0116250768 H 1.0 -6.3316856524 -0.7058914945 -0.0211970608 H 1.0 5.4965702498 3.0343205252 0.0011961708 H 1.0 -5.4966465976 -3.0332000682 -0.0065212871 O 8.0 1.6945347870 -1.9973366263 -0.0198763867 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8988109 * 3.4987730 2.9746124 * 2.4063717 * 2 N 2.8988109 * 0.0000000 3.7205952 1.3777759 * 2.4383948 * 3 N 3.4987730 3.7205952 0.0000000 2.4381882 * 1.3781828 * 4 C 2.9746124 * 1.3777759 * 2.4381882 * 0.0000000 1.3584364 * 5 C 2.4063717 * 2.4383948 * 1.3781828 * 1.3584364 * 0.0000000 6 C 5.0616219 2.2930592 * 4.4291502 2.3402267 * 3.6614479 7 C 2.4616575 * 4.4294281 2.2927959 * 3.6605958 2.3392179 * 8 C 4.2699422 1.3845084 * 4.6904489 2.2645763 * 3.5767386 9 C 3.5339573 4.6904673 1.3841165 * 3.5760853 2.2641213 * 10 C 4.4668146 2.3300906 * 3.0366275 1.4927250 * 2.5354489 * 11 C 1.2230336 * 3.0368323 2.3319228 * 2.5352378 * 1.4929701 * 12 C 6.4340432 3.5980134 5.6722101 3.7263496 5.0244087 13 C 3.2443096 5.6724671 3.5984470 5.0236895 3.7255931 14 C 5.1439139 2.5008352 * 6.0578401 3.6205217 4.8834075 15 C 4.8269688 6.0580484 2.5007501 * 4.8830689 3.6204472 16 C 7.0487568 4.1523909 6.8421358 4.6693136 6.0220893 17 C 4.6012976 6.8416635 4.1516607 6.0206200 4.6678074 18 C 6.4831073 3.7088912 6.9830771 4.6053515 5.9428644 19 C 5.2233556 6.9822070 3.7079482 5.9413210 4.6038745 20 H 2.2589799 * 1.0117135 * 4.0987111 2.0977134 * 2.7241917 * 21 H 4.4191342 4.1005239 1.0117681 * 2.7263211 * 2.0997710 * 22 CL 7.6717909 5.0191192 6.1361341 4.7460617 5.8594647 23 CL 3.2846192 6.1360736 5.0192652 5.8582314 4.7448197 24 H 5.0043118 2.8218865 * 6.5376916 4.1344092 5.2547997 25 H 5.6981564 6.5374595 2.8215420 * 5.2542671 4.1343591 26 H 8.1307978 5.2337842 7.7925660 5.7013134 7.0445067 27 H 5.3658833 7.7915514 5.2338375 7.0429169 5.6997940 28 H 7.2670655 4.6202991 8.0256955 5.6220744 6.9396692 29 H 6.3040008 8.0252096 4.6201337 6.9387705 5.6211921 30 O 5.2387731 3.4996259 2.8975346 * 2.4079112 * 2.9754205 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0616219 2.4616575 * 4.2699422 3.5339573 4.4668146 2 N 2.2930592 * 4.4294281 1.3845084 * 4.6904673 2.3300906 * 3 N 4.4291502 2.2927959 * 4.6904489 1.3841165 * 3.0366275 4 C 2.3402267 * 3.6605958 2.2645763 * 3.5760853 1.4927250 * 5 C 3.6614479 2.3392179 * 3.5767386 2.2641213 * 2.5354489 * 6 C 0.0000000 5.9924460 1.4174179 * 5.7391916 1.4736670 * 7 C 5.9924460 0.0000000 5.7396389 1.4174550 * 4.8488610 8 C 1.4174179 * 5.7396389 0.0000000 5.8301421 2.3300766 * 9 C 5.7391916 1.4174550 * 5.8301421 0.0000000 4.3924049 10 C 1.4736670 * 4.8488610 2.3300766 * 4.3924049 0.0000000 11 C 4.8497212 1.4745400 * 4.3930449 2.3317912 * 3.9328996 12 C 1.3954043 * 7.3624996 2.4256468 * 7.0218593 2.6357566 * 13 C 7.3627467 1.3958333 * 7.0224081 2.4266789 * 6.2437547 14 C 2.4540276 * 6.9257540 1.3925225 * 7.1474645 3.6632340 15 C 6.9253362 2.4542385 * 7.1475794 1.3927624 * 5.5079819 16 C 2.4132899 * 8.3227677 2.7819520 * 8.1479228 3.8486102 17 C 8.3219934 2.4125490 * 8.1476326 2.7816915 * 7.0741383 18 C 2.7764344 * 8.1146349 2.3785866 * 8.1813116 4.2227634 19 C 8.1134468 2.7752489 * 8.1805360 2.3779053 * 6.7440537 20 H 3.2752820 4.2581063 2.1583368 * 4.8208020 3.2965963 21 H 4.2597652 3.2745999 4.8226799 2.1568446 * 2.7882608 * 22 CL 2.7356003 * 8.1481498 4.0459701 7.5194693 3.3277095 23 CL 8.1481671 2.7360941 * 7.5197972 4.0467712 7.2510683 24 H 3.4405902 7.0643192 2.1640495 * 7.4897424 4.4911974 25 H 7.0631688 3.4409164 7.4892140 2.1642291 * 5.5975124 26 H 3.3935105 9.3614048 3.8643216 9.1243243 4.7636061 27 H 9.3607060 3.3926163 9.1236723 3.8649956 8.1379793 28 H 3.8603834 9.0495348 3.3636378 9.1933386 5.3050445 29 H 9.0490542 3.8591614 9.1930535 3.3634360 7.6433532 30 O 2.4629030 * 5.0604854 3.5350754 4.2681894 1.2258652 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2230336 * 6.4340432 3.2443096 5.1439139 4.8269688 2 N 3.0368323 3.5980134 5.6724671 2.5008352 * 6.0580484 3 N 2.3319228 * 5.6722101 3.5984470 6.0578401 2.5007501 * 4 C 2.5352378 * 3.7263496 5.0236895 3.6205217 4.8830689 5 C 1.4929701 * 5.0244087 3.7255931 4.8834075 3.6204472 6 C 4.8497212 1.3954043 * 7.3627467 2.4540276 * 6.9253362 7 C 1.4745400 * 7.3624996 1.3958333 * 6.9257540 2.4542385 * 8 C 4.3930449 2.4256468 * 7.0224081 1.3925225 * 7.1475794 9 C 2.3317912 * 7.0218593 2.4266789 * 7.1474645 1.3927624 * 10 C 3.9328996 2.6357566 * 6.2437547 3.6632340 5.5079819 11 C 0.0000000 6.2442967 2.6357676 * 5.5082386 3.6650385 12 C 6.2442967 0.0000000 8.7408516 2.8292301 * 8.1375874 13 C 2.6357676 * 8.7408516 0.0000000 8.1380509 2.8306030 * 14 C 5.5082386 2.8292301 * 8.1380509 0.0000000 8.4889615 15 C 3.6650385 8.1375874 2.8306030 * 8.4889615 0.0000000 16 C 7.0754516 1.3911554 * 9.6646235 2.4466937 * 9.3368609 17 C 3.8483129 9.6636592 1.3910181 * 9.3365472 2.4468511 * 18 C 6.7452952 2.4097065 * 9.3805462 1.3925232 * 9.4704293 19 C 4.2227105 9.3793164 2.4095879 * 9.4695405 1.3923501 * 20 H 2.7858469 * 4.5260229 5.3495059 2.8858503 * 6.2135451 21 H 3.2989441 5.3512806 4.5257436 6.2151845 2.8837180 * 22 CL 7.2522641 1.7466779 * 9.5434235 4.5757982 8.4265920 23 CL 3.3265564 9.5430311 1.7465594 * 8.4269189 4.5770581 24 H 5.5980443 3.9126812 8.1655072 1.0834746 * 8.8681193 25 H 4.4931098 8.1643402 3.9144303 8.8674324 1.0838390 * 26 H 8.1390105 2.1462734 * 10.7141997 3.4232542 10.2714450 27 H 4.7624035 10.7133900 2.1447955 * 10.2705492 3.4252287 28 H 7.6436265 3.3839057 10.2757107 2.1395068 * 10.5019582 29 H 5.3050935 10.2753390 3.3829764 10.5014762 2.1397776 * 30 O 4.4678283 3.2460665 6.4333376 4.8279208 5.1418849 16 C 17 C 18 C 19 C 20 H 1 O 7.0487568 4.6012976 6.4831073 5.2233556 2.2589799 * 2 N 4.1523909 6.8416635 3.7088912 6.9822070 1.0117135 * 3 N 6.8421358 4.1516607 6.9830771 3.7079482 4.0987111 4 C 4.6693136 6.0206200 4.6053515 5.9413210 2.0977134 * 5 C 6.0220893 4.6678074 5.9428644 4.6038745 2.7241917 * 6 C 2.4132899 * 8.3219934 2.7764344 * 8.1134468 3.2752820 7 C 8.3227677 2.4125490 * 8.1146349 2.7752489 * 4.2581063 8 C 2.7819520 * 8.1476326 2.3785866 * 8.1805360 2.1583368 * 9 C 8.1479228 2.7816915 * 8.1813116 2.3779053 * 4.8208020 10 C 3.8486102 7.0741383 4.2227634 6.7440537 3.2965963 11 C 7.0754516 3.8483129 6.7452952 4.2227105 2.7858469 * 12 C 1.3911554 * 9.6636592 2.4097065 * 9.3793164 4.5260229 13 C 9.6646235 1.3910181 * 9.3805462 2.4095879 * 5.3495059 14 C 2.4466937 * 9.3365472 1.3925232 * 9.4695405 2.8858503 * 15 C 9.3368609 2.4468511 * 9.4704293 1.3923501 * 6.2135451 16 C 0.0000000 10.6891994 1.3995333 * 10.5240273 4.9148305 17 C 10.6891994 0.0000000 10.5244614 1.3990543 * 6.6239699 18 C 1.3995333 * 10.5244614 0.0000000 10.5440268 4.2373442 19 C 10.5240273 1.3990543 * 10.5440268 0.0000000 6.9665742 20 H 4.9148305 6.6239699 4.2373442 6.9665742 0.0000000 21 H 6.6263612 4.9128324 6.9694282 4.2347928 4.6709883 22 CL 2.7142673 * 10.2798838 4.0159272 9.7659559 6.0099290 23 CL 10.2805671 2.7149464 * 9.7668335 4.0161139 5.5410891 24 H 3.4294604 9.4419582 2.1637592 * 9.7305063 2.8191964 * 25 H 9.4414428 3.4303817 9.7306808 2.1649212 * 6.8364333 26 H 1.0824043 * 11.7108999 2.1628343 * 11.4931916 5.9929036 27 H 11.7108334 1.0833397 * 11.4931893 2.1649100 * 7.4941859 28 H 2.1417405 * 11.4619126 1.0841156 * 11.5429346 5.0089084 29 H 11.4621958 2.1401584 * 11.5434990 1.0840711 * 8.0399075 30 O 4.6034398 7.0466427 5.2258375 6.4805681 4.4190116 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4191342 7.6717909 3.2846192 5.0043118 5.6981564 2 N 4.1005239 5.0191192 6.1360736 2.8218865 * 6.5374595 3 N 1.0117681 * 6.1361341 5.0192652 6.5376916 2.8215420 * 4 C 2.7263211 * 4.7460617 5.8582314 4.1344092 5.2542671 5 C 2.0997710 * 5.8594647 4.7448197 5.2547997 4.1343591 6 C 4.2597652 2.7356003 * 8.1481671 3.4405902 7.0631688 7 C 3.2745999 8.1481498 2.7360941 * 7.0643192 3.4409164 8 C 4.8226799 4.0459701 7.5197972 2.1640495 * 7.4892140 9 C 2.1568446 * 7.5194693 4.0467712 7.4897424 2.1642291 * 10 C 2.7882608 * 3.3277095 7.2510683 4.4911974 5.5975124 11 C 3.2989441 7.2522641 3.3265564 5.5980443 4.4931098 12 C 5.3512806 1.7466779 * 9.5430311 3.9126812 8.1643402 13 C 4.5257436 9.5434235 1.7465594 * 8.1655072 3.9144303 14 C 6.2151845 4.5757982 8.4269189 1.0834746 * 8.8674324 15 C 2.8837180 * 8.4265920 4.5770581 8.8681193 1.0838390 * 16 C 6.6263612 2.7142673 * 10.2805671 3.4294604 9.4414428 17 C 4.9128324 10.2798838 2.7149464 * 9.4419582 3.4303817 18 C 6.9694282 4.0159272 9.7668335 2.1637592 * 9.7306808 19 C 4.2347928 9.7659559 4.0161139 9.7305063 2.1649212 * 20 H 4.6709883 6.0099290 5.5410891 2.8191964 * 6.8364333 21 H 0.0000000 5.5429000 6.0097216 6.8383526 2.8162959 * 22 CL 5.5429000 0.0000000 10.5756910 5.6592023 8.2254507 23 CL 6.0097216 10.5756910 0.0000000 8.2265863 5.6608485 24 H 6.8383526 5.6592023 8.2265863 0.0000000 9.3574033 25 H 2.8162959 * 8.2254507 5.6608485 9.3574033 0.0000000 26 H 7.4974472 2.8464719 * 11.3584485 4.3189917 10.3103880 27 H 5.9919742 11.3583652 2.8444654 * 10.3100640 4.3221782 28 H 8.0425689 4.8559892 10.5440588 2.4813385 * 10.7912067 29 H 5.0071619 10.5442440 4.8551041 10.7912818 2.4835592 * 30 O 2.2590902 * 3.2863150 7.6710512 5.6990847 5.0014297 26 H 27 H 28 H 29 H 30 O 1 O 8.1307978 5.3658833 7.2670655 6.3040008 5.2387731 2 N 5.2337842 7.7915514 4.6202991 8.0252096 3.4996259 3 N 7.7925660 5.2338375 8.0256955 4.6201337 2.8975346 * 4 C 5.7013134 7.0429169 5.6220744 6.9387705 2.4079112 * 5 C 7.0445067 5.6997940 6.9396692 5.6211921 2.9754205 * 6 C 3.3935105 9.3607060 3.8603834 9.0490542 2.4629030 * 7 C 9.3614048 3.3926163 9.0495348 3.8591614 5.0604854 8 C 3.8643216 9.1236723 3.3636378 9.1930535 3.5350754 9 C 9.1243243 3.8649956 9.1933386 3.3634360 4.2681894 10 C 4.7636061 8.1379793 5.3050445 7.6433532 1.2258652 * 11 C 8.1390105 4.7624035 7.6436265 5.3050935 4.4678283 12 C 2.1462734 * 10.7133900 3.3839057 10.2753390 3.2460665 13 C 10.7141997 2.1447955 * 10.2757107 3.3829764 6.4333376 14 C 3.4232542 10.2705492 2.1395068 * 10.5014762 4.8279208 15 C 10.2714450 3.4252287 10.5019582 2.1397776 * 5.1418849 16 C 1.0824043 * 11.7108334 2.1417405 * 11.4621958 4.6034398 17 C 11.7108999 1.0833397 * 11.4619126 2.1401584 * 7.0466427 18 C 2.1628343 * 11.4931893 1.0841156 * 11.5434990 5.2258375 19 C 11.4931916 2.1649100 * 11.5429346 1.0840711 * 6.4805681 20 H 5.9929036 7.4941859 5.0089084 8.0399075 4.4190116 21 H 7.4974472 5.9919742 8.0425689 5.0071619 2.2590902 * 22 CL 2.8464719 * 11.3583652 4.8559892 10.5442440 3.2863150 23 CL 11.3584485 2.8444654 * 10.5440588 4.8551041 7.6710512 24 H 4.3189917 10.3100640 2.4813385 * 10.7912818 5.6990847 25 H 10.3103880 4.3221782 10.7912067 2.4835592 * 5.0014297 26 H 0.0000000 12.7426420 2.4716467 * 12.4064658 5.3692745 27 H 12.7426420 0.0000000 12.4055361 2.4726243 * 8.1294555 28 H 2.4716467 * 12.4055361 0.0000000 12.5564996 6.3066228 29 H 12.4064658 2.4726243 * 12.5564996 0.0000000 7.2654168 30 O 5.3692745 8.1294555 6.3066228 7.2654168 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 18902.4 ( 315.0 MIN) TOTAL WALL CLOCK TIME= 18902.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 18903.5 ( 315.1 MIN) TOTAL WALL CLOCK TIME= 18903.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5332046875 -1794.5332046875 0.020891924 0.003725833 1561163494 57214555 2 1 0 -1794.5338192253 -0.0006145378 0.002981578 0.000669233 1561179082 57212378 3 2 0 -1794.5337966779 0.0000225474 0.002223737 0.001717509 1561180285 57212008 4 3 0 -1794.5338312504 -0.0000345725 0.000513089 0.000363306 1561178667 57212319 5 4 0 -1794.5338325362 -0.0000012858 0.000111371 0.000134508 1561179554 57212274 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333564674 0.0004760688 0.018236142 0.003699100 1561179494 57212237 7 6 0 -1794.5334558749 -0.0000994076 0.001140302 0.000347849 1561171131 57213183 8 7 0 -1794.5334532795 0.0000025955 0.000650064 0.000490625 1561172449 57213085 9 8 0 -1794.5334587016 -0.0000054221 0.000186144 0.000284010 1561172025 57213136 10 9 0 -1794.5334591776 -0.0000004760 0.000073969 0.000144275 1561171899 57213124 11 10 0 -1794.5334593299 -0.0000001523 0.000021379 0.000018506 1561171894 57213136 12 11 0 -1794.5334593387 -0.0000000088 0.000010506 0.000005384 1561171879 57213133 13 12 0 -1794.5334593392 -0.0000000005 0.000004444 0.000003325 1561171890 57213134 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 926.2 SECONDS ( 71.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.0, LAST ITERATION= 83.1 TIME TO SOLVE SCF EQUATIONS= 14.0 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334593392 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7688000825 TOTAL ELECTRON NUMBER = 167.9988905187 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 944.06 TOTAL CPU TIME= 19847.6 ( 330.8 MIN) TOTAL WALL CLOCK TIME= 19847.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.94 TOTAL CPU TIME= 19848.5 ( 330.8 MIN) TOTAL WALL CLOCK TIME= 19848.5 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.17 TOTAL CPU TIME= 19994.7 ( 333.2 MIN) TOTAL WALL CLOCK TIME= 19994.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.87 TOTAL CPU TIME= 20083.6 ( 334.7 MIN) TOTAL WALL CLOCK TIME= 20083.6 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 16 ENERGY= -1794.5334593 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000941 -0.0003753 0.0009716 2 N 7.0 0.0004621 -0.0001963 -0.0003879 3 N 7.0 -0.0003766 -0.0001215 -0.0001068 4 C 6.0 -0.0006012 -0.0001649 -0.0000451 5 C 6.0 -0.0000806 0.0006239 0.0009947 6 C 6.0 0.0010230 0.0002545 -0.0002419 7 C 6.0 -0.0005762 -0.0007985 0.0010740 8 C 6.0 -0.0001123 -0.0007734 0.0016205 9 C 6.0 0.0005077 0.0005530 0.0000419 10 C 6.0 0.0004154 0.0037847 -0.0003392 11 C 6.0 0.0001936 0.0005949 -0.0024328 12 C 6.0 -0.0005021 -0.0000891 -0.0008833 13 C 6.0 -0.0002622 0.0004848 -0.0003287 14 C 6.0 0.0002018 0.0005309 -0.0018292 15 C 6.0 -0.0005374 -0.0007023 0.0008758 16 C 6.0 0.0003238 0.0001736 0.0003561 17 C 6.0 0.0004972 -0.0010837 0.0007995 18 C 6.0 -0.0003070 -0.0008007 0.0014983 19 C 6.0 0.0007192 0.0012611 -0.0014741 20 H 1.0 -0.0005371 0.0003166 -0.0000800 21 H 1.0 0.0002651 -0.0006060 -0.0000675 22 CL 17.0 0.0000604 0.0000958 0.0002508 23 CL 17.0 -0.0000332 -0.0000407 0.0000392 24 H 1.0 -0.0001836 0.0001274 0.0003752 25 H 1.0 0.0003915 -0.0003349 -0.0000373 26 H 1.0 0.0004355 -0.0000060 -0.0000777 27 H 1.0 -0.0009497 0.0005132 -0.0002757 28 H 1.0 -0.0002146 -0.0000919 -0.0005546 29 H 1.0 0.0001413 0.0002296 0.0003277 30 O 8.0 -0.0002695 -0.0033587 -0.0000635 MAXIMUM GRADIENT = 0.0037847 RMS GRADIENT = 0.0008328 NSERCH: 16 E= -1794.5334593392 GRAD. MAX= 0.0037847 R.M.S.= 0.0008328 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004193325 PREDICTED ENERGY CHANGE WAS -0.0004994032 RATIO= 0.840 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 597.070014 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06489430 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6928932774 1.9972411590 0.0121622934 N 7.0 1.1527051685 1.4601497450 -0.0091581824 N 7.0 -1.1527672311 -1.4598578891 0.0115763222 C 6.0 0.6580433888 0.1739781302 -0.0042016117 C 6.0 -0.6556867954 -0.1757146674 0.0017663175 C 6.0 2.9912307548 0.0926033929 -0.0100200157 C 6.0 -2.9915607221 -0.0912895050 0.0051042118 C 6.0 2.5374265184 1.4358236924 -0.0093069072 C 6.0 -2.5385429459 -1.4347720330 0.0162547627 C 6.0 1.8046894866 -0.7825480561 -0.0157735593 C 6.0 -1.8029260057 0.7786835271 0.0191862042 C 6.0 4.3650968171 -0.1548839747 0.0035905515 C 6.0 -4.3648947179 0.1546872292 0.0017363236 C 6.0 3.4228869951 2.5096627919 0.0020470839 C 6.0 -3.4240805707 -2.5081224962 0.0049187462 C 6.0 5.2635202294 0.9063243506 0.0024014682 C 6.0 -5.2647616090 -0.9053166066 -0.0107604197 C 6.0 4.7859259133 2.2225649872 -0.0019619733 C 6.0 -4.7880499374 -2.2231724332 0.0045012101 H 1.0 0.5523150201 2.2713406917 0.0014449398 H 1.0 -0.5484472237 -2.2681360922 0.0001440486 CL 17.0 4.9711747579 -1.7934522205 -0.0026860497 CL 17.0 -4.9725777007 1.7933361327 -0.0035364874 H 1.0 3.0679090454 3.5328000819 -0.0048530724 H 1.0 -3.0708978515 -3.5311435160 0.0170698338 H 1.0 6.3260099948 0.7077629994 0.0134905436 H 1.0 -6.3259075089 -0.7114883008 -0.0204148134 H 1.0 5.5004299025 3.0383781691 0.0040986598 H 1.0 -5.5001496440 -3.0408745815 -0.0093610559 O 8.0 1.6959497494 -1.9945647084 -0.0192993725 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8959199 * 3.4990385 2.9751402 * 2.4078294 * 2 N 2.8959199 * 0.0000000 3.7204943 1.3780248 * 2.4385351 * 3 N 3.4990385 3.7204943 0.0000000 2.4389966 * 1.3770291 * 4 C 2.9751402 * 1.3780248 * 2.4389966 * 0.0000000 1.3594880 * 5 C 2.4078294 * 2.4385351 * 1.3770291 * 1.3594880 * 0.0000000 6 C 5.0565952 2.2913664 * 4.4253047 2.3346132 * 3.6567938 7 C 2.4593795 * 4.4251674 2.2922004 * 3.6592436 2.3374015 * 8 C 4.2674648 1.3849350 * 4.6907289 2.2637052 * 3.5767515 9 C 3.5346647 4.6911119 1.3860106 * 3.5786394 2.2650789 * 10 C 4.4677840 2.3355558 * 3.0341468 1.4932761 * 2.5341677 * 11 C 1.2235355 * 3.0333076 2.3310581 * 2.5342821 * 1.4924266 * 12 C 6.4289159 3.5955468 5.6700833 3.7216201 5.0208272 13 C 3.2457211 5.6699435 3.5950822 5.0229787 3.7238943 14 C 5.1413895 2.5010655 * 6.0575405 3.6193676 4.8832383 15 C 4.8265271 6.0575862 2.5015530 * 4.8844122 3.6199641 16 C 7.0414405 4.1479702 6.8386875 4.6633455 6.0172935 17 C 4.6025656 6.8395404 4.1492786 6.0203438 4.6664812 18 C 6.4827516 3.7123607 6.9877391 4.6082673 5.9466720 19 C 5.2337314 6.9899657 3.7145632 5.9503226 4.6117801 20 H 2.2619031 * 1.0092629 * 4.1023470 2.1000334 * 2.7289830 * 21 H 4.4162591 4.0980631 1.0092804 * 2.7238870 * 2.0951683 * 22 CL 7.6667711 5.0166401 6.1330379 4.7406631 5.8547985 23 CL 3.2860544 6.1343406 5.0174148 5.8588578 4.7447588 24 H 5.0023464 2.8220390 * 6.5376610 4.1339010 5.2553108 25 H 5.6975396 6.5385410 2.8230266 * 5.2567463 4.1342933 26 H 8.1219188 5.2277798 7.7865713 5.6930734 7.0373831 27 H 5.3668517 7.7875404 5.2270891 7.0398781 5.6955200 28 H 7.2682824 4.6253315 8.0311404 5.6261500 6.9446505 29 H 6.3149247 8.0324154 4.6259903 6.9468443 5.6283288 30 O 5.2363882 3.4971802 2.8986295 * 2.4041746 * 2.9730210 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0565952 2.4593795 * 4.2674648 3.5346647 4.4677840 2 N 2.2913664 * 4.4251674 1.3849350 * 4.6911119 2.3355558 * 3 N 4.4253047 2.2922004 * 4.6907289 1.3860106 * 3.0341468 4 C 2.3346132 * 3.6592436 2.2637052 * 3.5786394 1.4932761 * 5 C 3.6567938 2.3374015 * 3.5767515 2.2650789 * 2.5341677 * 6 C 0.0000000 5.9856361 1.4178080 * 5.7368949 1.4743824 * 7 C 5.9856361 0.0000000 5.7360250 1.4178486 * 4.8458529 8 C 1.4178080 * 5.7360250 0.0000000 5.8315040 2.3362617 * 9 C 5.7368949 1.4178486 * 5.8315040 0.0000000 4.3920485 10 C 1.4743824 * 4.8458529 2.3362617 * 4.3920485 0.0000000 11 C 4.8430877 1.4730594 * 4.3899095 2.3324936 * 3.9311011 12 C 1.3960456 * 7.3569326 2.4229932 * 7.0212902 2.6362896 * 13 C 7.3563968 1.3951925 * 7.0202187 2.4211882 * 6.2403915 14 C 2.4553307 * 6.9217123 1.3918691 * 7.1482456 3.6684510 15 C 6.9224430 2.4552302 * 7.1480403 1.3915411 * 5.5061849 16 C 2.4136271 * 8.3151429 2.7770656 * 8.1457421 3.8491727 17 C 8.3160841 2.4146085 * 8.1458627 2.7772866 * 7.0705188 18 C 2.7852706 * 8.1143867 2.3821766 * 8.1868364 4.2330445 19 C 8.1166641 2.7878843 * 8.1884705 2.3836936 * 6.7483348 20 H 3.2703727 4.2592359 2.1538041 * 4.8258568 3.3007537 21 H 4.2547050 3.2722300 4.8209983 2.1575996 * 2.7828901 * 22 CL 2.7344904 * 8.1426393 4.0436861 7.5183023 3.3239626 23 CL 8.1433887 2.7342854 * 7.5185113 4.0429691 7.2502882 24 H 3.4410550 7.0605452 2.1630399 * 7.4906290 4.4964511 25 H 7.0626963 3.4407896 7.4916461 2.1629091 * 5.5970713 26 H 3.3911247 9.3517741 3.8579732 9.1198006 4.7606956 27 H 9.3517772 3.3916318 9.1197457 3.8559842 8.1309088 28 H 3.8696083 9.0503439 3.3686421 9.1996905 5.3158602 29 H 9.0510898 3.8721157 9.2001879 3.3691744 7.6459633 30 O 2.4564425 * 5.0592298 3.5321024 4.2714822 1.2168899 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2235355 * 6.4289159 3.2457211 5.1413895 4.8265271 2 N 3.0333076 3.5955468 5.6699435 2.5010655 * 6.0575862 3 N 2.3310581 * 5.6700833 3.5950822 6.0575405 2.5015530 * 4 C 2.5342821 * 3.7216201 5.0229787 3.6193676 4.8844122 5 C 1.4924266 * 5.0208272 3.7238943 4.8832383 3.6199641 6 C 4.8430877 1.3960456 * 7.3563968 2.4553307 * 6.9224430 7 C 1.4730594 * 7.3569326 1.3951925 * 6.9217123 2.4552302 * 8 C 4.3899095 2.4229932 * 7.0202187 1.3918691 * 7.1480403 9 C 2.3324936 * 7.0212902 2.4211882 * 7.1482456 1.3915411 * 10 C 3.9311011 2.6362896 * 6.2403915 3.6684510 5.5061849 11 C 0.0000000 6.2382928 2.6369224 * 5.5050617 3.6648928 12 C 6.2382928 0.0000000 8.7354788 2.8262291 * 8.1368924 13 C 2.6369224 * 8.7354788 0.0000000 8.1360589 2.8241277 * 14 C 5.5050617 2.8262291 * 8.1360589 0.0000000 8.4887657 15 C 3.6648928 8.1368924 2.8241277 * 8.4887657 0.0000000 16 C 7.0676189 1.3904421 * 9.6577085 2.4410295 * 9.3344984 17 C 3.8498129 9.6590646 1.3905124 * 9.3347462 2.4407661 * 18 C 6.7452361 2.4144133 * 9.3815591 1.3929524 * 9.4754239 19 C 4.2334761 9.3839178 2.4152194 * 9.4773003 1.3934164 * 20 H 2.7884584 * 4.5192782 5.3534263 2.8804481 * 6.2173147 21 H 3.2950249 5.3487159 4.5205472 6.2127982 2.8856340 * 22 CL 7.2460197 1.7470763 * 9.5371621 4.5731845 8.4256230 23 CL 3.3281719 9.5387514 1.7477061 * 8.4259707 4.5717022 24 H 5.5956027 3.9091919 8.1644511 1.0829898 * 8.8678504 25 H 4.4924789 8.1665982 3.9064064 8.8690929 1.0823390 * 26 H 8.1292474 2.1422974 * 10.7052078 3.4168841 10.2667550 27 H 4.7623043 10.7055106 2.1439034 * 10.2671960 3.4130830 28 H 7.6449627 3.3890861 10.2781472 2.1437651 * 10.5076428 29 H 5.3159479 10.2787255 3.3912449 10.5085288 2.1433832 * 30 O 4.4648089 3.2418043 6.4306735 4.8239852 5.1457787 16 C 17 C 18 C 19 C 20 H 1 O 7.0414405 4.6025656 6.4827516 5.2337314 2.2619031 * 2 N 4.1479702 6.8395404 3.7123607 6.9899657 1.0092629 * 3 N 6.8386875 4.1492786 6.9877391 3.7145632 4.1023470 4 C 4.6633455 6.0203438 4.6082673 5.9503226 2.1000334 * 5 C 6.0172935 4.6664812 5.9466720 4.6117801 2.7289830 * 6 C 2.4136271 * 8.3160841 2.7852706 * 8.1166641 3.2703727 7 C 8.3151429 2.4146085 * 8.1143867 2.7878843 * 4.2592359 8 C 2.7770656 * 8.1458627 2.3821766 * 8.1884705 2.1538041 * 9 C 8.1457421 2.7772866 * 8.1868364 2.3836936 * 4.8258568 10 C 3.8491727 7.0705188 4.2330445 6.7483348 3.3007537 11 C 7.0676189 3.8498129 6.7452361 4.2334761 2.7884584 * 12 C 1.3904421 * 9.6590646 2.4144133 * 9.3839178 4.5192782 13 C 9.6577085 1.3905124 * 9.3815591 2.4152194 * 5.3534263 14 C 2.4410295 * 9.3347462 1.3929524 * 9.4773003 2.8804481 * 15 C 9.3344984 2.4407661 * 9.4754239 1.3934164 * 6.2173147 16 C 0.0000000 10.6830209 1.4002160 * 10.5274792 4.9049694 17 C 10.6830209 0.0000000 10.5261598 1.4015102 * 6.6279470 18 C 1.4002160 * 10.5261598 0.0000000 10.5558342 4.2338932 19 C 10.5274792 1.4015102 * 10.5558342 0.0000000 6.9799825 20 H 4.9049694 6.6279470 4.2338932 6.9799825 0.0000000 21 H 6.6223991 4.9092787 6.9729432 4.2398434 4.6710308 22 CL 2.7155635 * 10.2743975 4.0202875 9.7686835 6.0040719 23 CL 10.2744599 2.7144337 * 9.7679390 4.0207532 5.5455345 24 H 3.4233223 9.4408853 2.1606264 * 9.7389629 2.8141664 * 25 H 9.4421322 3.4218094 9.7383368 2.1586008 * 6.8408142 26 H 1.0809413 * 11.7025040 2.1602599 * 11.4940329 5.9816782 27 H 11.7018235 1.0787461 * 11.4926869 2.1565750 * 7.4971789 28 H 2.1451766 * 11.4648287 1.0844832 * 11.5558095 5.0072142 29 H 11.4646023 2.1484919 * 11.5545316 1.0843961 * 8.0530787 30 O 4.5981722 7.0454267 5.2280432 6.4880721 4.4165914 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4162591 7.6667711 3.2860544 5.0023464 5.6975396 2 N 4.0980631 5.0166401 6.1343406 2.8220390 * 6.5385410 3 N 1.0092804 * 6.1330379 5.0174148 6.5376610 2.8230266 * 4 C 2.7238870 * 4.7406631 5.8588578 4.1339010 5.2567463 5 C 2.0951683 * 5.8547985 4.7447588 5.2553108 4.1342933 6 C 4.2547050 2.7344904 * 8.1433887 3.4410550 7.0626963 7 C 3.2722300 8.1426393 2.7342854 * 7.0605452 3.4407896 8 C 4.8209983 4.0436861 7.5185113 2.1630399 * 7.4916461 9 C 2.1575996 * 7.5183023 4.0429691 7.4906290 2.1629091 * 10 C 2.7828901 * 3.3239626 7.2502882 4.4964511 5.5970713 11 C 3.2950249 7.2460197 3.3281719 5.5956027 4.4924789 12 C 5.3487159 1.7470763 * 9.5387514 3.9091919 8.1665982 13 C 4.5205472 9.5371621 1.7477061 * 8.1644511 3.9064064 14 C 6.2127982 4.5731845 8.4259707 1.0829898 * 8.8690929 15 C 2.8856340 * 8.4256230 4.5717022 8.8678504 1.0823390 * 16 C 6.6223991 2.7155635 * 10.2744599 3.4233223 9.4421322 17 C 4.9092787 10.2743975 2.7144337 * 9.4408853 3.4218094 18 C 6.9729432 4.0202875 9.7679390 2.1606264 * 9.7383368 19 C 4.2398434 9.7686835 4.0207532 9.7389629 2.1586008 * 20 H 4.6710308 6.0040719 5.5455345 2.8141664 * 6.8408142 21 H 0.0000000 5.5399964 6.0057057 6.8358553 2.8210337 * 22 CL 5.5399964 0.0000000 10.5708687 5.6560931 8.2276906 23 CL 6.0057057 10.5708687 0.0000000 8.2264916 5.6539273 24 H 6.8358553 5.6560931 8.2264916 0.0000000 9.3586714 25 H 2.8210337 * 8.2276906 5.6539273 9.3586714 0.0000000 26 H 7.4909489 2.8446296 * 11.3506318 4.3123535 10.3087448 27 H 5.9835293 11.3487897 2.8470918 * 10.3081529 4.3066168 28 H 8.0466157 4.8607347 10.5467567 2.4822753 * 10.7993723 29 H 5.0116436 10.5453659 4.8629167 10.7992985 2.4783717 * 30 O 2.2610920 * 3.2814358 7.6692698 5.6951069 5.0085161 26 H 27 H 28 H 29 H 30 O 1 O 8.1219188 5.3668517 7.2682824 6.3149247 5.2363882 2 N 5.2277798 7.7875404 4.6253315 8.0324154 3.4971802 3 N 7.7865713 5.2270891 8.0311404 4.6259903 2.8986295 * 4 C 5.6930734 7.0398781 5.6261500 6.9468443 2.4041746 * 5 C 7.0373831 5.6955200 6.9446505 5.6283288 2.9730210 * 6 C 3.3911247 9.3517772 3.8696083 9.0510898 2.4564425 * 7 C 9.3517741 3.3916318 9.0503439 3.8721157 5.0592298 8 C 3.8579732 9.1197457 3.3686421 9.2001879 3.5321024 9 C 9.1198006 3.8559842 9.1996905 3.3691744 4.2714822 10 C 4.7606956 8.1309088 5.3158602 7.6459633 1.2168899 * 11 C 8.1292474 4.7623043 7.6449627 5.3159479 4.4648089 12 C 2.1422974 * 10.7055106 3.3890861 10.2787255 3.2418043 13 C 10.7052078 2.1439034 * 10.2781472 3.3912449 6.4306735 14 C 3.4168841 10.2671960 2.1437651 * 10.5085288 4.8239852 15 C 10.2667550 3.4130830 10.5076428 2.1433832 * 5.1457787 16 C 1.0809413 * 11.7018235 2.1451766 * 11.4646023 4.5981722 17 C 11.7025040 1.0787461 * 11.4648287 2.1484919 * 7.0454267 18 C 2.1602599 * 11.4926869 1.0844832 * 11.5545316 5.2280432 19 C 11.4940329 2.1565750 * 11.5558095 1.0843961 * 6.4880721 20 H 5.9816782 7.4971789 5.0072142 8.0530787 4.4165914 21 H 7.4909489 5.9835293 8.0466157 5.0116436 2.2610920 * 22 CL 2.8446296 * 11.3487897 4.8607347 10.5453659 3.2814358 23 CL 11.3506318 2.8470918 * 10.5467567 4.8629167 7.6692698 24 H 4.3123535 10.3081529 2.4822753 * 10.7992985 5.6951069 25 H 10.3087448 4.3066168 10.7993723 2.4783717 * 5.0085161 26 H 0.0000000 12.7313173 2.4725367 * 12.4060815 5.3610734 27 H 12.7313173 0.0000000 12.4066255 2.4714447 * 8.1238218 28 H 2.4725367 * 12.4066255 0.0000000 12.5686215 6.3091307 29 H 12.4060815 2.4714447 * 12.5686215 0.0000000 7.2717749 30 O 5.3610734 8.1238218 6.3091307 7.2717749 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 20083.7 ( 334.7 MIN) TOTAL WALL CLOCK TIME= 20083.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 20084.8 ( 334.7 MIN) TOTAL WALL CLOCK TIME= 20084.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5328905843 -1794.5328905843 0.027264522 0.003489368 1561623761 57208082 2 1 0 -1794.5336877705 -0.0007971861 0.005359480 0.001620737 1561631865 57207719 3 2 0 -1794.5335918937 0.0000958767 0.004080890 0.003838290 1561635638 57206880 4 3 0 -1794.5337232708 -0.0001313770 0.000601020 0.000444354 1561631868 57207574 5 4 0 -1794.5337252864 -0.0000020156 0.000242497 0.000238061 1561632403 57207510 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5331550847 0.0005702016 0.018128481 0.003502078 1561632525 57207475 7 6 0 -1794.5332541642 -0.0000990795 0.001182089 0.000364710 1561621704 57208607 8 7 0 -1794.5332490075 0.0000051567 0.000761541 0.000759729 1561622080 57208571 9 8 0 -1794.5332572399 -0.0000082324 0.000214040 0.000353440 1561621649 57208568 10 9 0 -1794.5332580721 -0.0000008322 0.000068382 0.000124202 1561621667 57208549 11 10 0 -1794.5332581956 -0.0000001235 0.000022904 0.000018168 1561621745 57208557 12 11 0 -1794.5332582064 -0.0000000108 0.000011373 0.000007049 1561621731 57208559 13 12 0 -1794.5332582072 -0.0000000008 0.000003831 0.000003502 1561621724 57208558 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 939.2 SECONDS ( 72.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.9, LAST ITERATION= 79.3 TIME TO SOLVE SCF EQUATIONS= 13.6 SECONDS ( 1.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5332582072 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7760419981 TOTAL ELECTRON NUMBER = 167.9988514747 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 956.59 TOTAL CPU TIME= 21041.4 ( 350.7 MIN) TOTAL WALL CLOCK TIME= 21041.4 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.95 TOTAL CPU TIME= 21042.3 ( 350.7 MIN) TOTAL WALL CLOCK TIME= 21042.3 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.14 TOTAL CPU TIME= 21188.5 ( 353.1 MIN) TOTAL WALL CLOCK TIME= 21188.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.64 TOTAL CPU TIME= 21277.1 ( 354.6 MIN) TOTAL WALL CLOCK TIME= 21277.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 17 ENERGY= -1794.5332582 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0003671 0.0002905 -0.0012389 2 N 7.0 -0.0017934 0.0016899 -0.0000777 3 N 7.0 0.0016053 -0.0008073 -0.0001069 4 C 6.0 0.0026105 -0.0000593 0.0011997 5 C 6.0 -0.0010727 -0.0009885 -0.0023789 6 C 6.0 -0.0019768 -0.0005409 -0.0001422 7 C 6.0 0.0005854 0.0016194 -0.0031947 8 C 6.0 0.0003930 0.0010814 -0.0011090 9 C 6.0 -0.0012409 -0.0005916 0.0027932 10 C 6.0 -0.0013299 -0.0098785 -0.0012236 11 C 6.0 0.0003935 -0.0005801 0.0042993 12 C 6.0 0.0010088 -0.0000112 0.0017873 13 C 6.0 0.0003610 -0.0008571 0.0011137 14 C 6.0 -0.0005389 -0.0011342 0.0018870 15 C 6.0 0.0012455 0.0014109 -0.0024369 16 C 6.0 -0.0010172 -0.0006855 -0.0006961 17 C 6.0 -0.0007033 0.0026557 -0.0016087 18 C 6.0 0.0013530 0.0017601 -0.0013432 19 C 6.0 -0.0023376 -0.0030129 0.0026692 20 H 1.0 0.0012961 -0.0008068 0.0000060 21 H 1.0 -0.0005754 0.0013877 -0.0000580 22 CL 17.0 -0.0002504 -0.0000753 -0.0003835 23 CL 17.0 0.0000893 0.0001514 -0.0000152 24 H 1.0 0.0003671 -0.0001806 -0.0004250 25 H 1.0 -0.0007619 0.0005475 0.0004361 26 H 1.0 -0.0007146 0.0002450 0.0003394 27 H 1.0 0.0020378 -0.0011566 -0.0000111 28 H 1.0 0.0001674 0.0002190 0.0002635 29 H 1.0 0.0000474 -0.0004085 -0.0005879 30 O 8.0 0.0011188 0.0087167 0.0002430 MAXIMUM GRADIENT = 0.0098785 RMS GRADIENT = 0.0019103 NSERCH: 17 E= -1794.5332582072 GRAD. MAX= 0.0098785 R.M.S.= 0.0019103 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0002011320 PREDICTED ENERGY CHANGE WAS -0.0003618207 RATIO= -0.556 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 86.362598 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01497907 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6938921829 1.9963464899 0.0108948258 N 7.0 1.1531228017 1.4596484170 -0.0099144599 N 7.0 -1.1529863353 -1.4595563208 0.0075994853 C 6.0 0.6560893460 0.1748294458 -0.0089374772 C 6.0 -0.6563249191 -0.1744386183 0.0128487360 C 6.0 2.9937820053 0.0941120748 -0.0071069393 C 6.0 -2.9934224384 -0.0940628022 0.0120239387 C 6.0 2.5372923804 1.4361274949 -0.0052273662 C 6.0 -2.5371175026 -1.4361843158 0.0084045734 C 6.0 1.8056692398 -0.7775087531 -0.0175629246 C 6.0 -1.8056525160 0.7782132525 0.0154195409 C 6.0 4.3667644196 -0.1551234824 0.0024292140 C 6.0 -4.3665662122 0.1549149227 -0.0000838499 C 6.0 3.4222843135 2.5109761312 -0.0026900520 C 6.0 -3.4221842054 -2.5110852725 0.0076435416 C 6.0 5.2667317540 0.9056020364 0.0003973310 C 6.0 -5.2666145013 -0.9056272616 -0.0078392094 C 6.0 4.7839007470 2.2193742759 -0.0010072806 C 6.0 -4.7837179568 -2.2192776727 0.0011131629 H 1.0 0.5485869284 2.2700339860 0.0012719985 H 1.0 -0.5485524597 -2.2701000886 0.0005463197 CL 17.0 4.9732539985 -1.7932956614 -0.0015834195 CL 17.0 -4.9734878404 1.7929453112 -0.0037586261 H 1.0 3.0667663027 3.5342112493 -0.0030796267 H 1.0 -3.0666368108 -3.5343281445 0.0181437875 H 1.0 6.3301622143 0.7074435341 0.0138715877 H 1.0 -6.3303434622 -0.7076409075 -0.0200606099 H 1.0 5.4982676902 3.0351216030 0.0044888774 H 1.0 -5.4979742195 -3.0351216296 -0.0092180067 O 8.0 1.6939694219 -1.9965492939 -0.0188670720 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8972353 * 3.4979786 2.9733367 * 2.4060045 * 2 N 2.8972353 * 0.0000000 3.7202422 1.3776077 * 2.4382083 * 3 N 3.4979786 3.7202422 0.0000000 2.4380823 * 1.3777618 * 4 C 2.9733367 * 1.3776077 * 2.4380823 * 0.0000000 1.3582688 * 5 C 2.4060045 * 2.4382083 * 1.3777618 * 1.3582688 * 0.0000000 6 C 5.0589632 2.2918821 * 4.4282942 2.3390865 * 3.6600271 7 C 2.4614206 * 4.4281302 2.2916800 * 3.6594643 2.3384794 * 8 C 4.2681411 1.3843773 * 4.6907682 2.2649087 * 3.5767921 9 C 3.5345867 4.6908481 1.3843287 * 3.5766236 2.2648185 * 10 C 4.4656481 2.3303964 * 3.0363572 1.4928350 * 2.5349623 * 11 C 1.2232577 * 3.0363378 2.3310184 * 2.5347265 * 1.4928182 * 12 C 6.4312093 3.5965446 5.6717916 3.7253332 5.0231373 13 C 3.2456397 5.6718068 3.5963415 5.0227028 3.7248532 14 C 5.1420123 2.5008871 * 6.0579151 3.6206981 4.8833131 15 C 4.8274160 6.0580912 2.5009942 * 4.8833112 3.6207627 16 C 7.0455744 4.1507653 6.8415500 4.6682051 6.0207344 17 C 4.6028412 6.8416051 4.1507846 6.0204492 4.6679583 18 C 6.4816421 3.7094220 6.9843563 4.6064144 5.9436174 19 C 5.2267204 6.9843179 3.7093707 5.9433453 4.6061782 20 H 2.2591392 * 1.0110952 * 4.0994189 2.0979855 * 2.7253244 * 21 H 4.4175193 4.0996136 1.0111238 * 2.7256068 * 2.0984669 * 22 CL 7.6689231 5.0174811 6.1353310 4.7446266 5.8577355 23 CL 3.2859298 6.1356730 5.0174822 5.8575136 4.7443409 24 H 5.0029084 2.8223907 * 6.5379003 4.1348330 5.2550686 25 H 5.6984947 6.5381160 2.8225604 * 5.2552139 4.1350319 26 H 8.1269138 5.2314544 7.7905995 5.6990614 7.0419258 27 H 5.3674190 7.7909892 5.2317462 7.0419543 5.6991117 28 H 7.2667915 4.6219701 8.0275351 5.6238903 6.9412072 29 H 6.3077029 8.0274560 4.6218620 6.9409138 5.6236609 30 O 5.2365741 3.4982707 2.8972779 * 2.4066947 * 2.9740506 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0589632 2.4614206 * 4.2681411 3.5345867 4.4656481 2 N 2.2918821 * 4.4281302 1.3843773 * 4.6908481 2.3303964 * 3 N 4.4282942 2.2916800 * 4.6907682 1.3843287 * 3.0363572 4 C 2.3390865 * 3.6594643 2.2649087 * 3.5766236 1.4928350 * 5 C 3.6600271 2.3384794 * 3.5767921 2.2648185 * 2.5349623 * 6 C 0.0000000 5.9901914 1.4175301 * 5.7387191 1.4735821 * 7 C 5.9901914 0.0000000 5.7385178 1.4175745 * 4.8476030 8 C 1.4175301 * 5.7385178 0.0000000 5.8309516 2.3314395 * 9 C 5.7387191 1.4175745 * 5.8309516 0.0000000 4.3925305 10 C 1.4735821 * 4.8476030 2.3314395 * 4.3925305 0.0000000 11 C 4.8479969 1.4736602 * 4.3925446 2.3320907 * 3.9323026 12 C 1.3954533 * 7.3604464 2.4246868 * 7.0217333 2.6357108 * 13 C 7.3606027 1.3955860 * 7.0217374 2.4245724 * 6.2422920 14 C 2.4545602 * 6.9244305 1.3923063 * 7.1480535 3.6643960 15 C 6.9247306 2.4547614 * 7.1481477 1.3923921 * 5.5078466 16 C 2.4134773 * 8.3204334 2.7805266 * 8.1476433 3.8486541 17 C 8.3206748 2.4138006 * 8.1476859 2.7806310 * 7.0734508 18 C 2.7787230 * 8.1141184 2.3792315 * 8.1829399 4.2250970 19 C 8.1142680 2.7788155 * 8.1828613 2.3791809 * 6.7452998 20 H 3.2731766 4.2585091 2.1564767 * 4.8226214 3.2966843 21 H 4.2588368 3.2730199 4.8227165 2.1563553 * 2.7875646 * 22 CL 2.7350773 * 8.1458892 4.0451324 7.5188635 3.3265104 23 CL 8.1463755 2.7352710 * 7.5192513 4.0451609 7.2501307 24 H 3.4408757 7.0633199 2.1638629 * 7.4905592 4.4923830 25 H 7.0636317 3.4410498 7.4906607 2.1639531 * 5.5982760 26 H 3.3923515 9.3579724 3.8622800 9.1227090 4.7620487 27 H 9.3585411 3.3930148 9.1230986 3.8626609 8.1363131 28 H 3.8629160 9.0498980 3.3651525 9.1956515 5.3077227 29 H 9.0499741 3.8630374 9.1955203 3.3650533 7.6446120 30 O 2.4618115 * 5.0588587 3.5347772 4.2681201 1.2241480 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2232577 * 6.4312093 3.2456397 5.1420123 4.8274160 2 N 3.0363378 3.5965446 5.6718068 2.5008871 * 6.0580912 3 N 2.3310184 * 5.6717916 3.5963415 6.0579151 2.5009942 * 4 C 2.5347265 * 3.7253332 5.0227028 3.6206981 4.8833112 5 C 1.4928182 * 5.0231373 3.7248532 4.8833131 3.6207627 6 C 4.8479969 1.3954533 * 7.3606027 2.4545602 * 6.9247306 7 C 1.4736602 * 7.3604464 1.3955860 * 6.9244305 2.4547614 * 8 C 4.3925446 2.4246868 * 7.0217374 1.3923063 * 7.1481477 9 C 2.3320907 * 7.0217333 2.4245724 * 7.1480535 1.3923921 * 10 C 3.9323026 2.6357108 * 6.2422920 3.6643960 5.5078466 11 C 0.0000000 6.2425970 2.6357200 * 5.5076418 3.6650675 12 C 6.2425970 0.0000000 8.7388325 2.8284547 * 8.1374630 13 C 2.6357200 * 8.7388325 0.0000000 8.1373966 2.8283342 * 14 C 5.5076418 2.8284547 * 8.1373966 0.0000000 8.4892848 15 C 3.6650675 8.1374630 2.8283342 * 8.4892848 0.0000000 16 C 7.0735474 1.3910730 * 9.6625028 2.4452447 * 9.3365446 17 C 3.8489112 9.6625747 1.3910057 * 9.3364966 2.4453340 * 18 C 6.7453263 2.4108617 * 9.3804605 1.3924919 * 9.4719139 19 C 4.2254030 9.3804084 2.4105617 * 9.4717363 1.3924685 * 20 H 2.7871442 * 4.5232587 5.3509308 2.8837832 * 6.2149952 21 H 3.2973832 5.3510251 4.5230440 6.2150016 2.8837274 * 22 CL 7.2502773 1.7468411 * 9.5408474 4.5751791 8.4260720 23 CL 3.3264440 9.5412432 1.7468574 * 8.4264203 4.5750795 24 H 5.5978864 3.9116769 8.1654201 1.0832374 * 8.8686078 25 H 4.4931172 8.1654593 3.9116062 8.8686095 1.0833052 * 26 H 8.1361227 2.1445474 * 10.7109982 3.4218062 10.2697238 27 H 4.7625465 10.7113911 2.1449528 * 10.2700314 3.4220709 28 H 7.6446717 3.3849620 10.2766998 2.1411415 * 10.5040413 29 H 5.3080476 10.2765555 3.3847453 10.5038210 2.1409817 * 30 O 4.4663001 3.2457874 6.4311152 4.8275376 5.1420305 16 C 17 C 18 C 19 C 20 H 1 O 7.0455744 4.6028412 6.4816421 5.2267204 2.2591392 * 2 N 4.1507653 6.8416051 3.7094220 6.9843179 1.0110952 * 3 N 6.8415500 4.1507846 6.9843563 3.7093707 4.0994189 4 C 4.6682051 6.0204492 4.6064144 5.9433453 2.0979855 * 5 C 6.0207344 4.6679583 5.9436174 4.6061782 2.7253244 * 6 C 2.4134773 * 8.3206748 2.7787230 * 8.1142680 3.2731766 7 C 8.3204334 2.4138006 * 8.1141184 2.7788155 * 4.2585091 8 C 2.7805266 * 8.1476859 2.3792315 * 8.1828613 2.1564767 * 9 C 8.1476433 2.7806310 * 8.1829399 2.3791809 * 4.8226214 10 C 3.8486541 7.0734508 4.2250970 6.7452998 3.2966843 11 C 7.0735474 3.8489112 6.7453263 4.2254030 2.7871442 * 12 C 1.3910730 * 9.6625747 2.4108617 * 9.3804084 4.5232587 13 C 9.6625028 1.3910057 * 9.3804605 2.4105617 * 5.3509308 14 C 2.4452447 * 9.3364966 1.3924919 * 9.4717363 2.8837832 * 15 C 9.3365446 2.4453340 * 9.4719139 1.3924685 * 6.2149952 16 C 0.0000000 10.6879373 1.3996876 * 10.5250374 4.9114729 17 C 10.6879373 0.0000000 10.5251384 1.3996237 * 6.6258188 18 C 1.3996876 * 10.5251384 0.0000000 10.5470832 4.2356174 19 C 10.5250374 1.3996237 * 10.5470832 0.0000000 6.9704659 20 H 4.9114729 6.6258188 4.2356174 6.9704659 0.0000000 21 H 6.6259048 4.9114118 6.9706843 4.2354705 4.6708171 22 CL 2.7148079 * 10.2782733 4.0171352 9.7662669 6.0073567 23 CL 10.2785939 2.7144491 * 9.7667027 4.0167113 5.5426482 24 H 3.4277466 9.4423209 2.1627185 * 9.7330753 2.8176924 * 25 H 9.4423687 3.4279214 9.7332625 2.1628720 * 6.8381830 26 H 1.0818192 * 11.7084456 2.1626559 * 11.4927887 5.9890283 27 H 11.7087627 1.0820662 * 11.4932243 2.1627632 * 7.4957779 28 H 2.1420736 * 11.4635222 1.0843404 * 11.5467724 5.0084637 29 H 11.4633455 2.1420260 * 11.5467202 1.0843754 * 8.0439846 30 O 4.6029864 7.0455632 5.2270456 6.4815462 4.4176962 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4175193 7.6689231 3.2859298 5.0029084 5.6984947 2 N 4.0996136 5.0174811 6.1356730 2.8223907 * 6.5381160 3 N 1.0111238 * 6.1353310 5.0174822 6.5379003 2.8225604 * 4 C 2.7256068 * 4.7446266 5.8575136 4.1348330 5.2552139 5 C 2.0984669 * 5.8577355 4.7443409 5.2550686 4.1350319 6 C 4.2588368 2.7350773 * 8.1463755 3.4408757 7.0636317 7 C 3.2730199 8.1458892 2.7352710 * 7.0633199 3.4410498 8 C 4.8227165 4.0451324 7.5192513 2.1638629 * 7.4906607 9 C 2.1563553 * 7.5188635 4.0451609 7.4905592 2.1639531 * 10 C 2.7875646 * 3.3265104 7.2501307 4.4923830 5.5982760 11 C 3.2973832 7.2502773 3.3264440 5.5978864 4.4931172 12 C 5.3510251 1.7468411 * 9.5412432 3.9116769 8.1654593 13 C 4.5230440 9.5408474 1.7468574 * 8.1654201 3.9116062 14 C 6.2150016 4.5751791 8.4264203 1.0832374 * 8.8686095 15 C 2.8837274 * 8.4260720 4.5750795 8.8686078 1.0833052 * 16 C 6.6259048 2.7148079 * 10.2785939 3.4277466 9.4423687 17 C 4.9114118 10.2782733 2.7144491 * 9.4423209 3.4279214 18 C 6.9706843 4.0171352 9.7667027 2.1627185 * 9.7332625 19 C 4.2354705 9.7662669 4.0167113 9.7330753 2.1628720 * 20 H 4.6708171 6.0073567 5.5426482 2.8176924 * 6.8381830 21 H 0.0000000 5.5423545 6.0073629 6.8381703 2.8176819 * 22 CL 5.5423545 0.0000000 10.5734953 5.6583591 8.2262645 23 CL 6.0073629 10.5734953 0.0000000 8.2266454 5.6583039 24 H 6.8381703 5.6583591 8.2266454 0.0000000 9.3585968 25 H 2.8176819 * 8.2262645 5.6583039 9.3585968 0.0000000 26 H 7.4955093 2.8451951 * 11.3556651 4.3174826 10.3098243 27 H 5.9892245 11.3556287 2.8450403 * 10.3101537 4.3178005 28 H 8.0442170 4.8568806 10.5451759 2.4822060 * 10.7942321 29 H 5.0082062 10.5446105 4.8564747 10.7940239 2.4822082 * 30 O 2.2592280 * 3.2856229 7.6691254 5.6986080 5.0029497 26 H 27 H 28 H 29 H 30 O 1 O 8.1269138 5.3674190 7.2667915 6.3077029 5.2365741 2 N 5.2314544 7.7909892 4.6219701 8.0274560 3.4982707 3 N 7.7905995 5.2317462 8.0275351 4.6218620 2.8972779 * 4 C 5.6990614 7.0419543 5.6238903 6.9409138 2.4066947 * 5 C 7.0419258 5.6991117 6.9412072 5.6236609 2.9740506 * 6 C 3.3923515 9.3585411 3.8629160 9.0499741 2.4618115 * 7 C 9.3579724 3.3930148 9.0498980 3.8630374 5.0588587 8 C 3.8622800 9.1230986 3.3651525 9.1955203 3.5347772 9 C 9.1227090 3.8626609 9.1956515 3.3650533 4.2681201 10 C 4.7620487 8.1363131 5.3077227 7.6446120 1.2241480 * 11 C 8.1361227 4.7625465 7.6446717 5.3080476 4.4663001 12 C 2.1445474 * 10.7113911 3.3849620 10.2765555 3.2457874 13 C 10.7109982 2.1449528 * 10.2766998 3.3847453 6.4311152 14 C 3.4218062 10.2700314 2.1411415 * 10.5038210 4.8275376 15 C 10.2697238 3.4220709 10.5040413 2.1409817 * 5.1420305 16 C 1.0818192 * 11.7087627 2.1420736 * 11.4633455 4.6029864 17 C 11.7084456 1.0820662 * 11.4635222 2.1420260 * 7.0455632 18 C 2.1626559 * 11.4932243 1.0843404 * 11.5467202 5.2270456 19 C 11.4927887 2.1627632 * 11.5467724 1.0843754 * 6.4815462 20 H 5.9890283 7.4957779 5.0084637 8.0439846 4.4176962 21 H 7.4955093 5.9892245 8.0442170 5.0082062 2.2592280 * 22 CL 2.8451951 * 11.3556287 4.8568806 10.5446105 3.2856229 23 CL 11.3556651 2.8450403 * 10.5451759 4.8564747 7.6691254 24 H 4.3174826 10.3101537 2.4822060 * 10.7940239 5.6986080 25 H 10.3098243 4.3178005 10.7942321 2.4822082 * 5.0029497 26 H 0.0000000 12.7393885 2.4718863 * 12.4061331 5.3672090 27 H 12.7393885 0.0000000 12.4066480 2.4718662 * 8.1271695 28 H 2.4718863 * 12.4066480 0.0000000 12.5604688 6.3080062 29 H 12.4061331 2.4718662 * 12.5604688 0.0000000 7.2665521 30 O 5.3672090 8.1271695 6.3080062 7.2665521 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 21277.2 ( 354.6 MIN) TOTAL WALL CLOCK TIME= 21277.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 21278.3 ( 354.6 MIN) TOTAL WALL CLOCK TIME= 21278.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5334158632 -1794.5334158632 0.026819892 0.003620741 1561965509 57211300 2 1 0 -1794.5338738520 -0.0004579888 0.004506729 0.001342703 1561976023 57209600 3 2 0 -1794.5338037041 0.0000701479 0.003458070 0.003068516 1561973036 57210171 4 3 0 -1794.5339008384 -0.0000971343 0.000396410 0.000481288 1561975873 57209709 5 4 0 -1794.5339036397 -0.0000028013 0.000136967 0.000133001 1561975740 57209743 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333872220 0.0005164177 0.018161078 0.003569986 1561975574 57209766 7 6 0 -1794.5334861022 -0.0000988803 0.001316584 0.000325667 1561968359 57210687 8 7 0 -1794.5334803987 0.0000057035 0.000763222 0.000793286 1561968264 57210743 9 8 0 -1794.5334893207 -0.0000089220 0.000238660 0.000355168 1561968557 57210657 10 9 0 -1794.5334902193 -0.0000008987 0.000070598 0.000119648 1561968613 57210666 11 10 0 -1794.5334903319 -0.0000001126 0.000037836 0.000021993 1561968508 57210662 12 11 0 -1794.5334903447 -0.0000000127 0.000013986 0.000008469 1561968558 57210655 13 12 0 -1794.5334903455 -0.0000000009 0.000005611 0.000003665 1561968559 57210656 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 938.1 SECONDS ( 72.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.2, LAST ITERATION= 82.8 TIME TO SOLVE SCF EQUATIONS= 13.8 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334903455 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7713463788 TOTAL ELECTRON NUMBER = 167.9988829110 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 955.64 TOTAL CPU TIME= 22233.9 ( 370.6 MIN) TOTAL WALL CLOCK TIME= 22233.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.01 TOTAL CPU TIME= 22234.9 ( 370.6 MIN) TOTAL WALL CLOCK TIME= 22234.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.16 TOTAL CPU TIME= 22380.1 ( 373.0 MIN) TOTAL WALL CLOCK TIME= 22380.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 85.87 TOTAL CPU TIME= 22466.0 ( 374.4 MIN) TOTAL WALL CLOCK TIME= 22466.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 18 ENERGY= -1794.5334903 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0001040 -0.0001512 -0.0003489 2 N 7.0 0.0002022 -0.0003093 -0.0002027 3 N 7.0 -0.0001626 0.0001992 -0.0005165 4 C 6.0 -0.0005296 -0.0001617 -0.0002608 5 C 6.0 0.0002772 0.0003362 0.0012253 6 C 6.0 0.0001705 -0.0000031 0.0000658 7 C 6.0 0.0001947 -0.0000036 0.0005335 8 C 6.0 0.0000796 -0.0000557 0.0002991 9 C 6.0 -0.0001019 -0.0000226 -0.0004403 10 C 6.0 0.0003508 0.0013366 -0.0014955 11 C 6.0 -0.0002367 0.0000272 0.0004806 12 C 6.0 -0.0001961 -0.0000098 0.0014546 13 C 6.0 0.0001521 -0.0000612 -0.0003754 14 C 6.0 0.0000256 0.0001199 0.0001687 15 C 6.0 -0.0001009 -0.0001928 -0.0004960 16 C 6.0 0.0002620 0.0001605 -0.0011603 17 C 6.0 -0.0001415 -0.0001367 -0.0001692 18 C 6.0 -0.0002129 -0.0001410 -0.0003802 19 C 6.0 0.0002539 0.0002822 0.0010191 20 H 1.0 -0.0000387 0.0000505 0.0000279 21 H 1.0 -0.0000044 -0.0001151 -0.0000098 22 CL 17.0 -0.0000338 0.0000241 -0.0002583 23 CL 17.0 0.0000100 -0.0000628 0.0000261 24 H 1.0 0.0000024 -0.0000064 -0.0000341 25 H 1.0 0.0000225 -0.0000345 0.0003969 26 H 1.0 -0.0000233 -0.0000386 0.0004394 27 H 1.0 -0.0001616 0.0000428 -0.0001051 28 H 1.0 0.0000241 -0.0000234 0.0001749 29 H 1.0 -0.0000221 0.0000064 -0.0004410 30 O 8.0 -0.0001655 -0.0010562 0.0003822 MAXIMUM GRADIENT = 0.0014955 RMS GRADIENT = 0.0004135 NSERCH: 18 E= -1794.5334903455 GRAD. MAX= 0.0014955 R.M.S.= 0.0004135 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002321383 PREDICTED ENERGY CHANGE WAS -0.0002883059 RATIO= 0.805 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 644.059227 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04553699 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6944987783 1.9972573279 0.0163872432 N 7.0 1.1529023242 1.4600434452 -0.0081849011 N 7.0 -1.1527451467 -1.4598188333 0.0134975989 C 6.0 0.6565634170 0.1749209345 -0.0079826746 C 6.0 -0.6561373601 -0.1749803218 0.0009303999 C 6.0 2.9931957799 0.0936929947 -0.0076689152 C 6.0 -2.9937783596 -0.0938175191 0.0091490528 C 6.0 2.5370890354 1.4360854452 -0.0068910381 C 6.0 -2.5370102519 -1.4358958432 0.0120757391 C 6.0 1.8053000047 -0.7789523588 -0.0031801397 C 6.0 -1.8054094832 0.7781695086 0.0082661739 C 6.0 4.3668034091 -0.1553822621 -0.0140023993 C 6.0 -4.3670243872 0.1555415177 0.0049529132 C 6.0 3.4223246151 2.5105838764 -0.0060540551 C 6.0 -3.4219561898 -2.5105440245 0.0161403240 C 6.0 5.2661049760 0.9053602245 0.0140595338 C 6.0 -5.2659965847 -0.9057521264 -0.0066405500 C 6.0 4.7839915508 2.2194571897 0.0059920778 C 6.0 -4.7835426847 -2.2198255734 -0.0113714671 H 1.0 0.5478629625 2.2704021987 0.0008857265 H 1.0 -0.5480248164 -2.2703070803 0.0001866694 CL 17.0 4.9738315389 -1.7934899804 0.0017615869 CL 17.0 -4.9739362268 1.7937333933 -0.0041650170 H 1.0 3.0663427667 3.5337988916 -0.0017864696 H 1.0 -3.0658879903 -3.5336905198 0.0153178069 H 1.0 6.3300294461 0.7078168447 0.0101840292 H 1.0 -6.3294569273 -0.7075643658 -0.0207870311 H 1.0 5.4981805899 3.0353694921 -0.0008275639 H 1.0 -5.4981685634 -3.0354605053 -0.0049017888 O 8.0 1.6942213346 -1.9967519711 -0.0251828644 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8977397 * 3.4992686 2.9747264 * 2.4077063 * 2 N 2.8977397 * 0.0000000 3.7204941 1.3776401 * 2.4384443 * 3 N 3.4992686 3.7204941 0.0000000 2.4385309 * 1.3775294 * 4 C 2.9747264 * 1.3776401 * 2.4385309 * 0.0000000 1.3585631 * 5 C 2.4077063 * 2.4384443 * 1.3775294 * 1.3585631 * 0.0000000 6 C 5.0595075 2.2920719 * 4.4274906 2.3380438 * 3.6592201 7 C 2.4618639 * 4.4282892 2.2924619 * 3.6602608 2.3390640 * 8 C 4.2686990 1.3843946 * 4.6905814 2.2642689 * 3.5766309 9 C 3.5350226 4.6906641 1.3844725 * 3.5768765 2.2644458 * 10 C 4.4672491 2.3321128 * 3.0354388 1.4931487 * 2.5344571 * 11 C 1.2241496 * 3.0359235 2.3312207 * 2.5348537 * 1.4931091 * 12 C 6.4322753 3.5970536 5.6716600 3.7249184 5.0230012 13 C 3.2456804 5.6719916 3.5973675 5.0236418 3.7255796 14 C 5.1425567 2.5007833 * 6.0577012 3.6200497 4.8832526 15 C 4.8274613 6.0576800 2.5006697 * 4.8833007 3.6200612 16 C 7.0457256 4.1504945 6.8407389 4.6671084 6.0199886 17 C 4.6025635 6.8409980 4.1504497 6.0203466 4.6674283 18 C 6.4823081 3.7096791 6.9844091 4.6060815 5.9437664 19 C 5.2274995 6.9844703 3.7095713 5.9438688 4.6061935 20 H 2.2589897 * 1.0113537 * 4.0996068 2.0983175 * 2.7257132 * 21 H 4.4189106 4.0998461 1.0113135 * 2.7258466 * 2.0981142 * 22 CL 7.6705025 5.0184737 6.1356675 4.7448436 5.8579966 23 CL 3.2858111 6.1359201 5.0187065 5.8585915 4.7454448 24 H 5.0026895 2.8216585 * 6.5373660 4.1339008 5.2547035 25 H 5.6984290 6.5372871 2.8215355 * 5.2546157 4.1337682 26 H 8.1274688 5.2315225 7.7904153 5.6984669 7.0417287 27 H 5.3665892 7.7900181 5.2311956 7.0415499 5.6983043 28 H 7.2672285 4.6220287 8.0275611 5.6234753 6.9413240 29 H 6.3084551 8.0278459 4.6223035 6.9417061 5.6238463 30 O 5.2380590 3.4989641 2.8974146 * 2.4069053 * 2.9738392 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0595075 2.4618639 * 4.2686990 3.5350226 4.4672491 2 N 2.2920719 * 4.4282892 1.3843946 * 4.6906641 2.3321128 * 3 N 4.4274906 2.2924619 * 4.6905814 1.3844725 * 3.0354388 4 C 2.3380438 * 3.6602608 2.2642689 * 3.5768765 1.4931487 * 5 C 3.6592201 2.3390640 * 3.5766309 2.2644458 * 2.5344571 * 6 C 0.0000000 5.9899334 1.4177628 * 5.7378751 1.4739832 * 7 C 5.9899334 0.0000000 5.7385847 1.4176812 * 4.8477536 8 C 1.4177628 * 5.7385847 0.0000000 5.8305334 2.3327926 * 9 C 5.7378751 1.4176812 * 5.8305334 0.0000000 4.3917497 10 C 1.4739832 * 4.8477536 2.3327926 * 4.3917497 0.0000000 11 C 4.8472027 1.4739684 * 4.3920811 2.3318104 * 3.9321727 12 C 1.3960217 * 7.3608756 2.4250103 * 7.0216122 2.6363339 * 13 C 7.3604908 1.3957085 * 7.0218741 2.4252166 * 6.2426704 14 C 2.4546926 * 6.9245588 1.3921888 * 7.1476362 3.6654912 15 C 6.9236401 2.4543741 * 7.1474915 1.3921259 * 5.5066315 16 C 2.4135849 * 8.3200993 2.7802223 * 8.1467841 3.8489449 17 C 8.3194441 2.4129780 * 8.1469226 2.7800664 * 7.0724342 18 C 2.7795700 * 8.1144904 2.3795815 * 8.1828302 4.2264817 19 C 8.1135715 2.7791343 * 8.1827474 2.3794965 * 6.7445556 20 H 3.2738034 4.2582657 2.1571197 * 4.8221586 3.2984432 21 H 4.2577930 3.2739727 4.8223773 2.1569531 * 2.7860883 * 22 CL 2.7357753 * 8.1468858 4.0457319 7.5193566 3.3269961 23 CL 8.1464926 2.7356993 * 7.5195359 4.0459087 7.2509832 24 H 3.4408885 7.0629164 2.1634549 * 7.4897011 4.4933344 25 H 7.0619357 3.4406343 7.4894938 2.1634382 * 5.5961949 26 H 3.3929229 9.3582055 3.8622615 9.1224942 4.7627553 27 H 9.3570315 3.3918038 9.1220099 3.8618905 8.1350892 28 H 3.8637361 9.0501535 3.3653840 9.1954702 5.3090888 29 H 9.0495789 3.8633446 9.1956561 3.3656134 7.6441144 30 O 2.4612195 * 5.0596126 3.5348456 4.2684035 1.2230529 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2241496 * 6.4322753 3.2456804 5.1425567 4.8274613 2 N 3.0359235 3.5970536 5.6719916 2.5007833 * 6.0576800 3 N 2.3312207 * 5.6716600 3.5973675 6.0577012 2.5006697 * 4 C 2.5348537 * 3.7249184 5.0236418 3.6200497 4.8833007 5 C 1.4931091 * 5.0230012 3.7255796 4.8832526 3.6200612 6 C 4.8472027 1.3960217 * 7.3604908 2.4546926 * 6.9236401 7 C 1.4739684 * 7.3608756 1.3957085 * 6.9245588 2.4543741 * 8 C 4.3920811 2.4250103 * 7.0218741 1.3921888 * 7.1474915 9 C 2.3318104 * 7.0216122 2.4252166 * 7.1476362 1.3921259 * 10 C 3.9321727 2.6363339 * 6.2426704 3.6654912 5.5066315 11 C 0.0000000 6.2424536 2.6361994 * 5.5073286 3.6645494 12 C 6.2424536 0.0000000 8.7393810 2.8283350 * 8.1371046 13 C 2.6361994 * 8.7393810 0.0000000 8.1375859 2.8286554 * 14 C 5.5073286 2.8283350 * 8.1375859 0.0000000 8.4886040 15 C 3.6645494 8.1371046 2.8286554 * 8.4886040 0.0000000 16 C 7.0726606 1.3909369 * 9.6622716 2.4447236 * 9.3354600 17 C 3.8485682 9.6619845 1.3909096 * 9.3358598 2.4446597 * 18 C 6.7451850 2.4112877 * 9.3808764 1.3924930 * 9.4715676 19 C 4.2258298 9.3803394 2.4116639 * 9.4716978 1.3925487 * 20 H 2.7865219 * 4.5242633 5.3505859 2.8844870 * 6.2142694 21 H 3.2976190 5.3505742 4.5243256 6.2145500 2.8839989 * 22 CL 7.2506264 1.7470342 * 9.5420293 4.5751816 8.4263649 23 CL 3.3273242 9.5419372 1.7470254 * 8.4268069 4.5755719 24 H 5.5971032 3.9117010 8.1650239 1.0833791 * 8.8674927 25 H 4.4923260 8.1644796 3.9119684 8.8673904 1.0833347 * 26 H 8.1357433 2.1447504 * 10.7113023 3.4212542 10.2693284 27 H 4.7618541 10.7105059 2.1440046 * 10.2690768 3.4213535 28 H 7.6444400 3.3854224 10.2769505 2.1411691 * 10.5036320 29 H 5.3085230 10.2767994 3.3855691 10.5039901 2.1416437 * 30 O 4.4663994 3.2455296 6.4321050 4.8272957 5.1420776 16 C 17 C 18 C 19 C 20 H 1 O 7.0457256 4.6025635 6.4823081 5.2274995 2.2589897 * 2 N 4.1504945 6.8409980 3.7096791 6.9844703 1.0113537 * 3 N 6.8407389 4.1504497 6.9844091 3.7095713 4.0996068 4 C 4.6671084 6.0203466 4.6060815 5.9438688 2.0983175 * 5 C 6.0199886 4.6674283 5.9437664 4.6061935 2.7257132 * 6 C 2.4135849 * 8.3194441 2.7795700 * 8.1135715 3.2738034 7 C 8.3200993 2.4129780 * 8.1144904 2.7791343 * 4.2582657 8 C 2.7802223 * 8.1469226 2.3795815 * 8.1827474 2.1571197 * 9 C 8.1467841 2.7800664 * 8.1828302 2.3794965 * 4.8221586 10 C 3.8489449 7.0724342 4.2264817 6.7445556 3.2984432 11 C 7.0726606 3.8485682 6.7451850 4.2258298 2.7865219 * 12 C 1.3909369 * 9.6619845 2.4112877 * 9.3803394 4.5242633 13 C 9.6622716 1.3909096 * 9.3808764 2.4116639 * 5.3505859 14 C 2.4447236 * 9.3358598 1.3924930 * 9.4716978 2.8844870 * 15 C 9.3354600 2.4446597 * 9.4715676 1.3925487 * 6.2142694 16 C 0.0000000 10.6867076 1.3997676 * 10.5243931 4.9117533 17 C 10.6867076 0.0000000 10.5247021 1.3998476 * 6.6248755 18 C 1.3997676 * 10.5247021 0.0000000 10.5472861 4.2364380 19 C 10.5243931 1.3998476 * 10.5472861 0.0000000 6.9703789 20 H 4.9117533 6.6248755 4.2364380 6.9703789 0.0000000 21 H 6.6248895 4.9113455 6.9705391 4.2358345 4.6710825 22 CL 2.7146579 * 10.2782406 4.0174373 9.7666927 6.0086952 23 CL 10.2785205 2.7152399 * 9.7672155 4.0180788 5.5423375 24 H 3.4275202 9.4412666 2.1628389 * 9.7326763 2.8176087 * 25 H 9.4407245 3.4273926 9.7323894 2.1627046 * 6.8371702 26 H 1.0821154 * 11.7077627 2.1622459 * 11.4927386 5.9895917 27 H 11.7072540 1.0818625 * 11.4924719 2.1626080 * 7.4944168 28 H 2.1426666 * 11.4629832 1.0843548 * 11.5469052 5.0090740 29 H 11.4629844 2.1423269 * 11.5471683 1.0844318 * 8.0440481 30 O 4.6024068 7.0452294 5.2272432 6.4816186 4.4185316 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4189106 7.6705025 3.2858111 5.0026895 5.6984290 2 N 4.0998461 5.0184737 6.1359201 2.8216585 * 6.5372871 3 N 1.0113135 * 6.1356675 5.0187065 6.5373660 2.8215355 * 4 C 2.7258466 * 4.7448436 5.8585915 4.1339008 5.2546157 5 C 2.0981142 * 5.8579966 4.7454448 5.2547035 4.1337682 6 C 4.2577930 2.7357753 * 8.1464926 3.4408885 7.0619357 7 C 3.2739727 8.1468858 2.7356993 * 7.0629164 3.4406343 8 C 4.8223773 4.0457319 7.5195359 2.1634549 * 7.4894938 9 C 2.1569531 * 7.5193566 4.0459087 7.4897011 2.1634382 * 10 C 2.7860883 * 3.3269961 7.2509832 4.4933344 5.5961949 11 C 3.2976190 7.2506264 3.3273242 5.5971032 4.4923260 12 C 5.3505742 1.7470342 * 9.5419372 3.9117010 8.1644796 13 C 4.5243256 9.5420293 1.7470254 * 8.1650239 3.9119684 14 C 6.2145500 4.5751816 8.4268069 1.0833791 * 8.8673904 15 C 2.8839989 * 8.4263649 4.5755719 8.8674927 1.0833347 * 16 C 6.6248895 2.7146579 * 10.2785205 3.4275202 9.4407245 17 C 4.9113455 10.2782406 2.7152399 * 9.4412666 3.4273926 18 C 6.9705391 4.0174373 9.7672155 2.1628389 * 9.7323894 19 C 4.2358345 9.7666927 4.0180788 9.7326763 2.1627046 * 20 H 4.6710825 6.0086952 5.5423375 2.8176087 * 6.8371702 21 H 0.0000000 5.5424051 6.0087549 6.8374925 2.8170910 * 22 CL 5.5424051 0.0000000 10.5747950 5.6584921 8.2259086 23 CL 6.0087549 10.5747950 0.0000000 8.2264160 5.6588403 24 H 6.8374925 5.6584921 8.2264160 0.0000000 9.3570269 25 H 2.8170910 * 8.2259086 5.6588403 9.3570269 0.0000000 26 H 7.4951286 2.8453259 * 11.3560143 4.3171714 10.3089124 27 H 5.9889533 11.3553544 2.8450313 * 10.3087621 4.3173111 28 H 8.0440540 4.8572454 10.5454683 2.4823916 * 10.7933350 29 H 5.0089329 10.5453934 4.8575646 10.7937960 2.4828674 * 30 O 2.2590139 * 3.2860135 7.6702377 5.6982679 5.0022456 26 H 27 H 28 H 29 H 30 O 1 O 8.1274688 5.3665892 7.2672285 6.3084551 5.2380590 2 N 5.2315225 7.7900181 4.6220287 8.0278459 3.4989641 3 N 7.7904153 5.2311956 8.0275611 4.6223035 2.8974146 * 4 C 5.6984669 7.0415499 5.6234753 6.9417061 2.4069053 * 5 C 7.0417287 5.6983043 6.9413240 5.6238463 2.9738392 * 6 C 3.3929229 9.3570315 3.8637361 9.0495789 2.4612195 * 7 C 9.3582055 3.3918038 9.0501535 3.8633446 5.0596126 8 C 3.8622615 9.1220099 3.3653840 9.1956561 3.5348456 9 C 9.1224942 3.8618905 9.1954702 3.3656134 4.2684035 10 C 4.7627553 8.1350892 5.3090888 7.6441144 1.2230529 * 11 C 8.1357433 4.7618541 7.6444400 5.3085230 4.4663994 12 C 2.1447504 * 10.7105059 3.3854224 10.2767994 3.2455296 13 C 10.7113023 2.1440046 * 10.2769505 3.3855691 6.4321050 14 C 3.4212542 10.2690768 2.1411691 * 10.5039901 4.8272957 15 C 10.2693284 3.4213535 10.5036320 2.1416437 * 5.1420776 16 C 1.0821154 * 11.7072540 2.1426666 * 11.4629844 4.6024068 17 C 11.7077627 1.0818625 * 11.4629832 2.1423269 * 7.0452294 18 C 2.1622459 * 11.4924719 1.0843548 * 11.5471683 5.2272432 19 C 11.4927386 2.1626080 * 11.5469052 1.0844318 * 6.4816186 20 H 5.9895917 7.4944168 5.0090740 8.0440481 4.4185316 21 H 7.4951286 5.9889533 8.0440540 5.0089329 2.2590139 * 22 CL 2.8453259 * 11.3553544 4.8572454 10.5453934 3.2860135 23 CL 11.3560143 2.8450313 * 10.5454683 4.8575646 7.6702377 24 H 4.3171714 10.3087621 2.4823916 * 10.7937960 5.6982679 25 H 10.3089124 4.3173111 10.7933350 2.4828674 * 5.0022456 26 H 0.0000000 12.7384009 2.4717595 * 12.4063944 5.3671836 27 H 12.7384009 0.0000000 12.4057632 2.4719209 * 8.1265883 28 H 2.4717595 * 12.4057632 0.0000000 12.5608395 6.3081650 29 H 12.4063944 2.4719209 * 12.5608395 0.0000000 7.2670351 30 O 5.3671836 8.1265883 6.3081650 7.2670351 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 22466.1 ( 374.4 MIN) TOTAL WALL CLOCK TIME= 22466.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 22467.1 ( 374.5 MIN) TOTAL WALL CLOCK TIME= 22467.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5327362277 -1794.5327362277 0.042309988 0.003656099 1565369211 57211818 2 1 0 -1794.5337339221 -0.0009976944 0.002225495 0.000692014 1565375097 57211170 3 2 0 -1794.5337337276 0.0000001945 0.001716265 0.000852042 1565375470 57211011 4 3 0 -1794.5337467176 -0.0000129901 0.000614523 0.000449302 1565374682 57211242 5 4 0 -1794.5337488291 -0.0000021115 0.000152800 0.000163607 1565374973 57211157 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5332382892 0.0005105400 0.018181078 0.003494280 1565374955 57211161 7 6 0 -1794.5333380566 -0.0000997675 0.001064367 0.000321014 1565367293 57212183 8 7 0 -1794.5333360500 0.0000020067 0.000623194 0.000421742 1565367979 57212084 9 8 0 -1794.5333407657 -0.0000047158 0.000171772 0.000249273 1565367497 57212120 10 9 0 -1794.5333411192 -0.0000003534 0.000075437 0.000150215 1565367592 57212103 11 10 0 -1794.5333412804 -0.0000001612 0.000020114 0.000020992 1565367502 57212115 12 11 0 -1794.5333412896 -0.0000000092 0.000007621 0.000006027 1565367498 57212111 13 12 0 -1794.5333412902 -0.0000000006 0.000003927 0.000002453 1565367512 57212111 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 938.4 SECONDS ( 72.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.4, LAST ITERATION= 83.0 TIME TO SOLVE SCF EQUATIONS= 13.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5333412902 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7701308637 TOTAL ELECTRON NUMBER = 167.9988765997 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 957.45 TOTAL CPU TIME= 23424.6 ( 390.4 MIN) TOTAL WALL CLOCK TIME= 23424.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.02 TOTAL CPU TIME= 23425.6 ( 390.4 MIN) TOTAL WALL CLOCK TIME= 23425.6 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.02 TOTAL CPU TIME= 23571.6 ( 392.9 MIN) TOTAL WALL CLOCK TIME= 23571.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.71 TOTAL CPU TIME= 23660.3 ( 394.3 MIN) TOTAL WALL CLOCK TIME= 23660.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 19 ENERGY= -1794.5333413 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000199 0.0011737 0.0003571 2 N 7.0 0.0001895 -0.0000769 0.0002235 3 N 7.0 -0.0001441 0.0002260 0.0003894 4 C 6.0 0.0001949 0.0002217 -0.0017905 5 C 6.0 0.0001428 -0.0003614 -0.0004189 6 C 6.0 -0.0003732 0.0000635 0.0000881 7 C 6.0 -0.0003016 -0.0001330 -0.0001580 8 C 6.0 0.0000198 0.0002497 0.0000610 9 C 6.0 0.0000303 -0.0001071 -0.0005727 10 C 6.0 -0.0001042 -0.0007982 0.0040484 11 C 6.0 -0.0000185 -0.0009661 -0.0001900 12 C 6.0 0.0002867 -0.0000513 -0.0040838 13 C 6.0 -0.0001750 0.0001335 0.0008806 14 C 6.0 0.0000564 -0.0001599 -0.0009167 15 C 6.0 0.0000244 0.0002374 0.0024232 16 C 6.0 -0.0002644 -0.0000111 0.0032625 17 C 6.0 0.0001264 -0.0001078 0.0009386 18 C 6.0 0.0000223 0.0000187 0.0005263 19 C 6.0 0.0001121 -0.0001407 -0.0034657 20 H 1.0 -0.0001562 0.0002284 -0.0000337 21 H 1.0 0.0001664 -0.0001951 0.0000393 22 CL 17.0 0.0000108 -0.0000302 0.0006907 23 CL 17.0 -0.0000056 0.0001174 -0.0002738 24 H 1.0 -0.0000490 0.0000535 0.0004384 25 H 1.0 0.0000238 -0.0000251 -0.0003261 26 H 1.0 0.0001680 0.0000071 -0.0005184 27 H 1.0 0.0000260 0.0000666 -0.0002105 28 H 1.0 0.0000076 0.0000279 -0.0007277 29 H 1.0 -0.0000984 -0.0000169 0.0009092 30 O 8.0 0.0001019 0.0003554 -0.0015898 MAXIMUM GRADIENT = 0.0040838 RMS GRADIENT = 0.0009301 NSERCH: 19 E= -1794.5333412902 GRAD. MAX= 0.0040838 R.M.S.= 0.0009301 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0001490554 PREDICTED ENERGY CHANGE WAS -0.0002305540 RATIO= -0.647 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 185.904715 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03812619 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6951746133 1.9963905987 0.0189561170 N 7.0 1.1524496492 1.4609493893 -0.0077109937 N 7.0 -1.1523675456 -1.4607103220 0.0162805485 C 6.0 0.6567002212 0.1757972962 0.0010505829 C 6.0 -0.6563503123 -0.1758193241 -0.0044140343 C 6.0 2.9933066684 0.0940360358 -0.0098362770 C 6.0 -2.9940631007 -0.0943208843 0.0115193063 C 6.0 2.5366879651 1.4362178354 -0.0121963542 C 6.0 -2.5364483878 -1.4361315813 0.0151274631 C 6.0 1.8047719020 -0.7785209937 -0.0131400589 C 6.0 -1.8050832043 0.7777807150 0.0052339661 C 6.0 4.3667632777 -0.1555475161 -0.0021813682 C 6.0 -4.3672152799 0.1555701386 0.0002098388 C 6.0 3.4222751009 2.5104679319 -0.0001092425 C 6.0 -3.4217230543 -2.5106267975 0.0106721407 C 6.0 5.2663707054 0.9048398309 0.0061708039 C 6.0 -5.2661439757 -0.9054432954 -0.0081549904 C 6.0 4.7840974401 2.2189436671 0.0037112896 C 6.0 -4.7835446352 -2.2193676987 -0.0030212902 H 1.0 0.5471514163 2.2703292737 0.0006451592 H 1.0 -0.5476224598 -2.2703825612 -0.0001718003 CL 17.0 4.9739339781 -1.7935443309 -0.0002504545 CL 17.0 -4.9738707463 1.7936309482 -0.0025023697 H 1.0 3.0667715741 3.5339342548 -0.0043321855 H 1.0 -3.0660581028 -3.5341143717 0.0153533249 H 1.0 6.3304863581 0.7076714209 0.0119131083 H 1.0 -6.3297729759 -0.7070351820 -0.0211672707 H 1.0 5.4978085664 3.0348730104 0.0013820084 H 1.0 -5.4975562208 -3.0346922179 -0.0071950011 O 8.0 1.6945897925 -1.9951752704 -0.0216819662 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8976495 * 3.4994562 2.9742555 * 2.4079448 * 2 N 2.8976495 * 0.0000000 3.7214048 1.3774833 * 2.4394221 * 3 N 3.4994562 3.7214048 0.0000000 2.4394908 * 1.3774637 * 4 C 2.9742555 * 1.3774833 * 2.4394908 * 0.0000000 1.3593255 * 5 C 2.4079448 * 2.4394221 * 1.3774637 * 1.3593255 * 0.0000000 6 C 5.0598062 2.2928609 * 4.4277006 2.3380618 * 3.6596239 7 C 2.4613494 * 4.4286345 2.2932260 * 3.6607576 2.3391872 * 8 C 4.2688904 1.3844665 * 4.6906433 2.2634463 * 3.5769006 9 C 3.5341144 4.6905830 1.3842995 * 3.5769695 2.2635233 * 10 C 4.4666307 2.3325483 * 3.0349500 1.4929814 * 2.5338603 * 11 C 1.2236332 * 3.0354386 2.3317380 * 2.5343203 * 1.4929948 * 12 C 6.4326025 3.5979029 5.6713839 3.7248312 5.0231550 13 C 3.2448070 5.6719290 3.5983144 5.0239563 3.7256354 14 C 5.1432413 2.5007308 * 6.0578776 3.6192669 4.8837837 15 C 4.8264111 6.0577893 2.5004661 * 4.8836977 3.6192320 16 C 7.0466134 4.1513609 6.8407697 4.6669681 6.0205116 17 C 4.6014342 6.8409180 4.1511535 6.0207350 4.6671793 18 C 6.4831110 3.7099261 6.9843846 4.6054166 5.9441928 19 C 5.2260052 6.9843242 3.7096335 5.9441649 4.6054126 20 H 2.2590714 * 1.0107183 * 4.0999104 2.0973949 * 2.7261851 * 21 H 4.4184381 4.1003829 1.0107207 * 2.7265712 * 2.0973876 * 22 CL 7.6707878 5.0195147 6.1353584 4.7451887 5.8580844 23 CL 3.2850297 6.1353489 5.0194598 5.8583895 4.7454948 24 H 5.0040698 2.8216850 * 6.5381981 4.1334679 5.2558451 25 H 5.6978785 6.5381191 2.8215628 * 5.2557187 4.1334281 26 H 8.1284735 5.2325784 7.7906996 5.6986715 7.0424931 27 H 5.3655962 7.7899932 5.2321081 7.0420661 5.6982625 28 H 7.2675829 4.6216298 8.0271622 5.6223344 6.9413436 29 H 6.3063923 8.0270400 4.6215403 6.9413387 5.6223159 30 O 5.2368647 3.4984152 2.8969398 * 2.4064192 * 2.9727552 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0598062 2.4613494 * 4.2688904 3.5341144 4.4666307 2 N 2.2928609 * 4.4286345 1.3844665 * 4.6905830 2.3325483 * 3 N 4.4277006 2.2932260 * 4.6906433 1.3842995 * 3.0349500 4 C 2.3380618 * 3.6607576 2.2634463 * 3.5769695 1.4929814 * 5 C 3.6596239 2.3391872 * 3.5769006 2.2635233 * 2.5338603 * 6 C 0.0000000 5.9903699 1.4177299 * 5.7376151 1.4744428 * 7 C 5.9903699 0.0000000 5.7386687 1.4177024 * 4.8474277 8 C 1.4177299 * 5.7386687 0.0000000 5.8299100 2.3325458 * 9 C 5.7376151 1.4177024 * 5.8299100 0.0000000 4.3908364 10 C 1.4744428 * 4.8474277 2.3325458 * 4.3908364 0.0000000 11 C 4.8468835 1.4745419 * 4.3914485 2.3316090 * 3.9310897 12 C 1.3959705 * 7.3610938 2.4254882 * 7.0210061 2.6366676 * 13 C 7.3607860 1.3957508 * 7.0216873 2.4259935 * 6.2422857 14 C 2.4542314 * 6.9249156 1.3922729 * 7.1471858 3.6652332 15 C 6.9236764 2.4538598 * 7.1470810 1.3922180 * 5.5060882 16 C 2.4133958 * 8.3206441 2.7809832 * 8.1464233 3.8492522 17 C 8.3197047 2.4126040 * 8.1466299 2.7809010 * 7.0720567 18 C 2.7789112 * 8.1148651 2.3798660 * 8.1823039 4.2262819 19 C 8.1136490 2.7781792 * 8.1822488 2.3797541 * 6.7440386 20 H 3.2741469 4.2581556 2.1573508 * 4.8214779 3.2980733 21 H 4.2577867 3.2742103 4.8220330 2.1567655 * 2.7856020 * 22 CL 2.7360439 * 8.1471760 4.0461926 7.5188978 3.3277660 23 CL 8.1464466 2.7357261 * 7.5190645 4.0463199 7.2502465 24 H 3.4406870 7.0638661 2.1636693 * 7.4898603 4.4933274 25 H 7.0625782 3.4405490 7.4897079 2.1637972 * 5.5963463 26 H 3.3931976 9.3589751 3.8631939 9.1224138 4.7635582 27 H 9.3574386 3.3916733 9.1218279 3.8629277 8.1348629 28 H 3.8627940 9.0500741 3.3651327 9.1945286 5.3085501 29 H 9.0489613 3.8618145 9.1944625 3.3651232 7.6429274 30 O 2.4600020 * 5.0594284 3.5332249 4.2679701 1.2216631 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2236332 * 6.4326025 3.2448070 5.1432413 4.8264111 2 N 3.0354386 3.5979029 5.6719290 2.5007308 * 6.0577893 3 N 2.3317380 * 5.6713839 3.5983144 6.0578776 2.5004661 * 4 C 2.5343203 * 3.7248312 5.0239563 3.6192669 4.8836977 5 C 1.4929948 * 5.0231550 3.7256354 4.8837837 3.6192320 6 C 4.8468835 1.3959705 * 7.3607860 2.4542314 * 6.9236764 7 C 1.4745419 * 7.3610938 1.3957508 * 6.9249156 2.4538598 * 8 C 4.3914485 2.4254882 * 7.0216873 1.3922729 * 7.1470810 9 C 2.3316090 * 7.0210061 2.4259935 * 7.1471858 1.3922180 * 10 C 3.9310897 2.6366676 * 6.2422857 3.6652332 5.5060882 11 C 0.0000000 6.2420226 2.6366062 * 5.5070417 3.6643114 12 C 6.2420226 0.0000000 8.7395184 2.8283742 * 8.1367735 13 C 2.6366062 * 8.7395184 0.0000000 8.1376719 2.8288993 * 14 C 5.5070417 2.8283742 * 8.1376719 0.0000000 8.4883343 15 C 3.6643114 8.1367735 2.8288993 * 8.4883343 0.0000000 16 C 7.0725954 1.3906058 * 9.6626818 2.4451523 * 9.3353310 17 C 3.8486834 9.6620537 1.3906446 * 9.3357989 2.4451702 * 18 C 6.7449429 2.4108942 * 9.3810472 1.3926813 * 9.4712394 19 C 4.2254230 9.3801647 2.4111554 * 9.4713690 1.3926871 * 20 H 2.7858087 * 4.5248559 5.3500660 2.8851349 * 6.2136629 21 H 3.2973529 5.3501139 4.5248797 6.2142271 2.8841444 * 22 CL 7.2502977 1.7469097 * 9.5423329 4.5751685 8.4262319 23 CL 3.3276457 9.5418416 1.7467918 * 8.4266913 4.5755842 24 H 5.5974497 3.9118102 8.1656307 1.0834592 * 8.8677791 25 H 4.4925048 8.1646712 3.9124176 8.8676763 1.0835342 * 26 H 8.1358744 2.1451233 * 10.7119453 3.4216827 10.2695196 27 H 4.7621626 10.7107603 2.1438698 * 10.2691388 3.4220916 28 H 7.6437366 3.3849755 10.2766279 2.1407574 * 10.5028900 29 H 5.3074911 10.2759086 3.3845974 10.5029635 2.1410388 * 30 O 4.4651675 3.2442444 6.4320810 4.8255759 5.1423141 16 C 17 C 18 C 19 C 20 H 1 O 7.0466134 4.6014342 6.4831110 5.2260052 2.2590714 * 2 N 4.1513609 6.8409180 3.7099261 6.9843242 1.0107183 * 3 N 6.8407697 4.1511535 6.9843846 3.7096335 4.0999104 4 C 4.6669681 6.0207350 4.6054166 5.9441649 2.0973949 * 5 C 6.0205116 4.6671793 5.9441928 4.6054126 2.7261851 * 6 C 2.4133958 * 8.3197047 2.7789112 * 8.1136490 3.2741469 7 C 8.3206441 2.4126040 * 8.1148651 2.7781792 * 4.2581556 8 C 2.7809832 * 8.1466299 2.3798660 * 8.1822488 2.1573508 * 9 C 8.1464233 2.7809010 * 8.1823039 2.3797541 * 4.8214779 10 C 3.8492522 7.0720567 4.2262819 6.7440386 3.2980733 11 C 7.0725954 3.8486834 6.7449429 4.2254230 2.7858087 * 12 C 1.3906058 * 9.6620537 2.4108942 * 9.3801647 4.5248559 13 C 9.6626818 1.3906446 * 9.3810472 2.4111554 * 5.3500660 14 C 2.4451523 * 9.3357989 1.3926813 * 9.4713690 2.8851349 * 15 C 9.3353310 2.4451702 * 9.4712394 1.3926871 * 6.2136629 16 C 0.0000000 10.6869638 1.3998080 * 10.5243316 4.9128019 17 C 10.6869638 0.0000000 10.5246989 1.3997592 * 6.6241990 18 C 1.3998080 * 10.5246989 0.0000000 10.5469630 4.2372587 19 C 10.5243316 1.3997592 * 10.5469630 0.0000000 6.9694844 20 H 4.9128019 6.6241990 4.2372587 6.9694844 0.0000000 21 H 6.6245448 4.9119821 6.9700288 4.2362303 4.6708237 22 CL 2.7141919 * 10.2785204 4.0169782 9.7667662 6.0092823 23 CL 10.2787436 2.7148586 * 9.7672346 4.0175095 5.5415645 24 H 3.4278979 9.4416931 2.1629778 * 9.7328285 2.8187245 * 25 H 9.4410682 3.4279501 9.7325616 2.1630202 * 6.8371826 26 H 1.0822433 * 11.7083038 2.1622511 * 11.4930181 5.9907420 27 H 11.7076657 1.0820544 * 11.4926101 2.1629380 * 7.4938150 28 H 2.1425750 * 11.4624979 1.0840340 * 11.5461374 5.0093447 29 H 11.4622081 2.1417875 * 11.5461340 1.0837823 * 8.0424999 30 O 4.6009219 7.0455314 5.2253709 6.4820395 4.4171985 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4184381 7.6707878 3.2850297 5.0040698 5.6978785 2 N 4.1003829 5.0195147 6.1353489 2.8216850 * 6.5381191 3 N 1.0107207 * 6.1353584 5.0194598 6.5381981 2.8215628 * 4 C 2.7265712 * 4.7451887 5.8583895 4.1334679 5.2557187 5 C 2.0973876 * 5.8580844 4.7454948 5.2558451 4.1334281 6 C 4.2577867 2.7360439 * 8.1464466 3.4406870 7.0625782 7 C 3.2742103 8.1471760 2.7357261 * 7.0638661 3.4405490 8 C 4.8220330 4.0461926 7.5190645 2.1636693 * 7.4897079 9 C 2.1567655 * 7.5188978 4.0463199 7.4898603 2.1637972 * 10 C 2.7856020 * 3.3277660 7.2502465 4.4933274 5.5963463 11 C 3.2973529 7.2502977 3.3276457 5.5974497 4.4925048 12 C 5.3501139 1.7469097 * 9.5418416 3.9118102 8.1646712 13 C 4.5248797 9.5423329 1.7467918 * 8.1656307 3.9124176 14 C 6.2142271 4.5751685 8.4266913 1.0834592 * 8.8676763 15 C 2.8841444 * 8.4262319 4.5755842 8.8677791 1.0835342 * 16 C 6.6245448 2.7141919 * 10.2787436 3.4278979 9.4410682 17 C 4.9119821 10.2785204 2.7148586 * 9.4416931 3.4279501 18 C 6.9700288 4.0169782 9.7672346 2.1629778 * 9.7325616 19 C 4.2362303 9.7667662 4.0175095 9.7328285 2.1630202 * 20 H 4.6708237 6.0092823 5.5415645 2.8187245 * 6.8371826 21 H 0.0000000 5.5421079 6.0089837 6.8376864 2.8177610 * 22 CL 5.5421079 0.0000000 10.5748121 5.6585611 8.2262568 23 CL 6.0089837 10.5748121 0.0000000 8.2268212 5.6590581 24 H 6.8376864 5.6585611 8.2268212 0.0000000 9.3578469 25 H 2.8177610 * 8.2262568 5.6590581 9.3578469 0.0000000 26 H 7.4951539 2.8454284 * 11.3564081 4.3173904 10.3095978 27 H 5.9898047 11.3558236 2.8446705 * 10.3092752 4.3180488 28 H 8.0431944 4.8567542 10.5449877 2.4817404 * 10.7931276 29 H 5.0085989 10.5447903 4.8566422 10.7932651 2.4823606 * 30 O 2.2591409 * 3.2856069 7.6696666 5.6968619 5.0033462 26 H 27 H 28 H 29 H 30 O 1 O 8.1284735 5.3655962 7.2675829 6.3063923 5.2368647 2 N 5.2325784 7.7899932 4.6216298 8.0270400 3.4984152 3 N 7.7906996 5.2321081 8.0271622 4.6215403 2.8969398 * 4 C 5.6986715 7.0420661 5.6223344 6.9413387 2.4064192 * 5 C 7.0424931 5.6982625 6.9413436 5.6223159 2.9727552 * 6 C 3.3931976 9.3574386 3.8627940 9.0489613 2.4600020 * 7 C 9.3589751 3.3916733 9.0500741 3.8618145 5.0594284 8 C 3.8631939 9.1218279 3.3651327 9.1944625 3.5332249 9 C 9.1224138 3.8629277 9.1945286 3.3651232 4.2679701 10 C 4.7635582 8.1348629 5.3085501 7.6429274 1.2216631 * 11 C 8.1358744 4.7621626 7.6437366 5.3074911 4.4651675 12 C 2.1451233 * 10.7107603 3.3849755 10.2759086 3.2442444 13 C 10.7119453 2.1438698 * 10.2766279 3.3845974 6.4320810 14 C 3.4216827 10.2691388 2.1407574 * 10.5029635 4.8255759 15 C 10.2695196 3.4220916 10.5028900 2.1410388 * 5.1423141 16 C 1.0822433 * 11.7076657 2.1425750 * 11.4622081 4.6009219 17 C 11.7083038 1.0820544 * 11.4624979 2.1417875 * 7.0455314 18 C 2.1622511 * 11.4926101 1.0840340 * 11.5461340 5.2253709 19 C 11.4930181 2.1629380 * 11.5461374 1.0837823 * 6.4820395 20 H 5.9907420 7.4938150 5.0093447 8.0424999 4.4171985 21 H 7.4951539 5.9898047 8.0431944 5.0085989 2.2591409 * 22 CL 2.8454284 * 11.3558236 4.8567542 10.5447903 3.2856069 23 CL 11.3564081 2.8446705 * 10.5449877 4.8566422 7.6696666 24 H 4.3173904 10.3092752 2.4817404 * 10.7932651 5.6968619 25 H 10.3095978 4.3180488 10.7931276 2.4823606 * 5.0033462 26 H 0.0000000 12.7390995 2.4717060 * 12.4059761 5.3663811 27 H 12.7390995 0.0000000 12.4054049 2.4719966 * 8.1270968 28 H 2.4717060 * 12.4054049 0.0000000 12.5593687 6.3060598 29 H 12.4059761 2.4719966 * 12.5593687 0.0000000 7.2668955 30 O 5.3663811 8.1270968 6.3060598 7.2668955 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.16 TOTAL CPU TIME= 23660.5 ( 394.3 MIN) TOTAL WALL CLOCK TIME= 23660.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 23661.6 ( 394.4 MIN) TOTAL WALL CLOCK TIME= 23661.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5333036169 -1794.5333036169 0.028706455 0.003689418 1563225124 57211381 2 1 0 -1794.5339082846 -0.0006046677 0.001733207 0.000376522 1563234595 57210283 3 2 0 -1794.5339083941 -0.0000001096 0.001254067 0.000776061 1563235586 57210039 4 3 0 -1794.5339154445 -0.0000070504 0.000495571 0.000382257 1563234408 57210297 5 4 0 -1794.5339167121 -0.0000012675 0.000114750 0.000094423 1563235181 57210189 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333597286 0.0005569834 0.018119656 0.003680701 1563235081 57210212 7 6 0 -1794.5334596585 -0.0000999298 0.001028873 0.000325570 1563226003 57211305 8 7 0 -1794.5334580084 0.0000016501 0.000577665 0.000428309 1563226666 57211208 9 8 0 -1794.5334624758 -0.0000044674 0.000140293 0.000187078 1563226471 57211257 10 9 0 -1794.5334626596 -0.0000001838 0.000072832 0.000150093 1563226387 57211271 11 10 0 -1794.5334628173 -0.0000001577 0.000019664 0.000027286 1563226423 57211279 12 11 0 -1794.5334628277 -0.0000000104 0.000006993 0.000006506 1563226407 57211272 13 12 0 -1794.5334628283 -0.0000000006 0.000003695 0.000002935 1563226415 57211271 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 936.7 SECONDS ( 72.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.7, LAST ITERATION= 83.1 TIME TO SOLVE SCF EQUATIONS= 14.0 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334628283 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7715930224 TOTAL ELECTRON NUMBER = 167.9988834659 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 954.49 TOTAL CPU TIME= 24616.1 ( 410.3 MIN) TOTAL WALL CLOCK TIME= 24616.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.98 TOTAL CPU TIME= 24617.0 ( 410.3 MIN) TOTAL WALL CLOCK TIME= 24617.0 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.28 TOTAL CPU TIME= 24763.3 ( 412.7 MIN) TOTAL WALL CLOCK TIME= 24763.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.36 TOTAL CPU TIME= 24851.7 ( 414.2 MIN) TOTAL WALL CLOCK TIME= 24851.7 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 20 ENERGY= -1794.5334628 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0003027 0.0005108 0.0008020 2 N 7.0 -0.0001606 0.0007152 0.0001205 3 N 7.0 0.0000838 -0.0004989 0.0008700 4 C 6.0 0.0011911 0.0007686 0.0019265 5 C 6.0 -0.0007831 -0.0010399 -0.0019391 6 C 6.0 -0.0000332 0.0000616 0.0007850 7 C 6.0 -0.0007754 -0.0002630 0.0006465 8 C 6.0 -0.0003645 -0.0000683 -0.0018026 9 C 6.0 0.0005937 0.0001844 0.0004624 10 C 6.0 -0.0007875 -0.0025604 -0.0011621 11 C 6.0 0.0006056 -0.0001276 -0.0011216 12 C 6.0 0.0003678 0.0000023 -0.0001062 13 C 6.0 -0.0004109 0.0001708 -0.0002727 14 C 6.0 -0.0000444 -0.0001197 0.0011727 15 C 6.0 0.0001017 0.0002321 -0.0000510 16 C 6.0 -0.0003641 -0.0003168 0.0002581 17 C 6.0 0.0003094 -0.0000282 0.0001375 18 C 6.0 0.0002808 0.0000833 0.0000979 19 C 6.0 -0.0002578 -0.0002369 -0.0003717 20 H 1.0 0.0000771 -0.0002867 -0.0000419 21 H 1.0 -0.0000566 0.0002653 0.0000046 22 CL 17.0 0.0000483 0.0000390 -0.0000026 23 CL 17.0 0.0000009 0.0000161 0.0001063 24 H 1.0 -0.0000661 0.0001060 -0.0002134 25 H 1.0 0.0000813 -0.0001525 0.0000589 26 H 1.0 0.0002760 0.0000396 0.0000534 27 H 1.0 -0.0000940 0.0001356 -0.0001666 28 H 1.0 -0.0001653 -0.0001060 -0.0003686 29 H 1.0 0.0002038 0.0002957 0.0001193 30 O 8.0 0.0004450 0.0021784 -0.0000015 MAXIMUM GRADIENT = 0.0025604 RMS GRADIENT = 0.0006491 NSERCH: 20 E= -1794.5334628283 GRAD. MAX= 0.0025604 R.M.S.= 0.0006491 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001215381 PREDICTED ENERGY CHANGE WAS -0.0002326029 RATIO= 0.523 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 403.290295 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07910961 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6920384933 1.9956778989 0.0150664540 N 7.0 1.1535524800 1.4581942380 -0.0089543285 N 7.0 -1.1534326627 -1.4584951449 0.0114456228 C 6.0 0.6549056575 0.1737154315 -0.0078084438 C 6.0 -0.6568000686 -0.1725730854 0.0069402496 C 6.0 2.9946573495 0.0943806721 -0.0150700241 C 6.0 -2.9924438937 -0.0938511545 0.0100571648 C 6.0 2.5377588360 1.4357732294 -0.0012370732 C 6.0 -2.5375515479 -1.4360462566 0.0133800751 C 6.0 1.8066747743 -0.7751681753 -0.0131637491 C 6.0 -1.8062775617 0.7797804470 0.0093305797 C 6.0 4.3662610306 -0.1549793411 0.0044136790 C 6.0 -4.3657098922 0.1549167999 0.0007307213 C 6.0 3.4222901142 2.5115879543 -0.0050757504 C 6.0 -3.4229714278 -2.5114575306 0.0088072602 C 6.0 5.2666115521 0.9063794128 0.0008684429 C 6.0 -5.2660281010 -0.9060985410 -0.0103895623 C 6.0 4.7835001845 2.2196909238 0.0038062671 C 6.0 -4.7838243838 -2.2190937243 0.0030476900 H 1.0 0.5498143631 2.2703673901 0.0009573815 H 1.0 -0.5491021977 -2.2700378399 -0.0000384514 CL 17.0 4.9725318028 -1.7932078554 -0.0010094050 CL 17.0 -4.9731520788 1.7926890800 -0.0026019682 H 1.0 3.0665140617 3.5341814833 -0.0033341663 H 1.0 -3.0669529198 -3.5340405680 0.0162299485 H 1.0 6.3291095886 0.7069513078 0.0131506010 H 1.0 -6.3302412156 -0.7083857639 -0.0206494522 H 1.0 5.4987063701 3.0356600397 0.0018831207 H 1.0 -5.4980870884 -3.0364978927 -0.0094614853 O 8.0 1.6928953685 -2.0000134354 -0.0211613982 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8960065 * 3.4959149 2.9712316 * 2.4027270 * 2 N 2.8960065 * 0.0000000 3.7188269 1.3778736 * 2.4366024 * 3 N 3.4959149 3.7188269 0.0000000 2.4360972 * 1.3784991 * 4 C 2.9712316 * 1.3778736 * 2.4360972 * 0.0000000 1.3567259 * 5 C 2.4027270 * 2.4366024 * 1.3784991 * 1.3567259 * 0.0000000 6 C 5.0577621 2.2912206 * 4.4293089 2.3411076 * 3.6612689 7 C 2.4611402 * 4.4270184 2.2900256 * 3.6571943 2.3369722 * 8 C 4.2667253 1.3844094 * 4.6906124 2.2667089 * 3.5765977 9 C 3.5343494 4.6905624 1.3843023 * 3.5754111 2.2657520 * 10 C 4.4631132 2.3269066 * 3.0380549 1.4923072 * 2.5361848 * 11 C 1.2212658 * 3.0366385 2.3315421 * 2.5347646 * 1.4927429 * 12 C 6.4287194 3.5949971 5.6715273 3.7259024 5.0230925 13 C 3.2460939 5.6710566 3.5947097 5.0206580 3.7233453 14 C 5.1403235 2.5013644 * 6.0579759 3.6227161 4.8830156 15 C 4.8280884 6.0583019 2.5019079 * 4.8825722 3.6224423 16 C 7.0434071 4.1499218 6.8417623 4.6695506 6.0208787 17 C 4.6037329 6.8411181 4.1495855 6.0185930 4.6672629 18 C 6.4794220 3.7089837 6.9840019 4.6077590 5.9430467 19 C 5.2271966 6.9839126 3.7092216 5.9418379 4.6065813 20 H 2.2586628 * 1.0120391 * 4.0994605 2.0993024 * 2.7246857 * 21 H 4.4162045 4.0986372 1.0119035 * 2.7242660 * 2.1002395 * 22 CL 7.6663166 5.0156038 6.1351144 4.7445473 5.8579773 23 CL 3.2874341 6.1358321 5.0160395 5.8562904 4.7427040 24 H 5.0011153 2.8229730 * 6.5372004 4.1362552 5.2538751 25 H 5.6980854 6.5372554 2.8230252 * 5.2535953 4.1362286 26 H 8.1240160 5.2298419 7.7895828 5.6992429 7.0410607 27 H 5.3689999 7.7911086 5.2309694 7.0406352 5.6987534 28 H 7.2655728 4.6226484 8.0279808 5.6261200 6.9414008 29 H 6.3094691 8.0278619 4.6223968 6.9400859 5.6249795 30 O 5.2368539 3.5000343 2.8975660 * 2.4088790 * 2.9768098 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0577621 2.4611402 * 4.2667253 3.5343494 4.4631132 2 N 2.2912206 * 4.4270184 1.3844094 * 4.6905624 2.3269066 * 3 N 4.4293089 2.2900256 * 4.6906124 1.3843023 * 3.0380549 4 C 2.3411076 * 3.6571943 2.2667089 * 3.5754111 1.4923072 * 5 C 3.6612689 2.3369722 * 3.5765977 2.2657520 * 2.5361848 * 6 C 0.0000000 5.9901122 1.4171385 * 5.7400654 1.4722165 * 7 C 5.9901122 0.0000000 5.7378585 1.4171894 * 4.8472953 8 C 1.4171385 * 5.7378585 0.0000000 5.8314952 2.3287095 * 9 C 5.7400654 1.4171894 * 5.8314952 0.0000000 4.3942880 10 C 1.4722165 * 4.8472953 2.3287095 * 4.3942880 0.0000000 11 C 4.8496747 1.4731678 * 4.3933006 2.3333808 * 3.9334204 12 C 1.3942226 * 7.3589610 2.4236225 * 7.0216694 2.6337094 * 13 C 7.3606331 1.3956475 * 7.0212875 2.4235277 * 6.2420817 14 C 2.4547629 * 6.9236807 1.3927626 * 7.1486970 3.6623823 15 C 6.9265375 2.4556417 * 7.1491983 1.3930178 * 5.5103886 16 C 2.4127519 * 8.3194076 2.7797301 * 8.1481333 3.8469419 17 C 8.3210519 2.4144045 * 8.1476093 2.7795672 * 7.0739152 18 C 2.7779954 * 8.1128184 2.3786354 * 8.1830498 4.2226720 19 C 8.1152492 2.7795232 * 8.1831321 2.3788677 * 6.7468410 20 H 3.2729852 4.2587798 2.1560323 * 4.8238454 3.2947207 21 H 4.2601564 3.2719733 4.8230435 2.1563054 * 2.7900704 * 22 CL 2.7340767 * 8.1442479 4.0440621 7.5185852 3.3255380 23 CL 8.1468027 2.7353975 * 7.5193865 4.0443958 7.2498313 24 H 3.4405713 7.0621365 2.1640018 * 7.4905937 4.4897423 25 H 7.0646684 3.4410017 7.4908042 2.1637592 * 5.6004007 26 H 3.3903703 9.3558887 3.8607938 9.1219580 4.7591793 27 H 9.3593909 3.3940369 9.1235530 3.8620128 8.1371935 28 H 3.8628582 9.0495050 3.3655398 9.1966152 5.3060094 29 H 9.0514717 3.8649448 9.1965263 3.3655219 7.6467752 30 O 2.4659903 * 5.0583429 3.5381946 4.2680128 1.2301446 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2212658 * 6.4287194 3.2460939 5.1403235 4.8280884 2 N 3.0366385 3.5949971 5.6710566 2.5013644 * 6.0583019 3 N 2.3315421 * 5.6715273 3.5947097 6.0579759 2.5019079 * 4 C 2.5347646 * 3.7259024 5.0206580 3.6227161 4.8825722 5 C 1.4927429 * 5.0230925 3.7233453 4.8830156 3.6224423 6 C 4.8496747 1.3942226 * 7.3606331 2.4547629 * 6.9265375 7 C 1.4731678 * 7.3589610 1.3956475 * 6.9236807 2.4556417 * 8 C 4.3933006 2.4236225 * 7.0212875 1.3927626 * 7.1491983 9 C 2.3333808 * 7.0216694 2.4235277 * 7.1486970 1.3930178 * 10 C 3.9334204 2.6337094 * 6.2420817 3.6623823 5.5103886 11 C 0.0000000 6.2429186 2.6346200 * 5.5079293 3.6668715 12 C 6.2429186 0.0000000 8.7374690 2.8287369 * 8.1378837 13 C 2.6346200 * 8.7374690 0.0000000 8.1367608 2.8281395 * 14 C 5.5079293 2.8287369 * 8.1367608 0.0000000 8.4905114 15 C 3.6668715 8.1378837 2.8281395 * 8.4905114 0.0000000 16 C 7.0740271 1.3918068 * 9.6615895 2.4450463 * 9.3375867 17 C 3.8486947 9.6615420 1.3915639 * 9.3363527 2.4442594 * 18 C 6.7452608 2.4110470 * 9.3793042 1.3921838 * 9.4725903 19 C 4.2259994 9.3800124 2.4105500 * 9.4720500 1.3919161 * 20 H 2.7880260 * 4.5219005 5.3514026 2.8825927 * 6.2168270 21 H 3.2987830 5.3511016 4.5218248 6.2157805 2.8840052 * 22 CL 7.2506987 1.7468218 * 9.5392846 4.5754271 8.4261767 23 CL 3.3249392 9.5403406 1.7467957 * 8.4261659 4.5748080 24 H 5.5974087 3.9114332 8.1643983 1.0827175 * 8.8692345 25 H 4.4942632 8.1652228 3.9109355 8.8690672 1.0828113 * 26 H 8.1357140 2.1437759 * 10.7090644 3.4214975 10.2694332 27 H 4.7625397 10.7108378 2.1459571 * 10.2703622 3.4211333 28 H 7.6453802 3.3856489 10.2764484 2.1415425 * 10.5055650 29 H 5.3097826 10.2766096 3.3863712 10.5049705 2.1405855 * 30 O 4.4690486 3.2483363 6.4304666 4.8317297 5.1414557 16 C 17 C 18 C 19 C 20 H 1 O 7.0434071 4.6037329 6.4794220 5.2271966 2.2586628 * 2 N 4.1499218 6.8411181 3.7089837 6.9839126 1.0120391 * 3 N 6.8417623 4.1495855 6.9840019 3.7092216 4.0994605 4 C 4.6695506 6.0185930 4.6077590 5.9418379 2.0993024 * 5 C 6.0208787 4.6672629 5.9430467 4.6065813 2.7246857 * 6 C 2.4127519 * 8.3210519 2.7779954 * 8.1152492 3.2729852 7 C 8.3194076 2.4144045 * 8.1128184 2.7795232 * 4.2587798 8 C 2.7797301 * 8.1476093 2.3786354 * 8.1831321 2.1560323 * 9 C 8.1481333 2.7795672 * 8.1830498 2.3788677 * 4.8238454 10 C 3.8469419 7.0739152 4.2226720 6.7468410 3.2947207 11 C 7.0740271 3.8486947 6.7452608 4.2259994 2.7880260 * 12 C 1.3918068 * 9.6615420 2.4110470 * 9.3800124 4.5219005 13 C 9.6615895 1.3915639 * 9.3793042 2.4105500 * 5.3514026 14 C 2.4450463 * 9.3363527 1.3921838 * 9.4720500 2.8825927 * 15 C 9.3375867 2.4442594 * 9.4725903 1.3919161 * 6.2168270 16 C 0.0000000 10.6874553 1.3993543 * 10.5252007 4.9100549 17 C 10.6874553 0.0000000 10.5244373 1.3988057 * 6.6267706 18 C 1.3993543 * 10.5244373 0.0000000 10.5468720 4.2339901 19 C 10.5252007 1.3988057 * 10.5468720 0.0000000 6.9715829 20 H 4.9100549 6.6267706 4.2339901 6.9715829 0.0000000 21 H 6.6266246 4.9101759 6.9709632 4.2350297 4.6714985 22 CL 2.7155585 * 10.2769237 4.0173515 9.7656480 6.0060867 23 CL 10.2780502 2.7146439 * 9.7659938 4.0162518 5.5435862 24 H 3.4272132 9.4417898 2.1624009 * 9.7328326 2.8162070 * 25 H 9.4427677 3.4267652 9.7332006 2.1626157 * 6.8390343 26 H 1.0811219 * 11.7068229 2.1627244 * 11.4916989 5.9870420 27 H 11.7087541 1.0824718 * 11.4930187 2.1619910 * 7.4972396 28 H 2.1418929 * 11.4637306 1.0850480 * 11.5474186 5.0077146 29 H 11.4640798 2.1430011 * 11.5472392 1.0855769 * 8.0461195 30 O 4.6064142 7.0443865 5.2305226 6.4804692 4.4207777 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4162045 7.6663166 3.2874341 5.0011153 5.6980854 2 N 4.0986372 5.0156038 6.1358321 2.8229730 * 6.5372554 3 N 1.0119035 * 6.1351144 5.0160395 6.5372004 2.8230252 * 4 C 2.7242660 * 4.7445473 5.8562904 4.1362552 5.2535953 5 C 2.1002395 * 5.8579773 4.7427040 5.2538751 4.1362286 6 C 4.2601564 2.7340767 * 8.1468027 3.4405713 7.0646684 7 C 3.2719733 8.1442479 2.7353975 * 7.0621365 3.4410017 8 C 4.8230435 4.0440621 7.5193865 2.1640018 * 7.4908042 9 C 2.1563054 * 7.5185852 4.0443958 7.4905937 2.1637592 * 10 C 2.7900704 * 3.3255380 7.2498313 4.4897423 5.6004007 11 C 3.2987830 7.2506987 3.3249392 5.5974087 4.4942632 12 C 5.3511016 1.7468218 * 9.5403406 3.9114332 8.1652228 13 C 4.5218248 9.5392846 1.7467957 * 8.1643983 3.9109355 14 C 6.2157805 4.5754271 8.4261659 1.0827175 * 8.8690672 15 C 2.8840052 * 8.4261767 4.5748080 8.8692345 1.0828113 * 16 C 6.6266246 2.7155585 * 10.2780502 3.4272132 9.4427677 17 C 4.9101759 10.2769237 2.7146439 * 9.4417898 3.4267652 18 C 6.9709632 4.0173515 9.7659938 2.1624009 * 9.7332006 19 C 4.2350297 9.7656480 4.0162518 9.7328326 2.1626157 * 20 H 4.6714985 6.0060867 5.5435862 2.8162070 * 6.8390343 21 H 0.0000000 5.5421846 6.0064943 6.8382493 2.8173640 * 22 CL 5.5421846 0.0000000 10.5723832 5.6580903 8.2258197 23 CL 6.0064943 10.5723832 0.0000000 8.2261186 5.6575612 24 H 6.8382493 5.6580903 8.2261186 0.0000000 9.3583953 25 H 2.8173640 * 8.2258197 5.6575612 9.3583953 0.0000000 26 H 7.4948273 2.8445210 * 11.3543029 4.3171787 10.3088318 27 H 5.9883846 11.3547304 2.8455917 * 10.3101254 4.3167969 28 H 8.0452733 4.8574513 10.5453694 2.4827626 * 10.7949845 29 H 5.0079937 10.5441786 4.8576384 10.7947329 2.4816571 * 30 O 2.2582986 * 3.2862121 7.6694932 5.7021452 5.0010792 26 H 27 H 28 H 29 H 30 O 1 O 8.1240160 5.3689999 7.2655728 6.3094691 5.2368539 2 N 5.2298419 7.7911086 4.6226484 8.0278619 3.5000343 3 N 7.7895828 5.2309694 8.0279808 4.6223968 2.8975660 * 4 C 5.6992429 7.0406352 5.6261200 6.9400859 2.4088790 * 5 C 7.0410607 5.6987534 6.9414008 5.6249795 2.9768098 * 6 C 3.3903703 9.3593909 3.8628582 9.0514717 2.4659903 * 7 C 9.3558887 3.3940369 9.0495050 3.8649448 5.0583429 8 C 3.8607938 9.1235530 3.3655398 9.1965263 3.5381946 9 C 9.1219580 3.8620128 9.1966152 3.3655219 4.2680128 10 C 4.7591793 8.1371935 5.3060094 7.6467752 1.2301446 * 11 C 8.1357140 4.7625397 7.6453802 5.3097826 4.4690486 12 C 2.1437759 * 10.7108378 3.3856489 10.2766096 3.2483363 13 C 10.7090644 2.1459571 * 10.2764484 3.3863712 6.4304666 14 C 3.4214975 10.2703622 2.1415425 * 10.5049705 4.8317297 15 C 10.2694332 3.4211333 10.5055650 2.1405855 * 5.1414557 16 C 1.0811219 * 11.7087541 2.1418929 * 11.4640798 4.6064142 17 C 11.7068229 1.0824718 * 11.4637306 2.1430011 * 7.0443865 18 C 2.1627244 * 11.4930187 1.0850480 * 11.5472392 5.2305226 19 C 11.4916989 2.1619910 * 11.5474186 1.0855769 * 6.4804692 20 H 5.9870420 7.4972396 5.0077146 8.0461195 4.4207777 21 H 7.4948273 5.9883846 8.0452733 5.0079937 2.2582986 * 22 CL 2.8445210 * 11.3547304 4.8574513 10.5441786 3.2862121 23 CL 11.3543029 2.8455917 * 10.5453694 4.8576384 7.6694932 24 H 4.3171787 10.3101254 2.4827626 * 10.7947329 5.7021452 25 H 10.3088318 4.3167969 10.7949845 2.4816571 * 5.0010792 26 H 0.0000000 12.7382685 2.4723634 * 12.4055030 5.3687352 27 H 12.7382685 0.0000000 12.4073522 2.4723899 * 8.1264397 28 H 2.4723634 * 12.4073522 0.0000000 12.5618747 6.3121102 29 H 12.4055030 2.4723899 * 12.5618747 0.0000000 7.2653056 30 O 5.3687352 8.1264397 6.3121102 7.2653056 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 24851.8 ( 414.2 MIN) TOTAL WALL CLOCK TIME= 24851.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 24852.9 ( 414.2 MIN) TOTAL WALL CLOCK TIME= 24852.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5330271820 -1794.5330271820 0.033289286 0.003602750 1562855053 57209925 2 1 0 -1794.5336450118 -0.0006178298 0.005160524 0.001625463 1562863248 57208887 3 2 0 -1794.5335467423 0.0000982696 0.004344067 0.003248002 1562857414 57209852 4 3 0 -1794.5336838458 -0.0001371035 0.000487789 0.000512394 1562861876 57209094 5 4 0 -1794.5336873630 -0.0000035173 0.000149142 0.000145950 1562861683 57209152 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5332551810 0.0004321820 0.018248455 0.003586610 1562861443 57209186 7 6 0 -1794.5333537118 -0.0000985308 0.001279003 0.000337382 1562853034 57210053 8 7 0 -1794.5333472451 0.0000064667 0.000786748 0.000887121 1562853361 57210057 9 8 0 -1794.5333570057 -0.0000097606 0.000243276 0.000377800 1562853144 57210023 10 9 0 -1794.5333579786 -0.0000009729 0.000081893 0.000113977 1562853265 57210024 11 10 0 -1794.5333580816 -0.0000001030 0.000037514 0.000024196 1562853138 57210042 12 11 0 -1794.5333580946 -0.0000000130 0.000014138 0.000007382 1562853085 57210045 13 12 0 -1794.5333580954 -0.0000000008 0.000005473 0.000003357 1562853080 57210043 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 931.4 SECONDS ( 71.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.6, LAST ITERATION= 82.8 TIME TO SOLVE SCF EQUATIONS= 13.8 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5333580954 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7699605855 TOTAL ELECTRON NUMBER = 167.9988849487 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 948.99 TOTAL CPU TIME= 25801.9 ( 430.0 MIN) TOTAL WALL CLOCK TIME= 25801.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.97 TOTAL CPU TIME= 25802.9 ( 430.0 MIN) TOTAL WALL CLOCK TIME= 25802.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.82 TOTAL CPU TIME= 25948.7 ( 432.5 MIN) TOTAL WALL CLOCK TIME= 25948.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.22 TOTAL CPU TIME= 26036.9 ( 433.9 MIN) TOTAL WALL CLOCK TIME= 26036.9 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 21 ENERGY= -1794.5333581 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0004826 -0.0029889 0.0003942 2 N 7.0 0.0006866 -0.0018550 -0.0004951 3 N 7.0 -0.0005633 0.0006035 -0.0001908 4 C 6.0 -0.0031684 -0.0012901 -0.0006693 5 C 6.0 0.0013967 0.0024048 0.0007254 6 C 6.0 0.0013961 0.0001600 -0.0030740 7 C 6.0 0.0015295 -0.0002945 0.0000285 8 C 6.0 0.0004447 -0.0006701 0.0027765 9 C 6.0 -0.0004678 0.0000784 0.0008487 10 C 6.0 0.0020941 0.0099494 0.0010170 11 C 6.0 -0.0009543 0.0026713 -0.0008827 12 C 6.0 -0.0015269 -0.0001327 0.0026602 13 C 6.0 0.0004759 0.0002382 0.0002952 14 C 6.0 0.0003772 0.0007831 -0.0014601 15 C 6.0 -0.0008896 -0.0009469 -0.0010362 16 C 6.0 0.0010214 0.0009363 -0.0019839 17 C 6.0 0.0002362 -0.0009781 -0.0011370 18 C 6.0 -0.0008658 -0.0007277 0.0013780 19 C 6.0 0.0008248 0.0014755 0.0017996 20 H 1.0 -0.0004739 0.0008119 -0.0000925 21 H 1.0 0.0001478 -0.0007606 -0.0000710 22 CL 17.0 -0.0000588 -0.0000556 -0.0002949 23 CL 17.0 0.0000046 -0.0000847 0.0000798 24 H 1.0 0.0001001 -0.0003201 0.0000667 25 H 1.0 -0.0000385 0.0002719 0.0002052 26 H 1.0 -0.0005056 -0.0001004 0.0003057 27 H 1.0 -0.0004488 -0.0000006 -0.0000122 28 H 1.0 0.0003576 0.0002819 -0.0002215 29 H 1.0 -0.0004179 -0.0006853 -0.0005040 30 O 8.0 -0.0011963 -0.0087749 -0.0004556 MAXIMUM GRADIENT = 0.0099494 RMS GRADIENT = 0.0017828 NSERCH: 21 E= -1794.5333580954 GRAD. MAX= 0.0099494 R.M.S.= 0.0017828 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0001047329 PREDICTED ENERGY CHANGE WAS -0.0002190916 RATIO= -0.478 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 258.829481 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05002715 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6948274677 1.9964112673 0.0081662733 N 7.0 1.1521271857 1.4607984046 -0.0080101943 N 7.0 -1.1522132282 -1.4603122450 0.0063093276 C 6.0 0.6572271349 0.1750209354 -0.0153001636 C 6.0 -0.6560123067 -0.1756172986 0.0154637637 C 6.0 2.9924644571 0.0934363000 -0.0074204158 C 6.0 -2.9933174867 -0.0932553599 0.0062807358 C 6.0 2.5365992319 1.4360502921 -0.0022677973 C 6.0 -2.5369321989 -1.4356687712 0.0099831868 C 6.0 1.8045836491 -0.7804214884 -0.0171126765 C 6.0 -1.8045083758 0.7777015947 0.0207951437 C 6.0 4.3664575750 -0.1553675960 0.0017050104 C 6.0 -4.3664693331 0.1551694235 0.0002798820 C 6.0 3.4221871138 2.5099658711 -0.0017553476 C 6.0 -3.4218200379 -2.5099535579 0.0098119074 C 6.0 5.2657150699 0.9049618645 0.0040663016 C 6.0 -5.2661636129 -0.9049364218 -0.0082089368 C 6.0 4.7845651292 2.2197649016 -0.0040680590 C 6.0 -4.7845517942 -2.2202567459 0.0033507604 H 1.0 0.5481084334 2.2699900112 0.0016515758 H 1.0 -0.5479475129 -2.2695236222 -0.0002091096 CL 17.0 4.9736794717 -1.7934571259 -0.0007851956 CL 17.0 -4.9737999117 1.7933244599 -0.0030143047 H 1.0 3.0669873118 3.5335762776 -0.0027906805 H 1.0 -3.0666901750 -3.5333336121 0.0169014965 H 1.0 6.3295298591 0.7078464122 0.0127442368 H 1.0 -6.3288051434 -0.7081595430 -0.0205423404 H 1.0 5.4982320239 3.0354683072 0.0033121398 H 1.0 -5.4978785737 -3.0357115970 -0.0101337849 O 8.0 1.6946435130 -1.9935113386 -0.0190427349 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8969456 * 3.4990529 2.9749242 * 2.4076749 * 2 N 2.8969456 * 0.0000000 3.7206286 1.3777528 * 2.4388062 * 3 N 3.4990529 3.7206286 0.0000000 2.4390277 * 1.3772219 * 4 C 2.9749242 * 1.3777528 * 2.4390277 * 0.0000000 1.3595924 * 5 C 2.4076749 * 2.4388062 * 1.3772219 * 1.3595924 * 0.0000000 6 C 5.0588795 2.2927103 * 4.4263615 2.3366753 * 3.6584554 7 C 2.4602411 * 4.4271886 2.2931440 * 3.6604527 2.3387739 * 8 C 4.2683820 1.3847051 * 4.6900242 2.2632729 * 3.5763886 9 C 3.5338813 4.6903097 1.3849431 * 3.5773754 2.2639831 * 10 C 4.4673613 2.3342770 * 3.0340481 1.4930842 * 2.5340446 * 11 C 1.2237004 * 3.0346573 2.3311810 * 2.5346930 * 1.4926113 * 12 C 6.4319025 3.5977780 5.6708579 3.7239544 5.0225295 13 C 3.2446732 5.6709473 3.5973962 5.0237598 3.7252036 14 C 5.1427303 2.5007926 * 6.0570877 3.6189992 4.8830691 15 C 4.8259538 6.0570770 2.5005748 * 4.8834767 3.6192334 16 C 7.0455966 4.1509885 6.8399072 4.6659779 6.0195213 17 C 4.6013616 6.8404063 4.1512939 6.0210395 4.6675434 18 C 6.4832527 3.7108828 6.9848703 4.6060854 5.9445875 19 C 5.2274955 6.9853027 3.7109848 5.9456422 4.6071179 20 H 2.2595684 * 1.0098134 * 4.0995451 2.0978774 * 2.7260031 * 21 H 4.4174205 4.0994655 1.0099518 * 2.7255223 * 2.0967516 * 22 CL 7.6702130 5.0194116 6.1349488 4.7441414 5.8575677 23 CL 3.2852747 6.1349475 5.0190401 5.8589694 4.7455624 24 H 5.0037862 2.8219009 * 6.5376340 4.1336418 5.2553950 25 H 5.6973820 6.5376139 2.8218348 * 5.2555200 4.1334766 26 H 8.1271601 5.2319084 7.7895721 5.6973422 7.0411870 27 H 5.3655640 7.7890233 5.2310189 7.0416392 5.6978484 28 H 7.2677210 4.6225903 8.0274824 5.6229738 6.9416094 29 H 6.3075980 8.0275266 4.6224410 6.9422011 5.6235632 30 O 5.2353354 3.4966701 2.8964698 * 2.4039091 * 2.9717860 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0588795 2.4602411 * 4.2683820 3.5338813 4.4673613 2 N 2.2927103 * 4.4271886 1.3847051 * 4.6903097 2.3342770 * 3 N 4.4263615 2.2931440 * 4.6900242 1.3849431 * 3.0340481 4 C 2.3366753 * 3.6604527 2.2632729 * 3.5773754 1.4930842 * 5 C 3.6584554 2.3387739 * 3.5763886 2.2639831 * 2.5340446 * 6 C 0.0000000 5.9887083 1.4179041 * 5.7369585 1.4747143 * 7 C 5.9887083 0.0000000 5.7374932 1.4178769 * 4.8469165 8 C 1.4179041 * 5.7374932 0.0000000 5.8298921 2.3342696 * 9 C 5.7369585 1.4178769 * 5.8298921 0.0000000 4.3907679 10 C 1.4747143 * 4.8469165 2.3342696 * 4.3907679 0.0000000 11 C 4.8456128 1.4737855 * 4.3908052 2.3314309 * 3.9312504 12 C 1.3963681 * 7.3600386 2.4250790 * 7.0211132 2.6370902 * 13 C 7.3591967 1.3954558 * 7.0208987 2.4244724 * 6.2415966 14 C 2.4544467 * 6.9235486 1.3919629 * 7.1469765 3.6665414 15 C 6.9224982 2.4543955 * 7.1465973 1.3918025 * 5.5052068 16 C 2.4137883 * 8.3191383 2.7803180 * 8.1461581 3.8497268 17 C 8.3187551 2.4134758 * 8.1463711 2.7804158 * 7.0718491 18 C 2.7808109 * 8.1145319 2.3806643 * 8.1833194 4.2286615 19 C 8.1138938 2.7807668 * 8.1833896 2.3806336 * 6.7446460 20 H 3.2729718 4.2575401 2.1562853 * 4.8217686 3.2991048 21 H 4.2565418 3.2735333 4.8213806 2.1567285 * 2.7842618 * 22 CL 2.7359868 * 8.1463965 4.0458720 7.5191367 3.3271123 23 CL 8.1456128 2.7352478 * 7.5188923 4.0453542 7.2505759 24 H 3.4409502 7.0626684 2.1635450 * 7.4898247 4.4949355 25 H 7.0616858 3.4408770 7.4894590 2.1635363 * 5.5954438 26 H 3.3932156 9.3572052 3.8622311 9.1218866 4.7635041 27 H 9.3556825 3.3917996 9.1210397 3.8611529 8.1337105 28 H 3.8645231 9.0496041 3.3659230 9.1953779 5.3107881 29 H 9.0486186 3.8640839 9.1950829 3.3656716 7.6427964 30 O 2.4576055 * 5.0585168 3.5314393 4.2682858 1.2180630 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2237004 * 6.4319025 3.2446732 5.1427303 4.8259538 2 N 3.0346573 3.5977780 5.6709473 2.5007926 * 6.0570770 3 N 2.3311810 * 5.6708579 3.5973962 6.0570877 2.5005748 * 4 C 2.5346930 * 3.7239544 5.0237598 3.6189992 4.8834767 5 C 1.4926113 * 5.0225295 3.7252036 4.8830691 3.6192334 6 C 4.8456128 1.3963681 * 7.3591967 2.4544467 * 6.9224982 7 C 1.4737855 * 7.3600386 1.3954558 * 6.9235486 2.4543955 * 8 C 4.3908052 2.4250790 * 7.0208987 1.3919629 * 7.1465973 9 C 2.3314309 * 7.0211132 2.4244724 * 7.1469765 1.3918025 * 10 C 3.9312504 2.6370902 * 6.2415966 3.6665414 5.5052068 11 C 0.0000000 6.2411380 2.6365908 * 5.5063231 3.6639451 12 C 6.2411380 0.0000000 8.7384465 2.8276600 * 8.1364248 13 C 2.6365908 * 8.7384465 0.0000000 8.1368446 2.8276021 * 14 C 5.5063231 2.8276600 * 8.1368446 0.0000000 8.4876474 15 C 3.6639451 8.1364248 2.8276021 * 8.4876474 0.0000000 16 C 7.0713884 1.3903123 * 9.6613239 2.4443132 * 9.3346101 17 C 3.8490478 9.6617464 1.3904482 * 9.3353649 2.4449965 * 18 C 6.7450763 2.4116595 * 9.3810450 1.3929450 * 9.4718101 19 C 4.2271406 9.3810843 2.4119394 * 9.4723596 1.3931991 * 20 H 2.7860540 * 4.5235108 5.3502843 2.8840819 * 6.2135545 21 H 3.2962051 5.3498632 4.5233003 6.2133317 2.8839297 * 22 CL 7.2494933 1.7470152 * 9.5412539 4.5745578 8.4260247 23 CL 3.3281324 9.5413748 1.7471157 * 8.4265162 4.5746047 24 H 5.5970413 3.9111316 8.1651650 1.0834880 * 8.8673013 25 H 4.4920087 8.1647150 3.9108512 8.8672062 1.0832701 * 26 H 8.1343422 2.1445077 * 10.7102757 3.4205974 10.2685476 27 H 4.7622215 10.7095620 2.1439525 * 10.2683267 3.4202259 28 H 7.6438101 3.3856092 10.2765979 2.1415277 * 10.5032888 29 H 5.3088662 10.2762663 3.3855453 10.5034366 2.1416905 * 30 O 4.4637733 3.2431147 6.4307302 4.8234855 5.1425426 16 C 17 C 18 C 19 C 20 H 1 O 7.0455966 4.6013616 6.4832527 5.2274955 2.2595684 * 2 N 4.1509885 6.8404063 3.7108828 6.9853027 1.0098134 * 3 N 6.8399072 4.1512939 6.9848703 3.7109848 4.0995451 4 C 4.6659779 6.0210395 4.6060854 5.9456422 2.0978774 * 5 C 6.0195213 4.6675434 5.9445875 4.6071179 2.7260031 * 6 C 2.4137883 * 8.3187551 2.7808109 * 8.1138938 3.2729718 7 C 8.3191383 2.4134758 * 8.1145319 2.7807668 * 4.2575401 8 C 2.7803180 * 8.1463711 2.3806643 * 8.1833896 2.1562853 * 9 C 8.1461581 2.7804158 * 8.1833194 2.3806336 * 4.8217686 10 C 3.8497268 7.0718491 4.2286615 6.7446460 3.2991048 11 C 7.0713884 3.8490478 6.7450763 4.2271406 2.7860540 * 12 C 1.3903123 * 9.6617464 2.4116595 * 9.3810843 4.5235108 13 C 9.6613239 1.3904482 * 9.3810450 2.4119394 * 5.3502843 14 C 2.4443132 * 9.3353649 1.3929450 * 9.4723596 2.8840819 * 15 C 9.3346101 2.4449965 * 9.4718101 1.3931991 * 6.2135545 16 C 0.0000000 10.6862693 1.4000994 * 10.5249635 4.9111221 17 C 10.6862693 0.0000000 10.5252517 1.4007680 * 6.6246520 18 C 1.4000994 * 10.5252517 0.0000000 10.5490211 4.2367583 19 C 10.5249635 1.4007680 * 10.5490211 0.0000000 6.9713402 20 H 4.9111221 6.6246520 4.2367583 6.9713402 0.0000000 21 H 6.6238998 4.9115909 6.9706110 4.2368922 4.6699600 22 CL 2.7141801 * 10.2783224 4.0176767 9.7675612 6.0081018 23 CL 10.2779816 2.7140588 * 9.7676784 4.0180455 5.5424456 24 H 3.4269614 9.4414950 2.1624467 * 9.7341306 2.8180527 * 25 H 9.4407420 3.4273584 9.7334882 2.1622680 * 6.8370730 26 H 1.0819574 * 11.7073317 2.1617345 * 11.4933323 5.9887603 27 H 11.7062234 1.0807776 * 11.4926068 2.1614179 * 7.4941182 28 H 2.1431571 * 11.4629462 1.0838574 * 11.5480859 5.0089603 29 H 11.4622885 2.1433381 * 11.5476716 1.0835052 * 8.0439149 30 O 4.5993731 7.0454204 5.2248958 6.4832003 4.4150215 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4174205 7.6702130 3.2852747 5.0037862 5.6973820 2 N 4.0994655 5.0194116 6.1349475 2.8219009 * 6.5376139 3 N 1.0099518 * 6.1349488 5.0190401 6.5376340 2.8218348 * 4 C 2.7255223 * 4.7441414 5.8589694 4.1336418 5.2555200 5 C 2.0967516 * 5.8575677 4.7455624 5.2553950 4.1334766 6 C 4.2565418 2.7359868 * 8.1456128 3.4409502 7.0616858 7 C 3.2735333 8.1463965 2.7352478 * 7.0626684 3.4408770 8 C 4.8213806 4.0458720 7.5188923 2.1635450 * 7.4894590 9 C 2.1567285 * 7.5191367 4.0453542 7.4898247 2.1635363 * 10 C 2.7842618 * 3.3271123 7.2505759 4.4949355 5.5954438 11 C 3.2962051 7.2494933 3.3281324 5.5970413 4.4920087 12 C 5.3498632 1.7470152 * 9.5413748 3.9111316 8.1647150 13 C 4.5233003 9.5412539 1.7471157 * 8.1651650 3.9108512 14 C 6.2133317 4.5745578 8.4265162 1.0834880 * 8.8672062 15 C 2.8839297 * 8.4260247 4.5746047 8.8673013 1.0832701 * 16 C 6.6238998 2.7141801 * 10.2779816 3.4269614 9.4407420 17 C 4.9115909 10.2783224 2.7140588 * 9.4414950 3.4273584 18 C 6.9706110 4.0176767 9.7676784 2.1624467 * 9.7334882 19 C 4.2368922 9.7675612 4.0180455 9.7341306 2.1622680 * 20 H 4.6699600 6.0081018 5.5424456 2.8180527 * 6.8370730 21 H 0.0000000 5.5421119 6.0079041 6.8369386 2.8180797 * 22 CL 5.5421119 0.0000000 10.5743725 5.6579823 8.2264833 23 CL 6.0079041 10.5743725 0.0000000 8.2269518 5.6578044 24 H 6.8369386 5.6579823 8.2269518 0.0000000 9.3575426 25 H 2.8180797 * 8.2264833 5.6578044 9.3575426 0.0000000 26 H 7.4943042 2.8451771 * 11.3553412 4.3161527 10.3090531 27 H 5.9880369 11.3544890 2.8449549 * 10.3089065 4.3156001 28 H 8.0435837 4.8573339 10.5454452 2.4817533 * 10.7938517 29 H 5.0088881 10.5449899 4.8573963 10.7940968 2.4817404 * 30 O 2.2595911 * 3.2851837 7.6686713 5.6949354 5.0042625 26 H 27 H 28 H 29 H 30 O 1 O 8.1271601 5.3655640 7.2677210 6.3075980 5.2353354 2 N 5.2319084 7.7890233 4.6225903 8.0275266 3.4966701 3 N 7.7895721 5.2310189 8.0274824 4.6224410 2.8964698 * 4 C 5.6973422 7.0416392 5.6229738 6.9422011 2.4039091 * 5 C 7.0411870 5.6978484 6.9416094 5.6235632 2.9717860 * 6 C 3.3932156 9.3556825 3.8645231 9.0486186 2.4576055 * 7 C 9.3572052 3.3917996 9.0496041 3.8640839 5.0585168 8 C 3.8622311 9.1210397 3.3659230 9.1950829 3.5314393 9 C 9.1218866 3.8611529 9.1953779 3.3656716 4.2682858 10 C 4.7635041 8.1337105 5.3107881 7.6427964 1.2180630 * 11 C 8.1343422 4.7622215 7.6438101 5.3088662 4.4637733 12 C 2.1445077 * 10.7095620 3.3856092 10.2762663 3.2431147 13 C 10.7102757 2.1439525 * 10.2765979 3.3855453 6.4307302 14 C 3.4205974 10.2683267 2.1415277 * 10.5034366 4.8234855 15 C 10.2685476 3.4202259 10.5032888 2.1416905 * 5.1425426 16 C 1.0819574 * 11.7062234 2.1431571 * 11.4622885 4.5993731 17 C 11.7073317 1.0807776 * 11.4629462 2.1433381 * 7.0454204 18 C 2.1617345 * 11.4926068 1.0838574 * 11.5476716 5.2248958 19 C 11.4933323 2.1614179 * 11.5480859 1.0835052 * 6.4832003 20 H 5.9887603 7.4941182 5.0089603 8.0439149 4.4150215 21 H 7.4943042 5.9880369 8.0435837 5.0088881 2.2595911 * 22 CL 2.8451771 * 11.3544890 4.8573339 10.5449899 3.2851837 23 CL 11.3553412 2.8449549 * 10.5454452 4.8573963 7.6686713 24 H 4.3161527 10.3089065 2.4817533 * 10.7940968 5.6949354 25 H 10.3090531 4.3156001 10.7938517 2.4817404 * 5.0042625 26 H 0.0000000 12.7373320 2.4716328 * 12.4057382 5.3647475 27 H 12.7373320 0.0000000 12.4054072 2.4714461 * 8.1257529 28 H 2.4716328 * 12.4054072 0.0000000 12.5608063 6.3054279 29 H 12.4057382 2.4714461 * 12.5608063 0.0000000 7.2676430 30 O 5.3647475 8.1257529 6.3054279 7.2676430 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.14 TOTAL CPU TIME= 26037.0 ( 434.0 MIN) TOTAL WALL CLOCK TIME= 26037.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.05 TOTAL CPU TIME= 26038.1 ( 434.0 MIN) TOTAL WALL CLOCK TIME= 26038.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5331286016 -1794.5331286016 0.026102160 0.003586198 1564829041 57209280 2 1 0 -1794.5338172804 -0.0006886788 0.006583918 0.002188653 1564836956 57208848 3 2 0 -1794.5336845644 0.0001327160 0.004957602 0.004699440 1564841762 57207848 4 3 0 -1794.5338762779 -0.0001917135 0.000709983 0.000571082 1564838164 57208613 5 4 0 -1794.5338792413 -0.0000029634 0.000344572 0.000293976 1564837942 57208578 6 5 0 -1794.5338802714 -0.0000010301 0.000094421 0.000126301 1564838474 57208531 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5332832526 0.0005970187 0.018143598 0.003627739 1564838333 57208541 8 7 0 -1794.5333831471 -0.0000998945 0.001021507 0.000353917 1564828397 57209696 9 8 0 -1794.5333810524 0.0000020947 0.000604786 0.000468611 1564828577 57209676 10 9 0 -1794.5333862719 -0.0000052195 0.000151459 0.000140591 1564828562 57209639 11 10 0 -1794.5333864245 -0.0000001526 0.000078692 0.000129753 1564828612 57209647 12 11 0 -1794.5333865706 -0.0000001461 0.000019678 0.000033707 1564828542 57209652 13 12 0 -1794.5333865826 -0.0000000120 0.000008177 0.000007304 1564828605 57209645 14 13 0 -1794.5333865835 -0.0000000008 0.000004619 0.000003712 1564828603 57209644 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 985.2 SECONDS ( 70.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.9, LAST ITERATION= 79.9 TIME TO SOLVE SCF EQUATIONS= 14.8 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5333865835 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7743241068 TOTAL ELECTRON NUMBER = 167.9988729179 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1003.99 TOTAL CPU TIME= 27042.1 ( 450.7 MIN) TOTAL WALL CLOCK TIME= 27042.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.96 TOTAL CPU TIME= 27043.0 ( 450.7 MIN) TOTAL WALL CLOCK TIME= 27043.0 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.85 TOTAL CPU TIME= 27188.9 ( 453.1 MIN) TOTAL WALL CLOCK TIME= 27188.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.78 TOTAL CPU TIME= 27277.7 ( 454.6 MIN) TOTAL WALL CLOCK TIME= 27277.7 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 22 ENERGY= -1794.5333866 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0003579 0.0004636 -0.0012178 2 N 7.0 -0.0010629 0.0016027 0.0001005 3 N 7.0 0.0009754 -0.0006938 -0.0009498 4 C 6.0 0.0021748 0.0001628 -0.0019131 5 C 6.0 -0.0011515 -0.0009219 0.0013504 6 C 6.0 -0.0009917 -0.0002248 -0.0005134 7 C 6.0 -0.0004583 0.0006304 -0.0017368 8 C 6.0 -0.0000905 0.0004761 0.0008408 9 C 6.0 -0.0001909 -0.0001199 0.0006838 10 C 6.0 -0.0012437 -0.0077054 -0.0001205 11 C 6.0 0.0005079 -0.0006343 0.0029659 12 C 6.0 0.0009132 0.0001016 0.0008252 13 C 6.0 -0.0000199 -0.0004051 0.0002777 14 C 6.0 -0.0004175 -0.0006033 0.0003898 15 C 6.0 0.0008349 0.0005338 -0.0004377 16 C 6.0 -0.0005877 -0.0007466 0.0001439 17 C 6.0 -0.0005811 0.0013343 -0.0005838 18 C 6.0 0.0008109 0.0007818 -0.0015659 19 C 6.0 -0.0009836 -0.0014103 0.0015115 20 H 1.0 0.0006672 -0.0007934 0.0000303 21 H 1.0 -0.0003706 0.0007931 -0.0000847 22 CL 17.0 -0.0000052 0.0000423 -0.0001788 23 CL 17.0 -0.0000048 -0.0000106 0.0000106 24 H 1.0 0.0000336 0.0001319 -0.0000265 25 H 1.0 -0.0001131 -0.0000053 0.0001744 26 H 1.0 0.0000630 0.0001244 0.0001783 27 H 1.0 0.0007003 -0.0002841 -0.0001112 28 H 1.0 -0.0001985 -0.0001736 0.0004100 29 H 1.0 0.0003351 0.0003667 -0.0005828 30 O 8.0 0.0008130 0.0071869 0.0001297 MAXIMUM GRADIENT = 0.0077054 RMS GRADIENT = 0.0013694 NSERCH: 22 E= -1794.5333865835 GRAD. MAX= 0.0077054 R.M.S.= 0.0013694 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000284881 PREDICTED ENERGY CHANGE WAS -0.0002848022 RATIO= 0.100 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 199.559874 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08816173 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6942603232 1.9971195970 0.0125593860 N 7.0 1.1527966951 1.4594761305 -0.0081885092 N 7.0 -1.1527635278 -1.4591967947 0.0102357344 C 6.0 0.6560397275 0.1744615939 -0.0067875139 C 6.0 -0.6558876012 -0.1742779753 0.0081869160 C 6.0 2.9930714885 0.0936956812 0.0004839484 C 6.0 -2.9930267130 -0.0935277408 0.0112220172 C 6.0 2.5370461500 1.4361210246 -0.0091330200 C 6.0 -2.5372225557 -1.4359274052 0.0077242160 C 6.0 1.8055072954 -0.7778745641 -0.0195294818 C 6.0 -1.8056232598 0.7777579750 0.0126263330 C 6.0 4.3664430401 -0.1553767765 -0.0081186716 C 6.0 -4.3661304455 0.1551811240 0.0010528923 C 6.0 3.4221543030 2.5105245808 -0.0030859449 C 6.0 -3.4218885339 -2.5106577153 0.0139667609 C 6.0 5.2662399335 0.9054222898 0.0082631258 C 6.0 -5.2661857303 -0.9054244349 -0.0052967048 C 6.0 4.7836931989 2.2193080404 0.0018855641 C 6.0 -4.7833606950 -2.2194507295 -0.0061467376 H 1.0 0.5476418862 2.2700637659 0.0013085884 H 1.0 -0.5480485660 -2.2700410403 -0.0000635804 CL 17.0 4.9738754535 -1.7934145995 0.0009577389 CL 17.0 -4.9739604527 1.7933103864 -0.0034810760 H 1.0 3.0665276380 3.5336263681 -0.0021859254 H 1.0 -3.0656733547 -3.5335008577 0.0164362583 H 1.0 6.3296740907 0.7077834381 0.0115847610 H 1.0 -6.3293398724 -0.7077546265 -0.0209389818 H 1.0 5.4981280172 3.0352260933 0.0009282213 H 1.0 -5.4979992753 -3.0354267313 -0.0070328033 O 8.0 1.6937019894 -1.9972260981 -0.0192735111 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8974514 * 3.4984778 2.9742843 * 2.4069077 * 2 N 2.8974514 * 0.0000000 3.7194891 1.3776908 * 2.4373673 * 3 N 3.4984778 3.7194891 0.0000000 2.4373959 * 1.3776452 * 4 C 2.9742843 * 1.3776908 * 2.4373959 * 0.0000000 1.3575702 * 5 C 2.4069077 * 2.4373673 * 1.3776452 * 1.3575702 * 0.0000000 6 C 5.0590758 2.2917336 * 4.4271343 2.3384383 * 3.6587937 7 C 2.4612197 * 4.4271943 2.2916417 * 3.6589382 2.3385357 * 8 C 4.2683890 1.3844468 * 4.6901957 2.2649449 * 3.5761027 9 C 3.5350276 4.6904005 1.3846568 * 3.5763791 2.2652110 * 10 C 4.4665418 2.3306432 * 3.0358610 1.4927767 * 2.5344747 * 11 C 1.2244364 * 3.0360207 2.3302786 * 2.5345864 * 1.4927439 * 12 C 6.4316245 3.5965640 5.6711484 3.7250353 5.0223927 13 C 3.2452673 5.6709636 3.5961128 5.0222133 3.7248485 14 C 5.1421326 2.5009424 * 6.0571229 3.6205792 4.8824909 15 C 4.8275001 6.0572435 2.5009023 * 4.8826013 3.6206995 16 C 7.0455933 4.1506218 6.8406895 4.6678128 6.0197464 17 C 4.6025788 6.8407674 4.1505599 6.0198763 4.6679338 18 C 6.4817716 3.7095627 6.9837659 4.6064081 5.9429229 19 C 5.2270791 6.9837291 3.7093787 5.9428860 4.6064055 20 H 2.2584841 * 1.0116100 * 4.0986391 2.0984194 * 2.7245802 * 21 H 4.4184410 4.0990534 1.0115605 * 2.7249710 * 2.0985519 * 22 CL 7.6702229 5.0181695 6.1357553 4.7451346 5.8579764 23 CL 3.2860658 6.1358472 5.0180212 5.8581212 4.7452390 24 H 5.0026166 2.8221448 * 6.5368842 4.1345449 5.2540496 25 H 5.6981182 6.5365063 2.8217016 * 5.2536343 4.1341884 26 H 8.1268636 5.2312037 7.7899087 5.6986750 7.0410309 27 H 5.3666963 7.7896996 5.2309253 7.0408830 5.6985530 28 H 7.2669285 4.6222262 8.0270967 5.6240423 6.9406684 29 H 6.3083545 8.0272810 4.6223233 6.9408630 5.6242732 30 O 5.2377571 3.4987843 2.8970178 * 2.4068914 * 2.9739646 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0590758 2.4612197 * 4.2683890 3.5350276 4.4665418 2 N 2.2917336 * 4.4271943 1.3844468 * 4.6904005 2.3306432 * 3 N 4.4271343 2.2916417 * 4.6901957 1.3846568 * 3.0358610 4 C 2.3384383 * 3.6589382 2.2649449 * 3.5763791 1.4927767 * 5 C 3.6587937 2.3385357 * 3.5761027 2.2652110 * 2.5344747 * 6 C 0.0000000 5.9890349 1.4178002 * 5.7379396 1.4732087 * 7 C 5.9890349 0.0000000 5.7377649 1.4176765 * 4.8471853 8 C 1.4178002 * 5.7377649 0.0000000 5.8307074 2.3317448 * 9 C 5.7379396 1.4176765 * 5.8307074 0.0000000 4.3923887 10 C 1.4732087 * 4.8471853 2.3317448 * 4.3923887 0.0000000 11 C 4.8472219 1.4727755 * 4.3923448 2.3314512 * 3.9320847 12 C 1.3958010 * 7.3597551 2.4247803 * 7.0214428 2.6355314 * 13 C 7.3594588 1.3954832 * 7.0210226 2.4241648 * 6.2418049 14 C 2.4546256 * 6.9235714 1.3920474 * 7.1476411 3.6643399 15 C 6.9234782 2.4548823 * 7.1474820 1.3920194 * 5.5072068 16 C 2.4137637 * 8.3194588 2.7803673 * 8.1471434 3.8484973 17 C 8.3194714 2.4138560 * 8.1469797 2.7800797 * 7.0728575 18 C 2.7793085 * 8.1133636 2.3792701 * 8.1827005 4.2252992 19 C 8.1131737 2.7794147 * 8.1823939 2.3789152 * 6.7447389 20 H 3.2736378 4.2571114 2.1571506 * 4.8219084 3.2973607 21 H 4.2575560 3.2734165 4.8221913 2.1569931 * 2.7867840 * 22 CL 2.7358307 * 8.1462415 4.0457557 7.5196035 3.3272057 23 CL 8.1463061 2.7357764 * 7.5194971 4.0454658 7.2506850 24 H 3.4407159 7.0621969 2.1633140 * 7.4898985 4.4921613 25 H 7.0615295 3.4407441 7.4892097 2.1631344 * 5.5967107 26 H 3.3926603 9.3570749 3.8619854 9.1223554 4.7619568 27 H 9.3568229 3.3925351 9.1219046 3.8615037 8.1351495 28 H 3.8636653 9.0492494 3.3653000 9.1955488 5.3080696 29 H 9.0492953 3.8639346 9.1954716 3.3652362 7.6444690 30 O 2.4618500 * 5.0586978 3.5354214 4.2680801 1.2244667 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2244364 * 6.4316245 3.2452673 5.1421326 4.8275001 2 N 3.0360207 3.5965640 5.6709636 2.5009424 * 6.0572435 3 N 2.3302786 * 5.6711484 3.5961128 6.0571229 2.5009023 * 4 C 2.5345864 * 3.7250353 5.0222133 3.6205792 4.8826013 5 C 1.4927439 * 5.0223927 3.7248485 4.8824909 3.6206995 6 C 4.8472219 1.3958010 * 7.3594588 2.4546256 * 6.9234782 7 C 1.4727755 * 7.3597551 1.3954832 * 6.9235714 2.4548823 * 8 C 4.3923448 2.4247803 * 7.0210226 1.3920474 * 7.1474820 9 C 2.3314512 * 7.0214428 2.4241648 * 7.1476411 1.3920194 * 10 C 3.9320847 2.6355314 * 6.2418049 3.6643399 5.5072068 11 C 0.0000000 6.2422410 2.6351343 * 5.5074845 3.6641497 12 C 6.2422410 0.0000000 8.7380988 2.8282038 * 8.1367036 13 C 2.6351343 * 8.7380988 0.0000000 8.1366479 2.8281542 * 14 C 5.5074845 2.8282038 * 8.1366479 0.0000000 8.4884324 15 C 3.6641497 8.1367036 2.8281542 * 8.4884324 0.0000000 16 C 7.0730168 1.3911138 * 9.6615461 2.4448178 * 9.3355884 17 C 3.8482356 9.6617864 1.3910514 * 9.3357359 2.4451129 * 18 C 6.7451667 2.4110839 * 9.3797598 1.3923433 * 9.4712351 19 C 4.2249891 9.3797289 2.4110183 * 9.4711748 1.3924125 * 20 H 2.7865681 * 4.5239466 5.3495689 2.8845558 * 6.2139062 21 H 3.2970796 5.3501493 4.5232127 6.2142037 2.8839295 * 22 CL 7.2507012 1.7470617 * 9.5411077 4.5751227 8.4263551 23 CL 3.3271560 9.5415167 1.7472680 * 8.4266921 4.5753003 24 H 5.5975784 3.9113373 8.1644540 1.0831475 * 8.8675349 25 H 4.4916248 8.1638642 3.9112402 8.8669348 1.0830990 * 26 H 8.1355983 2.1446934 * 10.7100754 3.4210762 10.2689504 27 H 4.7615004 10.7100447 2.1446056 * 10.2688499 3.4212500 28 H 7.6446767 3.3853714 10.2761011 2.1412601 * 10.5035086 29 H 5.3079567 10.2762791 3.3854351 10.5036532 2.1415087 * 30 O 4.4661876 3.2459325 6.4307728 4.8277972 5.1413990 16 C 17 C 18 C 19 C 20 H 1 O 7.0455933 4.6025788 6.4817716 5.2270791 2.2584841 * 2 N 4.1506218 6.8407674 3.7095627 6.9837291 1.0116100 * 3 N 6.8406895 4.1505599 6.9837659 3.7093787 4.0986391 4 C 4.6678128 6.0198763 4.6064081 5.9428860 2.0984194 * 5 C 6.0197464 4.6679338 5.9429229 4.6064055 2.7245802 * 6 C 2.4137637 * 8.3194714 2.7793085 * 8.1131737 3.2736378 7 C 8.3194588 2.4138560 * 8.1133636 2.7794147 * 4.2571114 8 C 2.7803673 * 8.1469797 2.3792701 * 8.1823939 2.1571506 * 9 C 8.1471434 2.7800797 * 8.1827005 2.3789152 * 4.8219084 10 C 3.8484973 7.0728575 4.2252992 6.7447389 3.2973607 11 C 7.0730168 3.8482356 6.7451667 4.2249891 2.7865681 * 12 C 1.3911138 * 9.6617864 2.4110839 * 9.3797289 4.5239466 13 C 9.6615461 1.3910514 * 9.3797598 2.4110183 * 5.3495689 14 C 2.4448178 * 9.3357359 1.3923433 * 9.4711748 2.8845558 * 15 C 9.3355884 2.4451129 * 9.4712351 1.3924125 * 6.2139062 16 C 0.0000000 10.6869706 1.3997099 * 10.5242345 4.9119713 17 C 10.6869706 0.0000000 10.5244511 1.3999235 * 6.6245272 18 C 1.3997099 * 10.5244511 0.0000000 10.5466186 4.2363554 19 C 10.5242345 1.3999235 * 10.5466186 0.0000000 6.9696043 20 H 4.9119713 6.6245272 4.2363554 6.9696043 0.0000000 21 H 6.6249217 4.9115195 6.9700595 4.2356186 4.6704487 22 CL 2.7146364 * 10.2784930 4.0172270 9.7665354 6.0086105 23 CL 10.2786277 2.7145107 * 9.7669498 4.0172860 5.5421484 24 H 3.4272876 9.4413608 2.1624308 * 9.7323511 2.8180469 * 25 H 9.4405977 3.4277562 9.7317818 2.1627962 * 6.8364931 26 H 1.0816489 * 11.7075484 2.1621419 * 11.4921084 5.9893841 27 H 11.7072910 1.0814873 * 11.4920721 2.1622894 * 7.4940493 28 H 2.1424029 * 11.4629497 1.0845000 * 11.5464578 5.0092701 29 H 11.4629565 2.1425803 * 11.5466669 1.0846778 * 8.0435114 30 O 4.6031677 7.0450169 5.2275858 6.4808871 4.4185563 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4184410 7.6702229 3.2860658 5.0026166 5.6981182 2 N 4.0990534 5.0181695 6.1358472 2.8221448 * 6.5365063 3 N 1.0115605 * 6.1357553 5.0180212 6.5368842 2.8217016 * 4 C 2.7249710 * 4.7451346 5.8581212 4.1345449 5.2536343 5 C 2.0985519 * 5.8579764 4.7452390 5.2540496 4.1341884 6 C 4.2575560 2.7358307 * 8.1463061 3.4407159 7.0615295 7 C 3.2734165 8.1462415 2.7357764 * 7.0621969 3.4407441 8 C 4.8221913 4.0457557 7.5194971 2.1633140 * 7.4892097 9 C 2.1569931 * 7.5196035 4.0454658 7.4898985 2.1631344 * 10 C 2.7867840 * 3.3272057 7.2506850 4.4921613 5.5967107 11 C 3.2970796 7.2507012 3.3271560 5.5975784 4.4916248 12 C 5.3501493 1.7470617 * 9.5415167 3.9113373 8.1638642 13 C 4.5232127 9.5411077 1.7472680 * 8.1644540 3.9112402 14 C 6.2142037 4.5751227 8.4266921 1.0831475 * 8.8669348 15 C 2.8839295 * 8.4263551 4.5753003 8.8675349 1.0830990 * 16 C 6.6249217 2.7146364 * 10.2786277 3.4272876 9.4405977 17 C 4.9115195 10.2784930 2.7145107 * 9.4413608 3.4277562 18 C 6.9700595 4.0172270 9.7669498 2.1624308 * 9.7317818 19 C 4.2356186 9.7665354 4.0172860 9.7323511 2.1627962 * 20 H 4.6704487 6.0086105 5.5421484 2.8180469 * 6.8364931 21 H 0.0000000 5.5424560 6.0082887 6.8372305 2.8169199 * 22 CL 5.5424560 0.0000000 10.5746894 5.6582109 8.2257209 23 CL 6.0082887 10.5746894 0.0000000 8.2266731 5.6583456 24 H 6.8372305 5.6582109 8.2266731 0.0000000 9.3567368 25 H 2.8169199 * 8.2257209 5.6583456 9.3567368 0.0000000 26 H 7.4947077 2.8450474 * 11.3556484 4.3166773 10.3083010 27 H 5.9886980 11.3552549 2.8447644 * 10.3088307 4.3171470 28 H 8.0437623 4.8570167 10.5454735 2.4821549 * 10.7929194 29 H 5.0087799 10.5452747 4.8570908 10.7936835 2.4829092 * 30 O 2.2583717 * 3.2865615 7.6698200 5.6987079 5.0013067 26 H 27 H 28 H 29 H 30 O 1 O 8.1268636 5.3666963 7.2669285 6.3083545 5.2377571 2 N 5.2312037 7.7896996 4.6222262 8.0272810 3.4987843 3 N 7.7899087 5.2309253 8.0270967 4.6223233 2.8970178 * 4 C 5.6986750 7.0408830 5.6240423 6.9408630 2.4068914 * 5 C 7.0410309 5.6985530 6.9406684 5.6242732 2.9739646 * 6 C 3.3926603 9.3568229 3.8636653 9.0492953 2.4618500 * 7 C 9.3570749 3.3925351 9.0492494 3.8639346 5.0586978 8 C 3.8619854 9.1219046 3.3653000 9.1954716 3.5354214 9 C 9.1223554 3.8615037 9.1955488 3.3652362 4.2680801 10 C 4.7619568 8.1351495 5.3080696 7.6444690 1.2244667 * 11 C 8.1355983 4.7615004 7.6446767 5.3079567 4.4661876 12 C 2.1446934 * 10.7100447 3.3853714 10.2762791 3.2459325 13 C 10.7100754 2.1446056 * 10.2761011 3.3854351 6.4307728 14 C 3.4210762 10.2688499 2.1412601 * 10.5036532 4.8277972 15 C 10.2689504 3.4212500 10.5035086 2.1415087 * 5.1413990 16 C 1.0816489 * 11.7072910 2.1424029 * 11.4629565 4.6031677 17 C 11.7075484 1.0814873 * 11.4629497 2.1425803 * 7.0450169 18 C 2.1621419 * 11.4920721 1.0845000 * 11.5466669 5.2275858 19 C 11.4921084 2.1622894 * 11.5464578 1.0846778 * 6.4808871 20 H 5.9893841 7.4940493 5.0092701 8.0435114 4.4185563 21 H 7.4947077 5.9886980 8.0437623 5.0087799 2.2583717 * 22 CL 2.8450474 * 11.3552549 4.8570167 10.5452747 3.2865615 23 CL 11.3556484 2.8447644 * 10.5454735 4.8570908 7.6698200 24 H 4.3166773 10.3088307 2.4821549 * 10.7936835 5.6987079 25 H 10.3083010 4.3171470 10.7929194 2.4829092 * 5.0013067 26 H 0.0000000 12.7379528 2.4715525 * 12.4058787 5.3675196 27 H 12.7379528 0.0000000 12.4056189 2.4717156 * 8.1260039 28 H 2.4715525 * 12.4056189 0.0000000 12.5605615 6.3086956 29 H 12.4058787 2.4717156 * 12.5605615 0.0000000 7.2662630 30 O 5.3675196 8.1260039 6.3086956 7.2662630 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 27277.8 ( 454.6 MIN) TOTAL WALL CLOCK TIME= 27277.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 27278.9 ( 454.6 MIN) TOTAL WALL CLOCK TIME= 27278.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5331581982 -1794.5331581982 0.033175798 0.003082550 1560452694 57210431 2 1 0 -1794.5337846317 -0.0006264335 0.004191089 0.001092356 1560461086 57209165 3 2 0 -1794.5337331346 0.0000514971 0.003248111 0.002373005 1560456465 57209965 4 3 0 -1794.5338072353 -0.0000741007 0.000520693 0.000378319 1560460274 57209328 5 4 0 -1794.5338097735 -0.0000025383 0.000115775 0.000113992 1560459430 57209416 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333156830 0.0004940905 0.018253833 0.003004333 1560459818 57209417 7 6 0 -1794.5334149833 -0.0000993002 0.001127896 0.000300694 1560452171 57210345 8 7 0 -1794.5334111214 0.0000038619 0.000726079 0.000653329 1560452823 57210291 9 8 0 -1794.5334179054 -0.0000067840 0.000225220 0.000334115 1560452528 57210286 10 9 0 -1794.5334186163 -0.0000007109 0.000067989 0.000132227 1560452678 57210284 11 10 0 -1794.5334187449 -0.0000001287 0.000031077 0.000022566 1560452596 57210300 12 11 0 -1794.5334187562 -0.0000000112 0.000012932 0.000006730 1560452600 57210296 13 12 0 -1794.5334187569 -0.0000000007 0.000005091 0.000003275 1560452590 57210298 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 938.0 SECONDS ( 72.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.3, LAST ITERATION= 81.8 TIME TO SOLVE SCF EQUATIONS= 14.0 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334187569 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7706702453 TOTAL ELECTRON NUMBER = 167.9988758251 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 955.82 TOTAL CPU TIME= 28234.7 ( 470.6 MIN) TOTAL WALL CLOCK TIME= 28234.7 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.04 TOTAL CPU TIME= 28235.7 ( 470.6 MIN) TOTAL WALL CLOCK TIME= 28235.7 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 148.12 TOTAL CPU TIME= 28383.8 ( 473.1 MIN) TOTAL WALL CLOCK TIME= 28383.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.97 TOTAL CPU TIME= 28472.8 ( 474.5 MIN) TOTAL WALL CLOCK TIME= 28472.8 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 23 ENERGY= -1794.5334188 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0001418 0.0013628 -0.0001036 2 N 7.0 0.0003299 -0.0006265 0.0002726 3 N 7.0 -0.0001710 0.0007029 0.0001304 4 C 6.0 -0.0010459 -0.0004800 0.0008454 5 C 6.0 0.0011236 0.0005118 0.0002370 6 C 6.0 -0.0003320 -0.0001071 0.0039227 7 C 6.0 0.0003311 0.0003468 0.0008382 8 C 6.0 0.0002805 0.0003551 -0.0020311 9 C 6.0 -0.0005907 -0.0003013 -0.0015469 10 C 6.0 0.0004902 0.0016705 -0.0034833 11 C 6.0 -0.0005829 -0.0018429 0.0001445 12 C 6.0 -0.0000964 -0.0000258 -0.0028137 13 C 6.0 0.0003904 -0.0002174 -0.0004070 14 C 6.0 0.0000654 -0.0001298 0.0003904 15 C 6.0 0.0000130 -0.0000201 0.0018955 16 C 6.0 0.0002941 0.0000878 0.0017530 17 C 6.0 -0.0005606 0.0001388 0.0011749 18 C 6.0 -0.0002782 -0.0000797 -0.0003489 19 C 6.0 0.0004494 0.0001049 -0.0019656 20 H 1.0 -0.0002783 0.0003976 0.0000620 21 H 1.0 0.0002183 -0.0004001 0.0000161 22 CL 17.0 0.0000492 -0.0000492 0.0003950 23 CL 17.0 -0.0000803 0.0000960 -0.0000663 24 H 1.0 0.0000192 -0.0000813 0.0002146 25 H 1.0 0.0000112 0.0001174 -0.0000853 26 H 1.0 -0.0001219 0.0000499 -0.0000508 27 H 1.0 0.0002207 -0.0000633 -0.0002625 28 H 1.0 0.0000973 0.0000693 -0.0003289 29 H 1.0 -0.0001811 -0.0001470 0.0002948 30 O 8.0 -0.0002059 -0.0014403 0.0009067 MAXIMUM GRADIENT = 0.0039227 RMS GRADIENT = 0.0009093 NSERCH: 23 E= -1794.5334187569 GRAD. MAX= 0.0039227 R.M.S.= 0.0009093 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000321734 PREDICTED ENERGY CHANGE WAS -0.0002821509 RATIO= 0.114 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 396.959838 TRIM/QA LAMBDA FOR NON-TS MODES = -0.10025944 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6943079216 1.9960717167 0.0152342440 N 7.0 1.1534801813 1.4596991712 -0.0094016401 N 7.0 -1.1532950609 -1.4600550562 0.0116650152 C 6.0 0.6544517160 0.1758792711 -0.0067317990 C 6.0 -0.6560947434 -0.1746223939 0.0053377303 C 6.0 2.9944536254 0.0943088711 -0.0131185092 C 6.0 -2.9933050959 -0.0943495325 0.0130653913 C 6.0 2.5371968428 1.4356541831 -0.0051137157 C 6.0 -2.5364941937 -1.4358315755 0.0120159735 C 6.0 1.8055107141 -0.7735582281 -0.0093413464 C 6.0 -1.8055216358 0.7784917171 0.0076890794 C 6.0 4.3660188830 -0.1556907523 0.0029871710 C 6.0 -4.3666686199 0.1559222788 0.0004406807 C 6.0 3.4223646193 2.5111044921 -0.0024550260 C 6.0 -3.4223159449 -2.5110128775 0.0080435325 C 6.0 5.2667084409 0.9055132463 0.0010955290 C 6.0 -5.2654007025 -0.9065402700 -0.0079320420 C 6.0 4.7831472908 2.2183253165 0.0037328187 C 6.0 -4.7826081046 -2.2183004304 -0.0009725490 H 1.0 0.5469064432 2.2708859574 0.0010381013 H 1.0 -0.5471301319 -2.2710556029 0.0001757283 CL 17.0 4.9736713419 -1.7934529715 -0.0006607144 CL 17.0 -4.9738203851 1.7935694667 -0.0028880624 H 1.0 3.0665150947 3.5337409916 -0.0033745489 H 1.0 -3.0659855730 -3.5338775271 0.0175147291 H 1.0 6.3300017452 0.7074071149 0.0129965658 H 1.0 -6.3303871624 -0.7069906549 -0.0208573895 H 1.0 5.4976781934 3.0350800436 0.0013843725 H 1.0 -5.4975167883 -3.0354022112 -0.0080645716 O 8.0 1.6939169322 -2.0009137544 -0.0233447485 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8979647 * 3.4982167 2.9715745 * 2.4062206 * 2 N 2.8979647 * 0.0000000 3.7211048 1.3773998 * 2.4383982 * 3 N 3.4982167 3.7211048 0.0000000 2.4381485 * 1.3782544 * 4 C 2.9715745 * 1.3773998 * 2.4381485 * 0.0000000 1.3566610 * 5 C 2.4062206 * 2.4383982 * 1.3782544 * 1.3566610 * 0.0000000 6 C 5.0598410 2.2920488 * 4.4295012 2.3414319 * 3.6604874 7 C 2.4611500 * 4.4284761 2.2914603 * 3.6578061 2.3386012 * 8 C 4.2685026 1.3839322 * 4.6909641 2.2653399 * 3.5763405 9 C 3.5337301 4.6904656 1.3834113 * 3.5749265 2.2641986 * 10 C 4.4632034 2.3264957 * 3.0374744 1.4921043 * 2.5334642 * 11 C 1.2226719 * 3.0364498 2.3316318 * 2.5327492 * 1.4931893 * 12 C 6.4310025 3.5958369 5.6713550 3.7263607 5.0221499 13 C 3.2446696 5.6720344 3.5968428 5.0211651 3.7252708 14 C 5.1425587 2.5006675 * 6.0586277 3.6214137 4.8833411 15 C 4.8269944 6.0584461 2.5005962 * 4.8825856 3.6208711 16 C 7.0459397 4.1504071 6.8419639 4.6696187 6.0204907 17 C 4.6019992 6.8411346 4.1492379 6.0179969 4.6670742 18 C 6.4812773 3.7081221 6.9836876 4.6062808 5.9423527 19 C 5.2248247 6.9831867 3.7076959 5.9408542 4.6048640 20 H 2.2580448 * 1.0129485 * 4.1000877 2.0977796 * 2.7253883 * 21 H 4.4186671 4.1000852 1.0125660 * 2.7260479 * 2.0992694 * 22 CL 7.6695957 5.0176624 6.1360430 4.7469953 5.8578934 23 CL 3.2858085 6.1363934 5.0182366 5.8561406 4.7451661 24 H 5.0030200 2.8215932 * 6.5379678 4.1344040 5.2545084 25 H 5.6975296 6.5376161 2.8211981 * 5.2540020 4.1342856 26 H 8.1271279 5.2309483 7.7908681 5.7004192 7.0415608 27 H 5.3666637 7.7912096 5.2316772 7.0404285 5.6992716 28 H 7.2666632 4.6210386 8.0275644 5.6242277 6.9405423 29 H 6.3071920 8.0275587 4.6210789 6.9396720 5.6234872 30 O 5.2399856 3.5025859 2.8983392 * 2.4123001 * 2.9763598 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0598410 2.4611500 * 4.2685026 3.5337301 4.4632034 2 N 2.2920488 * 4.4284761 1.3839322 * 4.6904656 2.3264957 * 3 N 4.4295012 2.2914603 * 4.6909641 1.3834113 * 3.0374744 4 C 2.3414319 * 3.6578061 2.2653399 * 3.5749265 1.4921043 * 5 C 3.6604874 2.3386012 * 3.5763405 2.2641986 * 2.5334642 * 6 C 0.0000000 5.9907873 1.4171645 * 5.7387582 1.4720030 * 7 C 5.9907873 0.0000000 5.7382657 1.4171279 * 4.8466957 8 C 1.4171645 * 5.7382657 0.0000000 5.8299284 2.3272305 * 9 C 5.7387582 1.4171279 * 5.8299284 0.0000000 4.3922738 10 C 1.4720030 * 4.8466957 2.3272305 * 4.3922738 0.0000000 11 C 4.8485360 1.4740116 * 4.3921783 2.3318592 * 3.9304839 12 C 1.3942562 * 7.3595865 2.4242596 * 7.0202228 2.6340300 * 13 C 7.3613926 1.3960382 * 7.0214744 2.4255624 * 6.2417808 14 C 2.4544088 * 6.9245541 1.3928828 * 7.1474829 3.6610481 15 C 6.9255383 2.4544525 * 7.1478771 1.3930940 * 5.5090128 16 C 2.4127570 * 8.3203181 2.7805254 * 8.1469004 3.8469832 17 C 8.3202716 2.4129884 * 8.1465582 2.7798342 * 7.0721619 18 C 2.7768966 * 8.1130613 2.3784335 * 8.1810808 4.2211204 19 C 8.1136304 2.7772234 * 8.1811335 2.3785403 * 6.7446764 20 H 3.2753894 4.2576497 2.1584499 * 4.8215386 3.2943638 21 H 4.2588662 3.2744446 4.8221155 2.1576164 * 2.7888184 * 22 CL 2.7351605 * 8.1461558 4.0451898 7.5186861 3.3282882 23 CL 8.1474525 2.7362261 * 7.5195404 4.0459625 7.2491045 24 H 3.4402007 7.0629124 2.1638274 * 7.4893659 4.4880947 25 H 7.0635401 3.4402987 7.4894867 2.1638364 * 5.5992464 26 H 3.3915266 9.3577168 3.8621291 9.1218542 4.7607538 27 H 9.3592092 3.3930218 9.1227858 3.8634070 8.1361783 28 H 3.8619268 9.0493239 3.3649153 9.1944053 5.3045208 29 H 9.0503413 3.8628116 9.1949430 3.3655140 7.6452698 30 O 2.4660613 * 5.0602730 3.5385665 4.2681315 1.2324978 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2226719 * 6.4310025 3.2446696 5.1425587 4.8269944 2 N 3.0364498 3.5958369 5.6720344 2.5006675 * 6.0584461 3 N 2.3316318 * 5.6713550 3.5968428 6.0586277 2.5005962 * 4 C 2.5327492 * 3.7263607 5.0211651 3.6214137 4.8825856 5 C 1.4931893 * 5.0221499 3.7252708 4.8833411 3.6208711 6 C 4.8485360 1.3942562 * 7.3613926 2.4544088 * 6.9255383 7 C 1.4740116 * 7.3595865 1.3960382 * 6.9245541 2.4544525 * 8 C 4.3921783 2.4242596 * 7.0214744 1.3928828 * 7.1478771 9 C 2.3318592 * 7.0202228 2.4255624 * 7.1474829 1.3930940 * 10 C 3.9304839 2.6340300 * 6.2417808 3.6610481 5.5090128 11 C 0.0000000 6.2418452 2.6357388 * 5.5075262 3.6653601 12 C 6.2418452 0.0000000 8.7382458 2.8288354 * 8.1366902 13 C 2.6357388 * 8.7382458 0.0000000 8.1373172 2.8292053 * 14 C 5.5075262 2.8288354 * 8.1373172 0.0000000 8.4894891 15 C 3.6653601 8.1366902 2.8292053 * 8.4894891 0.0000000 16 C 7.0733737 1.3919049 * 9.6624966 2.4453098 * 9.3365863 17 C 3.8484205 9.6606489 1.3916236 * 9.3358230 2.4436753 * 18 C 6.7441600 2.4103836 * 9.3793736 1.3919366 * 9.4708123 19 C 4.2242019 9.3782594 2.4103819 * 9.4704198 1.3914585 * 20 H 2.7858935 * 4.5248092 5.3494197 2.8854769 * 6.2146063 21 H 3.2989914 5.3491878 4.5253835 6.2149779 2.8851923 * 22 CL 7.2506846 1.7468600 * 9.5415940 4.5755623 8.4265990 23 CL 3.3269523 9.5410821 1.7465774 * 8.4267894 4.5756655 24 H 5.5971656 3.9116054 8.1646735 1.0827812 * 8.8681513 25 H 4.4928159 8.1637643 3.9123766 8.8679702 1.0831958 * 26 H 8.1358357 2.1452894 * 10.7108847 3.4216833 10.2696617 27 H 4.7625498 10.7106303 2.1450554 * 10.2699875 3.4223106 28 H 7.6438837 3.3855094 10.2759373 2.1404419 * 10.5035940 29 H 5.3081883 10.2753198 3.3857705 10.5037161 2.1404911 * 30 O 4.4690187 3.2474098 6.4329779 4.8317985 5.1416948 16 C 17 C 18 C 19 C 20 H 1 O 7.0459397 4.6019992 6.4812773 5.2248247 2.2580448 * 2 N 4.1504071 6.8411346 3.7081221 6.9831867 1.0129485 * 3 N 6.8419639 4.1492379 6.9836876 3.7076959 4.1000877 4 C 4.6696187 6.0179969 4.6062808 5.9408542 2.0977796 * 5 C 6.0204907 4.6670742 5.9423527 4.6048640 2.7253883 * 6 C 2.4127570 * 8.3202716 2.7768966 * 8.1136304 3.2753894 7 C 8.3203181 2.4129884 * 8.1130613 2.7772234 * 4.2576497 8 C 2.7805254 * 8.1465582 2.3784335 * 8.1811335 2.1584499 * 9 C 8.1469004 2.7798342 * 8.1810808 2.3785403 * 4.8215386 10 C 3.8469832 7.0721619 4.2211204 6.7446764 3.2943638 11 C 7.0733737 3.8484205 6.7441600 4.2242019 2.7858935 * 12 C 1.3919049 * 9.6606489 2.4103836 * 9.3782594 4.5248092 13 C 9.6624966 1.3916236 * 9.3793736 2.4103819 * 5.3494197 14 C 2.4453098 * 9.3358230 1.3919366 * 9.4704198 2.8854769 * 15 C 9.3365863 2.4436753 * 9.4708123 1.3914585 * 6.2146063 16 C 0.0000000 10.6868584 1.3990403 * 10.5236391 4.9133261 17 C 10.6868584 0.0000000 10.5232237 1.3978025 * 6.6241250 18 C 1.3990403 * 10.5232237 0.0000000 10.5445411 4.2365678 19 C 10.5236391 1.3978025 * 10.5445411 0.0000000 6.9682511 20 H 4.9133261 6.6241250 4.2365678 6.9682511 0.0000000 21 H 6.6250517 4.9116235 6.9689605 4.2358067 4.6718465 22 CL 2.7148283 * 10.2774152 4.0163022 9.7655253 6.0095841 23 CL 10.2789635 2.7158124 * 9.7662111 4.0164245 5.5413240 24 H 3.4276015 9.4412361 2.1626824 * 9.7311213 2.8183772 * 25 H 9.4415173 3.4265107 9.7312340 2.1628402 * 6.8372903 26 H 1.0816563 * 11.7072039 2.1623409 * 11.4913036 5.9907262 27 H 11.7086838 1.0835974 * 11.4921158 2.1633476 * 7.4943576 28 H 2.1420555 * 11.4621257 1.0851950 * 11.5447953 5.0094045 29 H 11.4629596 2.1414787 * 11.5452954 1.0857256 * 8.0431231 30 O 4.6057306 7.0448558 5.2293456 6.4802110 4.4231776 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4186671 7.6695957 3.2858085 5.0030200 5.6975296 2 N 4.1000852 5.0176624 6.1363934 2.8215932 * 6.5376161 3 N 1.0125660 * 6.1360430 5.0182366 6.5379678 2.8211981 * 4 C 2.7260479 * 4.7469953 5.8561406 4.1344040 5.2540020 5 C 2.0992694 * 5.8578934 4.7451661 5.2545084 4.1342856 6 C 4.2588662 2.7351605 * 8.1474525 3.4402007 7.0635401 7 C 3.2744446 8.1461558 2.7362261 * 7.0629124 3.4402987 8 C 4.8221155 4.0451898 7.5195404 2.1638274 * 7.4894867 9 C 2.1576164 * 7.5186861 4.0459625 7.4893659 2.1638364 * 10 C 2.7888184 * 3.3282882 7.2491045 4.4880947 5.5992464 11 C 3.2989914 7.2506846 3.3269523 5.5971656 4.4928159 12 C 5.3491878 1.7468600 * 9.5410821 3.9116054 8.1637643 13 C 4.5253835 9.5415940 1.7465774 * 8.1646735 3.9123766 14 C 6.2149779 4.5755623 8.4267894 1.0827812 * 8.8679702 15 C 2.8851923 * 8.4265990 4.5756655 8.8681513 1.0831958 * 16 C 6.6250517 2.7148283 * 10.2789635 3.4276015 9.4415173 17 C 4.9116235 10.2774152 2.7158124 * 9.4412361 3.4265107 18 C 6.9689605 4.0163022 9.7662111 2.1626824 * 9.7312340 19 C 4.2358067 9.7655253 4.0164245 9.7311213 2.1628402 * 20 H 4.6718465 6.0095841 5.5413240 2.8183772 * 6.8372903 21 H 0.0000000 5.5414216 6.0097232 6.8376976 2.8177389 * 22 CL 5.5414216 0.0000000 10.5744658 5.6582902 8.2259037 23 CL 6.0097232 10.5744658 0.0000000 8.2264933 5.6587933 24 H 6.8376976 5.6582902 8.2264933 0.0000000 9.3573090 25 H 2.8177389 * 8.2259037 5.6587933 9.3573090 0.0000000 26 H 7.4944211 2.8450167 * 11.3558970 4.3172649 10.3088842 27 H 5.9910603 11.3561678 2.8448897 * 10.3095045 4.3184580 28 H 8.0433068 4.8568836 10.5448399 2.4817815 * 10.7929514 29 H 5.0090540 10.5445850 4.8572886 10.7933455 2.4822321 * 30 O 2.2573927 * 3.2863876 7.6718474 5.7023528 5.0008319 26 H 27 H 28 H 29 H 30 O 1 O 8.1271279 5.3666637 7.2666632 6.3071920 5.2399856 2 N 5.2309483 7.7912096 4.6210386 8.0275587 3.5025859 3 N 7.7908681 5.2316772 8.0275644 4.6210789 2.8983392 * 4 C 5.7004192 7.0404285 5.6242277 6.9396720 2.4123001 * 5 C 7.0415608 5.6992716 6.9405423 5.6234872 2.9763598 * 6 C 3.3915266 9.3592092 3.8619268 9.0503413 2.4660613 * 7 C 9.3577168 3.3930218 9.0493239 3.8628116 5.0602730 8 C 3.8621291 9.1227858 3.3649153 9.1949430 3.5385665 9 C 9.1218542 3.8634070 9.1944053 3.3655140 4.2681315 10 C 4.7607538 8.1361783 5.3045208 7.6452698 1.2324978 * 11 C 8.1358357 4.7625498 7.6438837 5.3081883 4.4690187 12 C 2.1452894 * 10.7106303 3.3855094 10.2753198 3.2474098 13 C 10.7108847 2.1450554 * 10.2759373 3.3857705 6.4329779 14 C 3.4216833 10.2699875 2.1404419 * 10.5037161 4.8317985 15 C 10.2696617 3.4223106 10.5035940 2.1404911 * 5.1416948 16 C 1.0816563 * 11.7086838 2.1420555 * 11.4629596 4.6057306 17 C 11.7072039 1.0835974 * 11.4621257 2.1414787 * 7.0448558 18 C 2.1623409 * 11.4921158 1.0851950 * 11.5452954 5.2293456 19 C 11.4913036 2.1633476 * 11.5447953 1.0857256 * 6.4802110 20 H 5.9907262 7.4943576 5.0094045 8.0431231 4.4231776 21 H 7.4944211 5.9910603 8.0433068 5.0090540 2.2573927 * 22 CL 2.8450167 * 11.3561678 4.8568836 10.5445850 3.2863876 23 CL 11.3558970 2.8448897 * 10.5448399 4.8572886 7.6718474 24 H 4.3172649 10.3095045 2.4817815 * 10.7933455 5.7023528 25 H 10.3088842 4.3184580 10.7929514 2.4822321 * 5.0008319 26 H 0.0000000 12.7391960 2.4720353 * 12.4056140 5.3693207 27 H 12.7391960 0.0000000 12.4059146 2.4729208 * 8.1279579 28 H 2.4720353 * 12.4059146 0.0000000 12.5596639 6.3111366 29 H 12.4056140 2.4729208 * 12.5596639 0.0000000 7.2654744 30 O 5.3693207 8.1279579 6.3111366 7.2654744 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.14 TOTAL CPU TIME= 28472.9 ( 474.5 MIN) TOTAL WALL CLOCK TIME= 28472.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 28474.0 ( 474.6 MIN) TOTAL WALL CLOCK TIME= 28474.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5329154043 -1794.5329154043 0.051150207 0.003710280 1560917925 57211426 2 1 0 -1794.5336102459 -0.0006948415 0.004652339 0.001471861 1560930832 57209453 3 2 0 -1794.5335331695 0.0000770764 0.003733338 0.003377780 1560927146 57210015 4 3 0 -1794.5336398420 -0.0001066726 0.000486419 0.000473200 1560929932 57209554 5 4 0 -1794.5336425417 -0.0000026996 0.000145501 0.000166245 1560929341 57209612 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5332415944 0.0004009472 0.018311474 0.003613825 1560929308 57209634 7 6 0 -1794.5333399335 -0.0000983390 0.001230252 0.000339185 1560920814 57210640 8 7 0 -1794.5333336314 0.0000063021 0.000804002 0.000893251 1560921123 57210572 9 8 0 -1794.5333430983 -0.0000094669 0.000232343 0.000384507 1560920893 57210599 10 9 0 -1794.5333440858 -0.0000009876 0.000085927 0.000111040 1560921185 57210542 11 10 0 -1794.5333441852 -0.0000000994 0.000036311 0.000023198 1560921056 57210567 12 11 0 -1794.5333441977 -0.0000000125 0.000013321 0.000007636 1560921152 57210564 13 12 0 -1794.5333441985 -0.0000000008 0.000004320 0.000003420 1560921163 57210566 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 926.7 SECONDS ( 71.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.2, LAST ITERATION= 79.8 TIME TO SOLVE SCF EQUATIONS= 13.7 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5333441985 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7673438547 TOTAL ELECTRON NUMBER = 167.9988904481 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 944.18 TOTAL CPU TIME= 29418.2 ( 490.3 MIN) TOTAL WALL CLOCK TIME= 29418.2 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 29419.3 ( 490.3 MIN) TOTAL WALL CLOCK TIME= 29419.3 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.96 TOTAL CPU TIME= 29565.2 ( 492.8 MIN) TOTAL WALL CLOCK TIME= 29565.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.71 TOTAL CPU TIME= 29653.9 ( 494.2 MIN) TOTAL WALL CLOCK TIME= 29653.9 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 24 ENERGY= -1794.5333442 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000625 -0.0008420 0.0006233 2 N 7.0 0.0018790 -0.0020696 -0.0002024 3 N 7.0 -0.0018466 0.0003710 0.0000059 4 C 6.0 -0.0035006 0.0004585 -0.0009081 5 C 6.0 0.0019784 0.0007318 0.0006634 6 C 6.0 0.0019896 0.0000939 -0.0024359 7 C 6.0 0.0003279 -0.0008236 0.0011624 8 C 6.0 -0.0003358 -0.0012998 0.0011093 9 C 6.0 0.0009396 0.0007471 0.0000627 10 C 6.0 0.0014055 0.0128910 0.0022068 11 C 6.0 0.0000700 0.0009958 -0.0015507 12 C 6.0 -0.0018241 -0.0001704 0.0020336 13 C 6.0 -0.0002210 0.0008316 -0.0003662 14 C 6.0 0.0007187 0.0009156 -0.0003465 15 C 6.0 -0.0013815 -0.0006324 -0.0006119 16 C 6.0 0.0008481 0.0010352 -0.0016117 17 C 6.0 0.0013686 -0.0023722 -0.0000133 18 C 6.0 -0.0010485 -0.0013250 0.0010221 19 C 6.0 0.0012776 0.0022665 0.0004302 20 H 1.0 -0.0011908 0.0011407 -0.0000302 21 H 1.0 0.0006359 -0.0010048 -0.0000083 22 CL 17.0 0.0001113 -0.0000575 -0.0002675 23 CL 17.0 -0.0000140 0.0000581 0.0000760 24 H 1.0 0.0000051 -0.0003001 -0.0000815 25 H 1.0 0.0001138 0.0000607 0.0003401 26 H 1.0 -0.0000945 -0.0000183 0.0003550 27 H 1.0 -0.0010965 0.0004376 -0.0001710 28 H 1.0 0.0003107 0.0004163 -0.0002930 29 H 1.0 -0.0005443 -0.0006829 -0.0001614 30 O 8.0 -0.0008193 -0.0118527 -0.0010312 MAXIMUM GRADIENT = 0.0128910 RMS GRADIENT = 0.0021299 NSERCH: 24 E= -1794.5333441985 GRAD. MAX= 0.0128910 R.M.S.= 0.0021299 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000745584 PREDICTED ENERGY CHANGE WAS -0.0002848594 RATIO= -0.262 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 128.482236 TRIM/QA LAMBDA FOR NON-TS MODES = -0.12759436 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6935999493 1.9960215446 0.0143785782 N 7.0 1.1519118921 1.4613802978 -0.0095171227 N 7.0 -1.1522076754 -1.4610793616 0.0115201641 C 6.0 0.6600947164 0.1752395163 -0.0084678736 C 6.0 -0.6578011555 -0.1768091410 0.0017512944 C 6.0 2.9926009766 0.0929280036 -0.0165925240 C 6.0 -2.9947936786 -0.0937752318 0.0059328509 C 6.0 2.5362650660 1.4353363791 -0.0034911818 C 6.0 -2.5359149462 -1.4352348628 0.0181792479 C 6.0 1.8037796972 -0.7858300132 -0.0021391072 C 6.0 -1.8036227306 0.7811310968 0.0125189757 C 6.0 4.3676573680 -0.1548037017 0.0003509529 C 6.0 -4.3683220053 0.1553051997 0.0054355260 C 6.0 3.4215275380 2.5102739560 -0.0031847035 C 6.0 -3.4214886445 -2.5096987785 0.0055899228 C 6.0 5.2648523075 0.9055286560 0.0044425311 C 6.0 -5.2653150496 -0.9056528365 -0.0117862356 C 6.0 4.7849776466 2.2210572082 0.0032520071 C 6.0 -4.7855245724 -2.2215643193 0.0008723296 H 1.0 0.5500547981 2.2683090464 0.0008857801 H 1.0 -0.5493879897 -2.2677286798 0.0001638131 CL 17.0 4.9731665013 -1.7932403757 -0.0001683098 CL 17.0 -4.9732792564 1.7930180742 -0.0033614550 H 1.0 3.0663030381 3.5345614524 -0.0031931282 H 1.0 -3.0663147667 -3.5340460981 0.0173847541 H 1.0 6.3298018836 0.7071869102 0.0123810640 H 1.0 -6.3291111276 -0.7082501820 -0.0205486227 H 1.0 5.4986436904 3.0352705825 0.0012435466 H 1.0 -5.4979118219 -3.0350729987 -0.0079270682 O 8.0 1.6941282504 -1.9897613439 -0.0257460061 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8954015 * 3.4992371 2.9758440 * 2.4071211 * 2 N 2.8954015 * 0.0000000 3.7215830 1.3769689 * 2.4410762 * 3 N 3.4992371 3.7215830 0.0000000 2.4417983 * 1.3761843 * 4 C 2.9758440 * 1.3769689 * 2.4417983 * 0.0000000 1.3641452 * 5 C 2.4071211 * 2.4410762 * 1.3761843 * 1.3641452 * 0.0000000 6 C 5.0579841 2.2936539 * 4.4266430 2.3339723 * 3.6604003 7 C 2.4617935 * 4.4287599 2.2944880 * 3.6648036 2.3384709 * 8 C 4.2669011 1.3846112 * 4.6898060 2.2600628 * 3.5778624 9 C 3.5331331 4.6894790 1.3839646 * 3.5789406 2.2608000 * 10 C 4.4688517 2.3398590 * 3.0321625 1.4938909 * 2.5358040 * 11 C 1.2198636 * 3.0328880 2.3349198 * 2.5372128 * 1.4935436 * 12 C 6.4315695 3.5990509 5.6723356 3.7222342 5.0255069 13 C 3.2469146 5.6726571 3.5994621 5.0284755 3.7253562 14 C 5.1409428 2.5002746 * 6.0573028 3.6163414 4.8848094 15 C 4.8256805 6.0568713 2.4998548 * 4.8855311 3.6166777 16 C 7.0433892 4.1503548 6.8395572 4.6623257 6.0207380 17 C 4.6019069 6.8398576 4.1505053 6.0231902 4.6648238 18 C 6.4824943 3.7116625 6.9862986 4.6043639 5.9475715 19 C 5.2295517 6.9869407 3.7120671 5.9497500 4.6064222 20 H 2.2601569 * 1.0067146 * 4.0995303 2.0959810 * 2.7271816 * 21 H 4.4146335 4.0988741 1.0070768 * 2.7259891 * 2.0937288 * 22 CL 7.6684087 5.0194253 6.1343848 4.7410516 5.8583829 23 CL 3.2860039 6.1341656 5.0189600 5.8610695 4.7437956 24 H 5.0024084 2.8218812 * 6.5385378 4.1321798 5.2576847 25 H 5.6978946 6.5382295 2.8215300 * 5.2579079 4.1318546 26 H 8.1262584 5.2325741 7.7898554 5.6946450 7.0433059 27 H 5.3667746 7.7892954 5.2314539 7.0448349 5.6961991 28 H 7.2669512 4.6229129 8.0281438 5.6206252 6.9440096 29 H 6.3075509 8.0273439 4.6220102 6.9445771 5.6210708 30 O 5.2311354 3.4935141 2.8952585 * 2.3993234 * 2.9697009 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0579841 2.4617935 * 4.2669011 3.5331331 4.4688517 2 N 2.2936539 * 4.4287599 1.3846112 * 4.6894790 2.3398590 * 3 N 4.4266430 2.2944880 * 4.6898060 1.3839646 * 3.0321625 4 C 2.3339723 * 3.6648036 2.2600628 * 3.5789406 1.4938909 * 5 C 3.6604003 2.3384709 * 3.5778624 2.2608000 * 2.5358040 * 6 C 0.0000000 5.9903473 1.4179120 * 5.7359375 1.4784183 * 7 C 5.9903473 0.0000000 5.7385435 1.4178271 * 4.8482277 8 C 1.4179120 * 5.7385435 0.0000000 5.8281780 2.3388281 * 9 C 5.7359375 1.4178271 * 5.8281780 0.0000000 4.3880621 10 C 1.4784183 * 4.8482277 2.3388281 * 4.3880621 0.0000000 11 C 4.8454342 1.4779691 * 4.3889483 2.3342155 * 3.9330566 12 C 1.3972967 * 7.3627061 2.4253985 * 7.0213341 2.6403918 * 13 C 7.3612202 1.3959303 * 7.0222420 2.4264574 * 6.2434471 14 C 2.4551414 * 6.9246179 1.3925446 * 7.1455313 3.6717040 15 C 6.9220448 2.4533152 * 7.1455031 1.3924338 * 5.5022916 16 C 2.4132734 * 8.3198775 2.7795589 * 8.1444050 3.8522410 17 C 8.3180745 2.4113744 * 8.1452410 2.7804640 * 7.0701168 18 C 2.7824345 * 8.1168527 2.3820392 * 8.1831634 4.2342580 19 C 8.1151967 2.7810482 * 8.1842254 2.3831402 * 6.7439063 20 H 3.2708745 4.2597439 2.1538091 * 4.8207620 3.3014543 21 H 4.2566027 3.2720201 4.8201617 2.1539870 * 2.7809040 * 22 CL 2.7350577 * 8.1471841 4.0450226 7.5176332 3.3256416 23 CL 8.1452888 2.7339496 * 7.5180577 4.0450990 7.2511369 24 H 3.4424486 7.0641209 2.1651065 * 7.4889371 4.5010831 25 H 7.0616256 3.4410333 7.4889318 2.1647940 * 5.5920384 26 H 3.3933852 9.3589350 3.8628196 9.1209067 4.7659403 27 H 9.3560792 3.3905683 9.1208634 3.8624272 8.1332817 28 H 3.8649642 9.0514876 3.3668233 9.1945548 5.3153402 29 H 9.0483851 3.8622565 9.1941600 3.3665396 7.6402766 30 O 2.4543248 * 5.0578410 3.5271779 4.2664616 1.2091449 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2198636 * 6.4315695 3.2469146 5.1409428 4.8256805 2 N 3.0328880 3.5990509 5.6726571 2.5002746 * 6.0568713 3 N 2.3349198 * 5.6723356 3.5994621 6.0573028 2.4998548 * 4 C 2.5372128 * 3.7222342 5.0284755 3.6163414 4.8855311 5 C 1.4935436 * 5.0255069 3.7253562 4.8848094 3.6166777 6 C 4.8454342 1.3972967 * 7.3612202 2.4551414 * 6.9220448 7 C 1.4779691 * 7.3627061 1.3959303 * 6.9246179 2.4533152 * 8 C 4.3889483 2.4253985 * 7.0222420 1.3925446 * 7.1455031 9 C 2.3342155 * 7.0213341 2.4264574 * 7.1455313 1.3924338 * 10 C 3.9330566 2.6403918 * 6.2434471 3.6717040 5.5022916 11 C 0.0000000 6.2418603 2.6399603 * 5.5038511 3.6670287 12 C 6.2418603 0.0000000 8.7414832 2.8280405 * 8.1373432 13 C 2.6399603 * 8.7414832 0.0000000 8.1380408 2.8282043 * 14 C 5.5038511 2.8280405 * 8.1380408 0.0000000 8.4868766 15 C 3.6670287 8.1373432 2.8282043 * 8.4868766 0.0000000 16 C 7.0695742 1.3889853 * 9.6623436 2.4439951 * 9.3336112 17 C 3.8508628 9.6621985 1.3894334 * 9.3343379 2.4439642 * 18 C 6.7441180 2.4122354 * 9.3835084 1.3938020 * 9.4723886 19 C 4.2317909 9.3836155 2.4132110 * 9.4734373 1.3941441 * 20 H 2.7841752 * 4.5216772 5.3530586 2.8816522 * 6.2130941 21 H 3.2967868 5.3518022 4.5227622 6.2126879 2.8822805 * 22 CL 7.2493049 1.7467445 * 9.5425504 4.5746943 8.4251754 23 CL 3.3272947 9.5418615 1.7458964 * 8.4253924 4.5740033 24 H 5.5944439 3.9121543 8.1665842 1.0841353 * 8.8670514 25 H 4.4961282 8.1659972 3.9123751 8.8671487 1.0842394 * 26 H 8.1337607 2.1431714 * 10.7123516 3.4219037 10.2682066 27 H 4.7643882 10.7110969 2.1426845 * 10.2681134 3.4205509 28 H 7.6422750 3.3846277 10.2786784 2.1424408 * 10.5031169 29 H 5.3114597 10.2774255 3.3844741 10.5027279 2.1418996 * 30 O 4.4624624 3.2427625 6.4308309 4.8202422 5.1420670 16 C 17 C 18 C 19 C 20 H 1 O 7.0433892 4.6019069 6.4824943 5.2295517 2.2601569 * 2 N 4.1503548 6.8398576 3.7116625 6.9869407 1.0067146 * 3 N 6.8395572 4.1505053 6.9862986 3.7120671 4.0995303 4 C 4.6623257 6.0231902 4.6043639 5.9497500 2.0959810 * 5 C 6.0207380 4.6648238 5.9475715 4.6064222 2.7271816 * 6 C 2.4132734 * 8.3180745 2.7824345 * 8.1151967 3.2708745 7 C 8.3198775 2.4113744 * 8.1168527 2.7810482 * 4.2597439 8 C 2.7795589 * 8.1452410 2.3820392 * 8.1842254 2.1538091 * 9 C 8.1444050 2.7804640 * 8.1831634 2.3831402 * 4.8207620 10 C 3.8522410 7.0701168 4.2342580 6.7439063 3.3014543 11 C 7.0695742 3.8508628 6.7441180 4.2317909 2.7841752 * 12 C 1.3889853 * 9.6621985 2.4122354 * 9.3836155 4.5216772 13 C 9.6623436 1.3894334 * 9.3835084 2.4132110 * 5.3530586 14 C 2.4439951 * 9.3343379 1.3938020 * 9.4734373 2.8816522 * 15 C 9.3336112 2.4439642 * 9.4723886 1.3941441 * 6.2130941 16 C 0.0000000 10.6848054 1.4003201 * 10.5256258 4.9077998 17 C 10.6848054 0.0000000 10.5254418 1.4007077 * 6.6251582 18 C 1.4003201 * 10.5254418 0.0000000 10.5513698 4.2351871 19 C 10.5256258 1.4007077 * 10.5513698 0.0000000 6.9733328 20 H 4.9077998 6.6251582 4.2351871 6.9733328 0.0000000 21 H 6.6238184 4.9087026 6.9717046 4.2363882 4.6673776 22 CL 2.7144900 * 10.2768892 4.0187077 9.7680865 6.0050064 23 CL 10.2765284 2.7144393 * 9.7676424 4.0189727 5.5437477 24 H 3.4271695 9.4409447 2.1631406 * 9.7357176 2.8168985 * 25 H 9.4402509 3.4270839 9.7346909 2.1629987 * 6.8370846 26 H 1.0832913 * 11.7067747 2.1629537 * 11.4947031 5.9868782 27 H 11.7057633 1.0819920 * 11.4936668 2.1617673 * 7.4955512 28 H 2.1425381 * 11.4627159 1.0827126 * 11.5498238 5.0076703 29 H 11.4614827 2.1420893 * 11.5483698 1.0813738 * 8.0438697 30 O 4.5971389 7.0433896 5.2235222 6.4838524 4.4091696 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4146335 7.6684087 3.2860039 5.0024084 5.6978946 2 N 4.0988741 5.0194253 6.1341656 2.8218812 * 6.5382295 3 N 1.0070768 * 6.1343848 5.0189600 6.5385378 2.8215300 * 4 C 2.7259891 * 4.7410516 5.8610695 4.1321798 5.2579079 5 C 2.0937288 * 5.8583829 4.7437956 5.2576847 4.1318546 6 C 4.2566027 2.7350577 * 8.1452888 3.4424486 7.0616256 7 C 3.2720201 8.1471841 2.7339496 * 7.0641209 3.4410333 8 C 4.8201617 4.0450226 7.5180577 2.1651065 * 7.4889318 9 C 2.1539870 * 7.5176332 4.0450990 7.4889371 2.1647940 * 10 C 2.7809040 * 3.3256416 7.2511369 4.5010831 5.5920384 11 C 3.2967868 7.2493049 3.3272947 5.5944439 4.4961282 12 C 5.3518022 1.7467445 * 9.5418615 3.9121543 8.1659972 13 C 4.5227622 9.5425504 1.7458964 * 8.1665842 3.9123751 14 C 6.2126879 4.5746943 8.4253924 1.0841353 * 8.8671487 15 C 2.8822805 * 8.4251754 4.5740033 8.8670514 1.0842394 * 16 C 6.6238184 2.7144900 * 10.2765284 3.4271695 9.4402509 17 C 4.9087026 10.2768892 2.7144393 * 9.4409447 3.4270839 18 C 6.9717046 4.0187077 9.7676424 2.1631406 * 9.7346909 19 C 4.2363882 9.7680865 4.0189727 9.7357176 2.1629987 * 20 H 4.6673776 6.0050064 5.5437477 2.8168985 * 6.8370846 21 H 0.0000000 5.5429006 6.0050388 6.8366515 2.8175835 * 22 CL 5.5429006 0.0000000 10.5732229 5.6587640 8.2258113 23 CL 6.0050388 10.5732229 0.0000000 8.2260475 5.6581407 24 H 6.8366515 5.6587640 8.2260475 0.0000000 9.3581321 25 H 2.8175835 * 8.2258113 5.6581407 9.3581321 0.0000000 26 H 7.4949000 2.8447766 * 11.3551275 4.3179525 10.3089811 27 H 5.9864515 11.3542547 2.8451570 * 10.3090038 4.3165266 28 H 8.0436615 4.8570203 10.5453489 2.4830610 * 10.7941973 29 H 5.0076712 10.5444625 4.8565135 10.7937897 2.4823938 * 30 O 2.2608189 * 3.2850215 7.6657840 5.6922328 5.0048470 26 H 27 H 28 H 29 H 30 O 1 O 8.1262584 5.3667746 7.2669512 6.3075509 5.2311354 2 N 5.2325741 7.7892954 4.6229129 8.0273439 3.4935141 3 N 7.7898554 5.2314539 8.0281438 4.6220102 2.8952585 * 4 C 5.6946450 7.0448349 5.6206252 6.9445771 2.3993234 * 5 C 7.0433059 5.6961991 6.9440096 5.6210708 2.9697009 * 6 C 3.3933852 9.3560792 3.8649642 9.0483851 2.4543248 * 7 C 9.3589350 3.3905683 9.0514876 3.8622565 5.0578410 8 C 3.8628196 9.1208634 3.3668233 9.1941600 3.5271779 9 C 9.1209067 3.8624272 9.1945548 3.3665396 4.2664616 10 C 4.7659403 8.1332817 5.3153402 7.6402766 1.2091449 * 11 C 8.1337607 4.7643882 7.6422750 5.3114597 4.4624624 12 C 2.1431714 * 10.7110969 3.3846277 10.2774255 3.2427625 13 C 10.7123516 2.1426845 * 10.2786784 3.3844741 6.4308309 14 C 3.4219037 10.2681134 2.1424408 * 10.5027279 4.8202422 15 C 10.2682066 3.4205509 10.5031169 2.1418996 * 5.1420670 16 C 1.0832913 * 11.7057633 2.1425381 * 11.4614827 4.5971389 17 C 11.7067747 1.0819920 * 11.4627159 2.1420893 * 7.0433896 18 C 2.1629537 * 11.4936668 1.0827126 * 11.5483698 5.2235222 19 C 11.4947031 2.1617673 * 11.5498238 1.0813738 * 6.4838524 20 H 5.9868782 7.4955512 5.0076703 8.0438697 4.4091696 21 H 7.4949000 5.9864515 8.0436615 5.0076712 2.2608189 * 22 CL 2.8447766 * 11.3542547 4.8570203 10.5444625 3.2850215 23 CL 11.3551275 2.8451570 * 10.5453489 4.8565135 7.6657840 24 H 4.3179525 10.3090038 2.4830610 * 10.7937897 5.6922328 25 H 10.3089811 4.3165266 10.7941973 2.4823938 * 5.0048470 26 H 0.0000000 12.7378422 2.4720278 * 12.4056331 5.3632503 27 H 12.7378422 0.0000000 12.4060552 2.4708614 * 8.1249411 28 H 2.4720278 * 12.4060552 0.0000000 12.5607877 6.3028574 29 H 12.4056331 2.4708614 * 12.5607877 0.0000000 7.2676292 30 O 5.3632503 8.1249411 6.3028574 7.2676292 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 29654.1 ( 494.2 MIN) TOTAL WALL CLOCK TIME= 29654.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 29655.1 ( 494.3 MIN) TOTAL WALL CLOCK TIME= 29655.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5325921740 -1794.5325921740 0.028656522 0.005268579 1561096433 57208501 2 1 0 -1794.5334050880 -0.0008129139 0.009815770 0.004622242 1561091125 57210739 3 2 0 -1794.5332273619 0.0001777261 0.007543172 0.006996236 1561101996 57208431 4 3 0 -1794.5336071887 -0.0003798268 0.000924620 0.000873506 1561093852 57210114 5 4 0 -1794.5336145295 -0.0000073408 0.000344281 0.000322165 1561094648 57210026 6 5 0 -1794.5336161819 -0.0000016525 0.000120623 0.000195120 1561094902 57209977 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5328265907 0.0007895913 0.017979896 0.003391342 1561094754 57209991 8 7 0 -1794.5329268364 -0.0001002457 0.001101653 0.000354540 1561086596 57211059 9 8 0 -1794.5329238924 0.0000029440 0.000663354 0.000468340 1561086771 57211109 10 9 0 -1794.5329301423 -0.0000062499 0.000178353 0.000203823 1561086847 57211008 11 10 0 -1794.5329304465 -0.0000003042 0.000083863 0.000143413 1561086518 57211062 12 11 0 -1794.5329306144 -0.0000001679 0.000022273 0.000029033 1561086745 57211036 13 12 0 -1794.5329306269 -0.0000000125 0.000011063 0.000008018 1561086599 57211052 14 13 0 -1794.5329306279 -0.0000000009 0.000005270 0.000004223 1561086611 57211052 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 986.2 SECONDS ( 70.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.5, LAST ITERATION= 83.6 TIME TO SOLVE SCF EQUATIONS= 14.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5329306279 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7797565703 TOTAL ELECTRON NUMBER = 167.9988761058 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1004.89 TOTAL CPU TIME= 30660.0 ( 511.0 MIN) TOTAL WALL CLOCK TIME= 30660.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 30661.1 ( 511.0 MIN) TOTAL WALL CLOCK TIME= 30661.1 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.66 TOTAL CPU TIME= 30807.7 ( 513.5 MIN) TOTAL WALL CLOCK TIME= 30807.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 85.73 TOTAL CPU TIME= 30893.5 ( 514.9 MIN) TOTAL WALL CLOCK TIME= 30893.5 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 25 ENERGY= -1794.5329306 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0007980 -0.0042301 -0.0003001 2 N 7.0 -0.0032773 0.0046083 -0.0002393 3 N 7.0 0.0023014 -0.0030214 -0.0004406 4 C 6.0 0.0086444 0.0020242 -0.0022115 5 C 6.0 -0.0065030 -0.0036645 -0.0006733 6 C 6.0 -0.0016478 0.0003184 -0.0042774 7 C 6.0 -0.0017574 -0.0008553 -0.0027592 8 C 6.0 -0.0009679 0.0001104 0.0021191 9 C 6.0 0.0018927 0.0004430 0.0031496 10 C 6.0 -0.0036256 -0.0222472 0.0054529 11 C 6.0 0.0022699 0.0064186 0.0017723 12 C 6.0 0.0028328 0.0002469 0.0013711 13 C 6.0 -0.0017067 0.0002067 0.0019961 14 C 6.0 -0.0010297 -0.0006161 -0.0006060 15 C 6.0 0.0011939 0.0011708 -0.0022216 16 C 6.0 -0.0025876 -0.0011692 -0.0005030 17 C 6.0 0.0016657 0.0014218 -0.0018430 18 C 6.0 0.0021892 0.0017079 0.0006212 19 C 6.0 -0.0031906 -0.0028572 0.0016994 20 H 1.0 0.0022897 -0.0028932 -0.0001193 21 H 1.0 -0.0016381 0.0028586 -0.0000193 22 CL 17.0 -0.0002606 0.0001884 -0.0001437 23 CL 17.0 0.0003176 -0.0003637 -0.0001712 24 H 1.0 0.0000107 0.0005772 -0.0000130 25 H 1.0 0.0000089 -0.0005911 0.0004004 26 H 1.0 0.0008426 -0.0001840 0.0001056 27 H 1.0 0.0000181 -0.0000463 0.0000054 28 H 1.0 -0.0005980 -0.0007747 -0.0002495 29 H 1.0 0.0011746 0.0014375 -0.0001694 30 O 8.0 0.0019360 0.0197752 -0.0017328 MAXIMUM GRADIENT = 0.0222472 RMS GRADIENT = 0.0038661 NSERCH: 25 E= -1794.5329306279 GRAD. MAX= 0.0222472 R.M.S.= 0.0038661 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0004135707 PREDICTED ENERGY CHANGE WAS -0.0005057053 RATIO= -0.818 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 152.446001 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11943100 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6934757848 1.9978278872 0.0144120757 N 7.0 1.1525510253 1.4598763234 -0.0090971293 N 7.0 -1.1523580514 -1.4592755035 0.0123991229 C 6.0 0.6570909659 0.1743611244 -0.0036964830 C 6.0 -0.6563589895 -0.1744887743 0.0034583304 C 6.0 2.9928195572 0.0937728379 -0.0071401057 C 6.0 -2.9935891931 -0.0936755647 0.0119501716 C 6.0 2.5370224459 1.4364136141 -0.0074889635 C 6.0 -2.5372020133 -1.4361410637 0.0105919739 C 6.0 1.8052702485 -0.7802056559 -0.0164460284 C 6.0 -1.8056529254 0.7776124201 0.0103076609 C 6.0 4.3668194558 -0.1552750739 -0.0017853428 C 6.0 -4.3664789473 0.1547949517 0.0005829581 C 6.0 3.4220304233 2.5105904601 -0.0015288083 C 6.0 -3.4214772109 -2.5107775697 0.0112096513 C 6.0 5.2662250817 0.9050936444 0.0057332418 C 6.0 -5.2669296513 -0.9049316209 -0.0078452970 C 6.0 4.7839388470 2.2194445033 0.0005196515 C 6.0 -4.7835432893 -2.2195799008 -0.0023151651 H 1.0 0.5484461337 2.2699770414 0.0010888694 H 1.0 -0.5483887138 -2.2698920538 0.0001946723 CL 17.0 4.9735229621 -1.7934748828 0.0000625399 CL 17.0 -4.9737571908 1.7931009496 -0.0028742883 H 1.0 3.0662504072 3.5340348895 -0.0031363728 H 1.0 -3.0659378834 -3.5340444001 0.0165520977 H 1.0 6.3299297675 0.7074883821 0.0124687855 H 1.0 -6.3296584095 -0.7078894871 -0.0207116895 H 1.0 5.4977038743 3.0351115478 0.0018167345 H 1.0 -5.4972203672 -3.0351373833 -0.0079986211 O 8.0 1.6935774263 -1.9947116430 -0.0211242426 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8965174 * 3.4991965 2.9749829 * 2.4072164 * 2 N 2.8965174 * 0.0000000 3.7194778 1.3777007 * 2.4379217 * 3 N 3.4991965 3.7194778 0.0000000 2.4378543 * 1.3772334 * 4 C 2.9749829 * 1.3777007 * 2.4378543 * 0.0000000 1.3590063 * 5 C 2.4072164 * 2.4379217 * 1.3772334 * 1.3590063 * 0.0000000 6 C 5.0583845 2.2919055 * 4.4266057 2.3371210 * 3.6590410 7 C 2.4626586 * 4.4276907 2.2923777 * 3.6605401 2.3386423 * 8 C 4.2676435 1.3846712 * 4.6900895 2.2642732 * 3.5767040 9 C 3.5361040 4.6905844 1.3850384 * 3.5773495 2.2648152 * 10 C 4.4676220 2.3332517 * 3.0347212 1.4932099 * 2.5351346 * 11 C 1.2253678 * 3.0359234 2.3303361 * 2.5355898 * 1.4924544 * 12 C 6.4314301 3.5972613 5.6711497 3.7243455 5.0232179 13 C 3.2468304 5.6712453 3.5966563 5.0236098 3.7247048 14 C 5.1411656 2.5009187 * 6.0568193 3.6197876 4.8829229 15 C 4.8284078 6.0570817 2.5009118 * 4.8831251 3.6199702 16 C 7.0449684 4.1509418 6.8402116 4.6667094 6.0201749 17 C 4.6039201 6.8412024 4.1517956 6.0215372 4.6680870 18 C 6.4812196 3.7099884 6.9837485 4.6057852 5.9437165 19 C 5.2283196 6.9839573 3.7099576 5.9440270 4.6060918 20 H 2.2584190 * 1.0105987 * 4.0988032 2.0984358 * 2.7252475 * 21 H 4.4186944 4.0993237 1.0109536 * 2.7253569 * 2.0981857 * 22 CL 7.6696190 5.0183866 6.1350028 4.7438358 5.8580456 23 CL 3.2867093 6.1353671 5.0180950 5.8589052 4.7446155 24 H 5.0015231 2.8221294 * 6.5368224 4.1341816 5.2546182 25 H 5.6995849 6.5372434 2.8224938 * 5.2548668 4.1343507 26 H 8.1265009 5.2318069 7.7897045 5.6978580 7.0417466 27 H 5.3680843 7.7899167 5.2316457 7.0422527 5.6983705 28 H 7.2656163 4.6218869 8.0263909 5.6227624 6.9407512 29 H 6.3087015 8.0264942 4.6218595 6.9409255 5.6229335 30 O 5.2358155 3.4967174 2.8960602 * 2.4040559 * 2.9725438 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0583845 2.4626586 * 4.2676435 3.5361040 4.4676220 2 N 2.2919055 * 4.4276907 1.3846712 * 4.6905844 2.3332517 * 3 N 4.4266057 2.2923777 * 4.6900895 1.3850384 * 3.0347212 4 C 2.3371210 * 3.6605401 2.2642732 * 3.5773495 1.4932099 * 5 C 3.6590410 2.3386423 * 3.5767040 2.2648152 * 2.5351346 * 6 C 0.0000000 5.9893732 1.4178982 * 5.7377774 1.4745163 * 7 C 5.9893732 0.0000000 5.7383984 1.4179227 * 4.8478018 8 C 1.4178982 * 5.7383984 0.0000000 5.8309220 2.3342970 * 9 C 5.7377774 1.4179227 * 5.8309220 0.0000000 4.3918160 10 C 1.4745163 * 4.8478018 2.3342970 * 4.3918160 0.0000000 11 C 4.8469866 1.4732067 * 4.3923986 2.3314949 * 3.9327190 12 C 1.3963987 * 7.3606792 2.4252139 * 7.0218433 2.6367191 * 13 C 7.3595555 1.3952394 * 7.0214630 2.4243415 * 6.2421955 14 C 2.4546407 * 6.9240565 1.3918084 * 7.1476771 3.6665345 15 C 6.9229490 2.4546834 * 7.1473342 1.3916848 * 5.5058635 16 C 2.4138724 * 8.3199826 2.7804717 * 8.1470779 3.8495369 17 C 8.3199079 2.4138362 * 8.1476111 2.7809956 * 7.0733049 18 C 2.7796847 * 8.1142219 2.3794610 * 8.1830624 4.2273698 19 C 8.1131648 2.7791381 * 8.1827256 2.3790738 * 6.7442169 20 H 3.2727502 4.2582844 2.1562322 * 4.8225124 3.2990194 21 H 4.2575957 3.2733869 4.8225017 2.1565313 * 2.7855256 * 22 CL 2.7358622 * 8.1464308 4.0458338 7.5192279 3.3263813 23 CL 8.1458013 2.7351802 * 7.5192458 4.0453660 7.2510209 24 H 3.4410480 7.0627308 2.1633576 * 7.4900946 4.4947658 25 H 7.0618808 3.4411326 7.4899396 2.1635146 * 5.5958364 26 H 3.3931307 9.3578774 3.8623667 9.1225642 4.7630466 27 H 9.3568928 3.3922977 9.1222936 3.8618721 8.1352512 28 H 3.8634181 9.0493906 3.3647520 9.1952101 5.3095240 29 H 9.0482516 3.8627406 9.1947717 3.3643489 7.6427193 30 O 2.4596734 * 5.0581185 3.5332996 4.2676108 1.2196401 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2253678 * 6.4314301 3.2468304 5.1411656 4.8284078 2 N 3.0359234 3.5972613 5.6712453 2.5009187 * 6.0570817 3 N 2.3303361 * 5.6711497 3.5966563 6.0568193 2.5009118 * 4 C 2.5355898 * 3.7243455 5.0236098 3.6197876 4.8831251 5 C 1.4924544 * 5.0232179 3.7247048 4.8829229 3.6199702 6 C 4.8469866 1.3963987 * 7.3595555 2.4546407 * 6.9229490 7 C 1.4732067 * 7.3606792 1.3952394 * 6.9240565 2.4546834 * 8 C 4.3923986 2.4252139 * 7.0214630 1.3918084 * 7.1473342 9 C 2.3314949 * 7.0218433 2.4243415 * 7.1476771 1.3916848 * 10 C 3.9327190 2.6367191 * 6.2421955 3.6665345 5.5058635 11 C 0.0000000 6.2425828 2.6354935 * 5.5074519 3.6639320 12 C 6.2425828 0.0000000 8.7388014 2.8283326 * 8.1367147 13 C 2.6354935 * 8.7388014 0.0000000 8.1369930 2.8281475 * 14 C 5.5074519 2.8283326 * 8.1369930 0.0000000 8.4881032 15 C 3.6639320 8.1367147 2.8281475 * 8.4881032 0.0000000 16 C 7.0730284 1.3904563 * 9.6618819 2.4451435 * 9.3351153 17 C 3.8485998 9.6628745 1.3906484 * 9.3361586 2.4463849 * 18 C 6.7454944 2.4110759 * 9.3804543 1.3926826 * 9.4712179 19 C 4.2250624 9.3803248 2.4107275 * 9.4713226 1.3929117 * 20 H 2.7872961 * 4.5234755 5.3507461 2.8836415 * 6.2141780 21 H 3.2966800 5.3507831 4.5229327 6.2142774 2.8831900 * 22 CL 7.2503669 1.7469377 * 9.5410372 4.5751623 8.4255964 23 CL 3.3269018 9.5416216 1.7472394 * 8.4263897 4.5752751 24 H 5.5976323 3.9118397 8.1648480 1.0835223 * 8.8673882 25 H 4.4920754 8.1646984 3.9114189 8.8674500 1.0832875 * 26 H 8.1358852 2.1443801 * 10.7106849 3.4215861 10.2687475 27 H 4.7617543 10.7107600 2.1444700 * 10.2691001 3.4218332 28 H 7.6443047 3.3848899 10.2761047 2.1409236 * 10.5027980 29 H 5.3070770 10.2758419 3.3844229 10.5027698 2.1410352 * 30 O 4.4644576 3.2450152 6.4300181 4.8255239 5.1411238 16 C 17 C 18 C 19 C 20 H 1 O 7.0449684 4.6039201 6.4812196 5.2283196 2.2584190 * 2 N 4.1509418 6.8412024 3.7099884 6.9839573 1.0105987 * 3 N 6.8402116 4.1517956 6.9837485 3.7099576 4.0988032 4 C 4.6667094 6.0215372 4.6057852 5.9440270 2.0984358 * 5 C 6.0201749 4.6680870 5.9437165 4.6060918 2.7252475 * 6 C 2.4138724 * 8.3199079 2.7796847 * 8.1131648 3.2727502 7 C 8.3199826 2.4138362 * 8.1142219 2.7791381 * 4.2582844 8 C 2.7804717 * 8.1476111 2.3794610 * 8.1827256 2.1562322 * 9 C 8.1470779 2.7809956 * 8.1830624 2.3790738 * 4.8225124 10 C 3.8495369 7.0733049 4.2273698 6.7442169 3.2990194 11 C 7.0730284 3.8485998 6.7454944 4.2250624 2.7872961 * 12 C 1.3904563 * 9.6628745 2.4110759 * 9.3803248 4.5234755 13 C 9.6618819 1.3906484 * 9.3804543 2.4107275 * 5.3507461 14 C 2.4451435 * 9.3361586 1.3926826 * 9.4713226 2.8836415 * 15 C 9.3351153 2.4463849 * 9.4712179 1.3929117 * 6.2141780 16 C 0.0000000 10.6875500 1.4000519 * 10.5243287 4.9112490 17 C 10.6875500 0.0000000 10.5252911 1.4007116 * 6.6256109 18 C 1.4000519 * 10.5252911 0.0000000 10.5471162 4.2357942 19 C 10.5243287 1.4007116 * 10.5471162 0.0000000 6.9703834 20 H 4.9112490 6.6256109 4.2357942 6.9703834 0.0000000 21 H 6.6249754 4.9120067 6.9704993 4.2354542 4.6704881 22 CL 2.7144021 * 10.2789319 4.0173952 9.7663664 6.0077406 23 CL 10.2784176 2.7139187 * 9.7670063 4.0171867 5.5427571 24 H 3.4280168 9.4417337 2.1630106 * 9.7325919 2.8173034 * 25 H 9.4409217 3.4288765 9.7325976 2.1629473 * 6.8374466 26 H 1.0819246 * 11.7084354 2.1624620 * 11.4924858 5.9889109 27 H 11.7075586 1.0809179 * 11.4926837 2.1624103 * 7.4950975 28 H 2.1425625 * 11.4630436 1.0838703 * 11.5462480 5.0080519 29 H 11.4619966 2.1426177 * 11.5461222 1.0837441 * 8.0432832 30 O 4.6014566 7.0453144 5.2258888 6.4810502 4.4158112 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4186944 7.6696190 3.2867093 5.0015231 5.6995849 2 N 4.0993237 5.0183866 6.1353671 2.8221294 * 6.5372434 3 N 1.0109536 * 6.1350028 5.0180950 6.5368224 2.8224938 * 4 C 2.7253569 * 4.7438358 5.8589052 4.1341816 5.2548668 5 C 2.0981857 * 5.8580456 4.7446155 5.2546182 4.1343507 6 C 4.2575957 2.7358622 * 8.1458013 3.4410480 7.0618808 7 C 3.2733869 8.1464308 2.7351802 * 7.0627308 3.4411326 8 C 4.8225017 4.0458338 7.5192458 2.1633576 * 7.4899396 9 C 2.1565313 * 7.5192279 4.0453660 7.4900946 2.1635146 * 10 C 2.7855256 * 3.3263813 7.2510209 4.4947658 5.5958364 11 C 3.2966800 7.2503669 3.3269018 5.5976323 4.4920754 12 C 5.3507831 1.7469377 * 9.5416216 3.9118397 8.1646984 13 C 4.5229327 9.5410372 1.7472394 * 8.1648480 3.9114189 14 C 6.2142774 4.5751623 8.4263897 1.0835223 * 8.8674500 15 C 2.8831900 * 8.4255964 4.5752751 8.8673882 1.0832875 * 16 C 6.6249754 2.7144021 * 10.2784176 3.4280168 9.4409217 17 C 4.9120067 10.2789319 2.7139187 * 9.4417337 3.4288765 18 C 6.9704993 4.0173952 9.7670063 2.1630106 * 9.7325976 19 C 4.2354542 9.7663664 4.0171867 9.7325919 2.1629473 * 20 H 4.6704881 6.0077406 5.5427571 2.8173034 * 6.8374466 21 H 0.0000000 5.5424256 6.0076458 6.8374846 2.8171621 * 22 CL 5.5424256 0.0000000 10.5741154 5.6586270 8.2257392 23 CL 6.0076458 10.5741154 0.0000000 8.2263341 5.6585006 24 H 6.8374846 5.6586270 8.2263341 0.0000000 9.3574497 25 H 2.8171621 * 8.2257392 5.6585006 9.3574497 0.0000000 26 H 7.4950791 2.8451381 * 11.3557091 4.3175469 10.3088770 27 H 5.9886032 11.3552119 2.8449498 * 10.3090899 4.3174543 28 H 8.0435254 4.8569554 10.5448617 2.4821191 * 10.7930527 29 H 5.0076544 10.5441100 4.8565343 10.7929180 2.4820648 * 30 O 2.2588915 * 3.2861813 7.6681946 5.6966300 5.0023945 26 H 27 H 28 H 29 H 30 O 1 O 8.1265009 5.3680843 7.2656163 6.3087015 5.2358155 2 N 5.2318069 7.7899167 4.6218869 8.0264942 3.4967174 3 N 7.7897045 5.2316457 8.0263909 4.6218595 2.8960602 * 4 C 5.6978580 7.0422527 5.6227624 6.9409255 2.4040559 * 5 C 7.0417466 5.6983705 6.9407512 5.6229335 2.9725438 * 6 C 3.3931307 9.3568928 3.8634181 9.0482516 2.4596734 * 7 C 9.3578774 3.3922977 9.0493906 3.8627406 5.0581185 8 C 3.8623667 9.1222936 3.3647520 9.1947717 3.5332996 9 C 9.1225642 3.8618721 9.1952101 3.3643489 4.2676108 10 C 4.7630466 8.1352512 5.3095240 7.6427193 1.2196401 * 11 C 8.1358852 4.7617543 7.6443047 5.3070770 4.4644576 12 C 2.1443801 * 10.7107600 3.3848899 10.2758419 3.2450152 13 C 10.7106849 2.1444700 * 10.2761047 3.3844229 6.4300181 14 C 3.4215861 10.2691001 2.1409236 * 10.5027698 4.8255239 15 C 10.2687475 3.4218332 10.5027980 2.1410352 * 5.1411238 16 C 1.0819246 * 11.7075586 2.1425625 * 11.4619966 4.6014566 17 C 11.7084354 1.0809179 * 11.4630436 2.1426177 * 7.0453144 18 C 2.1624620 * 11.4926837 1.0838703 * 11.5461222 5.2258888 19 C 11.4924858 2.1624103 * 11.5462480 1.0837441 * 6.4810502 20 H 5.9889109 7.4950975 5.0080519 8.0432832 4.4158112 21 H 7.4950791 5.9886032 8.0435254 5.0076544 2.2588915 * 22 CL 2.8451381 * 11.3552119 4.8569554 10.5441100 3.2861813 23 CL 11.3557091 2.8449498 * 10.5448617 4.8565343 7.6681946 24 H 4.3175469 10.3090899 2.4821191 * 10.7929180 5.6966300 25 H 10.3088770 4.3174543 10.7930527 2.4820648 * 5.0023945 26 H 0.0000000 12.7385073 2.4719513 * 12.4052064 5.3664492 27 H 12.7385073 0.0000000 12.4055255 2.4716791 * 8.1257753 28 H 2.4719513 * 12.4055255 0.0000000 12.5593144 6.3064273 29 H 12.4052064 2.4716791 * 12.5593144 0.0000000 7.2656886 30 O 5.3664492 8.1257753 6.3064273 7.2656886 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 30893.6 ( 514.9 MIN) TOTAL WALL CLOCK TIME= 30893.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 30894.7 ( 514.9 MIN) TOTAL WALL CLOCK TIME= 30894.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5331446860 -1794.5331446860 0.030107950 0.003582795 1559051341 57212215 2 1 0 -1794.5338545122 -0.0007098263 0.007077467 0.002763090 1559072726 57208347 3 2 0 -1794.5337331513 0.0001213609 0.004951847 0.005084375 1559062062 57210140 4 3 0 -1794.5339278077 -0.0001946563 0.000685041 0.000766463 1559070502 57208741 5 4 0 -1794.5339335662 -0.0000057585 0.000168858 0.000168807 1559069776 57208870 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333843644 0.0005492018 0.018298856 0.003536454 1559069660 57208882 7 6 0 -1794.5334841789 -0.0000998145 0.001111367 0.000289169 1559059756 57209944 8 7 0 -1794.5334821483 0.0000020306 0.000699932 0.000425018 1559060024 57209905 9 8 0 -1794.5334873557 -0.0000052074 0.000136848 0.000131098 1559059894 57209892 10 9 0 -1794.5334875674 -0.0000002117 0.000072909 0.000111405 1559059806 57209894 11 10 0 -1794.5334876966 -0.0000001292 0.000022047 0.000036582 1559059832 57209890 12 11 0 -1794.5334877095 -0.0000000129 0.000007736 0.000008043 1559059750 57209897 13 12 0 -1794.5334877105 -0.0000000010 0.000004021 0.000002854 1559059804 57209896 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 929.7 SECONDS ( 71.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.3, LAST ITERATION= 80.8 TIME TO SOLVE SCF EQUATIONS= 13.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334877105 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7723463897 TOTAL ELECTRON NUMBER = 167.9988757078 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 947.35 TOTAL CPU TIME= 31842.0 ( 530.7 MIN) TOTAL WALL CLOCK TIME= 31842.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 31843.1 ( 530.7 MIN) TOTAL WALL CLOCK TIME= 31843.1 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.92 TOTAL CPU TIME= 31989.0 ( 533.2 MIN) TOTAL WALL CLOCK TIME= 31989.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 87.08 TOTAL CPU TIME= 32076.1 ( 534.6 MIN) TOTAL WALL CLOCK TIME= 32076.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 26 ENERGY= -1794.5334877 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0003342 0.0026133 0.0001765 2 N 7.0 -0.0005991 0.0005357 -0.0001831 3 N 7.0 0.0007108 0.0005419 0.0003878 4 C 6.0 0.0012069 -0.0004331 0.0011256 5 C 6.0 -0.0004319 -0.0001731 -0.0005909 6 C 6.0 -0.0010868 0.0000568 0.0009496 7 C 6.0 -0.0002808 0.0004065 0.0007499 8 C 6.0 0.0003815 0.0008601 -0.0005794 9 C 6.0 -0.0008340 -0.0004882 -0.0006429 10 C 6.0 -0.0004263 -0.0055111 -0.0018191 11 C 6.0 -0.0005754 -0.0028546 -0.0001822 12 C 6.0 0.0008549 0.0000816 -0.0002377 13 C 6.0 0.0004613 -0.0005672 -0.0002719 14 C 6.0 -0.0002594 -0.0004008 0.0005954 15 C 6.0 0.0006581 0.0001432 0.0004874 16 C 6.0 -0.0002000 -0.0005091 0.0004389 17 C 6.0 -0.0011720 0.0011415 0.0001488 18 C 6.0 0.0002588 0.0004074 -0.0005434 19 C 6.0 -0.0001146 -0.0007335 -0.0002865 20 H 1.0 0.0003581 -0.0002072 -0.0000256 21 H 1.0 -0.0000259 -0.0000310 0.0000222 22 CL 17.0 -0.0000213 0.0000382 0.0000146 23 CL 17.0 -0.0000502 0.0000037 0.0000235 24 H 1.0 -0.0000693 0.0001496 -0.0000335 25 H 1.0 -0.0000013 -0.0000245 0.0000861 26 H 1.0 0.0000447 0.0000127 0.0000881 27 H 1.0 0.0005706 -0.0001743 -0.0001184 28 H 1.0 -0.0002098 -0.0002011 -0.0000829 29 H 1.0 0.0002464 0.0003035 -0.0000395 30 O 8.0 0.0002718 0.0050132 0.0003425 MAXIMUM GRADIENT = 0.0055111 RMS GRADIENT = 0.0010171 NSERCH: 26 E= -1794.5334877105 GRAD. MAX= 0.0055111 R.M.S.= 0.0010171 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005570827 PREDICTED ENERGY CHANGE WAS -0.0007245584 RATIO= 0.769 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 134.329436 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05463217 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6937519843 1.9936710344 0.0125589380 N 7.0 1.1545851816 1.4578031664 -0.0074738788 N 7.0 -1.1547165796 -1.4594584642 0.0079258946 C 6.0 0.6526386405 0.1745233539 -0.0165635216 C 6.0 -0.6550254112 -0.1740500955 0.0087619548 C 6.0 2.9953187026 0.0933950711 -0.0149287571 C 6.0 -2.9918735875 -0.0923701828 0.0021073792 C 6.0 2.5379922039 1.4344102136 -0.0017004481 C 6.0 -2.5380164649 -1.4344199175 0.0196357491 C 6.0 1.8064605262 -0.7692131652 0.0003499110 C 6.0 -1.8041980816 0.7793654053 0.0150850290 C 6.0 4.3651157828 -0.1547971104 -0.0029582947 C 6.0 -4.3662396016 0.1560765210 0.0057923173 C 6.0 3.4232144957 2.5107540561 -0.0068938857 C 6.0 -3.4245517629 -2.5098227346 0.0076505114 C 6.0 5.2659979233 0.9076875549 0.0058819036 C 6.0 -5.2637930040 -0.9084699114 -0.0103306411 C 6.0 4.7842654426 2.2209128291 0.0053196334 C 6.0 -4.7848073697 -2.2207456533 -0.0009379674 H 1.0 0.5480668790 2.2707906192 0.0011509421 H 1.0 -0.5471049116 -2.2698116065 -0.0001754377 CL 17.0 4.9735622987 -1.7926156681 0.0007065240 CL 17.0 -4.9737637313 1.7938134107 -0.0033374829 H 1.0 3.0674885790 3.5328154908 -0.0021316383 H 1.0 -3.0678996112 -3.5314865531 0.0166122867 H 1.0 6.3276802202 0.7078814854 0.0115330137 H 1.0 -6.3280304977 -0.7090037280 -0.0206039450 H 1.0 5.5018980385 3.0371727771 0.0004629927 H 1.0 -5.5026229408 -3.0383297381 -0.0077743877 O 8.0 1.6932806259 -2.0064784607 -0.0255646942 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8983755 * 3.4949512 2.9691237 * 2.4037434 * 2 N 2.8983755 * 0.0000000 3.7206891 1.3779840 * 2.4367805 * 3 N 3.4949512 3.7206891 0.0000000 2.4366020 * 1.3791181 * 4 C 2.9691237 * 1.3779840 * 2.4366020 * 0.0000000 1.3535620 * 5 C 2.4037434 * 2.4367805 * 1.3791181 * 1.3535620 * 0.0000000 6 C 5.0595640 2.2912802 * 4.4311025 2.3440850 * 3.6602050 7 C 2.4569894 * 4.4267651 2.2900022 * 3.6543194 2.3382847 * 8 C 4.2685636 1.3836168 * 4.6915527 2.2676185 * 3.5752784 9 C 3.5305297 4.6905220 1.3835760 * 3.5735541 2.2659006 * 10 C 4.4592786 2.3204750 * 3.0405700 1.4907145 * 2.5324302 * 11 C 1.2193207 * 3.0356523 2.3311392 * 2.5303917 * 1.4931976 * 12 C 6.4285329 3.5927715 5.6719317 3.7270798 5.0201918 13 C 3.2432992 5.6722284 3.5949740 5.0189619 3.7258695 14 C 5.1430632 2.5010767 * 6.0597244 3.6241079 4.8826693 15 C 4.8246397 6.0589421 2.5010832 * 4.8815758 3.6229976 16 C 7.0439707 4.1480743 6.8431688 4.6713079 6.0190267 17 C 4.6008846 6.8406750 4.1458932 6.0147383 4.6669557 18 C 6.4820059 3.7090536 6.9868911 4.6106972 5.9432099 19 C 5.2264820 6.9862828 3.7090694 5.9416645 4.6091383 20 H 2.2589106 * 1.0143409 * 4.1005214 2.0989487 * 2.7248367 * 21 H 4.4150024 4.0976718 1.0128819 * 2.7229445 * 2.0985574 * 22 CL 7.6674107 5.0149652 6.1373323 4.7476642 5.8566901 23 CL 3.2861334 6.1375549 5.0168741 5.8547996 4.7459597 24 H 5.0038578 2.8222162 * 6.5383421 4.1364036 5.2533876 25 H 5.6934756 6.5362810 2.8202208 * 5.2514774 4.1345378 26 H 8.1238310 5.2272035 7.7899703 5.7001191 7.0381808 27 H 5.3648940 7.7900425 5.2275399 7.0363611 5.6982475 28 H 7.2709299 4.6253217 8.0330733 5.6311960 6.9440426 29 H 6.3110176 8.0332827 4.6257292 6.9433239 5.6305926 30 O 5.2416256 3.5059617 2.9002484 * 2.4165649 * 2.9788443 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0595640 2.4569894 * 4.2685636 3.5305297 4.4592786 2 N 2.2912802 * 4.4267651 1.3836168 * 4.6905220 2.3204750 * 3 N 4.4311025 2.2900022 * 4.6915527 1.3835760 * 3.0405700 4 C 2.3440850 * 3.6543194 2.2676185 * 3.5735541 1.4907145 * 5 C 3.6602050 2.3382847 * 3.5752784 2.2659006 * 2.5324302 * 6 C 0.0000000 5.9900977 1.4169136 * 5.7404888 1.4689146 * 7 C 5.9900977 0.0000000 5.7367664 1.4168243 * 4.8458363 8 C 1.4169136 * 5.7367664 0.0000000 5.8306522 2.3218740 * 9 C 5.7404888 1.4168243 * 5.8306522 0.0000000 4.3951510 10 C 1.4689146 * 4.8458363 2.3218740 * 4.3951510 0.0000000 11 C 4.8483830 1.4733175 * 4.3913531 2.3322426 * 3.9287617 12 C 1.3921518 * 7.3572560 2.4215619 * 7.0207678 2.6313941 * 13 C 7.3618543 1.3966464 * 7.0215817 2.4232768 * 6.2416678 14 C 2.4549509 * 6.9231273 1.3936146 * 7.1485226 3.6567924 15 C 6.9276251 2.4558742 * 7.1490553 1.3937646 * 5.5130087 16 C 2.4123618 * 8.3182072 2.7784005 * 8.1479014 3.8445319 17 C 8.3196563 2.4140819 * 8.1459815 2.7762167 * 7.0716329 18 C 2.7797612 * 8.1129296 2.3799956 * 8.1839767 4.2199763 19 C 8.1170071 2.7829127 * 8.1843484 2.3805043 * 6.7492044 20 H 3.2757215 4.2562552 2.1585512 * 4.8221196 3.2901639 21 H 4.2583716 3.2738586 4.8206935 2.1591666 * 2.7912481 * 22 CL 2.7332634 * 8.1448760 4.0429820 7.5201382 3.3283459 23 CL 8.1484865 2.7359837 * 7.5203491 4.0441171 7.2484867 24 H 3.4402013 7.0610098 2.1641791 * 7.4896988 4.4830401 25 H 7.0642323 3.4399872 7.4890913 2.1629780 * 5.6026606 26 H 3.3886468 9.3538535 3.8587244 9.1208606 4.7564021 27 H 9.3578158 3.3927416 9.1214549 3.8590224 8.1347408 28 H 3.8663942 9.0519721 3.3695089 9.1997682 5.3051703 29 H 9.0566420 3.8707412 9.2009201 3.3707817 7.6532122 30 O 2.4708066 * 5.0611507 3.5431373 4.2700315 1.2427014 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2193207 * 6.4285329 3.2432992 5.1430632 4.8246397 2 N 3.0356523 3.5927715 5.6722284 2.5010767 * 6.0589421 3 N 2.3311392 * 5.6719317 3.5949740 6.0597244 2.5010832 * 4 C 2.5303917 * 3.7270798 5.0189619 3.6241079 4.8815758 5 C 1.4931976 * 5.0201918 3.7258695 4.8826693 3.6229976 6 C 4.8483830 1.3921518 * 7.3618543 2.4549509 * 6.9276251 7 C 1.4733175 * 7.3572560 1.3966464 * 6.9231273 2.4558742 * 8 C 4.3913531 2.4215619 * 7.0215817 1.3936146 * 7.1490553 9 C 2.3322426 * 7.0207678 2.4232768 * 7.1485226 1.3937646 * 10 C 3.9287617 2.6313941 * 6.2416678 3.6567924 5.5130087 11 C 0.0000000 6.2396650 2.6367844 * 5.5067261 3.6666551 12 C 6.2396650 0.0000000 8.7368922 2.8270756 * 8.1378854 13 C 2.6367844 * 8.7368922 0.0000000 8.1375833 2.8273306 * 14 C 5.5067261 2.8270756 * 8.1375833 0.0000000 8.4910721 15 C 3.6666551 8.1378854 2.8273306 * 8.4910721 0.0000000 16 C 7.0713664 1.3930328 * 9.6615174 2.4425061 * 9.3383635 17 C 3.8494455 9.6583623 1.3925233 * 9.3356951 2.4387420 * 18 C 6.7443314 2.4124164 * 9.3805806 1.3916238 * 9.4744152 19 C 4.2290608 9.3802581 2.4134059 * 9.4741093 1.3906598 * 20 H 2.7852637 * 4.5225386 5.3499949 2.8851553 * 6.2157868 21 H 3.2981808 5.3481965 4.5244622 6.2142811 2.8874499 * 22 CL 7.2493675 1.7471892 * 9.5409290 4.5741258 8.4286864 23 CL 3.3280010 9.5400081 1.7468117 * 8.4275299 4.5739985 24 H 5.5959909 3.9092613 8.1647256 1.0822076 * 8.8690563 25 H 4.4922587 8.1640757 3.9094661 8.8681332 1.0821636 * 26 H 8.1321933 2.1438478 * 10.7081484 3.4185684 10.2693556 27 H 4.7625178 10.7075130 2.1442211 * 10.2690704 3.4167142 28 H 7.6470222 3.3883561 10.2801208 2.1443172 * 10.5095536 29 H 5.3154177 10.2804208 3.3905431 10.5101335 2.1442802 * 30 O 4.4715697 3.2508365 6.4339267 4.8371902 5.1426323 16 C 17 C 18 C 19 C 20 H 1 O 7.0439707 4.6008846 6.4820059 5.2264820 2.2589106 * 2 N 4.1480743 6.8406750 3.7090536 6.9862828 1.0143409 * 3 N 6.8431688 4.1458932 6.9868911 3.7090694 4.1005214 4 C 4.6713079 6.0147383 4.6106972 5.9416645 2.0989487 * 5 C 6.0190267 4.6669557 5.9432099 4.6091383 2.7248367 * 6 C 2.4123618 * 8.3196563 2.7797612 * 8.1170071 3.2757215 7 C 8.3182072 2.4140819 * 8.1129296 2.7829127 * 4.2562552 8 C 2.7784005 * 8.1459815 2.3799956 * 8.1843484 2.1585512 * 9 C 8.1479014 2.7762167 * 8.1839767 2.3805043 * 4.8221196 10 C 3.8445319 7.0716329 4.2199763 6.7492044 3.2901639 11 C 7.0713664 3.8494455 6.7443314 4.2290608 2.7852637 * 12 C 1.3930328 * 9.6583623 2.4124164 * 9.3802581 4.5225386 13 C 9.6615174 1.3925233 * 9.3805806 2.4134059 * 5.3499949 14 C 2.4425061 * 9.3356951 1.3916238 * 9.4741093 2.8851553 * 15 C 9.3383635 2.4387420 * 9.4744152 1.3906598 * 6.2157868 16 C 0.0000000 10.6852790 1.3987949 * 10.5264347 4.9109007 17 C 10.6852790 0.0000000 10.5241038 1.3969907 * 6.6246166 18 C 1.3987949 * 10.5241038 0.0000000 10.5496694 4.2364942 19 C 10.5264347 1.3969907 * 10.5496694 0.0000000 6.9723346 20 H 4.9109007 6.6246166 4.2364942 6.9723346 0.0000000 21 H 6.6248549 4.9092261 6.9706632 4.2379866 4.6708106 22 CL 2.7160970 * 10.2754698 4.0179927 9.7677570 6.0080180 23 CL 10.2780359 2.7178118 * 9.7673754 4.0190042 5.5423949 24 H 3.4241501 9.4411512 2.1606635 * 9.7345785 2.8178366 * 25 H 9.4424695 3.4209487 9.7337928 2.1601208 * 6.8368028 26 H 1.0803350 * 11.7036456 2.1613495 * 11.4919273 5.9872133 27 H 11.7062328 1.0828175 * 11.4920931 2.1603907 * 7.4940218 28 H 2.1425185 * 11.4659634 1.0868765 * 11.5525762 5.0127622 29 H 11.4688462 2.1432100 * 11.5533491 1.0880026 * 8.0497010 30 O 4.6106031 7.0432044 5.2369818 6.4816773 4.4280085 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4150024 7.6674107 3.2861334 5.0038578 5.6934756 2 N 4.0976718 5.0149652 6.1375549 2.8222162 * 6.5362810 3 N 1.0128819 * 6.1373323 5.0168741 6.5383421 2.8202208 * 4 C 2.7229445 * 4.7476642 5.8547996 4.1364036 5.2514774 5 C 2.0985574 * 5.8566901 4.7459597 5.2533876 4.1345378 6 C 4.2583716 2.7332634 * 8.1484865 3.4402013 7.0642323 7 C 3.2738586 8.1448760 2.7359837 * 7.0610098 3.4399872 8 C 4.8206935 4.0429820 7.5203491 2.1641791 * 7.4890913 9 C 2.1591666 * 7.5201382 4.0441171 7.4896988 2.1629780 * 10 C 2.7912481 * 3.3283459 7.2484867 4.4830401 5.6026606 11 C 3.2981808 7.2493675 3.3280010 5.5959909 4.4922587 12 C 5.3481965 1.7471892 * 9.5400081 3.9092613 8.1640757 13 C 4.5244622 9.5409290 1.7468117 * 8.1647256 3.9094661 14 C 6.2142811 4.5741258 8.4275299 1.0822076 * 8.8681332 15 C 2.8874499 * 8.4286864 4.5739985 8.8690563 1.0821636 * 16 C 6.6248549 2.7160970 * 10.2780359 3.4241501 9.4424695 17 C 4.9092261 10.2754698 2.7178118 * 9.4411512 3.4209487 18 C 6.9706632 4.0179927 9.7673754 2.1606635 * 9.7337928 19 C 4.2379866 9.7677570 4.0190042 9.7345785 2.1601208 * 20 H 4.6708106 6.0080180 5.5423949 2.8178366 * 6.8368028 21 H 0.0000000 5.5412529 6.0090238 6.8363566 2.8189557 * 22 CL 5.5412529 0.0000000 10.5741092 5.6562657 8.2273346 23 CL 6.0090238 10.5741092 0.0000000 8.2271422 5.6561061 24 H 6.8363566 5.6562657 8.2271422 0.0000000 9.3566929 25 H 2.8189557 * 8.2273346 5.6561061 9.3566929 0.0000000 26 H 7.4919599 2.8436312 * 11.3535063 4.3138484 10.3077247 27 H 5.9879578 11.3534430 2.8457741 * 10.3086929 4.3123367 28 H 8.0470193 4.8586001 10.5491917 2.4843546 * 10.7976376 29 H 5.0147619 10.5499921 4.8609998 10.7993885 2.4842858 * 30 O 2.2559513 * 3.2873508 7.6741249 5.7072563 4.9996266 26 H 27 H 28 H 29 H 30 O 1 O 8.1238310 5.3648940 7.2709299 6.3110176 5.2416256 2 N 5.2272035 7.7900425 4.6253217 8.0332827 3.5059617 3 N 7.7899703 5.2275399 8.0330733 4.6257292 2.9002484 * 4 C 5.7001191 7.0363611 5.6311960 6.9433239 2.4165649 * 5 C 7.0381808 5.6982475 6.9440426 5.6305926 2.9788443 * 6 C 3.3886468 9.3578158 3.8663942 9.0566420 2.4708066 * 7 C 9.3538535 3.3927416 9.0519721 3.8707412 5.0611507 8 C 3.8587244 9.1214549 3.3695089 9.2009201 3.5431373 9 C 9.1208606 3.8590224 9.1997682 3.3707817 4.2700315 10 C 4.7564021 8.1347408 5.3051703 7.6532122 1.2427014 * 11 C 8.1321933 4.7625178 7.6470222 5.3154177 4.4715697 12 C 2.1438478 * 10.7075130 3.3883561 10.2804208 3.2508365 13 C 10.7081484 2.1442211 * 10.2801208 3.3905431 6.4339267 14 C 3.4185684 10.2690704 2.1443172 * 10.5101335 4.8371902 15 C 10.2693556 3.4167142 10.5095536 2.1442802 * 5.1426323 16 C 1.0803350 * 11.7062328 2.1425185 * 11.4688462 4.6106031 17 C 11.7036456 1.0828175 * 11.4659634 2.1432100 * 7.0432044 18 C 2.1613495 * 11.4920931 1.0868765 * 11.5533491 5.2369818 19 C 11.4919273 2.1603907 * 11.5525762 1.0880026 * 6.4816773 20 H 5.9872133 7.4940218 5.0127622 8.0497010 4.4280085 21 H 7.4919599 5.9879578 8.0470193 5.0147619 2.2559513 * 22 CL 2.8436312 * 11.3534430 4.8586001 10.5499921 3.2873508 23 CL 11.3535063 2.8457741 * 10.5491917 4.8609998 7.6741249 24 H 4.3138484 10.3086929 2.4843546 * 10.7993885 5.7072563 25 H 10.3077247 4.3123367 10.7976376 2.4842858 * 4.9996266 26 H 0.0000000 12.7348188 2.4713633 * 12.4092927 5.3709204 27 H 12.7348188 0.0000000 12.4089279 2.4712794 * 8.1255706 28 H 2.4713633 * 12.4089279 0.0000000 12.5702538 6.3201789 29 H 12.4092927 2.4712794 * 12.5702538 0.0000000 7.2695297 30 O 5.3709204 8.1255706 6.3201789 7.2695297 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 32076.2 ( 534.6 MIN) TOTAL WALL CLOCK TIME= 32076.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.12 TOTAL CPU TIME= 32077.3 ( 534.6 MIN) TOTAL WALL CLOCK TIME= 32077.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5311342832 -1794.5311342832 0.040768418 0.004951195 1564480114 57211490 2 1 0 -1794.5324556690 -0.0013213859 0.011325581 0.005082464 1564487403 57210050 3 2 0 -1794.5321311550 0.0003245140 0.009102342 0.007330670 1564477373 57211976 4 3 0 -1794.5326841996 -0.0005530446 0.000847536 0.001007403 1564485014 57210483 5 4 0 -1794.5326955031 -0.0000113035 0.000390655 0.000431432 1564484582 57210636 6 5 0 -1794.5326978622 -0.0000023591 0.000134812 0.000237949 1564483977 57210652 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5325131027 0.0001847595 0.018337318 0.003119992 1564484126 57210655 8 7 0 -1794.5326111099 -0.0000980072 0.001257640 0.000268692 1564475900 57211717 9 8 0 -1794.5326085366 0.0000025734 0.000629353 0.000404559 1564476732 57211615 10 9 0 -1794.5326139298 -0.0000053932 0.000151695 0.000162217 1564476115 57211683 11 10 0 -1794.5326142579 -0.0000003280 0.000080523 0.000094031 1564476180 57211679 12 11 0 -1794.5326143740 -0.0000001161 0.000019882 0.000031311 1564476218 57211685 13 12 0 -1794.5326143853 -0.0000000113 0.000011916 0.000009925 1564476211 57211689 14 13 0 -1794.5326143863 -0.0000000011 0.000004366 0.000004223 1564476280 57211680 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 989.0 SECONDS ( 70.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.8, LAST ITERATION= 84.4 TIME TO SOLVE SCF EQUATIONS= 14.9 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5326143863 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7653544950 TOTAL ELECTRON NUMBER = 167.9988765181 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1007.69 TOTAL CPU TIME= 33085.0 ( 551.4 MIN) TOTAL WALL CLOCK TIME= 33085.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.97 TOTAL CPU TIME= 33086.0 ( 551.4 MIN) TOTAL WALL CLOCK TIME= 33086.0 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 154.01 TOTAL CPU TIME= 33240.0 ( 554.0 MIN) TOTAL WALL CLOCK TIME= 33240.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 88.29 TOTAL CPU TIME= 33328.3 ( 555.5 MIN) TOTAL WALL CLOCK TIME= 33328.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 27 ENERGY= -1794.5326144 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0005253 -0.0055175 -0.0005802 2 N 7.0 0.0032404 -0.0041848 0.0002690 3 N 7.0 -0.0028297 0.0000682 -0.0013628 4 C 6.0 -0.0084723 -0.0007524 -0.0046839 5 C 6.0 0.0052706 0.0028926 0.0010076 6 C 6.0 0.0037457 -0.0008196 -0.0043483 7 C 6.0 0.0020438 0.0000821 -0.0039789 8 C 6.0 -0.0004151 -0.0022908 0.0026542 9 C 6.0 0.0008020 0.0009203 0.0041451 10 C 6.0 0.0035730 0.0269527 0.0080751 11 C 6.0 0.0004799 0.0045867 0.0022443 12 C 6.0 -0.0040454 -0.0000587 0.0002006 13 C 6.0 -0.0006028 0.0012774 0.0022971 14 C 6.0 0.0011366 0.0007639 -0.0018412 15 C 6.0 -0.0021884 -0.0004579 -0.0017440 16 C 6.0 0.0016795 0.0019917 0.0000471 17 C 6.0 0.0019216 -0.0035613 -0.0013962 18 C 6.0 -0.0015882 -0.0011400 0.0014419 19 C 6.0 0.0016800 0.0023795 0.0008774 20 H 1.0 -0.0019976 0.0020860 -0.0000007 21 H 1.0 0.0007564 -0.0009995 -0.0001575 22 CL 17.0 0.0000683 -0.0002894 0.0000758 23 CL 17.0 0.0001247 0.0002741 -0.0002056 24 H 1.0 0.0003406 -0.0006380 0.0003033 25 H 1.0 -0.0003194 0.0007175 0.0002243 26 H 1.0 -0.0010081 0.0000861 -0.0000412 27 H 1.0 -0.0005196 0.0001518 -0.0001129 28 H 1.0 0.0013515 0.0010786 -0.0004900 29 H 1.0 -0.0017520 -0.0017744 0.0000020 30 O 8.0 -0.0019504 -0.0238251 -0.0029215 MAXIMUM GRADIENT = 0.0269527 RMS GRADIENT = 0.0044664 NSERCH: 27 E= -1794.5326143863 GRAD. MAX= 0.0269527 R.M.S.= 0.0044664 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0008733242 PREDICTED ENERGY CHANGE WAS -0.0003750927 RATIO= -2.328 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 51.578670 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05595553 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6932497888 1.9961979912 0.0128404411 N 7.0 1.1532431032 1.4596145969 -0.0069973342 N 7.0 -1.1532362821 -1.4598804422 0.0092651621 C 6.0 0.6563060900 0.1745514181 -0.0109224060 C 6.0 -0.6562811595 -0.1749603744 0.0087830070 C 6.0 2.9934748381 0.0935296424 -0.0076638081 C 6.0 -2.9931253478 -0.0932495963 0.0077920321 C 6.0 2.5375219502 1.4357271826 -0.0067620513 C 6.0 -2.5376693221 -1.4356025925 0.0136966428 C 6.0 1.8052942729 -0.7783426052 -0.0133007100 C 6.0 -1.8047993208 0.7785151722 0.0127823960 C 6.0 4.3665399790 -0.1548250862 -0.0014587168 C 6.0 -4.3664108547 0.1552013251 0.0013224512 C 6.0 3.4225748807 2.5107418490 -0.0038564415 C 6.0 -3.4231267907 -2.5102598090 0.0101076439 C 6.0 5.2658990822 0.9062526521 0.0037763496 C 6.0 -5.2656925852 -0.9060217532 -0.0074680084 C 6.0 4.7845358107 2.2205929729 0.0042570284 C 6.0 -4.7850593978 -2.2205584512 -0.0015153789 H 1.0 0.5490715295 2.2701332377 0.0013510339 H 1.0 -0.5479924743 -2.2696374054 -0.0001485415 CL 17.0 4.9735039741 -1.7928838487 0.0003824072 CL 17.0 -4.9736687669 1.7932469412 -0.0027364305 H 1.0 3.0668616692 3.5337370148 -0.0026544381 H 1.0 -3.0674080934 -3.5330584499 0.0164387869 H 1.0 6.3289968623 0.7076353028 0.0120052435 H 1.0 -6.3289371320 -0.7085692040 -0.0208778349 H 1.0 5.4997667172 3.0360900268 0.0007906543 H 1.0 -5.4998301041 -3.0365920777 -0.0082742315 O 8.0 1.6940666615 -1.9973256301 -0.0207949481 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8966942 * 3.4980145 2.9731084 * 2.4060858 * 2 N 2.8966942 * 0.0000000 3.7206939 1.3778059 * 2.4385369 * 3 N 3.4980145 3.7206939 0.0000000 2.4384870 * 1.3776735 * 4 C 2.9731084 * 1.3778059 * 2.4384870 * 0.0000000 1.3584668 * 5 C 2.4060858 * 2.4385369 * 1.3776735 * 1.3584668 * 0.0000000 6 C 5.0582561 2.2918642 * 4.4281579 2.3385750 * 3.6596552 7 C 2.4607912 * 4.4276379 2.2919149 * 3.6592919 2.3382725 * 8 C 4.2677794 1.3844850 * 4.6911083 2.2648520 * 3.5770007 9 C 3.5341619 4.6910069 1.3846530 * 3.5769653 2.2646996 * 10 C 4.4652625 2.3310219 * 3.0361005 1.4927111 * 2.5345436 * 11 C 1.2227816 * 3.0355070 2.3313004 * 2.5342403 * 1.4927242 * 12 C 6.4302532 3.5960705 5.6719674 3.7248374 5.0228719 13 C 3.2457960 5.6716967 3.5962540 5.0227691 3.7247986 14 C 5.1416628 2.5009488 * 6.0583877 3.6207843 4.8836690 15 C 4.8270740 6.0583295 2.5011398 * 4.8836898 3.6206436 16 C 7.0439915 4.1497307 6.8413387 4.6673280 6.0200719 17 C 4.6027860 6.8409773 4.1496188 6.0197773 4.6670535 18 C 6.4816767 3.7101889 6.9859178 4.6074719 5.9448453 19 C 5.2288170 6.9862107 3.7106450 5.9451744 4.6077530 20 H 2.2590213 * 1.0109567 * 4.1001118 2.0983596 * 2.7260618 * 21 H 4.4169146 4.0989718 1.0109970 * 2.7247954 * 2.0974933 * 22 CL 7.6683050 5.0172895 6.1357898 4.7443785 5.8576640 23 CL 3.2867279 6.1359904 5.0178368 5.8580593 4.7448718 24 H 5.0022922 2.8220451 * 6.5380107 4.1346069 5.2551270 25 H 5.6974556 6.5376777 2.8217321 * 5.2548232 4.1340554 26 H 8.1250745 5.2301301 7.7898617 5.6977298 7.0408163 27 H 5.3671687 7.7900086 5.2300341 7.0408539 5.6977753 28 H 7.2678062 4.6235920 8.0297118 5.6256245 6.9431862 29 H 6.3102675 8.0298978 4.6237652 6.9433034 5.6257616 30 O 5.2367237 3.4990165 2.8977379 * 2.4070925 * 2.9742268 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0582561 2.4607912 * 4.2677794 3.5341619 4.4652625 2 N 2.2918642 * 4.4276379 1.3844850 * 4.6910069 2.3310219 * 3 N 4.4281579 2.2919149 * 4.6911083 1.3846530 * 3.0361005 4 C 2.3385750 * 3.6592919 2.2648520 * 3.5769653 1.4927111 * 5 C 3.6596552 2.3382725 * 3.5770007 2.2646996 * 2.5345436 * 6 C 0.0000000 5.9895331 1.4175289 * 5.7386634 1.4737592 * 7 C 5.9895331 0.0000000 5.7381218 1.4175283 * 4.8471258 8 C 1.4175289 * 5.7381218 0.0000000 5.8311680 2.3320174 * 9 C 5.7386634 1.4175283 * 5.8311680 0.0000000 4.3924996 10 C 1.4737592 * 4.8471258 2.3320174 * 4.3924996 0.0000000 11 C 4.8469638 1.4738105 * 4.3918178 2.3322557 * 3.9315725 12 C 1.3953589 * 7.3599287 2.4238795 * 7.0220173 2.6360755 * 13 C 7.3601496 1.3955941 * 7.0216878 2.4238618 * 6.2419278 14 C 2.4550064 * 6.9240246 1.3924739 * 7.1483182 3.6652097 15 C 6.9247969 2.4549633 * 7.1484566 1.3924568 * 5.5078555 16 C 2.4134128 * 8.3192851 2.7792978 * 8.1473962 3.8488880 17 C 8.3194320 2.4135852 * 8.1470207 2.7790313 * 7.0721419 18 C 2.7807265 * 8.1145482 2.3801695 * 8.1842864 4.2272690 19 C 8.1154566 2.7814667 * 8.1846594 2.3805775 * 6.7463240 20 H 3.2730402 4.2582600 2.1564402 * 4.8229244 3.2971981 21 H 4.2575352 3.2734388 4.8218430 2.1574568 * 2.7860531 * 22 CL 2.7348009 * 8.1459189 4.0445010 7.5196776 3.3267152 23 CL 8.1464373 2.7352390 * 7.5196956 4.0447290 7.2503465 24 H 3.4409937 7.0624772 2.1637612 * 7.4903519 4.4928495 25 H 7.0630747 3.4406217 7.4903010 2.1633196 * 5.5975506 26 H 3.3916397 9.3564628 3.8607968 9.1220196 4.7615812 27 H 9.3568639 3.3922088 9.1220778 3.8605031 8.1345342 28 H 3.8652596 9.0510790 3.3669144 9.1976399 5.3102939 29 H 9.0517342 3.8661469 9.1978622 3.3672016 7.6462120 30 O 2.4617696 * 5.0592580 3.5351754 4.2689942 1.2240700 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2227816 * 6.4302532 3.2457960 5.1416628 4.8270740 2 N 3.0355070 3.5960705 5.6716967 2.5009488 * 6.0583295 3 N 2.3313004 * 5.6719674 3.5962540 6.0583877 2.5011398 * 4 C 2.5342403 * 3.7248374 5.0227691 3.6207843 4.8836898 5 C 1.4927242 * 5.0228719 3.7247986 4.8836690 3.6206436 6 C 4.8469638 1.3953589 * 7.3601496 2.4550064 * 6.9247969 7 C 1.4738105 * 7.3599287 1.3955941 * 6.9240246 2.4549633 * 8 C 4.3918178 2.4238795 * 7.0216878 1.3924739 * 7.1484566 9 C 2.3322557 * 7.0220173 2.4238618 * 7.1483182 1.3924568 * 10 C 3.9315725 2.6360755 * 6.2419278 3.6652097 5.5078555 11 C 0.0000000 6.2415347 2.6363811 * 5.5069345 3.6653829 12 C 6.2415347 0.0000000 8.7384526 2.8277770 * 8.1380044 13 C 2.6363811 * 8.7384526 0.0000000 8.1373765 2.8274627 * 14 C 5.5069345 2.8277770 * 8.1373765 0.0000000 8.4896575 15 C 3.6653829 8.1380044 2.8274627 * 8.4896575 0.0000000 16 C 7.0718579 1.3909566 * 9.6615464 2.4438265 * 9.3365822 17 C 3.8491372 9.6614821 1.3910353 * 9.3359669 2.4431409 * 18 C 6.7452945 2.4119213 * 9.3811341 1.3925479 * 9.4734750 19 C 4.2280725 9.3818455 2.4123659 * 9.4736724 1.3924519 * 20 H 2.7867119 * 4.5225542 5.3511591 2.8835640 * 6.2153515 21 H 3.2971146 5.3502394 4.5232913 6.2142936 2.8852039 * 22 CL 7.2496650 1.7468959 * 9.5409143 4.5745593 8.4272256 23 CL 3.3274096 9.5411994 1.7469894 * 8.4268445 4.5743323 24 H 5.5968354 3.9108382 8.1650511 1.0830755 * 8.8684841 25 H 4.4926453 8.1655597 3.9103576 8.8683602 1.0829095 * 26 H 8.1341050 2.1436549 * 10.7096706 3.4203411 10.2693120 27 H 4.7623918 10.7098198 2.1443185 * 10.2691889 3.4191787 28 H 7.6454871 3.3861700 10.2781798 2.1426008 * 10.5061940 29 H 5.3111900 10.2786130 3.3870749 10.5062954 2.1424426 * 30 O 4.4663724 3.2461201 6.4314267 4.8281156 5.1429296 16 C 17 C 18 C 19 C 20 H 1 O 7.0439915 4.6027860 6.4816767 5.2288170 2.2590213 * 2 N 4.1497307 6.8409773 3.7101889 6.9862107 1.0109567 * 3 N 6.8413387 4.1496188 6.9859178 3.7106450 4.1001118 4 C 4.6673280 6.0197773 4.6074719 5.9451744 2.0983596 * 5 C 6.0200719 4.6670535 5.9448453 4.6077530 2.7260618 * 6 C 2.4134128 * 8.3194320 2.7807265 * 8.1154566 3.2730402 7 C 8.3192851 2.4135852 * 8.1145482 2.7814667 * 4.2582600 8 C 2.7792978 * 8.1470207 2.3801695 * 8.1846594 2.1564402 * 9 C 8.1473962 2.7790313 * 8.1842864 2.3805775 * 4.8229244 10 C 3.8488880 7.0721419 4.2272690 6.7463240 3.2971981 11 C 7.0718579 3.8491372 6.7452945 4.2280725 2.7867119 * 12 C 1.3909566 * 9.6614821 2.4119213 * 9.3818455 4.5225542 13 C 9.6615464 1.3910353 * 9.3811341 2.4123659 * 5.3511591 14 C 2.4438265 * 9.3359669 1.3925479 * 9.4736724 2.8835640 * 15 C 9.3365822 2.4431409 * 9.4734750 1.3924519 * 6.2153515 16 C 0.0000000 10.6863880 1.3997147 * 10.5260981 4.9100548 17 C 10.6863880 0.0000000 10.5253479 1.3996608 * 6.6256713 18 C 1.3997147 * 10.5253479 0.0000000 10.5499295 4.2357550 19 C 10.5260981 1.3996608 * 10.5499295 0.0000000 6.9727522 20 H 4.9100548 6.6256713 4.2357550 6.9727522 0.0000000 21 H 6.6247738 4.9108243 6.9712299 4.2373514 4.6704464 22 CL 2.7149299 * 10.2775353 4.0179249 9.7679306 6.0069719 23 CL 10.2779157 2.7150233 * 9.7675601 4.0182345 5.5432930 24 H 3.4262926 9.4415540 2.1621285 * 9.7347102 2.8170867 * 25 H 9.4420152 3.4255435 9.7343555 2.1617827 * 6.8378495 26 H 1.0815237 * 11.7064551 2.1620502 * 11.4933349 5.9874076 27 H 11.7067709 1.0815065 * 11.4930372 2.1610287 * 7.4953429 28 H 2.1426409 * 11.4645291 1.0847132 * 11.5503250 5.0095981 29 H 11.4650379 2.1433971 * 11.5501660 1.0848289 * 8.0467781 30 O 4.6031899 7.0448116 5.2290022 6.4829992 4.4184510 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4169146 7.6683050 3.2867279 5.0022922 5.6974556 2 N 4.0989718 5.0172895 6.1359904 2.8220451 * 6.5376777 3 N 1.0109970 * 6.1357898 5.0178368 6.5380107 2.8217321 * 4 C 2.7247954 * 4.7443785 5.8580593 4.1346069 5.2548232 5 C 2.0974933 * 5.8576640 4.7448718 5.2551270 4.1340554 6 C 4.2575352 2.7348009 * 8.1464373 3.4409937 7.0630747 7 C 3.2734388 8.1459189 2.7352390 * 7.0624772 3.4406217 8 C 4.8218430 4.0445010 7.5196956 2.1637612 * 7.4903010 9 C 2.1574568 * 7.5196776 4.0447290 7.4903519 2.1633196 * 10 C 2.7860531 * 3.3267152 7.2503465 4.4928495 5.5975506 11 C 3.2971146 7.2496650 3.3274096 5.5968354 4.4926453 12 C 5.3502394 1.7468959 * 9.5411994 3.9108382 8.1655597 13 C 4.5232913 9.5409143 1.7469894 * 8.1650511 3.9103576 14 C 6.2142936 4.5745593 8.4268445 1.0830755 * 8.8683602 15 C 2.8852039 * 8.4272256 4.5743323 8.8684841 1.0829095 * 16 C 6.6247738 2.7149299 * 10.2779157 3.4262926 9.4420152 17 C 4.9108243 10.2775353 2.7150233 * 9.4415540 3.4255435 18 C 6.9712299 4.0179249 9.7675601 2.1621285 * 9.7343555 19 C 4.2373514 9.7679306 4.0182345 9.7347102 2.1617827 * 20 H 4.6704464 6.0069719 5.5432930 2.8170867 * 6.8378495 21 H 0.0000000 5.5420409 6.0077988 6.8371289 2.8185037 * 22 CL 5.5420409 0.0000000 10.5738635 5.6575776 8.2270731 23 CL 6.0077988 10.5738635 0.0000000 8.2267512 5.6571836 24 H 6.8371289 5.6575776 8.2267512 0.0000000 9.3578431 25 H 2.8185037 * 8.2270731 5.6571836 9.3578431 0.0000000 26 H 7.4938163 2.8443087 * 11.3546916 4.3160852 10.3090217 27 H 5.9880452 11.3543545 2.8453762 * 10.3091478 4.3147078 28 H 8.0452555 4.8575654 10.5469200 2.4832824 * 10.7958529 29 H 5.0108863 10.5469243 4.8584176 10.7961782 2.4826934 * 30 O 2.2586299 * 3.2858719 7.6699063 5.6989077 5.0031494 26 H 27 H 28 H 29 H 30 O 1 O 8.1250745 5.3671687 7.2678062 6.3102675 5.2367237 2 N 5.2301301 7.7900086 4.6235920 8.0298978 3.4990165 3 N 7.7898617 5.2300341 8.0297118 4.6237652 2.8977379 * 4 C 5.6977298 7.0408539 5.6256245 6.9433034 2.4070925 * 5 C 7.0408163 5.6977753 6.9431862 5.6257616 2.9742268 * 6 C 3.3916397 9.3568639 3.8652596 9.0517342 2.4617696 * 7 C 9.3564628 3.3922088 9.0510790 3.8661469 5.0592580 8 C 3.8607968 9.1220778 3.3669144 9.1978622 3.5351754 9 C 9.1220196 3.8605031 9.1976399 3.3672016 4.2689942 10 C 4.7615812 8.1345342 5.3102939 7.6462120 1.2240700 * 11 C 8.1341050 4.7623918 7.6454871 5.3111900 4.4663724 12 C 2.1436549 * 10.7098198 3.3861700 10.2786130 3.2461201 13 C 10.7096706 2.1443185 * 10.2781798 3.3870749 6.4314267 14 C 3.4203411 10.2691889 2.1426008 * 10.5062954 4.8281156 15 C 10.2693120 3.4191787 10.5061940 2.1424426 * 5.1429296 16 C 1.0815237 * 11.7067709 2.1426409 * 11.4650379 4.6031899 17 C 11.7064551 1.0815065 * 11.4645291 2.1433971 * 7.0448116 18 C 2.1620502 * 11.4930372 1.0847132 * 11.5501660 5.2290022 19 C 11.4933349 2.1610287 * 11.5503250 1.0848289 * 6.4829992 20 H 5.9874076 7.4953429 5.0095981 8.0467781 4.4184510 21 H 7.4938163 5.9880452 8.0452555 5.0108863 2.2586299 * 22 CL 2.8443087 * 11.3543545 4.8575654 10.5469243 3.2858719 23 CL 11.3546916 2.8453762 * 10.5469200 4.8584176 7.6699063 24 H 4.3160852 10.3091478 2.4832824 * 10.7961782 5.6989077 25 H 10.3090217 4.3147078 10.7958529 2.4826934 * 5.0031494 26 H 0.0000000 12.7369545 2.4717301 * 12.4072881 5.3666067 27 H 12.7369545 0.0000000 12.4073034 2.4712887 * 8.1258528 28 H 2.4717301 * 12.4073034 0.0000000 12.5645804 6.3102371 29 H 12.4072881 2.4712887 * 12.5645804 0.0000000 7.2685887 30 O 5.3666067 8.1258528 6.3102371 7.2685887 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 33328.4 ( 555.5 MIN) TOTAL WALL CLOCK TIME= 33328.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 33329.5 ( 555.5 MIN) TOTAL WALL CLOCK TIME= 33329.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5330108445 -1794.5330108445 0.025994837 0.004339542 1561169453 57211352 2 1 0 -1794.5337850890 -0.0007742445 0.009129287 0.003167459 1561177417 57210906 3 2 0 -1794.5335843515 0.0002007376 0.007133641 0.005558073 1561185441 57209267 4 3 0 -1794.5339240264 -0.0003396749 0.000837445 0.000735926 1561179374 57210480 5 4 0 -1794.5339291330 -0.0000051066 0.000431047 0.000401951 1561179572 57210430 6 5 0 -1794.5339309436 -0.0000018106 0.000126762 0.000172232 1561179939 57210382 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5334062329 0.0005247107 0.018225770 0.003738821 1561179784 57210390 8 7 0 -1794.5335058419 -0.0000996090 0.001025081 0.000360523 1561172062 57211205 9 8 0 -1794.5335035320 0.0000023100 0.000589359 0.000479907 1561172423 57211206 10 9 0 -1794.5335089738 -0.0000054419 0.000141927 0.000174810 1561172445 57211144 11 10 0 -1794.5335091678 -0.0000001939 0.000076409 0.000144645 1561172096 57211187 12 11 0 -1794.5335093223 -0.0000001545 0.000020064 0.000032166 1561172343 57211168 13 12 0 -1794.5335093348 -0.0000000125 0.000007958 0.000007262 1561172411 57211162 14 13 0 -1794.5335093355 -0.0000000008 0.000003707 0.000003582 1561172391 57211164 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1051.6 SECONDS ( 75.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 60.2, LAST ITERATION= 91.2 TIME TO SOLVE SCF EQUATIONS= 15.3 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5335093355 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7714497684 TOTAL ELECTRON NUMBER = 167.9988735680 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1070.76 TOTAL CPU TIME= 34400.2 ( 573.3 MIN) TOTAL WALL CLOCK TIME= 34400.2 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.11 TOTAL CPU TIME= 34401.3 ( 573.4 MIN) TOTAL WALL CLOCK TIME= 34401.3 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 168.93 TOTAL CPU TIME= 34570.3 ( 576.2 MIN) TOTAL WALL CLOCK TIME= 34570.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 104.33 TOTAL CPU TIME= 34674.6 ( 577.9 MIN) TOTAL WALL CLOCK TIME= 34674.6 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 28 ENERGY= -1794.5335093 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000598 -0.0007549 -0.0001477 2 N 7.0 0.0000377 -0.0000038 0.0004307 3 N 7.0 -0.0000952 -0.0001299 -0.0005815 4 C 6.0 -0.0002242 -0.0000594 -0.0013221 5 C 6.0 0.0000505 0.0000965 0.0008040 6 C 6.0 0.0000953 -0.0001297 -0.0000541 7 C 6.0 0.0002478 0.0002054 -0.0009399 8 C 6.0 0.0000805 -0.0001155 -0.0001848 9 C 6.0 -0.0000755 0.0000988 0.0012277 10 C 6.0 0.0000619 0.0009543 0.0005317 11 C 6.0 0.0001104 0.0006495 0.0005451 12 C 6.0 -0.0001137 0.0000515 0.0001128 13 C 6.0 0.0000138 0.0000546 0.0002815 14 C 6.0 -0.0000027 -0.0000487 -0.0004573 15 C 6.0 -0.0001302 0.0001375 -0.0002716 16 C 6.0 -0.0000451 0.0001249 -0.0004304 17 C 6.0 0.0002500 -0.0000383 -0.0000223 18 C 6.0 0.0000193 0.0002196 0.0009920 19 C 6.0 -0.0002136 -0.0002854 0.0000587 20 H 1.0 0.0000509 -0.0000013 0.0000324 21 H 1.0 0.0000579 0.0001048 -0.0000791 22 CL 17.0 -0.0000738 -0.0000022 0.0000171 23 CL 17.0 0.0000379 0.0000435 0.0000087 24 H 1.0 0.0001173 -0.0001100 0.0001129 25 H 1.0 -0.0001611 0.0002313 0.0001376 26 H 1.0 -0.0002509 0.0000087 0.0001797 27 H 1.0 0.0002451 -0.0001769 -0.0002053 28 H 1.0 0.0002840 0.0001469 -0.0004281 29 H 1.0 -0.0002829 -0.0002808 -0.0000642 30 O 8.0 -0.0000313 -0.0009909 -0.0002842 MAXIMUM GRADIENT = 0.0013221 RMS GRADIENT = 0.0003636 NSERCH: 28 E= -1794.5335093355 GRAD. MAX= 0.0013221 R.M.S.= 0.0003636 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008949492 PREDICTED ENERGY CHANGE WAS -0.0009008680 RATIO= 0.993 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 283.116747 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02152007 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6956813801 1.9967890133 0.0184523063 N 7.0 1.1525048669 1.4603112733 -0.0198871410 N 7.0 -1.1524244180 -1.4601854542 0.0204002253 C 6.0 0.6564647141 0.1757273728 0.0095735086 C 6.0 -0.6563822966 -0.1755409396 -0.0108451978 C 6.0 2.9937909541 0.0940010998 -0.0204953727 C 6.0 -2.9945134156 -0.0947116234 0.0184137375 C 6.0 2.5365467386 1.4359785466 0.0080835526 C 6.0 -2.5361657670 -1.4363451975 0.0036568837 C 6.0 1.8050480396 -0.7779213082 -0.0089455299 C 6.0 -1.8057692105 0.7770811067 0.0052069820 C 6.0 4.3674114345 -0.1557066961 -0.0074550717 C 6.0 -4.3675577404 0.1556027439 0.0068933219 C 6.0 3.4217840231 2.5104664200 0.0006451124 C 6.0 -3.4206938349 -2.5113683463 0.0109238773 C 6.0 5.2671969829 0.9046264304 0.0199647207 C 6.0 -5.2668720999 -0.9051672620 -0.0157807649 C 6.0 4.7833288221 2.2178507181 -0.0143722053 C 6.0 -4.7819438714 -2.2180656086 0.0003600592 H 1.0 0.5454271160 2.2687981312 0.0000223822 H 1.0 -0.5476846994 -2.2704475502 0.0011120308 CL 17.0 4.9757806113 -1.7931917602 0.0012698577 CL 17.0 -4.9747825397 1.7934335641 -0.0038842416 H 1.0 3.0657386427 3.5338298484 -0.0034296795 H 1.0 -3.0635241936 -3.5346348211 0.0176141419 H 1.0 6.3319401106 0.7082109470 0.0114894356 H 1.0 -6.3311052913 -0.7056469649 -0.0196629709 H 1.0 5.4966283392 3.0337700665 0.0049354273 H 1.0 -5.4969822250 -3.0322904502 -0.0079238672 O 8.0 1.6936615883 -1.9952533004 -0.0261755206 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8985243 * 3.4994006 2.9747161 * 2.4083227 * 2 N 2.8985243 * 0.0000000 3.7207020 1.3773451 * 2.4388864 * 3 N 3.4994006 3.7207020 0.0000000 2.4389358 * 1.3774417 * 4 C 2.9747161 * 1.3773451 * 2.4389358 * 0.0000000 1.3591812 * 5 C 2.4083227 * 2.4388864 * 1.3774417 * 1.3591812 * 0.0000000 6 C 5.0609554 2.2928450 * 4.4281227 2.3389479 * 3.6601244 7 C 2.4619788 * 4.4291448 2.2929925 * 3.6609912 2.3397108 * 8 C 4.2692354 1.3845383 * 4.6900347 2.2633921 * 3.5766114 9 C 3.5345500 4.6901454 1.3840480 * 3.5765489 2.2634981 * 10 C 4.4670879 2.3314411 * 3.0352906 1.4929944 * 2.5340689 * 11 C 1.2247376 * 3.0362508 2.3307621 * 2.5346087 * 1.4929289 * 12 C 6.4338949 3.5982347 5.6719510 3.7257568 5.0238340 13 C 3.2448457 5.6722194 3.5983380 5.0240635 3.7259622 14 C 5.1432124 2.5005750 * 6.0572147 3.6191266 4.8832579 15 C 4.8269253 6.0571722 2.5000243 * 4.8830018 3.6191134 16 C 7.0480137 4.1522361 6.8413357 4.6680032 6.0213372 17 C 4.6017307 6.8413380 4.1518711 6.0212038 4.6678684 18 C 6.4828635 3.7090132 6.9830026 4.6045465 5.9429616 19 C 5.2240160 6.9820161 3.7078559 5.9419372 4.6035085 20 H 2.2576306 * 1.0112323 * 4.0973691 2.0960357 * 2.7238314 * 21 H 4.4189937 4.0999569 1.0112402 * 2.7265031 * 2.0977588 * 22 CL 7.6728518 5.0202756 6.1372759 4.7469149 5.8598805 23 CL 3.2854766 6.1363570 5.0196661 5.8590187 4.7461026 24 H 5.0034082 2.8213851 * 6.5370985 4.1329919 5.2548712 25 H 5.6980386 6.5364971 2.8205762 * 5.2540622 4.1326328 26 H 8.1303868 5.2338503 7.7921585 5.7004003 7.0440163 27 H 5.3657961 7.7907507 5.2335140 7.0429972 5.6994360 28 H 7.2666933 4.6203677 8.0253210 5.6209976 6.9397022 29 H 6.3041434 8.0249169 4.6203354 6.9394952 5.6207147 30 O 5.2369876 3.4976873 2.8963205 * 2.4062860 * 2.9722541 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0609554 2.4619788 * 4.2692354 3.5345500 4.4670879 2 N 2.2928450 * 4.4291448 1.3845383 * 4.6901454 2.3314411 * 3 N 4.4281227 2.2929925 * 4.6900347 1.3840480 * 3.0352906 4 C 2.3389479 * 3.6609912 2.2633921 * 3.5765489 1.4929944 * 5 C 3.6601244 2.3397108 * 3.5766114 2.2634981 * 2.5340689 * 6 C 0.0000000 5.9914035 1.4180242 * 5.7378536 1.4742767 * 7 C 5.9914035 0.0000000 5.7389673 1.4178438 * 4.8480217 8 C 1.4180242 * 5.7389673 0.0000000 5.8294661 2.3316803 * 9 C 5.7378536 1.4178438 * 5.8294661 0.0000000 4.3908790 10 C 1.4742767 * 4.8480217 2.3316803 * 4.3908790 0.0000000 11 C 4.8479931 1.4742150 * 4.3920225 2.3308234 * 3.9314417 12 C 1.3961938 * 7.3622230 2.4260604 * 7.0213629 2.6368275 * 13 C 7.3616574 1.3957223 * 7.0218247 2.4265830 * 6.2428183 14 C 2.4541658 * 6.9250373 1.3922013 * 7.1466423 3.6643446 15 C 6.9234783 2.4539592 * 7.1463467 1.3921629 * 5.5057798 16 C 2.4139440 * 8.3219311 2.7818927 * 8.1469555 3.8494516 17 C 8.3208722 2.4128037 * 8.1470779 2.7819570 * 7.0730681 18 C 2.7772685 * 8.1144223 2.3790456 * 8.1809825 4.2243148 19 C 8.1122216 2.7755839 * 8.1800002 2.3779439 * 6.7425933 20 H 3.2748509 4.2564886 2.1582889 * 4.8191612 3.2968507 21 H 4.2583018 3.2743086 4.8218385 2.1563372 * 2.7862317 * 22 CL 2.7368328 * 8.1492770 4.0469061 7.5204178 3.3293278 23 CL 8.1477917 2.7362484 * 7.5198394 4.0470211 7.2510685 24 H 3.4406234 7.0635292 2.1635981 * 7.4889267 4.4922788 25 H 7.0611272 3.4406155 7.4878490 2.1635899 * 5.5949236 26 H 3.3943360 9.3609544 3.8645398 9.1237319 4.7646362 27 H 9.3591200 3.3922761 9.1226412 3.8647160 8.1364814 28 H 3.8609692 9.0491473 3.3637822 9.1928077 5.3063122 29 H 9.0480432 3.8590690 9.1925661 3.3635709 7.6421088 30 O 2.4607626 * 5.0589556 3.5334093 4.2666975 1.2225387 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2247376 * 6.4338949 3.2448457 5.1432124 4.8269253 2 N 3.0362508 3.5982347 5.6722194 2.5005750 * 6.0571722 3 N 2.3307621 * 5.6719510 3.5983380 6.0572147 2.5000243 * 4 C 2.5346087 * 3.7257568 5.0240635 3.6191266 4.8830018 5 C 1.4929289 * 5.0238340 3.7259622 4.8832579 3.6191134 6 C 4.8479931 1.3961938 * 7.3616574 2.4541658 * 6.9234783 7 C 1.4742150 * 7.3622230 1.3957223 * 6.9250373 2.4539592 * 8 C 4.3920225 2.4260604 * 7.0218247 1.3922013 * 7.1463467 9 C 2.3308234 * 7.0213629 2.4265830 * 7.1466423 1.3921629 * 10 C 3.9314417 2.6368275 * 6.2428183 3.6643446 5.5057798 11 C 0.0000000 6.2432694 2.6360953 * 5.5074457 3.6635930 12 C 6.2432694 0.0000000 8.7405266 2.8289143 * 8.1365879 13 C 2.6360953 * 8.7405266 0.0000000 8.1375222 2.8300711 * 14 C 5.5074457 2.8289143 * 8.1375222 0.0000000 8.4875458 15 C 3.6635930 8.1365879 2.8300711 * 8.4875458 0.0000000 16 C 7.0741315 1.3909250 * 9.6638349 2.4463533 * 9.3353387 17 C 3.8483286 9.6633938 1.3908679 * 9.3359289 2.4472371 * 18 C 6.7448064 2.4097323 * 9.3804074 1.3927145 * 9.4695375 19 C 4.2223859 9.3789172 2.4095767 * 9.4689052 1.3925300 * 20 H 2.7844875 * 4.5261290 5.3481831 2.8864915 * 6.2112982 21 H 3.2970023 5.3507357 4.5251722 6.2140020 2.8831095 * 22 CL 7.2522918 1.7468676 * 9.5444121 4.5756289 8.4271379 23 CL 3.3280175 9.5433615 1.7468051 * 8.4271280 4.5767598 24 H 5.5974393 3.9124223 8.1649507 1.0835394 * 8.8667036 25 H 4.4914358 8.1631237 3.9138819 8.8658197 1.0838308 * 26 H 8.1380032 2.1461793 * 10.7137599 3.4230470 10.2703242 27 H 4.7621180 10.7126488 2.1442890 * 10.2695008 3.4252095 28 H 7.6431443 3.3834962 10.2755057 2.1398234 * 10.5008205 29 H 5.3043885 10.2752614 3.3820825 10.5007913 2.1407215 * 30 O 4.4646208 3.2454923 6.4316137 4.8258302 5.1404652 16 C 17 C 18 C 19 C 20 H 1 O 7.0480137 4.6017307 6.4828635 5.2240160 2.2576306 * 2 N 4.1522361 6.8413380 3.7090132 6.9820161 1.0112323 * 3 N 6.8413357 4.1518711 6.9830026 3.7078559 4.0973691 4 C 4.6680032 6.0212038 4.6045465 5.9419372 2.0960357 * 5 C 6.0213372 4.6678684 5.9429616 4.6035085 2.7238314 * 6 C 2.4139440 * 8.3208722 2.7772685 * 8.1122216 3.2748509 7 C 8.3219311 2.4128037 * 8.1144223 2.7755839 * 4.2564886 8 C 2.7818927 * 8.1470779 2.3790456 * 8.1800002 2.1582889 * 9 C 8.1469555 2.7819570 * 8.1809825 2.3779439 * 4.8191612 10 C 3.8494516 7.0730681 4.2243148 6.7425933 3.2968507 11 C 7.0741315 3.8483286 6.7448064 4.2223859 2.7844875 * 12 C 1.3909250 * 9.6633938 2.4097323 * 9.3789172 4.5261290 13 C 9.6638349 1.3908679 * 9.3804074 2.4095767 * 5.3481831 14 C 2.4463533 * 9.3359289 1.3927145 * 9.4689052 2.8864915 * 15 C 9.3353387 2.4472371 * 9.4695375 1.3925300 * 6.2112982 16 C 0.0000000 10.6884631 1.3999519 * 10.5231565 4.9149235 17 C 10.6884631 0.0000000 10.5242473 1.3996850 * 6.6224715 18 C 1.3999519 * 10.5242473 0.0000000 10.5438139 4.2382324 19 C 10.5231565 1.3996850 * 10.5438139 0.0000000 6.9651151 20 H 4.9149235 6.6224715 4.2382324 6.9651151 0.0000000 21 H 6.6252773 4.9127391 6.9688425 4.2345832 4.6690091 22 CL 2.7135762 * 10.2810901 4.0156873 9.7669701 6.0106402 23 CL 10.2805005 2.7143884 * 9.7673424 4.0161338 5.5406409 24 H 3.4292385 9.4412525 2.1638015 * 9.7298734 2.8199800 * 25 H 9.4397013 3.4307371 9.7296051 2.1648599 * 6.8340817 26 H 1.0827413 * 11.7105157 2.1628403 * 11.4926775 5.9932709 27 H 11.7096185 1.0827815 * 11.4924981 2.1651125 * 7.4922900 28 H 2.1415222 * 11.4616141 1.0839250 * 11.5425667 5.0099501 29 H 11.4615726 2.1395480 * 11.5433452 1.0836561 * 8.0381785 30 O 4.6023458 7.0453832 5.2245984 6.4794919 4.4160235 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4189937 7.6728518 3.2854766 5.0034082 5.6980386 2 N 4.0999569 5.0202756 6.1363570 2.8213851 * 6.5364971 3 N 1.0112402 * 6.1372759 5.0196661 6.5370985 2.8205762 * 4 C 2.7265031 * 4.7469149 5.8590187 4.1329919 5.2540622 5 C 2.0977588 * 5.8598805 4.7461026 5.2548712 4.1326328 6 C 4.2583018 2.7368328 * 8.1477917 3.4406234 7.0611272 7 C 3.2743086 8.1492770 2.7362484 * 7.0635292 3.4406155 8 C 4.8218385 4.0469061 7.5198394 2.1635981 * 7.4878490 9 C 2.1563372 * 7.5204178 4.0470211 7.4889267 2.1635899 * 10 C 2.7862317 * 3.3293278 7.2510685 4.4922788 5.5949236 11 C 3.2970023 7.2522918 3.3280175 5.5974393 4.4914358 12 C 5.3507357 1.7468676 * 9.5433615 3.9124223 8.1631237 13 C 4.5251722 9.5444121 1.7468051 * 8.1649507 3.9138819 14 C 6.2140020 4.5756289 8.4271280 1.0835394 * 8.8658197 15 C 2.8831095 * 8.4271379 4.5767598 8.8667036 1.0838308 * 16 C 6.6252773 2.7135762 * 10.2805005 3.4292385 9.4397013 17 C 4.9127391 10.2810901 2.7143884 * 9.4412525 3.4307371 18 C 6.9688425 4.0156873 9.7673424 2.1638015 * 9.7296051 19 C 4.2345832 9.7669701 4.0161338 9.7298734 2.1648599 * 20 H 4.6690091 6.0106402 5.5406409 2.8199800 * 6.8340817 21 H 0.0000000 5.5440456 6.0095216 6.8371401 2.8156509 * 22 CL 5.5440456 0.0000000 10.5772215 5.6591025 8.2257713 23 CL 6.0095216 10.5772215 0.0000000 8.2267223 5.6605374 24 H 6.8371401 5.6591025 8.2267223 0.0000000 9.3558270 25 H 2.8156509 * 8.2257713 5.6605374 9.3558270 0.0000000 26 H 7.4967828 2.8453978 * 11.3586937 4.3188444 10.3090507 27 H 5.9914094 11.3590871 2.8434598 * 10.3089332 4.3222272 28 H 8.0416702 4.8549826 10.5446175 2.4818047 * 10.7898246 29 H 5.0075975 10.5458149 4.8538975 10.7904655 2.4848984 * 30 O 2.2583422 * 3.2884476 7.6696018 5.6968301 5.0002430 26 H 27 H 28 H 29 H 30 O 1 O 8.1303868 5.3657961 7.2666933 6.3041434 5.2369876 2 N 5.2338503 7.7907507 4.6203677 8.0249169 3.4976873 3 N 7.7921585 5.2335140 8.0253210 4.6203354 2.8963205 * 4 C 5.7004003 7.0429972 5.6209976 6.9394952 2.4062860 * 5 C 7.0440163 5.6994360 6.9397022 5.6207147 2.9722541 * 6 C 3.3943360 9.3591200 3.8609692 9.0480432 2.4607626 * 7 C 9.3609544 3.3922761 9.0491473 3.8590690 5.0589556 8 C 3.8645398 9.1226412 3.3637822 9.1925661 3.5334093 9 C 9.1237319 3.8647160 9.1928077 3.3635709 4.2666975 10 C 4.7646362 8.1364814 5.3063122 7.6421088 1.2225387 * 11 C 8.1380032 4.7621180 7.6431443 5.3043885 4.4646208 12 C 2.1461793 * 10.7126488 3.3834962 10.2752614 3.2454923 13 C 10.7137599 2.1442890 * 10.2755057 3.3820825 6.4316137 14 C 3.4230470 10.2695008 2.1398234 * 10.5007913 4.8258302 15 C 10.2703242 3.4252095 10.5008205 2.1407215 * 5.1404652 16 C 1.0827413 * 11.7096185 2.1415222 * 11.4615726 4.6023458 17 C 11.7105157 1.0827815 * 11.4616141 2.1395480 * 7.0453832 18 C 2.1628403 * 11.4924981 1.0839250 * 11.5433452 5.2245984 19 C 11.4926775 2.1651125 * 11.5425667 1.0836561 * 6.4794919 20 H 5.9932709 7.4922900 5.0099501 8.0381785 4.4160235 21 H 7.4967828 5.9914094 8.0416702 5.0075975 2.2583422 * 22 CL 2.8453978 * 11.3590871 4.8549826 10.5458149 3.2884476 23 CL 11.3586937 2.8434598 * 10.5446175 4.8538975 7.6696018 24 H 4.3188444 10.3089332 2.4818047 * 10.7904655 5.6968301 25 H 10.3090507 4.3222272 10.7898246 2.4848984 * 5.0002430 26 H 0.0000000 12.7417692 2.4710350 * 12.4062537 5.3687769 27 H 12.7417692 0.0000000 12.4048026 2.4716733 * 8.1277309 28 H 2.4710350 * 12.4048026 0.0000000 12.5561431 6.3051249 29 H 12.4062537 2.4716733 * 12.5561431 0.0000000 7.2650628 30 O 5.3687769 8.1277309 6.3051249 7.2650628 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 34674.7 ( 577.9 MIN) TOTAL WALL CLOCK TIME= 34674.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.06 TOTAL CPU TIME= 34675.8 ( 577.9 MIN) TOTAL WALL CLOCK TIME= 34675.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5310570252 -1794.5310570252 0.056585136 0.008674413 1575061505 57210831 2 1 0 -1794.5333044535 -0.0022474282 0.002578195 0.000688021 1575055126 57212219 3 2 0 -1794.5333139345 -0.0000094810 0.002071865 0.001145749 1575054691 57212243 4 3 0 -1794.5333316593 -0.0000177248 0.000564740 0.000603745 1575054614 57212297 5 4 0 -1794.5333343804 -0.0000027211 0.000189094 0.000208148 1575055192 57212248 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5328030493 0.0005313311 0.018061975 0.003724716 1575055124 57212251 7 6 0 -1794.5329031526 -0.0001001033 0.001050904 0.000320460 1575047195 57213390 8 7 0 -1794.5329008966 0.0000022560 0.000677724 0.000498952 1575048303 57213275 9 8 0 -1794.5329057544 -0.0000048578 0.000197629 0.000294190 1575047689 57213349 10 9 0 -1794.5329062373 -0.0000004828 0.000070397 0.000143064 1575047718 57213359 11 10 0 -1794.5329063850 -0.0000001477 0.000021183 0.000017047 1575047808 57213351 12 11 0 -1794.5329063932 -0.0000000082 0.000005392 0.000005188 1575047767 57213350 13 12 0 -1794.5329063936 -0.0000000004 0.000003485 0.000002745 1575047762 57213351 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1092.7 SECONDS ( 84.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 68.6, LAST ITERATION= 90.7 TIME TO SOLVE SCF EQUATIONS= 14.7 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5329063936 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7697219433 TOTAL ELECTRON NUMBER = 167.9989061877 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1111.75 TOTAL CPU TIME= 35787.5 ( 596.5 MIN) TOTAL WALL CLOCK TIME= 35787.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.04 TOTAL CPU TIME= 35788.5 ( 596.5 MIN) TOTAL WALL CLOCK TIME= 35788.5 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 157.72 TOTAL CPU TIME= 35946.3 ( 599.1 MIN) TOTAL WALL CLOCK TIME= 35946.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 92.86 TOTAL CPU TIME= 36039.1 ( 600.7 MIN) TOTAL WALL CLOCK TIME= 36039.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 29 ENERGY= -1794.5329064 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0001494 0.0019129 0.0007055 2 N 7.0 0.0003331 0.0001788 -0.0036289 3 N 7.0 -0.0002824 0.0001437 0.0026738 4 C 6.0 0.0006750 0.0007497 0.0040187 5 C 6.0 -0.0004249 -0.0008874 -0.0039227 6 C 6.0 0.0000683 0.0000422 -0.0039702 7 C 6.0 -0.0009558 -0.0003338 0.0026602 8 C 6.0 -0.0003770 -0.0001008 0.0062303 9 C 6.0 0.0005935 0.0001427 -0.0041132 10 C 6.0 -0.0004041 -0.0010269 0.0010157 11 C 6.0 0.0002895 -0.0018111 -0.0008309 12 C 6.0 0.0002037 -0.0000199 -0.0019629 13 C 6.0 -0.0001581 0.0001289 0.0015126 14 C 6.0 -0.0000166 0.0001552 0.0009436 15 C 6.0 -0.0000487 -0.0002042 0.0008443 16 C 6.0 -0.0000245 -0.0002184 0.0057144 17 C 6.0 -0.0001277 -0.0004652 -0.0025257 18 C 6.0 -0.0000798 -0.0003621 -0.0063662 19 C 6.0 0.0006699 0.0004796 0.0013262 20 H 1.0 -0.0002878 -0.0001455 -0.0004276 21 H 1.0 0.0001251 -0.0001261 0.0002842 22 CL 17.0 0.0001677 0.0001170 0.0003419 23 CL 17.0 -0.0000960 -0.0000245 -0.0003583 24 H 1.0 -0.0001881 0.0001512 -0.0000773 25 H 1.0 0.0003908 -0.0003067 0.0000572 26 H 1.0 0.0006326 -0.0000049 -0.0010055 27 H 1.0 -0.0005964 0.0004602 0.0004816 28 H 1.0 -0.0002651 -0.0002436 0.0014391 29 H 1.0 0.0001805 0.0005506 -0.0003309 30 O 8.0 0.0001528 0.0010683 -0.0007288 MAXIMUM GRADIENT = 0.0063662 RMS GRADIENT = 0.0016417 NSERCH: 29 E= -1794.5329063936 GRAD. MAX= 0.0063662 R.M.S.= 0.0016417 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0006029419 PREDICTED ENERGY CHANGE WAS -0.0002239262 RATIO= -2.693 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 93.074835 TRIM/QA LAMBDA FOR NON-TS MODES = -0.12937055 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6950295257 1.9967068463 0.0173500002 N 7.0 1.1524420687 1.4599911554 -0.0134738115 N 7.0 -1.1523543461 -1.4598939974 0.0162492583 C 6.0 0.6563161863 0.1752261877 0.0024759639 C 6.0 -0.6563258308 -0.1749720218 -0.0040550531 C 6.0 2.9936853469 0.0941519719 -0.0132255325 C 6.0 -2.9941028315 -0.0946777770 0.0154891138 C 6.0 2.5366435556 1.4362010057 -0.0038624057 C 6.0 -2.5363736667 -1.4364887748 0.0090484952 C 6.0 1.8053361421 -0.7780451934 -0.0110483531 C 6.0 -1.8059753296 0.7774859573 0.0064717349 C 6.0 4.3672245967 -0.1557163793 -0.0035035559 C 6.0 -4.3671756995 0.1554804964 0.0034606617 C 6.0 3.4218774631 2.5105675594 -0.0000899734 C 6.0 -3.4209263072 -2.5113435181 0.0106824307 C 6.0 5.2671328505 0.9047334690 0.0097329893 C 6.0 -5.2668877729 -0.9050137969 -0.0107280702 C 6.0 4.7833440007 2.2180722941 -0.0035832972 C 6.0 -4.7822799617 -2.2181631770 -0.0027467108 H 1.0 0.5461802343 2.2692299833 0.0007536214 H 1.0 -0.5480033245 -2.2704830832 0.0007176363 CL 17.0 4.9753166576 -1.7933323285 0.0005563686 CL 17.0 -4.9744877892 1.7933763026 -0.0031862028 H 1.0 3.0657975900 3.5338978381 -0.0033924560 H 1.0 -3.0642077324 -3.5346684689 0.0176843627 H 1.0 6.3314315570 0.7080159612 0.0135751156 H 1.0 -6.3308454176 -0.7060615302 -0.0207707030 H 1.0 5.4966408278 3.0341407206 0.0022920856 H 1.0 -5.4967947543 -3.0329929755 -0.0074443144 O 8.0 1.6935712128 -1.9954247278 -0.0252693985 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8977764 * 3.4989408 2.9743637 * 2.4073954 * 2 N 2.8977764 * 0.0000000 3.7200402 1.3773222 * 2.4382032 * 3 N 3.4989408 3.7200402 0.0000000 2.4382569 * 1.3774908 * 4 C 2.9743637 * 1.3773222 * 2.4382569 * 0.0000000 1.3585693 * 5 C 2.4073954 * 2.4382032 * 1.3774908 * 1.3585693 * 0.0000000 6 C 5.0601084 2.2925299 * 4.4278181 2.3388275 * 3.6599308 7 C 2.4620082 * 4.4285064 2.2925648 * 3.6604066 2.3392372 * 8 C 4.2686853 1.3844393 * 4.6900401 2.2640072 * 3.5764413 9 C 3.5347929 4.6901455 1.3842359 * 3.5764419 2.2641060 * 10 C 4.4668350 2.3313265 * 3.0353906 1.4930359 * 2.5344676 * 11 C 1.2243067 * 3.0361892 2.3309194 * 2.5348792 * 1.4929772 * 12 C 6.4330619 3.5979768 5.6715978 3.7256409 5.0235874 13 C 3.2450998 5.6717030 3.5978708 5.0235308 3.7255419 14 C 5.1426738 2.5008452 * 6.0570974 3.6196899 4.8830196 15 C 4.8271402 6.0570439 2.5003991 * 4.8827892 3.6196498 16 C 7.0472810 4.1520513 6.8411491 4.6681756 6.0210727 17 C 4.6020585 6.8411294 4.1518677 6.0209167 4.6680067 18 C 6.4821882 3.7092093 6.9828607 4.6049555 5.9427830 19 C 5.2246195 6.9821100 3.7083275 5.9419414 4.6041426 20 H 2.2577789 * 1.0112484 * 4.0977586 2.0968989 * 2.7239984 * 21 H 4.4186939 4.0997749 1.0112052 * 2.7261479 * 2.0983144 * 22 CL 7.6719096 5.0198287 6.1367564 4.7464715 5.8595656 23 CL 3.2858198 6.1360020 5.0192479 5.8587025 4.7456210 24 H 5.0028853 2.8217229 * 6.5369066 4.1335590 5.2545141 25 H 5.6983122 6.5366453 2.8213250 * 5.2541267 4.1335128 26 H 8.1292568 5.2333670 7.7914628 5.7000809 7.0433466 27 H 5.3663022 7.7904704 5.2332020 7.0425589 5.6993428 28 H 7.2661281 4.6206340 8.0253149 5.6215776 6.9395564 29 H 6.3049119 8.0249170 4.6205372 6.9392754 5.6212485 30 O 5.2365586 3.4975504 2.8961715 * 2.4059080 * 2.9726275 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0601084 2.4620082 * 4.2686853 3.5347929 4.4668350 2 N 2.2925299 * 4.4285064 1.3844393 * 4.6901455 2.3313265 * 3 N 4.4278181 2.2925648 * 4.6900401 1.3842359 * 3.0353906 4 C 2.3388275 * 3.6604066 2.2640072 * 3.5764419 1.4930359 * 5 C 3.6599308 2.3392372 * 3.5764413 2.2641060 * 2.5344676 * 6 C 0.0000000 5.9908337 1.4177695 * 5.7380232 1.4740782 * 7 C 5.9908337 0.0000000 5.7387385 1.4177497 * 4.8479181 8 C 1.4177695 * 5.7387385 0.0000000 5.8299243 2.3318980 * 9 C 5.7380232 1.4177497 * 5.8299243 0.0000000 4.3914002 10 C 1.4740782 * 4.8479181 2.3318980 * 4.3914002 0.0000000 11 C 4.8481002 1.4739056 * 4.3923059 2.3313456 * 3.9321183 12 C 1.3961156 * 7.3616050 2.4259489 * 7.0214104 2.6364033 * 13 C 7.3611354 1.3957267 * 7.0216109 2.4261561 * 6.2427224 14 C 2.4540956 * 6.9247635 1.3920908 * 7.1470339 3.6644645 15 C 6.9236133 2.4540731 * 7.1467446 1.3920304 * 5.5062341 16 C 2.4137384 * 8.3214705 2.7817646 * 8.1471490 3.8491833 17 C 8.3207816 2.4130651 * 8.1471734 2.7818275 * 7.0733636 18 C 2.7774104 * 8.1140530 2.3788623 * 8.1813350 4.2243705 19 C 8.1124933 2.7761665 * 8.1805269 2.3780768 * 6.7431962 20 H 3.2743612 4.2569803 2.1577541 * 4.8202239 3.2971956 21 H 4.2585505 3.2737974 4.8222997 2.1562079 * 2.7867034 * 22 CL 2.7367224 * 8.1484537 4.0468545 7.5201663 3.3286212 23 CL 8.1473460 2.7362422 * 7.5196189 4.0467986 7.2510884 24 H 3.4405157 7.0632366 2.1634085 * 7.4892737 4.4924018 25 H 7.0616826 3.4407057 7.4886276 2.1635714 * 5.5957354 26 H 3.3938322 9.3600167 3.8640618 9.1234254 4.7638770 27 H 9.3588072 3.3924852 9.1226057 3.8642501 8.1365058 28 H 3.8611605 9.0488898 3.3637826 9.1932527 5.3064743 29 H 9.0480562 3.8597525 9.1929233 3.3635087 7.6423765 30 O 2.4610511 * 5.0585362 3.5337352 4.2668514 1.2225819 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2243067 * 6.4330619 3.2450998 5.1426738 4.8271402 2 N 3.0361892 3.5979768 5.6717030 2.5008452 * 6.0570439 3 N 2.3309194 * 5.6715978 3.5978708 6.0570974 2.5003991 * 4 C 2.5348792 * 3.7256409 5.0235308 3.6196899 4.8827892 5 C 1.4929772 * 5.0235874 3.7255419 4.8830196 3.6196498 6 C 4.8481002 1.3961156 * 7.3611354 2.4540956 * 6.9236133 7 C 1.4739056 * 7.3616050 1.3957267 * 6.9247635 2.4540731 * 8 C 4.3923059 2.4259489 * 7.0216109 1.3920908 * 7.1467446 9 C 2.3313456 * 7.0214104 2.4261561 * 7.1470339 1.3920304 * 10 C 3.9321183 2.6364033 * 6.2427224 3.6644645 5.5062341 11 C 0.0000000 6.2433455 2.6356493 * 5.5076365 3.6639437 12 C 6.2433455 0.0000000 8.7399451 2.8289155 * 8.1366132 13 C 2.6356493 * 8.7399451 0.0000000 8.1373089 2.8297333 * 14 C 5.5076365 2.8289155 * 8.1373089 0.0000000 8.4878543 15 C 3.6639437 8.1366132 2.8297333 * 8.4878543 0.0000000 16 C 7.0742535 1.3908860 * 9.6634011 2.4461740 * 9.3355211 17 C 3.8482485 9.6632096 1.3908024 * 9.3360029 2.4471059 * 18 C 6.7449625 2.4099851 * 9.3801037 1.3925361 * 9.4698273 19 C 4.2228412 9.3790789 2.4096752 * 9.4693770 1.3926302 * 20 H 2.7853130 * 4.5255677 5.3487392 2.8858065 * 6.2122392 21 H 3.2973689 5.3508618 4.5245314 6.2143704 2.8830192 * 22 CL 7.2522454 1.7468768 * 9.5435865 4.5756669 8.4268938 23 CL 3.3274010 9.5428797 1.7468757 * 8.4269403 4.5765007 24 H 5.5975062 3.9124117 8.1647316 1.0835168 * 8.8669458 25 H 4.4919873 8.1635747 3.9134546 8.8664816 1.0837394 * 26 H 8.1377065 2.1457945 * 10.7128705 3.4227013 10.2699936 27 H 4.7619434 10.7122304 2.1444908 * 10.2695051 3.4245674 28 H 7.6433442 3.3839035 10.2752889 2.1398078 * 10.5012128 29 H 5.3049120 10.2750968 3.3826796 10.5011348 2.1404851 * 30 O 4.4650719 3.2455235 6.4311641 4.8261416 5.1405787 16 C 17 C 18 C 19 C 20 H 1 O 7.0472810 4.6020585 6.4821882 5.2246195 2.2577789 * 2 N 4.1520513 6.8411294 3.7092093 6.9821100 1.0112484 * 3 N 6.8411491 4.1518677 6.9828607 3.7083275 4.0977586 4 C 4.6681756 6.0209167 4.6049555 5.9419414 2.0968989 * 5 C 6.0210727 4.6680067 5.9427830 4.6041426 2.7239984 * 6 C 2.4137384 * 8.3207816 2.7774104 * 8.1124933 3.2743612 7 C 8.3214705 2.4130651 * 8.1140530 2.7761665 * 4.2569803 8 C 2.7817646 * 8.1471734 2.3788623 * 8.1805269 2.1577541 * 9 C 8.1471490 2.7818275 * 8.1813350 2.3780768 * 4.8202239 10 C 3.8491833 7.0733636 4.2243705 6.7431962 3.2971956 11 C 7.0742535 3.8482485 6.7449625 4.2228412 2.7853130 * 12 C 1.3908860 * 9.6632096 2.4099851 * 9.3790789 4.5255677 13 C 9.6634011 1.3908024 * 9.3801037 2.4096752 * 5.3487392 14 C 2.4461740 * 9.3360029 1.3925361 * 9.4693770 2.8858065 * 15 C 9.3355211 2.4471059 * 9.4698273 1.3926302 * 6.2122392 16 C 0.0000000 10.6883672 1.3996742 * 10.5234660 4.9141963 17 C 10.6883672 0.0000000 10.5242993 1.3997392 * 6.6232707 18 C 1.3996742 * 10.5242993 0.0000000 10.5442566 4.2374748 19 C 10.5234660 1.3997392 * 10.5442566 0.0000000 6.9662901 20 H 4.9141963 6.6232707 4.2374748 6.9662901 0.0000000 21 H 6.6255483 4.9124849 6.9692476 4.2346013 4.6697144 22 CL 2.7138165 * 10.2806609 4.0159977 9.7668410 6.0101300 23 CL 10.2801093 2.7141967 * 9.7670696 4.0161416 5.5411396 24 H 3.4290749 9.4412730 2.1636457 * 9.7302892 2.8191973 * 25 H 9.4403172 3.4304067 9.7302902 2.1645729 * 6.8352341 26 H 1.0823328 * 11.7099730 2.1626696 * 11.4924921 5.9922188 27 H 11.7093420 1.0824457 * 11.4924349 2.1644471 * 7.4930838 28 H 2.1417527 * 11.4617039 1.0838794 * 11.5430903 5.0092066 29 H 11.4615933 2.1403652 * 11.5436110 1.0837440 * 8.0393521 30 O 4.6024434 7.0453670 5.2250094 6.4797198 4.4163857 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4186939 7.6719096 3.2858198 5.0028853 5.6983122 2 N 4.0997749 5.0198287 6.1360020 2.8217229 * 6.5366453 3 N 1.0112052 * 6.1367564 5.0192479 6.5369066 2.8213250 * 4 C 2.7261479 * 4.7464715 5.8587025 4.1335590 5.2541267 5 C 2.0983144 * 5.8595656 4.7456210 5.2545141 4.1335128 6 C 4.2585505 2.7367224 * 8.1473460 3.4405157 7.0616826 7 C 3.2737974 8.1484537 2.7362422 * 7.0632366 3.4407057 8 C 4.8222997 4.0468545 7.5196189 2.1634085 * 7.4886276 9 C 2.1562079 * 7.5201663 4.0467986 7.4892737 2.1635714 * 10 C 2.7867034 * 3.3286212 7.2510884 4.4924018 5.5957354 11 C 3.2973689 7.2522454 3.3274010 5.5975062 4.4919873 12 C 5.3508618 1.7468768 * 9.5428797 3.9124117 8.1635747 13 C 4.5245314 9.5435865 1.7468757 * 8.1647316 3.9134546 14 C 6.2143704 4.5756669 8.4269403 1.0835168 * 8.8664816 15 C 2.8830192 * 8.4268938 4.5765007 8.8669458 1.0837394 * 16 C 6.6255483 2.7138165 * 10.2801093 3.4290749 9.4403172 17 C 4.9124849 10.2806609 2.7141967 * 9.4412730 3.4304067 18 C 6.9692476 4.0159977 9.7670696 2.1636457 * 9.7302902 19 C 4.2346013 9.7668410 4.0161416 9.7302892 2.1645729 * 20 H 4.6697144 6.0101300 5.5411396 2.8191973 * 6.8352341 21 H 0.0000000 5.5438918 6.0090543 6.8374273 2.8159789 * 22 CL 5.5438918 0.0000000 10.5765354 5.6591218 8.2259648 23 CL 6.0090543 10.5765354 0.0000000 8.2265184 5.6601826 24 H 6.8374273 5.6591218 8.2265184 0.0000000 9.3563903 25 H 2.8159789 * 8.2259648 5.6601826 9.3563903 0.0000000 26 H 7.4965490 2.8453401 * 11.3579092 4.3185949 10.3091428 27 H 5.9907545 11.3583411 2.8438011 * 10.3089503 4.3212750 28 H 8.0421862 4.8555410 10.5443853 2.4816906 * 10.7906264 29 H 5.0071973 10.5452330 4.8545508 10.7908322 2.4839061 * 30 O 2.2585369 * 3.2880635 7.6693228 5.6970950 5.0007576 26 H 27 H 28 H 29 H 30 O 1 O 8.1292568 5.3663022 7.2661281 6.3049119 5.2365586 2 N 5.2333670 7.7904704 4.6206340 8.0249170 3.4975504 3 N 7.7914628 5.2332020 8.0253149 4.6205372 2.8961715 * 4 C 5.7000809 7.0425589 5.6215776 6.9392754 2.4059080 * 5 C 7.0433466 5.6993428 6.9395564 5.6212485 2.9726275 * 6 C 3.3938322 9.3588072 3.8611605 9.0480562 2.4610511 * 7 C 9.3600167 3.3924852 9.0488898 3.8597525 5.0585362 8 C 3.8640618 9.1226057 3.3637826 9.1929233 3.5337352 9 C 9.1234254 3.8642501 9.1932527 3.3635087 4.2668514 10 C 4.7638770 8.1365058 5.3064743 7.6423765 1.2225819 * 11 C 8.1377065 4.7619434 7.6433442 5.3049120 4.4650719 12 C 2.1457945 * 10.7122304 3.3839035 10.2750968 3.2455235 13 C 10.7128705 2.1444908 * 10.2752889 3.3826796 6.4311641 14 C 3.4227013 10.2695051 2.1398078 * 10.5011348 4.8261416 15 C 10.2699936 3.4245674 10.5012128 2.1404851 * 5.1405787 16 C 1.0823328 * 11.7093420 2.1417527 * 11.4615933 4.6024434 17 C 11.7099730 1.0824457 * 11.4617039 2.1403652 * 7.0453670 18 C 2.1626696 * 11.4924349 1.0838794 * 11.5436110 5.2250094 19 C 11.4924921 2.1644471 * 11.5430903 1.0837440 * 6.4797198 20 H 5.9922188 7.4930838 5.0092066 8.0393521 4.4163857 21 H 7.4965490 5.9907545 8.0421862 5.0071973 2.2585369 * 22 CL 2.8453401 * 11.3583411 4.8555410 10.5452330 3.2880635 23 CL 11.3579092 2.8438011 * 10.5443853 4.8545508 7.6693228 24 H 4.3185949 10.3089503 2.4816906 * 10.7908322 5.6970950 25 H 10.3091428 4.3212750 10.7906264 2.4839061 * 5.0007576 26 H 0.0000000 12.7410381 2.4714084 * 12.4057457 5.3684122 27 H 12.7410381 0.0000000 12.4048005 2.4719280 * 8.1273452 28 H 2.4714084 * 12.4048005 0.0000000 12.5565056 6.3056028 29 H 12.4057457 2.4719280 * 12.5565056 0.0000000 7.2648626 30 O 5.3684122 8.1273452 6.3056028 7.2648626 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 36039.2 ( 600.7 MIN) TOTAL WALL CLOCK TIME= 36039.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.15 TOTAL CPU TIME= 36040.4 ( 600.7 MIN) TOTAL WALL CLOCK TIME= 36040.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5332387072 -1794.5332387072 0.019949811 0.003674884 1562907811 57212986 2 1 0 -1794.5338468574 -0.0006081502 0.001253237 0.000423127 1562924572 57210192 3 2 0 -1794.5338475037 -0.0000006463 0.000711754 0.000632693 1562924614 57210126 4 3 0 -1794.5338558156 -0.0000083119 0.000247235 0.000119737 1562925052 57210149 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -1794.5333128177 0.0005429979 0.018204458 0.003663997 1562924850 57210140 6 5 0 -1794.5334124495 -0.0000996318 0.001097113 0.000365366 1562917200 57211068 7 6 0 -1794.5334100755 0.0000023740 0.000603784 0.000488887 1562918625 57210914 8 7 0 -1794.5334159194 -0.0000058439 0.000217839 0.000169125 1562918150 57210969 9 8 0 -1794.5334162147 -0.0000002953 0.000076703 0.000083985 1562918035 57210980 10 9 0 -1794.5334163098 -0.0000000951 0.000018286 0.000016622 1562918099 57210981 11 10 0 -1794.5334163162 -0.0000000064 0.000006815 0.000007944 1562918113 57210977 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 812.1 SECONDS ( 73.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 56.4, LAST ITERATION= 81.6 TIME TO SOLVE SCF EQUATIONS= 12.2 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334163162 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7709645457 TOTAL ELECTRON NUMBER = 167.9988900373 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 828.99 TOTAL CPU TIME= 36869.4 ( 614.5 MIN) TOTAL WALL CLOCK TIME= 36869.4 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.13 TOTAL CPU TIME= 36870.5 ( 614.5 MIN) TOTAL WALL CLOCK TIME= 36870.5 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 147.48 TOTAL CPU TIME= 37018.0 ( 617.0 MIN) TOTAL WALL CLOCK TIME= 37018.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 89.71 TOTAL CPU TIME= 37107.7 ( 618.5 MIN) TOTAL WALL CLOCK TIME= 37107.7 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 30 ENERGY= -1794.5334163 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000266 0.0012914 0.0006464 2 N 7.0 0.0001893 -0.0001047 -0.0013599 3 N 7.0 -0.0000449 0.0002791 0.0013446 4 C 6.0 0.0001296 0.0002808 0.0021086 5 C 6.0 0.0000387 -0.0003311 -0.0020162 6 C 6.0 -0.0000852 0.0002192 -0.0012472 7 C 6.0 -0.0004787 -0.0003458 0.0017585 8 C 6.0 -0.0001230 0.0001062 0.0014429 9 C 6.0 0.0001297 -0.0001062 -0.0018225 10 C 6.0 -0.0000851 -0.0009827 0.0002937 11 C 6.0 -0.0001092 -0.0012309 -0.0010220 12 C 6.0 0.0001724 -0.0000938 -0.0005441 13 C 6.0 -0.0000727 0.0000355 0.0003899 14 C 6.0 0.0000836 0.0000600 0.0009623 15 C 6.0 0.0000817 -0.0001623 0.0005156 16 C 6.0 0.0001195 -0.0000997 0.0018398 17 C 6.0 -0.0002795 -0.0001945 -0.0006918 18 C 6.0 -0.0001014 -0.0003755 -0.0022147 19 C 6.0 0.0004798 0.0004423 -0.0000422 20 H 1.0 -0.0002290 -0.0000104 -0.0001613 21 H 1.0 0.0000603 -0.0001761 0.0001445 22 CL 17.0 0.0001517 0.0000740 0.0000761 23 CL 17.0 -0.0001052 -0.0000238 -0.0001298 24 H 1.0 -0.0001900 0.0001323 -0.0001215 25 H 1.0 0.0003234 -0.0002639 0.0001393 26 H 1.0 0.0003695 0.0000048 -0.0001584 27 H 1.0 -0.0003944 0.0003218 0.0000693 28 H 1.0 -0.0002752 -0.0002161 0.0003062 29 H 1.0 0.0002067 0.0004298 -0.0000034 30 O 8.0 0.0000110 0.0010404 -0.0005026 MAXIMUM GRADIENT = 0.0022147 RMS GRADIENT = 0.0006881 NSERCH: 30 E= -1794.5334163162 GRAD. MAX= 0.0022147 R.M.S.= 0.0006881 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005099225 PREDICTED ENERGY CHANGE WAS -0.0005378061 RATIO= 0.948 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 460.571822 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03333640 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6942632694 1.9931465546 0.0099901666 N 7.0 1.1524859702 1.4591670266 -0.0078151072 N 7.0 -1.1534809820 -1.4602187791 0.0047024499 C 6.0 0.6557163594 0.1729846085 -0.0175279913 C 6.0 -0.6568330517 -0.1742193588 0.0159608795 C 6.0 2.9933888116 0.0920277376 -0.0098842838 C 6.0 -2.9907725967 -0.0907346389 -0.0009519463 C 6.0 2.5373855020 1.4338308229 0.0059794178 C 6.0 -2.5386465759 -1.4335962112 0.0199279959 C 6.0 1.8050128597 -0.7777564412 -0.0166126536 C 6.0 -1.8033117761 0.7813963082 0.0200726177 C 6.0 4.3655139193 -0.1543985415 -0.0056491208 C 6.0 -4.3644023226 0.1564467688 0.0041756506 C 6.0 3.4224858707 2.5092396450 -0.0123153825 C 6.0 -3.4254648948 -2.5077027423 0.0076924883 C 6.0 5.2633457579 0.9081390705 0.0109326161 C 6.0 -5.2615955721 -0.9063648231 -0.0123429548 C 6.0 4.7855107574 2.2238158741 0.0002623677 C 6.0 -4.7888234212 -2.2240310884 0.0061446847 H 1.0 0.5487811881 2.2688985761 0.0020688791 H 1.0 -0.5465151358 -2.2675604297 -0.0012012726 CL 17.0 4.9733511188 -1.7923505103 0.0016550124 CL 17.0 -4.9737538597 1.7937844422 -0.0025369368 H 1.0 3.0685088464 3.5317042326 -0.0007236037 H 1.0 -3.0681190060 -3.5283800184 0.0164639756 H 1.0 6.3249474784 0.7087284295 0.0127039963 H 1.0 -6.3237515908 -0.7117974812 -0.0207660890 H 1.0 5.5040342951 3.0377296654 0.0004912669 H 1.0 -5.5045327477 -3.0406746290 -0.0103922139 O 8.0 1.6949680680 -2.0012540699 -0.0203449087 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8964517 * 3.4954550 2.9725664 * 2.4028675 * 2 N 2.8964517 * 0.0000000 3.7202760 1.3788182 * 2.4376529 * 3 N 3.4954550 3.7202760 0.0000000 2.4374254 * 1.3786154 * 4 C 2.9725664 * 1.3788182 * 2.4374254 * 0.0000000 1.3581083 * 5 C 2.4028675 * 2.4376529 * 1.3786154 * 1.3581083 * 0.0000000 6 C 5.0585304 2.2930324 * 4.4278901 2.3390863 * 3.6600103 7 C 2.4543058 * 4.4236675 2.2915408 * 3.6560504 2.3354934 * 8 C 4.2684542 1.3852000 * 4.6902047 2.2651632 * 3.5761652 9 C 3.5292560 4.6897024 1.3855051 * 3.5758159 2.2643471 * 10 C 4.4635798 2.3301707 * 3.0362633 1.4915736 * 2.5349563 * 11 C 1.2166889 * 3.0326377 2.3339568 * 2.5334557 * 1.4925253 * 12 C 6.4290819 3.5954342 5.6713824 3.7242340 5.0224326 13 C 3.2408552 5.6686224 3.5949442 5.0201928 3.7223042 14 C 5.1427591 2.5011142 * 6.0577523 3.6212054 4.8828879 15 C 4.8223136 6.0575515 2.5018278 * 4.8829050 3.6208473 16 C 7.0417019 4.1476682 6.8399432 4.6659952 6.0183089 17 C 4.5971214 6.8363882 4.1453167 6.0149483 4.6626898 18 C 6.4838857 3.7126301 6.9888307 4.6110115 5.9472620 19 C 5.2307652 6.9903720 3.7147175 5.9488871 4.6125014 20 H 2.2599448 * 1.0100606 * 4.0992706 2.0987316 * 2.7244309 * 21 H 4.4126041 4.0957473 1.0100708 * 2.7206410 * 2.0963162 * 22 CL 7.6672772 5.0171173 6.1358286 4.7439309 5.8581163 23 CL 3.2855686 6.1353738 5.0182740 5.8581697 4.7443847 24 H 5.0051246 2.8225174 * 6.5379296 4.1355589 5.2547426 25 H 5.6898838 6.5337372 2.8183804 * 5.2505433 4.1309435 26 H 8.1214210 5.2266564 7.7866095 5.6945691 7.0373906 27 H 5.3618868 7.7850744 5.2242206 7.0353268 5.6924779 28 H 7.2737014 4.6290282 8.0345546 5.6314541 6.9478876 29 H 6.3133133 8.0352025 4.6292246 6.9481167 5.6318250 30 O 5.2386110 3.5027072 2.8994842 * 2.4098477 * 2.9783120 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0585304 2.4543058 * 4.2684542 3.5292560 4.4635798 2 N 2.2930324 * 4.4236675 1.3852000 * 4.6897024 2.3301707 * 3 N 4.4278901 2.2915408 * 4.6902047 1.3855051 * 3.0362633 4 C 2.3390863 * 3.6560504 2.2651632 * 3.5758159 1.4915736 * 5 C 3.6600103 2.3354934 * 3.5761652 2.2643471 * 2.5349563 * 6 C 0.0000000 5.9869583 1.4172601 * 5.7386264 1.4726871 * 7 C 5.9869583 0.0000000 5.7345340 1.4170854 * 4.8447706 8 C 1.4172601 * 5.7345340 0.0000000 5.8299600 2.3298065 * 9 C 5.7386264 1.4170854 * 5.8299600 0.0000000 4.3930443 10 C 1.4726871 * 4.8447706 2.3298065 * 4.3930443 0.0000000 11 C 4.8460771 1.4734713 * 4.3894786 2.3338614 * 3.9309426 12 C 1.3940843 * 7.3565635 2.4217063 * 7.0217115 2.6353104 * 13 C 7.3580866 1.3957018 * 7.0190020 2.4211297 * 6.2397798 14 C 2.4550038 * 6.9202514 1.3929255 * 7.1471739 3.6634111 15 C 6.9253585 2.4557620 * 7.1478161 1.3929470 * 5.5091925 16 C 2.4122967 * 8.3143466 2.7761909 * 8.1458511 3.8474756 17 C 8.3151405 2.4128861 * 8.1425400 2.7737097 * 7.0677799 18 C 2.7850179 * 8.1134289 2.3828924 * 8.1865946 4.2300223 19 C 8.1195574 2.7899804 * 8.1886074 2.3850101 * 6.7506226 20 H 3.2733799 4.2539768 2.1568265 * 4.8208917 3.2955385 21 H 4.2542510 3.2730666 4.8177580 2.1597524 * 2.7837811 * 22 CL 2.7333615 * 8.1438793 4.0425479 7.5205816 3.3268757 23 CL 8.1468639 2.7356223 * 7.5197642 4.0430481 7.2501516 24 H 3.4405089 7.0595294 2.1640725 * 7.4896480 4.4908937 25 H 7.0604478 3.4385595 7.4863427 2.1606648 * 5.5959305 26 H 3.3882316 9.3499716 3.8563512 9.1188216 4.7581830 27 H 9.3517570 3.3904071 9.1172467 3.8535269 8.1290331 28 H 3.8704791 9.0525706 3.3724660 9.2020568 5.3142249 29 H 9.0569584 3.8757225 9.2029298 3.3734405 7.6518164 30 O 2.4632975 * 5.0602990 3.5369716 4.2716917 1.2284422 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2166889 * 6.4290819 3.2408552 5.1427591 4.8223136 2 N 3.0326377 3.5954342 5.6686224 2.5011142 * 6.0575515 3 N 2.3339568 * 5.6713824 3.5949442 6.0577523 2.5018278 * 4 C 2.5334557 * 3.7242340 5.0201928 3.6212054 4.8829050 5 C 1.4925253 * 5.0224326 3.7223042 4.8828879 3.6208473 6 C 4.8460771 1.3940843 * 7.3580866 2.4550038 * 6.9253585 7 C 1.4734713 * 7.3565635 1.3957018 * 6.9202514 2.4557620 * 8 C 4.3894786 2.4217063 * 7.0190020 1.3929255 * 7.1478161 9 C 2.3338614 * 7.0217115 2.4211297 * 7.1471739 1.3929470 * 10 C 3.9309426 2.6353104 * 6.2397798 3.6634111 5.5091925 11 C 0.0000000 6.2394538 2.6362852 * 5.5041305 3.6673842 12 C 6.2394538 0.0000000 8.7354541 2.8256530 * 8.1386467 13 C 2.6362852 * 8.7354541 0.0000000 8.1345887 2.8247670 * 14 C 5.5041305 2.8256530 * 8.1345887 0.0000000 8.4890836 15 C 3.6673842 8.1386467 2.8247670 * 8.4890836 0.0000000 16 C 7.0677999 1.3911733 * 9.6570503 2.4398419 * 9.3361350 17 C 3.8482873 9.6564349 1.3909698 * 9.3316464 2.4364032 * 18 C 6.7448906 2.4150230 * 9.3805618 1.3926456 * 9.4766790 19 C 4.2362799 9.3853828 2.4180182 * 9.4778580 1.3925582 * 20 H 2.7830430 * 4.5210482 5.3480678 2.8837735 * 6.2137415 21 H 3.2978974 5.3472893 4.5224001 6.2105484 2.8889616 * 22 CL 7.2489773 1.7471136 * 9.5389442 4.5726421 8.4292275 23 CL 3.3282344 9.5403013 1.7470630 * 8.4266727 4.5716622 24 H 5.5945744 3.9076336 8.1633667 1.0820665 * 8.8682694 25 H 4.4915390 8.1635249 3.9062066 8.8646281 1.0814597 * 26 H 8.1285874 2.1411924 * 10.7036109 3.4156625 10.2672292 27 H 4.7608478 10.7037993 2.1432498 * 10.2647112 3.4097143 28 H 7.6477925 3.3890926 10.2804594 2.1476288 * 10.5113191 29 H 5.3205442 10.2834057 3.3943622 10.5115752 2.1463712 * 30 O 4.4702057 3.2469842 6.4321259 4.8300037 5.1454942 16 C 17 C 18 C 19 C 20 H 1 O 7.0417019 4.5971214 6.4838857 5.2307652 2.2599448 * 2 N 4.1476682 6.8363882 3.7126301 6.9903720 1.0100606 * 3 N 6.8399432 4.1453167 6.9888307 3.7147175 4.0992706 4 C 4.6659952 6.0149483 4.6110115 5.9488871 2.0987316 * 5 C 6.0183089 4.6626898 5.9472620 4.6125014 2.7244309 * 6 C 2.4122967 * 8.3151405 2.7850179 * 8.1195574 3.2733799 7 C 8.3143466 2.4128861 * 8.1134289 2.7899804 * 4.2539768 8 C 2.7761909 * 8.1425400 2.3828924 * 8.1886074 2.1568265 * 9 C 8.1458511 2.7737097 * 8.1865946 2.3850101 * 4.8208917 10 C 3.8474756 7.0677799 4.2300223 6.7506226 3.2955385 11 C 7.0677999 3.8482873 6.7448906 4.2362799 2.7830430 * 12 C 1.3911733 * 9.6564349 2.4150230 * 9.3853828 4.5210482 13 C 9.6570503 1.3909698 * 9.3805618 2.4180182 * 5.3480678 14 C 2.4398419 * 9.3316464 1.3926456 * 9.4778580 2.8837735 * 15 C 9.3361350 2.4364032 * 9.4766790 1.3925582 * 6.2137415 16 C 0.0000000 10.6802320 1.3998020 * 10.5288469 4.9070219 17 C 10.6802320 0.0000000 10.5234279 1.4000356 * 6.6214034 18 C 1.3998020 * 10.5234279 0.0000000 10.5570475 4.2369698 19 C 10.5288469 1.4000356 * 10.5570475 0.0000000 6.9768515 20 H 4.9070219 6.6214034 4.2369698 6.9768515 0.0000000 21 H 6.6211553 4.9076431 6.9715826 4.2425380 4.6668132 22 CL 2.7160315 * 10.2732322 4.0205570 9.7717153 6.0058774 23 CL 10.2753471 2.7154659 * 9.7687349 4.0220786 5.5429368 24 H 3.4206051 9.4386033 2.1583949 * 9.7399285 2.8184594 * 25 H 9.4390697 3.4186449 9.7348611 2.1592259 * 6.8330530 26 H 1.0801694 * 11.6985954 2.1599792 * 11.4942170 5.9831715 27 H 11.6998301 1.0798624 * 11.4906039 2.1548966 * 7.4911132 28 H 2.1431743 * 11.4653754 1.0856941 * 11.5598044 5.0145426 29 H 11.4691234 2.1480923 * 11.5585453 1.0860110 * 8.0519769 30 O 4.6042226 7.0422031 5.2347965 6.4876716 4.4213630 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4126041 7.6672772 3.2855686 5.0051246 5.6898838 2 N 4.0957473 5.0171173 6.1353738 2.8225174 * 6.5337372 3 N 1.0100708 * 6.1358286 5.0182740 6.5379296 2.8183804 * 4 C 2.7206410 * 4.7439309 5.8581697 4.1355589 5.2505433 5 C 2.0963162 * 5.8581163 4.7443847 5.2547426 4.1309435 6 C 4.2542510 2.7333615 * 8.1468639 3.4405089 7.0604478 7 C 3.2730666 8.1438793 2.7356223 * 7.0595294 3.4385595 8 C 4.8177580 4.0425479 7.5197642 2.1640725 * 7.4863427 9 C 2.1597524 * 7.5205816 4.0430481 7.4896480 2.1606648 * 10 C 2.7837811 * 3.3268757 7.2501516 4.4908937 5.5959305 11 C 3.2978974 7.2489773 3.3282344 5.5945744 4.4915390 12 C 5.3472893 1.7471136 * 9.5403013 3.9076336 8.1635249 13 C 4.5224001 9.5389442 1.7470630 * 8.1633667 3.9062066 14 C 6.2105484 4.5726421 8.4266727 1.0820665 * 8.8646281 15 C 2.8889616 * 8.4292275 4.5716622 8.8682694 1.0814597 * 16 C 6.6211553 2.7160315 * 10.2753471 3.4206051 9.4390697 17 C 4.9076431 10.2732322 2.7154659 * 9.4386033 3.4186449 18 C 6.9715826 4.0205570 9.7687349 2.1583949 * 9.7348611 19 C 4.2425380 9.7717153 4.0220786 9.7399285 2.1592259 * 20 H 4.6668132 6.0058774 5.5429368 2.8184594 * 6.8330530 21 H 0.0000000 5.5402848 6.0079087 6.8337303 2.8193021 * 22 CL 5.5402848 0.0000000 10.5738015 5.6545547 8.2267405 23 CL 6.0079087 10.5738015 0.0000000 8.2279012 5.6530735 24 H 6.8337303 5.6545547 8.2279012 0.0000000 9.3543191 25 H 2.8193021 * 8.2267405 5.6530735 9.3543191 0.0000000 26 H 7.4883568 2.8429440 * 11.3506930 4.3097291 10.3045039 27 H 5.9830797 11.3486839 2.8461846 * 10.3064186 4.3050745 28 H 8.0470649 4.8591461 10.5513721 2.4851150 * 10.7979565 29 H 5.0179407 10.5519907 4.8635154 10.8024673 2.4848923 * 30 O 2.2573286 * 3.2851058 7.6729712 5.7009321 5.0020463 26 H 27 H 28 H 29 H 30 O 1 O 8.1214210 5.3618868 7.2737014 6.3133133 5.2386110 2 N 5.2266564 7.7850744 4.6290282 8.0352025 3.5027072 3 N 7.7866095 5.2242206 8.0345546 4.6292246 2.8994842 * 4 C 5.6945691 7.0353268 5.6314541 6.9481167 2.4098477 * 5 C 7.0373906 5.6924779 6.9478876 5.6318250 2.9783120 * 6 C 3.3882316 9.3517570 3.8704791 9.0569584 2.4632975 * 7 C 9.3499716 3.3904071 9.0525706 3.8757225 5.0602990 8 C 3.8563512 9.1172467 3.3724660 9.2029298 3.5369716 9 C 9.1188216 3.8535269 9.2020568 3.3734405 4.2716917 10 C 4.7581830 8.1290331 5.3142249 7.6518164 1.2284422 * 11 C 8.1285874 4.7608478 7.6477925 5.3205442 4.4702057 12 C 2.1411924 * 10.7037993 3.3890926 10.2834057 3.2469842 13 C 10.7036109 2.1432498 * 10.2804594 3.3943622 6.4321259 14 C 3.4156625 10.2647112 2.1476288 * 10.5115752 4.8300037 15 C 10.2672292 3.4097143 10.5113191 2.1463712 * 5.1454942 16 C 1.0801694 * 11.6998301 2.1431743 * 11.4691234 4.6042226 17 C 11.6985954 1.0798624 * 11.4653754 2.1480923 * 7.0422031 18 C 2.1599792 * 11.4906039 1.0856941 * 11.5585453 5.2347965 19 C 11.4942170 2.1548966 * 11.5598044 1.0860110 * 6.4876716 20 H 5.9831715 7.4911132 5.0145426 8.0519769 4.4213630 21 H 7.4883568 5.9830797 8.0470649 5.0179407 2.2573286 * 22 CL 2.8429440 * 11.3486839 4.8591461 10.5519907 3.2851058 23 CL 11.3506930 2.8461846 * 10.5513721 4.8635154 7.6729712 24 H 4.3097291 10.3064186 2.4851150 * 10.8024673 5.7009321 25 H 10.3045039 4.3050745 10.7979565 2.4848923 * 5.0020463 26 H 0.0000000 12.7282600 2.4694725 * 12.4094786 5.3648678 27 H 12.7282600 0.0000000 12.4078977 2.4687843 * 8.1217340 28 H 2.4694725 * 12.4078977 0.0000000 12.5752004 6.3167062 29 H 12.4094786 2.4687843 * 12.5752004 0.0000000 7.2741533 30 O 5.3648678 8.1217340 6.3167062 7.2741533 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 37107.8 ( 618.5 MIN) TOTAL WALL CLOCK TIME= 37107.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 37108.8 ( 618.5 MIN) TOTAL WALL CLOCK TIME= 37108.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5313750371 -1794.5313750371 0.060919512 0.007642547 1570994373 57208375 2 1 0 -1794.5333555376 -0.0019805005 0.004153657 0.001546012 1570999760 57208211 3 2 0 -1794.5332615431 0.0000939945 0.003261293 0.004115996 1570998366 57208323 4 3 0 -1794.5334008454 -0.0001393023 0.000635806 0.000666141 1570999657 57208201 5 4 0 -1794.5334048159 -0.0000039705 0.000247764 0.000280752 1570999768 57208229 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5328998325 0.0005049835 0.018278113 0.003451897 1570999702 57208201 7 6 0 -1794.5329987530 -0.0000989205 0.001364376 0.000336013 1570988576 57209373 8 7 0 -1794.5329915387 0.0000072142 0.000819658 0.000881718 1570988984 57209324 9 8 0 -1794.5330021365 -0.0000105978 0.000233777 0.000362427 1570988383 57209348 10 9 0 -1794.5330031264 -0.0000009899 0.000082533 0.000112664 1570988771 57209330 11 10 0 -1794.5330032308 -0.0000001044 0.000036025 0.000026331 1570988548 57209350 12 11 0 -1794.5330032457 -0.0000000148 0.000011330 0.000010422 1570988532 57209351 13 12 0 -1794.5330032467 -0.0000000011 0.000004437 0.000003528 1570988506 57209353 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 941.5 SECONDS ( 72.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.0, LAST ITERATION= 81.2 TIME TO SOLVE SCF EQUATIONS= 14.1 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5330032467 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7739261715 TOTAL ELECTRON NUMBER = 167.9988558792 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 959.53 TOTAL CPU TIME= 38068.4 ( 634.5 MIN) TOTAL WALL CLOCK TIME= 38068.4 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.05 TOTAL CPU TIME= 38069.4 ( 634.5 MIN) TOTAL WALL CLOCK TIME= 38069.4 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 149.32 TOTAL CPU TIME= 38218.8 ( 637.0 MIN) TOTAL WALL CLOCK TIME= 38218.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 86.55 TOTAL CPU TIME= 38305.3 ( 638.4 MIN) TOTAL WALL CLOCK TIME= 38305.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 31 ENERGY= -1794.5330032 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0011476 -0.0092503 -0.0011023 2 N 7.0 -0.0010391 0.0012771 -0.0005292 3 N 7.0 0.0006233 -0.0023135 -0.0020247 4 C 6.0 -0.0008372 -0.0010026 -0.0026066 5 C 6.0 -0.0007952 0.0017303 0.0017216 6 C 6.0 0.0014316 -0.0006854 -0.0016253 7 C 6.0 0.0017872 0.0009108 -0.0051322 8 C 6.0 0.0002083 -0.0012558 0.0047210 9 C 6.0 -0.0000532 0.0005507 0.0050226 10 C 6.0 0.0004161 0.0071730 0.0009490 11 C 6.0 0.0012792 0.0087220 0.0032453 12 C 6.0 -0.0009672 0.0000898 -0.0014354 13 C 6.0 -0.0002899 0.0005895 0.0024400 14 C 6.0 -0.0004361 -0.0005862 -0.0034414 15 C 6.0 -0.0003026 0.0007040 -0.0025769 16 C 6.0 -0.0002628 0.0003518 0.0017852 17 C 6.0 0.0016574 0.0007951 -0.0024967 18 C 6.0 0.0004723 0.0015725 0.0001865 19 C 6.0 -0.0020558 -0.0021446 0.0031083 20 H 1.0 0.0003098 -0.0006305 -0.0000986 21 H 1.0 -0.0002862 0.0009946 -0.0002657 22 CL 17.0 -0.0001841 -0.0001849 0.0003811 23 CL 17.0 0.0001018 0.0001246 -0.0000927 24 H 1.0 0.0007886 -0.0007026 0.0008294 25 H 1.0 -0.0006599 0.0012588 0.0002112 26 H 1.0 -0.0012484 0.0002223 -0.0003825 27 H 1.0 0.0014143 -0.0010239 0.0000261 28 H 1.0 0.0011353 0.0004596 -0.0000602 29 H 1.0 -0.0008872 -0.0011046 -0.0006649 30 O 8.0 -0.0001728 -0.0066415 -0.0000920 MAXIMUM GRADIENT = 0.0092503 RMS GRADIENT = 0.0022697 NSERCH: 31 E= -1794.5330032467 GRAD. MAX= 0.0092503 R.M.S.= 0.0022697 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0004130695 PREDICTED ENERGY CHANGE WAS -0.0003923141 RATIO= -1.053 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 55.216864 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11163615 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6932643836 1.9971479081 0.0112529427 N 7.0 1.1528487426 1.4589046598 -0.0053993259 N 7.0 -1.1532253902 -1.4594436607 0.0074348343 C 6.0 0.6565181016 0.1735304217 -0.0142369419 C 6.0 -0.6562887914 -0.1745396465 0.0136325836 C 6.0 2.9929383265 0.0927804249 -0.0064276684 C 6.0 -2.9924740355 -0.0922986580 0.0064254499 C 6.0 2.5372920858 1.4351918500 -0.0047555141 C 6.0 -2.5379059140 -1.4348823447 0.0132651385 C 6.0 1.8052283195 -0.7797491670 -0.0193279747 C 6.0 -1.8045850831 0.7788782727 0.0164277621 C 6.0 4.3661384439 -0.1548467927 -0.0006764448 C 6.0 -4.3656543843 0.1553568696 -0.0007855221 C 6.0 3.4221975868 2.5103212860 -0.0062955160 C 6.0 -3.4231979242 -2.5096330576 0.0114892278 C 6.0 5.2650069573 0.9064875842 0.0046076506 C 6.0 -5.2648388566 -0.9058158016 -0.0071728623 C 6.0 4.7843888864 2.2210491841 0.0025105431 C 6.0 -4.7854740755 -2.2209186860 0.0011281260 H 1.0 0.5488940272 2.2695137928 0.0024747610 H 1.0 -0.5478179967 -2.2689770574 -0.0009129342 CL 17.0 4.9738196549 -1.7927705386 0.0006371353 CL 17.0 -4.9737822218 1.7932933573 -0.0021264522 H 1.0 3.0667415032 3.5331651476 -0.0023734083 H 1.0 -3.0667618401 -3.5318756278 0.0162779771 H 1.0 6.3279219375 0.7081987570 0.0143407153 H 1.0 -6.3276271723 -0.7093248787 -0.0213709351 H 1.0 5.4999525098 3.0364529294 -0.0002519981 H 1.0 -5.5000705949 -3.0374421293 -0.0095182948 O 8.0 1.6942515817 -1.9977543987 -0.0201130543 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8966089 * 3.4985257 2.9745097 * 2.4065641 * 2 N 2.8966089 * 0.0000000 3.7195295 1.3779003 * 2.4375154 * 3 N 3.4985257 3.7195295 0.0000000 2.4376722 * 1.3776657 * 4 C 2.9745097 * 1.3779003 * 2.4376722 * 0.0000000 1.3584518 * 5 C 2.4065641 * 2.4375154 * 1.3776657 * 1.3584518 * 0.0000000 6 C 5.0584013 2.2917736 * 4.4272187 2.3378283 * 3.6590601 7 C 2.4604382 * 4.4260674 2.2917072 * 3.6587205 2.3376435 * 8 C 4.2677464 1.3846466 * 4.6903073 2.2647716 * 3.5763854 9 C 3.5344384 4.6899916 1.3849106 * 3.5766035 2.2647178 * 10 C 4.4667151 2.3318156 * 3.0356464 1.4927502 * 2.5350407 * 11 C 1.2233560 * 3.0346873 2.3311876 * 2.5346430 * 1.4925140 * 12 C 6.4302089 3.5957540 5.6714562 3.7241507 5.0224862 13 C 3.2456136 5.6703734 3.5954622 5.0222234 3.7240345 14 C 5.1411678 2.5010841 * 6.0575340 3.6207234 4.8829219 15 C 4.8273952 6.0572089 2.5011376 * 4.8830432 3.6205596 16 C 7.0432325 4.1491095 6.8404200 4.6664495 6.0191731 17 C 4.6025734 6.8394898 4.1487447 6.0189290 4.6662545 18 C 6.4815276 3.7106618 6.9857938 4.6078119 5.9447408 19 C 5.2301003 6.9860447 3.7112147 5.9454942 4.6084699 20 H 2.2586577 * 1.0108959 * 4.0990680 2.0988112 * 2.7250665 * 21 H 4.4172410 4.0974858 1.0109066 * 2.7233152 * 2.0972948 * 22 CL 7.6690028 5.0172948 6.1361090 4.7440124 5.8580680 23 CL 3.2868728 6.1357504 5.0176732 5.8586739 4.7448250 24 H 5.0017188 2.8223308 * 6.5371522 4.1347869 5.2543587 25 H 5.6970713 6.5355544 2.8207577 * 5.2529781 4.1330488 26 H 8.1240895 5.2292764 7.7888566 5.6966225 7.0397746 27 H 5.3668778 7.7883884 5.2285698 7.0397279 5.6966042 28 H 7.2679197 4.6244996 8.0298145 5.6263112 6.9433402 29 H 6.3118382 8.0298498 4.6244383 6.9436267 5.6266303 30 O 5.2378901 3.4988320 2.8980446 * 2.4065334 * 2.9749438 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0584013 2.4604382 * 4.2677464 3.5344384 4.4667151 2 N 2.2917736 * 4.4260674 1.3846466 * 4.6899916 2.3318156 * 3 N 4.4272187 2.2917072 * 4.6903073 1.3849106 * 3.0356464 4 C 2.3378283 * 3.6587205 2.2647716 * 3.5766035 1.4927502 * 5 C 3.6590601 2.3376435 * 3.5763854 2.2647178 * 2.5350407 * 6 C 0.0000000 5.9882870 1.4176335 * 5.7379769 1.4738146 * 7 C 5.9882870 0.0000000 5.7368690 1.4174660 * 4.8467721 8 C 1.4176335 * 5.7368690 0.0000000 5.8305476 2.3328295 * 9 C 5.7379769 1.4174660 * 5.8305476 0.0000000 4.3923885 10 C 1.4738146 * 4.8467721 2.3328295 * 4.3923885 0.0000000 11 C 4.8463887 1.4731359 * 4.3912519 2.3320604 * 3.9320924 12 C 1.3953605 * 7.3588817 2.4234105 * 7.0217173 2.6361168 * 13 C 7.3588609 1.3953528 * 7.0205885 2.4227511 * 6.2413589 14 C 2.4553548 * 6.9225576 1.3924667 * 7.1475764 3.6659682 15 C 6.9238487 2.4554133 * 7.1476813 1.3924203 * 5.5072578 16 C 2.4134078 * 8.3176661 2.7784968 * 8.1466274 3.8489006 17 C 8.3179372 2.4136356 * 8.1457701 2.7778575 * 7.0712015 18 C 2.7818884 * 8.1136422 2.3805606 * 8.1842502 4.2285536 19 C 8.1152301 2.7831458 * 8.1847470 2.3810844 * 6.7464617 20 H 3.2728581 4.2566961 2.1563562 * 4.8219292 3.2980079 21 H 4.2561584 3.2732745 4.8206624 2.1578612 * 2.7847739 * 22 CL 2.7348205 * 8.1457641 4.0443092 7.5202569 3.3266473 23 CL 8.1461892 2.7351622 * 7.5196064 4.0441128 7.2509191 24 H 3.4411786 7.0610310 2.1637501 * 7.4895803 4.4936547 25 H 7.0610632 3.4403932 7.4884993 2.1626554 * 5.5956908 26 H 3.3913547 9.3547122 3.8597614 9.1211678 4.7612898 27 H 9.3550274 3.3918639 9.1206371 3.8587071 8.1331607 28 H 3.8665703 9.0504386 3.3677016 9.1978362 5.3117558 29 H 9.0514918 3.8680958 9.1980257 3.3679573 7.6462191 30 O 2.4611197 * 5.0593342 3.5349785 4.2695546 1.2230508 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2233560 * 6.4302089 3.2456136 5.1411678 4.8273952 2 N 3.0346873 3.5957540 5.6703734 2.5010841 * 6.0572089 3 N 2.3311876 * 5.6714562 3.5954622 6.0575340 2.5011376 * 4 C 2.5346430 * 3.7241507 5.0222234 3.6207234 4.8830432 5 C 1.4925140 * 5.0224862 3.7240345 4.8829219 3.6205596 6 C 4.8463887 1.3953605 * 7.3588609 2.4553548 * 6.9238487 7 C 1.4731359 * 7.3588817 1.3953528 * 6.9225576 2.4554133 * 8 C 4.3912519 2.4234105 * 7.0205885 1.3924667 * 7.1476813 9 C 2.3320604 * 7.0217173 2.4227511 * 7.1475764 1.3924203 * 10 C 3.9320924 2.6361168 * 6.2413589 3.6659682 5.5072578 11 C 0.0000000 6.2409906 2.6359346 * 5.5061482 3.6652747 12 C 6.2409906 0.0000000 8.7373012 2.8273975 * 8.1375013 13 C 2.6359346 * 8.7373012 0.0000000 8.1361248 2.8267554 * 14 C 5.5061482 2.8273975 * 8.1361248 0.0000000 8.4887984 15 C 3.6652747 8.1375013 2.8267554 * 8.4887984 0.0000000 16 C 7.0707535 1.3908354 * 9.6599102 2.4430202 * 9.3356752 17 C 3.8486501 9.6602133 1.3909209 * 9.3345913 2.4421751 * 18 C 6.7449706 2.4124314 * 9.3803192 1.3925951 * 9.4733266 19 C 4.2290324 9.3819331 2.4130764 * 9.4736773 1.3925730 * 20 H 2.7858666 * 4.5220448 5.3499959 2.8833901 * 6.2143254 21 H 3.2968449 5.3494406 4.5225291 6.2131108 2.8854599 * 22 CL 7.2498550 1.7470181 * 9.5404915 4.5742954 8.4275687 23 CL 3.3276407 9.5409313 1.7471855 * 8.4265428 4.5738029 24 H 5.5960944 3.9102260 8.1639512 1.0828545 * 8.8676331 25 H 4.4917357 8.1641055 3.9093601 8.8665240 1.0826123 * 26 H 8.1328144 2.1432843 * 10.7078680 3.4192551 10.2683391 27 H 4.7617315 10.7081510 2.1441631 * 10.2676887 3.4172940 28 H 7.6454687 3.3867283 10.2776901 2.1433424 * 10.5062753 29 H 5.3123994 10.2786923 3.3883539 10.5064056 2.1429941 * 30 O 4.4668649 3.2458690 6.4310747 4.8279120 5.1430835 16 C 17 C 18 C 19 C 20 H 1 O 7.0432325 4.6025734 6.4815276 5.2301003 2.2586577 * 2 N 4.1491095 6.8394898 3.7106618 6.9860447 1.0108959 * 3 N 6.8404200 4.1487447 6.9857938 3.7112147 4.0990680 4 C 4.6664495 6.0189290 4.6078119 5.9454942 2.0988112 * 5 C 6.0191731 4.6662545 5.9447408 4.6084699 2.7250665 * 6 C 2.4134078 * 8.3179372 2.7818884 * 8.1152301 3.2728581 7 C 8.3176661 2.4136356 * 8.1136422 2.7831458 * 4.2566961 8 C 2.7784968 * 8.1457701 2.3805606 * 8.1847470 2.1563562 * 9 C 8.1466274 2.7778575 * 8.1842502 2.3810844 * 4.8219292 10 C 3.8489006 7.0712015 4.2285536 6.7464617 3.2980079 11 C 7.0707535 3.8486501 6.7449706 4.2290324 2.7858666 * 12 C 1.3908354 * 9.6602133 2.4124314 * 9.3819331 4.5220448 13 C 9.6599102 1.3909209 * 9.3803192 2.4130764 * 5.3499959 14 C 2.4430202 * 9.3345913 1.3925951 * 9.4736773 2.8833901 * 15 C 9.3356752 2.4421751 * 9.4733266 1.3925730 * 6.2143254 16 C 0.0000000 10.6846729 1.3996679 * 10.5258183 4.9091309 17 C 10.6846729 0.0000000 10.5244647 1.3997697 * 6.6243718 18 C 1.3996679 * 10.5244647 0.0000000 10.5505146 4.2357721 19 C 10.5258183 1.3997697 * 10.5505146 0.0000000 6.9727662 20 H 4.9091309 6.6243718 4.2357721 6.9727662 0.0000000 21 H 6.6236350 4.9100442 6.9708520 4.2379291 4.6691207 22 CL 2.7149218 * 10.2770072 4.0182877 9.7686808 6.0068398 23 CL 10.2771238 2.7147614 * 9.7675432 4.0186277 5.5431724 24 H 3.4251795 9.4403287 2.1614774 * 9.7348232 2.8171607 * 25 H 9.4402106 3.4246580 9.7332883 2.1616682 * 6.8358816 26 H 1.0812962 * 11.7045978 2.1613308 * 11.4929315 5.9862350 27 H 11.7047294 1.0808928 * 11.4919347 2.1595505 * 7.4940371 28 H 2.1428895 * 11.4639550 1.0848605 * 11.5511886 5.0101081 29 H 11.4648016 2.1445676 * 11.5508434 1.0851138 * 8.0469807 30 O 4.6027738 7.0442485 5.2295090 6.4836022 4.4183630 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4172410 7.6690028 3.2868728 5.0017188 5.6970713 2 N 4.0974858 5.0172948 6.1357504 2.8223308 * 6.5355544 3 N 1.0109066 * 6.1361090 5.0176732 6.5371522 2.8207577 * 4 C 2.7233152 * 4.7440124 5.8586739 4.1347869 5.2529781 5 C 2.0972948 * 5.8580680 4.7448250 5.2543587 4.1330488 6 C 4.2561584 2.7348205 * 8.1461892 3.4411786 7.0610632 7 C 3.2732745 8.1457641 2.7351622 * 7.0610310 3.4403932 8 C 4.8206624 4.0443092 7.5196064 2.1637501 * 7.4884993 9 C 2.1578612 * 7.5202569 4.0441128 7.4895803 2.1626554 * 10 C 2.7847739 * 3.3266473 7.2509191 4.4936547 5.5956908 11 C 3.2968449 7.2498550 3.3276407 5.5960944 4.4917357 12 C 5.3494406 1.7470181 * 9.5409313 3.9102260 8.1641055 13 C 4.5225291 9.5404915 1.7471855 * 8.1639512 3.9093601 14 C 6.2131108 4.5742954 8.4265428 1.0828545 * 8.8665240 15 C 2.8854599 * 8.4275687 4.5738029 8.8676331 1.0826123 * 16 C 6.6236350 2.7149218 * 10.2771238 3.4251795 9.4402106 17 C 4.9100442 10.2770072 2.7147614 * 9.4403287 3.4246580 18 C 6.9708520 4.0182877 9.7675432 2.1614774 * 9.7332883 19 C 4.2379291 9.7686808 4.0186277 9.7348232 2.1616682 * 20 H 4.6691207 6.0068398 5.5431724 2.8171607 * 6.8358816 21 H 0.0000000 5.5421347 6.0075953 6.8359269 2.8178514 * 22 CL 5.5421347 0.0000000 10.5742444 5.6570794 8.2265231 23 CL 6.0075953 10.5742444 0.0000000 8.2266139 5.6563672 24 H 6.8359269 5.6570794 8.2266139 0.0000000 9.3560148 25 H 2.8178514 * 8.2265231 5.6563672 9.3560148 0.0000000 26 H 7.4926369 2.8440514 * 11.3536874 4.3146277 10.3071974 27 H 5.9865790 11.3532832 2.8454111 * 10.3079215 4.3129402 28 H 8.0450678 4.8577995 10.5472541 2.4833935 * 10.7949900 29 H 5.0115286 10.5475915 4.8593250 10.7964439 2.4831676 * 30 O 2.2584965 * 3.2860334 7.6704003 5.6986941 5.0022096 26 H 27 H 28 H 29 H 30 O 1 O 8.1240895 5.3668778 7.2679197 6.3118382 5.2378901 2 N 5.2292764 7.7883884 4.6244996 8.0298498 3.4988320 3 N 7.7888566 5.2285698 8.0298145 4.6244383 2.8980446 * 4 C 5.6966225 7.0397279 5.6263112 6.9436267 2.4065334 * 5 C 7.0397746 5.6966042 6.9433402 5.6266303 2.9749438 * 6 C 3.3913547 9.3550274 3.8665703 9.0514918 2.4611197 * 7 C 9.3547122 3.3918639 9.0504386 3.8680958 5.0593342 8 C 3.8597614 9.1206371 3.3677016 9.1980257 3.5349785 9 C 9.1211678 3.8587071 9.1978362 3.3679573 4.2695546 10 C 4.7612898 8.1331607 5.3117558 7.6462191 1.2230508 * 11 C 8.1328144 4.7617315 7.6454687 5.3123994 4.4668649 12 C 2.1432843 * 10.7081510 3.3867283 10.2786923 3.2458690 13 C 10.7078680 2.1441631 * 10.2776901 3.3883539 6.4310747 14 C 3.4192551 10.2676887 2.1433424 * 10.5064056 4.8279120 15 C 10.2683391 3.4172940 10.5062753 2.1429941 * 5.1430835 16 C 1.0812962 * 11.7047294 2.1428895 * 11.4648016 4.6027738 17 C 11.7045978 1.0808928 * 11.4639550 2.1445676 * 7.0442485 18 C 2.1613308 * 11.4919347 1.0848605 * 11.5508434 5.2295090 19 C 11.4929315 2.1595505 * 11.5511886 1.0851138 * 6.4836022 20 H 5.9862350 7.4940371 5.0101081 8.0469807 4.4183630 21 H 7.4926369 5.9865790 8.0450678 5.0115286 2.2584965 * 22 CL 2.8440514 * 11.3532832 4.8577995 10.5475915 3.2860334 23 CL 11.3536874 2.8454111 * 10.5472541 4.8593250 7.6704003 24 H 4.3146277 10.3079215 2.4833935 * 10.7964439 5.6986941 25 H 10.3071974 4.3129402 10.7949900 2.4831676 * 5.0022096 26 H 0.0000000 12.7347388 2.4711361 * 12.4069256 5.3660293 27 H 12.7347388 0.0000000 12.4065684 2.4708542 * 8.1246902 28 H 2.4711361 * 12.4065684 0.0000000 12.5655400 6.3108634 29 H 12.4069256 2.4708542 * 12.5655400 0.0000000 7.2690670 30 O 5.3660293 8.1246902 6.3108634 7.2690670 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 38305.4 ( 638.4 MIN) TOTAL WALL CLOCK TIME= 38305.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 38306.5 ( 638.4 MIN) TOTAL WALL CLOCK TIME= 38306.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5333338630 -1794.5333338630 0.033127228 0.003784176 1564404230 57210533 2 1 0 -1794.5338675460 -0.0005336831 0.003993674 0.001568575 1564419718 57208527 3 2 0 -1794.5337988701 0.0000686759 0.002711250 0.003684464 1564420357 57208389 4 3 0 -1794.5338928919 -0.0000940218 0.000555247 0.000474421 1564419731 57208469 5 4 0 -1794.5338950511 -0.0000021593 0.000220340 0.000179691 1564420093 57208447 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333573974 0.0005376537 0.018274878 0.003799897 1564420349 57208431 7 6 0 -1794.5334565845 -0.0000991871 0.001174340 0.000353475 1564408977 57209425 8 7 0 -1794.5334513256 0.0000052589 0.000730329 0.000737517 1564409522 57209418 9 8 0 -1794.5334597180 -0.0000083924 0.000229362 0.000346682 1564409655 57209398 10 9 0 -1794.5334605901 -0.0000008721 0.000067606 0.000121958 1564409375 57209404 11 10 0 -1794.5334607086 -0.0000001185 0.000028801 0.000025342 1564409478 57209400 12 11 0 -1794.5334607206 -0.0000000119 0.000011820 0.000010824 1564409463 57209404 13 12 0 -1794.5334607215 -0.0000000009 0.000003829 0.000004435 1564409447 57209400 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 935.0 SECONDS ( 71.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 57.8, LAST ITERATION= 83.4 TIME TO SOLVE SCF EQUATIONS= 14.3 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334607215 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7722148401 TOTAL ELECTRON NUMBER = 167.9988653633 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 954.41 TOTAL CPU TIME= 39260.9 ( 654.3 MIN) TOTAL WALL CLOCK TIME= 39260.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.23 TOTAL CPU TIME= 39262.1 ( 654.4 MIN) TOTAL WALL CLOCK TIME= 39262.1 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.51 TOTAL CPU TIME= 39407.6 ( 656.8 MIN) TOTAL WALL CLOCK TIME= 39407.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 85.80 TOTAL CPU TIME= 39493.4 ( 658.2 MIN) TOTAL WALL CLOCK TIME= 39493.4 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 32 ENERGY= -1794.5334607 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000699 -0.0000416 -0.0005488 2 N 7.0 -0.0003551 0.0001628 0.0005305 3 N 7.0 0.0002153 -0.0001859 -0.0009591 4 C 6.0 0.0001258 -0.0005324 -0.0015026 5 C 6.0 -0.0000704 0.0003843 0.0014823 6 C 6.0 -0.0002195 -0.0002776 0.0005988 7 C 6.0 0.0004766 0.0005535 -0.0013328 8 C 6.0 0.0002447 0.0000062 0.0002985 9 C 6.0 -0.0004122 0.0002036 0.0013242 10 C 6.0 -0.0000520 -0.0005552 -0.0011799 11 C 6.0 -0.0000955 -0.0002573 0.0013166 12 C 6.0 -0.0000262 0.0001372 0.0000954 13 C 6.0 0.0002740 -0.0001842 -0.0001435 14 C 6.0 -0.0001280 -0.0001074 -0.0010548 15 C 6.0 -0.0000128 0.0001280 -0.0001883 16 C 6.0 -0.0002428 0.0000369 -0.0003595 17 C 6.0 0.0002110 0.0003518 0.0000316 18 C 6.0 0.0002027 0.0004220 0.0008281 19 C 6.0 -0.0005892 -0.0004608 0.0006300 20 H 1.0 0.0001539 0.0000054 0.0000603 21 H 1.0 0.0000606 0.0001968 -0.0001380 22 CL 17.0 -0.0000755 -0.0000348 0.0000163 23 CL 17.0 0.0000172 0.0000851 0.0001232 24 H 1.0 0.0002529 -0.0002354 0.0003019 25 H 1.0 -0.0002226 0.0004396 0.0000587 26 H 1.0 -0.0004152 0.0000912 0.0002035 27 H 1.0 0.0006426 -0.0004184 -0.0002223 28 H 1.0 0.0003970 0.0002163 -0.0003445 29 H 1.0 -0.0003794 -0.0004950 -0.0003336 30 O 8.0 0.0000919 0.0003656 0.0004078 MAXIMUM GRADIENT = 0.0015026 RMS GRADIENT = 0.0004854 NSERCH: 32 E= -1794.5334607215 GRAD. MAX= 0.0015026 R.M.S.= 0.0004854 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004574748 PREDICTED ENERGY CHANGE WAS -0.0005443824 RATIO= 0.840 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 191.264561 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02857535 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6934526307 1.9979409029 0.0183750437 N 7.0 1.1539305170 1.4592597403 -0.0119950187 N 7.0 -1.1539497827 -1.4600549962 0.0145114647 C 6.0 0.6566228029 0.1748337906 -0.0001986016 C 6.0 -0.6556977621 -0.1764055581 -0.0028429674 C 6.0 2.9931798622 0.0931606985 -0.0130243646 C 6.0 -2.9940464681 -0.0930997534 0.0119084980 C 6.0 2.5378521076 1.4357168895 -0.0068017761 C 6.0 -2.5381796359 -1.4353999930 0.0143657263 C 6.0 1.8050417901 -0.7794543105 -0.0051082985 C 6.0 -1.8044723745 0.7769990433 0.0045981291 C 6.0 4.3668583102 -0.1542755510 -0.0046439216 C 6.0 -4.3672657689 0.1552476169 0.0071369146 C 6.0 3.4229202262 2.5106894609 0.0001617048 C 6.0 -3.4236752096 -2.5097614763 0.0087707743 C 6.0 5.2657724050 0.9069394103 0.0080501229 C 6.0 -5.2656693913 -0.9067933902 -0.0091325476 C 6.0 4.7848444366 2.2212237086 0.0022746603 C 6.0 -4.7853611382 -2.2211410054 -0.0080409640 H 1.0 0.5478190216 2.2691126762 0.0014267646 H 1.0 -0.5466759582 -2.2692823192 0.0001625909 CL 17.0 4.9745556092 -1.7920723833 0.0015072723 CL 17.0 -4.9743414332 1.7935159026 -0.0039314351 H 1.0 3.0667591773 3.5335982762 -0.0043423763 H 1.0 -3.0666723592 -3.5320634999 0.0182129689 H 1.0 6.3289397396 0.7081484918 0.0138086717 H 1.0 -6.3285568253 -0.7086527659 -0.0211403033 H 1.0 5.5016480046 3.0357068782 -0.0008161597 H 1.0 -5.5023867952 -3.0359400305 -0.0050534626 O 8.0 1.6948295238 -1.9976964546 -0.0280391095 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8980494 * 3.4998306 2.9743771 * 2.4093916 * 2 N 2.8980494 * 0.0000000 3.7214799 1.3773903 * 2.4393112 * 3 N 3.4998306 3.7214799 0.0000000 2.4395186 * 1.3770665 * 4 C 2.9743771 * 1.3773903 * 2.4395186 * 0.0000000 1.3585144 * 5 C 2.4093916 * 2.4393112 * 1.3770665 * 1.3585144 * 0.0000000 6 C 5.0590214 2.2910840 * 4.4285349 2.3380192 * 3.6588355 7 C 2.4625266 * 4.4290072 2.2922760 * 3.6605083 2.3398787 * 8 C 4.2685676 1.3841316 * 4.6920518 2.2647060 * 3.5773894 9 C 3.5357332 4.6916337 1.3844494 * 3.5776847 2.2647519 * 10 C 4.4669832 2.3314875 * 3.0363190 1.4931698 * 2.5335572 * 11 C 1.2260564 * 3.0360999 2.3297400 * 2.5336960 * 1.4928894 * 12 C 6.4311690 3.5953380 5.6731604 3.7248061 5.0226051 13 C 3.2472945 5.6731316 3.5964784 5.0239321 3.7263696 14 C 5.1420340 2.5007932 * 6.0592703 3.6205833 4.8842209 15 C 4.8283686 6.0587156 2.5007139 * 4.8842568 3.6202740 16 C 7.0442320 4.1488195 6.8421880 4.6669376 6.0197644 17 C 4.6042340 6.8417453 4.1488427 6.0202610 4.6674773 18 C 6.4821638 3.7100308 6.9872197 4.6075950 5.9454312 19 C 5.2307980 6.9871704 3.7103785 5.9460866 4.6081547 20 H 2.2576802 * 1.0116388 * 4.0991316 2.0971039 * 2.7256248 * 21 H 4.4186675 4.0980771 1.0118479 * 2.7242672 * 2.0957166 * 22 CL 7.6698643 5.0168236 6.1375063 4.7448147 5.8574868 23 CL 3.2873270 6.1373862 5.0181128 5.8590020 4.7467120 24 H 5.0018373 2.8216755 * 6.5384488 4.1340142 5.2555510 25 H 5.6979541 6.5366435 2.8198831 * 5.2539845 4.1320312 26 H 8.1254147 5.2292977 7.7906831 5.6973503 7.0404456 27 H 5.3676253 7.7902211 5.2289994 7.0408608 5.6978024 28 H 7.2695804 4.6247117 8.0317552 5.6266210 6.9448238 29 H 6.3125657 8.0320252 4.6252244 6.9456815 5.6273739 30 O 5.2390579 3.4990535 2.8993814 * 2.4080149 * 2.9736701 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0590214 2.4625266 * 4.2685676 3.5357332 4.4669832 2 N 2.2910840 * 4.4290072 1.3841316 * 4.6916337 2.3314875 * 3 N 4.4285349 2.2922760 * 4.6920518 1.3844494 * 3.0363190 4 C 2.3380192 * 3.6605083 2.2647060 * 3.5776847 1.4931698 * 5 C 3.6588355 2.3398787 * 3.5773894 2.2647519 * 2.5335572 * 6 C 0.0000000 5.9901748 1.4176809 * 5.7387443 1.4741749 * 7 C 5.9901748 0.0000000 5.7392972 1.4176003 * 4.8479501 8 C 1.4176809 * 5.7392972 0.0000000 5.8317972 2.3332375 * 9 C 5.7387443 1.4176003 * 5.8317972 0.0000000 4.3925182 10 C 1.4741749 * 4.8479501 2.3332375 * 4.3925182 0.0000000 11 C 4.8461750 1.4738426 * 4.3920179 2.3309078 * 3.9308057 12 C 1.3958107 * 7.3611776 2.4234984 * 7.0229047 2.6369969 * 13 C 7.3607351 1.3955036 * 7.0228519 2.4239984 * 6.2426916 14 C 2.4554625 * 6.9251222 1.3924655 * 7.1488835 3.6664157 15 C 6.9247172 2.4545559 * 7.1489055 1.3922594 * 5.5075981 16 C 2.4139919 * 8.3201383 2.7787363 * 8.1478992 3.8497732 17 C 8.3191655 2.4130501 * 8.1475338 2.7783408 * 7.0718589 18 C 2.7818965 * 8.1158690 2.3803525 * 8.1852138 4.2288706 19 C 8.1155232 2.7816840 * 8.1854788 2.3806965 * 6.7462493 20 H 3.2733416 4.2573429 2.1575097 * 4.8215111 3.2976374 21 H 4.2558066 3.2749856 4.8209316 2.1590851 * 2.7839166 * 22 CL 2.7349890 * 8.1477135 4.0442820 7.5212081 3.3273498 23 CL 8.1469434 2.7351668 * 7.5207101 4.0448878 7.2512216 24 H 3.4412352 7.0630424 2.1635284 * 7.4904361 4.4938129 25 H 7.0615179 3.4397363 7.4893366 2.1622482 * 5.5956233 26 H 3.3920825 9.3573540 3.8603272 9.1225329 4.7622445 27 H 9.3561608 3.3910112 9.1220466 3.8595831 8.1339226 28 H 3.8666703 9.0535307 3.3680989 9.1994487 5.3122849 29 H 9.0535069 3.8668292 9.2000631 3.3687727 7.6478912 30 O 2.4612238 * 5.0610910 3.5354583 4.2704030 1.2234323 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2260564 * 6.4311690 3.2472945 5.1420340 4.8283686 2 N 3.0360999 3.5953380 5.6731316 2.5007932 * 6.0587156 3 N 2.3297400 * 5.6731604 3.5964784 6.0592703 2.5007139 * 4 C 2.5336960 * 3.7248061 5.0239321 3.6205833 4.8842568 5 C 1.4928894 * 5.0226051 3.7263696 4.8842209 3.6202740 6 C 4.8461750 1.3958107 * 7.3607351 2.4554625 * 6.9247172 7 C 1.4738426 * 7.3611776 1.3955036 * 6.9251222 2.4545559 * 8 C 4.3920179 2.4234984 * 7.0228519 1.3924655 * 7.1489055 9 C 2.3309078 * 7.0229047 2.4239984 * 7.1488835 1.3922594 * 10 C 3.9308057 2.6369969 * 6.2426916 3.6664157 5.5075981 11 C 0.0000000 6.2412082 2.6371369 * 5.5073892 3.6639637 12 C 6.2412082 0.0000000 8.7396148 2.8272037 * 8.1388517 13 C 2.6371369 * 8.7396148 0.0000000 8.1384982 2.8271256 * 14 C 5.5073892 2.8272037 * 8.1384982 0.0000000 8.4900454 15 C 3.6639637 8.1388517 2.8271256 * 8.4900454 0.0000000 16 C 7.0714396 1.3908217 * 9.6623220 2.4429860 * 9.3370416 17 C 3.8490558 9.6618783 1.3911595 * 9.3365339 2.4418783 * 18 C 6.7457310 2.4120027 * 9.3823985 1.3923478 * 9.4742840 19 C 4.2278483 9.3827003 2.4129353 * 9.4745010 1.3920391 * 20 H 2.7856216 * 4.5230419 5.3503754 2.8852327 * 6.2137314 21 H 3.2957399 5.3494014 4.5249641 6.2133585 2.8870450 * 22 CL 7.2495074 1.7469151 * 9.5426261 4.5739844 8.4288440 23 CL 3.3288811 9.5421122 1.7471652 * 8.4278323 4.5741582 24 H 5.5971257 3.9103288 8.1656667 1.0831498 * 8.8683768 25 H 4.4901397 8.1650078 3.9099782 8.8673559 1.0828858 * 26 H 8.1337087 2.1433337 * 10.7104881 3.4196914 10.2697842 27 H 4.7618446 10.7097858 2.1433119 * 10.2691734 3.4180732 28 H 7.6472992 3.3858160 10.2806891 2.1440041 * 10.5077926 29 H 5.3116070 10.2813418 3.3870824 10.5083886 2.1443173 * 30 O 4.4659953 3.2463034 6.4331489 4.8283161 5.1441866 16 C 17 C 18 C 19 C 20 H 1 O 7.0442320 4.6042340 6.4821638 5.2307980 2.2576802 * 2 N 4.1488195 6.8417453 3.7100308 6.9871704 1.0116388 * 3 N 6.8421880 4.1488427 6.9872197 3.7103785 4.0991316 4 C 4.6669376 6.0202610 4.6075950 5.9460866 2.0971039 * 5 C 6.0197644 4.6674773 5.9454312 4.6081547 2.7256248 * 6 C 2.4139919 * 8.3191655 2.7818965 * 8.1155232 3.2733416 7 C 8.3201383 2.4130501 * 8.1158690 2.7816840 * 4.2573429 8 C 2.7787363 * 8.1475338 2.3803525 * 8.1854788 2.1575097 * 9 C 8.1478992 2.7783408 * 8.1852138 2.3806965 * 4.8215111 10 C 3.8497732 7.0718589 4.2288706 6.7462493 3.2976374 11 C 7.0714396 3.8490558 6.7457310 4.2278483 2.7856216 * 12 C 1.3908217 * 9.6618783 2.4120027 * 9.3827003 4.5230419 13 C 9.6623220 1.3911595 * 9.3823985 2.4129353 * 5.3503754 14 C 2.4429860 * 9.3365339 1.3923478 * 9.4745010 2.8852327 * 15 C 9.3370416 2.4418783 * 9.4742840 1.3920391 * 6.2137314 16 C 0.0000000 10.6864956 1.3995243 * 10.5266534 4.9106664 17 C 10.6864956 0.0000000 10.5260367 1.3993594 * 6.6244349 18 C 1.3995243 * 10.5260367 0.0000000 10.5509974 4.2372961 19 C 10.5266534 1.3993594 * 10.5509974 0.0000000 6.9717486 20 H 4.9106664 6.6244349 4.2372961 6.9717486 0.0000000 21 H 6.6236699 4.9117575 6.9706354 4.2389665 4.6685062 22 CL 2.7146850 * 10.2784260 4.0177775 9.7693483 6.0074305 23 CL 10.2784285 2.7159840 * 9.7685557 4.0191044 5.5426056 24 H 3.4256605 9.4417407 2.1619870 * 9.7351339 2.8185132 * 25 H 9.4411062 3.4246721 9.7338011 2.1617350 * 6.8350914 26 H 1.0816080 * 11.7065590 2.1618881 * 11.4938635 5.9881649 27 H 11.7063855 1.0812648 * 11.4931463 2.1608436 * 7.4934732 28 H 2.1418139 * 11.4664075 1.0849884 * 11.5523616 5.0127930 29 H 11.4673328 2.1422692 * 11.5527032 1.0853719 * 8.0466525 30 O 4.6032429 7.0454930 5.2295696 6.4840727 4.4183890 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4186675 7.6698643 3.2873270 5.0018373 5.6979541 2 N 4.0980771 5.0168236 6.1373862 2.8216755 * 6.5366435 3 N 1.0118479 * 6.1375063 5.0181128 6.5384488 2.8198831 * 4 C 2.7242672 * 4.7448147 5.8590020 4.1340142 5.2539845 5 C 2.0957166 * 5.8574868 4.7467120 5.2555510 4.1320312 6 C 4.2558066 2.7349890 * 8.1469434 3.4412352 7.0615179 7 C 3.2749856 8.1477135 2.7351668 * 7.0630424 3.4397363 8 C 4.8209316 4.0442820 7.5207101 2.1635284 * 7.4893366 9 C 2.1590851 * 7.5212081 4.0448878 7.4904361 2.1622482 * 10 C 2.7839166 * 3.3273498 7.2512216 4.4938129 5.5956233 11 C 3.2957399 7.2495074 3.3288811 5.5971257 4.4901397 12 C 5.3494014 1.7469151 * 9.5421122 3.9103288 8.1650078 13 C 4.5249641 9.5426261 1.7471652 * 8.1656667 3.9099782 14 C 6.2133585 4.5739844 8.4278323 1.0831498 * 8.8673559 15 C 2.8870450 * 8.4288440 4.5741582 8.8683768 1.0828858 * 16 C 6.6236699 2.7146850 * 10.2784285 3.4256605 9.4411062 17 C 4.9117575 10.2784260 2.7159840 * 9.4417407 3.4246721 18 C 6.9706354 4.0177775 9.7685557 2.1619870 * 9.7338011 19 C 4.2389665 9.7693483 4.0191044 9.7351339 2.1617350 * 20 H 4.6685062 6.0074305 5.5426056 2.8185132 * 6.8350914 21 H 0.0000000 5.5418164 6.0092069 6.8359606 2.8187451 * 22 CL 5.5418164 0.0000000 10.5753026 5.6570743 8.2273444 23 CL 6.0092069 10.5753026 0.0000000 8.2272222 5.6569857 24 H 6.8359606 5.6570743 8.2272222 0.0000000 9.3564452 25 H 2.8187451 * 8.2273444 5.6569857 9.3564452 0.0000000 26 H 7.4926211 2.8435211 * 11.3552852 4.3157060 10.3081009 27 H 5.9888367 11.3549400 2.8451790 * 10.3086827 4.3142887 28 H 8.0451932 4.8564683 10.5493793 2.4852750 * 10.7959290 29 H 5.0146646 10.5505247 4.8582381 10.7976431 2.4858368 * 30 O 2.2580746 * 3.2862984 7.6714871 5.6989450 5.0028314 26 H 27 H 28 H 29 H 30 O 1 O 8.1254147 5.3676253 7.2695804 6.3125657 5.2390579 2 N 5.2292977 7.7902211 4.6247117 8.0320252 3.4990535 3 N 7.7906831 5.2289994 8.0317552 4.6252244 2.8993814 * 4 C 5.6973503 7.0408608 5.6266210 6.9456815 2.4080149 * 5 C 7.0404456 5.6978024 6.9448238 5.6273739 2.9736701 * 6 C 3.3920825 9.3561608 3.8666703 9.0535069 2.4612238 * 7 C 9.3573540 3.3910112 9.0535307 3.8668292 5.0610910 8 C 3.8603272 9.1220466 3.3680989 9.2000631 3.5354583 9 C 9.1225329 3.8595831 9.1994487 3.3687727 4.2704030 10 C 4.7622445 8.1339226 5.3122849 7.6478912 1.2234323 * 11 C 8.1337087 4.7618446 7.6472992 5.3116070 4.4659953 12 C 2.1433337 * 10.7097858 3.3858160 10.2813418 3.2463034 13 C 10.7104881 2.1433119 * 10.2806891 3.3870824 6.4331489 14 C 3.4196914 10.2691734 2.1440041 * 10.5083886 4.8283161 15 C 10.2697842 3.4180732 10.5077926 2.1443173 * 5.1441866 16 C 1.0816080 * 11.7063855 2.1418139 * 11.4673328 4.6032429 17 C 11.7065590 1.0812648 * 11.4664075 2.1422692 * 7.0454930 18 C 2.1618881 * 11.4931463 1.0849884 * 11.5527032 5.2295696 19 C 11.4938635 2.1608436 * 11.5523616 1.0853719 * 6.4840727 20 H 5.9881649 7.4934732 5.0127930 8.0466525 4.4183890 21 H 7.4926211 5.9888367 8.0451932 5.0146646 2.2580746 * 22 CL 2.8435211 * 11.3549400 4.8564683 10.5505247 3.2862984 23 CL 11.3552852 2.8451790 * 10.5493793 4.8582381 7.6714871 24 H 4.3157060 10.3086827 2.4852750 * 10.7976431 5.6989450 25 H 10.3081009 4.3142887 10.7959290 2.4858368 * 5.0028314 26 H 0.0000000 12.7365916 2.4702537 * 12.4096270 5.3664071 27 H 12.7365916 0.0000000 12.4086417 2.4696319 * 8.1262790 28 H 2.4702537 * 12.4086417 0.0000000 12.5679631 6.3109236 29 H 12.4096270 2.4696319 * 12.5679631 0.0000000 7.2717536 30 O 5.3664071 8.1262790 6.3109236 7.2717536 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 39493.5 ( 658.2 MIN) TOTAL WALL CLOCK TIME= 39493.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.15 TOTAL CPU TIME= 39494.7 ( 658.2 MIN) TOTAL WALL CLOCK TIME= 39494.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5325859965 -1794.5325859965 0.040955342 0.005751845 1563567216 57213961 2 1 0 -1794.5337832480 -0.0011972515 0.002159369 0.000853709 1563577144 57212693 3 2 0 -1794.5337847230 -0.0000014750 0.001659245 0.000853983 1563575858 57212759 4 3 0 -1794.5338010062 -0.0000162832 0.000597864 0.000474808 1563577448 57212649 5 4 0 -1794.5338036017 -0.0000025955 0.000179965 0.000210297 1563576908 57212708 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333041290 0.0004994727 0.018250669 0.003593362 1563576800 57212686 7 6 0 -1794.5334039075 -0.0000997785 0.001059656 0.000319071 1563568051 57213686 8 7 0 -1794.5334017645 0.0000021430 0.000600856 0.000464918 1563568915 57213603 9 8 0 -1794.5334065788 -0.0000048143 0.000187064 0.000281786 1563568609 57213617 10 9 0 -1794.5334070158 -0.0000004369 0.000072326 0.000149038 1563568628 57213613 11 10 0 -1794.5334071729 -0.0000001571 0.000020283 0.000016178 1563568562 57213630 12 11 0 -1794.5334071811 -0.0000000082 0.000007666 0.000005309 1563568586 57213628 13 12 0 -1794.5334071815 -0.0000000004 0.000004504 0.000002672 1563568575 57213629 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 943.1 SECONDS ( 72.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.7, LAST ITERATION= 85.7 TIME TO SOLVE SCF EQUATIONS= 14.1 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334071815 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7694262464 TOTAL ELECTRON NUMBER = 167.9988716631 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 961.05 TOTAL CPU TIME= 40455.7 ( 674.3 MIN) TOTAL WALL CLOCK TIME= 40455.7 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 40456.8 ( 674.3 MIN) TOTAL WALL CLOCK TIME= 40456.8 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 157.30 TOTAL CPU TIME= 40614.1 ( 676.9 MIN) TOTAL WALL CLOCK TIME= 40614.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 90.97 TOTAL CPU TIME= 40705.1 ( 678.4 MIN) TOTAL WALL CLOCK TIME= 40705.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 33 ENERGY= -1794.5334072 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000192 0.0037031 0.0008971 2 N 7.0 0.0010435 -0.0005804 -0.0006927 3 N 7.0 -0.0011460 0.0008348 0.0005024 4 C 6.0 -0.0003363 0.0009243 0.0003873 5 C 6.0 0.0009580 -0.0013110 -0.0011344 6 C 6.0 -0.0005158 -0.0002195 -0.0017001 7 C 6.0 -0.0006603 0.0002387 0.0001687 8 C 6.0 -0.0001133 0.0002448 0.0004302 9 C 6.0 0.0002564 0.0000763 0.0005534 10 C 6.0 -0.0004180 -0.0003973 0.0030790 11 C 6.0 0.0000781 -0.0037592 -0.0014810 12 C 6.0 0.0003161 0.0001851 -0.0006973 13 C 6.0 -0.0000515 0.0000779 0.0014789 14 C 6.0 0.0001673 -0.0003516 0.0008042 15 C 6.0 -0.0004635 0.0006802 -0.0000591 16 C 6.0 -0.0002650 0.0002785 0.0009918 17 C 6.0 0.0003244 -0.0006291 -0.0002807 18 C 6.0 -0.0002304 0.0002721 -0.0003361 19 C 6.0 0.0003213 -0.0002541 -0.0014752 20 H 1.0 -0.0003484 0.0002868 -0.0000981 21 H 1.0 0.0007338 -0.0002199 0.0000584 22 CL 17.0 -0.0000818 0.0000262 0.0001329 23 CL 17.0 0.0000489 0.0002222 -0.0003010 24 H 1.0 0.0001106 -0.0000729 -0.0001732 25 H 1.0 -0.0000865 0.0003115 0.0002509 26 H 1.0 -0.0002047 -0.0000069 0.0000077 27 H 1.0 0.0004494 -0.0001128 -0.0001265 28 H 1.0 0.0005816 0.0001510 -0.0003355 29 H 1.0 -0.0007585 -0.0003687 0.0006138 30 O 8.0 0.0002715 -0.0002302 -0.0014657 MAXIMUM GRADIENT = 0.0037592 RMS GRADIENT = 0.0008700 NSERCH: 33 E= -1794.5334071815 GRAD. MAX= 0.0037592 R.M.S.= 0.0008700 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000535400 PREDICTED ENERGY CHANGE WAS -0.0001922529 RATIO= -0.278 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 111.220456 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03958536 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6928547552 1.9950835786 0.0149270969 N 7.0 1.1529255513 1.4597251087 -0.0115340958 N 7.0 -1.1525532758 -1.4599063398 0.0140488255 C 6.0 0.6560938964 0.1755036650 -0.0021891253 C 6.0 -0.6566655965 -0.1750092859 0.0016868577 C 6.0 2.9941557557 0.0952536394 -0.0090985104 C 6.0 -2.9938122386 -0.0958323143 0.0162244340 C 6.0 2.5368737851 1.4368846131 -0.0039206510 C 6.0 -2.5362369792 -1.4375692622 0.0063801567 C 6.0 1.8057900463 -0.7773671580 -0.0161421467 C 6.0 -1.8060070470 0.7784951480 0.0095631997 C 6.0 4.3671615619 -0.1552134278 -0.0017856678 C 6.0 -4.3668606248 0.1549762059 0.0003544314 C 6.0 3.4223505620 2.5116873624 -0.0009190359 C 6.0 -3.4219599179 -2.5120085346 0.0100013156 C 6.0 5.2672685208 0.9053118038 0.0084969686 C 6.0 -5.2673488715 -0.9053731229 -0.0102883337 C 6.0 4.7836873179 2.2184729777 -0.0028566556 C 6.0 -4.7830145447 -2.2180973033 0.0010434795 H 1.0 0.5479192460 2.2694087044 0.0019607411 H 1.0 -0.5486314014 -2.2704192015 0.0002099230 CL 17.0 4.9739639577 -1.7930025159 0.0011057983 CL 17.0 -4.9733736204 1.7926841768 -0.0026043266 H 1.0 3.0658339475 3.5350018197 -0.0035774636 H 1.0 -3.0664752928 -3.5358226690 0.0179197547 H 1.0 6.3311901623 0.7067364153 0.0135605794 H 1.0 -6.3318091381 -0.7058852447 -0.0202697177 H 1.0 5.4974032077 3.0342685913 0.0007460215 H 1.0 -5.4975097379 -3.0329947846 -0.0090340894 O 8.0 1.6936655237 -1.9949926458 -0.0238497641 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8958202 * 3.4969818 2.9713168 * 2.4048215 * 2 N 2.8958202 * 0.0000000 3.7202332 1.3770090 * 2.4386782 * 3 N 3.4969818 3.7202332 0.0000000 2.4384491 * 1.3773227 * 4 C 2.9713168 * 1.3770090 * 2.4384491 * 0.0000000 1.3587538 * 5 C 2.4048215 * 2.4386782 * 1.3773227 * 1.3587538 * 0.0000000 6 C 5.0574696 2.2917061 * 4.4287983 2.3394489 * 3.6608271 7 C 2.4626046 * 4.4289913 2.2914924 * 3.6600242 2.3385326 * 8 C 4.2664441 1.3841576 * 4.6907987 2.2646010 * 3.5772793 9 C 3.5347521 4.6909014 1.3838852 * 3.5767379 2.2642589 * 10 C 4.4640748 2.3304152 * 3.0362092 1.4933046 * 2.5351214 * 11 C 1.2218509 * 3.0364126 2.3318369 * 2.5348921 * 1.4933916 * 12 C 6.4302297 3.5971426 5.6718362 3.7257747 5.0238674 13 C 3.2459998 5.6719089 3.5971940 5.0229971 3.7248408 14 C 5.1412504 2.5014050 * 6.0583435 3.6207640 4.8843340 15 C 4.8273915 6.0584411 2.5014280 * 4.8839936 3.6205645 16 C 7.0449244 4.1515772 6.8416664 4.6685828 6.0216389 17 C 4.6032915 6.8420476 4.1520648 6.0212569 4.6681876 18 C 6.4804179 3.7092054 6.9835315 4.6055132 5.9435863 19 C 5.2249568 6.9829736 3.7088100 5.9424941 4.6044505 20 H 2.2575408 * 1.0108424 * 4.0987246 2.0967015 * 2.7251062 * 21 H 4.4163308 4.0999281 1.0108631 * 2.7265193 * 2.0981936 * 22 CL 7.6678719 5.0180406 6.1355794 4.7454219 5.8584889 23 CL 3.2868034 6.1353470 5.0177974 5.8571476 4.7440283 24 H 5.0016806 2.8224201 * 6.5379055 4.1343774 5.2555887 25 H 5.6989268 6.5390908 2.8235689 * 5.2566024 4.1355185 26 H 8.1268159 5.2327857 7.7910690 5.6999275 7.0432766 27 H 5.3680880 7.7917391 5.2339676 7.0432920 5.6999619 28 H 7.2649787 4.6210198 8.0261888 5.6223502 6.9406072 29 H 6.3053585 8.0257603 4.6210158 6.9398377 5.6215628 30 O 5.2336155 3.4968023 2.8963279 * 2.4058425 * 2.9727173 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0574696 2.4626046 * 4.2664441 3.5347521 4.4640748 2 N 2.2917061 * 4.4289913 1.3841576 * 4.6909014 2.3304152 * 3 N 4.4287983 2.2914924 * 4.6907987 1.3838852 * 3.0362092 4 C 2.3394489 * 3.6600242 2.2646010 * 3.5767379 1.4933046 * 5 C 3.6608271 2.3385326 * 3.5772793 2.2642589 * 2.5351214 * 6 C 0.0000000 5.9910697 1.4174298 * 5.7389049 1.4743574 * 7 C 5.9910697 0.0000000 5.7391737 1.4176495 * 4.8478572 8 C 1.4174298 * 5.7391737 0.0000000 5.8308699 2.3318541 * 9 C 5.7389049 1.4176495 * 5.8308699 0.0000000 4.3919896 10 C 1.4743574 * 4.8478572 2.3318541 * 4.3919896 0.0000000 11 C 4.8485802 1.4749149 * 4.3925246 2.3332782 * 3.9327403 12 C 1.3956834 * 7.3612353 2.4258471 * 7.0214966 2.6358880 * 13 C 7.3612647 1.3958577 * 7.0217417 2.4264007 * 6.2426879 14 C 2.4540924 * 6.9257922 1.3925800 * 7.1485276 3.6648846 15 C 6.9256567 2.4538249 * 7.1485418 1.3924575 * 5.5080880 16 C 2.4132023 * 8.3215266 2.7816864 * 8.1476251 3.8488763 17 C 8.3218816 2.4135095 * 8.1481349 2.7825317 * 7.0742995 18 C 2.7767828 * 8.1145470 2.3788763 * 8.1821771 4.2241102 19 C 8.1139431 2.7758754 * 8.1816675 2.3784999 * 6.7445048 20 H 3.2727887 4.2589236 2.1561705 * 4.8222116 3.2962721 21 H 4.2600276 3.2723071 4.8233247 2.1550529 * 2.7879692 * 22 CL 2.7359196 * 8.1465375 4.0461840 7.5186088 3.3270315 23 CL 8.1463389 2.7359664 * 7.5186708 4.0465112 7.2499936 24 H 3.4404994 7.0641815 2.1637687 * 7.4906449 4.4927046 25 H 7.0651747 3.4407581 7.4917165 2.1642443 * 5.5990362 26 H 3.3926720 9.3594761 3.8639693 9.1230128 4.7626350 27 H 9.3603189 3.3934819 9.1238844 3.8655452 8.1379142 28 H 3.8605898 9.0497796 3.3639845 9.1943863 5.3063038 29 H 9.0495481 3.8595418 9.1940832 3.3637415 7.6436964 30 O 2.4618331 * 5.0577528 3.5340032 4.2665806 1.2228014 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2218509 * 6.4302297 3.2459998 5.1412504 4.8273915 2 N 3.0364126 3.5971426 5.6719089 2.5014050 * 6.0584411 3 N 2.3318369 * 5.6718362 3.5971940 6.0583435 2.5014280 * 4 C 2.5348921 * 3.7257747 5.0229971 3.6207640 4.8839936 5 C 1.4933916 * 5.0238674 3.7248408 4.8843340 3.6205645 6 C 4.8485802 1.3956834 * 7.3612647 2.4540924 * 6.9256567 7 C 1.4749149 * 7.3612353 1.3958577 * 6.9257922 2.4538249 * 8 C 4.3925246 2.4258471 * 7.0217417 1.3925800 * 7.1485418 9 C 2.3332782 * 7.0214966 2.4264007 * 7.1485276 1.3924575 * 10 C 3.9327403 2.6358880 * 6.2426879 3.6648846 5.5080880 11 C 0.0000000 6.2433926 2.6356843 * 5.5081565 3.6658858 12 C 6.2433926 0.0000000 8.7395289 2.8293159 * 8.1378766 13 C 2.6356843 * 8.7395289 0.0000000 8.1379297 2.8294413 * 14 C 5.5081565 2.8293159 * 8.1379297 0.0000000 8.4901252 15 C 3.6658858 8.1378766 2.8294413 * 8.4901252 0.0000000 16 C 7.0744124 1.3910471 * 9.6633076 2.4462734 * 9.3370644 17 C 3.8492459 9.6636744 1.3911625 * 9.3374122 2.4468652 * 18 C 6.7452029 2.4099548 * 9.3803282 1.3925574 * 9.4715504 19 C 4.2240043 9.3798305 2.4092867 * 9.4709494 1.3924560 * 20 H 2.7863686 * 4.5238721 5.3503167 2.8846252 * 6.2146566 21 H 3.2980236 5.3515530 4.5234298 6.2158863 2.8834837 * 22 CL 7.2512536 1.7465883 * 9.5417831 4.5757910 8.4266593 23 CL 3.3257989 9.5414833 1.7464118 * 8.4264555 4.5757429 24 H 5.5976188 3.9129459 8.1651416 1.0836437 * 8.8689339 25 H 4.4946844 8.1662638 3.9132221 8.8700391 1.0838023 * 26 H 8.1375146 2.1449013 * 10.7122782 3.4233617 10.2705535 27 H 4.7631040 10.7131487 2.1453509 * 10.2711625 3.4249409 28 H 7.6438467 3.3838215 10.2758954 2.1398452 * 10.5031573 29 H 5.3061279 10.2758658 3.3825456 10.5027365 2.1400224 * 30 O 4.4655413 3.2454361 6.4306243 4.8269082 5.1417969 16 C 17 C 18 C 19 C 20 H 1 O 7.0449244 4.6032915 6.4804179 5.2249568 2.2575408 * 2 N 4.1515772 6.8420476 3.7092054 6.9829736 1.0108424 * 3 N 6.8416664 4.1520648 6.9835315 3.7088100 4.0987246 4 C 4.6685828 6.0212569 4.6055132 5.9424941 2.0967015 * 5 C 6.0216389 4.6681876 5.9435863 4.6044505 2.7251062 * 6 C 2.4132023 * 8.3218816 2.7767828 * 8.1139431 3.2727887 7 C 8.3215266 2.4135095 * 8.1145470 2.7758754 * 4.2589236 8 C 2.7816864 * 8.1481349 2.3788763 * 8.1816675 2.1561705 * 9 C 8.1476251 2.7825317 * 8.1821771 2.3784999 * 4.8222116 10 C 3.8488763 7.0742995 4.2241102 6.7445048 3.2962721 11 C 7.0744124 3.8492459 6.7452029 4.2240043 2.7863686 * 12 C 1.3910471 * 9.6636744 2.4099548 * 9.3798305 4.5238721 13 C 9.6633076 1.3911625 * 9.3803282 2.4092867 * 5.3503167 14 C 2.4462734 * 9.3374122 1.3925574 * 9.4709494 2.8846252 * 15 C 9.3370644 2.4468652 * 9.4715504 1.3924560 * 6.2146566 16 C 0.0000000 10.6891111 1.3994184 * 10.5244444 4.9125412 17 C 10.6891111 0.0000000 10.5252933 1.3992687 * 6.6254610 18 C 1.3994184 * 10.5252933 0.0000000 10.5453760 4.2360771 19 C 10.5244444 1.3992687 * 10.5453760 0.0000000 6.9682542 20 H 4.9125412 6.6254610 4.2360771 6.9682542 0.0000000 21 H 6.6264642 4.9122048 6.9702070 4.2347065 4.6703815 22 CL 2.7142186 * 10.2797132 4.0159876 9.7662344 6.0077498 23 CL 10.2790225 2.7140364 * 9.7663470 4.0152980 5.5418374 24 H 3.4295378 9.4423996 2.1643172 * 9.7315258 2.8180935 * 25 H 9.4432542 3.4298550 9.7333141 2.1640684 * 6.8384804 26 H 1.0823064 * 11.7100629 2.1634191 * 11.4926218 5.9906846 27 H 11.7104819 1.0830377 * 11.4937564 2.1647181 * 7.4955674 28 H 2.1413732 * 11.4630182 1.0839400 * 11.5444505 5.0082336 29 H 11.4625921 2.1400349 * 11.5447375 1.0838186 * 8.0413192 30 O 4.6025483 7.0457914 5.2251285 6.4805694 4.4157128 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4163308 7.6678719 3.2868034 5.0016806 5.6989268 2 N 4.0999281 5.0180406 6.1353470 2.8224201 * 6.5390908 3 N 1.0108631 * 6.1355794 5.0177974 6.5379055 2.8235689 * 4 C 2.7265193 * 4.7454219 5.8571476 4.1343774 5.2566024 5 C 2.0981936 * 5.8584889 4.7440283 5.2555887 4.1355185 6 C 4.2600276 2.7359196 * 8.1463389 3.4404994 7.0651747 7 C 3.2723071 8.1465375 2.7359664 * 7.0641815 3.4407581 8 C 4.8233247 4.0461840 7.5186708 2.1637687 * 7.4917165 9 C 2.1550529 * 7.5186088 4.0465112 7.4906449 2.1642443 * 10 C 2.7879692 * 3.3270315 7.2499936 4.4927046 5.5990362 11 C 3.2980236 7.2512536 3.3257989 5.5976188 4.4946844 12 C 5.3515530 1.7465883 * 9.5414833 3.9129459 8.1662638 13 C 4.5234298 9.5417831 1.7464118 * 8.1651416 3.9132221 14 C 6.2158863 4.5757910 8.4264555 1.0836437 * 8.8700391 15 C 2.8834837 * 8.4266593 4.5757429 8.8689339 1.0838023 * 16 C 6.6264642 2.7142186 * 10.2790225 3.4295378 9.4432542 17 C 4.9122048 10.2797132 2.7140364 * 9.4423996 3.4298550 18 C 6.9702070 4.0159876 9.7663470 2.1643172 * 9.7333141 19 C 4.2347065 9.7662344 4.0152980 9.7315258 2.1640684 * 20 H 4.6703815 6.0077498 5.5418374 2.8180935 * 6.8384804 21 H 0.0000000 5.5431929 6.0072590 6.8386612 2.8179953 * 22 CL 5.5431929 0.0000000 10.5738682 5.6593827 8.2271725 23 CL 6.0072590 10.5738682 0.0000000 8.2258452 5.6594759 24 H 6.8386612 5.6593827 8.2258452 0.0000000 9.3596067 25 H 2.8179953 * 8.2271725 5.6594759 9.3596067 0.0000000 26 H 7.4963710 2.8444530 * 11.3566151 4.3199456 10.3109380 27 H 5.9911043 11.3579393 2.8440303 * 10.3102423 4.3211583 28 H 8.0432734 4.8555674 10.5441316 2.4825957 * 10.7938135 29 H 5.0072951 10.5446406 4.8540640 10.7921019 2.4826379 * 30 O 2.2592774 * 3.2866062 7.6678783 5.6977273 5.0034830 26 H 27 H 28 H 29 H 30 O 1 O 8.1268159 5.3680880 7.2649787 6.3053585 5.2336155 2 N 5.2327857 7.7917391 4.6210198 8.0257603 3.4968023 3 N 7.7910690 5.2339676 8.0261888 4.6210158 2.8963279 * 4 C 5.6999275 7.0432920 5.6223502 6.9398377 2.4058425 * 5 C 7.0432766 5.6999619 6.9406072 5.6215628 2.9727173 * 6 C 3.3926720 9.3603189 3.8605898 9.0495481 2.4618331 * 7 C 9.3594761 3.3934819 9.0497796 3.8595418 5.0577528 8 C 3.8639693 9.1238844 3.3639845 9.1940832 3.5340032 9 C 9.1230128 3.8655452 9.1943863 3.3637415 4.2665806 10 C 4.7626350 8.1379142 5.3063038 7.6436964 1.2228014 * 11 C 8.1375146 4.7631040 7.6438467 5.3061279 4.4655413 12 C 2.1449013 * 10.7131487 3.3838215 10.2758658 3.2454361 13 C 10.7122782 2.1453509 * 10.2758954 3.3825456 6.4306243 14 C 3.4233617 10.2711625 2.1398452 * 10.5027365 4.8269082 15 C 10.2705535 3.4249409 10.5031573 2.1400224 * 5.1417969 16 C 1.0823064 * 11.7104819 2.1413732 * 11.4625921 4.6025483 17 C 11.7100629 1.0830377 * 11.4630182 2.1400349 * 7.0457914 18 C 2.1634191 * 11.4937564 1.0839400 * 11.5447375 5.2251285 19 C 11.4926218 2.1647181 * 11.5444505 1.0838186 * 6.4805694 20 H 5.9906846 7.4955674 5.0082336 8.0413192 4.4157128 21 H 7.4963710 5.9911043 8.0432734 5.0072951 2.2592774 * 22 CL 2.8444530 * 11.3579393 4.8555674 10.5446406 3.2866062 23 CL 11.3566151 2.8440303 * 10.5441316 4.8540640 7.6678783 24 H 4.3199456 10.3102423 2.4825957 * 10.7921019 5.6977273 25 H 10.3109380 4.3211583 10.7938135 2.4826379 * 5.0034830 26 H 0.0000000 12.7415931 2.4724019 * 12.4058148 5.3672502 27 H 12.7415931 0.0000000 12.4064281 2.4721692 * 8.1283488 28 H 2.4724019 * 12.4064281 0.0000000 12.5578617 6.3057509 29 H 12.4058148 2.4721692 * 12.5578617 0.0000000 7.2657188 30 O 5.3672502 8.1283488 6.3057509 7.2657188 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 40705.2 ( 678.4 MIN) TOTAL WALL CLOCK TIME= 40705.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.05 TOTAL CPU TIME= 40706.2 ( 678.4 MIN) TOTAL WALL CLOCK TIME= 40706.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5334495462 -1794.5334495462 0.018515832 0.003658125 1561592291 57210292 2 1 0 -1794.5339253623 -0.0004758161 0.003395080 0.000693937 1561595538 57210160 3 2 0 -1794.5338974018 0.0000279605 0.002409087 0.001681394 1561597211 57209687 4 3 0 -1794.5339380516 -0.0000406498 0.000510787 0.000302846 1561595471 57210100 5 4 0 -1794.5339392367 -0.0000011851 0.000155761 0.000152906 1561595988 57210054 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333484257 0.0005908110 0.018156867 0.003627622 1561595798 57210039 7 6 0 -1794.5334481394 -0.0000997137 0.001203887 0.000355266 1561588239 57211048 8 7 0 -1794.5334447142 0.0000034252 0.000714542 0.000566905 1561589380 57210885 9 8 0 -1794.5334510653 -0.0000063511 0.000195781 0.000304114 1561588939 57210943 10 9 0 -1794.5334516726 -0.0000006073 0.000073466 0.000135585 1561588719 57210949 11 10 0 -1794.5334518124 -0.0000001398 0.000022145 0.000020382 1561588969 57210941 12 11 0 -1794.5334518228 -0.0000000105 0.000012635 0.000005983 1561588937 57210935 13 12 0 -1794.5334518236 -0.0000000008 0.000004427 0.000003179 1561588930 57210937 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 939.9 SECONDS ( 72.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 59.7, LAST ITERATION= 83.7 TIME TO SOLVE SCF EQUATIONS= 14.4 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334518236 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7724000163 TOTAL ELECTRON NUMBER = 167.9989015211 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 958.13 TOTAL CPU TIME= 41664.3 ( 694.4 MIN) TOTAL WALL CLOCK TIME= 41664.3 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.04 TOTAL CPU TIME= 41665.4 ( 694.4 MIN) TOTAL WALL CLOCK TIME= 41665.4 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.64 TOTAL CPU TIME= 41812.0 ( 696.9 MIN) TOTAL WALL CLOCK TIME= 41812.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 86.97 TOTAL CPU TIME= 41899.0 ( 698.3 MIN) TOTAL WALL CLOCK TIME= 41899.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 34 ENERGY= -1794.5334518 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0002694 -0.0019620 0.0003240 2 N 7.0 0.0002516 -0.0005905 -0.0008510 3 N 7.0 -0.0001239 0.0004565 0.0010696 4 C 6.0 -0.0000427 0.0006883 0.0015219 5 C 6.0 -0.0003883 -0.0004345 -0.0009116 6 C 6.0 0.0002657 0.0006259 0.0000518 7 C 6.0 0.0000213 -0.0010469 0.0023052 8 C 6.0 -0.0004006 -0.0000607 0.0007580 9 C 6.0 0.0005083 -0.0003400 -0.0024016 10 C 6.0 0.0002123 -0.0006756 -0.0013747 11 C 6.0 -0.0001912 0.0026245 -0.0007797 12 C 6.0 0.0000014 -0.0002963 -0.0004363 13 C 6.0 -0.0000657 0.0004629 -0.0004859 14 C 6.0 0.0004190 0.0003868 0.0007094 15 C 6.0 -0.0003972 -0.0002544 0.0002891 16 C 6.0 0.0001449 0.0003781 0.0013064 17 C 6.0 -0.0000142 -0.0007266 -0.0006456 18 C 6.0 -0.0001909 -0.0006607 -0.0016812 19 C 6.0 0.0005960 0.0007500 0.0010177 20 H 1.0 0.0000181 -0.0001936 -0.0000749 21 H 1.0 -0.0001913 0.0000020 0.0001279 22 CL 17.0 0.0000489 0.0001371 0.0000468 23 CL 17.0 -0.0000432 -0.0002305 0.0000292 24 H 1.0 -0.0002900 0.0002006 -0.0000467 25 H 1.0 0.0002762 -0.0003256 0.0002225 26 H 1.0 0.0003078 -0.0001871 -0.0000491 27 H 1.0 -0.0007917 0.0003933 0.0000832 28 H 1.0 -0.0002387 -0.0002088 0.0001816 29 H 1.0 0.0001991 0.0003932 -0.0004414 30 O 8.0 -0.0001705 0.0006945 0.0001353 MAXIMUM GRADIENT = 0.0026245 RMS GRADIENT = 0.0007197 NSERCH: 34 E= -1794.5334518236 GRAD. MAX= 0.0026245 R.M.S.= 0.0007197 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000446421 PREDICTED ENERGY CHANGE WAS -0.0001779980 RATIO= 0.251 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 160.314567 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07183035 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6943563559 1.9936613072 0.0134411445 N 7.0 1.1516356257 1.4603006954 -0.0056192055 N 7.0 -1.1517946201 -1.4603192068 0.0090113194 C 6.0 0.6561093644 0.1742452326 -0.0099472231 C 6.0 -0.6569574729 -0.1736806181 0.0080429885 C 6.0 2.9942041365 0.0943068843 -0.0047883194 C 6.0 -2.9926890669 -0.0941762030 0.0077615571 C 6.0 2.5366315839 1.4360634385 -0.0120730468 C 6.0 -2.5365530981 -1.4363653528 0.0157852986 C 6.0 1.8059170510 -0.7766508610 -0.0164826299 C 6.0 -1.8057161829 0.7795584082 0.0134013463 C 6.0 4.3667846048 -0.1556046097 0.0013764680 C 6.0 -4.3660432694 0.1553124953 0.0004171109 C 6.0 3.4219155626 2.5106929622 -0.0043548435 C 6.0 -3.4216720259 -2.5112116848 0.0103114099 C 6.0 5.2669572186 0.9048915989 -0.0001662253 C 6.0 -5.2665192588 -0.9043811052 -0.0068147457 C 6.0 4.7838975587 2.2188952481 0.0072973013 C 6.0 -4.7838168706 -2.2186754317 -0.0026007464 H 1.0 0.5474314882 2.2699572477 0.0025268028 H 1.0 -0.5487691244 -2.2706136315 -0.0003801986 CL 17.0 4.9744055619 -1.7934845160 0.0006618752 CL 17.0 -4.9737075391 1.7930157278 -0.0022706440 H 1.0 3.0667774177 3.5340295211 -0.0031825056 H 1.0 -3.0668941046 -3.5347718050 0.0171270774 H 1.0 6.3306403887 0.7078928642 0.0153838101 H 1.0 -6.3304749711 -0.7071124343 -0.0213548124 H 1.0 5.4970846050 3.0352294466 -0.0010774798 H 1.0 -5.4969866749 -3.0344759001 -0.0081449038 O 8.0 1.6937284685 -1.9965297186 -0.0231279801 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8956014 * 3.4963373 2.9724587 * 2.4028310 * 2 N 2.8956014 * 0.0000000 3.7196808 1.3782248 * 2.4374352 * 3 N 3.4963373 3.7196808 0.0000000 2.4373504 * 1.3785150 * 4 C 2.9724587 * 1.3782248 * 2.4373504 * 0.0000000 1.3584994 * 5 C 2.4028310 * 2.4374352 * 1.3785150 * 1.3584994 * 0.0000000 6 C 5.0587033 2.2936867 * 4.4279068 2.3394666 * 3.6610057 7 C 2.4586105 * 4.4262856 2.2924312 * 3.6587011 2.3370843 * 8 C 4.2676487 1.3852231 * 4.6897724 2.2646310 * 3.5764076 9 C 3.5319094 4.6897621 1.3849822 * 3.5760065 2.2643569 * 10 C 4.4640160 2.3306983 * 3.0358048 1.4920804 * 2.5357298 * 11 C 1.2191993 * 3.0347490 2.3333848 * 2.5352582 * 1.4927625 * 12 C 6.4309346 3.5983860 5.6707191 3.7253241 5.0237790 13 C 3.2430860 5.6699040 3.5974622 5.0221990 3.7236557 14 C 5.1423610 2.5014989 * 6.0570571 3.6205943 4.8829520 15 C 4.8246772 6.0570874 2.5013437 * 4.8826622 3.6204562 16 C 7.0459557 4.1526354 6.8406638 4.6683892 6.0213081 17 C 4.5999356 6.8399147 4.1521412 6.0200477 4.6671409 18 C 6.4821711 3.7106548 6.9834851 4.6064657 5.9436793 19 C 5.2238687 6.9831562 3.7103672 5.9429724 4.6057666 20 H 2.2587765 * 1.0102835 * 4.0990699 2.0985651 * 2.7243255 * 21 H 4.4154957 4.1001373 1.0101015 * 2.7256483 * 2.0997390 * 22 CL 7.6690953 5.0200326 6.1352586 4.7454984 5.8596987 23 CL 3.2855212 6.1343736 5.0190969 5.8579276 4.7436623 24 H 5.0041388 2.8227868 * 6.5375850 4.1351562 5.2548494 25 H 5.6962660 6.5381389 2.8233005 * 5.2553111 4.1357963 26 H 8.1273475 5.2334166 7.7902515 5.6996249 7.0429929 27 H 5.3655368 7.7897308 5.2332564 7.0419658 5.6986151 28 H 7.2664915 4.6220502 8.0260610 5.6231975 6.9404194 29 H 6.3041754 8.0254097 4.6215752 6.9394874 5.6223033 30 O 5.2346997 3.4991210 2.8957825 * 2.4060530 * 2.9748067 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0587033 2.4586105 * 4.2676487 3.5319094 4.4640160 2 N 2.2936867 * 4.4262856 1.3852231 * 4.6897621 2.3306983 * 3 N 4.4279068 2.2924312 * 4.6897724 1.3849822 * 3.0358048 4 C 2.3394666 * 3.6587011 2.2646310 * 3.5760065 1.4920804 * 5 C 3.6610057 2.3370843 * 3.5764076 2.2643569 * 2.5357298 * 6 C 0.0000000 5.9898726 1.4176517 * 5.7386981 1.4733399 * 7 C 5.9898726 0.0000000 5.7371956 1.4176022 * 4.8469558 8 C 1.4176517 * 5.7371956 0.0000000 5.8299937 2.3302506 * 9 C 5.7386981 1.4176022 * 5.8299937 0.0000000 4.3924152 10 C 1.4733399 * 4.8469558 2.3302506 * 4.3924152 0.0000000 11 C 4.8486220 1.4738889 * 4.3917687 2.3333338 * 3.9327567 12 C 1.3951598 * 7.3597328 2.4254996 * 7.0211557 2.6351584 * 13 C 7.3605021 1.3958511 * 7.0204985 2.4250173 * 6.2419497 14 C 2.4539476 * 6.9233404 1.3923419 * 7.1472389 3.6630899 15 C 6.9247687 2.4548103 * 7.1472277 1.3923937 * 5.5079131 16 C 2.4129806 * 8.3198531 2.7815397 * 8.1471782 3.8479410 17 C 8.3208733 2.4139072 * 8.1465865 2.7814085 * 7.0735962 18 C 2.7779533 * 8.1132977 2.3797910 * 8.1822980 4.2240064 19 C 8.1146474 2.7788025 * 8.1820640 2.3796095 * 6.7456816 20 H 3.2741723 4.2569482 2.1569676 * 4.8216142 3.2963568 21 H 4.2597568 3.2725664 4.8227885 2.1558100 * 2.7886791 * 22 CL 2.7358698 * 8.1463057 4.0463421 7.5194589 3.3276965 23 CL 8.1469770 2.7360607 * 7.5188234 4.0458559 7.2502895 24 H 3.4404885 7.0626575 2.1639305 * 7.4901601 4.4913151 25 H 7.0645314 3.4414085 7.4906312 2.1643874 * 5.5993437 26 H 3.3924477 9.3577692 3.8633521 9.1227717 4.7621431 27 H 9.3590698 3.3937226 9.1224376 3.8635518 8.1366906 28 H 3.8617936 9.0481774 3.3647786 9.1942797 5.3061650 29 H 9.0492881 3.8622690 9.1937348 3.3643271 7.6439680 30 O 2.4623507 * 5.0579059 3.5345868 4.2673857 1.2250448 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2191993 * 6.4309346 3.2430860 5.1423610 4.8246772 2 N 3.0347490 3.5983860 5.6699040 2.5014989 * 6.0570874 3 N 2.3333848 * 5.6707191 3.5974622 6.0570571 2.5013437 * 4 C 2.5352582 * 3.7253241 5.0221990 3.6205943 4.8826622 5 C 1.4927625 * 5.0237790 3.7236557 4.8829520 3.6204562 6 C 4.8486220 1.3951598 * 7.3605021 2.4539476 * 6.9247687 7 C 1.4738889 * 7.3597328 1.3958511 * 6.9233404 2.4548103 * 8 C 4.3917687 2.4254996 * 7.0204985 1.3923419 * 7.1472277 9 C 2.3333338 * 7.0211557 2.4250173 * 7.1472389 1.3923937 * 10 C 3.9327567 2.6351584 * 6.2419497 3.6630899 5.5079131 11 C 0.0000000 6.2429513 2.6353608 * 5.5068390 3.6661275 12 C 6.2429513 0.0000000 8.7383610 2.8287724 * 8.1368926 13 C 2.6353608 * 8.7383610 0.0000000 8.1363470 2.8288312 * 14 C 5.5068390 2.8287724 * 8.1363470 0.0000000 8.4884882 15 C 3.6661275 8.1368926 2.8288312 * 8.4884882 0.0000000 16 C 7.0737968 1.3910303 * 9.6621202 2.4459751 * 9.3360671 17 C 3.8487945 9.6623639 1.3906329 * 9.3355041 2.4465607 * 18 C 6.7449787 2.4108645 * 9.3797568 1.3929381 * 9.4712878 19 C 4.2259609 9.3802870 2.4104694 * 9.4710598 1.3932633 * 20 H 2.7854463 * 4.5244679 5.3492019 2.8845554 * 6.2139697 21 H 3.2990385 5.3512554 4.5229084 6.2150821 2.8829798 * 22 CL 7.2519489 1.7469557 * 9.5415824 4.5756086 8.4267042 23 CL 3.3261856 9.5415894 1.7468071 * 8.4262419 4.5755159 24 H 5.5971939 3.9119611 8.1647146 1.0832092 * 8.8682072 25 H 4.4948892 8.1656964 3.9121337 8.8686389 1.0833232 * 26 H 8.1366724 2.1453563 * 10.7109575 3.4221569 10.2698713 27 H 4.7628605 10.7114910 2.1455169 * 10.2695512 3.4229974 28 H 7.6432428 3.3851154 10.2749801 2.1404382 * 10.5027310 29 H 5.3078056 10.2753090 3.3843546 10.5021774 2.1403451 * 30 O 4.4670026 3.2457410 6.4305375 4.8272186 5.1413362 16 C 17 C 18 C 19 C 20 H 1 O 7.0459557 4.5999356 6.4821711 5.2238687 2.2587765 * 2 N 4.1526354 6.8399147 3.7106548 6.9831562 1.0102835 * 3 N 6.8406638 4.1521412 6.9834851 3.7103672 4.0990699 4 C 4.6683892 6.0200477 4.6064657 5.9429724 2.0985651 * 5 C 6.0213081 4.6671409 5.9436793 4.6057666 2.7243255 * 6 C 2.4129806 * 8.3208733 2.7779533 * 8.1146474 3.2741723 7 C 8.3198531 2.4139072 * 8.1132977 2.7788025 * 4.2569482 8 C 2.7815397 * 8.1465865 2.3797910 * 8.1820640 2.1569676 * 9 C 8.1471782 2.7814085 * 8.1822980 2.3796095 * 4.8216142 10 C 3.8479410 7.0735962 4.2240064 6.7456816 3.2963568 11 C 7.0737968 3.8487945 6.7449787 4.2259609 2.7854463 * 12 C 1.3910303 * 9.6623639 2.4108645 * 9.3802870 4.5244679 13 C 9.6621202 1.3906329 * 9.3797568 2.4104694 * 5.3492019 14 C 2.4459751 * 9.3355041 1.3929381 * 9.4710598 2.8845554 * 15 C 9.3360671 2.4465607 * 9.4712878 1.3932633 * 6.2139697 16 C 0.0000000 10.6877331 1.4000028 * 10.5249578 4.9129761 17 C 10.6877331 0.0000000 10.5245395 1.4001389 * 6.6240874 18 C 1.4000028 * 10.5245395 0.0000000 10.5467194 4.2367765 19 C 10.5249578 1.4001389 * 10.5467194 0.0000000 6.9692222 20 H 4.9129761 6.6240874 4.2367765 6.9692222 0.0000000 21 H 6.6261985 4.9115984 6.9708739 4.2353668 4.6710222 22 CL 2.7141888 * 10.2794505 4.0169054 9.7674819 6.0091315 23 CL 10.2791042 2.7132470 * 9.7668993 4.0161828 5.5417030 24 H 3.4282891 9.4415748 2.1629123 * 9.7326998 2.8186903 * 25 H 9.4426685 3.4289764 9.7334326 2.1634053 * 6.8380145 26 H 1.0818836 * 11.7087161 2.1623152 * 11.4933148 5.9904687 27 H 11.7089470 1.0821867 * 11.4931118 2.1627126 * 7.4946055 28 H 2.1427316 * 11.4619253 1.0840237 * 11.5455816 5.0084649 29 H 11.4621625 2.1425267 * 11.5453336 1.0835923 * 8.0418975 30 O 4.6029052 7.0454314 5.2268421 6.4813859 4.4178689 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4154957 7.6690953 3.2855212 5.0041388 5.6962660 2 N 4.1001373 5.0200326 6.1343736 2.8227868 * 6.5381389 3 N 1.0101015 * 6.1352586 5.0190969 6.5375850 2.8233005 * 4 C 2.7256483 * 4.7454984 5.8579276 4.1351562 5.2553111 5 C 2.0997390 * 5.8596987 4.7436623 5.2548494 4.1357963 6 C 4.2597568 2.7358698 * 8.1469770 3.4404885 7.0645314 7 C 3.2725664 8.1463057 2.7360607 * 7.0626575 3.4414085 8 C 4.8227885 4.0463421 7.5188234 2.1639305 * 7.4906312 9 C 2.1558100 * 7.5194589 4.0458559 7.4901601 2.1643874 * 10 C 2.7886791 * 3.3276965 7.2502895 4.4913151 5.5993437 11 C 3.2990385 7.2519489 3.3261856 5.5971939 4.4948892 12 C 5.3512554 1.7469557 * 9.5415894 3.9119611 8.1656964 13 C 4.5229084 9.5415824 1.7468071 * 8.1647146 3.9121337 14 C 6.2150821 4.5756086 8.4262419 1.0832092 * 8.8686389 15 C 2.8829798 * 8.4267042 4.5755159 8.8682072 1.0833232 * 16 C 6.6261985 2.7141888 * 10.2791042 3.4282891 9.4426685 17 C 4.9115984 10.2794505 2.7132470 * 9.4415748 3.4289764 18 C 6.9708739 4.0169054 9.7668993 2.1629123 * 9.7334326 19 C 4.2353668 9.7674819 4.0161828 9.7326998 2.1634053 * 20 H 4.6710222 6.0091315 5.5417030 2.8186903 * 6.8380145 21 H 0.0000000 5.5437453 6.0077589 6.8385720 2.8176863 * 22 CL 5.5437453 0.0000000 10.5748734 5.6587513 8.2276882 23 CL 6.0077589 10.5748734 0.0000000 8.2268176 5.6587661 24 H 6.8385720 5.6587513 8.2268176 0.0000000 9.3589685 25 H 2.8176863 * 8.2276882 5.6587661 9.3589685 0.0000000 26 H 7.4965342 2.8454312 * 11.3563236 4.3174292 10.3108613 27 H 5.9894155 11.3569808 2.8446130 * 10.3099936 4.3183444 28 H 8.0438995 4.8569203 10.5442204 2.4809673 * 10.7938399 29 H 5.0068356 10.5446760 4.8557730 10.7927449 2.4811861 * 30 O 2.2592996 * 3.2870405 7.6691455 5.6984864 5.0031327 26 H 27 H 28 H 29 H 30 O 1 O 8.1273475 5.3655368 7.2664915 6.3041754 5.2346997 2 N 5.2334166 7.7897308 4.6220502 8.0254097 3.4991210 3 N 7.7902515 5.2332564 8.0260610 4.6215752 2.8957825 * 4 C 5.6996249 7.0419658 5.6231975 6.9394874 2.4060530 * 5 C 7.0429929 5.6986151 6.9404194 5.6223033 2.9748067 * 6 C 3.3924477 9.3590698 3.8617936 9.0492881 2.4623507 * 7 C 9.3577692 3.3937226 9.0481774 3.8622690 5.0579059 8 C 3.8633521 9.1224376 3.3647786 9.1937348 3.5345868 9 C 9.1227717 3.8635518 9.1942797 3.3643271 4.2673857 10 C 4.7621431 8.1366906 5.3061650 7.6439680 1.2250448 * 11 C 8.1366724 4.7628605 7.6432428 5.3078056 4.4670026 12 C 2.1453563 * 10.7114910 3.3851154 10.2753090 3.2457410 13 C 10.7109575 2.1455169 * 10.2749801 3.3843546 6.4305375 14 C 3.4221569 10.2695512 2.1404382 * 10.5021774 4.8272186 15 C 10.2698713 3.4229974 10.5027310 2.1403451 * 5.1413362 16 C 1.0818836 * 11.7089470 2.1427316 * 11.4621625 4.6029052 17 C 11.7087161 1.0821867 * 11.4619253 2.1425267 * 7.0454314 18 C 2.1623152 * 11.4931118 1.0840237 * 11.5453336 5.2268421 19 C 11.4933148 2.1627126 * 11.5455816 1.0835923 * 6.4813859 20 H 5.9904687 7.4946055 5.0084649 8.0418975 4.4178689 21 H 7.4965342 5.9894155 8.0438995 5.0068356 2.2592996 * 22 CL 2.8454312 * 11.3569808 4.8569203 10.5446760 3.2870405 23 CL 11.3563236 2.8446130 * 10.5442204 4.8557730 7.6691455 24 H 4.3174292 10.3099936 2.4809673 * 10.7927449 5.6984864 25 H 10.3108613 4.3183444 10.7938399 2.4811861 * 5.0031327 26 H 0.0000000 12.7399934 2.4721614 * 12.4055890 5.3680850 27 H 12.7399934 0.0000000 12.4055109 2.4721444 * 8.1271422 28 H 2.4721614 * 12.4055109 0.0000000 12.5583031 6.3075038 29 H 12.4055890 2.4721444 * 12.5583031 0.0000000 7.2652557 30 O 5.3680850 8.1271422 6.3075038 7.2652557 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 41899.1 ( 698.3 MIN) TOTAL WALL CLOCK TIME= 41899.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.05 TOTAL CPU TIME= 41900.2 ( 698.3 MIN) TOTAL WALL CLOCK TIME= 41900.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5332233468 -1794.5332233468 0.023209958 0.003703396 1563283942 57210474 2 1 0 -1794.5338420025 -0.0006186558 0.002272420 0.000594591 1563292969 57209352 3 2 0 -1794.5338247182 0.0000172844 0.001931260 0.001512395 1563292011 57209617 4 3 0 -1794.5338538520 -0.0000291338 0.000426691 0.000375063 1563293127 57209413 5 4 0 -1794.5338552869 -0.0000014349 0.000116458 0.000141529 1563293115 57209441 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333224034 0.0005328835 0.018278684 0.003680653 1563293068 57209443 7 6 0 -1794.5334221308 -0.0000997274 0.001169229 0.000316104 1563284174 57210364 8 7 0 -1794.5334192231 0.0000029077 0.000723586 0.000455721 1563284720 57210280 9 8 0 -1794.5334251334 -0.0000059102 0.000190700 0.000256330 1563284442 57210287 10 9 0 -1794.5334255793 -0.0000004459 0.000076511 0.000144378 1563284316 57210296 11 10 0 -1794.5334257335 -0.0000001542 0.000026273 0.000025160 1563284277 57210309 12 11 0 -1794.5334257459 -0.0000000124 0.000012015 0.000007416 1563284370 57210298 13 12 0 -1794.5334257467 -0.0000000008 0.000005064 0.000003475 1563284362 57210298 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 932.8 SECONDS ( 71.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.9, LAST ITERATION= 79.9 TIME TO SOLVE SCF EQUATIONS= 14.2 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334257467 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7725791732 TOTAL ELECTRON NUMBER = 167.9988839088 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 950.84 TOTAL CPU TIME= 42851.0 ( 714.2 MIN) TOTAL WALL CLOCK TIME= 42851.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.95 TOTAL CPU TIME= 42852.0 ( 714.2 MIN) TOTAL WALL CLOCK TIME= 42852.0 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 143.71 TOTAL CPU TIME= 42995.7 ( 716.6 MIN) TOTAL WALL CLOCK TIME= 42995.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 89.47 TOTAL CPU TIME= 43085.1 ( 718.1 MIN) TOTAL WALL CLOCK TIME= 43085.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 35 ENERGY= -1794.5334257 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0002911 -0.0057751 -0.0002079 2 N 7.0 -0.0012779 0.0009482 0.0009935 3 N 7.0 0.0012927 -0.0014900 -0.0007157 4 C 6.0 0.0000935 -0.0011030 -0.0006907 5 C 6.0 -0.0010459 0.0016919 0.0004774 6 C 6.0 0.0009623 0.0000089 0.0013573 7 C 6.0 0.0008685 0.0000159 -0.0011692 8 C 6.0 0.0002390 -0.0005274 -0.0021713 9 C 6.0 -0.0004007 0.0000607 0.0018332 10 C 6.0 0.0005410 0.0028729 -0.0008855 11 C 6.0 0.0002369 0.0056432 0.0007738 12 C 6.0 -0.0006042 -0.0000777 0.0009351 13 C 6.0 -0.0000781 -0.0000627 -0.0000347 14 C 6.0 -0.0002585 0.0002412 -0.0002749 15 C 6.0 0.0005862 -0.0005009 -0.0003756 16 C 6.0 0.0003182 -0.0003233 -0.0021225 17 C 6.0 -0.0001087 0.0007388 0.0003773 18 C 6.0 0.0003200 0.0000412 0.0023985 19 C 6.0 -0.0006357 -0.0002033 -0.0003220 20 H 1.0 0.0002728 -0.0004738 0.0001268 21 H 1.0 -0.0006734 0.0004305 -0.0000832 22 CL 17.0 0.0001185 0.0000073 -0.0001512 23 CL 17.0 -0.0000774 -0.0001958 0.0000733 24 H 1.0 0.0000023 -0.0000298 0.0000895 25 H 1.0 0.0000015 -0.0000741 0.0001729 26 H 1.0 0.0000478 0.0000781 0.0006134 27 H 1.0 -0.0002659 -0.0000439 -0.0002765 28 H 1.0 -0.0002206 -0.0000994 -0.0008304 29 H 1.0 0.0004111 0.0003127 0.0000467 30 O 8.0 -0.0003741 -0.0021112 0.0000426 MAXIMUM GRADIENT = 0.0057751 RMS GRADIENT = 0.0011730 NSERCH: 35 E= -1794.5334257467 GRAD. MAX= 0.0057751 R.M.S.= 0.0011730 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000260769 PREDICTED ENERGY CHANGE WAS -0.0002090269 RATIO= -0.125 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 69.874980 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05544596 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6947862966 2.0004830552 0.0135482249 N 7.0 1.1527440672 1.4598602951 -0.0085480278 N 7.0 -1.1531149677 -1.4604376801 0.0096311648 C 6.0 0.6575044890 0.1727405542 -0.0108425123 C 6.0 -0.6549188480 -0.1755092443 0.0065060104 C 6.0 2.9920831714 0.0916981595 -0.0124230295 C 6.0 -2.9932815451 -0.0905671316 0.0050955888 C 6.0 2.5378145140 1.4350847727 -0.0020255783 C 6.0 -2.5392480467 -1.4338200319 0.0166137132 C 6.0 1.8050230257 -0.7804949546 -0.0096771212 C 6.0 -1.8034597640 0.7745558170 0.0147067846 C 6.0 4.3659424509 -0.1542672246 -0.0024595994 C 6.0 -4.3662597915 0.1548925571 0.0024303623 C 6.0 3.4221570951 2.5097301209 -0.0056131383 C 6.0 -3.4229175335 -2.5091764989 0.0117639951 C 6.0 5.2647082916 0.9063151959 0.0083228589 C 6.0 -5.2651704406 -0.9054531580 -0.0068110615 C 6.0 4.7850377827 2.2220402121 0.0001772375 C 6.0 -4.7862323909 -2.2219687429 -0.0043180320 H 1.0 0.5476034857 2.2701999748 0.0021294813 H 1.0 -0.5465466749 -2.2698456787 -0.0005887618 CL 17.0 4.9743025685 -1.7924795536 0.0015537088 CL 17.0 -4.9739336507 1.7941908830 -0.0025408555 H 1.0 3.0671808084 3.5327626791 -0.0030419564 H 1.0 -3.0667952151 -3.5311876920 0.0163127458 H 1.0 6.3276377890 0.7092603213 0.0134714623 H 1.0 -6.3262729853 -0.7096214398 -0.0214744683 H 1.0 5.5012609586 3.0367580420 0.0007553080 H 1.0 -5.5020350674 -3.0375503246 -0.0075815770 O 8.0 1.6951427209 -1.9981932845 -0.0249129275 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8984807 * 3.5030552 2.9790115 * 2.4117040 * 2 N 2.8984807 * 0.0000000 3.7209484 1.3791101 * 2.4376844 * 3 N 3.5030552 3.7209484 0.0000000 2.4384489 * 1.3781329 * 4 C 2.9790115 * 1.3791101 * 2.4384489 * 0.0000000 1.3579521 * 5 C 2.4117040 * 2.4376844 * 1.3781329 * 1.3579521 * 0.0000000 6 C 5.0607193 2.2923898 * 4.4263167 2.3359854 * 3.6568267 7 C 2.4614330 * 4.4264591 2.2940747 * 3.6603038 2.3399054 * 8 C 4.2702257 1.3853074 * 4.6911775 2.2647641 * 3.5759799 9 C 3.5366033 4.6909300 1.3864062 * 3.5778510 2.2658651 * 10 C 4.4702397 2.3333797 * 3.0353378 1.4917969 * 2.5332950 * 11 C 1.2307351 * 3.0346868 2.3276963 * 2.5336100 * 1.4905828 * 12 C 6.4323898 3.5958432 5.6715273 3.7228372 5.0209142 13 C 3.2470138 5.6711961 3.5963375 5.0238135 3.7260211 14 C 5.1422572 2.5004941 * 6.0576876 3.6200624 4.8819264 15 C 4.8294379 6.0572555 2.5003722 * 4.8829329 3.6204761 16 C 7.0449837 4.1490899 6.8403199 4.6652788 6.0176684 17 C 4.6035337 6.8399077 4.1493708 6.0200163 4.6676991 18 C 6.4836245 3.7114084 6.9873021 4.6082840 5.9448643 19 C 5.2332072 6.9876551 3.7120973 5.9471797 4.6104084 20 H 2.2585813 * 1.0114146 * 4.1000191 2.1003768 * 2.7253574 * 21 H 4.4220314 4.0985801 1.0115191 * 2.7232466 * 2.0971504 * 22 CL 7.6722523 5.0181795 6.1364129 4.7430991 5.8568551 23 CL 3.2856693 6.1357960 5.0191046 5.8602274 4.7469663 24 H 5.0024481 2.8217056 * 6.5378213 4.1347732 5.2540839 25 H 5.6992804 6.5357241 2.8196139 * 5.2526403 4.1325321 26 H 8.1256719 5.2290927 7.7890478 5.6955119 7.0383921 27 H 5.3662428 7.7873304 5.2274522 7.0393056 5.6965179 28 H 7.2702906 4.6256126 8.0315358 5.6271403 6.9438638 29 H 6.3148531 8.0319853 4.6260876 6.9459273 5.6290331 30 O 5.2423764 3.5003712 2.8987836 * 2.4062096 * 2.9742148 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0607193 2.4614330 * 4.2702257 3.5366033 4.4702397 2 N 2.2923898 * 4.4264591 1.3853074 * 4.6909300 2.3333797 * 3 N 4.4263167 2.2940747 * 4.6911775 1.3864062 * 3.0353378 4 C 2.3359854 * 3.6603038 2.2647641 * 3.5778510 1.4917969 * 5 C 3.6568267 2.3399054 * 3.5759799 2.2658651 * 2.5332950 * 6 C 0.0000000 5.9881649 1.4181522 * 5.7379155 1.4730377 * 7 C 5.9881649 0.0000000 5.7376553 1.4179589 * 4.8476742 8 C 1.4181522 * 5.7376553 0.0000000 5.8315972 2.3336314 * 9 C 5.7379155 1.4179589 * 5.8315972 0.0000000 4.3932011 10 C 1.4730377 * 4.8476742 2.3336314 * 4.3932011 0.0000000 11 C 4.8439924 1.4711240 * 4.3912687 2.3277268 * 3.9293671 12 C 1.3957391 * 7.3595036 2.4224144 * 7.0227683 2.6363842 * 13 C 7.3586293 1.3947497 * 7.0217629 2.4211941 * 6.2417808 14 C 2.4559903 * 6.9223922 1.3917389 * 7.1477572 3.6661588 15 C 6.9222372 2.4564818 * 7.1475670 1.3918645 * 5.5063747 16 C 2.4143024 * 8.3179433 2.7777066 * 8.1472717 3.8490355 17 C 8.3172459 2.4136404 * 8.1464541 2.7767559 * 7.0712982 18 C 2.7844573 * 8.1148277 2.3810326 * 8.1860092 4.2303431 19 C 8.1151287 2.7852530 * 8.1863123 2.3812928 * 6.7470381 20 H 3.2743798 4.2557134 2.1583268 * 4.8216829 3.2996944 21 H 4.2542838 3.2765529 4.8207671 2.1610399 * 2.7835460 * 22 CL 2.7348702 * 8.1473256 4.0439657 7.5221211 3.3269463 23 CL 8.1459194 2.7341093 * 7.5203270 4.0432803 7.2514351 24 H 3.4418967 7.0610048 2.1634422 * 7.4899516 4.4941381 25 H 7.0594713 3.4414241 7.4883809 2.1626967 * 5.5947832 26 H 3.3923411 9.3551767 3.8587332 9.1221964 4.7617172 27 H 9.3527513 3.3900983 9.1198788 3.8558361 8.1316134 28 H 3.8690470 9.0519298 3.3685872 9.1997883 5.3135397 29 H 9.0521966 3.8702345 9.2001998 3.3690716 7.6477056 30 O 2.4596457 * 5.0617448 3.5352536 4.2720378 1.2227408 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2307351 * 6.4323898 3.2470138 5.1422572 4.8294379 2 N 3.0346868 3.5958432 5.6711961 2.5004941 * 6.0572555 3 N 2.3276963 * 5.6715273 3.5963375 6.0576876 2.5003722 * 4 C 2.5336100 * 3.7228372 5.0238135 3.6200624 4.8829329 5 C 1.4905828 * 5.0209142 3.7260211 4.8819264 3.6204761 6 C 4.8439924 1.3957391 * 7.3586293 2.4559903 * 6.9222372 7 C 1.4711240 * 7.3595036 1.3947497 * 6.9223922 2.4564818 * 8 C 4.3912687 2.4224144 * 7.0217629 1.3917389 * 7.1475670 9 C 2.3277268 * 7.0227683 2.4211941 * 7.1477572 1.3918645 * 10 C 3.9293671 2.6363842 * 6.2417808 3.6661588 5.5063747 11 C 0.0000000 6.2389527 2.6366792 * 5.5062069 3.6613590 12 C 6.2389527 0.0000000 8.7376747 2.8262382 * 8.1370842 13 C 2.6366792 * 8.7376747 0.0000000 8.1366309 2.8261716 * 14 C 5.5062069 2.8262382 * 8.1366309 0.0000000 8.4879192 15 C 3.6613590 8.1370842 2.8261716 * 8.4879192 0.0000000 16 C 7.0693989 1.3902271 * 9.6602390 2.4425660 * 9.3349043 17 C 3.8478999 9.6603641 1.3901291 * 9.3345133 2.4425743 * 18 C 6.7456447 2.4129826 * 9.3818629 1.3929260 * 9.4739156 19 C 4.2280556 9.3828406 2.4136885 * 9.4745255 1.3933321 * 20 H 2.7865046 * 4.5230272 5.3498204 2.8845265 * 6.2134990 21 H 3.2936978 5.3486657 4.5243312 6.2124858 2.8863370 * 22 CL 7.2476138 1.7475290 * 9.5414026 4.5736435 8.4277556 23 CL 3.3304441 9.5409525 1.7483110 * 8.4265263 4.5743662 24 H 5.5974244 3.9090883 8.1649296 1.0828714 * 8.8671655 25 H 4.4872537 8.1639166 3.9084509 8.8656455 1.0822896 * 26 H 8.1313598 2.1434044 * 10.7082627 3.4181682 10.2679924 27 H 4.7602448 10.7066452 2.1423370 * 10.2662732 3.4159883 28 H 7.6470058 3.3869752 10.2797431 2.1448711 * 10.5070678 29 H 5.3115073 10.2805801 3.3884771 10.5077843 2.1452932 * 30 O 4.4642946 3.2455722 6.4325055 4.8274553 5.1436359 16 C 17 C 18 C 19 C 20 H 1 O 7.0449837 4.6035337 6.4836245 5.2332072 2.2585813 * 2 N 4.1490899 6.8399077 3.7114084 6.9876551 1.0114146 * 3 N 6.8403199 4.1493708 6.9873021 3.7120973 4.1000191 4 C 4.6652788 6.0200163 4.6082840 5.9471797 2.1003768 * 5 C 6.0176684 4.6676991 5.9448643 4.6104084 2.7253574 * 6 C 2.4143024 * 8.3172459 2.7844573 * 8.1151287 3.2743798 7 C 8.3179433 2.4136404 * 8.1148277 2.7852530 * 4.2557134 8 C 2.7777066 * 8.1464541 2.3810326 * 8.1863123 2.1583268 * 9 C 8.1472717 2.7767559 * 8.1860092 2.3812928 * 4.8216829 10 C 3.8490355 7.0712982 4.2303431 6.7470381 3.2996944 11 C 7.0693989 3.8478999 6.7456447 4.2280556 2.7865046 * 12 C 1.3902271 * 9.6603641 2.4129826 * 9.3828406 4.5230272 13 C 9.6602390 1.3901291 * 9.3818629 2.4136885 * 5.3498204 14 C 2.4425660 * 9.3345133 1.3929260 * 9.4745255 2.8845265 * 15 C 9.3349043 2.4425743 * 9.4739156 1.3933321 * 6.2134990 16 C 0.0000000 10.6846188 1.4004579 * 10.5265250 4.9103256 17 C 10.6846188 0.0000000 10.5255854 1.4009287 * 6.6236843 18 C 1.4004579 * 10.5255854 0.0000000 10.5526513 4.2377084 19 C 10.5265250 1.4009287 * 10.5526513 0.0000000 6.9734802 20 H 4.9103256 6.6236843 4.2377084 6.9734802 0.0000000 21 H 6.6225948 4.9119259 6.9715732 4.2399577 4.6700307 22 CL 2.7143829 * 10.2778253 4.0189790 9.7699815 6.0084133 23 CL 10.2770730 2.7153112 * 9.7683461 4.0205439 5.5420194 24 H 3.4245412 9.4406489 2.1607953 * 9.7361714 2.8182195 * 25 H 9.4395681 3.4245978 9.7340214 2.1612367 * 6.8352160 26 H 1.0810533 * 11.7047389 2.1606236 * 11.4939345 5.9871076 27 H 11.7031186 1.0791217 * 11.4915767 2.1585212 * 7.4920004 28 H 2.1435487 * 11.4654756 1.0847770 * 11.5536467 5.0126176 29 H 11.4663460 2.1452142 * 11.5536670 1.0851532 * 8.0480081 30 O 4.6020726 7.0455921 5.2305307 6.4852697 4.4200406 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4220314 7.6722523 3.2856693 5.0024481 5.6992804 2 N 4.0985801 5.0181795 6.1357960 2.8217056 * 6.5357241 3 N 1.0115191 * 6.1364129 5.0191046 6.5378213 2.8196139 * 4 C 2.7232466 * 4.7430991 5.8602274 4.1347732 5.2526403 5 C 2.0971504 * 5.8568551 4.7469663 5.2540839 4.1325321 6 C 4.2542838 2.7348702 * 8.1459194 3.4418967 7.0594713 7 C 3.2765529 8.1473256 2.7341093 * 7.0610048 3.4414241 8 C 4.8207671 4.0439657 7.5203270 2.1634422 * 7.4883809 9 C 2.1610399 * 7.5221211 4.0432803 7.4899516 2.1626967 * 10 C 2.7835460 * 3.3269463 7.2514351 4.4941381 5.5947832 11 C 3.2936978 7.2476138 3.3304441 5.5974244 4.4872537 12 C 5.3486657 1.7475290 * 9.5409525 3.9090883 8.1639166 13 C 4.5243312 9.5414026 1.7483110 * 8.1649296 3.9084509 14 C 6.2124858 4.5736435 8.4265263 1.0828714 * 8.8656455 15 C 2.8863370 * 8.4277556 4.5743662 8.8671655 1.0822896 * 16 C 6.6225948 2.7143829 * 10.2770730 3.4245412 9.4395681 17 C 4.9119259 10.2778253 2.7153112 * 9.4406489 3.4245978 18 C 6.9715732 4.0189790 9.7683461 2.1607953 * 9.7340214 19 C 4.2399577 9.7699815 4.0205439 9.7361714 2.1612367 * 20 H 4.6700307 6.0084133 5.5420194 2.8182195 * 6.8352160 21 H 0.0000000 5.5414492 6.0098380 6.8358830 2.8183190 * 22 CL 5.5414492 0.0000000 10.5750473 5.6564423 8.2269422 23 CL 6.0098380 10.5750473 0.0000000 8.2269164 5.6566058 24 H 6.8358830 5.6564423 8.2269164 0.0000000 9.3555027 25 H 2.8183190 * 8.2269422 5.6566058 9.3555027 0.0000000 26 H 7.4919745 2.8443559 * 11.3535390 4.3131216 10.3071227 27 H 5.9866495 11.3523619 2.8457435 * 10.3070431 4.3112480 28 H 8.0458699 4.8579030 10.5486343 2.4841057 * 10.7958205 29 H 5.0146071 10.5500680 4.8605185 10.7981709 2.4848827 * 30 O 2.2582201 * 3.2857127 7.6719787 5.6986350 5.0027817 26 H 27 H 28 H 29 H 30 O 1 O 8.1256719 5.3662428 7.2702906 6.3148531 5.2423764 2 N 5.2290927 7.7873304 4.6256126 8.0319853 3.5003712 3 N 7.7890478 5.2274522 8.0315358 4.6260876 2.8987836 * 4 C 5.6955119 7.0393056 5.6271403 6.9459273 2.4062096 * 5 C 7.0383921 5.6965179 6.9438638 5.6290331 2.9742148 * 6 C 3.3923411 9.3527513 3.8690470 9.0521966 2.4596457 * 7 C 9.3551767 3.3900983 9.0519298 3.8702345 5.0617448 8 C 3.8587332 9.1198788 3.3685872 9.2001998 3.5352536 9 C 9.1221964 3.8558361 9.1997883 3.3690716 4.2720378 10 C 4.7617172 8.1316134 5.3135397 7.6477056 1.2227408 * 11 C 8.1313598 4.7602448 7.6470058 5.3115073 4.4642946 12 C 2.1434044 * 10.7066452 3.3869752 10.2805801 3.2455722 13 C 10.7082627 2.1423370 * 10.2797431 3.3884771 6.4325055 14 C 3.4181682 10.2662732 2.1448711 * 10.5077843 4.8274553 15 C 10.2679924 3.4159883 10.5070678 2.1452932 * 5.1436359 16 C 1.0810533 * 11.7031186 2.1435487 * 11.4663460 4.6020726 17 C 11.7047389 1.0791217 * 11.4654756 2.1452142 * 7.0455921 18 C 2.1606236 * 11.4915767 1.0847770 * 11.5536670 5.2305307 19 C 11.4939345 2.1585212 * 11.5536467 1.0851532 * 6.4852697 20 H 5.9871076 7.4920004 5.0126176 8.0480081 4.4200406 21 H 7.4919745 5.9866495 8.0458699 5.0146071 2.2582201 * 22 CL 2.8443559 * 11.3523619 4.8579030 10.5500680 3.2857127 23 CL 11.3535390 2.8457435 * 10.5486343 4.8605185 7.6719787 24 H 4.3131216 10.3070431 2.4841057 * 10.7981709 5.6986350 25 H 10.3071227 4.3112480 10.7958205 2.4848827 * 5.0027817 26 H 0.0000000 12.7332598 2.4698798 * 12.4088756 5.3657981 27 H 12.7332598 0.0000000 12.4067084 2.4695777 * 8.1242562 28 H 2.4698798 * 12.4067084 0.0000000 12.5686043 6.3117295 29 H 12.4088756 2.4695777 * 12.5686043 0.0000000 7.2718589 30 O 5.3657981 8.1242562 6.3117295 7.2718589 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 43085.2 ( 718.1 MIN) TOTAL WALL CLOCK TIME= 43085.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.06 TOTAL CPU TIME= 43086.3 ( 718.1 MIN) TOTAL WALL CLOCK TIME= 43086.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5330156938 -1794.5330156938 0.020760713 0.003476748 1564591176 57212721 2 1 0 -1794.5334935387 -0.0004778449 0.006516240 0.002291439 1564602177 57210895 3 2 0 -1794.5333690638 0.0001244749 0.005092875 0.004540793 1564596243 57211935 4 3 0 -1794.5335571725 -0.0001881086 0.000499445 0.000627338 1564601087 57211159 5 4 0 -1794.5335612074 -0.0000040349 0.000219380 0.000240856 1564600943 57211206 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5332244493 0.0003367581 0.018497225 0.003512136 1564600905 57211214 7 6 0 -1794.5333225123 -0.0000980630 0.001354415 0.000382198 1564591914 57212276 8 7 0 -1794.5333144403 0.0000080721 0.000814620 0.001002109 1564592661 57212265 9 8 0 -1794.5333261277 -0.0000116874 0.000248939 0.000395372 1564592060 57212280 10 9 0 -1794.5333272205 -0.0000010927 0.000086842 0.000108839 1564591893 57212276 11 10 0 -1794.5333273169 -0.0000000965 0.000038265 0.000024100 1564591935 57212271 12 11 0 -1794.5333273308 -0.0000000139 0.000014319 0.000008504 1564591909 57212274 13 12 0 -1794.5333273317 -0.0000000009 0.000005649 0.000003737 1564591845 57212278 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 932.6 SECONDS ( 71.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 54.9, LAST ITERATION= 84.3 TIME TO SOLVE SCF EQUATIONS= 13.8 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5333273317 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7674962818 TOTAL ELECTRON NUMBER = 167.9988500542 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 950.30 TOTAL CPU TIME= 44036.6 ( 733.9 MIN) TOTAL WALL CLOCK TIME= 44036.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.97 TOTAL CPU TIME= 44037.6 ( 734.0 MIN) TOTAL WALL CLOCK TIME= 44037.6 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 146.11 TOTAL CPU TIME= 44183.7 ( 736.4 MIN) TOTAL WALL CLOCK TIME= 44183.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 86.00 TOTAL CPU TIME= 44269.7 ( 737.8 MIN) TOTAL WALL CLOCK TIME= 44269.7 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 36 ENERGY= -1794.5333273 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000853 0.0094349 -0.0004836 2 N 7.0 -0.0003957 0.0013267 -0.0002391 3 N 7.0 0.0004667 -0.0003659 -0.0007083 4 C 6.0 0.0001203 -0.0018964 -0.0017971 5 C 6.0 0.0014774 0.0008323 0.0000486 6 C 6.0 -0.0011557 -0.0012459 -0.0021880 7 C 6.0 -0.0009627 0.0025645 -0.0023419 8 C 6.0 0.0010951 0.0005543 0.0020759 9 C 6.0 -0.0016608 0.0006761 0.0022124 10 C 6.0 -0.0005571 -0.0009975 0.0029379 11 C 6.0 -0.0000448 -0.0114460 0.0019454 12 C 6.0 0.0003182 0.0008824 -0.0002131 13 C 6.0 0.0005007 -0.0016940 0.0007043 14 C 6.0 -0.0009145 -0.0008140 -0.0008997 15 C 6.0 0.0012964 0.0002815 0.0000571 16 C 6.0 -0.0003140 -0.0010895 0.0009497 17 C 6.0 -0.0008652 0.0017724 0.0003088 18 C 6.0 0.0005762 0.0014447 -0.0003211 19 C 6.0 -0.0010346 -0.0014942 -0.0009281 20 H 1.0 0.0000194 0.0003404 -0.0000467 21 H 1.0 0.0006037 -0.0000520 -0.0001055 22 CL 17.0 -0.0000552 -0.0001312 0.0000863 23 CL 17.0 0.0000248 0.0005053 -0.0000516 24 H 1.0 0.0003963 -0.0001954 0.0002301 25 H 1.0 -0.0004374 0.0005928 0.0000092 26 H 1.0 -0.0005406 0.0003188 -0.0001096 27 H 1.0 0.0018177 -0.0007174 -0.0002713 28 H 1.0 0.0004830 0.0001420 -0.0000650 29 H 1.0 -0.0005682 -0.0004384 0.0002499 30 O 8.0 0.0003958 0.0009085 -0.0010458 MAXIMUM GRADIENT = 0.0114460 RMS GRADIENT = 0.0018601 NSERCH: 36 E= -1794.5333273317 GRAD. MAX= 0.0114460 R.M.S.= 0.0018601 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000984150 PREDICTED ENERGY CHANGE WAS -0.0002281566 RATIO= -0.431 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 52.129794 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03996039 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 37 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6935997655 1.9972132082 0.0154927623 N 7.0 1.1535491904 1.4602513050 -0.0098603219 N 7.0 -1.1531862777 -1.4598831761 0.0130118954 C 6.0 0.6558273553 0.1769401118 -0.0045195725 C 6.0 -0.6559216985 -0.1762799982 0.0051497232 C 6.0 2.9932894094 0.0944879221 -0.0102243764 C 6.0 -2.9938714641 -0.0953951460 0.0131444438 C 6.0 2.5368595947 1.4366359873 -0.0047833166 C 6.0 -2.5361699811 -1.4372093574 0.0073107497 C 6.0 1.8044823560 -0.7778604796 -0.0162911388 C 6.0 -1.8053385402 0.7770821838 0.0085731810 C 6.0 4.3669384344 -0.1555472964 -0.0011354561 C 6.0 -4.3668715678 0.1555486960 0.0029763501 C 6.0 3.4220224857 2.5112515133 -0.0009537570 C 6.0 -3.4218180248 -2.5114399417 0.0123077557 C 6.0 5.2667051096 0.9052426879 0.0074823312 C 6.0 -5.2663016760 -0.9057528655 -0.0094668279 C 6.0 4.7830831775 2.2182728867 -0.0025054428 C 6.0 -4.7824316590 -2.2183165055 -0.0009087088 H 1.0 0.5475088007 2.2703403849 0.0019643928 H 1.0 -0.5480268588 -2.2707210128 -0.0001594106 CL 17.0 4.9730209937 -1.7937748826 0.0013731103 CL 17.0 -4.9728899578 1.7936053078 -0.0028859765 H 1.0 3.0661809852 3.5347074683 -0.0044590916 H 1.0 -3.0664951587 -3.5353839868 0.0166313268 H 1.0 6.3305526375 0.7063102034 0.0139530809 H 1.0 -6.3303368987 -0.7058031244 -0.0210004551 H 1.0 5.4964174720 3.0347594914 0.0014758849 H 1.0 -5.4960846657 -3.0345671054 -0.0085388627 O 8.0 1.6940761930 -1.9947144803 -0.0229942727 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8974520 * 3.4990811 2.9721377 * 2.4085173 * 2 N 2.8974520 * 0.0000000 3.7213891 1.3764604 * 2.4398043 * 3 N 3.4990811 3.7213891 0.0000000 2.4396779 * 1.3765795 * 4 C 2.9721377 * 1.3764604 * 2.4396779 * 0.0000000 1.3585078 * 5 C 2.4085173 * 2.4398043 * 1.3765795 * 1.3585078 * 0.0000000 6 C 5.0584538 2.2912778 * 4.4283033 2.3389228 * 3.6592750 7 C 2.4636805 * 4.4296347 2.2912768 * 3.6598880 2.3393622 * 8 C 4.2674869 1.3835213 * 4.6911170 2.2638719 * 3.5770727 9 C 3.5362763 4.6914391 1.3831813 * 3.5769352 2.2639084 * 10 C 4.4652685 2.3308581 * 3.0354270 1.4937172 * 2.5329719 * 11 C 1.2252564 * 3.0367872 2.3300936 * 2.5333139 * 1.4933420 * 12 C 6.4315455 3.5967696 5.6721485 3.7259770 5.0229069 13 C 3.2462697 5.6725179 3.5968728 5.0227501 3.7257568 14 C 5.1414100 2.5001304 * 6.0582705 3.6195107 4.8839013 15 C 4.8285300 6.0587794 2.5004924 * 4.8841440 3.6198350 16 C 7.0454459 4.1504683 6.8416998 4.6680577 6.0205652 17 C 4.6034806 6.8419632 4.1503354 6.0202874 4.6677562 18 C 6.4804794 3.7078522 6.9834352 4.6044852 5.9427869 19 C 5.2260733 6.9833953 3.7076727 5.9423841 4.6041323 20 H 2.2577310 * 1.0117653 * 4.0996407 2.0962108 * 2.7265741 * 21 H 4.4190321 4.1006840 1.0118544 * 2.7276966 * 2.0972250 * 22 CL 7.6691344 5.0176865 6.1353105 4.7457258 5.8567312 23 CL 3.2856564 6.1355057 5.0175269 5.8562845 4.7451794 24 H 5.0019796 2.8216233 * 6.5382950 4.1333287 5.2560031 25 H 5.7003925 6.5395602 2.8228474 * 5.2571363 4.1345587 26 H 8.1273276 5.2316688 7.7909398 5.6993930 7.0420073 27 H 5.3672116 7.7910504 5.2318909 7.0417326 5.6991286 28 H 7.2645059 4.6194923 8.0261557 5.6212525 6.9398894 29 H 6.3070026 8.0262709 4.6196169 6.9397274 5.6211360 30 O 5.2357728 3.4970174 2.8972823 * 2.4071530 * 2.9715293 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0584538 2.4636805 * 4.2674869 3.5362763 4.4652685 2 N 2.2912778 * 4.4296347 1.3835213 * 4.6914391 2.3308581 * 3 N 4.4283033 2.2912768 * 4.6911170 1.3831813 * 3.0354270 4 C 2.3389228 * 3.6598880 2.2638719 * 3.5769352 1.4937172 * 5 C 3.6592750 2.3393622 * 3.5770727 2.2639084 * 2.5329719 * 6 C 0.0000000 5.9902168 1.4176457 * 5.7377108 1.4745476 * 7 C 5.9902168 0.0000000 5.7390266 1.4177412 * 4.8467334 8 C 1.4176457 * 5.7390266 0.0000000 5.8305028 2.3324887 * 9 C 5.7377108 1.4177412 * 5.8305028 0.0000000 4.3905080 10 C 1.4745476 * 4.8467334 2.3324887 * 4.3905080 0.0000000 11 C 4.8469700 1.4743975 * 4.3920239 2.3317811 * 3.9305562 12 C 1.3962492 * 7.3610695 2.4257472 * 7.0210850 2.6369840 * 13 C 7.3604261 1.3957813 * 7.0215916 2.4265954 * 6.2415730 14 C 2.4545151 * 6.9252076 1.3922380 * 7.1477597 3.6653689 15 C 6.9242307 2.4536527 * 7.1479672 1.3922531 * 5.5063900 16 C 2.4137224 * 8.3209635 2.7811123 * 8.1468976 3.8497257 17 C 8.3199355 2.4127018 * 8.1471549 2.7814289 * 7.0719439 18 C 2.7773880 * 8.1138356 2.3783359 * 8.1813271 4.2248157 19 C 8.1123973 2.7759575 * 8.1811196 2.3782110 * 6.7425949 20 H 3.2735799 4.2588970 2.1569945 * 4.8223468 3.2972480 21 H 4.2585485 3.2732821 4.8229702 2.1558086 * 2.7862506 * 22 CL 2.7358743 * 8.1459197 4.0460443 7.5176541 3.3274662 23 CL 8.1453709 2.7358900 * 7.5182291 4.0467112 7.2488200 24 H 3.4409965 7.0641483 2.1638126 * 7.4904227 4.4933580 25 H 7.0638290 3.4407571 7.4912633 2.1641785 * 5.5974496 26 H 3.3929687 9.3588256 3.8633967 9.1221429 4.7632961 27 H 9.3579159 3.3920149 9.1223616 3.8641246 8.1351397 28 H 3.8614743 9.0489232 3.3634834 9.1935304 5.3072377 29 H 9.0476771 3.8600872 9.1934686 3.3634652 7.6414046 30 O 2.4602611 * 5.0582184 3.5333810 4.2669325 1.2218707 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2252564 * 6.4315455 3.2462697 5.1414100 4.8285300 2 N 3.0367872 3.5967696 5.6725179 2.5001304 * 6.0587794 3 N 2.3300936 * 5.6721485 3.5968728 6.0582705 2.5004924 * 4 C 2.5333139 * 3.7259770 5.0227501 3.6195107 4.8841440 5 C 1.4933420 * 5.0229069 3.7257568 4.8839013 3.6198350 6 C 4.8469700 1.3962492 * 7.3604261 2.4545151 * 6.9242307 7 C 1.4743975 * 7.3610695 1.3957813 * 6.9252076 2.4536527 * 8 C 4.3920239 2.4257472 * 7.0215916 1.3922380 * 7.1479672 9 C 2.3317811 * 7.0210850 2.4265954 * 7.1477597 1.3922531 * 10 C 3.9305562 2.6369840 * 6.2415730 3.6653689 5.5063900 11 C 0.0000000 6.2423469 2.6358654 * 5.5075164 3.6643414 12 C 6.2423469 0.0000000 8.7393498 2.8292547 * 8.1372685 13 C 2.6358654 * 8.7393498 0.0000000 8.1373351 2.8294949 * 14 C 5.5075164 2.8292547 * 8.1373351 0.0000000 8.4891553 15 C 3.6643414 8.1372685 2.8294949 * 8.4891553 0.0000000 16 C 7.0732049 1.3910175 * 9.6627046 2.4458515 * 9.3361758 17 C 3.8484445 9.6624113 1.3912190 * 9.3361110 2.4455725 * 18 C 6.7442163 2.4100209 * 9.3795806 1.3922374 * 9.4705230 19 C 4.2232199 9.3790186 2.4099671 * 9.4700518 1.3918928 * 20 H 2.7867103 * 4.5247081 5.3500915 2.8845928 * 6.2145865 21 H 3.2969703 5.3507798 4.5244192 6.2151873 2.8838822 * 22 CL 7.2495183 1.7467490 * 9.5411455 4.5758993 8.4254664 23 CL 3.3266849 9.5410478 1.7465744 * 8.4255311 4.5759665 24 H 5.5978897 3.9127946 8.1651111 1.0835578 * 8.8685010 25 H 4.4930998 8.1657545 3.9133297 8.8692148 1.0838517 * 26 H 8.1362008 2.1444829 * 10.7115985 3.4230955 10.2695011 27 H 4.7618729 10.7114367 2.1442243 * 10.2692919 3.4235823 28 H 7.6428266 3.3843444 10.2749369 2.1394348 * 10.5021602 29 H 5.3057111 10.2746306 3.3840942 10.5018473 2.1393173 * 30 O 4.4642756 3.2445657 6.4311270 4.8259728 5.1420448 16 C 17 C 18 C 19 C 20 H 1 O 7.0454459 4.6034806 6.4804794 5.2260733 2.2577310 * 2 N 4.1504683 6.8419632 3.7078522 6.9833953 1.0117653 * 3 N 6.8416998 4.1503354 6.9834352 3.7076727 4.0996407 4 C 4.6680577 6.0202874 4.6044852 5.9423841 2.0962108 * 5 C 6.0205652 4.6677562 5.9427869 4.6041323 2.7265741 * 6 C 2.4137224 * 8.3199355 2.7773880 * 8.1123973 3.2735799 7 C 8.3209635 2.4127018 * 8.1138356 2.7759575 * 4.2588970 8 C 2.7811123 * 8.1471549 2.3783359 * 8.1811196 2.1569945 * 9 C 8.1468976 2.7814289 * 8.1813271 2.3782110 * 4.8223468 10 C 3.8497257 7.0719439 4.2248157 6.7425949 3.2972480 11 C 7.0732049 3.8484445 6.7442163 4.2232199 2.7867103 * 12 C 1.3910175 * 9.6624113 2.4100209 * 9.3790186 4.5247081 13 C 9.6627046 1.3912190 * 9.3795806 2.4099671 * 5.3500915 14 C 2.4458515 * 9.3361110 1.3922374 * 9.4700518 2.8845928 * 15 C 9.3361758 2.4455725 * 9.4705230 1.3918928 * 6.2145865 16 C 0.0000000 10.6875734 1.3992992 * 10.5233950 4.9126710 17 C 10.6875734 0.0000000 10.5237693 1.3989377 * 6.6248088 18 C 1.3992992 * 10.5237693 0.0000000 10.5443066 4.2358968 19 C 10.5233950 1.3989377 * 10.5443066 0.0000000 6.9682361 20 H 4.9126710 6.6248088 4.2358968 6.9682361 0.0000000 21 H 6.6255499 4.9117555 6.9693476 4.2347291 4.6713426 22 CL 2.7149555 * 10.2777638 4.0165431 9.7646862 6.0085099 23 CL 10.2780642 2.7152658 * 9.7652114 4.0164406 5.5409478 24 H 3.4287803 9.4418208 2.1635057 * 9.7312907 2.8182219 * 25 H 9.4425354 3.4285259 9.7324619 2.1631950 * 6.8386896 26 H 1.0823066 * 11.7083870 2.1635535 * 11.4913917 5.9908205 27 H 11.7084441 1.0827206 * 11.4916782 2.1642807 * 7.4941790 28 H 2.1418790 * 11.4614083 1.0842103 * 11.5433770 5.0075976 29 H 11.4612391 2.1411799 * 11.5435547 1.0842619 * 8.0415904 30 O 4.6015604 7.0450607 5.2241407 6.4804043 4.4165521 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4190321 7.6691344 3.2856564 5.0019796 5.7003925 2 N 4.1006840 5.0176865 6.1355057 2.8216233 * 6.5395602 3 N 1.0118544 * 6.1353105 5.0175269 6.5382950 2.8228474 * 4 C 2.7276966 * 4.7457258 5.8562845 4.1333287 5.2571363 5 C 2.0972250 * 5.8567312 4.7451794 5.2560031 4.1345587 6 C 4.2585485 2.7358743 * 8.1453709 3.4409965 7.0638290 7 C 3.2732821 8.1459197 2.7358900 * 7.0641483 3.4407571 8 C 4.8229702 4.0460443 7.5182291 2.1638126 * 7.4912633 9 C 2.1558086 * 7.5176541 4.0467112 7.4904227 2.1641785 * 10 C 2.7862506 * 3.3274662 7.2488200 4.4933580 5.5974496 11 C 3.2969703 7.2495183 3.3266849 5.5978897 4.4930998 12 C 5.3507798 1.7467490 * 9.5410478 3.9127946 8.1657545 13 C 4.5244192 9.5411455 1.7465744 * 8.1651111 3.9133297 14 C 6.2151873 4.5758993 8.4255311 1.0835578 * 8.8692148 15 C 2.8838822 * 8.4254664 4.5759665 8.8685010 1.0838517 * 16 C 6.6255499 2.7149555 * 10.2780642 3.4287803 9.4425354 17 C 4.9117555 10.2777638 2.7152658 * 9.4418208 3.4285259 18 C 6.9693476 4.0165431 9.7652114 2.1635057 * 9.7324619 19 C 4.2347291 9.7646862 4.0164406 9.7312907 2.1631950 * 20 H 4.6713426 6.0085099 5.5409478 2.8182219 * 6.8386896 21 H 0.0000000 5.5416107 6.0081752 6.8385318 2.8182152 * 22 CL 5.5416107 0.0000000 10.5731007 5.6593990 8.2260109 23 CL 6.0081752 10.5731007 0.0000000 8.2254544 5.6597570 24 H 6.8385318 5.6593990 8.2254544 0.0000000 9.3592924 25 H 2.8182152 * 8.2260109 5.6597570 9.3592924 0.0000000 26 H 7.4951831 2.8449035 * 11.3556289 4.3192930 10.3100186 27 H 5.9903682 11.3556190 2.8442983 * 10.3090616 4.3197925 28 H 8.0426012 4.8568187 10.5426221 2.4811353 * 10.7930759 29 H 5.0066763 10.5423829 4.8564404 10.7920238 2.4807975 * 30 O 2.2591430 * 3.2851864 7.6681294 5.6971504 5.0038258 26 H 27 H 28 H 29 H 30 O 1 O 8.1273276 5.3672116 7.2645059 6.3070026 5.2357728 2 N 5.2316688 7.7910504 4.6194923 8.0262709 3.4970174 3 N 7.7909398 5.2318909 8.0261557 4.6196169 2.8972823 * 4 C 5.6993930 7.0417326 5.6212525 6.9397274 2.4071530 * 5 C 7.0420073 5.6991286 6.9398894 5.6211360 2.9715293 * 6 C 3.3929687 9.3579159 3.8614743 9.0476771 2.4602611 * 7 C 9.3588256 3.3920149 9.0489232 3.8600872 5.0582184 8 C 3.8633967 9.1223616 3.3634834 9.1934686 3.5333810 9 C 9.1221429 3.8641246 9.1935304 3.3634652 4.2669325 10 C 4.7632961 8.1351397 5.3072377 7.6414046 1.2218707 * 11 C 8.1362008 4.7618729 7.6428266 5.3057111 4.4642756 12 C 2.1444829 * 10.7114367 3.3843444 10.2746306 3.2445657 13 C 10.7115985 2.1442243 * 10.2749369 3.3840942 6.4311270 14 C 3.4230955 10.2692919 2.1394348 * 10.5018473 4.8259728 15 C 10.2695011 3.4235823 10.5021602 2.1393173 * 5.1420448 16 C 1.0823066 * 11.7084441 2.1418790 * 11.4612391 4.6015604 17 C 11.7083870 1.0827206 * 11.4614083 2.1411799 * 7.0450607 18 C 2.1635535 * 11.4916782 1.0842103 * 11.5435547 5.2241407 19 C 11.4913917 2.1642807 * 11.5433770 1.0842619 * 6.4804043 20 H 5.9908205 7.4941790 5.0075976 8.0415904 4.4165521 21 H 7.4951831 5.9903682 8.0426012 5.0066763 2.2591430 * 22 CL 2.8449035 * 11.3556190 4.8568187 10.5423829 3.2851864 23 CL 11.3556289 2.8442983 * 10.5426221 4.8564404 7.6681294 24 H 4.3192930 10.3090616 2.4811353 * 10.7920238 5.6971504 25 H 10.3100186 4.3197925 10.7930759 2.4807975 * 5.0038258 26 H 0.0000000 12.7394431 2.4733809 * 12.4041936 5.3659867 27 H 12.7394431 0.0000000 12.4042103 2.4737166 * 8.1272690 28 H 2.4733809 * 12.4042103 0.0000000 12.5567483 6.3050778 29 H 12.4041936 2.4737166 * 12.5567483 0.0000000 7.2649787 30 O 5.3659867 8.1272690 6.3050778 7.2649787 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 44269.8 ( 737.8 MIN) TOTAL WALL CLOCK TIME= 44269.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.06 TOTAL CPU TIME= 44270.8 ( 737.8 MIN) TOTAL WALL CLOCK TIME= 44270.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5334412110 -1794.5334412110 0.022135913 0.003721407 1562558485 57209093 2 1 0 -1794.5339210570 -0.0004798459 0.005627429 0.001539357 1562564256 57208805 3 2 0 -1794.5338342091 0.0000868479 0.004053542 0.003555203 1562570696 57207571 4 3 0 -1794.5339541069 -0.0001198978 0.000508712 0.000272607 1562565337 57208474 5 4 0 -1794.5339552868 -0.0000011799 0.000176453 0.000192875 1562565489 57208490 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333683957 0.0005868911 0.018082077 0.003647129 1562565389 57208473 7 6 0 -1794.5334677089 -0.0000993132 0.001206302 0.000391392 1562557472 57209514 8 7 0 -1794.5334637089 0.0000040000 0.000743920 0.000665888 1562557662 57209432 9 8 0 -1794.5334707173 -0.0000070084 0.000202464 0.000339302 1562557422 57209471 10 9 0 -1794.5334714508 -0.0000007336 0.000069831 0.000128841 1562557340 57209447 11 10 0 -1794.5334715790 -0.0000001281 0.000023622 0.000018692 1562557488 57209440 12 11 0 -1794.5334715885 -0.0000000095 0.000013068 0.000006573 1562557418 57209448 13 12 0 -1794.5334715892 -0.0000000007 0.000004704 0.000003717 1562557412 57209449 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 932.5 SECONDS ( 71.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.3, LAST ITERATION= 81.0 TIME TO SOLVE SCF EQUATIONS= 14.2 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334715892 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7715437864 TOTAL ELECTRON NUMBER = 167.9988976236 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 950.58 TOTAL CPU TIME= 45221.4 ( 753.7 MIN) TOTAL WALL CLOCK TIME= 45221.4 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.99 TOTAL CPU TIME= 45222.4 ( 753.7 MIN) TOTAL WALL CLOCK TIME= 45222.4 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 145.25 TOTAL CPU TIME= 45367.6 ( 756.1 MIN) TOTAL WALL CLOCK TIME= 45367.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 86.47 TOTAL CPU TIME= 45454.1 ( 757.6 MIN) TOTAL WALL CLOCK TIME= 45454.1 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 37 ENERGY= -1794.5334716 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0002158 0.0026710 0.0005147 2 N 7.0 0.0015249 -0.0012257 -0.0005004 3 N 7.0 -0.0015226 0.0017083 0.0006301 4 C 6.0 -0.0002940 0.0019664 0.0006786 5 C 6.0 0.0005940 -0.0020984 0.0001340 6 C 6.0 -0.0003460 0.0002719 -0.0002118 7 C 6.0 -0.0005470 -0.0009008 0.0015060 8 C 6.0 -0.0006195 0.0002587 0.0005468 9 C 6.0 0.0009862 -0.0003595 -0.0018926 10 C 6.0 -0.0006170 -0.0022362 -0.0009884 11 C 6.0 -0.0001304 -0.0020168 -0.0013475 12 C 6.0 0.0005957 -0.0002234 -0.0000472 13 C 6.0 -0.0002030 0.0005562 0.0003434 14 C 6.0 0.0003455 0.0002174 0.0008035 15 C 6.0 -0.0007555 0.0001625 0.0009137 16 C 6.0 0.0000030 0.0005723 0.0009241 17 C 6.0 0.0003179 -0.0011967 -0.0005622 18 C 6.0 -0.0004953 -0.0008227 -0.0015047 19 C 6.0 0.0008498 0.0010081 0.0001807 20 H 1.0 -0.0004508 0.0003481 -0.0000499 21 H 1.0 0.0004534 -0.0005409 0.0000525 22 CL 17.0 -0.0000174 0.0000278 0.0000020 23 CL 17.0 -0.0000066 0.0000016 -0.0001018 24 H 1.0 -0.0001817 0.0001767 -0.0001232 25 H 1.0 0.0002237 -0.0003594 0.0000032 26 H 1.0 0.0002872 -0.0002360 0.0000131 27 H 1.0 -0.0005274 0.0004282 -0.0000115 28 H 1.0 -0.0001830 -0.0000179 0.0001856 29 H 1.0 0.0001216 0.0000390 -0.0001849 30 O 8.0 0.0003785 0.0018201 0.0000943 MAXIMUM GRADIENT = 0.0026710 RMS GRADIENT = 0.0008436 NSERCH: 37 E= -1794.5334715892 GRAD. MAX= 0.0026710 R.M.S.= 0.0008436 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001442575 PREDICTED ENERGY CHANGE WAS -0.0002788639 RATIO= 0.517 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 122.958984 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02916630 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 38 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6910682689 1.9952969901 0.0141879967 N 7.0 1.1531520913 1.4581459819 -0.0075642966 N 7.0 -1.1532971032 -1.4596579670 0.0118381515 C 6.0 0.6569091544 0.1728603339 -0.0063574614 C 6.0 -0.6571982555 -0.1739863277 0.0027952628 C 6.0 2.9941620025 0.0932451180 -0.0056330632 C 6.0 -2.9930831439 -0.0926719116 0.0142419529 C 6.0 2.5376449198 1.4349707221 -0.0089187598 C 6.0 -2.5376151696 -1.4347902376 0.0148846141 C 6.0 1.8062571487 -0.7795786997 -0.0156661328 C 6.0 -1.8048216845 0.7819150663 0.0123267329 C 6.0 4.3668453124 -0.1547291325 -0.0028379207 C 6.0 -4.3667666209 0.1554514225 -0.0062246831 C 6.0 3.4225359143 2.5107798249 -0.0048945666 C 6.0 -3.4236387183 -2.5095494484 0.0044798245 C 6.0 5.2655144572 0.9070354730 0.0046354913 C 6.0 -5.2657151316 -0.9062880957 -0.0054760093 C 6.0 4.7846884013 2.2213970615 0.0070485663 C 6.0 -4.7858526086 -2.2207491598 0.0022540692 H 1.0 0.5513006082 2.2695671457 0.0022335672 H 1.0 -0.5493199693 -2.2692565860 -0.0004009887 CL 17.0 4.9738726764 -1.7925822631 0.0019290548 CL 17.0 -4.9738340438 1.7930058244 -0.0009416417 H 1.0 3.0658905722 3.5334372073 -0.0031411402 H 1.0 -3.0679773555 -3.5324231293 0.0188368962 H 1.0 6.3287812063 0.7087213928 0.0139166433 H 1.0 -6.3298758460 -0.7100673557 -0.0215249180 H 1.0 5.4996979850 3.0371698701 -0.0021175303 H 1.0 -5.4998021812 -3.0374498974 -0.0095748092 O 8.0 1.6937836515 -1.9992192237 -0.0241749017 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8945801 * 3.4965579 2.9723216 * 2.4030828 * 2 N 2.8945801 * 0.0000000 3.7193634 1.3777582 * 2.4374847 * 3 N 3.4965579 3.7193634 0.0000000 2.4376821 * 1.3780956 * 4 C 2.9723216 * 1.3777582 * 2.4376821 * 0.0000000 1.3591411 * 5 C 2.4030828 * 2.4374847 * 1.3780956 * 1.3591411 * 0.0000000 6 C 5.0566369 2.2917844 * 4.4286827 2.3386086 * 3.6611358 7 C 2.4606619 * 4.4268249 2.2920448 * 3.6596961 2.3373278 * 8 C 4.2657373 1.3846874 * 4.6906672 2.2649716 * 3.5771361 9 C 3.5330073 4.6894932 1.3845448 * 3.5763078 2.2640098 * 10 C 4.4645393 2.3310992 * 3.0368118 1.4927249 * 2.5368673 * 11 C 1.2187038 * 3.0343521 2.3343381 * 2.5360236 * 1.4936124 * 12 C 6.4281583 3.5957214 5.6723035 3.7243729 5.0240836 13 C 3.2472773 5.6715534 3.5965665 5.0237059 3.7241788 14 C 5.1395559 2.5016291 * 6.0582922 3.6214032 4.8838775 15 C 4.8265449 6.0572078 2.5013551 * 4.8832684 3.6205042 16 C 7.0411965 4.1491440 6.8412303 4.6667308 6.0205596 17 C 4.6040941 6.8404977 4.1495180 6.0201363 4.6663435 18 C 6.4797065 3.7109058 6.9864054 4.6081714 5.9457556 19 C 5.2299979 6.9861393 3.7114433 5.9458470 4.6081477 20 H 2.2591116 * 1.0103096 * 4.1003494 2.0993824 * 2.7260637 * 21 H 4.4147728 4.0978034 1.0101426 * 2.7237766 * 2.0980480 * 22 CL 7.6661344 5.0164958 6.1362160 4.7433329 5.8590796 23 CL 3.2890275 6.1361335 5.0176177 5.8591953 4.7436712 24 H 4.9994833 2.8223079 * 6.5370306 4.1348130 5.2541807 25 H 5.6966297 6.5363913 2.8217734 * 5.2540023 4.1341518 26 H 8.1223927 5.2296496 7.7899531 5.6971651 7.0415343 27 H 5.3701776 7.7908312 5.2306755 7.0423686 5.6980036 28 H 7.2658712 4.6244791 8.0301930 5.6264457 6.9439844 29 H 6.3115418 8.0294574 4.6240666 6.9434283 5.6258679 30 O 5.2359196 3.4994189 2.8979807 * 2.4069391 * 2.9764607 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0566369 2.4606619 * 4.2657373 3.5330073 4.4645393 2 N 2.2917844 * 4.4268249 1.3846874 * 4.6894932 2.3310992 * 3 N 4.4286827 2.2920448 * 4.6906672 1.3845448 * 3.0368118 4 C 2.3386086 * 3.6596961 2.2649716 * 3.5763078 1.4927249 * 5 C 3.6611358 2.3373278 * 3.5771361 2.2640098 * 2.5368673 * 6 C 0.0000000 5.9901640 1.4172672 * 5.7389783 1.4741235 * 7 C 5.9901640 0.0000000 5.7378725 1.4172978 * 4.8483402 8 C 1.4172672 * 5.7378725 0.0000000 5.8304682 2.3322098 * 9 C 5.7389783 1.4172978 * 5.8304682 0.0000000 4.3931153 10 C 1.4741235 * 4.8483402 2.3322098 * 4.3931153 0.0000000 11 C 4.8481783 1.4754224 * 4.3913494 2.3346895 * 3.9343280 12 C 1.3949045 * 7.3602099 2.4234597 * 7.0221396 2.6357567 * 13 C 7.3611915 1.3960625 * 7.0219709 2.4238624 * 6.2434440 14 C 2.4551943 * 6.9237631 1.3929873 * 7.1478189 3.6659149 15 C 6.9255186 2.4549482 * 7.1481691 1.3929298 * 5.5086310 16 C 2.4127582 * 8.3188906 2.7785197 * 8.1469678 3.8485764 17 C 8.3201344 2.4139628 * 8.1470199 2.7788952 * 7.0731147 18 C 2.7812185 * 8.1147210 2.3807406 * 8.1843690 4.2281703 19 C 8.1168503 2.7826029 * 8.1852324 2.3816932 * 6.7478296 20 H 3.2716985 4.2594570 2.1545856 * 4.8232587 3.2973515 21 H 4.2588386 3.2725699 4.8219005 2.1563593 * 2.7871342 * 22 CL 2.7341647 * 8.1463017 4.0438128 7.5200155 3.3256990 23 CL 8.1472799 2.7348465 * 7.5200112 4.0440178 7.2517615 24 H 3.4409407 7.0611707 2.1639405 * 7.4888507 4.4932104 25 H 7.0636819 3.4405695 7.4899114 2.1636459 * 5.5979911 26 H 3.3909996 9.3562485 3.8601391 9.1218215 4.7612116 27 H 9.3585921 3.3936178 9.1232819 3.8610607 8.1364320 28 H 3.8658008 9.0511606 3.3676174 9.1976692 5.3112389 29 H 9.0525518 3.8672891 9.1979945 3.3680362 7.6469943 30 O 2.4636832 * 5.0599525 3.5363816 4.2690563 1.2248452 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2187038 * 6.4281583 3.2472773 5.1395559 4.8265449 2 N 3.0343521 3.5957214 5.6715534 2.5016291 * 6.0572078 3 N 2.3343381 * 5.6723035 3.5965665 6.0582922 2.5013551 * 4 C 2.5360236 * 3.7243729 5.0237059 3.6214032 4.8832684 5 C 1.4936124 * 5.0240836 3.7241788 4.8838775 3.6205042 6 C 4.8481783 1.3949045 * 7.3611915 2.4551943 * 6.9255186 7 C 1.4754224 * 7.3602099 1.3960625 * 6.9237631 2.4549482 * 8 C 4.3913494 2.4234597 * 7.0219709 1.3929873 * 7.1481691 9 C 2.3346895 * 7.0221396 2.4238624 * 7.1478189 1.3929298 * 10 C 3.9343280 2.6357567 * 6.2434440 3.6659149 5.5086310 11 C 0.0000000 6.2423558 2.6374917 * 5.5058639 3.6680197 12 C 6.2423558 0.0000000 8.7391190 2.8278371 * 8.1386039 13 C 2.6374917 * 8.7391190 0.0000000 8.1376168 2.8269833 * 14 C 5.5058639 2.8278371 * 8.1376168 0.0000000 8.4896349 15 C 3.6680197 8.1386039 2.8269833 * 8.4896349 0.0000000 16 C 7.0714473 1.3910450 * 9.6615648 2.4430834 * 9.3367251 17 C 3.8507311 9.6618357 1.3911865 * 9.3360623 2.4420875 * 18 C 6.7449077 2.4126057 * 9.3817608 1.3926035 * 9.4740960 19 C 4.2311511 9.3829816 2.4128892 * 9.4744425 1.3924932 * 20 H 2.7864893 * 4.5205773 5.3532179 2.8813585 * 6.2161164 21 H 3.2994083 5.3516272 4.5224044 6.2148538 2.8843496 * 22 CL 7.2511269 1.7467306 * 9.5416164 4.5744527 8.4280630 23 CL 3.3264275 9.5415914 1.7464659 * 8.4269949 4.5733048 24 H 5.5941891 3.9108892 8.1642630 1.0830638 * 8.8674538 25 H 4.4954553 8.1661420 3.9099745 8.8683498 1.0830382 * 26 H 8.1339324 2.1435998 * 10.7098673 3.4196535 10.2697152 27 H 4.7647951 10.7111434 2.1454964 * 10.2705242 3.4183368 28 H 7.6447623 3.3869714 10.2786887 2.1428244 * 10.5067634 29 H 5.3142177 10.2791467 3.3879787 10.5067118 2.1422724 * 30 O 4.4694831 3.2477465 6.4322000 4.8300153 5.1428854 16 C 17 C 18 C 19 C 20 H 1 O 7.0411965 4.6040941 6.4797065 5.2299979 2.2591116 * 2 N 4.1491440 6.8404977 3.7109058 6.9861393 1.0103096 * 3 N 6.8412303 4.1495180 6.9864054 3.7114433 4.1003494 4 C 4.6667308 6.0201363 4.6081714 5.9458470 2.0993824 * 5 C 6.0205596 4.6663435 5.9457556 4.6081477 2.7260637 * 6 C 2.4127582 * 8.3201344 2.7812185 * 8.1168503 3.2716985 7 C 8.3188906 2.4139628 * 8.1147210 2.7826029 * 4.2594570 8 C 2.7785197 * 8.1470199 2.3807406 * 8.1852324 2.1545856 * 9 C 8.1469678 2.7788952 * 8.1843690 2.3816932 * 4.8232587 10 C 3.8485764 7.0731147 4.2281703 6.7478296 3.2973515 11 C 7.0714473 3.8507311 6.7449077 4.2311511 2.7864893 * 12 C 1.3910450 * 9.6618357 2.4126057 * 9.3829816 4.5205773 13 C 9.6615648 1.3911865 * 9.3817608 2.4128892 * 5.3532179 14 C 2.4430834 * 9.3360623 1.3926035 * 9.4744425 2.8813585 * 15 C 9.3367251 2.4420875 * 9.4740960 1.3924932 * 6.2161164 16 C 0.0000000 10.6862080 1.3995520 * 10.5267764 4.9071693 17 C 10.6862080 0.0000000 10.5258341 1.3993340 * 6.6275024 18 C 1.3995520 * 10.5258341 0.0000000 10.5512057 4.2336646 19 C 10.5267764 1.3993340 * 10.5512057 0.0000000 6.9748222 20 H 4.9071693 6.6275024 4.2336646 6.9748222 0.0000000 21 H 6.6257947 4.9093882 6.9726373 4.2368112 4.6703633 22 CL 2.7153265 * 10.2778758 4.0184384 9.7691128 6.0050147 23 CL 10.2776083 2.7150327 * 9.7679242 4.0181558 5.5456500 24 H 3.4258418 9.4407002 2.1623643 * 9.7345036 2.8143488 * 25 H 9.4422497 3.4245040 9.7350370 2.1614484 * 6.8383141 26 H 1.0816426 * 11.7064502 2.1615868 * 11.4942167 5.9846185 27 H 11.7076378 1.0822191 * 11.4946874 2.1602622 * 7.4986249 28 H 2.1429793 * 11.4649462 1.0848078 * 11.5515489 5.0075812 29 H 11.4652174 2.1439832 * 11.5510387 1.0848336 * 8.0486281 30 O 4.6048244 7.0448188 5.2314691 6.4834759 4.4191065 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4147728 7.6661344 3.2890275 4.9994833 5.6966297 2 N 4.0978034 5.0164958 6.1361335 2.8223079 * 6.5363913 3 N 1.0101426 * 6.1362160 5.0176177 6.5370306 2.8217734 * 4 C 2.7237766 * 4.7433329 5.8591953 4.1348130 5.2540023 5 C 2.0980480 * 5.8590796 4.7436712 5.2541807 4.1341518 6 C 4.2588386 2.7341647 * 8.1472799 3.4409407 7.0636819 7 C 3.2725699 8.1463017 2.7348465 * 7.0611707 3.4405695 8 C 4.8219005 4.0438128 7.5200112 2.1639405 * 7.4899114 9 C 2.1563593 * 7.5200155 4.0440178 7.4888507 2.1636459 * 10 C 2.7871342 * 3.3256990 7.2517615 4.4932104 5.5979911 11 C 3.2994083 7.2511269 3.3264275 5.5941891 4.4954553 12 C 5.3516272 1.7467306 * 9.5415914 3.9108892 8.1661420 13 C 4.5224044 9.5416164 1.7464659 * 8.1642630 3.9099745 14 C 6.2148538 4.5744527 8.4269949 1.0830638 * 8.8683498 15 C 2.8843496 * 8.4280630 4.5733048 8.8674538 1.0830382 * 16 C 6.6257947 2.7153265 * 10.2776083 3.4258418 9.4422497 17 C 4.9093882 10.2778758 2.7150327 * 9.4407002 3.4245040 18 C 6.9726373 4.0184384 9.7679242 2.1623643 * 9.7350370 19 C 4.2368112 9.7691128 4.0181558 9.7345036 2.1614484 * 20 H 4.6703633 6.0050147 5.5456500 2.8143488 * 6.8383141 21 H 0.0000000 5.5437245 6.0065215 6.8367397 2.8177287 * 22 CL 5.5437245 0.0000000 10.5741817 5.6574645 8.2279210 23 CL 6.0065215 10.5741817 0.0000000 8.2259515 5.6562244 24 H 6.8367397 5.6574645 8.2259515 0.0000000 9.3568799 25 H 2.8177287 * 8.2279210 5.6562244 9.3568799 0.0000000 26 H 7.4951207 2.8447216 * 11.3545147 4.3157578 10.3095297 27 H 5.9871816 11.3554885 2.8468664 * 10.3096118 4.3136183 28 H 8.0466628 4.8582934 10.5471711 2.4838883 * 10.7965296 29 H 5.0097384 10.5474022 4.8590143 10.7957256 2.4818497 * 30 O 2.2594245 * 3.2866950 7.6706347 5.7002989 5.0026925 26 H 27 H 28 H 29 H 30 O 1 O 8.1223927 5.3701776 7.2658712 6.3115418 5.2359196 2 N 5.2296496 7.7908312 4.6244791 8.0294574 3.4994189 3 N 7.7899531 5.2306755 8.0301930 4.6240666 2.8979807 * 4 C 5.6971651 7.0423686 5.6264457 6.9434283 2.4069391 * 5 C 7.0415343 5.6980036 6.9439844 5.6258679 2.9764607 * 6 C 3.3909996 9.3585921 3.8658008 9.0525518 2.4636832 * 7 C 9.3562485 3.3936178 9.0511606 3.8672891 5.0599525 8 C 3.8601391 9.1232819 3.3676174 9.1979945 3.5363816 9 C 9.1218215 3.8610607 9.1976692 3.3680362 4.2690563 10 C 4.7612116 8.1364320 5.3112389 7.6469943 1.2248452 * 11 C 8.1339324 4.7647951 7.6447623 5.3142177 4.4694831 12 C 2.1435998 * 10.7111434 3.3869714 10.2791467 3.2477465 13 C 10.7098673 2.1454964 * 10.2786887 3.3879787 6.4322000 14 C 3.4196535 10.2705242 2.1428244 * 10.5067118 4.8300153 15 C 10.2697152 3.4183368 10.5067634 2.1422724 * 5.1428854 16 C 1.0816426 * 11.7076378 2.1429793 * 11.4652174 4.6048244 17 C 11.7064502 1.0822191 * 11.4649462 2.1439832 * 7.0448188 18 C 2.1615868 * 11.4946874 1.0848078 * 11.5510387 5.2314691 19 C 11.4942167 2.1602622 * 11.5515489 1.0848336 * 6.4834759 20 H 5.9846185 7.4986249 5.0075812 8.0486281 4.4191065 21 H 7.4951207 5.9871816 8.0466628 5.0097384 2.2594245 * 22 CL 2.8447216 * 11.3554885 4.8582934 10.5474022 3.2866950 23 CL 11.3545147 2.8468664 * 10.5471711 4.8590143 7.6706347 24 H 4.3157578 10.3096118 2.4838883 * 10.7957256 5.7002989 25 H 10.3095297 4.3136183 10.7965296 2.4818497 * 5.0026925 26 H 0.0000000 12.7379675 2.4717015 * 12.4076483 5.3682023 27 H 12.7379675 0.0000000 12.4089073 2.4710068 * 8.1265633 28 H 2.4717015 * 12.4089073 0.0000000 12.5654313 6.3127399 29 H 12.4076483 2.4710068 * 12.5654313 0.0000000 7.2681368 30 O 5.3682023 8.1265633 6.3127399 7.2681368 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 45454.2 ( 757.6 MIN) TOTAL WALL CLOCK TIME= 45454.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.11 TOTAL CPU TIME= 45455.3 ( 757.6 MIN) TOTAL WALL CLOCK TIME= 45455.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5334041139 -1794.5334041139 0.018771847 0.003471571 1561920908 57212228 2 1 0 -1794.5338488344 -0.0004447205 0.003328305 0.001267129 1561927130 57211620 3 2 0 -1794.5338011282 0.0000477062 0.002522480 0.003095120 1561927315 57211431 4 3 0 -1794.5338674788 -0.0000663506 0.000521068 0.000434686 1561927077 57211635 5 4 0 -1794.5338690659 -0.0000015871 0.000161495 0.000166355 1561927215 57211580 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333082513 0.0005608146 0.018235991 0.003473363 1561927338 57211564 7 6 0 -1794.5334076740 -0.0000994227 0.001137319 0.000345024 1561918600 57212560 8 7 0 -1794.5334033863 0.0000042877 0.000769535 0.000626080 1561919299 57212481 9 8 0 -1794.5334107683 -0.0000073820 0.000207117 0.000315183 1561918918 57212526 10 9 0 -1794.5334114537 -0.0000006855 0.000073056 0.000134236 1561919001 57212514 11 10 0 -1794.5334115894 -0.0000001356 0.000025792 0.000022084 1561919043 57212517 12 11 0 -1794.5334116022 -0.0000000129 0.000010650 0.000007303 1561919016 57212518 13 12 0 -1794.5334116031 -0.0000000009 0.000003591 0.000003388 1561919011 57212521 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 936.6 SECONDS ( 72.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 58.6, LAST ITERATION= 81.3 TIME TO SOLVE SCF EQUATIONS= 14.0 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334116031 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7723369281 TOTAL ELECTRON NUMBER = 167.9988670977 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 954.40 TOTAL CPU TIME= 46409.7 ( 773.5 MIN) TOTAL WALL CLOCK TIME= 46409.7 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.99 TOTAL CPU TIME= 46410.7 ( 773.5 MIN) TOTAL WALL CLOCK TIME= 46410.7 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 147.05 TOTAL CPU TIME= 46557.8 ( 776.0 MIN) TOTAL WALL CLOCK TIME= 46557.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 89.62 TOTAL CPU TIME= 46647.4 ( 777.5 MIN) TOTAL WALL CLOCK TIME= 46647.4 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 38 ENERGY= -1794.5334116 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000577 -0.0061504 -0.0000026 2 N 7.0 -0.0010274 0.0000057 0.0003355 3 N 7.0 0.0007041 -0.0013818 0.0000597 4 C 6.0 0.0006981 -0.0004375 0.0003319 5 C 6.0 -0.0014124 0.0009003 -0.0007240 6 C 6.0 0.0005449 0.0003020 0.0012553 7 C 6.0 0.0007864 -0.0004626 0.0010512 8 C 6.0 0.0000627 -0.0004504 -0.0009561 9 C 6.0 0.0002802 0.0003393 0.0011393 10 C 6.0 0.0005608 0.0017744 -0.0009922 11 C 6.0 0.0003372 0.0070298 0.0003128 12 C 6.0 -0.0004130 -0.0001180 -0.0005762 13 C 6.0 -0.0003607 0.0005293 -0.0024002 14 C 6.0 0.0002598 0.0001897 -0.0006908 15 C 6.0 -0.0003544 0.0001627 -0.0020644 16 C 6.0 -0.0004709 0.0003527 -0.0005082 17 C 6.0 0.0010843 -0.0002823 0.0009716 18 C 6.0 0.0003294 0.0002033 0.0019207 19 C 6.0 -0.0007362 -0.0002836 0.0014462 20 H 1.0 0.0005035 -0.0002209 0.0000407 21 H 1.0 -0.0004820 0.0005996 -0.0000083 22 CL 17.0 -0.0001430 0.0000143 0.0001402 23 CL 17.0 0.0001492 -0.0001780 0.0004919 24 H 1.0 0.0001020 -0.0001335 0.0002069 25 H 1.0 -0.0002017 0.0001578 0.0006889 26 H 1.0 -0.0001923 0.0000262 0.0002370 27 H 1.0 -0.0002303 -0.0002663 -0.0003542 28 H 1.0 0.0003110 0.0002243 -0.0008296 29 H 1.0 -0.0002249 -0.0003626 -0.0005319 30 O 8.0 -0.0004070 -0.0020836 0.0000087 MAXIMUM GRADIENT = 0.0070298 RMS GRADIENT = 0.0012254 NSERCH: 38 E= -1794.5334116031 GRAD. MAX= 0.0070298 R.M.S.= 0.0012254 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000599861 PREDICTED ENERGY CHANGE WAS -0.0001418168 RATIO= -0.423 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 133.552240 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04001064 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 39 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6943013842 1.9947562617 0.0133470608 N 7.0 1.1513954931 1.4592919655 -0.0077546266 N 7.0 -1.1517872315 -1.4598907848 0.0088074968 C 6.0 0.6566490242 0.1725384753 -0.0091362540 C 6.0 -0.6567233006 -0.1732341957 0.0089647910 C 6.0 2.9937419344 0.0938696501 -0.0086681250 C 6.0 -2.9925506202 -0.0932302844 0.0052375908 C 6.0 2.5365571878 1.4357269410 -0.0076947090 C 6.0 -2.5371742442 -1.4356236707 0.0144191734 C 6.0 1.8065580427 -0.7781274518 -0.0152069719 C 6.0 -1.8056060274 0.7793293221 0.0134988333 C 6.0 4.3663272184 -0.1552781668 0.0017612516 C 6.0 -4.3658417520 0.1551974748 0.0062897024 C 6.0 3.4220176163 2.5100832302 -0.0028334089 C 6.0 -3.4220234929 -2.5104994089 0.0144929225 C 6.0 5.2662375161 0.9053693335 0.0029232975 C 6.0 -5.2663009163 -0.9045999123 -0.0095200235 C 6.0 4.7842313638 2.2199303535 0.0013016849 C 6.0 -4.7842206726 -2.2196447684 -0.0066788456 H 1.0 0.5473121934 2.2689218523 0.0024818088 H 1.0 -0.5484287487 -2.2699394339 -0.0005669085 CL 17.0 4.9752563519 -1.7927583566 0.0009214910 CL 17.0 -4.9743142644 1.7929981139 -0.0033576916 H 1.0 3.0663524786 3.5330727434 -0.0038496279 H 1.0 -3.0654092012 -3.5329147996 0.0158437228 H 1.0 6.3297141894 0.7092207604 0.0148137105 H 1.0 -6.3294512754 -0.7079787698 -0.0205144248 H 1.0 5.4987670899 3.0352940127 0.0008530660 H 1.0 -5.4993321874 -3.0344112400 -0.0065788823 O 8.0 1.6935176198 -1.9974692470 -0.0234371044 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8957137 * 3.4969885 2.9745506 * 2.4034912 * 2 N 2.8957137 * 0.0000000 3.7184073 1.3785900 * 2.4361270 * 3 N 3.4969885 3.7184073 0.0000000 2.4363064 * 1.3786129 * 4 C 2.9745506 * 1.3785900 * 2.4363064 * 0.0000000 1.3582464 * 5 C 2.4034912 * 2.4361270 * 1.3786129 * 1.3582464 * 0.0000000 6 C 5.0588146 2.2931680 * 4.4271762 2.3384166 * 3.6602666 7 C 2.4586998 * 4.4252439 2.2926368 * 3.6588930 2.3372000 * 8 C 4.2676833 1.3853621 * 4.6892173 2.2648845 * 3.5757620 9 C 3.5324131 4.6889844 1.3856109 * 3.5759261 2.2648957 * 10 C 4.4660627 2.3313814 * 3.0359817 1.4920098 * 2.5365794 * 11 C 1.2205128 * 3.0342477 2.3327254 * 2.5360220 * 1.4924240 * 12 C 6.4307077 3.5975983 5.6702426 3.7241502 5.0230878 13 C 3.2436329 5.6692827 3.5970353 5.0225444 3.7236319 14 C 5.1422314 2.5019815 * 6.0564445 3.6209693 4.8822596 15 C 4.8251791 6.0560631 2.5015562 * 4.8820918 3.6207353 16 C 7.0452803 4.1519717 6.8399950 4.6674932 6.0203727 17 C 4.6006488 6.8392116 4.1518558 6.0200966 4.6672736 18 C 6.4824559 3.7116235 6.9840860 4.6074785 5.9440124 19 C 5.2258184 6.9832740 3.7110697 5.9435351 4.6069812 20 H 2.2583437 * 1.0102089 * 4.0976850 2.0992648 * 2.7228422 * 21 H 4.4159763 4.0983681 1.0101030 * 2.7235977 * 2.0995217 * 22 CL 7.6699688 5.0197429 6.1360839 4.7447721 5.8602148 23 CL 3.2862547 6.1347941 5.0192775 5.8594940 4.7442400 24 H 5.0030529 2.8227012 * 6.5362487 4.1352012 5.2533959 25 H 5.6951813 6.5348395 2.8212457 * 5.2521163 4.1339169 26 H 8.1263417 5.2324087 7.7896049 5.6984445 7.0419507 27 H 5.3656815 7.7884718 5.2320585 7.0413804 5.6979526 28 H 7.2679508 4.6242293 8.0272425 5.6250846 6.9415258 29 H 6.3064397 8.0265527 4.6239051 6.9412274 5.6247166 30 O 5.2360801 3.4990485 2.8958229 * 2.4050436 * 2.9753178 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0588146 2.4586998 * 4.2676833 3.5324131 4.4660627 2 N 2.2931680 * 4.4252439 1.3853621 * 4.6889844 2.3313814 * 3 N 4.4271762 2.2926368 * 4.6892173 1.3856109 * 3.0359817 4 C 2.3384166 * 3.6588930 2.2648845 * 3.5759261 1.4920098 * 5 C 3.6602666 2.3372000 * 3.5757620 2.2648957 * 2.5365794 * 6 C 0.0000000 5.9892319 1.4176036 * 5.7385466 1.4730334 * 7 C 5.9892319 0.0000000 5.7366289 1.4175584 * 4.8477774 8 C 1.4176036 * 5.7366289 0.0000000 5.8299137 2.3311170 * 9 C 5.7385466 1.4175584 * 5.8299137 0.0000000 4.3933119 10 C 1.4730334 * 4.8477774 2.3311170 * 4.3933119 0.0000000 11 C 4.8481014 1.4731823 * 4.3915474 2.3326401 * 3.9337291 12 C 1.3950533 * 7.3591402 2.4247567 * 7.0212376 2.6345108 * 13 C 7.3598544 1.3955809 * 7.0201896 2.4237993 * 6.2426018 14 C 2.4538831 * 6.9227157 1.3922303 * 7.1470881 3.6636310 15 C 6.9242560 2.4551421 * 7.1468789 1.3922342 * 5.5081811 16 C 2.4130691 * 8.3189415 2.7807457 * 8.1470004 3.8475800 17 C 8.3201713 2.4142243 * 8.1462708 2.7804121 * 7.0739919 18 C 2.7795838 * 8.1135113 2.3805661 * 8.1832895 4.2255368 19 C 8.1147431 2.7806226 * 8.1826360 2.3799899 * 6.7465850 20 H 3.2735294 4.2556315 2.1567135 * 4.8205660 3.2970475 21 H 4.2584777 3.2728929 4.8217375 2.1567142 * 2.7877733 * 22 CL 2.7360293 * 8.1470462 4.0460407 7.5209269 3.3272188 23 CL 8.1472072 2.7359310 * 7.5193651 4.0452399 7.2519691 24 H 3.4399729 7.0611942 2.1632284 * 7.4891782 4.4915096 25 H 7.0616909 3.4404724 7.4879892 2.1627909 * 5.5969529 26 H 3.3923324 9.3567431 3.8621701 9.1226130 4.7615173 27 H 9.3576190 3.3931526 9.1214990 3.8616127 8.1363135 28 H 3.8635759 9.0493182 3.3665079 9.1959579 5.3079986 29 H 9.0508814 3.8645360 9.1955236 3.3661465 7.6463667 30 O 2.4626205 * 5.0582787 3.5352227 4.2680039 1.2245980 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2205128 * 6.4307077 3.2436329 5.1422314 4.8251791 2 N 3.0342477 3.5975983 5.6692827 2.5019815 * 6.0560631 3 N 2.3327254 * 5.6702426 3.5970353 6.0564445 2.5015562 * 4 C 2.5360220 * 3.7241502 5.0225444 3.6209693 4.8820918 5 C 1.4924240 * 5.0230878 3.7236319 4.8822596 3.6207353 6 C 4.8481014 1.3950533 * 7.3598544 2.4538831 * 6.9242560 7 C 1.4731823 * 7.3591402 1.3955809 * 6.9227157 2.4551421 * 8 C 4.3915474 2.4247567 * 7.0201896 1.3922303 * 7.1468789 9 C 2.3326401 * 7.0212376 2.4237993 * 7.1470881 1.3922342 * 10 C 3.9337291 2.6345108 * 6.2426018 3.6636310 5.5081811 11 C 0.0000000 6.2423064 2.6352229 * 5.5067073 3.6654849 12 C 6.2423064 0.0000000 8.7376879 2.8277010 * 8.1366846 13 C 2.6352229 * 8.7376879 0.0000000 8.1361123 2.8278614 * 14 C 5.5067073 2.8277010 * 8.1361123 0.0000000 8.4880769 15 C 3.6654849 8.1366846 2.8278614 * 8.4880769 0.0000000 16 C 7.0729746 1.3909756 * 9.6612484 2.4446445 * 9.3356399 17 C 3.8487084 9.6617356 1.3907721 * 9.3352549 2.4455774 * 18 C 6.7454753 2.4116923 * 9.3801378 1.3927785 * 9.4720514 19 C 4.2268662 9.3805228 2.4114487 * 9.4716782 1.3930635 * 20 H 2.7848216 * 4.5234524 5.3485444 2.8848082 * 6.2127802 21 H 3.2982924 5.3503854 4.5226074 6.2139413 2.8836856 * 22 CL 7.2523022 1.7470366 * 9.5420477 4.5746049 8.4279087 23 CL 3.3269386 9.5416660 1.7472043 * 8.4268974 4.5749335 24 H 5.5963724 3.9107414 8.1638015 1.0830541 * 8.8670245 25 H 4.4925003 8.1632918 3.9106762 8.8659394 1.0828245 * 26 H 8.1356224 2.1453245 * 10.7098988 3.4202509 10.2695173 27 H 4.7621863 10.7100724 2.1451233 * 10.2687575 3.4210294 28 H 7.6448285 3.3855829 10.2764533 2.1421364 * 10.5041190 29 H 5.3092969 10.2771938 3.3850509 10.5039000 2.1424610 * 30 O 4.4671961 3.2462616 6.4304505 4.8276460 5.1413422 16 C 17 C 18 C 19 C 20 H 1 O 7.0452803 4.6006488 6.4824559 5.2258184 2.2583437 * 2 N 4.1519717 6.8392116 3.7116235 6.9832740 1.0102089 * 3 N 6.8399950 4.1518558 6.9840860 3.7110697 4.0976850 4 C 4.6674932 6.0200966 4.6074785 5.9435351 2.0992648 * 5 C 6.0203727 4.6672736 5.9440124 4.6069812 2.7228422 * 6 C 2.4130691 * 8.3201713 2.7795838 * 8.1147431 3.2735294 7 C 8.3189415 2.4142243 * 8.1135113 2.7806226 * 4.2556315 8 C 2.7807457 * 8.1462708 2.3805661 * 8.1826360 2.1567135 * 9 C 8.1470004 2.7804121 * 8.1832895 2.3799899 * 4.8205660 10 C 3.8475800 7.0739919 4.2255368 6.7465850 3.2970475 11 C 7.0729746 3.8487084 6.7454753 4.2268662 2.7848216 * 12 C 1.3909756 * 9.6617356 2.4116923 * 9.3805228 4.5234524 13 C 9.6612484 1.3907721 * 9.3801378 2.4114487 * 5.3485444 14 C 2.4446445 * 9.3352549 1.3927785 * 9.4716782 2.8848082 * 15 C 9.3356399 2.4455774 * 9.4720514 1.3930635 * 6.2127802 16 C 0.0000000 10.6869317 1.4001440 * 10.5250898 4.9119784 17 C 10.6869317 0.0000000 10.5250181 1.4006257 * 6.6234041 18 C 1.4001440 * 10.5250181 0.0000000 10.5482304 4.2372026 19 C 10.5250898 1.4006257 * 10.5482304 0.0000000 6.9694015 20 H 4.9119784 6.6234041 4.2372026 6.9694015 0.0000000 21 H 6.6251748 4.9114713 6.9710973 4.2360949 4.6692525 22 CL 2.7137736 * 10.2800014 4.0172330 9.7688117 6.0086553 23 CL 10.2789506 2.7133613 * 9.7678813 4.0171444 5.5421022 24 H 3.4270053 9.4406612 2.1622852 * 9.7326906 2.8184537 * 25 H 9.4400673 3.4282075 9.7320242 2.1632148 * 6.8347087 26 H 1.0814797 * 11.7077998 2.1612365 * 11.4934009 5.9890728 27 H 11.7074096 1.0812351 * 11.4929139 2.1617269 * 7.4934866 28 H 2.1425810 * 11.4634009 1.0841492 * 11.5479122 5.0104126 29 H 11.4638324 2.1425239 * 11.5481534 1.0840797 * 8.0428435 30 O 4.6034220 7.0451140 5.2287267 6.4815690 4.4177541 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4159763 7.6699688 3.2862547 5.0030529 5.6951813 2 N 4.0983681 5.0197429 6.1347941 2.8227012 * 6.5348395 3 N 1.0101030 * 6.1360839 5.0192775 6.5362487 2.8212457 * 4 C 2.7235977 * 4.7447721 5.8594940 4.1352012 5.2521163 5 C 2.0995217 * 5.8602148 4.7442400 5.2533959 4.1339169 6 C 4.2584777 2.7360293 * 8.1472072 3.4399729 7.0616909 7 C 3.2728929 8.1470462 2.7359310 * 7.0611942 3.4404724 8 C 4.8217375 4.0460407 7.5193651 2.1632284 * 7.4879892 9 C 2.1567142 * 7.5209269 4.0452399 7.4891782 2.1627909 * 10 C 2.7877733 * 3.3272188 7.2519691 4.4915096 5.5969529 11 C 3.2982924 7.2523022 3.3269386 5.5963724 4.4925003 12 C 5.3503854 1.7470366 * 9.5416660 3.9107414 8.1632918 13 C 4.5226074 9.5420477 1.7472043 * 8.1638015 3.9106762 14 C 6.2139413 4.5746049 8.4268974 1.0830541 * 8.8659394 15 C 2.8836856 * 8.4279087 4.5749335 8.8670245 1.0828245 * 16 C 6.6251748 2.7137736 * 10.2789506 3.4270053 9.4400673 17 C 4.9114713 10.2800014 2.7133613 * 9.4406612 3.4282075 18 C 6.9710973 4.0172330 9.7678813 2.1622852 * 9.7320242 19 C 4.2360949 9.7688117 4.0171444 9.7326906 2.1632148 * 20 H 4.6692525 6.0086553 5.5421022 2.8184537 * 6.8347087 21 H 0.0000000 5.5442584 6.0079890 6.8367832 2.8161262 * 22 CL 5.5442584 0.0000000 10.5759928 5.6575979 8.2268262 23 CL 6.0079890 10.5759928 0.0000000 8.2267966 5.6577059 24 H 6.8367832 5.6575979 8.2267966 0.0000000 9.3555903 25 H 2.8161262 * 8.2268262 5.6577059 9.3555903 0.0000000 26 H 7.4956309 2.8451096 * 11.3558779 4.3155554 10.3084460 27 H 5.9883504 11.3566554 2.8445696 * 10.3086335 4.3168920 28 H 8.0445063 4.8563518 10.5465042 2.4828304 * 10.7929008 29 H 5.0095806 10.5479270 4.8558764 10.7936466 2.4845502 * 30 O 2.2585585 * 3.2882076 7.6699432 5.6984168 5.0006520 26 H 27 H 28 H 29 H 30 O 1 O 8.1263417 5.3656815 7.2679508 6.3064397 5.2360801 2 N 5.2324087 7.7884718 4.6242293 8.0265527 3.4990485 3 N 7.7896049 5.2320585 8.0272425 4.6239051 2.8958229 * 4 C 5.6984445 7.0413804 5.6250846 6.9412274 2.4050436 * 5 C 7.0419507 5.6979526 6.9415258 5.6247166 2.9753178 * 6 C 3.3923324 9.3576190 3.8635759 9.0508814 2.4626205 * 7 C 9.3567431 3.3931526 9.0493182 3.8645360 5.0582787 8 C 3.8621701 9.1214990 3.3665079 9.1955236 3.5352227 9 C 9.1226130 3.8616127 9.1959579 3.3661465 4.2680039 10 C 4.7615173 8.1363135 5.3079986 7.6463667 1.2245980 * 11 C 8.1356224 4.7621863 7.6448285 5.3092969 4.4671961 12 C 2.1453245 * 10.7100724 3.3855829 10.2771938 3.2462616 13 C 10.7098988 2.1451233 * 10.2764533 3.3850509 6.4304505 14 C 3.4202509 10.2687575 2.1421364 * 10.5039000 4.8276460 15 C 10.2695173 3.4210294 10.5041190 2.1424610 * 5.1413422 16 C 1.0814797 * 11.7074096 2.1425810 * 11.4638324 4.6034220 17 C 11.7077998 1.0812351 * 11.4634009 2.1425239 * 7.0451140 18 C 2.1612365 * 11.4929139 1.0841492 * 11.5481534 5.2287267 19 C 11.4934009 2.1617269 * 11.5479122 1.0840797 * 6.4815690 20 H 5.9890728 7.4934866 5.0104126 8.0428435 4.4177541 21 H 7.4956309 5.9883504 8.0445063 5.0095806 2.2585585 * 22 CL 2.8451096 * 11.3566554 4.8563518 10.5479270 3.2882076 23 CL 11.3558779 2.8445696 * 10.5465042 4.8558764 7.6699432 24 H 4.3155554 10.3086335 2.4828304 * 10.7936466 5.6984168 25 H 10.3084460 4.3168920 10.7929008 2.4845502 * 5.0006520 26 H 0.0000000 12.7382955 2.4700779 * 12.4073195 5.3686081 27 H 12.7382955 0.0000000 12.4064216 2.4701376 * 8.1259353 28 H 2.4700779 * 12.4064216 0.0000000 12.5618297 6.3094548 29 H 12.4073195 2.4701376 * 12.5618297 0.0000000 7.2672293 30 O 5.3686081 8.1259353 6.3094548 7.2672293 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.15 TOTAL CPU TIME= 46647.5 ( 777.5 MIN) TOTAL WALL CLOCK TIME= 46647.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 46648.6 ( 777.5 MIN) TOTAL WALL CLOCK TIME= 46648.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5333518832 -1794.5333518832 0.031168341 0.003720981 1561819869 57209960 2 1 0 -1794.5338487721 -0.0004968889 0.002807107 0.000772879 1561830312 57208553 3 2 0 -1794.5338289949 0.0000197772 0.002045137 0.001746975 1561827226 57209121 4 3 0 -1794.5338605820 -0.0000315871 0.000433939 0.000321824 1561829837 57208639 5 4 0 -1794.5338616449 -0.0000010630 0.000103240 0.000083401 1561829397 57208735 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333473835 0.0005142614 0.018383951 0.003703453 1561829597 57208705 7 6 0 -1794.5334474020 -0.0001000185 0.001055996 0.000316720 1561820936 57209697 8 7 0 -1794.5334455617 0.0000018402 0.000699352 0.000404181 1561821756 57209629 9 8 0 -1794.5334504613 -0.0000048995 0.000144201 0.000162669 1561821815 57209616 10 9 0 -1794.5334506407 -0.0000001794 0.000073855 0.000138913 1561821519 57209636 11 10 0 -1794.5334507890 -0.0000001483 0.000019800 0.000033467 1561821668 57209641 12 11 0 -1794.5334508014 -0.0000000124 0.000008732 0.000006607 1561821626 57209639 13 12 0 -1794.5334508022 -0.0000000008 0.000003466 0.000002561 1561821617 57209643 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 943.1 SECONDS ( 72.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 55.7, LAST ITERATION= 83.9 TIME TO SOLVE SCF EQUATIONS= 14.2 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5334508022 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7725963741 TOTAL ELECTRON NUMBER = 167.9988688841 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 961.26 TOTAL CPU TIME= 47609.8 ( 793.5 MIN) TOTAL WALL CLOCK TIME= 47609.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 47610.9 ( 793.5 MIN) TOTAL WALL CLOCK TIME= 47610.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 144.73 TOTAL CPU TIME= 47755.7 ( 795.9 MIN) TOTAL WALL CLOCK TIME= 47755.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 90.33 TOTAL CPU TIME= 47846.0 ( 797.4 MIN) TOTAL WALL CLOCK TIME= 47846.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 39 ENERGY= -1794.5334508 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0001909 -0.0040327 -0.0002994 2 N 7.0 -0.0016535 0.0010923 0.0002537 3 N 7.0 0.0017737 -0.0014973 -0.0007532 4 C 6.0 0.0001334 -0.0020721 -0.0007127 5 C 6.0 -0.0007128 0.0023433 0.0005958 6 C 6.0 0.0004867 0.0000863 -0.0002354 7 C 6.0 0.0008137 0.0005081 -0.0021540 8 C 6.0 0.0004711 -0.0001884 -0.0004206 9 C 6.0 -0.0009787 0.0000220 0.0013273 10 C 6.0 0.0009510 0.0021019 0.0000663 11 C 6.0 -0.0000816 0.0034385 0.0010681 12 C 6.0 -0.0008140 -0.0000437 0.0010296 13 C 6.0 0.0003529 -0.0003096 0.0019141 14 C 6.0 -0.0001630 -0.0002493 0.0002423 15 C 6.0 0.0005281 -0.0003364 0.0011561 16 C 6.0 0.0003025 -0.0005769 -0.0008410 17 C 6.0 -0.0007831 0.0010921 -0.0004779 18 C 6.0 0.0003835 0.0006801 0.0002425 19 C 6.0 -0.0003184 -0.0007898 -0.0015935 20 H 1.0 0.0004119 -0.0004688 0.0000379 21 H 1.0 -0.0006084 0.0004825 -0.0000785 22 CL 17.0 0.0001557 0.0000222 -0.0001746 23 CL 17.0 -0.0001077 -0.0000809 -0.0003140 24 H 1.0 0.0000744 -0.0001554 -0.0000325 25 H 1.0 -0.0000221 0.0003096 -0.0002257 26 H 1.0 -0.0002067 0.0002630 0.0003441 27 H 1.0 0.0003494 -0.0002616 -0.0000588 28 H 1.0 0.0000249 -0.0001263 -0.0001901 29 H 1.0 -0.0000171 0.0002024 0.0004886 30 O 8.0 -0.0005550 -0.0014552 -0.0002044 MAXIMUM GRADIENT = 0.0040327 RMS GRADIENT = 0.0009660 NSERCH: 39 E= -1794.5334508022 GRAD. MAX= 0.0040327 R.M.S.= 0.0009660 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000391991 PREDICTED ENERGY CHANGE WAS -0.0001767304 RATIO= 0.222 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 165.933634 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11370101 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 40 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6932733813 2.0034644757 0.0149604653 N 7.0 1.1558499555 1.4597536005 -0.0104865426 N 7.0 -1.1548992435 -1.4586011028 0.0132476221 C 6.0 0.6561766535 0.1772146365 -0.0065973763 C 6.0 -0.6540714312 -0.1778313555 0.0045000855 C 6.0 2.9928981520 0.0920077842 -0.0121313834 C 6.0 -2.9952848695 -0.0933817682 0.0136797936 C 6.0 2.5381534809 1.4354250761 -0.0028259429 C 6.0 -2.5378918286 -1.4360704563 0.0072872560 C 6.0 1.8035238356 -0.7799612364 -0.0112689381 C 6.0 -1.8044938208 0.7714853327 0.0097651811 C 6.0 4.3681791038 -0.1548546644 -0.0019383446 C 6.0 -4.3678516481 0.1547171594 0.0026615158 C 6.0 3.4213461706 2.5106871769 -0.0017527268 C 6.0 -3.4214887994 -2.5109051150 0.0122649900 C 6.0 5.2674836560 0.9057187464 0.0092901910 C 6.0 -5.2678735697 -0.9057000303 -0.0102113266 C 6.0 4.7826213991 2.2187453441 -0.0031973275 C 6.0 -4.7823260849 -2.2183512652 -0.0012616010 H 1.0 0.5478597298 2.2699831334 0.0020117716 H 1.0 -0.5481244986 -2.2707818217 -0.0001096362 CL 17.0 4.9745772927 -1.7933119677 0.0016609745 CL 17.0 -4.9741939305 1.7938183287 -0.0028054865 H 1.0 3.0650096307 3.5342338681 -0.0039206225 H 1.0 -3.0662922816 -3.5347537399 0.0169150015 H 1.0 6.3312615557 0.7075278109 0.0133399788 H 1.0 -6.3306153923 -0.7068401427 -0.0205074194 H 1.0 5.4960622435 3.0353472512 0.0012756722 H 1.0 -5.4963345313 -3.0346057705 -0.0084309625 O 8.0 1.6951824526 -1.9941792888 -0.0252548619 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.9006504 * 3.5036763 2.9758308 * 2.4162164 * 2 N 2.9006504 * 0.0000000 3.7224883 1.3764428 * 2.4408450 * 3 N 3.5036763 3.7224883 0.0000000 2.4405497 * 1.3752368 * 4 C 2.9758308 * 1.3764428 * 2.4405497 * 0.0000000 1.3575459 * 5 C 2.4162164 * 2.4408450 * 1.3752368 * 1.3575459 * 0.0000000 6 C 5.0610873 2.2903007 * 4.4282339 2.3382810 * 3.6569765 7 C 2.4681977 * 4.4322380 2.2914719 * 3.6615304 2.3427540 * 8 C 4.2694213 1.3825388 * 4.6919382 2.2638340 * 3.5767233 9 C 3.5417284 4.6935958 1.3831889 * 3.5784012 2.2653814 * 10 C 4.4694225 2.3314812 * 3.0353616 1.4941931 * 2.5303327 * 11 C 1.2370002 * 3.0393681 2.3227722 * 2.5314669 * 1.4915434 * 12 C 6.4342702 3.5952874 5.6748903 3.7268289 5.0223072 13 C 3.2513669 5.6757883 3.5952706 5.0240872 3.7286399 14 C 5.1397361 2.4974008 * 6.0578459 3.6181874 4.8823355 15 C 4.8338668 6.0595939 2.4989544 * 4.8840249 3.6196536 16 C 7.0467877 4.1488405 6.8437582 4.6685247 6.0198769 17 C 4.6088652 6.8454068 4.1500371 6.0222162 4.6708864 18 C 6.4794976 3.7053465 6.9840746 4.6038468 5.9414870 19 C 5.2312750 6.9850179 3.7061646 5.9427331 4.6050235 20 H 2.2569620 * 1.0130549 * 4.0990066 2.0955874 * 2.7269838 * 21 H 4.4250169 4.1012841 1.0138992 * 2.7281990 * 2.0956354 * 22 CL 7.6730646 5.0164989 6.1386194 4.7467491 5.8558921 23 CL 3.2876598 6.1391446 5.0165229 5.8578575 4.7487803 24 H 4.9984866 2.8192911 * 6.5373027 4.1318351 5.2546230 25 H 5.7058782 6.5400565 2.8220288 * 5.2569989 4.1337503 26 H 8.1285063 5.2298467 7.7932482 5.6998437 7.0412226 27 H 5.3714011 7.7936764 5.2301359 7.0425144 5.7011952 28 H 7.2630239 4.6173668 8.0268925 5.6208075 6.9389244 29 H 6.3123667 8.0281274 4.6186926 6.9404026 5.6221739 30 O 5.2406494 3.4958189 2.9002228 * 2.4072459 * 2.9696799 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0610873 2.4681977 * 4.2694213 3.5417284 4.4694225 2 N 2.2903007 * 4.4322380 1.3825388 * 4.6935958 2.3314812 * 3 N 4.4282339 2.2914719 * 4.6919382 1.3831889 * 3.0353616 4 C 2.3382810 * 3.6615304 2.2638340 * 3.5784012 1.4941931 * 5 C 3.6569765 2.3427540 * 3.5767233 2.2653814 * 2.5303327 * 6 C 0.0000000 5.9911077 1.4183262 * 5.7380343 1.4747685 * 7 C 5.9911077 0.0000000 5.7407720 1.4184718 * 4.8477396 8 C 1.4183262 * 5.7407720 0.0000000 5.8319658 2.3340284 * 9 C 5.7380343 1.4184718 * 5.8319658 0.0000000 4.3907532 10 C 1.4747685 * 4.8477396 2.3340284 * 4.3907532 0.0000000 11 C 4.8453213 1.4717315 * 4.3931265 2.3261946 * 3.9274954 12 C 1.3972983 * 7.3637371 2.4244554 * 7.0239173 2.6397541 * 13 C 7.3610318 1.3948527 * 7.0237561 2.4247432 * 6.2417700 14 C 2.4563561 * 6.9249236 1.3914809 * 7.1476916 3.6668524 15 C 6.9224353 2.4548057 * 7.1478029 1.3914158 * 5.5043145 16 C 2.4158484 * 8.3229541 2.7802839 * 8.1491022 3.8523963 17 C 8.3208037 2.4135226 * 8.1495386 2.7810788 * 7.0725153 18 C 2.7796046 * 8.1143110 2.3772310 * 8.1821576 4.2269763 19 C 8.1112261 2.7765509 * 8.1816566 2.3768722 * 6.7411042 20 H 3.2744449 4.2590496 2.1581890 * 4.8225225 3.2983374 21 H 4.2569661 3.2756457 4.8229751 2.1577701 * 2.7844067 * 22 CL 2.7352647 * 8.1491478 4.0448639 7.5209604 3.3290580 23 CL 8.1468277 2.7345707 * 7.5208915 4.0457201 7.2499566 24 H 3.4429911 7.0630783 2.1639263 * 7.4897634 4.4948504 25 H 7.0617301 3.4421060 7.4908531 2.1642022 * 5.5950679 26 H 3.3947288 9.3608720 3.8623522 9.1245237 4.7658827 27 H 9.3576778 3.3914495 9.1238519 3.8622923 8.1344731 28 H 3.8638397 9.0494240 3.3628845 9.1944565 5.3095740 29 H 9.0467009 3.8608985 9.1942485 3.3627289 7.6401153 30 O 2.4569116 * 5.0611294 3.5317544 4.2698317 1.2191222 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2370002 * 6.4342702 3.2513669 5.1397361 4.8338668 2 N 3.0393681 3.5952874 5.6757883 2.4974008 * 6.0595939 3 N 2.3227722 * 5.6748903 3.5952706 6.0578459 2.4989544 * 4 C 2.5314669 * 3.7268289 5.0240872 3.6181874 4.8840249 5 C 1.4915434 * 5.0223072 3.7286399 4.8823355 3.6196536 6 C 4.8453213 1.3972983 * 7.3610318 2.4563561 * 6.9224353 7 C 1.4717315 * 7.3637371 1.3948527 * 6.9249236 2.4548057 * 8 C 4.3931265 2.4244554 * 7.0237561 1.3914809 * 7.1478029 9 C 2.3261946 * 7.0239173 2.4247432 * 7.1476916 1.3914158 * 10 C 3.9274954 2.6397541 * 6.2417700 3.6668524 5.5043145 11 C 0.0000000 6.2418053 2.6365236 * 5.5076637 3.6590663 12 C 6.2418053 0.0000000 8.7415153 2.8287110 * 8.1381879 13 C 2.6365236 * 8.7415153 0.0000000 8.1377034 2.8286458 * 14 C 5.5076637 2.8287110 * 8.1377034 0.0000000 8.4876956 15 C 3.6590663 8.1381879 2.8286458 * 8.4876956 0.0000000 16 C 7.0732513 1.3905721 * 9.6645607 2.4462766 * 9.3365716 17 C 3.8481618 9.6652650 1.3909313 * 9.3367185 2.4466968 * 18 C 6.7442432 2.4095105 * 9.3803733 1.3922293 * 9.4698076 19 C 4.2198021 9.3802859 2.4089953 * 9.4691100 1.3919946 * 20 H 2.7891079 * 4.5248971 5.3515016 2.8835528 * 6.2139138 21 H 3.2914967 5.3523072 4.5247507 6.2144305 2.8834068 * 22 CL 7.2480381 1.7470759 * 9.5433640 4.5756909 8.4266825 23 CL 3.3305137 9.5434407 1.7476652 * 8.4260902 4.5762172 24 H 5.5986633 3.9124965 8.1650844 1.0838027 * 8.8667147 25 H 4.4873022 8.1667275 3.9123465 8.8677594 1.0837215 * 26 H 8.1360076 2.1442084 * 10.7133905 3.4233345 10.2700755 27 H 4.7615270 10.7130405 2.1436556 * 10.2690597 3.4232648 28 H 7.6435111 3.3837138 10.2759345 2.1400290 * 10.5016071 29 H 5.3024851 10.2762658 3.3831017 10.5012070 2.1400176 * 30 O 4.4607019 3.2447758 6.4326447 4.8243150 5.1428337 16 C 17 C 18 C 19 C 20 H 1 O 7.0467877 4.6088652 6.4794976 5.2312750 2.2569620 * 2 N 4.1488405 6.8454068 3.7053465 6.9850179 1.0130549 * 3 N 6.8437582 4.1500371 6.9840746 3.7061646 4.0990066 4 C 4.6685247 6.0222162 4.6038468 5.9427331 2.0955874 * 5 C 6.0198769 4.6708864 5.9414870 4.6050235 2.7269838 * 6 C 2.4158484 * 8.3208037 2.7796046 * 8.1112261 3.2744449 7 C 8.3229541 2.4135226 * 8.1143110 2.7765509 * 4.2590496 8 C 2.7802839 * 8.1495386 2.3772310 * 8.1816566 2.1581890 * 9 C 8.1491022 2.7810788 * 8.1821576 2.3768722 * 4.8225225 10 C 3.8523963 7.0725153 4.2269763 6.7411042 3.2983374 11 C 7.0732513 3.8481618 6.7442432 4.2198021 2.7891079 * 12 C 1.3905721 * 9.6652650 2.4095105 * 9.3802859 4.5248971 13 C 9.6645607 1.3909313 * 9.3803733 2.4089953 * 5.3515016 14 C 2.4462766 * 9.3367185 1.3922293 * 9.4691100 2.8835528 * 15 C 9.3365716 2.4466968 * 9.4698076 1.3919946 * 6.2139138 16 C 0.0000000 10.6899659 1.3997450 * 10.5241912 4.9128526 17 C 10.6899659 0.0000000 10.5249540 1.3996034 * 6.6263011 18 C 1.3997450 * 10.5249540 0.0000000 10.5440054 4.2350748 19 C 10.5241912 1.3996034 * 10.5440054 0.0000000 6.9682162 20 H 4.9128526 6.6263011 4.2350748 6.9682162 0.0000000 21 H 6.6265785 4.9132048 6.9694129 4.2345263 4.6711596 22 CL 2.7148884 * 10.2808461 4.0166497 9.7661574 6.0088431 23 CL 10.2801180 2.7154561 * 9.7660641 4.0167550 5.5425475 24 H 3.4293087 9.4419275 2.1634927 * 9.7300011 2.8168083 * 25 H 9.4429696 3.4292301 9.7318345 2.1628726 * 6.8379300 26 H 1.0820903 * 11.7108067 2.1638711 * 11.4922936 5.9907538 27 H 11.7097026 1.0812361 * 11.4918833 2.1638475 * 7.4950253 28 H 2.1418753 * 11.4627353 1.0843692 * 11.5432500 5.0070441 29 H 11.4623843 2.1411299 * 11.5435982 1.0844957 * 8.0418317 30 O 4.6012974 7.0476352 5.2231695 6.4814308 4.4159001 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4250169 7.6730646 3.2876598 4.9984866 5.7058782 2 N 4.1012841 5.0164989 6.1391446 2.8192911 * 6.5400565 3 N 1.0138992 * 6.1386194 5.0165229 6.5373027 2.8220288 * 4 C 2.7281990 * 4.7467491 5.8578575 4.1318351 5.2569989 5 C 2.0956354 * 5.8558921 4.7487803 5.2546230 4.1337503 6 C 4.2569661 2.7352647 * 8.1468277 3.4429911 7.0617301 7 C 3.2756457 8.1491478 2.7345707 * 7.0630783 3.4421060 8 C 4.8229751 4.0448639 7.5208915 2.1639263 * 7.4908531 9 C 2.1577701 * 7.5209604 4.0457201 7.4897634 2.1642022 * 10 C 2.7844067 * 3.3290580 7.2499566 4.4948504 5.5950679 11 C 3.2914967 7.2480381 3.3305137 5.5986633 4.4873022 12 C 5.3523072 1.7470759 * 9.5434407 3.9124965 8.1667275 13 C 4.5247507 9.5433640 1.7476652 * 8.1650844 3.9123465 14 C 6.2144305 4.5756909 8.4260902 1.0838027 * 8.8677594 15 C 2.8834068 * 8.4266825 4.5762172 8.8667147 1.0837215 * 16 C 6.6265785 2.7148884 * 10.2801180 3.4293087 9.4429696 17 C 4.9132048 10.2808461 2.7154561 * 9.4419275 3.4292301 18 C 6.9694129 4.0166497 9.7660641 2.1634927 * 9.7318345 19 C 4.2345263 9.7661574 4.0167550 9.7300011 2.1628726 * 20 H 4.6711596 6.0088431 5.5425475 2.8168083 * 6.8379300 21 H 0.0000000 5.5433037 6.0092489 6.8376136 2.8176380 * 22 CL 5.5433037 0.0000000 10.5757067 5.6594368 8.2272982 23 CL 6.0092489 10.5757067 0.0000000 8.2254387 5.6598726 24 H 6.8376136 5.6594368 8.2254387 0.0000000 9.3575575 25 H 2.8176380 * 8.2272982 5.6598726 9.3575575 0.0000000 26 H 7.4964299 2.8451587 * 11.3575355 4.3196026 10.3107218 27 H 5.9902864 11.3573014 2.8449052 * 10.3084797 4.3190625 28 H 8.0428354 4.8567372 10.5436083 2.4817195 * 10.7926080 29 H 5.0068232 10.5442357 4.8565772 10.7910281 2.4811078 * 30 O 2.2604352 * 3.2856510 7.6700724 5.6956329 5.0046768 26 H 27 H 28 H 29 H 30 O 1 O 8.1285063 5.3714011 7.2630239 6.3123667 5.2406494 2 N 5.2298467 7.7936764 4.6173668 8.0281274 3.4958189 3 N 7.7932482 5.2301359 8.0268925 4.6186926 2.9002228 * 4 C 5.6998437 7.0425144 5.6208075 6.9404026 2.4072459 * 5 C 7.0412226 5.7011952 6.9389244 5.6221739 2.9696799 * 6 C 3.3947288 9.3576778 3.8638397 9.0467009 2.4569116 * 7 C 9.3608720 3.3914495 9.0494240 3.8608985 5.0611294 8 C 3.8623522 9.1238519 3.3628845 9.1942485 3.5317544 9 C 9.1245237 3.8622923 9.1944565 3.3627289 4.2698317 10 C 4.7658827 8.1344731 5.3095740 7.6401153 1.2191222 * 11 C 8.1360076 4.7615270 7.6435111 5.3024851 4.4607019 12 C 2.1442084 * 10.7130405 3.3837138 10.2762658 3.2447758 13 C 10.7133905 2.1436556 * 10.2759345 3.3831017 6.4326447 14 C 3.4233345 10.2690597 2.1400290 * 10.5012070 4.8243150 15 C 10.2700755 3.4232648 10.5016071 2.1400176 * 5.1428337 16 C 1.0820903 * 11.7097026 2.1418753 * 11.4623843 4.6012974 17 C 11.7108067 1.0812361 * 11.4627353 2.1411299 * 7.0476352 18 C 2.1638711 * 11.4918833 1.0843692 * 11.5435982 5.2231695 19 C 11.4922936 2.1638475 * 11.5432500 1.0844957 * 6.4814308 20 H 5.9907538 7.4950253 5.0070441 8.0418317 4.4159001 21 H 7.4964299 5.9902864 8.0428354 5.0068232 2.2604352 * 22 CL 2.8451587 * 11.3573014 4.8567372 10.5442357 3.2856510 23 CL 11.3575355 2.8449052 * 10.5436083 4.8565772 7.6700724 24 H 4.3196026 10.3084797 2.4817195 * 10.7910281 5.6956329 25 H 10.3107218 4.3190625 10.7926080 2.4811078 * 5.0046768 26 H 0.0000000 12.7406715 2.4731451 * 12.4054854 5.3659985 27 H 12.7406715 0.0000000 12.4046259 2.4727845 * 8.1283883 28 H 2.4731451 * 12.4046259 0.0000000 12.5569587 6.3042468 29 H 12.4054854 2.4727845 * 12.5569587 0.0000000 7.2664081 30 O 5.3659985 8.1283883 6.3042468 7.2664081 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 47846.1 ( 797.4 MIN) TOTAL WALL CLOCK TIME= 47846.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.18 TOTAL CPU TIME= 47847.3 ( 797.5 MIN) TOTAL WALL CLOCK TIME= 47847.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5327021468 -1794.5327021468 0.018913350 0.003947129 1562633256 57213021 2 1 0 -1794.5333404003 -0.0006382535 0.007162963 0.003215550 1562644034 57211449 3 2 0 -1794.5331813810 0.0001590193 0.005532662 0.005172433 1562638941 57212269 4 3 0 -1794.5334344883 -0.0002531073 0.000669239 0.000774448 1562643251 57211617 5 4 0 -1794.5334403616 -0.0000058733 0.000300441 0.000343612 1562643358 57211636 6 5 0 -1794.5334415329 -0.0000011713 0.000099862 0.000163546 1562643209 57211651 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -1794.5330502367 0.0003912962 0.018396796 0.003438585 1562643012 57211652 8 7 0 -1794.5331489636 -0.0000987268 0.001102153 0.000351173 1562634210 57212868 9 8 0 -1794.5331469961 0.0000019675 0.000595785 0.000441678 1562635236 57212764 10 9 0 -1794.5331518655 -0.0000048694 0.000130043 0.000128218 1562634635 57212820 11 10 0 -1794.5331520433 -0.0000001778 0.000074892 0.000100999 1562634822 57212797 12 11 0 -1794.5331521643 -0.0000001210 0.000018427 0.000030658 1562634870 57212809 13 12 0 -1794.5331521748 -0.0000000105 0.000009487 0.000009496 1562634903 57212798 14 13 0 -1794.5331521757 -0.0000000009 0.000004755 0.000004394 1562634885 57212801 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1048.8 SECONDS ( 74.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 56.2, LAST ITERATION= 90.7 TIME TO SOLVE SCF EQUATIONS= 15.1 SECONDS ( 1.1 SEC/ITER) FINAL R-B3LYP ENERGY IS -1794.5331521757 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -142.7671045835 TOTAL ELECTRON NUMBER = 167.9988768492 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1069.54 TOTAL CPU TIME= 48916.8 ( 815.3 MIN) TOTAL WALL CLOCK TIME= 48916.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 1.07 TOTAL CPU TIME= 48917.9 ( 815.3 MIN) TOTAL WALL CLOCK TIME= 48917.9 SECONDS, CPU UTILIZATION IS 100.00% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 2129379 WORDS. CPU 0: STEP CPU TIME= 156.97 TOTAL CPU TIME= 49074.9 ( 817.9 MIN) TOTAL WALL CLOCK TIME= 49074.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 95.37 TOTAL CPU TIME= 49170.2 ( 819.5 MIN) TOTAL WALL CLOCK TIME= 49170.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 40 ENERGY= -1794.5331522 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0008542 0.0174022 0.0003880 2 N 7.0 0.0037515 -0.0015386 -0.0006075 3 N 7.0 -0.0033468 0.0049559 0.0006975 4 C 6.0 -0.0015177 0.0021814 -0.0005064 5 C 6.0 0.0036837 -0.0037837 0.0000322 6 C 6.0 -0.0018542 -0.0011184 -0.0016168 7 C 6.0 -0.0022411 0.0011227 0.0014465 8 C 6.0 -0.0004161 0.0011754 0.0014914 9 C 6.0 0.0001604 -0.0005701 -0.0019892 10 C 6.0 -0.0018717 -0.0060287 0.0015803 11 C 6.0 -0.0010094 -0.0186742 -0.0008188 12 C 6.0 0.0016506 0.0006604 -0.0002759 13 C 6.0 0.0007438 -0.0011596 0.0002964 14 C 6.0 -0.0003480 -0.0001140 0.0004667 15 C 6.0 0.0000388 0.0003531 0.0009425 16 C 6.0 0.0003694 -0.0000337 0.0015286 17 C 6.0 -0.0013308 -0.0003247 -0.0006648 18 C 6.0 -0.0008693 -0.0006596 -0.0017779 19 C 6.0 0.0013378 0.0008828 0.0001676 20 H 1.0 -0.0009698 0.0010246 -0.0000491 21 H 1.0 0.0017612 -0.0016926 0.0000484 22 CL 17.0 -0.0001389 0.0000325 0.0000422 23 CL 17.0 -0.0000495 0.0003560 -0.0001036 24 H 1.0 -0.0001477 0.0003866 -0.0000354 25 H 1.0 0.0001200 -0.0003290 0.0000115 26 H 1.0 0.0001731 -0.0001915 -0.0001386 27 H 1.0 0.0003781 0.0001780 0.0000682 28 H 1.0 -0.0000589 0.0000063 0.0002487 29 H 1.0 -0.0000544 0.0000077 -0.0001731 30 O 8.0 0.0012017 0.0054929 -0.0006995 MAXIMUM GRADIENT = 0.0186742 RMS GRADIENT = 0.0031051 NSERCH: 40 E= -1794.5331521757 GRAD. MAX= 0.0186742 R.M.S.= 0.0031051 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0002986266 PREDICTED ENERGY CHANGE WAS -0.0003236701 RATIO= -0.923 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 19.868013 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01674197 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 41 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -1.6940447493 1.9980617937 0.0141244833 N 7.0 1.1527930625 1.4576309146 -0.0068070760 N 7.0 -1.1535995874 -1.4601694277 0.0108208474 C 6.0 0.6563909387 0.1735358634 -0.0084831382 C 6.0 -0.6563768143 -0.1764710890 0.0083301074 C 6.0 2.9929257888 0.0933066845 -0.0054998625 C 6.0 -2.9929565689 -0.0937681063 0.0101888480 C 6.0 2.5361698884 1.4353966057 -0.0074172240 C 6.0 -2.5366518527 -1.4357089805 0.0124975140 C 6.0 1.8052304466 -0.7811448288 -0.0199507456 C 6.0 -1.8043454647 0.7786531972 0.0116259813 C 6.0 4.3664543471 -0.1547764063 -0.0006323707 C 6.0 -4.3658835967 0.1564613634 -0.0021311170 C 6.0 3.4216751147 2.5105536565 -0.0048987410 C 6.0 -3.4235589208 -2.5096454647 0.0100649760 C 6.0 5.2645911940 0.9071642439 0.0041443366 C 6.0 -5.2639705101 -0.9058831604 -0.0050111229 C 6.0 4.7835003404 2.2208970901 0.0028037073 C 6.0 -4.7849840469 -2.2199552321 0.0007628063 H 1.0 0.5469077443 2.2675726749 0.0023266816 H 1.0 -0.5473057145 -2.2698072305 -0.0007948939 CL 17.0 4.9755980531 -1.7918112231 0.0016647146 CL 17.0 -4.9740418558 1.7936551048 -0.0014824950 H 1.0 3.0662659880 3.5334681876 -0.0034346083 H 1.0 -3.0642223982 -3.5315160565 0.0168614639 H 1.0 6.3282114479 0.7101021431 0.0143406009 H 1.0 -6.3278518970 -0.7077590895 -0.0223427878 H 1.0 5.5009298580 3.0349980234 0.0002151997 H 1.0 -5.5021199985 -3.0343567445 -0.0097939127 O 8.0 1.6954397638 -1.9986845070 -0.0219321726 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 N 3 N 4 C 5 C 1 O 0.0000000 2.8977559 * 3.5002079 2.9755594 * 2.4094359 * 2 N 2.8977559 * 0.0000000 3.7193167 1.3767055 * 2.4379529 * 3 N 3.5002079 3.7193167 0.0000000 2.4383255 * 1.3766329 * 4 C 2.9755594 * 1.3767055 * 2.4383255 * 0.0000000 1.3587298 * 5 C 2.4094359 * 2.4379529 * 1.3766329 * 1.3587298 * 0.0000000 6 C 5.0592658 2.2907359 * 4.4280049 2.3379138 * 3.6592869 7 C 2.4623037 * 4.4265526 2.2913505 * 3.6591717 2.3380437 * 8 C 4.2675253 1.3835556 * 4.6903128 2.2640368 * 3.5764116 9 C 3.5356430 4.6886877 1.3832696 * 3.5757001 2.2629917 * 10 C 4.4687893 2.3319443 * 3.0359013 1.4937801 * 2.5349439 * 11 C 1.2243896 * 3.0341422 2.3314797 * 2.5341261 * 1.4933537 * 12 C 6.4315301 3.5954853 5.6723168 3.7245699 5.0228860 13 C 3.2450700 5.6699961 3.5961690 5.0223076 3.7244320 14 C 5.1413616 2.5012948 * 6.0580548 3.6205609 4.8837265 15 C 4.8281115 6.0566132 2.5008230 * 4.8832158 3.6195307 16 C 7.0436334 4.1484958 6.8408688 4.6662490 6.0193143 17 C 4.6019162 6.8382057 4.1476057 6.0179596 4.6649908 18 C 6.4813867 3.7100813 6.9856618 4.6070432 5.9447177 19 C 5.2293166 6.9844036 3.7100308 5.9445308 4.6066563 20 H 2.2571317 * 1.0115266 * 4.0972989 2.0969248 * 2.7242026 * 21 H 4.4192691 4.0968484 1.0115535 * 2.7237603 * 2.0961956 * 22 CL 7.6712077 5.0172486 6.1381702 4.7453390 5.8590536 23 CL 3.2863972 6.1360449 5.0182970 5.8588914 4.7459167 24 H 5.0018336 2.8232057 * 6.5378808 4.1348118 5.2556500 25 H 5.6968084 6.5326386 2.8179767 * 5.2508110 4.1296634 26 H 8.1249883 5.2291684 7.7902238 5.6971898 7.0406336 27 H 5.3660940 7.7877599 5.2287769 7.0396393 5.6963881 28 H 7.2693253 4.6254113 8.0305296 5.6265086 6.9444960 29 H 6.3108831 8.0290616 4.6247292 6.9439062 5.6257503 30 O 5.2405998 3.4986870 2.8996718 * 2.4079752 * 2.9753015 * 6 C 7 C 8 C 9 C 10 C 1 O 5.0592658 2.4623037 * 4.2675253 3.5356430 4.4687893 2 N 2.2907359 * 4.4265526 1.3835556 * 4.6886877 2.3319443 * 3 N 4.4280049 2.2913505 * 4.6903128 1.3832696 * 3.0359013 4 C 2.3379138 * 3.6591717 2.2640368 * 3.5757001 1.4937801 * 5 C 3.6592869 2.3380437 * 3.5764116 2.2629917 * 2.5349439 * 6 C 0.0000000 5.9888255 1.4176865 * 5.7371109 1.4749558 * 7 C 5.9888255 0.0000000 5.7367146 1.4174007 * 4.8472666 8 C 1.4176865 * 5.7367146 0.0000000 5.8289934 2.3339849 * 9 C 5.7371109 1.4174007 * 5.8289934 0.0000000 4.3910647 10 C 1.4749558 * 4.8472666 2.3339849 * 4.3910647 0.0000000 11 C 4.8460091 1.4744210 * 4.3899599 2.3323107 * 3.9323028 12 C 1.3957613 * 7.3596717 2.4245902 * 7.0209569 2.6367743 * 13 C 7.3590812 1.3955985 * 7.0195474 2.4251411 * 6.2419605 14 C 2.4549764 * 6.9231654 1.3928706 * 7.1466742 3.6672059 15 C 6.9243684 2.4539523 * 7.1471694 1.3928207 * 5.5071638 16 C 2.4130729 * 8.3179924 2.7791088 * 8.1454599 3.8494344 17 C 8.3171339 2.4119010 * 8.1439417 2.7783608 * 7.0703172 18 C 2.7808033 * 8.1136312 2.3806742 * 8.1826334 4.2288137 19 C 8.1146227 2.7806695 * 8.1829676 2.3812135 * 6.7454823 20 H 3.2726897 4.2551888 2.1563339 * 4.8189976 3.2982648 21 H 4.2564737 3.2736028 4.8204150 2.1571728 * 2.7840455 * 22 CL 2.7358198 * 8.1474711 4.0454620 7.5206931 3.3276335 23 CL 8.1463964 2.7362751 * 7.5187542 4.0459681 7.2517907 24 H 3.4409438 7.0619549 2.1640060 * 7.4890362 4.4951495 25 H 7.0589577 3.4384930 7.4856666 2.1611934 * 5.5926262 26 H 3.3918963 9.3557682 3.8608425 9.1208722 4.7625991 27 H 9.3551530 3.3911016 9.1194419 3.8606117 8.1334138 28 H 3.8657037 9.0518166 3.3687660 9.1972872 5.3123956 29 H 9.0525190 3.8656645 9.1974347 3.3690018 7.6468580 30 O 2.4617407 * 5.0607113 3.5355270 4.2695112 1.2224814 * 11 C 12 C 13 C 14 C 15 C 1 O 1.2243896 * 6.4315301 3.2450700 5.1413616 4.8281115 2 N 3.0341422 3.5954853 5.6699961 2.5012948 * 6.0566132 3 N 2.3314797 * 5.6723168 3.5961690 6.0580548 2.5008230 * 4 C 2.5341261 * 3.7245699 5.0223076 3.6205609 4.8832158 5 C 1.4933537 * 5.0228860 3.7244320 4.8837265 3.6195307 6 C 4.8460091 1.3957613 * 7.3590812 2.4549764 * 6.9243684 7 C 1.4744210 * 7.3596717 1.3955985 * 6.9231654 2.4539523 * 8 C 4.3899599 2.4245902 * 7.0195474 1.3928706 * 7.1471694 9 C 2.3323107 * 7.0209569 2.4251411 * 7.1466742 1.3928207 * 10 C 3.9323028 2.6367743 * 6.2419605 3.6672059 5.5071638 11 C 0.0000000 6.2410104 2.6360557 * 5.5055466 3.6653462 12 C 6.2410104 0.0000000 8.7378829 2.8278278 * 8.1381711 13 C 2.6360557 * 8.7378829 0.0000000 8.1355903 2.8277642 * 14 C 5.5055466 2.8278278 * 8.1355903 0.0000000 8.4888075 15 C 3.6653462 8.1381711 2.8277642 * 8.4888075 0.0000000 16 C 7.0701087 1.3908237 * 9.6596914 2.4428015 * 9.3358758 17 C 3.8479793 9.6596720 1.3910946 * 9.3334067 2.4411873 * 18 C 6.7438756 2.4120041 * 9.3794001 1.3923104 * 9.4727983 19 C 4.2279992 9.3815665 2.4130913 * 9.4724337 1.3919358 * 20 H 2.7830486 * 4.5229106 5.3471796 2.8850268 * 6.2118016 21 H 3.2974860 5.3496162 4.5241925 6.2132661 2.8862558 * 22 CL 7.2508634 1.7466953 * 9.5424871 4.5743921 8.4297802 23 CL 3.3282692 9.5415541 1.7464994 * 8.4262696 4.5741148 24 H 5.5957205 3.9107091 8.1633954 1.0828998 * 8.8677637 25 H 4.4905318 8.1619626 3.9109922 8.8641946 1.0832306 * 26 H 8.1328463 2.1439986 * 10.7084293 3.4190568 10.2695578 27 H 4.7615844 10.7086156 2.1439695 * 10.2669917 3.4180056 28 H 7.6458008 3.3855127 10.2781315 2.1443806 * 10.5066488 29 H 5.3115949 10.2801180 3.3870949 10.5061970 2.1438592 * 30 O 4.4680228 3.2457310 6.4330931 4.8283959 5.1445362 16 C 17 C 18 C 19 C 20 H 1 O 7.0436334 4.6019162 6.4813867 5.2293166 2.2571317 * 2 N 4.1484958 6.8382057 3.7100813 6.9844036 1.0115266 * 3 N 6.8408688 4.1476057 6.9856618 3.7100308 4.0972989 4 C 4.6662490 6.0179596 4.6070432 5.9445308 2.0969248 * 5 C 6.0193143 4.6649908 5.9447177 4.6066563 2.7242026 * 6 C 2.4130729 * 8.3171339 2.7808033 * 8.1146227 3.2726897 7 C 8.3179924 2.4119010 * 8.1136312 2.7806695 * 4.2551888 8 C 2.7791088 * 8.1439417 2.3806742 * 8.1829676 2.1563339 * 9 C 8.1454599 2.7783608 * 8.1826334 2.3812135 * 4.8189976 10 C 3.8494344 7.0703172 4.2288137 6.7454823 3.2982648 11 C 7.0701087 3.8479793 6.7438756 4.2279992 2.7830486 * 12 C 1.3908237 * 9.6596720 2.4120041 * 9.3815665 4.5229106 13 C 9.6596914 1.3910946 * 9.3794001 2.4130913 * 5.3471796 14 C 2.4428015 * 9.3334067 1.3923104 * 9.4724337 2.8850268 * 15 C 9.3358758 2.4411873 * 9.4727983 1.3919358 * 6.2118016 16 C 0.0000000 10.6835311 1.3990512 * 10.5248682 4.9099136 17 C 10.6835311 0.0000000 10.5227604 1.3986589 * 6.6209653 18 C 1.3990512 * 10.5227604 0.0000000 10.5487946 4.2368497 19 C 10.5248682 1.3986589 * 10.5487946 0.0000000 6.9690013 20 H 4.9099136 6.6209653 4.2368497 6.9690013 0.0000000 21 H 6.6235427 4.9099118 6.9702175 4.2379718 4.6674543 22 CL 2.7144045 * 10.2778245 4.0173039 9.7699678 6.0076531 23 CL 10.2769404 2.7150650 * 9.7668922 4.0180612 5.5412541 24 H 3.4249326 9.4393158 2.1614291 * 9.7336543 2.8195196 * 25 H 9.4377529 3.4253932 9.7302213 2.1636709 * 6.8315373 26 H 1.0817696 * 11.7042926 2.1607329 * 11.4929776 5.9874311 27 H 11.7044186 1.0823110 * 11.4908576 2.1604889 * 7.4910298 28 H 2.1409222 * 11.4635794 1.0851139 * 11.5505220 5.0131109 29 H 11.4655070 2.1417605 * 11.5504042 1.0851936 * 8.0437143 30 O 4.6025513 7.0447067 5.2289195 6.4842400 4.4182196 21 H 22 CL 23 CL 24 H 25 H 1 O 4.4192691 7.6712077 3.2863972 5.0018336 5.6968084 2 N 4.0968484 5.0172486 6.1360449 2.8232057 * 6.5326386 3 N 1.0115535 * 6.1381702 5.0182970 6.5378808 2.8179767 * 4 C 2.7237603 * 4.7453390 5.8588914 4.1348118 5.2508110 5 C 2.0961956 * 5.8590536 4.7459167 5.2556500 4.1296634 6 C 4.2564737 2.7358198 * 8.1463964 3.4409438 7.0589577 7 C 3.2736028 8.1474711 2.7362751 * 7.0619549 3.4384930 8 C 4.8204150 4.0454620 7.5187542 2.1640060 * 7.4856666 9 C 2.1571728 * 7.5206931 4.0459681 7.4890362 2.1611934 * 10 C 2.7840455 * 3.3276335 7.2517907 4.4951495 5.5926262 11 C 3.2974860 7.2508634 3.3282692 5.5957205 4.4905318 12 C 5.3496162 1.7466953 * 9.5415541 3.9107091 8.1619626 13 C 4.5241925 9.5424871 1.7464994 * 8.1633954 3.9109922 14 C 6.2132661 4.5743921 8.4262696 1.0828998 * 8.8641946 15 C 2.8862558 * 8.4297802 4.5741148 8.8677637 1.0832306 * 16 C 6.6235427 2.7144045 * 10.2769404 3.4249326 9.4377529 17 C 4.9099118 10.2778245 2.7150650 * 9.4393158 3.4253932 18 C 6.9702175 4.0173039 9.7668922 2.1614291 * 9.7302213 19 C 4.2379718 9.7699678 4.0180612 9.7336543 2.1636709 * 20 H 4.6674543 6.0076531 5.5412541 2.8195196 * 6.8315373 21 H 0.0000000 5.5435505 6.0089699 6.8363669 2.8155089 * 22 CL 5.5435505 0.0000000 10.5759592 5.6572233 8.2259052 23 CL 6.0089699 10.5759592 0.0000000 8.2263907 5.6573134 24 H 6.8363669 5.6572233 8.2263907 0.0000000 9.3539993 25 H 2.8155089 * 8.2259052 5.6573134 9.3539993 0.0000000 26 H 7.4935189 2.8441684 * 11.3540859 4.3141627 10.3057821 27 H 5.9879189 11.3553391 2.8443470 * 10.3071731 4.3158334 28 H 8.0450055 4.8553129 10.5482685 2.4851708 * 10.7926465 29 H 5.0134620 10.5511434 4.8568132 10.7959994 2.4882168 * 30 O 2.2591728 * 3.2867601 7.6723036 5.6994930 5.0005461 26 H 27 H 28 H 29 H 30 O 1 O 8.1249883 5.3660940 7.2693253 6.3108831 5.2405998 2 N 5.2291684 7.7877599 4.6254113 8.0290616 3.4986870 3 N 7.7902238 5.2287769 8.0305296 4.6247292 2.8996718 * 4 C 5.6971898 7.0396393 5.6265086 6.9439062 2.4079752 * 5 C 7.0406336 5.6963881 6.9444960 5.6257503 2.9753015 * 6 C 3.3918963 9.3551530 3.8657037 9.0525190 2.4617407 * 7 C 9.3557682 3.3911016 9.0518166 3.8656645 5.0607113 8 C 3.8608425 9.1194419 3.3687660 9.1974347 3.5355270 9 C 9.1208722 3.8606117 9.1972872 3.3690018 4.2695112 10 C 4.7625991 8.1334138 5.3123956 7.6468580 1.2224814 * 11 C 8.1328463 4.7615844 7.6458008 5.3115949 4.4680228 12 C 2.1439986 * 10.7086156 3.3855127 10.2801180 3.2457310 13 C 10.7084293 2.1439695 * 10.2781315 3.3870949 6.4330931 14 C 3.4190568 10.2669917 2.1443806 * 10.5061970 4.8283959 15 C 10.2695578 3.4180056 10.5066488 2.1438592 * 5.1445362 16 C 1.0817696 * 11.7044186 2.1409222 * 11.4655070 4.6025513 17 C 11.7042926 1.0823110 * 11.4635794 2.1417605 * 7.0447067 18 C 2.1607329 * 11.4908576 1.0851139 * 11.5504042 5.2289195 19 C 11.4929776 2.1604889 * 11.5505220 1.0851936 * 6.4842400 20 H 5.9874311 7.4910298 5.0131109 8.0437143 4.4182196 21 H 7.4935189 5.9879189 8.0450055 5.0134620 2.2591728 * 22 CL 2.8441684 * 11.3553391 4.8553129 10.5511434 3.2867601 23 CL 11.3540859 2.8443470 * 10.5482685 4.8568132 7.6723036 24 H 4.3141627 10.3071731 2.4851708 * 10.7959994 5.6994930 25 H 10.3057821 4.3158334 10.7926465 2.4882168 * 5.0005461 26 H 0.0000000 12.7352902 2.4677389 * 12.4087992 5.3666949 27 H 12.7352902 0.0000000 12.4068053 2.4688150 * 8.1264813 28 H 2.4677389 * 12.4068053 0.0000000 12.5659967 6.3103253 29 H 12.4087992 2.4688150 * 12.5659967 0.0000000 7.2717007 30 O 5.3666949 8.1264813 6.3103253 7.2717007 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.10 TOTAL CPU TIME= 49170.3 ( 819.5 MIN) TOTAL WALL CLOCK TIME= 49170.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 1.10 TOTAL CPU TIME= 49171.4 ( 819.5 MIN) TOTAL WALL CLOCK TIME= 49171.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -1794.5333687599 -1794.5333687599 0.019776343 0.003429188 1560770546 57209496 2 1 0 -1794.5339158893 -0.0005471294 0.006447443 0.002204241 1560778988 57208621 3 2 0 -1794.5337910047 0.0001248846 0.005091657 0.004452711 1560784180 57207578 4 3 0 -1794.5339762840 -0.0001852793 0.000676314 0.000527899 1560779966 57208393 5 4 0 -1794.5339790015 -0.0000027175 0.000286494 0.000290746 1560780410 57208357 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -1794.5333719551 0.0006070464 0.018241656 0.003431304 1560780582 57208325 7 6 0 -1794.5334708918 -0.0000989367 0.001223185 0.000360148 1560770191 57209392 8 7 0 -1794.5334644717 0.0000064200 0.000783285 0.000850914 1560771246 57209242