------------------------------------------------------------------------- .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 0.000002 0.000000 -0.000005 0.001008 -0.000128 9 O 1 Z 0.000000 0.000000 0.000000 -0.000006 0.000001 10 O 1 S 0.000043 0.000007 0.000028 0.002926 0.000271 11 O 1 X -0.000039 0.000002 -0.000036 -0.000064 0.000056 12 O 1 Y -0.000007 -0.000002 0.000009 -0.000812 0.000048 13 O 1 Z 0.000001 0.000000 0.000001 0.000006 -0.000004 14 O 1 XX -0.000003 0.000000 -0.000006 -0.006039 0.000011 15 O 1 YY -0.000004 0.000000 -0.000006 -0.006156 0.000059 16 O 1 ZZ -0.000002 0.000000 -0.000006 -0.006064 0.000031 17 O 1 XY 0.000001 0.000000 0.000003 -0.000011 -0.000001 18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000001 0.000000 20 N 2 S 0.000000 -0.000001 -0.000003 -0.000001 -0.000020 21 N 2 S 0.000001 0.000002 0.000011 0.000003 -0.000007 22 N 2 X 0.000001 0.000000 -0.000003 0.000008 0.000019 23 N 2 Y 0.000000 0.000001 0.000015 -0.000001 0.000008 24 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 2 S 0.000004 0.000003 0.000033 0.000001 -0.000007 26 N 2 X -0.000005 0.000001 0.000007 -0.000027 -0.000069 27 N 2 Y 0.000000 -0.000006 -0.000067 0.000003 -0.000033 28 N 2 Z 0.000000 0.000000 0.000000 0.000001 0.000001 29 N 2 S -0.000067 0.000012 -0.000126 -0.000075 0.000324 30 N 2 X 0.000027 0.000079 -0.000017 0.000095 -0.000356 31 N 2 Y 0.000022 0.000037 0.000115 0.000145 0.000132 32 N 2 Z -0.000001 0.000000 0.000000 -0.000002 0.000005 33 N 2 XX 0.000004 0.000006 0.000018 0.000011 0.000034 34 N 2 YY 0.000002 0.000002 0.000060 0.000018 0.000022 35 N 2 ZZ 0.000004 0.000005 0.000039 -0.000002 0.000020 36 N 2 XY 0.000000 -0.000001 -0.000006 -0.000001 0.000026 37 N 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 38 N 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 39 N 3 S -0.000001 0.000000 -0.000001 -0.000003 0.557928 40 N 3 S 0.000002 0.000001 0.000003 0.000011 0.462060 41 N 3 X 0.000000 -0.000001 -0.000008 0.000003 -0.000150 42 N 3 Y -0.000001 0.000000 0.000001 -0.000015 0.000287 43 N 3 Z 0.000000 0.000000 0.000000 0.000000 -0.000022 44 N 3 S 0.000003 0.000004 0.000001 0.000033 0.020851 45 N 3 X -0.000001 0.000005 0.000027 -0.000007 0.000194 46 N 3 Y 0.000006 0.000000 -0.000003 0.000067 -0.000358 47 N 3 Z 0.000000 0.000000 -0.000001 0.000000 0.000015 48 N 3 S 0.000010 -0.000067 -0.000080 -0.000125 0.010191 49 N 3 X -0.000079 -0.000027 -0.000092 0.000017 -0.001738 50 N 3 Y -0.000036 -0.000022 -0.000142 -0.000113 0.002267 51 N 3 Z 0.000001 0.000000 0.000002 0.000002 -0.000004 52 N 3 XX 0.000006 0.000004 0.000012 0.000018 -0.007396 53 N 3 YY 0.000002 0.000002 0.000018 0.000060 -0.007431 54 N 3 ZZ 0.000005 0.000004 -0.000002 0.000039 -0.007138 55 N 3 XY -0.000001 0.000000 0.000000 -0.000006 0.000063 56 N 3 XZ 0.000000 0.000000 0.000000 0.000001 0.000004 57 N 3 YZ 0.000000 0.000000 0.000000 0.000000 -0.000002 58 C 4 S -0.000001 0.000000 0.000001 -0.000001 0.000004 59 C 4 S 0.000002 0.000001 -0.000003 0.000004 -0.000015 60 C 4 X 0.000002 -0.000004 -0.000025 0.000013 0.000045 61 C 4 Y -0.000001 0.000002 0.000037 0.000007 0.000013 62 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 63 C 4 S 0.000012 0.000011 0.000000 0.000057 0.000136 64 C 4 X -0.000015 0.000023 0.000183 -0.000115 -0.000380 65 C 4 Y 0.000001 -0.000005 -0.000137 -0.000062 -0.000096 66 C 4 Z 0.000000 0.000000 -0.000002 -0.000001 0.000003 67 C 4 S -0.000265 0.000063 -0.000505 -0.001209 -0.003537 68 C 4 X 0.000179 -0.000346 -0.001584 0.000310 0.004273 69 C 4 Y 0.000158 0.000159 0.000255 0.000831 -0.000981 70 C 4 Z -0.000002 0.000003 0.000015 0.000005 -0.000035 71 C 4 XX 0.000007 -0.000002 -0.000096 0.000094 0.000067 72 C 4 YY 0.000005 0.000003 0.000080 -0.000001 -0.000059 73 C 4 ZZ 0.000006 0.000008 0.000012 0.000007 0.000020 74 C 4 XY 0.000000 -0.000002 -0.000140 0.000025 0.000159 75 C 4 XZ 0.000000 0.000000 0.000001 -0.000001 -0.000001 76 C 4 YZ 0.000000 0.000000 0.000002 0.000000 -0.000001 77 C 5 S 0.000000 -0.000001 -0.000001 0.000001 0.000024 78 C 5 S 0.000001 0.000002 0.000004 -0.000003 -0.000071 79 C 5 X 0.000004 -0.000002 -0.000013 0.000025 0.000047 80 C 5 Y -0.000002 0.000001 -0.000007 -0.000037 0.000132 81 C 5 Z 0.000000 0.000000 0.000000 -0.000001 -0.000001 82 C 5 S 0.000011 0.000012 0.000058 -0.000001 -0.000304 83 C 5 X -0.000023 0.000015 0.000114 -0.000182 -0.000365 84 C 5 Y 0.000005 -0.000001 0.000062 0.000137 -0.000748 85 C 5 Z 0.000000 0.000000 -0.000001 0.000004 0.000007 86 C 5 S 0.000063 -0.000264 -0.001213 -0.000497 0.002283 87 C 5 X 0.000347 -0.000178 -0.000306 0.001579 0.004202 88 C 5 Y -0.000158 -0.000158 -0.000829 -0.000253 0.004432 89 C 5 Z -0.000004 0.000002 0.000003 -0.000029 -0.000062 90 C 5 XX -0.000002 0.000007 0.000094 -0.000096 -0.000357 91 C 5 YY 0.000003 0.000005 -0.000002 0.000080 0.000422 92 C 5 ZZ 0.000008 0.000006 0.000007 0.000011 -0.000200 93 C 5 XY -0.000002 0.000000 0.000025 -0.000140 0.000282 94 C 5 XZ 0.000000 0.000000 -0.000001 0.000003 0.000002 95 C 5 YZ 0.000000 0.000000 0.000000 0.000002 -0.000006 96 C 6 S 0.000000 0.000000 0.000001 0.000000 0.000000 97 C 6 S 0.000000 0.000000 -0.000004 0.000001 0.000000 98 C 6 X 0.000001 -0.000010 0.000014 0.000000 0.000010 99 C 6 Y 0.000001 0.000002 0.000041 -0.000002 0.000006 100 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 101 C 6 S 0.000004 0.000018 0.000002 0.000024 0.000029 102 C 6 X -0.000005 0.000060 -0.000093 -0.000001 -0.000071 103 C 6 Y -0.000002 -0.000005 -0.000148 0.000011 -0.000027 104 C 6 Z 0.000000 0.000000 -0.000002 0.000000 0.000000 105 C 6 S 0.000001 -0.000618 -0.001341 -0.000507 0.000847 106 C 6 X 0.000091 -0.000750 0.002011 -0.000036 0.000559 107 C 6 Y 0.000036 -0.000543 -0.000016 -0.000342 0.000057 108 C 6 Z 0.000000 -0.000008 0.000003 -0.000002 0.000004 109 C 6 XX 0.000000 0.000014 -0.000122 0.000006 -0.000003 110 C 6 YY 0.000001 -0.000005 0.000057 0.000003 -0.000002 111 C 6 ZZ 0.000002 0.000008 0.000012 0.000011 0.000020 112 C 6 XY 0.000000 -0.000011 0.000119 -0.000001 0.000014 113 C 6 XZ 0.000000 0.000000 0.000001 0.000000 0.000001 114 C 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 115 C 7 S 0.000000 0.000000 0.000000 0.000001 0.000012 116 C 7 S 0.000000 0.000000 0.000001 -0.000004 -0.000047 117 C 7 X 0.000010 -0.000001 -0.000001 -0.000014 0.000011 118 C 7 Y -0.000002 -0.000001 0.000001 -0.000041 -0.000001 119 C 7 Z 0.000000 0.000000 0.000000 -0.000001 -0.000002 120 C 7 S 0.000018 0.000004 0.000023 0.000002 0.000119 121 C 7 X -0.000060 0.000005 0.000001 0.000094 0.000096 122 C 7 Y 0.000005 0.000002 -0.000010 0.000148 -0.000133 123 C 7 Z -0.000001 0.000000 0.000000 0.000003 0.000007 124 C 7 S -0.000606 0.000001 -0.000487 -0.001341 -0.000632 125 C 7 X 0.000746 -0.000091 0.000020 -0.002006 0.002018 126 C 7 Y 0.000539 -0.000037 0.000322 0.000013 -0.000705 127 C 7 Z 0.000009 -0.000001 0.000001 -0.000025 -0.000015 128 C 7 XX 0.000014 0.000000 0.000006 -0.000122 -0.000258 129 C 7 YY -0.000005 0.000001 0.000003 0.000057 0.000031 130 C 7 ZZ 0.000008 0.000002 0.000011 0.000012 -0.000014 131 C 7 XY -0.000011 0.000000 -0.000001 0.000120 -0.000034 132 C 7 XZ 0.000000 0.000000 0.000000 -0.000003 -0.000001 133 C 7 YZ 0.000000 0.000000 0.000000 0.000001 0.000000 134 C 8 S 0.000000 0.000000 -0.000001 0.000000 -0.000001 135 C 8 S 0.000000 -0.000001 0.000004 0.000001 0.000002 136 C 8 X 0.000000 -0.000005 0.000003 0.000009 0.000005 137 C 8 Y 0.000000 0.000003 0.000018 -0.000001 0.000000 138 C 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 C 8 S 0.000005 -0.000009 0.000033 -0.000005 0.000074 140 C 8 X -0.000002 0.000027 -0.000016 -0.000042 -0.000039 141 C 8 Y -0.000003 -0.000019 -0.000115 0.000002 -0.000016 142 C 8 Z 0.000000 0.000000 -0.000001 0.000001 0.000000 143 C 8 S -0.000040 0.000409 0.000533 0.000415 -0.000266 144 C 8 X 0.000023 0.000267 -0.000252 0.000545 0.000109 145 C 8 Y 0.000033 -0.000084 -0.000349 -0.000135 0.000311 146 C 8 Z 0.000000 0.000000 -0.000001 -0.000001 -0.000003 147 C 8 XX -0.000001 -0.000004 -0.000021 0.000002 0.000006 148 C 8 YY 0.000000 0.000001 0.000066 0.000003 0.000008 149 C 8 ZZ 0.000003 -0.000003 0.000022 0.000003 0.000032 150 C 8 XY 0.000000 -0.000006 0.000000 0.000002 -0.000007 151 C 8 XZ 0.000000 0.000000 0.000000 0.000000 0.000001 152 C 8 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 153 C 9 S 0.000000 0.000000 0.000000 -0.000001 0.000022 154 C 9 S -0.000001 0.000000 0.000001 0.000004 -0.000064 155 C 9 X 0.000005 0.000000 -0.000009 -0.000003 -0.000125 156 C 9 Y -0.000003 0.000000 0.000001 -0.000019 0.000027 157 C 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 C 9 S -0.000009 0.000005 -0.000004 0.000033 -0.000255 159 C 9 X -0.000027 0.000002 0.000042 0.000017 0.000699 160 C 9 Y 0.000019 0.000003 -0.000002 0.000115 -0.000111 161 C 9 Z -0.000001 0.000000 0.000000 0.000001 0.000001 162 C 9 S 0.000401 -0.000040 0.000390 0.000534 -0.002525 163 C 9 X -0.000261 -0.000023 -0.000525 0.000247 -0.003665 164 C 9 Y 0.000084 -0.000033 0.000129 0.000339 -0.000645 165 C 9 Z -0.000002 0.000000 -0.000002 -0.000002 -0.000002 166 C 9 XX -0.000004 -0.000001 0.000002 -0.000021 0.000489 167 C 9 YY 0.000001 0.000000 0.000003 0.000066 -0.000392 168 C 9 ZZ -0.000003 0.000003 0.000004 0.000022 -0.000181 169 C 9 XY -0.000006 0.000000 0.000002 0.000000 -0.000059 170 C 9 XZ 0.000000 0.000000 0.000000 -0.000001 -0.000001 171 C 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000001 172 C 10 S 0.000000 0.000000 0.000027 0.000000 -0.000002 173 C 10 S 0.000000 0.000000 -0.000096 0.000000 0.000009 174 C 10 X 0.000002 -0.000004 0.000003 0.000007 0.000017 175 C 10 Y 0.000001 0.000004 0.000094 0.000000 0.000006 176 C 10 Z 0.000000 0.000000 0.000000 0.000000 0.000000 177 C 10 S -0.000001 -0.000006 -0.000230 -0.000015 0.000045 178 C 10 X -0.000008 0.000011 -0.000032 -0.000033 -0.000057 179 C 10 Y -0.000002 -0.000012 -0.000683 -0.000001 -0.000010 180 C 10 Z 0.000000 0.000000 -0.000003 0.000000 0.000000 181 C 10 S 0.000085 -0.000252 0.001888 0.000413 -0.001879 182 C 10 X 0.000023 -0.000346 0.000391 -0.000276 0.000536 183 C 10 Y 0.000030 0.000013 0.003155 0.000182 -0.000870 184 C 10 Z 0.000000 0.000005 0.000009 0.000001 -0.000009 185 C 10 XX 0.000003 0.000003 -0.000375 0.000011 0.000067 186 C 10 YY -0.000001 -0.000002 0.000537 -0.000011 0.000022 187 C 10 ZZ 0.000001 -0.000003 -0.000227 -0.000003 0.000029 188 C 10 XY 0.000000 -0.000001 0.000130 -0.000003 -0.000038 189 C 10 XZ 0.000000 0.000000 0.000001 0.000000 -0.000001 190 C 10 YZ 0.000000 0.000000 0.000003 0.000000 0.000000 191 C 11 S 0.000000 0.000000 0.000000 0.000027 0.000009 192 C 11 S 0.000000 0.000000 0.000000 -0.000096 -0.000036 193 C 11 X 0.000004 -0.000002 -0.000007 -0.000003 -0.000009 194 C 11 Y -0.000004 -0.000001 -0.000001 -0.000094 0.000008 195 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000001 196 C 11 S -0.000006 -0.000001 -0.000016 -0.000231 0.000117 197 C 11 X -0.000011 0.000008 0.000033 0.000033 0.000099 198 C 11 Y 0.000012 0.000002 0.000002 0.000682 -0.000168 199 C 11 Z 0.000000 0.000000 -0.000001 -0.000002 -0.000004 200 C 11 S -0.000252 0.000086 0.000426 0.001884 -0.000464 201 C 11 X 0.000345 -0.000023 0.000269 -0.000395 -0.001026 202 C 11 Y -0.000013 -0.000031 -0.000189 -0.003153 -0.000513 203 C 11 Z -0.000002 0.000000 -0.000003 0.000003 0.000027 204 C 11 XX 0.000003 0.000003 0.000011 -0.000375 -0.000034 205 C 11 YY -0.000002 -0.000001 -0.000010 0.000537 -0.000134 206 C 11 ZZ -0.000003 0.000001 -0.000004 -0.000226 0.000001 207 C 11 XY -0.000001 0.000000 -0.000003 0.000130 -0.000087 208 C 11 XZ 0.000000 0.000000 0.000000 0.000000 0.000003 209 C 11 YZ 0.000000 0.000000 0.000000 -0.000003 0.000002 210 C 12 S 0.000000 -0.000003 0.000000 0.000000 0.000000 211 C 12 S 0.000000 0.000008 -0.000001 -0.000001 0.000001 212 C 12 X 0.000000 -0.000015 0.000006 0.000000 0.000003 213 C 12 Y 0.000000 0.000038 -0.000005 -0.000001 0.000005 214 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 215 C 12 S 0.000003 -0.000060 0.000058 -0.000002 0.000027 216 C 12 X 0.000001 0.000048 -0.000073 0.000000 -0.000021 217 C 12 Y 0.000000 -0.000115 0.000029 0.000005 -0.000019 218 C 12 Z 0.000000 0.000000 -0.000002 0.000000 -0.000001 219 C 12 S -0.000080 0.000834 -0.001587 0.000156 -0.000590 220 C 12 X 0.000025 -0.000426 0.000357 -0.000044 0.000516 221 C 12 Y -0.000038 0.000947 -0.000487 0.000108 -0.000116 222 C 12 Z 0.000001 -0.000004 0.000010 0.000000 0.000009 223 C 12 XX 0.000000 -0.000015 0.000066 -0.000002 0.000008 224 C 12 YY 0.000000 0.000048 -0.000027 -0.000004 0.000006 225 C 12 ZZ 0.000001 -0.000006 0.000009 -0.000001 0.000011 226 C 12 XY 0.000000 -0.000030 -0.000027 -0.000001 0.000001 227 C 12 XZ 0.000000 0.000000 0.000001 0.000000 0.000000 228 C 12 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 229 C 13 S -0.000003 0.000000 0.000000 0.000000 -0.000002 230 C 13 S 0.000008 0.000000 -0.000001 -0.000001 0.000009 231 C 13 X 0.000015 0.000000 0.000000 -0.000006 -0.000036 232 C 13 Y -0.000038 0.000000 0.000001 0.000005 -0.000001 233 C 13 Z 0.000000 0.000000 0.000000 0.000000 -0.000001 234 C 13 S -0.000059 0.000003 -0.000001 0.000058 0.000088 235 C 13 X -0.000048 -0.000001 0.000000 0.000074 0.000258 236 C 13 Y 0.000115 0.000000 -0.000005 -0.000030 -0.000040 237 C 13 Z -0.000001 0.000000 0.000000 0.000000 0.000004 238 C 13 S 0.000821 -0.000080 0.000128 -0.001580 0.001180 239 C 13 X 0.000423 -0.000025 0.000040 -0.000356 0.000613 240 C 13 Y -0.000940 0.000038 -0.000091 0.000486 0.000450 241 C 13 Z 0.000005 0.000000 0.000001 -0.000003 0.000020 242 C 13 XX -0.000015 0.000000 -0.000002 0.000066 0.000136 243 C 13 YY 0.000048 0.000000 -0.000004 -0.000026 -0.000007 244 C 13 ZZ -0.000006 0.000001 -0.000001 0.000009 0.000047 245 C 13 XY -0.000030 0.000000 -0.000001 -0.000027 -0.000032 246 C 13 XZ 0.000000 0.000000 0.000000 0.000001 0.000004 247 C 13 YZ -0.000001 0.000000 0.000000 0.000000 0.000000 248 C 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 249 C 14 S 0.000000 0.000001 0.000000 0.000000 -0.000001 250 C 14 X 0.000000 -0.000001 0.000000 0.000002 0.000003 251 C 14 Y 0.000000 -0.000001 0.000002 -0.000002 0.000000 252 C 14 Z 0.000000 0.000000 0.000000 0.000000 0.000000 253 C 14 S 0.000001 0.000011 0.000003 0.000013 0.000001 254 C 14 X 0.000000 0.000009 -0.000003 -0.000006 -0.000012 255 C 14 Y 0.000001 0.000003 -0.000016 0.000013 -0.000006 256 C 14 Z 0.000000 0.000000 0.000000 0.000000 0.000000 257 C 14 S -0.000013 -0.000330 0.000365 -0.000337 -0.000039 258 C 14 X 0.000009 -0.000093 0.000073 -0.000104 0.000150 259 C 14 Y 0.000004 0.000129 -0.000115 0.000280 -0.000013 260 C 14 Z 0.000000 -0.000001 0.000000 0.000001 0.000003 261 C 14 XX 0.000000 0.000007 -0.000005 0.000003 0.000001 262 C 14 YY 0.000000 0.000001 0.000010 0.000004 -0.000005 263 C 14 ZZ 0.000000 0.000004 0.000002 0.000003 0.000000 264 C 14 XY 0.000001 -0.000001 0.000003 -0.000001 0.000004 265 C 14 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 266 C 14 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 267 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000003 268 C 15 S 0.000001 0.000000 0.000000 0.000000 -0.000010 269 C 15 X 0.000001 0.000000 -0.000002 0.000000 -0.000030 270 C 15 Y 0.000001 0.000000 0.000002 -0.000002 0.000011 271 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 272 C 15 S 0.000010 0.000001 0.000012 0.000004 0.000036 273 C 15 X -0.000009 0.000000 0.000006 0.000003 0.000175 274 C 15 Y -0.000003 -0.000001 -0.000012 0.000016 0.000020 275 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 276 C 15 S -0.000320 -0.000013 -0.000313 0.000356 -0.001261 277 C 15 X 0.000091 -0.000009 0.000096 -0.000076 0.000558 278 C 15 Y -0.000124 -0.000004 -0.000266 0.000112 -0.000649 279 C 15 Z 0.000002 0.000000 0.000001 0.000001 -0.000001 280 C 15 XX 0.000007 0.000000 0.000003 -0.000005 0.000048 281 C 15 YY 0.000001 0.000000 0.000003 0.000010 -0.000082 282 C 15 ZZ 0.000004 0.000000 0.000003 0.000002 0.000014 283 C 15 XY -0.000001 0.000001 -0.000001 0.000003 0.000159 284 C 15 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 285 C 15 YZ 0.000000 0.000000 0.000000 0.000000 -0.000001 286 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 287 C 16 S 0.000000 0.000001 -0.000002 0.000001 0.000000 288 C 16 X 0.000000 -0.000004 0.000003 0.000000 0.000002 289 C 16 Y 0.000000 0.000005 0.000004 -0.000001 0.000002 290 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 291 C 16 S 0.000001 0.000024 -0.000005 0.000009 0.000008 292 C 16 X -0.000002 0.000017 -0.000026 0.000001 -0.000015 293 C 16 Y -0.000001 -0.000030 -0.000026 0.000005 -0.000011 294 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 295 C 16 S 0.000031 -0.000616 0.000570 -0.000178 0.000053 296 C 16 X -0.000015 0.000447 -0.000324 0.000093 -0.000106 297 C 16 Y 0.000003 -0.000026 -0.000053 -0.000050 0.000237 298 C 16 Z 0.000000 0.000005 -0.000006 0.000001 -0.000003 299 C 16 XX 0.000000 0.000002 -0.000003 0.000003 -0.000003 300 C 16 YY 0.000000 0.000010 -0.000003 0.000003 -0.000002 301 C 16 ZZ 0.000001 0.000010 -0.000003 0.000004 0.000008 302 C 16 XY 0.000000 0.000012 0.000015 -0.000001 0.000004 303 C 16 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 304 C 16 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 305 C 17 S 0.000000 0.000000 0.000000 0.000000 -0.000001 306 C 17 S 0.000001 0.000000 0.000000 -0.000002 0.000002 307 C 17 X 0.000004 0.000000 0.000000 -0.000003 -0.000010 308 C 17 Y -0.000005 0.000000 0.000001 -0.000004 0.000004 309 C 17 Z 0.000000 0.000000 0.000000 0.000000 0.000000 310 C 17 S 0.000024 0.000001 0.000008 -0.000006 0.000056 311 C 17 X -0.000017 0.000002 0.000000 0.000026 0.000082 312 C 17 Y 0.000030 0.000001 -0.000005 0.000026 -0.000026 313 C 17 Z 0.000001 0.000000 0.000000 0.000000 0.000001 314 C 17 S -0.000603 0.000031 -0.000154 0.000566 0.000476 315 C 17 X -0.000440 0.000015 -0.000080 0.000324 0.000052 316 C 17 Y 0.000024 -0.000003 0.000049 0.000052 0.000128 317 C 17 Z -0.000004 0.000000 -0.000001 0.000002 -0.000008 318 C 17 XX 0.000002 0.000000 0.000003 -0.000003 0.000003 319 C 17 YY 0.000010 0.000000 0.000002 -0.000003 0.000032 320 C 17 ZZ 0.000010 0.000001 0.000003 -0.000003 0.000033 321 C 17 XY 0.000012 0.000000 -0.000001 0.000015 0.000009 322 C 17 XZ 0.000001 0.000000 0.000000 -0.000001 -0.000001 323 C 17 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 324 C 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 325 C 18 S 0.000000 0.000000 0.000001 0.000000 0.000001 326 C 18 X 0.000000 -0.000002 0.000000 0.000002 0.000000 327 C 18 Y 0.000000 0.000005 -0.000002 -0.000001 -0.000001 328 C 18 Z 0.000000 0.000000 0.000000 0.000000 0.000000 329 C 18 S 0.000002 0.000001 0.000027 0.000002 0.000023 330 C 18 X -0.000001 0.000014 -0.000003 -0.000012 -0.000001 331 C 18 Y 0.000001 -0.000029 0.000004 0.000004 0.000002 332 C 18 Z 0.000000 0.000000 0.000000 0.000000 0.000000 333 C 18 S -0.000022 0.000387 -0.000371 0.000261 -0.000378 334 C 18 X 0.000010 -0.000144 0.000202 -0.000055 0.000058 335 C 18 Y 0.000010 -0.000096 0.000149 -0.000078 0.000121 336 C 18 Z 0.000000 -0.000001 0.000003 -0.000001 0.000000 337 C 18 XX 0.000001 -0.000008 0.000005 0.000002 0.000004 338 C 18 YY 0.000000 0.000010 0.000008 -0.000003 0.000004 339 C 18 ZZ 0.000001 0.000003 0.000011 0.000003 0.000012 340 C 18 XY 0.000000 -0.000002 -0.000004 -0.000001 0.000001 341 C 18 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 342 C 18 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 343 C 19 S 0.000000 0.000000 0.000000 0.000000 -0.000002 344 C 19 S 0.000000 0.000000 0.000000 0.000001 0.000009 345 C 19 X 0.000003 0.000000 -0.000002 0.000000 -0.000018 346 C 19 Y -0.000005 0.000000 0.000001 0.000002 0.000006 347 C 19 Z 0.000000 0.000000 0.000000 0.000000 -0.000001 348 C 19 S 0.000001 0.000002 0.000003 0.000027 0.000107 349 C 19 X -0.000015 0.000001 0.000011 0.000003 0.000120 350 C 19 Y 0.000029 -0.000001 -0.000004 -0.000004 -0.000028 351 C 19 Z 0.000000 0.000000 0.000000 0.000000 0.000003 352 C 19 S 0.000376 -0.000022 0.000237 -0.000371 0.000331 353 C 19 X 0.000139 -0.000010 0.000045 -0.000202 -0.000152 354 C 19 Y 0.000091 -0.000010 0.000070 -0.000148 -0.000437 355 C 19 Z 0.000004 0.000000 0.000002 -0.000004 0.000004 356 C 19 XX -0.000007 0.000001 0.000002 0.000005 0.000084 357 C 19 YY 0.000010 0.000000 -0.000003 0.000008 0.000001 358 C 19 ZZ 0.000003 0.000001 0.000003 0.000011 0.000062 359 C 19 XY -0.000002 0.000000 -0.000001 -0.000004 0.000030 360 C 19 XZ 0.000000 0.000000 0.000000 -0.000001 0.000001 361 C 19 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 362 H 20 S 0.000000 0.000001 0.000011 0.000017 0.000011 363 H 20 S 0.000006 0.000004 -0.000079 -0.000093 -0.000165 364 H 20 S -0.000007 0.000004 -0.000013 0.000142 0.000052 365 H 20 X 0.000000 0.000000 -0.000011 -0.000027 -0.000032 366 H 20 Y 0.000000 0.000000 0.000010 0.000007 0.000010 367 H 20 Z 0.000000 0.000000 0.000000 0.000001 0.000001 368 H 21 S 0.000001 0.000000 0.000017 0.000011 0.000251 369 H 21 S 0.000004 0.000006 -0.000092 -0.000079 0.000664 370 H 21 S 0.000004 -0.000007 0.000141 -0.000013 0.000102 371 H 21 X 0.000000 0.000000 0.000027 0.000011 -0.000363 372 H 21 Y 0.000000 0.000000 -0.000007 -0.000010 0.000506 373 H 21 Z 0.000000 0.000000 -0.000001 0.000000 0.000009 374 CL22 S -0.000038 0.409154 0.000000 0.000000 0.000000 375 CL22 S -0.000061 0.656010 -0.000001 0.000000 0.000001 376 CL22 S -0.000002 0.016867 0.000005 0.000000 -0.000006 377 CL22 S 0.000003 -0.008360 -0.000021 -0.000002 0.000026 378 CL22 S -0.000001 0.007285 0.000016 0.000000 -0.000012 379 CL22 S -0.000015 0.001012 -0.000015 0.000029 -0.000135 380 CL22 X 0.000000 -0.000024 0.000000 0.000001 -0.000002 381 CL22 Y -0.000001 0.000073 0.000001 0.000001 -0.000005 382 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 383 CL22 X 0.000000 -0.000009 0.000000 0.000001 -0.000002 384 CL22 Y -0.000001 0.000028 0.000001 0.000001 -0.000005 385 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 386 CL22 X 0.000000 0.000017 -0.000002 -0.000002 0.000009 387 CL22 Y 0.000002 -0.000058 -0.000007 -0.000003 0.000018 388 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 389 CL22 X 0.000001 -0.000014 0.000029 0.000004 -0.000029 390 CL22 Y -0.000004 0.000061 0.000013 0.000009 -0.000037 391 CL22 Z 0.000000 0.000000 0.000000 0.000000 -0.000001 392 CL22 X 0.000000 -0.000090 -0.000083 -0.000006 0.000032 393 CL22 Y -0.000003 0.000241 -0.000041 0.000001 -0.000020 394 CL22 Z 0.000000 0.000001 -0.000002 0.000000 -0.000001 395 CL22 XX 0.000002 -0.002402 -0.000014 -0.000003 0.000028 396 CL22 YY 0.000002 -0.002396 -0.000020 -0.000001 0.000022 397 CL22 ZZ 0.000002 -0.002404 -0.000029 -0.000002 0.000033 398 CL22 XY 0.000000 -0.000001 -0.000006 0.000000 -0.000005 399 CL22 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 400 CL22 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 401 CL23 S 0.409154 0.000038 0.000000 0.000000 0.000000 402 CL23 S 0.656010 0.000061 0.000000 -0.000001 0.000001 403 CL23 S 0.016867 0.000001 0.000000 0.000005 -0.000008 404 CL23 S -0.008360 0.000001 -0.000001 -0.000020 0.000034 405 CL23 S 0.007285 0.000000 0.000000 0.000016 -0.000015 406 CL23 S 0.001010 -0.000015 0.000024 -0.000015 -0.000277 407 CL23 X 0.000024 0.000000 -0.000001 0.000000 -0.000003 408 CL23 Y -0.000073 0.000001 0.000000 -0.000001 0.000008 409 CL23 Z 0.000000 0.000000 0.000000 0.000000 0.000000 410 CL23 X 0.000009 0.000000 -0.000001 0.000000 -0.000003 411 CL23 Y -0.000028 0.000001 0.000000 -0.000001 0.000008 412 CL23 Z 0.000000 0.000000 0.000000 0.000000 0.000000 413 CL23 X -0.000017 0.000000 0.000002 0.000002 0.000011 414 CL23 Y 0.000058 -0.000002 0.000002 0.000007 -0.000026 415 CL23 Z 0.000000 0.000000 0.000000 0.000000 0.000000 416 CL23 X 0.000014 -0.000001 -0.000004 -0.000028 -0.000033 417 CL23 Y -0.000060 0.000004 -0.000008 -0.000013 0.000064 418 CL23 Z 0.000000 0.000000 0.000000 -0.000001 -0.000001 419 CL23 X 0.000089 0.000000 0.000006 0.000083 -0.000047 420 CL23 Y -0.000240 0.000003 0.000000 0.000041 0.000054 421 CL23 Z -0.000002 0.000000 0.000000 0.000001 -0.000001 422 CL23 XX -0.002402 0.000002 -0.000002 -0.000014 0.000038 423 CL23 YY -0.002396 0.000001 -0.000001 -0.000020 0.000033 424 CL23 ZZ -0.002404 0.000002 -0.000002 -0.000029 0.000034 425 CL23 XY 0.000000 0.000000 0.000000 -0.000006 0.000007 426 CL23 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 427 CL23 YZ 0.000000 0.000000 0.000000 0.000000 0.000001 428 H 24 S 0.000000 0.000003 -0.000003 0.000004 -0.000002 429 H 24 S -0.000001 -0.000014 0.000018 -0.000059 0.000030 430 H 24 S 0.000001 -0.000020 0.000019 -0.000086 -0.000010 431 H 24 X 0.000000 0.000001 -0.000007 -0.000004 -0.000004 432 H 24 Y 0.000000 0.000000 -0.000004 0.000007 -0.000002 433 H 24 Z 0.000000 0.000000 0.000000 0.000000 0.000000 434 H 25 S 0.000003 0.000000 0.000004 -0.000003 0.000047 435 H 25 S -0.000013 -0.000001 -0.000056 0.000018 -0.000119 436 H 25 S -0.000019 0.000001 -0.000083 0.000019 -0.000095 437 H 25 X -0.000001 0.000000 0.000004 0.000008 -0.000013 438 H 25 Y 0.000000 0.000000 -0.000007 0.000004 0.000041 439 H 25 Z 0.000000 0.000000 0.000000 0.000000 0.000000 440 H 26 S 0.000000 0.000007 0.000001 0.000002 -0.000001 441 H 26 S 0.000001 -0.000067 0.000029 -0.000018 0.000041 442 H 26 S 0.000002 -0.000100 0.000063 -0.000015 0.000014 443 H 26 X 0.000000 0.000004 -0.000003 0.000002 -0.000003 444 H 26 Y 0.000000 -0.000011 0.000006 0.000001 -0.000005 445 H 26 Z 0.000000 0.000000 0.000000 0.000000 0.000000 446 H 27 S 0.000007 0.000000 0.000002 0.000001 0.000018 447 H 27 S -0.000066 0.000001 -0.000016 0.000029 -0.000029 448 H 27 S -0.000099 0.000002 -0.000013 0.000063 -0.000016 449 H 27 X -0.000003 0.000000 -0.000002 0.000003 0.000009 450 H 27 Y 0.000011 0.000000 -0.000001 -0.000006 -0.000001 451 H 27 Z -0.000001 0.000000 0.000000 0.000001 0.000001 452 H 28 S 0.000001 0.000000 0.000007 0.000002 0.000004 453 H 28 S -0.000003 0.000011 -0.000044 -0.000001 -0.000013 454 H 28 S -0.000003 0.000022 -0.000045 0.000014 -0.000022 455 H 28 X 0.000000 0.000001 0.000002 0.000000 0.000002 456 H 28 Y 0.000000 -0.000001 0.000002 0.000001 0.000002 457 H 28 Z 0.000000 0.000000 0.000000 0.000000 0.000000 458 H 29 S 0.000001 0.000001 0.000002 0.000007 0.000027 459 H 29 S 0.000010 -0.000003 -0.000003 -0.000043 -0.000223 460 H 29 S 0.000020 -0.000003 0.000012 -0.000045 -0.000139 461 H 29 X -0.000001 0.000000 0.000000 -0.000002 -0.000017 462 H 29 Y 0.000001 0.000000 -0.000001 -0.000002 -0.000026 463 H 29 Z 0.000000 0.000000 0.000000 0.000000 0.000000 464 O 30 S 0.000000 0.000000 0.551761 -0.000512 -0.000001 465 O 30 S 0.000000 -0.000001 0.466305 -0.000433 0.000004 466 O 30 X 0.000000 0.000000 0.000051 0.000001 -0.000001 467 O 30 Y 0.000000 0.000000 0.001563 -0.000003 0.000001 468 O 30 Z 0.000000 0.000000 0.000008 0.000000 0.000000 469 O 30 S 0.000000 -0.000003 0.020734 -0.000021 0.000008 470 O 30 X 0.000000 -0.000001 -0.000066 -0.000006 0.000012 471 O 30 Y 0.000000 -0.000002 -0.001009 0.000007 -0.000004 472 O 30 Z 0.000000 0.000000 -0.000005 0.000000 -0.000001 473 O 30 S 0.000007 0.000043 0.002926 0.000023 -0.000154 474 O 30 X -0.000002 0.000039 0.000064 0.000036 -0.000114 475 O 30 Y 0.000001 0.000007 0.000811 -0.000010 0.000018 476 O 30 Z 0.000000 -0.000001 0.000005 0.000000 0.000002 477 O 30 XX 0.000000 -0.000003 -0.006040 0.000005 0.000012 478 O 30 YY 0.000000 -0.000004 -0.006156 0.000006 0.000009 479 O 30 ZZ 0.000000 -0.000002 -0.006064 0.000005 0.000012 480 O 30 XY 0.000000 0.000001 -0.000011 0.000003 -0.000009 481 O 30 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 482 O 30 YZ 0.000000 0.000000 -0.000001 0.000000 0.000000 6 7 8 9 10 -14.3719 -10.2757 -10.2756 -10.2598 -10.2595 A A A A A 1 O 1 S -0.000001 -0.000001 -0.000076 0.000001 0.000000 2 O 1 S 0.000004 -0.000001 -0.000211 -0.000002 -0.000001 3 O 1 X 0.000001 -0.000007 -0.000024 -0.000003 -0.000001 4 O 1 Y -0.000001 0.000000 -0.000151 0.000005 0.000001 5 O 1 Z 0.000000 0.000000 0.000003 0.000000 0.000000 6 O 1 S 0.000008 -0.000007 0.000129 -0.000020 -0.000009 7 O 1 X -0.000011 0.000028 -0.000021 0.000021 0.000003 8 O 1 Y 0.000004 -0.000012 -0.000603 -0.000022 -0.000004 9 O 1 Z 0.000002 0.000000 -0.000007 -0.000002 0.000000 10 O 1 S -0.000152 0.000239 0.004457 0.000216 0.000131 11 O 1 X 0.000114 -0.000042 -0.000076 -0.000218 0.000015 12 O 1 Y -0.000018 -0.000046 -0.001171 -0.000058 -0.000014 13 O 1 Z -0.000005 0.000001 0.000035 0.000005 0.000001 14 O 1 XX 0.000012 -0.000007 -0.000280 -0.000009 -0.000006 15 O 1 YY 0.000009 0.000003 -0.000072 -0.000003 -0.000004 16 O 1 ZZ 0.000012 0.000003 -0.000323 -0.000014 -0.000004 17 O 1 XY -0.000009 0.000000 0.000002 0.000017 -0.000001 18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 -0.000002 0.000000 0.000000 20 N 2 S 0.557927 0.000007 -0.000002 0.000000 -0.000002 21 N 2 S 0.462059 -0.000034 0.000011 0.000002 0.000008 22 N 2 X 0.000151 0.000012 0.000012 0.000002 -0.000003 23 N 2 Y -0.000286 -0.000023 0.000000 0.000000 0.000004 24 N 2 Z 0.000030 0.000000 0.000000 0.000000 0.000001 25 N 2 S 0.020853 -0.000172 -0.000004 0.000014 0.000041 26 N 2 X -0.000196 -0.000069 -0.000042 -0.000011 0.000009 27 N 2 Y 0.000356 0.000056 0.000004 -0.000002 -0.000034 28 N 2 Z -0.000020 0.000001 0.000000 0.000001 -0.000003 29 N 2 S 0.010191 0.002858 -0.000036 -0.000217 0.000268 30 N 2 X 0.001739 0.000740 -0.000283 0.000191 0.000162 31 N 2 Y -0.002264 -0.001342 -0.000066 -0.000020 0.000864 32 N 2 Z 0.000007 -0.000003 0.000001 -0.000005 0.000008 33 N 2 XX -0.007398 -0.000060 0.000033 0.000008 0.000047 34 N 2 YY -0.007433 -0.000162 0.000064 0.000000 0.000026 35 N 2 ZZ -0.007139 -0.000115 0.000010 0.000010 0.000029 36 N 2 XY 0.000063 0.000048 0.000019 0.000001 -0.000011 37 N 2 XZ 0.000003 0.000002 -0.000001 0.000000 0.000000 38 N 2 YZ -0.000002 -0.000001 0.000000 0.000000 0.000001 39 N 3 S 0.000016 -0.000002 0.000007 -0.000002 0.000000 40 N 3 S 0.000022 0.000010 -0.000034 0.000008 0.000002 41 N 3 X -0.000019 -0.000012 -0.000011 0.000003 -0.000002 42 N 3 Y -0.000008 0.000001 0.000023 -0.000004 0.000000 43 N 3 Z 0.000000 0.000000 0.000000 -0.000001 0.000000 44 N 3 S -0.000006 -0.000007 -0.000172 0.000041 0.000014 45 N 3 X 0.000069 0.000043 0.000069 -0.000009 0.000011 46 N 3 Y 0.000033 -0.000006 -0.000056 0.000034 0.000002 47 N 3 Z -0.000001 0.000000 0.000000 0.000003 0.000000 48 N 3 S 0.000321 0.000015 0.002858 0.000251 -0.000216 49 N 3 X 0.000356 0.000272 -0.000744 -0.000160 -0.000192 50 N 3 Y -0.000131 0.000092 0.001335 -0.000857 0.000020 51 N 3 Z -0.000006 -0.000005 0.000004 -0.000001 0.000003 52 N 3 XX 0.000034 0.000032 -0.000061 0.000047 0.000008 53 N 3 YY 0.000021 0.000061 -0.000163 0.000026 0.000000 54 N 3 ZZ 0.000019 0.000008 -0.000115 0.000030 0.000010 55 N 3 XY 0.000026 0.000020 0.000048 -0.000011 0.000001 56 N 3 XZ 0.000000 -0.000001 0.000002 -0.000001 0.000000 57 N 3 YZ 0.000000 0.000000 -0.000002 0.000000 0.000000 58 C 4 S 0.000024 0.002399 0.000010 -0.000004 -0.000004 59 C 4 S -0.000071 0.001976 -0.000018 -0.000003 0.000005 60 C 4 X -0.000047 -0.000123 -0.000010 0.000000 0.000000 61 C 4 Y -0.000132 0.000076 0.000011 -0.000002 0.000004 62 C 4 Z 0.000001 0.000001 0.000002 0.000000 0.000001 63 C 4 S -0.000304 0.000275 0.000183 0.000007 0.000131 64 C 4 X 0.000364 0.001086 -0.000060 -0.000006 0.000036 65 C 4 Y 0.000748 -0.000759 -0.000027 0.000007 0.000001 66 C 4 Z -0.000006 -0.000011 -0.000006 -0.000001 -0.000004 67 C 4 S 0.002279 -0.004058 -0.006472 0.000428 -0.001013 68 C 4 X -0.004195 -0.009181 0.002961 -0.000742 0.000139 69 C 4 Y -0.004426 -0.000698 0.001098 0.000313 0.001140 70 C 4 Z 0.000057 0.000097 -0.000006 0.000008 -0.000004 71 C 4 XX -0.000357 0.000551 -0.000065 0.000011 0.000007 72 C 4 YY 0.000422 0.000371 -0.000124 0.000004 0.000060 73 C 4 ZZ -0.000200 -0.000027 0.000051 0.000003 0.000052 74 C 4 XY 0.000282 -0.000501 0.000030 0.000000 -0.000010 75 C 4 XZ 0.000002 -0.000006 0.000002 0.000000 0.000000 76 C 4 YZ -0.000004 0.000007 0.000000 0.000000 0.000000 77 C 5 S 0.000004 0.000056 0.002399 -0.000004 -0.000005 78 C 5 S -0.000015 0.000020 0.001977 0.000005 -0.000003 79 C 5 X -0.000045 0.000012 0.000123 0.000000 -0.000001 80 C 5 Y -0.000013 -0.000012 -0.000076 -0.000004 0.000002 81 C 5 Z 0.000000 -0.000001 -0.000002 -0.000001 0.000000 82 C 5 S 0.000136 0.000189 0.000271 0.000132 0.000007 83 C 5 X 0.000380 0.000039 -0.001086 -0.000037 0.000006 84 C 5 Y 0.000096 0.000042 0.000758 -0.000001 -0.000007 85 C 5 Z -0.000003 0.000002 0.000016 0.000004 0.000001 86 C 5 S -0.003534 -0.006576 -0.003944 -0.001017 0.000440 87 C 5 X -0.004264 -0.002804 0.009207 -0.000122 0.000750 88 C 5 Y 0.000979 -0.001089 0.000712 -0.001137 -0.000311 89 C 5 Z 0.000038 0.000021 -0.000123 0.000001 -0.000010 90 C 5 XX 0.000067 -0.000054 0.000553 0.000007 0.000011 91 C 5 YY -0.000059 -0.000116 0.000373 0.000060 0.000004 92 C 5 ZZ 0.000020 0.000051 -0.000028 0.000052 0.000003 93 C 5 XY 0.000159 0.000021 -0.000502 -0.000010 0.000001 94 C 5 XZ -0.000001 0.000002 -0.000005 0.000000 0.000000 95 C 5 YZ -0.000001 0.000001 0.000011 0.000000 0.000000 96 C 6 S 0.000012 0.001198 -0.000013 -0.000001 0.002687 97 C 6 S -0.000046 0.001026 -0.000008 0.000000 0.002243 98 C 6 X -0.000011 0.000127 0.000003 0.000001 -0.000059 99 C 6 Y 0.000001 0.000035 0.000005 0.000003 -0.000025 100 C 6 Z 0.000001 0.000001 0.000000 0.000000 0.000000 101 C 6 S 0.000119 0.000535 0.000061 0.000010 0.000954 102 C 6 X -0.000098 -0.001204 -0.000023 -0.000005 0.001508 103 C 6 Y 0.000133 -0.000583 -0.000016 -0.000017 -0.000063 104 C 6 Z -0.000002 -0.000003 -0.000001 0.000000 0.000014 105 C 6 S -0.000651 -0.009996 -0.000765 -0.000379 -0.011827 106 C 6 X -0.002020 0.007673 0.000950 0.000419 -0.007171 107 C 6 Y 0.000695 -0.000153 0.000185 0.000400 -0.004382 108 C 6 Z -0.000001 0.000007 0.000009 0.000001 -0.000078 109 C 6 XX -0.000258 0.000731 -0.000003 0.000001 0.000957 110 C 6 YY 0.000031 0.000454 0.000003 0.000003 0.000256 111 C 6 ZZ -0.000014 0.000114 0.000030 0.000005 0.000163 112 C 6 XY -0.000035 0.000451 -0.000002 -0.000003 -0.000222 113 C 6 XZ -0.000003 -0.000001 0.000000 0.000000 0.000009 114 C 6 YZ 0.000001 0.000001 0.000000 0.000000 -0.000004 115 C 7 S 0.000000 0.000010 0.001213 0.002665 0.000000 116 C 7 S 0.000000 0.000011 0.001038 0.002225 0.000000 117 C 7 X -0.000010 -0.000006 -0.000126 0.000059 -0.000001 118 C 7 Y -0.000006 -0.000005 -0.000034 0.000025 -0.000003 119 C 7 Z 0.000000 -0.000001 -0.000002 0.000002 0.000000 120 C 7 S 0.000029 0.000071 0.000539 0.000949 0.000010 121 C 7 X 0.000071 0.000046 0.001207 -0.001506 0.000005 122 C 7 Y 0.000027 0.000027 0.000584 0.000063 0.000017 123 C 7 Z 0.000001 0.000002 0.000012 -0.000020 0.000001 124 C 7 S 0.000845 -0.000952 -0.010000 -0.011739 -0.000383 125 C 7 X -0.000566 -0.001102 -0.007655 0.007127 -0.000423 126 C 7 Y -0.000060 -0.000183 0.000163 0.004351 -0.000401 127 C 7 Z -0.000005 -0.000015 -0.000068 0.000073 -0.000006 128 C 7 XX -0.000003 0.000011 0.000733 0.000956 0.000002 129 C 7 YY -0.000002 0.000012 0.000455 0.000255 0.000003 130 C 7 ZZ 0.000020 0.000032 0.000113 0.000163 0.000005 131 C 7 XY 0.000014 0.000006 0.000450 -0.000222 -0.000003 132 C 7 XZ 0.000001 0.000000 0.000001 0.000010 0.000000 133 C 7 YZ 0.000000 0.000000 0.000005 -0.000004 0.000000 134 C 8 S 0.000022 0.000035 -0.000005 0.000003 0.000088 135 C 8 S -0.000065 -0.000032 0.000001 0.000001 0.000030 136 C 8 X 0.000125 -0.000036 0.000013 -0.000002 0.000019 137 C 8 Y -0.000027 -0.000020 -0.000004 0.000001 -0.000021 138 C 8 Z 0.000000 0.000000 0.000000 0.000000 -0.000001 139 C 8 S -0.000254 -0.000125 0.000048 -0.000003 -0.000117 140 C 8 X -0.000701 0.000238 -0.000072 0.000016 -0.000037 141 C 8 Y 0.000111 0.000027 -0.000001 -0.000004 0.000044 142 C 8 Z -0.000001 -0.000002 0.000001 0.000000 0.000002 143 C 8 S -0.002512 0.003557 0.000380 -0.000287 0.006772 144 C 8 X 0.003674 -0.000126 0.000400 -0.000205 0.004030 145 C 8 Y 0.000643 -0.002763 0.000224 -0.000053 -0.001357 146 C 8 Z 0.000017 0.000003 -0.000007 0.000002 -0.000001 147 C 8 XX 0.000491 -0.000227 0.000009 -0.000010 -0.000164 148 C 8 YY -0.000393 -0.000223 0.000024 -0.000002 -0.000129 149 C 8 ZZ -0.000182 -0.000099 0.000026 -0.000001 -0.000079 150 C 8 XY -0.000058 -0.000069 -0.000012 0.000002 0.000038 151 C 8 XZ -0.000001 -0.000001 0.000001 0.000000 -0.000003 152 C 8 YZ -0.000002 -0.000001 0.000000 0.000000 -0.000001 153 C 9 S -0.000001 -0.000004 0.000035 0.000085 0.000003 154 C 9 S 0.000002 0.000000 -0.000031 0.000029 0.000001 155 C 9 X -0.000005 -0.000012 0.000036 -0.000019 0.000002 156 C 9 Y 0.000000 0.000004 0.000020 0.000021 -0.000001 157 C 9 Z 0.000000 0.000000 -0.000002 0.000001 0.000000 158 C 9 S 0.000074 0.000046 -0.000125 -0.000114 -0.000003 159 C 9 X 0.000039 0.000068 -0.000238 0.000037 -0.000016 160 C 9 Y 0.000016 0.000001 -0.000028 -0.000045 0.000004 161 C 9 Z 0.000000 0.000000 0.000006 -0.000006 0.000000 162 C 9 S -0.000267 0.000447 0.003549 0.006709 -0.000288 163 C 9 X -0.000105 -0.000394 0.000128 -0.003971 0.000206 164 C 9 Y -0.000310 -0.000175 0.002765 0.001362 0.000055 165 C 9 Z 0.000005 0.000004 -0.000031 -0.000015 0.000001 166 C 9 XX 0.000006 0.000004 -0.000226 -0.000164 -0.000010 167 C 9 YY 0.000008 0.000020 -0.000225 -0.000128 -0.000002 168 C 9 ZZ 0.000032 0.000024 -0.000099 -0.000077 -0.000001 169 C 9 XY -0.000007 -0.000014 -0.000069 0.000038 0.000002 170 C 9 XZ 0.000001 0.000000 -0.000004 -0.000003 0.000000 171 C 9 YZ 0.000000 0.000000 -0.000002 0.000000 0.000000 172 C 10 S 0.000009 0.563634 -0.005391 -0.000001 0.000003 173 C 10 S -0.000036 0.459463 -0.004396 -0.000002 -0.000012 174 C 10 X 0.000009 -0.000104 0.000020 0.000007 0.000002 175 C 10 Y -0.000008 -0.000081 0.000002 -0.000001 0.000005 176 C 10 Z 0.000000 0.000000 -0.000001 0.000000 0.000000 177 C 10 S 0.000117 0.021618 -0.000242 -0.000025 0.000011 178 C 10 X -0.000099 -0.000015 -0.000109 -0.000040 0.000051 179 C 10 Y 0.000168 -0.000562 0.000003 0.000008 -0.000018 180 C 10 Z 0.000001 -0.000003 0.000003 0.000000 0.000001 181 C 10 S -0.000465 0.017353 0.000808 0.000914 -0.002417 182 C 10 X 0.001022 0.001471 0.000379 0.000298 -0.001695 183 C 10 Y 0.000512 0.010119 0.000574 0.000458 -0.000339 184 C 10 Z -0.000011 0.000029 -0.000012 0.000000 0.000025 185 C 10 XX -0.000034 -0.008901 0.000113 0.000001 -0.000015 186 C 10 YY -0.000134 -0.008792 0.000064 -0.000008 -0.000069 187 C 10 ZZ 0.000001 -0.008402 0.000069 -0.000006 0.000003 188 C 10 XY -0.000087 -0.000018 -0.000022 0.000002 0.000040 189 C 10 XZ 0.000002 0.000004 0.000000 0.000000 0.000001 190 C 10 YZ 0.000001 -0.000003 0.000000 0.000000 0.000002 191 C 11 S -0.000002 0.005391 0.563634 0.000003 -0.000001 192 C 11 S 0.000009 0.004393 0.459463 -0.000012 -0.000002 193 C 11 X -0.000017 -0.000018 0.000103 -0.000002 -0.000007 194 C 11 Y -0.000006 -0.000001 0.000079 -0.000005 0.000001 195 C 11 Z 0.000000 0.000001 0.000001 -0.000001 0.000000 196 C 11 S 0.000045 0.000171 0.021621 0.000011 -0.000025 197 C 11 X 0.000057 0.000109 0.000016 -0.000052 0.000040 198 C 11 Y 0.000010 0.000008 0.000565 0.000017 -0.000008 199 C 11 Z -0.000001 -0.000003 0.000013 0.000002 -0.000001 200 C 11 S -0.001867 0.001141 0.017343 -0.002396 0.000919 201 C 11 X -0.000537 -0.000408 -0.001467 0.001693 -0.000299 202 C 11 Y 0.000864 -0.000767 -0.010102 0.000329 -0.000461 203 C 11 Z 0.000013 0.000002 -0.000060 -0.000010 -0.000001 204 C 11 XX 0.000067 -0.000057 -0.008904 -0.000015 0.000001 205 C 11 YY 0.000021 -0.000104 -0.008794 -0.000069 -0.000008 206 C 11 ZZ 0.000028 -0.000092 -0.008402 0.000003 -0.000007 207 C 11 XY -0.000038 -0.000023 -0.000019 0.000040 0.000002 208 C 11 XZ -0.000001 0.000000 0.000003 -0.000002 0.000000 209 C 11 YZ 0.000000 0.000001 -0.000002 0.000002 0.000000 210 C 12 S -0.000002 -0.000003 0.000001 -0.000012 0.563663 211 C 12 S 0.000009 -0.000018 0.000000 -0.000010 0.459536 212 C 12 X 0.000036 0.000001 -0.000002 -0.000001 0.000085 213 C 12 Y 0.000001 0.000014 0.000002 0.000001 -0.000683 214 C 12 Z 0.000000 -0.000001 0.000000 0.000000 -0.000004 215 C 12 S 0.000087 0.000071 0.000011 0.000003 0.021696 216 C 12 X -0.000258 -0.000043 0.000007 0.000005 0.000361 217 C 12 Y 0.000040 -0.000099 -0.000002 0.000000 -0.000393 218 C 12 Z -0.000003 0.000004 0.000000 0.000000 0.000008 219 C 12 S 0.001196 -0.002712 -0.000520 -0.000280 0.019694 220 C 12 X -0.000616 0.001338 0.000150 -0.000032 -0.003911 221 C 12 Y -0.000441 -0.000024 -0.000231 -0.000235 0.006725 222 C 12 Z -0.000019 0.000027 0.000002 0.000000 -0.000049 223 C 12 XX 0.000136 -0.000017 0.000002 0.000002 -0.008819 224 C 12 YY -0.000008 -0.000114 -0.000006 -0.000002 -0.008432 225 C 12 ZZ 0.000047 0.000038 0.000003 0.000002 -0.008231 226 C 12 XY -0.000033 0.000009 0.000002 0.000001 -0.000126 227 C 12 XZ 0.000003 -0.000003 0.000000 0.000000 -0.000007 228 C 12 YZ -0.000001 0.000002 0.000000 0.000000 -0.000004 229 C 13 S 0.000000 0.000001 -0.000002 0.563664 0.000012 230 C 13 S 0.000001 0.000000 -0.000018 0.459538 0.000010 231 C 13 X -0.000003 0.000002 -0.000001 -0.000084 0.000001 232 C 13 Y -0.000005 -0.000003 -0.000014 0.000683 -0.000001 233 C 13 Z 0.000000 0.000000 0.000002 0.000009 0.000000 234 C 13 S 0.000027 0.000013 0.000072 0.021694 0.000004 235 C 13 X 0.000020 -0.000007 0.000043 -0.000361 -0.000005 236 C 13 Y 0.000019 0.000004 0.000099 0.000391 0.000000 237 C 13 Z 0.000002 0.000000 -0.000006 -0.000021 0.000000 238 C 13 S -0.000597 -0.000578 -0.002704 0.019565 -0.000281 239 C 13 X -0.000516 -0.000179 -0.001340 0.003883 0.000031 240 C 13 Y 0.000119 0.000233 0.000021 -0.006658 0.000235 241 C 13 Z -0.000009 -0.000001 -0.000005 0.000091 0.000001 242 C 13 XX 0.000008 0.000002 -0.000017 -0.008815 0.000002 243 C 13 YY 0.000006 -0.000008 -0.000113 -0.008427 -0.000002 244 C 13 ZZ 0.000012 0.000004 0.000039 -0.008226 0.000002 245 C 13 XY 0.000001 0.000002 0.000009 -0.000126 0.000001 246 C 13 XZ 0.000000 0.000000 -0.000002 -0.000004 0.000000 247 C 13 YZ 0.000000 0.000000 0.000000 -0.000006 0.000000 248 C 14 S 0.000003 -0.000001 0.000000 0.000000 -0.000031 249 C 14 S -0.000010 0.000004 0.000000 0.000000 0.000001 250 C 14 X 0.000030 0.000005 0.000003 0.000001 0.000003 251 C 14 Y -0.000011 -0.000005 0.000001 0.000001 -0.000011 252 C 14 Z 0.000000 0.000000 0.000000 0.000000 0.000000 253 C 14 S 0.000037 0.000110 0.000020 -0.000002 0.000219 254 C 14 X -0.000174 -0.000026 -0.000010 -0.000004 -0.000022 255 C 14 Y -0.000019 -0.000022 -0.000005 -0.000007 0.000079 256 C 14 Z 0.000001 0.000000 0.000000 0.000000 0.000001 257 C 14 S -0.001277 -0.000132 -0.000384 0.000251 -0.005754 258 C 14 X -0.000563 -0.001179 0.000101 0.000010 -0.001522 259 C 14 Y 0.000658 0.000525 0.000360 -0.000109 0.003275 260 C 14 Z -0.000006 -0.000010 0.000004 -0.000001 -0.000005 261 C 14 XX 0.000049 0.000065 -0.000001 -0.000001 0.000072 262 C 14 YY -0.000082 0.000021 0.000001 -0.000001 0.000155 263 C 14 ZZ 0.000014 0.000033 0.000006 0.000000 0.000089 264 C 14 XY 0.000159 0.000029 -0.000002 0.000002 -0.000036 265 C 14 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 266 C 14 YZ 0.000000 0.000000 0.000000 0.000000 -0.000001 267 C 15 S 0.000000 0.000000 -0.000001 -0.000031 0.000000 268 C 15 S -0.000001 0.000000 0.000004 0.000001 0.000000 269 C 15 X -0.000003 -0.000003 -0.000005 -0.000002 -0.000001 270 C 15 Y 0.000000 0.000000 0.000005 0.000010 -0.000001 271 C 15 Z 0.000000 0.000000 0.000001 0.000000 0.000000 272 C 15 S 0.000001 0.000022 0.000109 0.000217 -0.000002 273 C 15 X 0.000012 0.000010 0.000026 0.000021 0.000004 274 C 15 Y 0.000006 0.000005 0.000021 -0.000077 0.000007 275 C 15 Z 0.000000 0.000000 -0.000003 -0.000001 0.000000 276 C 15 S -0.000035 -0.000385 -0.000125 -0.005662 0.000253 277 C 15 X -0.000151 -0.000081 0.001179 0.001506 -0.000009 278 C 15 Y 0.000014 -0.000369 -0.000516 -0.003228 0.000110 279 C 15 Z -0.000004 -0.000002 0.000032 0.000019 0.000000 280 C 15 XX 0.000001 0.000000 0.000065 0.000072 -0.000001 281 C 15 YY -0.000005 0.000002 0.000022 0.000153 -0.000001 282 C 15 ZZ 0.000000 0.000007 0.000033 0.000088 0.000000 283 C 15 XY 0.000004 -0.000001 0.000029 -0.000036 0.000002 284 C 15 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 285 C 15 YZ 0.000000 0.000000 0.000001 0.000003 0.000000 286 C 16 S -0.000001 -0.000002 0.000000 0.000000 0.002429 287 C 16 S 0.000002 0.000004 0.000000 0.000000 0.002040 288 C 16 X 0.000010 -0.000004 0.000001 0.000001 -0.000014 289 C 16 Y -0.000004 0.000009 0.000002 0.000001 -0.000020 290 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 291 C 16 S 0.000057 0.000107 0.000018 0.000000 0.000946 292 C 16 X -0.000082 -0.000009 -0.000009 -0.000006 -0.000620 293 C 16 Y 0.000026 -0.000066 -0.000008 -0.000004 -0.000784 294 C 16 Z -0.000001 -0.000001 0.000000 0.000000 -0.000007 295 C 16 S 0.000459 -0.000525 0.000009 0.000240 -0.010534 296 C 16 X -0.000042 0.000471 0.000005 -0.000082 0.006007 297 C 16 Y -0.000130 0.000196 -0.000057 -0.000044 -0.000745 298 C 16 Z 0.000002 0.000004 0.000001 -0.000001 0.000077 299 C 16 XX 0.000003 0.000043 0.000003 -0.000001 0.000623 300 C 16 YY 0.000032 0.000028 0.000002 0.000000 0.000690 301 C 16 ZZ 0.000034 0.000041 0.000011 0.000001 0.000148 302 C 16 XY 0.000010 0.000032 0.000000 0.000001 0.000344 303 C 16 XZ 0.000000 0.000000 0.000000 0.000000 0.000007 304 C 16 YZ 0.000000 0.000001 0.000000 0.000000 0.000004 305 C 17 S 0.000000 -0.000001 -0.000001 0.002404 0.000000 306 C 17 S 0.000000 0.000000 0.000004 0.002020 0.000000 307 C 17 X -0.000002 -0.000001 0.000004 0.000013 -0.000001 308 C 17 Y -0.000002 -0.000002 -0.000009 0.000020 -0.000001 309 C 17 Z 0.000000 0.000000 0.000000 -0.000002 0.000000 310 C 17 S 0.000008 0.000020 0.000106 0.000938 0.000000 311 C 17 X 0.000015 0.000010 0.000009 0.000620 0.000006 312 C 17 Y 0.000011 0.000010 0.000065 0.000782 0.000004 313 C 17 Z 0.000000 0.000000 0.000000 0.000006 0.000000 314 C 17 S 0.000056 0.000002 -0.000516 -0.010417 0.000240 315 C 17 X 0.000108 -0.000011 -0.000464 -0.005945 0.000082 316 C 17 Y -0.000236 0.000051 -0.000202 0.000733 0.000043 317 C 17 Z 0.000003 -0.000001 -0.000009 -0.000059 -0.000001 318 C 17 XX -0.000003 0.000004 0.000043 0.000620 -0.000001 319 C 17 YY -0.000003 0.000002 0.000028 0.000689 0.000000 320 C 17 ZZ 0.000008 0.000011 0.000041 0.000147 0.000001 321 C 17 XY 0.000003 0.000001 0.000032 0.000345 0.000001 322 C 17 XZ 0.000000 0.000000 0.000001 0.000010 0.000000 323 C 17 YZ 0.000000 0.000000 0.000000 -0.000003 0.000000 324 C 18 S -0.000002 0.000001 0.000000 0.000000 0.000030 325 C 18 S 0.000009 -0.000002 0.000000 0.000000 -0.000020 326 C 18 X 0.000018 -0.000001 0.000002 0.000000 -0.000011 327 C 18 Y -0.000005 0.000001 -0.000001 0.000000 -0.000013 328 C 18 Z 0.000000 0.000000 0.000000 0.000000 -0.000001 329 C 18 S 0.000106 0.000040 0.000016 0.000008 -0.000144 330 C 18 X -0.000120 -0.000007 -0.000014 0.000001 0.000017 331 C 18 Y 0.000027 -0.000032 0.000005 0.000000 -0.000033 332 C 18 Z -0.000001 -0.000001 0.000000 0.000000 0.000002 333 C 18 S 0.000351 0.001036 0.000051 -0.000130 0.007653 334 C 18 X 0.000145 -0.000497 0.000033 0.000071 -0.002210 335 C 18 Y 0.000429 0.000169 -0.000093 0.000059 -0.002910 336 C 18 Z 0.000002 0.000000 0.000000 0.000001 -0.000016 337 C 18 XX 0.000084 -0.000013 0.000004 0.000002 -0.000120 338 C 18 YY 0.000001 -0.000005 -0.000002 0.000002 -0.000236 339 C 18 ZZ 0.000061 0.000024 0.000011 0.000004 -0.000074 340 C 18 XY 0.000031 -0.000007 -0.000002 0.000000 -0.000072 341 C 18 XZ 0.000001 -0.000001 0.000000 0.000000 -0.000002 342 C 18 YZ 0.000001 0.000000 0.000000 0.000000 -0.000001 343 C 19 S 0.000000 0.000000 0.000001 0.000029 0.000000 344 C 19 S 0.000001 0.000000 -0.000002 -0.000020 0.000000 345 C 19 X 0.000000 -0.000002 0.000001 0.000011 0.000000 346 C 19 Y 0.000001 0.000001 -0.000001 0.000013 0.000000 347 C 19 Z 0.000000 0.000000 0.000000 0.000000 0.000000 348 C 19 S 0.000023 0.000017 0.000040 -0.000139 0.000008 349 C 19 X 0.000001 0.000014 0.000006 -0.000019 -0.000001 350 C 19 Y -0.000002 -0.000004 0.000031 0.000030 0.000000 351 C 19 Z 0.000000 0.000001 0.000001 -0.000002 0.000000 352 C 19 S -0.000380 0.000066 0.001025 0.007563 -0.000131 353 C 19 X -0.000059 -0.000025 0.000495 0.002165 -0.000071 354 C 19 Y -0.000120 0.000088 -0.000178 0.002861 -0.000059 355 C 19 Z -0.000004 0.000000 0.000006 0.000078 -0.000001 356 C 19 XX 0.000004 0.000003 -0.000013 -0.000119 0.000002 357 C 19 YY 0.000004 -0.000002 -0.000005 -0.000234 0.000002 358 C 19 ZZ 0.000012 0.000011 0.000024 -0.000072 0.000004 359 C 19 XY 0.000001 -0.000002 -0.000007 -0.000071 0.000000 360 C 19 XZ 0.000000 0.000000 -0.000001 0.000004 0.000000 361 C 19 YZ 0.000000 0.000000 0.000001 0.000003 0.000000 362 H 20 S 0.000252 0.000017 0.000018 -0.000003 0.000019 363 H 20 S 0.000665 0.000206 -0.000135 0.000083 -0.000322 364 H 20 S 0.000103 0.000318 0.000349 -0.000021 0.000069 365 H 20 X 0.000363 0.000066 -0.000045 0.000007 -0.000027 366 H 20 Y -0.000508 0.000023 0.000018 -0.000008 0.000032 367 H 20 Z -0.000011 -0.000003 0.000001 0.000000 0.000001 368 H 21 S 0.000011 0.000018 0.000017 0.000018 -0.000003 369 H 21 S -0.000164 -0.000132 0.000206 -0.000318 0.000083 370 H 21 S 0.000052 0.000355 0.000310 0.000067 -0.000021 371 H 21 X 0.000032 0.000044 -0.000067 0.000026 -0.000007 372 H 21 Y -0.000010 -0.000018 -0.000023 -0.000032 0.000008 373 H 21 Z -0.000001 -0.000001 0.000003 -0.000001 0.000000 374 CL22 S 0.000000 0.000000 0.000000 0.000000 -0.000007 375 CL22 S 0.000001 0.000000 0.000000 0.000000 -0.000012 376 CL22 S -0.000008 0.000000 -0.000003 -0.000001 -0.000052 377 CL22 S 0.000034 -0.000001 0.000012 0.000002 0.000384 378 CL22 S -0.000015 -0.000040 -0.000001 0.000004 -0.000867 379 CL22 S -0.000274 0.000134 -0.000108 -0.000066 0.000961 380 CL22 X 0.000003 -0.000003 0.000001 0.000001 -0.000003 381 CL22 Y -0.000008 0.000008 -0.000003 -0.000001 0.000014 382 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 383 CL22 X 0.000003 -0.000002 0.000001 0.000001 -0.000002 384 CL22 Y -0.000008 0.000007 -0.000003 -0.000001 0.000013 385 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 386 CL22 X -0.000010 0.000012 -0.000003 -0.000004 0.000104 387 CL22 Y 0.000026 -0.000037 0.000011 0.000004 -0.000317 388 CL22 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 389 CL22 X 0.000032 -0.000024 0.000008 0.000014 -0.000363 390 CL22 Y -0.000064 0.000096 -0.000025 -0.000015 0.001123 391 CL22 Z 0.000000 0.000001 0.000000 0.000000 0.000000 392 CL22 X 0.000047 -0.000159 0.000007 0.000001 0.000176 393 CL22 Y -0.000053 -0.000089 -0.000024 -0.000013 -0.000227 394 CL22 Z 0.000002 -0.000004 0.000000 0.000000 0.000008 395 CL22 XX 0.000038 0.000009 0.000014 0.000004 0.000226 396 CL22 YY 0.000033 -0.000010 0.000011 0.000002 0.000745 397 CL22 ZZ 0.000034 -0.000020 0.000015 0.000002 0.000111 398 CL22 XY 0.000007 -0.000025 0.000001 0.000002 -0.000220 399 CL22 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 400 CL22 YZ 0.000000 0.000000 0.000000 0.000000 0.000002 401 CL23 S 0.000000 0.000000 0.000000 -0.000007 0.000000 402 CL23 S 0.000001 0.000000 0.000000 -0.000012 0.000000 403 CL23 S -0.000006 -0.000003 0.000000 -0.000053 -0.000001 404 CL23 S 0.000026 0.000012 -0.000001 0.000385 0.000002 405 CL23 S -0.000012 -0.000002 -0.000040 -0.000865 0.000004 406 CL23 S -0.000135 -0.000106 0.000135 0.000941 -0.000066 407 CL23 X 0.000002 -0.000001 0.000003 0.000002 -0.000001 408 CL23 Y 0.000005 0.000003 -0.000008 -0.000014 0.000001 409 CL23 Z 0.000000 0.000000 0.000000 0.000000 0.000000 410 CL23 X 0.000002 -0.000001 0.000002 0.000002 -0.000001 411 CL23 Y 0.000005 0.000003 -0.000007 -0.000012 0.000001 412 CL23 Z 0.000000 0.000000 0.000000 0.000000 0.000000 413 CL23 X -0.000009 0.000003 -0.000013 -0.000103 0.000004 414 CL23 Y -0.000018 -0.000010 0.000036 0.000315 -0.000004 415 CL23 Z 0.000000 0.000000 0.000001 0.000000 0.000000 416 CL23 X 0.000029 -0.000007 0.000025 0.000361 -0.000014 417 CL23 Y 0.000037 0.000023 -0.000096 -0.001118 0.000015 418 CL23 Z 0.000001 0.000000 -0.000002 -0.000001 0.000000 419 CL23 X -0.000032 -0.000004 0.000159 -0.000177 -0.000001 420 CL23 Y 0.000020 0.000026 0.000088 0.000231 0.000013 421 CL23 Z 0.000001 0.000000 0.000001 -0.000020 0.000000 422 CL23 XX 0.000028 0.000014 0.000009 0.000227 0.000004 423 CL23 YY 0.000022 0.000011 -0.000010 0.000746 0.000002 424 CL23 ZZ 0.000033 0.000015 -0.000020 0.000112 0.000002 425 CL23 XY -0.000005 0.000001 -0.000025 -0.000220 0.000002 426 CL23 XZ 0.000000 0.000000 0.000000 -0.000001 0.000000 427 CL23 YZ 0.000000 0.000000 0.000000 0.000005 0.000000 428 H 24 S 0.000047 0.000030 0.000001 0.000000 0.000051 429 H 24 S -0.000121 -0.000249 -0.000035 0.000008 -0.000637 430 H 24 S -0.000097 -0.000214 -0.000149 0.000019 -0.000565 431 H 24 X 0.000013 0.000012 -0.000009 0.000001 -0.000015 432 H 24 Y -0.000040 0.000017 0.000005 -0.000001 0.000071 433 H 24 Z 0.000001 0.000000 0.000000 0.000000 -0.000001 434 H 25 S -0.000002 0.000002 0.000030 0.000051 0.000000 435 H 25 S 0.000030 -0.000040 -0.000247 -0.000629 0.000008 436 H 25 S -0.000010 -0.000153 -0.000210 -0.000558 0.000019 437 H 25 X 0.000004 0.000009 -0.000012 0.000015 -0.000001 438 H 25 Y 0.000002 -0.000006 -0.000017 -0.000070 0.000001 439 H 25 Z 0.000000 0.000000 -0.000002 0.000000 0.000000 440 H 26 S 0.000018 0.000023 0.000004 0.000001 0.000085 441 H 26 S -0.000031 -0.000164 -0.000014 -0.000003 -0.000955 442 H 26 S -0.000018 -0.000059 -0.000014 0.000006 -0.001087 443 H 26 X -0.000009 0.000023 0.000003 0.000001 0.000185 444 H 26 Y 0.000001 -0.000009 0.000003 0.000002 0.000019 445 H 26 Z 0.000000 0.000001 0.000000 0.000000 0.000004 446 H 27 S -0.000001 0.000004 0.000023 0.000084 0.000001 447 H 27 S 0.000041 -0.000016 -0.000162 -0.000945 -0.000003 448 H 27 S 0.000014 -0.000015 -0.000058 -0.001078 0.000007 449 H 27 X 0.000003 -0.000004 -0.000023 -0.000184 -0.000001 450 H 27 Y 0.000005 -0.000002 0.000009 -0.000019 -0.000002 451 H 27 Z 0.000000 0.000000 -0.000001 -0.000010 0.000000 452 H 28 S 0.000027 0.000015 0.000005 0.000002 -0.000015 453 H 28 S -0.000221 -0.000060 -0.000004 -0.000016 0.000396 454 H 28 S -0.000137 0.000002 0.000015 -0.000015 0.000506 455 H 28 X 0.000017 0.000012 -0.000001 0.000000 -0.000064 456 H 28 Y 0.000026 -0.000005 0.000002 0.000001 -0.000009 457 H 28 Z 0.000000 0.000000 0.000000 0.000000 -0.000002 458 H 29 S 0.000004 0.000005 0.000015 -0.000014 0.000002 459 H 29 S -0.000013 -0.000005 -0.000062 0.000382 -0.000016 460 H 29 S -0.000022 0.000015 0.000000 0.000493 -0.000015 461 H 29 X -0.000002 0.000000 -0.000012 0.000062 0.000000 462 H 29 Y -0.000002 -0.000002 0.000005 0.000008 -0.000001 463 H 29 Z 0.000000 0.000000 0.000000 -0.000005 0.000000 464 O 30 S -0.000002 -0.000076 0.000001 0.000000 0.000001 465 O 30 S 0.000010 -0.000211 0.000003 -0.000001 -0.000002 466 O 30 X 0.000000 0.000024 0.000007 0.000001 0.000003 467 O 30 Y -0.000026 0.000151 -0.000003 -0.000001 -0.000005 468 O 30 Z 0.000000 0.000001 0.000000 0.000000 0.000000 469 O 30 S 0.000002 0.000129 -0.000010 -0.000009 -0.000020 470 O 30 X 0.000001 0.000020 -0.000028 -0.000003 -0.000021 471 O 30 Y 0.000128 0.000603 0.000001 0.000004 0.000022 472 O 30 Z 0.000001 0.000002 -0.000001 0.000000 0.000002 473 O 30 S 0.000271 0.004466 0.000154 0.000130 0.000215 474 O 30 X -0.000057 0.000077 0.000040 -0.000016 0.000218 475 O 30 Y -0.000049 0.001172 0.000024 0.000013 0.000058 476 O 30 Z 0.000002 0.000008 0.000004 0.000000 -0.000005 477 O 30 XX 0.000011 -0.000280 -0.000001 -0.000006 -0.000009 478 O 30 YY 0.000059 -0.000073 0.000004 -0.000004 -0.000003 479 O 30 ZZ 0.000031 -0.000323 0.000009 -0.000004 -0.000014 480 O 30 XY -0.000001 0.000002 0.000000 -0.000001 0.000017 481 O 30 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 482 O 30 YZ 0.000001 0.000002 0.000000 0.000000 0.000000 11 12 13 14 15 -10.2478 -10.2477 -10.2420 -10.2413 -10.2067 A A A A A 1 O 1 S 0.000000 -0.000001 0.000000 -0.000002 0.000000 2 O 1 S 0.000000 0.000004 0.000004 0.000005 0.000003 3 O 1 X -0.000016 -0.000003 0.000005 -0.000011 -0.000002 4 O 1 Y 0.000025 -0.000007 -0.000001 -0.000004 -0.000003 5 O 1 Z 0.000001 -0.000001 -0.000001 0.000000 0.000000 6 O 1 S -0.000025 0.000010 0.000001 0.000006 0.000017 7 O 1 X 0.000064 0.000014 -0.000036 0.000043 0.000008 8 O 1 Y -0.000128 0.000024 0.000000 0.000024 0.000012 9 O 1 Z -0.000004 0.000002 0.000003 0.000001 -0.000001 10 O 1 S 0.000609 -0.000188 0.000319 -0.000503 -0.000160 11 O 1 X -0.000396 -0.000150 0.000586 -0.000352 -0.000066 12 O 1 Y 0.000092 -0.000143 -0.000283 0.000071 -0.000021 13 O 1 Z 0.000013 -0.000005 -0.000014 -0.000002 0.000002 14 O 1 XX -0.000012 0.000010 -0.000028 0.000051 0.000007 15 O 1 YY 0.000024 0.000031 0.000021 0.000017 0.000006 16 O 1 ZZ -0.000004 0.000003 0.000041 -0.000015 0.000015 17 O 1 XY 0.000010 0.000007 -0.000037 0.000006 0.000003 18 O 1 XZ -0.000001 0.000000 0.000002 -0.000002 0.000000 19 O 1 YZ 0.000000 0.000000 0.000001 0.000000 0.000000 20 N 2 S -0.000001 -0.000047 -0.000031 -0.000037 0.000000 21 N 2 S 0.000003 -0.000120 -0.000100 -0.000080 0.000001 22 N 2 X 0.000004 0.000048 -0.000060 -0.000034 0.000005 23 N 2 Y -0.000004 0.000052 -0.000043 -0.000018 0.000001 24 N 2 Z 0.000000 -0.000002 0.000000 -0.000001 0.000000 25 N 2 S 0.000005 -0.000563 -0.000488 -0.000355 0.000003 26 N 2 X -0.000013 0.000581 0.000010 -0.000073 -0.000022 27 N 2 Y 0.000017 -0.000202 -0.000336 -0.000454 -0.000006 28 N 2 Z 0.000001 0.000009 0.000005 0.000009 0.000000 29 N 2 S -0.000077 0.008101 0.007834 0.004601 0.000012 30 N 2 X -0.000342 0.005810 -0.001376 0.001568 0.000130 31 N 2 Y 0.000199 -0.001981 -0.004732 -0.003906 0.000026 32 N 2 Z 0.000003 -0.000035 0.000025 -0.000025 0.000000 33 N 2 XX 0.000011 0.000458 -0.000094 0.000007 0.000009 34 N 2 YY 0.000025 -0.000197 0.000201 0.000232 -0.000002 35 N 2 ZZ 0.000004 -0.000448 -0.000373 -0.000307 0.000006 36 N 2 XY 0.000011 0.000035 0.000182 0.000190 -0.000002 37 N 2 XZ 0.000000 0.000005 -0.000003 -0.000002 0.000000 38 N 2 YZ 0.000000 -0.000003 -0.000007 -0.000007 0.000000 39 N 3 S -0.000047 -0.000001 -0.000032 0.000037 -0.000002 40 N 3 S -0.000119 0.000003 -0.000102 0.000077 0.000009 41 N 3 X -0.000047 -0.000004 0.000061 -0.000032 0.000023 42 N 3 Y -0.000052 0.000004 0.000044 -0.000017 0.000004 43 N 3 Z 0.000003 0.000000 -0.000001 0.000000 -0.000002 44 N 3 S -0.000564 0.000004 -0.000497 0.000341 0.000012 45 N 3 X -0.000580 0.000012 -0.000007 -0.000075 -0.000124 46 N 3 Y 0.000203 -0.000017 0.000349 -0.000445 -0.000031 47 N 3 Z -0.000011 -0.000001 -0.000001 0.000003 0.000006 48 N 3 S 0.008074 -0.000064 0.007961 -0.004388 0.000433 49 N 3 X -0.005805 0.000334 0.001331 0.001608 0.000379 50 N 3 Y 0.001993 -0.000192 0.004827 -0.003767 0.000322 51 N 3 Z 0.000061 -0.000001 -0.000048 0.000002 -0.000016 52 N 3 XX 0.000459 0.000012 -0.000094 -0.000010 0.000049 53 N 3 YY -0.000198 0.000024 0.000207 -0.000227 0.000033 54 N 3 ZZ -0.000448 0.000003 -0.000382 0.000297 0.000028 55 N 3 XY 0.000035 0.000011 0.000187 -0.000185 -0.000008 56 N 3 XZ 0.000002 -0.000001 -0.000004 0.000003 -0.000002 57 N 3 YZ -0.000004 0.000000 -0.000007 0.000007 0.000000 58 C 4 S -0.000006 -0.000118 0.393006 0.403969 -0.000001 59 C 4 S -0.000007 -0.000141 0.320276 0.329204 0.000000 60 C 4 X 0.000010 0.000000 0.000124 0.000073 0.000006 61 C 4 Y -0.000021 0.000050 0.000482 0.000456 0.000001 62 C 4 Z 0.000000 -0.000001 -0.000007 -0.000007 0.000000 63 C 4 S 0.000238 -0.000181 0.015790 0.015027 -0.000008 64 C 4 X -0.000101 0.000020 -0.001191 0.001306 -0.000035 65 C 4 Y 0.000081 -0.000353 -0.000637 0.000044 -0.000002 66 C 4 Z -0.000001 0.000004 0.000016 -0.000008 0.000001 67 C 4 S -0.010187 0.005139 0.005078 0.024989 0.001258 68 C 4 X 0.007212 -0.011340 0.003347 -0.014337 -0.000443 69 C 4 Y 0.002280 -0.000132 -0.011705 -0.006451 -0.000310 70 C 4 Z -0.000068 0.000106 -0.000006 0.000171 -0.000002 71 C 4 XX 0.000025 -0.000158 -0.006018 -0.007453 0.000006 72 C 4 YY -0.000017 -0.000224 -0.006387 -0.006836 0.000005 73 C 4 ZZ 0.000063 -0.000112 -0.006011 -0.006301 0.000000 74 C 4 XY -0.000086 -0.000226 0.000073 -0.000334 0.000009 75 C 4 XZ 0.000001 0.000003 0.000002 0.000016 0.000000 76 C 4 YZ 0.000001 0.000002 0.000005 0.000007 0.000000 77 C 5 S -0.000117 -0.000007 0.403883 -0.393095 -0.000004 78 C 5 S -0.000140 -0.000008 0.329139 -0.320343 -0.000015 79 C 5 X 0.000000 -0.000010 -0.000126 0.000069 -0.000004 80 C 5 Y -0.000050 0.000021 -0.000494 0.000443 -0.000014 81 C 5 Z 0.000001 -0.000001 0.000009 -0.000009 0.000000 82 C 5 S -0.000182 0.000237 0.016195 -0.014591 -0.000048 83 C 5 X -0.000021 0.000101 0.001155 0.001339 0.000031 84 C 5 Y 0.000353 -0.000081 0.000635 0.000062 0.000076 85 C 5 Z -0.000002 0.000002 -0.000022 -0.000001 -0.000001 86 C 5 S 0.005168 -0.010150 0.005737 -0.024840 -0.000012 87 C 5 X 0.011380 -0.007178 -0.002962 -0.014426 -0.001501 88 C 5 Y 0.000143 -0.002269 0.011867 -0.006125 0.000080 89 C 5 Z -0.000128 0.000072 0.000025 0.000126 0.000026 90 C 5 XX -0.000158 0.000025 -0.006219 0.007286 -0.000036 91 C 5 YY -0.000224 -0.000018 -0.006571 0.006659 -0.000046 92 C 5 ZZ -0.000112 0.000062 -0.006180 0.006135 -0.000025 93 C 5 XY -0.000225 -0.000087 0.000064 0.000336 -0.000010 94 C 5 XZ 0.000003 0.000001 0.000001 -0.000016 -0.000001 95 C 5 YZ 0.000002 0.000001 0.000004 -0.000007 0.000000 96 C 6 S 0.000001 0.002919 -0.000007 -0.000018 0.000000 97 C 6 S -0.000004 0.002427 -0.000041 -0.000042 0.000000 98 C 6 X 0.000001 -0.000008 -0.000035 -0.000047 0.000001 99 C 6 Y -0.000012 -0.000056 0.000043 0.000027 0.000002 100 C 6 Z 0.000000 0.000000 0.000001 0.000000 0.000000 101 C 6 S 0.000005 0.000781 -0.000148 -0.000207 -0.000002 102 C 6 X -0.000024 -0.000189 0.000118 0.000271 -0.000008 103 C 6 Y 0.000072 0.001360 -0.000215 -0.000146 -0.000009 104 C 6 Z 0.000001 0.000006 -0.000005 0.000000 0.000000 105 C 6 S 0.001711 -0.011952 0.004923 0.001500 0.000057 106 C 6 X -0.000532 -0.008010 -0.004985 -0.006847 0.000106 107 C 6 Y -0.001245 -0.005901 0.006276 0.005881 0.000151 108 C 6 Z -0.000004 -0.000085 0.000024 -0.000007 0.000000 109 C 6 XX -0.000013 0.000379 -0.000230 -0.000195 -0.000001 110 C 6 YY -0.000008 0.000887 -0.000005 -0.000013 0.000000 111 C 6 ZZ -0.000004 0.000088 -0.000100 -0.000119 0.000000 112 C 6 XY 0.000010 -0.000347 0.000013 -0.000031 0.000000 113 C 6 XZ 0.000001 -0.000007 -0.000002 -0.000005 0.000000 114 C 6 YZ -0.000001 0.000001 0.000001 0.000001 0.000000 115 C 7 S 0.002929 0.000005 -0.000008 0.000017 -0.000278 116 C 7 S 0.002435 -0.000001 -0.000042 0.000041 -0.000210 117 C 7 X 0.000008 -0.000001 0.000037 -0.000046 0.000021 118 C 7 Y 0.000056 0.000012 -0.000043 0.000026 0.000024 119 C 7 Z 0.000001 0.000000 -0.000001 0.000000 0.000002 120 C 7 S 0.000781 0.000006 -0.000154 0.000204 0.000158 121 C 7 X 0.000189 0.000023 -0.000126 0.000268 -0.000149 122 C 7 Y -0.001361 -0.000073 0.000219 -0.000140 -0.000149 123 C 7 Z -0.000001 -0.000001 0.000004 0.000001 -0.000007 124 C 7 S -0.011865 0.001700 0.004984 -0.001390 -0.003405 125 C 7 X 0.007968 0.000548 0.005161 -0.006699 0.005023 126 C 7 Y 0.005869 0.001245 -0.006435 0.005710 0.002929 127 C 7 Z 0.000072 0.000015 0.000009 -0.000031 0.000045 128 C 7 XX 0.000379 -0.000012 -0.000236 0.000189 0.000081 129 C 7 YY 0.000888 -0.000007 -0.000005 0.000013 0.000053 130 C 7 ZZ 0.000087 -0.000004 -0.000103 0.000117 0.000086 131 C 7 XY -0.000347 0.000009 0.000012 0.000031 0.000036 132 C 7 XZ -0.000001 0.000001 0.000001 0.000003 0.000000 133 C 7 YZ -0.000003 0.000000 -0.000001 0.000001 -0.000001 134 C 8 S -0.000387 0.563614 0.000100 0.000094 0.000000 135 C 8 S -0.000314 0.459327 0.000052 0.000045 -0.000002 136 C 8 X 0.000009 -0.000770 -0.000062 -0.000049 -0.000003 137 C 8 Y -0.000001 -0.000090 -0.000002 0.000018 0.000001 138 C 8 Z 0.000000 -0.000007 0.000000 -0.000001 0.000000 139 C 8 S 0.000077 0.021751 0.000149 -0.000167 -0.000002 140 C 8 X -0.000081 0.000559 0.000335 0.000374 0.000017 141 C 8 Y -0.000026 0.000376 -0.000026 -0.000044 -0.000003 142 C 8 Z -0.000001 0.000004 0.000000 0.000003 0.000000 143 C 8 S 0.000681 0.014450 -0.004653 -0.004144 -0.000255 144 C 8 X 0.001582 0.012058 0.000670 0.001197 -0.000121 145 C 8 Y 0.001188 -0.000785 0.008436 0.006535 -0.000060 146 C 8 Z 0.000001 0.000058 0.000020 0.000039 0.000002 147 C 8 XX 0.000015 -0.009440 -0.000228 -0.000240 -0.000009 148 C 8 YY 0.000005 -0.009287 -0.000028 -0.000055 -0.000005 149 C 8 ZZ 0.000043 -0.008614 0.000006 -0.000090 -0.000001 150 C 8 XY -0.000019 -0.000141 -0.000125 -0.000033 0.000002 151 C 8 XZ 0.000001 -0.000007 0.000001 -0.000003 0.000000 152 C 8 YZ 0.000000 -0.000005 -0.000002 -0.000002 0.000000 153 C 9 S 0.563614 0.000387 0.000101 -0.000090 -0.000131 154 C 9 S 0.459327 0.000317 0.000053 -0.000043 -0.000151 155 C 9 X 0.000769 -0.000008 0.000063 -0.000048 -0.000034 156 C 9 Y 0.000091 0.000001 0.000002 0.000018 -0.000016 157 C 9 Z 0.000007 0.000000 0.000001 -0.000001 0.000002 158 C 9 S 0.021756 0.000106 0.000145 0.000170 -0.000044 159 C 9 X -0.000559 0.000080 -0.000344 0.000365 0.000085 160 C 9 Y -0.000377 0.000025 0.000028 -0.000043 0.000038 161 C 9 Z 0.000005 0.000000 -0.000003 0.000004 -0.000009 162 C 9 S 0.014397 0.000696 -0.004779 0.004036 0.007628 163 C 9 X -0.011988 -0.001594 -0.000711 0.001180 -0.004240 164 C 9 Y 0.000796 -0.001191 -0.008608 0.006294 -0.002168 165 C 9 Z -0.000096 -0.000004 0.000036 -0.000010 0.000002 166 C 9 XX -0.009440 0.000002 -0.000234 0.000234 -0.000237 167 C 9 YY -0.009289 -0.000008 -0.000029 0.000054 -0.000082 168 C 9 ZZ -0.008613 0.000031 0.000004 0.000090 -0.000049 169 C 9 XY -0.000141 -0.000019 -0.000125 0.000029 -0.000036 170 C 9 XZ -0.000004 0.000002 0.000001 0.000002 -0.000005 171 C 9 YZ -0.000002 0.000001 0.000002 -0.000001 0.000002 172 C 10 S 0.000003 -0.000016 -0.001733 -0.001748 0.000000 173 C 10 S 0.000006 -0.000076 -0.001415 -0.001393 0.000001 174 C 10 X -0.000003 0.000023 0.000018 0.000079 0.000002 175 C 10 Y 0.000004 0.000018 -0.000052 -0.000094 0.000001 176 C 10 Z 0.000000 0.000001 -0.000001 -0.000001 0.000000 177 C 10 S 0.000092 -0.000112 0.000264 0.000053 -0.000001 178 C 10 X 0.000014 -0.000131 -0.000559 -0.000763 -0.000005 179 C 10 Y -0.000004 -0.000049 0.000523 0.000697 -0.000005 180 C 10 Z -0.000001 -0.000004 0.000009 0.000007 0.000000 181 C 10 S -0.002480 0.001576 -0.009029 -0.002007 -0.000015 182 C 10 X -0.001091 -0.002913 0.005629 0.003862 0.000155 183 C 10 Y -0.001115 0.002066 -0.002725 -0.000111 0.000009 184 C 10 Z 0.000006 0.000052 -0.000065 -0.000031 0.000001 185 C 10 XX 0.000037 -0.000169 0.000281 0.000413 0.000002 186 C 10 YY -0.000044 -0.000292 0.000339 0.000437 0.000005 187 C 10 ZZ 0.000052 -0.000125 0.000095 0.000039 0.000001 188 C 10 XY -0.000012 -0.000093 -0.000387 -0.000369 0.000002 189 C 10 XZ 0.000000 0.000003 0.000000 -0.000001 0.000000 190 C 10 YZ 0.000000 0.000001 0.000004 0.000003 0.000000 191 C 11 S -0.000017 0.000003 -0.001780 0.001700 0.000001 192 C 11 S -0.000077 0.000006 -0.001453 0.001354 -0.000001 193 C 11 X -0.000023 0.000003 -0.000020 0.000078 -0.000012 194 C 11 Y -0.000018 -0.000004 0.000054 -0.000093 -0.000010 195 C 11 Z -0.000001 0.000000 0.000000 -0.000001 -0.000001 196 C 11 S -0.000113 0.000091 0.000264 -0.000046 0.000067 197 C 11 X 0.000131 -0.000014 0.000579 -0.000747 0.000066 198 C 11 Y 0.000049 0.000004 -0.000542 0.000682 0.000065 199 C 11 Z 0.000004 0.000001 -0.000007 0.000008 0.000006 200 C 11 S 0.001595 -0.002482 -0.009074 0.001757 -0.003920 201 C 11 X 0.002905 0.001089 -0.005727 0.003706 0.000875 202 C 11 Y -0.002074 0.001110 0.002727 -0.000039 0.001294 203 C 11 Z -0.000028 0.000004 0.000076 -0.000020 -0.000002 204 C 11 XX -0.000169 0.000037 0.000293 -0.000406 -0.000016 205 C 11 YY -0.000293 -0.000045 0.000351 -0.000428 0.000002 206 C 11 ZZ -0.000125 0.000052 0.000096 -0.000036 0.000021 207 C 11 XY -0.000094 -0.000012 -0.000397 0.000358 0.000001 208 C 11 XZ 0.000001 -0.000001 0.000004 -0.000001 0.000000 209 C 11 YZ 0.000002 0.000000 0.000004 -0.000005 -0.000001 210 C 12 S -0.000002 -0.000085 0.000003 -0.000003 0.000000 211 C 12 S -0.000003 -0.000111 0.000010 0.000005 0.000001 212 C 12 X -0.000001 -0.000010 0.000016 0.000016 0.000000 213 C 12 Y -0.000001 0.000012 0.000008 -0.000005 0.000001 214 C 12 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 215 C 12 S 0.000019 -0.000113 -0.000024 -0.000090 0.000005 216 C 12 X -0.000004 -0.000024 -0.000106 -0.000091 -0.000003 217 C 12 Y 0.000002 0.000013 0.000003 0.000059 -0.000002 218 C 12 Z -0.000001 0.000006 0.000000 0.000002 0.000000 219 C 12 S 0.000060 0.010320 0.003039 0.005043 -0.000129 220 C 12 X 0.000458 -0.003619 -0.002297 -0.003838 0.000034 221 C 12 Y 0.000487 0.003651 -0.001149 -0.000837 -0.000095 222 C 12 Z 0.000009 -0.000062 -0.000054 -0.000073 0.000001 223 C 12 XX -0.000006 -0.000131 0.000080 0.000075 0.000002 224 C 12 YY 0.000004 -0.000183 0.000010 -0.000004 0.000001 225 C 12 ZZ 0.000004 -0.000050 -0.000007 -0.000027 0.000002 226 C 12 XY -0.000003 0.000040 0.000010 0.000011 0.000000 227 C 12 XZ 0.000000 -0.000001 0.000004 0.000004 0.000000 228 C 12 YZ 0.000000 -0.000004 0.000000 0.000000 0.000000 229 C 13 S -0.000083 -0.000002 0.000003 0.000003 -0.000062 230 C 13 S -0.000109 -0.000003 0.000010 -0.000005 -0.000096 231 C 13 X 0.000010 0.000001 -0.000016 0.000016 -0.000001 232 C 13 Y -0.000012 0.000001 -0.000008 -0.000005 -0.000036 233 C 13 Z 0.000002 0.000000 -0.000001 0.000000 0.000002 234 C 13 S -0.000109 0.000019 -0.000026 0.000089 -0.000120 235 C 13 X 0.000024 0.000004 0.000108 -0.000088 -0.000028 236 C 13 Y -0.000013 -0.000002 -0.000004 0.000059 0.000057 237 C 13 Z -0.000007 0.000001 0.000004 0.000000 -0.000009 238 C 13 S 0.010204 0.000074 0.003164 -0.004943 0.009136 239 C 13 X 0.003589 -0.000449 0.002390 -0.003759 0.001235 240 C 13 Y -0.003587 -0.000488 0.001172 -0.000810 -0.004048 241 C 13 Z 0.000075 -0.000011 0.000040 -0.000061 0.000059 242 C 13 XX -0.000131 -0.000006 0.000082 -0.000073 -0.000106 243 C 13 YY -0.000183 0.000004 0.000010 0.000004 -0.000201 244 C 13 ZZ -0.000048 0.000004 -0.000008 0.000026 -0.000077 245 C 13 XY 0.000041 -0.000003 0.000011 -0.000010 0.000024 246 C 13 XZ 0.000001 0.000000 0.000004 -0.000004 0.000003 247 C 13 YZ -0.000003 0.000000 0.000000 0.000001 -0.000006 248 C 14 S -0.000002 0.003200 0.000010 0.000007 -0.000003 249 C 14 S -0.000003 0.002662 -0.000005 -0.000003 -0.000002 250 C 14 X -0.000006 -0.000017 -0.000024 -0.000025 0.000001 251 C 14 Y -0.000010 -0.000038 -0.000004 -0.000009 0.000000 252 C 14 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 253 C 14 S 0.000036 0.001036 0.000072 0.000079 -0.000006 254 C 14 X 0.000024 -0.000700 0.000076 0.000078 -0.000005 255 C 14 Y 0.000049 -0.000659 0.000002 0.000051 -0.000004 256 C 14 Z 0.000000 -0.000001 0.000001 0.000000 0.000000 257 C 14 S -0.001745 -0.012520 -0.003901 -0.003515 0.000214 258 C 14 X 0.000203 -0.002051 0.002708 0.001893 0.000005 259 C 14 Y 0.000718 0.007082 0.001014 0.001143 -0.000116 260 C 14 Z 0.000003 -0.000022 0.000012 0.000003 -0.000001 261 C 14 XX -0.000009 0.000559 -0.000104 -0.000094 0.000001 262 C 14 YY 0.000009 0.000774 0.000022 0.000031 -0.000002 263 C 14 ZZ 0.000005 0.000127 0.000010 0.000018 -0.000001 264 C 14 XY 0.000000 0.000369 0.000009 -0.000001 0.000002 265 C 14 XZ 0.000000 0.000002 0.000000 0.000000 0.000000 266 C 14 YZ 0.000000 0.000003 0.000000 0.000001 0.000000 267 C 15 S 0.003207 0.000003 0.000011 -0.000007 0.018796 268 C 15 S 0.002667 0.000001 -0.000005 0.000003 0.015389 269 C 15 X 0.000018 0.000006 0.000025 -0.000025 -0.000001 270 C 15 Y 0.000038 0.000010 0.000004 -0.000009 0.000011 271 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 272 C 15 S 0.001035 0.000038 0.000073 -0.000076 0.001711 273 C 15 X 0.000697 -0.000023 -0.000080 0.000077 -0.001168 274 C 15 Y 0.000663 -0.000048 -0.000004 0.000051 0.000168 275 C 15 Z 0.000004 0.000000 0.000001 -0.000001 -0.000019 276 C 15 S -0.012421 -0.001760 -0.003995 0.003395 -0.012425 277 C 15 X 0.002036 -0.000202 -0.002749 0.001809 0.001470 278 C 15 Y -0.007029 -0.000726 -0.001042 0.001106 -0.005989 279 C 15 Z 0.000039 -0.000003 -0.000046 0.000030 0.000023 280 C 15 XX 0.000559 -0.000008 -0.000107 0.000091 0.000755 281 C 15 YY 0.000773 0.000011 0.000022 -0.000030 0.000197 282 C 15 ZZ 0.000125 0.000005 0.000010 -0.000017 -0.000069 283 C 15 XY 0.000369 0.000001 0.000009 0.000002 -0.000209 284 C 15 XZ 0.000003 -0.000001 -0.000002 0.000001 0.000017 285 C 15 YZ 0.000006 0.000000 0.000000 -0.000001 0.000001 286 C 16 S 0.000000 -0.000038 -0.000004 -0.000005 -0.000002 287 C 16 S 0.000000 0.000000 0.000003 0.000005 -0.000002 288 C 16 X -0.000001 -0.000005 0.000004 0.000001 0.000001 289 C 16 Y -0.000001 -0.000014 0.000006 -0.000001 0.000000 290 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 291 C 16 S 0.000015 0.000287 0.000062 0.000049 -0.000002 292 C 16 X 0.000005 0.000026 -0.000026 0.000002 -0.000004 293 C 16 Y 0.000005 0.000081 -0.000024 0.000020 -0.000002 294 C 16 Z 0.000000 0.000002 -0.000002 -0.000001 0.000000 295 C 16 S -0.000677 -0.006042 -0.000049 -0.000159 0.000133 296 C 16 X 0.000179 0.003763 0.000321 0.000623 -0.000064 297 C 16 Y 0.000159 -0.001678 -0.001085 -0.001742 0.000027 298 C 16 Z 0.000000 0.000051 0.000017 0.000022 -0.000001 299 C 16 XX 0.000002 0.000182 0.000022 0.000031 -0.000002 300 C 16 YY 0.000001 0.000090 0.000020 0.000029 -0.000001 301 C 16 ZZ 0.000007 0.000121 0.000036 0.000022 0.000000 302 C 16 XY -0.000002 -0.000027 -0.000006 -0.000017 0.000001 303 C 16 XZ 0.000000 0.000002 0.000000 0.000000 0.000000 304 C 16 YZ 0.000000 -0.000002 -0.000001 -0.000001 0.000000 305 C 17 S -0.000038 0.000000 -0.000004 0.000004 0.011794 306 C 17 S 0.000000 0.000000 0.000004 -0.000004 0.009682 307 C 17 X 0.000005 0.000001 -0.000004 0.000001 0.000009 308 C 17 Y 0.000014 0.000001 -0.000006 -0.000001 0.000006 309 C 17 Z -0.000001 0.000000 0.000000 0.000000 -0.000001 310 C 17 S 0.000283 0.000015 0.000062 -0.000047 0.001377 311 C 17 X -0.000026 -0.000005 0.000026 0.000002 0.000315 312 C 17 Y -0.000081 -0.000005 0.000023 0.000020 -0.001147 313 C 17 Z 0.000002 0.000000 0.000000 -0.000001 -0.000005 314 C 17 S -0.005929 -0.000681 -0.000047 0.000144 -0.011525 315 C 17 X -0.003700 -0.000183 -0.000333 0.000605 -0.005916 316 C 17 Y 0.001658 -0.000154 0.001123 -0.001699 0.001716 317 C 17 Z -0.000039 0.000004 -0.000007 0.000015 -0.000047 318 C 17 XX 0.000179 0.000002 0.000023 -0.000030 0.000343 319 C 17 YY 0.000089 0.000001 0.000020 -0.000028 0.000824 320 C 17 ZZ 0.000120 0.000007 0.000036 -0.000021 0.000025 321 C 17 XY -0.000027 -0.000002 -0.000007 0.000017 -0.000312 322 C 17 XZ 0.000007 0.000000 0.000000 -0.000001 0.000009 323 C 17 YZ -0.000002 0.000001 -0.000002 0.000002 0.000006 324 C 18 S 0.000001 0.000040 0.000006 0.000006 -0.000099 325 C 18 S -0.000001 -0.000012 -0.000003 -0.000004 -0.000080 326 C 18 X 0.000003 -0.000009 0.000001 0.000005 0.000000 327 C 18 Y -0.000003 -0.000023 -0.000003 -0.000002 0.000000 328 C 18 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 329 C 18 S -0.000004 -0.000059 -0.000026 -0.000060 0.000002 330 C 18 X -0.000022 -0.000082 -0.000029 -0.000046 0.000002 331 C 18 Y 0.000016 0.000064 0.000016 0.000015 0.000000 332 C 18 Z 0.000000 0.000003 0.000000 0.000001 0.000000 333 C 18 S 0.000370 0.008743 0.000021 0.001188 -0.000147 334 C 18 X -0.000172 -0.002360 0.000509 0.000379 0.000047 335 C 18 Y -0.000198 -0.002669 -0.001156 -0.001361 0.000070 336 C 18 Z -0.000001 -0.000014 0.000002 0.000002 0.000001 337 C 18 XX -0.000002 -0.000212 -0.000008 -0.000006 0.000003 338 C 18 YY -0.000011 -0.000154 -0.000030 -0.000038 0.000004 339 C 18 ZZ -0.000001 -0.000033 -0.000018 -0.000035 0.000004 340 C 18 XY -0.000002 -0.000100 -0.000017 -0.000015 0.000001 341 C 18 XZ 0.000000 -0.000002 0.000000 0.000000 0.000000 342 C 18 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 343 C 19 S 0.000040 0.000001 0.000006 -0.000006 0.563138 344 C 19 S -0.000012 -0.000001 -0.000003 0.000004 0.459068 345 C 19 X 0.000010 -0.000003 -0.000001 0.000004 0.000071 346 C 19 Y 0.000023 0.000003 0.000003 -0.000002 0.000080 347 C 19 Z 0.000000 0.000000 0.000000 0.000000 0.000008 348 C 19 S -0.000053 -0.000004 -0.000027 0.000059 0.021937 349 C 19 X 0.000077 0.000022 0.000030 -0.000044 -0.000109 350 C 19 Y -0.000066 -0.000016 -0.000017 0.000015 -0.000169 351 C 19 Z 0.000001 0.000001 -0.000001 0.000001 -0.000020 352 C 19 S 0.008641 0.000380 0.000051 -0.001173 0.017090 353 C 19 X 0.002314 0.000173 -0.000518 0.000367 0.004644 354 C 19 Y 0.002610 0.000202 0.001185 -0.001315 0.005916 355 C 19 Z 0.000080 0.000002 0.000003 -0.000014 0.000127 356 C 19 XX -0.000213 -0.000002 -0.000008 0.000006 -0.009102 357 C 19 YY -0.000152 -0.000011 -0.000031 0.000037 -0.009113 358 C 19 ZZ -0.000031 -0.000001 -0.000019 0.000034 -0.008390 359 C 19 XY -0.000099 -0.000002 -0.000017 0.000015 -0.000002 360 C 19 XZ 0.000000 0.000000 0.000000 0.000000 -0.000003 361 C 19 YZ 0.000004 0.000000 0.000001 -0.000002 0.000005 362 H 20 S 0.000005 -0.000071 -0.000026 -0.000086 0.000002 363 H 20 S -0.000187 0.001445 0.000466 0.001346 0.000017 364 H 20 S 0.000036 0.000560 0.000506 0.000194 -0.000032 365 H 20 X -0.000020 -0.000109 0.000142 0.000216 0.000000 366 H 20 Y 0.000024 -0.000228 0.000144 0.000023 0.000001 367 H 20 Z 0.000001 -0.000008 -0.000005 -0.000008 0.000000 368 H 21 S -0.000071 0.000005 -0.000028 0.000085 0.000008 369 H 21 S 0.001452 -0.000183 0.000498 -0.001328 -0.000003 370 H 21 S 0.000556 0.000037 0.000512 -0.000180 0.000070 371 H 21 X 0.000106 0.000020 -0.000148 0.000212 -0.000029 372 H 21 Y 0.000229 -0.000023 -0.000145 0.000020 -0.000027 373 H 21 Z 0.000004 -0.000001 0.000007 -0.000009 0.000002 374 CL22 S 0.000000 0.000000 0.000000 0.000000 0.000000 375 CL22 S 0.000000 -0.000001 0.000001 0.000000 0.000000 376 CL22 S -0.000001 0.000008 -0.000012 0.000002 -0.000001 377 CL22 S 0.000003 -0.000035 0.000050 -0.000009 0.000003 378 CL22 S -0.000012 -0.000046 -0.000016 0.000009 0.000000 379 CL22 S 0.000108 0.000879 -0.000468 -0.000157 -0.000037 380 CL22 X -0.000003 0.000013 0.000000 0.000007 0.000000 381 CL22 Y 0.000001 0.000019 -0.000009 0.000003 -0.000001 382 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 383 CL22 X -0.000003 0.000011 0.000000 0.000006 0.000000 384 CL22 Y 0.000001 0.000017 -0.000008 0.000003 -0.000001 385 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 386 CL22 X 0.000013 -0.000043 -0.000003 -0.000031 0.000000 387 CL22 Y -0.000004 -0.000084 0.000035 -0.000007 0.000004 388 CL22 Z 0.000000 -0.000001 0.000000 -0.000001 0.000000 389 CL22 X -0.000041 0.000092 0.000036 0.000124 0.000000 390 CL22 Y 0.000026 0.000252 -0.000121 -0.000036 -0.000010 391 CL22 Z -0.000001 0.000001 0.000001 0.000003 0.000000 392 CL22 X -0.000016 -0.000044 0.000176 0.000102 0.000007 393 CL22 Y 0.000012 0.000098 -0.000028 0.000013 -0.000005 394 CL22 Z 0.000000 0.000010 0.000003 0.000003 0.000000 395 CL22 XX 0.000002 -0.000065 0.000056 -0.000009 0.000004 396 CL22 YY 0.000000 -0.000016 0.000048 -0.000002 0.000003 397 CL22 ZZ 0.000004 -0.000054 0.000052 -0.000025 0.000004 398 CL22 XY -0.000010 0.000028 0.000024 0.000039 0.000000 399 CL22 XZ 0.000000 -0.000001 0.000001 0.000001 0.000000 400 CL22 YZ 0.000000 0.000002 0.000001 0.000002 0.000000 401 CL23 S 0.000000 0.000000 0.000000 0.000000 0.000000 402 CL23 S -0.000001 0.000000 0.000001 0.000000 0.000000 403 CL23 S 0.000007 -0.000001 -0.000012 -0.000002 -0.000003 404 CL23 S -0.000034 0.000003 0.000049 0.000010 0.000010 405 CL23 S -0.000045 -0.000012 -0.000016 -0.000010 -0.000068 406 CL23 S 0.000859 0.000108 -0.000473 0.000147 0.000689 407 CL23 X -0.000013 0.000003 0.000000 0.000007 0.000014 408 CL23 Y -0.000019 -0.000001 0.000008 0.000003 -0.000005 409 CL23 Z 0.000000 0.000000 0.000001 0.000000 0.000000 410 CL23 X -0.000011 0.000003 0.000000 0.000006 0.000012 411 CL23 Y -0.000017 -0.000001 0.000008 0.000003 -0.000004 412 CL23 Z 0.000000 0.000000 0.000001 0.000000 0.000000 413 CL23 X 0.000043 -0.000013 0.000004 -0.000030 -0.000052 414 CL23 Y 0.000083 0.000004 -0.000035 -0.000007 0.000030 415 CL23 Z 0.000001 0.000000 -0.000002 0.000001 -0.000002 416 CL23 X -0.000094 0.000040 -0.000040 0.000123 0.000126 417 CL23 Y -0.000246 -0.000026 0.000122 -0.000034 -0.000142 418 CL23 Z -0.000002 0.000000 0.000005 -0.000002 0.000004 419 CL23 X 0.000043 0.000016 -0.000178 0.000097 0.000053 420 CL23 Y -0.000095 -0.000012 0.000028 0.000013 -0.000057 421 CL23 Z -0.000012 0.000001 -0.000007 0.000007 -0.000018 422 CL23 XX -0.000064 0.000002 0.000056 0.000010 0.000013 423 CL23 YY -0.000015 0.000000 0.000048 0.000003 -0.000010 424 CL23 ZZ -0.000053 0.000004 0.000052 0.000026 0.000007 425 CL23 XY 0.000028 -0.000010 0.000025 -0.000038 -0.000024 426 CL23 XZ 0.000000 0.000000 0.000001 -0.000001 -0.000001 427 CL23 YZ 0.000003 0.000000 0.000001 -0.000002 0.000003 428 H 24 S 0.000006 0.000131 -0.000009 0.000010 -0.000001 429 H 24 S -0.000051 -0.001331 0.000259 0.000062 0.000013 430 H 24 S -0.000090 -0.001288 0.000024 0.000030 0.000026 431 H 24 X -0.000012 -0.000033 -0.000035 -0.000029 0.000001 432 H 24 Y 0.000007 0.000234 -0.000021 -0.000002 -0.000002 433 H 24 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 434 H 25 S 0.000130 0.000006 -0.000009 -0.000010 0.000109 435 H 25 S -0.001322 -0.000053 0.000260 -0.000055 -0.000900 436 H 25 S -0.001279 -0.000092 0.000025 -0.000030 -0.000968 437 H 25 X 0.000032 0.000013 0.000036 -0.000028 0.000135 438 H 25 Y -0.000233 -0.000008 0.000021 -0.000001 -0.000140 439 H 25 Z -0.000001 0.000000 0.000002 -0.000001 0.000001 440 H 26 S 0.000001 0.000069 0.000013 0.000018 0.000000 441 H 26 S 0.000013 -0.000738 -0.000129 -0.000247 0.000009 442 H 26 S -0.000009 -0.000613 -0.000151 -0.000194 0.000008 443 H 26 X -0.000001 0.000071 0.000012 0.000020 -0.000001 444 H 26 Y -0.000002 0.000010 0.000018 0.000030 0.000000 445 H 26 Z 0.000000 0.000001 -0.000001 0.000000 0.000000 446 H 27 S 0.000068 0.000001 0.000013 -0.000017 0.000109 447 H 27 S -0.000728 0.000012 -0.000135 0.000241 -0.000985 448 H 27 S -0.000603 -0.000009 -0.000155 0.000188 -0.000943 449 H 27 X -0.000070 0.000001 -0.000013 0.000020 -0.000168 450 H 27 Y -0.000010 0.000002 -0.000019 0.000030 0.000084 451 H 27 Z -0.000006 0.000000 -0.000001 0.000001 -0.000011 452 H 28 S -0.000001 0.000011 -0.000007 -0.000010 0.000001 453 H 28 S 0.000035 0.000224 0.000147 0.000130 -0.000012 454 H 28 S 0.000028 0.000416 0.000099 0.000121 -0.000014 455 H 28 X 0.000002 0.000003 -0.000022 -0.000025 0.000001 456 H 28 Y -0.000002 -0.000043 0.000003 0.000005 0.000001 457 H 28 Z 0.000000 -0.000002 0.000000 0.000000 0.000000 458 H 29 S 0.000013 -0.000001 -0.000007 0.000009 0.000185 459 H 29 S 0.000207 0.000035 0.000149 -0.000122 0.002480 460 H 29 S 0.000402 0.000028 0.000101 -0.000116 -0.000090 461 H 29 X -0.000005 -0.000002 0.000022 -0.000024 0.000554 462 H 29 Y 0.000042 0.000002 -0.000003 0.000005 0.000622 463 H 29 Z -0.000006 0.000000 -0.000001 0.000001 -0.000005 464 O 30 S -0.000001 0.000000 0.000000 0.000002 0.000000 465 O 30 S 0.000004 0.000000 0.000004 -0.000005 0.000000 466 O 30 X 0.000003 0.000016 -0.000005 -0.000011 0.000001 467 O 30 Y 0.000008 -0.000025 0.000001 -0.000004 0.000001 468 O 30 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 469 O 30 S 0.000010 -0.000025 0.000001 -0.000006 0.000001 470 O 30 X -0.000015 -0.000064 0.000035 0.000044 -0.000005 471 O 30 Y -0.000024 0.000127 -0.000001 0.000025 -0.000004 472 O 30 Z 0.000000 0.000004 -0.000001 0.000000 0.000000 473 O 30 S -0.000191 0.000609 0.000305 0.000513 -0.000001 474 O 30 X 0.000151 0.000397 -0.000578 -0.000369 -0.000004 475 O 30 Y 0.000143 -0.000091 0.000281 0.000079 0.000006 476 O 30 Z 0.000000 -0.000012 0.000011 0.000004 -0.000001 477 O 30 XX 0.000010 -0.000012 -0.000026 -0.000051 0.000001 478 O 30 YY 0.000031 0.000024 0.000021 -0.000016 0.000000 479 O 30 ZZ 0.000003 -0.000004 0.000041 0.000017 0.000003 480 O 30 XY 0.000007 0.000010 -0.000037 -0.000007 -0.000001 481 O 30 XZ 0.000000 0.000000 0.000000 0.000001 0.000000 482 O 30 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 -10.2066 -10.2011 -10.2009 -10.1979 -10.1979 A A A A A 1 O 1 S 0.000000 0.000001 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000000 0.000002 0.000001 0.000001 3 O 1 X -0.000001 0.000001 0.000001 -0.000002 -0.000001 4 O 1 Y -0.000001 0.000000 -0.000002 -0.000003 -0.000001 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S 0.000001 -0.000013 0.000010 0.000007 0.000002 7 O 1 X 0.000005 0.000005 -0.000007 0.000007 0.000006 8 O 1 Y 0.000004 0.000011 0.000007 0.000013 0.000004 9 O 1 Z 0.000000 0.000001 0.000001 0.000002 0.000001 10 O 1 S 0.000000 0.000295 -0.000143 -0.000173 -0.000037 11 O 1 X 0.000003 -0.000318 0.000017 0.000016 -0.000041 12 O 1 Y -0.000007 -0.000146 -0.000037 -0.000012 -0.000017 13 O 1 Z 0.000000 -0.000006 -0.000002 -0.000006 -0.000001 14 O 1 XX 0.000001 -0.000029 0.000007 0.000005 0.000002 15 O 1 YY 0.000000 -0.000016 0.000013 0.000007 0.000005 16 O 1 ZZ 0.000003 0.000023 0.000006 -0.000001 0.000001 17 O 1 XY -0.000001 0.000037 -0.000003 0.000000 0.000002 18 O 1 XZ 0.000000 -0.000001 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000001 0.000000 0.000000 0.000000 20 N 2 S -0.000002 0.000000 0.000010 0.000000 0.000003 21 N 2 S 0.000009 0.000001 -0.000042 -0.000001 -0.000008 22 N 2 X -0.000023 0.000012 0.000046 0.000000 0.000015 23 N 2 Y -0.000004 -0.000004 -0.000030 0.000000 0.000007 24 N 2 Z 0.000000 0.000000 -0.000001 0.000000 -0.000001 25 N 2 S 0.000012 -0.000023 -0.000149 -0.000010 0.000015 26 N 2 X 0.000125 -0.000052 -0.000179 -0.000002 -0.000027 27 N 2 Y 0.000031 0.000019 0.000116 -0.000001 -0.000013 28 N 2 Z -0.000001 0.000002 0.000002 0.000000 0.000002 29 N 2 S 0.000452 0.000374 0.001815 0.000135 -0.000526 30 N 2 X -0.000377 0.000122 0.001102 0.000001 0.000213 31 N 2 Y -0.000316 -0.000003 -0.001186 -0.000021 -0.000789 32 N 2 Z 0.000003 0.000000 -0.000005 -0.000001 -0.000009 33 N 2 XX 0.000049 0.000017 -0.000194 -0.000003 -0.000038 34 N 2 YY 0.000033 -0.000013 -0.000131 -0.000003 -0.000053 35 N 2 ZZ 0.000028 -0.000002 -0.000130 -0.000004 0.000007 36 N 2 XY -0.000008 -0.000001 0.000112 0.000001 0.000032 37 N 2 XZ -0.000001 0.000000 0.000001 0.000000 0.000001 38 N 2 YZ -0.000001 0.000000 -0.000002 0.000000 -0.000002 39 N 3 S 0.000000 0.000010 0.000000 0.000003 0.000000 40 N 3 S 0.000001 -0.000042 0.000001 -0.000008 -0.000001 41 N 3 X -0.000005 -0.000046 -0.000012 -0.000016 0.000000 42 N 3 Y -0.000001 0.000030 0.000003 -0.000007 0.000000 43 N 3 Z 0.000000 0.000001 0.000000 0.000001 0.000000 44 N 3 S 0.000002 -0.000150 -0.000022 0.000015 -0.000010 45 N 3 X 0.000022 0.000179 0.000051 0.000027 0.000002 46 N 3 Y 0.000006 -0.000117 -0.000019 0.000013 0.000001 47 N 3 Z 0.000000 -0.000004 -0.000002 -0.000005 -0.000001 48 N 3 S 0.000012 0.001826 0.000369 -0.000506 0.000135 49 N 3 X -0.000131 -0.001104 -0.000119 -0.000216 0.000000 50 N 3 Y -0.000026 0.001187 0.000002 0.000785 0.000020 51 N 3 Z 0.000001 0.000009 0.000001 0.000007 0.000003 52 N 3 XX 0.000009 -0.000195 0.000017 -0.000038 -0.000003 53 N 3 YY -0.000002 -0.000132 -0.000013 -0.000053 -0.000003 54 N 3 ZZ 0.000006 -0.000131 -0.000002 0.000006 -0.000004 55 N 3 XY -0.000002 0.000112 -0.000001 0.000031 0.000001 56 N 3 XZ 0.000000 0.000001 0.000000 0.000002 0.000000 57 N 3 YZ 0.000000 -0.000001 0.000000 -0.000002 0.000000 58 C 4 S -0.000004 -0.000005 0.000032 -0.000001 -0.000007 59 C 4 S -0.000015 -0.000010 -0.000019 -0.000005 -0.000019 60 C 4 X 0.000004 0.000015 0.000036 -0.000004 0.000017 61 C 4 Y 0.000014 -0.000004 0.000016 -0.000001 0.000013 62 C 4 Z 0.000000 -0.000001 -0.000001 0.000000 0.000000 63 C 4 S -0.000048 0.000038 -0.000066 -0.000001 -0.000024 64 C 4 X -0.000031 -0.000131 -0.000138 0.000023 -0.000067 65 C 4 Y -0.000076 0.000016 -0.000121 0.000010 -0.000074 66 C 4 Z 0.000001 0.000005 0.000004 -0.000001 -0.000001 67 C 4 S -0.000003 -0.000555 0.000962 -0.000750 0.000246 68 C 4 X 0.001517 0.001619 -0.000965 0.000423 -0.000793 69 C 4 Y -0.000077 -0.000375 -0.000508 -0.000028 -0.000603 70 C 4 Z -0.000015 -0.000027 0.000013 0.000003 0.000020 71 C 4 XX -0.000036 0.000014 -0.000270 -0.000013 -0.000037 72 C 4 YY -0.000046 0.000003 -0.000092 -0.000011 -0.000036 73 C 4 ZZ -0.000025 -0.000005 -0.000066 -0.000007 -0.000031 74 C 4 XY -0.000010 0.000029 -0.000020 -0.000007 -0.000036 75 C 4 XZ 0.000000 0.000000 0.000002 0.000000 0.000001 76 C 4 YZ 0.000001 -0.000001 -0.000001 0.000000 0.000000 77 C 5 S -0.000001 0.000032 -0.000006 -0.000007 -0.000001 78 C 5 S 0.000000 -0.000019 -0.000010 -0.000019 -0.000005 79 C 5 X -0.000006 -0.000037 -0.000015 -0.000017 0.000004 80 C 5 Y -0.000001 -0.000015 0.000004 -0.000013 0.000002 81 C 5 Z 0.000000 0.000002 0.000001 0.000000 0.000000 82 C 5 S -0.000008 -0.000067 0.000038 -0.000024 -0.000001 83 C 5 X 0.000036 0.000140 0.000131 0.000068 -0.000023 84 C 5 Y 0.000002 0.000121 -0.000016 0.000075 -0.000010 85 C 5 Z 0.000000 -0.000006 -0.000004 0.000001 0.000001 86 C 5 S 0.001267 0.000970 -0.000548 0.000260 -0.000754 87 C 5 X 0.000446 0.000966 -0.001617 0.000781 -0.000425 88 C 5 Y 0.000311 0.000515 0.000376 0.000604 0.000028 89 C 5 Z -0.000005 -0.000010 0.000023 -0.000020 -0.000003 90 C 5 XX 0.000006 -0.000271 0.000015 -0.000037 -0.000014 91 C 5 YY 0.000006 -0.000092 0.000003 -0.000036 -0.000011 92 C 5 ZZ 0.000000 -0.000066 -0.000005 -0.000031 -0.000007 93 C 5 XY 0.000009 -0.000019 0.000029 -0.000036 -0.000007 94 C 5 XZ 0.000000 0.000001 -0.000001 0.000001 0.000000 95 C 5 YZ 0.000000 -0.000001 -0.000001 0.000000 0.000000 96 C 6 S -0.000278 0.000637 0.563536 -0.000008 0.000218 97 C 6 S -0.000210 0.000516 0.459298 -0.000008 0.000137 98 C 6 X -0.000021 0.000000 -0.000032 -0.000001 0.000007 99 C 6 Y -0.000024 -0.000001 0.000138 -0.000003 0.000043 100 C 6 Z 0.000000 0.000000 0.000010 0.000000 0.000001 101 C 6 S 0.000160 0.000009 0.022524 -0.000009 -0.000118 102 C 6 X 0.000149 -0.000010 -0.000056 0.000005 -0.000015 103 C 6 Y 0.000150 0.000010 -0.000227 0.000014 -0.000111 104 C 6 Z 0.000000 0.000001 -0.000024 0.000000 -0.000002 105 C 6 S -0.003513 0.000952 0.018250 0.000251 0.006891 106 C 6 X -0.005083 -0.000638 0.000895 -0.000217 0.001522 107 C 6 Y -0.002979 -0.000205 0.000810 -0.000268 0.004122 108 C 6 Z -0.000039 -0.000006 0.000083 -0.000001 0.000043 109 C 6 XX 0.000082 -0.000023 -0.009586 -0.000004 -0.000144 110 C 6 YY 0.000054 -0.000015 -0.009084 -0.000002 -0.000161 111 C 6 ZZ 0.000087 -0.000019 -0.008539 -0.000005 -0.000079 112 C 6 XY 0.000036 0.000008 0.000007 0.000002 -0.000050 113 C 6 XZ -0.000002 0.000000 -0.000006 0.000000 0.000000 114 C 6 YZ -0.000001 0.000000 -0.000001 0.000000 0.000001 115 C 7 S 0.000000 0.563535 -0.000636 0.000215 -0.000008 116 C 7 S 0.000000 0.459297 -0.000522 0.000134 -0.000008 117 C 7 X -0.000001 0.000033 0.000000 -0.000007 0.000001 118 C 7 Y -0.000002 -0.000138 0.000002 -0.000043 0.000003 119 C 7 Z 0.000000 0.000001 0.000000 -0.000002 0.000000 120 C 7 S -0.000002 0.022528 -0.000041 -0.000117 -0.000009 121 C 7 X 0.000008 0.000051 0.000010 0.000014 -0.000005 122 C 7 Y 0.000009 0.000226 -0.000011 0.000110 -0.000014 123 C 7 Z 0.000000 0.000006 -0.000001 0.000007 -0.000001 124 C 7 S 0.000055 0.018230 0.000914 0.006821 0.000244 125 C 7 X -0.000107 -0.000862 0.000642 -0.001462 0.000221 126 C 7 Y -0.000150 -0.000799 0.000202 -0.004101 0.000272 127 C 7 Z -0.000003 -0.000030 0.000010 -0.000031 0.000004 128 C 7 XX -0.000001 -0.009590 -0.000001 -0.000144 -0.000003 129 C 7 YY 0.000000 -0.009088 0.000006 -0.000160 -0.000002 130 C 7 ZZ 0.000000 -0.008541 0.000001 -0.000079 -0.000005 131 C 7 XY 0.000000 0.000006 0.000008 -0.000050 0.000002 132 C 7 XZ 0.000000 -0.000011 0.000001 0.000000 0.000000 133 C 7 YZ 0.000000 0.000001 0.000000 0.000001 0.000000 134 C 8 S -0.000131 -0.000004 -0.003020 -0.000002 -0.003316 135 C 8 S -0.000152 -0.000008 -0.002411 -0.000003 -0.002645 136 C 8 X 0.000033 -0.000005 -0.000018 -0.000002 -0.000052 137 C 8 Y 0.000015 0.000000 0.000055 -0.000001 -0.000015 138 C 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 C 8 S -0.000048 0.000016 0.000358 -0.000005 0.000718 140 C 8 X -0.000083 0.000018 0.000532 0.000008 0.001090 141 C 8 Y -0.000036 -0.000007 -0.001272 0.000004 0.001063 142 C 8 Z 0.000000 -0.000001 -0.000002 0.000000 0.000005 143 C 8 S 0.007718 -0.000295 -0.006722 0.000106 -0.012952 144 C 8 X 0.004313 0.000485 -0.000483 0.000149 -0.005887 145 C 8 Y 0.002164 0.000462 0.003075 0.000021 0.000343 146 C 8 Z 0.000013 0.000006 -0.000009 0.000000 -0.000012 147 C 8 XX -0.000237 -0.000019 0.000405 -0.000003 0.000680 148 C 8 YY -0.000082 -0.000014 0.001060 -0.000004 0.000851 149 C 8 ZZ -0.000051 0.000003 0.000129 -0.000004 0.000239 150 C 8 XY -0.000035 -0.000003 -0.000194 -0.000002 0.000478 151 C 8 XZ -0.000002 0.000000 0.000000 0.000000 0.000003 152 C 8 YZ 0.000000 0.000000 0.000005 0.000000 0.000002 153 C 9 S 0.000000 -0.003031 0.000002 -0.003323 0.000002 154 C 9 S -0.000002 -0.002420 -0.000003 -0.002651 0.000000 155 C 9 X 0.000003 0.000017 0.000005 0.000052 0.000002 156 C 9 Y -0.000001 -0.000055 0.000000 0.000014 0.000001 157 C 9 Z 0.000000 0.000000 0.000000 -0.000001 0.000000 158 C 9 S -0.000002 0.000358 0.000016 0.000717 -0.000006 159 C 9 X -0.000017 -0.000532 -0.000017 -0.001091 -0.000006 160 C 9 Y 0.000003 0.001274 0.000004 -0.001064 -0.000003 161 C 9 Z 0.000000 -0.000002 0.000001 -0.000003 0.000000 162 C 9 S -0.000253 -0.006701 -0.000282 -0.012908 0.000120 163 C 9 X 0.000119 0.000457 -0.000485 0.005827 -0.000155 164 C 9 Y 0.000060 -0.003081 -0.000458 -0.000355 -0.000021 165 C 9 Z 0.000001 0.000010 -0.000003 0.000038 -0.000002 166 C 9 XX -0.000009 0.000405 -0.000020 0.000681 -0.000004 167 C 9 YY -0.000005 0.001061 -0.000016 0.000850 -0.000005 168 C 9 ZZ -0.000001 0.000129 0.000003 0.000237 -0.000004 169 C 9 XY 0.000002 -0.000193 -0.000003 0.000478 -0.000002 170 C 9 XZ 0.000000 0.000003 0.000000 0.000006 0.000000 171 C 9 YZ 0.000000 -0.000002 0.000000 0.000003 0.000000 172 C 10 S 0.000001 -0.000001 -0.001277 0.000000 -0.000002 173 C 10 S -0.000001 0.000002 -0.000987 -0.000001 0.000004 174 C 10 X 0.000012 -0.000003 -0.000068 -0.000004 -0.000008 175 C 10 Y 0.000011 -0.000001 -0.000121 -0.000001 0.000008 176 C 10 Z 0.000000 0.000001 0.000000 0.000000 0.000000 177 C 10 S 0.000068 0.000074 0.000327 0.000010 0.000043 178 C 10 X -0.000067 0.000014 0.000989 0.000021 0.000033 179 C 10 Y -0.000065 0.000010 0.000997 0.000007 -0.000008 180 C 10 Z -0.000001 -0.000002 0.000000 0.000000 0.000001 181 C 10 S -0.003954 -0.001743 -0.003870 -0.000416 0.000869 182 C 10 X -0.000883 -0.000058 -0.002171 -0.000253 0.000671 183 C 10 Y -0.001306 -0.000791 -0.000918 -0.000174 -0.000243 184 C 10 Z 0.000010 0.000006 -0.000019 0.000000 -0.000019 185 C 10 XX -0.000016 0.000010 0.000699 -0.000002 0.000059 186 C 10 YY 0.000002 0.000008 0.000622 -0.000003 0.000002 187 C 10 ZZ 0.000021 0.000034 0.000129 0.000003 0.000014 188 C 10 XY 0.000002 -0.000017 0.000506 -0.000001 -0.000010 189 C 10 XZ 0.000002 0.000000 -0.000002 0.000000 -0.000001 190 C 10 YZ 0.000000 0.000000 -0.000002 0.000000 0.000000 191 C 11 S 0.000000 -0.001293 0.000002 -0.000002 0.000000 192 C 11 S 0.000001 -0.001000 0.000004 0.000004 -0.000001 193 C 11 X -0.000002 0.000066 0.000003 0.000008 0.000004 194 C 11 Y -0.000001 0.000120 0.000000 -0.000008 0.000001 195 C 11 Z 0.000000 0.000000 -0.000001 0.000001 0.000000 196 C 11 S -0.000001 0.000331 0.000073 0.000044 0.000010 197 C 11 X 0.000005 -0.000992 -0.000011 -0.000032 -0.000021 198 C 11 Y 0.000005 -0.001001 -0.000008 0.000008 -0.000007 199 C 11 Z 0.000000 -0.000007 0.000002 -0.000004 0.000001 200 C 11 S -0.000015 -0.003901 -0.001736 0.000834 -0.000419 201 C 11 X -0.000155 0.002173 0.000050 -0.000670 0.000253 202 C 11 Y -0.000011 0.000925 0.000790 0.000258 0.000175 203 C 11 Z 0.000002 0.000023 0.000002 0.000015 0.000002 204 C 11 XX 0.000002 0.000700 0.000008 0.000059 -0.000002 205 C 11 YY 0.000005 0.000624 0.000006 0.000002 -0.000003 206 C 11 ZZ 0.000001 0.000129 0.000033 0.000014 0.000003 207 C 11 XY 0.000002 0.000507 -0.000018 -0.000009 -0.000001 208 C 11 XZ 0.000000 0.000003 0.000000 0.000001 0.000000 209 C 11 YZ 0.000000 0.000004 0.000000 0.000000 0.000000 210 C 12 S -0.000062 -0.000003 -0.002804 0.000000 0.000026 211 C 12 S -0.000096 -0.000002 -0.002223 0.000000 0.000052 212 C 12 X 0.000001 0.000003 0.000033 0.000000 0.000005 213 C 12 Y 0.000036 0.000001 -0.000047 -0.000001 -0.000020 214 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 215 C 12 S -0.000125 0.000008 0.000719 0.000000 0.000197 216 C 12 X 0.000028 -0.000023 -0.001480 -0.000002 -0.000044 217 C 12 Y -0.000057 -0.000004 0.000455 0.000002 0.000120 218 C 12 Z -0.000001 -0.000001 -0.000015 0.000000 0.000001 219 C 12 S 0.009282 0.000269 -0.007530 0.000103 -0.006024 220 C 12 X -0.001268 0.000078 0.003558 0.000031 0.000441 221 C 12 Y 0.004129 0.000164 -0.002030 0.000122 -0.003778 222 C 12 Z -0.000017 0.000002 0.000015 0.000001 -0.000004 223 C 12 XX -0.000107 0.000006 0.001166 -0.000001 0.000092 224 C 12 YY -0.000202 0.000005 0.000414 0.000001 0.000121 225 C 12 ZZ -0.000079 0.000004 0.000225 -0.000001 0.000106 226 C 12 XY 0.000025 -0.000001 -0.000228 -0.000001 -0.000032 227 C 12 XZ 0.000000 0.000000 0.000015 0.000000 0.000001 228 C 12 YZ 0.000000 0.000000 -0.000003 0.000000 0.000001 229 C 13 S 0.000000 -0.002782 0.000003 0.000026 0.000000 230 C 13 S 0.000001 -0.002206 0.000003 0.000052 0.000000 231 C 13 X 0.000000 -0.000034 -0.000003 -0.000005 0.000000 232 C 13 Y -0.000001 0.000047 -0.000001 0.000020 0.000001 233 C 13 Z 0.000000 -0.000001 0.000000 -0.000001 0.000000 234 C 13 S 0.000005 0.000715 0.000006 0.000192 -0.000001 235 C 13 X 0.000003 0.001480 0.000019 0.000043 0.000002 236 C 13 Y 0.000002 -0.000454 0.000005 -0.000120 -0.000002 237 C 13 Z 0.000000 0.000019 0.000001 0.000005 0.000000 238 C 13 S -0.000128 -0.007473 0.000286 -0.005902 0.000111 239 C 13 X -0.000035 -0.003540 -0.000068 -0.000404 -0.000030 240 C 13 Y 0.000094 0.002003 -0.000167 0.003716 -0.000126 241 C 13 Z 0.000000 -0.000043 -0.000003 -0.000019 -0.000002 242 C 13 XX 0.000002 0.001166 0.000004 0.000092 -0.000001 243 C 13 YY 0.000001 0.000412 0.000004 0.000120 0.000001 244 C 13 ZZ 0.000002 0.000223 0.000003 0.000104 -0.000001 245 C 13 XY 0.000000 -0.000229 0.000000 -0.000032 -0.000001 246 C 13 XZ 0.000000 0.000013 0.000000 -0.000002 0.000000 247 C 13 YZ 0.000000 -0.000002 0.000000 0.000003 0.000000 248 C 14 S 0.018896 0.000008 -0.000208 0.000308 0.563236 249 C 14 S 0.015471 0.000005 -0.000213 0.000251 0.459108 250 C 14 X 0.000000 0.000000 -0.000007 -0.000001 -0.000086 251 C 14 Y -0.000012 -0.000003 -0.000043 -0.000001 -0.000238 252 C 14 Z 0.000000 0.000000 0.000000 0.000000 -0.000002 253 C 14 S 0.001716 0.000000 -0.000026 0.000011 0.021973 254 C 14 X 0.001166 -0.000001 0.000067 0.000003 0.000005 255 C 14 Y -0.000164 0.000012 0.000125 0.000005 0.000368 256 C 14 Z 0.000007 0.000000 0.000000 0.000000 0.000002 257 C 14 S -0.012531 -0.000358 0.001500 -0.000111 0.018099 258 C 14 X -0.001491 0.000126 0.000896 -0.000010 0.002410 259 C 14 Y 0.006043 0.000103 -0.001146 0.000044 -0.007629 260 C 14 Z -0.000007 -0.000001 0.000011 0.000000 0.000010 261 C 14 XX 0.000754 -0.000003 -0.000102 -0.000005 -0.009183 262 C 14 YY 0.000196 -0.000003 -0.000270 -0.000006 -0.009316 263 C 14 ZZ -0.000070 -0.000003 -0.000015 -0.000006 -0.008476 264 C 14 XY -0.000210 0.000003 -0.000009 -0.000001 -0.000005 265 C 14 XZ 0.000005 0.000000 0.000000 0.000000 -0.000005 266 C 14 YZ -0.000002 0.000000 -0.000001 0.000000 0.000002 267 C 15 S 0.000004 -0.000206 0.000009 0.563238 -0.000308 268 C 15 S 0.000003 -0.000211 0.000006 0.459110 -0.000251 269 C 15 X -0.000001 0.000007 0.000000 0.000085 0.000000 270 C 15 Y 0.000000 0.000043 0.000003 0.000239 0.000001 271 C 15 Z 0.000000 0.000000 0.000000 -0.000005 0.000000 272 C 15 S -0.000005 -0.000026 0.000000 0.021979 -0.000013 273 C 15 X 0.000005 -0.000067 0.000001 -0.000002 -0.000003 274 C 15 Y 0.000004 -0.000126 -0.000012 -0.000371 -0.000005 275 C 15 Z 0.000000 0.000000 0.000000 0.000011 0.000000 276 C 15 S 0.000210 0.001460 -0.000361 0.018016 -0.000131 277 C 15 X -0.000004 -0.000888 -0.000125 -0.002397 0.000012 278 C 15 Y 0.000114 0.001127 -0.000105 0.007589 -0.000053 279 C 15 Z 0.000000 -0.000016 -0.000001 -0.000056 0.000000 280 C 15 XX 0.000001 -0.000102 -0.000003 -0.009185 0.000005 281 C 15 YY -0.000002 -0.000270 -0.000003 -0.009320 0.000005 282 C 15 ZZ -0.000001 -0.000014 -0.000003 -0.008478 0.000003 283 C 15 XY 0.000002 -0.000009 0.000003 -0.000005 -0.000001 284 C 15 XZ 0.000000 -0.000001 0.000000 -0.000011 0.000000 285 C 15 YZ 0.000000 -0.000002 0.000000 -0.000002 0.000000 286 C 16 S 0.011695 0.000000 -0.000106 0.000000 -0.001158 287 C 16 S 0.009602 0.000000 -0.000133 0.000000 -0.000997 288 C 16 X -0.000009 0.000000 -0.000033 0.000000 -0.000013 289 C 16 Y -0.000007 -0.000001 -0.000004 -0.000001 0.000003 290 C 16 Z 0.000000 0.000000 0.000000 0.000000 0.000000 291 C 16 S 0.001376 0.000003 -0.000044 -0.000002 -0.000246 292 C 16 X -0.000312 -0.000002 0.000040 0.000003 -0.000048 293 C 16 Y 0.001147 0.000005 0.000003 0.000003 0.000016 294 C 16 Z -0.000005 0.000000 0.000000 0.000000 -0.000001 295 C 16 S -0.011655 -0.000174 0.002956 -0.000099 0.008252 296 C 16 X 0.005987 0.000028 -0.002162 0.000024 -0.004077 297 C 16 Y -0.001730 0.000079 0.001107 0.000028 0.000828 298 C 16 Z 0.000077 -0.000001 -0.000021 0.000000 -0.000050 299 C 16 XX 0.000346 -0.000001 -0.000292 -0.000001 -0.000284 300 C 16 YY 0.000827 0.000000 -0.000085 0.000000 -0.000137 301 C 16 ZZ 0.000028 0.000002 -0.000035 -0.000001 -0.000072 302 C 16 XY -0.000312 0.000000 -0.000028 0.000000 0.000090 303 C 16 XZ 0.000005 0.000000 -0.000004 0.000000 -0.000002 304 C 16 YZ -0.000006 0.000000 -0.000001 0.000000 0.000001 305 C 17 S 0.000002 -0.000106 0.000000 -0.001200 0.000001 306 C 17 S 0.000002 -0.000133 0.000000 -0.001031 0.000001 307 C 17 X -0.000001 0.000033 0.000000 0.000013 0.000000 308 C 17 Y 0.000000 0.000004 0.000001 -0.000003 0.000001 309 C 17 Z 0.000000 0.000001 0.000000 0.000000 0.000000 310 C 17 S -0.000002 -0.000043 0.000003 -0.000244 -0.000002 311 C 17 X 0.000004 -0.000038 0.000002 0.000048 -0.000003 312 C 17 Y 0.000001 -0.000001 -0.000005 -0.000018 -0.000003 313 C 17 Z 0.000000 -0.000001 0.000000 0.000002 0.000000 314 C 17 S 0.000130 0.002915 -0.000179 0.008151 -0.000109 315 C 17 X 0.000062 0.002138 -0.000033 0.004018 -0.000029 316 C 17 Y -0.000026 -0.001099 -0.000075 -0.000809 -0.000026 317 C 17 Z 0.000000 0.000017 0.000002 0.000010 0.000001 318 C 17 XX -0.000001 -0.000291 0.000000 -0.000281 0.000000 319 C 17 YY 0.000000 -0.000085 0.000000 -0.000135 0.000000 320 C 17 ZZ 0.000000 -0.000034 0.000002 -0.000070 -0.000001 321 C 17 XY 0.000001 -0.000027 0.000000 0.000089 0.000000 322 C 17 XZ 0.000000 -0.000007 0.000000 -0.000010 0.000000 323 C 17 YZ 0.000000 0.000002 0.000000 0.000000 0.000000 324 C 18 S 0.563137 0.000000 0.000281 -0.000011 -0.018999 325 C 18 S 0.459067 0.000000 0.000248 -0.000009 -0.015418 326 C 18 X -0.000071 0.000000 0.000009 0.000000 -0.000006 327 C 18 Y -0.000080 -0.000001 -0.000003 0.000000 0.000015 328 C 18 Z 0.000000 0.000000 0.000000 0.000000 0.000000 329 C 18 S 0.021929 0.000005 0.000165 -0.000003 0.000127 330 C 18 X 0.000107 -0.000003 -0.000051 -0.000001 -0.001106 331 C 18 Y 0.000167 0.000004 0.000016 0.000001 0.000262 332 C 18 Z -0.000004 0.000000 -0.000001 0.000000 -0.000008 333 C 18 S 0.017193 -0.000052 -0.003530 0.000043 -0.011802 334 C 18 X -0.004698 0.000011 0.000974 -0.000027 0.004467 335 C 18 Y -0.005969 -0.000013 0.001435 -0.000013 0.004247 336 C 18 Z -0.000029 0.000001 0.000001 0.000000 0.000029 337 C 18 XX -0.009102 0.000001 0.000076 0.000000 0.001417 338 C 18 YY -0.009114 -0.000001 0.000077 -0.000001 0.000732 339 C 18 ZZ -0.008391 0.000003 0.000069 -0.000001 0.000466 340 C 18 XY -0.000005 0.000001 0.000051 0.000000 -0.000061 341 C 18 XZ -0.000009 0.000000 0.000001 0.000000 0.000008 342 C 18 YZ -0.000002 0.000000 0.000001 0.000000 0.000002 343 C 19 S 0.000099 0.000281 -0.000001 -0.018898 0.000010 344 C 19 S 0.000081 0.000248 -0.000001 -0.015336 0.000008 345 C 19 X 0.000000 -0.000009 0.000000 0.000006 0.000000 346 C 19 Y 0.000000 0.000003 0.000001 -0.000016 0.000000 347 C 19 Z 0.000000 0.000000 0.000000 0.000001 0.000000 348 C 19 S 0.000010 0.000163 0.000005 0.000127 -0.000003 349 C 19 X -0.000002 0.000051 0.000003 0.001111 0.000000 350 C 19 Y 0.000000 -0.000015 -0.000004 -0.000261 -0.000001 351 C 19 Z 0.000000 0.000001 0.000000 0.000018 0.000000 352 C 19 S -0.000141 -0.003492 -0.000044 -0.011719 0.000057 353 C 19 X -0.000045 -0.000955 -0.000010 -0.004426 0.000032 354 C 19 Y -0.000068 -0.001416 0.000017 -0.004198 0.000019 355 C 19 Z -0.000001 -0.000030 -0.000002 -0.000092 0.000000 356 C 19 XX 0.000000 0.000075 0.000001 0.001415 -0.000001 357 C 19 YY 0.000001 0.000077 -0.000001 0.000729 -0.000001 358 C 19 ZZ 0.000001 0.000068 0.000003 0.000463 -0.000002 359 C 19 XY 0.000001 0.000050 0.000001 -0.000062 0.000000 360 C 19 XZ 0.000000 -0.000001 0.000000 0.000015 0.000000 361 C 19 YZ 0.000000 -0.000001 0.000000 -0.000008 0.000000 362 H 20 S 0.000009 0.000009 -0.000010 0.000000 -0.000018 363 H 20 S -0.000007 -0.000049 0.000500 -0.000004 0.000461 364 H 20 S 0.000072 0.000022 0.000091 0.000015 0.000044 365 H 20 X 0.000028 -0.000012 0.000001 -0.000002 0.000059 366 H 20 Y 0.000027 0.000013 -0.000081 0.000000 -0.000071 367 H 20 Z 0.000000 0.000000 -0.000003 0.000000 -0.000002 368 H 21 S 0.000003 -0.000010 0.000009 -0.000018 0.000000 369 H 21 S 0.000017 0.000499 -0.000049 0.000458 -0.000005 370 H 21 S -0.000033 0.000092 0.000022 0.000045 0.000015 371 H 21 X 0.000000 -0.000002 0.000012 -0.000059 0.000002 372 H 21 Y -0.000001 0.000081 -0.000013 0.000070 0.000000 373 H 21 Z 0.000000 0.000002 0.000000 0.000002 0.000000 374 CL22 S 0.000000 0.000000 0.000000 0.000000 0.000000 375 CL22 S 0.000000 0.000000 0.000001 0.000000 0.000000 376 CL22 S -0.000002 -0.000001 -0.000007 0.000001 -0.000004 377 CL22 S 0.000008 0.000006 0.000032 -0.000003 0.000019 378 CL22 S -0.000069 -0.000007 0.000052 -0.000002 0.000056 379 CL22 S 0.000715 0.000017 -0.000595 0.000041 -0.000885 380 CL22 X -0.000014 -0.000002 0.000006 -0.000001 0.000010 381 CL22 Y 0.000005 0.000000 -0.000025 0.000001 -0.000016 382 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 383 CL22 X -0.000013 -0.000002 0.000006 -0.000001 0.000009 384 CL22 Y 0.000005 0.000000 -0.000023 0.000001 -0.000014 385 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 386 CL22 X 0.000054 0.000007 -0.000019 0.000002 -0.000038 387 CL22 Y -0.000033 0.000001 0.000091 -0.000003 0.000067 388 CL22 Z 0.000000 0.000000 0.000000 0.000000 0.000000 389 CL22 X -0.000129 -0.000021 -0.000027 -0.000007 0.000117 390 CL22 Y 0.000149 0.000003 -0.000146 0.000010 -0.000221 391 CL22 Z 0.000000 0.000000 -0.000002 0.000000 0.000001 392 CL22 X -0.000053 0.000012 -0.000078 -0.000004 0.000081 393 CL22 Y 0.000061 0.000006 -0.000148 0.000007 -0.000103 394 CL22 Z 0.000002 0.000000 0.000002 0.000000 -0.000001 395 CL22 XX 0.000012 0.000005 0.000048 -0.000003 0.000031 396 CL22 YY -0.000011 0.000004 0.000036 -0.000003 0.000028 397 CL22 ZZ 0.000005 0.000007 0.000076 -0.000003 0.000021 398 CL22 XY -0.000024 -0.000003 -0.000020 -0.000001 0.000021 399 CL22 XZ 0.000000 0.000000 -0.000001 0.000000 0.000001 400 CL22 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 401 CL23 S 0.000000 0.000000 0.000000 0.000000 0.000000 402 CL23 S 0.000000 0.000001 0.000000 0.000000 0.000000 403 CL23 S -0.000001 -0.000007 -0.000001 -0.000004 0.000001 404 CL23 S 0.000003 0.000032 0.000005 0.000018 -0.000003 405 CL23 S 0.000000 0.000051 -0.000008 0.000055 -0.000002 406 CL23 S -0.000037 -0.000586 0.000018 -0.000865 0.000042 407 CL23 X 0.000000 -0.000006 0.000002 -0.000009 0.000001 408 CL23 Y 0.000001 0.000025 0.000000 0.000016 -0.000001 409 CL23 Z 0.000000 0.000000 0.000000 0.000000 0.000000 410 CL23 X 0.000000 -0.000006 0.000002 -0.000008 0.000001 411 CL23 Y 0.000001 0.000023 0.000000 0.000014 -0.000001 412 CL23 Z 0.000000 0.000000 0.000000 0.000000 0.000000 413 CL23 X 0.000000 0.000018 -0.000007 0.000038 -0.000003 414 CL23 Y -0.000004 -0.000090 -0.000001 -0.000065 0.000003 415 CL23 Z 0.000000 0.000000 0.000000 0.000002 0.000000 416 CL23 X 0.000000 0.000028 0.000021 -0.000115 0.000007 417 CL23 Y 0.000010 0.000144 -0.000003 0.000215 -0.000010 418 CL23 Z 0.000000 0.000001 0.000000 -0.000003 0.000000 419 CL23 X -0.000007 0.000078 -0.000012 -0.000080 0.000004 420 CL23 Y 0.000005 0.000146 -0.000007 0.000099 -0.000007 421 CL23 Z 0.000000 0.000006 0.000000 0.000012 0.000000 422 CL23 XX 0.000004 0.000048 0.000005 0.000029 -0.000003 423 CL23 YY 0.000003 0.000035 0.000004 0.000027 -0.000003 424 CL23 ZZ 0.000004 0.000075 0.000007 0.000020 -0.000003 425 CL23 XY 0.000000 -0.000020 -0.000003 0.000021 -0.000001 426 CL23 XZ 0.000000 -0.000001 0.000000 0.000001 0.000000 427 CL23 YZ 0.000000 -0.000001 0.000000 -0.000001 0.000000 428 H 24 S 0.000110 0.000000 0.000006 0.000000 0.000178 429 H 24 S -0.000908 0.000011 0.000268 -0.000002 0.002587 430 H 24 S -0.000978 0.000000 0.000187 -0.000008 -0.000060 431 H 24 X -0.000135 -0.000004 0.000032 0.000000 0.000297 432 H 24 Y 0.000140 -0.000001 -0.000039 0.000000 -0.000802 433 H 24 Z -0.000002 0.000000 0.000000 0.000000 0.000005 434 H 25 S -0.000001 0.000006 0.000000 0.000179 0.000000 435 H 25 S 0.000013 0.000265 0.000010 0.002582 -0.000005 436 H 25 S 0.000026 0.000184 0.000000 -0.000067 -0.000008 437 H 25 X -0.000001 -0.000032 0.000004 -0.000296 0.000000 438 H 25 Y 0.000002 0.000039 0.000001 0.000801 -0.000001 439 H 25 Z 0.000000 0.000000 0.000000 0.000000 0.000000 440 H 26 S 0.000111 -0.000001 -0.000008 -0.000001 -0.000025 441 H 26 S -0.000999 0.000017 0.000467 0.000005 0.000577 442 H 26 S -0.000954 -0.000001 0.000358 0.000001 0.000556 443 H 26 X 0.000169 -0.000002 -0.000068 -0.000001 -0.000095 444 H 26 Y -0.000085 -0.000002 0.000034 -0.000001 -0.000018 445 H 26 Z 0.000004 0.000000 -0.000002 0.000000 -0.000003 446 H 27 S 0.000000 -0.000007 -0.000001 -0.000024 -0.000001 447 H 27 S 0.000009 0.000463 0.000016 0.000566 0.000004 448 H 27 S 0.000008 0.000354 -0.000001 0.000546 0.000000 449 H 27 X 0.000001 0.000067 0.000002 0.000094 0.000001 450 H 27 Y 0.000000 -0.000033 0.000002 0.000018 0.000001 451 H 27 Z 0.000000 0.000006 0.000000 0.000010 0.000000 452 H 28 S 0.000185 0.000000 0.000021 -0.000001 0.000075 453 H 28 S 0.002498 0.000002 -0.000250 0.000005 -0.001057 454 H 28 S -0.000077 -0.000004 -0.000277 0.000004 -0.000877 455 H 28 X -0.000555 0.000000 0.000032 0.000000 0.000197 456 H 28 Y -0.000623 0.000001 0.000020 0.000000 0.000140 457 H 28 Z -0.000010 0.000000 0.000001 0.000000 0.000005 458 H 29 S 0.000001 0.000021 0.000000 0.000074 -0.000001 459 H 29 S -0.000011 -0.000244 0.000002 -0.001043 0.000006 460 H 29 S -0.000014 -0.000272 -0.000004 -0.000864 0.000005 461 H 29 X 0.000000 -0.000031 0.000000 -0.000196 0.000000 462 H 29 Y -0.000001 -0.000019 -0.000001 -0.000138 0.000000 463 H 29 Z 0.000000 0.000002 0.000000 0.000003 0.000000 464 O 30 S -0.000001 0.000000 0.000001 0.000000 0.000000 465 O 30 S 0.000003 0.000002 0.000000 0.000001 0.000001 466 O 30 X 0.000002 -0.000001 -0.000001 0.000001 0.000002 467 O 30 Y 0.000003 0.000002 0.000000 0.000001 0.000003 468 O 30 Z 0.000000 0.000000 0.000001 0.000000 0.000000 469 O 30 S 0.000017 0.000010 -0.000013 0.000002 0.000007 470 O 30 X -0.000008 0.000006 -0.000005 -0.000006 -0.000007 471 O 30 Y -0.000012 -0.000007 -0.000011 -0.000004 -0.000012 472 O 30 Z 0.000001 0.000000 -0.000003 0.000000 -0.000001 473 O 30 S -0.000161 -0.000142 0.000294 -0.000037 -0.000171 474 O 30 X 0.000066 -0.000015 0.000319 0.000042 -0.000015 475 O 30 Y 0.000022 0.000037 0.000145 0.000017 0.000012 476 O 30 Z -0.000003 -0.000002 0.000007 0.000001 0.000004 477 O 30 XX 0.000007 0.000007 -0.000029 0.000002 0.000005 478 O 30 YY 0.000006 0.000013 -0.000015 0.000005 0.000007 479 O 30 ZZ 0.000015 0.000007 0.000023 0.000001 -0.000001 480 O 30 XY 0.000003 -0.000003 0.000037 0.000002 0.000000 481 O 30 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 482 O 30 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 -10.1935 -10.1933 -9.4719 -9.4718 -7.2368 A A A A A 1 O 1 S 0.000001 0.000000 -0.000001 0.000000 0.000000 2 O 1 S -0.000003 0.000000 0.000006 0.000001 0.000000 3 O 1 X 0.000000 0.000001 -0.000005 0.000001 0.000000 4 O 1 Y 0.000003 0.000001 0.000003 0.000000 0.000000 5 O 1 Z 0.000000 0.000000 -0.000001 0.000000 0.000000 6 O 1 S -0.000019 0.000004 0.000045 0.000007 0.000000 7 O 1 X 0.000002 -0.000003 0.000001 -0.000004 0.000000 8 O 1 Y -0.000011 -0.000003 -0.000013 0.000000 0.000000 9 O 1 Z 0.000001 0.000000 0.000003 0.000000 0.000000 10 O 1 S 0.000209 -0.000037 -0.000529 -0.000090 -0.000018 11 O 1 X -0.000086 0.000018 0.000365 -0.000015 0.000005 12 O 1 Y 0.000018 0.000020 0.000085 0.000018 -0.000019 13 O 1 Z -0.000004 0.000000 -0.000009 -0.000001 0.000000 14 O 1 XX -0.000008 0.000002 0.000024 0.000004 0.000000 15 O 1 YY -0.000013 0.000001 0.000030 0.000002 0.000005 16 O 1 ZZ -0.000011 0.000003 0.000015 0.000003 -0.000002 17 O 1 XY 0.000008 0.000000 -0.000011 0.000000 0.000001 18 O 1 XZ 0.000000 0.000000 0.000001 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 2 S 0.000000 -0.000001 0.000001 0.000001 0.000000 21 N 2 S 0.000000 0.000003 -0.000007 -0.000007 0.000001 22 N 2 X -0.000001 0.000007 -0.000010 0.000001 0.000001 23 N 2 Y -0.000001 0.000002 0.000001 -0.000010 0.000000 24 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 2 S 0.000000 0.000058 -0.000048 -0.000029 0.000005 26 N 2 X 0.000006 -0.000032 0.000045 0.000011 -0.000002 27 N 2 Y 0.000003 -0.000014 -0.000001 0.000058 -0.000001 28 N 2 Z 0.000001 0.000000 -0.000002 0.000002 0.000000 29 N 2 S -0.000033 -0.001369 0.000687 -0.000197 -0.000052 30 N 2 X -0.000016 0.000012 -0.000294 -0.000899 -0.000024 31 N 2 Y -0.000036 -0.000147 -0.000217 -0.000376 0.000038 32 N 2 Z -0.000003 -0.000005 0.000007 0.000002 0.000001 33 N 2 XX -0.000002 0.000010 -0.000034 -0.000041 0.000002 34 N 2 YY 0.000002 0.000003 -0.000011 -0.000006 0.000002 35 N 2 ZZ 0.000000 0.000021 -0.000031 -0.000037 0.000003 36 N 2 XY 0.000003 0.000012 -0.000001 0.000007 0.000001 37 N 2 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 38 N 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 39 N 3 S -0.000001 0.000000 0.000001 0.000001 0.000000 40 N 3 S 0.000003 0.000000 -0.000007 -0.000007 0.000001 41 N 3 X -0.000007 0.000001 -0.000001 0.000010 0.000003 42 N 3 Y -0.000002 0.000001 0.000009 -0.000001 -0.000001 43 N 3 Z 0.000001 0.000000 0.000000 0.000000 0.000000 44 N 3 S 0.000058 0.000000 -0.000029 -0.000048 0.000004 45 N 3 X 0.000032 -0.000006 -0.000011 -0.000045 -0.000014 46 N 3 Y 0.000014 -0.000003 -0.000057 0.000001 0.000001 47 N 3 Z -0.000005 0.000000 0.000000 0.000001 0.000000 48 N 3 S -0.001345 -0.000034 -0.000184 0.000688 0.000010 49 N 3 X -0.000015 0.000015 0.000895 0.000297 0.000046 50 N 3 Y 0.000141 0.000037 0.000370 0.000218 0.000104 51 N 3 Z 0.000013 0.000000 -0.000014 -0.000004 -0.000001 52 N 3 XX 0.000010 -0.000002 -0.000041 -0.000034 0.000005 53 N 3 YY 0.000003 0.000002 -0.000006 -0.000011 0.000005 54 N 3 ZZ 0.000021 0.000000 -0.000037 -0.000031 0.000007 55 N 3 XY 0.000012 0.000003 0.000007 0.000000 -0.000002 56 N 3 XZ 0.000002 0.000000 0.000000 0.000000 0.000000 57 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 58 C 4 S 0.000000 0.000002 0.000002 0.000001 0.000000 59 C 4 S -0.000001 0.000012 -0.000011 -0.000008 0.000001 60 C 4 X 0.000002 -0.000006 -0.000019 0.000028 0.000002 61 C 4 Y -0.000004 -0.000006 0.000005 -0.000014 0.000001 62 C 4 Z 0.000000 0.000000 0.000000 -0.000001 0.000000 63 C 4 S 0.000003 0.000056 -0.000120 -0.000132 0.000020 64 C 4 X -0.000009 0.000036 0.000119 -0.000200 -0.000016 65 C 4 Y 0.000012 0.000029 -0.000007 0.000051 -0.000006 66 C 4 Z 0.000000 0.000000 -0.000001 0.000004 0.000000 67 C 4 S -0.000449 -0.000910 0.002605 -0.000164 -0.000665 68 C 4 X 0.000262 -0.001105 -0.001582 0.003563 0.000513 69 C 4 Y 0.000165 0.000392 -0.001684 -0.001825 0.000150 70 C 4 Z 0.000005 0.000014 0.000016 -0.000030 -0.000006 71 C 4 XX 0.000003 0.000025 -0.000053 0.000013 0.000006 72 C 4 YY -0.000009 0.000034 -0.000045 -0.000032 0.000006 73 C 4 ZZ 0.000001 0.000035 -0.000052 -0.000080 0.000007 74 C 4 XY -0.000010 0.000001 0.000007 0.000011 0.000001 75 C 4 XZ -0.000001 0.000000 0.000000 -0.000001 0.000000 76 C 4 YZ 0.000000 -0.000001 0.000000 0.000000 0.000000 77 C 5 S 0.000002 0.000000 0.000001 0.000002 0.000000 78 C 5 S 0.000012 -0.000001 -0.000008 -0.000011 -0.000002 79 C 5 X 0.000006 -0.000002 -0.000028 0.000019 0.000005 80 C 5 Y 0.000006 0.000004 0.000014 -0.000005 -0.000002 81 C 5 Z 0.000000 0.000000 0.000001 0.000000 0.000000 82 C 5 S 0.000056 0.000003 -0.000132 -0.000120 -0.000014 83 C 5 X -0.000036 0.000008 0.000200 -0.000119 -0.000034 84 C 5 Y -0.000029 -0.000013 -0.000051 0.000007 0.000009 85 C 5 Z 0.000002 -0.000001 -0.000005 0.000000 0.000000 86 C 5 S -0.000895 -0.000453 -0.000169 0.002599 0.000681 87 C 5 X 0.001091 -0.000263 -0.003573 0.001571 0.000554 88 C 5 Y -0.000390 -0.000167 0.001815 0.001688 0.000268 89 C 5 Z -0.000030 0.000004 0.000042 -0.000018 -0.000003 90 C 5 XX 0.000025 0.000003 0.000013 -0.000054 -0.000007 91 C 5 YY 0.000034 -0.000009 -0.000032 -0.000045 -0.000011 92 C 5 ZZ 0.000035 0.000001 -0.000080 -0.000052 -0.000003 93 C 5 XY 0.000001 -0.000010 0.000011 0.000007 -0.000005 94 C 5 XZ 0.000001 0.000000 -0.000001 -0.000001 0.000000 95 C 5 YZ 0.000000 0.000000 0.000001 0.000000 0.000000 96 C 6 S 0.000000 0.000120 0.000000 0.000002 0.000000 97 C 6 S 0.000000 0.000050 -0.000001 0.000000 0.000000 98 C 6 X 0.000000 0.000038 -0.000006 0.000066 0.000001 99 C 6 Y 0.000000 0.000015 -0.000004 -0.000005 0.000000 100 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 101 C 6 S 0.000001 -0.000085 -0.000037 -0.000197 0.000005 102 C 6 X 0.000002 -0.000124 0.000041 -0.000461 -0.000007 103 C 6 Y -0.000002 -0.000046 0.000016 0.000002 0.000002 104 C 6 Z 0.000000 0.000000 0.000000 -0.000003 0.000000 105 C 6 S 0.000035 0.007018 0.000090 0.006010 0.000073 106 C 6 X -0.000139 0.005558 -0.000900 0.006733 0.000105 107 C 6 Y 0.000089 0.002344 -0.000368 0.005192 -0.000066 108 C 6 Z -0.000001 0.000051 -0.000001 0.000071 0.000001 109 C 6 XX 0.000000 -0.000241 -0.000002 -0.000077 0.000001 110 C 6 YY 0.000001 -0.000152 -0.000005 0.000037 0.000000 111 C 6 ZZ 0.000000 -0.000061 -0.000019 -0.000083 0.000003 112 C 6 XY 0.000000 -0.000080 0.000004 0.000062 0.000000 113 C 6 XZ 0.000000 0.000000 -0.000001 0.000004 0.000000 114 C 6 YZ 0.000000 0.000000 0.000000 0.000004 0.000000 115 C 7 S 0.000120 0.000000 0.000002 0.000000 -0.000001 116 C 7 S 0.000051 0.000000 0.000000 -0.000001 0.000000 117 C 7 X -0.000038 0.000001 -0.000066 0.000006 0.000030 118 C 7 Y -0.000015 0.000000 0.000005 0.000004 -0.000018 119 C 7 Z -0.000002 0.000000 -0.000002 0.000000 0.000000 120 C 7 S -0.000083 0.000001 -0.000194 -0.000037 0.000024 121 C 7 X 0.000120 -0.000002 0.000461 -0.000040 -0.000204 122 C 7 Y 0.000046 0.000002 -0.000003 -0.000016 0.000100 123 C 7 Z 0.000009 0.000000 0.000008 -0.000001 -0.000002 124 C 7 S 0.006906 0.000037 0.005912 0.000104 -0.000438 125 C 7 X -0.005493 0.000141 -0.006697 0.000894 0.001002 126 C 7 Y -0.002302 -0.000090 -0.005162 0.000362 -0.000251 127 C 7 Z -0.000066 0.000002 -0.000081 0.000007 0.000012 128 C 7 XX -0.000239 0.000000 -0.000077 -0.000002 0.000073 129 C 7 YY -0.000152 0.000001 0.000038 -0.000005 -0.000028 130 C 7 ZZ -0.000060 0.000000 -0.000082 -0.000019 0.000012 131 C 7 XY -0.000080 0.000000 0.000062 0.000004 -0.000091 132 C 7 XZ -0.000001 0.000000 0.000003 0.000000 0.000000 133 C 7 YZ 0.000002 0.000000 0.000003 0.000000 -0.000001 134 C 8 S 0.000000 0.000022 0.000000 -0.000002 0.000000 135 C 8 S 0.000000 0.000052 0.000000 0.000010 0.000000 136 C 8 X 0.000001 -0.000020 -0.000004 0.000040 0.000001 137 C 8 Y 0.000000 0.000001 -0.000004 -0.000025 0.000000 138 C 8 Z 0.000000 0.000000 0.000000 0.000001 0.000000 139 C 8 S 0.000005 0.000229 -0.000044 0.000112 0.000008 140 C 8 X -0.000006 0.000141 0.000023 -0.000224 -0.000008 141 C 8 Y 0.000000 0.000000 0.000029 0.000147 -0.000003 142 C 8 Z 0.000000 0.000000 0.000001 -0.000002 0.000000 143 C 8 S -0.000039 -0.006302 0.000371 -0.003989 0.000050 144 C 8 X 0.000074 -0.004743 -0.000247 -0.002741 0.000065 145 C 8 Y 0.000171 -0.000961 -0.000299 0.000979 0.000029 146 C 8 Z 0.000001 -0.000013 -0.000004 -0.000004 -0.000001 147 C 8 XX 0.000002 0.000136 0.000012 0.000048 0.000001 148 C 8 YY 0.000001 0.000108 -0.000001 0.000001 0.000001 149 C 8 ZZ 0.000003 0.000120 -0.000023 0.000039 0.000004 150 C 8 XY -0.000002 0.000002 -0.000001 0.000047 -0.000001 151 C 8 XZ 0.000000 0.000000 0.000000 0.000003 0.000000 152 C 8 YZ 0.000000 0.000001 0.000000 0.000001 0.000000 153 C 9 S 0.000021 0.000000 -0.000002 0.000000 -0.000001 154 C 9 S 0.000052 0.000000 0.000010 0.000000 0.000003 155 C 9 X 0.000020 -0.000001 -0.000040 0.000004 0.000012 156 C 9 Y -0.000001 0.000000 0.000025 0.000004 -0.000007 157 C 9 Z -0.000002 0.000000 -0.000001 0.000000 0.000000 158 C 9 S 0.000225 0.000005 0.000109 -0.000044 0.000023 159 C 9 X -0.000141 0.000006 0.000225 -0.000022 -0.000056 160 C 9 Y 0.000001 0.000000 -0.000147 -0.000029 0.000042 161 C 9 Z 0.000007 0.000000 0.000005 -0.000001 -0.000001 162 C 9 S -0.006216 -0.000040 -0.003920 0.000367 -0.000326 163 C 9 X 0.004669 -0.000074 0.002685 0.000250 0.000198 164 C 9 Y 0.000960 -0.000173 -0.000979 0.000297 -0.000309 165 C 9 Z 0.000014 -0.000001 0.000025 0.000001 0.000000 166 C 9 XX 0.000135 0.000002 0.000047 0.000012 0.000018 167 C 9 YY 0.000108 0.000001 -0.000001 -0.000001 0.000010 168 C 9 ZZ 0.000118 0.000003 0.000037 -0.000023 0.000016 169 C 9 XY 0.000002 -0.000002 0.000047 -0.000001 -0.000031 170 C 9 XZ 0.000001 0.000000 0.000002 0.000000 0.000000 171 C 9 YZ -0.000001 0.000000 0.000002 0.000000 -0.000001 172 C 10 S 0.000000 -0.000002 0.000000 0.000000 0.000000 173 C 10 S 0.000001 0.000006 -0.000002 0.000003 0.000000 174 C 10 X 0.000001 -0.000025 -0.000016 0.000036 0.000001 175 C 10 Y 0.000000 -0.000016 -0.000005 -0.000033 0.000001 176 C 10 Z 0.000000 0.000000 0.000000 -0.000001 0.000000 177 C 10 S 0.000015 -0.000002 0.000017 0.000089 0.000000 178 C 10 X -0.000009 0.000153 0.000082 -0.000109 -0.000001 179 C 10 Y -0.000004 0.000095 0.000016 0.000123 -0.000007 180 C 10 Z -0.000001 -0.000001 -0.000001 0.000003 0.000000 181 C 10 S -0.000073 0.003089 -0.001013 0.001750 -0.000044 182 C 10 X 0.000054 -0.000163 -0.000215 0.003472 -0.000054 183 C 10 Y -0.000084 0.001175 -0.000384 -0.000545 -0.000041 184 C 10 Z -0.000001 -0.000009 -0.000002 -0.000047 0.000000 185 C 10 XX 0.000002 0.000037 -0.000027 -0.000026 0.000004 186 C 10 YY 0.000003 0.000045 0.000016 0.000025 -0.000001 187 C 10 ZZ 0.000007 0.000006 -0.000006 0.000035 0.000001 188 C 10 XY -0.000003 0.000033 -0.000001 0.000029 0.000000 189 C 10 XZ 0.000000 -0.000002 0.000000 -0.000001 0.000000 190 C 10 YZ 0.000000 -0.000001 0.000000 -0.000001 0.000000 191 C 11 S -0.000002 0.000000 0.000000 0.000000 0.000000 192 C 11 S 0.000006 0.000001 0.000003 -0.000002 0.000002 193 C 11 X 0.000024 -0.000001 -0.000036 0.000016 0.000009 194 C 11 Y 0.000016 0.000000 0.000033 0.000005 0.000001 195 C 11 Z 0.000001 0.000000 0.000001 0.000000 0.000000 196 C 11 S -0.000001 0.000016 0.000089 0.000017 -0.000008 197 C 11 X -0.000152 0.000009 0.000110 -0.000082 -0.000031 198 C 11 Y -0.000095 0.000004 -0.000122 -0.000016 -0.000020 199 C 11 Z -0.000005 0.000000 -0.000004 0.000001 0.000000 200 C 11 S 0.003052 -0.000074 0.001749 -0.001019 -0.000269 201 C 11 X 0.000166 -0.000054 -0.003468 0.000211 -0.000137 202 C 11 Y -0.001162 0.000085 0.000546 0.000389 0.000168 203 C 11 Z 0.000012 -0.000001 0.000023 0.000004 -0.000002 204 C 11 XX 0.000038 0.000002 -0.000026 -0.000027 0.000035 205 C 11 YY 0.000045 0.000003 0.000025 0.000016 -0.000006 206 C 11 ZZ 0.000006 0.000007 0.000035 -0.000006 -0.000004 207 C 11 XY 0.000034 -0.000003 0.000029 -0.000001 0.000015 208 C 11 XZ -0.000001 0.000000 0.000001 0.000000 0.000001 209 C 11 YZ 0.000000 0.000000 -0.000001 0.000000 0.000000 210 C 12 S 0.000000 -0.002550 0.000000 -0.000041 0.000000 211 C 12 S 0.000000 -0.002012 0.000000 -0.000129 0.000000 212 C 12 X 0.000000 0.000003 0.000002 0.000135 0.000000 213 C 12 Y 0.000000 -0.000033 -0.000002 -0.000340 0.000000 214 C 12 Z 0.000000 0.000000 0.000000 0.000001 0.000000 215 C 12 S -0.000003 0.000800 -0.000024 0.000517 0.000004 216 C 12 X -0.000001 0.000796 -0.000007 -0.000461 0.000001 217 C 12 Y -0.000001 0.001171 0.000000 0.001123 0.000000 218 C 12 Z 0.000000 0.000008 0.000000 -0.000003 0.000000 219 C 12 S 0.000124 -0.014221 0.000768 -0.007525 -0.000102 220 C 12 X -0.000067 0.002178 -0.000224 0.003753 0.000071 221 C 12 Y 0.000007 -0.006449 0.000386 -0.008858 -0.000005 222 C 12 Z 0.000000 0.000031 -0.000006 0.000031 0.000001 223 C 12 XX 0.000001 0.000721 -0.000003 -0.000006 0.000000 224 C 12 YY 0.000000 0.000845 0.000002 -0.000574 0.000000 225 C 12 ZZ -0.000001 0.000254 -0.000010 0.000038 0.000001 226 C 12 XY 0.000001 0.000456 -0.000002 0.000281 0.000000 227 C 12 XZ 0.000000 0.000006 0.000000 0.000000 0.000000 228 C 12 YZ 0.000000 0.000006 0.000000 0.000003 0.000000 229 C 13 S -0.002525 0.000000 -0.000041 0.000000 0.000036 230 C 13 S -0.001991 0.000000 -0.000129 0.000000 0.000097 231 C 13 X -0.000002 0.000000 -0.000135 -0.000002 0.000081 232 C 13 Y 0.000034 0.000000 0.000340 0.000002 -0.000218 233 C 13 Z -0.000001 0.000000 -0.000001 0.000000 0.000000 234 C 13 S 0.000792 -0.000003 0.000514 -0.000023 -0.000472 235 C 13 X -0.000797 0.000001 0.000460 0.000008 -0.000089 236 C 13 Y -0.001168 0.000001 -0.001123 -0.000002 0.000236 237 C 13 Z 0.000003 0.000000 0.000005 0.000000 -0.000001 238 C 13 S -0.014057 0.000124 -0.007410 0.000758 0.001425 239 C 13 X -0.002138 0.000068 -0.003727 0.000219 0.000687 240 C 13 Y 0.006364 -0.000007 0.008795 -0.000373 -0.000567 241 C 13 Z -0.000058 0.000001 -0.000048 0.000004 0.000006 242 C 13 XX 0.000718 0.000001 -0.000007 -0.000003 -0.000141 243 C 13 YY 0.000843 0.000000 -0.000575 0.000001 0.000209 244 C 13 ZZ 0.000251 -0.000001 0.000036 -0.000010 -0.000018 245 C 13 XY 0.000458 0.000001 0.000281 -0.000001 -0.000180 246 C 13 XZ 0.000000 0.000000 0.000000 0.000000 -0.000002 247 C 13 YZ 0.000006 0.000000 0.000005 0.000000 0.000000 248 C 14 S -0.000001 0.000786 0.000000 0.000001 0.000000 249 C 14 S -0.000001 0.000588 0.000001 -0.000004 0.000000 250 C 14 X 0.000000 0.000001 0.000000 0.000008 0.000000 251 C 14 Y 0.000000 -0.000007 0.000002 0.000010 0.000000 252 C 14 Z 0.000000 0.000000 0.000000 0.000000 0.000000 253 C 14 S 0.000003 -0.000183 -0.000013 -0.000103 0.000003 254 C 14 X 0.000001 0.000065 0.000003 -0.000064 0.000001 255 C 14 Y 0.000001 -0.000080 -0.000006 -0.000047 0.000002 256 C 14 Z 0.000000 0.000001 0.000000 -0.000002 0.000000 257 C 14 S -0.000129 0.009330 0.000137 0.003337 -0.000066 258 C 14 X 0.000054 0.001285 -0.000076 0.001071 0.000001 259 C 14 Y 0.000058 -0.004513 -0.000054 -0.001322 0.000030 260 C 14 Z 0.000000 0.000000 0.000000 0.000006 0.000000 261 C 14 XX -0.000002 -0.000177 0.000003 -0.000050 0.000000 262 C 14 YY 0.000000 -0.000302 -0.000002 -0.000016 0.000001 263 C 14 ZZ 0.000001 -0.000101 -0.000004 -0.000036 0.000001 264 C 14 XY 0.000000 0.000096 -0.000005 0.000015 0.000000 265 C 14 XZ 0.000000 0.000000 0.000000 0.000001 0.000000 266 C 14 YZ 0.000000 0.000002 0.000000 0.000000 0.000000 267 C 15 S 0.000827 -0.000001 0.000001 0.000000 0.000000 268 C 15 S 0.000622 -0.000001 -0.000004 0.000001 -0.000001 269 C 15 X -0.000001 0.000000 -0.000009 0.000000 0.000001 270 C 15 Y 0.000007 0.000000 -0.000010 -0.000002 -0.000003 271 C 15 Z -0.000001 0.000000 -0.000001 0.000000 0.000000 272 C 15 S -0.000178 0.000003 -0.000099 -0.000013 0.000005 273 C 15 X -0.000064 -0.000001 0.000065 -0.000003 -0.000011 274 C 15 Y 0.000078 -0.000001 0.000045 0.000006 0.000026 275 C 15 Z 0.000002 0.000000 0.000004 0.000000 -0.000001 276 C 15 S 0.009214 -0.000129 0.003248 0.000140 0.000034 277 C 15 X -0.001262 -0.000055 -0.001054 0.000074 -0.000146 278 C 15 Y 0.004456 -0.000058 0.001273 0.000055 0.000106 279 C 15 Z -0.000031 -0.000001 -0.000024 0.000001 -0.000001 280 C 15 XX -0.000177 -0.000002 -0.000050 0.000003 0.000013 281 C 15 YY -0.000301 0.000000 -0.000014 -0.000003 -0.000010 282 C 15 ZZ -0.000099 0.000001 -0.000035 -0.000004 0.000003 283 C 15 XY 0.000096 0.000000 0.000015 -0.000005 0.000007 284 C 15 XZ -0.000001 0.000000 0.000000 0.000000 0.000000 285 C 15 YZ -0.000005 0.000000 -0.000002 0.000000 0.000000 286 C 16 S -0.000026 0.563429 0.000000 0.000003 0.000000 287 C 16 S -0.000021 0.459277 0.000000 0.000000 0.000000 288 C 16 X 0.000000 -0.000240 -0.000002 0.000030 0.000000 289 C 16 Y 0.000000 -0.000027 -0.000002 -0.000032 0.000000 290 C 16 Z 0.000000 -0.000003 0.000000 0.000000 0.000000 291 C 16 S 0.000002 0.022003 -0.000008 -0.000239 0.000001 292 C 16 X 0.000001 0.000325 0.000016 -0.000143 -0.000001 293 C 16 Y 0.000001 -0.000040 0.000009 0.000222 -0.000001 294 C 16 Z 0.000000 0.000002 0.000000 -0.000001 0.000000 295 C 16 S -0.000047 0.018601 -0.000309 0.005695 -0.000006 296 C 16 X 0.000031 -0.008144 0.000143 -0.004243 -0.000008 297 C 16 Y -0.000033 0.001676 -0.000014 -0.000149 0.000023 298 C 16 Z 0.000000 -0.000107 0.000003 -0.000051 0.000000 299 C 16 XX 0.000002 -0.009268 0.000001 -0.000005 0.000000 300 C 16 YY 0.000001 -0.009221 -0.000001 -0.000042 0.000000 301 C 16 ZZ 0.000002 -0.008472 -0.000007 -0.000099 0.000001 302 C 16 XY -0.000001 -0.000004 -0.000001 -0.000073 0.000000 303 C 16 XZ 0.000000 -0.000014 0.000000 0.000000 0.000000 304 C 16 YZ 0.000000 0.000002 0.000000 -0.000001 0.000000 305 C 17 S 0.563427 0.000026 0.000003 0.000000 0.000000 306 C 17 S 0.459277 0.000022 0.000000 0.000000 -0.000001 307 C 17 X 0.000240 0.000000 -0.000030 0.000002 -0.000005 308 C 17 Y 0.000027 0.000000 0.000033 0.000002 -0.000021 309 C 17 Z -0.000013 0.000000 0.000002 0.000000 0.000000 310 C 17 S 0.022005 0.000004 -0.000235 -0.000008 0.000033 311 C 17 X -0.000327 -0.000001 0.000142 -0.000015 0.000065 312 C 17 Y 0.000042 -0.000001 -0.000222 -0.000009 0.000154 313 C 17 Z 0.000024 0.000000 -0.000005 0.000000 0.000001 314 C 17 S 0.018461 -0.000045 0.005585 -0.000301 -0.000335 315 C 17 X 0.008061 -0.000030 0.004180 -0.000137 -0.000312 316 C 17 Y -0.001658 0.000033 0.000163 0.000014 0.000167 317 C 17 Z 0.000046 0.000000 0.000043 -0.000001 -0.000002 318 C 17 XX -0.009264 0.000001 -0.000003 0.000001 -0.000042 319 C 17 YY -0.009218 0.000000 -0.000041 -0.000001 0.000074 320 C 17 ZZ -0.008469 0.000001 -0.000097 -0.000007 0.000019 321 C 17 XY -0.000004 -0.000001 -0.000074 -0.000001 0.000099 322 C 17 XZ -0.000025 0.000000 -0.000006 0.000000 0.000000 323 C 17 YZ 0.000001 0.000000 0.000001 0.000000 0.000000 324 C 18 S 0.000000 -0.011848 0.000000 0.000000 0.000000 325 C 18 S 0.000000 -0.009587 -0.000001 0.000000 0.000000 326 C 18 X 0.000000 0.000005 -0.000001 0.000018 0.000000 327 C 18 Y 0.000000 0.000003 0.000002 -0.000034 0.000000 328 C 18 Z 0.000000 0.000001 0.000000 0.000001 0.000000 329 C 18 S -0.000001 0.000423 -0.000023 -0.000002 0.000002 330 C 18 X -0.000002 0.000462 0.000010 -0.000111 -0.000002 331 C 18 Y 0.000000 -0.001080 -0.000007 0.000230 0.000001 332 C 18 Z 0.000000 0.000005 0.000000 -0.000004 0.000000 333 C 18 S 0.000040 -0.012416 0.000190 -0.003556 -0.000005 334 C 18 X 0.000003 0.003595 -0.000092 0.001603 -0.000007 335 C 18 Y -0.000045 0.005387 -0.000093 0.000821 0.000007 336 C 18 Z 0.000000 0.000028 -0.000001 0.000015 0.000000 337 C 18 XX 0.000000 0.000648 -0.000005 0.000056 0.000000 338 C 18 YY -0.000001 0.001298 -0.000002 -0.000069 0.000000 339 C 18 ZZ 0.000000 0.000370 -0.000011 -0.000021 0.000001 340 C 18 XY 0.000000 -0.000192 0.000000 0.000030 0.000000 341 C 18 XZ 0.000000 0.000006 0.000000 0.000001 0.000000 342 C 18 YZ 0.000000 -0.000004 0.000000 0.000000 0.000000 343 C 19 S -0.011947 -0.000001 0.000000 0.000000 0.000000 344 C 19 S -0.009669 -0.000001 -0.000001 -0.000001 0.000003 345 C 19 X -0.000005 0.000000 -0.000019 0.000001 0.000003 346 C 19 Y -0.000003 0.000000 0.000034 -0.000002 -0.000012 347 C 19 Z 0.000000 0.000000 0.000000 0.000000 0.000000 348 C 19 S 0.000414 -0.000001 -0.000007 -0.000023 0.000016 349 C 19 X -0.000462 0.000001 0.000113 -0.000010 -0.000027 350 C 19 Y 0.001084 0.000000 -0.000228 0.000006 0.000072 351 C 19 Z 0.000005 0.000000 0.000000 0.000000 0.000000 352 C 19 S -0.012303 0.000039 -0.003462 0.000187 0.000091 353 C 19 X -0.003534 -0.000004 -0.001564 0.000090 -0.000061 354 C 19 Y -0.005327 0.000044 -0.000773 0.000093 0.000040 355 C 19 Z -0.000098 0.000000 -0.000041 0.000002 0.000000 356 C 19 XX 0.000649 0.000000 0.000055 -0.000005 -0.000014 357 C 19 YY 0.001297 -0.000001 -0.000071 -0.000002 0.000047 358 C 19 ZZ 0.000369 0.000000 -0.000023 -0.000011 0.000012 359 C 19 XY -0.000194 0.000000 0.000029 0.000000 0.000008 360 C 19 XZ -0.000006 0.000000 -0.000002 0.000000 0.000000 361 C 19 YZ 0.000001 0.000000 -0.000004 0.000000 0.000001 362 H 20 S -0.000004 -0.000016 -0.000001 -0.000011 0.000000 363 H 20 S 0.000024 0.000242 -0.000062 -0.000045 -0.000013 364 H 20 S 0.000020 -0.000121 0.000065 -0.000048 -0.000004 365 H 20 X -0.000001 0.000016 0.000002 0.000000 -0.000002 366 H 20 Y -0.000005 -0.000040 0.000005 0.000006 0.000001 367 H 20 Z 0.000000 -0.000001 0.000000 0.000001 0.000000 368 H 21 S -0.000016 -0.000004 -0.000011 -0.000001 0.000000 369 H 21 S 0.000237 0.000024 -0.000048 -0.000062 0.000023 370 H 21 S -0.000119 0.000021 -0.000046 0.000065 -0.000006 371 H 21 X -0.000016 0.000001 0.000001 -0.000002 -0.000005 372 H 21 Y 0.000039 0.000005 -0.000007 -0.000005 -0.000002 373 H 21 Z 0.000000 0.000000 0.000000 0.000000 0.000000 374 CL22 S 0.000000 0.000000 0.000105 -0.120936 0.000000 375 CL22 S 0.000000 0.000001 0.000283 -0.327078 0.000000 376 CL22 S 0.000000 -0.000011 -0.000445 0.517947 0.000000 377 CL22 S 0.000001 0.000049 -0.000512 0.578135 0.000001 378 CL22 S -0.000001 0.000129 -0.000076 0.085403 0.000000 379 CL22 S -0.000001 -0.001524 0.000155 -0.013185 -0.000008 380 CL22 X 0.000000 0.000008 0.000001 -0.002226 -0.000007 381 CL22 Y 0.000000 -0.000049 -0.000002 0.006486 0.000018 382 CL22 Z 0.000000 0.000000 0.000000 0.000010 0.000000 383 CL22 X 0.000000 0.000007 -0.000001 -0.000470 -0.000002 384 CL22 Y 0.000000 -0.000045 0.000002 0.001355 0.000003 385 CL22 Z 0.000000 0.000000 0.000000 0.000002 0.000000 386 CL22 X 0.000000 -0.000031 0.000004 -0.000167 0.000000 387 CL22 Y 0.000000 0.000185 -0.000013 0.000596 0.000002 388 CL22 Z 0.000000 0.000001 0.000000 0.000001 0.000000 389 CL22 X 0.000000 0.000090 -0.000012 -0.000039 -0.000002 390 CL22 Y 0.000000 -0.000401 0.000033 -0.000110 -0.000002 391 CL22 Z 0.000000 -0.000003 0.000000 0.000001 0.000000 392 CL22 X 0.000004 0.000175 -0.000004 0.000972 -0.000001 393 CL22 Y 0.000001 -0.000223 0.000033 -0.002570 -0.000002 394 CL22 Z 0.000000 -0.000002 0.000001 -0.000007 0.000000 395 CL22 XX 0.000001 0.000089 -0.000004 -0.013005 0.000002 396 CL22 YY 0.000001 0.000049 0.000000 -0.012533 0.000001 397 CL22 ZZ 0.000001 0.000103 -0.000003 -0.013027 0.000002 398 CL22 XY 0.000001 -0.000004 0.000000 -0.000267 -0.000001 399 CL22 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 400 CL22 YZ 0.000000 -0.000001 0.000000 -0.000001 0.000000 401 CL23 S 0.000000 0.000000 -0.120936 -0.000105 -0.000801 402 CL23 S 0.000001 0.000000 -0.327078 -0.000283 -0.002200 403 CL23 S -0.000010 0.000000 0.517948 0.000451 0.003696 404 CL23 S 0.000047 0.000001 0.578134 0.000489 0.003654 405 CL23 S 0.000128 -0.000001 0.085403 0.000071 0.000510 406 CL23 S -0.001497 -0.000001 -0.013166 0.000132 0.000151 407 CL23 X -0.000008 0.000000 0.002228 0.000003 -0.389539 408 CL23 Y 0.000048 0.000000 -0.006486 -0.000009 0.987712 409 CL23 Z 0.000000 0.000000 -0.000021 0.000000 0.002626 410 CL23 X -0.000007 0.000000 0.000471 0.000001 -0.079478 411 CL23 Y 0.000045 0.000000 -0.001355 -0.000004 0.201523 412 CL23 Z 0.000000 0.000000 -0.000004 0.000000 0.000536 413 CL23 X 0.000030 0.000000 0.000166 -0.000004 -0.018606 414 CL23 Y -0.000183 0.000000 -0.000594 0.000012 0.047184 415 CL23 Z 0.000001 0.000000 -0.000002 0.000000 0.000125 416 CL23 X -0.000088 0.000000 0.000040 0.000012 0.001291 417 CL23 Y 0.000394 0.000000 0.000106 -0.000033 -0.003286 418 CL23 Z -0.000002 0.000000 0.000000 0.000000 -0.000009 419 CL23 X -0.000174 -0.000004 -0.000972 0.000002 -0.000316 420 CL23 Y 0.000218 -0.000001 0.002566 -0.000029 0.000737 421 CL23 Z 0.000016 0.000000 0.000017 -0.000001 0.000001 422 CL23 XX 0.000087 0.000001 -0.013006 -0.000026 -0.000022 423 CL23 YY 0.000048 0.000001 -0.012535 -0.000021 -0.000758 424 CL23 ZZ 0.000101 0.000001 -0.013028 -0.000026 0.000095 425 CL23 XY -0.000005 0.000001 -0.000268 -0.000001 0.000364 426 CL23 XZ 0.000001 0.000000 0.000000 0.000000 0.000001 427 CL23 YZ -0.000003 0.000000 -0.000001 0.000000 -0.000002 428 H 24 S 0.000000 -0.000031 -0.000004 -0.000022 0.000000 429 H 24 S 0.000001 0.000660 0.000013 0.000163 -0.000004 430 H 24 S -0.000010 0.000647 -0.000007 0.000219 -0.000004 431 H 24 X -0.000001 0.000011 0.000004 -0.000013 -0.000001 432 H 24 Y 0.000000 -0.000107 -0.000002 -0.000009 0.000001 433 H 24 Z 0.000000 0.000002 0.000000 0.000000 0.000000 434 H 25 S -0.000030 0.000000 -0.000022 -0.000004 0.000000 435 H 25 S 0.000650 0.000001 0.000154 0.000013 0.000055 436 H 25 S 0.000638 -0.000010 0.000211 -0.000007 0.000031 437 H 25 X -0.000010 0.000001 0.000013 -0.000004 -0.000003 438 H 25 Y 0.000107 0.000000 0.000008 0.000002 0.000011 439 H 25 Z 0.000001 0.000000 0.000001 0.000000 0.000000 440 H 26 S 0.000001 0.000174 -0.000002 -0.000055 0.000000 441 H 26 S -0.000006 0.002632 -0.000007 0.000563 0.000003 442 H 26 S -0.000007 -0.000017 -0.000015 0.001057 0.000002 443 H 26 X 0.000001 -0.000831 -0.000001 -0.000030 0.000000 444 H 26 Y 0.000000 0.000154 -0.000002 0.000103 0.000000 445 H 26 Z 0.000000 -0.000015 0.000000 -0.000002 0.000000 446 H 27 S 0.000176 0.000001 -0.000054 -0.000002 0.000021 447 H 27 S 0.002616 -0.000006 0.000552 -0.000006 -0.000003 448 H 27 S -0.000032 -0.000007 0.001047 -0.000014 -0.000052 449 H 27 X 0.000828 -0.000001 0.000028 0.000001 0.000040 450 H 27 Y -0.000154 0.000000 -0.000103 0.000002 0.000012 451 H 27 Z 0.000031 0.000000 0.000006 0.000000 0.000001 452 H 28 S 0.000000 0.000084 -0.000005 -0.000001 0.000000 453 H 28 S 0.000005 -0.001055 0.000030 -0.000141 -0.000001 454 H 28 S 0.000006 -0.000935 0.000031 -0.000248 -0.000001 455 H 28 X -0.000001 0.000110 -0.000003 -0.000014 0.000000 456 H 28 Y 0.000000 0.000199 -0.000002 0.000019 0.000000 457 H 28 Z 0.000000 0.000003 0.000000 0.000000 0.000000 458 H 29 S 0.000082 0.000000 -0.000002 -0.000005 0.000001 459 H 29 S -0.001037 0.000005 -0.000129 0.000030 -0.000015 460 H 29 S -0.000918 0.000005 -0.000237 0.000030 -0.000015 461 H 29 X -0.000109 0.000001 0.000015 0.000003 -0.000005 462 H 29 Y -0.000198 0.000000 -0.000018 0.000002 0.000000 463 H 29 Z 0.000005 0.000000 0.000003 0.000000 0.000000 464 O 30 S 0.000000 0.000001 0.000000 -0.000001 0.000000 465 O 30 S 0.000000 -0.000003 0.000001 0.000006 0.000000 466 O 30 X -0.000001 0.000000 -0.000001 0.000005 0.000000 467 O 30 Y -0.000001 -0.000003 0.000000 -0.000003 0.000000 468 O 30 Z 0.000000 0.000000 0.000000 0.000001 0.000000 469 O 30 S 0.000004 -0.000019 0.000007 0.000045 0.000001 470 O 30 X 0.000003 -0.000002 0.000004 -0.000001 0.000000 471 O 30 Y 0.000003 0.000011 0.000000 0.000013 -0.000001 472 O 30 Z 0.000000 -0.000001 0.000000 -0.000003 0.000000 473 O 30 S -0.000036 0.000210 -0.000088 -0.000530 -0.000020 474 O 30 X -0.000018 0.000086 0.000016 -0.000365 0.000004 475 O 30 Y -0.000019 -0.000018 -0.000017 -0.000085 -0.000003 476 O 30 Z 0.000000 0.000003 0.000000 0.000011 0.000000 477 O 30 XX 0.000002 -0.000008 0.000004 0.000024 0.000001 478 O 30 YY 0.000001 -0.000014 0.000002 0.000030 0.000000 479 O 30 ZZ 0.000003 -0.000011 0.000003 0.000015 0.000001 480 O 30 XY 0.000000 0.000008 0.000000 -0.000011 0.000000 481 O 30 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 482 O 30 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 -7.2367 -7.2272 -7.2271 -7.2263 -7.2262 A A A A A 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000000 0.000000 0.000001 0.000000 3 O 1 X 0.000000 0.000000 0.000000 0.000006 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 -0.000003 0.000000 5 O 1 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 6 O 1 S -0.000001 0.000000 0.000000 -0.000003 0.000000 7 O 1 X 0.000000 0.000000 0.000000 -0.000028 0.000000 8 O 1 Y -0.000001 0.000000 0.000000 0.000011 0.000001 9 O 1 Z 0.000000 0.000005 0.000000 0.000000 0.000000 10 O 1 S 0.000019 0.000001 0.000000 0.000111 -0.000005 11 O 1 X 0.000004 -0.000003 0.000000 0.000062 -0.000006 12 O 1 Y -0.000003 0.000001 0.000000 -0.000044 -0.000001 13 O 1 Z 0.000000 -0.000006 0.000000 0.000001 0.000000 14 O 1 XX -0.000001 0.000000 0.000000 -0.000003 0.000000 15 O 1 YY 0.000000 0.000000 0.000000 0.000004 0.000000 16 O 1 ZZ -0.000001 0.000000 0.000000 0.000007 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.000001 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000001 0.000000 0.000000 0.000000 20 N 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 21 N 2 S -0.000001 0.000000 0.000000 0.000000 0.000000 22 N 2 X 0.000003 0.000000 0.000000 0.000001 -0.000001 23 N 2 Y -0.000001 0.000000 0.000000 0.000000 -0.000001 24 N 2 Z 0.000000 0.000000 -0.000001 0.000000 0.000000 25 N 2 S -0.000004 0.000000 0.000000 -0.000005 -0.000008 26 N 2 X -0.000014 0.000000 0.000000 -0.000005 0.000008 27 N 2 Y 0.000001 0.000000 0.000000 0.000003 0.000006 28 N 2 Z 0.000000 -0.000002 0.000006 0.000000 0.000000 29 N 2 S -0.000012 -0.000004 0.000007 0.000055 0.000148 30 N 2 X 0.000045 0.000004 0.000001 0.000028 0.000000 31 N 2 Y 0.000104 0.000000 0.000001 -0.000009 -0.000114 32 N 2 Z 0.000000 0.000006 -0.000022 -0.000001 -0.000001 33 N 2 XX -0.000005 0.000000 0.000000 0.000001 -0.000002 34 N 2 YY -0.000005 0.000000 0.000000 0.000000 -0.000001 35 N 2 ZZ -0.000007 0.000000 0.000000 -0.000003 -0.000002 36 N 2 XY 0.000002 0.000000 0.000000 -0.000002 0.000001 37 N 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 38 N 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 39 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 40 N 3 S -0.000001 0.000000 0.000000 0.000000 0.000000 41 N 3 X 0.000001 0.000000 0.000000 -0.000001 0.000001 42 N 3 Y 0.000000 0.000000 0.000000 -0.000001 0.000000 43 N 3 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 44 N 3 S -0.000005 0.000001 0.000000 0.000008 0.000005 45 N 3 X -0.000002 0.000001 0.000000 0.000008 -0.000005 46 N 3 Y -0.000001 0.000000 0.000000 0.000006 0.000003 47 N 3 Z 0.000000 0.000006 -0.000002 0.000000 0.000000 48 N 3 S 0.000053 -0.000015 0.000002 -0.000147 -0.000055 49 N 3 X -0.000024 -0.000007 0.000002 0.000000 0.000027 50 N 3 Y 0.000038 -0.000005 0.000000 -0.000114 -0.000009 51 N 3 Z 0.000000 -0.000022 0.000006 0.000001 0.000000 52 N 3 XX -0.000002 0.000000 0.000000 0.000002 -0.000001 53 N 3 YY -0.000002 0.000000 0.000000 0.000001 0.000000 54 N 3 ZZ -0.000003 0.000000 0.000000 0.000002 0.000003 55 N 3 XY -0.000001 0.000000 0.000000 -0.000001 0.000002 56 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 57 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 58 C 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 59 C 4 S 0.000002 0.000000 0.000000 0.000000 -0.000002 60 C 4 X 0.000005 0.000000 0.000000 0.000000 0.000000 61 C 4 Y -0.000002 0.000000 0.000000 -0.000001 0.000001 62 C 4 Z 0.000000 0.000000 0.000001 0.000000 0.000000 63 C 4 S 0.000014 0.000000 -0.000001 -0.000009 -0.000017 64 C 4 X -0.000034 0.000000 0.000000 0.000001 0.000004 65 C 4 Y 0.000009 0.000000 0.000000 0.000005 -0.000010 66 C 4 Z 0.000000 0.000000 -0.000006 0.000000 0.000000 67 C 4 S -0.000682 0.000017 0.000016 0.000290 0.000450 68 C 4 X 0.000555 -0.000021 -0.000001 -0.000197 -0.000126 69 C 4 Y 0.000268 0.000008 -0.000007 -0.000052 -0.000190 70 C 4 Z -0.000005 -0.000013 0.000033 0.000003 0.000002 71 C 4 XX 0.000007 0.000000 0.000000 -0.000001 -0.000008 72 C 4 YY 0.000011 0.000000 0.000000 -0.000003 -0.000015 73 C 4 ZZ 0.000003 0.000000 0.000000 -0.000003 -0.000007 74 C 4 XY 0.000005 0.000000 0.000000 -0.000002 0.000000 75 C 4 XZ 0.000000 0.000001 0.000000 0.000000 0.000000 76 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 77 C 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 78 C 5 S -0.000001 0.000000 0.000000 0.000002 0.000000 79 C 5 X 0.000002 0.000000 0.000000 0.000000 0.000000 80 C 5 Y 0.000001 0.000000 0.000000 0.000001 -0.000001 81 C 5 Z 0.000000 0.000001 0.000000 0.000000 0.000000 82 C 5 S -0.000020 0.000002 0.000000 0.000017 0.000009 83 C 5 X -0.000016 0.000000 0.000000 0.000004 0.000001 84 C 5 Y -0.000006 0.000000 0.000000 -0.000010 0.000005 85 C 5 Z 0.000000 -0.000006 0.000000 0.000000 0.000000 86 C 5 S 0.000666 -0.000043 -0.000007 -0.000450 -0.000290 87 C 5 X 0.000514 -0.000001 -0.000010 -0.000126 -0.000196 88 C 5 Y 0.000151 -0.000030 0.000004 -0.000190 -0.000052 89 C 5 Z -0.000005 0.000033 -0.000013 -0.000001 0.000001 90 C 5 XX -0.000006 0.000001 0.000000 0.000008 0.000001 91 C 5 YY -0.000006 0.000001 0.000000 0.000015 0.000003 92 C 5 ZZ -0.000007 0.000001 0.000000 0.000007 0.000003 93 C 5 XY -0.000001 0.000000 0.000000 0.000000 0.000002 94 C 5 XZ 0.000000 0.000000 -0.000001 0.000000 0.000000 95 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 96 C 6 S 0.000001 0.000000 0.000000 0.000000 0.000000 97 C 6 S 0.000000 0.000000 0.000000 0.000000 0.000001 98 C 6 X 0.000030 0.000000 0.000000 0.000000 -0.000011 99 C 6 Y -0.000018 0.000000 0.000000 0.000000 0.000006 100 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 101 C 6 S -0.000025 0.000000 0.000000 -0.000001 0.000004 102 C 6 X -0.000204 0.000000 0.000001 0.000004 0.000077 103 C 6 Y 0.000100 0.000000 0.000001 -0.000002 -0.000047 104 C 6 Z -0.000002 -0.000001 0.000002 0.000000 0.000001 105 C 6 S 0.000452 -0.000006 -0.000010 -0.000049 -0.000146 106 C 6 X 0.001006 0.000000 -0.000025 -0.000087 -0.001041 107 C 6 Y -0.000247 0.000004 -0.000020 0.000048 0.000578 108 C 6 Z 0.000009 0.000002 0.000016 -0.000001 -0.000006 109 C 6 XX -0.000073 0.000000 0.000000 0.000000 0.000024 110 C 6 YY 0.000027 0.000000 0.000000 0.000000 0.000003 111 C 6 ZZ -0.000012 0.000000 0.000000 -0.000001 0.000004 112 C 6 XY 0.000091 0.000000 0.000000 0.000000 -0.000007 113 C 6 XZ 0.000000 0.000000 -0.000004 0.000000 0.000000 114 C 6 YZ 0.000001 0.000000 0.000005 0.000000 0.000000 115 C 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 116 C 7 S 0.000000 0.000000 0.000000 -0.000001 0.000000 117 C 7 X 0.000001 0.000000 0.000000 -0.000011 0.000000 118 C 7 Y 0.000000 0.000000 0.000000 0.000006 0.000000 119 C 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 120 C 7 S -0.000005 -0.000001 0.000000 -0.000004 0.000001 121 C 7 X -0.000007 0.000001 0.000000 0.000077 0.000004 122 C 7 Y 0.000002 0.000000 0.000000 -0.000047 -0.000002 123 C 7 Z 0.000000 0.000002 -0.000001 0.000001 0.000000 124 C 7 S -0.000073 0.000048 0.000002 0.000137 0.000048 125 C 7 X 0.000105 -0.000062 -0.000001 -0.001037 -0.000087 126 C 7 Y -0.000066 -0.000004 0.000000 0.000581 0.000049 127 C 7 Z 0.000000 0.000016 0.000002 -0.000010 -0.000001 128 C 7 XX -0.000001 0.000000 0.000000 -0.000024 0.000000 129 C 7 YY 0.000000 0.000000 0.000000 -0.000004 0.000000 130 C 7 ZZ -0.000003 0.000000 0.000000 -0.000004 0.000001 131 C 7 XY 0.000000 0.000000 0.000000 0.000007 0.000000 132 C 7 XZ 0.000000 0.000004 0.000000 0.000000 0.000000 133 C 7 YZ 0.000000 -0.000005 0.000000 0.000000 0.000000 134 C 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 135 C 8 S -0.000003 0.000000 0.000000 0.000000 -0.000001 136 C 8 X 0.000012 0.000000 0.000000 0.000000 -0.000001 137 C 8 Y -0.000007 0.000000 0.000000 0.000000 0.000002 138 C 8 Z 0.000000 0.000000 0.000002 0.000000 0.000000 139 C 8 S -0.000022 0.000000 -0.000001 -0.000003 0.000011 140 C 8 X -0.000056 0.000000 0.000000 0.000003 0.000006 141 C 8 Y 0.000042 0.000000 0.000000 0.000002 -0.000015 142 C 8 Z 0.000000 0.000000 -0.000008 0.000000 0.000000 143 C 8 S 0.000316 -0.000003 0.000018 -0.000053 -0.000413 144 C 8 X 0.000193 -0.000001 0.000015 0.000018 0.000109 145 C 8 Y -0.000308 -0.000001 -0.000003 0.000008 0.000626 146 C 8 Z -0.000003 -0.000002 0.000025 0.000001 0.000005 147 C 8 XX -0.000018 0.000000 0.000000 -0.000002 -0.000003 148 C 8 YY -0.000010 0.000000 0.000000 -0.000001 -0.000001 149 C 8 ZZ -0.000015 0.000000 0.000000 -0.000001 0.000004 150 C 8 XY 0.000031 0.000000 0.000000 0.000000 -0.000007 151 C 8 XZ 0.000000 0.000000 0.000001 0.000000 0.000000 152 C 8 YZ 0.000000 0.000000 0.000002 0.000000 0.000000 153 C 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 154 C 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 155 C 9 X 0.000001 0.000000 0.000000 -0.000001 0.000000 156 C 9 Y 0.000000 0.000000 0.000000 0.000002 0.000000 157 C 9 Z 0.000000 0.000002 0.000000 0.000000 0.000000 158 C 9 S -0.000008 0.000001 0.000000 -0.000012 0.000003 159 C 9 X -0.000008 0.000000 0.000000 0.000006 0.000003 160 C 9 Y -0.000003 0.000000 0.000000 -0.000015 0.000002 161 C 9 Z 0.000000 -0.000008 0.000000 0.000000 0.000000 162 C 9 S -0.000050 -0.000040 0.000001 0.000419 0.000053 163 C 9 X 0.000065 0.000026 0.000000 0.000106 0.000018 164 C 9 Y 0.000029 0.000021 -0.000001 0.000626 0.000008 165 C 9 Z 0.000000 0.000025 -0.000002 -0.000001 0.000000 166 C 9 XX -0.000001 0.000000 0.000000 0.000003 0.000002 167 C 9 YY -0.000001 0.000000 0.000000 0.000001 0.000001 168 C 9 ZZ -0.000004 0.000001 0.000000 -0.000004 0.000001 169 C 9 XY 0.000001 0.000000 0.000000 0.000007 0.000000 170 C 9 XZ 0.000000 -0.000001 0.000000 0.000000 0.000000 171 C 9 YZ 0.000000 -0.000002 0.000000 0.000000 0.000000 172 C 10 S 0.000000 0.000000 0.000000 0.000000 -0.000001 173 C 10 S -0.000002 0.000000 0.000000 0.000000 0.000003 174 C 10 X 0.000009 0.000000 0.000000 0.000000 -0.000002 175 C 10 Y 0.000001 0.000000 0.000000 0.000000 0.000002 176 C 10 Z 0.000000 0.000000 -0.000004 0.000000 0.000000 177 C 10 S 0.000008 0.000000 0.000001 0.000003 -0.000004 178 C 10 X -0.000030 0.000000 0.000000 -0.000003 -0.000010 179 C 10 Y -0.000020 0.000000 0.000000 0.000001 -0.000002 180 C 10 Z 0.000000 0.000001 0.000016 0.000000 0.000000 181 C 10 S 0.000269 0.000013 -0.000030 -0.000009 -0.000298 182 C 10 X -0.000136 0.000002 -0.000005 0.000048 0.000164 183 C 10 Y 0.000167 0.000005 -0.000008 0.000004 -0.000372 184 C 10 Z -0.000002 0.000001 -0.000043 0.000000 -0.000001 185 C 10 XX -0.000034 0.000000 0.000000 -0.000001 0.000025 186 C 10 YY 0.000006 0.000000 0.000000 0.000001 0.000000 187 C 10 ZZ 0.000004 0.000000 0.000001 0.000002 -0.000002 188 C 10 XY -0.000015 0.000000 0.000000 0.000000 -0.000003 189 C 10 XZ 0.000000 0.000000 -0.000003 0.000000 0.000000 190 C 10 YZ 0.000000 0.000000 -0.000002 0.000000 0.000000 191 C 11 S 0.000000 0.000000 0.000000 0.000001 0.000000 192 C 11 S 0.000000 0.000000 0.000000 -0.000003 0.000000 193 C 11 X 0.000001 0.000000 0.000000 -0.000002 0.000000 194 C 11 Y 0.000001 0.000000 0.000000 0.000002 0.000000 195 C 11 Z 0.000000 -0.000004 0.000000 0.000000 0.000000 196 C 11 S 0.000000 -0.000001 0.000000 0.000004 -0.000003 197 C 11 X -0.000001 -0.000001 0.000000 -0.000009 -0.000003 198 C 11 Y -0.000007 -0.000001 0.000000 -0.000002 0.000001 199 C 11 Z 0.000000 0.000016 0.000001 0.000000 0.000000 200 C 11 S 0.000043 0.000048 -0.000005 0.000298 0.000010 201 C 11 X -0.000054 0.000016 -0.000001 0.000164 0.000048 202 C 11 Y -0.000041 -0.000017 0.000002 -0.000373 0.000004 203 C 11 Z 0.000000 -0.000043 0.000001 0.000000 0.000000 204 C 11 XX -0.000004 0.000000 0.000000 -0.000025 0.000001 205 C 11 YY 0.000001 0.000000 0.000000 0.000000 -0.000001 206 C 11 ZZ -0.000001 -0.000001 0.000000 0.000002 -0.000002 207 C 11 XY 0.000000 0.000000 0.000000 0.000003 0.000000 208 C 11 XZ 0.000000 0.000003 0.000000 0.000000 0.000000 209 C 11 YZ 0.000000 0.000002 0.000000 0.000000 0.000000 210 C 12 S -0.000036 0.000000 0.000000 0.000000 0.000000 211 C 12 S -0.000097 0.000000 0.000000 0.000000 -0.000004 212 C 12 X 0.000081 0.000000 0.000000 0.000000 -0.000006 213 C 12 Y -0.000218 0.000000 0.000000 0.000000 -0.000007 214 C 12 Z 0.000000 0.000000 -0.000003 0.000000 0.000000 215 C 12 S 0.000473 0.000000 -0.000001 -0.000002 -0.000031 216 C 12 X -0.000089 0.000000 -0.000001 -0.000002 0.000123 217 C 12 Y 0.000236 0.000000 -0.000001 0.000000 0.000051 218 C 12 Z -0.000001 0.000000 0.000084 0.000000 0.000002 219 C 12 S -0.001437 0.000001 0.000030 0.000080 0.001054 220 C 12 X 0.000690 -0.000003 -0.000004 -0.000051 -0.000789 221 C 12 Y -0.000573 -0.000001 0.000019 0.000000 0.000024 222 C 12 Z 0.000008 -0.000002 -0.000135 -0.000001 -0.000012 223 C 12 XX 0.000142 0.000000 0.000000 0.000001 -0.000012 224 C 12 YY -0.000208 0.000000 0.000000 0.000000 -0.000005 225 C 12 ZZ 0.000018 0.000000 0.000000 0.000000 -0.000020 226 C 12 XY 0.000180 0.000000 0.000000 0.000000 0.000011 227 C 12 XZ 0.000002 0.000000 0.000008 0.000000 0.000000 228 C 12 YZ 0.000001 0.000000 -0.000019 0.000000 0.000000 229 C 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 230 C 13 S 0.000000 0.000000 0.000000 0.000004 0.000000 231 C 13 X 0.000000 0.000000 0.000000 -0.000006 0.000000 232 C 13 Y 0.000000 0.000000 0.000000 -0.000007 0.000000 233 C 13 Z 0.000000 -0.000003 0.000000 0.000000 0.000000 234 C 13 S -0.000004 0.000003 0.000000 0.000031 0.000002 235 C 13 X 0.000001 0.000000 0.000000 0.000123 -0.000002 236 C 13 Y 0.000000 -0.000001 0.000000 0.000051 0.000000 237 C 13 Z 0.000000 0.000084 0.000000 0.000001 0.000000 238 C 13 S 0.000102 -0.000095 -0.000002 -0.001048 -0.000080 239 C 13 X 0.000071 -0.000034 -0.000001 -0.000785 -0.000051 240 C 13 Y -0.000005 0.000041 0.000000 0.000021 0.000000 241 C 13 Z 0.000001 -0.000136 -0.000002 -0.000011 -0.000001 242 C 13 XX 0.000000 0.000001 0.000000 0.000012 -0.000001 243 C 13 YY 0.000000 0.000000 0.000000 0.000005 0.000000 244 C 13 ZZ -0.000001 0.000002 0.000000 0.000020 0.000000 245 C 13 XY 0.000000 0.000000 0.000000 -0.000011 0.000000 246 C 13 XZ 0.000000 -0.000008 0.000000 0.000000 0.000000 247 C 13 YZ 0.000000 0.000019 0.000000 0.000000 0.000000 248 C 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 249 C 14 S 0.000001 0.000000 0.000000 0.000000 -0.000001 250 C 14 X 0.000001 0.000000 0.000000 0.000000 0.000002 251 C 14 Y -0.000003 0.000000 0.000000 0.000000 0.000000 252 C 14 Z 0.000000 0.000000 0.000000 0.000000 0.000000 253 C 14 S -0.000006 0.000000 0.000000 -0.000001 -0.000001 254 C 14 X -0.000011 0.000000 0.000000 -0.000001 -0.000017 255 C 14 Y 0.000026 0.000000 0.000001 0.000000 -0.000001 256 C 14 Z 0.000000 0.000000 -0.000002 0.000000 0.000000 257 C 14 S -0.000024 0.000002 -0.000017 0.000008 -0.000308 258 C 14 X -0.000144 0.000000 -0.000005 0.000003 0.000245 259 C 14 Y 0.000100 -0.000001 0.000007 0.000002 0.000102 260 C 14 Z 0.000001 0.000000 -0.000013 0.000000 0.000000 261 C 14 XX -0.000013 0.000000 0.000000 0.000000 -0.000008 262 C 14 YY 0.000010 0.000000 0.000000 0.000000 0.000003 263 C 14 ZZ -0.000003 0.000000 0.000000 0.000000 -0.000002 264 C 14 XY -0.000007 0.000000 0.000000 0.000000 0.000006 265 C 14 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 266 C 14 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 267 C 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 268 C 15 S 0.000000 0.000000 0.000000 0.000001 0.000000 269 C 15 X 0.000000 0.000000 0.000000 0.000002 0.000000 270 C 15 Y 0.000000 0.000000 0.000000 0.000000 0.000000 271 C 15 Z 0.000000 0.000000 0.000000 0.000000 0.000000 272 C 15 S -0.000003 -0.000002 0.000000 0.000001 0.000001 273 C 15 X 0.000001 -0.000001 0.000000 -0.000016 -0.000001 274 C 15 Y 0.000002 0.000001 0.000000 -0.000001 0.000000 275 C 15 Z 0.000000 -0.000002 0.000000 0.000000 0.000000 276 C 15 S 0.000066 0.000063 -0.000001 0.000303 -0.000008 277 C 15 X 0.000001 0.000001 0.000000 0.000245 0.000003 278 C 15 Y 0.000030 0.000034 0.000000 0.000099 0.000002 279 C 15 Z 0.000000 -0.000013 0.000000 0.000004 0.000000 280 C 15 XX 0.000000 0.000000 0.000000 0.000008 0.000000 281 C 15 YY -0.000001 -0.000001 0.000000 -0.000002 0.000000 282 C 15 ZZ -0.000001 -0.000001 0.000000 0.000002 0.000000 283 C 15 XY 0.000000 0.000000 0.000000 -0.000006 0.000000 284 C 15 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 285 C 15 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 286 C 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 287 C 16 S 0.000001 0.000000 0.000000 0.000000 0.000001 288 C 16 X -0.000005 0.000000 0.000000 0.000000 0.000000 289 C 16 Y -0.000021 0.000000 0.000000 0.000000 0.000000 290 C 16 Z 0.000000 0.000000 -0.000002 0.000000 0.000000 291 C 16 S -0.000034 0.000000 0.000000 0.000001 -0.000004 292 C 16 X 0.000065 0.000000 0.000000 0.000000 0.000016 293 C 16 Y 0.000155 0.000000 0.000000 0.000001 0.000039 294 C 16 Z 0.000001 0.000000 0.000011 0.000000 0.000000 295 C 16 S 0.000346 0.000002 -0.000017 -0.000002 -0.000040 296 C 16 X -0.000319 0.000000 0.000012 0.000008 0.000329 297 C 16 Y 0.000168 -0.000001 0.000000 -0.000018 -0.000253 298 C 16 Z -0.000004 0.000001 -0.000012 0.000000 0.000007 299 C 16 XX 0.000042 0.000000 0.000000 0.000000 -0.000003 300 C 16 YY -0.000075 0.000000 0.000000 0.000000 0.000001 301 C 16 ZZ -0.000019 0.000000 0.000000 0.000000 -0.000008 302 C 16 XY -0.000099 0.000000 0.000000 0.000000 -0.000040 303 C 16 XZ 0.000001 0.000000 -0.000001 0.000000 0.000000 304 C 16 YZ -0.000001 0.000000 0.000006 0.000000 -0.000001 305 C 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 306 C 17 S 0.000000 0.000000 0.000000 -0.000001 0.000000 307 C 17 X 0.000000 0.000000 0.000000 0.000000 0.000000 308 C 17 Y 0.000000 0.000000 0.000000 0.000000 0.000000 309 C 17 Z 0.000000 -0.000002 0.000000 0.000000 0.000000 310 C 17 S -0.000001 -0.000003 0.000000 0.000004 -0.000001 311 C 17 X -0.000001 0.000001 0.000000 0.000016 0.000000 312 C 17 Y -0.000001 0.000000 0.000000 0.000039 0.000001 313 C 17 Z 0.000000 0.000011 0.000000 -0.000001 0.000000 314 C 17 S 0.000005 0.000066 0.000000 0.000035 0.000002 315 C 17 X -0.000008 0.000049 0.000000 0.000325 0.000008 316 C 17 Y 0.000023 -0.000019 0.000000 -0.000250 -0.000018 317 C 17 Z 0.000000 -0.000012 0.000001 0.000007 0.000000 318 C 17 XX 0.000000 -0.000002 0.000000 0.000003 0.000000 319 C 17 YY 0.000000 0.000000 0.000000 -0.000001 0.000000 320 C 17 ZZ -0.000001 -0.000001 0.000000 0.000008 0.000000 321 C 17 XY 0.000000 0.000000 0.000000 0.000040 0.000000 322 C 17 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 323 C 17 YZ 0.000000 -0.000006 0.000000 0.000001 0.000000 324 C 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 325 C 18 S -0.000003 0.000000 0.000000 0.000000 -0.000001 326 C 18 X 0.000003 0.000000 0.000000 0.000000 0.000002 327 C 18 Y -0.000012 0.000000 0.000000 0.000000 -0.000002 328 C 18 Z 0.000000 0.000000 0.000001 0.000000 0.000000 329 C 18 S -0.000016 0.000000 0.000000 0.000000 -0.000016 330 C 18 X -0.000026 0.000000 0.000000 0.000000 -0.000012 331 C 18 Y 0.000072 0.000000 0.000000 0.000000 0.000019 332 C 18 Z -0.000001 0.000000 -0.000006 0.000000 0.000000 333 C 18 S -0.000102 0.000000 0.000015 0.000009 0.000198 334 C 18 X -0.000056 0.000001 -0.000007 0.000007 0.000012 335 C 18 Y 0.000045 0.000000 -0.000004 -0.000007 -0.000262 336 C 18 Z -0.000001 0.000000 0.000023 0.000000 0.000000 337 C 18 XX 0.000014 0.000000 0.000000 0.000000 0.000002 338 C 18 YY -0.000046 0.000000 0.000000 0.000000 -0.000015 339 C 18 ZZ -0.000012 0.000000 0.000000 0.000000 -0.000005 340 C 18 XY -0.000008 0.000000 0.000000 0.000000 0.000003 341 C 18 XZ 0.000000 0.000000 -0.000003 0.000000 0.000000 342 C 18 YZ 0.000000 0.000000 -0.000001 0.000000 0.000000 343 C 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 344 C 19 S 0.000000 0.000000 0.000000 0.000001 0.000000 345 C 19 X 0.000000 0.000000 0.000000 0.000002 0.000000 346 C 19 Y 0.000000 0.000000 0.000000 -0.000002 0.000000 347 C 19 Z 0.000000 0.000001 0.000000 0.000000 0.000000 348 C 19 S -0.000002 0.000003 0.000000 0.000016 0.000000 349 C 19 X -0.000002 0.000000 0.000000 -0.000012 0.000000 350 C 19 Y 0.000001 -0.000001 0.000000 0.000019 0.000000 351 C 19 Z 0.000000 -0.000006 0.000000 0.000000 0.000000 352 C 19 S 0.000005 -0.000066 0.000000 -0.000192 -0.000009 353 C 19 X -0.000007 -0.000021 0.000000 0.000013 0.000007 354 C 19 Y 0.000007 -0.000037 0.000000 -0.000259 -0.000007 355 C 19 Z 0.000000 0.000023 0.000000 -0.000003 0.000000 356 C 19 XX 0.000000 0.000001 0.000000 -0.000002 0.000000 357 C 19 YY 0.000000 0.000001 0.000000 0.000015 0.000000 358 C 19 ZZ -0.000001 0.000001 0.000000 0.000005 0.000000 359 C 19 XY 0.000000 0.000001 0.000000 -0.000003 0.000000 360 C 19 XZ 0.000000 0.000002 0.000000 0.000000 0.000000 361 C 19 YZ 0.000000 0.000001 0.000000 0.000000 0.000000 362 H 20 S 0.000000 0.000000 0.000000 0.000004 0.000002 363 H 20 S -0.000022 0.000002 -0.000001 -0.000013 0.000013 364 H 20 S 0.000006 0.000000 0.000001 0.000013 0.000011 365 H 20 X -0.000005 0.000000 0.000000 -0.000001 0.000001 366 H 20 Y -0.000002 0.000000 0.000000 0.000003 0.000001 367 H 20 Z 0.000000 0.000000 0.000003 0.000000 0.000000 368 H 21 S 0.000000 0.000000 0.000000 -0.000002 -0.000004 369 H 21 S 0.000013 0.000002 -0.000001 -0.000013 0.000013 370 H 21 S 0.000004 -0.000001 0.000000 -0.000011 -0.000013 371 H 21 X -0.000002 0.000000 0.000000 0.000001 -0.000001 372 H 21 Y 0.000001 0.000000 0.000000 0.000001 0.000003 373 H 21 Z 0.000000 0.000003 0.000000 0.000000 0.000000 374 CL22 S 0.000801 0.000000 0.000000 0.000000 0.000037 375 CL22 S 0.002200 0.000000 0.000001 0.000000 0.000102 376 CL22 S -0.003696 0.000000 -0.000002 0.000000 -0.000169 377 CL22 S -0.003655 0.000000 -0.000002 0.000000 -0.000187 378 CL22 S -0.000509 0.000000 -0.000001 0.000000 -0.000002 379 CL22 S -0.000153 0.000000 0.000006 0.000000 0.000045 380 CL22 X -0.389243 0.000000 -0.009346 0.000007 0.988149 381 CL22 Y 0.987832 0.000000 -0.004293 0.000003 0.389358 382 CL22 Z 0.000568 -0.000001 1.062077 0.000000 0.010269 383 CL22 X -0.079418 0.000000 -0.001905 0.000002 0.201374 384 CL22 Y 0.201547 0.000000 -0.000875 0.000001 0.079348 385 CL22 Z 0.000116 0.000000 0.216472 0.000000 0.002093 386 CL22 X -0.018592 0.000000 -0.000439 0.000000 0.046386 387 CL22 Y 0.047190 0.000000 -0.000202 0.000000 0.018273 388 CL22 Z 0.000027 0.000000 0.049897 0.000000 0.000482 389 CL22 X 0.001290 0.000000 0.000030 0.000001 -0.003241 390 CL22 Y -0.003287 0.000000 0.000015 0.000000 -0.001269 391 CL22 Z -0.000002 0.000000 -0.003468 0.000000 -0.000033 392 CL22 X -0.000316 0.000000 -0.000007 0.000002 0.000831 393 CL22 Y 0.000737 0.000000 -0.000002 0.000001 0.000333 394 CL22 Z 0.000000 0.000000 0.000811 0.000000 0.000009 395 CL22 XX 0.000022 0.000000 0.000002 0.000000 -0.000231 396 CL22 YY 0.000759 0.000000 -0.000003 0.000000 0.000245 397 CL22 ZZ -0.000095 0.000000 0.000001 0.000000 -0.000019 398 CL22 XY -0.000364 0.000000 -0.000003 0.000001 0.000335 399 CL22 XZ 0.000000 0.000000 -0.000130 0.000000 -0.000001 400 CL22 YZ 0.000001 0.000000 0.000395 0.000000 0.000004 401 CL23 S 0.000000 0.000000 0.000000 -0.000037 0.000000 402 CL23 S 0.000000 0.000000 0.000000 -0.000103 0.000000 403 CL23 S 0.000000 0.000000 0.000000 0.000169 0.000000 404 CL23 S -0.000001 0.000001 0.000000 0.000187 0.000000 405 CL23 S 0.000000 0.000001 0.000000 0.000001 0.000000 406 CL23 S 0.000008 -0.000013 0.000000 -0.000043 0.000000 407 CL23 X 0.000007 -0.007363 0.000000 0.988049 -0.000007 408 CL23 Y -0.000019 -0.005727 0.000000 0.389643 -0.000003 409 CL23 Z 0.000000 1.062086 0.000001 0.008951 0.000000 410 CL23 X 0.000001 -0.001501 0.000000 0.201354 -0.000001 411 CL23 Y -0.000004 -0.001167 0.000000 0.079406 -0.000001 412 CL23 Z 0.000000 0.216474 0.000000 0.001824 0.000000 413 CL23 X 0.000001 -0.000345 0.000000 0.046381 -0.000001 414 CL23 Y 0.000000 -0.000270 0.000000 0.018287 0.000000 415 CL23 Z 0.000000 0.049897 0.000000 0.000420 0.000000 416 CL23 X -0.000002 0.000023 0.000000 -0.003241 0.000001 417 CL23 Y -0.000002 0.000022 0.000000 -0.001270 0.000000 418 CL23 Z 0.000000 -0.003468 0.000000 -0.000030 0.000000 419 CL23 X -0.000001 -0.000005 0.000000 0.000830 0.000002 420 CL23 Y -0.000002 -0.000002 0.000000 0.000333 0.000001 421 CL23 Z 0.000000 0.000811 0.000000 0.000009 0.000000 422 CL23 XX -0.000002 -0.000001 0.000000 0.000231 0.000000 423 CL23 YY -0.000001 0.000004 0.000000 -0.000245 0.000000 424 CL23 ZZ -0.000002 -0.000001 0.000000 0.000019 0.000000 425 CL23 XY 0.000001 0.000002 0.000000 -0.000334 -0.000001 426 CL23 XZ 0.000000 0.000130 0.000000 0.000000 0.000000 427 CL23 YZ 0.000000 -0.000394 0.000000 -0.000004 0.000000 428 H 24 S 0.000000 0.000000 0.000000 0.000000 -0.000002 429 H 24 S -0.000054 0.000000 -0.000001 -0.000001 0.000025 430 H 24 S -0.000030 0.000000 -0.000001 -0.000002 0.000001 431 H 24 X -0.000003 0.000000 0.000000 0.000000 -0.000005 432 H 24 Y 0.000011 0.000000 0.000000 0.000000 -0.000003 433 H 24 Z 0.000000 0.000000 0.000001 0.000000 0.000000 434 H 25 S 0.000000 0.000000 0.000000 0.000002 0.000000 435 H 25 S 0.000004 0.000005 0.000000 -0.000025 0.000001 436 H 25 S 0.000004 0.000005 0.000000 -0.000002 0.000002 437 H 25 X -0.000001 0.000000 0.000000 -0.000005 0.000000 438 H 25 Y 0.000001 0.000000 0.000000 -0.000003 0.000000 439 H 25 Z 0.000000 0.000001 0.000000 0.000000 0.000000 440 H 26 S -0.000021 0.000000 0.000000 0.000000 0.000003 441 H 26 S 0.000004 0.000000 -0.000002 -0.000003 -0.000098 442 H 26 S 0.000053 0.000000 -0.000002 -0.000003 -0.000231 443 H 26 X 0.000040 0.000000 0.000000 0.000000 0.000024 444 H 26 Y 0.000012 0.000000 0.000000 0.000000 0.000024 445 H 26 Z 0.000001 0.000000 -0.000003 0.000000 0.000000 446 H 27 S 0.000000 -0.000001 0.000000 -0.000003 0.000000 447 H 27 S -0.000003 0.000011 0.000000 0.000098 0.000003 448 H 27 S -0.000002 0.000011 0.000000 0.000231 0.000003 449 H 27 X 0.000000 0.000001 0.000000 0.000024 0.000000 450 H 27 Y 0.000000 0.000000 0.000000 0.000024 0.000000 451 H 27 Z 0.000000 -0.000003 0.000000 0.000001 0.000000 452 H 28 S -0.000001 0.000000 0.000000 0.000000 -0.000002 453 H 28 S 0.000014 0.000000 0.000001 -0.000001 0.000029 454 H 28 S 0.000014 0.000000 0.000001 0.000000 0.000063 455 H 28 X -0.000005 0.000000 0.000000 0.000000 -0.000006 456 H 28 Y 0.000000 0.000000 0.000000 0.000000 0.000003 457 H 28 Z 0.000000 0.000000 -0.000002 0.000000 0.000000 458 H 29 S 0.000000 0.000001 0.000000 0.000002 0.000000 459 H 29 S 0.000001 -0.000008 0.000000 -0.000028 0.000001 460 H 29 S 0.000001 -0.000007 0.000000 -0.000063 0.000000 461 H 29 X 0.000000 -0.000001 0.000000 -0.000006 0.000000 462 H 29 Y 0.000000 0.000000 0.000000 0.000003 0.000000 463 H 29 Z 0.000000 -0.000002 0.000000 0.000000 0.000000 464 O 30 S 0.000000 0.000000 0.000000 0.000000 0.000000 465 O 30 S 0.000000 0.000000 0.000000 0.000000 -0.000001 466 O 30 X 0.000000 0.000000 0.000000 0.000000 0.000006 467 O 30 Y 0.000000 0.000000 0.000000 0.000000 -0.000003 468 O 30 Z 0.000000 0.000000 -0.000001 0.000000 0.000000 469 O 30 S 0.000000 0.000000 0.000000 0.000000 0.000003 470 O 30 X 0.000000 0.000000 0.000000 0.000000 -0.000028 471 O 30 Y 0.000000 0.000000 0.000000 0.000001 0.000011 472 O 30 Z 0.000000 0.000000 0.000005 0.000000 0.000000 473 O 30 S 0.000018 0.000001 0.000000 0.000005 -0.000111 474 O 30 X 0.000005 0.000000 0.000001 -0.000006 0.000062 475 O 30 Y -0.000019 0.000000 0.000001 -0.000001 -0.000044 476 O 30 Z 0.000001 0.000000 -0.000006 0.000000 0.000000 477 O 30 XX 0.000001 0.000000 0.000000 0.000000 0.000003 478 O 30 YY -0.000005 0.000000 0.000000 0.000000 -0.000004 479 O 30 ZZ 0.000002 0.000000 0.000000 0.000000 -0.000007 480 O 30 XY -0.000001 0.000000 0.000000 0.000000 0.000000 481 O 30 XZ 0.000000 0.000000 -0.000001 0.000000 0.000000 482 O 30 YZ 0.000000 0.000000 -0.000001 0.000000 0.000000 31 32 33 34 35 -1.0532 -1.0475 -1.0016 -0.9958 -0.9014 A A A A A 1 O 1 S -0.066512 -0.074452 0.033529 0.015095 0.002547 2 O 1 S -0.107026 -0.119825 0.054017 0.024252 0.004093 3 O 1 X -0.002383 -0.003285 0.002914 -0.000482 -0.002876 4 O 1 Y -0.047151 -0.052334 0.021431 0.008585 0.001182 5 O 1 Z 0.000137 0.000162 -0.000101 -0.000029 -0.000003 6 O 1 S 0.304583 0.341449 -0.155382 -0.070356 -0.012271 7 O 1 X -0.003224 -0.004786 0.004455 -0.000480 -0.004191 8 O 1 Y -0.068734 -0.076320 0.032128 0.013343 0.001667 9 O 1 Z 0.000173 0.000206 -0.000133 -0.000066 -0.000014 10 O 1 S 0.237489 0.263972 -0.117744 -0.048729 -0.006765 11 O 1 X 0.000868 0.001013 0.002275 -0.001985 -0.004735 12 O 1 Y -0.032955 -0.035894 0.013302 0.005409 0.000491 13 O 1 Z 0.000129 0.000162 -0.000154 0.000030 0.000041 14 O 1 XX -0.007886 -0.008806 0.003776 0.001167 0.000212 15 O 1 YY 0.007864 0.008780 -0.004170 -0.002174 -0.000364 16 O 1 ZZ -0.006634 -0.007337 0.003029 0.001245 0.000043 17 O 1 XY 0.001399 0.001701 -0.001251 -0.000335 0.000721 18 O 1 XZ -0.000002 -0.000002 0.000002 0.000006 -0.000001 19 O 1 YZ -0.000053 -0.000063 0.000044 0.000023 0.000002 20 N 2 S -0.021520 0.006594 -0.061786 0.066555 0.013686 21 N 2 S -0.033665 0.010323 -0.097036 0.104417 0.021521 22 N 2 X 0.001460 -0.003756 0.009794 -0.013106 0.009533 23 N 2 Y -0.008245 0.003994 -0.017615 0.016378 0.004652 24 N 2 Z 0.000164 -0.000020 0.000453 -0.000473 -0.000156 25 N 2 S 0.088890 -0.027135 0.260551 -0.282609 -0.060230 26 N 2 X 0.002216 -0.005513 0.014409 -0.019103 0.012886 27 N 2 Y -0.012447 0.006670 -0.024941 0.024802 0.006645 28 N 2 Z 0.000262 -0.000036 0.000713 -0.000750 -0.000229 29 N 2 S 0.093563 -0.035290 0.235407 -0.228255 -0.042038 30 N 2 X 0.001401 -0.010107 0.017051 -0.030690 0.019157 31 N 2 Y -0.017665 0.007343 -0.036057 0.027198 0.009285 32 N 2 Z 0.000179 -0.000015 0.000335 -0.000197 -0.000184 33 N 2 XX 0.001141 0.000135 0.003768 -0.004502 0.000028 34 N 2 YY 0.002096 -0.000908 0.002927 -0.004105 -0.001921 35 N 2 ZZ -0.003700 0.001027 -0.009147 0.009223 0.001197 36 N 2 XY -0.000155 0.000496 -0.000077 0.000781 -0.000902 37 N 2 XZ -0.000029 -0.000018 -0.000057 0.000047 0.000043 38 N 2 YZ -0.000012 0.000007 -0.000032 0.000025 0.000010 39 N 3 S -0.021338 -0.007334 -0.060748 -0.067373 0.014235 40 N 3 S -0.033380 -0.011481 -0.095408 -0.105702 0.022384 41 N 3 X -0.001349 -0.003813 -0.009553 -0.013201 -0.009664 42 N 3 Y 0.008159 0.004281 0.017434 0.016711 -0.004775 43 N 3 Z -0.000149 -0.000021 -0.000382 -0.000408 0.000146 44 N 3 S 0.088148 0.030197 0.256154 0.286067 -0.062645 45 N 3 X -0.002056 -0.005595 -0.014063 -0.019253 -0.013055 46 N 3 Y 0.012297 0.007099 0.024650 0.025262 -0.006831 47 N 3 Z -0.000231 -0.000035 -0.000599 -0.000651 0.000190 48 N 3 S 0.092556 0.038498 0.231940 0.231517 -0.043667 49 N 3 X -0.001097 -0.010195 -0.016613 -0.030929 -0.019311 50 N 3 Y 0.017468 0.007918 0.035678 0.027776 -0.009460 51 N 3 Z -0.000159 0.000049 -0.000296 -0.000122 0.000266 52 N 3 XX 0.001144 -0.000096 0.003696 0.004548 0.000014 53 N 3 YY 0.002073 0.000978 0.002868 0.004151 -0.001981 54 N 3 ZZ -0.003671 -0.001152 -0.009004 -0.009346 0.001247 55 N 3 XY -0.000139 -0.000501 -0.000065 -0.000781 -0.000910 56 N 3 XZ -0.000035 0.000017 -0.000076 -0.000070 0.000050 57 N 3 YZ -0.000017 -0.000007 -0.000041 -0.000040 0.000011 58 C 4 S -0.022441 0.008205 -0.036713 0.026128 0.014974 59 C 4 S -0.034076 0.012537 -0.056071 0.039828 0.023161 60 C 4 X 0.003812 -0.009936 0.006470 -0.023917 0.006146 61 C 4 Y 0.000955 0.004710 0.023538 -0.033082 -0.005228 62 C 4 Z -0.000057 0.000125 -0.000097 0.000296 -0.000030 63 C 4 S 0.088658 -0.031654 0.143918 -0.104360 -0.060912 64 C 4 X 0.008642 -0.019929 0.010738 -0.032851 0.008922 65 C 4 Y -0.001115 0.008207 0.037850 -0.048094 -0.008764 66 C 4 Z -0.000149 0.000204 -0.000124 0.000381 -0.000041 67 C 4 S -0.018882 -0.044331 0.057541 -0.053471 -0.034541 68 C 4 X -0.025249 0.062713 0.014608 0.031654 -0.010732 69 C 4 Y -0.027088 0.019832 -0.064233 0.006456 0.031234 70 C 4 Z 0.000469 -0.000458 -0.000025 -0.000392 0.000032 71 C 4 XX 0.002883 0.001692 0.003270 -0.004477 0.000058 72 C 4 YY 0.005004 -0.003826 0.006270 -0.007693 -0.002596 73 C 4 ZZ -0.004524 0.001806 -0.008341 0.006816 0.002845 74 C 4 XY -0.000435 0.002937 0.010668 -0.006078 -0.002630 75 C 4 XZ -0.000097 0.000010 -0.000122 0.000110 0.000056 76 C 4 YZ 0.000013 -0.000042 -0.000129 0.000079 0.000033 77 C 5 S -0.022216 -0.008938 -0.036324 -0.026674 0.015195 78 C 5 S -0.033732 -0.013651 -0.055477 -0.040660 0.023505 79 C 5 X -0.003549 -0.010065 -0.006116 -0.024019 -0.006000 80 C 5 Y -0.001109 0.004637 -0.023079 -0.033426 0.005583 81 C 5 Z 0.000069 0.000121 0.000156 0.000353 0.000006 82 C 5 S 0.087794 0.034544 0.142370 0.106502 -0.061813 83 C 5 X -0.008097 -0.020209 -0.010232 -0.033026 -0.008671 84 C 5 Y 0.000863 0.008170 -0.037170 -0.048635 0.009306 85 C 5 Z 0.000153 0.000252 0.000206 0.000430 0.000012 86 C 5 S -0.020163 0.044010 0.056818 0.054256 -0.035020 87 C 5 X 0.023349 0.063313 -0.014944 0.031490 0.010694 88 C 5 Y 0.026498 0.020762 0.064113 0.007424 -0.031345 89 C 5 Z -0.000553 -0.000878 0.000141 -0.000272 -0.000105 90 C 5 XX 0.002950 -0.001587 0.003221 0.004535 0.000123 91 C 5 YY 0.004890 0.003978 0.006144 0.007772 -0.002691 92 C 5 ZZ -0.004475 -0.001957 -0.008239 -0.006937 0.002897 93 C 5 XY -0.000348 -0.002935 0.010586 0.006228 -0.002652 94 C 5 XZ -0.000077 0.000017 -0.000156 -0.000145 0.000064 95 C 5 YZ 0.000010 0.000041 -0.000147 -0.000104 0.000038 96 C 6 S -0.011492 0.009414 -0.014097 0.018484 -0.029133 97 C 6 S -0.017311 0.014236 -0.021234 0.027839 -0.044374 98 C 6 X -0.007580 0.005809 -0.008917 0.010434 0.018299 99 C 6 Y -0.002161 0.003749 0.011217 -0.011000 0.003519 100 C 6 Z 0.000037 -0.000025 0.000081 -0.000097 0.000282 101 C 6 S 0.045721 -0.037332 0.054202 -0.072821 0.118093 102 C 6 X -0.012681 0.010262 -0.010787 0.013968 0.027703 103 C 6 Y -0.005112 0.007854 0.017986 -0.017479 0.005008 104 C 6 Z 0.000016 -0.000002 0.000135 -0.000143 0.000406 105 C 6 S -0.024572 0.023416 0.040016 -0.009010 0.015240 106 C 6 X 0.021558 -0.029538 -0.073410 0.044620 -0.009623 107 C 6 Y -0.005036 0.004314 0.022746 -0.011840 -0.028420 108 C 6 Z 0.000070 -0.000028 -0.000106 0.000118 -0.000107 109 C 6 XX 0.000859 0.000120 0.004698 -0.005111 0.007108 110 C 6 YY 0.003093 -0.002747 0.001947 -0.003207 0.001689 111 C 6 ZZ -0.001481 0.001258 -0.002880 0.003050 -0.003639 112 C 6 XY 0.002242 -0.002918 -0.004172 0.003769 -0.001019 113 C 6 XZ 0.000007 -0.000012 -0.000027 0.000014 0.000112 114 C 6 YZ 0.000005 -0.000003 0.000020 -0.000026 -0.000007 115 C 7 S -0.011274 -0.009820 -0.013856 -0.018753 -0.029796 116 C 7 S -0.016983 -0.014847 -0.020873 -0.028248 -0.045385 117 C 7 X 0.007448 0.006078 0.008777 0.010594 -0.018749 118 C 7 Y 0.002060 0.003810 -0.011101 -0.011197 -0.003586 119 C 7 Z 0.000014 0.000012 0.000020 0.000024 -0.000195 120 C 7 S 0.044852 0.038937 0.053245 0.073852 0.120780 121 C 7 X 0.012420 0.010680 0.010579 0.014144 -0.028398 122 C 7 Y 0.004901 0.008000 -0.017800 -0.017790 -0.005086 123 C 7 Z 0.000067 0.000059 0.000006 0.000030 -0.000293 124 C 7 S -0.023827 -0.024113 0.040216 0.009893 0.015796 125 C 7 X -0.020671 -0.029869 0.072807 0.045697 0.009919 126 C 7 Y 0.004848 0.004447 -0.022622 -0.012237 0.029054 127 C 7 Z -0.000436 -0.000463 0.000453 0.000251 0.000107 128 C 7 XX 0.000861 -0.000091 0.004628 0.005181 0.007266 129 C 7 YY 0.003022 0.002848 0.001896 0.003239 0.001720 130 C 7 ZZ -0.001454 -0.001313 -0.002843 -0.003106 -0.003718 131 C 7 XY 0.002165 0.002984 -0.004120 -0.003823 -0.001027 132 C 7 XZ -0.000018 -0.000028 0.000053 0.000054 0.000129 133 C 7 YZ 0.000012 0.000014 -0.000023 -0.000007 -0.000013 134 C 8 S -0.011346 0.005755 -0.033698 0.038472 -0.015685 135 C 8 S -0.017125 0.008689 -0.051479 0.058750 -0.023966 136 C 8 X -0.008436 0.003206 -0.026706 0.028828 0.018752 137 C 8 Y -0.004168 0.003000 -0.006686 0.007682 -0.004491 138 C 8 Z -0.000007 0.000006 -0.000009 0.000014 0.000023 139 C 8 S 0.044471 -0.021907 0.134317 -0.153272 0.062972 140 C 8 X -0.012966 0.003603 -0.039931 0.044225 0.028068 141 C 8 Y -0.007465 0.006110 -0.008251 0.010324 -0.007792 142 C 8 Z -0.000003 0.000022 -0.000006 0.000009 0.000050 143 C 8 S 0.029938 -0.015747 0.006933 -0.029337 0.050633 144 C 8 X 0.018101 -0.002309 0.036832 -0.045116 0.032528 145 C 8 Y 0.001470 0.009830 0.038975 -0.019806 -0.013297 146 C 8 Z 0.000008 -0.000068 0.000291 -0.000280 0.000026 147 C 8 XX 0.003376 -0.000741 0.011751 -0.012843 0.000178 148 C 8 YY 0.001751 -0.001799 -0.001364 0.000724 0.004042 149 C 8 ZZ -0.002554 0.001447 -0.007756 0.008698 -0.002400 150 C 8 XY 0.001690 -0.001169 0.003107 -0.003445 -0.001035 151 C 8 XZ 0.000004 -0.000001 -0.000001 0.000000 0.000018 152 C 8 YZ 0.000007 -0.000004 0.000005 -0.000014 0.000015 153 C 9 S -0.011199 -0.006157 -0.033123 -0.038957 -0.015973 154 C 9 S -0.016902 -0.009296 -0.050601 -0.059490 -0.024404 155 C 9 X 0.008329 0.003491 0.026191 0.029105 -0.019358 156 C 9 Y 0.004098 0.003148 0.006577 0.007795 0.004593 157 C 9 Z -0.000036 -0.000020 -0.000094 -0.000114 -0.000119 158 C 9 S 0.043924 0.023490 0.132032 0.155213 0.064132 159 C 9 X 0.012860 0.004053 0.039172 0.044672 -0.028980 160 C 9 Y 0.007311 0.006362 0.008104 0.010466 0.007971 161 C 9 Z -0.000029 0.000001 -0.000146 -0.000149 -0.000191 162 C 9 S 0.029419 0.016628 0.006408 0.029343 0.051802 163 C 9 X -0.018002 -0.003014 -0.036159 -0.045585 -0.033075 164 C 9 Y -0.001795 0.009675 -0.038626 -0.020330 0.013556 165 C 9 Z -0.000095 -0.000132 -0.000020 -0.000199 -0.000210 166 C 9 XX 0.003360 0.000861 0.011547 0.012995 0.000141 167 C 9 YY 0.001716 0.001860 -0.001330 -0.000709 0.004166 168 C 9 ZZ -0.002511 -0.001535 -0.007619 -0.008800 -0.002432 169 C 9 XY 0.001664 0.001233 0.003052 0.003490 -0.001059 170 C 9 XZ -0.000010 -0.000015 0.000002 -0.000003 0.000065 171 C 9 YZ -0.000004 -0.000005 0.000001 -0.000002 -0.000012 172 C 10 S -0.047474 0.046821 0.005809 0.004822 -0.001998 173 C 10 S -0.073236 0.072353 0.009608 0.007043 -0.003076 174 C 10 X -0.007727 0.006189 -0.001387 -0.002028 0.011785 175 C 10 Y -0.048962 0.055477 0.043742 -0.027871 0.004132 176 C 10 Z -0.000196 0.000236 0.000218 -0.000101 -0.000005 177 C 10 S 0.188314 -0.186125 -0.021693 -0.019165 0.007574 178 C 10 X -0.010892 0.007601 -0.004359 -0.001023 0.018229 179 C 10 Y -0.060990 0.069818 0.059581 -0.038192 0.005263 180 C 10 Z -0.000220 0.000295 0.000295 -0.000145 -0.000012 181 C 10 S 0.081375 -0.091701 -0.076651 -0.008080 0.013512 182 C 10 X 0.011423 -0.010193 0.013073 -0.001877 -0.016300 183 C 10 Y 0.056527 -0.056764 -0.030332 -0.009068 0.008711 184 C 10 Z 0.000042 -0.000191 -0.000200 -0.000032 0.000225 185 C 10 XX -0.011511 0.013043 0.007857 -0.002531 0.000931 186 C 10 YY 0.016637 -0.017125 -0.002242 -0.002097 -0.001022 187 C 10 ZZ -0.014238 0.014323 0.004016 0.000061 -0.000317 188 C 10 XY 0.003081 -0.003888 -0.003653 0.001550 0.002238 189 C 10 XZ 0.000006 -0.000012 -0.000025 -0.000005 0.000030 190 C 10 YZ 0.000147 -0.000150 -0.000021 -0.000015 0.000001 191 C 11 S -0.046101 -0.048176 0.005956 -0.004742 -0.002027 192 C 11 S -0.071113 -0.074442 0.009829 -0.006909 -0.003117 193 C 11 X 0.007530 0.006407 0.001368 -0.002046 -0.012026 194 C 11 Y 0.047227 0.056707 -0.043476 -0.028597 -0.004324 195 C 11 Z -0.000299 -0.000298 -0.000018 -0.000046 -0.000009 196 C 11 S 0.182866 0.191520 -0.022287 0.018862 0.007688 197 C 11 X 0.010658 0.007921 0.004315 -0.001007 -0.018590 198 C 11 Y 0.058850 0.071389 -0.059225 -0.039183 -0.005507 199 C 11 Z -0.000402 -0.000378 -0.000046 -0.000088 -0.000001 200 C 11 S 0.078782 0.093857 -0.076922 0.006949 0.013240 201 C 11 X -0.011181 -0.010577 -0.012997 -0.002067 0.016567 202 C 11 Y -0.054851 -0.058268 0.030539 -0.008611 -0.008673 203 C 11 Z 0.000088 -0.000017 0.000387 -0.000017 -0.000179 204 C 11 XX -0.011110 -0.013341 0.007844 0.002657 0.001006 205 C 11 YY 0.016149 0.017613 -0.002312 0.002055 -0.001087 206 C 11 ZZ -0.013807 -0.014713 0.004039 0.000000 -0.000308 207 C 11 XY 0.002986 0.003990 -0.003637 -0.001597 0.002281 208 C 11 XZ -0.000019 -0.000009 -0.000005 0.000018 0.000035 209 C 11 YZ -0.000067 -0.000089 0.000091 0.000071 0.000008 210 C 12 S -0.003087 0.002783 -0.003949 0.005908 -0.048586 211 C 12 S -0.004615 0.004156 -0.005959 0.008932 -0.074375 212 C 12 X -0.002397 0.002118 -0.002329 0.003442 0.000329 213 C 12 Y -0.000076 0.000311 0.002211 -0.002364 0.000115 214 C 12 Z -0.000019 0.000018 -0.000020 0.000031 -0.000062 215 C 12 S 0.013025 -0.011975 0.014859 -0.023191 0.199465 216 C 12 X -0.004602 0.004468 -0.002467 0.004025 0.004424 217 C 12 Y 0.000152 0.000279 0.002981 -0.003377 -0.011504 218 C 12 Z -0.000039 0.000041 0.000023 -0.000010 -0.000070 219 C 12 S -0.008758 0.016866 0.057473 -0.042918 0.114985 220 C 12 X 0.001220 -0.004564 -0.026255 0.022264 -0.003277 221 C 12 Y -0.003068 0.004691 0.004150 -0.000502 0.021753 222 C 12 Z 0.000039 -0.000118 -0.000571 0.000445 -0.000051 223 C 12 XX 0.001702 -0.001857 -0.000305 -0.000326 0.003513 224 C 12 YY 0.000077 -0.000035 0.000811 -0.000933 0.011820 225 C 12 ZZ -0.000274 0.000236 -0.000653 0.000840 -0.007771 226 C 12 XY -0.000302 0.000254 -0.000485 0.000763 -0.003933 227 C 12 XZ 0.000019 -0.000021 0.000001 -0.000002 0.000115 228 C 12 YZ 0.000000 -0.000001 -0.000006 0.000006 0.000015 229 C 13 S -0.003019 -0.002890 -0.003870 -0.005985 -0.049751 230 C 13 S -0.004513 -0.004316 -0.005840 -0.009047 -0.076157 231 C 13 X 0.002346 0.002201 0.002283 0.003489 -0.000356 232 C 13 Y 0.000067 0.000311 -0.002182 -0.002401 -0.000048 233 C 13 Z 0.000031 0.000030 0.000028 0.000049 0.000208 234 C 13 S 0.012735 0.012421 0.014559 0.023495 0.204294 235 C 13 X 0.004491 0.004625 0.002410 0.004078 -0.004563 236 C 13 Y -0.000162 0.000269 -0.002941 -0.003429 0.011856 237 C 13 Z 0.000030 0.000034 0.000027 0.000035 0.000255 238 C 13 S -0.008273 -0.016846 0.056765 0.043657 0.117782 239 C 13 X -0.001085 -0.004501 0.025898 0.022605 0.003344 240 C 13 Y 0.002993 0.004744 -0.004097 -0.000488 -0.022243 241 C 13 Z 0.000095 0.000026 0.000450 0.000419 0.000236 242 C 13 XX 0.001655 0.001912 -0.000308 0.000330 0.003609 243 C 13 YY 0.000079 0.000041 0.000800 0.000949 0.012126 244 C 13 ZZ -0.000268 -0.000248 -0.000641 -0.000851 -0.007954 245 C 13 XY -0.000294 -0.000264 -0.000474 -0.000770 -0.004036 246 C 13 XZ 0.000024 0.000026 0.000006 0.000011 0.000099 247 C 13 YZ -0.000003 -0.000001 -0.000009 -0.000009 0.000010 248 C 14 S -0.002207 0.001162 -0.008401 0.010030 -0.017941 249 C 14 S -0.003315 0.001746 -0.012741 0.015192 -0.027368 250 C 14 X -0.001419 0.000609 -0.004967 0.005603 0.005407 251 C 14 Y -0.001806 0.001022 -0.006011 0.007172 -0.011267 252 C 14 Z -0.000007 0.000003 -0.000021 0.000024 0.000028 253 C 14 S 0.008906 -0.004462 0.032942 -0.039670 0.072198 254 C 14 X -0.001101 0.000179 -0.006246 0.007104 0.007883 255 C 14 Y -0.001469 0.000815 -0.007010 0.008463 -0.015675 256 C 14 Z 0.000004 -0.000004 -0.000002 0.000006 0.000044 257 C 14 S -0.014362 -0.003022 -0.027091 0.024185 0.007227 258 C 14 X -0.002624 0.003827 0.000414 0.008167 -0.007146 259 C 14 Y 0.009522 0.000551 0.011825 -0.014998 0.011167 260 C 14 Z -0.000001 0.000055 -0.000030 0.000068 -0.000028 261 C 14 XX 0.000277 -0.000001 0.001581 -0.001908 0.002179 262 C 14 YY -0.000103 -0.000034 -0.000553 0.000282 0.002855 263 C 14 ZZ -0.000129 0.000126 -0.001096 0.001224 -0.002630 264 C 14 XY 0.000043 0.000104 0.001477 -0.001671 -0.000556 265 C 14 XZ -0.000002 -0.000001 0.000011 -0.000013 0.000033 266 C 14 YZ -0.000007 0.000001 -0.000003 0.000005 -0.000003 267 C 15 S -0.002184 -0.001245 -0.008281 -0.010185 -0.018395 268 C 15 S -0.003281 -0.001871 -0.012560 -0.015429 -0.028062 269 C 15 X 0.001403 0.000660 0.004883 0.005672 -0.005594 270 C 15 Y 0.001786 0.001090 0.005928 0.007287 0.011555 271 C 15 Z 0.000005 0.000003 0.000005 0.000005 -0.000129 272 C 15 S 0.008810 0.004793 0.032455 0.040266 0.074017 273 C 15 X 0.001095 0.000218 0.006145 0.007196 -0.008145 274 C 15 Y 0.001453 0.000868 0.006916 0.008600 0.016065 275 C 15 Z -0.000021 -0.000018 -0.000009 -0.000020 -0.000174 276 C 15 S -0.014382 0.002477 -0.026596 -0.024377 0.007537 277 C 15 X 0.002498 0.003906 -0.000490 0.008170 0.007206 278 C 15 Y -0.009491 0.000225 -0.011548 -0.015074 -0.011390 279 C 15 Z 0.000037 0.000090 -0.000130 0.000009 0.000046 280 C 15 XX 0.000274 0.000009 0.001548 0.001922 0.002216 281 C 15 YY -0.000105 0.000030 -0.000547 -0.000288 0.002930 282 C 15 ZZ -0.000128 -0.000132 -0.001084 -0.001247 -0.002695 283 C 15 XY 0.000045 -0.000103 0.001458 0.001696 -0.000585 284 C 15 XZ -0.000004 0.000000 0.000012 0.000017 0.000085 285 C 15 YZ -0.000010 -0.000005 -0.000019 -0.000020 -0.000017 286 C 16 S -0.000914 0.000738 -0.002440 0.003318 -0.030526 287 C 16 S -0.001357 0.001109 -0.003644 0.004968 -0.046580 288 C 16 X -0.000789 0.000613 -0.002055 0.002707 -0.016695 289 C 16 Y -0.000209 0.000224 0.000020 0.000104 -0.007059 290 C 16 Z -0.000008 0.000007 -0.000021 0.000027 -0.000189 291 C 16 S 0.003777 -0.002791 0.010132 -0.013634 0.122289 292 C 16 X -0.001360 0.001129 -0.002917 0.004081 -0.025586 293 C 16 Y -0.000518 0.000597 0.000537 -0.000227 -0.010880 294 C 16 Z -0.000014 0.000010 -0.000032 0.000044 -0.000291 295 C 16 S 0.002162 -0.007307 -0.003959 -0.001513 0.020045 296 C 16 X 0.000082 0.003174 0.008340 -0.006837 0.009635 297 C 16 Y -0.002753 0.000496 -0.007400 0.008154 -0.002638 298 C 16 Z -0.000003 0.000065 0.000193 -0.000150 0.000104 299 C 16 XX 0.000364 -0.000231 0.000674 -0.000887 0.002649 300 C 16 YY 0.000131 -0.000035 0.000625 -0.000769 0.005188 301 C 16 ZZ -0.000051 0.000139 -0.000222 0.000337 -0.004411 302 C 16 XY 0.000206 -0.000241 -0.000105 -0.000012 0.002690 303 C 16 XZ 0.000006 -0.000005 0.000012 -0.000017 0.000100 304 C 16 YZ 0.000002 -0.000004 -0.000010 0.000008 0.000028 305 C 17 S -0.000897 -0.000771 -0.002399 -0.003364 -0.031260 306 C 17 S -0.001331 -0.001158 -0.003582 -0.005037 -0.047701 307 C 17 X 0.000774 0.000641 0.002020 0.002744 0.017086 308 C 17 Y 0.000202 0.000230 -0.000026 0.000098 0.007166 309 C 17 Z 0.000002 0.000002 0.000001 0.000001 -0.000062 310 C 17 S 0.003706 0.002924 0.009958 0.013819 0.125240 311 C 17 X 0.001333 0.001175 0.002866 0.004137 0.026191 312 C 17 Y 0.000498 0.000609 -0.000542 -0.000245 0.011079 313 C 17 Z 0.000005 0.000002 0.000015 0.000021 -0.000002 314 C 17 S 0.002066 0.007347 -0.003853 0.001644 0.020597 315 C 17 X -0.000113 0.003147 -0.008186 -0.006869 -0.009867 316 C 17 Y 0.002712 0.000583 0.007243 0.008208 0.002692 317 C 17 Z -0.000052 -0.000019 -0.000187 -0.000215 -0.000184 318 C 17 XX 0.000357 0.000244 0.000661 0.000898 0.002720 319 C 17 YY 0.000130 0.000040 0.000614 0.000779 0.005301 320 C 17 ZZ -0.000049 -0.000142 -0.000219 -0.000344 -0.004515 321 C 17 XY 0.000198 0.000246 -0.000109 0.000006 0.002735 322 C 17 XZ 0.000004 0.000000 0.000015 0.000017 0.000059 323 C 17 YZ -0.000001 0.000001 -0.000005 -0.000003 0.000030 324 C 18 S -0.000808 0.000538 -0.003090 0.003921 -0.021526 325 C 18 S -0.001191 0.000792 -0.004631 0.005871 -0.032861 326 C 18 X -0.000582 0.000370 -0.002325 0.002824 -0.006291 327 C 18 Y -0.000412 0.000318 -0.001103 0.001476 -0.011447 328 C 18 Z -0.000002 0.000001 -0.000010 0.000011 0.000008 329 C 18 S 0.003357 -0.002382 0.011842 -0.015380 0.085763 330 C 18 X -0.001156 0.000525 -0.003833 0.004889 -0.009720 331 C 18 Y -0.000555 0.000454 -0.001727 0.002247 -0.017922 332 C 18 Z -0.000007 0.000005 -0.000011 0.000018 0.000004 333 C 18 S 0.008197 -0.000170 0.020900 -0.026892 0.056788 334 C 18 X -0.000887 -0.000711 -0.003033 0.004376 -0.009352 335 C 18 Y -0.000547 -0.003138 -0.004689 0.002419 -0.010640 336 C 18 Z 0.000009 -0.000033 -0.000030 0.000026 -0.000037 337 C 18 XX 0.000276 -0.000149 0.001007 -0.001288 0.001866 338 C 18 YY 0.000187 -0.000222 0.000194 -0.000345 0.003786 339 C 18 ZZ -0.000005 -0.000011 -0.000527 0.000534 -0.003404 340 C 18 XY 0.000139 -0.000040 0.000686 -0.000758 -0.000239 341 C 18 XZ 0.000003 -0.000001 0.000011 -0.000014 0.000041 342 C 18 YZ 0.000000 0.000000 0.000008 -0.000008 -0.000016 343 C 19 S -0.000798 -0.000570 -0.003052 -0.003991 -0.022106 344 C 19 S -0.001178 -0.000840 -0.004574 -0.005976 -0.033747 345 C 19 X 0.000576 0.000393 0.002297 0.002875 0.006455 346 C 19 Y 0.000406 0.000334 0.001086 0.001499 0.011737 347 C 19 Z 0.000011 0.000008 0.000044 0.000056 0.000240 348 C 19 S 0.003318 0.002512 0.011698 0.015659 0.088076 349 C 19 X 0.001147 0.000568 0.003788 0.004976 0.009967 350 C 19 Y 0.000543 0.000475 0.001698 0.002278 0.018380 351 C 19 Z 0.000020 0.000009 0.000060 0.000084 0.000324 352 C 19 S 0.008092 0.000462 0.020450 0.027063 0.058179 353 C 19 X 0.000870 -0.000666 0.002928 0.004355 0.009526 354 C 19 Y 0.000571 -0.003119 0.004566 0.002365 0.010908 355 C 19 Z 0.000071 -0.000002 0.000228 0.000271 0.000348 356 C 19 XX 0.000275 0.000160 0.000999 0.001316 0.001924 357 C 19 YY 0.000181 0.000228 0.000189 0.000349 0.003882 358 C 19 ZZ -0.000004 0.000009 -0.000519 -0.000542 -0.003494 359 C 19 XY 0.000138 0.000045 0.000675 0.000768 -0.000266 360 C 19 XZ 0.000003 -0.000001 0.000030 0.000035 0.000103 361 C 19 YZ 0.000007 0.000002 0.000020 0.000023 0.000051 362 H 20 S 0.012490 -0.000534 0.033495 -0.037444 -0.011721 363 H 20 S 0.010239 -0.001941 0.034743 -0.040767 -0.009681 364 H 20 S 0.004915 0.001993 0.000766 -0.000898 0.001065 365 H 20 X 0.001016 -0.000976 0.005629 -0.005798 -0.001509 366 H 20 Y -0.002043 0.000377 -0.006866 0.007920 0.002010 367 H 20 Z -0.000024 0.000021 -0.000112 0.000120 0.000025 368 H 21 S 0.012459 0.000948 0.032851 0.037806 -0.012116 369 H 21 S 0.010182 0.002284 0.034091 0.041194 -0.010078 370 H 21 S 0.004964 -0.001847 0.000764 0.000908 0.001090 371 H 21 X -0.000987 -0.001013 -0.005531 -0.005868 0.001571 372 H 21 Y 0.002034 0.000447 0.006741 0.008006 -0.002089 373 H 21 Z 0.000022 0.000018 0.000099 0.000107 -0.000031 374 CL22 S 0.000419 -0.000424 0.000248 -0.000550 0.013789 375 CL22 S 0.001206 -0.001219 0.000716 -0.001587 0.039794 376 CL22 S -0.002529 0.002553 -0.001523 0.003355 -0.084586 377 CL22 S -0.004360 0.004431 -0.002472 0.005626 -0.141509 378 CL22 S 0.006414 -0.006461 0.004290 -0.009203 0.229798 379 CL22 S 0.005670 -0.005774 0.001927 -0.005273 0.171908 380 CL22 X 0.001017 -0.001023 0.000233 -0.000776 0.009910 381 CL22 Y -0.000991 0.000958 -0.000986 0.001717 -0.027799 382 CL22 Z 0.000004 -0.000004 0.000000 -0.000002 -0.000004 383 CL22 X 0.000165 -0.000160 0.000064 -0.000173 0.001823 384 CL22 Y -0.000162 0.000156 -0.000186 0.000316 -0.005086 385 CL22 Z 0.000000 0.000000 0.000001 -0.000001 -0.000001 386 CL22 X -0.000775 0.000744 -0.000355 0.000915 -0.008989 387 CL22 Y 0.000701 -0.000669 0.000951 -0.001553 0.025027 388 CL22 Z -0.000002 0.000002 -0.000003 0.000005 0.000005 389 CL22 X -0.001450 0.001590 0.000190 0.000107 -0.015484 390 CL22 Y 0.002047 -0.001999 0.001042 -0.002293 0.043589 391 CL22 Z -0.000007 0.000008 0.000012 -0.000012 -0.000003 392 CL22 X -0.001584 0.001737 0.001834 -0.000663 0.000147 393 CL22 Y -0.000750 0.000740 0.000651 -0.000093 0.001806 394 CL22 Z -0.000008 0.000019 0.000061 -0.000042 0.000047 395 CL22 XX 0.000122 -0.000120 -0.000148 0.000191 -0.002684 396 CL22 YY 0.000200 -0.000152 0.000598 -0.000839 0.014750 397 CL22 ZZ -0.000661 0.000706 -0.000015 0.000356 -0.005691 398 CL22 XY -0.000530 0.000553 -0.000095 0.000394 -0.008675 399 CL22 XZ 0.000004 -0.000004 -0.000001 0.000000 0.000002 400 CL22 YZ -0.000001 0.000003 0.000009 -0.000007 0.000004 401 CL23 S 0.000408 0.000438 0.000240 0.000556 0.014145 402 CL23 S 0.001175 0.001259 0.000694 0.001603 0.040819 403 CL23 S -0.002464 -0.002638 -0.001477 -0.003391 -0.086765 404 CL23 S -0.004247 -0.004576 -0.002393 -0.005683 -0.145154 405 CL23 S 0.006254 0.006677 0.004167 0.009305 0.235727 406 CL23 S 0.005495 0.005959 0.001834 0.005297 0.176327 407 CL23 X -0.000990 -0.001055 -0.000222 -0.000782 -0.010161 408 CL23 Y 0.000968 0.000993 0.000963 0.001738 0.028495 409 CL23 Z -0.000003 -0.000004 0.000002 -0.000001 0.000034 410 CL23 X -0.000161 -0.000166 -0.000062 -0.000175 -0.001869 411 CL23 Y 0.000159 0.000161 0.000182 0.000320 0.005213 412 CL23 Z -0.000001 -0.000001 0.000001 0.000000 0.000007 413 CL23 X 0.000756 0.000770 0.000343 0.000923 0.009216 414 CL23 Y -0.000687 -0.000694 -0.000932 -0.001575 -0.025656 415 CL23 Z 0.000004 0.000004 -0.000004 0.000003 -0.000033 416 CL23 X 0.001406 0.001636 -0.000197 0.000106 0.015880 417 CL23 Y -0.001989 -0.002065 -0.001007 -0.002311 -0.044675 418 CL23 Z 0.000001 0.000000 0.000007 -0.000009 -0.000045 419 CL23 X 0.001529 0.001775 -0.001828 -0.000694 -0.000164 420 CL23 Y 0.000731 0.000758 -0.000647 -0.000098 -0.001852 421 CL23 Z -0.000010 0.000003 -0.000067 -0.000040 -0.000076 422 CL23 XX 0.000119 0.000123 -0.000145 -0.000192 -0.002748 423 CL23 YY 0.000199 0.000160 0.000589 0.000853 0.015119 424 CL23 ZZ -0.000639 -0.000725 -0.000008 -0.000355 -0.005829 425 CL23 XY -0.000516 -0.000571 -0.000089 -0.000397 -0.008898 426 CL23 XZ 0.000003 0.000003 0.000000 0.000000 -0.000011 427 CL23 YZ 0.000003 0.000001 0.000006 0.000007 0.000037 428 H 24 S 0.000866 -0.000380 0.003548 -0.004293 0.006294 429 H 24 S -0.000540 0.000209 0.003311 -0.002201 0.004171 430 H 24 S -0.002526 -0.000344 -0.001519 0.003004 -0.004174 431 H 24 X -0.000050 -0.000013 0.000233 -0.000248 0.000398 432 H 24 Y -0.000109 0.000033 -0.001064 0.001083 -0.000923 433 H 24 Z -0.000001 -0.000002 0.000008 -0.000007 0.000000 434 H 25 S 0.000857 0.000412 0.003493 0.004352 0.006447 435 H 25 S -0.000523 -0.000222 0.003291 0.002272 0.004286 436 H 25 S -0.002527 0.000264 -0.001472 -0.003013 -0.004268 437 H 25 X 0.000050 -0.000012 -0.000230 -0.000252 -0.000409 438 H 25 Y 0.000109 0.000037 0.001052 0.001102 0.000943 439 H 25 Z -0.000002 -0.000004 -0.000002 -0.000007 -0.000008 440 H 26 S 0.000270 -0.000190 0.000732 -0.001026 0.013151 441 H 26 S -0.000374 -0.000200 -0.001346 0.001355 0.014511 442 H 26 S -0.000025 -0.000727 -0.002441 0.002173 -0.004242 443 H 26 X 0.000019 0.000029 0.000008 0.000013 -0.003373 444 H 26 Y 0.000057 -0.000025 0.000043 -0.000094 -0.000091 445 H 26 Z 0.000001 -0.000001 -0.000002 0.000001 -0.000046 446 H 27 S 0.000265 0.000200 0.000719 0.001040 0.013490 447 H 27 S -0.000370 0.000186 -0.001319 -0.001362 0.014873 448 H 27 S -0.000036 0.000721 -0.002404 -0.002197 -0.004353 449 H 27 X -0.000019 0.000028 -0.000008 0.000014 0.003452 450 H 27 Y -0.000056 -0.000026 -0.000042 -0.000095 0.000090 451 H 27 Z 0.000001 0.000005 -0.000006 -0.000004 0.000048 452 H 28 S 0.000220 -0.000172 0.000750 -0.001045 0.007963 453 H 28 S -0.000550 0.000772 0.000216 0.000360 0.010210 454 H 28 S -0.000233 0.000844 0.000191 0.000274 0.000905 455 H 28 X 0.000080 -0.000077 0.000012 -0.000060 -0.001034 456 H 28 Y 0.000057 -0.000021 0.000144 -0.000139 -0.001507 457 H 28 Z 0.000001 0.000000 0.000002 -0.000003 -0.000010 458 H 29 S 0.000218 0.000180 0.000741 0.001064 0.008173 459 H 29 S -0.000539 -0.000786 0.000207 -0.000373 0.010481 460 H 29 S -0.000223 -0.000850 0.000174 -0.000300 0.000916 461 H 29 X -0.000078 -0.000079 -0.000010 -0.000059 0.001065 462 H 29 Y -0.000056 -0.000023 -0.000142 -0.000141 0.001549 463 H 29 Z -0.000003 0.000001 -0.000007 -0.000007 0.000008 464 O 30 S -0.068675 0.072563 0.033570 -0.014537 0.002393 465 O 30 S -0.110508 0.116785 0.054082 -0.023354 0.003845 466 O 30 X 0.002451 -0.003192 -0.002889 -0.000529 0.002851 467 O 30 Y 0.048695 -0.051017 -0.021450 0.008238 -0.001098 468 O 30 Z 0.000246 -0.000250 -0.000092 0.000057 -0.000014 469 O 30 S 0.314495 -0.332789 -0.155579 0.067771 -0.011543 470 O 30 X 0.003322 -0.004656 -0.004421 -0.000552 0.004153 471 O 30 Y 0.070988 -0.074404 -0.032166 0.012821 -0.001550 472 O 30 Z 0.000350 -0.000366 -0.000137 0.000080 -0.000015 473 O 30 S 0.245130 -0.257201 -0.117815 0.046755 -0.006230 474 O 30 X -0.000923 0.001010 -0.002243 -0.002013 0.004681 475 O 30 Y 0.033995 -0.034949 -0.013297 0.005187 -0.000436 476 O 30 Z 0.000248 -0.000211 -0.000064 0.000070 -0.000040 477 O 30 XX -0.008147 0.008587 0.003775 -0.001106 0.000191 478 O 30 YY 0.008134 -0.008572 -0.004187 0.002108 -0.000348 479 O 30 ZZ -0.006852 0.007153 0.003033 -0.001196 0.000034 480 O 30 XY 0.001438 -0.001651 -0.001249 0.000315 0.000712 481 O 30 XZ 0.000012 -0.000014 -0.000012 -0.000002 0.000006 482 O 30 YZ 0.000083 -0.000085 -0.000036 0.000020 -0.000003 36 37 38 39 40 -0.8990 -0.8495 -0.8447 -0.7944 -0.7895 A A A A A 1 O 1 S -0.005499 0.004945 0.000396 0.014294 0.020491 2 O 1 S -0.008898 0.008049 0.000633 0.023238 0.033256 3 O 1 X 0.001091 0.001970 0.001041 0.005286 -0.001125 4 O 1 Y -0.002987 0.001955 0.000195 -0.000120 0.001718 5 O 1 Z 0.000028 -0.000038 -0.000007 -0.000089 -0.000108 6 O 1 S 0.026084 -0.023489 -0.001943 -0.068699 -0.098786 7 O 1 X 0.001560 0.003027 0.001394 0.007483 -0.001532 8 O 1 Y -0.004099 0.002324 0.000534 -0.000293 0.004314 9 O 1 Z 0.000043 -0.000048 -0.000015 -0.000133 -0.000195 10 O 1 S 0.018872 -0.018385 -0.000625 -0.051933 -0.080039 11 O 1 X 0.002277 0.001678 0.002436 0.005874 -0.002463 12 O 1 Y -0.001963 0.000834 0.000188 -0.002563 -0.000521 13 O 1 Z 0.000014 -0.000064 0.000004 -0.000070 -0.000019 14 O 1 XX -0.000756 0.000602 0.000085 0.000681 0.001661 15 O 1 YY 0.000554 -0.000041 -0.000182 0.000286 -0.001404 16 O 1 ZZ -0.000312 0.000312 0.000020 0.000577 0.000892 17 O 1 XY -0.000347 -0.000660 -0.000003 -0.001572 0.000386 18 O 1 XZ 0.000002 0.000002 -0.000003 0.000005 -0.000004 19 O 1 YZ -0.000007 0.000008 0.000001 0.000026 0.000043 20 N 2 S 0.018939 -0.007120 -0.017440 0.025732 -0.024644 21 N 2 S 0.029778 -0.011181 -0.027468 0.040732 -0.039011 22 N 2 X 0.004777 -0.021820 -0.014319 -0.037863 -0.016134 23 N 2 Y 0.003385 -0.011630 -0.006565 -0.036250 0.021915 24 N 2 Z -0.000170 0.000156 0.000200 -0.000050 0.000353 25 N 2 S -0.083545 0.031927 0.078037 -0.116335 0.112210 26 N 2 X 0.005977 -0.031233 -0.019787 -0.056418 -0.023391 27 N 2 Y 0.005229 -0.017381 -0.010377 -0.053064 0.030853 28 N 2 Z -0.000264 0.000216 0.000287 -0.000093 0.000523 29 N 2 S -0.053078 0.023353 0.049976 -0.072878 0.069905 30 N 2 X 0.006692 -0.031019 -0.016630 -0.050773 -0.013263 31 N 2 Y 0.006347 -0.013272 -0.004997 -0.043200 0.021472 32 N 2 Z -0.000078 0.000248 0.000183 0.000172 0.000248 33 N 2 XX -0.000595 -0.001698 -0.000484 -0.005992 0.001003 34 N 2 YY -0.002121 0.003045 0.003130 0.003850 0.000706 35 N 2 ZZ 0.001619 -0.000399 -0.001228 0.001476 -0.000907 36 N 2 XY -0.000287 0.001235 -0.000176 0.004582 0.001817 37 N 2 XZ 0.000030 -0.000063 -0.000052 -0.000057 -0.000057 38 N 2 YZ 0.000002 -0.000034 -0.000008 -0.000133 0.000063 39 N 3 S -0.018645 -0.007911 0.017127 0.025438 0.030430 40 N 3 S -0.029315 -0.012427 0.026977 0.040266 0.048172 41 N 3 X 0.004579 0.022419 -0.013290 0.038053 -0.021470 42 N 3 Y 0.003327 0.011915 -0.006060 0.035844 0.026573 43 N 3 Z -0.000143 -0.000168 0.000170 -0.000056 0.000375 44 N 3 S 0.082242 0.035463 -0.076632 -0.114996 -0.138659 45 N 3 X 0.005716 0.032064 -0.018318 0.056695 -0.031180 46 N 3 Y 0.005144 0.017831 -0.009616 0.052494 0.037621 47 N 3 Z -0.000201 -0.000213 0.000238 -0.000044 0.000544 48 N 3 S 0.052281 0.025585 -0.048970 -0.072161 -0.084746 49 N 3 X 0.006242 0.031736 -0.015188 0.051008 -0.019494 50 N 3 Y 0.006170 0.013458 -0.004423 0.042740 0.026554 51 N 3 Z -0.000123 -0.000319 0.000134 -0.000415 0.000303 52 N 3 XX 0.000591 -0.001718 0.000407 -0.005973 -0.001086 53 N 3 YY 0.002080 0.003181 -0.002990 0.003849 -0.000936 54 N 3 ZZ -0.001596 -0.000457 0.001212 0.001465 0.001083 55 N 3 XY 0.000268 0.001229 0.000233 0.004608 -0.002377 56 N 3 XZ -0.000038 -0.000067 0.000057 -0.000034 0.000074 57 N 3 YZ -0.000006 -0.000033 0.000010 -0.000117 -0.000060 58 C 4 S 0.007450 -0.025380 -0.009350 -0.058962 0.008894 59 C 4 S 0.011594 -0.039264 -0.014553 -0.091374 0.013374 60 C 4 X -0.004631 -0.013679 0.004964 -0.038181 -0.019016 61 C 4 Y -0.011863 0.002293 0.015197 -0.022129 0.024280 62 C 4 Z 0.000095 0.000103 -0.000110 0.000369 0.000112 63 C 4 S -0.030291 0.105241 0.039352 0.246007 -0.039473 64 C 4 X -0.008369 -0.019078 0.009525 -0.050661 -0.022079 65 C 4 Y -0.018402 0.005218 0.023206 -0.029810 0.038970 66 C 4 Z 0.000158 0.000140 -0.000196 0.000469 0.000086 67 C 4 S -0.021243 0.057351 0.013372 0.117665 0.024243 68 C 4 X 0.004071 0.012469 0.004814 0.003606 -0.032017 69 C 4 Y 0.006058 -0.036589 0.000856 -0.072795 0.002250 70 C 4 Z -0.000062 -0.000048 -0.000050 0.000271 0.000224 71 C 4 XX 0.002463 0.002440 -0.002404 0.012851 -0.012078 72 C 4 YY -0.003345 0.001754 0.003563 -0.004404 0.003837 73 C 4 ZZ 0.001784 -0.003800 -0.001758 -0.007447 0.000632 74 C 4 XY -0.000668 0.002054 0.000347 -0.002311 -0.000992 75 C 4 XZ 0.000001 -0.000100 -0.000001 -0.000256 0.000126 76 C 4 YZ 0.000010 -0.000041 -0.000020 0.000000 0.000011 77 C 5 S -0.007160 -0.025772 0.008190 -0.058789 -0.008360 78 C 5 S -0.011144 -0.039874 0.012758 -0.091111 -0.012449 79 C 5 X -0.004764 0.013446 0.005617 0.038513 -0.024549 80 C 5 Y -0.011757 -0.002986 0.015104 0.021861 0.027749 81 C 5 Z 0.000110 -0.000067 -0.000132 -0.000317 0.000179 82 C 5 S 0.029108 0.106898 -0.034536 0.245272 0.036927 83 C 5 X -0.008563 0.018644 0.010435 0.051084 -0.030694 84 C 5 Y -0.018219 -0.006267 0.022980 0.029377 0.044502 85 C 5 Z 0.000182 -0.000086 -0.000229 -0.000412 0.000152 86 C 5 S 0.020525 0.057648 -0.010717 0.117447 -0.028965 87 C 5 X 0.004314 -0.012802 0.004244 -0.003568 -0.031736 88 C 5 Y 0.005383 0.036448 0.002480 0.072623 0.003895 89 C 5 Z -0.000016 0.000111 -0.000035 -0.000111 0.000340 90 C 5 XX -0.002455 0.002334 0.002513 0.012702 0.013972 91 C 5 YY 0.003288 0.001912 -0.003482 -0.004365 -0.005323 92 C 5 ZZ -0.001728 -0.003873 0.001587 -0.007424 -0.000428 93 C 5 XY 0.000614 0.002072 -0.000259 -0.002318 -0.000193 94 C 5 XZ -0.000005 -0.000110 0.000005 -0.000273 -0.000156 95 C 5 YZ -0.000017 -0.000046 0.000030 0.000020 0.000030 96 C 6 S -0.027390 0.012913 0.013431 -0.006274 0.044893 97 C 6 S -0.041715 0.019771 0.020530 -0.009513 0.069096 98 C 6 X 0.020335 0.001813 -0.001403 0.003919 0.014412 99 C 6 Y 0.001893 -0.018322 -0.017881 -0.008398 -0.001592 100 C 6 Z 0.000285 -0.000066 -0.000097 0.000119 -0.000239 101 C 6 S 0.110963 -0.052297 -0.054154 0.024524 -0.185434 102 C 6 X 0.030678 0.004890 0.000647 0.005047 0.021161 103 C 6 Y 0.002308 -0.027881 -0.026455 -0.014780 -0.000292 104 C 6 Z 0.000408 -0.000072 -0.000110 0.000158 -0.000333 105 C 6 S 0.022162 -0.017608 -0.029942 0.035321 -0.079553 106 C 6 X -0.010065 -0.009012 -0.018022 0.020786 0.032176 107 C 6 Y -0.025173 -0.001178 -0.016216 0.026472 0.003097 108 C 6 Z -0.000031 -0.000045 -0.000220 0.000483 -0.000008 109 C 6 XX 0.007407 0.001640 0.000405 0.007365 -0.009949 110 C 6 YY 0.000902 -0.004813 -0.004032 -0.004167 -0.000712 111 C 6 ZZ -0.003401 0.001744 0.001815 -0.001161 0.005142 112 C 6 XY -0.000835 -0.002220 -0.003117 0.004962 -0.000877 113 C 6 XZ 0.000116 -0.000015 -0.000029 0.000043 -0.000041 114 C 6 YZ -0.000014 -0.000065 -0.000067 0.000003 0.000004 115 C 7 S 0.026655 0.013463 -0.012772 -0.005688 -0.057161 116 C 7 S 0.040596 0.020613 -0.019522 -0.008611 -0.087997 117 C 7 X 0.019832 -0.001780 -0.001467 -0.004105 0.018290 118 C 7 Y 0.001829 0.019103 -0.017036 0.008468 -0.002199 119 C 7 Z 0.000202 -0.000017 -0.000022 -0.000111 0.000053 120 C 7 S -0.107984 -0.054521 0.051494 0.022117 0.236040 121 C 7 X 0.029928 -0.004956 0.000457 -0.005301 0.026700 122 C 7 Y 0.002210 0.029030 -0.025163 0.014859 -0.000642 123 C 7 Z 0.000302 -0.000056 0.000012 -0.000145 0.000051 124 C 7 S -0.021775 -0.018609 0.028730 0.034113 0.098884 125 C 7 X -0.009849 0.009620 -0.017555 -0.021335 0.042253 126 C 7 Y -0.024519 0.001875 -0.016077 -0.026311 0.003465 127 C 7 Z -0.000071 0.000111 -0.000286 -0.000460 0.000447 128 C 7 XX -0.007208 0.001684 -0.000356 0.007253 0.012256 129 C 7 YY -0.000869 -0.004997 0.003816 -0.004192 0.001149 130 C 7 ZZ 0.003306 0.001816 -0.001723 -0.001088 -0.006593 131 C 7 XY 0.000801 -0.002366 0.003025 0.004953 0.001033 132 C 7 XZ -0.000124 -0.000027 0.000035 0.000055 0.000178 133 C 7 YZ 0.000018 -0.000036 0.000029 0.000013 -0.000015 134 C 8 S -0.010373 0.031140 0.025745 0.029583 0.007841 135 C 8 S -0.015757 0.047996 0.039582 0.046200 0.011866 136 C 8 X 0.022021 -0.018549 -0.028724 0.026468 -0.009083 137 C 8 Y -0.004312 -0.006832 -0.006762 -0.015078 0.039549 138 C 8 Z 0.000028 -0.000038 -0.000059 0.000048 0.000129 139 C 8 S 0.041577 -0.128836 -0.106950 -0.124688 -0.032954 140 C 8 X 0.032990 -0.025077 -0.040552 0.041736 -0.013863 141 C 8 Y -0.007635 -0.010508 -0.010119 -0.022676 0.059441 142 C 8 Z 0.000062 -0.000042 -0.000075 0.000101 0.000189 143 C 8 S 0.043092 -0.050304 -0.035005 -0.060418 -0.016827 144 C 8 X 0.025215 -0.025027 -0.013796 -0.024158 -0.028185 145 C 8 Y -0.008364 0.006862 -0.003248 0.021236 0.000958 146 C 8 Z -0.000052 -0.000118 -0.000065 -0.000190 -0.000034 147 C 8 XX -0.000877 -0.002391 -0.000692 -0.005943 0.005557 148 C 8 YY 0.004154 -0.004051 -0.005186 0.003881 -0.009722 149 C 8 ZZ -0.001238 0.004584 0.003191 0.005128 0.000687 150 C 8 XY -0.001290 -0.002385 -0.002768 0.001852 0.000662 151 C 8 XZ 0.000020 -0.000038 -0.000042 -0.000007 0.000000 152 C 8 YZ 0.000010 -0.000048 -0.000046 -0.000018 -0.000014 153 C 9 S 0.010036 0.032272 -0.024321 0.029717 -0.011043 154 C 9 S 0.015243 0.049736 -0.037388 0.046405 -0.016790 155 C 9 X 0.021586 0.019836 -0.027891 -0.026300 -0.010774 156 C 9 Y -0.004193 0.007157 -0.006498 0.014590 0.049813 157 C 9 Z 0.000100 0.000189 -0.000185 0.000003 0.000037 158 C 9 S -0.040234 -0.133522 0.101042 -0.125249 0.046257 159 C 9 X 0.032348 0.026892 -0.039429 -0.041515 -0.016790 160 C 9 Y -0.007430 0.011001 -0.009716 0.021938 0.074756 161 C 9 Z 0.000177 0.000239 -0.000253 -0.000062 0.000076 162 C 9 S -0.041994 -0.052005 0.032923 -0.060468 0.021545 163 C 9 X 0.024378 0.025715 -0.012781 0.024403 -0.034459 164 C 9 Y -0.008092 -0.006698 -0.003560 -0.021189 0.003434 165 C 9 Z 0.000094 0.000199 -0.000022 0.000369 -0.000209 166 C 9 XX 0.000887 -0.002408 0.000575 -0.005869 -0.007031 167 C 9 YY -0.004070 -0.004288 0.005002 0.003739 0.012156 168 C 9 ZZ 0.001185 0.004727 -0.002985 0.005136 -0.001142 169 C 9 XY 0.001259 -0.002523 0.002675 0.001847 -0.000989 170 C 9 XZ -0.000065 -0.000080 0.000085 0.000009 0.000022 171 C 9 YZ 0.000012 -0.000033 0.000032 -0.000018 -0.000072 172 C 10 S -0.000980 -0.000859 0.000188 -0.015943 0.024757 173 C 10 S -0.001420 -0.001191 0.000310 -0.024555 0.037921 174 C 10 X 0.008651 -0.009143 -0.002877 -0.019122 -0.011953 175 C 10 Y 0.007063 0.006391 -0.000589 0.029699 -0.044892 176 C 10 Z 0.000041 0.000099 0.000003 0.000308 -0.000229 177 C 10 S 0.003872 0.005014 0.000171 0.069354 -0.107001 178 C 10 X 0.013222 -0.013640 -0.003093 -0.030849 -0.016221 179 C 10 Y 0.009126 0.009090 -0.000138 0.040134 -0.061561 180 C 10 Z 0.000070 0.000150 -0.000020 0.000502 -0.000335 181 C 10 S -0.007924 -0.032321 -0.018980 0.013214 -0.034295 182 C 10 X -0.010594 0.009894 -0.005901 0.025622 0.005011 183 C 10 Y -0.000738 -0.010793 -0.007475 0.013944 -0.013064 184 C 10 Z 0.000103 -0.000126 0.000059 -0.000343 -0.000154 185 C 10 XX 0.002896 0.003713 0.000439 0.007515 -0.007841 186 C 10 YY -0.002365 -0.002164 0.000082 -0.004631 -0.000876 187 C 10 ZZ 0.000287 0.000768 0.000276 -0.000466 0.001412 188 C 10 XY 0.001481 -0.002798 -0.001685 -0.004441 -0.002159 189 C 10 XZ 0.000009 -0.000031 0.000004 -0.000078 0.000040 190 C 10 YZ -0.000005 -0.000007 -0.000002 0.000017 -0.000018 191 C 11 S 0.000930 -0.000841 -0.000220 -0.015595 -0.030864 192 C 11 S 0.001343 -0.001163 -0.000353 -0.024023 -0.047324 193 C 11 X 0.008402 0.009248 -0.002439 0.019217 -0.017355 194 C 11 Y 0.006948 -0.006350 -0.000855 -0.029071 -0.054376 195 C 11 Z 0.000028 -0.000063 -0.000002 -0.000278 -0.000305 196 C 11 S -0.003681 0.004981 0.000022 0.067847 0.133370 197 C 11 X 0.012831 0.013737 -0.002434 0.030986 -0.024414 198 C 11 Y 0.008975 -0.009066 -0.000514 -0.039266 -0.074449 199 C 11 Z 0.000042 -0.000106 -0.000017 -0.000424 -0.000442 200 C 11 S 0.008274 -0.033093 0.017533 0.012739 0.043687 201 C 11 X -0.010243 -0.009590 -0.006344 -0.025650 0.004942 202 C 11 Y -0.000955 0.011092 -0.006982 -0.013741 -0.017518 203 C 11 Z 0.000028 0.000203 -0.000017 0.000241 -0.000203 204 C 11 XX -0.002866 0.003734 -0.000279 0.007412 0.008851 205 C 11 YY 0.002342 -0.002167 -0.000179 -0.004662 0.001418 206 C 11 ZZ -0.000296 0.000779 -0.000241 -0.000443 -0.001868 207 C 11 XY -0.001434 -0.002872 0.001555 -0.004467 0.003152 208 C 11 XZ -0.000012 -0.000024 -0.000013 -0.000086 -0.000002 209 C 11 YZ -0.000011 0.000016 -0.000002 0.000063 0.000106 210 C 12 S -0.050475 -0.010084 -0.006385 -0.011303 0.007563 211 C 12 S -0.077290 -0.015578 -0.009900 -0.017457 0.011696 212 C 12 X 0.001592 0.011652 0.011011 0.001124 0.028725 213 C 12 Y -0.000993 -0.031563 -0.036098 0.023582 -0.003732 214 C 12 Z -0.000055 0.000025 0.000015 0.000056 0.000250 215 C 12 S 0.207294 0.041172 0.025651 0.047914 -0.031382 216 C 12 X 0.006637 0.020126 0.018617 0.003819 0.039882 217 C 12 Y -0.014108 -0.054943 -0.060965 0.034298 -0.004901 218 C 12 Z -0.000064 0.000041 0.000022 0.000120 0.000294 219 C 12 S 0.119772 0.041527 0.042213 0.004105 -0.033621 220 C 12 X -0.001549 -0.001808 -0.005377 0.009116 0.028148 221 C 12 Y 0.022184 -0.004432 -0.001644 0.002607 -0.007913 222 C 12 Z -0.000047 -0.000050 -0.000076 0.000053 0.000416 223 C 12 XX 0.003320 -0.003011 -0.003303 0.001661 -0.004140 224 C 12 YY 0.012576 0.006687 0.006120 -0.000662 0.004450 225 C 12 ZZ -0.008096 -0.002187 -0.001759 -0.000942 0.000688 226 C 12 XY -0.004031 -0.004640 -0.005521 0.005658 0.000307 227 C 12 XZ 0.000118 -0.000027 -0.000038 0.000032 -0.000038 228 C 12 YZ 0.000018 0.000002 -0.000010 0.000051 0.000012 229 C 13 S 0.049195 -0.010453 0.006018 -0.011231 -0.009330 230 C 13 S 0.075329 -0.016150 0.009334 -0.017344 -0.014431 231 C 13 X 0.001573 -0.012141 0.010468 -0.001508 0.036837 232 C 13 Y -0.001041 0.033095 -0.034605 -0.023532 -0.004127 233 C 13 Z -0.000196 -0.000012 0.000012 -0.000016 0.000351 234 C 13 S -0.202083 0.042685 -0.024176 0.047624 0.038667 235 C 13 X 0.006506 -0.020960 0.017689 -0.004364 0.051342 236 C 13 Y -0.013832 0.057562 -0.058407 -0.034243 -0.005359 237 C 13 Z -0.000244 -0.000007 0.000001 -0.000082 0.000465 238 C 13 S -0.116764 0.043264 -0.040257 0.003846 0.043628 239 C 13 X -0.001487 0.001918 -0.005233 -0.009562 0.037163 240 C 13 Y 0.021601 0.004586 -0.001556 -0.002682 -0.009850 241 C 13 Z -0.000210 -0.000002 -0.000004 0.000000 0.000405 242 C 13 XX -0.003246 -0.003156 0.003163 0.001614 0.005319 243 C 13 YY -0.012280 0.006966 -0.005823 -0.000593 -0.005699 244 C 13 ZZ 0.007888 -0.002272 0.001668 -0.000936 -0.000873 245 C 13 XY 0.003938 -0.004883 0.005312 0.005669 -0.000562 246 C 13 XZ -0.000094 -0.000043 0.000047 0.000024 0.000087 247 C 13 YZ -0.000013 0.000040 -0.000031 0.000023 -0.000029 248 C 14 S -0.016118 0.037046 0.040078 0.005590 -0.020276 249 C 14 S -0.024588 0.056902 0.061584 0.008685 -0.031366 250 C 14 X 0.006654 -0.005087 -0.010003 0.023024 0.009275 251 C 14 Y -0.010116 0.017432 0.018201 0.003684 0.000821 252 C 14 Z 0.000035 -0.000028 -0.000055 0.000131 0.000081 253 C 14 S 0.064952 -0.149069 -0.161374 -0.022994 0.082748 254 C 14 X 0.009712 -0.006885 -0.014120 0.034803 0.012476 255 C 14 Y -0.014128 0.025134 0.026308 0.006616 -0.001432 256 C 14 Z 0.000051 -0.000039 -0.000074 0.000194 0.000112 257 C 14 S 0.005625 -0.061155 -0.070420 -0.011859 0.062053 258 C 14 X -0.003243 0.004313 -0.003596 0.022499 0.002933 259 C 14 Y 0.010027 0.001155 0.004596 -0.001046 -0.012246 260 C 14 Z 0.000014 0.000027 -0.000030 0.000170 0.000036 261 C 14 XX 0.001917 -0.003880 -0.004111 -0.000416 0.005706 262 C 14 YY 0.002749 -0.003315 -0.003611 -0.000386 -0.002069 263 C 14 ZZ -0.002367 0.005370 0.005787 0.000786 -0.002777 264 C 14 XY -0.000975 -0.000629 0.000457 -0.006050 -0.000092 265 C 14 XZ 0.000030 -0.000071 -0.000078 0.000000 0.000055 266 C 14 YZ -0.000005 -0.000005 0.000002 -0.000037 -0.000011 267 C 15 S 0.015730 0.038822 -0.038416 0.005373 0.025522 268 C 15 S 0.023997 0.059633 -0.059032 0.008351 0.039480 269 C 15 X 0.006537 0.005530 -0.009793 -0.023194 0.012588 270 C 15 Y -0.009874 -0.018265 0.017438 -0.003718 0.001215 271 C 15 Z 0.000128 0.000219 -0.000261 -0.000228 0.000281 272 C 15 S -0.063383 -0.156203 0.154671 -0.022098 -0.104226 273 C 15 X 0.009530 0.007488 -0.013815 -0.035031 0.017112 274 C 15 Y -0.013782 -0.026303 0.025174 -0.006631 -0.001434 275 C 15 Z 0.000168 0.000279 -0.000333 -0.000323 0.000377 276 C 15 S -0.005574 -0.064069 0.067411 -0.011416 -0.075558 277 C 15 X -0.003064 -0.004161 -0.003761 -0.022463 0.004853 278 C 15 Y 0.009749 -0.001245 0.004396 0.001046 -0.014112 279 C 15 Z 0.000014 0.000028 -0.000149 -0.000298 0.000138 280 C 15 XX -0.001856 -0.004034 0.003913 -0.000338 -0.007227 281 C 15 YY -0.002685 -0.003480 0.003465 -0.000415 0.002669 282 C 15 ZZ 0.002308 0.005623 -0.005542 0.000759 0.003461 283 C 15 XY 0.000964 -0.000607 -0.000491 -0.006066 0.000352 284 C 15 XZ -0.000076 -0.000151 0.000157 0.000018 -0.000157 285 C 15 YZ 0.000017 0.000026 -0.000034 -0.000053 0.000023 286 C 16 S -0.031533 0.013720 0.020458 -0.027868 -0.015862 287 C 16 S -0.048134 0.021023 0.031380 -0.043026 -0.024548 288 C 16 X -0.016920 0.009438 0.012432 -0.009984 -0.000022 289 C 16 Y -0.007829 -0.017000 -0.018785 0.006745 0.010906 290 C 16 Z -0.000192 0.000096 0.000129 -0.000107 -0.000008 291 C 16 S 0.126361 -0.054811 -0.081951 0.113097 0.064816 292 C 16 X -0.025972 0.012913 0.017390 -0.014246 -0.001164 293 C 16 Y -0.012135 -0.026067 -0.028566 0.009814 0.016172 294 C 16 Z -0.000299 0.000118 0.000170 -0.000162 -0.000027 295 C 16 S 0.019928 -0.032581 -0.046708 0.053884 0.035825 296 C 16 X 0.009821 0.007200 0.009805 -0.005545 -0.005709 297 C 16 Y -0.002047 -0.009403 -0.011556 0.006147 0.011741 298 C 16 Z 0.000114 0.000090 0.000107 -0.000010 -0.000132 299 C 16 XX 0.002552 -0.003090 -0.003597 0.001957 -0.001918 300 C 16 YY 0.005389 -0.000206 -0.000912 0.001954 0.004123 301 C 16 ZZ -0.004537 0.002229 0.003170 -0.003809 -0.002022 302 C 16 XY 0.002916 0.003958 0.004192 -0.000522 -0.002421 303 C 16 XZ 0.000100 -0.000068 -0.000088 0.000081 0.000009 304 C 16 YZ 0.000031 0.000054 0.000058 -0.000018 -0.000023 305 C 17 S 0.030734 0.014531 -0.019764 -0.028149 0.021105 306 C 17 S 0.046915 0.022266 -0.030316 -0.043460 0.032658 307 C 17 X -0.016481 -0.009948 0.011970 0.009994 -0.000308 308 C 17 Y -0.007570 0.017821 -0.018025 -0.006929 0.014081 309 C 17 Z 0.000064 0.000054 -0.000079 -0.000173 0.000214 310 C 17 S -0.123172 -0.058069 0.079193 0.114258 -0.086248 311 C 17 X -0.025303 -0.013619 0.016749 0.014280 -0.001905 312 C 17 Y -0.011768 0.027314 -0.027391 -0.010062 0.020844 313 C 17 Z 0.000006 0.000068 -0.000093 -0.000202 0.000272 314 C 17 S -0.019469 -0.034282 0.044858 0.054237 -0.046579 315 C 17 X 0.009583 -0.007491 0.009319 0.005483 -0.007245 316 C 17 Y -0.001990 0.009831 -0.011070 -0.006330 0.015276 317 C 17 Z 0.000161 0.000099 -0.000099 -0.000069 -0.000030 318 C 17 XX -0.002495 -0.003246 0.003456 0.001941 0.002380 319 C 17 YY -0.005241 -0.000231 0.000887 0.002007 -0.005310 320 C 17 ZZ 0.004421 0.002352 -0.003055 -0.003842 0.002680 321 C 17 XY -0.002824 0.004161 -0.004035 -0.000566 0.003105 322 C 17 XZ -0.000056 -0.000028 0.000033 0.000043 0.000015 323 C 17 YZ -0.000030 -0.000010 0.000014 0.000022 -0.000019 324 C 18 S -0.021381 0.031409 0.038567 -0.022483 -0.026352 325 C 18 S -0.032656 0.048269 0.059307 -0.034821 -0.040729 326 C 18 X -0.005620 0.015127 0.016308 0.004892 -0.004801 327 C 18 Y -0.011750 0.006452 0.009166 -0.013226 -0.002702 328 C 18 Z 0.000013 0.000027 0.000015 0.000109 0.000048 329 C 18 S 0.085121 -0.127426 -0.156533 0.091626 0.108258 330 C 18 X -0.008574 0.023213 0.024798 0.007902 -0.007400 331 C 18 Y -0.018458 0.009103 0.013257 -0.019864 -0.004894 332 C 18 Z 0.000012 0.000067 0.000055 0.000146 0.000044 333 C 18 S 0.054228 -0.053044 -0.059250 0.033452 0.039813 334 C 18 X -0.008734 0.008157 0.007277 0.001752 -0.000726 335 C 18 Y -0.011857 -0.000526 0.001231 -0.010657 0.004626 336 C 18 Z -0.000042 0.000036 0.000029 0.000018 0.000035 337 C 18 XX 0.001549 -0.005615 -0.005989 -0.001204 0.002376 338 C 18 YY 0.003949 -0.000952 -0.001825 0.004307 0.001140 339 C 18 ZZ -0.003419 0.004560 0.005609 -0.003397 -0.003261 340 C 18 XY -0.000336 0.001135 0.001645 -0.002327 -0.001671 341 C 18 XZ 0.000038 -0.000083 -0.000095 0.000027 0.000048 342 C 18 YZ -0.000018 0.000020 0.000029 -0.000039 -0.000020 343 C 19 S 0.020897 0.033075 -0.037135 -0.022873 0.034232 344 C 19 S 0.031917 0.050829 -0.057107 -0.035424 0.052913 345 C 19 X -0.005487 -0.015877 0.015651 -0.004890 -0.005882 346 C 19 Y -0.011467 -0.006806 0.008832 0.013312 -0.003848 347 C 19 Z -0.000222 -0.000421 0.000453 0.000140 -0.000315 348 C 19 S -0.083197 -0.134170 0.150708 0.093211 -0.140616 349 C 19 X -0.008364 -0.024359 0.023793 -0.007900 -0.009106 350 C 19 Y -0.018018 -0.009610 0.012782 0.020001 -0.006833 351 C 19 Z -0.000295 -0.000589 0.000624 0.000159 -0.000415 352 C 19 S -0.052910 -0.055777 0.057076 0.034345 -0.052328 353 C 19 X -0.008475 -0.008548 0.007016 -0.001618 -0.001105 354 C 19 Y -0.011582 0.000367 0.001386 0.010736 0.005118 355 C 19 Z -0.000310 -0.000197 0.000164 0.000007 0.000034 356 C 19 XX -0.001521 -0.005898 0.005753 -0.001179 -0.002976 357 C 19 YY -0.003854 -0.001010 0.001761 0.004333 -0.001578 358 C 19 ZZ 0.003340 0.004805 -0.005404 -0.003451 0.004244 359 C 19 XY 0.000348 0.001221 -0.001612 -0.002370 0.002232 360 C 19 XZ -0.000094 -0.000174 0.000180 0.000022 -0.000109 361 C 19 YZ -0.000048 -0.000029 0.000033 0.000026 -0.000002 362 H 20 S -0.014518 0.007637 0.015966 -0.026254 0.036142 363 H 20 S -0.014497 0.005090 0.014321 -0.027281 0.033403 364 H 20 S 0.001360 -0.001113 -0.000236 -0.001703 -0.001562 365 H 20 X -0.002209 0.000631 0.001894 -0.004463 0.004742 366 H 20 Y 0.002824 -0.001393 -0.002871 0.003298 -0.005864 367 H 20 Z 0.000039 -0.000013 -0.000034 0.000064 -0.000094 368 H 21 S 0.014232 0.008345 -0.015588 -0.025711 -0.045177 369 H 21 S 0.014263 0.005722 -0.014077 -0.026843 -0.041362 370 H 21 S -0.001323 -0.001125 0.000184 -0.001724 0.001514 371 H 21 X -0.002174 -0.000719 0.001867 0.004393 0.005754 372 H 21 Y 0.002777 0.001522 -0.002806 -0.003221 -0.007241 373 H 21 Z 0.000040 0.000019 -0.000031 -0.000049 -0.000111 374 CL22 S 0.014879 0.015861 0.016487 -0.007006 0.004819 375 CL22 S 0.042940 0.045783 0.047588 -0.020219 0.013908 376 CL22 S -0.091290 -0.097412 -0.101229 0.042967 -0.029560 377 CL22 S -0.152683 -0.164121 -0.170905 0.073668 -0.050695 378 CL22 S 0.248149 0.268341 0.279162 -0.120311 0.083112 379 CL22 S 0.185277 0.204445 0.215835 -0.099562 0.064917 380 CL22 X 0.010412 0.007060 0.007165 -0.001772 -0.002641 381 CL22 Y -0.029613 -0.020377 -0.019770 0.001775 -0.002140 382 CL22 Z -0.000005 -0.000010 -0.000008 -0.000006 -0.000032 383 CL22 X 0.001911 0.001304 0.001323 -0.000313 -0.000453 384 CL22 Y -0.005424 -0.003753 -0.003628 0.000330 -0.000404 385 CL22 Z -0.000001 -0.000002 -0.000001 -0.000001 -0.000006 386 CL22 X -0.009416 -0.006535 -0.006647 0.001624 0.002292 387 CL22 Y 0.026720 0.018773 0.018143 -0.001671 0.002122 388 CL22 Z 0.000007 0.000008 0.000006 0.000005 0.000030 389 CL22 X -0.016498 -0.011260 -0.011340 0.002890 0.004087 390 CL22 Y 0.046299 0.032189 0.031888 -0.003942 0.003123 391 CL22 Z -0.000002 0.000018 0.000016 0.000008 0.000047 392 CL22 X 0.000544 0.001661 0.001210 -0.000283 -0.000141 393 CL22 Y 0.001927 0.000222 0.000304 0.000828 -0.001611 394 CL22 Z 0.000051 0.000022 0.000026 -0.000006 -0.000038 395 CL22 XX -0.002840 -0.002526 -0.002680 0.000950 -0.001909 396 CL22 YY 0.015809 0.011212 0.010742 -0.000881 0.001788 397 CL22 ZZ -0.005958 -0.004466 -0.004690 0.001527 -0.000950 398 CL22 XY -0.009219 -0.006908 -0.006975 0.001915 0.000669 399 CL22 XZ 0.000001 -0.000004 -0.000004 0.000002 -0.000007 400 CL22 YZ 0.000005 0.000005 0.000005 0.000005 0.000013 401 CL23 S -0.014528 0.016589 -0.015767 -0.006942 -0.005991 402 CL23 S -0.041927 0.047885 -0.045511 -0.020035 -0.017290 403 CL23 S 0.089136 -0.101883 0.096811 0.042575 0.036751 404 CL23 S 0.149080 -0.171665 0.163455 0.072998 0.063004 405 CL23 S -0.242303 0.280669 -0.266988 -0.119218 -0.103349 406 CL23 S -0.180902 0.213909 -0.206483 -0.098673 -0.080439 407 CL23 X 0.010161 -0.007388 0.006858 0.001802 -0.003452 408 CL23 Y -0.028893 0.021276 -0.018872 -0.001726 -0.002735 409 CL23 Z -0.000037 0.000043 -0.000037 -0.000002 -0.000049 410 CL23 X 0.001865 -0.001365 0.001266 0.000318 -0.000591 411 CL23 Y -0.005292 0.003918 -0.003462 -0.000321 -0.000518 412 CL23 Z -0.000007 0.000008 -0.000007 0.000000 -0.000008 413 CL23 X -0.009190 0.006840 -0.006363 -0.001652 0.002993 414 CL23 Y 0.026072 -0.019599 0.017316 0.001625 0.002719 415 CL23 Z 0.000037 -0.000042 0.000034 -0.000003 0.000044 416 CL23 X -0.016106 0.011776 -0.010845 -0.002927 0.005341 417 CL23 Y 0.045170 -0.033628 0.030456 0.003860 0.003938 418 CL23 Z 0.000041 -0.000052 0.000056 0.000023 0.000080 419 CL23 X 0.000542 -0.001713 0.001137 0.000290 -0.000169 420 CL23 Y 0.001882 -0.000232 0.000290 -0.000817 -0.002055 421 CL23 Z 0.000082 -0.000029 0.000016 -0.000030 -0.000041 422 CL23 XX 0.002767 -0.002640 0.002561 0.000923 0.002416 423 CL23 YY -0.015424 0.011699 -0.010246 -0.000848 -0.002310 424 CL23 ZZ 0.005810 -0.004672 0.004487 0.001511 0.001148 425 CL23 XY 0.009000 -0.007226 0.006672 0.001920 -0.000896 426 CL23 XZ 0.000012 -0.000016 0.000015 0.000006 0.000012 427 CL23 YZ -0.000038 0.000036 -0.000033 -0.000004 -0.000029 428 H 24 S 0.005366 -0.017068 -0.018060 -0.006426 0.013979 429 H 24 S 0.003798 -0.018682 -0.020946 -0.006602 0.019152 430 H 24 S -0.003673 0.002989 0.002063 0.001319 0.003197 431 H 24 X 0.000373 -0.001086 -0.001310 0.000575 0.001604 432 H 24 Y -0.000714 0.003402 0.003489 0.002234 -0.003430 433 H 24 Z -0.000002 -0.000010 -0.000011 -0.000003 0.000020 434 H 25 S -0.005232 -0.017863 0.017291 -0.006270 -0.017548 435 H 25 S -0.003713 -0.019581 0.020074 -0.006415 -0.023987 436 H 25 S 0.003578 0.003104 -0.001958 0.001328 -0.003784 437 H 25 X 0.000365 0.001140 -0.001259 -0.000599 0.002041 438 H 25 Y -0.000694 -0.003552 0.003332 -0.002198 -0.004272 439 H 25 Z 0.000005 0.000020 -0.000018 0.000002 0.000030 440 H 26 S 0.013802 -0.003233 -0.006287 0.014602 0.010768 441 H 26 S 0.015567 -0.003496 -0.007511 0.018057 0.014598 442 H 26 S -0.004361 -0.000163 0.000031 -0.000815 0.002059 443 H 26 X -0.003589 -0.000062 0.000590 -0.002890 -0.002684 444 H 26 Y -0.000132 -0.000977 -0.001147 0.000824 0.000969 445 H 26 Z -0.000050 -0.000008 0.000002 -0.000043 -0.000041 446 H 27 S -0.013476 -0.003477 0.006123 0.014816 -0.014244 447 H 27 S -0.015186 -0.003758 0.007300 0.018308 -0.019257 448 H 27 S 0.004260 -0.000139 -0.000062 -0.000810 -0.002579 449 H 27 X -0.003496 0.000047 0.000584 0.002935 -0.003522 450 H 27 Y -0.000126 0.001028 -0.001105 -0.000840 0.001263 451 H 27 Z -0.000050 0.000019 -0.000007 0.000045 -0.000081 452 H 28 S 0.007963 -0.014474 -0.018109 0.012962 0.016599 453 H 28 S 0.010693 -0.017547 -0.022614 0.018361 0.019992 454 H 28 S 0.001157 0.000587 0.000514 0.001483 -0.001088 455 H 28 X -0.001046 0.002568 0.003154 -0.001645 -0.002581 456 H 28 Y -0.001570 0.002333 0.003061 -0.002921 -0.002798 457 H 28 Z -0.000010 0.000024 0.000030 -0.000020 -0.000027 458 H 29 S -0.007779 -0.015229 0.017422 0.013187 -0.021522 459 H 29 S -0.010448 -0.018523 0.021822 0.018665 -0.026098 460 H 29 S -0.001120 0.000586 -0.000457 0.001499 0.001265 461 H 29 X -0.001026 -0.002708 0.003040 0.001678 -0.003338 462 H 29 Y -0.001535 -0.002464 0.002956 0.002965 -0.003663 463 H 29 Z -0.000007 -0.000032 0.000036 0.000016 -0.000043 464 O 30 S 0.005560 0.004953 -0.000185 0.014516 -0.017266 465 O 30 S 0.008997 0.008062 -0.000290 0.023598 -0.028030 466 O 30 X 0.001157 -0.002016 0.000945 -0.005294 0.000238 467 O 30 Y -0.003016 -0.001962 0.000113 0.000094 0.001912 468 O 30 Z -0.000004 0.000015 -0.000006 0.000040 -0.000015 469 O 30 S -0.026381 -0.023529 0.000939 -0.069767 0.083234 470 O 30 X 0.001656 -0.003088 0.001245 -0.007496 0.000518 471 O 30 Y -0.004138 -0.002347 0.000437 0.000235 0.004176 472 O 30 Z -0.000002 0.000024 -0.000006 0.000043 -0.000023 473 O 30 S -0.019026 -0.018382 -0.000166 -0.052784 0.067675 474 O 30 X 0.002387 -0.001795 0.002353 -0.005873 -0.000853 475 O 30 Y -0.001971 -0.000842 0.000154 0.002564 0.000138 476 O 30 Z -0.000011 0.000028 -0.000022 0.000116 0.000001 477 O 30 XX 0.000761 0.000606 -0.000059 0.000700 -0.001519 478 O 30 YY -0.000563 -0.000051 0.000181 0.000267 0.001208 479 O 30 ZZ 0.000313 0.000313 -0.000007 0.000588 -0.000765 480 O 30 XY 0.000363 -0.000661 -0.000029 -0.001574 -0.000125 481 O 30 XZ 0.000000 -0.000004 0.000004 -0.000008 0.000007 482 O 30 YZ -0.000003 0.000003 0.000000 0.000013 0.000007 41 42 43 44 45 -0.7881 -0.7547 -0.7392 -0.7109 -0.6711 A A A A A 1 O 1 S 0.010856 0.001514 0.007336 0.015845 0.006242 2 O 1 S 0.017581 0.002472 0.011940 0.025790 0.010106 3 O 1 X -0.006082 -0.000478 0.002274 0.006951 -0.007211 4 O 1 Y -0.001102 -0.001361 -0.002626 -0.005128 -0.005817 5 O 1 Z -0.000021 0.000008 -0.000038 -0.000094 0.000050 6 O 1 S -0.052390 -0.007234 -0.035369 -0.077334 -0.030801 7 O 1 X -0.009137 -0.000880 0.003191 0.010758 -0.010148 8 O 1 Y 0.000014 -0.002164 -0.003094 -0.005428 -0.005654 9 O 1 Z -0.000052 0.000015 -0.000055 -0.000163 0.000055 10 O 1 S -0.041555 -0.005065 -0.033529 -0.069567 -0.029918 11 O 1 X -0.007045 0.000265 0.000872 0.004887 -0.008478 12 O 1 Y -0.002757 -0.001553 -0.002715 -0.005502 -0.005986 13 O 1 Z 0.000040 0.000005 -0.000038 -0.000061 0.000054 14 O 1 XX 0.000372 -0.000259 0.000180 0.000676 -0.000220 15 O 1 YY -0.000700 0.000426 0.000262 -0.000130 -0.000573 16 O 1 ZZ 0.000414 0.000074 0.000199 0.000319 0.000053 17 O 1 XY 0.001166 -0.000255 -0.000771 -0.001840 0.000894 18 O 1 XZ 0.000002 0.000004 0.000005 0.000005 0.000003 19 O 1 YZ 0.000022 0.000001 0.000015 0.000037 0.000011 20 N 2 S 0.026770 0.011890 0.025312 -0.012225 -0.001719 21 N 2 S 0.042382 0.018860 0.040210 -0.019432 -0.002793 22 N 2 X 0.027435 0.034807 0.004939 0.007468 0.037740 23 N 2 Y -0.021686 0.018852 -0.017120 0.049624 -0.028408 24 N 2 Z -0.000441 -0.000235 -0.000246 0.000229 -0.000380 25 N 2 S -0.122419 -0.054032 -0.115389 0.056239 0.006920 26 N 2 X 0.040054 0.050875 0.006565 0.011840 0.055592 27 N 2 Y -0.031317 0.028311 -0.024586 0.071551 -0.040855 28 N 2 Z -0.000644 -0.000338 -0.000369 0.000336 -0.000550 29 N 2 S -0.068345 -0.035378 -0.080437 0.043257 0.017260 30 N 2 X 0.031814 0.035820 -0.002256 0.010098 0.039181 31 N 2 Y -0.023084 0.016714 -0.020854 0.049482 -0.031187 32 N 2 Z -0.000400 -0.000262 -0.000122 0.000206 -0.000440 33 N 2 XX -0.000153 0.003899 -0.001113 0.005633 -0.000693 34 N 2 YY -0.001318 -0.005014 -0.000371 -0.005142 0.001115 35 N 2 ZZ 0.000778 0.000786 0.001309 -0.000166 -0.000918 36 N 2 XY -0.002842 0.000157 0.003861 -0.001313 -0.004227 37 N 2 XZ 0.000091 0.000076 0.000034 -0.000026 0.000096 38 N 2 YZ -0.000067 0.000039 -0.000076 0.000119 -0.000048 39 N 3 S 0.020431 -0.012092 0.025218 0.012308 -0.001741 40 N 3 S 0.032347 -0.019181 0.040060 0.019564 -0.002828 41 N 3 X -0.023031 0.034704 -0.004634 0.007489 -0.037767 42 N 3 Y 0.015896 0.018708 0.017134 0.049622 0.028103 43 N 3 Z 0.000309 -0.000253 0.000179 0.000151 0.000392 44 N 3 S -0.093532 0.054947 -0.114959 -0.056618 0.007024 45 N 3 X -0.033666 0.050725 -0.006128 0.011867 -0.055639 46 N 3 Y 0.023142 0.028098 0.024624 0.071554 0.040415 47 N 3 Z 0.000432 -0.000354 0.000268 0.000240 0.000578 48 N 3 S -0.050664 0.036030 -0.080226 -0.043654 0.017300 49 N 3 X -0.027950 0.035656 0.002581 0.010187 -0.039243 50 N 3 Y 0.017350 0.016524 0.020845 0.049505 0.030911 51 N 3 Z 0.000364 -0.000295 0.000011 0.000035 0.000443 52 N 3 XX 0.000089 -0.003885 -0.001133 -0.005645 -0.000683 53 N 3 YY -0.001131 0.005007 -0.000338 0.005151 0.001103 54 N 3 ZZ 0.000554 -0.000799 0.001303 0.000169 -0.000917 55 N 3 XY -0.002364 -0.000191 0.003853 0.001323 -0.004239 56 N 3 XZ 0.000072 -0.000068 0.000041 0.000030 0.000074 57 N 3 YZ -0.000038 -0.000038 -0.000065 -0.000103 -0.000033 58 C 4 S 0.003913 0.015842 -0.025607 0.033455 0.018227 59 C 4 S 0.006537 0.024706 -0.039738 0.051975 0.028909 60 C 4 X 0.028380 -0.011220 -0.019141 -0.045037 0.072429 61 C 4 Y -0.016822 -0.020554 -0.024880 0.012736 0.009177 62 C 4 Z -0.000212 0.000229 0.000224 0.000569 -0.000762 63 C 4 S -0.017473 -0.068797 0.107664 -0.146338 -0.079310 64 C 4 X 0.042832 -0.017285 -0.024034 -0.063504 0.103823 65 C 4 Y -0.027135 -0.030711 -0.036051 0.020782 0.010114 66 C 4 Z -0.000311 0.000362 0.000288 0.000819 -0.001069 67 C 4 S -0.029020 0.012208 0.062924 -0.033814 -0.046876 68 C 4 X 0.002069 -0.036475 0.000931 -0.059584 0.032419 69 C 4 Y -0.003947 -0.008810 -0.036004 0.008934 -0.004973 70 C 4 Z 0.000032 0.000353 0.000059 0.000498 -0.000363 71 C 4 XX 0.009022 0.002704 0.009272 -0.007348 0.001138 72 C 4 YY -0.006689 -0.004939 -0.005982 -0.002307 0.000082 73 C 4 ZZ 0.001125 0.002306 -0.002363 0.003848 0.001499 74 C 4 XY -0.004870 0.001066 -0.003656 0.000723 -0.001412 75 C 4 XZ -0.000039 -0.000001 -0.000131 0.000128 0.000005 76 C 4 YZ 0.000065 0.000025 0.000052 0.000018 0.000020 77 C 5 S 0.006001 -0.015538 -0.025659 -0.033514 0.018358 78 C 5 S 0.009668 -0.024233 -0.039820 -0.052065 0.029114 79 C 5 X -0.023234 -0.011496 0.019142 -0.045016 -0.072290 80 C 5 Y 0.010828 -0.020765 0.024719 0.012823 -0.009114 81 C 5 Z 0.000180 0.000260 -0.000205 0.000655 0.000803 82 C 5 S -0.026701 0.067514 0.107900 0.146591 -0.079890 83 C 5 X -0.036585 -0.017652 0.024015 -0.063493 -0.103638 84 C 5 Y 0.017513 -0.031001 0.035804 0.020916 -0.010019 85 C 5 Z 0.000279 0.000412 -0.000266 0.000918 0.001139 86 C 5 S -0.023090 -0.012900 0.062727 0.034037 -0.046959 87 C 5 X 0.005275 -0.036499 -0.001127 -0.059663 -0.032202 88 C 5 Y 0.003176 -0.009179 0.035903 0.009110 0.004988 89 C 5 Z -0.000106 0.000344 0.000036 0.000768 0.000358 90 C 5 XX 0.006006 -0.002782 0.009239 0.007389 0.001137 91 C 5 YY -0.005641 0.004979 -0.005951 0.002280 0.000063 92 C 5 ZZ 0.001264 -0.002275 -0.002369 -0.003850 0.001515 93 C 5 XY -0.004975 -0.001041 -0.003670 -0.000748 -0.001420 94 C 5 XZ -0.000017 -0.000005 -0.000148 -0.000180 -0.000014 95 C 5 YZ 0.000081 -0.000036 0.000073 0.000000 0.000020 96 C 6 S -0.058316 -0.000270 0.005335 -0.014352 0.005527 97 C 6 S -0.089843 -0.000499 0.008266 -0.022417 0.008676 98 C 6 X -0.018277 -0.014187 -0.025678 0.048827 -0.065629 99 C 6 Y 0.003504 0.015136 0.004929 0.013490 -0.008743 100 C 6 Z 0.000289 -0.000126 -0.000185 0.000298 -0.000389 101 C 6 S 0.240773 0.001425 -0.022878 0.060861 -0.023668 102 C 6 X -0.026364 -0.019612 -0.035610 0.067339 -0.091031 103 C 6 Y 0.002694 0.023848 0.007894 0.020411 -0.014045 104 C 6 Z 0.000396 -0.000176 -0.000257 0.000380 -0.000517 105 C 6 S 0.090737 -0.013264 0.001576 0.006563 -0.000144 106 C 6 X -0.049092 -0.031291 -0.036092 0.038698 -0.054607 107 C 6 Y -0.002855 0.016700 0.028851 -0.009733 -0.002834 108 C 6 Z -0.000082 -0.000278 -0.000107 0.000155 -0.000358 109 C 6 XX 0.010827 -0.007618 -0.004618 -0.002241 0.001357 110 C 6 YY 0.002289 0.006602 0.004184 0.001741 0.000267 111 C 6 ZZ -0.006841 0.000111 0.000264 -0.000902 -0.000138 112 C 6 XY 0.000422 -0.003711 -0.000320 -0.002401 0.000063 113 C 6 XZ 0.000045 -0.000083 -0.000108 0.000131 -0.000137 114 C 6 YZ -0.000001 0.000010 0.000003 0.000020 -0.000014 115 C 7 S -0.046523 0.000186 0.005271 0.014344 0.005520 116 C 7 S -0.071691 0.000369 0.008168 0.022403 0.008662 117 C 7 X 0.014581 -0.014265 0.025452 0.049050 0.065769 118 C 7 Y -0.003047 0.015176 -0.004775 0.013605 0.008775 119 C 7 Z 0.000059 -0.000196 0.000249 0.000374 0.000577 120 C 7 S 0.192044 -0.001062 -0.022619 -0.060846 -0.023662 121 C 7 X 0.020905 -0.019703 0.035291 0.067652 0.091222 122 C 7 Y -0.002561 0.023914 -0.007659 0.020564 0.014059 123 C 7 Z 0.000072 -0.000265 0.000322 0.000464 0.000779 124 C 7 S 0.070257 0.013185 0.001854 -0.006208 0.000155 125 C 7 X 0.040425 -0.031389 0.035705 0.038779 0.054645 126 C 7 Y 0.002228 0.016965 -0.028634 -0.009910 0.002735 127 C 7 Z 0.000387 -0.000404 0.000382 0.000416 0.000533 128 C 7 XX 0.008241 0.007657 -0.004537 0.002257 0.001321 129 C 7 YY 0.002069 -0.006618 0.004108 -0.001766 0.000267 130 C 7 ZZ -0.005488 -0.000118 0.000258 0.000893 -0.000148 131 C 7 XY 0.000223 0.003697 -0.000275 0.002416 0.000063 132 C 7 XZ 0.000131 0.000084 -0.000088 -0.000065 -0.000032 133 C 7 YZ -0.000013 0.000034 -0.000021 0.000009 0.000010 134 C 8 S -0.016729 -0.038636 -0.015868 -0.019995 0.007597 135 C 8 S -0.025744 -0.060101 -0.024429 -0.031634 0.012030 136 C 8 X 0.007491 0.015743 0.032559 0.000099 -0.044439 137 C 8 Y -0.048272 0.024089 0.019350 0.009370 -0.033995 138 C 8 Z -0.000177 0.000009 0.000061 0.000014 -0.000226 139 C 8 S 0.069613 0.164353 0.067937 0.085884 -0.032693 140 C 8 X 0.012804 0.020505 0.046756 -0.001905 -0.061359 141 C 8 Y -0.072111 0.035551 0.028625 0.011988 -0.046219 142 C 8 Z -0.000265 -0.000017 0.000076 0.000008 -0.000338 143 C 8 S 0.026060 0.062720 0.013297 0.061729 -0.042444 144 C 8 X 0.032495 0.013943 0.007492 -0.004653 -0.011336 145 C 8 Y -0.011627 0.010037 0.038742 -0.031278 -0.011536 146 C 8 Z 0.000126 0.000221 0.000151 -0.000096 0.000108 147 C 8 XX -0.006686 0.000292 -0.002895 0.001049 0.002505 148 C 8 YY 0.011496 0.003786 0.006122 -0.003036 -0.000117 149 C 8 ZZ -0.002374 -0.004448 -0.000600 -0.002790 -0.000553 150 C 8 XY -0.001547 0.003615 0.008547 -0.010781 0.006027 151 C 8 XZ -0.000007 0.000024 0.000024 -0.000020 0.000031 152 C 8 YZ 0.000019 0.000042 0.000034 -0.000009 0.000021 153 C 9 S -0.014530 0.038704 -0.015555 0.020051 0.007546 154 C 9 S -0.022406 0.060206 -0.023943 0.031723 0.011952 155 C 9 X -0.005170 0.016050 -0.032406 0.000086 0.044469 156 C 9 Y 0.037940 0.024315 -0.019182 0.009313 0.033848 157 C 9 Z 0.000026 0.000125 -0.000119 0.000068 0.000239 158 C 9 S 0.060398 -0.164644 0.066601 -0.086103 -0.032451 159 C 9 X -0.009220 0.020936 -0.046573 -0.001956 0.061422 160 C 9 Y 0.056589 0.035865 -0.028358 0.011898 0.045985 161 C 9 Z 0.000066 0.000128 -0.000169 0.000065 0.000360 162 C 9 S 0.021684 -0.062683 0.012783 -0.062159 -0.042575 163 C 9 X -0.025176 0.013900 -0.007349 -0.004462 0.011507 164 C 9 Y 0.011222 0.010348 -0.038557 -0.031474 0.011482 165 C 9 Z -0.000229 0.000206 -0.000009 0.000067 0.000010 166 C 9 XX -0.005250 -0.000252 -0.002910 -0.001052 0.002515 167 C 9 YY 0.008983 -0.003836 0.006090 0.003048 -0.000111 168 C 9 ZZ -0.002157 0.004441 -0.000566 0.002803 -0.000550 169 C 9 XY -0.001362 -0.003683 0.008498 0.010816 0.006023 170 C 9 XZ 0.000008 -0.000049 0.000057 0.000015 -0.000015 171 C 9 YZ -0.000058 -0.000054 0.000066 0.000042 0.000011 172 C 10 S -0.028596 0.004560 -0.011634 0.030122 -0.023455 173 C 10 S -0.044005 0.007171 -0.017917 0.046531 -0.036474 174 C 10 X 0.025276 0.003473 -0.012601 0.022045 0.014201 175 C 10 Y 0.044868 -0.005562 0.017436 -0.047070 0.030902 176 C 10 Z 0.000139 -0.000034 0.000161 -0.000307 -0.000062 177 C 10 S 0.123531 -0.020377 0.051585 -0.133724 0.105037 178 C 10 X 0.038403 0.006076 -0.018528 0.035241 0.022051 179 C 10 Y 0.061151 -0.007016 0.024298 -0.066109 0.043149 180 C 10 Z 0.000172 -0.000053 0.000229 -0.000413 -0.000184 181 C 10 S 0.044935 -0.007686 0.003540 -0.045722 0.035368 182 C 10 X -0.001517 0.001137 0.007306 0.005277 0.003249 183 C 10 Y 0.020516 -0.006450 -0.002915 -0.011848 0.009615 184 C 10 Z 0.000182 0.000063 -0.000049 -0.000121 0.000094 185 C 10 XX 0.004959 0.000300 0.003761 -0.005449 -0.002936 186 C 10 YY 0.002776 0.000502 -0.000114 -0.003891 0.009060 187 C 10 ZZ -0.002118 0.000204 -0.000514 0.001636 -0.001836 188 C 10 XY 0.004698 0.003308 -0.000674 0.004217 0.001660 189 C 10 XZ 0.000011 -0.000007 -0.000051 0.000079 0.000015 190 C 10 YZ 0.000021 -0.000021 0.000007 -0.000032 0.000015 191 C 11 S -0.022158 -0.004496 -0.011636 -0.030219 -0.023440 192 C 11 S -0.034138 -0.007073 -0.017922 -0.046683 -0.036454 193 C 11 X -0.022023 0.003300 0.012553 0.021997 -0.014331 194 C 11 Y -0.033385 -0.005448 -0.017416 -0.047197 -0.030861 195 C 11 Z -0.000159 -0.000047 -0.000159 -0.000318 -0.000034 196 C 11 S 0.095693 0.020084 0.051600 0.134152 0.104969 197 C 11 X -0.033874 0.005824 0.018465 0.035191 -0.022229 198 C 11 Y -0.045395 -0.006854 -0.024266 -0.066283 -0.043082 199 C 11 Z -0.000194 -0.000054 -0.000227 -0.000450 0.000021 200 C 11 S 0.035715 0.007716 0.003557 0.045809 0.035279 201 C 11 X 0.000401 0.001215 -0.007294 0.005176 -0.003290 202 C 11 Y -0.016896 -0.006491 0.002882 -0.011839 -0.009541 203 C 11 Z -0.000127 0.000055 0.000037 -0.000118 0.000019 204 C 11 XX 0.003021 -0.000335 0.003750 0.005463 -0.002945 205 C 11 YY 0.002494 -0.000494 -0.000124 0.003891 0.009056 206 C 11 ZZ -0.001739 -0.000203 -0.000513 -0.001643 -0.001840 207 C 11 XY 0.004110 -0.003292 -0.000686 -0.004205 0.001700 208 C 11 XZ 0.000062 0.000001 -0.000052 -0.000091 0.000051 209 C 11 YZ 0.000059 0.000018 0.000032 0.000097 0.000043 210 C 12 S -0.008089 0.025580 0.031992 -0.031316 0.032414 211 C 12 S -0.012516 0.039632 0.049640 -0.048758 0.050686 212 C 12 X -0.039107 -0.013245 -0.006929 -0.019417 0.026933 213 C 12 Y 0.000847 -0.036082 -0.036614 0.021550 -0.014274 214 C 12 Z -0.000352 -0.000187 -0.000114 -0.000202 0.000312 215 C 12 S 0.033249 -0.110111 -0.138394 0.136511 -0.142797 216 C 12 X -0.055208 -0.020373 -0.009578 -0.030138 0.039045 217 C 12 Y 0.000655 -0.050526 -0.050175 0.026822 -0.014102 218 C 12 Z -0.000425 -0.000272 -0.000136 -0.000352 0.000506 219 C 12 S 0.047989 -0.035033 -0.053743 0.061600 -0.066144 220 C 12 X -0.043963 -0.030099 -0.026226 -0.001203 0.007805 221 C 12 Y 0.009156 -0.022417 -0.026714 0.017014 -0.011041 222 C 12 Z -0.000649 -0.000413 -0.000420 0.000063 0.000010 223 C 12 XX 0.005567 -0.003521 -0.005846 0.008179 -0.007268 224 C 12 YY -0.005948 -0.000216 0.000526 -0.001922 0.001095 225 C 12 ZZ -0.000860 0.002048 0.002662 -0.003056 0.003171 226 C 12 XY -0.001492 -0.008082 -0.005829 -0.001178 0.002809 227 C 12 XZ 0.000056 -0.000072 -0.000115 0.000171 -0.000166 228 C 12 YZ -0.000028 -0.000070 -0.000044 -0.000021 0.000025 229 C 13 S -0.006095 -0.025769 0.031682 0.031437 0.032500 230 C 13 S -0.009433 -0.039924 0.049157 0.048943 0.050818 231 C 13 X 0.031472 -0.013272 0.006872 -0.019436 -0.026972 232 C 13 Y 0.000056 -0.036288 0.036230 0.021626 0.014291 233 C 13 Z 0.000302 -0.000089 -0.000008 -0.000313 -0.000420 234 C 13 S 0.024990 0.110957 -0.137095 -0.137063 -0.143193 235 C 13 X 0.044608 -0.020424 0.009500 -0.030174 -0.039096 236 C 13 Y 0.000519 -0.050853 0.049693 0.026949 0.014136 237 C 13 Z 0.000409 -0.000175 0.000005 -0.000489 -0.000642 238 C 13 S 0.038878 0.035490 -0.053296 -0.062054 -0.066646 239 C 13 X 0.036227 -0.030170 0.025907 -0.001214 -0.007861 240 C 13 Y -0.007118 -0.022637 0.026444 0.017182 0.011202 241 C 13 Z 0.000425 -0.000262 0.000212 -0.000106 -0.000163 242 C 13 XX 0.004466 0.003572 -0.005806 -0.008209 -0.007274 243 C 13 YY -0.004773 0.000220 0.000507 0.001910 0.001082 244 C 13 ZZ -0.000673 -0.002060 0.002630 0.003062 0.003174 245 C 13 XY -0.001388 0.008125 -0.005761 0.001184 0.002816 246 C 13 XZ 0.000078 0.000046 -0.000089 -0.000155 -0.000131 247 C 13 YZ -0.000031 0.000036 -0.000009 0.000055 0.000064 248 C 14 S 0.024596 -0.040420 -0.045927 0.011835 0.019497 249 C 14 S 0.038038 -0.062774 -0.071408 0.018441 0.030503 250 C 14 X -0.016960 -0.020520 0.002124 -0.035102 0.030455 251 C 14 Y -0.002322 -0.012983 -0.006874 -0.012342 0.014094 252 C 14 Z -0.000135 -0.000150 -0.000023 -0.000207 0.000210 253 C 14 S -0.100752 0.165717 0.188783 -0.048280 -0.083001 254 C 14 X -0.023879 -0.031235 0.002968 -0.053202 0.046376 255 C 14 Y -0.000585 -0.019773 -0.009548 -0.020338 0.022349 256 C 14 Z -0.000189 -0.000229 -0.000033 -0.000332 0.000343 257 C 14 S -0.065211 0.092954 0.096578 -0.013530 -0.040916 258 C 14 X -0.009833 -0.006438 0.015432 -0.028162 0.015250 259 C 14 Y 0.009656 -0.009597 -0.005270 -0.011600 0.006976 260 C 14 Z -0.000122 -0.000094 0.000052 -0.000123 -0.000016 261 C 14 XX -0.007336 0.000989 0.002068 -0.003287 0.002664 262 C 14 YY 0.002919 0.003157 0.001576 0.004559 -0.006385 263 C 14 ZZ 0.003210 -0.005304 -0.005716 0.001038 0.002500 264 C 14 XY 0.001522 0.006730 0.001992 0.006401 -0.005920 265 C 14 XZ -0.000069 0.000041 0.000056 -0.000041 0.000023 266 C 14 YZ 0.000026 0.000048 0.000016 0.000044 -0.000034 267 C 15 S 0.019283 0.040779 -0.045538 -0.011940 0.019409 268 C 15 S 0.029820 0.063334 -0.070805 -0.018606 0.030368 269 C 15 X 0.014406 -0.020509 -0.002248 -0.035213 -0.030351 270 C 15 Y 0.002055 -0.013069 0.006794 -0.012404 -0.014134 271 C 15 Z 0.000269 -0.000085 -0.000190 -0.000464 -0.000308 272 C 15 S -0.079046 -0.167170 0.187160 0.048696 -0.082644 273 C 15 X 0.020407 -0.031223 -0.003152 -0.053361 -0.046224 274 C 15 Y 0.000880 -0.019874 0.009405 -0.020424 -0.022373 275 C 15 Z 0.000364 -0.000151 -0.000244 -0.000690 -0.000491 276 C 15 S -0.049167 -0.093798 0.095703 0.013920 -0.040399 277 C 15 X 0.008966 -0.006295 -0.015405 -0.028295 -0.015248 278 C 15 Y -0.006580 -0.009723 0.005223 -0.011514 -0.006819 279 C 15 Z 0.000183 -0.000026 -0.000259 -0.000341 -0.000108 280 C 15 XX -0.005823 -0.000990 0.002037 0.003302 0.002678 281 C 15 YY 0.002371 -0.003176 0.001559 -0.004578 -0.006389 282 C 15 ZZ 0.002488 0.005351 -0.005667 -0.001051 0.002488 283 C 15 XY 0.001467 -0.006751 0.001946 -0.006420 -0.005907 284 C 15 XZ -0.000126 -0.000099 0.000154 0.000111 0.000012 285 C 15 YZ 0.000029 -0.000057 0.000013 -0.000063 -0.000056 286 C 16 S 0.026394 0.048543 0.040127 0.000585 -0.017910 287 C 16 S 0.040834 0.075299 0.062355 0.000914 -0.028064 288 C 16 X 0.001599 0.011297 0.010923 -0.012522 0.020861 289 C 16 Y -0.015624 0.003381 0.017211 -0.033500 0.040134 290 C 16 Z 0.000028 0.000117 0.000107 -0.000125 0.000225 291 C 16 S -0.107889 -0.199368 -0.165564 -0.002204 0.074466 292 C 16 X 0.003817 0.016745 0.016377 -0.018155 0.029669 293 C 16 Y -0.023062 0.005253 0.025574 -0.049415 0.058736 294 C 16 Z 0.000063 0.000188 0.000172 -0.000181 0.000315 295 C 16 S -0.054473 -0.088892 -0.075598 -0.003231 0.049101 296 C 16 X 0.007733 0.003493 0.003374 -0.004823 0.006557 297 C 16 Y -0.017694 -0.011290 -0.006461 -0.007846 0.015097 298 C 16 Z 0.000174 0.000041 0.000069 -0.000074 0.000080 299 C 16 XX 0.002249 -0.001924 -0.002555 0.004076 -0.005195 300 C 16 YY -0.005882 -0.003242 -0.001406 -0.003565 0.005230 301 C 16 ZZ 0.003331 0.006099 0.004951 -0.000077 -0.001948 302 C 16 XY 0.003287 -0.003160 -0.006011 0.007218 -0.006382 303 C 16 XZ -0.000026 -0.000122 -0.000113 0.000050 -0.000028 304 C 16 YZ 0.000033 -0.000014 -0.000048 0.000082 -0.000090 305 C 17 S 0.022108 -0.048902 0.039821 -0.000504 -0.017908 306 C 17 S 0.034200 -0.075856 0.061880 -0.000790 -0.028063 307 C 17 X -0.001595 0.011340 -0.010767 -0.012522 -0.020872 308 C 17 Y 0.012696 0.003348 -0.016949 -0.033531 -0.040126 309 C 17 Z 0.000210 -0.000370 0.000272 -0.000202 -0.000524 310 C 17 S -0.090373 0.200861 -0.164320 0.001858 0.074445 311 C 17 X -0.003524 0.016835 -0.016177 -0.018162 -0.029673 312 C 17 Y 0.018706 0.005241 -0.025211 -0.049460 -0.058727 313 C 17 Z 0.000263 -0.000447 0.000323 -0.000283 -0.000717 314 C 17 S -0.044906 0.089574 -0.075163 0.003174 0.049315 315 C 17 X -0.006216 0.003451 -0.003340 -0.004756 -0.006437 316 C 17 Y 0.014436 -0.011304 0.006360 -0.007876 -0.015114 317 C 17 Z -0.000037 -0.000091 0.000081 -0.000025 -0.000142 318 C 17 XX 0.001729 0.001950 -0.002534 -0.004084 -0.005197 319 C 17 YY -0.004765 0.003254 -0.001402 0.003547 0.005207 320 C 17 ZZ 0.002786 -0.006141 0.004910 0.000083 -0.001951 321 C 17 XY 0.002645 0.003166 -0.005934 -0.007235 -0.006396 322 C 17 XZ 0.000005 0.000075 -0.000069 -0.000022 0.000008 323 C 17 YZ -0.000021 0.000059 -0.000056 -0.000008 0.000031 324 C 18 S 0.038804 0.011826 -0.010611 0.037652 -0.034627 325 C 18 S 0.060002 0.018393 -0.016517 0.058766 -0.054247 326 C 18 X 0.004739 -0.029881 -0.032748 0.002004 0.029861 327 C 18 Y 0.006150 0.027964 0.028381 -0.009604 -0.004913 328 C 18 Z -0.000090 -0.000290 -0.000245 -0.000107 0.000378 329 C 18 S -0.159351 -0.048584 0.043855 -0.156849 0.145742 330 C 18 X 0.007505 -0.044445 -0.048306 0.003120 0.042948 331 C 18 Y 0.010253 0.041707 0.041896 -0.013578 -0.007411 332 C 18 Z -0.000091 -0.000417 -0.000367 -0.000122 0.000516 333 C 18 S -0.061232 -0.024675 0.020429 -0.088664 0.088771 334 C 18 X 0.001535 -0.006060 -0.007293 -0.001969 0.017925 335 C 18 Y -0.002401 0.012914 0.007257 0.002839 -0.003439 336 C 18 Z -0.000039 -0.000069 -0.000062 -0.000084 0.000250 337 C 18 XX -0.002748 0.007534 0.008631 -0.002720 -0.002446 338 C 18 YY -0.002340 -0.008678 -0.007835 0.000754 0.003067 339 C 18 ZZ 0.004866 0.001677 -0.001363 0.004468 -0.003699 340 C 18 XY 0.002691 0.002433 0.000283 0.003511 -0.003785 341 C 18 XZ -0.000067 0.000025 0.000064 -0.000070 0.000043 342 C 18 YZ 0.000035 0.000053 0.000030 0.000026 -0.000041 343 C 19 S 0.031741 -0.011828 -0.010518 -0.037703 -0.034571 344 C 19 S 0.049083 -0.018395 -0.016374 -0.058847 -0.054160 345 C 19 X -0.003502 -0.030243 0.032601 0.002104 -0.029863 346 C 19 Y -0.005388 0.028251 -0.028239 -0.009735 0.004885 347 C 19 Z -0.000275 -0.000209 0.000408 0.000297 -0.000072 348 C 19 S -0.130326 0.048587 0.043470 0.157069 0.145524 349 C 19 X -0.005587 -0.044975 0.048067 0.003232 -0.042971 350 C 19 Y -0.008896 0.042115 -0.041666 -0.013767 0.007355 351 C 19 Z -0.000363 -0.000327 0.000584 0.000391 -0.000142 352 C 19 S -0.050510 0.024890 0.020189 0.088638 0.088421 353 C 19 X -0.001322 -0.006115 0.007302 -0.001990 -0.018027 354 C 19 Y 0.001192 0.013056 -0.007212 0.002745 0.003315 355 C 19 Z 0.000024 -0.000074 0.000124 0.000041 -0.000173 356 C 19 XX -0.002132 -0.007597 0.008556 0.002738 -0.002432 357 C 19 YY -0.002020 0.008746 -0.007774 -0.000771 0.003057 358 C 19 ZZ 0.003991 -0.001680 -0.001351 -0.004470 -0.003687 359 C 19 XY 0.002259 -0.002459 0.000284 -0.003534 -0.003805 360 C 19 XZ -0.000091 -0.000134 0.000194 0.000101 -0.000044 361 C 19 YZ -0.000005 0.000051 -0.000056 -0.000035 -0.000011 362 H 20 S -0.042958 -0.013940 -0.033374 0.033287 -0.028013 363 H 20 S -0.037703 -0.013434 -0.033926 0.031029 -0.023610 364 H 20 S 0.000088 -0.001342 -0.004081 -0.000209 -0.002411 365 H 20 X -0.004772 -0.000560 -0.004006 0.004806 -0.001923 366 H 20 Y 0.006567 0.003016 0.004774 -0.003436 0.003291 367 H 20 Z 0.000100 0.000027 0.000073 -0.000078 0.000058 368 H 21 S -0.033424 0.014153 -0.033148 -0.033316 -0.027824 369 H 21 S -0.028973 0.013663 -0.033742 -0.031094 -0.023445 370 H 21 S -0.000274 0.001374 -0.004070 0.000183 -0.002401 371 H 21 X 0.003553 -0.000598 0.003994 0.004810 0.001903 372 H 21 Y -0.005045 0.003048 -0.004742 -0.003446 -0.003280 373 H 21 Z -0.000075 0.000027 -0.000067 -0.000071 -0.000051 374 CL22 S -0.005294 0.009228 0.009658 -0.006866 0.005261 375 CL22 S -0.015281 0.026633 0.027873 -0.019813 0.015180 376 CL22 S 0.032494 -0.056592 -0.059224 0.042086 -0.032187 377 CL22 S 0.055625 -0.097897 -0.102810 0.073607 -0.057217 378 CL22 S -0.091481 0.160597 0.168776 -0.120810 0.093219 379 CL22 S -0.069897 0.134466 0.142919 -0.105247 0.087567 380 CL22 X 0.004008 0.001193 -0.000690 0.005482 -0.008455 381 CL22 Y 0.002713 0.005565 0.009049 -0.010449 0.014564 382 CL22 Z 0.000046 0.000023 0.000016 0.000026 -0.000045 383 CL22 X 0.000685 0.000214 -0.000112 0.000932 -0.001477 384 CL22 Y 0.000519 0.000960 0.001582 -0.001861 0.002625 385 CL22 Z 0.000008 0.000005 0.000004 0.000004 -0.000007 386 CL22 X -0.003479 -0.001181 0.000505 -0.004816 0.007788 387 CL22 Y -0.002736 -0.004891 -0.008134 0.009699 -0.013895 388 CL22 Z -0.000042 -0.000024 -0.000020 -0.000018 0.000038 389 CL22 X -0.006192 -0.001602 0.001361 -0.009134 0.013517 390 CL22 Y -0.003639 -0.007900 -0.013460 0.015818 -0.022057 391 CL22 Z -0.000068 -0.000022 -0.000004 -0.000063 0.000084 392 CL22 X 0.000142 0.002281 0.003058 -0.003160 0.003829 393 CL22 Y 0.002111 -0.002831 -0.003852 0.004309 -0.005584 394 CL22 Z 0.000061 0.000016 0.000014 -0.000008 0.000029 395 CL22 XX 0.002392 -0.000616 -0.000809 0.001518 -0.001568 396 CL22 YY -0.002434 -0.002590 -0.003879 0.003776 -0.005359 397 CL22 ZZ 0.000881 -0.001039 -0.000712 0.000096 0.000103 398 CL22 XY -0.001207 -0.001682 -0.000686 -0.002150 0.004043 399 CL22 XZ 0.000010 -0.000003 -0.000006 0.000012 -0.000009 400 CL22 YZ -0.000018 -0.000014 -0.000009 -0.000015 0.000027 401 CL23 S -0.004044 -0.009293 0.009560 0.006889 0.005276 402 CL23 S -0.011674 -0.026820 0.027591 0.019881 0.015221 403 CL23 S 0.024826 0.056988 -0.058625 -0.042230 -0.032275 404 CL23 S 0.042476 0.098582 -0.101769 -0.073858 -0.057372 405 CL23 S -0.069916 -0.161728 0.167072 0.121228 0.093476 406 CL23 S -0.053076 -0.135387 0.141479 0.105589 0.087781 407 CL23 X -0.003287 0.001188 0.000687 0.005500 0.008484 408 CL23 Y -0.002170 0.005622 -0.008982 -0.010507 -0.014622 409 CL23 Z -0.000043 0.000017 -0.000011 0.000024 0.000034 410 CL23 X -0.000561 0.000213 0.000111 0.000935 0.001482 411 CL23 Y -0.000416 0.000969 -0.001570 -0.001871 -0.002635 412 CL23 Z -0.000007 0.000003 -0.000002 0.000003 0.000005 413 CL23 X 0.002853 -0.001177 -0.000503 -0.004832 -0.007815 414 CL23 Y 0.002194 -0.004941 0.008075 0.009752 0.013949 415 CL23 Z 0.000038 -0.000018 0.000012 -0.000016 -0.000025 416 CL23 X 0.005080 -0.001590 -0.001350 -0.009163 -0.013564 417 CL23 Y 0.002856 -0.007991 0.013364 0.015913 0.022150 418 CL23 Z 0.000067 -0.000012 0.000008 -0.000057 -0.000072 419 CL23 X -0.000107 0.002301 -0.003032 -0.003179 -0.003846 420 CL23 Y -0.001678 -0.002860 0.003819 0.004335 0.005614 421 CL23 Z -0.000042 -0.000011 0.000007 0.000019 0.000010 422 CL23 XX 0.001890 0.000620 -0.000796 -0.001518 -0.001569 423 CL23 YY -0.001968 0.002613 -0.003850 -0.003796 -0.005376 424 CL23 ZZ 0.000642 0.001040 -0.000699 -0.000091 0.000108 425 CL23 XY -0.001017 0.001688 -0.000678 0.002156 0.004055 426 CL23 XZ 0.000010 0.000006 -0.000007 -0.000009 -0.000004 427 CL23 YZ -0.000023 0.000007 -0.000003 0.000018 0.000025 428 H 24 S -0.016687 0.028469 0.032398 -0.009645 -0.015340 429 H 24 S -0.022762 0.036230 0.042040 -0.011745 -0.020834 430 H 24 S -0.003042 0.001112 0.002535 0.000329 -0.002441 431 H 24 X -0.002129 0.000679 0.002031 -0.002583 0.001098 432 H 24 Y 0.003898 -0.006525 -0.006526 0.000857 0.003630 433 H 24 Z -0.000023 0.000015 0.000022 -0.000020 0.000009 434 H 25 S -0.013023 -0.028709 0.032125 0.009759 -0.015223 435 H 25 S -0.017750 -0.036555 0.041691 0.011912 -0.020653 436 H 25 S -0.002225 -0.001144 0.002523 -0.000291 -0.002385 437 H 25 X 0.001705 0.000687 -0.002016 -0.002599 -0.001107 438 H 25 Y -0.003007 -0.006574 0.006465 0.000880 -0.003600 439 H 25 Z 0.000023 0.000015 -0.000026 -0.000028 -0.000012 440 H 26 S -0.017331 -0.031557 -0.027171 -0.004107 0.023285 441 H 26 S -0.023249 -0.039854 -0.034834 -0.004075 0.028869 442 H 26 S -0.002522 0.000505 0.000521 -0.001976 0.005105 443 H 26 X 0.004172 0.006811 0.006044 0.000430 -0.004204 444 H 26 Y -0.001448 -0.000844 0.000082 -0.002132 0.003219 445 H 26 Z 0.000063 0.000101 0.000088 0.000013 -0.000074 446 H 27 S -0.014442 0.031862 -0.027035 0.004048 0.023330 447 H 27 S -0.019317 0.040198 -0.034630 0.004010 0.028934 448 H 27 S -0.001973 -0.000515 0.000509 0.001990 0.005139 449 H 27 X -0.003450 0.006866 -0.006003 0.000418 0.004212 450 H 27 Y 0.001188 -0.000852 -0.000075 -0.002134 -0.003222 451 H 27 Z -0.000075 0.000124 -0.000112 0.000016 0.000104 452 H 28 S -0.024433 -0.008304 0.008164 -0.033780 0.038977 453 H 28 S -0.030223 -0.011830 0.010212 -0.042797 0.048361 454 H 28 S 0.000847 -0.001508 0.000099 -0.002910 0.004069 455 H 28 X 0.003694 -0.000430 -0.003040 0.005082 -0.004022 456 H 28 Y 0.004284 0.003039 0.000257 0.005091 -0.006607 457 H 28 Z 0.000040 0.000002 -0.000029 0.000062 -0.000056 458 H 29 S -0.019945 0.008296 0.008085 0.033799 0.038892 459 H 29 S -0.024824 0.011821 0.010140 0.042837 0.048256 460 H 29 S 0.000569 0.001516 0.000109 0.002900 0.004035 461 H 29 X -0.003005 -0.000449 0.003019 0.005092 0.004012 462 H 29 Y -0.003531 0.003050 -0.000252 0.005097 0.006598 463 H 29 Z -0.000037 -0.000006 0.000030 0.000045 0.000032 464 O 30 S 0.015212 -0.001568 0.007339 -0.015792 0.006261 465 O 30 S 0.024652 -0.002560 0.011944 -0.025704 0.010137 466 O 30 X 0.006172 -0.000437 -0.002297 0.006962 0.007185 467 O 30 Y 0.000707 -0.001375 0.002614 -0.005102 0.005828 468 O 30 Z -0.000034 0.000011 0.000021 -0.000055 -0.000075 469 O 30 S -0.073396 0.007494 -0.035384 0.077079 -0.030898 470 O 30 X 0.009234 -0.000819 -0.003227 0.010775 0.010108 471 O 30 Y -0.000961 -0.002180 0.003074 -0.005394 0.005668 472 O 30 Z -0.000056 0.000024 0.000024 -0.000071 -0.000122 473 O 30 S -0.058597 0.005311 -0.033544 0.069310 -0.029982 474 O 30 X 0.007414 0.000296 -0.000885 0.004895 0.008454 475 O 30 Y 0.002821 -0.001567 0.002706 -0.005481 0.006000 476 O 30 Z -0.000060 -0.000015 0.000015 -0.000040 -0.000114 477 O 30 XX 0.000736 0.000257 0.000183 -0.000674 -0.000221 478 O 30 YY -0.000998 -0.000428 0.000256 0.000135 -0.000572 479 O 30 ZZ 0.000604 -0.000076 0.000199 -0.000318 0.000053 480 O 30 XY 0.001221 0.000266 -0.000774 0.001843 0.000887 481 O 30 XZ 0.000009 -0.000002 0.000000 0.000013 0.000009 482 O 30 YZ -0.000013 -0.000003 0.000004 -0.000003 -0.000023 46 47 48 49 50 -0.6455 -0.6292 -0.6056 -0.5835 -0.5776 A A A A A 1 O 1 S -0.001604 -0.004996 -0.006119 0.022610 0.017773 2 O 1 S -0.002670 -0.008227 -0.010022 0.037174 0.029195 3 O 1 X 0.017245 0.010817 -0.018183 -0.011157 -0.007187 4 O 1 Y 0.003844 -0.000404 0.008911 -0.037651 -0.028577 5 O 1 Z -0.000064 0.000070 0.000056 -0.000058 0.000018 6 O 1 S 0.007321 0.024721 0.030418 -0.111456 -0.088023 7 O 1 X 0.025881 0.015619 -0.027115 -0.016311 -0.009969 8 O 1 Y 0.006144 -0.000199 0.012679 -0.052591 -0.038972 9 O 1 Z -0.000100 0.000116 0.000085 -0.000107 -0.000005 10 O 1 S 0.009265 0.020777 0.026844 -0.113697 -0.088224 11 O 1 X 0.015358 0.008924 -0.017162 -0.015502 -0.010473 12 O 1 Y 0.003028 0.000381 0.009480 -0.037309 -0.028937 13 O 1 Z -0.000072 0.000048 0.000042 0.000016 0.000108 14 O 1 XX 0.000185 -0.001189 0.000556 -0.000257 -0.000134 15 O 1 YY -0.000966 0.000113 -0.001600 0.005092 0.003356 16 O 1 ZZ -0.000090 -0.000101 0.000266 -0.000657 -0.000514 17 O 1 XY -0.002640 -0.002466 0.003807 0.001330 0.000864 18 O 1 XZ -0.000003 0.000012 -0.000012 -0.000002 -0.000002 19 O 1 YZ 0.000008 -0.000009 -0.000011 0.000019 0.000005 20 N 2 S -0.008651 0.017890 0.004570 0.005212 -0.001768 21 N 2 S -0.013854 0.028631 0.007311 0.008442 -0.002741 22 N 2 X -0.086480 0.063191 -0.029247 -0.012173 0.005500 23 N 2 Y 0.004264 -0.028688 -0.035591 -0.107258 0.024792 24 N 2 Z 0.000642 -0.000583 -0.000015 -0.000323 -0.000001 25 N 2 S 0.039822 -0.083034 -0.021032 -0.022727 0.009113 26 N 2 X -0.127060 0.092791 -0.043819 -0.019066 0.008611 27 N 2 Y 0.004584 -0.040501 -0.052387 -0.158033 0.034720 28 N 2 Z 0.000929 -0.000845 -0.000024 -0.000450 -0.000017 29 N 2 S 0.029581 -0.063512 -0.018530 -0.025398 -0.009760 30 N 2 X -0.078648 0.055077 -0.020163 -0.023420 0.013045 31 N 2 Y 0.003475 -0.030721 -0.031694 -0.100478 0.034114 32 N 2 Z 0.000622 -0.000532 -0.000054 -0.000295 -0.000029 33 N 2 XX -0.005884 0.004171 -0.005977 -0.003165 -0.000822 34 N 2 YY 0.005729 -0.003940 0.005645 0.004317 0.002237 35 N 2 ZZ -0.000364 0.000506 0.000297 0.000427 0.000156 36 N 2 XY 0.001075 0.003252 0.005101 0.005896 -0.000005 37 N 2 XZ -0.000174 0.000135 0.000011 0.000008 0.000034 38 N 2 YZ 0.000020 -0.000107 -0.000073 -0.000284 0.000073 39 N 3 S 0.008761 0.017879 -0.004635 -0.005305 -0.001630 40 N 3 S 0.014030 0.028614 -0.007414 -0.008586 -0.002515 41 N 3 X -0.086670 -0.062685 -0.028953 -0.012252 -0.005466 42 N 3 Y 0.004361 0.028644 -0.035829 -0.107714 -0.021782 43 N 3 Z 0.000725 0.000581 0.000033 -0.000038 0.000189 44 N 3 S -0.040341 -0.082999 0.021333 0.023195 0.008533 45 N 3 X -0.127347 -0.092058 -0.043393 -0.019184 -0.008526 46 N 3 Y 0.004728 0.040454 -0.052725 -0.158677 -0.030288 47 N 3 Z 0.001055 0.000846 0.000042 -0.000032 0.000298 48 N 3 S -0.029867 -0.063384 0.018781 0.025297 -0.010636 49 N 3 X -0.078865 -0.054681 -0.019905 -0.023608 -0.012607 50 N 3 Y 0.003642 0.030745 -0.031927 -0.101214 -0.031371 51 N 3 Z 0.000712 0.000507 -0.000002 0.000103 0.000297 52 N 3 XX 0.005890 0.004126 0.005963 0.003161 -0.000869 53 N 3 YY -0.005736 -0.003900 -0.005630 -0.004273 0.002332 54 N 3 ZZ 0.000366 0.000499 -0.000296 -0.000412 0.000175 55 N 3 XY -0.001075 0.003236 -0.005116 -0.005877 0.000170 56 N 3 XZ 0.000131 0.000103 -0.000018 -0.000028 0.000012 57 N 3 YZ -0.000004 -0.000085 0.000065 0.000265 0.000067 58 C 4 S -0.004801 -0.013768 -0.031942 -0.016427 0.006997 59 C 4 S -0.007772 -0.021422 -0.050402 -0.025905 0.011315 60 C 4 X -0.011276 -0.009002 0.035104 0.002283 0.045091 61 C 4 Y 0.041489 -0.024369 -0.004310 0.075263 -0.018651 62 C 4 Z -0.000005 0.000118 -0.000653 -0.000466 -0.000399 63 C 4 S 0.020133 0.058347 0.142029 0.075293 -0.028483 64 C 4 X -0.011418 -0.009894 0.054330 -0.001772 0.065359 65 C 4 Y 0.062122 -0.036390 -0.005251 0.108601 -0.027365 66 C 4 Z -0.000086 0.000155 -0.001036 -0.000684 -0.000552 67 C 4 S 0.034902 0.038671 0.111805 -0.017487 -0.025119 68 C 4 X -0.031434 -0.000788 0.007018 0.067889 0.016495 69 C 4 Y 0.011861 -0.023829 -0.011043 0.039822 0.017023 70 C 4 Z 0.000319 0.000038 -0.000181 -0.000708 -0.000342 71 C 4 XX -0.009010 0.007704 -0.004795 -0.000789 0.003123 72 C 4 YY 0.004979 -0.006093 0.006248 0.003917 -0.000973 73 C 4 ZZ -0.001034 -0.000742 -0.002905 -0.003236 0.001964 74 C 4 XY -0.006510 0.001214 -0.002889 0.005646 -0.010032 75 C 4 XZ 0.000090 -0.000108 0.000012 -0.000043 -0.000025 76 C 4 YZ 0.000010 0.000035 -0.000009 -0.000112 0.000100 77 C 5 S 0.004712 -0.013803 0.032005 0.016584 0.006651 78 C 5 S 0.007631 -0.021478 0.050500 0.026159 0.010772 79 C 5 X -0.011177 0.009029 0.035108 0.001378 -0.045022 80 C 5 Y 0.041631 0.024209 -0.004339 0.075531 0.016475 81 C 5 Z 0.000021 -0.000089 -0.000748 -0.000425 0.000549 82 C 5 S -0.019756 0.058487 -0.142301 -0.075921 -0.026866 83 C 5 X -0.011288 0.009913 0.054347 -0.003092 -0.065110 84 C 5 Y 0.062330 0.036152 -0.005301 0.108974 0.024222 85 C 5 Z -0.000046 -0.000099 -0.001185 -0.000587 0.000798 86 C 5 S -0.034623 0.039085 -0.111951 0.016961 -0.026139 87 C 5 X -0.031430 0.001049 0.007017 0.067529 -0.018394 88 C 5 Y 0.012064 0.023856 -0.011113 0.039345 -0.018308 89 C 5 Z 0.000319 -0.000011 -0.000260 -0.001031 0.000356 90 C 5 XX 0.009051 0.007666 0.004770 0.000844 0.003156 91 C 5 YY -0.005015 -0.006076 -0.006225 -0.003914 -0.000897 92 C 5 ZZ 0.001028 -0.000750 0.002907 0.003280 0.001887 93 C 5 XY 0.006509 0.001176 0.002858 -0.005833 -0.009840 94 C 5 XZ -0.000123 -0.000128 0.000034 0.000035 -0.000032 95 C 5 YZ 0.000009 0.000055 -0.000006 0.000127 0.000102 96 C 6 S -0.025004 0.027575 0.024161 0.002073 0.012134 97 C 6 S -0.039182 0.043243 0.037992 0.003208 0.019237 98 C 6 X 0.034794 -0.024888 0.023775 0.023232 -0.025191 99 C 6 Y -0.036765 0.044321 -0.010080 0.057341 -0.064481 100 C 6 Z 0.000306 -0.000271 0.000106 0.000086 -0.000159 101 C 6 S 0.107903 -0.120472 -0.105979 -0.009475 -0.053199 102 C 6 X 0.047190 -0.032798 0.036056 0.034043 -0.035195 103 C 6 Y -0.055615 0.066371 -0.013328 0.083963 -0.093506 104 C 6 Z 0.000388 -0.000359 0.000182 0.000078 -0.000173 105 C 6 S 0.033288 -0.037604 -0.056566 -0.002552 -0.011880 106 C 6 X 0.003672 -0.005516 0.018362 0.014158 0.001171 107 C 6 Y -0.009779 0.025842 -0.011947 0.068738 -0.071866 108 C 6 Z 0.000150 -0.000038 0.000140 0.000207 -0.000121 109 C 6 XX 0.005110 -0.006820 0.003156 -0.005597 0.007542 110 C 6 YY -0.002748 0.004106 -0.005342 0.005797 -0.007896 111 C 6 ZZ -0.001882 0.001610 0.001608 -0.000666 0.001349 112 C 6 XY 0.004014 -0.001797 0.004766 -0.006587 0.008332 113 C 6 XZ 0.000111 -0.000100 0.000028 0.000024 -0.000006 114 C 6 YZ -0.000045 0.000075 -0.000005 0.000104 -0.000098 115 C 7 S 0.025074 0.027367 -0.024181 -0.001769 0.012172 116 C 7 S 0.039292 0.042917 -0.038026 -0.002728 0.019295 117 C 7 X 0.034859 0.024670 0.023807 0.023870 0.024797 118 C 7 Y -0.037121 -0.044265 -0.010036 0.059077 0.063258 119 C 7 Z 0.000380 0.000315 0.000305 0.000140 0.000162 120 C 7 S -0.108231 -0.119583 0.106063 0.008132 -0.053388 121 C 7 X 0.047302 0.032538 0.036080 0.034915 0.034601 122 C 7 Y -0.056137 -0.066257 -0.013281 0.086451 0.091686 123 C 7 Z 0.000500 0.000428 0.000471 0.000159 0.000193 124 C 7 S -0.033319 -0.037427 0.056763 0.002598 -0.011569 125 C 7 X 0.003846 0.005786 0.018288 0.013840 -0.001779 126 C 7 Y -0.010091 -0.025940 -0.011991 0.070464 0.070283 127 C 7 Z 0.000134 0.000061 0.000288 0.000128 0.000084 128 C 7 XX -0.005165 -0.006800 -0.003188 0.005774 0.007415 129 C 7 YY 0.002784 0.004105 0.005352 -0.006011 -0.007776 130 C 7 ZZ 0.001878 0.001589 -0.001609 0.000697 0.001327 131 C 7 XY -0.004044 -0.001797 -0.004740 0.006803 0.008160 132 C 7 XZ -0.000116 -0.000138 0.000058 0.000030 0.000017 133 C 7 YZ -0.000029 -0.000013 -0.000028 0.000040 0.000061 134 C 8 S 0.034411 -0.036262 0.010694 -0.009360 0.018721 135 C 8 S 0.054027 -0.056925 0.016957 -0.014454 0.029547 136 C 8 X 0.036347 -0.005242 0.029222 0.030784 -0.025540 137 C 8 Y -0.001155 0.012818 0.048924 -0.042889 0.054018 138 C 8 Z 0.000212 -0.000119 0.000262 -0.000101 0.000123 139 C 8 S -0.152369 0.160375 -0.049153 0.042462 -0.083157 140 C 8 X 0.056156 -0.011184 0.043110 0.043086 -0.034660 141 C 8 Y -0.003793 0.020237 0.069888 -0.060446 0.076273 142 C 8 Z 0.000367 -0.000226 0.000398 -0.000148 0.000171 143 C 8 S -0.076934 0.081771 -0.034476 0.013849 -0.057586 144 C 8 X -0.000601 0.005429 0.014262 0.017936 -0.023381 145 C 8 Y 0.003199 0.012886 0.030211 0.003698 0.015783 146 C 8 Z -0.000104 0.000117 0.000084 -0.000001 -0.000047 147 C 8 XX -0.004750 0.001666 -0.001716 0.004255 -0.003399 148 C 8 YY 0.000607 0.002481 0.001827 -0.000208 0.002623 149 C 8 ZZ 0.004570 -0.003912 0.001319 -0.000041 0.001320 150 C 8 XY -0.003506 0.006812 0.008418 0.007864 0.004460 151 C 8 XZ -0.000067 0.000056 -0.000005 0.000041 -0.000006 152 C 8 YZ -0.000044 0.000048 -0.000024 0.000017 -0.000015 153 C 9 S -0.034641 -0.036124 -0.010629 0.009822 0.018464 154 C 9 S -0.054388 -0.056709 -0.016854 0.015185 0.029152 155 C 9 X 0.036233 0.004989 0.029115 0.031346 0.024963 156 C 9 Y -0.001215 -0.012716 0.048900 -0.044413 -0.053069 157 C 9 Z 0.000179 0.000078 0.000114 0.000176 0.000217 158 C 9 S 0.153377 0.159743 0.048866 -0.044487 -0.081955 159 C 9 X 0.056060 0.010828 0.042976 0.043874 0.033881 160 C 9 Y -0.003885 -0.020070 0.069834 -0.062575 -0.074917 161 C 9 Z 0.000364 0.000203 0.000192 0.000282 0.000344 162 C 9 S 0.077428 0.081527 0.034234 -0.015460 -0.057394 163 C 9 X -0.000744 -0.005644 0.014340 0.018795 0.023334 164 C 9 Y 0.003026 -0.012952 0.030165 0.003245 -0.015770 165 C 9 Z -0.000069 -0.000020 0.000033 -0.000056 0.000032 166 C 9 XX 0.004744 0.001628 0.001696 -0.004342 -0.003275 167 C 9 YY -0.000568 0.002501 -0.001808 0.000291 0.002632 168 C 9 ZZ -0.004589 -0.003895 -0.001304 0.000087 0.001325 169 C 9 XY 0.003524 0.006774 -0.008427 -0.007718 0.004707 170 C 9 XZ 0.000026 0.000033 -0.000009 -0.000069 -0.000046 171 C 9 YZ 0.000013 0.000021 -0.000039 0.000038 0.000073 172 C 10 S -0.003685 0.005519 -0.009469 0.036350 -0.035525 173 C 10 S -0.005956 0.008639 -0.014865 0.057217 -0.055950 174 C 10 X 0.033228 -0.039299 -0.052714 -0.015413 0.008701 175 C 10 Y -0.004430 -0.004790 0.011487 -0.017100 0.025564 176 C 10 Z -0.000127 0.000039 0.000302 -0.000271 0.000139 177 C 10 S 0.017544 -0.025111 0.043363 -0.168558 0.163923 178 C 10 X 0.051086 -0.059086 -0.080085 -0.022156 0.012959 179 C 10 Y -0.006859 -0.006009 0.016824 -0.023002 0.032947 180 C 10 Z -0.000175 0.000032 0.000452 -0.000384 0.000139 181 C 10 S 0.018144 -0.024156 0.022656 -0.102301 0.103471 182 C 10 X 0.021506 -0.016083 -0.027750 0.013377 -0.019690 183 C 10 Y 0.005148 -0.008267 0.014267 -0.038952 0.040075 184 C 10 Z -0.000141 -0.000042 0.000144 -0.000562 0.000482 185 C 10 XX 0.000356 -0.004067 0.001642 -0.007747 0.002898 186 C 10 YY -0.002727 0.003611 -0.001024 0.004869 -0.000852 187 C 10 ZZ 0.000212 -0.000319 -0.000302 0.000961 -0.001146 188 C 10 XY -0.000334 -0.002380 -0.008435 -0.000763 -0.001669 189 C 10 XZ 0.000073 -0.000035 -0.000029 0.000084 -0.000031 190 C 10 YZ 0.000014 0.000024 0.000037 -0.000003 0.000007 191 C 11 S 0.003743 0.005503 0.009439 -0.037126 -0.034526 192 C 11 S 0.006049 0.008615 0.014817 -0.058440 -0.054379 193 C 11 X 0.033474 0.039204 -0.052823 -0.015832 -0.008650 194 C 11 Y -0.004402 0.004781 0.011441 -0.017658 -0.025119 195 C 11 Z -0.000014 0.000048 0.000216 -0.000419 -0.000220 196 C 11 S -0.017801 -0.025029 -0.043226 0.172128 0.159267 197 C 11 X 0.051431 0.058920 -0.080252 -0.022737 -0.012874 198 C 11 Y -0.006845 0.005978 0.016783 -0.023690 -0.032324 199 C 11 Z -0.000027 0.000103 0.000314 -0.000620 -0.000263 200 C 11 S -0.018401 -0.024117 -0.022556 0.104500 0.100655 201 C 11 X 0.021570 0.015950 -0.027793 0.013700 0.019252 202 C 11 Y 0.005255 0.008279 0.014291 -0.039837 -0.039056 203 C 11 Z -0.000007 0.000111 0.000045 -0.000301 -0.000291 204 C 11 XX -0.000380 -0.004068 -0.001638 0.007823 0.002694 205 C 11 YY 0.002766 0.003630 0.001014 -0.004915 -0.000740 206 C 11 ZZ -0.000210 -0.000315 0.000299 -0.000985 -0.001124 207 C 11 XY 0.000330 -0.002377 0.008464 0.000732 -0.001660 208 C 11 XZ -0.000144 -0.000115 0.000110 -0.000043 0.000004 209 C 11 YZ -0.000009 -0.000008 -0.000043 0.000035 0.000030 210 C 12 S -0.011772 0.006380 -0.027686 0.002581 -0.017638 211 C 12 S -0.018449 0.009988 -0.043475 0.003891 -0.027546 212 C 12 X -0.061428 0.065739 0.034635 -0.008476 0.041869 213 C 12 Y -0.016565 0.022984 0.016606 0.014677 -0.008714 214 C 12 Z -0.000691 0.000737 0.000369 -0.000144 0.000502 215 C 12 S 0.051457 -0.027945 0.123920 -0.012065 0.080574 216 C 12 X -0.086292 0.091824 0.051748 -0.014178 0.064064 217 C 12 Y -0.026606 0.034390 0.014700 0.024372 -0.022251 218 C 12 Z -0.000981 0.001041 0.000527 -0.000235 0.000753 219 C 12 S 0.050359 -0.032118 0.084483 -0.017335 0.052826 220 C 12 X -0.060064 0.059556 0.035329 -0.015414 0.053787 221 C 12 Y -0.004488 0.009165 0.023449 -0.006512 0.013203 222 C 12 Z -0.000722 0.000652 0.000424 -0.000267 0.000750 223 C 12 XX 0.004762 -0.003257 0.002623 -0.002574 0.003863 224 C 12 YY -0.002285 0.002014 0.001831 0.000983 0.000254 225 C 12 ZZ -0.001515 0.000735 -0.002006 -0.000373 -0.000313 226 C 12 XY -0.002112 0.001721 0.003265 -0.006099 0.008673 227 C 12 XZ 0.000102 -0.000062 0.000061 -0.000012 0.000029 228 C 12 YZ -0.000024 0.000022 0.000049 -0.000066 0.000107 229 C 13 S 0.011869 0.006405 0.027752 -0.003038 -0.017613 230 C 13 S 0.018600 0.010028 0.043576 -0.004605 -0.027510 231 C 13 X -0.061578 -0.065219 0.034655 -0.009515 -0.041775 232 C 13 Y -0.016609 -0.022807 0.016580 0.014870 0.008417 233 C 13 Z -0.000628 -0.000612 0.000163 -0.000147 -0.000333 234 C 13 S -0.051883 -0.028069 -0.124235 0.014171 0.080486 235 C 13 X -0.086527 -0.091124 0.051802 -0.015762 -0.063897 236 C 13 Y -0.026708 -0.034169 0.014671 0.024907 0.021769 237 C 13 Z -0.000889 -0.000854 0.000229 -0.000240 -0.000498 238 C 13 S -0.050672 -0.031824 -0.084869 0.018126 0.051995 239 C 13 X -0.060100 -0.058897 0.035306 -0.016886 -0.053700 240 C 13 Y -0.004436 -0.009131 0.023516 -0.006588 -0.012802 241 C 13 Z -0.000754 -0.000657 0.000208 -0.000176 -0.000522 242 C 13 XX -0.004773 -0.003234 -0.002626 0.002682 0.003816 243 C 13 YY 0.002287 0.001996 -0.001840 -0.000985 0.000270 244 C 13 ZZ 0.001522 0.000732 0.002004 0.000369 -0.000312 245 C 13 XY 0.002099 0.001686 -0.003248 0.006324 0.008532 246 C 13 XZ -0.000129 -0.000110 0.000042 0.000009 -0.000047 247 C 13 YZ 0.000021 0.000000 0.000005 0.000083 0.000089 248 C 14 S -0.017233 0.003210 -0.033954 0.005077 -0.028181 249 C 14 S -0.027017 0.005043 -0.053500 0.008096 -0.044577 250 C 14 X 0.037770 -0.050244 -0.023735 0.020637 -0.021693 251 C 14 Y 0.016282 -0.024963 0.008792 -0.026955 0.048546 252 C 14 Z 0.000202 -0.000307 -0.000185 0.000051 -0.000123 253 C 14 S 0.072684 -0.013814 0.143866 -0.021473 0.119210 254 C 14 X 0.052350 -0.070299 -0.032957 0.029942 -0.029149 255 C 14 Y 0.021717 -0.033564 0.013314 -0.034046 0.067119 256 C 14 Z 0.000276 -0.000433 -0.000261 0.000065 -0.000161 257 C 14 S 0.041315 -0.004651 0.095740 -0.032613 0.106336 258 C 14 X 0.019670 -0.020674 -0.015399 0.025407 -0.025101 259 C 14 Y 0.006063 -0.013567 0.000870 -0.010751 0.015278 260 C 14 Z 0.000198 -0.000213 -0.000072 0.000077 -0.000080 261 C 14 XX 0.002496 -0.004669 -0.001676 -0.001991 0.001276 262 C 14 YY -0.000549 0.003601 0.002083 0.001673 -0.002543 263 C 14 ZZ -0.002024 0.000343 -0.003660 0.000652 -0.002733 264 C 14 XY -0.003257 0.004300 0.000487 -0.002451 -0.000240 265 C 14 XZ 0.000018 -0.000025 -0.000011 -0.000012 0.000013 266 C 14 YZ -0.000025 0.000034 -0.000013 0.000003 -0.000027 267 C 15 S 0.017247 0.003210 0.033859 -0.005869 -0.028106 268 C 15 S 0.027041 0.005044 0.053353 -0.009348 -0.044458 269 C 15 X 0.038138 0.050090 -0.023771 0.021356 0.021329 270 C 15 Y 0.016482 0.024986 0.008721 -0.028169 -0.048048 271 C 15 Z 0.000547 0.000680 -0.000205 0.000208 0.000177 272 C 15 S -0.072741 -0.013810 -0.143458 0.024807 0.118868 273 C 15 X 0.052866 0.070081 -0.033002 0.030916 0.028602 274 C 15 Y 0.021995 0.033585 0.013239 -0.035707 -0.066504 275 C 15 Z 0.000749 0.000949 -0.000269 0.000298 0.000213 276 C 15 S -0.041343 -0.004855 -0.095354 0.035974 0.106213 277 C 15 X 0.019742 0.020549 -0.015440 0.026019 0.024519 278 C 15 Y 0.006159 0.013472 0.000909 -0.010882 -0.014836 279 C 15 Z 0.000311 0.000298 -0.000158 0.000335 0.000330 280 C 15 XX -0.002533 -0.004673 0.001684 0.002010 0.001223 281 C 15 YY 0.000589 0.003615 -0.002078 -0.001722 -0.002515 282 C 15 ZZ 0.002024 0.000344 0.003649 -0.000734 -0.002723 283 C 15 XY 0.003302 0.004298 -0.000495 0.002462 -0.000291 284 C 15 XZ -0.000126 -0.000120 -0.000052 -0.000001 0.000063 285 C 15 YZ 0.000024 0.000032 -0.000001 0.000050 0.000023 286 C 16 S 0.033740 -0.029596 -0.001188 0.009074 -0.009942 287 C 16 S 0.053014 -0.046582 -0.001858 0.014331 -0.015716 288 C 16 X -0.014762 0.009628 -0.017368 -0.020786 0.014777 289 C 16 Y 0.011912 -0.029663 -0.065422 0.005215 -0.052639 290 C 16 Z -0.000215 0.000177 -0.000137 -0.000289 0.000275 291 C 16 S -0.142249 0.125289 0.005717 -0.038139 0.042146 292 C 16 X -0.020042 0.012999 -0.024775 -0.029155 0.020216 293 C 16 Y 0.016066 -0.041203 -0.092381 0.005972 -0.073160 294 C 16 Z -0.000279 0.000229 -0.000190 -0.000405 0.000384 295 C 16 S -0.085404 0.074636 -0.012546 -0.025428 0.025047 296 C 16 X 0.001390 -0.002946 -0.002133 -0.016363 0.015505 297 C 16 Y -0.003243 -0.008013 -0.023279 -0.007536 -0.008807 298 C 16 Z 0.000041 -0.000020 -0.000013 -0.000190 0.000182 299 C 16 XX 0.001699 0.000221 0.003782 0.001777 -0.000119 300 C 16 YY -0.002888 0.000847 -0.003703 -0.000285 -0.001877 301 C 16 ZZ 0.003773 -0.003395 -0.000005 0.000559 -0.000464 302 C 16 XY -0.001521 0.002964 0.006526 -0.000204 0.004324 303 C 16 XZ -0.000045 0.000060 0.000044 0.000004 0.000015 304 C 16 YZ 0.000004 0.000017 0.000091 0.000004 0.000058 305 C 17 S -0.033855 -0.029409 0.001224 -0.009366 -0.009809 306 C 17 S -0.053194 -0.046287 0.001913 -0.014793 -0.015505 307 C 17 X -0.014871 -0.009651 -0.017302 -0.021196 -0.014468 308 C 17 Y 0.011916 0.029372 -0.065441 0.006575 0.052637 309 C 17 Z -0.000565 -0.000422 -0.000332 -0.000384 -0.000199 310 C 17 S 0.142740 0.124512 -0.005888 0.039361 0.041581 311 C 17 X -0.020154 -0.013000 -0.024699 -0.029692 -0.019743 312 C 17 Y 0.016079 0.040812 -0.092446 0.007865 0.073225 313 C 17 Z -0.000771 -0.000578 -0.000482 -0.000510 -0.000229 314 C 17 S 0.085784 0.074096 0.012455 0.026641 0.025199 315 C 17 X 0.001394 0.002808 -0.002046 -0.016491 -0.014959 316 C 17 Y -0.003126 0.008098 -0.023347 -0.007339 0.009002 317 C 17 Z -0.000014 0.000017 -0.000087 -0.000284 -0.000219 318 C 17 XX -0.001687 0.000238 -0.003798 -0.001773 -0.000064 319 C 17 YY 0.002876 0.000827 0.003693 0.000223 -0.001895 320 C 17 ZZ -0.003782 -0.003367 0.000003 -0.000580 -0.000460 321 C 17 XY 0.001514 0.002932 -0.006557 0.000318 0.004353 322 C 17 XZ 0.000055 0.000063 -0.000019 0.000054 0.000070 323 C 17 YZ 0.000018 -0.000016 0.000096 0.000002 -0.000080 324 C 18 S -0.015836 0.028765 0.030963 -0.001775 0.016865 325 C 18 S -0.024912 0.045275 0.048815 -0.002771 0.026618 326 C 18 X -0.029246 0.011641 -0.045755 -0.017243 -0.016834 327 C 18 Y 0.031452 -0.032386 0.007129 -0.007341 0.023367 328 C 18 Z -0.000228 0.000035 -0.000495 -0.000181 -0.000169 329 C 18 S 0.066567 -0.121929 -0.132200 0.007439 -0.072363 330 C 18 X -0.041276 0.016225 -0.064089 -0.023955 -0.022948 331 C 18 Y 0.044405 -0.045396 0.009478 -0.010159 0.032004 332 C 18 Z -0.000328 0.000064 -0.000675 -0.000267 -0.000214 333 C 18 S 0.051570 -0.092336 -0.094530 0.002480 -0.058311 334 C 18 X -0.019697 0.012759 -0.028845 -0.005851 -0.014792 335 C 18 Y 0.009861 -0.013223 0.008653 -0.013186 0.029255 336 C 18 Z -0.000204 0.000110 -0.000320 -0.000049 -0.000171 337 C 18 XX 0.004577 -0.002675 0.002424 0.001270 0.000431 338 C 18 YY -0.003852 0.002148 -0.002555 -0.000072 -0.001812 339 C 18 ZZ -0.002149 0.003261 0.003232 -0.000665 0.002229 340 C 18 XY -0.000177 0.001018 0.000401 0.003141 -0.004296 341 C 18 XZ 0.000042 -0.000051 -0.000051 0.000007 -0.000030 342 C 18 YZ 0.000031 -0.000024 0.000013 0.000024 -0.000019 343 C 19 S 0.015989 0.028623 -0.030970 0.002292 0.016903 344 C 19 S 0.025153 0.045052 -0.048826 0.003587 0.026680 345 C 19 X -0.029399 -0.011656 -0.045682 -0.016807 0.017215 346 C 19 Y 0.031662 0.032295 0.007084 -0.007873 -0.023241 347 C 19 Z -0.000421 -0.000306 -0.000271 -0.000269 -0.000019 348 C 19 S -0.067209 -0.121335 0.132241 -0.009631 -0.072518 349 C 19 X -0.041459 -0.016206 -0.063989 -0.023367 0.023452 350 C 19 Y 0.044694 0.045275 0.009377 -0.010902 -0.031812 351 C 19 Z -0.000588 -0.000419 -0.000392 -0.000382 -0.000037 352 C 19 S -0.052065 -0.091746 0.094476 -0.004667 -0.058934 353 C 19 X -0.019871 -0.012740 -0.028841 -0.005644 0.014790 354 C 19 Y 0.009990 0.013342 0.008581 -0.014082 -0.029195 355 C 19 Z -0.000407 -0.000328 -0.000231 -0.000147 -0.000031 356 C 19 XX -0.004572 -0.002645 -0.002394 -0.001253 0.000443 357 C 19 YY 0.003850 0.002124 0.002538 0.000025 -0.001801 358 C 19 ZZ 0.002166 0.003239 -0.003231 0.000737 0.002228 359 C 19 XY 0.000185 0.001024 -0.000415 -0.003255 -0.004238 360 C 19 XZ -0.000146 -0.000097 -0.000084 -0.000066 0.000008 361 C 19 YZ 0.000031 0.000026 0.000059 -0.000070 -0.000149 362 H 20 S 0.046535 -0.059630 -0.013840 -0.065865 0.013152 363 H 20 S 0.048630 -0.063188 -0.014690 -0.076739 0.015954 364 H 20 S 0.008836 -0.012285 -0.001068 -0.027808 -0.003029 365 H 20 X 0.001637 -0.004793 -0.002838 -0.008567 0.003025 366 H 20 Y -0.007566 0.008192 -0.000189 0.004010 -0.001084 367 H 20 Z -0.000093 0.000133 0.000020 0.000157 -0.000048 368 H 21 S -0.046762 -0.059346 0.014147 0.066102 0.011149 369 H 21 S -0.048902 -0.062922 0.015040 0.077058 0.013598 370 H 21 S -0.008874 -0.012220 0.001149 0.027733 -0.003898 371 H 21 X 0.001681 0.004804 -0.002858 -0.008631 -0.002782 372 H 21 Y -0.007607 -0.008158 -0.000150 0.004039 0.000948 373 H 21 Z -0.000082 -0.000122 0.000023 0.000150 0.000052 374 CL22 S -0.001967 0.001175 -0.004632 0.002335 -0.005313 375 CL22 S -0.005673 0.003385 -0.013356 0.006727 -0.015311 376 CL22 S 0.012004 -0.007135 0.028236 -0.014155 0.032269 377 CL22 S 0.021640 -0.013122 0.051545 -0.026461 0.059998 378 CL22 S -0.035371 0.021140 -0.083324 0.042776 -0.096601 379 CL22 S -0.031445 0.019484 -0.086657 0.044086 -0.105099 380 CL22 X 0.015405 -0.016614 0.001458 -0.005983 0.006803 381 CL22 Y -0.002936 0.000025 -0.029811 0.014876 -0.039677 382 CL22 Z 0.000143 -0.000163 -0.000088 0.000023 -0.000109 383 CL22 X 0.002636 -0.002839 0.000338 -0.001037 0.001242 384 CL22 Y -0.000556 0.000049 -0.005290 0.002640 -0.007031 385 CL22 Z 0.000024 -0.000028 -0.000015 0.000004 -0.000019 386 CL22 X -0.014041 0.015209 -0.001790 0.005539 -0.006651 387 CL22 Y 0.002900 -0.000213 0.028570 -0.014268 0.038248 388 CL22 Z -0.000130 0.000148 0.000082 -0.000025 0.000105 389 CL22 X -0.025704 0.027941 -0.001177 0.010747 -0.011057 390 CL22 Y 0.004656 0.000129 0.046823 -0.023510 0.062509 391 CL22 Z -0.000239 0.000277 0.000141 -0.000019 0.000162 392 CL22 X -0.002946 0.002964 -0.003447 0.001597 -0.004750 393 CL22 Y 0.002976 -0.001652 0.012245 -0.007914 0.017961 394 CL22 Z -0.000003 0.000016 0.000018 -0.000043 0.000042 395 CL22 XX 0.004116 -0.004633 -0.001830 -0.001305 -0.000117 396 CL22 YY -0.000730 0.002024 0.012223 -0.005242 0.014837 397 CL22 ZZ -0.000101 -0.000100 -0.000787 0.000357 -0.001104 398 CL22 XY -0.006447 0.006771 -0.001300 0.002193 -0.002769 399 CL22 XZ 0.000024 -0.000026 -0.000015 -0.000004 -0.000005 400 CL22 YZ -0.000066 0.000075 0.000040 -0.000015 0.000054 401 CL23 S 0.001985 0.001179 0.004646 -0.002472 -0.005273 402 CL23 S 0.005724 0.003398 0.013398 -0.007121 -0.015197 403 CL23 S -0.012113 -0.007163 -0.028325 0.014984 0.032030 404 CL23 S -0.021837 -0.013175 -0.051705 0.028004 0.059550 405 CL23 S 0.035690 0.021220 0.083586 -0.045254 -0.095871 406 CL23 S 0.031758 0.019618 0.086925 -0.046840 -0.104439 407 CL23 X 0.015482 0.016529 0.001487 -0.006156 -0.006685 408 CL23 Y -0.002994 -0.000085 -0.029919 0.015856 0.039450 409 CL23 Z 0.000120 0.000131 -0.000092 0.000039 0.000120 410 CL23 X 0.002649 0.002824 0.000343 -0.001069 -0.001222 411 CL23 Y -0.000566 -0.000059 -0.005309 0.002814 0.006991 412 CL23 Z 0.000020 0.000022 -0.000016 0.000006 0.000020 413 CL23 X -0.014112 -0.015133 -0.001818 0.005709 0.006544 414 CL23 Y 0.002956 0.000271 0.028675 -0.015214 -0.038033 415 CL23 Z -0.000107 -0.000120 0.000086 -0.000033 -0.000110 416 CL23 X -0.025833 -0.027798 -0.001223 0.011026 0.010834 417 CL23 Y 0.004743 -0.000043 0.046993 -0.025038 -0.062137 418 CL23 Z -0.000206 -0.000221 0.000146 -0.000069 -0.000203 419 CL23 X -0.002972 -0.002961 -0.003463 0.001713 0.004731 420 CL23 Y 0.003001 0.001654 0.012296 -0.008329 -0.017805 421 CL23 Z 0.000037 0.000014 0.000044 -0.000032 -0.000033 422 CL23 XX -0.004134 -0.004608 0.001832 0.001309 -0.000145 423 CL23 YY 0.000714 0.001985 -0.012256 0.005614 0.014756 424 CL23 ZZ 0.000102 -0.000102 0.000793 -0.000380 -0.001098 425 CL23 XY 0.006476 0.006733 0.001313 -0.002262 -0.002724 426 CL23 XZ -0.000014 -0.000014 0.000015 0.000001 -0.000007 427 CL23 YZ 0.000055 0.000060 -0.000041 0.000026 0.000061 428 H 24 S 0.017653 -0.007720 0.043044 -0.026641 0.063708 429 H 24 S 0.023674 -0.009919 0.057266 -0.035252 0.084972 430 H 24 S 0.004850 -0.002785 0.009291 -0.007695 0.020752 431 H 24 X 0.002872 -0.003082 0.001532 -0.000416 0.003196 432 H 24 Y -0.002483 0.000604 -0.007257 0.004906 -0.010167 433 H 24 Z 0.000020 -0.000021 0.000020 -0.000022 0.000045 434 H 25 S -0.017733 -0.007784 -0.042932 0.028344 0.063249 435 H 25 S -0.023769 -0.010012 -0.057110 0.037558 0.084401 436 H 25 S -0.004864 -0.002804 -0.009244 0.008275 0.020661 437 H 25 X 0.002899 0.003083 0.001519 -0.000490 -0.003190 438 H 25 Y -0.002491 -0.000620 -0.007239 0.005184 0.010083 439 H 25 Z 0.000037 0.000043 0.000017 -0.000015 -0.000042 440 H 26 S -0.040349 0.036386 -0.002409 -0.022575 0.025211 441 H 26 S -0.054035 0.049305 -0.002739 -0.029122 0.032809 442 H 26 S -0.009164 0.009085 -0.003627 -0.003337 0.002511 443 H 26 X 0.008030 -0.007153 -0.000170 0.003779 -0.004592 444 H 26 Y -0.000937 -0.000215 -0.003857 -0.000477 -0.002134 445 H 26 Z 0.000127 -0.000112 0.000007 0.000060 -0.000067 446 H 27 S 0.040573 0.036243 0.002346 0.023296 0.024900 447 H 27 S 0.054311 0.049067 0.002676 0.030089 0.032426 448 H 27 S 0.009216 0.009030 0.003633 0.003467 0.002525 449 H 27 X 0.008065 0.007113 -0.000175 0.003908 0.004534 450 H 27 Y -0.000943 0.000208 -0.003860 -0.000424 0.002148 451 H 27 Z 0.000188 0.000163 0.000006 0.000101 0.000117 452 H 28 S 0.016707 -0.036451 -0.045026 -0.009333 -0.012398 453 H 28 S 0.023248 -0.048121 -0.058627 -0.010917 -0.018456 454 H 28 S 0.004230 -0.007708 -0.009491 -0.001519 -0.004927 455 H 28 X -0.003929 0.005656 0.003609 0.000819 0.000179 456 H 28 Y -0.001051 0.004087 0.007086 0.001695 0.002129 457 H 28 Z -0.000044 0.000070 0.000054 0.000012 0.000006 458 H 29 S -0.016870 -0.036245 0.044968 0.008897 -0.012637 459 H 29 S -0.023470 -0.047848 0.058570 0.010266 -0.018780 460 H 29 S -0.004264 -0.007647 0.009477 0.001324 -0.005017 461 H 29 X -0.003956 -0.005625 0.003603 0.000799 -0.000199 462 H 29 Y -0.001072 -0.004067 0.007080 0.001625 -0.002174 463 H 29 Z -0.000029 -0.000039 0.000022 -0.000005 -0.000007 464 O 30 S 0.001564 -0.005002 0.006128 -0.022210 0.018395 465 O 30 S 0.002604 -0.008237 0.010037 -0.036516 0.030218 466 O 30 X 0.017184 -0.010900 -0.018195 -0.010932 0.007376 467 O 30 Y 0.003840 0.000381 0.008889 -0.037071 0.029701 468 O 30 Z -0.000080 -0.000034 0.000122 -0.000210 0.000121 469 O 30 S -0.007118 0.024746 -0.030464 0.109476 -0.091088 470 O 30 X 0.025790 -0.015742 -0.027133 -0.015991 0.010242 471 O 30 Y 0.006134 0.000168 0.012644 -0.051795 0.040540 472 O 30 Z -0.000123 -0.000060 0.000175 -0.000302 0.000173 473 O 30 S -0.009115 0.020830 -0.026893 0.111753 -0.091413 474 O 30 X 0.015305 -0.008991 -0.017179 -0.015220 0.010780 475 O 30 Y 0.003014 -0.000394 0.009460 -0.036716 0.030044 476 O 30 Z -0.000059 -0.000051 0.000132 -0.000137 0.000058 477 O 30 XX -0.000193 -0.001186 -0.000549 0.000261 -0.000149 478 O 30 YY 0.000966 0.000110 0.001591 -0.005022 0.003507 479 O 30 ZZ 0.000090 -0.000102 -0.000266 0.000647 -0.000534 480 O 30 XY 0.002625 -0.002477 -0.003806 -0.001296 0.000874 481 O 30 XZ 0.000024 -0.000002 -0.000019 -0.000010 0.000002 482 O 30 YZ -0.000003 0.000000 0.000028 -0.000048 0.000022 51 52 53 54 55 -0.5523 -0.5430 -0.5268 -0.5199 -0.4944 A A A A A 1 O 1 S 0.016657 0.007575 0.006458 0.001733 -0.018799 2 O 1 S 0.027437 0.012408 0.010690 0.002697 -0.031067 3 O 1 X -0.000837 -0.008425 0.043904 0.005615 -0.021819 4 O 1 Y -0.025659 -0.023753 -0.018213 -0.000376 0.066016 5 O 1 Z -0.000125 0.000189 -0.000269 0.000103 -0.000293 6 O 1 S -0.082694 -0.037422 -0.032140 -0.009876 0.093801 7 O 1 X -0.001484 -0.012571 0.064484 0.009081 -0.032521 8 O 1 Y -0.035736 -0.032291 -0.027127 0.001632 0.092770 9 O 1 Z -0.000206 0.000259 -0.000394 0.000123 -0.000397 10 O 1 S -0.087587 -0.042098 -0.034380 -0.003063 0.104553 11 O 1 X -0.001440 -0.007777 0.045454 0.008272 -0.018737 12 O 1 Y -0.024898 -0.021969 -0.018927 -0.000565 0.069136 13 O 1 Z -0.000055 0.000252 -0.000286 0.000135 -0.000464 14 O 1 XX 0.000787 -0.001258 -0.000916 -0.000046 0.002228 15 O 1 YY 0.003169 0.002530 0.003561 -0.001578 -0.008704 16 O 1 ZZ -0.000626 -0.000612 -0.000619 -0.000331 0.002022 17 O 1 XY 0.001175 0.000356 -0.007174 -0.000720 0.003760 18 O 1 XZ -0.000013 0.000007 0.000020 -0.000005 -0.000014 19 O 1 YZ 0.000013 -0.000017 0.000034 -0.000005 0.000049 20 N 2 S 0.004699 -0.004037 0.007620 -0.005509 0.002519 21 N 2 S 0.007555 -0.006284 0.012471 -0.009105 0.004102 22 N 2 X -0.033948 0.090286 -0.026185 -0.086160 -0.059103 23 N 2 Y 0.111989 -0.034804 -0.045268 -0.017401 -0.036636 24 N 2 Z 0.000718 -0.000753 0.000013 0.000444 -0.000027 25 N 2 S -0.023955 0.022232 -0.033712 0.023450 -0.011869 26 N 2 X -0.048941 0.133134 -0.036911 -0.127182 -0.085103 27 N 2 Y 0.161900 -0.051085 -0.066705 -0.026215 -0.051481 28 N 2 Z 0.001031 -0.001114 0.000000 0.000650 -0.000057 29 N 2 S -0.028886 0.007233 -0.069472 0.034474 -0.019103 30 N 2 X -0.034538 0.077122 -0.042965 -0.072657 -0.069949 31 N 2 Y 0.111198 -0.022544 -0.043879 -0.026067 -0.054464 32 N 2 Z 0.000846 -0.000676 0.000096 0.000288 -0.000084 33 N 2 XX 0.002653 0.005689 0.001695 -0.010237 -0.001469 34 N 2 YY -0.002598 -0.003516 0.001669 0.007884 0.002121 35 N 2 ZZ -0.000110 0.000889 0.000438 -0.001315 -0.000055 36 N 2 XY -0.002949 0.001167 0.004863 -0.003653 0.001893 37 N 2 XZ -0.000108 0.000149 -0.000072 -0.000102 -0.000117 38 N 2 YZ 0.000250 -0.000106 -0.000140 0.000025 -0.000061 39 N 3 S 0.004724 0.004029 -0.007687 -0.005405 0.002509 40 N 3 S 0.007597 0.006273 -0.012581 -0.008936 0.004084 41 N 3 X 0.034305 0.089969 -0.025145 0.086675 0.059285 42 N 3 Y -0.111669 -0.034735 -0.045994 0.017816 0.036517 43 N 3 Z -0.000485 -0.000823 0.000165 -0.000600 -0.000773 44 N 3 S -0.024050 -0.022182 0.033987 0.022971 -0.011838 45 N 3 X 0.049470 0.132680 -0.035375 0.127931 0.085375 46 N 3 Y -0.161429 -0.050988 -0.067737 0.026821 0.051310 47 N 3 Z -0.000699 -0.001212 0.000224 -0.000890 -0.001134 48 N 3 S -0.029190 -0.007228 0.069840 0.033703 -0.018968 49 N 3 X 0.035001 0.076841 -0.042186 0.073356 0.070109 50 N 3 Y -0.110986 -0.022622 -0.044631 0.026470 0.054378 51 N 3 Z -0.000567 -0.000830 0.000286 -0.000493 -0.000991 52 N 3 XX 0.002672 -0.005649 -0.001794 -0.010227 -0.001494 53 N 3 YY -0.002589 0.003486 -0.001593 0.007902 0.002133 54 N 3 ZZ -0.000100 -0.000884 -0.000450 -0.001316 -0.000060 55 N 3 XY -0.002897 -0.001132 -0.004938 -0.003580 0.001877 56 N 3 XZ -0.000093 -0.000092 0.000075 -0.000042 -0.000081 57 N 3 YZ 0.000222 0.000085 0.000143 0.000017 -0.000120 58 C 4 S 0.002971 0.005848 0.008964 0.012789 -0.002509 59 C 4 S 0.004589 0.009431 0.014449 0.020205 -0.004241 60 C 4 X -0.052242 0.000894 -0.024491 0.079117 -0.028280 61 C 4 Y -0.059365 0.000741 0.071801 0.039256 0.051249 62 C 4 Z 0.000894 0.000047 0.000164 -0.001030 -0.000136 63 C 4 S -0.014210 -0.023572 -0.038184 -0.055612 0.009241 64 C 4 X -0.073240 -0.003203 -0.040516 0.109325 -0.044216 65 C 4 Y -0.084548 0.000205 0.103572 0.055018 0.077084 66 C 4 Z 0.001296 0.000106 0.000298 -0.001479 -0.000191 67 C 4 S -0.021023 -0.070719 -0.111454 -0.063393 0.043169 68 C 4 X -0.039854 0.058473 0.028588 0.029900 0.013308 69 C 4 Y -0.013224 0.017681 0.064813 0.026077 -0.009257 70 C 4 Z 0.000423 -0.000549 -0.000298 -0.000260 -0.000347 71 C 4 XX 0.007010 0.008935 0.005955 -0.010128 -0.005850 72 C 4 YY -0.008151 -0.004289 -0.002782 0.010583 0.003510 73 C 4 ZZ 0.002035 0.000317 -0.000232 -0.000837 -0.002270 74 C 4 XY -0.017040 0.011059 0.000614 -0.005172 0.011419 75 C 4 XZ 0.000050 -0.000111 -0.000082 0.000051 0.000062 76 C 4 YZ 0.000251 -0.000105 -0.000051 -0.000020 -0.000200 77 C 5 S 0.003004 -0.005876 -0.008752 0.012865 -0.002623 78 C 5 S 0.004643 -0.009474 -0.014112 0.020327 -0.004425 79 C 5 X 0.052435 0.000954 -0.025358 -0.078842 0.028135 80 C 5 Y 0.058797 0.000788 0.071935 -0.040058 -0.051013 81 C 5 Z -0.000843 0.000047 0.000290 0.001117 -0.000620 82 C 5 S -0.014347 0.023707 0.037267 -0.055932 0.009746 83 C 5 X 0.073514 -0.003128 -0.041729 -0.108887 0.043966 84 C 5 Y 0.083706 0.000268 0.103781 -0.056167 -0.076745 85 C 5 Z -0.001225 0.000130 0.000503 0.001597 -0.001030 86 C 5 S -0.021428 0.070930 0.110277 -0.064636 0.043898 87 C 5 X 0.039879 0.058441 0.028495 -0.030275 -0.013460 88 C 5 Y 0.012768 0.017531 0.064462 -0.026837 0.009566 89 C 5 Z -0.000398 -0.000581 -0.000216 0.000341 -0.000152 90 C 5 XX 0.007010 -0.008918 -0.006004 -0.010089 -0.005929 91 C 5 YY -0.008142 0.004281 0.002839 0.010564 0.003557 92 C 5 ZZ 0.002031 -0.000314 0.000253 -0.000840 -0.002277 93 C 5 XY -0.017060 -0.011041 -0.000849 -0.005202 0.011389 94 C 5 XZ 0.000067 0.000133 0.000017 0.000054 0.000079 95 C 5 YZ 0.000276 0.000125 0.000090 -0.000011 -0.000215 96 C 6 S -0.012882 0.003172 -0.010656 0.004090 -0.020750 97 C 6 S -0.020309 0.005022 -0.016768 0.006566 -0.032934 98 C 6 X -0.028505 0.025802 -0.060801 -0.036786 -0.027769 99 C 6 Y -0.011581 -0.024159 -0.019915 0.021911 0.010513 100 C 6 Z -0.000070 0.000122 -0.000517 -0.000175 -0.000331 101 C 6 S 0.056219 -0.013036 0.046377 -0.018975 0.090042 102 C 6 X -0.044021 0.039478 -0.088753 -0.052789 -0.040732 103 C 6 Y -0.017435 -0.032326 -0.030442 0.029855 0.013314 104 C 6 Z -0.000088 0.000209 -0.000803 -0.000264 -0.000554 105 C 6 S 0.064114 -0.011424 0.100418 -0.010530 0.161323 106 C 6 X 0.032126 -0.046915 0.004203 0.034417 -0.042775 107 C 6 Y -0.007323 -0.057772 -0.009582 0.038635 0.046097 108 C 6 Z 0.000221 -0.000366 0.000126 0.000281 0.000127 109 C 6 XX -0.002724 0.006421 -0.004926 -0.001416 -0.006504 110 C 6 YY 0.002162 -0.006303 0.004960 0.002764 0.004880 111 C 6 ZZ -0.000188 0.000452 -0.000264 -0.000412 -0.001152 112 C 6 XY 0.006854 -0.010390 0.006714 0.009667 0.001767 113 C 6 XZ -0.000043 0.000045 -0.000044 -0.000034 -0.000025 114 C 6 YZ 0.000003 -0.000120 0.000010 0.000121 0.000023 115 C 7 S -0.012917 -0.003121 0.010735 0.004008 -0.020805 116 C 7 S -0.020366 -0.004942 0.016898 0.006436 -0.033027 117 C 7 X 0.028857 0.025612 -0.060125 0.037581 0.027185 118 C 7 Y 0.011911 -0.023789 -0.019809 -0.021683 -0.010917 119 C 7 Z 0.000319 0.000347 -0.000871 0.000454 0.000337 120 C 7 S 0.056377 0.012832 -0.046715 -0.018614 0.090263 121 C 7 X 0.044521 0.039216 -0.087752 0.053984 0.039877 122 C 7 Y 0.017912 -0.031795 -0.030254 -0.029516 -0.013893 123 C 7 Z 0.000455 0.000572 -0.001364 0.000709 0.000552 124 C 7 S 0.064168 0.010386 -0.100746 -0.010216 0.162014 125 C 7 X -0.032427 -0.046714 0.003692 -0.034337 0.042441 126 C 7 Y 0.007604 -0.057089 -0.009336 -0.038296 -0.046980 127 C 7 Z -0.000090 -0.000485 -0.000229 -0.000306 0.000248 128 C 7 XX -0.002756 -0.006384 0.004944 -0.001495 -0.006502 129 C 7 YY 0.002168 0.006251 -0.004935 0.002830 0.004847 130 C 7 ZZ -0.000184 -0.000441 0.000280 -0.000414 -0.001169 131 C 7 XY 0.006953 0.010405 -0.006552 0.009793 0.001738 132 C 7 XZ -0.000001 -0.000065 -0.000012 -0.000051 -0.000018 133 C 7 YZ 0.000034 0.000086 -0.000061 0.000109 0.000002 134 C 8 S -0.009654 0.004463 -0.000585 0.014468 0.000675 135 C 8 S -0.015503 0.007091 -0.000593 0.023151 0.001295 136 C 8 X 0.033865 -0.088446 0.016308 0.064541 0.041234 137 C 8 Y 0.025470 -0.007515 -0.004251 -0.019821 -0.028035 138 C 8 Z 0.000217 -0.000324 -0.000184 0.000203 -0.000326 139 C 8 S 0.043681 -0.017928 0.005916 -0.067761 -0.001219 140 C 8 X 0.046186 -0.127015 0.022026 0.095447 0.059088 141 C 8 Y 0.034027 -0.009874 -0.007601 -0.027231 -0.041758 142 C 8 Z 0.000291 -0.000462 -0.000299 0.000315 -0.000500 143 C 8 S 0.034064 0.016289 -0.008055 -0.084307 -0.041591 144 C 8 X -0.002554 -0.022908 -0.028439 0.018828 -0.001548 145 C 8 Y 0.003988 0.002112 0.006560 -0.030122 0.026294 146 C 8 Z 0.000020 -0.000213 -0.000398 0.000045 -0.000312 147 C 8 XX -0.009738 0.010032 -0.010292 -0.003935 -0.013401 148 C 8 YY 0.006244 -0.008831 0.013408 0.006421 0.014301 149 C 8 ZZ 0.000628 -0.001409 0.002034 0.001667 0.002542 150 C 8 XY -0.010172 0.000154 0.008969 0.007397 0.002684 151 C 8 XZ -0.000069 0.000075 -0.000023 -0.000030 -0.000061 152 C 8 YZ 0.000033 -0.000055 0.000076 0.000053 0.000061 153 C 9 S -0.009633 -0.004430 0.000757 0.014448 0.000692 154 C 9 S -0.015468 -0.007043 0.000865 0.023121 0.001320 155 C 9 X -0.034120 -0.088124 0.015511 -0.064961 -0.041351 156 C 9 Y -0.025707 -0.007778 -0.004447 0.019788 0.028278 157 C 9 Z -0.000071 -0.000360 -0.000265 -0.000315 -0.000069 158 C 9 S 0.043586 0.017758 -0.006727 -0.067661 -0.001298 159 C 9 X -0.046549 -0.126597 0.020852 -0.096088 -0.059291 160 C 9 Y -0.034335 -0.010237 -0.007884 0.027173 0.042124 161 C 9 Z -0.000014 -0.000485 -0.000437 -0.000479 -0.000131 162 C 9 S 0.034143 -0.015741 0.007525 -0.083869 -0.042377 163 C 9 X 0.002625 -0.023254 -0.028710 -0.019073 0.001546 164 C 9 Y -0.004001 0.002011 0.006930 0.030028 -0.026507 165 C 9 Z -0.000068 -0.000083 -0.000438 -0.000082 0.000350 166 C 9 XX -0.009838 -0.010021 0.010198 -0.004066 -0.013414 167 C 9 YY 0.006345 0.008784 -0.013321 0.006566 0.014283 168 C 9 ZZ 0.000639 0.001388 -0.002013 0.001678 0.002543 169 C 9 XY -0.010066 -0.000110 -0.008948 0.007547 0.002608 170 C 9 XZ -0.000054 -0.000032 0.000087 0.000008 -0.000136 171 C 9 YZ 0.000014 0.000019 -0.000058 0.000050 -0.000024 172 C 10 S -0.023575 0.016328 0.000926 -0.012249 0.022110 173 C 10 S -0.037202 0.025891 0.001447 -0.019357 0.035383 174 C 10 X 0.015309 0.000121 0.089624 -0.001277 0.060360 175 C 10 Y 0.010540 -0.002263 0.005015 0.022275 0.017545 176 C 10 Z 0.000271 0.000078 -0.000707 -0.000135 -0.000524 177 C 10 S 0.108625 -0.074532 -0.005730 0.053394 -0.102919 178 C 10 X 0.023489 0.001797 0.133198 -0.002844 0.087809 179 C 10 Y 0.012722 -0.004431 0.005266 0.033370 0.027319 180 C 10 Z 0.000406 0.000110 -0.001112 -0.000217 -0.000804 181 C 10 S 0.109599 -0.119714 0.014967 0.107482 -0.125797 182 C 10 X 0.001989 -0.032425 0.052398 0.011830 0.061893 183 C 10 Y 0.031827 -0.038386 0.002002 0.038787 -0.052915 184 C 10 Z 0.000375 0.000214 -0.000556 -0.000234 -0.000946 185 C 10 XX 0.006632 0.003655 -0.006070 -0.006834 -0.000398 186 C 10 YY -0.006411 -0.003602 0.005672 0.008375 0.003511 187 C 10 ZZ -0.000359 0.001309 -0.000076 -0.001515 0.002489 188 C 10 XY 0.006580 0.000164 0.004123 0.000580 0.001743 189 C 10 XZ -0.000076 -0.000008 0.000045 0.000041 0.000034 190 C 10 YZ -0.000044 -0.000050 -0.000016 0.000025 -0.000036 191 C 11 S -0.023612 -0.016357 -0.001451 -0.012309 0.022209 192 C 11 S -0.037264 -0.025936 -0.002275 -0.019453 0.035541 193 C 11 X -0.015974 0.000101 0.089637 0.000288 -0.059725 194 C 11 Y -0.010543 -0.002224 0.004710 -0.022345 -0.017543 195 C 11 Z -0.000283 0.000018 -0.000519 0.000188 0.000065 196 C 11 S 0.108784 0.074667 0.008140 0.053654 -0.103378 197 C 11 X -0.024457 0.001791 0.133189 0.001402 -0.086848 198 C 11 Y -0.012690 -0.004353 0.004810 -0.033453 -0.027328 199 C 11 Z -0.000420 0.000029 -0.000837 0.000307 0.000071 200 C 11 S 0.110058 0.119714 -0.012153 0.107989 -0.126316 201 C 11 X -0.002389 -0.032326 0.052518 -0.012433 -0.061661 202 C 11 Y -0.031983 -0.038386 0.000946 -0.038906 0.053207 203 C 11 Z -0.000456 -0.000072 -0.000279 -0.000004 0.000347 204 C 11 XX 0.006581 -0.003639 0.006053 -0.006923 -0.000387 205 C 11 YY -0.006387 0.003574 -0.005610 0.008451 0.003476 206 C 11 ZZ -0.000364 -0.001306 0.000055 -0.001521 0.002491 207 C 11 XY 0.006606 -0.000180 -0.004109 0.000624 0.001741 208 C 11 XZ -0.000040 0.000005 -0.000174 0.000025 0.000084 209 C 11 YZ -0.000015 0.000038 0.000021 0.000042 -0.000004 210 C 12 S 0.023726 -0.026168 0.013727 0.011170 0.014977 211 C 12 S 0.037432 -0.041142 0.021909 0.017465 0.023853 212 C 12 X -0.009082 -0.010960 0.037607 0.043458 0.000032 213 C 12 Y -0.001520 -0.028052 -0.011952 0.042126 -0.011785 214 C 12 Z 0.000015 -0.000227 0.000516 0.000581 0.000085 215 C 12 S -0.106463 0.118385 -0.060201 -0.050975 -0.067584 216 C 12 X -0.014706 -0.011349 0.052503 0.060106 -0.003652 217 C 12 Y 0.005631 -0.051517 -0.016900 0.066959 -0.013767 218 C 12 Z 0.000023 -0.000315 0.000746 0.000846 0.000122 219 C 12 S -0.136189 0.160266 -0.099289 -0.098493 -0.067203 220 C 12 X 0.014447 -0.019069 0.060456 0.050063 0.005612 221 C 12 Y -0.020513 0.017720 -0.022482 0.008590 -0.026985 222 C 12 Z 0.000356 -0.000327 0.000752 0.000688 -0.000129 223 C 12 XX 0.000238 0.001637 0.005988 -0.002643 0.008524 224 C 12 YY -0.002994 0.002164 -0.004941 -0.000126 -0.008579 225 C 12 ZZ 0.001670 -0.001079 0.001664 0.000150 0.001192 226 C 12 XY 0.002482 -0.001750 0.005660 0.003474 0.000807 227 C 12 XZ -0.000031 0.000041 0.000057 -0.000063 0.000140 228 C 12 YZ 0.000019 -0.000007 0.000066 0.000027 0.000010 229 C 13 S 0.023839 0.026031 -0.013564 0.011335 0.014989 230 C 13 S 0.037610 0.040927 -0.021651 0.017729 0.023868 231 C 13 X 0.008873 -0.010896 0.036980 -0.044100 0.000479 232 C 13 Y 0.001533 -0.027912 -0.012310 -0.042096 0.011549 233 C 13 Z -0.000102 -0.000189 0.000399 -0.000310 -0.000215 234 C 13 S -0.106985 -0.117805 0.059478 -0.051729 -0.067659 235 C 13 X 0.014414 -0.011290 0.051622 -0.061008 0.004401 236 C 13 Y -0.005609 -0.051255 -0.017497 -0.066934 0.013384 237 C 13 Z -0.000161 -0.000259 0.000543 -0.000417 -0.000290 238 C 13 S -0.136937 -0.158903 0.097981 -0.099082 -0.067560 239 C 13 X -0.014812 -0.018901 0.059620 -0.050887 -0.005124 240 C 13 Y 0.020539 0.017229 -0.022632 -0.008835 0.027115 241 C 13 Z -0.000477 -0.000360 0.000764 -0.000515 -0.000228 242 C 13 XX 0.000273 -0.001611 -0.006026 -0.002562 0.008533 243 C 13 YY -0.003027 -0.002157 0.004964 -0.000184 -0.008636 244 C 13 ZZ 0.001675 0.001062 -0.001654 0.000162 0.001183 245 C 13 XY 0.002550 0.001772 -0.005573 0.003543 0.000755 246 C 13 XZ 0.000037 -0.000007 -0.000053 -0.000109 0.000144 247 C 13 YZ 0.000050 -0.000010 -0.000084 -0.000038 0.000045 248 C 14 S 0.008806 0.000463 -0.017460 -0.012224 -0.012254 249 C 14 S 0.013969 0.000635 -0.027665 -0.019338 -0.019483 250 C 14 X -0.041130 0.021938 -0.030429 0.031338 -0.030057 251 C 14 Y -0.032254 0.063643 0.033600 -0.031446 0.038877 252 C 14 Z -0.000150 0.000114 -0.000275 0.000122 -0.000357 253 C 14 S -0.036820 -0.002659 0.073195 0.052658 0.050511 254 C 14 X -0.060237 0.032575 -0.041966 0.045444 -0.043581 255 C 14 Y -0.049286 0.090382 0.047066 -0.042182 0.053221 256 C 14 Z -0.000241 0.000189 -0.000399 0.000153 -0.000523 257 C 14 S -0.011302 -0.027902 0.100000 0.067580 0.076326 258 C 14 X -0.026431 0.010232 -0.007331 0.011018 0.008772 259 C 14 Y -0.027686 0.052893 0.006230 -0.036305 0.020455 260 C 14 Z -0.000035 0.000068 -0.000060 0.000045 -0.000114 261 C 14 XX -0.004349 0.007464 -0.006444 -0.003799 -0.009422 262 C 14 YY 0.006595 -0.009661 0.003713 0.004135 0.006820 263 C 14 ZZ 0.000597 0.000506 -0.001272 -0.001481 -0.000968 264 C 14 XY 0.005175 -0.000569 -0.000547 -0.007363 0.000607 265 C 14 XZ -0.000026 0.000047 -0.000010 -0.000034 -0.000013 266 C 14 YZ 0.000029 -0.000014 0.000003 -0.000037 0.000034 267 C 15 S 0.008594 -0.000516 0.017359 -0.012420 -0.012246 268 C 15 S 0.013635 -0.000719 0.027504 -0.019649 -0.019469 269 C 15 X 0.041474 0.021968 -0.030446 -0.031038 0.029894 270 C 15 Y 0.032180 0.063521 0.034125 0.031391 -0.038987 271 C 15 Z 0.000589 0.000353 -0.000509 -0.000411 0.000509 272 C 15 S -0.035913 0.002910 -0.072731 0.053511 0.050451 273 C 15 X 0.060717 0.032612 -0.041996 -0.045039 0.043373 274 C 15 Y 0.049163 0.090154 0.047801 0.042056 -0.053357 275 C 15 Z 0.000921 0.000571 -0.000739 -0.000592 0.000773 276 C 15 S -0.010404 0.027353 -0.099509 0.067995 0.076495 277 C 15 X 0.026653 0.010414 -0.007036 -0.010826 -0.009040 278 C 15 Y 0.027692 0.052417 0.006691 0.036058 -0.020379 279 C 15 Z 0.000334 0.000089 -0.000160 -0.000193 -0.000150 280 C 15 XX -0.004414 -0.007451 0.006404 -0.003885 -0.009443 281 C 15 YY 0.006654 0.009646 -0.003657 0.004197 0.006854 282 C 15 ZZ 0.000577 -0.000504 0.001259 -0.001486 -0.000974 283 C 15 XY 0.005177 0.000570 0.000496 -0.007395 0.000611 284 C 15 XZ -0.000148 -0.000118 0.000066 0.000043 -0.000127 285 C 15 YZ 0.000059 -0.000024 -0.000038 -0.000114 0.000044 286 C 16 S -0.014977 0.013920 -0.018574 -0.006325 -0.012849 287 C 16 S -0.023747 0.022073 -0.029551 -0.010049 -0.020516 288 C 16 X 0.027388 0.003891 0.060193 -0.036367 0.079880 289 C 16 Y 0.036377 -0.019262 -0.026949 -0.026215 -0.014135 290 C 16 Z 0.000366 0.000005 0.000898 -0.000382 0.001164 291 C 16 S 0.062882 -0.059076 0.077927 0.027499 0.052765 292 C 16 X 0.038765 0.004821 0.083887 -0.050252 0.111504 293 C 16 Y 0.052468 -0.028558 -0.037337 -0.035611 -0.020316 294 C 16 Z 0.000508 0.000000 0.001248 -0.000503 0.001619 295 C 16 S 0.074672 -0.076597 0.090380 0.031946 0.079027 296 C 16 X -0.003255 0.030522 0.024410 -0.041746 0.042434 297 C 16 Y 0.023384 -0.004236 -0.007257 -0.016101 -0.012929 298 C 16 Z -0.000037 0.000340 0.000419 -0.000507 0.000766 299 C 16 XX -0.000512 -0.003281 0.000656 0.004595 0.003069 300 C 16 YY -0.000081 0.002559 -0.003450 -0.004010 -0.005416 301 C 16 ZZ -0.001810 0.002095 -0.001707 -0.001167 -0.001363 302 C 16 XY -0.005232 0.005815 -0.000519 -0.002457 -0.000558 303 C 16 XZ 0.000030 -0.000070 0.000059 0.000058 0.000094 304 C 16 YZ -0.000082 0.000081 -0.000011 -0.000021 -0.000015 305 C 17 S -0.015109 -0.013845 0.018440 -0.006541 -0.012820 306 C 17 S -0.023959 -0.021954 0.029340 -0.010390 -0.020471 307 C 17 X -0.027691 0.003885 0.060649 0.035789 -0.080042 308 C 17 Y -0.036189 -0.019080 -0.026846 0.026715 0.014098 309 C 17 Z -0.000650 -0.000171 0.000967 0.000484 -0.001265 310 C 17 S 0.063438 0.058787 -0.077336 0.028456 0.052600 311 C 17 X -0.039178 0.004812 0.084469 0.049439 -0.111688 312 C 17 Y -0.052246 -0.028309 -0.037228 0.036348 0.020272 313 C 17 Z -0.000930 -0.000285 0.001306 0.000648 -0.001737 314 C 17 S 0.075065 0.075468 -0.089940 0.032225 0.079282 315 C 17 X 0.003096 0.029988 0.024831 0.041116 -0.042326 316 C 17 Y -0.023328 -0.004111 -0.007318 0.016411 0.012947 317 C 17 Z -0.000137 0.000207 0.000465 0.000541 -0.000786 318 C 17 XX -0.000508 0.003281 -0.000637 0.004649 0.003105 319 C 17 YY -0.000120 -0.002562 0.003452 -0.004064 -0.005481 320 C 17 ZZ -0.001823 -0.002075 0.001691 -0.001174 -0.001370 321 C 17 XY -0.005263 -0.005799 0.000455 -0.002446 -0.000538 322 C 17 XZ 0.000065 0.000019 -0.000206 -0.000041 0.000276 323 C 17 YZ 0.000070 0.000007 0.000078 -0.000099 -0.000077 324 C 18 S 0.004035 -0.012742 0.017101 0.010875 0.015439 325 C 18 S 0.006388 -0.020264 0.027107 0.017340 0.024528 326 C 18 X 0.035431 0.012583 0.007704 -0.069310 0.023316 327 C 18 Y -0.039081 0.061136 0.010609 -0.034103 0.021657 328 C 18 Z 0.000363 0.000110 0.000081 -0.000654 0.000221 329 C 18 S -0.016602 0.053435 -0.074166 -0.045683 -0.068028 330 C 18 X 0.047565 0.019660 0.010544 -0.097212 0.031855 331 C 18 Y -0.053210 0.084170 0.015656 -0.047636 0.031693 332 C 18 Z 0.000508 0.000164 0.000126 -0.000923 0.000320 333 C 18 S -0.029606 0.071866 -0.090290 -0.060394 -0.086715 334 C 18 X 0.027420 -0.004362 0.018781 -0.042088 0.037640 335 C 18 Y -0.016432 0.034645 0.018119 -0.017428 0.015790 336 C 18 Z 0.000258 -0.000053 0.000134 -0.000390 0.000294 337 C 18 XX -0.000508 -0.002239 0.002048 0.003249 0.003333 338 C 18 YY 0.001131 -0.000342 -0.002231 -0.000940 -0.002669 339 C 18 ZZ 0.000474 -0.001013 0.001855 0.000753 0.001279 340 C 18 XY -0.001256 -0.000363 -0.007000 -0.000623 -0.007540 341 C 18 XZ 0.000015 0.000003 0.000029 -0.000029 0.000071 342 C 18 YZ -0.000056 0.000056 -0.000073 -0.000033 -0.000074 343 C 19 S 0.004202 0.012709 -0.016993 0.011094 0.015474 344 C 19 S 0.006653 0.020210 -0.026936 0.017686 0.024586 345 C 19 X -0.035405 0.012555 0.008212 0.069422 -0.023220 346 C 19 Y 0.039126 0.060882 0.011270 0.034081 -0.021794 347 C 19 Z -0.000358 0.000247 0.000272 0.000891 -0.000516 348 C 19 S -0.017325 -0.053333 0.073717 -0.046680 -0.068171 349 C 19 X -0.047483 0.019669 0.011273 0.097387 -0.031726 350 C 19 Y 0.053244 0.083834 0.016573 0.047654 -0.031900 351 C 19 Z -0.000473 0.000386 0.000384 0.001271 -0.000730 352 C 19 S -0.030232 -0.071045 0.089869 -0.060891 -0.087186 353 C 19 X -0.027399 -0.004040 0.019166 0.042311 -0.037705 354 C 19 Y 0.016461 0.034837 0.018423 0.017687 -0.015933 355 C 19 Z -0.000412 -0.000065 0.000524 0.000502 -0.000712 356 C 19 XX -0.000460 0.002251 -0.002039 0.003262 0.003370 357 C 19 YY 0.001084 0.000298 0.002235 -0.000983 -0.002670 358 C 19 ZZ 0.000488 0.000999 -0.001843 0.000762 0.001277 359 C 19 XY -0.001296 0.000372 0.006991 -0.000688 -0.007538 360 C 19 XZ -0.000091 0.000032 0.000010 0.000165 -0.000013 361 C 19 YZ 0.000049 0.000100 0.000180 0.000025 -0.000206 362 H 20 S 0.077095 -0.058964 -0.023091 0.036635 0.002261 363 H 20 S 0.087584 -0.073932 -0.025744 0.051581 0.006774 364 H 20 S 0.016789 -0.023356 -0.015217 0.017589 0.012163 365 H 20 X 0.008781 -0.001945 -0.004590 -0.000844 -0.003056 366 H 20 Y -0.006176 0.007874 0.000513 -0.007445 -0.002733 367 H 20 Z -0.000177 0.000126 0.000069 -0.000079 -0.000027 368 H 21 S 0.076986 0.058772 0.024052 0.036531 0.002443 369 H 21 S 0.087510 0.073713 0.026977 0.051505 0.006991 370 H 21 S 0.016743 0.023276 0.015480 0.017500 0.012200 371 H 21 X -0.008757 -0.001966 -0.004661 0.000864 0.003022 372 H 21 Y 0.006193 0.007856 0.000636 0.007467 0.002755 373 H 21 Z 0.000181 0.000111 0.000075 0.000064 -0.000033 374 CL22 S 0.003341 -0.005314 -0.000804 0.003190 0.000328 375 CL22 S 0.009636 -0.015317 -0.002314 0.009191 0.000940 376 CL22 S -0.020382 0.032311 0.004865 -0.019338 -0.001928 377 CL22 S -0.037545 0.060308 0.009191 -0.036652 -0.004117 378 CL22 S 0.060420 -0.096439 -0.015747 0.058044 0.004810 379 CL22 S 0.065964 -0.108022 -0.018807 0.068940 0.007934 380 CL22 X -0.009957 0.024882 -0.006996 -0.028760 -0.007414 381 CL22 Y 0.031406 -0.049972 -0.006388 0.032096 0.010474 382 CL22 Z -0.000014 0.000067 -0.000155 -0.000167 -0.000084 383 CL22 X -0.001780 0.004355 -0.001219 -0.004950 -0.001309 384 CL22 Y 0.005538 -0.008833 -0.001078 0.005691 0.001913 385 CL22 Z -0.000002 0.000011 -0.000026 -0.000028 -0.000014 386 CL22 X 0.009848 -0.024034 0.006868 0.027512 0.007396 387 CL22 Y -0.030504 0.048752 0.005851 -0.031669 -0.010838 388 CL22 Z 0.000012 -0.000059 0.000146 0.000155 0.000076 389 CL22 X 0.014956 -0.040438 0.011192 0.048356 0.012295 390 CL22 Y -0.050597 0.080127 0.010387 -0.051061 -0.016350 391 CL22 Z 0.000020 -0.000131 0.000264 0.000300 0.000161 392 CL22 X 0.007079 -0.013263 0.000834 0.012837 0.003043 393 CL22 Y -0.015018 0.025755 0.000809 -0.018652 -0.008585 394 CL22 Z -0.000016 0.000024 0.000025 0.000018 0.000040 395 CL22 XX 0.000868 0.001786 -0.000117 -0.004161 0.000889 396 CL22 YY -0.010323 0.014981 0.002474 -0.007544 -0.003616 397 CL22 ZZ 0.001423 -0.002014 -0.000615 0.001334 -0.000417 398 CL22 XY 0.003967 -0.009362 0.003564 0.009738 0.003457 399 CL22 XZ 0.000004 0.000009 0.000010 -0.000027 0.000024 400 CL22 YZ -0.000002 -0.000019 0.000069 0.000057 0.000038 401 CL23 S 0.003344 0.005283 0.000833 0.003181 0.000357 402 CL23 S 0.009644 0.015229 0.002400 0.009166 0.001024 403 CL23 S -0.020399 -0.032125 -0.005046 -0.019285 -0.002106 404 CL23 S -0.037573 -0.059964 -0.009529 -0.036559 -0.004458 405 CL23 S 0.060457 0.095876 0.016287 0.057867 0.005353 406 CL23 S 0.066049 0.107529 0.019448 0.068872 0.008567 407 CL23 X 0.010026 0.024768 -0.006717 0.028949 0.007524 408 CL23 Y -0.031471 -0.049729 -0.006668 -0.032027 -0.010907 409 CL23 Z -0.000029 -0.000038 -0.000103 0.000011 0.000100 410 CL23 X 0.001792 0.004336 -0.001171 0.004983 0.001329 411 CL23 Y -0.005550 -0.008791 -0.001128 -0.005681 -0.001989 412 CL23 Z -0.000006 -0.000007 -0.000017 0.000001 0.000017 413 CL23 X -0.009918 -0.023927 0.006601 -0.027698 -0.007504 414 CL23 Y 0.030572 0.048522 0.006127 0.031612 0.011262 415 CL23 Z 0.000032 0.000040 0.000095 -0.000007 -0.000096 416 CL23 X -0.015058 -0.040237 0.010735 -0.048655 -0.012481 417 CL23 Y 0.050690 0.079717 0.010835 0.050924 0.017065 418 CL23 Z 0.000033 0.000048 0.000177 -0.000035 -0.000161 419 CL23 X -0.007102 -0.013202 0.000708 -0.012891 -0.003147 420 CL23 Y 0.015062 0.025609 0.000955 0.018624 0.008832 421 CL23 Z 0.000088 0.000099 -0.000039 0.000080 -0.000042 422 CL23 XX 0.000869 -0.001779 0.000078 -0.004187 0.000894 423 CL23 YY -0.010335 -0.014904 -0.002533 -0.007509 -0.003743 424 CL23 ZZ 0.001424 0.002001 0.000631 0.001323 -0.000399 425 CL23 XY 0.003999 0.009315 -0.003466 0.009808 0.003483 426 CL23 XZ 0.000013 0.000012 -0.000021 0.000001 0.000022 427 CL23 YZ -0.000016 -0.000020 -0.000051 0.000000 0.000038 428 H 24 S -0.020602 0.036363 0.048724 -0.015176 0.049557 429 H 24 S -0.027158 0.047954 0.067123 -0.020439 0.070605 430 H 24 S -0.001750 0.009505 0.021419 -0.004244 0.022790 431 H 24 X -0.004526 0.004647 0.001151 0.000284 0.000588 432 H 24 Y 0.002087 -0.005159 -0.006404 0.003382 -0.005906 433 H 24 Z -0.000029 0.000042 0.000016 -0.000013 0.000009 434 H 25 S -0.020283 -0.036240 -0.048978 -0.014841 0.049604 435 H 25 S -0.026757 -0.047868 -0.067492 -0.020039 0.070707 436 H 25 S -0.001640 -0.009543 -0.021476 -0.004161 0.022877 437 H 25 X 0.004531 0.004640 0.001169 -0.000284 -0.000590 438 H 25 Y -0.002052 -0.005153 -0.006442 -0.003348 0.005904 439 H 25 Z 0.000051 0.000056 -0.000004 -0.000009 0.000014 440 H 26 S 0.029532 -0.009949 0.065611 -0.015127 0.075976 441 H 26 S 0.041878 -0.016865 0.089391 -0.017519 0.103802 442 H 26 S 0.014943 -0.012406 0.026309 0.001696 0.036093 443 H 26 X -0.004034 0.000893 -0.009320 0.002286 -0.009450 444 H 26 Y 0.003085 -0.001353 0.000899 -0.002265 0.002010 445 H 26 Z -0.000068 0.000012 -0.000150 0.000048 -0.000157 446 H 27 S 0.029939 0.009919 -0.065829 -0.014426 0.076121 447 H 27 S 0.042417 0.016756 -0.089627 -0.016613 0.103992 448 H 27 S 0.015081 0.012281 -0.026326 0.001925 0.036213 449 H 27 X 0.004094 0.000888 -0.009344 -0.002195 0.009458 450 H 27 Y -0.003090 -0.001343 0.000911 0.002270 -0.002012 451 H 27 Z 0.000108 0.000014 -0.000261 -0.000073 0.000271 452 H 28 S -0.008147 0.050959 -0.008903 -0.063445 0.006599 453 H 28 S -0.011399 0.068282 -0.014363 -0.085897 0.007662 454 H 28 S -0.004870 0.019176 -0.006311 -0.025663 0.000881 455 H 28 X 0.002773 -0.006101 0.000510 0.004616 -0.000919 456 H 28 Y -0.001080 -0.004586 0.000657 0.007591 -0.001006 457 H 28 Z 0.000034 -0.000086 0.000009 0.000076 -0.000013 458 H 29 S -0.008365 -0.050762 0.008178 -0.063685 0.006599 459 H 29 S -0.011682 -0.067970 0.013376 -0.086196 0.007663 460 H 29 S -0.004931 -0.019026 0.006013 -0.025715 0.000877 461 H 29 X -0.002792 -0.006072 0.000441 -0.004624 0.000920 462 H 29 Y 0.001057 -0.004569 0.000588 -0.007613 0.000996 463 H 29 Z -0.000020 -0.000019 0.000012 0.000005 -0.000018 464 O 30 S 0.016677 -0.007549 -0.006162 0.001773 -0.018753 465 O 30 S 0.027470 -0.012364 -0.010205 0.002765 -0.030992 466 O 30 X 0.000517 -0.008380 0.043928 -0.006136 0.022271 467 O 30 Y 0.025705 -0.023696 -0.017568 0.000471 -0.065926 468 O 30 Z 0.000314 0.000044 -0.000477 -0.000072 -0.000611 469 O 30 S -0.082793 0.037295 0.030656 -0.010083 0.093574 470 O 30 X 0.001014 -0.012507 0.064503 -0.009846 0.033180 471 O 30 Y 0.035811 -0.032205 -0.026254 -0.001480 -0.092653 472 O 30 Z 0.000452 0.000093 -0.000710 -0.000127 -0.000885 473 O 30 S -0.087700 0.041966 0.032867 -0.003258 0.104347 474 O 30 X 0.001120 -0.007717 0.045494 -0.008820 0.019238 475 O 30 Y 0.024951 -0.021902 -0.018268 0.000674 -0.069037 476 O 30 Z 0.000329 0.000022 -0.000487 0.000003 -0.000600 477 O 30 XX 0.000783 0.001257 0.000906 -0.000051 0.002231 478 O 30 YY 0.003183 -0.002518 -0.003496 -0.001552 -0.008700 479 O 30 ZZ -0.000628 0.000612 0.000600 -0.000336 0.002022 480 O 30 XY 0.001123 -0.000351 0.007182 -0.000801 0.003828 481 O 30 XZ -0.000008 -0.000014 0.000034 -0.000015 0.000014 482 O 30 YZ 0.000045 -0.000006 -0.000089 -0.000024 -0.000113 56 57 58 59 60 -0.4818 -0.4763 -0.4757 -0.4649 -0.4574 A A A A A 1 O 1 S 0.002965 -0.006616 0.000370 0.013620 -0.004483 2 O 1 S 0.004975 -0.011033 0.000607 0.022566 -0.007354 3 O 1 X 0.008946 0.044500 -0.001056 -0.048716 0.004081 4 O 1 Y -0.005138 0.029033 -0.001311 -0.047121 0.024774 5 O 1 Z -0.000269 0.000931 0.052834 0.000141 -0.000338 6 O 1 S -0.014669 0.031980 -0.001886 -0.068212 0.022899 7 O 1 X 0.013596 0.064259 -0.001479 -0.070434 0.005862 8 O 1 Y -0.008683 0.041278 -0.001818 -0.065616 0.033766 9 O 1 Z -0.000388 0.001404 0.078611 0.000174 -0.000470 10 O 1 S -0.016567 0.044303 -0.001566 -0.074454 0.018839 11 O 1 X 0.009343 0.049090 -0.001381 -0.054821 0.009303 12 O 1 Y -0.005790 0.028096 -0.001338 -0.050565 0.028452 13 O 1 Z -0.000319 0.000989 0.058454 0.000232 -0.000459 14 O 1 XX 0.000273 0.000407 -0.000044 -0.000067 0.001099 15 O 1 YY 0.001618 -0.003859 0.000100 0.005109 -0.002321 16 O 1 ZZ -0.000166 0.000569 -0.000026 -0.001442 0.000930 17 O 1 XY -0.001530 -0.004496 0.000104 0.006508 -0.000527 18 O 1 XZ 0.000008 0.000003 -0.000148 -0.000026 0.000002 19 O 1 YZ 0.000028 -0.000135 -0.007578 -0.000028 0.000042 20 N 2 S -0.003102 0.006015 0.000154 0.002324 0.003044 21 N 2 S -0.005152 0.009572 0.000253 0.003673 0.004831 22 N 2 X 0.004097 0.000906 0.000047 -0.056104 -0.024158 23 N 2 Y 0.037983 0.073115 -0.002087 0.040362 -0.000706 24 N 2 Z 0.000054 0.002681 0.090153 -0.000076 0.000391 25 N 2 S 0.012910 -0.033008 -0.000528 -0.013027 -0.015398 26 N 2 X 0.006092 0.002100 0.000093 -0.080006 -0.037196 27 N 2 Y 0.056496 0.106392 -0.003043 0.057916 -0.001012 28 N 2 Z 0.000069 0.004048 0.137209 -0.000167 0.000571 29 N 2 S 0.014991 -0.007945 -0.002944 -0.018496 -0.004628 30 N 2 X -0.002494 -0.000902 -0.000341 -0.060965 -0.018655 31 N 2 Y 0.030361 0.052615 -0.000615 0.037938 0.001535 32 N 2 Z 0.000091 0.003292 0.109914 -0.000207 0.000517 33 N 2 XX 0.001400 0.002496 -0.000218 -0.003149 -0.001700 34 N 2 YY -0.002818 -0.002936 0.000036 0.002275 0.000648 35 N 2 ZZ -0.000949 -0.001502 0.000270 -0.000489 -0.000153 36 N 2 XY -0.008026 -0.009429 0.000115 -0.006544 0.000728 37 N 2 XZ -0.000060 0.000014 0.002932 -0.000112 -0.000019 38 N 2 YZ 0.000101 -0.000042 -0.007872 0.000169 0.000001 39 N 3 S 0.002963 0.006056 -0.000381 -0.002231 -0.003045 40 N 3 S 0.004928 0.009642 -0.000609 -0.003523 -0.004830 41 N 3 X 0.004226 -0.000456 0.000714 -0.055716 -0.025817 42 N 3 Y 0.039748 -0.072671 0.002128 0.040220 -0.001444 43 N 3 Z 0.000183 0.001746 0.090334 0.000108 0.000393 44 N 3 S -0.012153 -0.033182 0.001894 0.012557 0.015353 45 N 3 X 0.006303 -0.001449 0.001173 -0.079428 -0.039769 46 N 3 Y 0.059064 -0.105711 0.003133 0.057682 -0.002059 47 N 3 Z 0.000264 0.002681 0.137477 0.000116 0.000614 48 N 3 S -0.014830 -0.008052 0.001704 0.018127 0.005195 49 N 3 X -0.002452 0.001158 -0.000246 -0.060685 -0.019939 50 N 3 Y 0.031701 -0.052265 0.001984 0.038048 0.001414 51 N 3 Z 0.000302 0.002041 0.110148 0.000118 0.000301 52 N 3 XX -0.001479 0.002460 0.000042 0.003129 0.001821 53 N 3 YY 0.002900 -0.002863 0.000154 -0.002262 -0.000709 54 N 3 ZZ 0.000977 -0.001491 -0.000146 0.000480 0.000129 55 N 3 XY 0.008229 -0.009306 0.000354 0.006528 -0.000864 56 N 3 XZ 0.000028 -0.000096 -0.002939 0.000049 0.000007 57 N 3 YZ -0.000092 0.000333 0.007885 -0.000151 0.000000 58 C 4 S 0.017431 0.004505 -0.000337 -0.008031 -0.001705 59 C 4 S 0.027964 0.007256 -0.000531 -0.012828 -0.002745 60 C 4 X -0.013305 -0.021435 0.001764 0.011348 -0.002989 61 C 4 Y -0.014125 -0.056337 0.001733 -0.033893 0.007113 62 C 4 Z 0.000378 0.002783 0.088785 -0.000644 0.000032 63 C 4 S -0.078727 -0.025141 0.001695 0.035794 0.007818 64 C 4 X -0.024230 -0.029691 0.002652 0.019464 -0.001062 65 C 4 Y -0.022893 -0.083824 0.002652 -0.050304 0.010088 66 C 4 Z 0.000648 0.004370 0.140664 -0.001067 0.000018 67 C 4 S -0.165873 -0.016637 -0.001403 0.006158 0.011613 68 C 4 X 0.059022 -0.000637 0.005002 0.079410 -0.051328 69 C 4 Y 0.010925 -0.062043 0.003538 -0.015963 0.010167 70 C 4 Z -0.000427 0.002360 0.082252 -0.001093 0.000377 71 C 4 XX 0.005717 0.009006 -0.000221 -0.006463 -0.003555 72 C 4 YY -0.003172 -0.008505 0.000366 0.004389 0.002097 73 C 4 ZZ 0.001588 0.000701 -0.000071 0.000369 0.000129 74 C 4 XY 0.000373 -0.014114 0.000419 -0.006273 -0.003187 75 C 4 XZ -0.000053 0.000054 0.000970 0.000095 0.000057 76 C 4 YZ 0.000036 0.000359 0.003485 0.000052 0.000050 77 C 5 S -0.017516 0.004095 0.000163 0.007998 0.001692 78 C 5 S -0.028102 0.006598 0.000255 0.012777 0.002721 79 C 5 X -0.014020 0.021119 0.000607 0.011605 -0.003192 80 C 5 Y -0.015476 0.056374 -0.001544 -0.033905 0.008380 81 C 5 Z 0.000474 0.001614 0.088918 -0.000635 -0.000003 82 C 5 S 0.079228 -0.023304 -0.000530 -0.035680 -0.007918 83 C 5 X -0.025221 0.029089 0.001107 0.019850 -0.001415 84 C 5 Y -0.024888 0.083823 -0.002247 -0.050321 0.011988 85 C 5 Z 0.000798 0.002619 0.140864 -0.001009 -0.000085 86 C 5 S 0.165975 -0.012522 0.000375 -0.005568 -0.010317 87 C 5 X 0.058983 0.002167 0.006054 0.079144 -0.052385 88 C 5 Y 0.009425 0.062603 -0.002312 -0.015754 0.013126 89 C 5 Z -0.000346 0.001690 0.082373 -0.001543 0.000814 90 C 5 XX -0.005945 0.008810 -0.000334 0.006520 0.003736 91 C 5 YY 0.003384 -0.008400 0.000156 -0.004445 -0.002307 92 C 5 ZZ -0.001604 0.000676 0.000124 -0.000375 -0.000147 93 C 5 XY -0.000058 -0.014168 0.000368 0.006253 0.002998 94 C 5 XZ 0.000017 -0.000016 -0.001011 -0.000090 -0.000047 95 C 5 YZ -0.000060 0.000237 -0.003520 -0.000097 -0.000047 96 C 6 S -0.000203 -0.006335 0.000201 -0.015555 0.009264 97 C 6 S -0.000138 -0.009997 0.000310 -0.024829 0.014699 98 C 6 X -0.066590 -0.038841 0.000732 0.017882 -0.023303 99 C 6 Y 0.037715 0.065276 -0.001532 0.067289 0.013238 100 C 6 Z -0.000476 0.001289 0.050095 0.000072 -0.000134 101 C 6 S 0.001110 0.026101 -0.000899 0.066118 -0.039009 102 C 6 X -0.097958 -0.053797 0.000803 0.026387 -0.032249 103 C 6 Y 0.053666 0.097014 -0.002263 0.098270 0.024032 104 C 6 Z -0.000707 0.002094 0.079806 0.000066 -0.000191 105 C 6 S 0.047444 0.090907 -0.000665 0.156646 -0.097982 106 C 6 X 0.009869 -0.052729 0.002671 -0.011202 -0.017262 107 C 6 Y 0.025215 0.037174 -0.001767 0.087174 -0.069683 108 C 6 Z 0.000054 0.001348 0.046037 0.000344 -0.000395 109 C 6 XX -0.001291 -0.002678 -0.000091 -0.003711 -0.010007 110 C 6 YY 0.003479 0.001652 -0.000126 0.000013 0.009436 111 C 6 ZZ 0.000006 -0.000568 0.000122 -0.001182 0.001251 112 C 6 XY 0.001784 -0.007105 0.000178 -0.006589 -0.005622 113 C 6 XZ -0.000057 -0.000257 -0.005800 0.000014 -0.000117 114 C 6 YZ 0.000092 0.000120 0.002399 0.000043 -0.000011 115 C 7 S 0.000347 -0.006430 0.000110 0.015548 -0.009782 116 C 7 S 0.000369 -0.010155 0.000173 0.024820 -0.015523 117 C 7 X -0.067476 0.037035 -0.001517 0.018882 -0.025389 118 C 7 Y 0.039161 -0.065012 0.001550 0.067200 0.012562 119 C 7 Z -0.000955 0.001567 0.050409 0.000096 -0.000415 120 C 7 S -0.001695 0.026482 -0.000315 -0.066087 0.041130 121 C 7 X -0.099234 0.051164 -0.002341 0.027776 -0.035227 122 C 7 Y 0.055865 -0.096684 0.002230 0.098078 0.023302 123 C 7 Z -0.001468 0.002388 0.080309 0.000165 -0.000610 124 C 7 S -0.049376 0.090908 -0.005378 -0.156311 0.103414 125 C 7 X 0.008491 0.052864 -0.003147 -0.009318 -0.018391 126 C 7 Y 0.025947 -0.037320 0.002503 0.087649 -0.074264 127 C 7 Z -0.000164 0.001473 0.046312 -0.000195 -0.000289 128 C 7 XX 0.001406 -0.002700 -0.000003 0.003625 0.010558 129 C 7 YY -0.003538 0.001585 -0.000036 0.000077 -0.010025 130 C 7 ZZ 0.000016 -0.000586 0.000082 0.001185 -0.001336 131 C 7 XY -0.001595 -0.007229 0.000156 0.006548 0.005811 132 C 7 XZ 0.000037 0.000045 0.005835 0.000013 0.000137 133 C 7 YZ -0.000067 -0.000115 -0.002414 0.000101 0.000058 134 C 8 S 0.004990 -0.006514 0.000154 -0.003184 -0.017087 135 C 8 S 0.008109 -0.010393 0.000254 -0.005036 -0.027353 136 C 8 X -0.019568 -0.003811 0.000201 0.046232 0.044894 137 C 8 Y -0.073000 -0.074600 0.001463 -0.049466 0.008843 138 C 8 Z -0.000409 0.001312 0.060801 -0.000442 0.000318 139 C 8 S -0.020202 0.030182 -0.000703 0.015656 0.073879 140 C 8 X -0.027622 -0.004910 0.000141 0.067211 0.063242 141 C 8 Y -0.103640 -0.106374 0.002035 -0.074549 0.013669 142 C 8 Z -0.000630 0.002064 0.094819 -0.000693 0.000517 143 C 8 S -0.024241 0.028627 -0.000406 -0.031159 0.165912 144 C 8 X -0.019264 0.010110 -0.000688 0.017281 0.067964 145 C 8 Y -0.049062 -0.026409 -0.000623 0.019073 -0.036465 146 C 8 Z -0.000417 0.001368 0.056511 -0.000315 0.000164 147 C 8 XX 0.002426 -0.004444 0.000097 -0.012141 0.000402 148 C 8 YY 0.000027 0.002689 0.000069 0.009701 -0.003638 149 C 8 ZZ 0.000532 0.000131 -0.000014 0.002260 -0.000839 150 C 8 XY -0.002985 -0.011596 0.000367 -0.011725 0.005470 151 C 8 XZ 0.000022 -0.000253 -0.007470 -0.000078 -0.000018 152 C 8 YZ 0.000079 -0.000091 -0.004889 0.000029 0.000042 153 C 9 S -0.004804 -0.006618 0.000060 0.002996 0.017861 154 C 9 S -0.007812 -0.010563 0.000093 0.004739 0.028591 155 C 9 X -0.019766 0.003213 -0.000461 0.045643 0.047519 156 C 9 Y -0.074649 0.073448 -0.001807 -0.049449 0.010131 157 C 9 Z 0.000002 0.001292 0.061048 -0.000075 0.000301 158 C 9 S 0.019330 0.030604 -0.000422 -0.014820 -0.077235 159 C 9 X -0.027885 0.004011 -0.000806 0.066425 0.066943 160 C 9 Y -0.105895 0.104683 -0.002634 -0.074516 0.015584 161 C 9 Z 0.000024 0.001989 0.095214 -0.000127 0.000473 162 C 9 S 0.023311 0.028715 0.001294 0.032584 -0.173809 163 C 9 X -0.019027 -0.010462 -0.000326 0.016293 0.071437 164 C 9 Y -0.049512 0.025291 0.001597 0.018768 -0.038009 165 C 9 Z -0.000126 0.001232 0.056773 -0.000295 0.000589 166 C 9 XX -0.002338 -0.004584 0.000093 0.012103 -0.000540 167 C 9 YY -0.000085 0.002746 -0.000011 -0.009655 0.003904 168 C 9 ZZ -0.000534 0.000132 -0.000110 -0.002251 0.000859 169 C 9 XY 0.003210 -0.011607 0.000253 0.011791 -0.006093 170 C 9 XZ -0.000032 0.000158 0.007465 0.000042 -0.000016 171 C 9 YZ -0.000087 0.000118 0.004912 0.000069 -0.000078 172 C 10 S -0.002976 0.003297 0.000253 0.013885 -0.003842 173 C 10 S -0.004697 0.005416 0.000407 0.022437 -0.006193 174 C 10 X 0.023389 -0.038018 0.001238 -0.062271 -0.004646 175 C 10 Y 0.007924 0.027953 -0.000127 0.028241 -0.014436 176 C 10 Z -0.000371 0.002215 0.070224 0.000072 -0.000097 177 C 10 S 0.012606 -0.016322 -0.001109 -0.064207 0.017883 178 C 10 X 0.033366 -0.052955 0.001778 -0.092056 -0.003371 179 C 10 Y 0.010505 0.040650 -0.000212 0.043766 -0.018753 180 C 10 Z -0.000582 0.003412 0.110614 0.000098 -0.000193 181 C 10 S 0.026867 -0.057424 -0.000763 -0.092927 0.014409 182 C 10 X 0.017122 -0.042990 0.001108 -0.043063 -0.038804 183 C 10 Y 0.008743 -0.012915 -0.000981 -0.042862 0.025670 184 C 10 Z -0.000348 0.002007 0.068768 -0.000485 0.000382 185 C 10 XX -0.004676 0.001079 -0.000103 0.003196 -0.003183 186 C 10 YY 0.005663 0.000127 0.000103 0.000512 0.003713 187 C 10 ZZ -0.000684 0.001047 0.000117 0.002279 -0.001194 188 C 10 XY 0.005255 0.010509 -0.000261 0.003476 0.001691 189 C 10 XZ -0.000035 -0.000117 -0.003808 0.000035 0.000004 190 C 10 YZ 0.000018 -0.000020 0.001218 0.000003 0.000016 191 C 11 S 0.002866 0.003414 -0.000374 -0.013697 0.003898 192 C 11 S 0.004519 0.005603 -0.000602 -0.022135 0.006278 193 C 11 X 0.022577 0.039124 -0.000844 -0.062687 -0.003042 194 C 11 Y 0.008568 -0.027782 0.001120 0.027447 -0.014482 195 C 11 Z -0.000341 0.001471 0.070454 -0.000026 -0.000230 196 C 11 S -0.012081 -0.016819 0.001555 0.063315 -0.018146 197 C 11 X 0.032241 0.054541 -0.001200 -0.092673 -0.000919 198 C 11 Y 0.011425 -0.040486 0.001514 0.042656 -0.018709 199 C 11 Z -0.000550 0.002386 0.110982 -0.000049 -0.000384 200 C 11 S -0.025159 -0.058382 0.006602 0.091088 -0.015121 201 C 11 X 0.016178 0.043835 0.000192 -0.043080 -0.039282 202 C 11 Y 0.008284 0.013216 -0.003070 -0.042275 0.026907 203 C 11 Z -0.000231 0.001655 0.068951 -0.000185 -0.000133 204 C 11 XX 0.004651 0.001196 0.000115 -0.003153 0.003224 205 C 11 YY -0.005662 0.000030 0.000146 -0.000511 -0.003897 206 C 11 ZZ 0.000658 0.001058 -0.000378 -0.002234 0.001198 207 C 11 XY -0.005518 0.010416 -0.000239 -0.003407 -0.001703 208 C 11 XZ 0.000041 -0.000016 0.003783 0.000075 0.000016 209 C 11 YZ -0.000010 -0.000046 -0.001244 -0.000022 -0.000028 210 C 12 S -0.000525 -0.005186 0.000196 0.001548 -0.004681 211 C 12 S -0.000869 -0.008152 0.000313 0.002401 -0.006729 212 C 12 X 0.085339 0.058051 -0.001808 -0.014004 0.037350 213 C 12 Y 0.039404 0.011286 -0.000324 0.004418 -0.076033 214 C 12 Z 0.000997 0.001467 0.026676 -0.000139 0.000391 215 C 12 S 0.003059 0.023442 -0.000813 -0.007292 0.023184 216 C 12 X 0.120261 0.081356 -0.002775 -0.023747 0.056721 217 C 12 Y 0.056798 0.011966 -0.000348 0.007896 -0.126151 218 C 12 Z 0.001418 0.002255 0.043204 -0.000221 0.000556 219 C 12 S -0.038169 0.054805 -0.003469 -0.005675 0.080922 220 C 12 X 0.113558 0.075408 -0.000444 0.006530 0.047545 221 C 12 Y 0.030000 0.032484 -0.000912 -0.006231 -0.004382 222 C 12 Z 0.001389 0.001434 0.024313 -0.000123 0.000652 223 C 12 XX -0.001872 0.000397 0.000198 0.006281 0.000287 224 C 12 YY 0.001064 -0.000362 -0.000053 -0.008435 0.010249 225 C 12 ZZ 0.000305 0.000133 -0.000060 0.000364 0.000269 226 C 12 XY 0.001213 -0.006817 0.000140 -0.008481 -0.010054 227 C 12 XZ -0.000078 -0.000148 -0.003953 0.000113 -0.000034 228 C 12 YZ 0.000007 -0.000043 0.000688 -0.000081 -0.000048 229 C 13 S 0.000643 -0.005150 0.000127 -0.001594 0.004734 230 C 13 S 0.001049 -0.008093 0.000197 -0.002465 0.006766 231 C 13 X 0.086680 -0.055904 0.001272 -0.015027 0.039528 232 C 13 Y 0.039493 -0.010357 0.000281 0.005137 -0.081284 233 C 13 Z 0.000410 0.000270 0.026860 -0.000077 0.000339 234 C 13 S -0.003594 0.023279 -0.000589 0.007502 -0.023578 235 C 13 X 0.122150 -0.078323 0.001685 -0.025226 0.060131 236 C 13 Y 0.056825 -0.010660 0.000309 0.009133 -0.134735 237 C 13 Z 0.000485 0.000546 0.043497 -0.000129 0.000488 238 C 13 S 0.036652 0.055313 -0.001764 0.007402 -0.083629 239 C 13 X 0.115256 -0.072723 0.001745 0.005657 0.050081 240 C 13 Y 0.030783 -0.031552 0.000466 -0.006427 -0.006124 241 C 13 Z 0.000851 0.000142 0.024484 0.000129 0.000258 242 C 13 XX 0.001831 0.000483 -0.000167 -0.006282 -0.000311 243 C 13 YY -0.001054 -0.000442 0.000003 0.008542 -0.010931 244 C 13 ZZ -0.000314 0.000139 0.000104 -0.000357 -0.000307 245 C 13 XY -0.001035 -0.006930 0.000140 0.008413 0.010472 246 C 13 XZ 0.000180 -0.000008 0.003980 -0.000111 0.000014 247 C 13 YZ 0.000081 -0.000118 -0.000689 0.000068 0.000005 248 C 14 S 0.000814 0.008244 -0.000289 0.002377 0.004788 249 C 14 S 0.001280 0.013079 -0.000459 0.003764 0.007753 250 C 14 X 0.087891 0.051336 -0.001414 -0.016026 0.013221 251 C 14 Y 0.016071 0.025287 -0.000452 0.037414 -0.081896 252 C 14 Z 0.000372 0.000860 0.023716 -0.000310 0.000262 253 C 14 S -0.002485 -0.035210 0.001217 -0.011807 -0.016971 254 C 14 X 0.126369 0.072470 -0.002038 -0.024752 0.016809 255 C 14 Y 0.023396 0.034367 -0.000609 0.049837 -0.113144 256 C 14 Z 0.000477 0.001302 0.037816 -0.000498 0.000382 257 C 14 S -0.014197 -0.064453 0.002971 -0.009846 -0.068328 258 C 14 X 0.052892 0.039849 -0.001266 0.009812 -0.000309 259 C 14 Y 0.010016 0.033758 -0.001020 0.027575 -0.031070 260 C 14 Z 0.000272 0.000756 0.020916 -0.000092 0.000191 261 C 14 XX 0.004527 0.002014 -0.000092 -0.006912 0.003030 262 C 14 YY -0.004157 -0.001213 0.000081 0.007031 -0.001772 263 C 14 ZZ 0.000261 0.000776 -0.000050 0.000001 0.001190 264 C 14 XY -0.006703 0.002258 -0.000023 0.006370 0.010007 265 C 14 XZ 0.000015 -0.000052 -0.002502 0.000001 0.000006 266 C 14 YZ -0.000005 -0.000101 -0.005513 0.000093 0.000058 267 C 15 S -0.001018 0.008224 -0.000198 -0.002306 -0.004823 268 C 15 S -0.001604 0.013047 -0.000313 -0.003650 -0.007817 269 C 15 X 0.088924 -0.049332 0.001332 -0.016076 0.014470 270 C 15 Y 0.016680 -0.025394 0.000494 0.038198 -0.087607 271 C 15 Z 0.001329 -0.000243 0.023908 -0.000382 0.000386 272 C 15 S 0.003351 -0.035167 0.000819 0.011540 0.016883 273 C 15 X 0.127862 -0.069612 0.001750 -0.024813 0.018489 274 C 15 Y 0.024231 -0.034470 0.000619 0.050907 -0.120987 275 C 15 Z 0.001948 -0.000276 0.038112 -0.000628 0.000562 276 C 15 S 0.015938 -0.063880 0.002231 0.008562 0.070605 277 C 15 X 0.053685 -0.038746 0.002029 0.009602 0.000197 278 C 15 Y 0.010927 -0.033763 0.000851 0.027595 -0.034061 279 C 15 Z 0.000800 -0.000107 0.021084 0.000071 0.000029 280 C 15 XX -0.004589 0.001881 -0.000050 0.006927 -0.003243 281 C 15 YY 0.004204 -0.001087 0.000025 -0.007052 0.001949 282 C 15 ZZ -0.000285 0.000766 -0.000022 0.000018 -0.001246 283 C 15 XY 0.006696 0.002375 -0.000099 -0.006242 -0.010445 284 C 15 XZ -0.000209 0.000165 0.002503 0.000081 -0.000067 285 C 15 YZ 0.000078 0.000181 0.005544 -0.000145 -0.000089 286 C 16 S 0.003901 0.009677 -0.000280 0.002872 0.012714 287 C 16 S 0.006189 0.015369 -0.000447 0.004511 0.020294 288 C 16 X -0.043773 0.002911 0.000382 0.061157 0.041868 289 C 16 Y -0.074836 -0.066895 0.001446 -0.028167 -0.011707 290 C 16 Z -0.000490 0.000508 0.013621 0.000870 0.000631 291 C 16 S -0.015342 -0.041334 0.001155 -0.014735 -0.054531 292 C 16 X -0.061687 0.003285 0.000502 0.084502 0.057762 293 C 16 Y -0.105210 -0.095166 0.002039 -0.042393 -0.015015 294 C 16 Z -0.000661 0.000785 0.021373 0.001197 0.000870 295 C 16 S -0.045029 -0.088170 0.002609 -0.000619 -0.126831 296 C 16 X -0.028787 0.022464 -0.000751 0.043027 0.071905 297 C 16 Y -0.033726 -0.030827 0.001426 -0.011925 -0.004728 298 C 16 Z -0.000405 0.000678 0.011816 0.000687 0.000971 299 C 16 XX 0.001065 -0.000974 0.000099 0.002832 -0.005566 300 C 16 YY -0.000655 0.001860 -0.000102 -0.002866 0.007809 301 C 16 ZZ 0.000424 0.000838 -0.000084 -0.000221 0.001327 302 C 16 XY 0.004571 0.008213 -0.000182 0.006636 -0.001976 303 C 16 XZ -0.000021 -0.000124 -0.002716 0.000059 -0.000101 304 C 16 YZ 0.000076 0.000089 -0.000632 0.000075 -0.000005 305 C 17 S -0.004072 0.009552 -0.000270 -0.002724 -0.013263 306 C 17 S -0.006465 0.015173 -0.000427 -0.004273 -0.021169 307 C 17 X -0.043514 -0.004463 0.000180 0.060925 0.044763 308 C 17 Y -0.076270 0.065199 -0.001867 -0.027617 -0.011851 309 C 17 Z -0.000940 0.000550 0.013687 0.000771 0.000425 310 C 17 S 0.016047 -0.040860 0.001159 0.014142 0.056908 311 C 17 X -0.061353 -0.005445 0.000195 0.084159 0.061759 312 C 17 Y -0.107344 0.092859 -0.002676 -0.041643 -0.015048 313 C 17 Z -0.001337 0.000859 0.021480 0.001041 0.000555 314 C 17 S 0.046933 -0.086501 0.002540 -0.001274 0.132235 315 C 17 X -0.027990 -0.023383 0.000634 0.042206 0.075918 316 C 17 Y -0.034470 0.030083 -0.000982 -0.011518 -0.004970 317 C 17 Z -0.000820 0.000401 0.011892 0.000565 0.000561 318 C 17 XX -0.001076 -0.000961 -0.000027 -0.002898 0.005873 319 C 17 YY 0.000620 0.001832 0.000066 0.002986 -0.008190 320 C 17 ZZ -0.000453 0.000828 -0.000032 0.000242 -0.001391 321 C 17 XY -0.004786 0.008156 -0.000168 -0.006611 0.002340 322 C 17 XZ 0.000087 0.000078 0.002733 -0.000218 -0.000048 323 C 17 YZ 0.000152 -0.000084 0.000631 0.000030 0.000028 324 C 18 S -0.003891 -0.004899 0.000240 0.006984 -0.008543 325 C 18 S -0.006230 -0.007938 0.000386 0.011046 -0.013721 326 C 18 X -0.076541 -0.014556 0.000263 0.042669 -0.000485 327 C 18 Y 0.040589 0.079833 -0.001652 0.065964 0.034485 328 C 18 Z -0.000769 0.000207 0.013382 0.000340 0.000161 329 C 18 S 0.017040 0.019047 -0.000969 -0.033061 0.035522 330 C 18 X -0.105948 -0.020224 0.000341 0.058919 -0.003750 331 C 18 Y 0.056022 0.112031 -0.002302 0.093660 0.050333 332 C 18 Z -0.001097 0.000342 0.020917 0.000470 0.000231 333 C 18 S 0.015181 0.043213 -0.002507 -0.034881 0.088703 334 C 18 X -0.063336 -0.019482 0.000494 0.040243 -0.012500 335 C 18 Y 0.028032 0.045093 -0.000392 0.049028 -0.002119 336 C 18 Z -0.000636 0.000118 0.011948 0.000271 0.000059 337 C 18 XX 0.001327 0.001357 0.000033 0.002325 0.007472 338 C 18 YY -0.001878 -0.003002 0.000031 -0.001944 -0.009604 339 C 18 ZZ -0.000472 -0.000974 0.000028 -0.000078 -0.001008 340 C 18 XY 0.001593 0.004111 -0.000128 -0.000131 0.008769 341 C 18 XZ -0.000029 -0.000040 -0.002170 0.000088 0.000057 342 C 18 YZ 0.000055 0.000062 -0.001254 0.000035 0.000081 343 C 19 S 0.003982 -0.004728 0.000126 -0.007098 0.009024 344 C 19 S 0.006380 -0.007664 0.000204 -0.011233 0.014490 345 C 19 X -0.076796 0.012687 -0.001022 0.042478 -0.001730 346 C 19 Y 0.042271 -0.079138 0.001915 0.065270 0.035360 347 C 19 Z -0.000825 0.000151 0.013487 0.000830 0.000184 348 C 19 S -0.017365 0.018302 -0.000489 0.033509 -0.037612 349 C 19 X -0.106224 0.017551 -0.001450 0.058720 -0.005674 350 C 19 Y 0.058315 -0.111064 0.002687 0.092691 0.051696 351 C 19 Z -0.001142 0.000226 0.021077 0.001175 0.000269 352 C 19 S -0.016325 0.042371 -0.000570 0.036123 -0.092963 353 C 19 X -0.063802 0.017758 -0.000772 0.040238 -0.013544 354 C 19 Y 0.028824 -0.044749 0.000573 0.049055 -0.002874 355 C 19 Z -0.000638 0.000303 0.012052 0.000772 -0.000226 356 C 19 XX -0.001290 0.001300 -0.000164 -0.002275 -0.008033 357 C 19 YY 0.001901 -0.002913 0.000088 0.001821 0.010263 358 C 19 ZZ 0.000495 -0.000953 0.000122 0.000063 0.001037 359 C 19 XY -0.001652 0.004020 -0.000051 0.000248 -0.009161 360 C 19 XZ -0.000192 0.000150 0.002181 0.000006 -0.000173 361 C 19 YZ 0.000078 -0.000093 0.001262 0.000169 -0.000024 362 H 20 S 0.029161 0.047331 -0.000790 0.049236 0.008159 363 H 20 S 0.040568 0.068400 -0.001772 0.065639 0.008914 364 H 20 S 0.013116 0.036324 -0.000987 0.011844 0.008303 365 H 20 X 0.003537 0.004542 -0.000039 0.004872 -0.001520 366 H 20 Y -0.001546 -0.001961 -0.000050 -0.005157 -0.001646 367 H 20 Z -0.000071 0.000085 0.006849 -0.000165 0.000005 368 H 21 S -0.030223 0.047087 -0.001557 -0.048991 -0.008344 369 H 21 S -0.042082 0.068093 -0.001608 -0.065264 -0.008994 370 H 21 S -0.013944 0.036250 -0.000561 -0.011464 -0.008093 371 H 21 X 0.003650 -0.004506 0.000253 0.004905 -0.001603 372 H 21 Y -0.001584 0.001965 -0.000091 -0.005131 -0.001776 373 H 21 Z -0.000062 0.000236 0.006848 -0.000161 0.000023 374 CL22 S 0.000370 -0.000938 0.000029 0.000687 -0.005076 375 CL22 S 0.001063 -0.002704 0.000084 0.001974 -0.014611 376 CL22 S -0.002216 0.005711 -0.000178 -0.004103 0.030575 377 CL22 S -0.004401 0.010773 -0.000336 -0.008259 0.060067 378 CL22 S 0.006842 -0.016458 0.000506 0.012924 -0.091925 379 CL22 S 0.007362 -0.023480 0.000705 0.012602 -0.126577 380 CL22 X -0.033149 -0.022307 0.000609 -0.017034 0.032578 381 CL22 Y -0.004538 -0.029064 0.000970 0.009137 -0.111389 382 CL22 Z -0.000350 -0.000735 -0.013177 -0.000109 -0.000234 383 CL22 X -0.005671 -0.003742 0.000099 -0.002907 0.005729 384 CL22 Y -0.000758 -0.005056 0.000168 0.001622 -0.019513 385 CL22 Z -0.000060 -0.000124 -0.002222 -0.000018 -0.000040 386 CL22 X 0.031989 0.021157 -0.000559 0.016490 -0.032431 387 CL22 Y 0.004324 0.028644 -0.000955 -0.009086 0.110807 388 CL22 Z 0.000337 0.000702 0.012539 0.000103 0.000229 389 CL22 X 0.055999 0.039059 -0.001142 0.029572 -0.053727 390 CL22 Y 0.007597 0.047621 -0.001594 -0.015638 0.182828 391 CL22 Z 0.000596 0.001265 0.022838 0.000199 0.000381 392 CL22 X 0.014179 0.009786 -0.000369 0.011337 -0.023887 393 CL22 Y -0.000301 0.016504 -0.000660 -0.007140 0.073721 394 CL22 Z 0.000108 0.000481 0.009326 0.000070 0.000185 395 CL22 XX -0.006331 -0.005796 0.000202 -0.001483 -0.000678 396 CL22 YY 0.004440 0.009794 -0.000325 -0.002392 0.027357 397 CL22 ZZ 0.000173 -0.000749 0.000019 0.000314 -0.003626 398 CL22 XY 0.009422 0.004452 -0.000116 0.003238 -0.010882 399 CL22 XZ -0.000041 -0.000098 -0.001920 0.000002 -0.000021 400 CL22 YZ 0.000111 0.000214 0.003860 0.000019 0.000071 401 CL23 S -0.000335 -0.000941 0.000020 -0.000751 0.005401 402 CL23 S -0.000964 -0.002713 0.000057 -0.002159 0.015547 403 CL23 S 0.002007 0.005731 -0.000119 0.004492 -0.032533 404 CL23 S 0.004007 0.010814 -0.000239 0.009011 -0.063925 405 CL23 S -0.006226 -0.016515 0.000342 -0.014096 0.097826 406 CL23 S -0.006565 -0.023597 0.000671 -0.014147 0.134896 407 CL23 X -0.033604 0.021626 -0.000536 -0.017241 0.035082 408 CL23 Y -0.005385 0.028925 -0.000587 0.010477 -0.118322 409 CL23 Z -0.000092 -0.000056 -0.013276 -0.000115 -0.000425 410 CL23 X -0.005747 0.003626 -0.000092 -0.002946 0.006168 411 CL23 Y -0.000905 0.005032 -0.000104 0.001856 -0.020727 412 CL23 Z -0.000016 -0.000008 -0.002238 -0.000020 -0.000073 413 CL23 X 0.032420 -0.020500 0.000521 0.016706 -0.034920 414 CL23 Y 0.005157 -0.028513 0.000590 -0.010408 0.117706 415 CL23 Z 0.000092 0.000046 0.012635 0.000114 0.000415 416 CL23 X 0.056797 -0.037915 0.000890 0.029873 -0.057845 417 CL23 Y 0.008988 -0.047374 0.000907 -0.017860 0.194199 418 CL23 Z 0.000142 0.000126 0.023009 0.000185 0.000711 419 CL23 X 0.014367 -0.009532 0.000282 0.011587 -0.025723 420 CL23 Y 0.000189 -0.016493 0.000276 -0.007944 0.078205 421 CL23 Z -0.000044 0.000040 0.009396 0.000069 0.000373 422 CL23 XX 0.006464 -0.005657 0.000097 0.001437 0.000620 423 CL23 YY -0.004711 0.009677 -0.000204 0.002746 -0.029027 424 CL23 ZZ -0.000146 -0.000750 -0.000001 -0.000365 0.003854 425 CL23 XY -0.009503 0.004247 -0.000120 -0.003307 0.011623 426 CL23 XZ 0.000001 0.000019 0.001933 -0.000001 0.000043 427 CL23 YZ -0.000030 -0.000021 -0.003888 -0.000013 -0.000137 428 H 24 S -0.011115 -0.003672 0.000293 0.030599 -0.073163 429 H 24 S -0.015538 -0.005635 0.000392 0.044607 -0.109299 430 H 24 S -0.004040 -0.003257 0.000177 0.022157 -0.048915 431 H 24 X 0.004269 0.002318 -0.000062 0.000133 -0.003477 432 H 24 Y 0.003086 0.001191 -0.000036 -0.003575 0.007581 433 H 24 Z 0.000007 0.000060 0.001912 -0.000002 -0.000038 434 H 25 S 0.011124 -0.003030 0.000270 -0.031314 0.078025 435 H 25 S 0.015579 -0.004721 0.000286 -0.045658 0.116495 436 H 25 S 0.004102 -0.002910 0.000080 -0.022691 0.051993 437 H 25 X 0.004323 -0.002241 0.000027 0.000172 -0.003679 438 H 25 Y 0.003102 -0.001081 0.000045 -0.003642 0.008100 439 H 25 Z 0.000074 -0.000001 0.001927 -0.000016 -0.000018 440 H 26 S -0.027069 0.000529 0.000568 0.048858 0.019288 441 H 26 S -0.035262 0.000685 0.000948 0.068056 0.025286 442 H 26 S -0.009981 -0.002365 0.000514 0.026990 -0.003664 443 H 26 X 0.002449 -0.001206 -0.000074 -0.006007 -0.002946 444 H 26 Y -0.005540 -0.003918 0.000097 0.000034 0.000395 445 H 26 Z 0.000052 0.000013 0.000958 -0.000102 -0.000042 446 H 27 S 0.026911 0.001586 -0.000327 -0.048796 -0.020924 447 H 27 S 0.035072 0.002098 -0.000470 -0.067997 -0.027496 448 H 27 S 0.009999 -0.001892 -0.000064 -0.027119 0.003576 449 H 27 X 0.002412 0.001308 -0.000103 -0.005982 -0.003161 450 H 27 Y -0.005625 0.003784 -0.000095 0.000051 0.000477 451 H 27 Z 0.000066 0.000066 0.000964 -0.000189 -0.000096 452 H 28 S -0.011023 0.045293 -0.001029 0.054160 0.031129 453 H 28 S -0.013374 0.066060 -0.001547 0.076086 0.047277 454 H 28 S -0.004525 0.025555 -0.000676 0.027505 0.023614 455 H 28 X -0.002540 -0.006306 0.000132 -0.004762 -0.003254 456 H 28 Y 0.003953 -0.001840 0.000036 -0.004406 -0.001476 457 H 28 Z -0.000024 -0.000060 0.000891 -0.000073 -0.000034 458 H 29 S 0.010036 0.045656 -0.000797 -0.053502 -0.031570 459 H 29 S 0.011928 0.066502 -0.001320 -0.075122 -0.048002 460 H 29 S 0.003969 0.025687 -0.000548 -0.027093 -0.024104 461 H 29 X -0.002677 0.006252 -0.000166 -0.004686 -0.003346 462 H 29 Y 0.003900 0.001944 -0.000004 -0.004364 -0.001447 463 H 29 Z -0.000038 0.000037 0.000894 0.000010 0.000004 464 O 30 S -0.002786 -0.006653 -0.000266 -0.013918 0.004472 465 O 30 S -0.004677 -0.011096 -0.000438 -0.023061 0.007341 466 O 30 X 0.009934 -0.043942 0.001178 -0.048783 0.002959 467 O 30 Y -0.004397 -0.029188 -0.001144 -0.048500 0.024858 468 O 30 Z -0.000324 0.001501 0.052718 -0.000360 0.000040 469 O 30 S 0.013795 0.032163 0.001351 0.069691 -0.022811 470 O 30 X 0.015019 -0.063434 0.001710 -0.070515 0.004219 471 O 30 Y -0.007630 -0.041527 -0.001626 -0.067550 0.033923 472 O 30 Z -0.000489 0.002239 0.078438 -0.000525 0.000054 473 O 30 S 0.015411 0.044550 0.001331 0.076315 -0.019328 474 O 30 X 0.010428 -0.048505 0.001305 -0.054921 0.007929 475 O 30 Y -0.005074 -0.028261 -0.001277 -0.052012 0.028459 476 O 30 Z -0.000358 0.001670 0.058318 -0.000378 -0.000024 477 O 30 XX -0.000287 0.000417 0.000019 0.000111 -0.001112 478 O 30 YY -0.001518 -0.003903 -0.000170 -0.005284 0.002379 479 O 30 ZZ 0.000150 0.000575 0.000107 0.001482 -0.000923 480 O 30 XY 0.001628 -0.004408 0.000122 -0.006497 0.000369 481 O 30 XZ 0.000008 -0.000027 0.000143 -0.000023 0.000004 482 O 30 YZ -0.000051 0.000197 0.007560 -0.000052 0.000010 61 62 63 64 65 -0.4553 -0.4508 -0.4453 -0.4403 -0.4393 A A A A A 1 O 1 S 0.000943 -0.000451 -0.004913 -0.027677 -0.025636 2 O 1 S 0.001491 -0.000741 -0.008231 -0.045877 -0.042483 3 O 1 X -0.016185 0.001171 0.079584 0.012115 0.005993 4 O 1 Y -0.002908 0.002051 0.027216 0.151229 0.144247 5 O 1 Z -0.000011 -0.055753 0.000329 -0.000913 -0.000569 6 O 1 S -0.005359 0.002308 0.023406 0.138474 0.128310 7 O 1 X -0.023625 0.001682 0.116827 0.016654 0.007453 8 O 1 Y -0.003366 0.002818 0.038145 0.210517 0.200390 9 O 1 Z -0.000046 -0.083204 0.000515 -0.001275 -0.000745 10 O 1 S 0.003296 0.001999 0.033111 0.163464 0.153432 11 O 1 X -0.020113 0.001457 0.088264 0.015987 0.009338 12 O 1 Y -0.004513 0.002226 0.027573 0.166377 0.158766 13 O 1 Z 0.000066 -0.061746 0.000290 -0.001173 -0.000842 14 O 1 XX 0.000016 0.000075 -0.000132 0.004394 0.004318 15 O 1 YY -0.000409 -0.000165 -0.003036 -0.016854 -0.015896 16 O 1 ZZ -0.000279 0.000050 0.000531 0.004913 0.004744 17 O 1 XY 0.002243 -0.000151 -0.009893 -0.001199 -0.000238 18 O 1 XZ -0.000007 0.000616 0.000024 0.000010 0.000001 19 O 1 YZ 0.000006 0.007609 -0.000043 0.000132 0.000081 20 N 2 S -0.000034 0.000360 0.003484 -0.000376 0.005630 21 N 2 S -0.000100 0.000581 0.005590 -0.000573 0.009085 22 N 2 X -0.029357 0.000559 -0.037929 0.003893 0.030796 23 N 2 Y -0.014021 -0.000259 -0.011414 -0.034361 0.033649 24 N 2 Z 0.000599 0.082858 -0.001612 0.000506 -0.001217 25 N 2 S 0.000820 -0.001716 -0.018807 0.001374 -0.029056 26 N 2 X -0.045576 0.000863 -0.055261 0.005325 0.044028 27 N 2 Y -0.020165 -0.000390 -0.019284 -0.049721 0.051576 28 N 2 Z 0.000908 0.126434 -0.002474 0.000821 -0.001826 29 N 2 S -0.005926 -0.001897 -0.001428 0.029440 -0.010502 30 N 2 X -0.021378 0.000040 -0.022044 0.014960 0.045460 31 N 2 Y -0.002156 0.000290 -0.015663 -0.065617 0.021595 32 N 2 Z 0.000663 0.101211 -0.002111 0.000535 -0.001542 33 N 2 XX -0.002477 -0.000181 -0.007351 0.001436 0.001529 34 N 2 YY 0.001326 0.000070 0.007937 -0.000866 -0.000757 35 N 2 ZZ 0.000359 0.000133 -0.000896 -0.000033 -0.000823 36 N 2 XY 0.002181 -0.000121 -0.002834 0.001556 -0.000224 37 N 2 XZ 0.000001 0.006031 -0.000115 0.000040 -0.000055 38 N 2 YZ -0.000035 -0.004632 0.000125 -0.000147 0.000110 39 N 3 S -0.000208 0.000308 0.003500 0.000342 0.005678 40 N 3 S -0.000376 0.000496 0.005615 0.000517 0.009163 41 N 3 X 0.028272 -0.000849 0.037960 0.005172 -0.030273 42 N 3 Y 0.013502 0.000143 0.011902 -0.033522 -0.034413 43 N 3 Z -0.000589 -0.082410 0.001356 0.001002 0.001577 44 N 3 S 0.001706 -0.001494 -0.018901 -0.001204 -0.029282 45 N 3 X 0.043836 -0.001346 0.055313 0.007157 -0.043283 46 N 3 Y 0.019421 0.000175 0.019985 -0.048411 -0.052674 47 N 3 Z -0.000915 -0.125752 0.002065 0.001538 0.002384 48 N 3 S -0.006096 -0.000970 -0.001078 -0.029370 -0.011414 49 N 3 X 0.020815 -0.000468 0.021898 0.016330 -0.044713 50 N 3 Y 0.001741 0.000107 0.016760 -0.064865 -0.022887 51 N 3 Z -0.000510 -0.100656 0.001895 0.001162 0.001918 52 N 3 XX -0.002389 -0.000141 -0.007330 -0.001570 0.001487 53 N 3 YY 0.001304 0.000067 0.007919 0.001003 -0.000719 54 N 3 ZZ 0.000368 0.000088 -0.000901 0.000035 -0.000821 55 N 3 XY 0.002079 -0.000107 -0.002822 -0.001596 -0.000272 56 N 3 XZ 0.000014 0.006020 -0.000077 -0.000059 -0.000100 57 N 3 YZ -0.000037 -0.004606 0.000114 0.000149 0.000116 58 C 4 S 0.000597 -0.000019 0.005265 0.003630 -0.006748 59 C 4 S 0.000981 -0.000017 0.008639 0.005386 -0.010493 60 C 4 X 0.000604 0.002875 0.118981 -0.015171 -0.007554 61 C 4 Y 0.022301 -0.000263 -0.004263 0.030486 -0.037153 62 C 4 Z 0.000094 0.040139 -0.002274 0.000520 -0.000175 63 C 4 S 0.000162 -0.000011 -0.021344 -0.020657 0.027281 64 C 4 X -0.000109 0.004156 0.169432 -0.018366 -0.009485 65 C 4 Y 0.033180 -0.000368 -0.010869 0.045546 -0.053016 66 C 4 Z 0.000143 0.061588 -0.003334 0.000846 -0.000214 67 C 4 S -0.024961 0.004454 -0.001887 0.078342 0.111284 68 C 4 X -0.019560 0.005183 0.092370 -0.197229 0.052646 69 C 4 Y 0.053351 -0.002257 0.001573 -0.028337 -0.064804 70 C 4 Z 0.000303 0.044351 -0.002048 0.002140 -0.001153 71 C 4 XX -0.003611 0.000317 -0.003910 -0.009039 0.012696 72 C 4 YY 0.004169 0.000086 0.007361 0.003665 -0.012708 73 C 4 ZZ 0.000267 -0.000302 0.000265 -0.001639 0.000946 74 C 4 XY 0.002767 -0.000231 -0.016898 -0.000822 -0.006141 75 C 4 XZ 0.000086 0.014795 -0.000325 0.000070 -0.000241 76 C 4 YZ -0.000035 0.006193 0.000015 0.000046 0.000017 77 C 5 S 0.000611 -0.000032 0.005315 -0.003417 -0.006874 78 C 5 S 0.001007 -0.000039 0.008711 -0.005048 -0.010685 79 C 5 X -0.000963 -0.002952 -0.118742 -0.017165 0.007207 80 C 5 Y -0.021421 0.000365 0.003835 0.029816 0.037786 81 C 5 Z -0.000074 -0.039730 0.002320 0.000690 0.000245 82 C 5 S 0.000098 -0.000004 -0.021640 0.019792 0.027932 83 C 5 X -0.000236 -0.004200 -0.169133 -0.021194 0.009022 84 C 5 Y -0.031903 0.000602 0.010229 0.044659 0.053962 85 C 5 Z -0.000102 -0.060943 0.003456 0.000986 0.000343 86 C 5 S -0.025740 0.004827 -0.000459 -0.080399 0.110100 87 C 5 X 0.014941 -0.006083 -0.088793 -0.197683 -0.056498 88 C 5 Y -0.052552 0.002549 -0.000968 -0.029462 0.064306 89 C 5 Z -0.000367 -0.043940 0.001953 0.003170 0.001444 90 C 5 XX -0.003406 0.000413 -0.004066 0.008739 0.012830 91 C 5 YY 0.004057 0.000058 0.007416 -0.003307 -0.012745 92 C 5 ZZ 0.000266 -0.000367 0.000244 0.001625 0.000979 93 C 5 XY 0.002911 -0.000211 -0.016913 0.000667 -0.006172 94 C 5 XZ 0.000101 0.014800 -0.000367 -0.000127 -0.000292 95 C 5 YZ -0.000051 0.006176 0.000068 -0.000105 -0.000017 96 C 6 S 0.009800 0.000251 0.002821 0.000517 0.002004 97 C 6 S 0.015623 0.000389 0.004409 0.000535 0.003474 98 C 6 X -0.033508 0.000546 0.049351 0.031268 -0.033614 99 C 6 Y -0.008526 -0.000618 0.017035 0.038813 -0.044811 100 C 6 Z -0.000047 0.068125 -0.000836 0.000471 -0.001108 101 C 6 S -0.040339 -0.001272 -0.014549 -0.001913 -0.009829 102 C 6 X -0.047754 0.000719 0.078074 0.043113 -0.043838 103 C 6 Y -0.008543 -0.000874 0.027962 0.058665 -0.067186 104 C 6 Z -0.000035 0.108207 -0.001350 0.000657 -0.001653 105 C 6 S -0.108833 0.001719 -0.015955 -0.065050 0.026073 106 C 6 X -0.016261 -0.001603 -0.059897 0.102966 -0.181082 107 C 6 Y -0.077562 -0.000896 0.001849 0.000510 -0.009386 108 C 6 Z -0.000304 0.066103 -0.001424 0.000550 -0.001625 109 C 6 XX -0.009242 0.000055 0.003512 -0.008931 0.011134 110 C 6 YY 0.009994 -0.000358 -0.005651 0.004701 -0.006532 111 C 6 ZZ 0.001571 0.000133 -0.000472 0.000146 -0.000294 112 C 6 XY -0.003392 -0.000045 -0.006418 -0.000935 0.001279 113 C 6 XZ -0.000131 -0.004412 0.000090 0.000014 -0.000028 114 C 6 YZ -0.000016 0.003688 -0.000112 0.000084 -0.000135 115 C 7 S 0.009017 0.000101 0.002827 -0.000556 0.001936 116 C 7 S 0.014377 0.000161 0.004420 -0.000606 0.003368 117 C 7 X 0.031822 -0.000228 -0.049827 0.029915 0.034279 118 C 7 Y 0.008989 0.000629 -0.017790 0.037624 0.045176 119 C 7 Z 0.000243 -0.068182 0.000169 0.000560 0.001181 120 C 7 S -0.037039 -0.000610 -0.014582 0.002064 -0.009567 121 C 7 X 0.045393 -0.000243 -0.078761 0.041107 0.044721 122 C 7 Y 0.009493 0.000913 -0.029059 0.056847 0.067752 123 C 7 Z 0.000350 -0.108304 0.000195 0.000752 0.001719 124 C 7 S -0.100180 0.002900 -0.016711 0.065008 0.028933 125 C 7 X 0.015327 0.005376 0.058310 0.100720 0.183188 126 C 7 Y 0.072231 -0.000079 -0.001944 0.000007 0.008582 127 C 7 Z 0.000107 -0.066115 0.001355 0.001617 0.002590 128 C 7 XX -0.008598 0.000258 0.003387 0.008820 0.011308 129 C 7 YY 0.009343 -0.000222 -0.005576 -0.004732 -0.006669 130 C 7 ZZ 0.001469 -0.000054 -0.000458 -0.000152 -0.000307 131 C 7 XY -0.003067 -0.000068 -0.006455 0.000844 0.001298 132 C 7 XZ -0.000115 -0.004404 0.000058 0.000109 0.000109 133 C 7 YZ -0.000018 0.003692 -0.000177 -0.000065 -0.000086 134 C 8 S -0.013263 0.000113 0.000638 -0.008178 0.006712 135 C 8 S -0.021193 0.000189 0.001010 -0.013289 0.010734 136 C 8 X 0.046385 -0.000269 0.044778 0.002156 -0.030881 137 C 8 Y 0.021687 0.000671 0.024366 -0.025695 0.027011 138 C 8 Z 0.000609 0.077433 -0.001286 0.000290 -0.001056 139 C 8 S 0.057011 -0.000538 -0.006643 0.034827 -0.030758 140 C 8 X 0.065013 -0.000545 0.065190 0.004618 -0.045267 141 C 8 Y 0.032121 0.000965 0.034815 -0.036844 0.042201 142 C 8 Z 0.000971 0.120937 -0.002013 0.000456 -0.001653 143 C 8 S 0.140087 -0.001277 -0.010443 0.095033 -0.078667 144 C 8 X 0.067275 0.000019 0.077821 0.002222 0.026724 145 C 8 Y -0.028473 0.000390 0.040329 -0.057980 0.076795 146 C 8 Z 0.000426 0.079021 -0.001148 0.000373 -0.000709 147 C 8 XX 0.002159 0.000054 -0.005875 -0.001832 0.001884 148 C 8 YY -0.004194 0.000113 0.004540 -0.001356 -0.000355 149 C 8 ZZ -0.000457 -0.000034 0.000201 -0.001148 -0.000662 150 C 8 XY 0.010138 0.000110 0.000190 -0.003521 0.001866 151 C 8 XZ -0.000013 -0.005774 0.000063 -0.000077 0.000102 152 C 8 YZ 0.000036 -0.005412 0.000049 -0.000040 0.000054 153 C 9 S -0.012164 0.000253 0.000507 0.008073 0.006816 154 C 9 S -0.019433 0.000407 0.000796 0.013121 0.010905 155 C 9 X -0.043870 0.000473 -0.044888 0.000811 0.030508 156 C 9 Y -0.020854 -0.000951 -0.023788 -0.025594 -0.027467 157 C 9 Z -0.000515 -0.077332 0.001123 0.000702 0.001440 158 C 9 S 0.052297 -0.001137 -0.006096 -0.034394 -0.031163 159 C 9 X -0.061512 0.000891 -0.065407 0.002644 0.044749 160 C 9 Y -0.030820 -0.001366 -0.033949 -0.036608 -0.042796 161 C 9 Z -0.000808 -0.120786 0.001757 0.001062 0.002172 162 C 9 S 0.128503 -0.002060 -0.008941 -0.093997 -0.080813 163 C 9 X -0.062554 -0.001646 -0.077844 0.001486 -0.026647 164 C 9 Y 0.025727 -0.003486 -0.039240 -0.057377 -0.078365 165 C 9 Z -0.000722 -0.078952 0.000969 0.000961 0.001563 166 C 9 XX 0.002044 0.000000 -0.005943 0.001649 0.001797 167 C 9 YY -0.003890 -0.000039 0.004532 0.001506 -0.000200 168 C 9 ZZ -0.000374 0.000094 0.000178 0.001166 -0.000621 169 C 9 XY 0.009702 0.000118 0.000103 0.003472 0.001884 170 C 9 XZ 0.000009 -0.005710 0.000092 0.000123 0.000132 171 C 9 YZ 0.000081 -0.005407 -0.000018 0.000088 0.000121 172 C 10 S -0.001858 0.000155 -0.001873 -0.011499 0.008868 173 C 10 S -0.002918 0.000266 -0.002754 -0.019035 0.014632 174 C 10 X 0.022700 -0.001186 -0.097731 -0.017038 0.021795 175 C 10 Y -0.004481 0.001840 0.042891 -0.106196 0.098965 176 C 10 Z 0.000028 0.069325 -0.000675 -0.000049 -0.000351 177 C 10 S 0.008320 -0.000581 0.008567 0.054121 -0.041059 178 C 10 X 0.034782 -0.001538 -0.139411 -0.023201 0.032153 179 C 10 Y -0.004607 0.002592 0.063391 -0.151206 0.139204 180 C 10 Z 0.000023 0.108836 -0.001161 -0.000044 -0.000653 181 C 10 S 0.022051 -0.005728 -0.041082 0.118137 -0.148512 182 C 10 X -0.011791 -0.000864 -0.109743 -0.006154 0.017797 183 C 10 Y 0.025020 -0.002737 -0.013105 0.065617 -0.066930 184 C 10 Z 0.000467 0.069758 -0.000717 0.000676 -0.000814 185 C 10 XX -0.001430 0.000115 0.001747 -0.013441 0.011452 186 C 10 YY 0.003294 0.000043 0.000101 0.007307 -0.008586 187 C 10 ZZ -0.000448 0.000144 0.001366 -0.006262 0.006024 188 C 10 XY 0.000072 -0.000023 0.002398 0.002983 -0.002316 189 C 10 XZ -0.000003 0.001591 0.000061 0.000045 -0.000083 190 C 10 YZ 0.000000 -0.000700 0.000004 0.000037 -0.000043 191 C 11 S -0.001434 0.000300 -0.002085 0.011336 0.009150 192 C 11 S -0.002235 0.000491 -0.003100 0.018768 0.015094 193 C 11 X -0.022468 0.001299 0.098055 -0.015131 -0.021880 194 C 11 Y 0.002869 -0.001827 -0.041113 -0.105109 -0.101185 195 C 11 Z -0.000020 -0.069126 0.000607 -0.000141 0.000239 196 C 11 S 0.006359 -0.001122 0.009568 -0.053385 -0.042400 197 C 11 X -0.034211 0.001830 0.139841 -0.020421 -0.032198 198 C 11 Y 0.002393 -0.002516 -0.060934 -0.149758 -0.142407 199 C 11 Z -0.000041 -0.108535 0.001018 -0.000198 0.000451 200 C 11 S 0.019792 -0.008736 -0.039047 -0.116471 -0.151385 201 C 11 X 0.009702 0.000861 0.109955 -0.004054 -0.017682 202 C 11 Y -0.022730 0.003940 0.011890 0.064724 0.068411 203 C 11 Z -0.000232 -0.069514 0.000731 -0.000113 0.000634 204 C 11 XX -0.001136 0.000051 0.001541 0.013239 0.011695 205 C 11 YY 0.003020 -0.000188 0.000242 -0.007170 -0.008732 206 C 11 ZZ -0.000325 0.000368 0.001262 0.006162 0.006137 207 C 11 XY -0.000001 -0.000089 0.002413 -0.002875 -0.002338 208 C 11 XZ 0.000021 0.001640 -0.000062 -0.000013 -0.000023 209 C 11 YZ 0.000022 -0.000668 0.000034 -0.000020 -0.000039 210 C 12 S -0.001835 -0.000111 -0.005760 -0.001354 -0.001050 211 C 12 S -0.002116 -0.000176 -0.009140 -0.002396 -0.001567 212 C 12 X 0.037810 -0.001637 -0.047735 -0.005771 0.011097 213 C 12 Y -0.085956 -0.000116 -0.026703 0.030195 -0.013828 214 C 12 Z 0.000519 0.046560 -0.001566 0.000236 -0.000737 215 C 12 S 0.010567 0.000547 0.024983 0.006844 0.002596 216 C 12 X 0.058864 -0.002541 -0.066074 -0.014698 0.021034 217 C 12 Y -0.140891 -0.000140 -0.042124 0.047974 -0.022452 218 C 12 Z 0.000771 0.074446 -0.002370 0.000300 -0.001080 219 C 12 S 0.060024 0.000661 0.107379 -0.044438 0.120751 220 C 12 X 0.041780 -0.001148 -0.076445 0.031562 -0.061263 221 C 12 Y -0.019814 -0.000075 0.001389 0.022360 0.006164 222 C 12 Z 0.000757 0.046815 -0.002111 0.000866 -0.002015 223 C 12 XX -0.000151 0.000100 -0.001355 0.005311 -0.007758 224 C 12 YY 0.011973 0.000021 0.001258 -0.007359 0.008050 225 C 12 ZZ 0.000461 -0.000093 -0.000517 -0.000142 -0.000372 226 C 12 XY -0.007364 0.000008 -0.007254 -0.004173 0.006395 227 C 12 XZ -0.000056 -0.004543 0.000087 0.000070 -0.000064 228 C 12 YZ -0.000013 0.000835 -0.000075 -0.000055 0.000049 229 C 13 S -0.001495 -0.000104 -0.005773 0.001260 -0.001077 230 C 13 S -0.001623 -0.000163 -0.009166 0.002240 -0.001607 231 C 13 X -0.035113 0.001672 0.047861 -0.004868 -0.011369 232 C 13 Y 0.081072 0.000440 0.026375 0.029922 0.014085 233 C 13 Z -0.000489 -0.046583 0.000842 0.000128 0.000667 234 C 13 S 0.008905 0.000459 0.025068 -0.006416 0.002703 235 C 13 X -0.054770 0.002448 0.066341 -0.013303 -0.021501 236 C 13 Y 0.132777 0.000597 0.041599 0.047559 0.022905 237 C 13 Z -0.000733 -0.074484 0.001234 0.000210 0.001067 238 C 13 S 0.054100 0.003548 0.106480 0.044011 0.121604 239 C 13 X -0.038722 0.002906 0.076025 0.031555 0.061472 240 C 13 Y 0.020044 -0.000028 -0.001487 0.022148 -0.005798 241 C 13 Z -0.000414 -0.046864 0.001267 0.000340 0.001534 242 C 13 XX -0.000093 0.000140 -0.001288 -0.005206 -0.007875 243 C 13 YY 0.011201 0.000060 0.001165 0.007184 0.008159 244 C 13 ZZ 0.000453 -0.000160 -0.000519 0.000135 -0.000368 245 C 13 XY -0.006769 0.000032 -0.007336 0.003961 0.006438 246 C 13 XZ -0.000028 -0.004541 0.000116 -0.000059 -0.000064 247 C 13 YZ 0.000036 0.000835 -0.000031 0.000066 0.000046 248 C 14 S 0.000812 -0.000079 -0.000566 0.003963 -0.001374 249 C 14 S 0.001433 -0.000128 -0.000907 0.006341 -0.002265 250 C 14 X 0.017418 -0.001010 -0.055607 -0.005876 0.002350 251 C 14 Y -0.094991 0.000095 -0.005335 0.020581 -0.004082 252 C 14 Z 0.000411 0.037079 -0.001050 0.000110 -0.000525 253 C 14 S 0.000801 0.000293 0.001642 -0.018130 0.006562 254 C 14 X 0.023070 -0.001459 -0.079846 -0.009587 0.004899 255 C 14 Y -0.130769 0.000154 -0.006845 0.027978 -0.004912 256 C 14 Z 0.000608 0.058527 -0.001571 0.000206 -0.000794 257 C 14 S -0.048016 0.001010 -0.025933 -0.003079 -0.038388 258 C 14 X 0.001698 -0.000710 -0.035830 -0.006311 0.010233 259 C 14 Y -0.045363 -0.000100 0.015813 0.024141 0.016576 260 C 14 Z 0.000331 0.033945 -0.000946 -0.000006 -0.000562 261 C 14 XX 0.003272 -0.000043 -0.005504 -0.000916 0.002492 262 C 14 YY -0.002444 0.000035 0.005183 0.001360 -0.003107 263 C 14 ZZ 0.001026 -0.000041 -0.000273 0.000235 -0.000115 264 C 14 XY 0.007688 0.000018 0.005128 0.004049 -0.005838 265 C 14 XZ -0.000003 -0.002304 0.000020 -0.000006 0.000024 266 C 14 YZ 0.000016 -0.007424 0.000169 -0.000003 0.000060 267 C 15 S 0.000526 -0.000090 -0.000525 -0.003919 -0.001384 268 C 15 S 0.000968 -0.000145 -0.000841 -0.006271 -0.002281 269 C 15 X -0.016483 0.000929 0.055557 -0.004563 -0.001747 270 C 15 Y 0.089536 0.000116 0.004972 0.020311 0.004200 271 C 15 Z -0.000521 -0.037129 0.001523 0.000236 0.000647 272 C 15 S 0.001769 0.000416 0.001445 0.017901 0.006595 273 C 15 X -0.021853 0.001469 0.079813 -0.007696 -0.004090 274 C 15 Y 0.123229 0.000147 0.006353 0.027602 0.005078 275 C 15 Z -0.000764 -0.058602 0.002302 0.000431 0.001023 276 C 15 S -0.043179 -0.001773 -0.025698 0.003267 -0.038457 277 C 15 X -0.002032 -0.000284 0.035789 -0.005267 -0.009977 278 C 15 Y 0.043526 -0.001095 -0.016167 0.023952 -0.016222 279 C 15 Z -0.000210 -0.034000 0.001163 0.000010 0.000353 280 C 15 XX 0.003027 -0.000088 -0.005537 0.000749 0.002445 281 C 15 YY -0.002290 0.000025 0.005225 -0.001184 -0.003061 282 C 15 ZZ 0.000945 0.000022 -0.000273 -0.000237 -0.000121 283 C 15 XY 0.007105 0.000015 0.005203 -0.003840 -0.005830 284 C 15 XZ 0.000059 -0.002293 -0.000114 0.000030 0.000044 285 C 15 YZ 0.000014 -0.007430 0.000201 -0.000004 0.000043 286 C 16 S 0.009895 -0.000026 0.003793 0.002608 -0.003370 287 C 16 S 0.015819 -0.000044 0.006080 0.004118 -0.005294 288 C 16 X 0.041395 -0.000289 0.029099 0.011299 -0.041159 289 C 16 Y -0.001044 0.000850 0.035294 -0.027708 0.029911 290 C 16 Z 0.000705 0.026754 -0.000258 0.000356 -0.001156 291 C 16 S -0.042226 0.000061 -0.017148 -0.011933 0.016821 292 C 16 X 0.057287 -0.000464 0.040901 0.014703 -0.055842 293 C 16 Y 0.000946 0.001203 0.048908 -0.041786 0.045574 294 C 16 Z 0.000987 0.041869 -0.000472 0.000522 -0.001686 295 C 16 S -0.105828 0.000611 -0.029240 -0.008373 -0.014189 296 C 16 X 0.067852 -0.000872 0.037607 0.004353 -0.016140 297 C 16 Y -0.003295 0.001050 0.016893 -0.002244 -0.007168 298 C 16 Z 0.000999 0.024127 -0.000011 0.000136 -0.000628 299 C 16 XX -0.005372 0.000079 -0.000924 0.002255 -0.003490 300 C 16 YY 0.007308 -0.000021 0.001981 -0.001916 0.003346 301 C 16 ZZ 0.001199 -0.000111 0.000137 -0.000013 0.000272 302 C 16 XY -0.005837 -0.000020 0.000508 0.007195 -0.005461 303 C 16 XZ -0.000105 -0.004791 0.000098 -0.000001 0.000027 304 C 16 YZ -0.000050 -0.000972 0.000013 0.000082 -0.000062 305 C 17 S 0.009086 0.000039 0.003848 -0.002486 -0.003368 306 C 17 S 0.014523 0.000059 0.006165 -0.003924 -0.005290 307 C 17 X -0.039553 -0.000270 -0.029425 0.010442 0.041690 308 C 17 Y 0.000607 -0.000894 -0.034898 -0.027559 -0.030274 309 C 17 Z -0.000518 -0.026777 -0.000140 0.000235 0.001003 310 C 17 S -0.038807 -0.000207 -0.017421 0.011370 0.016848 311 C 17 X -0.054740 -0.000346 -0.041348 0.013521 0.056551 312 C 17 Y -0.001467 -0.001262 -0.048354 -0.041487 -0.046100 313 C 17 Z -0.000707 -0.041906 -0.000132 0.000343 0.001457 314 C 17 S -0.096946 -0.000794 -0.029230 0.008052 -0.014189 315 C 17 X -0.063527 -0.000413 -0.037698 0.003727 0.016545 316 C 17 Y 0.003105 -0.000051 -0.016911 -0.002639 0.007028 317 C 17 Z -0.000606 -0.024162 -0.000237 0.000189 0.000778 318 C 17 XX -0.004970 0.000077 -0.000916 -0.002204 -0.003562 319 C 17 YY 0.006729 -0.000185 0.001956 0.001891 0.003441 320 C 17 ZZ 0.001105 0.000010 0.000129 0.000008 0.000272 321 C 17 XY -0.005652 -0.000149 0.000584 -0.007004 -0.005477 322 C 17 XZ 0.000026 -0.004794 0.000133 -0.000027 -0.000067 323 C 17 YZ -0.000041 -0.000960 0.000092 -0.000004 0.000025 324 C 18 S -0.008190 0.000091 0.003175 0.003168 -0.005024 325 C 18 S -0.013121 0.000146 0.005051 0.005062 -0.008031 326 C 18 X -0.017058 0.000348 0.056449 0.022737 -0.017460 327 C 18 Y 0.011842 -0.000618 -0.003926 0.044477 -0.051844 328 C 18 Z 0.000106 0.025077 0.000000 0.000328 -0.000637 329 C 18 S 0.034986 -0.000367 -0.015356 -0.014788 0.023024 330 C 18 X -0.027254 0.000456 0.077730 0.032310 -0.024451 331 C 18 Y 0.018722 -0.000850 -0.004544 0.061943 -0.073051 332 C 18 Z 0.000165 0.039067 -0.000074 0.000473 -0.000957 333 C 18 S 0.082053 -0.001366 0.010225 -0.021314 0.048403 334 C 18 X -0.021819 0.000417 0.042604 0.016192 -0.015014 335 C 18 Y -0.018673 -0.000023 -0.012503 0.042169 -0.061340 336 C 18 Z 0.000060 0.024462 -0.000110 0.000336 -0.000609 337 C 18 XX 0.008595 -0.000016 -0.000186 -0.000273 -0.003518 338 C 18 YY -0.010448 0.000042 0.000548 0.000886 0.002421 339 C 18 ZZ -0.000742 -0.000001 -0.000089 0.000186 -0.000159 340 C 18 XY 0.006900 -0.000011 0.001248 0.002941 -0.002612 341 C 18 XZ 0.000043 -0.003353 0.000101 0.000003 -0.000013 342 C 18 YZ 0.000038 -0.002544 0.000061 0.000040 0.000005 343 C 19 S -0.007579 0.000011 0.003227 -0.003005 -0.005064 344 C 19 S -0.012142 0.000019 0.005136 -0.004803 -0.008097 345 C 19 X 0.016728 0.000351 -0.056717 0.021052 0.016962 346 C 19 Y -0.010381 0.001057 0.003171 0.043387 0.052289 347 C 19 Z 0.000022 -0.025141 -0.000297 0.000684 0.001016 348 C 19 S 0.032436 -0.000043 -0.015577 0.014009 0.023190 349 C 19 X 0.026596 0.000576 -0.078081 0.029984 0.023776 350 C 19 Y -0.016556 0.001474 0.003444 0.060418 0.073678 351 C 19 Z 0.000017 -0.039160 -0.000337 0.000999 0.001518 352 C 19 S 0.075484 0.000266 0.009726 0.020524 0.048544 353 C 19 X 0.020360 0.000193 -0.042927 0.014920 0.014524 354 C 19 Y 0.017742 0.001724 0.011714 0.041065 0.061677 355 C 19 Z 0.000303 -0.024536 0.000018 0.000737 0.001217 356 C 19 XX 0.008176 0.000170 -0.000139 0.000277 -0.003592 357 C 19 YY -0.009884 0.000046 0.000532 -0.000882 0.002457 358 C 19 ZZ -0.000668 -0.000155 -0.000079 -0.000186 -0.000161 359 C 19 XY 0.006339 -0.000139 0.001289 -0.002839 -0.002593 360 C 19 XZ 0.000170 -0.003358 -0.000029 0.000061 0.000029 361 C 19 YZ 0.000026 -0.002544 0.000064 0.000065 0.000154 362 H 20 S 0.002706 0.000260 0.015283 -0.020243 0.006599 363 H 20 S 0.000167 -0.000201 0.028236 -0.019808 0.013866 364 H 20 S -0.003764 0.000535 0.025989 0.024603 0.036561 365 H 20 X -0.001740 -0.000019 -0.003296 -0.004231 0.000644 366 H 20 Y -0.002150 -0.000008 -0.002611 0.001215 0.001751 367 H 20 Z 0.000029 0.005499 -0.000118 0.000087 -0.000100 368 H 21 S 0.002666 0.000175 0.015078 0.020368 0.007207 369 H 21 S 0.000250 -0.000133 0.028143 0.020065 0.014596 370 H 21 S -0.004350 0.000782 0.026497 -0.024750 0.036107 371 H 21 X 0.001570 0.000021 0.003346 -0.004162 -0.000738 372 H 21 Y 0.002096 -0.000012 0.002608 0.001294 -0.001696 373 H 21 Z -0.000034 -0.005456 0.000078 0.000151 0.000100 374 CL22 S -0.005402 0.000017 -0.000553 0.001514 -0.000945 375 CL22 S -0.015549 0.000050 -0.001591 0.004363 -0.002729 376 CL22 S 0.032526 -0.000105 0.003317 -0.009184 0.005799 377 CL22 S 0.064019 -0.000200 0.006665 -0.017681 0.010726 378 CL22 S -0.098016 0.000321 -0.009023 0.027501 -0.017476 379 CL22 S -0.136221 0.000406 -0.014659 0.038499 -0.017884 380 CL22 X 0.040850 0.000598 0.019221 -0.026538 0.021999 381 CL22 Y -0.116739 0.000640 -0.016171 0.030881 -0.018027 382 CL22 Z -0.000269 -0.027313 0.000762 -0.000264 0.000651 383 CL22 X 0.007161 0.000101 0.003386 -0.004690 0.003896 384 CL22 Y -0.020444 0.000111 -0.002843 0.005338 -0.003062 385 CL22 Z -0.000046 -0.004623 0.000130 -0.000046 0.000112 386 CL22 X -0.040612 -0.000575 -0.019372 0.026933 -0.022445 387 CL22 Y 0.116120 -0.000630 0.016252 -0.030368 0.017354 388 CL22 Z 0.000261 0.026336 -0.000740 0.000267 -0.000644 389 CL22 X -0.067267 -0.001051 -0.030593 0.041039 -0.033475 390 CL22 Y 0.191839 -0.001058 0.026864 -0.052879 0.032829 391 CL22 Z 0.000450 0.047094 -0.001302 0.000407 -0.001068 392 CL22 X -0.030255 -0.000414 -0.009408 0.024297 -0.020780 393 CL22 Y 0.076532 -0.000494 0.013626 -0.016598 0.009372 394 CL22 Z 0.000191 0.020525 -0.000452 0.000223 -0.000450 395 CL22 XX 0.000459 0.000131 0.001308 -0.001172 0.000279 396 CL22 YY 0.028190 -0.000204 0.002485 -0.006383 0.003642 397 CL22 ZZ -0.003903 0.000016 -0.000346 0.001724 -0.001534 398 CL22 XY -0.012246 -0.000142 -0.006909 0.005288 -0.003680 399 CL22 XZ -0.000022 -0.003175 0.000066 -0.000021 0.000049 400 CL22 YZ 0.000086 0.007170 -0.000208 0.000045 -0.000136 401 CL23 S -0.005069 0.000006 -0.000534 -0.001484 -0.000963 402 CL23 S -0.014589 0.000016 -0.001536 -0.004278 -0.002779 403 CL23 S 0.030516 -0.000035 0.003201 0.009002 0.005905 404 CL23 S 0.060074 -0.000064 0.006445 0.017339 0.010930 405 CL23 S -0.091969 0.000107 -0.008672 -0.026937 -0.017782 406 CL23 S -0.128048 0.000193 -0.014231 -0.037860 -0.018424 407 CL23 X -0.038656 -0.000657 -0.018932 -0.026214 -0.022282 408 CL23 Y 0.109371 -0.000396 0.015822 0.030378 0.018460 409 CL23 Z 0.000460 0.027348 -0.000270 -0.000077 -0.000513 410 CL23 X -0.006776 -0.000112 -0.003334 -0.004633 -0.003948 411 CL23 Y 0.019153 -0.000068 0.002783 0.005252 0.003137 412 CL23 Z 0.000079 0.004629 -0.000046 -0.000013 -0.000086 413 CL23 X 0.038434 0.000636 0.019077 0.026608 0.022744 414 CL23 Y -0.108792 0.000389 -0.015914 -0.029880 -0.017781 415 CL23 Z -0.000446 -0.026371 0.000263 0.000073 0.000495 416 CL23 X 0.063625 0.001129 0.030161 0.040534 0.033862 417 CL23 Y -0.179722 0.000652 -0.026248 -0.052003 -0.033565 418 CL23 Z -0.000778 -0.047157 0.000456 0.000134 0.000889 419 CL23 X 0.028644 0.000350 0.009115 0.023919 0.021110 420 CL23 Y -0.071581 0.000260 -0.013463 -0.016350 -0.009554 421 CL23 Z -0.000373 -0.020550 0.000095 0.000074 0.000315 422 CL23 XX 0.000518 0.000130 0.001302 0.001169 0.000270 423 CL23 YY 0.026378 -0.000158 0.002409 0.006264 0.003743 424 CL23 ZZ -0.003659 0.000019 -0.000322 -0.001684 -0.001555 425 CL23 XY -0.011526 -0.000153 -0.006852 -0.005268 -0.003732 426 CL23 XZ -0.000045 -0.003177 0.000011 0.000003 0.000037 427 CL23 YZ 0.000148 0.007175 -0.000085 -0.000011 -0.000112 428 H 24 S -0.079892 0.000342 0.012257 0.012651 -0.001931 429 H 24 S -0.119120 0.000510 0.015835 0.016909 -0.002116 430 H 24 S -0.051935 0.000109 0.002310 -0.001131 -0.007055 431 H 24 X -0.003594 -0.000050 -0.002889 0.000578 -0.000390 432 H 24 Y 0.008414 -0.000035 -0.002107 -0.001343 0.000246 433 H 24 Z -0.000033 0.002943 -0.000068 0.000024 -0.000042 434 H 25 S -0.075058 0.000169 0.012458 -0.012126 -0.001839 435 H 25 S -0.111847 0.000230 0.016105 -0.016194 -0.001927 436 H 25 S -0.048556 -0.000200 0.002302 0.001463 -0.006765 437 H 25 X 0.003368 0.000080 0.002877 0.000622 0.000424 438 H 25 Y -0.007912 0.000025 0.002121 -0.001271 -0.000221 439 H 25 Z 0.000009 -0.002946 0.000103 0.000038 0.000065 440 H 26 S 0.020796 -0.000009 0.013612 0.010497 -0.034483 441 H 26 S 0.027108 0.000158 0.016771 0.017357 -0.052984 442 H 26 S -0.002838 0.000192 0.002763 0.008327 -0.024193 443 H 26 X -0.002778 -0.000044 -0.001178 -0.001696 0.004224 444 H 26 Y 0.001160 0.000047 0.002748 -0.001658 0.001014 445 H 26 Z -0.000033 0.001971 -0.000071 -0.000010 0.000023 446 H 27 S 0.020276 0.000522 0.013887 -0.009911 -0.034994 447 H 27 S 0.026526 0.000723 0.017209 -0.016486 -0.053721 448 H 27 S -0.002145 0.000208 0.002940 -0.007959 -0.024487 449 H 27 X 0.002676 0.000113 0.001222 -0.001624 -0.004277 450 H 27 Y -0.001146 -0.000084 -0.002733 -0.001668 -0.001030 451 H 27 Z 0.000073 -0.001973 0.000060 -0.000045 -0.000110 452 H 28 S 0.007945 -0.000129 0.024672 0.037021 -0.036592 453 H 28 S 0.013980 -0.000245 0.035264 0.052535 -0.050660 454 H 28 S 0.010167 -0.000167 0.016392 0.022502 -0.019337 455 H 28 X -0.001468 0.000027 0.000183 -0.002940 0.003115 456 H 28 Y 0.000401 -0.000027 -0.003553 -0.002440 0.002147 457 H 28 Z 0.000001 0.001696 -0.000046 -0.000039 0.000011 458 H 29 S 0.006491 -0.000766 0.025215 -0.035595 -0.036551 459 H 29 S 0.011648 -0.000944 0.036013 -0.050536 -0.050640 460 H 29 S 0.008832 -0.000286 0.016703 -0.021688 -0.019385 461 H 29 X 0.001309 -0.000053 -0.000137 -0.002868 -0.003137 462 H 29 Y -0.000451 -0.000046 0.003581 -0.002306 -0.002121 463 H 29 Z -0.000008 -0.001698 -0.000002 0.000013 0.000032 464 O 30 S 0.001471 -0.000519 -0.005402 0.028023 -0.025016 465 O 30 S 0.002362 -0.000862 -0.009042 0.046449 -0.041454 466 O 30 X 0.016929 -0.001191 -0.079867 0.010747 -0.005409 467 O 30 Y 0.005582 -0.002865 -0.029864 0.153277 -0.141049 468 O 30 Z 0.000080 0.055979 -0.000844 0.001075 -0.001286 469 O 30 S -0.008031 0.002585 0.025853 -0.140228 0.125210 470 O 30 X 0.024694 -0.001703 -0.117221 0.014631 -0.006630 471 O 30 Y 0.007042 -0.004041 -0.041832 0.213354 -0.195933 472 O 30 Z 0.000126 0.083542 -0.001241 0.001512 -0.001823 473 O 30 S 0.000682 0.002995 0.035999 -0.165514 0.149805 474 O 30 X 0.021255 -0.001464 -0.088644 0.014498 -0.008627 475 O 30 Y 0.007509 -0.003066 -0.030457 0.168643 -0.155228 476 O 30 Z 0.000037 0.061995 -0.000961 0.001244 -0.001519 477 O 30 XX -0.000077 0.000061 -0.000045 -0.004477 0.004239 478 O 30 YY -0.000138 -0.000367 -0.003338 0.017083 -0.015543 479 O 30 ZZ -0.000372 0.000145 0.000614 -0.004990 0.004643 480 O 30 XY 0.002336 -0.000152 -0.009917 0.001023 -0.000170 481 O 30 XZ 0.000011 0.000610 -0.000064 0.000001 -0.000006 482 O 30 YZ 0.000007 0.007636 -0.000125 0.000175 -0.000205 66 67 68 69 70 -0.4018 -0.3988 -0.3972 -0.3895 -0.3837 A A A A A 1 O 1 S 0.002858 0.000263 -0.000621 0.000144 -0.004812 2 O 1 S 0.004797 0.000437 -0.001064 0.000238 -0.007877 3 O 1 X 0.022311 -0.000713 -0.035209 -0.000274 -0.026752 4 O 1 Y -0.016083 -0.001823 0.005266 -0.001780 0.056472 5 O 1 Z 0.003941 -0.034376 0.002214 -0.138270 -0.003761 6 O 1 S -0.014393 -0.001325 0.003252 -0.000765 0.025079 7 O 1 X 0.032534 -0.001041 -0.051086 -0.000445 -0.038430 8 O 1 Y -0.023653 -0.002545 0.008686 -0.002559 0.076591 9 O 1 Z 0.005750 -0.049969 0.003182 -0.201611 -0.005394 10 O 1 S -0.017273 -0.001535 0.002150 -0.000367 0.023269 11 O 1 X 0.025626 -0.000615 -0.039852 0.000053 -0.030779 12 O 1 Y -0.018887 -0.002105 0.007074 -0.002113 0.069632 13 O 1 Z 0.004861 -0.043032 0.002840 -0.172179 -0.004900 14 O 1 XX -0.000223 -0.000020 0.000435 -0.000053 0.002403 15 O 1 YY 0.002379 0.000183 -0.001407 0.000228 -0.004562 16 O 1 ZZ -0.000618 -0.000079 0.000290 -0.000143 0.002253 17 O 1 XY -0.002283 0.000089 0.003763 0.000027 0.002050 18 O 1 XZ 0.000030 -0.000263 0.000017 0.000418 0.000012 19 O 1 YZ -0.000439 0.003676 -0.000221 0.014235 0.000372 20 N 2 S 0.008168 0.001090 0.003997 -0.000123 -0.000024 21 N 2 S 0.013273 0.001776 0.006497 -0.000197 -0.000058 22 N 2 X -0.028707 -0.006813 -0.043883 -0.000823 -0.004115 23 N 2 Y -0.002687 -0.001900 -0.017185 0.000078 0.003569 24 N 2 Z 0.003810 -0.030849 0.004847 -0.051912 -0.002297 25 N 2 S -0.039910 -0.005199 -0.019299 0.000595 -0.000673 26 N 2 X -0.040902 -0.009801 -0.063622 -0.001061 -0.006113 27 N 2 Y -0.003750 -0.002686 -0.024383 0.000054 0.005190 28 N 2 Z 0.005635 -0.045697 0.007216 -0.075900 -0.003356 29 N 2 S -0.054151 -0.008986 -0.029522 0.001206 0.009470 30 N 2 X -0.034409 -0.008559 -0.049107 -0.002028 0.004016 31 N 2 Y -0.007579 -0.002471 -0.023254 0.000274 -0.001712 32 N 2 Z 0.005429 -0.044870 0.006792 -0.078714 -0.003519 33 N 2 XX 0.000072 -0.000077 -0.001688 0.000061 -0.000802 34 N 2 YY 0.001469 0.000419 0.002319 0.000045 0.000798 35 N 2 ZZ -0.000381 -0.000100 -0.000069 -0.000087 -0.000291 36 N 2 XY 0.002764 0.000743 0.003634 -0.000103 -0.001591 37 N 2 XZ -0.000391 0.003855 -0.000348 -0.003445 -0.000008 38 N 2 YZ -0.000454 0.004350 -0.000529 0.000022 0.000141 39 N 3 S -0.008300 -0.000382 0.003944 -0.000263 -0.002225 40 N 3 S -0.013488 -0.000628 0.006413 -0.000427 -0.003555 41 N 3 X -0.030573 0.001313 0.044130 -0.000045 -0.026169 42 N 3 Y -0.003368 0.001387 0.017073 0.000301 0.007771 43 N 3 Z 0.004251 -0.031511 0.001182 0.051114 0.006894 44 N 3 S 0.040568 0.001786 -0.019064 0.001311 0.014342 45 N 3 X -0.043582 0.002003 0.063971 -0.000136 -0.035896 46 N 3 Y -0.004755 0.001998 0.024235 0.000432 0.009534 47 N 3 Z 0.006311 -0.046681 0.001733 0.074687 0.010349 48 N 3 S 0.054999 0.003974 -0.029075 0.001953 -0.019910 49 N 3 X -0.036678 0.000588 0.049373 0.001301 -0.022872 50 N 3 Y -0.008544 0.001797 0.023325 0.000749 -0.006368 51 N 3 Z 0.005990 -0.045774 0.001955 0.077633 0.009506 52 N 3 XX -0.000047 -0.000290 -0.001653 0.000028 -0.002279 53 N 3 YY -0.001517 0.000044 0.002306 -0.000001 0.001759 54 N 3 ZZ 0.000393 0.000088 -0.000095 -0.000041 0.001412 55 N 3 XY -0.002792 -0.000050 0.003536 -0.000038 0.008366 56 N 3 XZ 0.000407 -0.003838 0.000362 -0.003407 -0.000185 57 N 3 YZ 0.000518 -0.004382 0.000286 -0.000005 0.000219 58 C 4 S -0.002776 -0.000245 -0.001010 0.000148 0.001511 59 C 4 S -0.004367 -0.000391 -0.001760 0.000240 0.002455 60 C 4 X -0.000451 -0.000252 0.001813 -0.000060 0.009826 61 C 4 Y 0.013215 0.003856 0.028551 0.000066 -0.002612 62 C 4 Z 0.005706 -0.057481 0.006030 0.005826 -0.001293 63 C 4 S 0.012701 0.001280 0.004956 -0.000605 -0.007602 64 C 4 X -0.001612 -0.000839 0.000185 0.000079 0.014701 65 C 4 Y 0.018815 0.005718 0.043003 0.000020 -0.004406 66 C 4 Z 0.008912 -0.089894 0.009435 0.012608 -0.001893 67 C 4 S 0.008739 -0.002704 0.013285 -0.004480 0.030208 68 C 4 X 0.007717 0.003972 0.005393 0.000803 -0.006895 69 C 4 Y 0.014936 0.004298 0.018455 0.000163 -0.011776 70 C 4 Z 0.006407 -0.064488 0.006851 -0.003283 -0.001766 71 C 4 XX 0.001267 -0.000113 -0.004274 0.000011 -0.000645 72 C 4 YY -0.001090 0.000102 0.002809 0.000111 -0.000038 73 C 4 ZZ -0.000081 -0.000074 -0.000826 -0.000058 0.000267 74 C 4 XY -0.003963 -0.000069 0.003059 -0.000159 -0.002599 75 C 4 XZ -0.000460 0.003215 -0.000036 0.005208 -0.000495 76 C 4 YZ 0.000171 -0.000288 0.000104 -0.010902 -0.000160 77 C 5 S 0.002685 0.000034 -0.000877 0.000103 -0.007847 78 C 5 S 0.004228 0.000029 -0.001548 0.000162 -0.012511 79 C 5 X -0.000698 -0.001122 -0.001485 -0.000055 -0.024696 80 C 5 Y 0.014390 -0.001462 -0.028507 0.000063 0.003877 81 C 5 Z 0.006308 -0.057649 0.004740 -0.006107 0.002439 82 C 5 S -0.012307 -0.000189 0.004330 -0.000504 0.037674 83 C 5 X -0.002023 -0.001728 0.000253 -0.000244 -0.034282 84 C 5 Y 0.020543 -0.002307 -0.042918 0.000025 0.003785 85 C 5 Z 0.009918 -0.090142 0.007363 -0.013046 0.003620 86 C 5 S -0.007222 0.004677 0.012042 -0.000518 0.072696 87 C 5 X 0.006802 0.003121 -0.004633 0.003670 -0.077526 88 C 5 Y 0.015885 0.001131 -0.018370 0.002092 -0.003704 89 C 5 Z 0.006789 -0.064748 0.005363 0.002912 0.003919 90 C 5 XX -0.001045 -0.000666 -0.004352 0.000068 0.002832 91 C 5 YY 0.000880 0.000470 0.002868 0.000069 -0.002962 92 C 5 ZZ 0.000130 -0.000093 -0.000830 -0.000128 0.000587 93 C 5 XY 0.003833 0.000584 0.003035 -0.000062 0.000515 94 C 5 XZ 0.000210 -0.003159 0.000594 0.005180 -0.000455 95 C 5 YZ -0.000117 0.000350 -0.000016 -0.010796 -0.000869 96 C 6 S 0.006991 0.001408 0.006287 0.000008 -0.000132 97 C 6 S 0.011296 0.002267 0.010137 0.000018 -0.000223 98 C 6 X -0.040976 -0.007936 -0.041271 -0.000771 0.000914 99 C 6 Y 0.006581 -0.000038 0.003362 0.001240 0.011105 100 C 6 Z -0.004965 0.047256 -0.004840 -0.000376 0.000894 101 C 6 S -0.032138 -0.006468 -0.028814 0.000108 0.000488 102 C 6 X -0.056024 -0.011118 -0.057857 -0.000944 0.002791 103 C 6 Y 0.005512 -0.000828 0.000756 0.001691 0.016295 104 C 6 Z -0.007843 0.074884 -0.007643 0.001995 0.001444 105 C 6 S -0.006958 0.000488 -0.001923 -0.003938 -0.004076 106 C 6 X -0.033949 -0.002015 -0.018787 -0.003342 -0.028307 107 C 6 Y 0.026934 0.003518 0.020029 0.001919 0.008437 108 C 6 Z -0.004606 0.046447 -0.004398 -0.011980 0.000376 109 C 6 XX 0.000688 -0.000137 -0.001481 -0.000217 -0.000340 110 C 6 YY 0.000819 0.000123 0.002647 0.000310 0.000233 111 C 6 ZZ 0.000186 0.000260 0.000213 -0.000027 -0.000127 112 C 6 XY 0.008277 0.001946 0.010520 -0.000130 -0.002455 113 C 6 XZ -0.000900 0.010068 -0.001185 -0.007875 0.000575 114 C 6 YZ -0.000181 0.003422 -0.000212 -0.009345 0.000066 115 C 7 S -0.007060 -0.000083 0.006101 -0.000060 0.003979 116 C 7 S -0.011403 -0.000134 0.009834 -0.000089 0.006456 117 C 7 X -0.042529 -0.000725 0.041250 -0.000531 -0.046668 118 C 7 Y 0.007800 -0.000258 -0.004350 -0.000119 0.086062 119 C 7 Z -0.004950 0.047153 -0.004120 0.000415 -0.001421 120 C 7 S 0.032446 0.000437 -0.027977 0.000451 -0.020347 121 C 7 X -0.058157 -0.001093 0.057807 -0.000635 -0.058010 122 C 7 Y 0.007172 -0.000384 -0.002245 -0.000026 0.123854 123 C 7 Z -0.007770 0.074737 -0.006564 -0.001912 -0.002221 124 C 7 S 0.007186 -0.003593 -0.001056 -0.005827 0.053086 125 C 7 X -0.033929 0.000790 0.018388 -0.003059 -0.073923 126 C 7 Y 0.028123 0.000171 -0.020399 -0.003211 0.054361 127 C 7 Z -0.004697 0.046239 -0.004458 0.011943 -0.001041 128 C 7 XX -0.000431 -0.000056 -0.001691 0.000049 0.011450 129 C 7 YY -0.001025 0.000255 0.002719 0.000158 -0.009979 130 C 7 ZZ -0.000194 -0.000174 0.000240 -0.000063 -0.000121 131 C 7 XY -0.008396 0.000031 0.010265 -0.000011 0.017290 132 C 7 XZ 0.001076 -0.010085 0.000761 -0.007897 0.000435 133 C 7 YZ 0.000277 -0.003387 0.000401 -0.009296 -0.000254 134 C 8 S -0.008821 -0.001642 -0.008146 -0.000040 0.000969 135 C 8 S -0.013990 -0.002600 -0.012941 -0.000055 0.001515 136 C 8 X 0.029952 0.006771 0.042199 0.000443 0.002014 137 C 8 Y 0.025917 0.006366 0.029297 -0.001293 -0.011761 138 C 8 Z -0.002573 0.031663 -0.002136 -0.047577 -0.000198 139 C 8 S 0.041312 0.007705 0.037555 0.000252 -0.005370 140 C 8 X 0.040975 0.009261 0.059039 0.000539 0.003735 141 C 8 Y 0.034383 0.008475 0.038721 -0.001808 -0.016197 142 C 8 Z -0.004114 0.049901 -0.003439 -0.073961 -0.000297 143 C 8 S 0.032921 0.006956 0.035987 0.001129 -0.008677 144 C 8 X 0.021256 0.003374 0.027786 0.000979 0.017514 145 C 8 Y 0.050182 0.009710 0.047021 -0.000432 -0.003519 146 C 8 Z -0.003209 0.039402 -0.002775 -0.048013 0.000205 147 C 8 XX -0.012063 -0.002245 -0.012332 -0.000130 -0.001408 148 C 8 YY 0.012329 0.002338 0.012247 0.000238 0.000997 149 C 8 ZZ 0.001035 0.000246 0.001182 0.000014 -0.000177 150 C 8 XY 0.002119 0.000664 0.004285 -0.000045 -0.001254 151 C 8 XZ -0.000909 0.008411 -0.001085 0.002027 0.000405 152 C 8 YZ 0.000178 -0.001000 0.000128 -0.003274 0.000017 153 C 9 S 0.009154 0.000069 -0.008125 -0.000027 0.000160 154 C 9 S 0.014519 0.000101 -0.012910 -0.000040 0.000274 155 C 9 X 0.031482 -0.001293 -0.042120 0.000074 -0.000556 156 C 9 Y 0.025426 0.000470 -0.027820 0.000589 -0.114384 157 C 9 Z -0.002928 0.031358 -0.003423 0.047203 0.002870 158 C 9 S -0.042851 -0.000469 0.037452 0.000178 -0.000078 159 C 9 X 0.043171 -0.002008 -0.058992 0.000111 0.003311 160 C 9 Y 0.033563 0.000674 -0.036615 0.000782 -0.160800 161 C 9 Z -0.004673 0.049429 -0.005339 0.073397 0.004371 162 C 9 S -0.034955 0.000054 0.036280 0.000288 -0.015865 163 C 9 X 0.022042 -0.001673 -0.027837 0.002486 0.023180 164 C 9 Y 0.049982 0.001505 -0.045552 0.001508 -0.114644 165 C 9 Z -0.003592 0.039077 -0.004187 0.047603 0.003590 166 C 9 XX 0.012611 0.000037 -0.012419 0.000311 0.014643 167 C 9 YY -0.012873 -0.000075 0.012303 -0.000199 -0.014468 168 C 9 ZZ -0.001073 -0.000098 0.001189 -0.000062 -0.000070 169 C 9 XY -0.002178 0.000117 0.004172 -0.000002 0.007111 170 C 9 XZ 0.001064 -0.008489 0.000488 0.001921 0.000924 171 C 9 YZ -0.000055 0.000995 -0.000138 -0.003275 0.000036 172 C 10 S -0.005473 -0.001022 -0.004403 0.000030 0.000342 173 C 10 S -0.008696 -0.001621 -0.006991 0.000042 0.000566 174 C 10 X 0.022526 0.006090 0.038882 0.000231 -0.013244 175 C 10 Y 0.019363 0.003194 0.007091 -0.000973 0.001377 176 C 10 Z 0.001137 -0.026779 0.002914 0.100736 -0.002457 177 C 10 S 0.024939 0.004650 0.020297 -0.000299 -0.000970 178 C 10 X 0.030962 0.008518 0.054156 0.000311 -0.018535 179 C 10 Y 0.026977 0.004508 0.010056 -0.001476 0.002181 180 C 10 Z 0.001717 -0.040696 0.004448 0.151446 -0.003816 181 C 10 S 0.037369 0.008185 0.032163 0.000265 -0.018818 182 C 10 X 0.031923 0.007744 0.050399 0.000761 -0.016229 183 C 10 Y 0.009683 0.002034 0.005654 -0.000565 -0.008299 184 C 10 Z 0.001093 -0.030410 0.003270 0.132453 -0.002622 185 C 10 XX -0.003557 -0.000574 -0.004514 -0.000196 -0.001133 186 C 10 YY 0.003517 0.000684 0.005113 0.000307 0.001580 187 C 10 ZZ 0.000432 0.000029 0.000020 -0.000233 0.000034 188 C 10 XY -0.002346 -0.000646 -0.004058 0.000058 0.000748 189 C 10 XZ -0.000851 0.008931 -0.000929 -0.003977 0.000219 190 C 10 YZ -0.000151 0.004707 -0.000455 -0.021353 0.000454 191 C 11 S 0.005531 0.000231 -0.004297 0.000285 -0.005689 192 C 11 S 0.008791 0.000361 -0.006823 0.000423 -0.009108 193 C 11 X 0.023362 -0.000847 -0.038172 -0.000008 -0.022771 194 C 11 Y 0.018595 0.001655 -0.006330 0.001078 -0.043971 195 C 11 Z 0.003147 -0.026647 0.001602 -0.100067 -0.002212 196 C 11 S -0.025150 -0.001062 0.019783 -0.001688 0.028761 197 C 11 X 0.032141 -0.001139 -0.053191 0.000079 -0.029059 198 C 11 Y 0.025931 0.002310 -0.009013 0.001628 -0.059242 199 C 11 Z 0.004763 -0.040513 0.002421 -0.150441 -0.003314 200 C 11 S -0.038783 -0.001409 0.031677 0.004161 0.025092 201 C 11 X 0.032889 -0.001733 -0.049267 -0.003169 -0.041291 202 C 11 Y 0.010426 0.000122 -0.005728 -0.002686 0.013827 203 C 11 Z 0.003732 -0.030228 0.001750 -0.131696 -0.002860 204 C 11 XX 0.003831 -0.000217 -0.004584 -0.000220 0.007798 205 C 11 YY -0.003810 0.000122 0.005207 -0.000270 -0.011018 206 C 11 ZZ -0.000361 0.000006 -0.000039 -0.000022 0.003532 207 C 11 XY 0.002238 -0.000038 -0.003840 -0.000027 -0.013717 208 C 11 XZ 0.000902 -0.008935 0.000816 -0.003981 0.000151 209 C 11 YZ 0.000471 -0.004649 0.000352 -0.021152 -0.000657 210 C 12 S -0.008391 -0.001689 -0.007191 0.000167 0.000682 211 C 12 S -0.013477 -0.002717 -0.011567 0.000273 0.001155 212 C 12 X 0.062657 0.011046 0.064721 0.001008 -0.003170 213 C 12 Y 0.030470 0.006823 0.033219 -0.000852 -0.009509 214 C 12 Z -0.007768 0.089147 -0.008923 -0.025327 0.003652 215 C 12 S 0.037814 0.007755 0.032666 -0.000898 -0.003516 216 C 12 X 0.087563 0.015101 0.089126 0.001461 -0.003863 217 C 12 Y 0.040734 0.009383 0.045343 -0.001309 -0.014839 218 C 12 Z -0.012280 0.139533 -0.014098 -0.039922 0.005716 219 C 12 S 0.064389 0.007363 0.044820 0.003442 0.023567 220 C 12 X 0.069114 0.014911 0.081395 -0.001542 -0.015756 221 C 12 Y 0.033897 0.005923 0.035458 -0.000057 -0.002283 222 C 12 Z -0.009707 0.110440 -0.011152 -0.025285 0.004678 223 C 12 XX -0.009607 -0.001604 -0.007534 -0.000102 -0.001472 224 C 12 YY 0.007225 0.001101 0.005451 0.000289 0.002317 225 C 12 ZZ -0.000140 -0.000004 -0.000072 -0.000095 -0.000076 226 C 12 XY -0.000003 0.000224 0.000594 -0.000208 -0.002335 227 C 12 XZ -0.000368 0.002272 -0.000485 -0.003370 0.000233 228 C 12 YZ 0.000088 -0.001232 0.000146 -0.001261 -0.000152 229 C 13 S 0.008484 0.000370 -0.007049 0.000203 -0.009425 230 C 13 S 0.013620 0.000586 -0.011330 0.000323 -0.015742 231 C 13 X 0.064788 -0.000537 -0.064137 0.000349 0.024694 232 C 13 Y 0.030573 0.000576 -0.032192 0.000296 -0.077118 233 C 13 Z -0.008377 0.088991 -0.008295 0.025591 -0.002673 234 C 13 S -0.038268 -0.001851 0.032076 -0.001000 0.043973 235 C 13 X 0.090585 -0.000827 -0.088354 0.000430 0.041630 236 C 13 Y 0.040724 0.000914 -0.043840 0.000356 -0.122919 237 C 13 Z -0.013187 0.139311 -0.012904 0.040326 -0.004104 238 C 13 S -0.065046 0.001541 0.043670 -0.001736 -0.035015 239 C 13 X 0.072078 0.000739 -0.081161 0.002019 -0.007089 240 C 13 Y 0.034369 -0.001019 -0.034516 0.001763 -0.045127 241 C 13 Z -0.010388 0.110374 -0.010311 0.025683 -0.004562 242 C 13 XX 0.009880 0.000075 -0.007481 0.000219 0.016922 243 C 13 YY -0.007545 -0.000202 0.005550 -0.000207 -0.026019 244 C 13 ZZ 0.000120 0.000067 -0.000062 -0.000036 -0.000193 245 C 13 XY 0.000214 -0.000073 0.000380 0.000008 0.018269 246 C 13 XZ 0.000459 -0.002318 -0.000023 -0.003377 0.000329 247 C 13 YZ -0.000030 0.001247 -0.000182 -0.001237 -0.000095 248 C 14 S 0.009322 0.001676 0.007960 0.000035 -0.000256 249 C 14 S 0.014977 0.002695 0.012819 0.000059 -0.000417 250 C 14 X -0.086865 -0.017122 -0.088133 -0.000110 0.000891 251 C 14 Y 0.003066 -0.001198 -0.006038 0.001119 0.009709 252 C 14 Z -0.004100 0.041226 -0.004397 -0.041117 0.001022 253 C 14 S -0.041186 -0.007356 -0.035002 -0.000157 0.000771 254 C 14 X -0.119372 -0.023560 -0.121478 -0.000076 0.001230 255 C 14 Y 0.004061 -0.001715 -0.008605 0.001591 0.013758 256 C 14 Z -0.006289 0.063956 -0.006739 -0.063207 0.001595 257 C 14 S -0.074020 -0.012456 -0.064199 -0.001633 -0.008111 258 C 14 X -0.069718 -0.013707 -0.070381 -0.000265 -0.000533 259 C 14 Y 0.015369 0.000693 0.006538 0.001780 0.015566 260 C 14 Z -0.004031 0.042799 -0.004414 -0.049662 0.000979 261 C 14 XX -0.002869 -0.000476 -0.003131 -0.000182 -0.001707 262 C 14 YY 0.004950 0.000849 0.005140 0.000195 0.001550 263 C 14 ZZ 0.000638 0.000158 0.000604 0.000007 -0.000065 264 C 14 XY 0.008358 0.001947 0.009743 -0.000258 -0.002280 265 C 14 XZ -0.000346 0.003574 -0.000450 -0.000423 0.000223 266 C 14 YZ 0.000497 -0.005105 0.000512 0.005507 -0.000094 267 C 15 S -0.009537 -0.000217 0.007875 -0.000164 -0.001262 268 C 15 S -0.015324 -0.000344 0.012683 -0.000258 -0.002053 269 C 15 X -0.089529 -0.000715 0.087440 -0.001903 -0.010336 270 C 15 Y 0.003891 0.000277 0.005127 0.000198 0.102556 271 C 15 Z -0.005538 0.041282 -0.002427 0.041055 -0.000025 272 C 15 S 0.042164 0.000931 -0.034653 0.000764 0.009738 273 C 15 X -0.122990 -0.001028 0.120494 -0.002704 -0.011667 274 C 15 Y 0.005207 0.000395 0.007325 0.000350 0.144369 275 C 15 Z -0.008375 0.064026 -0.003971 0.063111 0.000041 276 C 15 S 0.075433 0.001320 -0.063509 0.002688 0.013004 277 C 15 X -0.072035 -0.000409 0.069892 -0.001906 -0.044116 278 C 15 Y 0.016399 0.000152 -0.007371 0.000916 0.104670 279 C 15 Z -0.005498 0.042809 -0.002760 0.049600 -0.000304 280 C 15 XX 0.003110 0.000075 -0.003271 0.000165 0.015305 281 C 15 YY -0.005268 0.000106 0.005242 -0.000058 -0.014885 282 C 15 ZZ -0.000641 -0.000167 0.000614 -0.000071 0.000285 283 C 15 XY -0.008507 -0.000044 0.009543 -0.000114 0.021801 284 C 15 XZ 0.000520 -0.003603 0.000142 -0.000458 0.000606 285 C 15 YZ -0.000651 0.005101 -0.000335 0.005492 0.000379 286 C 16 S 0.005004 0.001049 0.004988 -0.000081 -0.000347 287 C 16 S 0.008064 0.001685 0.008031 -0.000128 -0.000542 288 C 16 X -0.090885 -0.017790 -0.084366 -0.000174 0.002056 289 C 16 Y -0.005276 -0.002549 -0.013139 0.001091 0.011930 290 C 16 Z -0.007605 0.065363 -0.008532 -0.030550 0.002864 291 C 16 S -0.017492 -0.003870 -0.017705 0.000449 0.001673 292 C 16 X -0.127440 -0.025128 -0.118432 -0.000157 0.002940 293 C 16 Y -0.007051 -0.003453 -0.017895 0.001482 0.016329 294 C 16 Z -0.011588 0.101125 -0.013024 -0.046666 0.004412 295 C 16 S -0.074207 -0.013039 -0.073814 -0.000852 -0.003875 296 C 16 X -0.065474 -0.014796 -0.062789 0.001092 0.007047 297 C 16 Y 0.009649 0.001537 0.005667 -0.000018 0.006458 298 C 16 Z -0.007269 0.066183 -0.008382 -0.036751 0.003067 299 C 16 XX -0.013188 -0.002301 -0.012552 -0.000225 -0.000281 300 C 16 YY 0.015088 0.002806 0.014452 0.000167 0.000416 301 C 16 ZZ 0.000910 -0.000039 0.000842 0.000095 0.000006 302 C 16 XY 0.013904 0.002874 0.014406 -0.000078 -0.001535 303 C 16 XZ 0.000584 -0.008938 0.000709 0.003909 -0.000351 304 C 16 YZ 0.000304 -0.001673 0.000333 -0.001468 -0.000109 305 C 17 S -0.005129 -0.000358 0.004985 -0.000190 0.005516 306 C 17 S -0.008268 -0.000561 0.008027 -0.000298 0.008778 307 C 17 X -0.093165 -0.001772 0.083464 -0.001574 -0.032147 308 C 17 Y -0.004857 -0.000208 0.012395 0.000191 0.107241 309 C 17 Z -0.007920 0.065626 -0.004481 0.030695 -0.002196 310 C 17 S 0.017897 0.001692 -0.017742 0.000835 -0.027079 311 C 17 X -0.130622 -0.002652 0.117187 -0.002232 -0.045330 312 C 17 Y -0.006522 -0.000341 0.016925 0.000256 0.145299 313 C 17 Z -0.012004 0.101505 -0.007161 0.046898 -0.003413 314 C 17 S 0.076278 0.000294 -0.073231 0.002717 -0.002090 315 C 17 X -0.066968 -0.003302 0.062227 -0.001307 -0.006459 316 C 17 Y 0.010600 0.000466 -0.006285 0.001410 0.092935 317 C 17 Z -0.007846 0.066420 -0.004621 0.036898 -0.001707 318 C 17 XX 0.013617 0.000108 -0.012479 0.000188 0.010639 319 C 17 YY -0.015637 0.000124 0.014385 -0.000085 -0.010718 320 C 17 ZZ -0.000917 -0.000027 0.000819 -0.000030 -0.000171 321 C 17 XY -0.014224 -0.000103 0.014185 -0.000142 0.010406 322 C 17 XZ -0.000454 0.008900 -0.001176 0.003942 0.000019 323 C 17 YZ -0.000386 0.001677 0.000061 -0.001466 -0.000216 324 C 18 S -0.003238 -0.000466 -0.002035 -0.000063 0.000181 325 C 18 S -0.005317 -0.000773 -0.003388 -0.000100 0.000298 326 C 18 X 0.096233 0.018032 0.095794 0.000715 -0.000411 327 C 18 Y 0.011964 0.003995 0.019548 -0.001294 -0.011356 328 C 18 Z -0.004037 0.052089 -0.004771 -0.036117 0.002009 329 C 18 S 0.011437 0.001506 0.005969 0.000232 -0.000735 330 C 18 X 0.135302 0.025264 0.134473 0.001043 -0.000776 331 C 18 Y 0.015845 0.005466 0.026646 -0.001833 -0.015812 332 C 18 Z -0.006355 0.080325 -0.007486 -0.056083 0.003092 333 C 18 S 0.045784 0.006265 0.037017 0.002274 0.006155 334 C 18 X 0.064993 0.012743 0.067539 0.000095 -0.003116 335 C 18 Y 0.011347 0.004614 0.018695 -0.001955 -0.014192 336 C 18 Z -0.004910 0.059001 -0.005757 -0.037433 0.002382 337 C 18 XX -0.012459 -0.002226 -0.011173 -0.000164 -0.000370 338 C 18 YY 0.010511 0.001841 0.009450 0.000149 0.000503 339 C 18 ZZ -0.000720 -0.000114 -0.000670 -0.000009 -0.000018 340 C 18 XY 0.015515 0.003417 0.016785 -0.000219 -0.002476 341 C 18 XZ 0.000159 -0.002988 0.000176 0.003533 -0.000048 342 C 18 YZ 0.000811 -0.006506 0.000928 0.002689 -0.000316 343 C 19 S 0.003226 0.000297 -0.001968 0.000153 0.001513 344 C 19 S 0.005302 0.000469 -0.003280 0.000246 0.002386 345 C 19 X 0.099383 -0.000478 -0.095012 0.000860 0.016598 346 C 19 Y 0.011956 -0.000279 -0.018878 -0.000373 -0.114979 347 C 19 Z -0.004032 0.052035 -0.005776 0.036255 -0.001497 348 C 19 S -0.011304 -0.001365 0.005719 -0.000659 -0.007798 349 C 19 X 0.139739 -0.000766 -0.133361 0.001146 0.023434 350 C 19 Y 0.015869 -0.000411 -0.025775 -0.000528 -0.161355 351 C 19 Z -0.006382 0.080259 -0.008750 0.056286 -0.002276 352 C 19 S -0.046633 -0.000118 0.036393 -0.000919 -0.034523 353 C 19 X 0.067105 -0.000505 -0.066916 -0.000043 -0.020305 354 C 19 Y 0.011531 0.000390 -0.018213 -0.000170 -0.103751 355 C 19 Z -0.005091 0.059037 -0.006071 0.037605 -0.002406 356 C 19 XX 0.012862 -0.000053 -0.011088 0.000045 0.010124 357 C 19 YY -0.010847 -0.000256 0.009431 -0.000230 -0.010252 358 C 19 ZZ 0.000711 0.000228 -0.000677 0.000186 0.000157 359 C 19 XY -0.015836 -0.000128 0.016493 -0.000159 0.019345 360 C 19 XZ -0.000029 0.002963 -0.000514 0.003528 0.000267 361 C 19 YZ -0.000906 0.006547 -0.000333 0.002706 -0.000230 362 H 20 S 0.003978 0.000271 0.002648 0.000074 0.005672 363 H 20 S 0.009727 0.000875 0.005037 -0.000080 0.009741 364 H 20 S 0.000061 -0.000749 -0.003354 -0.000151 0.013808 365 H 20 X -0.001153 -0.000259 -0.001047 -0.000103 0.000370 366 H 20 Y -0.001203 -0.000274 -0.002345 0.000060 -0.000415 367 H 20 Z 0.000319 -0.002708 0.000355 -0.005357 -0.000223 368 H 21 S -0.004254 0.000135 0.002887 -0.000379 -0.021082 369 H 21 S -0.010182 -0.000149 0.005426 -0.000659 -0.035144 370 H 21 S 0.000069 0.000080 -0.003027 -0.000192 -0.022332 371 H 21 X -0.001188 -0.000043 0.001021 0.000110 0.001123 372 H 21 Y -0.001306 0.000145 0.002361 -0.000104 -0.001521 373 H 21 Z 0.000320 -0.002752 0.000175 0.005300 0.000455 374 CL22 S -0.000063 0.000022 0.000002 -0.000030 -0.000159 375 CL22 S -0.000183 0.000063 0.000001 -0.000088 -0.000455 376 CL22 S 0.000404 -0.000128 0.000028 0.000185 0.000931 377 CL22 S 0.000670 -0.000287 -0.000170 0.000360 0.002047 378 CL22 S -0.000097 0.000571 0.000644 -0.000535 -0.002469 379 CL22 S -0.004895 -0.000094 -0.001676 -0.000767 -0.005445 380 CL22 X -0.018837 -0.003728 -0.023818 0.000451 0.007199 381 CL22 Y -0.017515 -0.001376 -0.013124 -0.001649 -0.011449 382 CL22 Z 0.007773 -0.086967 0.009382 0.020737 -0.004498 383 CL22 X -0.003139 -0.000627 -0.004020 0.000080 0.001249 384 CL22 Y -0.003049 -0.000242 -0.002276 -0.000285 -0.001994 385 CL22 Z 0.001315 -0.014703 0.001587 0.003447 -0.000760 386 CL22 X 0.018098 0.003619 0.023275 -0.000469 -0.007282 387 CL22 Y 0.017770 0.001429 0.013300 0.001656 0.011611 388 CL22 Z -0.007625 0.085292 -0.009210 -0.019992 0.004429 389 CL22 X 0.034231 0.006655 0.041951 -0.000674 -0.011955 390 CL22 Y 0.028854 0.002146 0.021635 0.002799 0.019241 391 CL22 Z -0.013481 0.151347 -0.016312 -0.037947 0.007861 392 CL22 X 0.007742 0.001519 0.011826 -0.000411 -0.005265 393 CL22 Y 0.009894 0.000229 0.006651 0.001392 0.010162 394 CL22 Z -0.006579 0.072672 -0.008004 -0.014275 0.003936 395 CL22 XX -0.005107 -0.000849 -0.004979 -0.000069 -0.000016 396 CL22 YY 0.005793 0.000697 0.004860 0.000292 0.001815 397 CL22 ZZ -0.000169 0.000040 -0.000142 -0.000084 -0.000252 398 CL22 XY 0.003868 0.000816 0.004987 -0.000061 -0.001684 399 CL22 XZ 0.000476 -0.005488 0.000547 0.000588 -0.000231 400 CL22 YZ -0.001502 0.016622 -0.001754 -0.004611 0.000751 401 CL23 S 0.000087 -0.000015 -0.000016 -0.000002 0.001653 402 CL23 S 0.000252 -0.000044 -0.000048 -0.000005 0.004732 403 CL23 S -0.000545 0.000093 0.000129 0.000009 -0.009600 404 CL23 S -0.000974 0.000182 0.000056 0.000022 -0.021737 405 CL23 S 0.000480 -0.000342 0.000359 -0.000035 0.025394 406 CL23 S 0.005833 0.000032 -0.002374 -0.000261 0.067397 407 CL23 X -0.019298 0.000379 0.023385 0.000072 0.053252 408 CL23 Y -0.019188 0.000824 0.013988 -0.000138 -0.120381 409 CL23 Z 0.008146 -0.087050 0.007984 -0.021134 0.003373 410 CL23 X -0.003215 0.000066 0.003946 0.000011 0.009259 411 CL23 Y -0.003342 0.000138 0.002428 -0.000024 -0.021048 412 CL23 Z 0.001376 -0.014717 0.001351 -0.003514 0.000572 413 CL23 X 0.018539 -0.000387 -0.022846 -0.000059 -0.053959 414 CL23 Y 0.019466 -0.000795 -0.014182 0.000139 0.122617 415 CL23 Z -0.007977 0.085378 -0.007841 0.020387 -0.003343 416 CL23 X 0.035061 -0.000594 -0.041202 -0.000205 -0.088808 417 CL23 Y 0.031601 -0.001501 -0.023036 0.000276 0.199396 418 CL23 Z -0.014187 0.151489 -0.013874 0.038625 -0.005790 419 CL23 X 0.007970 -0.000451 -0.011603 -0.000249 -0.041957 420 CL23 Y 0.011142 -0.000853 -0.007394 0.000089 0.102376 421 CL23 Z -0.006786 0.072778 -0.006671 0.014657 -0.003044 422 CL23 XX 0.005278 -0.000043 -0.004944 0.000053 0.001621 423 CL23 YY -0.006193 0.000174 0.004998 -0.000030 -0.021209 424 CL23 ZZ 0.000194 -0.000089 -0.000146 -0.000017 0.001807 425 CL23 XY -0.003910 0.000053 0.004846 0.000049 0.012527 426 CL23 XZ -0.000500 0.005483 -0.000518 0.000615 -0.000138 427 CL23 YZ 0.001588 -0.016617 0.001510 -0.004669 0.000507 428 H 24 S 0.016076 0.001672 0.010406 0.001155 0.009315 429 H 24 S 0.024007 0.002616 0.015630 0.001600 0.013112 430 H 24 S 0.010610 0.001091 0.006098 0.000831 0.005494 431 H 24 X -0.004222 -0.000902 -0.004565 0.000043 0.000305 432 H 24 Y -0.003280 -0.000535 -0.002873 -0.000074 -0.000400 433 H 24 Z -0.000287 0.003111 -0.000310 -0.003107 0.000082 434 H 25 S -0.017288 -0.000024 0.011079 -0.000417 -0.097306 435 H 25 S -0.025748 -0.000128 0.016578 -0.000570 -0.139800 436 H 25 S -0.011496 -0.000112 0.006604 -0.000244 -0.076315 437 H 25 X -0.004322 -0.000048 0.004505 -0.000107 0.003361 438 H 25 Y -0.003409 -0.000024 0.002882 -0.000061 -0.004937 439 H 25 Z -0.000384 0.003113 -0.000212 0.003103 0.000071 440 H 26 S -0.087524 -0.016171 -0.081168 -0.000658 0.000390 441 H 26 S -0.126257 -0.022979 -0.116766 -0.001189 -0.000318 442 H 26 S -0.061745 -0.011023 -0.057608 -0.000856 -0.001719 443 H 26 X 0.006472 0.001025 0.005657 0.000113 0.000165 444 H 26 Y -0.003138 -0.000674 -0.003439 0.000055 0.000777 445 H 26 Z -0.000395 0.005233 -0.000492 -0.002194 0.000235 446 H 27 S 0.089906 0.000734 -0.080304 0.001117 0.041014 447 H 27 S 0.129644 0.000619 -0.115417 0.001510 0.062767 448 H 27 S 0.063476 0.000054 -0.056980 0.000727 0.044103 449 H 27 X 0.006647 -0.000163 -0.005558 -0.000012 0.004308 450 H 27 Y -0.003195 -0.000017 0.003367 -0.000034 0.005244 451 H 27 Z -0.000310 0.005223 -0.000632 0.002215 -0.000032 452 H 28 S 0.070910 0.014833 0.075079 -0.000684 -0.008749 453 H 28 S 0.105743 0.021963 0.112103 -0.000914 -0.012495 454 H 28 S 0.053692 0.011099 0.057793 -0.000325 -0.005944 455 H 28 X -0.000797 -0.000286 -0.001152 0.000116 0.000716 456 H 28 Y -0.006914 -0.001348 -0.006830 -0.000001 0.000160 457 H 28 Z -0.000383 0.003684 -0.000442 -0.002773 0.000153 458 H 29 S -0.072775 -0.000158 0.074076 -0.000651 0.070815 459 H 29 S -0.108556 -0.000208 0.110649 -0.001073 0.102426 460 H 29 S -0.055166 -0.000007 0.057091 -0.000579 0.051755 461 H 29 X -0.000793 -0.000009 0.001113 0.000008 0.007601 462 H 29 Y -0.007128 0.000007 0.006769 -0.000079 -0.000162 463 H 29 Z -0.000342 0.003694 -0.000353 0.002778 -0.000051 464 O 30 S -0.002991 -0.000398 -0.000713 0.000060 -0.001152 465 O 30 S -0.005015 -0.000669 -0.001216 0.000098 -0.001914 466 O 30 X 0.021723 0.005481 0.035963 0.000465 -0.007617 467 O 30 Y -0.017181 -0.002688 -0.006204 0.000010 0.000124 468 O 30 Z 0.001286 -0.034633 0.003681 0.139352 -0.003240 469 O 30 S 0.015078 0.002012 0.003721 -0.000314 0.006091 470 O 30 X 0.031680 0.007975 0.052178 0.000686 -0.010896 471 O 30 Y -0.025118 -0.003965 -0.009984 -0.000079 0.000126 472 O 30 Z 0.001853 -0.050338 0.005366 0.203184 -0.004753 473 O 30 S 0.017989 0.002296 0.002687 -0.000401 0.004203 474 O 30 X 0.024994 0.006245 0.040705 0.000538 -0.008522 475 O 30 Y -0.020178 -0.003248 -0.008189 -0.000003 -0.000813 476 O 30 Z 0.001658 -0.043359 0.004580 0.173533 -0.004018 477 O 30 XX 0.000252 0.000100 0.000471 -0.000036 -0.000428 478 O 30 YY -0.002453 -0.000410 -0.001500 -0.000074 0.000024 479 O 30 ZZ 0.000663 0.000078 0.000328 0.000099 0.000101 480 O 30 XY 0.002203 0.000581 0.003836 0.000047 -0.001164 481 O 30 XZ -0.000021 0.000267 -0.000006 0.000416 -0.000019 482 O 30 YZ 0.000130 -0.003703 0.000390 0.014346 -0.000342 71 72 73 74 75 -0.3835 -0.3827 -0.3816 -0.3388 -0.3307 A A A A A 1 O 1 S 0.002063 0.000426 -0.000187 -0.000005 0.000000 2 O 1 S 0.003407 0.000695 -0.000302 -0.000012 0.000003 3 O 1 X -0.002727 0.000025 0.000185 -0.000341 0.000239 4 O 1 Y -0.010355 -0.003479 0.002666 -0.000504 0.000302 5 O 1 Z 0.003030 -0.007389 0.129380 -0.055340 0.025458 6 O 1 S -0.010835 -0.002277 0.001051 -0.000010 0.000045 7 O 1 X -0.003867 0.000028 0.000277 -0.000500 0.000387 8 O 1 Y -0.014086 -0.004725 0.003734 -0.000707 0.000412 9 O 1 Z 0.004306 -0.009950 0.188429 -0.080144 0.035992 10 O 1 S -0.008652 -0.001389 -0.000107 0.000582 -0.000636 11 O 1 X -0.002905 0.000134 0.000211 -0.000398 -0.000032 12 O 1 Y -0.013753 -0.004303 0.003246 -0.000759 0.000557 13 O 1 Z 0.004076 -0.011368 0.162944 -0.074136 0.036769 14 O 1 XX -0.000005 -0.000117 0.000112 -0.000022 0.000030 15 O 1 YY 0.000823 0.000250 -0.000254 0.000037 -0.000013 16 O 1 ZZ -0.000520 -0.000167 0.000201 -0.000059 0.000032 17 O 1 XY 0.000799 0.000081 -0.000041 0.000034 -0.000013 18 O 1 XZ -0.000019 0.000014 -0.000827 0.000322 0.000224 19 O 1 YZ -0.000269 0.000396 -0.013081 0.004878 -0.001998 20 N 2 S 0.002374 0.000030 -0.000259 0.000069 0.000161 21 N 2 S 0.003800 0.000050 -0.000421 0.000115 0.000261 22 N 2 X -0.026283 -0.003988 -0.000869 0.000380 0.000637 23 N 2 Y 0.007041 0.000922 0.000052 -0.000129 -0.000225 24 N 2 Z 0.012538 -0.098430 -0.086501 0.038131 0.072295 25 N 2 S -0.014970 -0.000461 0.001165 -0.000224 -0.000706 26 N 2 X -0.035982 -0.005534 -0.001382 0.000563 0.000877 27 N 2 Y 0.008462 0.001116 0.000115 -0.000169 -0.000286 28 N 2 Z 0.018668 -0.146919 -0.131638 0.057238 0.105707 29 N 2 S 0.017587 0.002029 0.002829 -0.002330 -0.002878 30 N 2 X -0.024557 -0.004018 -0.000074 -0.000436 0.001019 31 N 2 Y -0.006534 -0.000629 -0.001020 0.000084 -0.000516 32 N 2 Z 0.017933 -0.140987 -0.117144 0.055942 0.115484 33 N 2 XX 0.002451 0.000418 0.000012 -0.000076 -0.000078 34 N 2 YY -0.001913 -0.000163 0.000094 -0.000002 -0.000033 35 N 2 ZZ -0.001373 -0.000283 -0.000157 0.000131 0.000131 36 N 2 XY -0.008151 -0.000789 0.000104 -0.000013 -0.000005 37 N 2 XZ 0.000334 -0.003053 -0.004549 -0.004709 -0.001138 38 N 2 YZ -0.000437 0.003939 0.002458 -0.004690 -0.003383 39 N 3 S 0.000442 -0.000005 0.000223 -0.000030 0.000069 40 N 3 S 0.000726 -0.000001 0.000361 -0.000046 0.000108 41 N 3 X 0.000676 0.002462 -0.001613 0.000806 -0.000930 42 N 3 Y 0.002314 -0.000090 0.000132 0.000027 0.000033 43 N 3 Z -0.013283 0.096163 -0.088909 0.039686 -0.071777 44 N 3 S -0.002010 -0.000015 -0.001029 0.000069 -0.000267 45 N 3 X 0.000449 0.003429 -0.002427 0.001104 -0.001223 46 N 3 Y 0.003690 -0.000043 0.000114 0.000083 0.000056 47 N 3 Z -0.019802 0.143467 -0.135216 0.059514 -0.104928 48 N 3 S -0.005740 -0.001206 -0.000994 0.001737 -0.002021 49 N 3 X 0.008234 0.003770 -0.000980 0.000676 -0.002228 50 N 3 Y -0.000451 0.000921 -0.000862 0.000107 -0.000620 51 N 3 Z -0.019095 0.137911 -0.120660 0.058385 -0.114709 52 N 3 XX 0.001215 0.000325 -0.000112 0.000105 -0.000103 53 N 3 YY -0.001133 -0.000121 0.000014 0.000032 -0.000038 54 N 3 ZZ 0.000043 -0.000143 0.000119 -0.000124 0.000108 55 N 3 XY 0.000064 -0.000228 0.000142 0.000020 -0.000007 56 N 3 XZ 0.000390 -0.002929 0.004632 0.004721 -0.001041 57 N 3 YZ -0.000533 0.003878 -0.002547 0.004759 -0.003305 58 C 4 S 0.007655 0.000860 0.000044 -0.000177 -0.000081 59 C 4 S 0.012198 0.001364 0.000065 -0.000281 -0.000127 60 C 4 X -0.026778 -0.004325 0.000141 0.000824 0.000631 61 C 4 Y 0.004712 0.000540 0.000000 0.000122 0.000227 62 C 4 Z 0.004181 -0.034454 -0.021129 0.057556 0.028123 63 C 4 S -0.036708 -0.004027 -0.000318 0.000970 0.000319 64 C 4 X -0.037391 -0.006099 0.000076 0.001193 0.000891 65 C 4 Y 0.005091 0.000610 -0.000051 0.000245 0.000393 66 C 4 Z 0.006136 -0.051510 -0.032198 0.090154 0.041812 67 C 4 S -0.079156 -0.012942 0.006091 -0.004486 0.002929 68 C 4 X -0.077071 -0.011308 -0.002561 0.003340 -0.002069 69 C 4 Y -0.001474 0.002062 -0.002614 0.001068 0.000747 70 C 4 Z 0.006451 -0.047359 -0.025145 0.071851 0.040875 71 C 4 XX -0.002753 -0.000482 -0.000088 -0.000117 0.000102 72 C 4 YY 0.003025 0.000288 -0.000019 0.000088 0.000068 73 C 4 ZZ -0.000669 0.000141 -0.000029 0.000114 -0.000171 74 C 4 XY -0.000052 -0.000014 -0.000245 0.000090 0.000110 75 C 4 XZ 0.001168 -0.008924 0.002705 -0.006179 0.006022 76 C 4 YZ 0.001513 -0.011383 -0.012303 0.004258 0.009712 77 C 5 S -0.000078 0.000386 -0.000297 0.000204 -0.000068 78 C 5 S -0.000172 0.000606 -0.000472 0.000320 -0.000098 79 C 5 X 0.014409 0.003586 -0.001239 0.000866 -0.000670 80 C 5 Y -0.003483 -0.000622 0.000163 -0.000042 -0.000132 81 C 5 Z -0.004822 0.033875 -0.021794 0.058116 -0.027083 82 C 5 S 0.000725 -0.001756 0.001384 -0.001095 0.000445 83 C 5 X 0.021067 0.005196 -0.001690 0.001164 -0.000923 84 C 5 Y -0.005341 -0.000923 0.000211 -0.000069 -0.000060 85 C 5 Z -0.007156 0.050621 -0.033171 0.090982 -0.040178 86 C 5 S -0.043742 -0.011482 0.002994 0.002519 -0.002871 87 C 5 X 0.007105 0.007509 -0.009145 0.004818 -0.003116 88 C 5 Y -0.011239 -0.002522 0.001026 0.001079 -0.003910 89 C 5 Z -0.006650 0.046696 -0.026072 0.072654 -0.039506 90 C 5 XX 0.000107 -0.000297 0.000113 0.000061 0.000148 91 C 5 YY 0.000620 0.000088 -0.000109 -0.000068 0.000122 92 C 5 ZZ -0.000403 0.000178 0.000028 -0.000118 -0.000132 93 C 5 XY 0.002594 0.000139 0.000160 -0.000061 0.000158 94 C 5 XZ 0.001062 -0.008996 -0.002558 0.006059 0.006138 95 C 5 YZ 0.001548 -0.011073 0.012619 -0.004469 0.009662 96 C 6 S -0.003963 -0.000354 0.000127 0.000034 0.000015 97 C 6 S -0.006426 -0.000574 0.000201 0.000057 0.000020 98 C 6 X -0.048137 -0.006478 -0.000274 0.000617 0.000492 99 C 6 Y 0.085222 0.009720 -0.000174 -0.000227 -0.000357 100 C 6 Z -0.002293 0.024027 0.016506 -0.019411 -0.004936 101 C 6 S 0.020318 0.001976 -0.000618 -0.000152 -0.000202 102 C 6 X -0.060252 -0.008235 -0.000390 0.000604 0.000394 103 C 6 Y 0.122535 0.013845 -0.000353 -0.000421 -0.000613 104 C 6 Z -0.003847 0.039875 0.028087 -0.030030 -0.007983 105 C 6 S -0.052112 -0.007655 0.000670 0.001956 0.004082 106 C 6 X -0.069624 -0.006079 -0.002567 0.009746 0.008982 107 C 6 Y 0.054201 0.008002 0.002977 0.002180 0.003214 108 C 6 Z -0.001172 0.012852 0.011133 -0.032221 -0.007521 109 C 6 XX -0.011461 -0.001557 -0.000153 0.000069 0.000055 110 C 6 YY 0.010038 0.001241 0.000110 -0.000034 -0.000065 111 C 6 ZZ 0.000139 0.000214 0.000019 0.000013 -0.000053 112 C 6 XY -0.016897 -0.001817 0.000171 0.000014 0.000003 113 C 6 XZ -0.001238 0.010805 -0.001522 0.004478 -0.000275 114 C 6 YZ 0.000659 -0.004861 -0.010239 -0.004203 -0.002567 115 C 7 S -0.000607 -0.000157 0.000104 -0.000071 0.000013 116 C 7 S -0.000976 -0.000255 0.000166 -0.000107 0.000013 117 C 7 X 0.009519 0.004039 -0.001661 0.000889 -0.000581 118 C 7 Y -0.004624 -0.004382 0.002408 -0.000675 0.000691 119 C 7 Z 0.003320 -0.023391 0.017118 -0.019539 0.004475 120 C 7 S 0.003290 0.000902 -0.000641 0.000608 -0.000353 121 C 7 X 0.013480 0.005534 -0.002447 0.001113 -0.000648 122 C 7 Y -0.006363 -0.006050 0.003352 -0.001038 0.000909 123 C 7 Z 0.005514 -0.038829 0.029119 -0.030245 0.007274 124 C 7 S -0.005952 -0.001597 0.003181 -0.010245 0.010489 125 C 7 X -0.014223 -0.006059 0.006989 0.008117 -0.005879 126 C 7 Y -0.000851 -0.007080 0.004713 0.003273 0.000268 127 C 7 Z 0.001569 -0.012465 0.011495 -0.032347 0.006774 128 C 7 XX -0.001759 -0.000940 0.000389 -0.000022 0.000073 129 C 7 YY 0.001608 0.000648 -0.000394 0.000170 -0.000142 130 C 7 ZZ 0.000135 0.000233 -0.000040 -0.000005 -0.000082 131 C 7 XY -0.000702 -0.000619 0.000283 -0.000019 0.000019 132 C 7 XZ -0.001294 0.010822 0.001371 -0.004484 -0.000338 133 C 7 YZ 0.000704 -0.004623 0.010445 0.004232 -0.002464 134 C 8 S -0.000467 -0.000118 -0.000019 0.000045 0.000000 135 C 8 S -0.000757 -0.000187 -0.000034 0.000085 0.000009 136 C 8 X -0.000365 0.000567 0.000795 0.000035 -0.000195 137 C 8 Y -0.113286 -0.012572 0.000774 0.000584 0.000473 138 C 8 Z 0.004852 -0.038892 -0.056229 -0.040417 -0.012247 139 C 8 S 0.001660 0.000541 0.000106 -0.000011 0.000181 140 C 8 X 0.003458 0.001302 0.001278 0.000007 -0.000243 141 C 8 Y -0.159410 -0.017718 0.001097 0.000848 0.000706 142 C 8 Z 0.007480 -0.059529 -0.085951 -0.063853 -0.019776 143 C 8 S 0.017968 0.001688 -0.003265 -0.002663 -0.004853 144 C 8 X 0.020391 0.001075 0.000610 -0.004317 -0.004983 145 C 8 Y -0.114537 -0.012942 0.003352 -0.001265 -0.000868 146 C 8 Z 0.005248 -0.040123 -0.067981 -0.047949 -0.017475 147 C 8 XX -0.014794 -0.001885 -0.000094 0.000214 0.000208 148 C 8 YY 0.014688 0.001876 0.000016 -0.000060 -0.000067 149 C 8 ZZ 0.000121 0.000070 0.000022 0.000028 -0.000013 150 C 8 XY -0.006956 -0.000800 0.000043 0.000068 0.000104 151 C 8 XZ -0.001672 0.013182 0.008193 -0.009524 -0.014326 152 C 8 YZ 0.000200 -0.001688 -0.003951 -0.003995 -0.005866 153 C 9 S -0.001012 -0.000258 0.000130 -0.000044 0.000036 154 C 9 S -0.001587 -0.000400 0.000209 -0.000087 0.000066 155 C 9 X 0.002091 -0.000509 0.000610 -0.000150 0.000241 156 C 9 Y 0.009171 0.005643 -0.003131 0.000685 -0.000607 157 C 9 Z -0.005285 0.037477 -0.057453 -0.040573 0.011400 158 C 9 S 0.005430 0.001368 -0.000628 -0.000086 0.000013 159 C 9 X 0.003119 -0.001006 0.001237 -0.000375 0.000534 160 C 9 Y 0.013240 0.007967 -0.004402 0.000948 -0.000813 161 C 9 Z -0.008087 0.057387 -0.087844 -0.064109 0.018438 162 C 9 S 0.012288 -0.000486 0.001375 0.008012 -0.005865 163 C 9 X 0.012790 0.005040 -0.003448 -0.004613 0.001815 164 C 9 Y 0.017581 0.007162 -0.005560 0.001223 -0.000282 165 C 9 Z -0.005418 0.038486 -0.069299 -0.048184 0.016406 166 C 9 XX -0.001292 -0.000940 0.000378 -0.000408 0.000343 167 C 9 YY 0.001666 0.001039 -0.000380 0.000212 -0.000216 168 C 9 ZZ 0.000185 0.000106 0.000011 -0.000015 -0.000029 169 C 9 XY -0.000034 -0.000264 0.000156 -0.000082 0.000108 170 C 9 XZ -0.001747 0.012941 -0.008448 0.009805 -0.014165 171 C 9 YZ 0.000248 -0.001597 0.004051 0.004091 -0.005802 172 C 10 S 0.005654 0.000654 -0.000084 0.000015 -0.000018 173 C 10 S 0.009049 0.001040 -0.000137 0.000017 -0.000030 174 C 10 X -0.020236 -0.001399 0.000615 -0.000294 -0.000152 175 C 10 Y -0.044532 -0.005186 -0.000055 0.000142 0.000095 176 C 10 Z -0.000978 0.001839 0.089204 -0.027038 -0.008613 177 C 10 S -0.028780 -0.003624 0.000342 -0.000282 -0.000001 178 C 10 X -0.025522 -0.001627 0.000931 -0.000370 -0.000133 179 C 10 Y -0.060042 -0.006951 -0.000154 0.000263 0.000263 180 C 10 Z -0.001297 0.001509 0.135880 -0.041277 -0.012326 181 C 10 S -0.021413 0.003340 0.000096 0.006266 0.006524 182 C 10 X -0.038223 -0.003200 0.001976 0.001229 0.001615 183 C 10 Y 0.015768 0.003807 -0.001134 0.002504 0.002374 184 C 10 Z -0.001838 0.010729 0.111284 -0.031048 -0.011653 185 C 10 XX -0.007757 -0.000853 -0.000043 -0.000039 0.000001 186 C 10 YY 0.010888 0.001220 0.000181 -0.000161 -0.000063 187 C 10 ZZ -0.003577 -0.000543 -0.000176 0.000073 0.000028 188 C 10 XY 0.013755 0.001558 -0.000190 -0.000055 -0.000024 189 C 10 XZ -0.000292 0.003827 0.000390 -0.004172 -0.000581 190 C 10 YZ 0.000581 -0.003576 -0.020906 0.010485 0.006107 191 C 11 S 0.000716 0.000259 -0.000334 0.000070 -0.000042 192 C 11 S 0.001128 0.000398 -0.000503 0.000104 -0.000056 193 C 11 X -0.009250 -0.000770 0.000027 -0.000233 0.000076 194 C 11 Y 0.009565 0.002861 -0.001771 0.000219 -0.000161 195 C 11 Z 0.001446 0.000394 0.089985 -0.027299 0.008293 196 C 11 S -0.004346 -0.001833 0.002152 -0.000359 0.000335 197 C 11 X -0.013461 -0.001285 0.000165 -0.000172 -0.000105 198 C 11 Y 0.013225 0.003821 -0.002404 0.000337 -0.000270 199 C 11 Z 0.001999 0.001892 0.137044 -0.041658 0.011834 200 C 11 S 0.013446 0.010638 -0.010170 -0.003112 0.001819 201 C 11 X -0.008565 -0.001789 0.001096 0.000052 0.002810 202 C 11 Y -0.010589 -0.005698 0.005989 -0.000189 0.000500 203 C 11 Z 0.002892 -0.007943 0.112603 -0.031408 0.011302 204 C 11 XX -0.000291 -0.000474 0.000417 -0.000066 0.000107 205 C 11 YY 0.000444 0.000525 -0.000077 0.000028 -0.000003 206 C 11 ZZ -0.000675 -0.000372 0.000193 -0.000066 0.000067 207 C 11 XY 0.001787 0.000699 -0.000260 -0.000005 -0.000007 208 C 11 XZ -0.000478 0.003799 -0.000455 0.004185 -0.000494 209 C 11 YZ 0.000703 -0.003057 0.021101 -0.010602 0.005967 210 C 12 S 0.009209 0.000920 -0.000066 -0.000077 -0.000033 211 C 12 S 0.015391 0.001547 -0.000108 -0.000119 -0.000047 212 C 12 X 0.026781 0.003057 0.000253 -0.000630 -0.000449 213 C 12 Y -0.075394 -0.008367 0.000478 0.000053 0.000032 214 C 12 Z -0.008555 0.086019 0.024500 0.025447 0.008075 215 C 12 S -0.042905 -0.004274 0.000269 0.000591 0.000423 216 C 12 X 0.044519 0.004976 0.000204 -0.000870 -0.000634 217 C 12 Y -0.120375 -0.013390 0.000816 0.000116 0.000119 218 C 12 Z -0.013282 0.133936 0.037952 0.040978 0.014460 219 C 12 S 0.032285 0.002164 0.001263 -0.008437 -0.009238 220 C 12 X -0.002352 -0.000533 -0.001615 0.002751 0.003046 221 C 12 Y -0.044244 -0.006629 -0.000938 -0.003606 -0.004301 222 C 12 Z -0.012247 0.118064 0.037309 0.046482 0.019756 223 C 12 XX -0.016993 -0.002186 0.000078 -0.000042 0.000109 224 C 12 YY 0.025976 0.003169 -0.000044 0.000016 -0.000035 225 C 12 ZZ 0.000215 0.000047 -0.000058 0.000104 0.000048 226 C 12 XY -0.018095 -0.002021 0.000099 0.000192 0.000192 227 C 12 XZ -0.000807 0.004742 -0.000670 0.005272 0.001186 228 C 12 YZ 0.000344 -0.004850 -0.003784 -0.014379 -0.015864 229 C 13 S 0.001060 0.000221 -0.000221 0.000169 -0.000080 230 C 13 S 0.001752 0.000398 -0.000376 0.000258 -0.000117 231 C 13 X -0.007832 -0.002343 0.000990 -0.000755 0.000517 232 C 13 Y 0.004583 0.003071 -0.001632 0.000296 -0.000169 233 C 13 Z 0.010619 -0.085166 0.026252 0.025651 -0.007742 234 C 13 S -0.004636 -0.000743 0.000836 -0.001260 0.000810 235 C 13 X -0.011686 -0.003540 0.001571 -0.001260 0.000914 236 C 13 Y 0.007638 0.004965 -0.002547 0.000546 -0.000363 237 C 13 Z 0.016534 -0.132612 0.040683 0.041324 -0.013912 238 C 13 S -0.016356 -0.008138 0.007928 0.012480 -0.011082 239 C 13 X -0.014579 -0.004006 0.002019 0.003573 -0.004095 240 C 13 Y 0.005337 0.006814 -0.005062 -0.006609 0.004890 241 C 13 Z 0.014596 -0.116953 0.039850 0.046889 -0.019047 242 C 13 XX -0.001640 -0.000976 0.000330 -0.000083 0.000143 243 C 13 YY 0.002437 0.001600 -0.000658 0.000054 -0.000090 244 C 13 ZZ 0.000115 0.000031 -0.000010 -0.000182 0.000135 245 C 13 XY -0.001013 -0.000871 0.000460 -0.000184 0.000135 246 C 13 XZ -0.000579 0.004784 0.000608 -0.005306 0.001086 247 C 13 YZ 0.000604 -0.004762 0.003929 0.014647 -0.015588 248 C 14 S 0.001557 0.000303 0.000052 0.000006 0.000000 249 C 14 S 0.002526 0.000489 0.000082 0.000008 -0.000004 250 C 14 X -0.012295 -0.002436 -0.000380 0.000440 0.000543 251 C 14 Y 0.102295 0.011630 -0.000661 -0.000332 -0.000301 252 C 14 Z 0.000474 -0.001769 -0.036092 -0.067043 -0.071793 253 C 14 S -0.011045 -0.001819 -0.000235 -0.000100 -0.000131 254 C 14 X -0.014337 -0.002991 -0.000499 0.000614 0.000734 255 C 14 Y 0.143995 0.016344 -0.000945 -0.000598 -0.000572 256 C 14 Z 0.000758 -0.002619 -0.055756 -0.102426 -0.109711 257 C 14 S -0.013298 -0.001094 -0.000417 0.004855 0.006122 258 C 14 X -0.045877 -0.006217 0.000945 0.000659 0.001186 259 C 14 Y 0.103528 0.011053 -0.000983 -0.002661 -0.003271 260 C 14 Z 0.000808 -0.005179 -0.041432 -0.086087 -0.091611 261 C 14 XX -0.015232 -0.001814 0.000028 0.000109 0.000141 262 C 14 YY 0.014861 0.001752 -0.000050 -0.000095 -0.000116 263 C 14 ZZ -0.000269 0.000032 0.000014 -0.000055 -0.000119 264 C 14 XY -0.021481 -0.002384 0.000157 0.000041 0.000046 265 C 14 XZ -0.000753 0.005922 0.002109 -0.003602 -0.008483 266 C 14 YZ -0.000407 0.001597 0.005057 0.005935 0.004602 267 C 15 S 0.000500 0.000242 -0.000017 0.000149 -0.000159 268 C 15 S 0.000813 0.000389 -0.000030 0.000248 -0.000264 269 C 15 X 0.002949 0.001779 0.000321 0.001570 -0.001512 270 C 15 Y -0.009110 -0.005235 0.002338 -0.000641 0.000567 271 C 15 Z -0.000440 0.001001 -0.036663 -0.068251 0.070521 272 C 15 S -0.002603 -0.001353 0.000243 -0.000444 0.000514 273 C 15 X 0.003594 0.002253 0.000593 0.002371 -0.002294 274 C 15 Y -0.012748 -0.007257 0.003178 -0.001048 0.000882 275 C 15 Z -0.000677 0.001430 -0.056626 -0.104280 0.107774 276 C 15 S 0.005131 0.004119 -0.005150 -0.008864 0.007037 277 C 15 X 0.007813 0.003056 -0.000599 0.003624 -0.002861 278 C 15 Y -0.003946 -0.002221 -0.000160 -0.005493 0.004109 279 C 15 Z -0.000880 0.004304 -0.042204 -0.087551 0.089918 280 C 15 XX -0.001089 -0.000939 0.000340 -0.000327 0.000417 281 C 15 YY 0.001190 0.000778 -0.000357 0.000224 -0.000180 282 C 15 ZZ 0.000003 0.000114 0.000033 0.000257 -0.000362 283 C 15 XY -0.001701 -0.001000 0.000520 -0.000078 0.000085 284 C 15 XZ -0.000775 0.005851 -0.002210 0.003749 -0.008427 285 C 15 YZ -0.000262 0.001492 -0.005147 -0.006016 0.004489 286 C 16 S -0.005410 -0.000555 0.000052 0.000018 0.000016 287 C 16 S -0.008607 -0.000885 0.000081 0.000027 0.000023 288 C 16 X -0.034511 -0.006024 -0.000473 0.000528 0.001028 289 C 16 Y 0.106034 0.012173 -0.000616 -0.000235 -0.000279 290 C 16 Z -0.006592 0.057288 0.002806 -0.020813 -0.051494 291 C 16 S 0.026716 0.002768 -0.000244 -0.000153 -0.000178 292 C 16 X -0.048727 -0.008634 -0.000685 0.000675 0.001412 293 C 16 Y 0.143627 0.016493 -0.000825 -0.000427 -0.000490 294 C 16 Z -0.010112 0.088555 0.004752 -0.032108 -0.079056 295 C 16 S 0.001169 0.001267 0.000920 0.003735 0.004705 296 C 16 X -0.009062 -0.004155 -0.001041 -0.001950 -0.001848 297 C 16 Y 0.093088 0.010777 -0.001299 0.001003 0.000898 298 C 16 Z -0.006102 0.056960 -0.001611 -0.029091 -0.066936 299 C 16 XX -0.010993 -0.001369 -0.000068 -0.000024 -0.000059 300 C 16 YY 0.011088 0.001504 0.000070 -0.000070 -0.000096 301 C 16 ZZ 0.000209 -0.000130 -0.000015 0.000052 0.000096 302 C 16 XY -0.009921 -0.000921 0.000181 0.000106 0.000105 303 C 16 XZ 0.000544 -0.006993 -0.000358 0.002246 0.004678 304 C 16 YZ 0.000266 -0.003772 -0.003498 -0.008124 -0.009460 305 C 17 S -0.000694 0.000072 0.000072 0.000059 -0.000199 306 C 17 S -0.001113 0.000103 0.000119 0.000107 -0.000327 307 C 17 X 0.008008 0.004280 -0.001081 0.000686 -0.000987 308 C 17 Y -0.007723 -0.004880 0.002197 -0.000479 0.000270 309 C 17 Z 0.007098 -0.057079 0.003730 -0.021646 0.051085 310 C 17 S 0.003456 -0.000343 -0.000259 0.000126 0.000581 311 C 17 X 0.011317 0.006275 -0.001649 0.000816 -0.001327 312 C 17 Y -0.010306 -0.006487 0.002917 -0.000704 0.000366 313 C 17 Z 0.010965 -0.088220 0.006187 -0.033386 0.078425 314 C 17 S 0.003613 0.003866 -0.004556 -0.010052 0.008465 315 C 17 X 0.007817 0.007047 -0.003431 -0.006688 0.005133 316 C 17 Y -0.010594 -0.005532 0.002051 0.001653 -0.001714 317 C 17 Z 0.006960 -0.056851 -0.000755 -0.030144 0.066363 318 C 17 XX -0.001674 -0.000905 0.000353 0.000064 -0.000065 319 C 17 YY 0.001590 0.000704 -0.000327 0.000014 0.000088 320 C 17 ZZ 0.000022 0.000002 0.000042 0.000158 -0.000181 321 C 17 XY -0.000352 -0.000215 0.000149 -0.000100 0.000099 322 C 17 XZ 0.000805 -0.006966 0.000479 -0.002324 0.004636 323 C 17 YZ 0.000500 -0.003644 0.003608 0.008281 -0.009316 324 C 18 S -0.001601 -0.000227 -0.000037 -0.000079 -0.000108 325 C 18 S -0.002531 -0.000362 -0.000059 -0.000119 -0.000163 326 C 18 X 0.018773 0.003005 0.000718 0.000364 0.000527 327 C 18 Y -0.113787 -0.012988 0.000637 0.000230 0.000210 328 C 18 Z -0.002685 0.028988 -0.017483 -0.059332 -0.086693 329 C 18 S 0.008123 0.001108 0.000160 0.000480 0.000656 330 C 18 X 0.026558 0.004213 0.001028 0.000596 0.000864 331 C 18 Y -0.159688 -0.018217 0.000907 0.000348 0.000328 332 C 18 Z -0.004108 0.044345 -0.027259 -0.090161 -0.131652 333 C 18 S 0.034425 0.003533 -0.000418 -0.003445 -0.004360 334 C 18 X -0.018609 -0.001211 0.001516 0.001477 0.002220 335 C 18 Y -0.101919 -0.010936 0.000568 0.001912 0.002171 336 C 18 Z -0.003869 0.036912 -0.017306 -0.075903 -0.114538 337 C 18 XX -0.010433 -0.001403 -0.000054 0.000015 0.000058 338 C 18 YY 0.010508 0.001331 0.000024 0.000003 0.000010 339 C 18 ZZ -0.000177 0.000022 0.000037 0.000090 0.000078 340 C 18 XY -0.018782 -0.001839 0.000242 0.000028 -0.000037 341 C 18 XZ -0.000298 0.001454 0.003830 0.006914 0.006573 342 C 18 YZ 0.000421 -0.006131 -0.000821 0.001548 0.004594 343 C 19 S -0.000440 -0.000283 0.000006 -0.000192 0.000292 344 C 19 S -0.000707 -0.000442 0.000003 -0.000320 0.000476 345 C 19 X -0.003643 -0.001857 0.000693 0.000170 -0.000617 346 C 19 Y 0.009663 0.005697 -0.002347 0.000914 -0.000925 347 C 19 Z 0.003416 -0.029270 -0.017338 -0.060797 0.085622 348 C 19 S 0.002055 0.001428 -0.000146 0.000516 -0.001040 349 C 19 X -0.005344 -0.002595 0.001018 0.000350 -0.000990 350 C 19 Y 0.013687 0.008001 -0.003259 0.001436 -0.001478 351 C 19 Z 0.005218 -0.044789 -0.027040 -0.092380 0.130019 352 C 19 S 0.000655 -0.001948 0.002614 0.011199 -0.009716 353 C 19 X 0.000670 -0.000959 0.001167 0.004192 -0.004116 354 C 19 Y 0.005004 0.002485 -0.000327 0.005664 -0.004938 355 C 19 Z 0.004442 -0.037227 -0.017012 -0.077744 0.113102 356 C 19 XX -0.001514 -0.000701 0.000347 0.000079 -0.000115 357 C 19 YY 0.001374 0.000877 -0.000280 0.000114 -0.000182 358 C 19 ZZ -0.000009 -0.000054 -0.000142 -0.000397 0.000429 359 C 19 XY -0.001052 -0.000580 0.000329 -0.000124 0.000081 360 C 19 XZ -0.000235 0.001371 -0.003905 -0.007025 0.006436 361 C 19 YZ 0.000760 -0.006066 0.000932 -0.001614 0.004554 362 H 20 S 0.020390 0.001945 -0.000222 0.000056 0.000164 363 H 20 S 0.034001 0.003895 0.000341 -0.000085 0.000406 364 H 20 S 0.020113 0.001719 0.000308 -0.000424 -0.000233 365 H 20 X 0.001056 0.000035 -0.000092 0.000028 0.000089 366 H 20 Y -0.001496 -0.000144 0.000016 -0.000027 -0.000089 367 H 20 Z 0.000933 -0.007616 -0.005857 0.002690 0.005868 368 H 21 S -0.001852 0.000489 -0.000302 0.000003 0.000112 369 H 21 S -0.003441 0.001557 -0.001341 -0.000013 0.000198 370 H 21 S -0.009781 -0.000341 -0.000194 0.000387 -0.000293 371 H 21 X 0.000174 0.000039 -0.000018 0.000014 -0.000055 372 H 21 Y -0.000133 0.000059 -0.000076 -0.000021 0.000091 373 H 21 Z -0.001047 0.007450 -0.006046 0.002815 -0.005826 374 CL22 S -0.001635 -0.000183 0.000001 0.000000 -0.000002 375 CL22 S -0.004679 -0.000524 0.000004 0.000001 -0.000006 376 CL22 S 0.009492 0.001063 -0.000003 -0.000010 0.000005 377 CL22 S 0.021510 0.002414 -0.000045 0.000035 0.000065 378 CL22 S -0.025059 -0.002742 0.000016 0.000083 0.000042 379 CL22 S -0.067011 -0.008021 -0.000031 -0.001172 -0.001426 380 CL22 X 0.051597 0.006873 0.000155 0.001372 0.000884 381 CL22 Y -0.119908 -0.013418 0.000578 0.000987 0.000823 382 CL22 Z 0.011244 -0.112857 -0.041929 -0.143615 -0.134165 383 CL22 X 0.008976 0.001194 0.000028 0.000232 0.000151 384 CL22 Y -0.020966 -0.002350 0.000100 0.000161 0.000133 385 CL22 Z 0.001904 -0.019109 -0.007163 -0.024281 -0.022698 386 CL22 X -0.052312 -0.006968 -0.000170 -0.001377 -0.000897 387 CL22 Y 0.122147 0.013703 -0.000582 -0.000946 -0.000778 388 CL22 Z -0.011112 0.111511 0.041883 0.143824 0.134835 389 CL22 X -0.085981 -0.011405 -0.000152 -0.002367 -0.001478 390 CL22 Y 0.198551 0.022087 -0.001019 -0.001974 -0.001735 391 CL22 Z -0.019477 0.195687 0.070770 0.250578 0.233708 392 CL22 X -0.040813 -0.005670 -0.000266 -0.001386 -0.000926 393 CL22 Y 0.101869 0.011258 -0.000605 -0.001311 -0.001218 394 CL22 Z -0.010054 0.101600 0.042436 0.150146 0.146018 395 CL22 XX -0.001778 -0.000159 0.000013 0.000155 0.000143 396 CL22 YY 0.021208 0.002349 -0.000115 -0.000095 -0.000060 397 CL22 ZZ -0.001774 -0.000176 -0.000021 0.000102 0.000091 398 CL22 XY -0.012215 -0.001489 0.000072 -0.000103 -0.000046 399 CL22 XZ 0.000546 -0.005994 -0.002776 -0.003511 -0.003028 400 CL22 YZ -0.001802 0.017986 0.005657 0.011616 0.008417 401 CL23 S -0.000144 -0.000079 0.000039 0.000000 -0.000003 402 CL23 S -0.000411 -0.000225 0.000111 -0.000001 -0.000009 403 CL23 S 0.000827 0.000452 -0.000224 0.000011 0.000012 404 CL23 S 0.001931 0.001069 -0.000527 -0.000051 0.000074 405 CL23 S -0.002193 -0.001063 0.000519 -0.000129 0.000024 406 CL23 S -0.006740 -0.004777 0.002621 0.002054 -0.001601 407 CL23 X -0.002429 -0.002673 0.001175 0.000775 -0.000281 408 CL23 Y 0.010686 0.005777 -0.002771 0.001598 -0.001207 409 CL23 Z -0.013904 0.111768 -0.044452 -0.145930 0.131481 410 CL23 X -0.000425 -0.000469 0.000209 0.000132 -0.000048 411 CL23 Y 0.001875 0.001021 -0.000490 0.000262 -0.000198 412 CL23 Z -0.002355 0.018923 -0.007590 -0.024672 0.022244 413 CL23 X 0.002472 0.002739 -0.001228 -0.000786 0.000287 414 CL23 Y -0.010927 -0.005963 0.002865 -0.001532 0.001163 415 CL23 Z 0.013741 -0.110429 0.044382 0.146148 -0.132142 416 CL23 X 0.004120 0.004305 -0.001774 -0.001277 0.000448 417 CL23 Y -0.017461 -0.009196 0.004362 -0.003235 0.002437 418 CL23 Z 0.024084 -0.193853 0.075131 0.254621 -0.229038 419 CL23 X 0.002317 0.002334 -0.001067 -0.000634 0.000270 420 CL23 Y -0.008706 -0.004470 0.002076 -0.002098 0.001650 421 CL23 Z 0.012547 -0.100519 0.044751 0.152625 -0.143149 422 CL23 XX -0.000301 -0.000076 0.000014 -0.000194 0.000143 423 CL23 YY 0.002088 0.001061 -0.000505 0.000152 -0.000105 424 CL23 ZZ -0.000091 0.000032 0.000000 -0.000179 0.000122 425 CL23 XY -0.000597 -0.000562 0.000230 0.000034 0.000000 426 CL23 XZ 0.000749 -0.005912 0.002914 0.003566 -0.002969 427 CL23 YZ -0.002217 0.017815 -0.006036 -0.011770 0.008218 428 H 24 S 0.097204 0.011231 -0.000451 -0.000303 -0.000303 429 H 24 S 0.139769 0.016271 -0.000410 -0.000262 -0.000148 430 H 24 S 0.076613 0.009146 -0.000135 0.000020 0.000120 431 H 24 X 0.003278 0.000327 -0.000042 0.000043 0.000052 432 H 24 Y -0.004995 -0.000610 -0.000024 -0.000012 -0.000018 433 H 24 Z 0.000104 -0.000281 -0.002992 -0.005208 -0.005622 434 H 25 S 0.008567 0.005083 -0.002180 0.000798 -0.000671 435 H 25 S 0.012533 0.007716 -0.003353 0.000421 -0.000519 436 H 25 S 0.008463 0.004720 -0.002236 -0.000270 0.000046 437 H 25 X -0.000304 -0.000137 0.000137 0.000100 -0.000095 438 H 25 Y 0.000508 0.000316 -0.000117 -0.000001 -0.000010 439 H 25 Z -0.000060 0.000218 -0.003039 -0.005305 0.005526 440 H 26 S -0.043248 -0.006170 -0.000372 0.000223 0.000277 441 H 26 S -0.065904 -0.009097 -0.000470 0.000867 0.001004 442 H 26 S -0.045582 -0.005860 -0.000119 0.000828 0.001014 443 H 26 X 0.004443 0.000480 -0.000002 -0.000033 0.000007 444 H 26 Y 0.005079 0.000560 -0.000031 -0.000016 -0.000021 445 H 26 Z -0.000444 0.004887 0.000509 -0.001094 -0.003628 446 H 27 S -0.008023 -0.003787 0.001235 -0.000354 0.000186 447 H 27 S -0.011440 -0.004775 0.001349 -0.002224 0.001818 448 H 27 S -0.006549 -0.002528 0.000605 -0.002356 0.002061 449 H 27 X -0.000653 -0.000093 0.000062 -0.000120 0.000016 450 H 27 Y -0.000175 -0.000201 0.000117 -0.000022 0.000023 451 H 27 Z 0.000580 -0.004861 0.000594 -0.001163 0.003618 452 H 28 S -0.068460 -0.006974 0.000839 0.000051 -0.000048 453 H 28 S -0.098885 -0.010199 0.001149 -0.000089 -0.000284 454 H 28 S -0.049934 -0.005240 0.000550 -0.000252 -0.000425 455 H 28 X 0.007536 0.000847 -0.000023 0.000053 0.000077 456 H 28 Y -0.000349 -0.000119 -0.000025 0.000029 0.000044 457 H 28 Z -0.000105 0.002001 -0.001395 -0.004603 -0.006734 458 H 29 S -0.004099 -0.002409 0.001327 -0.000298 0.000335 459 H 29 S -0.006027 -0.003803 0.002273 0.000489 -0.000336 460 H 29 S -0.003362 -0.002256 0.001412 0.001106 -0.000881 461 H 29 X -0.000672 -0.000389 0.000182 0.000021 -0.000032 462 H 29 Y 0.000208 0.000079 -0.000002 0.000053 -0.000032 463 H 29 Z 0.000230 -0.002015 -0.001385 -0.004712 0.006643 464 O 30 S 0.005027 0.000610 -0.000046 0.000000 0.000001 465 O 30 S 0.008231 0.000998 -0.000076 -0.000001 -0.000001 466 O 30 X -0.025622 -0.002238 0.000921 -0.000073 -0.000200 467 O 30 Y 0.056916 0.006378 -0.001033 0.000193 0.000080 468 O 30 Z -0.001779 0.010656 0.128235 -0.054779 -0.026168 469 O 30 S -0.026234 -0.003196 0.000248 -0.000017 -0.000040 470 O 30 X -0.036802 -0.003221 0.001363 -0.000114 -0.000249 471 O 30 Y 0.077178 0.008640 -0.001494 0.000305 0.000144 472 O 30 Z -0.002514 0.014701 0.186773 -0.079347 -0.037021 473 O 30 S -0.023907 -0.002786 0.000000 0.000259 0.000343 474 O 30 X -0.029589 -0.002523 0.000991 -0.000176 -0.000529 475 O 30 Y 0.070393 0.007820 -0.001329 0.000224 0.000067 476 O 30 Z -0.002530 0.015483 0.161475 -0.073342 -0.037726 477 O 30 XX -0.002352 -0.000253 0.000016 -0.000009 -0.000009 478 O 30 YY 0.004582 0.000496 -0.000155 0.000041 0.000008 479 O 30 ZZ -0.002300 -0.000256 0.000129 -0.000042 -0.000035 480 O 30 XY -0.001847 -0.000120 0.000077 -0.000022 -0.000027 481 O 30 XZ -0.000009 0.000035 0.000815 -0.000322 0.000220 482 O 30 YZ -0.000128 0.000729 0.012972 -0.004831 -0.002059 76 77 78 79 80 -0.3199 -0.3180 -0.2837 -0.2785 -0.2683 A A A A A 1 O 1 S 0.001463 -0.002460 -0.000046 0.002618 -0.000002 2 O 1 S 0.002410 -0.004062 -0.000068 0.004244 0.000010 3 O 1 X -0.054405 0.028374 -0.004298 0.187005 -0.001293 4 O 1 Y 0.000275 0.003616 0.000498 -0.023240 0.000470 5 O 1 Z 0.000002 0.000094 -0.011274 -0.001953 0.087582 6 O 1 S -0.007401 0.012778 0.000362 -0.015583 0.000181 7 O 1 X -0.077454 0.040178 -0.006109 0.266846 -0.001810 8 O 1 Y 0.001014 0.004095 0.000718 -0.031941 0.000737 9 O 1 Z -0.000003 0.000141 -0.017135 -0.002805 0.124374 10 O 1 S -0.013334 0.020310 -0.000917 -0.006524 -0.001961 11 O 1 X -0.076178 0.040554 -0.006237 0.263455 -0.002090 12 O 1 Y 0.003317 0.003173 0.000843 -0.038242 0.000722 13 O 1 Z -0.000004 0.000153 -0.013734 -0.002814 0.131268 14 O 1 XX 0.000522 -0.000575 0.000054 -0.000650 0.000056 15 O 1 YY -0.000381 0.000146 0.000002 0.000874 0.000010 16 O 1 ZZ -0.000040 0.000238 0.000051 -0.001314 0.000103 17 O 1 XY 0.002115 -0.000740 0.000211 -0.008665 0.000053 18 O 1 XZ -0.000004 -0.000001 0.000603 0.000040 0.000191 19 O 1 YZ 0.000000 -0.000005 0.000806 0.000100 -0.004302 20 N 2 S -0.003178 -0.001663 -0.000153 0.004562 0.000068 21 N 2 S -0.005099 -0.002634 -0.000251 0.007380 0.000101 22 N 2 X 0.003932 0.010738 -0.000473 0.016846 0.000163 23 N 2 Y -0.003633 -0.009442 0.000144 0.002212 0.000732 24 N 2 Z -0.000093 -0.000458 -0.018426 -0.000691 0.013829 25 N 2 S 0.017236 0.009819 0.000692 -0.023768 -0.000613 26 N 2 X 0.004996 0.015427 -0.000806 0.027517 0.000195 27 N 2 Y -0.005788 -0.013090 0.000131 0.005367 0.001101 28 N 2 Z -0.000125 -0.000662 -0.026185 -0.001010 0.018917 29 N 2 S 0.006062 -0.008545 0.002147 -0.043760 0.002195 30 N 2 X 0.001968 0.011963 0.000731 0.011499 0.001245 31 N 2 Y 0.002072 -0.014102 0.000457 -0.017411 -0.000618 32 N 2 Z -0.000106 -0.000771 -0.033981 -0.001310 0.028346 33 N 2 XX 0.000378 0.000973 -0.000100 -0.001684 -0.000152 34 N 2 YY -0.000069 -0.000612 -0.000015 0.001219 0.000048 35 N 2 ZZ 0.000690 0.000621 0.000065 -0.000580 -0.000081 36 N 2 XY 0.002964 0.002695 0.000020 -0.005172 -0.000140 37 N 2 XZ 0.000031 0.000027 -0.010930 -0.000174 0.001985 38 N 2 YZ -0.000023 -0.000023 -0.006214 -0.000073 0.002143 39 N 3 S 0.003256 -0.001534 0.000136 -0.004569 -0.000107 40 N 3 S 0.005223 -0.002427 0.000220 -0.007393 -0.000176 41 N 3 X 0.004446 -0.010567 -0.000409 0.016856 0.000490 42 N 3 Y -0.004045 0.009275 -0.000294 0.002269 -0.000938 43 N 3 Z -0.000082 0.000442 -0.017856 -0.001138 0.033851 44 N 3 S -0.017689 0.009110 -0.000720 0.023803 0.000514 45 N 3 X 0.005739 -0.015213 -0.000648 0.027532 0.000656 46 N 3 Y -0.006360 0.012826 -0.000436 0.005454 -0.001338 47 N 3 Z -0.000096 0.000646 -0.025344 -0.001771 0.048551 48 N 3 S -0.005807 -0.008678 -0.000107 0.043852 0.002145 49 N 3 X 0.002531 -0.011892 -0.000583 0.011522 0.001380 50 N 3 Y 0.001443 0.014220 -0.001175 -0.017346 -0.002621 51 N 3 Z -0.000162 0.000719 -0.033044 -0.001589 0.064464 52 N 3 XX -0.000424 0.000953 0.000069 0.001696 -0.000106 53 N 3 YY 0.000103 -0.000609 0.000055 -0.001236 0.000087 54 N 3 ZZ -0.000716 0.000590 -0.000134 0.000579 -0.000007 55 N 3 XY -0.003066 0.002547 -0.000050 0.005171 -0.000119 56 N 3 XZ -0.000027 0.000011 0.010952 0.000152 -0.001756 57 N 3 YZ 0.000029 -0.000024 0.006225 0.000045 -0.002418 58 C 4 S 0.004138 0.000728 -0.000018 -0.016712 -0.000430 59 C 4 S 0.006645 0.001182 -0.000035 -0.026943 -0.000709 60 C 4 X -0.008865 -0.010774 0.000894 0.035434 0.001251 61 C 4 Y 0.015465 0.009123 0.000683 -0.050638 -0.001529 62 C 4 Z -0.000023 -0.000029 0.095738 0.001396 -0.021330 63 C 4 S -0.017788 -0.003007 0.000085 0.076772 0.001764 64 C 4 X -0.011550 -0.014810 0.001475 0.044977 0.001403 65 C 4 Y 0.022495 0.012707 0.001073 -0.074814 -0.002275 66 C 4 Z -0.000033 -0.000036 0.149512 0.002285 -0.035805 67 C 4 S -0.083817 -0.025836 0.005790 0.151873 0.013616 68 C 4 X 0.028731 -0.019741 -0.002656 0.046727 0.000206 69 C 4 Y 0.034184 0.031092 0.000122 -0.078753 -0.007358 70 C 4 Z -0.000535 0.000109 0.138977 0.002355 -0.027694 71 C 4 XX 0.000925 0.000475 -0.000300 -0.003566 -0.000131 72 C 4 YY 0.000284 0.000417 0.000055 -0.000730 -0.000165 73 C 4 ZZ -0.000102 -0.000224 0.000197 0.001368 -0.000031 74 C 4 XY -0.001023 0.002307 -0.000231 0.006534 -0.000092 75 C 4 XZ 0.000020 -0.000022 -0.013177 -0.000160 0.000732 76 C 4 YZ -0.000012 -0.000090 -0.003731 -0.000138 0.001197 77 C 5 S -0.004178 0.000548 -0.000076 0.016740 0.000038 78 C 5 S -0.006710 0.000891 -0.000119 0.026989 0.000063 79 C 5 X -0.009341 0.010374 0.000385 0.035495 -0.000816 80 C 5 Y 0.015827 -0.008406 0.001119 -0.050703 0.000381 81 C 5 Z 0.000012 -0.000023 0.095934 0.001065 -0.017811 82 C 5 S 0.017963 -0.002240 0.000272 -0.076895 -0.000342 83 C 5 X -0.012207 0.014289 0.000942 0.045069 -0.001022 84 C 5 Y 0.022993 -0.011667 0.001707 -0.074908 0.000545 85 C 5 Z -0.000016 -0.000025 0.149828 0.001776 -0.028603 86 C 5 S 0.085036 -0.022002 -0.000309 -0.152568 0.002686 87 C 5 X 0.027775 0.021095 -0.006285 0.047143 -0.011994 88 C 5 Y 0.035495 -0.029443 0.000180 -0.079076 0.001632 89 C 5 Z -0.000212 -0.000283 0.139164 0.001532 -0.036704 90 C 5 XX -0.000941 0.000421 0.000274 0.003546 0.000119 91 C 5 YY -0.000308 0.000410 -0.000120 0.000758 -0.000193 92 C 5 ZZ 0.000114 -0.000221 -0.000185 -0.001371 0.000040 93 C 5 XY 0.000922 0.002359 0.000131 -0.006523 -0.000264 94 C 5 XZ -0.000017 -0.000027 0.013153 0.000195 -0.000388 95 C 5 YZ 0.000015 -0.000088 0.003667 0.000150 -0.003046 96 C 6 S -0.011453 -0.010719 -0.000157 0.009689 0.000164 97 C 6 S -0.018571 -0.017366 -0.000252 0.015820 0.000279 98 C 6 X 0.013668 0.019919 0.000057 0.049646 0.001696 99 C 6 Y -0.032014 -0.030574 -0.000252 0.041046 0.001591 100 C 6 Z 0.000281 0.000296 -0.066333 -0.000522 -0.046485 101 C 6 S 0.050445 0.047713 0.000723 -0.042496 -0.000721 102 C 6 X 0.016731 0.024883 0.000360 0.061427 0.002231 103 C 6 Y -0.046616 -0.045370 -0.000271 0.053264 0.002036 104 C 6 Z 0.000369 0.000389 -0.104434 -0.000873 -0.071572 105 C 6 S 0.181116 0.151196 -0.000370 -0.130550 -0.001023 106 C 6 X 0.070989 0.083161 -0.002793 0.153394 0.000659 107 C 6 Y -0.047929 -0.040578 -0.001895 0.115197 0.007496 108 C 6 Z 0.001054 0.001051 -0.093804 -0.000427 -0.074593 109 C 6 XX -0.001622 -0.001166 -0.000011 0.005643 0.000343 110 C 6 YY -0.004303 -0.004074 0.000026 0.001568 0.000089 111 C 6 ZZ 0.000270 0.000362 -0.000024 -0.000748 -0.000151 112 C 6 XY -0.000120 -0.000459 0.000021 -0.000834 -0.000011 113 C 6 XZ 0.000000 0.000004 0.005943 0.000109 -0.004187 114 C 6 YZ -0.000057 -0.000060 -0.007755 -0.000102 0.001939 115 C 7 S 0.011923 -0.010209 0.000128 -0.009714 0.000214 116 C 7 S 0.019332 -0.016537 0.000218 -0.015858 0.000340 117 C 7 X 0.014573 -0.019325 -0.000007 0.049607 0.001232 118 C 7 Y -0.033255 0.029055 -0.001035 0.040938 -0.000653 119 C 7 Z 0.000462 -0.000465 -0.067277 0.000942 -0.118603 120 C 7 S -0.052545 0.045469 -0.000390 0.042587 -0.001098 121 C 7 X 0.017936 -0.024212 0.000250 0.061280 0.001854 122 C 7 Y -0.048437 0.043148 -0.001504 0.053030 -0.001105 123 C 7 Z 0.000659 -0.000642 -0.105921 0.001241 -0.183672 124 C 7 S -0.187431 0.142919 -0.003732 0.130873 0.000807 125 C 7 X 0.074512 -0.079955 0.005911 0.153497 0.013651 126 C 7 Y -0.049700 0.038278 0.001683 0.115558 0.004397 127 C 7 Z 0.001181 -0.001270 -0.095170 0.002662 -0.189268 128 C 7 XX 0.001685 -0.001104 0.000189 -0.005691 -0.000179 129 C 7 YY 0.004477 -0.003874 0.000160 -0.001567 -0.000020 130 C 7 ZZ -0.000289 0.000350 -0.000082 0.000750 0.000162 131 C 7 XY 0.000185 -0.000489 -0.000021 0.000792 0.000052 132 C 7 XZ 0.000006 0.000007 -0.005923 -0.000185 0.008173 133 C 7 YZ 0.000004 -0.000005 0.007805 0.000121 -0.002070 134 C 8 S 0.005243 0.004485 0.000203 -0.001727 0.000022 135 C 8 S 0.008465 0.007288 0.000311 -0.002605 0.000026 136 C 8 X -0.009135 -0.012924 0.000449 -0.000224 0.000170 137 C 8 Y 0.018950 0.017886 0.000654 -0.018373 -0.000692 138 C 8 Z 0.000219 0.000127 -0.088085 -0.001686 0.017450 139 C 8 S -0.023916 -0.020570 -0.001223 0.010257 -0.000058 140 C 8 X -0.012809 -0.019061 0.000917 -0.001276 0.000560 141 C 8 Y 0.027326 0.026753 0.000982 -0.025742 -0.001080 142 C 8 Z 0.000355 0.000230 -0.137772 -0.002661 0.028023 143 C 8 S -0.032176 -0.020809 -0.000379 -0.008709 -0.005098 144 C 8 X -0.027529 -0.029011 0.001682 -0.025575 -0.000247 145 C 8 Y 0.022465 0.014817 -0.000004 -0.030312 0.002850 146 C 8 Z 0.000013 -0.000091 -0.124795 -0.002284 0.019751 147 C 8 XX 0.002279 0.003238 -0.000127 0.004176 -0.000035 148 C 8 YY -0.001454 -0.001940 -0.000124 -0.002393 -0.000160 149 C 8 ZZ 0.000078 -0.000080 0.000003 0.000448 0.000067 150 C 8 XY 0.000555 0.000581 0.000021 -0.005960 -0.000324 151 C 8 XZ 0.000029 0.000086 0.002752 0.000065 0.000141 152 C 8 YZ -0.000028 -0.000016 0.006253 0.000007 0.009717 153 C 9 S -0.005442 0.004259 -0.000087 0.001715 0.000011 154 C 9 S -0.008790 0.006923 -0.000143 0.002585 0.000017 155 C 9 X -0.009722 0.012511 0.000231 -0.000215 -0.000524 156 C 9 Y 0.019585 -0.016904 0.000464 -0.018295 0.000241 157 C 9 Z 0.000166 -0.000039 -0.088435 -0.001392 0.016044 158 C 9 S 0.024834 -0.019541 0.000428 -0.010198 -0.000195 159 C 9 X -0.013681 0.018481 0.000654 -0.001258 -0.000527 160 C 9 Y 0.028271 -0.025317 0.000779 -0.025652 0.000523 161 C 9 Z 0.000271 -0.000087 -0.138337 -0.002153 0.025435 162 C 9 S 0.032975 -0.019458 0.005570 0.009230 0.008267 163 C 9 X -0.028713 0.027826 -0.006342 -0.025808 -0.008874 164 C 9 Y 0.022957 -0.013734 -0.001972 -0.029993 -0.004911 165 C 9 Z 0.000073 0.000102 -0.125306 -0.002461 0.016323 166 C 9 XX -0.002431 0.003142 -0.000007 -0.004173 0.000137 167 C 9 YY 0.001548 -0.001882 -0.000037 0.002391 -0.000106 168 C 9 ZZ -0.000074 -0.000083 0.000000 -0.000446 -0.000061 169 C 9 XY -0.000556 0.000531 -0.000097 0.005967 0.000146 170 C 9 XZ -0.000012 0.000070 -0.002682 -0.000124 0.000624 171 C 9 YZ 0.000023 -0.000013 -0.006381 0.000230 -0.022244 172 C 10 S -0.001101 0.000982 -0.000058 0.005087 0.000028 173 C 10 S -0.001754 0.001572 -0.000096 0.008128 0.000044 174 C 10 X 0.010229 0.012090 -0.000141 -0.021315 -0.001152 175 C 10 Y 0.002492 -0.000145 0.000083 -0.004466 0.000167 176 C 10 Z 0.000122 0.000156 -0.003846 0.000146 -0.004281 177 C 10 S 0.006721 -0.003742 0.000276 -0.025004 -0.000035 178 C 10 X 0.021387 0.021585 -0.000028 -0.047381 -0.002136 179 C 10 Y 0.004543 0.000992 0.000145 -0.007758 0.000177 180 C 10 Z 0.000158 0.000223 -0.003833 0.000411 -0.010982 181 C 10 S -0.000382 0.018503 -0.000675 0.052393 -0.001714 182 C 10 X -0.025854 -0.012449 -0.001646 0.096340 0.004279 183 C 10 Y 0.006865 0.016847 0.000072 0.008823 -0.001860 184 C 10 Z 0.000191 0.000175 -0.012959 -0.000807 0.002578 185 C 10 XX 0.003426 0.003264 -0.000132 -0.004883 -0.000169 186 C 10 YY -0.003473 -0.003145 -0.000067 0.004992 0.000215 187 C 10 ZZ 0.000762 0.000447 0.000160 -0.000648 -0.000054 188 C 10 XY 0.013596 0.008291 0.000448 -0.046961 -0.001456 189 C 10 XZ 0.000060 0.000032 -0.013170 -0.000423 -0.002850 190 C 10 YZ -0.000086 -0.000072 0.001815 0.000409 -0.011083 191 C 11 S 0.001036 0.001052 0.000035 -0.005079 -0.000073 192 C 11 S 0.001651 0.001684 0.000066 -0.008115 -0.000092 193 C 11 X 0.010654 -0.011561 0.000320 -0.021294 0.000432 194 C 11 Y 0.002427 0.000313 -0.000059 -0.004404 -0.000201 195 C 11 Z 0.000036 -0.000017 -0.003851 0.000026 -0.007510 196 C 11 S -0.006460 -0.004139 0.000138 0.024977 0.001022 197 C 11 X 0.022187 -0.020527 0.000830 -0.047371 0.000673 198 C 11 Y 0.004514 -0.000716 0.000084 -0.007691 -0.000149 199 C 11 Z 0.000051 -0.000042 -0.003883 0.000274 -0.020380 200 C 11 S -0.000175 0.018352 -0.007425 -0.052848 -0.016628 201 C 11 X -0.026640 0.011365 0.000194 0.096971 0.002322 202 C 11 Y 0.007607 -0.016516 0.003876 0.008701 0.008017 203 C 11 Z -0.000033 -0.000013 -0.012742 -0.000542 0.012711 204 C 11 XX -0.003590 0.003126 0.000014 0.004923 -0.000229 205 C 11 YY 0.003620 -0.002996 0.000165 -0.004992 0.000335 206 C 11 ZZ -0.000777 0.000410 -0.000006 0.000639 0.000329 207 C 11 XY -0.013984 0.007696 -0.001071 0.047044 -0.000311 208 C 11 XZ -0.000066 0.000046 0.013276 0.000171 0.009974 209 C 11 YZ -0.000008 0.000025 -0.001639 -0.000467 0.022969 210 C 12 S 0.001148 0.001000 -0.000051 -0.001089 0.000025 211 C 12 S 0.001959 0.001717 -0.000085 -0.001711 0.000041 212 C 12 X -0.024730 -0.028778 0.000074 -0.025238 -0.000075 213 C 12 Y -0.012108 -0.013145 0.000075 -0.005377 0.000002 214 C 12 Z -0.000298 -0.000325 0.015066 0.000076 -0.048757 215 C 12 S -0.002545 -0.001825 0.000136 0.007328 -0.000138 216 C 12 X -0.038415 -0.044454 0.000109 -0.036098 -0.000016 217 C 12 Y -0.018620 -0.019669 0.000044 -0.005195 0.000131 218 C 12 Z -0.000498 -0.000536 0.022864 0.000176 -0.076049 219 C 12 S -0.066777 -0.068209 0.004203 -0.088459 0.000108 220 C 12 X 0.075437 0.068103 -0.000930 -0.016904 -0.002181 221 C 12 Y 0.009016 0.004925 0.001878 -0.053943 -0.001988 222 C 12 Z 0.000916 0.000836 0.019408 0.000419 -0.062936 223 C 12 XX 0.011550 0.012502 -0.000384 0.002410 -0.000048 224 C 12 YY -0.010416 -0.011432 0.000060 -0.002725 -0.000048 225 C 12 ZZ 0.001063 0.001058 0.000239 0.000610 0.000059 226 C 12 XY -0.013225 -0.014547 -0.000044 -0.010328 -0.000221 227 C 12 XZ 0.000059 0.000076 0.013826 0.000213 0.004714 228 C 12 YZ -0.000214 -0.000184 0.008388 0.000077 -0.006090 229 C 13 S -0.001210 0.000969 0.000108 0.001087 -0.000251 230 C 13 S -0.002064 0.001663 0.000171 0.001708 -0.000412 231 C 13 X -0.026065 0.027727 0.000197 -0.025206 0.000677 232 C 13 Y -0.012783 0.012697 0.000192 -0.005355 -0.000051 233 C 13 Z -0.000209 0.000187 0.014698 0.000919 -0.103916 234 C 13 S 0.002711 -0.001804 -0.000669 -0.007313 0.000930 235 C 13 X -0.040450 0.042798 0.000318 -0.036051 0.001193 236 C 13 Y -0.019628 0.018972 0.000201 -0.005150 -0.000035 237 C 13 Z -0.000339 0.000299 0.022295 0.001469 -0.161764 238 C 13 S 0.069759 -0.065340 0.006657 0.088404 0.015001 239 C 13 X 0.078044 -0.064429 0.002110 -0.016977 0.002958 240 C 13 Y 0.009146 -0.004368 -0.003380 -0.054011 -0.006959 241 C 13 Z 0.000924 -0.000774 0.019054 0.001371 -0.134702 242 C 13 XX -0.012078 0.011968 0.000247 -0.002414 0.000208 243 C 13 YY 0.010882 -0.010932 -0.000088 0.002726 0.000037 244 C 13 ZZ -0.001107 0.001009 -0.000250 -0.000603 -0.000351 245 C 13 XY 0.013863 -0.013955 -0.000142 0.010291 -0.000136 246 C 13 XZ -0.000036 0.000054 -0.013960 -0.000061 -0.013772 247 C 13 YZ 0.000111 -0.000064 -0.008354 -0.000180 0.011618 248 C 14 S -0.001336 -0.001237 -0.000009 0.002049 0.000057 249 C 14 S -0.002132 -0.001976 -0.000013 0.003322 0.000091 250 C 14 X -0.001568 -0.000270 -0.000224 0.007756 0.000060 251 C 14 Y -0.003779 -0.002424 -0.000189 0.012230 0.000449 252 C 14 Z 0.000021 0.000213 -0.002088 -0.000245 0.047779 253 C 14 S 0.006649 0.006101 0.000062 -0.010238 -0.000289 254 C 14 X -0.002857 -0.001541 -0.000269 0.008294 -0.000045 255 C 14 Y -0.005693 -0.003986 -0.000207 0.015098 0.000573 256 C 14 Z 0.000020 0.000317 -0.003452 -0.000377 0.071782 257 C 14 S 0.007202 0.012156 -0.001364 0.031343 -0.000417 258 C 14 X -0.003159 0.000102 -0.001191 0.018557 0.001259 259 C 14 Y -0.007838 -0.001872 0.000090 0.011645 0.000424 260 C 14 Z 0.000080 0.000312 -0.003204 -0.000464 0.076989 261 C 14 XX 0.001124 0.001256 -0.000060 -0.001874 -0.000112 262 C 14 YY -0.001287 -0.001555 -0.000046 0.002531 0.000127 263 C 14 ZZ 0.000223 0.000240 0.000147 -0.000188 0.000002 264 C 14 XY -0.001692 -0.002115 -0.000015 -0.001734 -0.000014 265 C 14 XZ -0.000029 0.000010 0.014735 0.000257 0.001088 266 C 14 YZ -0.000029 -0.000039 0.005044 0.000091 -0.002011 267 C 15 S 0.001394 -0.001182 0.000011 -0.002042 -0.000157 268 C 15 S 0.002225 -0.001887 0.000027 -0.003310 -0.000227 269 C 15 X -0.001478 0.000116 -0.000088 0.007764 -0.001651 270 C 15 Y -0.003795 0.002174 -0.000201 0.012177 0.000265 271 C 15 Z -0.000078 -0.000097 -0.001898 -0.001014 0.099425 272 C 15 S -0.006930 0.005813 0.000212 0.010204 0.001337 273 C 15 X -0.002802 0.001318 -0.000053 0.008288 -0.002424 274 C 15 Y -0.005742 0.003624 -0.000385 0.015006 0.000225 275 C 15 Z -0.000139 -0.000132 -0.003168 -0.001574 0.149747 276 C 15 S -0.007723 0.011949 -0.008687 -0.031576 -0.015032 277 C 15 X -0.003021 -0.000408 0.000147 0.018691 -0.001536 278 C 15 Y -0.007739 0.001441 -0.005374 0.011444 -0.007112 279 C 15 Z -0.000161 -0.000095 -0.002900 -0.001264 0.157908 280 C 15 XX -0.001159 0.001184 0.000286 0.001871 0.000268 281 C 15 YY 0.001338 -0.001481 0.000199 -0.002528 0.000216 282 C 15 ZZ -0.000232 0.000228 -0.000272 0.000189 -0.000042 283 C 15 XY 0.001803 -0.002054 0.000063 0.001722 0.000013 284 C 15 XZ 0.000050 -0.000008 -0.014817 -0.000111 -0.005739 285 C 15 YZ 0.000040 -0.000046 -0.005068 -0.000080 0.002849 286 C 16 S 0.007024 0.007681 -0.000010 0.004646 0.000105 287 C 16 S 0.011347 0.012420 -0.000014 0.007565 0.000174 288 C 16 X 0.006253 0.007912 -0.001582 0.013095 0.000703 289 C 16 Y 0.030017 0.033001 0.000146 0.018646 0.000380 290 C 16 Z -0.000242 0.000003 0.091121 0.001880 -0.023389 291 C 16 S -0.030860 -0.033800 0.000128 -0.022257 -0.000494 292 C 16 X 0.006365 0.008525 -0.002333 0.016953 0.001004 293 C 16 Y 0.043429 0.047895 0.000244 0.026120 0.000539 294 C 16 Z -0.000381 -0.000009 0.138727 0.002823 -0.035943 295 C 16 S -0.096805 -0.101939 -0.002102 0.004298 0.000549 296 C 16 X 0.012055 0.013991 -0.000922 -0.005840 0.000621 297 C 16 Y 0.039448 0.034808 0.000294 -0.011765 -0.001448 298 C 16 Z -0.000389 -0.000062 0.131558 0.002421 -0.034754 299 C 16 XX 0.001156 0.001655 0.000032 0.003563 0.000075 300 C 16 YY 0.001813 0.001703 0.000101 -0.001110 -0.000035 301 C 16 ZZ 0.000139 0.000137 -0.000097 -0.000468 0.000041 302 C 16 XY -0.002771 -0.003099 -0.000042 -0.001192 -0.000097 303 C 16 XZ 0.000017 0.000006 -0.004702 -0.000028 0.003118 304 C 16 YZ -0.000038 -0.000011 0.006958 0.000107 0.006017 305 C 17 S -0.007345 0.007354 -0.000368 -0.004644 0.000198 306 C 17 S -0.011868 0.011892 -0.000570 -0.007562 0.000330 307 C 17 X 0.006695 -0.007712 -0.001395 0.013073 0.000234 308 C 17 Y 0.031569 -0.031762 -0.000505 0.018631 0.000111 309 C 17 Z -0.000214 -0.000049 0.091479 0.001621 -0.030009 310 C 17 S 0.032291 -0.032381 0.002030 0.022267 -0.000593 311 C 17 X 0.006911 -0.008387 -0.002160 0.016941 0.000224 312 C 17 Y 0.045719 -0.046141 -0.000773 0.026131 0.000146 313 C 17 Z -0.000301 -0.000099 0.139268 0.002471 -0.046439 314 C 17 S 0.101203 -0.097490 -0.004992 -0.004239 -0.012124 315 C 17 X 0.012878 -0.013597 -0.006263 -0.005871 -0.006715 316 C 17 Y 0.040885 -0.032986 0.001531 -0.011815 0.001018 317 C 17 Z -0.000736 0.000369 0.132074 0.002120 -0.044545 318 C 17 XX -0.001232 0.001603 0.000164 -0.003547 0.000152 319 C 17 YY -0.001882 0.001618 0.000245 0.001112 0.000095 320 C 17 ZZ -0.000144 0.000129 -0.000036 0.000470 -0.000010 321 C 17 XY 0.002955 -0.003021 0.000037 0.001201 0.000070 322 C 17 XZ 0.000017 -0.000027 0.004717 0.000052 -0.005911 323 C 17 YZ -0.000026 0.000047 -0.007041 0.000048 -0.014580 324 C 18 S -0.003915 -0.004159 0.000054 0.000034 0.000070 325 C 18 S -0.006359 -0.006743 0.000080 0.000135 0.000112 326 C 18 X -0.000926 -0.001676 -0.000602 -0.000267 -0.000252 327 C 18 Y -0.019539 -0.021049 -0.000042 -0.006532 -0.000087 328 C 18 Z -0.000177 0.000129 0.083453 0.001433 0.025156 329 C 18 S 0.017936 0.019209 -0.000341 0.000696 -0.000356 330 C 18 X -0.000668 -0.001785 -0.000887 -0.001021 -0.000395 331 C 18 Y -0.028043 -0.030231 -0.000091 -0.008829 -0.000091 332 C 18 Z -0.000266 0.000195 0.126695 0.002140 0.038627 333 C 18 S 0.029081 0.033621 0.001518 -0.008477 -0.000375 334 C 18 X -0.005697 -0.002837 -0.001833 0.021865 0.000476 335 C 18 Y -0.024748 -0.030781 -0.000432 -0.013900 -0.000987 336 C 18 Z -0.000249 0.000221 0.120494 0.002421 0.034053 337 C 18 XX 0.000466 0.000615 -0.000178 0.001384 0.000099 338 C 18 YY -0.001611 -0.001726 -0.000020 -0.000136 -0.000018 339 C 18 ZZ -0.000159 -0.000095 0.000076 0.000114 -0.000086 340 C 18 XY -0.002623 -0.003120 0.000192 -0.002862 -0.000138 341 C 18 XZ -0.000006 -0.000019 0.003599 0.000115 -0.005585 342 C 18 YZ -0.000012 -0.000040 -0.009115 -0.000211 0.003742 343 C 19 S 0.004101 -0.003990 0.000385 -0.000021 0.000225 344 C 19 S 0.006660 -0.006468 0.000606 -0.000114 0.000339 345 C 19 X -0.001062 0.001684 -0.001196 -0.000267 -0.000933 346 C 19 Y -0.020549 0.020267 -0.000482 -0.006554 -0.000442 347 C 19 Z -0.000431 0.000132 0.084016 0.000309 0.072269 348 C 19 S -0.018790 0.018432 -0.002069 -0.000753 -0.001548 349 C 19 X -0.000860 0.001850 -0.001686 -0.001035 -0.001335 350 C 19 Y -0.029470 0.029085 -0.000736 -0.008854 -0.000606 351 C 19 Z -0.000664 0.000210 0.127556 0.000449 0.110621 352 C 19 S -0.030737 0.032388 0.005194 0.008533 0.009600 353 C 19 X -0.005856 0.002558 0.000205 0.021945 0.004035 354 C 19 Y -0.026347 0.029889 0.003551 -0.013975 0.004834 355 C 19 Z -0.000453 0.000039 0.121370 0.000751 0.101235 356 C 19 XX -0.000515 0.000616 0.000013 -0.001392 -0.000384 357 C 19 YY 0.001716 -0.001681 -0.000259 0.000142 -0.000133 358 C 19 ZZ 0.000165 -0.000089 0.000026 -0.000112 0.000129 359 C 19 XY 0.002799 -0.003038 -0.000135 0.002854 0.000061 360 C 19 XZ 0.000007 -0.000020 -0.003616 -0.000157 0.010877 361 C 19 YZ -0.000036 0.000010 0.009138 0.000206 -0.006057 362 H 20 S -0.007559 -0.010668 -0.000038 0.006127 0.000583 363 H 20 S -0.015196 -0.012675 0.000044 0.025488 0.001417 364 H 20 S -0.023525 -0.003528 -0.001142 0.059822 0.000534 365 H 20 X 0.001522 -0.000967 0.000086 -0.003992 0.000216 366 H 20 Y -0.000010 0.000500 -0.000073 0.001576 -0.000020 367 H 20 Z -0.000025 -0.000006 -0.000997 0.000020 0.002362 368 H 21 S 0.008036 -0.010312 0.000255 -0.006183 0.000397 369 H 21 S 0.015768 -0.011983 -0.000025 -0.025564 -0.000252 370 H 21 S 0.023630 -0.002470 0.000883 -0.059848 -0.000979 371 H 21 X 0.001473 0.001033 0.000028 -0.003984 -0.000081 372 H 21 Y 0.000017 -0.000502 -0.000074 0.001578 -0.000044 373 H 21 Z -0.000023 0.000005 -0.000948 -0.000019 0.003760 374 CL22 S -0.000095 -0.000167 0.000008 -0.000356 -0.000010 375 CL22 S -0.000275 -0.000488 0.000022 -0.001060 -0.000031 376 CL22 S 0.000579 0.001083 -0.000048 0.002607 0.000078 377 CL22 S 0.001140 0.001676 -0.000078 0.002123 0.000049 378 CL22 S -0.002259 -0.003989 0.000151 -0.008716 -0.000253 379 CL22 S -0.001404 -0.000971 0.000452 0.000419 -0.000047 380 CL22 X -0.182106 -0.195925 -0.000049 -0.055936 -0.000447 381 CL22 Y -0.067411 -0.073002 -0.000025 -0.034077 -0.000610 382 CL22 Z -0.002271 -0.002092 0.027519 0.000074 -0.066306 383 CL22 X -0.030876 -0.033206 -0.000008 -0.009414 -0.000073 384 CL22 Y -0.011442 -0.012361 -0.000004 -0.005623 -0.000098 385 CL22 Z -0.000385 -0.000355 0.004652 0.000016 -0.011237 386 CL22 X 0.184347 0.198345 0.000053 0.056783 0.000434 387 CL22 Y 0.068298 0.073815 0.000024 0.033923 0.000594 388 CL22 Z 0.002301 0.002120 -0.028094 -0.000096 0.068192 389 CL22 X 0.314588 0.339385 0.000038 0.102527 0.001002 390 CL22 Y 0.116807 0.127187 0.000089 0.062858 0.001147 391 CL22 Z 0.003914 0.003616 -0.048071 -0.000020 0.115171 392 CL22 X 0.200049 0.214419 0.000208 0.051368 0.000081 393 CL22 Y 0.073072 0.078588 0.000225 0.030809 0.000437 394 CL22 Z 0.002487 0.002268 -0.034887 -0.000431 0.088076 395 CL22 XX -0.003244 -0.003395 -0.000048 -0.000369 -0.000066 396 CL22 YY 0.003825 0.003443 0.000017 -0.003318 -0.000089 397 CL22 ZZ -0.000219 -0.000767 0.000055 -0.003772 -0.000113 398 CL22 XY 0.005159 0.005613 -0.000066 0.002024 0.000121 399 CL22 XZ -0.000009 0.000002 0.001428 0.000056 0.002176 400 CL22 YZ 0.000079 0.000070 0.001736 0.000057 -0.004724 401 CL23 S 0.000102 -0.000163 -0.000009 0.000357 0.000003 402 CL23 S 0.000294 -0.000474 -0.000028 0.001064 0.000007 403 CL23 S -0.000623 0.001054 0.000072 -0.002617 -0.000008 404 CL23 S -0.001208 0.001621 0.000030 -0.002132 -0.000074 405 CL23 S 0.002418 -0.003874 -0.000322 0.008750 -0.000079 406 CL23 S 0.001425 -0.000907 0.001293 -0.000430 0.001948 407 CL23 X -0.190467 0.187606 0.000447 -0.056013 0.000624 408 CL23 Y -0.070701 0.070094 0.000428 -0.034078 0.000500 409 CL23 Z -0.001459 0.001087 0.026878 0.001489 -0.140774 410 CL23 X -0.032292 0.031795 0.000079 -0.009426 0.000114 411 CL23 Y -0.011999 0.011867 0.000062 -0.005622 0.000077 412 CL23 Z -0.000248 0.000184 0.004543 0.000254 -0.023858 413 CL23 X 0.192812 -0.189924 -0.000479 0.056860 -0.000694 414 CL23 Y 0.071626 -0.070871 -0.000364 0.033921 -0.000458 415 CL23 Z 0.001479 -0.001102 -0.027437 -0.001537 0.144793 416 CL23 X 0.329079 -0.325024 -0.000733 0.102680 -0.000824 417 CL23 Y 0.122545 -0.122151 -0.001101 0.062873 -0.001246 418 CL23 Z 0.002513 -0.001879 -0.046970 -0.002522 0.244474 419 CL23 X 0.209223 -0.205298 -0.000128 0.051426 -0.000662 420 CL23 Y 0.076625 -0.075439 -0.000578 0.030805 -0.001021 421 CL23 Z 0.001556 -0.001133 -0.034071 -0.002169 0.187289 422 CL23 XX 0.003388 -0.003245 -0.000050 0.000364 -0.000021 423 CL23 YY -0.003980 0.003276 -0.000089 0.003337 -0.000093 424 CL23 ZZ 0.000253 -0.000758 -0.000174 0.003782 -0.000082 425 CL23 XY -0.005382 0.005363 0.000091 -0.002028 -0.000034 426 CL23 XZ -0.000010 0.000020 -0.001451 -0.000007 -0.005112 427 CL23 YZ -0.000050 0.000037 -0.001718 -0.000111 0.009893 428 H 24 S -0.001546 -0.000900 -0.000087 0.008533 0.000270 429 H 24 S -0.002218 -0.001721 -0.000266 0.013412 0.000542 430 H 24 S 0.000414 -0.003553 0.000036 0.005895 0.000708 431 H 24 X -0.000077 -0.000026 -0.000007 0.000434 -0.000015 432 H 24 Y -0.000064 0.000006 -0.000006 0.000303 0.000010 433 H 24 Z -0.000001 0.000014 -0.000252 -0.000015 0.004025 434 H 25 S 0.001520 -0.000768 0.000259 -0.008493 -0.000164 435 H 25 S 0.002207 -0.001522 -0.000291 -0.013382 -0.001047 436 H 25 S -0.000309 -0.003492 -0.000812 -0.005896 -0.001361 437 H 25 X -0.000072 0.000018 0.000036 0.000432 -0.000079 438 H 25 Y -0.000063 -0.000007 -0.000045 0.000299 -0.000068 439 H 25 Z -0.000006 -0.000007 -0.000234 -0.000095 0.008498 440 H 26 S -0.004427 -0.003691 -0.000240 0.006817 0.000254 441 H 26 S -0.002895 -0.002447 -0.000527 0.009264 0.000211 442 H 26 S 0.011434 0.013659 -0.000605 0.022479 0.000604 443 H 26 X 0.001249 0.001423 -0.000115 0.000930 0.000064 444 H 26 Y -0.000442 -0.000275 0.000005 0.001352 0.000040 445 H 26 Z -0.000007 0.000011 0.007501 0.000150 -0.001728 446 H 27 S 0.004509 -0.003430 -0.000144 -0.006793 0.000192 447 H 27 S 0.002900 -0.002235 -0.000930 -0.009212 -0.001006 448 H 27 S -0.012060 0.013173 -0.000880 -0.022459 -0.001637 449 H 27 X 0.001311 -0.001367 -0.000297 0.000932 -0.000012 450 H 27 Y -0.000435 0.000237 -0.000021 0.001355 0.000015 451 H 27 Z 0.000016 -0.000035 0.007536 0.000119 -0.002006 452 H 28 S -0.011013 -0.012522 0.000235 -0.006360 -0.000162 453 H 28 S -0.015490 -0.018087 0.000483 -0.012935 -0.000217 454 H 28 S -0.013577 -0.015069 0.000379 -0.010567 -0.000167 455 H 28 X 0.000692 0.000663 -0.000079 0.000124 -0.000041 456 H 28 Y -0.000259 -0.000152 -0.000038 0.000357 0.000005 457 H 28 Z -0.000007 0.000017 0.006970 0.000120 0.002267 458 H 29 S 0.011693 -0.012152 0.000192 0.006377 0.000276 459 H 29 S 0.016485 -0.017590 0.000866 0.012951 0.001769 460 H 29 S 0.014368 -0.014596 0.001141 0.010585 0.001978 461 H 29 X 0.000723 -0.000635 0.000000 0.000126 0.000017 462 H 29 Y -0.000259 0.000135 0.000046 0.000359 0.000093 463 H 29 Z -0.000032 0.000008 0.007010 0.000024 0.006390 464 O 30 S -0.001353 -0.002523 0.000014 -0.002625 -0.000044 465 O 30 S -0.002229 -0.004167 0.000023 -0.004254 -0.000068 466 O 30 X -0.052918 -0.030650 -0.001993 0.186673 0.005459 467 O 30 Y 0.000353 -0.003659 0.000284 -0.023021 -0.000944 468 O 30 Z 0.000330 0.000261 -0.011984 -0.001649 0.041881 469 O 30 S 0.006836 0.013102 -0.000077 0.015613 0.000319 470 O 30 X -0.075344 -0.043418 -0.002875 0.266374 0.007799 471 O 30 Y 0.001079 -0.004129 0.000415 -0.031635 -0.001321 472 O 30 Z 0.000474 0.000372 -0.018154 -0.002368 0.059110 473 O 30 S 0.012396 0.020869 -0.000034 0.006631 -0.000553 474 O 30 X -0.074094 -0.043757 -0.002698 0.263030 0.007587 475 O 30 Y 0.003334 -0.003109 0.000411 -0.037927 -0.001520 476 O 30 Z 0.000472 0.000389 -0.014743 -0.002333 0.064261 477 O 30 XX -0.000490 -0.000594 -0.000016 0.000633 0.000028 478 O 30 YY 0.000366 0.000158 0.000030 -0.000859 -0.000030 479 O 30 ZZ 0.000033 0.000242 -0.000008 0.001310 0.000074 480 O 30 XY -0.002067 -0.000824 -0.000106 0.008649 0.000217 481 O 30 XZ -0.000020 -0.000010 -0.000603 0.000048 -0.000087 482 O 30 YZ 0.000026 0.000025 -0.000847 -0.000082 0.002016 81 82 83 84 85 -0.2682 -0.2630 -0.2458 -0.2072 -0.1156 A A A A A 1 O 1 S 0.000052 -0.001773 -0.000021 0.000005 -0.000048 2 O 1 S 0.000079 -0.002778 -0.000035 0.000021 -0.000064 3 O 1 X 0.005148 -0.179242 -0.002625 0.000335 0.000523 4 O 1 Y -0.000805 0.022990 0.000272 0.000035 0.000031 5 O 1 Z -0.035473 -0.001831 -0.019762 0.081783 0.121270 6 O 1 S -0.000390 0.011940 0.000102 0.000117 0.000446 7 O 1 X 0.007333 -0.255280 -0.003705 0.000470 0.000687 8 O 1 Y -0.001153 0.032753 0.000369 0.000112 0.000089 9 O 1 Z -0.050919 -0.002575 -0.028743 0.114602 0.168524 10 O 1 S 0.000854 -0.012283 0.000215 -0.001771 -0.001933 11 O 1 X 0.007349 -0.254986 -0.004073 0.000418 0.001084 12 O 1 Y -0.001334 0.037900 0.000480 0.000088 0.000168 13 O 1 Z -0.050953 -0.002857 -0.028478 0.135503 0.219207 14 O 1 XX -0.000032 0.000675 0.000003 0.000049 0.000049 15 O 1 YY 0.000021 -0.000546 -0.000011 0.000043 0.000082 16 O 1 ZZ -0.000079 0.001706 -0.000007 0.000063 0.000059 17 O 1 XY -0.000204 0.006795 0.000093 0.000007 -0.000005 18 O 1 XZ -0.000082 -0.000033 -0.000037 0.000246 0.000359 19 O 1 YZ 0.001801 0.000095 0.001072 -0.002098 0.000184 20 N 2 S 0.000118 -0.000613 0.000189 0.000347 -0.000160 21 N 2 S 0.000192 -0.001139 0.000304 0.000552 -0.000261 22 N 2 X 0.000308 -0.003210 0.000560 0.000978 -0.000372 23 N 2 Y -0.001375 0.038008 0.000182 -0.000181 0.000083 24 N 2 Z 0.035163 -0.000368 0.089729 0.131306 -0.034232 25 N 2 S -0.000637 0.000199 -0.000967 -0.002026 0.000852 26 N 2 X 0.000466 -0.003911 0.000794 0.001326 -0.000531 27 N 2 Y -0.001902 0.052813 0.000227 -0.000162 0.000114 28 N 2 Z 0.051467 -0.000512 0.131343 0.190077 -0.048794 29 N 2 S 0.000170 0.022980 -0.001563 0.000766 0.001891 30 N 2 X 0.000760 -0.006388 0.001620 0.003451 -0.002085 31 N 2 Y -0.003042 0.058560 0.000085 -0.003427 0.000840 32 N 2 Z 0.064732 -0.000532 0.157438 0.249104 -0.082577 33 N 2 XX 0.000136 -0.006326 -0.000202 -0.000056 -0.000033 34 N 2 YY -0.000172 0.004888 0.000030 -0.000098 0.000013 35 N 2 ZZ 0.000023 -0.000785 0.000119 -0.000055 0.000033 36 N 2 XY 0.000200 -0.006163 -0.000092 0.000081 -0.000063 37 N 2 XZ 0.000381 0.000190 -0.007796 0.003082 -0.007157 38 N 2 YZ 0.001222 0.000206 -0.004746 0.005419 -0.009051 39 N 3 S 0.000079 -0.000616 0.000107 -0.000210 -0.000081 40 N 3 S 0.000134 -0.001144 0.000170 -0.000340 -0.000140 41 N 3 X -0.000368 0.003209 -0.000837 0.001297 0.000507 42 N 3 Y 0.001376 -0.038046 -0.000362 -0.000039 -0.000116 43 N 3 Z -0.017200 -0.000140 -0.090187 0.131061 0.034129 44 N 3 S -0.000268 0.000218 -0.000485 0.001059 0.000315 45 N 3 X -0.000557 0.003923 -0.001160 0.001770 0.000646 46 N 3 Y 0.001939 -0.052862 -0.000485 -0.000031 -0.000237 47 N 3 Z -0.026041 -0.000200 -0.131999 0.189713 0.048642 48 N 3 S -0.001701 0.022947 -0.002222 0.002490 0.002208 49 N 3 X -0.000131 0.006434 -0.001938 0.003407 0.002159 50 N 3 Y 0.002257 -0.058882 -0.000203 -0.002203 -0.000268 51 N 3 Z -0.029771 -0.000651 -0.158263 0.248655 0.082388 52 N 3 XX 0.000176 -0.006323 -0.000222 -0.000034 -0.000143 53 N 3 YY -0.000131 0.004887 0.000036 0.000079 0.000013 54 N 3 ZZ 0.000058 -0.000781 0.000147 0.000002 0.000022 55 N 3 XY 0.000164 -0.006145 -0.000154 -0.000110 -0.000125 56 N 3 XZ -0.000961 0.000102 -0.007735 -0.003104 -0.007154 57 N 3 YZ -0.000464 0.000141 -0.004707 -0.005416 -0.009042 58 C 4 S 0.000332 -0.011048 -0.000246 -0.000087 0.000052 59 C 4 S 0.000537 -0.017970 -0.000394 -0.000155 0.000082 60 C 4 X -0.001719 0.063818 0.001876 -0.000541 0.001186 61 C 4 Y 0.001579 -0.047783 -0.000159 -0.000040 0.000391 62 C 4 Z -0.002585 -0.001550 0.046601 -0.084545 0.088116 63 C 4 S -0.001407 0.049862 0.001301 0.000238 -0.000568 64 C 4 X -0.002271 0.085674 0.002710 -0.001129 0.001687 65 C 4 Y 0.002058 -0.067480 -0.000240 -0.000288 0.000878 66 C 4 Z -0.002388 -0.002213 0.071889 -0.137142 0.132118 67 C 4 S -0.009958 0.222097 0.001472 0.007656 0.008265 68 C 4 X -0.005396 0.168027 0.001858 -0.006813 0.003952 69 C 4 Y 0.004659 -0.159338 0.000078 -0.004780 -0.003690 70 C 4 Z -0.023922 -0.003938 0.076515 -0.143871 0.240536 71 C 4 XX -0.000004 -0.000917 0.000091 0.000144 0.000343 72 C 4 YY 0.000208 -0.005619 0.000107 -0.000039 0.000036 73 C 4 ZZ -0.000080 0.001847 -0.000171 -0.000338 -0.000482 74 C 4 XY 0.000238 -0.008295 -0.000025 0.000119 -0.000134 75 C 4 XZ -0.000320 -0.000005 0.007671 0.010446 0.022512 76 C 4 YZ 0.003211 0.000036 0.012442 0.017171 -0.006731 77 C 5 S 0.000264 -0.011031 -0.000275 -0.000038 -0.000184 78 C 5 S 0.000433 -0.017941 -0.000436 -0.000052 -0.000297 79 C 5 X 0.001467 -0.063806 -0.002005 -0.001123 -0.001678 80 C 5 Y -0.001425 0.047741 0.000450 0.000081 0.000123 81 C 5 Z -0.011562 0.000589 -0.045941 -0.084578 -0.087995 82 C 5 S -0.001074 0.049809 0.001554 0.000173 0.000667 83 C 5 X 0.001769 -0.085667 -0.002898 -0.001735 -0.002308 84 C 5 Y -0.002037 0.067416 0.000690 0.000046 0.000273 85 C 5 Z -0.020939 0.000635 -0.070841 -0.137212 -0.131946 86 C 5 S -0.007493 0.221350 -0.000182 0.000071 0.007247 87 C 5 X 0.007368 -0.168756 -0.001481 -0.012788 -0.013239 88 C 5 Y -0.004125 0.158997 -0.000341 -0.000187 0.003402 89 C 5 Z 0.000443 0.003072 -0.075483 -0.143819 -0.240213 90 C 5 XX 0.000004 -0.000889 0.000113 -0.000143 0.000426 91 C 5 YY 0.000242 -0.005621 0.000164 -0.000040 0.000057 92 C 5 ZZ -0.000049 0.001857 -0.000156 0.000299 -0.000498 93 C 5 XY 0.000275 -0.008311 0.000071 -0.000238 -0.000076 94 C 5 XZ -0.000646 -0.000200 0.007764 -0.010447 0.022553 95 C 5 YZ 0.001624 0.000103 0.012508 -0.017135 -0.006722 96 C 6 S -0.000660 0.011087 0.000122 -0.000051 0.000081 97 C 6 S -0.001044 0.018040 0.000200 -0.000069 0.000111 98 C 6 X -0.000860 0.051073 0.001126 0.000305 -0.000068 99 C 6 Y -0.001737 0.057403 0.000567 -0.000046 -0.000011 100 C 6 Z -0.126563 -0.001444 -0.061340 -0.044823 0.032606 101 C 6 S 0.003366 -0.052614 -0.000630 0.000281 -0.000789 102 C 6 X -0.000690 0.063288 0.001481 0.000481 -0.000469 103 C 6 Y -0.002358 0.075916 0.000766 -0.000231 0.000104 104 C 6 Z -0.196428 -0.002223 -0.097055 -0.067079 0.045863 105 C 6 S -0.000985 -0.051856 0.000047 0.001732 0.006682 106 C 6 X -0.006615 0.141286 0.005363 -0.002184 0.003706 107 C 6 Y -0.004113 0.187235 0.002100 0.006055 -0.002961 108 C 6 Z -0.201598 -0.002112 -0.093360 -0.097878 0.111057 109 C 6 XX 0.000154 0.007483 0.000129 0.000079 -0.000026 110 C 6 YY 0.000104 0.000299 0.000014 0.000064 -0.000034 111 C 6 ZZ -0.000107 -0.002254 -0.000046 0.000047 -0.000279 112 C 6 XY 0.000006 0.000155 -0.000018 -0.000095 0.000098 113 C 6 XZ -0.007588 -0.000302 0.006694 0.008346 -0.017601 114 C 6 YZ 0.000925 0.000228 -0.008963 -0.000542 -0.010973 115 C 7 S -0.000334 0.011086 0.000307 -0.000070 -0.000123 116 C 7 S -0.000543 0.018038 0.000485 -0.000119 -0.000213 117 C 7 X 0.000516 -0.050980 -0.001673 0.000571 0.000507 118 C 7 Y 0.001746 -0.057142 -0.000454 -0.000213 0.000320 119 C 7 Z 0.063358 0.003391 0.061085 -0.044540 -0.032702 120 C 7 S 0.001535 -0.052573 -0.001816 0.000279 0.000005 121 C 7 X 0.000339 -0.063072 -0.002220 0.000631 0.000883 122 C 7 Y 0.002422 -0.075468 -0.000589 -0.000504 0.000501 123 C 7 Z 0.098714 0.005392 0.096670 -0.066652 -0.046003 124 C 7 S 0.001521 -0.052242 0.006874 0.000322 0.018800 125 C 7 X -0.001287 -0.141497 -0.011427 0.013613 0.006744 126 C 7 Y 0.003024 -0.186967 -0.003951 0.006589 -0.001880 127 C 7 Z 0.100603 0.004819 0.092942 -0.097276 -0.111264 128 C 7 XX -0.000103 0.007531 0.000071 0.000014 0.000154 129 C 7 YY -0.000044 0.000285 -0.000181 0.000022 -0.000053 130 C 7 ZZ -0.000036 -0.002251 -0.000021 -0.000137 -0.000385 131 C 7 XY -0.000013 0.000202 0.000018 0.000082 0.000055 132 C 7 XZ -0.002934 -0.000279 0.006685 -0.008329 -0.017690 133 C 7 YZ -0.000545 0.000073 -0.008942 0.000509 -0.011014 134 C 8 S 0.000001 0.002025 0.000100 -0.000078 0.000061 135 C 8 S -0.000005 0.003229 0.000157 -0.000140 0.000111 136 C 8 X -0.000713 0.015941 0.000120 -0.000619 0.000454 137 C 8 Y 0.000855 -0.022150 0.000351 0.000201 0.000111 138 C 8 Z 0.004277 0.001491 -0.083481 -0.007446 -0.062974 139 C 8 S -0.000130 -0.007377 -0.000545 0.000399 -0.000244 140 C 8 X -0.001079 0.028791 0.000371 -0.000541 0.000459 141 C 8 Y 0.001357 -0.035049 0.000552 0.000281 0.000135 142 C 8 Z 0.006380 0.002276 -0.133398 -0.015236 -0.096891 143 C 8 S 0.004382 -0.130083 -0.002923 -0.005946 0.001618 144 C 8 X 0.002927 -0.048869 -0.001322 -0.000749 -0.000351 145 C 8 Y 0.001851 0.001139 -0.000607 0.005079 -0.000961 146 C 8 Z 0.002077 0.002412 -0.122450 -0.002396 -0.125457 147 C 8 XX -0.000123 0.001808 0.000140 0.000040 0.000067 148 C 8 YY -0.000072 -0.002520 -0.000179 -0.000161 0.000067 149 C 8 ZZ 0.000087 0.000626 -0.000044 -0.000070 0.000025 150 C 8 XY 0.000248 -0.010463 -0.000043 -0.000012 0.000117 151 C 8 XZ -0.001075 0.000129 -0.015386 -0.020798 0.003032 152 C 8 YZ 0.022569 0.000429 0.000083 0.000856 -0.008120 153 C 9 S -0.000044 0.002045 0.000025 0.000096 0.000056 154 C 9 S -0.000066 0.003262 0.000046 0.000161 0.000117 155 C 9 X 0.000601 -0.015945 -0.000137 -0.000638 -0.000458 156 C 9 Y -0.000712 0.021982 0.000189 0.000002 0.000001 157 C 9 Z 0.007806 -0.000673 0.083151 -0.007178 0.063143 158 C 9 S 0.000216 -0.007467 -0.000006 -0.000568 0.000075 159 C 9 X 0.001003 -0.028784 -0.000401 -0.000558 -0.000212 160 C 9 Y -0.001209 0.034809 0.000286 0.000042 0.000221 161 C 9 Z 0.012924 -0.001043 0.132886 -0.014798 0.097163 162 C 9 S -0.000326 -0.130538 -0.008491 0.007263 -0.008514 163 C 9 X 0.002669 0.048817 0.005838 -0.008440 -0.001134 164 C 9 Y 0.002105 -0.001091 0.002008 -0.002322 -0.006808 165 C 9 Z 0.010713 -0.000207 0.121891 -0.001927 0.125849 166 C 9 XX -0.000030 0.001786 0.000317 -0.000147 0.000100 167 C 9 YY 0.000099 -0.002497 -0.000182 0.000141 0.000082 168 C 9 ZZ 0.000000 0.000626 -0.000054 0.000088 0.000182 169 C 9 XY 0.000202 -0.010449 -0.000092 0.000034 0.000140 170 C 9 XZ -0.000901 0.000117 -0.015436 0.020729 0.002989 171 C 9 YZ 0.010404 0.000684 0.000057 -0.000850 -0.008146 172 C 10 S 0.000068 -0.002409 -0.000056 -0.000013 -0.000049 173 C 10 S 0.000103 -0.003899 -0.000087 -0.000021 -0.000076 174 C 10 X 0.001224 -0.047801 -0.000843 -0.000441 0.000579 175 C 10 Y -0.000224 0.010741 0.000179 0.000277 -0.000386 176 C 10 Z -0.006572 0.000201 -0.000427 -0.034990 0.095335 177 C 10 S -0.000573 0.015527 0.000338 0.000032 0.000513 178 C 10 X 0.002062 -0.083164 -0.001374 -0.000768 0.001241 179 C 10 Y -0.000245 0.012657 0.000345 0.000538 -0.000651 180 C 10 Z -0.018448 0.000183 0.000353 -0.064875 0.162193 181 C 10 S 0.001702 -0.010197 0.003187 0.001312 -0.005396 182 C 10 X -0.002603 0.103605 0.000554 0.002076 0.000538 183 C 10 Y 0.001426 -0.033902 0.000972 0.000034 -0.002168 184 C 10 Z 0.015772 -0.000266 -0.005245 -0.029702 0.132200 185 C 10 XX 0.000321 -0.008779 -0.000134 0.000181 -0.000304 186 C 10 YY -0.000268 0.007701 0.000143 0.000081 -0.000011 187 C 10 ZZ -0.000193 0.001460 0.000048 -0.000257 0.000382 188 C 10 XY 0.001430 -0.047503 -0.000656 -0.000257 0.000218 189 C 10 XZ -0.011806 -0.000293 -0.008050 0.002798 -0.003049 190 C 10 YZ -0.022038 -0.000117 -0.004359 -0.021274 0.030387 191 C 11 S 0.000070 -0.002429 -0.000024 0.000134 0.000353 192 C 11 S 0.000105 -0.003932 -0.000035 0.000240 0.000620 193 C 11 X -0.001230 0.047740 0.000901 -0.000222 -0.000330 194 C 11 Y 0.000312 -0.010828 -0.000143 0.000217 0.000430 195 C 11 Z 0.002034 0.000122 0.000489 -0.034967 -0.095545 196 C 11 S -0.000648 0.015601 0.000116 -0.000023 -0.000672 197 C 11 X -0.002160 0.083060 0.001381 -0.000400 -0.000666 198 C 11 Y 0.000352 -0.012771 -0.000307 0.000448 0.000592 199 C 11 Z 0.006464 0.000473 -0.000225 -0.064828 -0.162542 200 C 11 S 0.005349 -0.009453 0.005891 -0.017927 -0.019975 201 C 11 X 0.001873 -0.103846 0.000289 0.002658 -0.000288 202 C 11 Y -0.003356 0.033863 -0.001942 0.008028 0.009752 203 C 11 Z -0.010255 -0.000086 0.005146 -0.029536 -0.132385 204 C 11 XX 0.000288 -0.008797 -0.000083 -0.000209 -0.000068 205 C 11 YY -0.000319 0.007675 0.000091 0.000227 0.000382 206 C 11 ZZ -0.000125 0.001471 0.000030 0.000368 0.000420 207 C 11 XY 0.001343 -0.047474 -0.000746 0.000150 0.000145 208 C 11 XZ -0.006871 -0.000472 -0.007989 -0.002807 -0.003007 209 C 11 YZ -0.009166 -0.000496 -0.004438 0.021240 0.030428 210 C 12 S 0.000119 -0.001182 -0.000097 -0.000049 0.000048 211 C 12 S 0.000183 -0.001825 -0.000155 -0.000081 0.000088 212 C 12 X 0.002059 -0.024376 -0.000737 -0.000495 0.000789 213 C 12 Y 0.000469 -0.004123 -0.000059 -0.000086 0.000196 214 C 12 Z -0.101632 -0.003395 0.038121 0.037882 -0.059826 215 C 12 S -0.000811 0.007979 0.000579 0.000199 0.000005 216 C 12 X 0.003111 -0.034084 -0.001040 -0.000631 0.000972 217 C 12 Y 0.000722 -0.004092 -0.000044 -0.000012 0.000202 218 C 12 Z -0.158031 -0.005212 0.059790 0.057709 -0.087725 219 C 12 S 0.007444 -0.095704 -0.003302 0.001383 -0.004688 220 C 12 X -0.000986 -0.017608 0.000534 -0.003975 0.007267 221 C 12 Y 0.003131 -0.068969 -0.001866 -0.002862 0.001175 222 C 12 Z -0.132158 -0.004212 0.050192 0.066428 -0.142752 223 C 12 XX -0.000304 -0.000074 -0.000378 -0.000260 0.000190 224 C 12 YY -0.000017 -0.000250 0.000040 -0.000007 0.000059 225 C 12 ZZ 0.000173 0.000714 0.000340 0.000206 -0.000045 226 C 12 XY 0.000509 -0.010858 -0.000235 -0.000051 0.000012 227 C 12 XZ 0.015510 0.000087 0.015003 0.010748 -0.005923 228 C 12 YZ -0.010622 -0.000474 0.008997 0.005746 -0.001959 229 C 13 S 0.000106 -0.001175 -0.000243 0.000182 0.000210 230 C 13 S 0.000172 -0.001815 -0.000382 0.000287 0.000350 231 C 13 X -0.000827 0.024314 0.000764 -0.000308 -0.000540 232 C 13 Y -0.000111 0.004097 -0.000113 0.000111 0.000047 233 C 13 Z 0.043761 0.004207 -0.038214 0.037827 0.060193 234 C 13 S -0.000460 0.007939 0.001639 -0.001292 -0.000881 235 C 13 X -0.001219 0.033992 0.001135 -0.000293 -0.000519 236 C 13 Y -0.000123 0.004049 -0.000217 0.000225 0.000102 237 C 13 Z 0.067887 0.006514 -0.059932 0.057616 0.088262 238 C 13 S -0.003240 -0.095639 -0.014500 0.014752 -0.003694 239 C 13 X -0.001481 0.017526 -0.003443 0.001154 -0.003822 240 C 13 Y 0.001137 0.068827 0.007200 -0.008482 0.002151 241 C 13 Z 0.057191 0.005240 -0.050459 0.066509 0.143676 242 C 13 XX -0.000133 -0.000082 -0.000211 0.000135 0.000162 243 C 13 YY -0.000003 -0.000255 0.000053 -0.000011 0.000030 244 C 13 ZZ 0.000166 0.000718 0.000365 -0.000283 -0.000029 245 C 13 XY 0.000327 -0.010805 -0.000193 0.000008 0.000076 246 C 13 XZ 0.008370 0.000434 0.014953 -0.010676 -0.005920 247 C 13 YZ -0.003956 -0.000473 0.008984 -0.005717 -0.001947 248 C 14 S -0.000135 0.002821 0.000091 0.000094 -0.000058 249 C 14 S -0.000218 0.004566 0.000144 0.000145 -0.000087 250 C 14 X -0.000675 0.008255 0.000380 0.000400 0.000041 251 C 14 Y -0.000350 0.013100 0.000061 0.000085 -0.000093 252 C 14 Z 0.096155 0.003114 -0.070602 -0.066927 -0.000233 253 C 14 S 0.000729 -0.014455 -0.000499 -0.000518 0.000392 254 C 14 X -0.000996 0.009570 0.000583 0.000622 0.000049 255 C 14 Y -0.000359 0.015636 0.000046 0.000103 -0.000151 256 C 14 Z 0.145014 0.004682 -0.107574 -0.103005 0.002699 257 C 14 S -0.003758 0.040719 0.001729 -0.000403 -0.000705 258 C 14 X -0.000961 0.016127 0.000193 0.002681 -0.000943 259 C 14 Y 0.002677 -0.023202 -0.001168 -0.000443 0.000203 260 C 14 Z 0.151371 0.004786 -0.112930 -0.113846 -0.013964 261 C 14 XX 0.000047 -0.003342 -0.000023 0.000066 -0.000104 262 C 14 YY -0.000163 0.004954 -0.000057 -0.000102 0.000033 263 C 14 ZZ 0.000118 -0.000635 0.000068 -0.000036 0.000167 264 C 14 XY 0.000038 -0.000834 -0.000049 -0.000006 -0.000028 265 C 14 XZ 0.007492 0.000006 0.009451 -0.001583 0.013344 266 C 14 YZ -0.002001 -0.000146 0.007165 0.002247 0.004583 267 C 15 S -0.000001 0.002815 -0.000016 0.000052 0.000049 268 C 15 S -0.000015 0.004556 -0.000038 0.000098 0.000071 269 C 15 X 0.000861 -0.008155 -0.001412 0.001275 0.000168 270 C 15 Y 0.000228 -0.013005 -0.000129 0.000059 0.000004 271 C 15 Z -0.040243 -0.003802 0.070734 -0.066659 0.000367 272 C 15 S -0.000242 -0.014434 -0.000304 0.000107 -0.000412 273 C 15 X 0.001188 -0.009421 -0.002144 0.001896 0.000068 274 C 15 Y 0.000313 -0.015496 -0.000013 -0.000137 -0.000045 275 C 15 Z -0.060879 -0.005663 0.107789 -0.102613 -0.002511 276 C 15 S 0.005748 0.041004 0.011593 -0.012925 0.000200 277 C 15 X 0.000877 -0.015840 -0.003145 0.003468 -0.002352 278 C 15 Y 0.002806 0.023475 0.006221 -0.005491 0.003252 279 C 15 Z -0.062193 -0.006335 0.113114 -0.113356 0.014249 280 C 15 XX -0.000072 -0.003340 -0.000157 -0.000086 -0.000309 281 C 15 YY -0.000243 0.004938 -0.000123 0.000121 -0.000119 282 C 15 ZZ 0.000081 -0.000632 0.000050 0.000182 0.000276 283 C 15 XY -0.000001 -0.000821 -0.000085 0.000001 -0.000050 284 C 15 XZ 0.004784 0.000173 0.009390 0.001622 0.013390 285 C 15 YZ -0.000201 -0.000115 0.007153 -0.002224 0.004597 286 C 16 S -0.000206 0.004700 0.000085 0.000030 -0.000058 287 C 16 S -0.000328 0.007639 0.000139 0.000050 -0.000089 288 C 16 X -0.000351 0.014792 -0.001422 -0.000973 0.000154 289 C 16 Y -0.000759 0.017167 0.000491 0.000211 -0.000053 290 C 16 Z -0.018462 -0.001837 0.102959 0.066923 -0.016789 291 C 16 S 0.001132 -0.023566 -0.000397 -0.000163 0.000402 292 C 16 X -0.000352 0.019294 -0.002217 -0.001498 0.000158 293 C 16 Y -0.000988 0.022957 0.000665 0.000334 -0.000229 294 C 16 Z -0.028858 -0.002857 0.156265 0.101050 -0.024598 295 C 16 S -0.002963 0.033196 0.000954 0.002456 -0.002022 296 C 16 X 0.002331 -0.014300 -0.003292 -0.002518 0.000739 297 C 16 Y -0.001858 -0.000577 0.000819 -0.001400 0.002538 298 C 16 Z -0.027163 -0.003279 0.165691 0.118280 -0.035518 299 C 16 XX -0.000169 0.003805 0.000089 0.000036 -0.000042 300 C 16 YY 0.000080 -0.001538 0.000041 0.000009 0.000051 301 C 16 ZZ 0.000137 -0.000812 -0.000100 -0.000047 0.000072 302 C 16 XY -0.000138 -0.000730 0.000009 0.000030 -0.000087 303 C 16 XZ 0.005401 0.000281 -0.004266 -0.002220 0.002597 304 C 16 YZ 0.015277 0.000348 0.000729 -0.004251 0.012560 305 C 17 S -0.000131 0.004679 0.000577 -0.000317 -0.000087 306 C 17 S -0.000220 0.007605 0.000898 -0.000490 -0.000152 307 C 17 X 0.000431 -0.014717 0.001066 -0.000845 -0.000152 308 C 17 Y 0.000422 -0.017138 0.000044 -0.000127 0.000290 309 C 17 Z -0.001106 0.001167 -0.102878 0.066615 0.016690 310 C 17 S 0.000453 -0.023484 -0.003302 0.001923 0.000126 311 C 17 X 0.000624 -0.019204 0.001771 -0.001417 -0.000171 312 C 17 Y 0.000561 -0.022950 0.000102 -0.000197 0.000418 313 C 17 Z -0.001343 0.001815 -0.156146 0.100586 0.024453 314 C 17 S 0.004433 0.033132 0.008506 -0.009375 0.006453 315 C 17 X 0.003225 0.014399 0.010417 -0.008966 0.003865 316 C 17 Y -0.000746 0.000520 -0.001876 -0.000802 -0.003161 317 C 17 Z -0.001775 0.001991 -0.165587 0.117755 0.035370 318 C 17 XX -0.000171 0.003782 -0.000132 0.000155 -0.000122 319 C 17 YY -0.000049 -0.001536 -0.000255 0.000083 -0.000109 320 C 17 ZZ 0.000026 -0.000815 -0.000104 0.000113 0.000023 321 C 17 XY -0.000023 -0.000731 -0.000021 -0.000034 -0.000112 322 C 17 XZ 0.001990 0.000303 -0.004284 0.002222 0.002600 323 C 17 YZ 0.007375 0.000551 0.000702 0.004251 0.012611 324 C 18 S 0.000096 0.000947 -0.000017 -0.000074 0.000086 325 C 18 S 0.000142 0.001606 -0.000029 -0.000119 0.000137 326 C 18 X -0.000831 0.001003 -0.000301 0.000053 -0.000615 327 C 18 Y 0.000249 -0.004053 -0.000129 -0.000068 0.000038 328 C 18 Z 0.081176 0.001218 0.038432 -0.011679 0.066020 329 C 18 S -0.000622 -0.003881 0.000111 0.000401 -0.000465 330 C 18 X -0.001244 0.001189 -0.000414 0.000108 -0.000892 331 C 18 Y 0.000339 -0.005035 -0.000189 -0.000097 0.000053 332 C 18 Z 0.124103 0.001832 0.058847 -0.016313 0.097051 333 C 18 S 0.003301 -0.035045 -0.001075 -0.000801 -0.000846 334 C 18 X -0.002482 0.021533 -0.000208 0.001484 -0.002977 335 C 18 Y -0.002187 0.006182 0.000566 -0.000283 0.000184 336 C 18 Z 0.115009 0.001988 0.057499 -0.026439 0.148253 337 C 18 XX -0.000006 0.001681 -0.000226 -0.000182 -0.000014 338 C 18 YY -0.000058 0.000117 0.000005 0.000011 -0.000007 339 C 18 ZZ -0.000140 -0.000259 0.000205 0.000176 -0.000031 340 C 18 XY 0.000018 -0.002579 0.000171 0.000109 -0.000031 341 C 18 XZ -0.010087 -0.000361 0.012233 0.010853 -0.000245 342 C 18 YZ 0.004855 0.000265 -0.011732 -0.008555 0.002948 343 C 19 S -0.000177 0.000926 -0.000247 0.000053 -0.000230 344 C 19 S -0.000275 0.001573 -0.000380 0.000075 -0.000359 345 C 19 X 0.000619 -0.000987 0.000659 0.000080 0.000918 346 C 19 Y 0.000157 0.004077 0.000392 -0.000092 0.000210 347 C 19 Z -0.043424 -0.002585 -0.038110 -0.011828 -0.066261 348 C 19 S 0.001060 -0.003788 0.001627 -0.000642 0.001418 349 C 19 X 0.000884 -0.001149 0.000935 0.000135 0.001336 350 C 19 Y 0.000237 0.005076 0.000467 -0.000026 0.000303 351 C 19 Z -0.066283 -0.003955 -0.058364 -0.016540 -0.097416 352 C 19 S -0.003645 -0.034938 -0.010141 0.009251 -0.005554 353 C 19 X -0.001064 -0.021485 -0.003226 0.004984 0.000021 354 C 19 Y -0.002317 -0.006206 -0.005624 0.004058 -0.004150 355 C 19 Z -0.062578 -0.003990 -0.057107 -0.026600 -0.148881 356 C 19 XX 0.000119 0.001695 -0.000192 0.000226 0.000051 357 C 19 YY 0.000085 0.000115 0.000243 -0.000163 0.000045 358 C 19 ZZ -0.000048 -0.000265 0.000272 -0.000296 0.000135 359 C 19 XY 0.000051 -0.002558 0.000113 -0.000112 0.000023 360 C 19 XZ -0.003865 -0.000415 0.012266 -0.010820 -0.000221 361 C 19 YZ 0.001215 0.000208 -0.011734 0.008527 0.002943 362 H 20 S -0.000602 0.022705 0.000648 0.000682 -0.000212 363 H 20 S -0.000547 0.026583 0.001237 0.002336 -0.000927 364 H 20 S 0.000979 -0.017075 -0.000342 0.000390 -0.001451 365 H 20 X -0.000187 0.008307 0.000210 0.000308 -0.000064 366 H 20 Y -0.000030 0.000144 -0.000148 -0.000196 0.000057 367 H 20 Z 0.002988 -0.000186 0.008104 0.013819 -0.002649 368 H 21 S -0.000724 0.022673 0.000659 -0.000450 -0.000032 369 H 21 S -0.000874 0.026437 0.001490 -0.002005 -0.000587 370 H 21 S 0.000954 -0.017146 -0.000375 0.000388 -0.000611 371 H 21 X 0.000295 -0.008315 -0.000215 0.000317 0.000074 372 H 21 Y -0.000019 -0.000147 0.000137 -0.000199 -0.000033 373 H 21 Z -0.000671 0.000160 -0.008141 0.013785 0.002638 374 CL22 S 0.000001 -0.000176 0.000000 -0.000003 0.000004 375 CL22 S 0.000002 -0.000538 -0.000001 -0.000008 0.000013 376 CL22 S -0.000009 0.001459 0.000004 0.000019 -0.000039 377 CL22 S 0.000018 0.000265 -0.000009 0.000013 0.000018 378 CL22 S 0.000007 -0.004499 0.000023 -0.000012 0.000124 379 CL22 S 0.000264 -0.001325 -0.000356 -0.000577 -0.000407 380 CL22 X 0.002395 -0.031318 -0.001087 -0.000620 0.000435 381 CL22 Y 0.001621 -0.030188 -0.000642 -0.000259 0.000142 382 CL22 Z -0.137412 -0.004228 0.040599 0.028931 -0.027083 383 CL22 X 0.000407 -0.005255 -0.000180 -0.000099 0.000065 384 CL22 Y 0.000276 -0.005013 -0.000109 -0.000044 0.000018 385 CL22 Z -0.023289 -0.000713 0.006813 0.004791 -0.004480 386 CL22 X -0.002468 0.031807 0.001098 0.000601 -0.000401 387 CL22 Y -0.001675 0.030418 0.000670 0.000278 -0.000112 388 CL22 Z 0.141341 0.004330 -0.041638 -0.029607 0.028360 389 CL22 X -0.004194 0.059389 0.002049 0.001363 -0.001110 390 CL22 Y -0.002801 0.054607 0.001081 0.000364 -0.000394 391 CL22 Z 0.238606 0.007476 -0.072506 -0.053575 0.050171 392 CL22 X -0.002656 0.024112 0.001098 0.000858 -0.000688 393 CL22 Y -0.001665 0.026908 0.000533 0.000165 -0.000327 394 CL22 Z 0.183007 0.005331 -0.053235 -0.040784 0.053448 395 CL22 XX -0.000128 -0.000203 0.000024 0.000014 0.000029 396 CL22 YY 0.000122 -0.003395 -0.000083 -0.000084 0.000171 397 CL22 ZZ 0.000095 -0.003243 0.000023 0.000016 0.000064 398 CL22 XY 0.000077 0.001394 -0.000072 -0.000047 0.000085 399 CL22 XZ 0.005259 0.000154 0.000281 -0.000458 0.002806 400 CL22 YZ -0.009579 -0.000323 0.005598 0.006286 -0.011768 401 CL23 S 0.000004 -0.000177 -0.000006 0.000008 0.000008 402 CL23 S 0.000012 -0.000540 -0.000018 0.000024 0.000024 403 CL23 S -0.000037 0.001465 0.000034 -0.000044 -0.000065 404 CL23 S 0.000020 0.000274 0.000094 -0.000139 -0.000016 405 CL23 S 0.000159 -0.004525 -0.000001 0.000012 0.000268 406 CL23 S -0.000798 -0.001300 -0.001941 0.002324 -0.001241 407 CL23 X -0.001035 0.031380 0.001117 -0.000529 -0.000375 408 CL23 Y -0.000994 0.030122 0.000492 -0.000019 0.000008 409 CL23 Z 0.058915 0.005183 -0.040698 0.028888 0.027242 410 CL23 X -0.000177 0.005265 0.000182 -0.000078 -0.000056 411 CL23 Y -0.000162 0.005001 0.000091 -0.000011 0.000012 412 CL23 Z 0.009986 0.000877 -0.006829 0.004783 0.004506 413 CL23 X 0.001072 -0.031871 -0.001107 0.000473 0.000350 414 CL23 Y 0.000979 -0.030347 -0.000569 0.000080 -0.000082 415 CL23 Z -0.060605 -0.005332 0.041741 -0.029564 -0.028530 416 CL23 X 0.001828 -0.059501 -0.002220 0.001338 0.000900 417 CL23 Y 0.001955 -0.054504 -0.000521 -0.000329 0.000376 418 CL23 Z -0.102286 -0.009062 0.072689 -0.053495 -0.050456 419 CL23 X 0.000810 -0.024188 -0.001169 0.000698 0.000179 420 CL23 Y 0.001112 -0.026845 0.000016 -0.000605 0.000195 421 CL23 Z -0.078597 -0.006716 0.053387 -0.040757 -0.053785 422 CL23 XX 0.000018 -0.000198 0.000096 -0.000088 0.000091 423 CL23 YY 0.000115 -0.003406 -0.000048 -0.000013 0.000146 424 CL23 ZZ 0.000125 -0.003245 0.000085 -0.000116 0.000063 425 CL23 XY -0.000034 0.001392 -0.000059 0.000040 0.000075 426 CL23 XZ 0.002479 0.000223 0.000268 0.000467 0.002838 427 CL23 YZ -0.004043 -0.000404 0.005613 -0.006278 -0.011841 428 H 24 S -0.000377 0.009896 0.000054 -0.000001 -0.000041 429 H 24 S -0.001004 0.019580 0.000104 0.000256 -0.000224 430 H 24 S -0.001594 0.034220 0.000351 0.000196 -0.000237 431 H 24 X -0.000076 0.000633 0.000051 0.000036 0.000006 432 H 24 Y 0.000039 0.000083 -0.000017 -0.000035 0.000008 433 H 24 Z 0.008280 0.000280 -0.006003 -0.005940 0.000233 434 H 25 S -0.000215 0.009839 -0.000159 0.000207 -0.000066 435 H 25 S -0.000004 0.019492 0.000538 -0.000114 0.000938 436 H 25 S -0.000244 0.034182 0.001343 -0.000711 0.001358 437 H 25 X 0.000045 -0.000624 -0.000140 0.000123 0.000007 438 H 25 Y 0.000036 -0.000080 0.000021 -0.000003 0.000079 439 H 25 Z -0.003526 -0.000324 0.006017 -0.005920 -0.000222 440 H 26 S -0.000272 0.008663 -0.000030 -0.000018 -0.000061 441 H 26 S -0.000789 0.013653 0.000054 -0.000166 0.000245 442 H 26 S -0.001172 0.026325 0.000333 0.000066 -0.000202 443 H 26 X 0.000020 0.000748 -0.000135 -0.000078 -0.000010 444 H 26 Y -0.000051 0.001407 0.000038 0.000039 -0.000030 445 H 26 Z -0.001025 -0.000152 0.008754 0.005999 -0.001599 446 H 27 S -0.000232 0.008603 0.000502 -0.000258 -0.000132 447 H 27 S 0.000318 0.013570 0.002213 -0.001444 0.000789 448 H 27 S 0.000285 0.026266 0.002837 -0.001901 0.001197 449 H 27 X 0.000071 -0.000747 0.000348 -0.000228 0.000036 450 H 27 Y 0.000033 -0.001406 -0.000032 0.000056 0.000052 451 H 27 Z -0.000325 0.000106 -0.008748 0.005971 0.001595 452 H 28 S 0.000202 -0.004622 0.000088 -0.000005 0.000118 453 H 28 S 0.000801 -0.011075 0.000085 -0.000057 0.000537 454 H 28 S 0.000953 -0.011630 -0.000094 -0.000201 0.000528 455 H 28 X -0.000134 0.000329 -0.000028 0.000002 -0.000074 456 H 28 Y -0.000031 0.000214 -0.000014 0.000014 -0.000040 457 H 28 Z 0.007139 0.000113 0.003484 -0.000872 0.006613 458 H 29 S -0.000048 -0.004621 -0.000191 -0.000060 -0.000271 459 H 29 S -0.000625 -0.011075 -0.001435 0.000913 -0.001202 460 H 29 S -0.000742 -0.011633 -0.002056 0.001423 -0.001933 461 H 29 X 0.000001 -0.000331 -0.000029 0.000015 -0.000009 462 H 29 Y -0.000041 -0.000216 -0.000064 0.000057 -0.000029 463 H 29 Z -0.003780 -0.000226 -0.003451 -0.000887 -0.006632 464 O 30 S 0.000090 -0.001781 -0.000007 0.000012 -0.000038 465 O 30 S 0.000143 -0.002792 -0.000012 0.000021 -0.000064 466 O 30 X -0.005762 0.179359 0.002235 0.000785 -0.000873 467 O 30 Y 0.000212 -0.022837 -0.000391 -0.000665 0.000785 468 O 30 Z 0.084303 0.000535 0.019418 0.081861 -0.121044 469 O 30 S -0.000576 0.011989 0.000033 -0.000054 0.000216 470 O 30 X -0.008217 0.255447 0.003185 0.001101 -0.001193 471 O 30 Y 0.000336 -0.032544 -0.000535 -0.000932 0.001067 472 O 30 Z 0.120109 0.000764 0.028250 0.114712 -0.168212 473 O 30 S 0.000316 -0.012220 0.000073 -0.000291 0.000290 474 O 30 X -0.008230 0.255190 0.003211 0.001153 -0.001598 475 O 30 Y 0.000483 -0.037682 -0.000649 -0.001020 0.001431 476 O 30 Z 0.124764 0.000820 0.027966 0.135648 -0.218826 477 O 30 XX -0.000024 0.000663 0.000003 0.000000 -0.000008 478 O 30 YY -0.000014 -0.000536 -0.000023 -0.000020 -0.000005 479 O 30 ZZ -0.000020 0.001708 0.000010 0.000037 -0.000001 480 O 30 XY -0.000241 0.006799 0.000072 0.000006 -0.000012 481 O 30 XZ -0.000197 0.000050 -0.000039 -0.000249 0.000359 482 O 30 YZ 0.004178 0.000030 0.001057 0.002099 0.000186 86 87 88 89 90 -0.0582 -0.0247 -0.0104 0.0006 0.0206 A A A A A 1 O 1 S -0.000032 0.000016 -0.000125 0.000070 -0.003670 2 O 1 S -0.000036 0.000028 -0.000216 0.000116 -0.006309 3 O 1 X 0.000250 0.000452 -0.000208 -0.000633 -0.007676 4 O 1 Y -0.000052 0.000159 -0.000111 0.000004 -0.006267 5 O 1 Z 0.067023 -0.004441 0.004690 -0.043232 0.001189 6 O 1 S 0.000392 -0.000078 0.000631 -0.000381 0.018394 7 O 1 X 0.000401 0.000568 -0.000184 -0.000719 -0.010297 8 O 1 Y 0.000015 0.000231 -0.000193 -0.000022 -0.008657 9 O 1 Z 0.090345 -0.005783 0.008241 -0.058462 0.001514 10 O 1 S -0.002244 -0.000174 0.001923 -0.001152 0.064778 11 O 1 X 0.000101 0.001249 -0.000935 -0.002572 -0.022405 12 O 1 Y -0.000182 -0.000027 0.000068 0.000471 -0.019618 13 O 1 Z 0.137567 -0.011791 0.004518 -0.096515 0.003029 14 O 1 XX 0.000081 0.000006 -0.000078 0.000020 -0.001711 15 O 1 YY 0.000096 -0.000001 -0.000007 -0.000028 0.000042 16 O 1 ZZ 0.000049 0.000008 -0.000011 0.000013 -0.000908 17 O 1 XY 0.000014 -0.000002 -0.000059 0.000017 -0.001232 18 O 1 XZ 0.001210 0.000174 0.000333 0.000970 0.000023 19 O 1 YZ 0.001828 -0.000122 -0.000246 -0.001922 0.000083 20 N 2 S -0.000040 -0.000107 -0.000536 0.000247 -0.007130 21 N 2 S -0.000077 -0.000183 -0.000870 0.000398 -0.011721 22 N 2 X -0.000242 0.000131 -0.000444 0.000301 0.014432 23 N 2 Y 0.000121 0.000277 0.000249 -0.000247 0.007822 24 N 2 Z -0.039105 -0.020343 -0.080678 0.066781 0.001315 25 N 2 S -0.000167 0.000475 0.003157 -0.001486 0.040499 26 N 2 X -0.000480 0.000218 -0.000595 0.000130 0.020991 27 N 2 Y 0.000259 0.000397 0.000198 -0.000375 0.009961 28 N 2 Z -0.056482 -0.024921 -0.110937 0.089131 0.001847 29 N 2 S 0.003566 0.003481 0.000385 -0.000333 0.041716 30 N 2 X 0.001164 -0.000600 -0.003584 0.006508 0.005660 31 N 2 Y -0.002085 0.001409 0.005806 -0.001773 0.055731 32 N 2 Z -0.086281 -0.067837 -0.214510 0.193365 0.003787 33 N 2 XX -0.000116 0.000045 -0.000071 0.000065 -0.002898 34 N 2 YY -0.000071 -0.000041 0.000065 -0.000093 0.001323 35 N 2 ZZ -0.000030 -0.000101 0.000205 -0.000129 0.002240 36 N 2 XY -0.000005 0.000049 -0.000087 0.000006 0.004700 37 N 2 XZ -0.002233 0.011588 0.011443 -0.005703 -0.000180 38 N 2 YZ -0.001661 0.004012 -0.001717 0.004602 -0.000028 39 N 3 S 0.000026 -0.000341 0.000710 0.000318 0.007313 40 N 3 S 0.000040 -0.000573 0.001185 0.000544 0.012017 41 N 3 X -0.000438 -0.000448 -0.000061 -0.000176 0.015177 42 N 3 Y -0.000053 -0.000281 0.000286 0.000168 0.007832 43 N 3 Z -0.039170 0.021749 -0.080860 -0.066185 0.001094 44 N 3 S -0.000094 0.001646 -0.003533 -0.001335 -0.041641 45 N 3 X -0.000779 -0.000799 0.000089 0.000067 0.022003 46 N 3 Y -0.000104 -0.000481 0.000374 0.000382 0.009997 47 N 3 Z -0.056572 0.026864 -0.111216 -0.088314 0.001550 48 N 3 S 0.001434 0.006644 -0.010832 -0.008287 -0.041273 49 N 3 X 0.000413 0.000988 -0.002729 -0.004639 0.007035 50 N 3 Y -0.000688 0.000010 0.003046 -0.000926 0.056370 51 N 3 Z -0.086473 0.071419 -0.214794 -0.191684 0.003087 52 N 3 XX 0.000036 0.000000 0.000221 0.000239 0.002997 53 N 3 YY 0.000038 -0.000055 0.000029 -0.000010 -0.001404 54 N 3 ZZ -0.000092 -0.000123 0.000008 0.000088 -0.002356 55 N 3 XY -0.000029 0.000074 0.000028 0.000012 -0.004850 56 N 3 XZ 0.002295 0.011746 -0.011267 -0.005595 0.000265 57 N 3 YZ 0.001710 0.003971 0.001838 0.004601 0.000114 58 C 4 S -0.000083 0.000080 0.000191 -0.000028 0.001151 59 C 4 S -0.000156 0.000132 0.000320 -0.000028 0.001755 60 C 4 X 0.000746 -0.001270 0.000275 -0.000914 -0.001208 61 C 4 Y -0.000083 -0.000259 -0.000629 0.000128 0.007112 62 C 4 Z 0.056726 -0.058169 0.024467 -0.063259 -0.000158 63 C 4 S 0.000224 -0.000653 -0.000912 0.000462 -0.004238 64 C 4 X 0.000857 -0.001869 0.000554 -0.001569 -0.004096 65 C 4 Y -0.000225 -0.000324 -0.000600 -0.000131 0.013830 66 C 4 Z 0.087417 -0.095058 0.040657 -0.098975 -0.000331 67 C 4 S 0.009406 0.003748 -0.006870 -0.004713 -0.093817 68 C 4 X -0.002014 0.002133 0.011280 -0.004229 0.156315 69 C 4 Y -0.005068 -0.003029 0.004781 0.007676 0.058627 70 C 4 Z 0.115890 -0.112618 0.066471 -0.190107 -0.002274 71 C 4 XX -0.000554 0.000027 -0.000154 -0.000112 -0.000050 72 C 4 YY -0.000120 -0.000202 0.000087 0.000121 -0.001330 73 C 4 ZZ 0.000356 0.000117 0.000186 0.000266 0.000217 74 C 4 XY -0.000146 -0.000016 0.000274 0.000146 -0.000187 75 C 4 XZ -0.020817 -0.005941 -0.003927 -0.015252 -0.000303 76 C 4 YZ -0.002460 -0.004880 -0.010428 0.014176 0.000272 77 C 5 S -0.000002 0.000167 -0.000133 0.000172 -0.001123 78 C 5 S 0.000014 0.000263 -0.000208 0.000300 -0.001703 79 C 5 X 0.000558 0.001276 0.000380 0.001439 -0.001343 80 C 5 Y 0.000225 0.000403 -0.000705 -0.000577 0.007308 81 C 5 Z 0.057296 0.057513 0.026073 0.063199 0.000730 82 C 5 S -0.000086 -0.001331 0.001038 -0.000392 0.004050 83 C 5 X 0.000875 0.002024 0.000513 0.001876 -0.004333 84 C 5 Y 0.000453 0.000516 -0.000922 -0.000817 0.014222 85 C 5 Z 0.088289 0.093995 0.043252 0.098870 0.001084 86 C 5 S 0.001811 0.005978 0.000667 -0.008529 0.093076 87 C 5 X -0.010580 -0.002504 0.016359 0.011061 0.156149 88 C 5 Y 0.002294 0.005934 -0.003143 -0.011799 0.060198 89 C 5 Z 0.117430 0.111010 0.070163 0.189805 0.000031 90 C 5 XX 0.000633 -0.000005 0.000148 -0.000262 0.000041 91 C 5 YY 0.000018 -0.000265 0.000080 0.000148 0.001399 92 C 5 ZZ -0.000461 0.000039 -0.000024 0.000399 -0.000245 93 C 5 XY 0.000032 0.000066 -0.000246 0.000061 0.000090 94 C 5 XZ 0.020712 -0.006103 0.003692 -0.015220 0.000182 95 C 5 YZ 0.002470 -0.005044 0.010441 0.014077 -0.000285 96 C 6 S -0.000072 0.000024 -0.000073 0.000184 -0.001229 97 C 6 S -0.000116 0.000052 -0.000122 0.000320 -0.001581 98 C 6 X 0.000367 -0.000232 0.000484 -0.000800 0.019954 99 C 6 Y 0.000293 -0.000323 -0.000125 -0.000124 0.005340 100 C 6 Z -0.059880 0.037166 -0.036358 0.092332 0.001845 101 C 6 S 0.000324 -0.000006 0.000278 -0.000443 0.005613 102 C 6 X 0.000913 -0.000283 0.000647 -0.001067 0.029369 103 C 6 Y 0.000285 -0.000201 0.000111 -0.000128 0.006716 104 C 6 Z -0.087046 0.057137 -0.054479 0.136170 0.002838 105 C 6 S 0.000294 0.000446 0.001134 -0.005716 0.083607 106 C 6 X -0.006196 -0.009394 0.005210 -0.010127 0.089616 107 C 6 Y 0.006107 -0.007623 -0.009756 0.000295 0.003537 108 C 6 Z -0.186786 0.109623 -0.097205 0.281201 0.005441 109 C 6 XX -0.000200 0.000389 0.000130 0.000140 0.008074 110 C 6 YY -0.000068 0.000012 -0.000046 0.000155 -0.001150 111 C 6 ZZ 0.000292 -0.000231 -0.000114 0.000020 -0.001084 112 C 6 XY -0.000095 0.000267 0.000537 -0.000361 0.024795 113 C 6 XZ 0.023678 -0.019773 -0.015036 0.009201 0.000568 114 C 6 YZ 0.005461 0.015275 0.019778 -0.005914 -0.000007 115 C 7 S -0.000230 -0.000218 0.000175 0.000158 0.001308 116 C 7 S -0.000377 -0.000325 0.000258 0.000229 0.001696 117 C 7 X 0.000893 0.000226 0.000780 0.000956 0.020629 118 C 7 Y 0.000618 0.000140 0.000164 0.000058 0.005205 119 C 7 Z -0.059963 -0.036377 -0.037628 -0.091841 0.001738 120 C 7 S 0.000711 0.001478 -0.001178 -0.000951 -0.005983 121 C 7 X 0.001207 0.000349 0.001209 0.001245 0.030324 122 C 7 Y 0.000853 0.000147 0.000525 -0.000253 0.006454 123 C 7 Z -0.087204 -0.055984 -0.056397 -0.135455 0.002693 124 C 7 S 0.018707 0.000326 -0.000338 -0.003865 -0.085590 125 C 7 X 0.014832 0.009163 -0.008803 0.003638 0.095440 126 C 7 Y 0.001287 0.001947 -0.009185 0.006832 0.003717 127 C 7 Z -0.186723 -0.107184 -0.101324 -0.280070 0.004422 128 C 7 XX 0.000356 0.000543 -0.000412 -0.000222 -0.008328 129 C 7 YY 0.000083 0.000241 -0.000246 -0.000180 0.001194 130 C 7 ZZ -0.000545 -0.000327 0.000269 0.000069 0.001099 131 C 7 XY 0.000051 0.000292 -0.000621 -0.000292 -0.025661 132 C 7 XZ -0.023744 -0.019892 0.014761 0.009059 -0.000688 133 C 7 YZ -0.005379 0.015639 -0.019582 -0.005772 -0.000072 134 C 8 S 0.000155 -0.000060 0.000238 -0.000249 0.009675 135 C 8 S 0.000225 -0.000090 0.000393 -0.000412 0.016159 136 C 8 X 0.000151 -0.000208 0.000459 -0.000146 0.001286 137 C 8 Y 0.000109 -0.000279 -0.000220 -0.000207 0.021133 138 C 8 Z 0.019277 0.091781 0.125107 -0.065556 -0.001737 139 C 8 S -0.000980 0.000285 -0.001437 0.001460 -0.047270 140 C 8 X 0.000740 -0.000549 0.000432 0.000006 0.003938 141 C 8 Y 0.000123 -0.000491 -0.000373 -0.000354 0.028179 142 C 8 Z 0.032501 0.143119 0.193152 -0.097158 -0.002516 143 C 8 S -0.007633 0.007130 0.007068 -0.001391 -0.090677 144 C 8 X -0.000582 0.005585 -0.000790 0.009344 -0.021527 145 C 8 Y 0.004337 0.000932 -0.007680 0.004665 0.084706 146 C 8 Z 0.028806 0.248149 0.345992 -0.212833 -0.006154 147 C 8 XX -0.000332 0.000295 0.000353 -0.000146 0.012845 148 C 8 YY -0.000173 0.000002 -0.000212 0.000178 -0.005880 149 C 8 ZZ 0.000113 -0.000190 -0.000105 -0.000079 -0.002460 150 C 8 XY -0.000196 0.000041 -0.000083 0.000235 -0.009047 151 C 8 XZ 0.012271 -0.008072 0.001182 -0.003269 0.000072 152 C 8 YZ 0.018638 -0.018153 -0.002277 -0.015039 -0.000257 153 C 9 S -0.000025 0.000255 -0.000466 -0.000225 -0.010034 154 C 9 S -0.000014 0.000430 -0.000779 -0.000407 -0.016760 155 C 9 X 0.000278 0.000270 0.000487 0.000470 0.001373 156 C 9 Y 0.000132 -0.000051 0.000294 0.000370 0.021846 157 C 9 Z 0.018798 -0.093851 0.124024 0.064529 -0.002230 158 C 9 S 0.000499 -0.001174 0.002378 0.000663 0.049089 159 C 9 X 0.001163 0.000588 0.000507 0.000356 0.004223 160 C 9 Y 0.000450 0.000193 0.000176 0.000393 0.029215 161 C 9 Z 0.031756 -0.146325 0.191419 0.095579 -0.003278 162 C 9 S -0.005544 0.004736 -0.012078 0.001903 0.095884 163 C 9 X -0.004499 -0.005229 0.011798 0.001027 -0.024210 164 C 9 Y -0.008454 -0.006774 0.005764 0.007921 0.085725 165 C 9 Z 0.027630 -0.253729 0.343348 0.209891 -0.007201 166 C 9 XX 0.000359 0.000542 -0.000688 -0.000417 -0.013320 167 C 9 YY -0.000008 -0.000158 0.000214 -0.000099 0.006121 168 C 9 ZZ 0.000030 -0.000215 0.000297 -0.000003 0.002536 169 C 9 XY 0.000238 0.000071 0.000120 0.000211 0.009334 170 C 9 XZ -0.012312 -0.007996 -0.001352 -0.003276 -0.000189 171 C 9 YZ -0.018679 -0.018116 0.001855 -0.015049 0.000207 172 C 10 S 0.000101 -0.000151 -0.000041 0.000002 -0.007903 173 C 10 S 0.000154 -0.000230 -0.000055 0.000025 -0.013192 174 C 10 X -0.000831 0.000535 0.000808 -0.000096 0.022934 175 C 10 Y 0.000203 0.000301 -0.000088 0.000247 0.010313 176 C 10 Z -0.075993 -0.004212 -0.000824 -0.055035 -0.001868 177 C 10 S -0.000685 0.001349 0.000560 0.000138 0.040349 178 C 10 X -0.001242 0.000895 0.001160 -0.000397 0.032035 179 C 10 Y 0.000307 0.000327 -0.000295 0.000518 0.010263 180 C 10 Z -0.126217 -0.007891 0.002497 -0.087382 -0.003142 181 C 10 S -0.001874 -0.012733 -0.005522 0.000725 0.085046 182 C 10 X 0.000790 -0.002426 -0.001119 -0.003105 0.045043 183 C 10 Y -0.001887 -0.004339 -0.002199 0.000215 -0.038899 184 C 10 Z -0.141950 -0.015072 -0.010620 -0.143274 -0.004730 185 C 10 XX -0.000142 0.000118 0.000104 0.000281 -0.002251 186 C 10 YY 0.000052 0.000049 -0.000174 0.000258 -0.005817 187 C 10 ZZ -0.000053 0.000114 0.000263 -0.000229 0.004115 188 C 10 XY -0.000123 0.000067 -0.000086 -0.000105 -0.003991 189 C 10 XZ -0.012831 0.008330 -0.008870 0.019082 0.000233 190 C 10 YZ -0.015381 0.000451 0.000891 -0.007647 -0.000159 191 C 11 S 0.000208 -0.000157 0.000132 -0.000135 0.008118 192 C 11 S 0.000402 -0.000237 0.000193 -0.000233 0.013556 193 C 11 X -0.000266 -0.000577 0.001119 0.000629 0.023744 194 C 11 Y 0.000196 -0.000211 0.000056 -0.000092 0.010575 195 C 11 Z -0.075747 0.004635 -0.000367 0.054744 -0.001916 196 C 11 S 0.000411 0.001411 -0.001453 0.000248 -0.041356 197 C 11 X -0.000525 -0.000768 0.001511 0.000541 0.033093 198 C 11 Y 0.000346 -0.000195 -0.000121 -0.000206 0.010505 199 C 11 Z -0.125793 0.008530 0.003242 0.086868 -0.003207 200 C 11 S -0.025560 -0.011524 0.019153 0.010409 -0.090799 201 C 11 X 0.002462 -0.002587 0.001381 0.011595 0.047157 202 C 11 Y 0.011575 0.004307 -0.008151 -0.002508 -0.037389 203 C 11 Z -0.141263 0.016227 -0.009397 0.142826 -0.004613 204 C 11 XX 0.000356 0.000222 -0.000166 -0.000032 0.002317 205 C 11 YY 0.000348 -0.000054 0.000120 -0.000060 0.006059 206 C 11 ZZ 0.000300 0.000143 -0.000336 -0.000093 -0.004217 207 C 11 XY 0.000044 -0.000002 0.000100 -0.000088 0.004057 208 C 11 XZ 0.012900 0.008135 0.009177 0.019017 -0.000076 209 C 11 YZ 0.015308 0.000403 -0.000951 -0.007614 0.000122 210 C 12 S -0.000104 0.000320 0.000682 -0.000575 0.032391 211 C 12 S -0.000181 0.000529 0.001120 -0.000934 0.053610 212 C 12 X -0.001262 0.001169 0.000772 -0.000157 -0.038939 213 C 12 Y -0.000450 0.001112 0.001733 -0.001135 0.108259 214 C 12 Z 0.107839 -0.121352 -0.077279 0.003591 0.000942 215 C 12 S 0.000221 -0.001657 -0.003331 0.002904 -0.148350 216 C 12 X -0.001734 0.001534 0.000823 0.000008 -0.063906 217 C 12 Y -0.000665 0.001635 0.002612 -0.001738 0.181344 218 C 12 Z 0.158270 -0.180709 -0.115289 0.006154 0.001378 219 C 12 S 0.006165 0.003916 -0.012569 0.014920 -0.706684 220 C 12 X -0.009232 0.002766 0.007046 -0.004275 -0.096478 221 C 12 Y -0.002385 0.009556 0.009980 -0.003157 0.380424 222 C 12 Z 0.292382 -0.349139 -0.236360 0.010114 0.004164 223 C 12 XX -0.000211 -0.000079 -0.000446 0.000583 -0.005334 224 C 12 YY -0.000089 0.000154 0.000206 -0.000071 0.011307 225 C 12 ZZ 0.000075 -0.000045 0.000277 -0.000430 -0.002265 226 C 12 XY 0.000025 -0.000199 -0.000308 0.000187 -0.005846 227 C 12 XZ 0.007654 0.001440 0.017782 -0.025119 -0.000587 228 C 12 YZ -0.003793 0.013119 0.015172 -0.008018 -0.000311 229 C 13 S 0.000354 0.000557 -0.000603 -0.000127 -0.033605 230 C 13 S 0.000589 0.000924 -0.001007 -0.000233 -0.055623 231 C 13 X -0.000951 -0.000989 0.000805 0.000558 -0.040352 232 C 13 Y -0.000243 -0.001526 0.002395 0.001213 0.112211 233 C 13 Z 0.108390 0.122260 -0.075334 -0.002959 0.001541 234 C 13 S -0.001558 -0.002648 0.002853 0.000332 0.153905 235 C 13 X -0.001166 -0.001392 0.000766 0.000362 -0.066225 236 C 13 Y -0.000387 -0.002317 0.003670 0.001862 0.187985 237 C 13 Z 0.159089 0.182068 -0.112387 -0.005202 0.002341 238 C 13 S -0.004152 -0.002247 -0.002574 0.001707 0.735349 239 C 13 X -0.001107 0.000903 0.002325 0.003716 -0.099767 240 C 13 Y 0.001195 -0.008125 0.017096 0.001944 0.393455 241 C 13 Z 0.293898 0.351714 -0.230542 -0.008142 0.006634 242 C 13 XX 0.000260 0.000080 0.000254 0.000359 0.005471 243 C 13 YY 0.000055 0.000236 -0.000427 -0.000296 -0.011695 244 C 13 ZZ -0.000111 -0.000150 -0.000051 -0.000363 0.002329 245 C 13 XY 0.000097 -0.000131 0.000300 0.000152 0.006019 246 C 13 XZ -0.007608 0.001765 -0.017948 -0.024928 0.000542 247 C 13 YZ 0.003864 0.013347 -0.014994 -0.007867 0.000384 248 C 14 S -0.000006 0.000125 0.000223 -0.000236 0.007445 249 C 14 S -0.000021 0.000218 0.000373 -0.000379 0.012758 250 C 14 X -0.000579 0.000543 -0.000092 0.000567 0.001640 251 C 14 Y 0.000031 -0.000135 -0.000217 0.000027 -0.008620 252 C 14 Z 0.083431 -0.109202 -0.044400 -0.044068 -0.000120 253 C 14 S -0.000214 -0.000320 -0.001110 0.001455 -0.030701 254 C 14 X -0.000867 0.000848 -0.000180 0.000863 0.000457 255 C 14 Y 0.000055 -0.000035 -0.000218 0.000039 -0.008238 256 C 14 Z 0.118422 -0.153694 -0.058393 -0.067100 -0.000331 257 C 14 S 0.002963 -0.010573 -0.001500 -0.005083 -0.197966 258 C 14 X 0.001283 0.001388 -0.000633 0.000614 0.046004 259 C 14 Y -0.002169 0.003003 -0.002774 0.005753 -0.054784 260 C 14 Z 0.236833 -0.332595 -0.149092 -0.123726 0.000377 261 C 14 XX 0.000057 0.000021 0.000049 -0.000118 0.001388 262 C 14 YY -0.000042 0.000189 0.000312 -0.000100 0.008428 263 C 14 ZZ -0.000199 0.000029 -0.000217 0.000299 0.000272 264 C 14 XY 0.000042 -0.000003 -0.000019 0.000026 -0.003040 265 C 14 XZ -0.013483 -0.003369 -0.019775 0.022093 0.000455 266 C 14 YZ -0.000905 -0.010881 -0.013490 0.005138 0.000168 267 C 15 S -0.000011 -0.000157 0.000199 0.000116 -0.007797 268 C 15 S -0.000029 -0.000231 0.000271 0.000152 -0.013354 269 C 15 X -0.001000 -0.001366 0.000586 -0.000380 0.001720 270 C 15 Y -0.000012 0.000228 -0.000424 -0.000250 -0.009157 271 C 15 Z 0.083748 0.109445 -0.042119 0.044397 0.000379 272 C 15 S -0.000188 0.001243 -0.002088 -0.001352 0.032251 273 C 15 X -0.001694 -0.001895 0.000610 -0.000631 0.000488 274 C 15 Y -0.000137 0.000382 -0.000699 -0.000631 -0.008737 275 C 15 Z 0.118894 0.153988 -0.055148 0.067532 0.000389 276 C 15 S -0.000063 -0.008978 0.020665 0.009872 0.204036 277 C 15 X -0.007001 -0.007241 0.002840 0.000697 0.047474 278 C 15 Y 0.001600 -0.005621 0.011038 0.003716 -0.059676 279 C 15 Z 0.237658 0.333621 -0.142202 0.124932 0.001718 280 C 15 XX -0.000366 -0.000101 -0.000295 -0.000507 -0.001437 281 C 15 YY -0.000128 0.000365 -0.000725 -0.000447 -0.008748 282 C 15 ZZ 0.000295 0.000116 0.000154 0.000366 -0.000274 283 C 15 XY -0.000046 0.000013 -0.000023 -0.000029 0.003201 284 C 15 XZ 0.013418 -0.003771 0.019910 0.021924 -0.000478 285 C 15 YZ 0.000854 -0.011098 0.013335 0.005023 -0.000194 286 C 16 S 0.000097 -0.000013 0.000100 -0.000129 0.003597 287 C 16 S 0.000149 -0.000011 0.000167 -0.000206 0.006993 288 C 16 X 0.000443 -0.001400 -0.002137 0.001710 -0.039101 289 C 16 Y -0.000037 0.000064 -0.000083 0.000168 -0.006342 290 C 16 Z -0.018494 0.077398 0.115124 -0.093935 -0.002979 291 C 16 S -0.000707 0.000267 -0.000505 0.000792 -0.008024 292 C 16 X 0.000709 -0.001813 -0.002777 0.002265 -0.046007 293 C 16 Y 0.000124 0.000099 -0.000112 0.000274 -0.013183 294 C 16 Z -0.026208 0.107028 0.159603 -0.132128 -0.003957 295 C 16 S 0.003136 -0.007783 -0.005296 -0.000169 -0.193909 296 C 16 X -0.000321 -0.000708 -0.007190 0.008627 -0.150006 297 C 16 Y -0.002671 0.001389 0.003502 -0.002366 0.011467 298 C 16 Z -0.056075 0.245540 0.375821 -0.305574 -0.011304 299 C 16 XX 0.000029 0.000108 0.000193 -0.000079 0.029870 300 C 16 YY -0.000039 -0.000141 -0.000304 0.000251 -0.015181 301 C 16 ZZ -0.000145 0.000192 0.000174 -0.000115 0.002201 302 C 16 XY 0.000176 -0.000168 -0.000022 -0.000108 -0.003344 303 C 16 XZ -0.005894 0.009001 0.008943 -0.005179 0.000200 304 C 16 YZ -0.021426 0.016127 -0.001199 0.015747 0.000143 305 C 17 S 0.000082 0.000389 -0.000513 -0.000331 -0.003730 306 C 17 S 0.000112 0.000650 -0.000880 -0.000570 -0.007251 307 C 17 X 0.000482 0.001625 -0.002420 -0.001824 -0.040453 308 C 17 Y 0.000806 0.000864 -0.000352 0.000323 -0.006732 309 C 17 Z -0.019015 -0.079306 0.114625 0.092895 -0.003160 310 C 17 S -0.000863 -0.001553 0.001605 0.001042 0.008347 311 C 17 X 0.000597 0.002040 -0.003086 -0.002648 -0.047595 312 C 17 Y 0.000935 0.001112 -0.000598 0.000138 -0.013845 313 C 17 Z -0.026941 -0.109684 0.158937 0.130669 -0.004063 314 C 17 S 0.005733 -0.013135 0.027414 0.010116 0.199295 315 C 17 X 0.007487 0.002423 0.000648 -0.004677 -0.156218 316 C 17 Y 0.000248 0.003733 0.000204 0.003623 0.011515 317 C 17 Z -0.057369 -0.251315 0.374083 0.302289 -0.012894 318 C 17 XX -0.000213 0.000236 -0.000582 -0.000294 -0.030930 319 C 17 YY -0.000179 -0.000107 -0.000025 -0.000206 0.015701 320 C 17 ZZ 0.000031 0.000153 -0.000120 0.000036 -0.002288 321 C 17 XY -0.000247 -0.000199 -0.000004 -0.000206 0.003498 322 C 17 XZ 0.005911 0.009119 -0.008853 -0.005124 -0.000145 323 C 17 YZ 0.021446 0.015987 0.001617 0.015727 0.000062 324 C 18 S -0.000120 0.000177 0.000203 -0.000012 0.013741 325 C 18 S -0.000191 0.000288 0.000345 -0.000027 0.023554 326 C 18 X 0.000899 -0.000360 0.000531 -0.000892 -0.025691 327 C 18 Y -0.000073 0.000095 -0.000009 0.000032 -0.003719 328 C 18 Z -0.090546 0.029359 -0.065653 0.112929 0.001627 329 C 18 S 0.000662 -0.000993 -0.000941 0.000000 -0.058496 330 C 18 X 0.001302 -0.000445 0.000973 -0.001511 -0.025729 331 C 18 Y -0.000071 0.000091 0.000000 0.000010 0.001925 332 C 18 Z -0.131582 0.041194 -0.094455 0.159722 0.002370 333 C 18 S -0.001060 0.001933 -0.005198 0.006326 -0.341311 334 C 18 X 0.005285 -0.003907 0.000255 -0.003761 -0.119027 335 C 18 Y 0.000344 -0.001676 0.001433 -0.002573 -0.057504 336 C 18 Z -0.238208 0.089257 -0.198376 0.359811 0.005325 337 C 18 XX 0.000215 -0.000317 -0.000215 0.000104 0.001777 338 C 18 YY -0.000028 0.000099 0.000209 -0.000140 0.013266 339 C 18 ZZ -0.000118 0.000208 0.000234 -0.000112 0.001624 340 C 18 XY -0.000047 0.000292 0.000541 -0.000394 0.013759 341 C 18 XZ -0.012829 0.019183 0.011914 0.001403 -0.000097 342 C 18 YZ 0.003807 -0.014253 -0.017932 0.011425 0.000482 343 C 19 S -0.000326 0.000026 -0.000446 -0.000413 -0.014248 344 C 19 S -0.000516 0.000045 -0.000738 -0.000702 -0.024428 345 C 19 X 0.000975 -0.000139 0.001218 0.001426 -0.026806 346 C 19 Y 0.000445 0.000581 -0.000500 -0.000160 -0.004089 347 C 19 Z -0.090379 -0.027750 -0.067148 -0.112330 0.001406 348 C 19 S 0.001921 -0.000264 0.002367 0.001633 0.060588 349 C 19 X 0.001564 -0.000014 0.001611 0.001948 -0.026886 350 C 19 Y 0.000517 0.000726 -0.000664 -0.000310 0.001711 351 C 19 Z -0.131355 -0.038880 -0.096577 -0.158887 0.002040 352 C 19 S -0.003863 0.003835 -0.002637 0.009402 0.355669 353 C 19 X -0.001763 0.001152 -0.004239 0.000896 -0.123397 354 C 19 Y -0.003368 0.005665 -0.009220 -0.001573 -0.059416 355 C 19 Z -0.237921 -0.084655 -0.203143 -0.358064 0.005337 356 C 19 XX -0.000284 -0.000385 0.000063 -0.000314 -0.001846 357 C 19 YY 0.000066 0.000137 -0.000310 -0.000389 -0.013775 358 C 19 ZZ 0.000450 0.000272 0.000135 0.000274 -0.001729 359 C 19 XY 0.000177 0.000393 -0.000438 -0.000194 -0.014365 360 C 19 XZ 0.012907 0.019327 -0.011596 0.001477 0.000170 361 C 19 YZ -0.003883 -0.014534 0.017777 0.011256 -0.000568 362 H 20 S -0.000199 -0.000285 -0.000919 0.000783 -0.013959 363 H 20 S 0.000510 -0.001191 -0.004069 0.003543 -0.041649 364 H 20 S 0.000978 -0.001195 -0.004070 0.001378 -0.108550 365 H 20 X 0.000072 -0.000062 -0.000121 0.000038 0.003528 366 H 20 Y -0.000002 0.000086 0.000167 -0.000278 0.000325 367 H 20 Z -0.002276 -0.002812 -0.010551 0.007969 0.000196 368 H 21 S 0.000291 -0.000440 0.001025 0.000718 0.014402 369 H 21 S -0.000104 -0.001085 0.003808 0.002703 0.042816 370 H 21 S -0.000756 -0.002959 0.005201 0.001039 0.108556 371 H 21 X 0.000076 -0.000027 -0.000062 -0.000004 0.003596 372 H 21 Y -0.000038 -0.000044 0.000139 0.000207 0.000399 373 H 21 Z -0.002276 0.002980 -0.010563 -0.007890 0.000168 374 CL22 S -0.000013 0.000062 0.000110 -0.000082 0.006903 375 CL22 S -0.000037 0.000179 0.000315 -0.000236 0.019747 376 CL22 S 0.000087 -0.000368 -0.000645 0.000488 -0.039977 377 CL22 S 0.000108 -0.000831 -0.001487 0.001082 -0.096604 378 CL22 S -0.000279 0.001042 0.001849 -0.001457 0.116745 379 CL22 S -0.000219 0.005031 0.008157 -0.005013 0.509820 380 CL22 X -0.000466 0.000729 0.000832 -0.000507 0.042113 381 CL22 Y 0.000049 -0.000817 -0.001691 0.001274 -0.096983 382 CL22 Z 0.037155 -0.037651 -0.022015 -0.001060 0.000297 383 CL22 X -0.000074 0.000118 0.000133 -0.000079 0.006811 384 CL22 Y 0.000011 -0.000127 -0.000272 0.000214 -0.015761 385 CL22 Z 0.006324 -0.006506 -0.003846 -0.000156 0.000052 386 CL22 X 0.000472 -0.000756 -0.000849 0.000501 -0.044228 387 CL22 Y -0.000065 0.000805 0.001742 -0.001379 0.102369 388 CL22 Z -0.040853 0.042527 0.025272 0.001023 -0.000345 389 CL22 X 0.001022 -0.001528 -0.001803 0.001159 -0.083793 390 CL22 Y -0.000067 0.001919 0.003525 -0.002283 0.186964 391 CL22 Z -0.063204 0.060958 0.034155 0.002853 -0.000457 392 CL22 X 0.001398 -0.002574 -0.003851 0.002198 -0.190463 393 CL22 Y 0.000015 0.003411 0.006806 -0.005279 0.481093 394 CL22 Z -0.100092 0.115334 0.075646 -0.002469 -0.001254 395 CL22 XX 0.000063 -0.000287 -0.000252 0.000075 -0.003224 396 CL22 YY -0.000161 -0.000346 -0.001054 0.000917 -0.086311 397 CL22 ZZ -0.000036 0.000032 0.000163 -0.000263 0.005236 398 CL22 XY -0.000233 0.000470 0.000680 -0.000418 0.042271 399 CL22 XZ -0.007511 0.013328 0.013347 -0.006488 -0.000186 400 CL22 YZ 0.025109 -0.030311 -0.018156 -0.002436 0.000252 401 CL23 S 0.000022 0.000091 -0.000132 -0.000054 -0.007158 402 CL23 S 0.000064 0.000263 -0.000379 -0.000156 -0.020477 403 CL23 S -0.000146 -0.000545 0.000775 0.000333 0.041456 404 CL23 S -0.000212 -0.001190 0.001798 0.000649 0.100163 405 CL23 S 0.000482 0.001599 -0.002201 -0.001122 -0.121087 406 CL23 S 0.000007 0.006251 -0.010629 -0.001797 -0.528386 407 CL23 X -0.000493 -0.000940 0.000994 0.000355 0.043690 408 CL23 Y 0.000255 0.001297 -0.001936 -0.000804 -0.100487 409 CL23 Z 0.037337 0.037905 -0.021400 0.001246 0.000286 410 CL23 X -0.000080 -0.000155 0.000155 0.000052 0.007066 411 CL23 Y 0.000047 0.000205 -0.000305 -0.000141 -0.016332 412 CL23 Z 0.006356 0.006550 -0.003740 0.000188 0.000051 413 CL23 X 0.000507 0.000996 -0.000993 -0.000334 -0.045890 414 CL23 Y -0.000295 -0.001301 0.001950 0.000922 0.106082 415 CL23 Z -0.041057 -0.042819 0.024576 -0.001235 -0.000342 416 CL23 X 0.001005 0.001840 -0.002262 -0.000879 -0.086912 417 CL23 Y -0.000317 -0.002861 0.004297 0.001166 0.193649 418 CL23 Z -0.063505 -0.061349 0.033154 -0.003151 -0.000413 419 CL23 X 0.000664 0.003006 -0.004364 -0.001192 -0.197536 420 CL23 Y -0.000599 -0.004920 0.008055 0.002739 0.498784 421 CL23 Z -0.100596 -0.116178 0.073760 0.001842 -0.000965 422 CL23 XX 0.000040 -0.000183 0.000273 0.000020 0.003356 423 CL23 YY 0.000101 -0.000536 0.001165 0.000442 0.089471 424 CL23 ZZ -0.000017 -0.000033 -0.000032 -0.000268 -0.005460 425 CL23 XY 0.000238 0.000620 -0.000775 -0.000257 -0.043854 426 CL23 XZ 0.007586 0.013527 -0.013175 -0.006367 0.000137 427 CL23 YZ -0.025234 -0.030503 0.017617 -0.002595 -0.000236 428 H 24 S -0.000062 0.000294 0.000486 -0.000196 0.006888 429 H 24 S 0.000446 0.000439 0.001194 -0.000854 0.018252 430 H 24 S 0.001262 0.001121 0.004938 -0.005028 0.184431 431 H 24 X -0.000077 0.000065 0.000024 0.000053 -0.000952 432 H 24 Y -0.000028 0.000035 0.000091 -0.000072 0.004773 433 H 24 Z 0.008733 -0.013027 -0.005903 -0.005272 -0.000026 434 H 25 S -0.000139 0.000140 -0.000429 -0.000227 -0.007163 435 H 25 S 0.000534 0.000017 -0.000225 -0.000937 -0.019061 436 H 25 S 0.000807 -0.000593 0.001107 0.000285 -0.194356 437 H 25 X -0.000081 -0.000101 0.000015 -0.000071 -0.001010 438 H 25 Y 0.000058 -0.000046 0.000105 0.000021 0.005015 439 H 25 Z 0.008774 0.013075 -0.005631 0.005316 0.000042 440 H 26 S 0.000018 0.000295 0.000502 -0.000393 0.023636 441 H 26 S -0.000172 0.000432 0.001486 -0.001424 0.049985 442 H 26 S 0.000409 0.001200 0.005061 -0.005022 0.377267 443 H 26 X 0.000046 -0.000060 -0.000090 0.000099 0.011893 444 H 26 Y 0.000005 -0.000003 -0.000073 0.000097 -0.002831 445 H 26 Z -0.002192 0.008924 0.013278 -0.011035 -0.000116 446 H 27 S 0.000156 0.000995 -0.001434 -0.000925 -0.024382 447 H 27 S 0.001671 0.001823 -0.002388 -0.002461 -0.051659 448 H 27 S 0.002840 0.004145 -0.005760 -0.004178 -0.390988 449 H 27 X 0.000127 0.000067 -0.000061 -0.000170 0.012331 450 H 27 Y 0.000009 0.000013 -0.000100 -0.000093 -0.002946 451 H 27 Z -0.002245 -0.009149 0.013238 0.010925 -0.000020 452 H 28 S -0.000253 0.000373 0.000395 -0.000056 0.018316 453 H 28 S -0.001003 0.001156 0.000480 0.000479 0.036084 454 H 28 S -0.001339 0.003219 0.004702 -0.002352 0.383351 455 H 28 X 0.000101 0.000018 0.000223 -0.000227 0.005846 456 H 28 Y 0.000050 0.000034 0.000147 -0.000140 0.009556 457 H 28 Z -0.009939 0.003362 -0.007693 0.013457 0.000320 458 H 29 S -0.000318 0.000219 -0.000840 -0.000834 -0.019098 459 H 29 S -0.001822 0.001157 -0.004062 -0.003136 -0.037327 460 H 29 S -0.002916 0.003309 -0.009676 -0.006018 -0.398918 461 H 29 X 0.000025 -0.000017 0.000155 0.000189 0.006092 462 H 29 Y -0.000075 -0.000047 0.000012 -0.000019 0.009961 463 H 29 Z -0.009912 -0.003173 -0.007862 -0.013371 0.000239 464 O 30 S 0.000005 -0.000029 0.000142 0.000027 0.003636 465 O 30 S 0.000016 -0.000049 0.000238 0.000043 0.006251 466 O 30 X 0.000469 -0.000471 0.000040 0.000683 -0.007018 467 O 30 Y -0.000328 -0.000134 -0.000062 -0.000101 -0.006034 468 O 30 Z 0.067324 0.004022 0.005067 0.043392 0.001090 469 O 30 S 0.000059 0.000183 -0.000793 -0.000163 -0.018225 470 O 30 X 0.000680 -0.000659 0.000084 0.000986 -0.009349 471 O 30 Y -0.000408 -0.000217 -0.000071 -0.000166 -0.008345 472 O 30 Z 0.090757 0.005194 0.008747 0.058659 0.001387 473 O 30 S -0.001271 0.000012 -0.001166 -0.000458 -0.064421 474 O 30 X 0.000619 -0.000631 -0.000021 0.001305 -0.021109 475 O 30 Y -0.001022 -0.000023 -0.000029 -0.000388 -0.019201 476 O 30 Z 0.138206 0.010958 0.005387 0.096932 0.002759 477 O 30 XX 0.000015 -0.000004 0.000064 0.000023 0.001703 478 O 30 YY 0.000052 -0.000007 -0.000014 -0.000009 -0.000045 479 O 30 ZZ 0.000028 0.000013 -0.000016 -0.000042 0.000886 480 O 30 XY -0.000023 0.000001 0.000070 0.000020 0.001219 481 O 30 XZ -0.001210 0.000186 -0.000321 0.000969 -0.000011 482 O 30 YZ -0.001835 -0.000112 0.000230 -0.001935 -0.000093 91 92 93 94 95 0.0219 0.0429 0.0471 0.0473 0.0673 A A A A A 1 O 1 S -0.000999 0.000186 0.001979 0.006631 0.011562 2 O 1 S -0.001740 0.000313 0.003522 0.011387 0.019974 3 O 1 X -0.018410 -0.000709 -0.001925 -0.017425 -0.022164 4 O 1 Y -0.005746 0.000324 -0.010471 -0.001445 0.003422 5 O 1 Z 0.001222 -0.095010 -0.000913 0.000905 0.000540 6 O 1 S 0.004909 -0.001022 -0.009380 -0.034047 -0.057383 7 O 1 X -0.026436 -0.000922 -0.001315 -0.019738 -0.026451 8 O 1 Y -0.007964 0.000406 -0.015132 -0.001063 0.005034 9 O 1 Z 0.001651 -0.125693 -0.001231 0.001094 0.000636 10 O 1 S 0.013556 -0.002032 -0.022468 -0.079041 -0.197305 11 O 1 X -0.036866 -0.001654 0.008826 -0.048419 -0.056961 12 O 1 Y -0.010146 0.001470 -0.013429 0.008663 0.039436 13 O 1 Z 0.002740 -0.229816 -0.002255 0.002536 0.001541 14 O 1 XX -0.000348 -0.000016 0.001397 0.002387 0.005473 15 O 1 YY 0.000006 -0.000072 0.000925 0.000757 0.001354 16 O 1 ZZ -0.000625 0.000122 0.000458 0.001230 0.002478 17 O 1 XY -0.000594 -0.000026 0.001176 0.002310 0.003178 18 O 1 XZ -0.000003 -0.001112 -0.000018 0.000000 -0.000025 19 O 1 YZ 0.000063 -0.006364 -0.000075 0.000045 0.000012 20 N 2 S 0.004075 0.000068 0.008295 0.016237 0.031299 21 N 2 S 0.006587 0.000148 0.014367 0.027715 0.052605 22 N 2 X -0.019667 0.000124 0.017169 0.031558 0.031070 23 N 2 Y 0.000984 -0.001119 -0.020116 -0.034893 -0.022464 24 N 2 Z -0.000883 0.038091 0.000131 -0.001040 -0.001031 25 N 2 S -0.025085 0.000309 -0.034505 -0.073937 -0.159353 26 N 2 X -0.026447 0.000193 0.021482 0.037071 0.030375 27 N 2 Y 0.000593 -0.001520 -0.023563 -0.039984 -0.023482 28 N 2 Z -0.001144 0.047648 0.000119 -0.001393 -0.001499 29 N 2 S -0.001529 -0.009423 -0.223916 -0.371800 -0.471008 30 N 2 X -0.041841 -0.001184 -0.005065 0.095911 0.204506 31 N 2 Y -0.009797 -0.002043 -0.109753 -0.193738 -0.112940 32 N 2 Z -0.002877 0.123960 0.000630 -0.003635 -0.003305 33 N 2 XX 0.002348 0.000218 -0.000139 -0.000396 0.006352 34 N 2 YY -0.002004 0.000156 0.006145 0.009508 0.009022 35 N 2 ZZ -0.002329 0.000170 0.003877 0.004098 -0.001859 36 N 2 XY -0.004252 0.000102 -0.002865 -0.004613 0.002638 37 N 2 XZ 0.000167 -0.000169 0.000020 0.000007 -0.000113 38 N 2 YZ 0.000040 0.006311 0.000074 -0.000083 -0.000042 39 N 3 S 0.003857 -0.000198 0.015534 -0.009472 -0.031944 40 N 3 S 0.006228 -0.000298 0.026692 -0.016057 -0.053705 41 N 3 X 0.019159 0.000671 -0.031141 0.017850 0.031822 42 N 3 Y -0.001320 -0.001183 0.035434 -0.019152 -0.023820 43 N 3 Z 0.000750 0.038145 0.001172 -0.000678 -0.000847 44 N 3 S -0.023844 0.001560 -0.067934 0.044864 0.162351 45 N 3 X 0.025706 0.000667 -0.037754 0.020314 0.031098 46 N 3 Y -0.001021 -0.001430 0.041071 -0.021687 -0.025242 47 N 3 Z 0.000985 0.047673 0.001689 -0.000872 -0.001129 48 N 3 S -0.000091 -0.005596 -0.384737 0.198727 0.483904 49 N 3 X 0.041520 0.003894 -0.045391 0.084011 0.207960 50 N 3 Y 0.007601 -0.006730 0.194719 -0.107324 -0.117135 51 N 3 Z 0.002389 0.124361 0.002568 -0.002417 -0.003126 52 N 3 XX 0.002266 0.000189 -0.000333 0.000259 -0.006457 53 N 3 YY -0.001958 -0.000092 0.010203 -0.004859 -0.009324 54 N 3 ZZ -0.002270 0.000349 0.005443 -0.001439 0.001743 55 N 3 XY -0.004059 -0.000060 -0.004881 0.002433 -0.002547 56 N 3 XZ 0.000235 0.000165 0.000124 -0.000057 0.000105 57 N 3 YZ 0.000098 -0.006335 -0.000052 0.000038 0.000027 58 C 4 S 0.000789 -0.000180 -0.003170 -0.002088 -0.006335 59 C 4 S 0.001426 -0.000297 -0.005648 -0.003346 -0.009736 60 C 4 X 0.004990 -0.000501 0.004855 0.010681 0.006382 61 C 4 Y -0.007176 -0.000440 0.001036 0.011279 0.043800 62 C 4 Z -0.000117 -0.058447 -0.000739 0.000570 0.000193 63 C 4 S -0.004524 0.001316 0.009785 0.009878 0.040702 64 C 4 X 0.008894 -0.000921 0.007706 0.019577 0.009077 65 C 4 Y -0.013595 -0.000694 0.008810 0.025992 0.076515 66 C 4 Z -0.000273 -0.090369 -0.001235 0.000774 0.000212 67 C 4 S -0.029365 -0.010373 -0.035859 0.185457 0.157652 68 C 4 X -0.006103 0.001988 0.073732 -0.182654 -0.226041 69 C 4 Y -0.030937 0.005282 -0.211131 -0.174153 0.053397 70 C 4 Z 0.000543 -0.160830 -0.002235 0.004416 0.003067 71 C 4 XX -0.000619 -0.000018 -0.004343 0.010399 0.022440 72 C 4 YY 0.002343 0.000500 -0.005284 -0.009408 -0.014165 73 C 4 ZZ -0.000546 -0.000356 0.002239 0.001537 0.004437 74 C 4 XY -0.002478 0.000235 0.005281 0.003436 -0.015363 75 C 4 XZ -0.000044 0.024719 0.000320 -0.000364 -0.000342 76 C 4 YZ -0.000181 -0.006266 -0.000090 0.000049 0.000173 77 C 5 S 0.000836 0.000591 -0.003768 0.000107 0.006472 78 C 5 S 0.001499 0.000933 -0.006520 -0.000127 0.009984 79 C 5 X -0.004915 0.000073 -0.009732 0.006495 0.006824 80 C 5 Y 0.006798 -0.000823 -0.006721 0.009048 0.044269 81 C 5 Z 0.000655 -0.058614 -0.000412 0.000208 -0.000083 82 C 5 S -0.004687 -0.003696 0.013389 -0.003238 -0.041050 83 C 5 X -0.008687 -0.000323 -0.016789 0.012583 0.009680 84 C 5 Y 0.012926 -0.001269 -0.021002 0.017481 0.077727 85 C 5 Z 0.001063 -0.090619 -0.000564 0.000275 -0.000252 86 C 5 S -0.033141 0.001089 0.064876 -0.176810 -0.160140 87 C 5 X 0.000279 0.011115 0.031188 -0.194983 -0.225020 88 C 5 Y 0.028264 -0.011419 0.270988 -0.037870 0.049339 89 C 5 Z 0.000984 -0.161584 -0.001851 0.002730 0.002873 90 C 5 XX -0.000558 -0.000483 0.001742 -0.011146 -0.022274 91 C 5 YY 0.002264 -0.000411 -0.009413 0.005232 0.014426 92 C 5 ZZ -0.000543 0.000369 0.002714 -0.000124 -0.004524 93 C 5 XY -0.002544 -0.000121 0.006334 -0.000150 0.015163 94 C 5 XZ 0.000205 -0.024692 -0.000294 0.000423 0.000390 95 C 5 YZ -0.000273 0.006274 -0.000019 -0.000024 -0.000187 96 C 6 S 0.001720 -0.000341 0.007451 0.009934 -0.004109 97 C 6 S 0.002341 -0.000590 0.011958 0.015770 -0.006773 98 C 6 X -0.018129 0.000385 -0.002911 -0.014193 0.011656 99 C 6 Y -0.000654 -0.000349 -0.008264 -0.021731 0.005118 100 C 6 Z -0.000512 -0.069510 -0.000722 0.000600 0.001186 101 C 6 S -0.008923 0.001086 -0.042165 -0.065544 0.016051 102 C 6 X -0.028044 -0.000073 -0.009589 -0.015170 0.024149 103 C 6 Y 0.000240 -0.000752 -0.017572 -0.030816 0.007111 104 C 6 Z -0.000738 -0.104430 -0.001224 0.000884 0.001785 105 C 6 S -0.036775 0.017459 0.060242 0.232793 0.033194 106 C 6 X -0.100313 0.021478 0.320642 0.036856 -0.116601 107 C 6 Y 0.001273 0.004573 0.288026 0.253995 -0.011093 108 C 6 Z -0.002046 -0.204652 0.000903 0.004282 0.003651 109 C 6 XX -0.008214 -0.000563 -0.006923 -0.004934 0.012036 110 C 6 YY 0.001158 0.000158 0.005889 0.003279 -0.013353 111 C 6 ZZ 0.000674 -0.000078 -0.002062 -0.006399 -0.001146 112 C 6 XY -0.024390 0.000071 -0.006353 -0.009998 0.002416 113 C 6 XZ -0.000379 -0.013040 -0.000144 0.000062 0.000013 114 C 6 YZ 0.000140 -0.019927 -0.000183 0.000191 0.000028 115 C 7 S 0.001686 0.000344 0.011577 -0.004557 0.004136 116 C 7 S 0.002304 0.000543 0.018485 -0.007164 0.006817 117 C 7 X 0.017392 -0.000078 0.010000 -0.010606 0.012315 118 C 7 Y 0.000273 -0.001438 0.018415 -0.014126 0.005100 119 C 7 Z 0.001539 -0.069543 -0.000602 0.000539 0.001199 120 C 7 S -0.008717 -0.001317 -0.070469 0.033760 -0.016228 121 C 7 X 0.026894 -0.000239 0.016316 -0.007979 0.024900 122 C 7 Y -0.000766 -0.002050 0.031154 -0.016985 0.006775 123 C 7 Z 0.002298 -0.104485 -0.000557 0.000908 0.001810 124 C 7 S -0.034760 -0.034377 0.173069 -0.166835 -0.029307 125 C 7 X 0.098142 0.000247 -0.294502 -0.136089 -0.106568 126 C 7 Y -0.001262 0.002700 -0.380457 0.066003 -0.006474 127 C 7 Z 0.004664 -0.205011 -0.006162 0.000675 0.003604 128 C 7 XX -0.007853 -0.000067 -0.008532 0.000574 -0.011997 129 C 7 YY 0.001093 -0.000420 0.006763 0.000307 0.013350 130 C 7 ZZ 0.000637 0.000315 -0.005151 0.004384 0.001105 131 C 7 XY -0.023451 -0.000230 -0.010700 0.005222 -0.002495 132 C 7 XZ -0.000582 0.013105 -0.000068 -0.000048 0.000002 133 C 7 YZ -0.000101 0.019986 0.000188 -0.000164 -0.000143 134 C 8 S -0.009755 -0.000040 -0.001903 -0.000473 0.000275 135 C 8 S -0.016287 -0.000046 -0.002631 -0.000188 0.000289 136 C 8 X 0.001849 -0.000273 0.005999 0.002667 -0.031733 137 C 8 Y -0.021872 0.000266 -0.014998 -0.017158 0.024206 138 C 8 Z 0.001691 -0.042626 -0.000437 0.000397 -0.000520 139 C 8 S 0.049289 0.000689 0.022973 0.012732 -0.008185 140 C 8 X -0.000628 -0.000815 0.014809 0.018531 -0.043755 141 C 8 Y -0.031475 0.000541 -0.015978 -0.012117 0.037040 142 C 8 Z 0.002543 -0.074098 -0.000812 0.000731 -0.000726 143 C 8 S 0.125165 -0.007320 -0.431977 -0.716804 -0.407773 144 C 8 X 0.035910 -0.010435 -0.372492 -0.439633 -0.088006 145 C 8 Y -0.052028 -0.002387 -0.064636 -0.062261 -0.055809 146 C 8 Z 0.005940 -0.112686 -0.002165 0.000072 -0.002212 147 C 8 XX -0.012182 0.000053 0.006602 0.009201 -0.014409 148 C 8 YY 0.005650 -0.000022 -0.004855 -0.007401 0.009416 149 C 8 ZZ 0.002527 0.000326 0.007075 0.007367 0.001163 150 C 8 XY 0.007466 -0.000085 0.005041 0.011343 -0.003385 151 C 8 XZ -0.000098 -0.005656 -0.000034 0.000130 0.000166 152 C 8 YZ -0.000055 0.021054 0.000168 -0.000270 -0.000127 153 C 9 S -0.009399 0.000116 -0.001888 -0.000581 -0.000249 154 C 9 S -0.015694 0.000130 -0.002370 -0.001197 -0.000245 155 C 9 X -0.001728 0.000204 -0.006536 -0.000920 -0.032104 156 C 9 Y 0.020984 0.000135 0.021816 -0.006747 0.024441 157 C 9 Z -0.001862 -0.042711 -0.001216 0.000702 -0.000461 158 C 9 S 0.047544 -0.001685 0.026401 0.001110 0.007948 159 C 9 X 0.000780 -0.000111 -0.022328 0.007945 -0.044253 160 C 9 Y 0.030290 0.000229 0.020056 -0.001935 0.037442 161 C 9 Z -0.002738 -0.074231 -0.001887 0.001166 -0.000689 162 C 9 S 0.122777 0.025603 -0.746270 0.384703 0.420808 163 C 9 X -0.036200 0.001211 0.548672 -0.179708 -0.095579 164 C 9 Y 0.048378 0.008558 0.087621 -0.019605 -0.061364 165 C 9 Z -0.006349 -0.113175 0.000529 0.000910 -0.002523 166 C 9 XX -0.011752 -0.000361 0.010497 -0.004379 0.014598 167 C 9 YY 0.005484 -0.000158 -0.008055 0.003751 -0.009479 168 C 9 ZZ 0.002422 -0.000327 0.009894 -0.002562 -0.001306 169 C 9 XY 0.007125 -0.000023 0.010287 -0.007036 0.003352 170 C 9 XZ -0.000199 0.005650 -0.000024 -0.000030 -0.000162 171 C 9 YZ 0.000175 -0.021134 -0.000230 0.000191 0.000161 172 C 10 S 0.006440 0.000277 0.002722 0.004818 -0.001225 173 C 10 S 0.010816 0.000448 0.004453 0.008250 -0.002155 174 C 10 X -0.025797 0.000808 0.008443 0.001245 -0.013440 175 C 10 Y -0.009063 -0.001241 -0.012535 -0.003249 0.017996 176 C 10 Z 0.000113 0.146824 0.001470 -0.001436 -0.000624 177 C 10 S -0.032053 -0.001822 -0.018177 -0.016545 0.011543 178 C 10 X -0.035176 0.001348 0.009826 0.007528 -0.016708 179 C 10 Y -0.009687 -0.001748 -0.026867 0.004386 0.039443 180 C 10 Z 0.000053 0.241424 0.002588 -0.002359 -0.001081 181 C 10 S -0.114821 0.011918 0.138438 -0.044586 -0.050483 182 C 10 X -0.061190 0.003096 0.260786 0.105231 -0.088801 183 C 10 Y -0.023246 -0.000229 0.049683 -0.022826 0.109116 184 C 10 Z 0.000794 0.377353 0.001817 -0.005123 -0.001374 185 C 10 XX 0.002178 0.000519 0.001440 -0.000065 -0.014006 186 C 10 YY 0.005413 -0.000522 -0.000394 0.006025 0.010412 187 C 10 ZZ -0.003160 -0.000126 -0.000990 -0.000038 0.000219 188 C 10 XY 0.001457 0.000030 -0.002869 0.001050 0.002796 189 C 10 XZ -0.000105 -0.000089 0.000009 0.000056 0.000255 190 C 10 YZ 0.000055 0.007566 0.000101 -0.000086 0.000003 191 C 11 S 0.006109 -0.000672 0.004846 -0.002672 0.001102 192 C 11 S 0.010262 -0.001190 0.008122 -0.004684 0.001970 193 C 11 X 0.024908 0.000924 -0.007850 -0.003394 -0.012925 194 C 11 Y 0.008573 -0.000716 0.012405 0.003830 0.017554 195 C 11 Z -0.001673 0.146974 0.001541 -0.001308 -0.000601 196 C 11 S -0.030339 0.001584 -0.024192 0.004556 -0.010555 197 C 11 X 0.033928 0.001671 -0.012365 0.001229 -0.016152 198 C 11 Y 0.009139 -0.000592 0.020631 0.017882 0.038415 199 C 11 Z -0.002645 0.241658 0.002311 -0.002327 -0.001167 200 C 11 S -0.111709 0.031276 0.096892 0.109931 0.045620 201 C 11 X 0.059586 0.002981 -0.278357 -0.046894 -0.080648 202 C 11 Y 0.024467 -0.009017 -0.030212 -0.045179 0.111571 203 C 11 Z -0.004337 0.377778 0.005046 -0.003254 -0.001954 204 C 11 XX 0.002054 -0.000893 0.001221 0.000804 0.014142 205 C 11 YY 0.005242 -0.000503 0.002817 -0.005344 -0.010354 206 C 11 ZZ -0.003000 0.000074 -0.000874 -0.000478 -0.000151 207 C 11 XY 0.001336 0.000035 -0.001879 -0.002412 -0.002605 208 C 11 XZ -0.000094 0.000071 0.000132 -0.000073 -0.000220 209 C 11 YZ 0.000129 -0.007551 -0.000067 0.000112 0.000045 210 C 12 S -0.033328 0.000584 -0.009001 -0.014154 0.007680 211 C 12 S -0.055192 0.000962 -0.014744 -0.023277 0.012954 212 C 12 X 0.040686 0.000338 0.012439 0.012678 -0.029794 213 C 12 Y -0.111178 0.000593 -0.042987 -0.063450 0.049778 214 C 12 Z -0.001048 0.015884 0.000053 -0.000445 -0.001292 215 C 12 S 0.152212 -0.002460 0.047540 0.069076 -0.029522 216 C 12 X 0.066440 0.000400 0.023713 0.027275 -0.048275 217 C 12 Y -0.186520 0.001389 -0.064233 -0.094994 0.071554 218 C 12 Z -0.001584 0.024256 0.000074 -0.000592 -0.001883 219 C 12 S 0.737164 -0.033192 -0.174099 0.054677 -0.174911 220 C 12 X 0.110739 0.008114 0.108246 0.047465 -0.156329 221 C 12 Y -0.382986 -0.009148 -0.435941 -0.513655 0.300288 222 C 12 Z -0.004055 0.046635 0.001057 -0.001985 -0.005655 223 C 12 XX 0.005286 -0.000221 0.000337 -0.003188 0.001935 224 C 12 YY -0.011697 -0.000047 -0.000098 0.002055 -0.000172 225 C 12 ZZ 0.002141 0.000441 0.003362 0.003952 0.000225 226 C 12 XY 0.005168 0.000120 0.003726 0.006005 -0.002673 227 C 12 XZ 0.000227 0.017714 0.000132 -0.000245 -0.000051 228 C 12 YZ 0.000245 -0.000973 0.000037 0.000099 0.000168 229 C 13 S -0.032133 -0.000431 -0.015146 0.007376 -0.008002 230 C 13 S -0.053217 -0.000763 -0.024859 0.012163 -0.013496 231 C 13 X -0.039167 0.000238 -0.017315 0.004285 -0.030317 232 C 13 Y 0.107070 0.001102 0.070163 -0.031630 0.051094 233 C 13 Z 0.001209 0.015808 0.000717 -0.000473 -0.001612 234 C 13 S 0.146754 0.000992 0.076944 -0.034077 0.030765 235 C 13 X -0.063972 -0.000267 -0.034641 0.010820 -0.049199 236 C 13 Y 0.179653 0.002316 0.105019 -0.047473 0.073548 237 C 13 Z 0.001884 0.024154 0.001207 -0.000782 -0.002362 238 C 13 S 0.712294 0.029620 -0.119361 -0.138197 0.191355 239 C 13 X -0.106681 0.005980 -0.117553 -0.016250 -0.158197 240 C 13 Y 0.368104 -0.011529 0.642057 -0.209495 0.303496 241 C 13 Z 0.005085 0.046272 0.000851 -0.001483 -0.007195 242 C 13 XX 0.005022 0.000188 -0.001406 0.002911 -0.002187 243 C 13 YY -0.011244 -0.000432 0.000979 -0.001785 0.000275 244 C 13 ZZ 0.002053 -0.000565 0.004930 -0.001606 -0.000223 245 C 13 XY 0.004930 -0.000191 0.006324 -0.003149 0.002653 246 C 13 XZ 0.000449 -0.017753 -0.000212 0.000207 -0.000018 247 C 13 YZ 0.000307 0.000975 0.000169 -0.000074 -0.000242 248 C 14 S -0.008461 0.000252 0.012391 0.021294 0.006200 249 C 14 S -0.014475 0.000403 0.021047 0.036208 0.009767 250 C 14 X -0.002021 -0.000605 0.015145 0.023830 -0.001538 251 C 14 Y 0.013202 -0.000016 -0.042155 -0.078565 -0.003156 252 C 14 Z -0.001039 0.079895 0.000768 -0.000710 0.000236 253 C 14 S 0.036068 -0.001640 -0.061178 -0.102850 -0.043721 254 C 14 X -0.001193 -0.000919 0.017077 0.029934 0.007464 255 C 14 Y 0.011949 0.000018 -0.040784 -0.069408 0.014043 256 C 14 Z -0.001343 0.111695 0.000914 -0.001204 0.000289 257 C 14 S 0.187691 0.008599 0.065977 -0.089764 0.066464 258 C 14 X -0.035920 -0.001209 0.130222 0.179136 -0.211061 259 C 14 Y 0.097169 -0.007541 -0.525232 -0.841981 -0.274000 260 C 14 Z -0.004267 0.290963 0.003750 -0.001229 0.000391 261 C 14 XX -0.002206 0.000155 -0.001035 -0.000048 0.013655 262 C 14 YY -0.008172 -0.000111 0.010324 0.016239 -0.016571 263 C 14 ZZ -0.000300 -0.000189 0.000936 0.002140 -0.005000 264 C 14 XY 0.004094 -0.000083 -0.008002 -0.016011 0.004267 265 C 14 XZ -0.000188 -0.009621 -0.000087 0.000073 0.000034 266 C 14 YZ -0.000196 0.008604 0.000054 -0.000168 0.000039 267 C 15 S -0.008230 -0.000485 0.021695 -0.011608 -0.006409 268 C 15 S -0.014074 -0.000818 0.036867 -0.019748 -0.010108 269 C 15 X 0.001980 -0.000495 -0.025371 0.012314 -0.001504 270 C 15 Y -0.012977 -0.001315 0.077016 -0.044691 -0.003545 271 C 15 Z 0.000342 0.080152 0.001187 -0.000897 0.000259 272 C 15 S 0.035165 0.002385 -0.106035 0.055454 0.045108 273 C 15 X 0.001179 -0.000260 -0.030234 0.016516 0.007524 274 C 15 Y -0.011744 -0.001061 0.071119 -0.037640 0.013929 275 C 15 Z 0.000367 0.112040 0.001754 -0.001280 0.000283 276 C 15 S 0.179941 0.003835 0.011816 0.108931 -0.072931 277 C 15 X 0.034690 0.002350 -0.205417 0.084062 -0.215246 278 C 15 Y -0.096696 -0.017051 0.889906 -0.441744 -0.286694 279 C 15 Z 0.001577 0.292359 0.002231 -0.002609 0.000663 280 C 15 XX -0.002117 -0.000450 -0.000972 -0.000479 -0.013932 281 C 15 YY -0.007896 -0.000256 0.017321 -0.008388 0.016849 282 C 15 ZZ -0.000286 0.000391 0.001882 -0.001305 0.005114 283 C 15 XY 0.004001 0.000348 -0.015222 0.009439 -0.004380 284 C 15 XZ -0.000386 0.009673 0.000022 -0.000057 -0.000034 285 C 15 YZ -0.000137 -0.008631 -0.000437 0.000270 -0.000059 286 C 16 S -0.003884 0.000003 0.005534 0.010946 -0.005374 287 C 16 S -0.007530 0.000000 0.009064 0.018120 -0.009347 288 C 16 X 0.041818 -0.001187 -0.003555 -0.014235 0.018678 289 C 16 Y 0.007648 -0.000436 -0.000106 -0.000456 -0.012605 290 C 16 Z 0.001844 0.047693 0.000401 -0.000579 0.001099 291 C 16 S 0.008839 -0.000244 -0.032446 -0.059348 0.018942 292 C 16 X 0.049508 -0.001840 -0.003755 -0.010022 0.010278 293 C 16 Y 0.014770 -0.000752 0.002522 0.006787 -0.012579 294 C 16 Z 0.002337 0.070577 0.000569 -0.000776 0.001303 295 C 16 S 0.185343 0.011740 0.252079 0.202353 0.265667 296 C 16 X 0.168163 -0.012402 -0.228651 -0.331318 0.110429 297 C 16 Y -0.008900 0.000354 0.030831 0.054934 -0.048814 298 C 16 Z 0.007503 0.164145 -0.001167 -0.005126 0.004834 299 C 16 XX -0.031197 -0.000078 -0.002370 0.000836 -0.000737 300 C 16 YY 0.015695 -0.000087 0.002784 0.002518 -0.004761 301 C 16 ZZ -0.002468 0.000087 -0.000664 -0.000505 -0.003254 302 C 16 XY 0.004024 0.000031 -0.005052 -0.010229 0.002562 303 C 16 XZ -0.000283 0.003184 0.000055 0.000066 0.000114 304 C 16 YZ 0.000129 -0.014102 -0.000158 0.000053 0.000080 305 C 17 S -0.003744 -0.000195 0.010456 -0.006420 0.005610 306 C 17 S -0.007259 -0.000329 0.017220 -0.010676 0.009755 307 C 17 X -0.040209 -0.002242 0.010419 -0.010196 0.019396 308 C 17 Y -0.007530 0.000143 0.000297 -0.000310 -0.013158 309 C 17 Z -0.002627 0.047927 0.000547 -0.000530 0.001932 310 C 17 S 0.008552 0.001332 -0.058876 0.033568 -0.019774 311 C 17 X -0.047594 -0.003090 0.008374 -0.006489 0.010550 312 C 17 Y -0.014404 0.000142 -0.005726 0.004466 -0.013162 313 C 17 Z -0.003342 0.070898 0.000647 -0.000618 0.002147 314 C 17 S 0.176978 -0.015771 0.321083 -0.040467 -0.280739 315 C 17 X -0.162733 -0.026468 0.369340 -0.162509 0.112464 316 C 17 Y 0.008134 0.006914 -0.055389 0.030800 -0.052035 317 C 17 Z -0.010838 0.165188 0.003958 -0.002958 0.010796 318 C 17 XX -0.030024 -0.000276 -0.001600 -0.001938 0.000917 319 C 17 YY 0.015080 0.000028 0.003685 -0.000687 0.004827 320 C 17 ZZ -0.002380 0.000243 -0.000872 0.000097 0.003370 321 C 17 XY 0.003916 0.000072 -0.009654 0.006046 -0.002631 322 C 17 XZ -0.000173 -0.003220 -0.000034 -0.000026 -0.000181 323 C 17 YZ 0.000091 0.014140 0.000163 -0.000116 0.000076 324 C 18 S -0.014188 -0.000107 0.003531 0.008257 -0.016161 325 C 18 S -0.024410 -0.000164 0.006887 0.015425 -0.027869 326 C 18 X 0.028901 0.000402 -0.019674 -0.042249 0.009682 327 C 18 Y 0.005068 -0.000135 -0.027664 -0.051331 0.048747 328 C 18 Z 0.000064 -0.077503 -0.000822 0.000333 -0.000420 329 C 18 S 0.058579 0.000818 0.002546 -0.008701 0.066281 330 C 18 X 0.029303 0.000719 -0.015770 -0.035785 -0.000238 331 C 18 Y -0.000839 -0.000045 -0.026215 -0.046945 0.047578 332 C 18 Z -0.000031 -0.104094 -0.001047 0.000612 -0.000801 333 C 18 S 0.374149 -0.009248 -0.548034 -0.868534 0.559459 334 C 18 X 0.122404 0.004754 0.046754 -0.012194 0.128255 335 C 18 Y 0.049650 0.004588 0.047863 0.006718 0.398045 336 C 18 Z 0.000556 -0.301958 -0.002869 0.001537 -0.000528 337 C 18 XX -0.002052 -0.000046 0.006544 0.010776 -0.011150 338 C 18 YY -0.014187 0.000128 0.004593 0.008765 -0.006644 339 C 18 ZZ -0.002460 0.000124 0.007487 0.012184 -0.003327 340 C 18 XY -0.015348 0.000250 0.011241 0.021475 -0.005821 341 C 18 XZ 0.000195 -0.007939 -0.000027 0.000143 -0.000037 342 C 18 YZ -0.000394 -0.001874 0.000111 0.000240 -0.000154 343 C 19 S -0.013682 -0.000469 0.007350 -0.005169 0.016592 344 C 19 S -0.023545 -0.000873 0.013969 -0.009502 0.028607 345 C 19 X -0.028031 -0.000493 0.038922 -0.025649 0.010263 346 C 19 Y -0.005141 -0.000857 0.050639 -0.029267 0.050137 347 C 19 Z 0.000980 -0.077838 -0.000347 0.000391 -0.001437 348 C 19 S 0.056428 0.000298 -0.002569 0.008766 -0.068136 349 C 19 X -0.028455 -0.000387 0.032254 -0.022218 0.000232 350 C 19 Y 0.000498 -0.000683 0.047233 -0.026368 0.048907 351 C 19 Z 0.001431 -0.104564 -0.000384 0.000507 -0.002128 352 C 19 S 0.362733 0.041982 -0.924417 0.452571 -0.571185 353 C 19 X -0.117927 0.006089 -0.033396 -0.034816 0.134626 354 C 19 Y -0.047785 0.010717 -0.043715 -0.019448 0.410759 355 C 19 Z 0.004041 -0.303245 -0.008127 0.004407 -0.006168 356 C 19 XX -0.001984 -0.000658 0.011178 -0.005706 0.011380 357 C 19 YY -0.013691 -0.000879 0.008462 -0.005021 0.006832 358 C 19 ZZ -0.002416 -0.000203 0.012741 -0.006434 0.003396 359 C 19 XY -0.014894 -0.000622 0.020825 -0.012372 0.005921 360 C 19 XZ 0.000144 0.007937 0.000179 -0.000135 0.000071 361 C 19 YZ -0.000490 0.001872 0.000066 -0.000070 0.000359 362 H 20 S 0.010291 0.000231 0.012896 0.022665 0.025352 363 H 20 S 0.026946 -0.000110 0.019323 0.051063 0.033858 364 H 20 S -0.008942 0.004736 0.318580 0.575940 0.723079 365 H 20 X -0.001659 0.000049 0.000638 0.002139 -0.003225 366 H 20 Y -0.002009 0.000082 0.009193 0.015322 0.016544 367 H 20 Z -0.000129 0.003966 0.000106 0.000019 0.000116 368 H 21 S 0.009796 -0.000540 0.022928 -0.012581 -0.026277 369 H 21 S 0.025480 -0.001317 0.043173 -0.033345 -0.034685 370 H 21 S -0.012934 -0.010978 0.571974 -0.322695 -0.744237 371 H 21 X 0.001533 0.000056 -0.001662 0.001486 -0.003361 372 H 21 Y 0.002003 0.000307 -0.015829 0.008206 0.017013 373 H 21 Z 0.000137 0.003963 0.000081 -0.000047 0.000102 374 CL22 S -0.007129 0.000038 -0.003045 -0.004236 0.003745 375 CL22 S -0.020399 0.000110 -0.008701 -0.012103 0.010725 376 CL22 S 0.041342 -0.000232 0.017489 0.024319 -0.021830 377 CL22 S 0.099543 -0.000481 0.043529 0.060618 -0.052148 378 CL22 S -0.121098 0.000783 -0.048386 -0.067264 0.063858 379 CL22 S -0.522567 0.000099 -0.291092 -0.390749 0.306976 380 CL22 X -0.044001 0.000151 -0.012875 -0.014282 0.015359 381 CL22 Y 0.098813 -0.000724 0.029961 0.045098 -0.030558 382 CL22 Z -0.000397 0.008895 0.000080 -0.000079 -0.000253 383 CL22 X -0.007113 0.000029 -0.002152 -0.002335 0.002554 384 CL22 Y 0.016092 -0.000135 0.004674 0.007115 -0.005106 385 CL22 Z -0.000067 0.001385 0.000013 -0.000011 -0.000049 386 CL22 X 0.046233 -0.000186 0.013994 0.015147 -0.016802 387 CL22 Y -0.104572 0.000892 -0.030228 -0.046151 0.033394 388 CL22 Z 0.000446 -0.009259 -0.000086 0.000076 0.000330 389 CL22 X 0.087747 -0.000099 0.025103 0.027694 -0.029457 390 CL22 Y -0.189083 0.000598 -0.068906 -0.099226 0.056175 391 CL22 Z 0.000701 -0.019803 -0.000157 0.000193 0.000218 392 CL22 X 0.193601 -0.001211 0.094249 0.134563 -0.093115 393 CL22 Y -0.497270 0.002844 -0.219582 -0.304979 0.274092 394 CL22 Z 0.001221 -0.010256 -0.000343 0.000188 0.001765 395 CL22 XX 0.003037 0.000234 0.008489 0.010185 -0.008286 396 CL22 YY 0.088905 -0.000764 0.032061 0.046571 -0.038007 397 CL22 ZZ -0.005935 0.000277 0.000395 0.000648 0.002606 398 CL22 XY -0.043332 0.000381 -0.015357 -0.024006 0.016883 399 CL22 XZ 0.000128 0.000381 0.000022 0.000027 0.000101 400 CL22 YZ -0.000337 0.008313 0.000079 -0.000150 -0.000430 401 CL23 S -0.006868 -0.000052 -0.004830 0.002018 -0.003831 402 CL23 S -0.019653 -0.000151 -0.013801 0.005765 -0.010972 403 CL23 S 0.039830 0.000322 0.027739 -0.011581 0.022326 404 CL23 S 0.095895 0.000633 0.069075 -0.028901 0.053397 405 CL23 S -0.116684 -0.001203 -0.076744 0.032024 -0.065241 406 CL23 S -0.503273 0.000637 -0.454023 0.180724 -0.314251 407 CL23 X 0.042409 0.000395 0.018568 -0.005473 0.015533 408 CL23 Y -0.095130 -0.000932 -0.049349 0.022797 -0.031421 409 CL23 Z 0.000224 0.008904 0.000044 -0.000033 -0.000379 410 CL23 X 0.006855 0.000061 0.003076 -0.000869 0.002581 411 CL23 Y -0.015494 -0.000175 -0.007741 0.003624 -0.005249 412 CL23 Z 0.000040 0.001385 0.000006 -0.000003 -0.000071 413 CL23 X -0.044564 -0.000400 -0.019983 0.005624 -0.016976 414 CL23 Y 0.100685 0.001175 0.050134 -0.023555 0.034333 415 CL23 Z -0.000266 -0.009262 -0.000041 0.000026 0.000480 416 CL23 X -0.084567 -0.000834 -0.036122 0.010553 -0.029763 417 CL23 Y 0.181976 0.000637 0.111096 -0.048590 0.057702 418 CL23 Z -0.000349 -0.019864 -0.000143 0.000110 0.000387 419 CL23 X -0.186537 -0.000599 -0.151389 0.065453 -0.095385 420 CL23 Y 0.479056 0.003501 0.347959 -0.145073 0.281029 421 CL23 Z -0.000567 -0.010135 0.000869 -0.000186 0.002794 422 CL23 XX 0.002933 -0.000362 0.012597 -0.004231 0.008380 423 CL23 YY 0.085640 0.000941 0.051896 -0.022940 0.039136 424 CL23 ZZ -0.005739 -0.000384 0.000657 -0.000342 -0.002612 425 CL23 XY -0.041773 -0.000394 -0.025790 0.012459 -0.017428 426 CL23 XZ 0.000088 -0.000400 0.000051 -0.000012 -0.000205 427 CL23 YZ -0.000157 -0.008310 -0.000035 0.000079 0.000631 428 H 24 S -0.006209 -0.000073 0.006448 0.009645 -0.020171 429 H 24 S -0.015947 0.000009 0.036632 0.045551 -0.043472 430 H 24 S -0.232677 0.005701 0.679336 1.184611 0.160177 431 H 24 X 0.001685 -0.000113 -0.004906 -0.009119 -0.004511 432 H 24 Y -0.006033 0.000116 0.012891 0.023706 -0.000889 433 H 24 Z -0.000125 0.011229 0.000080 -0.000162 0.000038 434 H 25 S -0.006014 -0.000208 0.010573 -0.004822 0.020571 435 H 25 S -0.015571 -0.001994 0.055611 -0.019749 0.043922 436 H 25 S -0.227749 -0.021800 1.199309 -0.651393 -0.170141 437 H 25 X -0.001648 -0.000241 0.008914 -0.005159 -0.004653 438 H 25 Y 0.005886 0.000402 -0.023389 0.013402 -0.000837 439 H 25 Z 0.000037 0.011268 0.000229 -0.000158 0.000054 440 H 26 S -0.024797 0.000089 -0.000351 0.003981 0.006663 441 H 26 S -0.052303 0.001194 0.012180 0.019891 0.028548 442 H 26 S -0.403394 0.005143 0.155336 0.342681 -0.258729 443 H 26 X -0.012644 -0.000081 0.002401 0.007164 -0.007362 444 H 26 Y 0.003076 -0.000118 0.000038 -0.000398 -0.001778 445 H 26 Z -0.000034 0.006116 0.000086 0.000046 -0.000017 446 H 27 S -0.023770 -0.000574 0.001742 -0.003542 -0.006718 447 H 27 S -0.050234 -0.004840 0.020983 -0.010604 -0.029157 448 H 27 S -0.388612 -0.018410 0.312328 -0.210330 0.270089 449 H 27 X 0.012187 0.000007 -0.005789 0.004832 -0.007687 450 H 27 Y -0.002974 -0.000132 0.000158 -0.000348 -0.001830 451 H 27 Z 0.000034 0.006154 -0.000026 0.000056 -0.000023 452 H 28 S -0.019814 -0.000059 0.006730 0.013850 -0.005923 453 H 28 S -0.034777 -0.001044 -0.026785 -0.036837 -0.027700 454 H 28 S -0.412094 0.000914 0.282714 0.611570 -0.736578 455 H 28 X -0.006563 0.000137 0.007234 0.014186 -0.010632 456 H 28 Y -0.010575 0.000137 0.008587 0.016781 -0.008974 457 H 28 Z -0.000133 -0.009469 0.000052 0.000334 -0.000216 458 H 29 S -0.019215 -0.001083 0.013044 -0.008279 0.006055 459 H 29 S -0.033472 0.000329 -0.041801 0.017223 0.028439 460 H 29 S -0.398832 -0.014713 0.561951 -0.372184 0.758285 461 H 29 X 0.006356 0.000512 -0.013562 0.008259 -0.010929 462 H 29 Y 0.010247 0.000517 -0.016076 0.009757 -0.009212 463 H 29 Z 0.000192 -0.009490 -0.000112 0.000103 -0.000240 464 O 30 S -0.001125 -0.000004 0.005147 -0.004609 -0.011751 465 O 30 S -0.001958 -0.000010 0.008942 -0.007848 -0.020301 466 O 30 X 0.018726 -0.000802 0.010778 -0.013848 -0.022538 467 O 30 Y 0.005967 0.000097 0.009692 0.004255 0.002994 468 O 30 Z -0.000176 -0.094954 -0.001194 0.001065 0.000857 469 O 30 S 0.005544 -0.000008 -0.025782 0.024075 0.058348 470 O 30 X 0.026867 -0.000974 0.011483 -0.016166 -0.026879 471 O 30 Y 0.008279 0.000211 0.013468 0.007031 0.004421 472 O 30 Z -0.000268 -0.125626 -0.001554 0.001339 0.001065 473 O 30 S 0.015798 -0.000243 -0.060074 0.055580 0.199343 474 O 30 X 0.037740 -0.002302 0.017873 -0.045791 -0.057491 475 O 30 Y 0.010824 0.000179 0.007028 0.014418 0.039044 476 O 30 Z -0.000315 -0.229693 -0.002845 0.002979 0.002501 477 O 30 XX -0.000406 0.000027 0.002427 -0.001299 -0.005561 478 O 30 YY 0.000012 -0.000059 0.001179 -0.000153 -0.001386 479 O 30 ZZ -0.000658 0.000015 0.001024 -0.000807 -0.002514 480 O 30 XY -0.000641 -0.000016 0.002211 -0.001349 -0.003274 481 O 30 XZ -0.000021 0.001109 0.000009 -0.000005 0.000016 482 O 30 YZ 0.000003 0.006362 0.000041 -0.000040 0.000013 96 97 98 99 100 0.0708 0.0869 0.0944 0.1135 0.1136 A A A A A 1 O 1 S -0.005982 -0.008367 0.004752 -0.007855 0.005680 2 O 1 S -0.010402 -0.014541 0.008375 -0.013863 0.009976 3 O 1 X 0.008669 0.004899 -0.013650 0.002631 -0.002906 4 O 1 Y 0.011623 -0.009841 -0.014567 -0.005643 0.003743 5 O 1 Z -0.000175 -0.000149 0.000356 0.032271 0.043710 6 O 1 S 0.030360 0.040809 -0.021742 0.034963 -0.025836 7 O 1 X 0.008395 0.008803 -0.017734 0.006119 -0.005713 8 O 1 Y 0.017047 -0.011846 -0.021508 -0.004920 0.003178 9 O 1 Z -0.000135 -0.000245 0.000459 0.041544 0.056390 10 O 1 S 0.065119 0.173763 -0.104417 0.225762 -0.156692 11 O 1 X 0.012340 -0.002884 -0.016352 -0.022980 0.013138 12 O 1 Y 0.007397 -0.047335 0.003139 -0.066795 0.045530 13 O 1 Z -0.000660 -0.000064 0.000770 0.088923 0.119710 14 O 1 XX -0.002825 -0.004751 0.003353 -0.005094 0.003595 15 O 1 YY -0.001269 -0.001340 0.000627 -0.001662 0.001099 16 O 1 ZZ -0.001309 -0.001860 0.001697 -0.003267 0.001957 17 O 1 XY -0.003029 -0.002083 0.002005 -0.001072 0.000842 18 O 1 XZ 0.000005 0.000041 0.000011 0.001646 0.002169 19 O 1 YZ 0.000010 0.000002 0.000007 0.003148 0.004244 20 N 2 S -0.020130 -0.017876 0.017393 -0.009364 0.007476 21 N 2 S -0.034521 -0.029731 0.029670 -0.015221 0.012046 22 N 2 X -0.025265 -0.005603 0.006662 -0.011301 0.008786 23 N 2 Y 0.039683 -0.001209 -0.027663 0.004783 -0.004732 24 N 2 Z 0.000554 0.000674 0.000274 0.053280 0.071092 25 N 2 S 0.090839 0.097486 -0.081713 0.059501 -0.049460 26 N 2 X -0.022500 -0.005313 0.003391 -0.015018 0.011793 27 N 2 Y 0.050908 -0.003914 -0.036107 0.005941 -0.005442 28 N 2 Z 0.000768 0.001033 0.000168 0.062717 0.083125 29 N 2 S 0.458635 0.192532 -0.378925 -0.075944 0.088582 30 N 2 X -0.130060 -0.081380 0.048451 -0.125356 0.101313 31 N 2 Y 0.117700 0.043017 -0.083324 0.049792 -0.061806 32 N 2 Z 0.001978 0.002110 0.001334 0.208921 0.280310 33 N 2 XX -0.002918 -0.007334 0.006649 -0.001807 0.001367 34 N 2 YY -0.010907 -0.000822 0.005522 0.000657 -0.001036 35 N 2 ZZ -0.005122 0.005576 0.001509 0.005733 -0.005669 36 N 2 XY 0.001170 0.001539 -0.005307 0.003911 -0.002436 37 N 2 XZ 0.000005 0.000169 -0.000094 -0.000799 -0.001390 38 N 2 YZ -0.000025 0.000028 0.000221 0.011561 0.015621 39 N 3 S -0.019262 0.018273 0.017005 0.009781 -0.007210 40 N 3 S -0.033060 0.030404 0.029020 0.015774 -0.011799 41 N 3 X 0.024440 -0.005697 -0.006432 -0.011470 0.008747 42 N 3 Y -0.039266 -0.000525 0.027710 0.006335 -0.003254 43 N 3 Z -0.000331 0.000076 -0.000388 -0.053064 -0.071282 44 N 3 S 0.086433 -0.099401 -0.079639 -0.064366 0.044401 45 N 3 X 0.021736 -0.005318 -0.003167 -0.014952 0.012160 46 N 3 Y -0.050557 -0.003015 0.036260 0.007694 -0.003878 47 N 3 Z -0.000537 0.000226 -0.000274 -0.062207 -0.083530 48 N 3 S 0.444835 -0.200052 -0.373670 0.110889 -0.037903 49 N 3 X 0.124457 -0.082283 -0.046276 -0.135546 0.088465 50 N 3 Y -0.114921 0.045218 0.082077 0.072247 -0.035042 51 N 3 Z -0.000659 0.000233 -0.002347 -0.207769 -0.281374 52 N 3 XX -0.002723 0.007488 0.006508 0.001775 -0.001558 53 N 3 YY -0.010661 0.000921 0.005473 -0.001300 0.000151 54 N 3 ZZ -0.005167 -0.005570 0.001598 -0.007205 0.003721 55 N 3 XY 0.001285 -0.001650 -0.005291 -0.003690 0.002914 56 N 3 XZ -0.000012 -0.000191 -0.000084 -0.001181 -0.001154 57 N 3 YZ -0.000054 0.000069 0.000223 0.011633 0.015546 58 C 4 S 0.005290 -0.002359 -0.000793 -0.001865 0.001243 59 C 4 S 0.009497 -0.004702 -0.001779 -0.003517 0.002417 60 C 4 X -0.016934 0.000328 0.004488 -0.006940 0.002622 61 C 4 Y -0.017317 -0.027127 0.009766 -0.010213 0.007892 62 C 4 Z 0.000255 -0.000589 -0.001348 -0.097272 -0.130451 63 C 4 S -0.016225 0.007211 -0.008961 0.005947 -0.002775 64 C 4 X -0.023600 -0.000474 0.008252 -0.010462 0.003515 65 C 4 Y -0.042949 -0.039502 0.027740 -0.007328 0.005231 66 C 4 Z 0.000559 -0.000963 -0.002176 -0.150877 -0.202366 67 C 4 S -0.085972 -0.014553 0.087300 0.091631 -0.084034 68 C 4 X -0.014981 0.262126 0.030602 0.127579 -0.116413 69 C 4 Y 0.073688 -0.061406 -0.090272 -0.073411 0.022226 70 C 4 Z 0.000099 -0.004302 -0.005298 -0.375796 -0.501942 71 C 4 XX 0.005963 -0.022918 -0.001817 -0.015364 0.011413 72 C 4 YY 0.008980 0.010239 -0.007250 0.006997 -0.005006 73 C 4 ZZ -0.003514 -0.000141 0.000463 0.000828 -0.000442 74 C 4 XY -0.006005 0.013072 0.003621 0.003823 -0.003904 75 C 4 XZ 0.000003 0.000308 -0.000144 -0.010890 -0.015138 76 C 4 YZ 0.000047 -0.000186 -0.000088 -0.004462 -0.005809 77 C 5 S 0.005115 0.002351 -0.000821 0.001780 -0.001380 78 C 5 S 0.009227 0.004684 -0.001839 0.003444 -0.002549 79 C 5 X 0.016809 0.000303 -0.004471 -0.004773 0.005558 80 C 5 Y 0.015984 -0.027378 -0.009145 -0.009726 0.008535 81 C 5 Z -0.000481 0.000328 0.001320 0.097111 0.130273 82 C 5 S -0.015152 -0.007398 -0.008868 -0.004213 0.005478 83 C 5 X 0.023369 -0.000543 -0.008166 -0.006742 0.008512 84 C 5 Y 0.040628 -0.040157 -0.026776 -0.005704 0.007404 85 C 5 Z -0.000896 0.000484 0.002076 0.150564 0.202115 86 C 5 S -0.079096 0.015246 0.083922 -0.118159 0.046725 87 C 5 X 0.024226 0.261911 -0.038266 0.142501 -0.094499 88 C 5 Y -0.075022 -0.059282 0.090698 -0.044799 0.057530 89 C 5 Z -0.001009 -0.001524 0.005787 0.371959 0.504114 90 C 5 XX 0.006599 0.022896 -0.002302 0.015361 -0.011412 91 C 5 YY 0.008553 -0.010362 -0.006997 -0.006430 0.005873 92 C 5 ZZ -0.003395 0.000152 0.000461 -0.000617 0.000744 93 C 5 XY -0.006508 -0.012998 0.003908 -0.004421 0.003062 94 C 5 XZ -0.000123 -0.000435 -0.000149 -0.011523 -0.014831 95 C 5 YZ 0.000087 0.000199 -0.000079 -0.004198 -0.005942 96 C 6 S 0.002267 -0.004537 0.005207 0.001402 -0.001226 97 C 6 S 0.003849 -0.007715 0.008084 0.001066 -0.001029 98 C 6 X -0.025930 0.022810 -0.013555 0.001737 -0.001741 99 C 6 Y -0.001396 -0.018914 0.014589 0.003044 -0.002194 100 C 6 Z -0.000781 -0.000925 0.000825 0.012453 0.018438 101 C 6 S -0.010938 0.020107 -0.036643 -0.037742 0.029810 102 C 6 X -0.028874 0.022855 -0.018866 -0.007498 0.005396 103 C 6 Y 0.008509 -0.024358 0.007695 -0.008175 0.006145 104 C 6 Z -0.000957 -0.001463 0.001256 0.020852 0.030569 105 C 6 S 0.053331 0.118944 0.200276 0.819745 -0.612761 106 C 6 X -0.421068 0.044918 0.314102 0.608085 -0.492006 107 C 6 Y -0.188851 -0.129038 0.371579 0.556416 -0.396775 108 C 6 Z -0.005016 -0.003371 0.006294 0.063978 0.079769 109 C 6 XX 0.003751 -0.020009 0.004654 -0.014865 0.011618 110 C 6 YY -0.000666 0.015869 -0.008334 0.002734 -0.001377 111 C 6 ZZ -0.000981 0.000781 -0.003431 -0.007858 0.005572 112 C 6 XY -0.004692 0.007171 -0.004716 0.004420 -0.003725 113 C 6 XZ -0.000062 -0.000029 -0.000047 -0.007104 -0.009809 114 C 6 YZ -0.000076 0.000036 -0.000171 -0.013630 -0.018685 115 C 7 S 0.002166 0.004624 0.005115 -0.001792 0.000647 116 C 7 S 0.003681 0.007852 0.007927 -0.001602 0.000200 117 C 7 X 0.025614 0.023081 0.013134 0.002595 -0.000669 118 C 7 Y 0.001062 -0.019204 -0.014180 0.004079 -0.000845 119 C 7 Z 0.000696 -0.000972 -0.001000 -0.014223 -0.017815 120 C 7 S -0.010598 -0.020726 -0.036221 0.041372 -0.025102 121 C 7 X 0.028216 0.023254 0.018542 -0.006705 0.006768 122 C 7 Y -0.008957 -0.024534 -0.007166 -0.007330 0.007436 123 C 7 Z 0.000547 -0.001561 -0.001282 -0.023754 -0.029513 124 C 7 S 0.056867 -0.116965 0.199650 -0.821673 0.614256 125 C 7 X 0.422381 0.039256 -0.315313 0.648887 -0.453383 126 C 7 Y 0.186964 -0.134972 -0.367292 0.563848 -0.395015 127 C 7 Z 0.007381 -0.004058 -0.007754 -0.059726 -0.085212 128 C 7 XX 0.004121 0.020166 0.004242 0.015664 -0.010757 129 C 7 YY -0.001097 -0.016085 -0.008020 -0.001864 0.002528 130 C 7 ZZ -0.001026 -0.000839 -0.003407 0.007796 -0.005763 131 C 7 XY -0.004618 -0.007265 -0.004581 -0.004905 0.003229 132 C 7 XZ 0.000127 0.000026 -0.000114 -0.007131 -0.009730 133 C 7 YZ -0.000043 -0.000143 -0.000239 -0.013825 -0.018542 134 C 8 S 0.000752 -0.001243 0.000723 -0.000556 -0.000189 135 C 8 S 0.001307 -0.002368 0.001586 -0.000433 -0.000646 136 C 8 X 0.005171 0.040959 -0.027487 0.020581 -0.016913 137 C 8 Y -0.010524 -0.000021 -0.010340 -0.001111 0.001008 138 C 8 Z 0.000374 0.000706 -0.001218 -0.042164 -0.058372 139 C 8 S -0.007144 0.006316 0.007622 0.026758 -0.015522 140 C 8 X 0.004742 0.062617 -0.042691 0.032647 -0.025944 141 C 8 Y -0.015765 -0.002339 -0.011414 -0.002268 0.001895 142 C 8 Z 0.000587 0.001202 -0.002074 -0.066029 -0.091379 143 C 8 S 0.498404 0.182376 -0.660270 -0.902318 0.664965 144 C 8 X 0.294547 0.031618 -0.371499 -0.678857 0.529386 145 C 8 Y 0.166491 0.085587 -0.196017 0.007438 0.031737 146 C 8 Z 0.002606 0.001412 -0.004596 -0.185462 -0.252499 147 C 8 XX 0.006997 0.013379 -0.011324 0.006854 -0.005451 148 C 8 YY -0.001101 -0.018648 0.013938 -0.004858 0.004176 149 C 8 ZZ -0.005273 0.000781 0.005112 0.008476 -0.006090 150 C 8 XY 0.002753 -0.005153 0.005536 -0.007837 0.005739 151 C 8 XZ -0.000038 -0.000204 0.000056 -0.003425 -0.004315 152 C 8 YZ 0.000117 -0.000021 0.000101 0.007749 0.010551 153 C 9 S 0.000769 0.001258 0.000683 -0.000164 -0.000711 154 C 9 S 0.001333 0.002400 0.001511 -0.000715 -0.000795 155 C 9 X -0.004275 0.041715 0.026777 0.021955 -0.015760 156 C 9 Y 0.009798 0.000055 0.010327 -0.001014 0.000966 157 C 9 Z -0.000441 0.001041 0.001206 0.044117 0.057230 158 C 9 S -0.007355 -0.006192 0.007733 -0.021948 0.021524 159 C 9 X -0.003576 0.063802 0.041719 0.034232 -0.024869 160 C 9 Y 0.014653 -0.002338 0.011424 -0.002102 0.001926 161 C 9 Z -0.000751 0.001792 0.002133 0.068801 0.089713 162 C 9 S 0.484899 -0.193830 -0.653227 0.912758 -0.667268 163 C 9 X -0.289451 0.038422 0.368477 -0.712652 0.490691 164 C 9 Y -0.164976 0.089887 0.194800 -0.016932 0.001442 165 C 9 Z -0.004447 0.003026 0.006939 0.186483 0.253518 166 C 9 XX 0.006560 -0.013619 -0.011047 -0.007211 0.005043 167 C 9 YY -0.000782 0.018974 0.013567 0.005507 -0.003478 168 C 9 ZZ -0.005218 -0.000690 0.005088 -0.008271 0.006309 169 C 9 XY 0.002587 0.005303 0.005478 0.008103 -0.005629 170 C 9 XZ 0.000036 0.000149 -0.000044 -0.002936 -0.004597 171 C 9 YZ 0.000059 0.000026 0.000056 0.007839 0.010440 172 C 10 S -0.003502 0.003752 0.003841 0.000359 -0.000569 173 C 10 S -0.005086 0.005977 0.006244 0.000443 -0.000785 174 C 10 X -0.018605 0.020621 0.008554 0.011513 -0.008764 175 C 10 Y 0.014267 -0.019806 -0.010019 -0.011937 0.008678 176 C 10 Z 0.000418 0.000600 0.000507 0.060661 0.080973 177 C 10 S 0.032286 -0.021439 -0.025333 -0.007113 0.007752 178 C 10 X -0.021268 0.032174 0.013437 0.021932 -0.016787 179 C 10 Y 0.032539 -0.038928 -0.019216 -0.021776 0.016376 180 C 10 Z 0.000450 0.001011 0.000915 0.101816 0.135765 181 C 10 S -0.260245 -0.148221 0.188715 0.367804 -0.289490 182 C 10 X -0.266313 0.047979 0.212613 0.241924 -0.172181 183 C 10 Y -0.112252 -0.223785 -0.018949 -0.166740 0.121220 184 C 10 Z 0.002949 0.000994 -0.000253 0.177298 0.242759 185 C 10 XX 0.005010 0.014173 -0.006645 0.006711 -0.004436 186 C 10 YY 0.002949 -0.016118 0.006736 -0.008740 0.006793 187 C 10 ZZ 0.002781 0.000993 -0.001692 0.001353 -0.001257 188 C 10 XY 0.006379 -0.007297 -0.001402 -0.003326 0.002120 189 C 10 XZ -0.000114 -0.000203 0.000303 0.014872 0.020364 190 C 10 YZ -0.000062 -0.000031 0.000040 -0.004240 -0.005640 191 C 11 S -0.003584 -0.003673 0.003921 -0.000260 0.000617 192 C 11 S -0.005227 -0.005848 0.006371 -0.000198 0.000967 193 C 11 X 0.019006 0.020468 -0.008951 0.011985 -0.008109 194 C 11 Y -0.014874 -0.019645 0.010445 -0.011676 0.008883 195 C 11 Z 0.000118 0.000120 -0.000375 -0.059828 -0.080746 196 C 11 S 0.032813 0.020928 -0.025816 0.008191 -0.006091 197 C 11 X 0.021793 0.031924 -0.014070 0.022416 -0.016159 198 C 11 Y -0.033808 -0.038613 0.020084 -0.022142 0.015450 199 C 11 Z 0.000563 0.000266 -0.000874 -0.100145 -0.135597 200 C 11 S -0.259698 0.151619 0.186305 -0.403759 0.257010 201 C 11 X 0.268246 0.044029 -0.213116 0.246853 -0.168580 202 C 11 Y 0.107840 -0.223867 0.023678 -0.164592 0.118893 203 C 11 Z -0.000697 -0.000412 -0.000608 -0.176855 -0.240288 204 C 11 XX 0.004555 -0.014325 -0.006344 -0.005766 0.005743 205 C 11 YY 0.003276 0.016278 0.006394 0.009365 -0.006098 206 C 11 ZZ 0.002790 -0.001031 -0.001680 -0.001742 0.000697 207 C 11 XY 0.006458 0.007272 -0.001535 0.002969 -0.002511 208 C 11 XZ -0.000158 0.000330 0.000400 0.015182 0.020199 209 C 11 YZ -0.000075 -0.000045 -0.000026 -0.004238 -0.005656 210 C 12 S -0.012873 0.015091 -0.008856 0.001683 -0.001114 211 C 12 S -0.021689 0.025281 -0.014926 0.002743 -0.001805 212 C 12 X 0.016757 0.006965 0.003330 0.019618 -0.014684 213 C 12 Y -0.045424 0.005224 0.003525 -0.002046 0.001346 214 C 12 Z 0.000521 0.001418 -0.001214 -0.022234 -0.031879 215 C 12 S 0.048900 -0.075679 0.054016 0.008168 -0.007160 216 C 12 X 0.031035 0.005713 0.003617 0.023812 -0.017381 217 C 12 Y -0.066991 -0.000842 0.021250 0.010256 -0.007243 218 C 12 Z 0.000852 0.002046 -0.001894 -0.033861 -0.048047 219 C 12 S 0.686477 -0.189240 -0.485082 -1.176917 0.908217 220 C 12 X 0.030448 -0.034595 0.138319 0.251934 -0.210585 221 C 12 Y -0.096756 0.271508 -0.550440 -0.735664 0.548692 222 C 12 Z 0.000888 0.004954 -0.002828 -0.089997 -0.136146 223 C 12 XX -0.010734 0.017548 -0.011344 0.001353 -0.001009 224 C 12 YY 0.004027 -0.004754 0.000132 -0.005162 0.003976 225 C 12 ZZ -0.000169 -0.006458 0.008218 0.006868 -0.005268 226 C 12 XY 0.000334 0.002969 -0.000328 -0.000916 0.000888 227 C 12 XZ -0.000051 0.000356 -0.000278 0.001018 0.001407 228 C 12 YZ -0.000084 -0.000173 0.000136 0.002069 0.003184 229 C 13 S -0.012703 -0.015225 -0.008537 -0.001494 0.001423 230 C 13 S -0.021399 -0.025507 -0.014397 -0.002372 0.002385 231 C 13 X -0.015889 0.007100 -0.003449 0.019761 -0.014883 232 C 13 Y 0.044074 0.004861 -0.003701 -0.002187 0.001180 233 C 13 Z -0.000709 0.001567 0.001187 0.024442 0.030532 234 C 13 S 0.048386 0.076555 0.052336 -0.008531 0.006404 235 C 13 X -0.029605 0.005987 -0.003687 0.023842 -0.017939 236 C 13 Y 0.065064 -0.001683 -0.021361 0.009600 -0.008147 237 C 13 Z -0.001004 0.002482 0.002132 0.036394 0.046583 238 C 13 S 0.678726 0.180611 -0.486511 1.197963 -0.895365 239 C 13 X -0.027019 -0.036442 -0.137509 0.269837 -0.190903 240 C 13 Y 0.090743 0.279023 0.542593 -0.741874 0.546741 241 C 13 Z -0.002842 0.003749 0.000045 0.109471 0.122744 242 C 13 XX -0.010703 -0.017765 -0.011012 -0.001051 0.001418 243 C 13 YY 0.004020 0.004744 0.000011 0.005632 -0.003504 244 C 13 ZZ -0.000120 0.006613 0.008069 -0.006887 0.005282 245 C 13 XY 0.000209 -0.002974 -0.000247 0.001272 -0.000503 246 C 13 XZ -0.000197 -0.000366 -0.000265 0.000993 0.001328 247 C 13 YZ -0.000163 0.000114 0.000056 0.002582 0.002837 248 C 14 S -0.009415 0.014788 -0.009496 0.014272 -0.010663 249 C 14 S -0.015346 0.025906 -0.017582 0.023091 -0.017229 250 C 14 X -0.003182 0.023142 -0.025498 -0.003178 0.001897 251 C 14 Y 0.012966 -0.044914 0.038252 -0.016592 0.012806 252 C 14 Z 0.000006 -0.000418 0.000544 0.034579 0.047774 253 C 14 S 0.059959 -0.050558 0.007470 -0.095764 0.072500 254 C 14 X -0.004089 0.005736 -0.007806 -0.003549 0.002082 255 C 14 Y 0.003862 -0.044000 0.035023 -0.025712 0.020217 256 C 14 Z 0.000163 -0.000743 0.000784 0.042511 0.058475 257 C 14 S -0.230926 -0.677498 1.129859 0.682994 -0.550158 258 C 14 X 0.115149 0.258725 -0.234550 0.200397 -0.147778 259 C 14 Y 0.484221 -0.295887 -0.126282 -0.826803 0.639810 260 C 14 Z 0.000084 -0.000494 0.001612 0.182448 0.252245 261 C 14 XX -0.009435 -0.002134 0.001765 0.000682 -0.000199 262 C 14 YY 0.008395 0.022836 -0.024871 0.000401 -0.000384 263 C 14 ZZ 0.005094 0.005046 -0.010421 -0.009917 0.007654 264 C 14 XY -0.005736 0.002738 -0.001427 0.001048 -0.000882 265 C 14 XZ -0.000108 0.000084 0.000007 -0.001952 -0.003094 266 C 14 YZ -0.000058 -0.000069 0.000190 0.007506 0.010263 267 C 15 S -0.009236 -0.014986 -0.009256 -0.014523 0.010701 268 C 15 S -0.015070 -0.026268 -0.017155 -0.023478 0.017324 269 C 15 X 0.003222 0.023599 0.025044 -0.002736 0.002521 270 C 15 Y -0.013002 -0.045593 -0.037426 -0.017017 0.012796 271 C 15 Z 0.000376 -0.000592 -0.000675 -0.035747 -0.047136 272 C 15 S 0.058593 0.050800 0.006777 0.098005 -0.071688 273 C 15 X 0.003819 0.005866 0.007736 -0.003274 0.002558 274 C 15 Y -0.004350 -0.044664 -0.034192 -0.026812 0.019427 275 C 15 Z 0.000293 -0.001014 -0.000874 -0.044032 -0.057603 276 C 15 S -0.225537 0.698112 1.114773 -0.717280 0.508409 277 C 15 X -0.109450 0.263639 0.229574 0.200617 -0.148016 278 C 15 Y -0.475725 -0.293521 0.130032 -0.853975 0.619804 279 C 15 Z 0.002705 -0.001066 -0.004161 -0.184281 -0.252649 280 C 15 XX -0.009047 0.002220 0.001711 -0.000308 0.000703 281 C 15 YY 0.007886 -0.023364 -0.024425 -0.000466 0.000420 282 C 15 ZZ 0.004910 -0.005227 -0.010290 0.010045 -0.007654 283 C 15 XY -0.005599 -0.002777 -0.001390 -0.001191 0.000709 284 C 15 XZ -0.000032 -0.000078 -0.000041 -0.002282 -0.002849 285 C 15 YZ -0.000114 0.000114 0.000210 0.007636 0.010228 286 C 16 S 0.010576 -0.021390 0.023528 0.015884 -0.012399 287 C 16 S 0.018368 -0.036785 0.040047 0.025936 -0.020263 288 C 16 X -0.034219 0.060263 -0.065217 -0.030824 0.022781 289 C 16 Y 0.020635 -0.022268 0.011203 -0.007986 0.005883 290 C 16 Z -0.000716 -0.000241 0.000092 0.028176 0.040744 291 C 16 S -0.036398 0.088426 -0.110459 -0.101294 0.078492 292 C 16 X -0.018001 0.046641 -0.055486 -0.027903 0.019866 293 C 16 Y 0.021989 -0.013778 -0.000137 -0.010744 0.008041 294 C 16 Z -0.000601 -0.000772 0.000601 0.041159 0.058764 295 C 16 S -0.646602 0.548949 -0.169951 0.550083 -0.401870 296 C 16 X -0.095610 0.574047 -0.920867 -0.972327 0.741641 297 C 16 Y 0.111898 -0.186534 0.132682 -0.006607 -0.006116 298 C 16 Z -0.002129 0.003062 -0.008120 0.110750 0.185415 299 C 16 XX 0.008489 -0.017742 0.013040 -0.004434 0.003171 300 C 16 YY 0.002988 -0.003134 0.006028 0.006801 -0.005396 301 C 16 ZZ 0.005419 -0.004905 0.001007 -0.008484 0.006686 302 C 16 XY -0.003321 -0.000135 -0.000046 -0.001628 0.001086 303 C 16 XZ 0.000042 -0.000394 0.000382 0.004323 0.005887 304 C 16 YZ -0.000115 0.000026 -0.000014 -0.002207 -0.003056 305 C 17 S 0.010459 0.021798 0.023119 -0.016719 0.011625 306 C 17 S 0.018161 0.037486 0.039351 -0.027321 0.018973 307 C 17 X 0.033639 0.061340 0.064058 -0.030477 0.023596 308 C 17 Y -0.020367 -0.022509 -0.010828 -0.007997 0.006087 309 C 17 Z 0.001759 0.000456 0.000669 -0.031490 -0.038461 310 C 17 S -0.036042 -0.090277 -0.108686 0.105716 -0.074741 311 C 17 X 0.017592 0.047484 0.054476 -0.026418 0.021967 312 C 17 Y -0.021681 -0.013792 0.000363 -0.011084 0.007823 313 C 17 Z 0.001741 -0.000035 0.000369 -0.045383 -0.055820 314 C 17 S -0.636976 -0.553020 -0.164103 -0.535465 0.419712 315 C 17 X 0.094217 0.589401 0.908448 -0.987162 0.735831 316 C 17 Y -0.111486 -0.189751 -0.129585 0.000651 0.004365 317 C 17 Z 0.010477 0.007292 0.009854 -0.143767 -0.161736 318 C 17 XX 0.008506 0.018095 0.012804 0.004274 -0.003458 319 C 17 YY 0.002850 0.003203 0.005955 -0.007012 0.005230 320 C 17 ZZ 0.005320 0.004942 0.000945 0.008651 -0.006616 321 C 17 XY -0.003221 0.000153 -0.000054 0.001554 -0.001232 322 C 17 XZ 0.000015 0.000390 0.000304 0.004504 0.005794 323 C 17 YZ 0.000107 0.000026 -0.000029 -0.002185 -0.003063 324 C 18 S 0.017283 0.001042 -0.011212 -0.019318 0.014714 325 C 18 S 0.029697 0.001386 -0.018638 -0.032488 0.024747 326 C 18 X -0.022365 0.008387 0.010631 0.030690 -0.023714 327 C 18 Y -0.054043 0.012771 0.006818 0.024243 -0.018783 328 C 18 Z -0.000295 0.001099 -0.000719 -0.028628 -0.041461 329 C 18 S -0.073958 -0.013613 0.063877 0.101861 -0.077683 330 C 18 X -0.014889 0.014012 0.003821 0.030948 -0.023687 331 C 18 Y -0.049289 0.006116 0.010974 0.019895 -0.015251 332 C 18 Z -0.000136 0.001672 -0.001277 -0.036621 -0.052756 333 C 18 S -0.454373 0.130403 -0.151958 -0.287683 0.223240 334 C 18 X -0.265619 -0.037790 0.373939 0.681599 -0.523885 335 C 18 Y -0.505130 0.005994 0.344906 0.683729 -0.529200 336 C 18 Z -0.002862 0.003291 0.000148 -0.145368 -0.218961 337 C 18 XX 0.009622 0.001775 -0.006125 -0.007225 0.005320 338 C 18 YY 0.007840 -0.003629 -0.000135 -0.005243 0.004128 339 C 18 ZZ 0.003066 -0.003978 0.004766 0.004362 -0.003279 340 C 18 XY 0.005312 -0.001611 0.003946 0.008360 -0.006358 341 C 18 XZ 0.000017 0.000005 -0.000022 -0.002327 -0.003135 342 C 18 YZ 0.000067 0.000078 0.000012 -0.001209 -0.002138 343 C 19 S 0.016790 -0.001204 -0.011090 0.019933 -0.014298 344 C 19 S 0.028848 -0.001655 -0.018440 0.033581 -0.023986 345 C 19 X 0.022141 0.008342 -0.010687 0.031816 -0.023040 346 C 19 Y 0.052652 0.012608 -0.006950 0.025383 -0.017983 347 C 19 Z -0.001015 0.001216 0.001287 0.030512 0.040233 348 C 19 S -0.071843 0.014597 0.063069 -0.103741 0.076687 349 C 19 X 0.015031 0.014069 -0.004071 0.032155 -0.022989 350 C 19 Y 0.047982 0.005892 -0.010976 0.020864 -0.014550 351 C 19 Z -0.001485 0.002080 0.002339 0.038404 0.051699 352 C 19 S -0.439580 -0.134359 -0.151714 0.281242 -0.231096 353 C 19 X 0.260689 -0.042866 -0.370272 0.694902 -0.513975 354 C 19 Y 0.492179 -0.000508 -0.342797 0.700539 -0.517800 355 C 19 Z -0.003358 0.001285 -0.002785 0.172064 0.200181 356 C 19 XX 0.009277 -0.001904 -0.006084 0.007681 -0.004949 357 C 19 YY 0.007654 0.003658 -0.000168 0.005977 -0.003377 358 C 19 ZZ 0.002994 0.004073 0.004679 -0.004328 0.003272 359 C 19 XY 0.005118 0.001650 0.003895 -0.008491 0.006306 360 C 19 XZ 0.000099 -0.000143 -0.000234 -0.002141 -0.003256 361 C 19 YZ 0.000313 0.000031 0.000024 -0.001595 -0.001822 362 H 20 S -0.023282 -0.019561 0.027349 -0.016872 0.013913 363 H 20 S -0.015418 -0.061160 0.041693 -0.054717 0.051765 364 H 20 S -0.687951 -0.265041 0.501340 -0.241485 0.186285 365 H 20 X 0.003229 0.005894 -0.006531 0.005805 -0.003762 366 H 20 Y -0.015626 -0.002362 0.008385 -0.002889 0.001837 367 H 20 Z -0.000194 -0.000007 0.000279 0.009649 0.013076 368 H 21 S -0.022751 0.020219 0.027035 0.018496 -0.012480 369 H 21 S -0.014635 0.062303 0.040621 0.065589 -0.039620 370 H 21 S -0.668771 0.275493 0.494272 0.249520 -0.183154 371 H 21 X -0.003153 0.006046 0.006437 0.005550 -0.004275 372 H 21 Y 0.015181 -0.002537 -0.008289 -0.002553 0.002372 373 H 21 Z 0.000140 -0.000103 -0.000224 -0.009847 -0.012938 374 CL22 S -0.003298 0.002129 -0.002587 -0.002300 0.001759 375 CL22 S -0.009429 0.006086 -0.007453 -0.006659 0.005091 376 CL22 S 0.019005 -0.012251 0.015636 0.014312 -0.010947 377 CL22 S 0.047058 -0.030589 0.033546 0.027949 -0.021345 378 CL22 S -0.054043 0.030209 -0.043234 -0.041152 0.031748 379 CL22 S -0.265480 0.239196 -0.272844 -0.249497 0.187279 380 CL22 X -0.005858 -0.013803 0.014173 0.011007 -0.008678 381 CL22 Y 0.031457 -0.014477 0.009397 0.006150 -0.004850 382 CL22 Z 0.000209 -0.000038 0.000123 -0.000074 -0.000827 383 CL22 X -0.000942 -0.002095 0.001960 0.001501 -0.001156 384 CL22 Y 0.005283 -0.002226 0.001424 0.000890 -0.000713 385 CL22 Z 0.000038 0.000006 0.000005 -0.000374 -0.000629 386 CL22 X 0.006114 0.014356 -0.013509 -0.010475 0.008045 387 CL22 Y -0.034729 0.014280 -0.008748 -0.005282 0.004284 388 CL22 Z -0.000252 -0.000041 -0.000034 0.002543 0.004287 389 CL22 X 0.009083 0.033381 -0.037069 -0.027259 0.022797 390 CL22 Y -0.053439 0.038045 -0.035566 -0.031382 0.023615 391 CL22 Z -0.000315 0.000523 -0.000767 -0.012535 -0.015738 392 CL22 X 0.084740 -0.060364 0.064436 0.049288 -0.036993 393 CL22 Y -0.257493 0.175452 -0.172214 -0.143311 0.109027 394 CL22 Z -0.000571 -0.001375 0.000973 0.039093 0.057005 395 CL22 XX 0.004303 -0.005723 0.010367 0.007088 -0.005326 396 CL22 YY 0.040093 -0.018945 0.006531 0.002589 -0.002059 397 CL22 ZZ -0.000540 -0.005204 0.002698 -0.000794 0.000727 398 CL22 XY -0.019387 0.006412 0.003005 0.009755 -0.007422 399 CL22 XZ -0.000040 -0.000215 0.000256 0.002644 0.003661 400 CL22 YZ 0.000177 0.000369 -0.000247 -0.006826 -0.010259 401 CL23 S -0.003197 -0.002155 -0.002540 0.002384 -0.001675 402 CL23 S -0.009139 -0.006161 -0.007320 0.006900 -0.004849 403 CL23 S 0.018412 0.012412 0.015372 -0.014833 0.010431 404 CL23 S 0.045668 0.030897 0.032850 -0.028945 0.020292 405 CL23 S -0.052257 -0.030646 -0.042619 0.042922 -0.029967 406 CL23 S -0.257909 -0.242210 -0.267013 0.254334 -0.182591 407 CL23 X 0.005431 -0.014061 -0.013879 0.011606 -0.008241 408 CL23 Y -0.030632 -0.014474 -0.009081 0.006646 -0.004371 409 CL23 Z -0.000316 -0.000203 -0.000298 0.000981 0.000204 410 CL23 X 0.000870 -0.002130 -0.001914 0.001562 -0.001127 411 CL23 Y -0.005141 -0.002222 -0.001376 0.000976 -0.000630 412 CL23 Z -0.000058 -0.000021 -0.000035 0.000532 0.000523 413 CL23 X -0.005643 0.014599 0.013191 -0.010884 0.007855 414 CL23 Y 0.033800 0.014242 0.008444 -0.005860 0.003717 415 CL23 Z 0.000387 0.000136 0.000235 -0.003625 -0.003561 416 CL23 X -0.008289 0.034058 0.036415 -0.029746 0.020432 417 CL23 Y 0.052076 0.038401 0.034694 -0.032298 0.022853 418 CL23 Z 0.000413 0.000868 0.001081 0.011136 0.016783 419 CL23 X -0.082392 -0.061085 -0.063072 0.050313 -0.035862 420 CL23 Y 0.250282 0.176820 0.168064 -0.148164 0.103832 421 CL23 Z 0.001633 -0.000577 0.000308 -0.045161 -0.052945 422 CL23 XX 0.004095 0.005893 0.010236 -0.007024 0.005302 423 CL23 YY 0.039097 0.018795 0.006034 -0.002965 0.001608 424 CL23 ZZ -0.000432 0.005265 0.002566 0.000889 -0.000665 425 CL23 XY -0.018955 -0.006300 0.003146 -0.009996 0.007336 426 CL23 XZ -0.000147 0.000205 0.000270 0.002753 0.003631 427 CL23 YZ 0.000347 -0.000224 -0.000014 -0.008231 -0.009333 428 H 24 S 0.013016 0.012534 -0.011702 0.008911 -0.007105 429 H 24 S 0.004763 0.039684 0.006901 0.119806 -0.092902 430 H 24 S -0.389362 0.844794 -0.583232 0.675325 -0.513383 431 H 24 X 0.004953 -0.002621 -0.000153 -0.003800 0.002813 432 H 24 Y -0.001819 0.015684 -0.016140 0.002132 -0.001480 433 H 24 Z -0.000001 -0.000159 0.000198 0.005698 0.007926 434 H 25 S 0.012436 -0.012843 -0.011464 -0.009269 0.006825 435 H 25 S 0.003707 -0.039928 0.007464 -0.123640 0.089739 436 H 25 S -0.386086 -0.855856 -0.568221 -0.691394 0.510015 437 H 25 X -0.004844 -0.002626 0.000179 -0.003869 0.002824 438 H 25 Y 0.001882 0.015986 0.015849 0.002035 -0.001768 439 H 25 Z 0.000061 -0.000190 -0.000218 -0.005920 -0.007806 440 H 26 S -0.000298 -0.008734 0.005967 0.000362 -0.000059 441 H 26 S -0.028932 -0.021222 0.050582 0.084586 -0.065467 442 H 26 S 0.498204 -1.110210 1.298868 0.861706 -0.667423 443 H 26 X 0.014014 -0.021978 0.020721 0.006405 -0.005057 444 H 26 Y 0.001670 0.000914 -0.003267 -0.005122 0.003977 445 H 26 Z 0.000210 -0.000517 0.000476 0.004506 0.006180 446 H 27 S -0.000122 0.008831 0.005732 -0.000051 0.000409 447 H 27 S -0.027837 0.022179 0.049950 -0.084497 0.066853 448 H 27 S 0.492610 1.133626 1.278887 -0.893218 0.642556 449 H 27 X -0.013839 -0.022397 -0.020376 0.006969 -0.004459 450 H 27 Y -0.001628 0.000973 0.003255 -0.005356 0.003806 451 H 27 Z -0.000272 -0.000689 -0.000584 -0.004629 -0.006115 452 H 28 S 0.004463 0.000978 -0.000249 -0.000249 -0.000114 453 H 28 S 0.030462 0.027358 -0.058983 -0.077497 0.058712 454 H 28 S 0.900512 -0.095360 -0.465696 -1.017733 0.788424 455 H 28 X 0.013225 -0.007549 0.002793 -0.006356 0.004891 456 H 28 Y 0.010208 0.001156 -0.006497 -0.008084 0.006429 457 H 28 Z 0.000173 0.000021 -0.000045 -0.003750 -0.005235 458 H 29 S 0.004326 -0.000975 -0.000258 0.000580 0.000300 459 H 29 S 0.029327 -0.028400 -0.058069 0.078651 -0.057710 460 H 29 S 0.877328 0.088708 -0.462406 1.053799 -0.758856 461 H 29 X -0.012897 -0.007600 -0.002679 -0.006659 0.004676 462 H 29 Y -0.009927 0.001256 0.006436 -0.008689 0.005863 463 H 29 Z -0.000228 0.000050 0.000099 0.003839 0.005165 464 O 30 S -0.005665 0.008459 0.004568 0.007848 -0.005783 465 O 30 S -0.009851 0.014701 0.008054 0.013808 -0.010212 466 O 30 X -0.008140 0.005260 0.013529 0.003545 -0.002142 467 O 30 Y -0.011749 -0.009489 0.014771 -0.005247 0.004013 468 O 30 Z -0.000025 -0.000642 -0.000536 -0.033048 -0.043659 469 O 30 S 0.028805 -0.041243 -0.020855 -0.035406 0.025701 470 O 30 X -0.007785 0.009285 0.017560 0.007462 -0.004579 471 O 30 Y -0.017222 -0.011337 0.021755 -0.004488 0.003385 472 O 30 Z -0.000085 -0.000837 -0.000714 -0.042684 -0.056235 473 O 30 S 0.059379 -0.175514 -0.100513 -0.219818 0.166544 474 O 30 X -0.010883 -0.002369 0.016203 -0.020797 0.015107 475 O 30 Y -0.008570 -0.047189 -0.002093 -0.063942 0.049223 476 O 30 Z -0.000043 -0.001722 -0.001296 -0.090403 -0.120038 477 O 30 XX -0.002662 0.004812 0.003246 0.004986 -0.003804 478 O 30 YY -0.001225 0.001344 0.000594 0.001518 -0.001281 479 O 30 ZZ -0.001234 0.001886 0.001649 0.002980 -0.002360 480 O 30 XY -0.002945 0.002128 0.001960 0.001110 -0.000837 481 O 30 XZ -0.000003 -0.000020 0.000018 0.001617 0.002192 482 O 30 YZ 0.000044 0.000017 -0.000005 0.003176 0.004275 101 102 103 104 105 0.1208 0.1395 0.1493 0.1504 0.1774 A A A A A 1 O 1 S 0.007147 0.003770 -0.000285 0.000205 -0.024647 2 O 1 S 0.012491 0.006673 -0.000496 0.000343 -0.044757 3 O 1 X -0.022256 -0.026732 -0.002463 -0.000925 0.007715 4 O 1 Y -0.013274 -0.002233 -0.001663 -0.000472 -0.049763 5 O 1 Z -0.001051 -0.004509 0.036461 0.059844 -0.000442 6 O 1 S -0.033975 -0.014970 0.001579 -0.001106 0.095274 7 O 1 X -0.030964 -0.034563 -0.003407 -0.001384 0.008595 8 O 1 Y -0.020196 -0.003878 -0.002176 -0.000698 -0.056852 9 O 1 Z -0.001318 -0.005673 0.044239 0.077345 -0.000856 10 O 1 S -0.146092 -0.103055 0.008124 -0.002472 1.000743 11 O 1 X -0.046946 -0.068462 -0.005176 0.000185 0.038154 12 O 1 Y 0.008766 0.051479 -0.002413 0.000212 -0.358338 13 O 1 Z -0.003363 -0.013520 0.115819 0.176020 0.000601 14 O 1 XX 0.004590 -0.000970 -0.000484 0.000052 -0.020117 15 O 1 YY 0.000581 0.001583 0.000120 0.000034 -0.008653 16 O 1 ZZ 0.002070 0.003898 0.000041 -0.000088 -0.018035 17 O 1 XY 0.003169 0.000212 0.000029 0.000029 0.002887 18 O 1 XZ -0.000060 0.000122 -0.000369 -0.000085 -0.000041 19 O 1 YZ -0.000128 -0.000515 0.004599 0.006186 -0.000117 20 N 2 S 0.017874 -0.018557 -0.002821 -0.000193 0.000788 21 N 2 S 0.030344 -0.031927 -0.005028 -0.000291 -0.003205 22 N 2 X 0.020635 0.002918 0.000853 0.000322 0.025456 23 N 2 Y -0.033486 -0.095415 -0.011092 -0.004211 0.018415 24 N 2 Z -0.002234 -0.003830 0.035009 0.005077 -0.001061 25 N 2 S -0.089824 0.080960 0.009222 0.001553 -0.089404 26 N 2 X 0.022569 -0.006975 -0.000161 0.001228 0.035439 27 N 2 Y -0.046267 -0.134178 -0.015494 -0.005455 0.035748 28 N 2 Z -0.003022 -0.004885 0.042874 0.013617 -0.001668 29 N 2 S -0.217994 0.591957 0.136177 0.001462 1.307217 30 N 2 X 0.194921 0.193408 0.033154 -0.010766 0.213170 31 N 2 Y -0.075525 -0.341989 -0.057626 -0.018880 -0.399282 32 N 2 Z -0.007936 -0.013890 0.138949 -0.013934 -0.000531 33 N 2 XX 0.007083 -0.014280 -0.002892 0.000087 -0.031726 34 N 2 YY 0.003670 -0.002669 -0.000930 0.000121 -0.000459 35 N 2 ZZ 0.000161 -0.001773 -0.001698 0.000252 -0.038272 36 N 2 XY -0.010638 -0.027808 -0.003414 -0.000895 0.005238 37 N 2 XZ -0.000116 0.001276 -0.014674 0.016447 0.000549 38 N 2 YZ -0.000204 0.000237 -0.002099 0.011063 0.000117 39 N 3 S 0.017671 0.018608 0.002802 0.000182 0.000282 40 N 3 S 0.030011 0.032036 0.004740 0.000269 -0.004109 41 N 3 X -0.020337 0.003200 -0.000995 -0.001332 -0.026233 42 N 3 Y 0.033604 -0.095351 -0.011031 -0.001310 -0.018095 43 N 3 Z 0.001664 -0.004002 0.034782 -0.004528 -0.000341 44 N 3 S -0.088492 -0.080808 -0.014125 -0.001664 -0.087813 45 N 3 X -0.022255 -0.006459 -0.003244 -0.002889 -0.036086 46 N 3 Y 0.046474 -0.134028 -0.016312 -0.002381 -0.035149 47 N 3 Z 0.001984 -0.004579 0.042804 -0.012941 -0.000159 48 N 3 S -0.219789 -0.599818 -0.054794 0.010428 1.331894 49 N 3 X -0.191590 0.193930 0.023528 0.005909 -0.223509 50 N 3 Y 0.075753 -0.344417 -0.028128 0.007304 0.402139 51 N 3 Z 0.007690 -0.017099 0.136951 0.016047 -0.004702 52 N 3 XX 0.007060 0.014438 0.001422 0.000218 -0.032177 53 N 3 YY 0.003668 0.002680 0.000622 -0.000052 -0.000636 54 N 3 ZZ 0.000286 0.001977 -0.000569 -0.000668 -0.038673 55 N 3 XY -0.010630 0.027771 0.003385 0.000515 0.005010 56 N 3 XZ -0.000216 -0.002130 0.014277 0.016692 -0.000181 57 N 3 YZ -0.000232 -0.000696 0.001911 0.011081 -0.000058 58 C 4 S -0.000375 0.005722 0.000559 0.000097 -0.027943 59 C 4 S -0.001374 0.009700 0.001057 0.000086 -0.041649 60 C 4 X 0.010744 0.041845 0.005216 0.000496 -0.007396 61 C 4 Y 0.000535 -0.094914 -0.011399 -0.004097 0.018683 62 C 4 Z 0.002740 0.000044 0.015515 -0.083974 -0.000867 63 C 4 S -0.020076 -0.027095 -0.001109 -0.001544 0.229256 64 C 4 X 0.010011 0.051479 0.006191 0.000328 0.005389 65 C 4 Y 0.003996 -0.145643 -0.017836 -0.006176 0.057975 66 C 4 Z 0.004347 0.000178 0.024313 -0.129337 -0.001349 67 C 4 S 0.260224 -0.089255 -0.031824 -0.005070 -0.673255 68 C 4 X 0.151489 0.236900 0.031907 0.028792 -0.229701 69 C 4 Y 0.037954 -0.533305 -0.107026 -0.044953 -1.310300 70 C 4 Z 0.008712 0.001749 0.037025 -0.332295 -0.001869 71 C 4 XX -0.004342 -0.013137 -0.000533 -0.001744 0.047886 72 C 4 YY -0.009206 0.024225 0.002903 0.000764 -0.002838 73 C 4 ZZ -0.000496 -0.006287 -0.000601 -0.000228 0.019375 74 C 4 XY 0.003854 0.064823 0.008269 0.001261 0.010819 75 C 4 XZ 0.000265 0.000980 -0.011521 -0.001177 0.000182 76 C 4 YZ 0.000086 -0.001592 0.012656 -0.023857 -0.000680 77 C 5 S -0.000392 -0.005574 -0.001860 -0.000071 -0.027444 78 C 5 S -0.001412 -0.009466 -0.003001 -0.000097 -0.040771 79 C 5 X -0.010673 0.042021 0.004929 0.000079 0.006710 80 C 5 Y -0.000123 -0.095001 -0.011151 -0.000422 -0.018547 81 C 5 Z -0.002747 -0.003145 0.014265 0.084322 0.000030 82 C 5 S -0.020084 0.026177 0.010915 0.000283 0.227314 83 C 5 X -0.009938 0.051737 0.005285 -0.000111 -0.006312 84 C 5 Y -0.003466 -0.145771 -0.018153 -0.000092 -0.057492 85 C 5 Z -0.004429 -0.004642 0.022413 0.129889 -0.000092 86 C 5 S 0.261882 0.087596 0.019408 0.015901 -0.683395 87 C 5 X -0.152903 0.239064 0.025077 0.014920 0.239560 88 C 5 Y -0.035620 -0.541751 -0.017987 0.029700 1.312476 89 C 5 Z -0.008787 -0.010551 0.032088 0.332794 -0.001151 90 C 5 XX -0.004680 0.012992 0.002805 0.000977 0.048843 91 C 5 YY -0.009030 -0.024171 -0.003093 -0.000574 -0.002798 92 C 5 ZZ -0.000500 0.006255 0.001112 -0.000173 0.019193 93 C 5 XY 0.004053 -0.064832 -0.007982 -0.001701 0.011354 94 C 5 XZ 0.000323 -0.000971 0.011468 -0.000960 -0.000654 95 C 5 YZ 0.000190 0.002690 -0.012150 -0.024034 0.000029 96 C 6 S 0.002492 -0.009545 -0.000776 -0.000545 -0.012239 97 C 6 S 0.004794 -0.014991 -0.000987 -0.001032 -0.015876 98 C 6 X 0.005003 -0.011479 -0.002503 0.001194 -0.029666 99 C 6 Y -0.002550 -0.060294 -0.006780 -0.002800 0.035080 100 C 6 Z 0.000302 -0.010710 0.127912 -0.119118 -0.004346 101 C 6 S 0.012322 0.062366 0.008872 0.000262 0.131758 102 C 6 X 0.016036 -0.018439 -0.003510 0.001510 -0.040408 103 C 6 Y 0.001263 -0.079431 -0.008535 -0.004739 0.054741 104 C 6 Z 0.000357 -0.016247 0.194281 -0.173315 -0.007004 105 C 6 S -0.824990 -0.116761 -0.047482 0.032279 -0.675609 106 C 6 X -0.692543 -0.350936 -0.084481 0.003342 -0.360568 107 C 6 Y -0.493368 -0.580492 -0.061018 0.001656 0.310135 108 C 6 Z -0.005562 -0.046720 0.542118 -0.551102 -0.020022 109 C 6 XX 0.004368 -0.016590 0.000055 -0.002881 0.054190 110 C 6 YY 0.002284 0.025197 0.004206 0.000767 0.000565 111 C 6 ZZ 0.006684 0.003961 0.000305 0.000117 0.009063 112 C 6 XY -0.006654 -0.008431 -0.000995 -0.000634 0.004593 113 C 6 XZ 0.000013 0.000067 -0.000031 -0.002243 0.000057 114 C 6 YZ 0.000274 0.000764 -0.004977 -0.002981 -0.000003 115 C 7 S 0.002513 0.009544 0.000536 -0.000068 -0.012120 116 C 7 S 0.004808 0.014974 0.000807 -0.000078 -0.015578 117 C 7 X -0.005033 -0.011237 -0.001502 -0.001279 0.029996 118 C 7 Y 0.002650 -0.060098 -0.007410 -0.000456 -0.035406 119 C 7 Z -0.000743 -0.016570 0.125249 0.121480 -0.001005 120 C 7 S 0.011718 -0.062551 -0.004645 0.000390 0.132929 121 C 7 X -0.016005 -0.017919 -0.003174 -0.002052 0.040836 122 C 7 Y -0.000970 -0.079140 -0.009656 0.000401 -0.055613 123 C 7 Z -0.001061 -0.024787 0.190458 0.176972 -0.001352 124 C 7 S -0.807901 0.116227 0.019180 0.002143 -0.700192 125 C 7 X 0.683370 -0.357428 -0.014697 -0.004012 0.369280 126 C 7 Y 0.485804 -0.578523 -0.074937 -0.039882 -0.301832 127 C 7 Z 0.001695 -0.073939 0.530019 0.561248 -0.005476 128 C 7 XX 0.004040 0.016588 0.002379 0.000161 0.055325 129 C 7 YY 0.002414 -0.025419 -0.003371 0.000269 0.000801 130 C 7 ZZ 0.006571 -0.003942 -0.000387 0.000041 0.009222 131 C 7 XY -0.006609 0.008362 0.001009 0.000037 0.004867 132 C 7 XZ 0.000162 -0.000203 -0.000035 -0.002310 0.000686 133 C 7 YZ 0.000357 -0.000733 0.004990 -0.002907 0.000202 134 C 8 S -0.001888 0.008224 0.001072 -0.000142 0.024452 135 C 8 S -0.003936 0.013658 0.001891 -0.000271 0.042693 136 C 8 X -0.027380 0.035018 0.005807 -0.000078 -0.000231 137 C 8 Y -0.016631 -0.044642 -0.005780 -0.002204 0.010766 138 C 8 Z 0.000486 0.009774 -0.109583 0.088684 0.003545 139 C 8 S -0.013301 -0.047028 -0.004225 0.000782 -0.102293 140 C 8 X -0.046630 0.061407 0.010741 -0.000685 0.047427 141 C 8 Y -0.020803 -0.060941 -0.008666 -0.002574 -0.007865 142 C 8 Z 0.000616 0.015147 -0.169349 0.137361 0.005530 143 C 8 S 0.841561 -0.054015 -0.030442 0.001452 -1.050442 144 C 8 X 0.713550 0.559660 0.106720 -0.012222 0.369425 145 C 8 Y -0.066868 -0.369927 -0.020819 -0.003487 0.254950 146 C 8 Z 0.004944 0.040845 -0.465501 0.384972 0.016593 147 C 8 XX -0.011068 0.007973 0.001768 0.000290 0.002185 148 C 8 YY 0.002597 -0.005763 0.000117 -0.001027 0.035753 149 C 8 ZZ -0.005380 -0.005281 -0.000800 0.000339 -0.011225 150 C 8 XY 0.012490 0.035266 0.004744 0.000803 0.004157 151 C 8 XZ 0.000232 -0.000976 0.013367 -0.018208 -0.000454 152 C 8 YZ -0.000167 0.000428 -0.007241 0.011517 0.000511 153 C 9 S -0.001935 -0.008213 -0.000231 -0.000110 0.024824 154 C 9 S -0.003998 -0.013652 -0.000388 -0.000117 0.043370 155 C 9 X 0.027080 0.035279 0.005713 0.001074 -0.000632 156 C 9 Y 0.016695 -0.044631 -0.005504 -0.000287 -0.010636 157 C 9 Z 0.000338 0.014472 -0.107332 -0.090586 0.000891 158 C 9 S -0.012494 0.046759 0.001626 0.002214 -0.103484 159 C 9 X 0.046150 0.061818 0.009130 0.002162 -0.049149 160 C 9 Y 0.020871 -0.060964 -0.007496 -0.000601 0.008177 161 C 9 Z 0.000285 0.022221 -0.165824 -0.140237 0.001548 162 C 9 S 0.831047 0.053971 -0.015251 -0.028194 -1.060722 163 C 9 X -0.700443 0.565104 0.064203 0.017543 -0.390210 164 C 9 Y 0.066469 -0.365205 -0.056830 -0.021232 -0.247946 165 C 9 Z -0.004034 0.063120 -0.456173 -0.393557 0.003181 166 C 9 XX -0.010866 -0.008146 -0.001181 0.000750 0.002855 167 C 9 YY 0.002512 0.005769 0.001380 0.000210 0.036084 168 C 9 ZZ -0.005179 0.005314 0.000201 0.000159 -0.011447 169 C 9 XY 0.012423 -0.035167 -0.004243 -0.000613 0.004659 170 C 9 XZ 0.000434 0.001849 -0.012944 -0.018425 0.000410 171 C 9 YZ -0.000202 -0.000979 0.007031 0.011674 -0.000071 172 C 10 S 0.005802 0.030149 0.003119 0.001329 0.000142 173 C 10 S 0.009415 0.051473 0.005467 0.002158 0.003324 174 C 10 X 0.007933 0.046120 0.006859 -0.000065 0.037755 175 C 10 Y -0.016229 -0.052092 -0.004951 -0.003757 0.028596 176 C 10 Z -0.001963 0.004812 -0.076468 0.105016 0.002980 177 C 10 S -0.029580 -0.136015 -0.011692 -0.007626 0.063250 178 C 10 X 0.007033 0.068174 0.010060 -0.000251 0.055025 179 C 10 Y -0.040488 -0.056073 -0.004289 -0.006165 0.079569 180 C 10 Z -0.003428 0.008297 -0.125061 0.158407 0.004763 181 C 10 S -0.516032 -1.131870 -0.170297 -0.037285 -0.962761 182 C 10 X -0.097072 0.054450 0.020046 0.016850 0.632033 183 C 10 Y -0.235172 -0.324609 -0.031846 -0.039657 1.002200 184 C 10 Z -0.004421 0.015459 -0.270945 0.429812 0.012288 185 C 10 XX -0.004619 0.039511 0.004810 0.001696 -0.010072 186 C 10 YY 0.003432 -0.006412 0.000652 -0.001690 0.053338 187 C 10 ZZ -0.000268 -0.009040 -0.000991 -0.000417 -0.003269 188 C 10 XY -0.006763 -0.001360 -0.000458 -0.000223 -0.000665 189 C 10 XZ -0.000312 -0.002023 0.017412 -0.008899 -0.000518 190 C 10 YZ 0.000263 -0.000332 0.004463 -0.008745 -0.000018 191 C 11 S 0.005860 -0.030121 -0.003014 -0.000392 -0.000133 192 C 11 S 0.009506 -0.051445 -0.005052 -0.000593 0.002911 193 C 11 X -0.008205 0.046573 0.005106 0.001346 -0.038468 194 C 11 Y 0.016601 -0.052014 -0.006278 -0.000863 -0.029446 195 C 11 Z 0.002097 0.008486 -0.074666 -0.106584 0.001396 196 C 11 S -0.030041 0.135350 0.016556 0.003120 0.065264 197 C 11 X -0.007488 0.068859 0.007450 0.002837 -0.055979 198 C 11 Y 0.041141 -0.055904 -0.007956 -0.001282 -0.081259 199 C 11 Z 0.003378 0.013298 -0.122430 -0.160967 0.003490 200 C 11 S -0.512525 1.142452 0.068980 0.007716 -0.961457 201 C 11 X 0.093687 0.057896 -0.008871 -0.024040 -0.630606 202 C 11 Y 0.238782 -0.326385 -0.040137 -0.002781 -1.013980 203 C 11 Z 0.009176 0.029320 -0.263411 -0.435826 0.005973 204 C 11 XX -0.004424 -0.039621 -0.004303 0.000386 -0.010182 205 C 11 YY 0.003196 0.006248 0.002228 0.000648 0.053981 206 C 11 ZZ -0.000266 0.008988 0.001164 -0.000207 -0.003272 207 C 11 XY -0.006817 0.001459 0.000187 -0.000277 -0.000688 208 C 11 XZ -0.000270 0.002601 -0.017143 -0.009202 0.000187 209 C 11 YZ 0.000150 0.000610 -0.004314 -0.008820 0.000054 210 C 12 S 0.000507 0.014493 0.001053 0.001440 -0.018579 211 C 12 S 0.000665 0.024273 0.001851 0.002306 -0.029660 212 C 12 X -0.014812 0.014275 0.001453 0.000975 -0.012993 213 C 12 Y 0.003172 0.012996 0.001282 0.000252 0.007876 214 C 12 Z -0.000187 0.009188 -0.098793 0.088262 0.003113 215 C 12 S -0.022944 -0.070293 -0.004344 -0.008374 0.095175 216 C 12 X -0.020931 0.014974 0.001692 0.001100 -0.006242 217 C 12 Y -0.000712 0.031634 0.003108 0.001997 -0.019375 218 C 12 Z -0.000158 0.013780 -0.145581 0.127128 0.005368 219 C 12 S 1.222384 -0.197251 0.017578 -0.040889 1.306052 220 C 12 X -0.300976 -0.161878 -0.040533 -0.010274 -0.061347 221 C 12 Y 0.682748 0.183896 0.026347 -0.013052 0.529803 222 C 12 Z -0.004591 0.038077 -0.465808 0.442842 0.011610 223 C 12 XX 0.000326 0.013214 0.001883 0.000458 -0.008083 224 C 12 YY 0.002600 -0.005300 0.000158 -0.001289 0.016059 225 C 12 ZZ -0.008325 -0.003456 -0.000616 -0.000217 0.002106 226 C 12 XY 0.005351 0.016617 0.001662 0.001404 -0.018901 227 C 12 XZ 0.000057 0.001436 -0.015860 0.014804 0.000508 228 C 12 YZ 0.000145 -0.001474 0.019256 -0.018752 -0.000829 229 C 13 S 0.000586 -0.014535 -0.001420 0.000418 -0.019055 230 C 13 S 0.000800 -0.024337 -0.002472 0.000612 -0.030428 231 C 13 X 0.014480 0.014293 0.002950 0.001081 0.013152 232 C 13 Y -0.003100 0.012723 0.000953 0.000013 -0.008388 233 C 13 Z 0.000822 0.014264 -0.096389 -0.089767 0.000653 234 C 13 S -0.022923 0.070707 0.004956 -0.003327 0.097655 235 C 13 X 0.020548 0.014939 0.003642 0.001536 0.006568 236 C 13 Y 0.000551 0.031300 0.002923 -0.000857 0.019094 237 C 13 Z 0.000763 0.021081 -0.142117 -0.129334 0.000010 238 C 13 S 1.198863 0.192175 0.058911 -0.013548 1.333214 239 C 13 X 0.296109 -0.164592 -0.003804 0.020856 0.060029 240 C 13 Y -0.668625 0.182549 0.004017 0.021708 -0.543592 241 C 13 Z 0.011085 0.063613 -0.453022 -0.449819 0.011092 242 C 13 XX 0.000409 -0.013197 -0.002547 -0.000761 -0.008269 243 C 13 YY 0.002538 0.005351 0.000034 -0.000769 0.016419 244 C 13 ZZ -0.008192 0.003476 0.000525 0.000255 0.002141 245 C 13 XY 0.005399 -0.016590 -0.001864 0.000255 -0.019339 246 C 13 XZ 0.000011 -0.002019 0.015572 0.015108 -0.000424 247 C 13 YZ 0.000359 0.002542 -0.018728 -0.019037 0.000095 248 C 14 S -0.021288 -0.017370 -0.002083 -0.000588 -0.010456 249 C 14 S -0.035346 -0.029041 -0.003399 -0.001048 -0.016512 250 C 14 X -0.001720 -0.028085 -0.004486 -0.000012 -0.016368 251 C 14 Y 0.038185 -0.008194 -0.002654 0.001087 -0.023950 252 C 14 Z -0.000755 -0.008060 0.079953 -0.067065 -0.002436 253 C 14 S 0.119486 0.082925 0.011779 0.001689 0.075285 254 C 14 X 0.002818 -0.025018 -0.004096 0.000294 0.019181 255 C 14 Y 0.047949 -0.015165 -0.003550 0.000646 -0.013336 256 C 14 Z -0.001235 -0.010619 0.102513 -0.088926 -0.002992 257 C 14 S -0.392727 0.350168 -0.000291 0.036229 -0.474072 258 C 14 X -0.290375 -0.245291 -0.033875 0.007339 -0.643354 259 C 14 Y 0.994390 0.179231 0.028716 0.004052 0.104291 260 C 14 Z -0.003479 -0.039879 0.419051 -0.342448 -0.015453 261 C 14 XX -0.003294 -0.013052 -0.001469 -0.000872 0.006065 262 C 14 YY -0.007511 0.001384 0.000956 -0.000256 -0.000570 263 C 14 ZZ 0.008348 0.002041 0.000627 -0.000118 0.005919 264 C 14 XY -0.000335 -0.009126 -0.001586 -0.000027 -0.015020 265 C 14 XZ -0.000183 0.000052 -0.000608 0.000312 -0.000193 266 C 14 YZ -0.000124 -0.001459 0.015549 -0.011098 -0.000568 267 C 15 S -0.021095 0.017338 0.001585 0.000232 -0.010710 268 C 15 S -0.035032 0.028986 0.002573 0.000321 -0.016894 269 C 15 X 0.001739 -0.028096 -0.003264 -0.000811 0.016549 270 C 15 Y -0.037915 -0.008039 -0.001769 -0.000317 0.024963 271 C 15 Z 0.000353 -0.011643 0.078296 0.068413 0.000103 272 C 15 S 0.118207 -0.082899 -0.008564 -0.002292 0.077318 273 C 15 X -0.002733 -0.024995 -0.003892 -0.000871 -0.019183 274 C 15 Y -0.047460 -0.014976 -0.003594 -0.000375 0.014586 275 C 15 Z 0.000307 -0.015468 0.100283 0.090614 -0.000177 276 C 15 S -0.380043 -0.344299 -0.042422 0.011418 -0.481112 277 C 15 X 0.284745 -0.244396 -0.017614 -0.017242 0.651200 278 C 15 Y -0.982035 0.183356 0.009289 0.007972 -0.105966 279 C 15 Z 0.006107 -0.057120 0.411171 0.349866 0.006187 280 C 15 XX -0.003300 0.013119 0.001148 -0.000509 0.005995 281 C 15 YY -0.007468 -0.001451 -0.001150 -0.000306 -0.000174 282 C 15 ZZ 0.008224 -0.002100 -0.000086 -0.000048 0.006097 283 C 15 XY -0.000320 0.009111 0.000975 0.000170 -0.015299 284 C 15 XZ -0.000078 -0.000005 0.000582 0.000302 0.000038 285 C 15 YZ -0.000115 0.002027 -0.015317 -0.011414 -0.000131 286 C 16 S -0.016659 -0.003272 -0.000240 -0.000422 0.009863 287 C 16 S -0.026872 -0.004897 -0.000331 -0.000689 0.017352 288 C 16 X 0.021820 -0.021855 -0.003053 -0.000550 0.023866 289 C 16 Y 0.008082 -0.026547 -0.003296 -0.001422 0.010343 290 C 16 Z 0.000344 -0.007591 0.075827 -0.064847 -0.001758 291 C 16 S 0.110772 0.023710 0.002179 0.002051 -0.018000 292 C 16 X 0.017824 -0.020640 -0.003263 -0.000164 0.023784 293 C 16 Y 0.007866 -0.034835 -0.004115 -0.001877 -0.003344 294 C 16 Z 0.000206 -0.009956 0.099557 -0.082406 -0.002350 295 C 16 S -0.602756 -0.174534 -0.024149 0.011167 -0.900935 296 C 16 X 0.954670 -0.051604 -0.000783 -0.009577 0.672686 297 C 16 Y -0.030911 -0.261159 -0.039712 -0.020840 0.251021 298 C 16 Z 0.013181 -0.037337 0.401108 -0.360806 -0.002918 299 C 16 XX 0.006589 -0.000884 -0.000086 -0.000246 0.012553 300 C 16 YY -0.006205 0.005802 0.000547 0.000404 0.003009 301 C 16 ZZ 0.011207 0.002150 0.000408 -0.000067 0.004343 302 C 16 XY 0.001427 -0.004671 -0.000638 -0.000336 0.005443 303 C 16 XZ -0.000097 -0.001256 0.012226 -0.009954 -0.000253 304 C 16 YZ 0.000037 -0.000033 0.000473 -0.000632 -0.000064 305 C 17 S -0.016502 0.003257 0.000364 -0.000092 0.010134 306 C 17 S -0.026620 0.004881 0.000477 -0.000259 0.017822 307 C 17 X -0.021334 -0.021764 -0.004228 -0.001474 -0.024396 308 C 17 Y -0.007923 -0.026599 -0.003047 0.000151 -0.010696 309 C 17 Z -0.001251 -0.011442 0.073970 0.065944 -0.000290 310 C 17 S 0.109620 -0.023471 -0.003616 -0.001880 -0.018783 311 C 17 X -0.017281 -0.020301 -0.005741 -0.002662 -0.024332 312 C 17 Y -0.007647 -0.034916 -0.003503 0.000200 0.003123 313 C 17 Z -0.001735 -0.014886 0.097124 0.083817 0.000016 314 C 17 S -0.587382 0.174420 0.008388 0.037568 -0.918597 315 C 17 X -0.939023 -0.050936 -0.027631 0.009183 -0.683507 316 C 17 Y 0.031009 -0.262687 -0.031403 0.010637 -0.259355 317 C 17 Z -0.012068 -0.059313 0.390494 0.366537 -0.008917 318 C 17 XX 0.006482 0.000966 -0.000081 -0.000637 0.012835 319 C 17 YY -0.006105 -0.005749 -0.001427 -0.000748 0.003103 320 C 17 ZZ 0.011067 -0.002181 -0.000086 -0.000239 0.004356 321 C 17 XY 0.001393 0.004729 0.000566 -0.000040 0.005719 322 C 17 XZ 0.000043 0.001790 -0.011991 -0.010176 0.000147 323 C 17 YZ 0.000125 -0.000012 -0.000452 -0.000622 0.000144 324 C 18 S 0.021804 0.002757 0.000159 0.000265 -0.002081 325 C 18 S 0.036718 0.004240 0.000208 0.000426 -0.003927 326 C 18 X -0.032256 0.023220 0.003896 0.000056 -0.012434 327 C 18 Y -0.028900 -0.005624 -0.000354 -0.000801 -0.000267 328 C 18 Z -0.000471 0.007503 -0.076003 0.066815 0.001976 329 C 18 S -0.113277 -0.021208 -0.002320 -0.001372 -0.008523 330 C 18 X -0.033744 0.019195 0.003329 -0.000024 -0.028913 331 C 18 Y -0.021780 -0.010164 -0.001117 -0.000868 0.002662 332 C 18 Z -0.000519 0.010438 -0.108029 0.097372 0.002907 333 C 18 S 0.284018 0.331732 0.065785 -0.006434 0.807930 334 C 18 X -0.698446 0.133150 0.016709 0.009954 -0.447091 335 C 18 Y -0.784590 -0.128421 -0.018258 -0.010908 -0.190826 336 C 18 Z -0.006197 0.036758 -0.371287 0.315264 0.006634 337 C 18 XX 0.007500 0.002151 0.000341 -0.000038 0.003474 338 C 18 YY 0.006697 -0.004809 -0.000818 -0.000055 -0.007988 339 C 18 ZZ -0.004384 -0.003467 -0.000638 -0.000059 -0.006716 340 C 18 XY -0.009907 0.008239 0.001362 0.000068 0.001647 341 C 18 XZ 0.000124 0.000693 -0.006858 0.006358 0.000343 342 C 18 YZ -0.000220 0.000693 -0.006579 0.006362 0.000212 343 C 19 S 0.021568 -0.002747 -0.000139 0.000076 -0.002035 344 C 19 S 0.036330 -0.004211 -0.000305 0.000062 -0.003841 345 C 19 X 0.031919 0.023251 0.004021 0.000559 0.011912 346 C 19 Y 0.028710 -0.005598 -0.000969 -0.000486 0.000038 347 C 19 Z -0.000159 0.011416 -0.074206 -0.067998 0.000035 348 C 19 S -0.111722 0.021434 -0.000659 -0.001327 -0.008767 349 C 19 X 0.033386 0.019272 0.003443 0.000272 0.028721 350 C 19 Y 0.021671 -0.010037 -0.002663 -0.001317 -0.002739 351 C 19 Z -0.000642 0.016208 -0.105480 -0.099106 -0.000303 352 C 19 S 0.275906 -0.336151 -0.011289 -0.008165 0.817777 353 C 19 X 0.686244 0.132725 0.034192 -0.008110 0.447792 354 C 19 Y 0.773798 -0.129400 -0.004563 -0.004800 0.190022 355 C 19 Z 0.012190 0.051288 -0.362961 -0.321253 0.011720 356 C 19 XX 0.007446 -0.002017 -0.001194 -0.000724 0.003827 357 C 19 YY 0.006688 0.004902 -0.000286 -0.000508 -0.008145 358 C 19 ZZ -0.004254 0.003438 0.000531 0.000433 -0.006820 359 C 19 XY -0.009750 -0.008266 -0.001132 0.000018 0.001787 360 C 19 XZ 0.000236 -0.001075 0.006668 0.006445 0.000118 361 C 19 YZ -0.000169 -0.001119 0.006335 0.006401 0.000091 362 H 20 S 0.038968 0.039671 0.005225 0.001674 0.013732 363 H 20 S 0.085675 0.098702 0.020232 0.001694 0.128510 364 H 20 S 0.624123 0.597269 0.062514 0.032313 0.224044 365 H 20 X -0.011521 -0.006260 -0.000196 -0.000298 0.024734 366 H 20 Y 0.009446 0.007902 0.000660 0.000793 0.016055 367 H 20 Z -0.000053 -0.000638 0.007098 0.001560 -0.000752 368 H 21 S 0.038861 -0.039775 -0.004021 -0.000659 0.013710 369 H 21 S 0.085625 -0.099617 -0.011359 0.000416 0.130126 370 H 21 S 0.618692 -0.596783 -0.045248 -0.005892 0.223928 371 H 21 X 0.011421 -0.006147 -0.000973 -0.000210 -0.024704 372 H 21 Y -0.009339 0.007941 -0.000139 -0.000046 -0.015953 373 H 21 Z 0.000010 -0.000683 0.007086 -0.001411 0.000347 374 CL22 S 0.001639 0.000391 0.000052 -0.000047 0.002330 375 CL22 S 0.004720 0.000991 0.000138 -0.000148 0.006926 376 CL22 S -0.009870 -0.000604 -0.000148 0.000445 -0.016837 377 CL22 S -0.021598 -0.013731 -0.001507 -0.000175 -0.017160 378 CL22 S 0.023560 -0.012010 -0.000883 -0.002410 0.070734 379 CL22 S 0.233772 0.195906 0.022083 0.006330 0.026284 380 CL22 X -0.018471 -0.000994 0.000043 -0.000570 0.017003 381 CL22 Y -0.008322 -0.003009 -0.000025 -0.000290 0.007026 382 CL22 Z -0.000381 0.001038 -0.012780 0.013425 0.000489 383 CL22 X -0.002777 -0.000429 -0.000017 -0.000107 0.002947 384 CL22 Y -0.001024 -0.000194 0.000036 -0.000033 0.000249 385 CL22 Z -0.000053 0.000267 -0.003151 0.003038 0.000119 386 CL22 X 0.019207 0.003116 0.000119 0.000740 -0.020646 387 CL22 Y 0.006327 0.001006 -0.000271 0.000229 -0.001849 388 CL22 Z 0.000365 -0.001838 0.021799 -0.021039 -0.000827 389 CL22 X 0.042901 -0.005757 -0.000831 0.001177 -0.036188 390 CL22 Y 0.038856 0.009250 0.000983 -0.000193 -0.026741 391 CL22 Z 0.001065 0.001429 -0.013286 0.004324 0.000410 392 CL22 X -0.037496 -0.025554 -0.000920 -0.000162 -0.031709 393 CL22 Y 0.127955 0.160124 0.016937 0.007675 0.029717 394 CL22 Z 0.000711 -0.013764 0.162182 -0.144468 -0.004849 395 CL22 XX -0.001214 0.004152 0.000256 0.000696 -0.017630 396 CL22 YY -0.010784 -0.037090 -0.003258 -0.003251 0.044050 397 CL22 ZZ -0.002594 -0.009689 -0.001147 -0.000728 0.017507 398 CL22 XY -0.008191 0.013348 0.001115 0.001060 -0.009164 399 CL22 XZ 0.000035 -0.001101 0.015508 -0.014832 -0.000875 400 CL22 YZ -0.000279 0.003614 -0.042548 0.039395 0.001450 401 CL23 S 0.001604 -0.000378 0.000036 -0.000005 0.002366 402 CL23 S 0.004617 -0.000954 0.000118 -0.000019 0.007031 403 CL23 S -0.009651 0.000527 -0.000404 0.000075 -0.017089 404 CL23 S -0.021150 0.013564 0.000448 -0.000139 -0.017451 405 CL23 S 0.022961 0.012242 0.002705 -0.000226 0.071769 406 CL23 S 0.229221 -0.194895 -0.014185 -0.001811 0.027719 407 CL23 X 0.018374 -0.000920 -0.000507 -0.000079 -0.017111 408 CL23 Y 0.008279 -0.002917 -0.000187 0.000180 -0.007058 409 CL23 Z 0.000653 0.001793 -0.012417 -0.013608 0.000001 410 CL23 X 0.002764 -0.000420 -0.000108 -0.000020 -0.002973 411 CL23 Y 0.001020 -0.000179 0.000030 0.000053 -0.000248 412 CL23 Z 0.000104 0.000436 -0.003069 -0.003085 0.000011 413 CL23 X -0.019115 0.003048 0.000761 0.000159 0.020822 414 CL23 Y -0.006318 0.000907 -0.000223 -0.000381 0.001847 415 CL23 Z -0.000710 -0.003010 0.021230 0.021367 -0.000075 416 CL23 X -0.042704 -0.005976 0.000293 -0.000493 0.036301 417 CL23 Y -0.038356 0.009033 0.001743 0.001288 0.026648 418 CL23 Z -0.001390 0.001618 -0.013166 -0.004591 0.000404 419 CL23 X 0.036653 -0.024939 -0.001435 -0.001953 0.032875 420 CL23 Y -0.125595 0.159325 0.009771 -0.003294 -0.029993 421 CL23 Z -0.002991 -0.021538 0.158163 0.146998 -0.002952 422 CL23 XX -0.001021 -0.004138 -0.000795 0.000198 -0.017946 423 CL23 YY -0.010783 0.036992 0.003111 -0.001432 0.044706 424 CL23 ZZ -0.002588 0.009675 0.001597 0.000333 0.017725 425 CL23 XY -0.008051 -0.013359 -0.001229 0.000349 -0.009350 426 CL23 XZ 0.000120 0.001964 -0.015115 -0.015087 -0.000178 427 CL23 YZ -0.000790 -0.005683 0.041482 0.040049 -0.000519 428 H 24 S -0.014113 0.009720 0.001688 0.000249 -0.007407 429 H 24 S -0.137948 0.010082 0.001618 0.002238 -0.086176 430 H 24 S -1.087304 -0.414664 -0.036420 -0.025362 -0.108593 431 H 24 X 0.004494 -0.001136 -0.000355 0.000112 -0.005137 432 H 24 Y -0.009590 -0.005265 -0.000189 -0.000568 0.002387 433 H 24 Z -0.000033 -0.001306 0.014109 -0.011500 -0.000451 434 H 25 S -0.013912 -0.009822 -0.002119 -0.000157 -0.007001 435 H 25 S -0.135833 -0.010157 -0.006531 0.000605 -0.085717 436 H 25 S -1.077599 0.416702 0.025752 0.005048 -0.105744 437 H 25 X -0.004466 -0.001105 -0.000228 -0.000208 0.005157 438 H 25 Y 0.009566 -0.005274 -0.000283 -0.000016 -0.002596 439 H 25 Z 0.000017 -0.001895 0.013844 0.011763 0.000040 440 H 26 S -0.003154 -0.008583 -0.000225 -0.001226 0.016143 441 H 26 S -0.106072 -0.041200 -0.003918 -0.004388 0.000849 442 H 26 S -0.801467 0.110778 0.005340 0.008165 -0.241753 443 H 26 X -0.004233 0.002328 0.000128 0.000223 0.002075 444 H 26 Y 0.005694 -0.003089 -0.000278 -0.000194 0.002784 445 H 26 Z -0.000045 -0.001175 0.012747 -0.010672 -0.000350 446 H 27 S -0.003156 0.008755 -0.000008 -0.001173 0.016484 447 H 27 S -0.104757 0.042255 -0.002427 -0.004246 0.001624 448 H 27 S -0.791236 -0.111631 -0.017435 0.002449 -0.244573 449 H 27 X 0.004186 0.002397 -0.000146 -0.000198 -0.002088 450 H 27 Y -0.005632 -0.003108 -0.000379 -0.000079 -0.002882 451 H 27 Z -0.000044 -0.001719 0.012467 0.010883 0.000048 452 H 28 S 0.001230 0.015821 0.001882 0.000767 0.000963 453 H 28 S 0.082656 0.051656 0.007147 0.002377 0.048341 454 H 28 S 1.158690 -0.062734 -0.014926 0.005555 0.153387 455 H 28 X 0.008546 0.003044 0.000412 0.000016 0.006726 456 H 28 Y 0.008584 -0.002979 -0.000431 0.000009 -0.005934 457 H 28 Z 0.000065 0.001088 -0.011415 0.010195 0.000408 458 H 29 S 0.001370 -0.015714 -0.002481 -0.000519 0.001125 459 H 29 S 0.081167 -0.051182 -0.008999 -0.005349 0.049525 460 H 29 S 1.144110 0.062935 0.020279 -0.004246 0.147446 461 H 29 X -0.008480 0.003050 0.000221 0.000107 -0.006831 462 H 29 Y -0.008529 -0.002963 -0.000361 -0.000193 0.006136 463 H 29 Z -0.000091 0.001755 -0.011101 -0.010343 -0.000111 464 O 30 S 0.006991 -0.003738 -0.000534 0.000526 -0.024492 465 O 30 S 0.012217 -0.006613 -0.000985 0.000952 -0.044460 466 O 30 X 0.022263 -0.026496 -0.002670 -0.000923 -0.007972 467 O 30 Y 0.013426 -0.002297 0.000404 -0.000680 0.049443 468 O 30 Z 0.000710 -0.002247 0.037506 -0.059086 -0.001174 469 O 30 S -0.033257 0.014843 0.001701 -0.002139 0.094826 470 O 30 X 0.030972 -0.034271 -0.003549 -0.001099 -0.008952 471 O 30 Y 0.020350 -0.003923 0.000148 -0.000627 0.056566 472 O 30 Z 0.000987 -0.002616 0.045610 -0.076427 -0.001524 473 O 30 S -0.142063 0.101846 0.022409 -0.018814 0.992773 474 O 30 X 0.047229 -0.067677 -0.007082 -0.003986 -0.039009 475 O 30 Y -0.007562 0.050895 0.010559 -0.004761 0.355669 476 O 30 Z 0.001486 -0.007252 0.118885 -0.173651 -0.002540 477 O 30 XX 0.004494 0.000990 -0.000102 0.000495 -0.019959 478 O 30 YY 0.000549 -0.001566 -0.000349 0.000185 -0.008491 479 O 30 ZZ 0.002013 -0.003862 -0.000734 0.000313 -0.017870 480 O 30 XY 0.003148 -0.000230 0.000111 -0.000059 0.002850 481 O 30 XZ -0.000070 -0.000072 0.000385 -0.000081 -0.000002 482 O 30 YZ -0.000148 0.000368 -0.004698 0.006093 0.000226 106 107 108 109 110 0.1887 0.2099 0.2137 0.2178 0.2285 A A A A A 1 O 1 S 0.009794 -0.012321 0.002499 -0.012215 0.004232 2 O 1 S 0.018635 -0.021241 0.005974 -0.022487 0.006719 3 O 1 X 0.008181 -0.032574 0.018002 -0.006356 -0.020600 4 O 1 Y 0.015231 -0.019928 0.012463 -0.007668 0.009535 5 O 1 Z -0.000413 0.000440 0.001739 -0.000156 0.000701 6 O 1 S -0.027799 0.059967 0.005433 0.042113 -0.027330 7 O 1 X 0.011022 -0.042611 0.034896 0.004455 -0.036781 8 O 1 Y 0.011881 -0.023950 0.009333 0.000384 0.015357 9 O 1 Z -0.000297 0.000611 0.001964 -0.000548 0.000971 10 O 1 S -0.521487 0.299323 -0.264349 0.603954 -0.031753 11 O 1 X 0.024253 -0.095044 -0.021798 -0.068009 -0.029738 12 O 1 Y 0.159497 -0.122302 0.152457 -0.191034 0.025047 13 O 1 Z -0.002448 0.001324 0.006565 0.001571 0.001943 14 O 1 XX 0.010999 -0.003660 0.005993 -0.012071 -0.001043 15 O 1 YY 0.008746 -0.001224 0.005865 -0.004470 -0.002926 16 O 1 ZZ 0.010343 -0.003833 0.010975 -0.010519 -0.000987 17 O 1 XY -0.002380 -0.004516 0.000851 -0.000352 0.002162 18 O 1 XZ 0.000051 -0.000033 0.000107 0.000004 -0.000058 19 O 1 YZ -0.000017 0.000010 0.000279 -0.000071 0.000083 20 N 2 S -0.024116 0.025460 0.001065 -0.004510 0.006070 21 N 2 S -0.043897 0.045347 0.009712 -0.004595 0.008910 22 N 2 X 0.056275 -0.101216 0.014366 0.043654 -0.027017 23 N 2 Y -0.003455 0.006285 0.041091 0.015012 -0.027838 24 N 2 Z 0.000007 0.000252 0.001839 0.000359 -0.000319 25 N 2 S 0.062699 -0.085977 0.141956 0.075831 -0.057186 26 N 2 X 0.060868 -0.131760 -0.009293 0.057716 -0.032903 27 N 2 Y -0.010812 0.005433 0.027278 0.014352 -0.024428 28 N 2 Z -0.000071 0.000682 0.003118 0.000808 -0.000326 29 N 2 S 1.392056 -1.280583 -2.466476 -0.738820 0.346679 30 N 2 X 0.633461 -0.697460 0.168749 0.015509 -0.135852 31 N 2 Y -0.227790 0.229202 1.125630 0.464578 -0.429283 32 N 2 Z 0.000223 -0.001180 -0.000527 0.001115 -0.001386 33 N 2 XX -0.025198 0.025096 0.024057 -0.003503 0.010247 34 N 2 YY -0.009083 0.006227 0.032813 0.023356 -0.016371 35 N 2 ZZ -0.026373 0.015723 0.066747 0.025815 -0.013096 36 N 2 XY -0.009239 0.010790 0.011812 0.008894 -0.000777 37 N 2 XZ 0.000380 0.000096 0.000401 -0.000016 -0.000031 38 N 2 YZ 0.000318 -0.000060 0.000353 -0.000171 0.000040 39 N 3 S 0.024070 0.025503 0.001017 0.004386 0.006124 40 N 3 S 0.043724 0.045411 0.009738 0.004583 0.009111 41 N 3 X 0.055816 0.102183 -0.015240 0.042618 0.027814 42 N 3 Y -0.003775 -0.005892 -0.041564 0.014150 0.028565 43 N 3 Z -0.000104 -0.000030 -0.001577 0.001031 0.000359 44 N 3 S -0.064274 -0.086317 0.144062 -0.071494 -0.055371 45 N 3 X 0.060027 0.132872 0.008023 0.057190 0.033519 46 N 3 Y -0.011489 -0.004938 -0.027890 0.013825 0.025354 47 N 3 Z -0.000152 -0.000352 -0.002632 0.001622 0.000208 48 N 3 S -1.362741 -1.279225 -2.495565 0.681191 0.313239 49 N 3 X 0.630732 0.702966 -0.164038 0.004991 0.152426 50 N 3 Y -0.218151 -0.224709 -1.139556 0.438671 0.426171 51 N 3 Z -0.001176 0.001342 0.001612 0.003978 0.001917 52 N 3 XX 0.024563 0.025297 0.024071 0.004149 0.010744 53 N 3 YY 0.009013 0.006007 0.033513 -0.022637 -0.016061 54 N 3 ZZ 0.025554 0.015615 0.067678 -0.024152 -0.012136 55 N 3 XY 0.009276 0.010578 0.012117 -0.008665 -0.000880 56 N 3 XZ 0.000131 0.000200 0.000608 -0.000088 0.000040 57 N 3 YZ -0.000004 -0.000073 0.000508 -0.000071 -0.000007 58 C 4 S 0.026203 0.003873 0.012027 -0.009409 0.010467 59 C 4 S 0.046246 0.006481 0.014953 -0.016511 0.018911 60 C 4 X 0.044681 0.007195 0.001639 -0.009884 -0.040377 61 C 4 Y 0.009262 0.032997 0.046493 0.026626 0.008310 62 C 4 Z -0.001994 -0.000281 -0.002833 0.000724 0.000379 63 C 4 S -0.100164 -0.020051 -0.133509 0.056450 -0.029456 64 C 4 X 0.054687 0.025593 0.007593 -0.016816 -0.069517 65 C 4 Y -0.007719 0.065805 0.086705 0.086393 -0.006340 66 C 4 Z -0.002724 -0.000998 -0.004767 0.000841 0.000985 67 C 4 S -0.656362 -0.144772 0.591624 -0.383542 -0.733985 68 C 4 X -0.524710 -0.107096 -0.314010 1.255092 -0.246206 69 C 4 Y -0.072229 0.302736 2.886377 0.500875 -0.330130 70 C 4 Z -0.002007 0.002778 -0.013075 -0.010386 0.002743 71 C 4 XX 0.064764 -0.009248 -0.042141 -0.024473 0.013729 72 C 4 YY -0.008594 0.013411 -0.022277 0.001136 0.009796 73 C 4 ZZ -0.011306 0.000802 0.004251 0.015218 -0.004520 74 C 4 XY 0.020362 -0.008012 0.010112 0.003538 -0.010613 75 C 4 XZ -0.000837 0.000232 0.000003 0.000724 -0.000113 76 C 4 YZ -0.000812 -0.000099 -0.000248 0.000283 -0.000436 77 C 5 S -0.026741 0.004118 0.011642 0.009865 0.010500 78 C 5 S -0.047052 0.006893 0.014277 0.017133 0.018900 79 C 5 X 0.044734 -0.007114 -0.001130 -0.009315 0.041251 80 C 5 Y 0.009210 -0.032495 -0.047057 0.025384 -0.007650 81 C 5 Z 0.000227 0.000182 0.003556 -0.001230 -0.000507 82 C 5 S 0.104558 -0.021448 -0.131402 -0.060747 -0.030273 83 C 5 X 0.054548 -0.025564 -0.006869 -0.015927 0.070052 84 C 5 Y -0.008263 -0.064651 -0.089029 0.084449 0.006762 85 C 5 Z 0.000966 0.000944 0.006631 -0.002465 -0.001497 86 C 5 S 0.644462 -0.145516 0.582053 0.393087 -0.735706 87 C 5 X -0.522119 0.116421 0.274763 1.266522 0.239752 88 C 5 Y -0.041011 -0.297222 -2.899237 0.419918 0.329090 89 C 5 Z 0.008588 -0.003851 0.013126 -0.018546 -0.003016 90 C 5 XX -0.063846 -0.009111 -0.043161 0.023467 0.012415 91 C 5 YY 0.008528 0.013475 -0.022180 -0.001846 0.010011 92 C 5 ZZ 0.011637 0.000614 0.004733 -0.015178 -0.004415 93 C 5 XY -0.020165 -0.007971 0.010129 -0.003301 -0.010359 94 C 5 XZ 0.000842 0.000167 0.000567 -0.000640 0.000029 95 C 5 YZ 0.000122 -0.000139 -0.000711 0.000134 -0.000447 96 C 6 S 0.008402 -0.014656 -0.000557 -0.012177 0.025623 97 C 6 S 0.019450 -0.026390 -0.004924 -0.024681 0.044411 98 C 6 X -0.003039 -0.040346 0.026270 0.036445 -0.027152 99 C 6 Y 0.029540 0.004411 0.050924 0.044413 0.010131 100 C 6 Z -0.003331 -0.000310 0.000306 0.001917 -0.001764 101 C 6 S 0.049067 0.042239 -0.047303 -0.028670 -0.094716 102 C 6 X -0.002035 -0.059211 0.001677 0.032814 -0.009560 103 C 6 Y 0.062215 -0.006494 0.056431 0.055552 0.032009 104 C 6 Z -0.005097 -0.000211 0.000405 0.002980 -0.002579 105 C 6 S -1.250578 0.612616 0.742072 2.050725 -0.833891 106 C 6 X -0.562849 0.582541 2.584979 0.916621 -1.305099 107 C 6 Y -0.197460 0.193928 -0.183886 0.038364 -0.145628 108 C 6 Z -0.020624 0.000762 0.011629 0.017356 -0.016510 109 C 6 XX 0.065096 0.001879 -0.024758 -0.040010 0.040545 110 C 6 YY 0.011549 -0.038918 -0.035829 -0.020158 -0.003859 111 C 6 ZZ 0.006389 0.005436 0.001255 -0.012943 -0.004275 112 C 6 XY 0.017978 -0.021157 0.032981 0.027038 0.007759 113 C 6 XZ 0.000101 0.000197 0.000145 -0.000121 0.000317 114 C 6 YZ -0.000185 -0.000124 -0.000502 0.000019 -0.000050 115 C 7 S -0.008606 -0.014475 -0.000981 0.012547 0.025743 116 C 7 S -0.019715 -0.026068 -0.005790 0.025218 0.044452 117 C 7 X -0.003011 0.040561 -0.026961 0.035558 0.027301 118 C 7 Y 0.028980 -0.004033 -0.051744 0.042618 -0.009684 119 C 7 Z 0.000062 0.001631 0.001820 0.000560 0.001223 120 C 7 S -0.047000 0.041685 -0.048276 0.025822 -0.098358 121 C 7 X -0.002011 0.059393 -0.002075 0.032206 0.009702 122 C 7 Y 0.061413 0.007103 -0.057246 0.053088 -0.031277 123 C 7 Z 0.000086 0.002372 0.003760 0.000617 0.001312 124 C 7 S 1.240161 0.594917 0.803143 -2.038636 -0.787259 125 C 7 X -0.557123 -0.580378 -2.616854 0.863172 1.284702 126 C 7 Y -0.208842 -0.198665 0.185120 0.045561 0.156810 127 C 7 Z -0.002525 0.004280 -0.014393 0.011040 0.017863 128 C 7 XX -0.064347 0.002144 -0.026109 0.039756 0.039334 129 C 7 YY -0.011337 -0.038873 -0.036634 0.019351 -0.004650 130 C 7 ZZ -0.006300 0.005459 0.000851 0.012828 -0.004731 131 C 7 XY -0.017996 -0.021603 0.033698 -0.025797 0.008093 132 C 7 XZ -0.000638 0.000015 -0.000444 0.000388 0.000429 133 C 7 YZ 0.000009 0.000163 -0.000308 0.000083 0.000127 134 C 8 S 0.020426 -0.007214 0.023902 0.035082 -0.024518 135 C 8 S 0.037358 -0.014070 0.036482 0.057020 -0.040543 136 C 8 X 0.041250 -0.080210 0.008946 0.014455 -0.021565 137 C 8 Y 0.000883 0.043611 0.031660 -0.012465 0.033558 138 C 8 Z 0.002230 0.000350 -0.000642 -0.001154 0.000963 139 C 8 S -0.066345 -0.002089 -0.179307 -0.188503 0.130854 140 C 8 X 0.080872 -0.122124 0.023863 0.049493 -0.054039 141 C 8 Y -0.014290 0.068228 0.044431 -0.024159 0.045568 142 C 8 Z 0.003661 0.000630 -0.000499 -0.001416 0.001250 143 C 8 S -0.645048 0.205864 -0.202701 -1.368551 0.924824 144 C 8 X 1.242936 -1.615115 -1.387611 -0.826077 0.452348 145 C 8 Y 0.036252 -0.231900 -1.258085 -0.436464 0.728177 146 C 8 Z 0.011253 -0.000922 -0.012200 -0.011204 0.008666 147 C 8 XX 0.042756 -0.061188 -0.012172 0.008581 -0.004444 148 C 8 YY 0.015250 0.026945 -0.021373 -0.013398 -0.001289 149 C 8 ZZ -0.013952 0.008760 -0.008561 -0.008035 0.008872 150 C 8 XY 0.020895 -0.009180 -0.028163 -0.023718 0.004643 151 C 8 XZ -0.000201 -0.000377 -0.000689 -0.000097 0.000012 152 C 8 YZ 0.000685 -0.000085 0.000180 -0.000325 0.000306 153 C 9 S -0.020005 -0.007486 0.024886 -0.034548 -0.024496 154 C 9 S -0.036618 -0.014514 0.038051 -0.056200 -0.040602 155 C 9 X 0.041397 0.081070 -0.009273 0.014062 0.022113 156 C 9 Y 0.001094 -0.043334 -0.031286 -0.013537 -0.033854 157 C 9 Z -0.000457 -0.001610 -0.000513 -0.001358 -0.001332 158 C 9 S 0.064694 -0.000544 -0.185058 0.184686 0.129504 159 C 9 X 0.080255 0.123757 -0.025104 0.048858 0.054641 160 C 9 Y -0.013596 -0.067979 -0.043745 -0.025505 -0.046173 161 C 9 Z -0.000989 -0.002844 -0.001443 -0.001482 -0.002058 162 C 9 S 0.619726 0.207616 -0.241432 1.369839 0.930928 163 C 9 X 1.237472 1.622539 1.423712 -0.805133 -0.405276 164 C 9 Y 0.028055 0.231969 1.273692 -0.413675 -0.715413 165 C 9 Z 0.001549 -0.004707 0.005444 -0.013569 -0.009538 166 C 9 XX -0.042573 -0.061314 -0.012265 -0.008330 -0.004879 167 C 9 YY -0.014697 0.027116 -0.021838 0.012519 -0.002207 168 C 9 ZZ 0.013753 0.008902 -0.008762 0.007800 0.009020 169 C 9 XY -0.020723 -0.008671 -0.028937 0.023064 0.004474 170 C 9 XZ -0.000478 -0.000532 -0.001016 0.000202 -0.000104 171 C 9 YZ -0.000225 -0.000160 0.000162 0.000186 0.000160 172 C 10 S -0.021295 0.015384 -0.004434 0.002774 -0.022276 173 C 10 S -0.033061 0.025413 -0.012668 0.002225 -0.035970 174 C 10 X 0.043533 -0.059408 0.041331 0.027046 0.022810 175 C 10 Y 0.055187 0.007645 0.003178 -0.021124 0.034528 176 C 10 Z 0.003012 0.000113 0.001329 -0.001297 0.000876 177 C 10 S 0.140066 -0.093138 -0.097605 -0.040208 0.145763 178 C 10 X 0.056964 -0.083284 0.070003 0.072242 0.043319 179 C 10 Y 0.109943 0.026233 -0.040923 -0.061235 0.050781 180 C 10 Z 0.004617 0.000093 0.002704 -0.002386 0.000477 181 C 10 S 0.128040 0.095610 2.925613 0.087111 -0.275418 182 C 10 X -0.032831 -0.219276 -0.518656 -0.162319 -0.230432 183 C 10 Y 0.789510 0.335155 0.656434 -0.851711 -0.059456 184 C 10 Z 0.017327 0.002343 0.009875 -0.008511 0.009009 185 C 10 XX -0.012312 -0.004794 -0.034093 -0.017395 -0.008241 186 C 10 YY 0.037941 0.008901 -0.037225 -0.018623 0.010804 187 C 10 ZZ 0.001318 -0.010492 -0.011270 0.006260 0.015297 188 C 10 XY -0.004185 0.019199 0.008900 -0.006345 -0.003761 189 C 10 XZ -0.000410 -0.000115 0.000469 0.000152 -0.000370 190 C 10 YZ -0.000241 0.000064 -0.000308 0.000270 -0.000227 191 C 11 S 0.021285 0.015383 -0.004194 -0.003307 -0.022117 192 C 11 S 0.033102 0.025425 -0.012334 -0.003261 -0.035781 193 C 11 X 0.042757 0.059812 -0.041724 0.025003 -0.022908 194 C 11 Y 0.054790 -0.007857 -0.002331 -0.021650 -0.033675 195 C 11 Z 0.000291 -0.000117 -0.003831 0.000903 -0.001094 196 C 11 S -0.138803 -0.093080 -0.099389 0.039760 0.144159 197 C 11 X 0.055794 0.084131 -0.071755 0.068822 -0.044222 198 C 11 Y 0.108546 -0.026699 0.042953 -0.060500 -0.048555 199 C 11 Z 0.000137 0.000131 -0.007647 0.001808 -0.001189 200 C 11 S -0.146803 0.100760 2.924862 -0.003310 -0.275720 201 C 11 X -0.048708 0.215754 0.524311 -0.145072 0.239573 202 C 11 Y 0.773187 -0.340841 -0.631320 -0.866128 0.074979 203 C 11 Z 0.003185 -0.004013 -0.024885 -0.000330 -0.005360 204 C 11 XX 0.012276 -0.004661 -0.034476 0.016262 -0.008415 205 C 11 YY -0.037067 0.009014 -0.037816 0.017591 0.009949 206 C 11 ZZ -0.001352 -0.010547 -0.011085 -0.006356 0.015407 207 C 11 XY 0.004079 0.019340 0.008788 0.006387 -0.003704 208 C 11 XZ 0.000208 -0.000207 -0.000136 0.000023 -0.000333 209 C 11 YZ -0.000027 -0.000034 -0.000266 0.000074 -0.000164 210 C 12 S -0.026702 0.003038 -0.011045 0.001820 -0.030809 211 C 12 S -0.043067 0.004901 -0.018718 0.001962 -0.051545 212 C 12 X -0.010099 -0.034350 0.045177 0.064515 -0.023599 213 C 12 Y 0.020939 -0.010247 0.020136 0.011811 0.038792 214 C 12 Z 0.002193 -0.000222 0.000097 -0.000225 0.000475 215 C 12 S 0.134187 0.002891 0.066406 -0.030879 0.135426 216 C 12 X -0.016180 -0.028066 0.053587 0.069385 -0.028584 217 C 12 Y -0.001215 -0.018206 -0.007276 -0.003350 0.029998 218 C 12 Z 0.003672 -0.000497 -0.001380 -0.001072 0.000767 219 C 12 S 1.762156 -1.044894 -0.841525 0.024348 2.267395 220 C 12 X -0.002446 -0.034758 2.067806 1.585133 -0.372316 221 C 12 Y 0.772425 -0.371005 0.281463 0.564656 0.699507 222 C 12 Z 0.008985 0.004259 0.030735 0.014022 -0.001007 223 C 12 XX -0.012027 -0.008153 -0.000298 0.014992 -0.037208 224 C 12 YY 0.019630 0.001211 -0.004699 -0.021444 0.021987 225 C 12 ZZ 0.001965 0.009285 0.006282 -0.007218 0.003692 226 C 12 XY -0.028669 0.013020 -0.039237 -0.029217 -0.012297 227 C 12 XZ 0.000388 -0.000311 -0.000217 0.000004 -0.000337 228 C 12 YZ -0.000794 0.000117 -0.000520 -0.000199 -0.000196 229 C 13 S 0.026566 0.003065 -0.011019 -0.002519 -0.031156 230 C 13 S 0.042866 0.004946 -0.018715 -0.003137 -0.052189 231 C 13 X -0.009797 0.035294 -0.047319 0.063298 0.022029 232 C 13 Y 0.021174 0.010308 -0.020807 0.010686 -0.040526 233 C 13 Z 0.000218 0.000110 -0.000984 0.000261 -0.000215 234 C 13 S -0.133455 0.002992 0.065614 0.034361 0.136282 235 C 13 X -0.016001 0.029138 -0.056139 0.068209 0.026628 236 C 13 Y -0.000437 0.018084 0.007044 -0.003629 -0.031604 237 C 13 Z 0.001035 0.000570 -0.000640 -0.000046 -0.000412 238 C 13 S -1.745694 -1.054459 -0.845659 -0.012798 2.274415 239 C 13 X 0.003459 0.052130 -2.116836 1.528352 0.331605 240 C 13 Y 0.768192 0.379295 -0.298846 0.543236 -0.723891 241 C 13 Z -0.006048 -0.006754 -0.028183 0.013263 0.005838 242 C 13 XX 0.012052 -0.008284 -0.000008 -0.015246 -0.037496 243 C 13 YY -0.019444 0.001250 -0.005361 0.021448 0.021265 244 C 13 ZZ -0.001968 0.009382 0.006150 0.007348 0.003736 245 C 13 XY 0.028476 0.013437 -0.039978 0.027729 -0.012675 246 C 13 XZ 0.000278 0.000004 0.000231 -0.000209 -0.000286 247 C 13 YZ 0.000349 0.000166 -0.000685 0.000154 -0.000232 248 C 14 S -0.014924 0.016131 0.001127 -0.007838 -0.001508 249 C 14 S -0.022475 0.024724 -0.000221 -0.015332 -0.002107 250 C 14 X -0.001195 -0.020340 0.032478 0.009231 0.041211 251 C 14 Y -0.055560 0.025698 0.015167 0.007249 -0.000857 252 C 14 Z -0.001027 -0.000495 0.000747 0.000693 -0.000298 253 C 14 S 0.123047 -0.131493 -0.068191 -0.013201 0.016190 254 C 14 X 0.008167 -0.033054 0.034427 0.052961 0.021811 255 C 14 Y -0.075027 0.071328 0.009759 0.008559 0.027226 256 C 14 Z -0.001153 -0.000439 0.000716 0.000751 -0.000343 257 C 14 S -0.552978 0.459969 1.781561 1.183231 -0.506945 258 C 14 X -0.141053 -0.338146 -0.262554 -0.648555 1.031022 259 C 14 Y 0.194373 -0.595868 -0.763053 -0.459728 0.099771 260 C 14 Z -0.005727 -0.006413 0.002455 0.001616 0.002169 261 C 14 XX -0.007111 0.027149 -0.004051 -0.012717 -0.001809 262 C 14 YY 0.026155 -0.045933 -0.014244 -0.011578 0.000641 263 C 14 ZZ 0.011011 -0.009439 -0.015310 -0.012906 0.005823 264 C 14 XY -0.013010 0.006291 0.006944 -0.014286 0.028301 265 C 14 XZ -0.000279 0.000313 0.000130 0.000008 -0.000131 266 C 14 YZ -0.000341 -0.000126 0.000344 0.000292 -0.000133 267 C 15 S 0.014678 0.016072 0.000916 0.007672 -0.001741 268 C 15 S 0.022073 0.024615 -0.000670 0.015024 -0.002606 269 C 15 X -0.000813 0.020522 -0.032866 0.007558 -0.042753 270 C 15 Y -0.055002 -0.025339 -0.015557 0.007256 0.000633 271 C 15 Z 0.000327 0.001204 0.000099 0.000556 0.000328 272 C 15 S -0.121570 -0.131545 -0.069331 0.012863 0.014634 273 C 15 X 0.007896 0.033689 -0.035961 0.051344 -0.023420 274 C 15 Y -0.074521 -0.071047 -0.010381 0.008907 -0.028186 275 C 15 Z 0.000298 0.000613 -0.000088 0.000988 0.000702 276 C 15 S 0.547543 0.468384 1.828852 -1.142462 -0.446793 277 C 15 X -0.132509 0.330099 0.277651 -0.657688 -1.051372 278 C 15 Y 0.193967 0.603118 0.783991 -0.444085 -0.070380 279 C 15 Z 0.002703 0.016618 0.006645 -0.002223 -0.005374 280 C 15 XX 0.007065 0.027084 -0.004504 0.012331 -0.002567 281 C 15 YY -0.026140 -0.046138 -0.014850 0.011619 -0.000057 282 C 15 ZZ -0.010917 -0.009398 -0.015793 0.012639 0.005415 283 C 15 XY 0.012610 0.006239 0.006677 0.014686 0.028889 284 C 15 XZ 0.000220 0.000493 0.000123 -0.000059 -0.000114 285 C 15 YZ -0.000017 -0.000426 0.000063 -0.000010 0.000194 286 C 16 S 0.016387 -0.010223 0.017185 0.020816 -0.001842 287 C 16 S 0.028552 -0.018388 0.029258 0.035640 -0.002781 288 C 16 X 0.032581 -0.018017 0.042335 0.046885 -0.002614 289 C 16 Y 0.018466 0.002182 0.028752 -0.008904 0.068001 290 C 16 Z -0.000776 -0.000596 0.000841 0.001295 -0.000648 291 C 16 S -0.048374 0.024809 -0.059980 -0.064529 0.016028 292 C 16 X 0.031680 -0.022509 0.031159 0.054197 -0.005289 293 C 16 Y 0.008994 0.013402 0.011250 -0.028290 0.062321 294 C 16 Z -0.000846 -0.000972 0.001060 0.001716 -0.000863 295 C 16 S -1.261133 1.097118 -1.064657 -1.920718 -0.086555 296 C 16 X 0.663872 -0.383415 0.296669 0.752886 0.149002 297 C 16 Y 0.401072 0.020176 1.081840 0.396860 1.145818 298 C 16 Z 0.000712 -0.007799 0.001357 0.012520 -0.001849 299 C 16 XX 0.017018 -0.008701 0.004587 0.001677 0.013040 300 C 16 YY 0.006864 -0.013838 0.010505 0.019794 -0.013682 301 C 16 ZZ 0.000385 0.000385 0.003202 0.004558 0.003646 302 C 16 XY 0.015810 -0.010348 0.019672 0.005639 0.033622 303 C 16 XZ -0.000069 -0.000037 0.000206 0.000121 -0.000075 304 C 16 YZ -0.000020 0.000020 0.000267 0.000084 0.000402 305 C 17 S -0.016260 -0.010420 0.017733 -0.020156 -0.001531 306 C 17 S -0.028327 -0.018733 0.030189 -0.034504 -0.002257 307 C 17 X 0.032325 0.018420 -0.043691 0.045411 0.001955 308 C 17 Y 0.018802 -0.001842 -0.028891 -0.010184 -0.069215 309 C 17 Z -0.000262 0.000214 0.000164 0.000747 0.000633 310 C 17 S 0.048064 0.025120 -0.061912 0.062450 0.014998 311 C 17 X 0.031476 0.023078 -0.032826 0.053096 0.004245 312 C 17 Y 0.009623 -0.013151 -0.010848 -0.028883 -0.062773 313 C 17 Z -0.000792 0.000380 0.000340 0.001477 0.001312 314 C 17 S 1.248119 1.120054 -1.113575 1.870474 -0.115970 315 C 17 X 0.655422 0.394405 -0.315673 0.738354 -0.155059 316 C 17 Y 0.404392 -0.011958 -1.098510 0.355762 -1.182440 317 C 17 Z 0.003196 0.001295 0.006419 0.000071 -0.000018 318 C 17 XX -0.016864 -0.008792 0.004536 -0.001330 0.012894 319 C 17 YY -0.006755 -0.014015 0.010939 -0.019375 -0.013437 320 C 17 ZZ -0.000372 0.000277 0.003316 -0.004433 0.003845 321 C 17 XY -0.015889 -0.010462 0.019998 -0.004636 0.034655 322 C 17 XZ -0.000177 -0.000096 -0.000133 0.000171 0.000215 323 C 17 YZ -0.000242 -0.000273 0.000209 -0.000113 0.000270 324 C 18 S 0.003906 -0.009616 0.000025 -0.006584 0.017483 325 C 18 S 0.006830 -0.016569 0.000802 -0.012068 0.030550 326 C 18 X 0.034297 -0.059066 -0.001524 -0.004533 0.019275 327 C 18 Y 0.009241 0.008919 -0.004241 -0.031569 0.056751 328 C 18 Z 0.001417 -0.000049 -0.000117 -0.000575 0.000520 329 C 18 S -0.024792 0.051823 0.015230 0.002205 -0.052006 330 C 18 X 0.011241 -0.033861 -0.001183 -0.018177 0.032110 331 C 18 Y 0.002054 0.020900 0.011218 -0.014661 0.079008 332 C 18 Z 0.002065 0.000193 -0.000179 -0.001079 0.001001 333 C 18 S 0.416184 -0.207781 -0.781800 0.593269 -1.609426 334 C 18 X 0.028002 -0.384242 0.066510 -0.104670 0.227912 335 C 18 Y -0.155717 0.486626 0.153851 -0.568768 0.543946 336 C 18 Z 0.004794 0.000009 -0.001924 -0.003586 0.001166 337 C 18 XX 0.020905 -0.027873 0.013818 0.009052 0.011832 338 C 18 YY -0.011239 0.011097 -0.005818 -0.023788 0.014138 339 C 18 ZZ -0.007683 0.011131 0.006013 -0.006691 0.004451 340 C 18 XY 0.004389 -0.005439 -0.007091 0.003966 -0.030290 341 C 18 XZ 0.000346 -0.000276 0.000151 0.000177 0.000057 342 C 18 YZ 0.000154 0.000003 0.000035 0.000077 -0.000377 343 C 19 S -0.003967 -0.009562 -0.000093 0.006817 0.017840 344 C 19 S -0.006959 -0.016491 0.000571 0.012499 0.031158 345 C 19 X 0.034281 0.058870 0.001812 -0.005381 -0.019952 346 C 19 Y 0.009502 -0.009052 0.004825 -0.031732 -0.057427 347 C 19 Z 0.001017 0.000879 -0.000523 -0.000403 -0.001258 348 C 19 S 0.024458 0.051625 0.015008 -0.002551 -0.053121 349 C 19 X 0.011468 0.033349 0.001615 -0.018835 -0.033512 350 C 19 Y 0.002357 -0.020944 -0.011346 -0.015400 -0.080913 351 C 19 Z 0.001722 0.001570 -0.000231 -0.000436 -0.001229 352 C 19 S -0.400156 -0.218552 -0.777203 -0.630434 -1.663782 353 C 19 X 0.032876 0.377856 -0.064780 -0.114525 -0.245308 354 C 19 Y -0.149067 -0.491586 -0.141327 -0.571011 -0.550742 355 C 19 Z -0.002891 -0.002926 -0.011953 -0.006300 -0.018926 356 C 19 XX -0.020951 -0.028036 0.014034 -0.008183 0.012389 357 C 19 YY 0.010942 0.011068 -0.006477 0.023551 0.013871 358 C 19 ZZ 0.007495 0.011199 0.005876 0.006831 0.004667 359 C 19 XY -0.004276 -0.005417 -0.007176 -0.004400 -0.031086 360 C 19 XZ -0.000395 -0.000610 0.000169 -0.000145 0.000188 361 C 19 YZ -0.000324 -0.000274 -0.000069 0.000133 -0.000065 362 H 20 S 0.002159 -0.009862 -0.037493 -0.021308 0.011218 363 H 20 S 0.160451 -0.127359 -0.329638 -0.280598 0.131512 364 H 20 S -0.034639 -0.318160 -0.219638 0.222833 0.086291 365 H 20 X 0.002903 0.002644 0.001824 0.016385 -0.012576 366 H 20 Y -0.007987 -0.001256 -0.005489 0.020701 -0.006940 367 H 20 Z -0.000289 0.000049 0.000862 0.000288 -0.000082 368 H 21 S -0.001789 -0.009530 -0.038296 0.020524 0.011330 369 H 21 S -0.157042 -0.124714 -0.339717 0.274667 0.127540 370 H 21 S 0.038009 -0.321567 -0.212359 -0.227231 0.088368 371 H 21 X 0.002444 -0.002435 -0.002332 0.016478 0.012598 372 H 21 Y -0.008247 0.001495 0.004826 0.020991 0.006709 373 H 21 Z -0.000179 0.000081 -0.000799 0.000376 0.000142 374 CL22 S 0.002079 0.000815 0.000470 -0.000741 0.002657 375 CL22 S 0.006173 0.002392 0.001614 -0.002103 0.007867 376 CL22 S -0.014971 -0.005502 -0.006216 0.004066 -0.018815 377 CL22 S -0.015531 -0.008007 0.010235 0.011772 -0.021779 378 CL22 S 0.064002 0.020468 0.038225 -0.016402 0.078911 379 CL22 S 0.056093 -0.015057 -0.223863 -0.041316 0.049732 380 CL22 X 0.009629 0.006880 -0.003172 -0.012026 -0.012350 381 CL22 Y 0.003907 0.002099 -0.010819 -0.005396 -0.008381 382 CL22 Z 0.000455 -0.000093 0.000119 -0.000117 -0.000067 383 CL22 X 0.002123 0.000724 0.000650 -0.000480 -0.001222 384 CL22 Y 0.000240 -0.000528 -0.001689 0.000240 -0.002155 385 CL22 Z 0.000093 -0.000005 0.000010 -0.000018 -0.000001 386 CL22 X -0.014853 -0.004968 -0.004108 0.003746 0.009067 387 CL22 Y -0.001717 0.003280 0.011463 -0.001841 0.015282 388 CL22 Z -0.000654 0.000039 -0.000077 0.000127 0.000010 389 CL22 X -0.008991 -0.030370 0.044640 0.081530 0.044402 390 CL22 Y 0.000474 -0.036415 0.044728 0.059718 0.004320 391 CL22 Z -0.000230 0.000550 -0.000452 0.000335 0.000475 392 CL22 X -0.069172 0.057653 -0.274231 -0.342946 -0.005899 393 CL22 Y -0.006291 0.090858 -0.287178 -0.224618 0.072511 394 CL22 Z -0.002917 -0.001357 -0.004402 -0.002403 -0.000300 395 CL22 XX -0.022422 0.009904 -0.024636 -0.033042 0.001079 396 CL22 YY 0.047252 -0.011397 0.074682 0.048834 0.016374 397 CL22 ZZ 0.014412 0.007017 0.020047 -0.002453 0.023258 398 CL22 XY -0.010496 -0.009488 0.022706 0.046809 -0.039009 399 CL22 XZ -0.000749 -0.000021 -0.000327 0.000012 -0.000528 400 CL22 YZ 0.001066 0.000018 0.000727 0.000285 -0.000160 401 CL23 S -0.002052 0.000822 0.000464 0.000779 0.002708 402 CL23 S -0.006095 0.002410 0.001599 0.002222 0.008016 403 CL23 S 0.014778 -0.005521 -0.006197 -0.004413 -0.019137 404 CL23 S 0.015345 -0.008203 0.010394 -0.011713 -0.022406 405 CL23 S -0.063171 0.020433 0.038071 0.018164 0.079881 406 CL23 S -0.055905 -0.013575 -0.224275 0.036574 0.053987 407 CL23 X 0.009278 -0.006892 0.003625 -0.011761 0.013269 408 CL23 Y 0.003716 -0.002163 0.010979 -0.005000 0.008481 409 CL23 Z 0.000241 -0.000028 -0.000283 -0.000295 -0.000109 410 CL23 X 0.002067 -0.000712 -0.000623 -0.000486 0.001305 411 CL23 Y 0.000222 0.000529 0.001692 0.000301 0.002183 412 CL23 Z 0.000033 -0.000011 -0.000058 -0.000027 -0.000015 413 CL23 X -0.014462 0.004892 0.003906 0.003775 -0.009671 414 CL23 Y -0.001591 -0.003290 -0.011475 -0.002260 -0.015478 415 CL23 Z -0.000234 0.000077 0.000405 0.000193 0.000104 416 CL23 X -0.008128 0.030842 -0.047366 0.079395 -0.048839 417 CL23 Y 0.001101 0.037187 -0.046118 0.058009 -0.004085 418 CL23 Z -0.000726 -0.000175 0.000099 0.001434 0.000355 419 CL23 X -0.069542 -0.060741 0.285046 -0.333507 0.017951 420 CL23 Y -0.006891 -0.094487 0.292240 -0.216763 -0.075087 421 CL23 Z 0.001811 0.001665 0.005636 -0.003666 -0.001392 422 CL23 XX 0.022188 0.010309 -0.025597 0.032146 0.000402 423 CL23 YY -0.046658 -0.012278 0.075974 -0.046405 0.016544 424 CL23 ZZ -0.014230 0.006961 0.020078 0.003175 0.023563 425 CL23 XY 0.010398 -0.009858 0.024050 -0.046312 -0.038144 426 CL23 XZ 0.000392 -0.000030 -0.000287 -0.000192 -0.000282 427 CL23 YZ 0.000031 0.000177 0.001320 -0.000474 -0.000151 428 H 24 S 0.025145 -0.050123 -0.010783 0.001956 -0.025123 429 H 24 S 0.056032 -0.201047 -0.000915 0.031521 -0.078507 430 H 24 S 0.138850 0.298886 0.101714 -0.242820 0.390037 431 H 24 X -0.002011 -0.002160 -0.001557 -0.010502 0.011017 432 H 24 Y 0.009849 -0.002435 -0.004961 -0.009952 0.007557 433 H 24 Z -0.000254 -0.000143 0.000132 0.000186 -0.000142 434 H 25 S -0.025167 -0.050339 -0.011113 -0.001962 -0.025950 435 H 25 S -0.056865 -0.201371 -0.000668 -0.029938 -0.079425 436 H 25 S -0.140163 0.306076 0.097351 0.248492 0.402188 437 H 25 X -0.001890 0.002121 0.001849 -0.010557 -0.011152 438 H 25 Y 0.009827 0.002359 0.005319 -0.009936 -0.007480 439 H 25 Z 0.000010 0.000240 0.000027 0.000026 0.000017 440 H 26 S 0.017404 0.003491 -0.001278 -0.004758 0.006111 441 H 26 S 0.051207 0.014700 0.075941 -0.023342 0.035511 442 H 26 S -0.154634 0.049000 -0.058919 -0.237756 0.159250 443 H 26 X 0.000742 0.000196 -0.007114 -0.005783 0.005417 444 H 26 Y 0.006582 -0.004555 0.005294 0.001191 0.016770 445 H 26 Z -0.000236 -0.000036 0.000018 0.000097 -0.000081 446 H 27 S -0.017228 0.003463 -0.001537 0.004757 0.005489 447 H 27 S -0.051288 0.015186 0.075254 0.026084 0.034169 448 H 27 S 0.150764 0.050765 -0.064203 0.236989 0.164424 449 H 27 X 0.000719 -0.000184 0.007298 -0.005592 -0.005384 450 H 27 Y 0.006599 0.004576 -0.005405 0.000830 -0.017187 451 H 27 Z -0.000175 -0.000021 0.000265 -0.000083 -0.000070 452 H 28 S 0.006399 -0.013956 -0.016181 -0.003032 -0.029786 453 H 28 S 0.098806 -0.158635 -0.068198 0.035551 -0.108318 454 H 28 S -0.278824 0.218798 0.078809 0.329841 -0.325708 455 H 28 X 0.003146 -0.003242 0.007944 0.014525 -0.008616 456 H 28 Y -0.013376 0.013872 -0.006935 -0.009942 -0.004960 457 H 28 Z 0.000165 0.000108 0.000104 0.000093 -0.000059 458 H 29 S -0.006211 -0.013808 -0.016506 0.002399 -0.030811 459 H 29 S -0.097222 -0.159173 -0.068632 -0.036709 -0.113616 460 H 29 S 0.281381 0.215248 0.088546 -0.332845 -0.328627 461 H 29 X 0.003070 0.003375 -0.008317 0.014338 0.008458 462 H 29 Y -0.013246 -0.013932 0.007210 -0.009526 0.005248 463 H 29 Z 0.000207 0.000185 -0.000052 -0.000024 -0.000054 464 O 30 S -0.010197 -0.012264 0.002179 0.012436 0.003943 465 O 30 S -0.019375 -0.021140 0.005376 0.022911 0.006183 466 O 30 X 0.007800 0.032503 -0.017969 -0.006911 0.020810 467 O 30 Y 0.015961 0.019871 -0.012313 -0.008285 -0.009063 468 O 30 Z -0.001677 -0.000033 -0.000273 0.000545 -0.000939 469 O 30 S 0.029280 0.059726 0.006456 -0.042715 -0.026334 470 O 30 X 0.010595 0.042659 -0.035286 0.003492 0.037008 471 O 30 Y 0.012686 0.023954 -0.009481 -0.000249 -0.014971 472 O 30 Z -0.002237 -0.000094 0.000090 0.000597 -0.001403 473 O 30 S 0.539016 0.296887 -0.247350 -0.615287 -0.018838 474 O 30 X 0.022467 0.094435 0.023502 -0.067665 0.029686 475 O 30 Y 0.165634 0.121439 -0.147201 -0.196960 -0.020343 476 O 30 Z -0.004392 0.000492 -0.002997 0.001549 -0.002483 477 O 30 XX -0.011359 -0.003612 0.005638 0.012276 -0.001298 478 O 30 YY -0.008896 -0.001211 0.005702 0.004609 -0.003106 479 O 30 ZZ -0.010677 -0.003812 0.010681 0.010877 -0.001250 480 O 30 XY 0.002439 -0.004502 0.000853 0.000441 0.002179 481 O 30 XZ -0.000036 -0.000054 0.000140 -0.000012 -0.000068 482 O 30 YZ 0.000178 0.000041 0.000077 -0.000124 0.000027 111 112 113 114 115 0.2374 0.2450 0.2496 0.2658 0.2752 A A A A A 1 O 1 S 0.010359 -0.007642 -0.010544 -0.015563 0.015176 2 O 1 S 0.019177 -0.012283 -0.019437 -0.026956 0.028373 3 O 1 X 0.033088 0.042526 -0.041839 0.011940 -0.010057 4 O 1 Y 0.034542 -0.014603 -0.027742 -0.031948 0.029830 5 O 1 Z 0.000282 0.000238 -0.000508 -0.000353 0.001062 6 O 1 S -0.037139 0.049823 0.036158 0.072944 -0.046592 7 O 1 X 0.047959 0.058320 -0.055513 0.016565 -0.004476 8 O 1 Y 0.042937 -0.019516 -0.037597 -0.043069 0.035732 9 O 1 Z 0.000477 0.000276 -0.000902 -0.000457 0.001412 10 O 1 S -0.448948 0.041786 0.558594 0.474541 -0.787509 11 O 1 X 0.057706 0.143205 -0.176054 0.003961 -0.057993 12 O 1 Y 0.187975 -0.037934 -0.188971 -0.211928 0.306538 13 O 1 Z 0.000226 0.001160 -0.000208 -0.000978 0.002867 14 O 1 XX 0.007150 0.000523 -0.008503 -0.002525 0.010364 15 O 1 YY 0.006497 0.002747 -0.003673 -0.001441 0.008225 16 O 1 ZZ 0.010244 0.003301 -0.010982 -0.007786 0.019529 17 O 1 XY 0.000359 0.005678 -0.000931 0.001951 -0.005640 18 O 1 XZ 0.000051 0.000014 0.000022 0.000019 0.000148 19 O 1 YZ 0.000126 0.000027 -0.000125 -0.000099 0.000278 20 N 2 S -0.003444 0.008817 0.001352 0.009915 0.003858 21 N 2 S -0.008707 0.016554 0.001337 0.020286 0.004294 22 N 2 X 0.000876 0.031099 0.081845 0.011777 0.036947 23 N 2 Y 0.029980 0.056289 0.015430 0.042798 0.044716 24 N 2 Z -0.000100 0.000283 -0.001133 0.000405 -0.000292 25 N 2 S -0.038968 -0.009577 -0.023460 0.026371 -0.065715 26 N 2 X -0.016847 0.026786 0.108855 0.025874 0.028309 27 N 2 Y 0.037068 0.061855 0.017583 0.036863 0.078757 28 N 2 Z -0.000097 0.000646 -0.001770 0.000128 -0.000483 29 N 2 S 0.933791 -0.797996 0.284004 -1.524275 0.557675 30 N 2 X 0.427924 0.416170 0.510783 -0.151120 0.486970 31 N 2 Y 0.025550 0.557682 0.062878 0.692371 0.052267 32 N 2 Z -0.000530 -0.003452 -0.003631 0.000513 -0.000567 33 N 2 XX -0.012793 -0.012004 -0.016426 0.001519 -0.021724 34 N 2 YY -0.007396 0.024532 0.009521 0.024885 0.002055 35 N 2 ZZ -0.027614 0.017536 -0.006773 0.034230 -0.014951 36 N 2 XY 0.009582 0.006001 0.002297 -0.017377 0.018074 37 N 2 XZ 0.000168 0.000348 -0.000030 -0.000017 0.000158 38 N 2 YZ -0.000073 0.000174 -0.000051 0.000289 -0.000152 39 N 3 S 0.003287 0.008884 -0.001532 0.009859 -0.003842 40 N 3 S 0.008435 0.016690 -0.001678 0.020169 -0.004248 41 N 3 X 0.000411 -0.031022 0.081717 -0.011308 0.036380 42 N 3 Y 0.029706 -0.056400 0.015639 -0.042752 0.044338 43 N 3 Z -0.000093 -0.000078 -0.000541 0.000032 -0.000365 44 N 3 S 0.039728 -0.009485 0.023587 0.026238 0.066074 45 N 3 X -0.017805 -0.026850 0.108573 -0.025004 0.027635 46 N 3 Y 0.036820 -0.062150 0.017756 -0.036889 0.078525 47 N 3 Z 0.000158 -0.000329 -0.000793 0.000811 -0.000235 48 N 3 S -0.930449 -0.806611 -0.266791 -1.517689 -0.563807 49 N 3 X 0.429373 -0.411592 0.510454 0.150127 0.480343 50 N 3 Y 0.023337 -0.557980 0.067804 -0.690935 0.045889 51 N 3 Z -0.002264 0.004388 -0.001954 -0.000219 -0.003390 52 N 3 XX 0.012483 -0.011805 0.016254 0.001417 0.021699 53 N 3 YY 0.007599 0.024513 -0.009678 0.024789 -0.001868 54 N 3 ZZ 0.027593 0.017751 0.006411 0.034067 0.015113 55 N 3 XY -0.009646 0.006005 -0.002332 -0.017266 -0.018169 56 N 3 XZ 0.000145 0.000426 -0.000128 0.000064 0.000018 57 N 3 YZ 0.000294 0.000152 -0.000068 0.000393 0.000364 58 C 4 S -0.011517 -0.018247 -0.001933 -0.013741 -0.049130 59 C 4 S -0.016499 -0.035110 -0.003940 -0.025152 -0.081818 60 C 4 X 0.020968 0.046094 0.014928 0.057899 0.037518 61 C 4 Y 0.009834 0.034293 0.051506 -0.030724 -0.017806 62 C 4 Z -0.000528 -0.001677 0.000047 -0.001335 -0.000865 63 C 4 S 0.089268 0.012245 0.004498 0.022440 0.260104 64 C 4 X 0.022247 0.072339 -0.024474 0.114534 0.038683 65 C 4 Y 0.013167 0.057412 0.080760 -0.044246 -0.022550 66 C 4 Z -0.000507 -0.002660 0.000157 -0.002596 -0.001409 67 C 4 S 0.547118 1.415863 -0.540185 1.046147 1.249682 68 C 4 X -0.473156 0.350044 1.421061 0.310298 0.012602 69 C 4 Y -0.145892 1.115272 0.389840 0.923995 -0.209912 70 C 4 Z 0.002442 -0.012857 -0.011274 -0.008223 -0.001369 71 C 4 XX 0.029103 -0.020817 0.015682 -0.012607 -0.013841 72 C 4 YY 0.008935 -0.051982 -0.024539 -0.030000 -0.000567 73 C 4 ZZ 0.003046 0.003586 0.000993 0.012132 0.020083 74 C 4 XY -0.002523 0.014407 -0.013378 0.021320 0.010435 75 C 4 XZ -0.000396 0.000194 -0.000127 0.000182 0.000578 76 C 4 YZ -0.000131 -0.000208 0.000225 0.000248 0.000004 77 C 5 S 0.011195 -0.018151 0.001921 -0.013991 0.049016 78 C 5 S 0.015974 -0.034969 0.003944 -0.025543 0.081597 79 C 5 X 0.019884 -0.045673 0.014983 -0.058314 0.037099 80 C 5 Y 0.010542 -0.034362 0.051788 0.031317 -0.017790 81 C 5 Z 0.000559 0.001900 -0.001322 0.000923 -0.000232 82 C 5 S -0.087430 0.011508 -0.004066 0.024159 -0.260061 83 C 5 X 0.020429 -0.071897 -0.024294 -0.115128 0.037960 84 C 5 Y 0.013912 -0.057381 0.081089 0.045130 -0.022451 85 C 5 Z 0.001564 0.003198 -0.001487 0.002230 -0.000431 86 C 5 S -0.536718 1.413209 0.538983 1.049752 -1.238304 87 C 5 X -0.480442 -0.347160 1.418265 -0.305079 0.010523 88 C 5 Y -0.133212 -1.117532 0.406925 -0.919465 -0.225967 89 C 5 Z 0.006074 0.013913 -0.022927 0.006277 0.003560 90 C 5 XX -0.029146 -0.021002 -0.015509 -0.012641 0.013696 91 C 5 YY -0.008851 -0.052068 0.024744 -0.029699 0.000190 92 C 5 ZZ -0.002906 0.003551 -0.001063 0.012268 -0.019992 93 C 5 XY 0.002731 0.014115 0.013309 0.021667 -0.010288 94 C 5 XZ 0.000440 0.000226 0.000140 -0.000261 -0.000537 95 C 5 YZ -0.000369 -0.000292 0.000103 0.000124 -0.000431 96 C 6 S -0.029749 0.016473 0.024524 0.001682 -0.028427 97 C 6 S -0.045436 0.027743 0.040930 0.001240 -0.044054 98 C 6 X -0.016409 0.004391 0.042765 -0.012416 0.003746 99 C 6 Y 0.017092 0.026549 0.034846 -0.072891 -0.008140 100 C 6 Z -0.000332 -0.001069 -0.000634 0.000375 0.000478 101 C 6 S 0.218225 -0.059273 -0.124815 -0.018392 0.200330 102 C 6 X -0.034749 -0.003053 0.050926 -0.017590 -0.006703 103 C 6 Y 0.024233 0.020097 0.035606 -0.097735 0.003790 104 C 6 Z -0.000611 -0.002046 -0.001223 0.000729 0.000342 105 C 6 S -0.221252 -0.924540 -0.387302 -0.619442 1.070972 106 C 6 X -0.415770 0.352202 -0.205387 0.553435 0.298777 107 C 6 Y 0.264040 0.691019 1.149315 -1.408875 -0.509915 108 C 6 Z -0.003740 -0.004506 -0.002405 0.000361 0.008772 109 C 6 XX 0.029865 0.000461 -0.005931 -0.027000 0.003785 110 C 6 YY 0.008931 0.011166 0.022496 0.002058 0.028240 111 C 6 ZZ 0.018166 0.000088 -0.013963 0.007242 0.017083 112 C 6 XY -0.015907 0.017826 0.019793 -0.018999 0.018497 113 C 6 XZ -0.000130 0.000092 -0.000007 -0.000278 -0.000099 114 C 6 YZ 0.000017 -0.000079 0.000260 -0.000221 0.000166 115 C 7 S 0.028965 0.016562 -0.024737 0.001218 0.028531 116 C 7 S 0.044074 0.027867 -0.041293 0.000506 0.044205 117 C 7 X -0.016794 -0.004263 0.042144 0.012622 0.003808 118 C 7 Y 0.018115 -0.026084 0.034611 0.072701 -0.007877 119 C 7 Z 0.000078 0.000475 -0.000332 -0.000804 0.001683 120 C 7 S -0.215755 -0.060015 0.125395 -0.015422 -0.201215 121 C 7 X -0.034720 0.003119 0.050150 0.018016 -0.006678 122 C 7 Y 0.026050 -0.019471 0.035329 0.097279 0.004028 123 C 7 Z -0.000178 0.000988 -0.000231 -0.001181 0.002153 124 C 7 S 0.256803 -0.928279 0.401035 -0.605645 -1.076520 125 C 7 X -0.440600 -0.352881 -0.208179 -0.560885 0.304153 126 C 7 Y 0.263680 -0.684637 1.140266 1.415672 -0.495086 127 C 7 Z -0.001453 0.000534 -0.007052 -0.007771 0.015185 128 C 7 XX -0.031015 0.000343 0.005639 -0.026742 -0.004075 129 C 7 YY -0.008859 0.011007 -0.022317 0.002140 -0.028259 130 C 7 ZZ -0.018159 0.000068 0.013827 0.007468 -0.017111 131 C 7 XY 0.015495 0.017814 -0.019992 -0.018991 -0.018519 132 C 7 XZ -0.000332 -0.000058 0.000112 -0.000298 -0.000145 133 C 7 YZ -0.000139 -0.000001 0.000159 -0.000185 -0.000638 134 C 8 S 0.016041 -0.005028 -0.002872 -0.000566 -0.003855 135 C 8 S 0.029969 -0.010242 -0.003542 -0.003948 -0.006547 136 C 8 X -0.019503 0.069163 0.067878 0.032086 0.056077 137 C 8 Y -0.003211 0.023206 -0.016791 -0.027009 0.059553 138 C 8 Z 0.000747 0.000194 0.000511 -0.001082 -0.000431 139 C 8 S -0.036433 -0.015424 0.049477 -0.070241 0.009016 140 C 8 X -0.014243 0.095528 0.075713 0.059339 0.102178 141 C 8 Y -0.010181 0.023609 -0.037444 -0.046109 0.075228 142 C 8 Z 0.001415 -0.000069 0.000358 -0.001764 -0.001372 143 C 8 S -1.075567 0.494631 -0.432094 1.358949 0.931955 144 C 8 X 0.786429 0.663138 1.319466 -0.701643 1.313105 145 C 8 Y 0.088215 0.398259 0.979000 -1.214901 0.790640 146 C 8 Z 0.006120 0.006211 0.008823 -0.010527 0.003276 147 C 8 XX 0.001108 -0.006429 0.036859 -0.008893 -0.008406 148 C 8 YY 0.050608 -0.018311 -0.019676 -0.033809 0.002112 149 C 8 ZZ -0.006613 -0.008390 -0.000408 -0.004564 -0.006007 150 C 8 XY 0.001000 -0.017492 -0.010322 0.019470 -0.031694 151 C 8 XZ -0.000059 -0.000381 0.000212 0.000027 -0.000154 152 C 8 YZ 0.000124 0.000143 0.000051 -0.000187 -0.000270 153 C 9 S -0.015577 -0.005154 0.003087 -0.000485 0.003836 154 C 9 S -0.029194 -0.010486 0.003944 -0.003801 0.006512 155 C 9 X -0.019751 -0.069049 0.068217 -0.031990 0.055653 156 C 9 Y -0.002436 -0.023251 -0.016017 0.026363 0.059524 157 C 9 Z -0.000436 -0.000557 0.000462 0.000600 -0.001204 158 C 9 S 0.034157 -0.015358 -0.049539 -0.070572 -0.009123 159 C 9 X -0.015166 -0.095179 0.076078 -0.059577 0.101496 160 C 9 Y -0.009093 -0.023693 -0.036463 0.045244 0.075206 161 C 9 Z -0.001026 -0.000804 0.000612 0.000845 -0.003098 162 C 9 S 1.051194 0.510700 0.405209 1.356236 -0.924429 163 C 9 X 0.801721 -0.656701 1.321270 0.702591 1.302040 164 C 9 Y 0.099538 -0.397463 0.980525 1.215798 0.796316 165 C 9 Z 0.003509 -0.004923 0.002965 0.004954 0.004596 166 C 9 XX -0.000980 -0.006556 -0.036508 -0.009240 0.008674 167 C 9 YY -0.050578 -0.018687 0.020013 -0.033354 -0.002338 168 C 9 ZZ 0.006515 -0.008384 0.000456 -0.004569 0.005924 169 C 9 XY -0.000949 -0.017513 0.010469 0.019335 0.031741 170 C 9 XZ -0.000523 -0.000497 -0.000026 -0.000198 -0.000090 171 C 9 YZ 0.000134 -0.000032 -0.000152 0.000093 0.000680 172 C 10 S 0.012067 0.005264 -0.017879 0.033499 0.021403 173 C 10 S 0.023229 0.006688 -0.031925 0.055836 0.039570 174 C 10 X -0.025456 0.080783 0.043308 0.008097 0.081780 175 C 10 Y 0.005152 -0.002730 0.013021 -0.027241 -0.022644 176 C 10 Z 0.000238 0.000470 -0.000006 0.000279 -0.001006 177 C 10 S -0.022588 -0.072245 0.049093 -0.177559 -0.038557 178 C 10 X -0.059827 0.132476 0.052745 0.024180 0.147695 179 C 10 Y 0.042459 -0.017901 0.000857 -0.037330 0.007066 180 C 10 Z 0.000331 0.000837 0.000151 0.001430 -0.001819 181 C 10 S -0.503847 0.765713 0.724043 -0.884052 -1.475536 182 C 10 X 0.107406 0.525611 0.646025 -0.313470 0.182087 183 C 10 Y 0.404577 0.181807 -0.674154 0.260687 0.477382 184 C 10 Z 0.003496 0.004125 -0.004734 0.001293 -0.002068 185 C 10 XX 0.013462 -0.019326 -0.017820 0.015831 0.040725 186 C 10 YY 0.037446 -0.002129 -0.019788 -0.001650 0.019012 187 C 10 ZZ -0.010090 -0.011839 0.006189 -0.017785 -0.006618 188 C 10 XY 0.003761 -0.016580 -0.012147 -0.008178 -0.020511 189 C 10 XZ -0.000147 0.000203 0.000186 0.000066 -0.000496 190 C 10 YZ 0.000200 0.000022 -0.000153 0.000251 0.000418 191 C 11 S -0.011386 0.005164 0.017889 0.033764 -0.021210 192 C 11 S -0.022085 0.006508 0.031951 0.056332 -0.039273 193 C 11 X -0.024196 -0.080164 0.043692 -0.008691 0.081443 194 C 11 Y 0.006251 0.002602 0.013176 0.027342 -0.022365 195 C 11 Z -0.001466 -0.000293 0.001249 0.000953 -0.003148 196 C 11 S 0.019189 -0.071765 -0.048901 -0.177997 0.037070 197 C 11 X -0.057624 -0.131637 0.053523 -0.025442 0.147104 198 C 11 Y 0.043712 0.017915 0.000920 0.036942 0.007569 199 C 11 Z -0.002989 -0.000526 0.002248 0.001238 -0.006348 200 C 11 S 0.488299 0.769517 -0.729392 -0.898157 1.471025 201 C 11 X 0.101563 -0.521098 0.639630 0.315253 0.188936 202 C 11 Y 0.405750 -0.184333 -0.667057 -0.271208 0.480500 203 C 11 Z -0.003039 -0.007006 0.006646 0.005712 -0.013900 204 C 11 XX -0.012865 -0.019409 0.017967 0.016279 -0.040808 205 C 11 YY -0.037549 -0.002302 0.019783 -0.001197 -0.019138 206 C 11 ZZ 0.009757 -0.011756 -0.006123 -0.017906 0.006468 207 C 11 XY -0.003656 -0.016484 0.012197 -0.008238 0.020353 208 C 11 XZ -0.000015 0.000173 -0.000185 0.000150 0.000363 209 C 11 YZ -0.000123 -0.000036 0.000225 0.000165 -0.000584 210 C 12 S 0.013531 0.006635 0.013163 -0.001558 0.006509 211 C 12 S 0.024627 0.011073 0.021129 -0.002710 0.013000 212 C 12 X -0.024242 -0.026644 -0.020783 0.021906 0.053139 213 C 12 Y -0.044286 -0.027819 -0.025761 0.005744 -0.000314 214 C 12 Z 0.000344 -0.000032 0.000001 -0.000257 0.000787 215 C 12 S -0.037185 -0.020554 -0.074543 0.009092 0.005258 216 C 12 X -0.028764 -0.029634 -0.041205 0.058873 0.048856 217 C 12 Y -0.049322 -0.002218 0.034049 -0.044626 -0.002333 218 C 12 Z 0.001382 -0.000328 -0.000156 -0.000603 0.001555 219 C 12 S -0.551435 -0.878015 -0.544246 -0.546619 -0.209073 220 C 12 X -0.723795 -0.664111 -0.831203 0.240918 1.142203 221 C 12 Y -0.394878 -1.385296 -1.496852 0.881250 0.047384 222 C 12 Z -0.009215 -0.003542 -0.009376 0.005423 0.008679 223 C 12 XX 0.023298 -0.018722 -0.010633 0.009186 0.018750 224 C 12 YY 0.008095 0.024463 0.012064 -0.020791 0.012381 225 C 12 ZZ 0.000260 -0.000001 -0.010959 0.009805 0.004372 226 C 12 XY 0.006353 0.001950 0.000687 0.027128 -0.023407 227 C 12 XZ 0.000412 -0.000043 0.000254 0.000002 0.000123 228 C 12 YZ -0.000120 -0.000151 -0.000217 0.000560 -0.000120 229 C 13 S -0.012791 0.006521 -0.012786 -0.001550 -0.006598 230 C 13 S -0.023405 0.010877 -0.020501 -0.002659 -0.013164 231 C 13 X -0.025327 0.026552 -0.020794 -0.022209 0.052775 232 C 13 Y -0.043833 0.027474 -0.025225 -0.005510 -0.000347 233 C 13 Z -0.000116 -0.000048 0.000488 0.000483 0.000125 234 C 13 S 0.033677 -0.020124 0.072851 0.009808 -0.005353 235 C 13 X -0.030171 0.029396 -0.040924 -0.059150 0.048295 236 C 13 Y -0.049147 0.002134 0.034140 0.045449 -0.001737 237 C 13 Z 0.000394 0.000004 0.000712 0.001019 0.000566 238 C 13 S 0.497763 -0.870585 0.518197 -0.556320 0.222868 239 C 13 X -0.735900 0.661446 -0.826728 -0.253989 1.138210 240 C 13 Y -0.385407 1.375061 -1.482646 -0.883281 0.030722 241 C 13 Z -0.007985 0.002794 -0.003217 -0.003155 0.002623 242 C 13 XX -0.022359 -0.018794 0.011124 0.009468 -0.018745 243 C 13 YY -0.009005 0.024377 -0.012398 -0.020673 -0.012707 244 C 13 ZZ -0.000308 0.000028 0.010883 0.010011 -0.004375 245 C 13 XY -0.005911 0.001990 -0.000532 0.026899 0.023491 246 C 13 XZ -0.000070 0.000067 -0.000300 -0.000111 0.000116 247 C 13 YZ -0.000168 -0.000271 0.000419 0.000416 -0.000095 248 C 14 S 0.007123 0.012036 0.003800 -0.011280 0.009698 249 C 14 S 0.014623 0.021405 0.008777 -0.021308 0.018776 250 C 14 X -0.067510 0.003816 -0.001297 0.036321 0.025150 251 C 14 Y -0.021894 0.037693 0.023035 -0.010068 0.030843 252 C 14 Z -0.000665 -0.000109 -0.000384 0.000717 0.000157 253 C 14 S 0.031052 -0.030554 0.042186 -0.004153 0.017081 254 C 14 X -0.052222 -0.020957 0.004327 0.035165 0.014825 255 C 14 Y -0.036885 0.020683 -0.016587 -0.011713 0.040366 256 C 14 Z -0.000431 -0.000496 -0.001098 0.000889 -0.000283 257 C 14 S -1.512490 -0.925814 -1.343396 1.883687 -1.872889 258 C 14 X -1.355653 0.299305 0.195608 0.584155 0.300090 259 C 14 Y 0.514060 0.572236 0.876553 -0.600746 1.026718 260 C 14 Z -0.010475 0.001328 0.001650 0.006588 0.003972 261 C 14 XX 0.034483 0.006680 -0.002898 -0.032628 0.017690 262 C 14 YY 0.004061 0.018155 0.037246 -0.004850 0.020532 263 C 14 ZZ 0.008630 0.000595 0.005513 -0.004702 0.009730 264 C 14 XY -0.035151 0.022693 0.004422 0.010231 0.025724 265 C 14 XZ 0.000089 0.000075 -0.000139 0.000014 0.000065 266 C 14 YZ -0.000299 0.000234 0.000153 0.000112 0.000277 267 C 15 S -0.007169 0.011953 -0.003816 -0.011161 -0.009759 268 C 15 S -0.014723 0.021239 -0.008796 -0.021100 -0.018860 269 C 15 X -0.066728 -0.004458 -0.000418 -0.035956 0.024818 270 C 15 Y -0.021669 -0.037657 0.023296 0.009965 0.031005 271 C 15 Z -0.000569 0.000326 -0.000446 -0.000973 0.000378 272 C 15 S -0.031297 -0.030681 -0.041912 -0.004610 -0.016447 273 C 15 X -0.051971 0.020506 0.004818 -0.034686 0.014373 274 C 15 Y -0.036087 -0.020788 -0.015896 0.011307 0.041020 275 C 15 Z 0.000112 0.001406 -0.001952 -0.000927 -0.000271 276 C 15 S 1.530262 -0.915002 1.344321 1.877055 1.875229 277 C 15 X -1.338390 -0.311961 0.210514 -0.576777 0.295167 278 C 15 Y 0.521683 -0.568822 0.878189 0.601271 1.024848 279 C 15 Z -0.016734 -0.001868 0.006028 -0.013007 0.002127 280 C 15 XX -0.034633 0.006372 0.002991 -0.032248 -0.017819 281 C 15 YY -0.004137 0.018094 -0.037232 -0.005037 -0.020231 282 C 15 ZZ -0.008770 0.000550 -0.005512 -0.004705 -0.009677 283 C 15 XY 0.034553 0.022931 -0.005062 0.010248 -0.025701 284 C 15 XZ -0.000448 0.000029 0.000192 -0.000527 -0.000221 285 C 15 YZ 0.000607 0.000554 -0.000368 0.000327 -0.000686 286 C 16 S 0.001101 -0.019242 -0.012068 -0.002026 -0.004566 287 C 16 S 0.002083 -0.033809 -0.021106 -0.003428 -0.007301 288 C 16 X -0.004040 -0.022383 -0.005444 -0.012500 -0.007999 289 C 16 Y -0.054345 0.029632 0.002228 -0.009915 0.040123 290 C 16 Z -0.000232 -0.000520 -0.000147 0.000200 -0.000168 291 C 16 S 0.000588 0.036107 0.015664 0.010201 0.031781 292 C 16 X -0.010980 -0.036352 -0.021908 0.019517 0.005920 293 C 16 Y -0.033476 0.050093 0.022974 -0.042073 0.050958 294 C 16 Z -0.000322 -0.000658 -0.000202 0.000668 -0.000016 295 C 16 S 0.057446 2.407919 1.719124 -0.364619 -0.186547 296 C 16 X 0.180744 -0.991339 -0.689666 -0.027268 -0.074589 297 C 16 Y -1.276171 -0.039740 -0.645544 0.303166 0.788266 298 C 16 Z 0.001538 -0.014899 -0.009017 0.001469 -0.000592 299 C 16 XX 0.002246 -0.001987 0.005147 -0.020204 -0.002748 300 C 16 YY 0.004442 -0.026072 -0.018591 0.014654 0.003980 301 C 16 ZZ -0.002959 -0.011152 -0.013168 0.007661 0.003714 302 C 16 XY -0.038470 -0.000880 -0.008548 0.010801 0.011518 303 C 16 XZ 0.000128 0.000143 0.000258 -0.000453 -0.000209 304 C 16 YZ -0.000525 0.000004 -0.000147 0.000124 0.000105 305 C 17 S -0.001012 -0.019212 0.012123 -0.002024 0.004707 306 C 17 S -0.001944 -0.033757 0.021193 -0.003428 0.007546 307 C 17 X -0.004118 0.022436 -0.005645 0.012547 -0.008123 308 C 17 Y -0.052946 -0.029683 0.003170 0.009614 0.040218 309 C 17 Z 0.000013 0.000420 -0.000315 -0.000438 -0.000177 310 C 17 S -0.001238 0.036072 -0.016160 0.010236 -0.032177 311 C 17 X -0.011495 0.036320 -0.022162 -0.019590 0.005548 312 C 17 Y -0.032131 -0.049937 0.023602 0.041618 0.051449 313 C 17 Z 0.000049 0.001241 -0.000685 -0.001203 -0.000500 314 C 17 S -0.061987 2.397399 -1.712763 -0.365677 0.164995 315 C 17 X 0.183810 0.991313 -0.688210 0.027361 -0.082304 316 C 17 Y -1.250582 0.033177 -0.621459 -0.309096 0.783304 317 C 17 Z 0.004427 0.000642 -0.002445 0.001071 0.002478 318 C 17 XX -0.002732 -0.002083 -0.005228 -0.020297 0.002696 319 C 17 YY -0.004018 -0.025965 0.018713 0.014720 -0.003757 320 C 17 ZZ 0.002905 -0.011092 0.013040 0.007700 -0.003657 321 C 17 XY 0.037849 -0.000614 0.007964 0.010742 -0.011411 322 C 17 XZ 0.000090 0.000273 -0.000223 -0.000089 0.000138 323 C 17 YZ 0.000325 -0.000046 -0.000035 0.000115 -0.000099 324 C 18 S -0.024290 0.011217 0.008141 0.011419 0.002904 325 C 18 S -0.041719 0.019776 0.014192 0.019462 0.005695 326 C 18 X -0.048191 -0.002530 0.006216 0.046915 0.008238 327 C 18 Y -0.042696 0.028813 0.001798 0.002504 0.016965 328 C 18 Z -0.000018 0.000176 0.000175 -0.000061 -0.000055 329 C 18 S 0.082393 -0.034837 -0.040072 -0.034145 -0.006734 330 C 18 X -0.077265 0.010402 -0.013720 0.072041 0.033099 331 C 18 Y -0.077505 0.015782 -0.021036 0.015582 0.026623 332 C 18 Z -0.000086 0.000470 0.000019 0.000054 0.000195 333 C 18 S 2.588667 -0.828689 0.081800 -1.208338 -0.265967 334 C 18 X -0.850338 -0.231077 -0.141522 0.862685 -0.502659 335 C 18 Y -0.526705 0.724376 0.039612 0.130880 0.287924 336 C 18 Z -0.001369 -0.001887 -0.000371 0.003081 -0.005867 337 C 18 XX -0.021256 -0.009216 0.000581 0.016136 -0.001356 338 C 18 YY -0.005044 0.028723 0.016118 -0.009377 0.013689 339 C 18 ZZ -0.005451 -0.000676 -0.011350 0.008848 0.001093 340 C 18 XY 0.032665 -0.006152 0.008819 -0.011188 -0.023761 341 C 18 XZ -0.000069 -0.000025 0.000242 -0.000165 -0.000063 342 C 18 YZ 0.000413 -0.000016 0.000118 -0.000210 -0.000254 343 C 19 S 0.023936 0.011360 -0.008436 0.011289 -0.002884 344 C 19 S 0.041089 0.020022 -0.014716 0.019238 -0.005652 345 C 19 X -0.047916 0.002014 0.006627 -0.046479 0.007819 346 C 19 Y -0.041519 -0.028904 0.002596 -0.002629 0.017137 347 C 19 Z -0.000807 -0.000525 0.001006 0.000323 0.000122 348 C 19 S -0.081501 -0.035301 0.040850 -0.033537 0.006767 349 C 19 X -0.076887 -0.011080 -0.013032 -0.071934 0.032840 350 C 19 Y -0.076051 -0.016118 -0.019834 -0.015815 0.026952 351 C 19 Z 0.000032 -0.000624 0.001966 0.001477 -0.000117 352 C 19 S -2.559176 -0.845911 -0.051659 -1.205802 0.264147 353 C 19 X -0.848668 0.223145 -0.137935 -0.853829 -0.508611 354 C 19 Y -0.511384 -0.724568 0.050985 -0.134994 0.292139 355 C 19 Z -0.029013 -0.003802 -0.004021 -0.015403 -0.002137 356 C 19 XX 0.021083 -0.008993 -0.000810 0.015894 0.001576 357 C 19 YY 0.004561 0.028647 -0.016429 -0.009328 -0.013783 358 C 19 ZZ 0.005363 -0.000609 0.011224 0.008952 -0.001067 359 C 19 XY -0.032170 -0.006383 -0.008315 -0.011335 0.023784 360 C 19 XZ 0.000344 0.000082 -0.000468 0.000131 0.000054 361 C 19 YZ -0.000236 0.000318 -0.000453 -0.000361 0.000011 362 H 20 S -0.018530 0.008489 0.012477 0.033152 -0.014607 363 H 20 S 0.047540 0.023230 0.059794 0.038430 -0.053390 364 H 20 S -0.266018 -0.068240 0.379121 -0.294737 0.128054 365 H 20 X 0.008802 0.008777 0.004933 0.001027 0.014405 366 H 20 Y -0.008441 0.001642 0.011995 0.003091 0.008213 367 H 20 Z -0.000418 0.000037 -0.000002 0.000340 -0.000203 368 H 21 S 0.018570 0.008390 -0.012568 0.032908 0.014946 369 H 21 S -0.048250 0.022105 -0.059516 0.038285 0.055457 370 H 21 S 0.264103 -0.068155 -0.378438 -0.296856 -0.130271 371 H 21 X 0.008470 -0.008685 0.004863 -0.001165 0.014477 372 H 21 Y -0.008633 -0.001637 0.011960 -0.003051 0.008296 373 H 21 Z -0.000318 -0.000037 -0.000020 -0.000326 -0.000255 374 CL22 S -0.000798 -0.002217 -0.004200 0.002223 0.000214 375 CL22 S -0.002367 -0.006232 -0.012146 0.006246 0.000862 376 CL22 S 0.005698 0.011366 0.025945 -0.011378 -0.004469 377 CL22 S 0.006392 0.039535 0.053364 -0.039858 0.012629 378 CL22 S -0.023202 -0.014770 -0.073611 0.010384 0.034499 379 CL22 S 0.013085 -0.499793 -0.510391 0.520976 -0.248959 380 CL22 X 0.028181 0.026226 0.015089 -0.020471 0.019730 381 CL22 Y 0.013164 -0.026649 -0.038772 0.054630 -0.016755 382 CL22 Z 0.000357 0.000350 0.000332 -0.000477 -0.000247 383 CL22 X 0.003330 0.001339 0.000226 -0.002708 0.003000 384 CL22 Y 0.002268 -0.003827 -0.003944 0.005598 -0.002115 385 CL22 Z 0.000055 0.000030 0.000035 -0.000061 -0.000005 386 CL22 X -0.024210 -0.009926 -0.002275 0.019872 -0.021549 387 CL22 Y -0.016264 0.027634 0.029274 -0.040962 0.014835 388 CL22 Z -0.000391 -0.000219 -0.000254 0.000446 0.000048 389 CL22 X -0.104549 -0.167135 -0.107763 0.063064 -0.054116 390 CL22 Y -0.021457 0.071640 0.150275 -0.238910 0.074396 391 CL22 Z -0.000898 -0.001714 -0.001383 0.001570 0.001794 392 CL22 X 0.162231 0.535873 0.472116 -0.229425 -0.053998 393 CL22 Y 0.019150 -0.352715 -0.506588 0.674150 -0.299279 394 CL22 Z 0.001471 0.002232 0.002261 -0.001306 -0.003496 395 CL22 XX -0.001324 0.045959 0.038735 -0.002839 -0.015500 396 CL22 YY 0.002172 0.004855 -0.011045 -0.049912 0.065712 397 CL22 ZZ -0.012858 0.013391 -0.003811 -0.013471 0.018061 398 CL22 XY 0.005326 -0.052342 -0.030183 0.006768 0.022360 399 CL22 XZ 0.000020 -0.000181 -0.000104 0.000613 -0.000097 400 CL22 YZ 0.000326 -0.000047 0.000068 -0.000388 0.000423 401 CL23 S 0.000757 -0.002189 0.004148 0.002243 -0.000198 402 CL23 S 0.002240 -0.006149 0.011990 0.006309 -0.000818 403 CL23 S -0.005351 0.011193 -0.025570 -0.011541 0.004404 404 CL23 S -0.006310 0.039146 -0.052952 -0.039947 -0.013008 405 CL23 S 0.021449 -0.014314 0.072103 0.011111 -0.034605 406 CL23 S -0.010042 -0.495965 0.509074 0.520068 0.255192 407 CL23 X 0.028116 -0.026058 0.014966 0.020260 0.020157 408 CL23 Y 0.012702 0.026500 -0.038828 -0.054822 -0.017384 409 CL23 Z 0.000121 -0.000447 0.000098 -0.000024 0.000029 410 CL23 X 0.003314 -0.001323 0.000215 0.002669 0.003044 411 CL23 Y 0.002189 0.003815 -0.003973 -0.005611 -0.002188 412 CL23 Z 0.000016 -0.000047 0.000026 0.000025 0.000006 413 CL23 X -0.024085 0.009807 -0.002187 -0.019594 -0.021869 414 CL23 Y -0.015706 -0.027537 0.029474 0.041064 0.015361 415 CL23 Z -0.000114 0.000344 -0.000189 -0.000175 -0.000046 416 CL23 X -0.104992 0.166422 -0.107410 -0.062725 -0.055997 417 CL23 Y -0.020049 -0.070994 0.150048 0.239777 0.076840 418 CL23 Z -0.000423 0.001848 0.000209 0.001153 -0.000012 419 CL23 X 0.166319 -0.533542 0.471211 0.231561 -0.049188 420 CL23 Y 0.016363 0.349081 -0.504731 -0.674244 -0.305808 421 CL23 Z 0.001553 -0.000991 -0.001912 -0.003222 -0.000608 422 CL23 XX 0.000954 0.045868 -0.038769 -0.003167 0.015206 423 CL23 YY -0.002997 0.004641 0.010658 -0.049095 -0.066045 424 CL23 ZZ 0.012235 0.013424 0.003371 -0.013288 -0.018304 425 CL23 XY -0.003895 -0.052317 0.030747 0.007078 -0.022125 426 CL23 XZ 0.000163 -0.000288 0.000356 0.000581 -0.000299 427 CL23 YZ 0.000159 0.000289 -0.000555 -0.000652 -0.000218 428 H 24 S 0.021105 -0.001913 0.030330 -0.004724 -0.011722 429 H 24 S -0.010225 0.013395 0.171668 -0.015253 -0.126621 430 H 24 S -0.279058 -0.289642 -0.598016 0.291389 -0.223398 431 H 24 X -0.014246 0.011299 0.004131 0.007700 0.012181 432 H 24 Y 0.001931 -0.004507 -0.007621 0.002502 0.005418 433 H 24 Z -0.000146 0.000091 0.000094 0.000080 0.000124 434 H 25 S -0.020576 -0.002060 -0.029842 -0.005041 0.012078 435 H 25 S 0.012357 0.013115 -0.169429 -0.017271 0.128692 436 H 25 S 0.274116 -0.285821 0.593515 0.292340 0.223616 437 H 25 X -0.014008 -0.011359 0.004348 -0.007697 0.012117 438 H 25 Y 0.002080 0.004476 -0.007543 -0.002535 0.005394 439 H 25 Z -0.000291 -0.000206 0.000073 -0.000312 0.000314 440 H 26 S 0.021971 0.005212 0.010338 -0.036608 -0.018590 441 H 26 S 0.023257 0.107560 0.105912 -0.191012 -0.064351 442 H 26 S -0.292709 0.147427 -0.059823 0.254401 0.286043 443 H 26 X -0.000079 -0.002727 -0.005240 0.004711 0.002647 444 H 26 Y -0.016871 -0.000978 -0.001883 0.001694 0.000006 445 H 26 Z -0.000018 -0.000095 -0.000115 0.000113 0.000052 446 H 27 S -0.022406 0.004989 -0.010249 -0.036684 0.018391 447 H 27 S -0.025515 0.107099 -0.105952 -0.191085 0.062793 448 H 27 S 0.291455 0.150275 0.054944 0.255712 -0.285193 449 H 27 X 0.000008 0.002742 -0.005171 -0.004737 0.002606 450 H 27 Y -0.016536 0.000872 -0.001643 -0.001611 0.000000 451 H 27 Z -0.000216 0.000106 -0.000291 -0.000484 0.000162 452 H 28 S 0.029944 0.006026 0.027749 -0.012298 -0.035477 453 H 28 S 0.151982 0.016712 0.195391 -0.149191 -0.138984 454 H 28 S 0.339675 -0.123654 -0.026355 -0.240837 0.080647 455 H 28 X 0.002703 -0.012945 -0.007780 0.006446 -0.006605 456 H 28 Y 0.008335 0.010354 0.004920 -0.006677 0.001627 457 H 28 Z 0.000119 -0.000104 -0.000073 -0.000076 -0.000060 458 H 29 S -0.029563 0.005778 -0.027185 -0.012652 0.035428 459 H 29 S -0.150727 0.015586 -0.192776 -0.151246 0.139406 460 H 29 S -0.331743 -0.126037 0.031674 -0.237392 -0.082826 461 H 29 X 0.002499 0.012952 -0.007859 -0.006405 -0.006692 462 H 29 Y 0.008291 -0.010265 0.004858 0.006607 0.001777 463 H 29 Z 0.000009 -0.000140 0.000307 0.000106 -0.000084 464 O 30 S -0.010479 -0.007628 0.010658 -0.015354 -0.015187 465 O 30 S -0.019387 -0.012260 0.019637 -0.026565 -0.028386 466 O 30 X 0.032824 -0.042631 -0.042012 -0.012218 -0.010375 467 O 30 Y 0.034851 0.014716 -0.027904 0.031426 0.029935 468 O 30 Z -0.000287 -0.000062 -0.000086 0.000441 0.000420 469 O 30 S 0.037679 0.049743 -0.036657 0.072277 0.046719 470 O 30 X 0.047463 -0.058410 -0.055774 -0.017037 -0.004926 471 O 30 Y 0.043421 0.019674 -0.037806 0.042444 0.035961 472 O 30 Z -0.000470 0.000042 -0.000222 0.000857 0.000426 473 O 30 S 0.452888 0.041183 -0.562842 0.463771 0.786728 474 O 30 X 0.057389 -0.144175 -0.176752 -0.004759 -0.058444 475 O 30 Y 0.189812 0.038036 -0.190251 0.207838 0.306414 476 O 30 Z 0.000015 -0.000746 -0.000137 0.000981 0.002976 477 O 30 XX -0.007180 0.000551 0.008558 -0.002375 -0.010324 478 O 30 YY -0.006464 0.002717 0.003687 -0.001306 -0.008196 479 O 30 ZZ -0.010343 0.003294 0.011038 -0.007544 -0.019514 480 O 30 XY -0.000447 0.005706 0.000894 0.001898 0.005678 481 O 30 XZ -0.000056 0.000098 0.000029 0.000007 -0.000079 482 O 30 YZ 0.000022 0.000043 -0.000020 0.000075 -0.000005 116 117 118 119 120 0.2801 0.2818 0.2937 0.3031 0.3120 A A A A A 1 O 1 S 0.001823 -0.002562 -0.003672 -0.000661 -0.012209 2 O 1 S 0.002023 -0.005610 -0.005331 -0.000091 -0.021021 3 O 1 X 0.024438 0.017236 0.003428 0.016928 -0.001529 4 O 1 Y -0.008009 0.023803 -0.026440 0.001777 -0.027776 5 O 1 Z -0.001255 0.000026 -0.000200 0.000034 -0.000147 6 O 1 S -0.021645 -0.005038 0.030199 0.016749 0.062790 7 O 1 X 0.037036 0.041804 -0.013828 0.021538 -0.007231 8 O 1 Y -0.015254 0.036414 -0.033549 0.003714 -0.038628 9 O 1 Z -0.001710 -0.000193 -0.000081 0.000175 -0.000412 10 O 1 S 0.147734 0.368998 -0.092702 -0.169078 0.357167 11 O 1 X 0.084936 -0.082614 0.111302 0.140583 0.058833 12 O 1 Y -0.046230 -0.044737 -0.085088 0.030475 -0.146487 13 O 1 Z -0.004174 0.001541 -0.001757 -0.000591 0.000902 14 O 1 XX -0.003113 -0.008957 0.006417 0.003751 -0.004762 15 O 1 YY -0.002787 -0.000657 0.000976 0.003960 0.001022 16 O 1 ZZ -0.007013 -0.007570 0.003103 0.005385 -0.003436 17 O 1 XY -0.001344 -0.001950 0.007093 -0.003147 0.001314 18 O 1 XZ -0.000082 0.000096 -0.000052 -0.000083 -0.000023 19 O 1 YZ -0.000149 -0.000008 -0.000036 0.000017 0.000002 20 N 2 S -0.000682 -0.009021 -0.010319 -0.010647 0.001465 21 N 2 S -0.004239 -0.013807 -0.018407 -0.016351 -0.000450 22 N 2 X 0.000718 -0.056651 -0.031771 -0.011386 -0.023566 23 N 2 Y -0.017365 -0.032170 -0.081920 -0.003821 -0.031143 24 N 2 Z -0.000815 0.000678 -0.000432 0.001126 -0.000783 25 N 2 S -0.056211 0.072194 0.037975 0.083334 -0.061518 26 N 2 X 0.032388 -0.081072 -0.041122 0.018550 -0.065643 27 N 2 Y 0.007897 -0.050745 -0.104539 0.010382 -0.058731 28 N 2 Z -0.001723 0.001217 -0.001036 0.001908 -0.001357 29 N 2 S 1.046806 -0.260923 0.471971 -0.244362 1.086972 30 N 2 X -0.358770 -0.331890 -0.104072 -0.891867 0.650098 31 N 2 Y -0.859988 0.058241 -0.770346 -0.087149 -0.233919 32 N 2 Z 0.002051 0.002029 -0.000060 0.008132 -0.003261 33 N 2 XX -0.019287 -0.003439 0.012445 0.000283 -0.002467 34 N 2 YY -0.001333 0.009554 -0.019868 0.007965 -0.015445 35 N 2 ZZ -0.028458 0.013051 -0.011680 0.014922 -0.028150 36 N 2 XY 0.014648 -0.005110 0.001602 -0.011285 0.011651 37 N 2 XZ -0.000106 0.000190 -0.000051 -0.000102 0.000060 38 N 2 YZ -0.000376 0.000119 -0.000090 0.000117 -0.000187 39 N 3 S -0.000357 0.009155 0.010221 -0.010749 -0.001654 40 N 3 S -0.003751 0.014165 0.018216 -0.016550 0.000145 41 N 3 X -0.002843 -0.056562 -0.031760 0.010939 -0.023887 42 N 3 Y 0.016218 -0.032815 -0.081760 0.004182 -0.031014 43 N 3 Z 0.000628 0.000970 -0.000196 -0.000818 -0.000576 44 N 3 S -0.059012 -0.070218 -0.038055 0.083296 0.062633 45 N 3 X -0.035472 -0.079508 -0.041279 -0.019172 -0.066048 46 N 3 Y -0.009797 -0.050203 -0.104533 -0.009668 -0.058527 47 N 3 Z 0.001932 0.001460 -0.000686 -0.000020 -0.000053 48 N 3 S 1.058739 0.211697 -0.460349 -0.229914 -1.085060 49 N 3 X 0.346982 -0.349714 -0.100786 0.883941 0.648982 50 N 3 Y 0.864370 0.021955 -0.764651 0.091145 -0.235526 51 N 3 Z -0.005956 0.005109 0.000824 -0.015686 -0.008959 52 N 3 XX -0.019029 0.004319 -0.012648 0.000190 0.002471 53 N 3 YY -0.001829 -0.009503 0.019813 0.007887 0.015422 54 N 3 ZZ -0.029072 -0.011809 0.011483 0.014603 0.028304 55 N 3 XY 0.014811 0.004524 -0.001484 -0.011260 -0.011747 56 N 3 XZ -0.000276 -0.000286 0.000113 -0.000073 -0.000136 57 N 3 YZ -0.000454 -0.000090 0.000065 0.000309 0.000262 58 C 4 S -0.023382 0.010300 0.031839 0.002488 -0.010717 59 C 4 S -0.034499 0.017556 0.054890 0.006447 -0.016458 60 C 4 X 0.030687 0.021404 -0.020084 -0.031292 -0.032080 61 C 4 Y 0.000804 -0.028357 -0.010432 -0.031176 0.012137 62 C 4 Z 0.000327 -0.000036 0.000455 0.000685 0.000877 63 C 4 S 0.214091 -0.048446 -0.128459 0.033036 0.085934 64 C 4 X 0.030234 0.035912 -0.052786 -0.037006 -0.065763 65 C 4 Y 0.014010 -0.007800 -0.055182 -0.023599 0.007477 66 C 4 Z 0.000251 -0.000111 0.001058 0.001898 0.001153 67 C 4 S -0.210502 -0.068822 -2.002309 -0.008059 -0.114559 68 C 4 X 0.438922 0.681199 -0.392571 0.247609 -0.127287 69 C 4 Y -2.259703 -0.311001 -0.091646 -1.599788 0.163204 70 C 4 Z 0.008715 -0.006350 0.007612 -0.007135 0.002689 71 C 4 XX 0.030386 -0.002484 0.009839 0.020003 -0.020907 72 C 4 YY 0.022063 0.013326 0.027229 0.015906 0.030968 73 C 4 ZZ 0.014610 -0.003609 -0.014797 0.002215 0.009157 74 C 4 XY -0.002063 0.038647 -0.003713 0.009855 -0.004947 75 C 4 XZ -0.000092 -0.000033 -0.000487 -0.000180 0.000392 76 C 4 YZ 0.000253 -0.000558 -0.000251 0.000090 -0.000304 77 C 5 S -0.023559 -0.009321 -0.031993 0.002767 0.010891 78 C 5 S -0.034794 -0.016118 -0.055094 0.006947 0.016752 79 C 5 X -0.029769 0.022518 -0.020251 0.031237 -0.031502 80 C 5 Y -0.001943 -0.028398 -0.010268 0.030508 0.012260 81 C 5 Z -0.000187 -0.000473 0.000551 -0.000433 -0.000485 82 C 5 S 0.214953 0.039368 0.130436 0.032408 -0.086675 83 C 5 X -0.028666 0.036945 -0.052953 0.037100 -0.064819 84 C 5 Y -0.014107 -0.007162 -0.055127 0.022991 0.007761 85 C 5 Z 0.000092 -0.000697 0.001043 -0.000919 -0.001463 86 C 5 S -0.217250 0.072948 2.000371 -0.031518 0.108688 87 C 5 X -0.403208 0.702809 -0.396652 -0.252173 -0.123683 88 C 5 Y 2.246226 -0.417461 -0.070126 1.593313 0.159450 89 C 5 Z -0.008033 -0.011427 0.010544 0.009880 0.005263 90 C 5 XX 0.030764 0.001107 -0.009540 0.020514 0.020943 91 C 5 YY 0.021571 -0.014287 -0.026843 0.015987 -0.030868 92 C 5 ZZ 0.014639 0.003035 0.014976 0.002188 -0.009203 93 C 5 XY -0.003740 -0.038543 0.003670 0.009674 0.004997 94 C 5 XZ -0.000223 -0.000032 0.000432 -0.000578 -0.000481 95 C 5 YZ 0.000452 0.000679 0.000226 -0.000165 0.000260 96 C 6 S -0.022509 0.002866 -0.020194 0.012789 -0.000577 97 C 6 S -0.039197 0.004124 -0.032946 0.017941 0.001496 98 C 6 X 0.042853 -0.058969 0.044336 -0.025119 -0.031341 99 C 6 Y -0.003964 0.053259 -0.009014 0.001450 0.017503 100 C 6 Z 0.001526 -0.000510 0.000878 0.001065 -0.001596 101 C 6 S 0.034623 -0.030391 0.091503 -0.133860 0.049927 102 C 6 X 0.070864 -0.090232 0.038442 -0.056125 -0.032115 103 C 6 Y -0.013246 0.055879 -0.017241 -0.025957 0.051385 104 C 6 Z 0.002813 -0.000563 0.001903 0.003120 -0.005038 105 C 6 S 3.033923 0.380874 2.245395 -0.066378 -0.371929 106 C 6 X 0.600921 -0.456335 1.904763 1.005917 -2.027231 107 C 6 Y 1.061928 1.396171 0.385367 1.821282 -0.940987 108 C 6 Z 0.021235 -0.001908 0.017600 0.005588 -0.007617 109 C 6 XX -0.030503 0.020960 0.009078 -0.014766 0.007780 110 C 6 YY 0.004613 -0.019355 -0.009491 -0.015777 0.020129 111 C 6 ZZ -0.011188 -0.007444 0.002380 -0.017144 0.005652 112 C 6 XY 0.005808 0.012222 0.002137 0.000875 -0.009666 113 C 6 XZ -0.000346 0.000440 0.000279 0.000250 0.000220 114 C 6 YZ 0.000451 0.000054 0.000172 0.000209 -0.000043 115 C 7 S -0.022824 -0.002064 0.020096 0.012888 0.000732 116 C 7 S -0.039671 -0.002707 0.032768 0.018110 -0.001231 117 C 7 X -0.045733 -0.057354 0.044458 0.024754 -0.031081 118 C 7 Y 0.006258 0.053306 -0.009037 -0.001576 0.017338 119 C 7 Z -0.002564 -0.000173 0.000376 -0.001576 -0.002335 120 C 7 S 0.037026 0.029903 -0.091499 -0.134592 -0.050509 121 C 7 X -0.074935 -0.087773 0.038478 0.055336 -0.031675 122 C 7 Y 0.015767 0.055328 -0.017308 0.025571 0.051234 123 C 7 Z -0.005138 0.000292 0.000915 -0.004413 -0.006086 124 C 7 S 3.028499 -0.503195 -2.227732 -0.069653 0.350148 125 C 7 X -0.640402 -0.427674 1.909556 -0.997000 -2.029434 126 C 7 Y -1.013302 1.460131 0.382012 -1.819230 -0.946892 127 C 7 Z -0.016782 -0.004757 0.015915 -0.006782 -0.013222 128 C 7 XX -0.031093 -0.019613 -0.009375 -0.014820 -0.007604 129 C 7 YY 0.005373 0.019116 0.009602 -0.015689 -0.020123 130 C 7 ZZ -0.010829 0.008043 -0.002448 -0.017232 -0.005681 131 C 7 XY 0.005221 -0.012467 -0.002136 0.000670 0.009711 132 C 7 XZ -0.000525 -0.000320 -0.000161 -0.000029 -0.000203 133 C 7 YZ 0.000472 -0.000246 -0.000059 -0.000163 -0.000127 134 C 8 S -0.005068 0.023253 -0.007991 0.025354 -0.023866 135 C 8 S -0.007882 0.037523 -0.010912 0.039741 -0.035764 136 C 8 X 0.019301 -0.009214 -0.041078 -0.011634 -0.004802 137 C 8 Y 0.043242 0.004966 0.044755 -0.058420 0.014654 138 C 8 Z -0.000189 0.000376 0.000554 -0.000175 0.000238 139 C 8 S 0.056058 -0.134597 0.096198 -0.158778 0.202457 140 C 8 X 0.046015 0.005927 -0.100359 -0.004711 -0.015826 141 C 8 Y 0.068220 -0.001500 0.089798 -0.075535 -0.010558 142 C 8 Z -0.000712 0.000955 0.001054 0.000472 -0.000454 143 C 8 S -0.579421 -2.206831 0.031877 -2.610037 0.851910 144 C 8 X -0.444289 -1.295916 -0.145504 -2.903541 2.407392 145 C 8 Y 1.559159 0.094684 0.594653 -0.857355 0.901487 146 C 8 Z 0.001544 0.000075 -0.000524 -0.009998 0.010180 147 C 8 XX -0.005152 -0.029587 0.003403 -0.004289 0.004719 148 C 8 YY -0.000139 0.019735 0.022343 -0.025282 0.042029 149 C 8 ZZ 0.013793 -0.004607 0.013497 -0.001872 0.012530 150 C 8 XY -0.021207 0.007482 0.009244 0.017096 -0.011896 151 C 8 XZ 0.000062 -0.000330 0.000145 0.000011 0.000065 152 C 8 YZ -0.000505 0.000211 0.000116 -0.000109 0.000265 153 C 9 S -0.005954 -0.023166 0.007989 0.025164 0.024049 154 C 9 S -0.009294 -0.037402 0.010914 0.039479 0.036053 155 C 9 X -0.019156 -0.008315 -0.041555 0.011147 -0.005205 156 C 9 Y -0.043037 0.006180 0.044754 0.058428 0.015006 157 C 9 Z 0.000940 0.000346 0.000543 -0.000095 0.000589 158 C 9 S 0.061606 0.132647 -0.095946 -0.156676 -0.203569 159 C 9 X -0.044800 0.007931 -0.101518 0.004106 -0.016665 160 C 9 Y -0.068439 0.000655 0.089836 0.075628 -0.009908 161 C 9 Z 0.002054 0.001512 0.000590 -0.001478 0.000314 162 C 9 S -0.500483 2.258132 -0.039223 -2.617322 -0.871336 163 C 9 X 0.400754 -1.324058 -0.142430 2.880370 2.413710 164 C 9 Y -1.554312 0.157171 0.589653 0.848524 0.909225 165 C 9 Z 0.007303 -0.009338 0.000569 0.023842 0.018285 166 C 9 XX -0.004007 0.029701 -0.003461 -0.003827 -0.004625 167 C 9 YY -0.000713 -0.019734 -0.022323 -0.025017 -0.042204 168 C 9 ZZ 0.014056 0.004036 -0.013390 -0.001700 -0.012636 169 C 9 XY -0.021296 -0.006723 -0.009409 0.017187 0.011990 170 C 9 XZ 0.000107 0.000582 -0.000114 -0.000431 -0.000317 171 C 9 YZ -0.000476 0.000202 -0.000212 0.000173 0.000256 172 C 10 S 0.001664 0.011765 -0.019962 0.001051 -0.002802 173 C 10 S 0.006332 0.020445 -0.033219 0.002502 -0.005738 174 C 10 X -0.011108 0.050056 -0.060528 -0.020913 0.010008 175 C 10 Y -0.016023 -0.007224 0.016973 0.002882 -0.021253 176 C 10 Z -0.001087 -0.000106 0.000104 -0.000112 -0.000978 177 C 10 S 0.075126 -0.046616 0.086263 0.005077 -0.018861 178 C 10 X -0.031123 0.093692 -0.113685 -0.052418 0.000329 179 C 10 Y -0.005659 -0.005332 0.035296 0.019502 -0.057772 180 C 10 Z -0.001329 -0.000216 0.000660 0.000895 -0.003732 181 C 10 S -1.235747 -0.304880 1.676554 0.397941 -0.664978 182 C 10 X 0.918275 0.531870 -0.241915 1.351636 -0.782608 183 C 10 Y -0.244246 -0.753021 0.783037 -0.249073 -0.618925 184 C 10 Z -0.018409 -0.003992 -0.002206 -0.010633 0.007809 185 C 10 XX 0.025569 -0.006322 0.007671 0.008492 0.006402 186 C 10 YY 0.020641 0.022959 -0.009810 0.000724 -0.019862 187 C 10 ZZ 0.011974 -0.001862 0.001323 0.004003 -0.004089 188 C 10 XY -0.006130 -0.000919 0.024141 0.014812 0.000655 189 C 10 XZ 0.000120 -0.000180 -0.000119 0.000207 -0.000497 190 C 10 YZ 0.000300 0.000117 -0.000223 -0.000011 -0.000308 191 C 11 S 0.001056 -0.011796 0.019973 0.000802 0.002654 192 C 11 S 0.005295 -0.020648 0.033276 0.002070 0.005484 193 C 11 X 0.013764 0.049514 -0.060294 0.021563 0.010046 194 C 11 Y 0.015467 -0.007872 0.017110 -0.003224 -0.021503 195 C 11 Z 0.001733 -0.000244 0.000480 0.000055 -0.000162 196 C 11 S 0.077708 0.043305 -0.085344 0.005831 0.019417 197 C 11 X 0.036031 0.092029 -0.112989 0.053777 0.000347 198 C 11 Y 0.004818 -0.005503 0.035435 -0.019951 -0.057981 199 C 11 Z 0.002579 -0.000151 0.001103 -0.000534 -0.001535 200 C 11 S -1.205067 0.350600 -1.696168 0.409561 0.682671 201 C 11 X -0.897954 0.583276 -0.248536 -1.344799 -0.784491 202 C 11 Y 0.201352 -0.769748 0.788898 0.251582 -0.622933 203 C 11 Z 0.020133 -0.002391 0.006267 0.001127 0.000298 204 C 11 XX 0.025841 0.005277 -0.007332 0.008327 -0.006495 205 C 11 YY 0.019807 -0.023821 0.010007 0.000574 0.019753 206 C 11 ZZ 0.012053 0.001317 -0.001154 0.004065 0.004185 207 C 11 XY -0.005944 0.001102 -0.024110 0.014879 -0.000582 208 C 11 XZ 0.000232 0.000165 0.000171 0.000308 0.000465 209 C 11 YZ 0.000401 0.000053 0.000033 -0.000059 0.000116 210 C 12 S 0.021928 -0.006720 0.013687 0.012269 -0.018819 211 C 12 S 0.034108 -0.013146 0.024102 0.014976 -0.028458 212 C 12 X 0.054474 -0.037248 0.007907 -0.032420 0.023307 213 C 12 Y 0.018212 0.021989 0.028140 0.043884 -0.022954 214 C 12 Z 0.000411 -0.000120 0.000330 -0.000582 -0.000051 215 C 12 S -0.129272 0.004961 -0.004632 -0.127068 0.095334 216 C 12 X 0.023997 -0.028814 -0.069208 -0.013606 0.043018 217 C 12 Y 0.091712 0.069249 0.110161 0.159228 -0.101141 218 C 12 Z 0.000920 0.000292 -0.000163 -0.000022 -0.001099 219 C 12 S -1.167888 0.641723 -1.988331 -1.256211 2.989551 220 C 12 X 1.302016 -0.631205 1.946963 -0.738230 -0.100584 221 C 12 Y -0.860841 -0.952176 -0.900527 -1.797449 1.591223 222 C 12 Z 0.006484 -0.006958 0.021660 -0.006784 -0.006994 223 C 12 XX 0.012184 -0.047635 0.024983 -0.045452 0.002510 224 C 12 YY -0.042273 0.025257 -0.003941 -0.021057 0.037670 225 C 12 ZZ -0.004222 -0.007098 0.006276 -0.016222 -0.002874 226 C 12 XY -0.011466 -0.004848 -0.027522 0.022182 -0.007036 227 C 12 XZ 0.000012 -0.000633 0.000143 -0.000556 -0.000168 228 C 12 YZ -0.000037 -0.000121 -0.000457 0.000298 0.000000 229 C 13 S 0.022344 0.005654 -0.013575 0.012275 0.018697 230 C 13 S 0.034908 0.011517 -0.023950 0.014951 0.028240 231 C 13 X -0.055816 -0.035359 0.007510 0.032351 0.023645 232 C 13 Y -0.017267 0.023010 0.028150 -0.043436 -0.022776 233 C 13 Z 0.000214 -0.000395 0.000316 0.000631 0.000525 234 C 13 S -0.129319 0.001724 0.003452 -0.127854 -0.095053 235 C 13 X -0.024606 -0.028225 -0.069680 0.013742 0.043010 236 C 13 Y -0.089154 0.074527 0.109977 -0.158246 -0.100327 237 C 13 Z 0.000383 -0.000144 -0.000407 0.000249 0.000527 238 C 13 S -1.220280 -0.580521 1.987030 -1.248238 -2.982062 239 C 13 X -1.335424 -0.589766 1.942525 0.740878 -0.090436 240 C 13 Y 0.833252 -1.007096 -0.898140 1.787612 1.588825 241 C 13 Z -0.008609 -0.009547 0.024367 0.003885 -0.013081 242 C 13 XX 0.014458 0.047491 -0.025101 -0.045442 -0.002751 243 C 13 YY -0.043260 -0.023324 0.003539 -0.021734 -0.037724 244 C 13 ZZ -0.003813 0.007428 -0.006331 -0.016181 0.002903 245 C 13 XY -0.011368 0.005090 0.027637 0.022337 0.007106 246 C 13 XZ 0.000063 0.000327 -0.000134 -0.000373 -0.000004 247 C 13 YZ 0.000339 0.000009 0.000446 0.000203 0.000132 248 C 14 S 0.004702 -0.002815 0.003529 -0.019686 0.013068 249 C 14 S 0.006189 -0.008297 0.007118 -0.041699 0.030075 250 C 14 X 0.020331 -0.036584 -0.020471 0.010372 -0.017781 251 C 14 Y 0.041649 0.004126 0.005201 -0.011207 0.003723 252 C 14 Z 0.000074 -0.000308 -0.000313 0.000653 -0.001014 253 C 14 S -0.048384 -0.078969 0.015270 -0.113753 0.121982 254 C 14 X 0.002162 -0.040441 -0.077199 0.039676 0.012084 255 C 14 Y 0.084535 0.061383 0.013470 0.032796 -0.018184 256 C 14 Z -0.000338 -0.000107 -0.000953 0.001987 -0.002535 257 C 14 S -0.247220 1.227818 -0.634462 4.752189 -4.148044 258 C 14 X 0.879599 -0.520751 0.276631 0.312712 -0.968254 259 C 14 Y 0.168465 -1.111980 0.288523 -2.338518 1.578843 260 C 14 Z 0.005005 -0.005390 0.001597 -0.000103 -0.003249 261 C 14 XX -0.009150 0.002904 0.014560 -0.060501 0.066153 262 C 14 YY -0.011916 -0.046851 -0.003959 -0.054827 0.043594 263 C 14 ZZ 0.000621 -0.015839 0.010554 -0.032858 0.023942 264 C 14 XY 0.024442 0.001479 0.004008 -0.007275 0.002069 265 C 14 XZ -0.000016 0.000092 -0.000013 -0.000102 0.000038 266 C 14 YZ 0.000233 -0.000008 0.000021 0.000052 -0.000119 267 C 15 S 0.004765 0.002732 -0.003500 -0.019638 -0.013182 268 C 15 S 0.006425 0.008274 -0.007087 -0.041577 -0.030306 269 C 15 X -0.021485 -0.035863 -0.020536 -0.010111 -0.017693 270 C 15 Y -0.041234 0.005818 0.004862 0.011167 0.003835 271 C 15 Z -0.000938 -0.000417 -0.000433 -0.000966 -0.001642 272 C 15 S -0.045293 0.081545 -0.015805 -0.112994 -0.122507 273 C 15 X -0.003116 -0.040303 -0.077524 -0.039419 0.011986 274 C 15 Y -0.081873 0.065029 0.012752 -0.032420 -0.018005 275 C 15 Z -0.000689 -0.000238 -0.001117 -0.001446 -0.001863 276 C 15 S -0.288996 -1.239174 0.636698 4.731078 4.175377 277 C 15 X -0.899501 -0.485734 0.276981 -0.311529 -0.969427 278 C 15 Y -0.208454 -1.117355 0.290869 2.329336 1.592035 279 C 15 Z -0.012819 -0.007616 -0.000448 -0.015397 -0.024139 280 C 15 XX -0.009279 -0.002199 -0.014620 -0.060326 -0.066468 281 C 15 YY -0.010218 0.047628 0.003837 -0.054484 -0.043738 282 C 15 ZZ 0.001236 0.015993 -0.010612 -0.032681 -0.024178 283 C 15 XY 0.024211 -0.002347 -0.003860 -0.007339 -0.002164 284 C 15 XZ -0.000271 -0.000291 -0.000047 -0.000889 -0.001268 285 C 15 YZ 0.000657 -0.000254 0.000018 0.000462 0.000583 286 C 16 S -0.002654 -0.010459 0.002477 -0.009708 0.000242 287 C 16 S -0.006716 -0.019563 0.004516 -0.020246 0.005181 288 C 16 X 0.012230 -0.001826 0.010511 0.019150 -0.038950 289 C 16 Y 0.023597 0.030369 0.009334 -0.027189 0.038423 290 C 16 Z 0.000333 -0.000199 0.000020 0.001177 -0.002170 291 C 16 S -0.030810 0.001520 0.000302 -0.058330 0.119954 292 C 16 X 0.061667 -0.027973 -0.008512 0.030155 -0.103084 293 C 16 Y 0.042783 0.019480 0.056624 -0.078116 0.032419 294 C 16 Z 0.000868 -0.000323 -0.000292 0.002934 -0.006281 295 C 16 S 0.460937 1.975375 -0.139126 2.638676 -1.846576 296 C 16 X -0.478073 -0.592727 -0.362407 -1.233896 1.222987 297 C 16 Y 0.310159 0.667914 0.129070 -0.168646 0.969531 298 C 16 Z -0.002145 -0.010374 -0.005203 -0.015501 0.017420 299 C 16 XX -0.027738 0.005040 0.004989 -0.023658 0.048609 300 C 16 YY -0.001373 -0.034948 0.004766 -0.027523 0.005590 301 C 16 ZZ -0.002068 -0.008247 -0.001505 -0.016899 0.020787 302 C 16 XY 0.012140 0.012154 -0.001312 0.013339 -0.000503 303 C 16 XZ -0.000400 0.000184 0.000156 -0.000166 0.000626 304 C 16 YZ 0.000225 0.000294 -0.000032 0.000354 -0.000156 305 C 17 S -0.002244 0.010683 -0.002548 -0.009608 -0.000214 306 C 17 S -0.005949 0.020074 -0.004663 -0.020110 -0.005164 307 C 17 X -0.012301 -0.001220 0.010524 -0.019278 -0.039088 308 C 17 Y -0.022150 0.031051 0.009097 0.027202 0.038491 309 C 17 Z -0.001021 0.000126 -0.000471 -0.001316 -0.002395 310 C 17 S -0.031000 0.000423 -0.000453 -0.059600 -0.120895 311 C 17 X -0.062759 -0.025286 -0.009035 -0.031144 -0.103511 312 C 17 Y -0.042227 0.020808 0.056685 0.077965 0.032770 313 C 17 Z -0.002473 -0.001113 -0.001173 -0.001895 -0.006077 314 C 17 S 0.386583 -2.023459 0.149319 2.626774 1.847267 315 C 17 X 0.459537 -0.627400 -0.358526 1.230525 1.224412 316 C 17 Y -0.275020 0.673878 0.121004 0.173412 0.971093 317 C 17 Z 0.000915 0.006553 -0.007921 0.001775 0.012316 318 C 17 XX -0.028001 -0.003654 -0.005271 -0.024067 -0.048855 319 C 17 YY 0.000086 0.035283 -0.004862 -0.027512 -0.005719 320 C 17 ZZ -0.001798 0.008596 0.001505 -0.016998 -0.020911 321 C 17 XY 0.011441 -0.012693 0.001475 0.013247 0.000481 322 C 17 XZ -0.000259 -0.000474 0.000157 0.000413 -0.000153 323 C 17 YZ -0.000039 0.000228 0.000020 -0.000056 0.000015 324 C 18 S 0.003651 0.009058 -0.008378 0.022982 -0.014143 325 C 18 S 0.004221 0.013788 -0.014221 0.035576 -0.019925 326 C 18 X 0.020568 -0.037365 -0.000560 0.020250 -0.058838 327 C 18 Y 0.010333 0.053401 -0.014615 0.027935 0.018206 328 C 18 Z 0.000185 0.000029 0.000295 0.000324 -0.000839 329 C 18 S -0.050202 -0.058474 0.035288 -0.139985 0.117472 330 C 18 X 0.090281 -0.024046 0.027654 0.025612 -0.122637 331 C 18 Y 0.061702 0.094393 -0.016296 0.107465 -0.037441 332 C 18 Z 0.000896 0.000400 0.000614 0.000958 -0.002819 333 C 18 S -0.853673 -1.057155 -0.023341 -2.339873 1.695456 334 C 18 X 0.177836 -0.249960 -0.190542 1.528189 -1.775938 335 C 18 Y 0.153781 1.060956 -0.022542 0.643072 -0.009601 336 C 18 Z -0.000446 -0.002257 -0.000426 0.009137 -0.011970 337 C 18 XX -0.013437 -0.022596 -0.006132 -0.000065 0.000417 338 C 18 YY -0.010421 0.007892 -0.001653 -0.028414 0.046548 339 C 18 ZZ 0.000701 -0.001927 0.002385 -0.004327 -0.000335 340 C 18 XY -0.029803 -0.004554 -0.003010 0.004332 -0.001687 341 C 18 XZ -0.000079 -0.000024 0.000089 0.000097 0.000078 342 C 18 YZ -0.000314 0.000006 0.000077 -0.000030 0.000196 343 C 19 S 0.003206 -0.009342 0.008462 0.022875 0.014245 344 C 19 S 0.003515 -0.014157 0.014348 0.035374 0.020071 345 C 19 X -0.022136 -0.036409 -0.000533 -0.020365 -0.059035 346 C 19 Y -0.007942 0.053944 -0.014939 -0.027766 0.018063 347 C 19 Z 0.000914 -0.000704 0.000108 0.001241 0.001439 348 C 19 S -0.047757 0.061715 -0.035824 -0.140214 -0.118480 349 C 19 X -0.091545 -0.020080 0.027189 -0.026042 -0.122752 350 C 19 Y -0.057632 0.097359 -0.017070 -0.107053 -0.037836 351 C 19 Z 0.002074 -0.001767 0.000078 0.003984 0.003756 352 C 19 S -0.808543 1.103170 0.014015 -2.327383 -1.706666 353 C 19 X -0.188770 -0.237905 -0.189492 -1.521918 -1.783974 354 C 19 Y -0.108389 1.072771 -0.030372 -0.637593 -0.008950 355 C 19 Z -0.007620 0.006592 0.002195 -0.029346 -0.027989 356 C 19 XX -0.012613 0.023271 0.005966 -0.000297 -0.000502 357 C 19 YY -0.010935 -0.007260 0.001672 -0.028572 -0.046788 358 C 19 ZZ 0.000764 0.002016 -0.002344 -0.004396 0.000261 359 C 19 XY -0.029552 0.005700 0.002777 0.004266 0.001702 360 C 19 XZ -0.000294 0.000357 0.000108 0.000270 0.000138 361 C 19 YZ -0.000518 -0.000303 -0.000155 -0.000004 -0.000600 362 H 20 S 0.000243 -0.008145 -0.001503 -0.004405 -0.001190 363 H 20 S 0.151748 -0.128222 0.226402 -0.236727 0.151583 364 H 20 S 0.210139 -0.115561 0.172367 -0.115134 0.309137 365 H 20 X 0.023330 0.015029 -0.012926 0.010610 -0.000284 366 H 20 Y 0.014260 0.006943 -0.017668 0.019419 -0.007615 367 H 20 Z -0.000597 0.000054 -0.000146 0.000188 -0.000568 368 H 21 S 0.000553 0.008272 0.001197 -0.004272 0.001020 369 H 21 S 0.157767 0.123921 -0.227850 -0.233448 -0.154094 370 H 21 S 0.212338 0.106062 -0.168880 -0.110920 -0.306580 371 H 21 X -0.022565 0.016050 -0.013121 -0.010526 -0.000221 372 H 21 Y -0.013846 0.007659 -0.017866 -0.019319 -0.007684 373 H 21 Z 0.000592 -0.000107 -0.000061 -0.000100 -0.000364 374 CL22 S -0.002824 -0.000225 -0.002214 -0.002608 0.002728 375 CL22 S -0.008229 -0.000343 -0.006293 -0.007564 0.008002 376 CL22 S 0.018259 -0.002604 0.012252 0.016417 -0.018334 377 CL22 S 0.031993 0.022369 0.035312 0.031829 -0.027660 378 CL22 S -0.054595 0.043550 -0.020022 -0.042120 0.066076 379 CL22 S -0.415405 -0.502624 -0.539029 -0.501355 0.318536 380 CL22 X 0.001974 0.013673 0.016993 0.020961 -0.062265 381 CL22 Y -0.036032 -0.059767 -0.068926 -0.066179 0.022837 382 CL22 Z -0.000590 -0.000164 -0.000169 -0.001150 0.002399 383 CL22 X 0.001864 0.000498 0.003960 0.000499 -0.005633 384 CL22 Y -0.003528 -0.007984 -0.006613 -0.007908 0.002381 385 CL22 Z -0.000020 -0.000012 0.000018 -0.000079 0.000119 386 CL22 X -0.013891 -0.003529 -0.028739 -0.004238 0.042246 387 CL22 Y 0.026426 0.057995 0.048444 0.058610 -0.017237 388 CL22 Z 0.000161 0.000093 -0.000125 0.000613 -0.000958 389 CL22 X 0.076728 -0.100176 0.023047 -0.144382 0.292637 390 CL22 Y 0.129977 0.193478 0.308966 0.208554 -0.067577 391 CL22 Z 0.004097 0.000830 0.002177 0.006365 -0.015160 392 CL22 X -0.220181 0.434370 -0.216198 0.548861 -0.464137 393 CL22 Y -0.497638 -0.472218 -0.826301 -0.468139 0.253554 394 CL22 Z -0.007020 0.000083 -0.007424 -0.006793 0.021233 395 CL22 XX -0.025813 0.043420 -0.031732 0.060266 -0.020295 396 CL22 YY 0.014226 0.011151 0.058241 -0.074936 0.045843 397 CL22 ZZ 0.007982 0.035455 0.017957 0.021368 -0.005725 398 CL22 XY 0.078678 -0.061623 0.079723 -0.036455 -0.030294 399 CL22 XZ -0.000058 -0.000594 -0.000235 -0.000110 -0.000054 400 CL22 YZ 0.000683 -0.000461 0.001402 -0.000461 -0.001073 401 CL23 S -0.002826 0.000379 0.002203 -0.002615 -0.002713 402 CL23 S -0.008246 0.000794 0.006260 -0.007590 -0.007959 403 CL23 S 0.018420 0.001595 -0.012163 0.016539 0.018244 404 CL23 S 0.031290 -0.024061 -0.035278 0.031529 0.027467 405 CL23 S -0.056408 -0.040478 0.019671 -0.043003 -0.065811 406 CL23 S -0.398499 0.524120 0.538455 -0.494869 -0.316389 407 CL23 X -0.001862 0.013939 0.017273 -0.020534 -0.062401 408 CL23 Y 0.033878 -0.061814 -0.069013 0.065156 0.022368 409 CL23 Z 0.001005 0.000020 -0.000056 0.000915 0.002039 410 CL23 X -0.001904 0.000574 0.003988 -0.000469 -0.005639 411 CL23 Y 0.003228 -0.008193 -0.006616 0.007789 0.002340 412 CL23 Z 0.000070 -0.000006 0.000031 0.000078 0.000120 413 CL23 X 0.014187 -0.004108 -0.028943 0.004021 0.042291 414 CL23 Y -0.024251 0.059559 0.048459 -0.057754 -0.016934 415 CL23 Z -0.000525 0.000044 -0.000221 -0.000587 -0.000941 416 CL23 X -0.079464 -0.098405 0.021639 0.141783 0.293660 417 CL23 Y -0.123414 0.200620 0.309909 -0.204261 -0.065294 418 CL23 Z -0.005633 -0.000411 0.001734 -0.004554 -0.012235 419 CL23 X 0.236820 0.431286 -0.214136 -0.543281 -0.466452 420 CL23 Y 0.482598 -0.496700 -0.827162 0.459549 0.248729 421 CL23 Z 0.009764 0.000977 -0.008635 0.006012 0.018849 422 CL23 XX -0.027736 -0.042958 0.031728 0.059688 0.020406 423 CL23 YY 0.014185 -0.010809 -0.058634 -0.075585 -0.046033 424 CL23 ZZ 0.006647 -0.035824 -0.017980 0.020889 0.005704 425 CL23 XY 0.081601 0.058710 -0.079490 -0.035852 0.029857 426 CL23 XZ 0.000544 0.000185 0.000148 -0.000033 -0.000130 427 CL23 YZ 0.000609 0.000281 -0.001727 -0.000344 0.000733 428 H 24 S -0.037341 -0.055817 -0.010128 -0.033635 0.018274 429 H 24 S -0.192455 -0.208647 -0.087926 -0.036648 0.047991 430 H 24 S 0.063408 0.360243 0.031719 0.633358 -0.490174 431 H 24 X 0.011282 -0.006194 0.003049 -0.005866 -0.003220 432 H 24 Y 0.000629 -0.008266 0.004328 -0.009042 0.002145 433 H 24 Z 0.000110 -0.000084 -0.000015 0.000057 -0.000125 434 H 25 S -0.035137 0.057550 0.009756 -0.033387 -0.018268 435 H 25 S -0.184683 0.216591 0.086197 -0.035392 -0.046634 436 H 25 S 0.051305 -0.365483 -0.031625 0.629886 0.492119 437 H 25 X -0.011487 -0.005748 0.002970 0.005786 -0.003166 438 H 25 Y -0.001010 -0.008305 0.004353 0.009036 0.002246 439 H 25 Z -0.000448 0.000107 -0.000062 -0.000460 -0.000670 440 H 26 S -0.047438 0.021692 -0.004406 -0.023299 0.053271 441 H 26 S -0.241560 0.171918 0.087211 -0.012794 0.183155 442 H 26 S 0.374836 -0.019393 0.148859 0.069161 -0.138180 443 H 26 X 0.000056 -0.004718 -0.008302 -0.012319 0.013940 444 H 26 Y 0.002328 0.012465 -0.004884 0.017290 0.000109 445 H 26 Z 0.000060 -0.000177 -0.000080 -0.000223 0.000241 446 H 27 S -0.048344 -0.019632 0.004026 -0.023618 -0.053363 447 H 27 S -0.247644 -0.162612 -0.089956 -0.016107 -0.183206 448 H 27 S 0.375223 0.002945 -0.145702 0.070913 0.137418 449 H 27 X -0.000192 -0.004874 -0.008364 0.012249 0.013988 450 H 27 Y -0.001717 0.012626 -0.004928 -0.017126 0.000077 451 H 27 Z -0.000511 -0.000006 -0.000198 -0.000294 -0.000361 452 H 28 S -0.050388 0.002637 -0.016514 0.021676 0.000325 453 H 28 S -0.344254 -0.094843 -0.075004 -0.133099 0.277171 454 H 28 S 0.155765 -0.119789 0.134582 -0.373558 0.186533 455 H 28 X -0.002392 -0.002378 -0.006773 0.013805 -0.010358 456 H 28 Y 0.005894 0.007287 0.007124 -0.000869 -0.005034 457 H 28 Z 0.000060 0.000061 0.000079 0.000053 -0.000005 458 H 29 S -0.050484 -0.000798 0.016197 0.021365 -0.000280 459 H 29 S -0.341007 0.109317 0.072085 -0.134058 -0.277339 460 H 29 S 0.163040 0.114597 -0.134613 -0.369569 -0.186459 461 H 29 X 0.002343 -0.002438 -0.006824 -0.013781 -0.010386 462 H 29 Y -0.005650 0.007552 0.007089 0.000911 -0.004937 463 H 29 Z 0.000333 0.000056 -0.000028 -0.000177 0.000180 464 O 30 S 0.001997 0.002417 0.003712 -0.000776 0.012223 465 O 30 S 0.002388 0.005389 0.005395 -0.000294 0.021051 466 O 30 X -0.023922 0.018488 0.003208 -0.016816 -0.001325 467 O 30 Y 0.008963 0.023502 -0.026420 -0.001399 -0.027925 468 O 30 Z 0.000765 -0.000245 0.000087 0.000262 -0.000486 469 O 30 S -0.021635 0.006039 -0.030447 0.017292 -0.062783 470 O 30 X -0.035499 0.043645 -0.014208 -0.021128 -0.006897 471 O 30 Y 0.016728 0.035815 -0.033545 -0.003131 -0.038907 472 O 30 Z 0.000832 -0.000503 0.000038 0.000327 -0.000755 473 O 30 S 0.128098 -0.369696 0.092723 -0.164926 -0.358327 474 O 30 X -0.089119 -0.077377 0.110869 -0.141696 0.059129 475 O 30 Y 0.043522 -0.045338 -0.084779 -0.028680 -0.146980 476 O 30 Z 0.003941 -0.000328 0.000770 0.001315 -0.001994 477 O 30 XX -0.002628 0.008990 -0.006408 0.003714 0.004759 478 O 30 YY -0.002737 0.000725 -0.000996 0.003959 -0.000993 479 O 30 ZZ -0.006623 0.007737 -0.003125 0.005308 0.003491 480 O 30 XY -0.001223 0.002028 -0.007113 -0.003086 -0.001305 481 O 30 XZ -0.000039 -0.000023 0.000010 -0.000006 -0.000003 482 O 30 YZ -0.000077 -0.000031 0.000015 0.000016 -0.000092 121 122 123 124 125 0.3172 0.3173 0.3180 0.3249 0.3329 A A A A A 1 O 1 S -0.000089 -0.001623 0.009115 0.011285 0.003131 2 O 1 S -0.000120 -0.002997 0.016970 0.021370 0.006613 3 O 1 X 0.000394 0.003580 -0.009427 0.035208 0.041568 4 O 1 Y -0.000454 0.002369 -0.007930 0.025558 -0.028338 5 O 1 Z -0.016565 -0.008911 -0.002087 0.000019 -0.000668 6 O 1 S 0.000887 0.005095 -0.027254 -0.031847 0.002636 7 O 1 X 0.000049 0.002258 -0.001591 0.050734 0.064887 8 O 1 Y -0.000548 0.003251 -0.010073 0.041846 -0.047279 9 O 1 Z -0.037737 -0.020690 -0.004781 0.000225 -0.000616 10 O 1 S -0.003300 0.110173 -0.614366 -0.656245 -0.440031 11 O 1 X 0.004035 0.019028 -0.056680 0.134659 0.089172 12 O 1 Y -0.001724 -0.022270 0.126924 0.176799 0.052457 13 O 1 Z -0.001343 0.002566 -0.000384 -0.001087 -0.004265 14 O 1 XX 0.000204 -0.001861 0.010554 0.008793 0.010863 15 O 1 YY 0.000079 0.000456 -0.000961 0.006815 -0.000279 16 O 1 ZZ 0.000089 -0.002108 0.012003 0.015809 0.007549 17 O 1 XY 0.000093 0.000940 -0.004126 0.001326 -0.004061 18 O 1 XZ -0.002369 -0.001126 -0.000278 0.000003 0.000027 19 O 1 YZ 0.003421 0.001707 0.000434 0.000031 -0.000035 20 N 2 S 0.000187 -0.001135 0.003828 -0.006698 0.009145 21 N 2 S 0.000298 -0.002250 0.008183 -0.011871 0.013467 22 N 2 X 0.000186 0.007171 -0.029425 0.002482 -0.012726 23 N 2 Y 0.000396 -0.001067 0.008929 0.009966 0.024939 24 N 2 Z 0.000351 -0.009372 -0.001026 0.000717 -0.000225 25 N 2 S -0.001190 0.000238 0.006087 0.005131 -0.081816 26 N 2 X 0.000316 0.012232 -0.046096 0.003407 -0.016464 27 N 2 Y 0.000382 -0.005193 0.031646 0.018658 0.022174 28 N 2 Z -0.000381 -0.021515 -0.002677 0.001805 -0.000515 29 N 2 S -0.002119 0.199793 -0.838078 1.012522 0.424834 30 N 2 X 0.000450 0.143459 -0.690559 0.004758 0.128951 31 N 2 Y 0.003150 -0.093673 0.373376 -0.161475 0.048544 32 N 2 Z -0.008998 0.007159 0.007726 0.002821 -0.000568 33 N 2 XX -0.000068 -0.003395 0.014246 -0.006103 -0.009430 34 N 2 YY -0.000023 0.003256 -0.011442 0.006765 0.003870 35 N 2 ZZ -0.000127 -0.005875 0.026731 -0.013987 -0.022843 36 N 2 XY 0.000036 0.002205 -0.008894 0.015614 0.001852 37 N 2 XZ -0.001501 0.001307 0.000286 -0.000070 -0.000076 38 N 2 YZ 0.001060 -0.000156 0.000117 -0.000084 -0.000008 39 N 3 S 0.000562 0.001151 -0.003769 -0.006753 0.009502 40 N 3 S 0.000919 0.002262 -0.008086 -0.012005 0.014009 41 N 3 X 0.001281 0.007644 -0.029580 -0.003015 0.012618 42 N 3 Y -0.000014 -0.002102 0.008662 -0.010230 -0.025756 43 N 3 Z -0.005440 -0.007712 -0.000806 -0.000595 0.000236 44 N 3 S -0.003258 -0.001671 -0.006590 0.004627 -0.084588 45 N 3 X 0.000954 0.011696 -0.046150 -0.003868 0.016385 46 N 3 Y -0.000166 -0.007148 0.031194 -0.019187 -0.023271 47 N 3 Z -0.011541 -0.018439 -0.001947 -0.001405 -0.000109 48 N 3 S -0.006145 -0.156214 0.843782 1.026836 0.431537 49 N 3 X 0.012575 0.157680 -0.695997 -0.014729 -0.136202 50 N 3 Y 0.001192 -0.080492 0.374867 0.166572 -0.047167 51 N 3 Z 0.012266 0.001345 0.004603 -0.003352 0.002877 52 N 3 XX 0.000055 0.003192 -0.014234 -0.006198 -0.009385 53 N 3 YY -0.000128 -0.002692 0.011549 0.006608 0.003677 54 N 3 ZZ -0.000191 0.005128 -0.026894 -0.014429 -0.023548 55 N 3 XY -0.000090 -0.001679 0.009084 0.015892 0.001949 56 N 3 XZ -0.001990 -0.000262 -0.000211 -0.000099 0.000110 57 N 3 YZ 0.000955 -0.000422 -0.000340 -0.000250 -0.000283 58 C 4 S 0.000095 0.001265 -0.005265 -0.008291 -0.017441 59 C 4 S 0.000085 0.003076 -0.013071 -0.010598 -0.028665 60 C 4 X 0.000251 0.007202 -0.030196 -0.015086 0.044592 61 C 4 Y 0.000723 0.017702 -0.073010 0.044174 0.009625 62 C 4 Z -0.004570 -0.008220 -0.001808 0.000381 -0.000795 63 C 4 S -0.002648 0.011280 -0.049500 0.122225 0.083200 64 C 4 X 0.000129 0.014033 -0.056753 -0.032785 0.071273 65 C 4 Y 0.001563 0.028506 -0.115442 0.107219 0.034182 66 C 4 Z -0.017968 -0.034911 -0.007076 0.001698 -0.001684 67 C 4 S 0.040328 -0.041239 0.397537 0.443334 1.379073 68 C 4 X -0.004131 0.032525 -0.168010 0.446243 0.822797 69 C 4 Y -0.007706 -0.024276 -0.125032 -1.218990 -0.611876 70 C 4 Z 0.076510 -0.007777 -0.003475 -0.009862 -0.007599 71 C 4 XX -0.000189 0.015204 -0.064075 0.022292 0.009317 72 C 4 YY -0.000705 0.000186 -0.004310 0.019123 -0.010589 73 C 4 ZZ -0.000490 0.001040 -0.003880 0.015182 0.005486 74 C 4 XY -0.000178 -0.000128 0.000533 -0.009812 -0.002498 75 C 4 XZ 0.000871 -0.003997 0.000197 -0.000425 -0.000220 76 C 4 YZ -0.000305 0.001860 0.000745 -0.000231 -0.000031 77 C 5 S -0.000233 -0.001894 0.005183 -0.008401 -0.018040 78 C 5 S -0.000512 -0.004045 0.012915 -0.010739 -0.029609 79 C 5 X -0.000817 0.007439 -0.030221 0.015512 -0.044788 80 C 5 Y 0.000422 0.015599 -0.073739 -0.044913 -0.009815 81 C 5 Z -0.000757 -0.009463 -0.001296 0.000664 0.000900 82 C 5 S -0.002158 -0.006254 0.049610 0.123433 0.086677 83 C 5 X 0.000309 0.015198 -0.056642 0.033616 -0.071610 84 C 5 Y 0.001189 0.024066 -0.116571 -0.108045 -0.034261 85 C 5 Z -0.004422 -0.039062 -0.007069 0.001320 0.001669 86 C 5 S 0.034415 0.112297 -0.386370 0.448580 1.418061 87 C 5 X -0.054109 -0.019923 -0.172639 -0.433928 -0.802046 88 C 5 Y 0.013058 0.066751 -0.125364 1.219469 0.619029 89 C 5 Z -0.067944 0.034044 0.011905 0.011152 0.008719 90 C 5 XX -0.000535 -0.014155 0.064042 0.022656 0.010066 91 C 5 YY -0.000841 -0.000229 0.004043 0.019341 -0.010606 92 C 5 ZZ -0.000829 -0.000632 0.003892 0.015236 0.005689 93 C 5 XY -0.000037 -0.000335 -0.000676 -0.010379 -0.002832 94 C 5 XZ 0.002831 0.002930 -0.000494 0.000092 0.000207 95 C 5 YZ -0.001328 -0.001419 -0.000485 -0.000070 0.000154 96 C 6 S 0.000273 -0.000904 0.005045 0.022469 0.003144 97 C 6 S 0.000402 -0.001457 0.007476 0.034444 0.001359 98 C 6 X 0.000122 -0.002266 0.011955 -0.012906 -0.046379 99 C 6 Y -0.000149 0.013221 -0.048839 0.088159 0.000059 100 C 6 Z 0.025102 -0.048928 -0.011095 0.001334 -0.000187 101 C 6 S -0.002341 -0.004669 -0.003683 -0.182917 -0.126009 102 C 6 X -0.000546 0.013540 -0.041799 0.032517 -0.060496 103 C 6 Y 0.000278 0.021992 -0.089223 0.132609 -0.003036 104 C 6 Z 0.088460 -0.168654 -0.039108 0.004916 -0.000095 105 C 6 S 0.004723 0.266548 -1.097957 -0.733810 1.191434 106 C 6 X 0.004594 -0.637798 2.475193 -2.488313 -1.649797 107 C 6 Y -0.024967 0.374468 -1.219788 1.414486 0.192010 108 C 6 Z -0.094176 0.175260 0.051769 -0.020953 -0.003458 109 C 6 XX -0.000158 0.002805 -0.015985 -0.021478 -0.029181 110 C 6 YY -0.000390 -0.001144 0.000990 -0.008552 -0.017169 111 C 6 ZZ -0.000294 -0.002159 0.005990 -0.017101 -0.023898 112 C 6 XY -0.000018 -0.002527 0.013369 0.009567 -0.024085 113 C 6 XZ -0.004042 0.006237 0.001654 -0.000423 -0.000186 114 C 6 YZ 0.003340 -0.005905 -0.001584 0.000098 0.000137 115 C 7 S 0.000440 0.001962 -0.005041 0.022107 0.002897 116 C 7 S 0.000712 0.003013 -0.007461 0.033879 0.001036 117 C 7 X 0.000437 -0.001301 0.011851 0.013441 0.046391 118 C 7 Y 0.000293 0.009226 -0.049774 -0.087728 0.000212 119 C 7 Z -0.048396 -0.027379 -0.007071 -0.000031 0.000701 120 C 7 S -0.002690 -0.006219 0.003164 -0.180993 -0.123428 121 C 7 X 0.002352 0.011197 -0.042617 -0.031643 0.060650 122 C 7 Y 0.000995 0.017565 -0.090433 -0.132232 0.003233 123 C 7 Z -0.168732 -0.093517 -0.024782 -0.000030 0.001070 124 C 7 S -0.019008 -0.285254 1.116386 -0.701393 1.191551 125 C 7 X 0.050763 -0.440997 2.509549 2.497161 1.655749 126 C 7 Y 0.021190 0.259315 -1.237815 -1.423535 -0.205671 127 C 7 Z 0.179617 0.094352 0.049449 0.022444 0.009408 128 C 7 XX 0.000035 -0.004027 0.016095 -0.021262 -0.028687 129 C 7 YY -0.000280 0.000247 -0.001012 -0.008364 -0.016588 130 C 7 ZZ -0.000271 0.000851 -0.006144 -0.017056 -0.023682 131 C 7 XY -0.000035 0.002773 -0.013294 0.009270 -0.024624 132 C 7 XZ -0.006906 -0.003022 -0.001183 -0.000564 -0.000267 133 C 7 YZ 0.006140 0.003232 0.000618 -0.000066 0.000217 134 C 8 S -0.000166 0.001584 -0.002883 0.004193 -0.005498 135 C 8 S -0.000287 0.004208 -0.012118 0.008806 -0.006402 136 C 8 X -0.000028 0.005317 -0.021928 0.023778 -0.008422 137 C 8 Y -0.000017 0.002027 -0.009079 -0.008357 -0.006083 138 C 8 Z -0.001083 0.000842 -0.000416 0.000346 -0.000064 139 C 8 S 0.000119 0.027197 -0.141963 0.044813 0.086151 140 C 8 X -0.000201 0.014738 -0.054800 0.077411 -0.026315 141 C 8 Y 0.000230 -0.002265 0.010320 -0.043098 -0.018133 142 C 8 Z 0.005476 -0.018317 -0.004343 0.001025 -0.000116 143 C 8 S 0.025629 -0.648044 2.396930 -1.772970 -1.011541 144 C 8 X 0.006542 0.196653 -1.088008 0.338759 0.538516 145 C 8 Y -0.013209 0.463711 -1.800705 1.237218 0.712686 146 C 8 Z 0.009581 -0.004108 -0.018373 0.010156 0.004561 147 C 8 XX 0.000044 0.007835 -0.035566 0.010031 -0.000075 148 C 8 YY -0.000099 0.012644 -0.059462 0.013736 0.030145 149 C 8 ZZ -0.000209 0.005280 -0.022750 0.014471 0.011614 150 C 8 XY -0.000027 0.001266 -0.008079 -0.033534 0.002778 151 C 8 XZ 0.002725 -0.003195 -0.000950 -0.000077 0.000291 152 C 8 YZ -0.003978 0.007287 0.001549 -0.000280 -0.000039 153 C 9 S -0.000638 -0.001260 0.002793 0.004084 -0.005825 154 C 9 S -0.001130 -0.003641 0.012019 0.008722 -0.006809 155 C 9 X 0.000925 0.005438 -0.022060 -0.023933 0.009527 156 C 9 Y -0.000945 0.002245 -0.009631 0.008326 0.006535 157 C 9 Z 0.001263 -0.000134 0.000573 0.000720 -0.000457 158 C 9 S 0.001222 -0.026330 0.144068 0.047738 0.090568 159 C 9 X 0.003786 0.014213 -0.055023 -0.077381 0.028433 160 C 9 Y -0.001063 -0.000670 0.009748 0.043114 0.018552 161 C 9 Z -0.015036 -0.012972 -0.001015 0.001373 -0.001550 162 C 9 S 0.100331 0.546350 -2.409989 -1.799758 -1.039707 163 C 9 X -0.047087 0.188460 -1.105825 -0.353529 -0.541390 164 C 9 Y -0.044096 0.346915 -1.833064 -1.252946 -0.713289 165 C 9 Z -0.013004 -0.001049 -0.004791 0.000215 -0.001649 166 C 9 XX -0.000588 -0.007771 0.035695 0.010466 0.000447 167 C 9 YY -0.000394 -0.012492 0.059922 0.014477 0.031211 168 C 9 ZZ -0.000124 -0.004415 0.023087 0.014830 0.012156 169 C 9 XY 0.000181 -0.002359 0.007826 -0.033476 0.003181 170 C 9 XZ 0.004112 0.001209 0.000566 0.000002 0.000123 171 C 9 YZ -0.007396 -0.003978 -0.000880 -0.000284 -0.000405 172 C 10 S -0.000082 0.000066 -0.000630 -0.017156 0.026396 173 C 10 S -0.000145 0.000088 -0.001296 -0.029512 0.043313 174 C 10 X 0.000034 -0.006834 0.029124 0.019051 -0.015985 175 C 10 Y 0.000086 0.004377 -0.015537 0.006579 -0.026607 176 C 10 Z 0.018555 -0.031991 -0.006904 0.000029 -0.000213 177 C 10 S 0.000906 -0.005583 0.023809 0.091655 -0.144456 178 C 10 X 0.001480 -0.022778 0.095089 -0.010307 -0.058082 179 C 10 Y 0.000417 0.007658 -0.030272 -0.026700 -0.041373 180 C 10 Z 0.076619 -0.136549 -0.029264 0.000262 -0.001107 181 C 10 S -0.017742 -0.131259 0.487756 -0.803351 -1.958015 182 C 10 X -0.009828 -0.014807 0.235795 0.777007 0.214250 183 C 10 Y -0.006385 -0.285371 1.093924 -1.202774 -1.415325 184 C 10 Z -0.106506 0.158017 0.031596 -0.001384 -0.004131 185 C 10 XX -0.000499 -0.005025 0.016500 -0.021841 -0.011021 186 C 10 YY 0.000235 0.004981 -0.021607 -0.007120 0.013383 187 C 10 ZZ 0.000234 -0.000716 0.004242 0.025032 -0.014529 188 C 10 XY -0.000126 0.000714 -0.004572 -0.007919 0.001550 189 C 10 XZ 0.000556 0.001579 0.000125 0.000555 0.000354 190 C 10 YZ 0.001353 -0.004639 -0.000930 -0.000231 0.000114 191 C 11 S 0.000320 -0.000246 0.000584 -0.017120 0.026694 192 C 11 S 0.000543 -0.000476 0.001185 -0.029426 0.043869 193 C 11 X -0.001683 -0.007603 0.028832 -0.017470 0.016155 194 C 11 Y 0.000186 0.003951 -0.015726 -0.006586 0.026806 195 C 11 Z -0.033394 -0.016839 -0.003721 0.000176 0.000579 196 C 11 S 0.000007 0.006653 -0.024144 0.091544 -0.145558 197 C 11 X -0.002267 -0.020940 0.095014 0.013766 0.059782 198 C 11 Y 0.000868 0.009206 -0.030116 0.026156 0.040942 199 C 11 Z -0.140408 -0.073128 -0.016404 0.001814 0.001118 200 C 11 S -0.078526 0.029083 -0.500936 -0.804856 -1.964266 201 C 11 X -0.010814 -0.076328 0.234360 -0.773556 -0.228092 202 C 11 Y 0.033055 -0.180527 1.109868 1.206118 1.414915 203 C 11 Z 0.177570 0.075488 0.014713 -0.001655 0.013113 204 C 11 XX -0.000366 0.003315 -0.017019 -0.021526 -0.010529 205 C 11 YY 0.000246 -0.005119 0.021595 -0.006981 0.013962 206 C 11 ZZ 0.000503 0.001775 -0.004207 0.024900 -0.014845 207 C 11 XY -0.000368 -0.001152 0.004422 -0.007522 0.001656 208 C 11 XZ -0.000378 -0.001676 0.000218 0.000426 0.000063 209 C 11 YZ 0.003728 0.003156 0.000662 -0.000085 0.000062 210 C 12 S -0.000115 0.001718 -0.005464 -0.005191 0.002226 211 C 12 S -0.000140 0.001211 -0.003438 -0.015675 -0.000431 212 C 12 X -0.000182 -0.002012 0.007884 0.003047 0.016247 213 C 12 Y -0.000436 -0.003453 0.014880 -0.045722 0.011019 214 C 12 Z 0.016490 -0.028685 -0.006313 0.000125 0.000230 215 C 12 S 0.001425 -0.039344 0.133514 -0.137635 -0.116919 216 C 12 X -0.000980 -0.000814 0.011800 0.063740 0.020363 217 C 12 Y -0.001754 0.009463 -0.031653 -0.092124 0.039695 218 C 12 Z 0.067437 -0.120255 -0.028037 0.002728 0.000836 219 C 12 S -0.000408 0.290157 -1.191055 2.236270 2.283806 220 C 12 X 0.012886 -0.401871 1.384800 -2.140209 0.035889 221 C 12 Y 0.015974 -0.143323 0.435385 0.196868 0.450664 222 C 12 Z 0.063032 -0.116485 -0.003879 -0.023650 -0.005442 223 C 12 XX 0.000151 -0.008720 0.031044 -0.052007 -0.036918 224 C 12 YY 0.000491 -0.017249 0.060828 -0.052413 -0.011570 225 C 12 ZZ 0.000233 -0.001921 0.004951 -0.012460 -0.026517 226 C 12 XY -0.000059 0.003970 -0.015122 0.013362 0.019021 227 C 12 XZ 0.003499 -0.005151 -0.000784 -0.000554 -0.000377 228 C 12 YZ -0.001705 0.002899 0.000617 -0.000092 0.000231 229 C 13 S -0.000692 -0.001931 0.005326 -0.005005 0.002487 230 C 13 S -0.000997 -0.002007 0.003196 -0.015380 -0.000036 231 C 13 X 0.000008 -0.001965 0.007767 -0.003268 -0.016026 232 C 13 Y -0.000458 -0.002906 0.015289 0.045305 -0.012180 233 C 13 Z -0.029965 -0.015450 -0.002438 0.001626 -0.000560 234 C 13 S 0.005075 0.030205 -0.133363 -0.138660 -0.118575 235 C 13 X 0.000386 -0.004228 0.011483 -0.063608 -0.019642 236 C 13 Y 0.000736 0.008973 -0.030741 0.090324 -0.044151 237 C 13 Z -0.124217 -0.065298 -0.013415 0.003229 -0.001450 238 C 13 S 0.094449 -0.115619 1.213417 2.231687 2.280019 239 C 13 X 0.011233 -0.249655 1.401819 2.134234 -0.028126 240 C 13 Y -0.057342 -0.149118 0.430821 -0.183803 -0.430629 241 C 13 Z -0.114410 -0.061684 0.002540 0.027085 0.011331 242 C 13 XX 0.000764 0.006009 -0.030968 -0.052052 -0.036917 243 C 13 YY 0.001804 0.013962 -0.061251 -0.052666 -0.012015 244 C 13 ZZ -0.000146 0.000445 -0.004907 -0.012542 -0.026825 245 C 13 XY -0.000430 -0.003039 0.015037 0.013577 0.019521 246 C 13 XZ 0.005798 0.002391 0.000493 -0.000295 -0.000163 247 C 13 YZ -0.003071 -0.001612 0.000116 0.000722 0.000083 248 C 14 S 0.000204 -0.002002 0.007365 0.010107 0.003256 249 C 14 S 0.000358 -0.003068 0.010048 0.016282 0.008911 250 C 14 X -0.000242 -0.005887 0.028204 -0.010934 -0.013576 251 C 14 Y 0.000027 -0.001608 0.008661 0.024736 -0.017486 252 C 14 Z 0.008256 -0.016778 -0.003071 0.000231 0.000285 253 C 14 S -0.000474 0.017205 -0.091995 -0.064631 0.059179 254 C 14 X -0.000292 -0.007898 0.036151 0.029442 0.024359 255 C 14 Y -0.000416 0.004064 -0.010111 0.043748 -0.040161 256 C 14 Z 0.022397 -0.047109 -0.009404 0.001530 0.001248 257 C 14 S -0.017153 -0.220510 1.341343 -0.940490 -1.428978 258 C 14 X -0.009518 0.047606 -0.017626 -0.404922 -0.548419 259 C 14 Y 0.005871 0.060729 -0.421754 0.154491 0.077171 260 C 14 Z -0.016690 0.033889 0.011221 -0.006499 -0.004040 261 C 14 XX 0.000141 0.002799 -0.019489 0.008720 0.035444 262 C 14 YY 0.000204 -0.001407 -0.000372 -0.007644 0.012994 263 C 14 ZZ -0.000043 0.004099 -0.020471 -0.005154 0.004830 264 C 14 XY -0.000122 0.000346 -0.001239 -0.002441 -0.003455 265 C 14 XZ -0.000599 0.001280 0.000387 -0.000042 0.000138 266 C 14 YZ 0.001281 -0.002124 -0.000302 0.000004 -0.000082 267 C 15 S 0.000496 0.002135 -0.007325 0.009872 0.002985 268 C 15 S 0.000979 0.003229 -0.009913 0.015960 0.008502 269 C 15 X -0.000164 -0.006174 0.028148 0.010692 0.013134 270 C 15 Y -0.000044 -0.002130 0.008610 -0.024336 0.018267 271 C 15 Z -0.016286 -0.009464 -0.002610 -0.000590 0.000093 272 C 15 S 0.001880 -0.018855 0.093283 -0.062045 0.061543 273 C 15 X 0.001231 -0.009245 0.036339 -0.030152 -0.025801 274 C 15 Y 0.000464 0.002276 -0.009858 -0.042886 0.041031 275 C 15 Z -0.045271 -0.027431 -0.006706 -0.002065 -0.001824 276 C 15 S -0.119114 0.182421 -1.374224 -0.948536 -1.419056 277 C 15 X -0.017112 0.018729 -0.026359 0.400785 0.550973 278 C 15 Y -0.064298 0.048143 -0.436573 -0.155207 -0.071128 279 C 15 Z 0.033810 0.021546 0.001320 0.004839 0.014817 280 C 15 XX 0.000653 -0.003032 0.019995 0.009120 0.035773 281 C 15 YY 0.001146 0.000859 0.000739 -0.007207 0.013045 282 C 15 ZZ 0.000754 -0.004053 0.020729 -0.004917 0.005085 283 C 15 XY 0.000042 -0.000414 0.001288 -0.002386 -0.003643 284 C 15 XZ -0.001213 -0.000665 -0.000513 0.000078 0.000983 285 C 15 YZ 0.002212 0.000950 0.000625 0.000036 -0.000331 286 C 16 S 0.000148 -0.000342 0.001929 0.007949 -0.006534 287 C 16 S 0.000238 -0.001930 0.008251 0.008161 -0.009311 288 C 16 X -0.000561 0.006726 -0.017945 0.024453 -0.033047 289 C 16 Y -0.000050 0.001665 -0.010438 0.009853 0.012317 290 C 16 Z 0.030865 -0.056201 -0.013536 0.002219 -0.000736 291 C 16 S -0.000746 -0.028066 0.098741 -0.146460 0.082274 292 C 16 X -0.001797 0.036147 -0.120211 0.109268 -0.089280 293 C 16 Y -0.000034 0.004406 -0.020292 -0.009432 -0.027496 294 C 16 Z 0.103967 -0.188039 -0.046024 0.007497 -0.001992 295 C 16 S -0.016887 0.348651 -1.235551 0.765033 -0.460995 296 C 16 X 0.008260 -0.047729 0.101894 0.391144 0.410585 297 C 16 Y 0.007127 -0.173060 0.499967 -0.475748 1.100107 298 C 16 Z -0.127855 0.228763 0.052225 -0.000518 0.004816 299 C 16 XX 0.000129 -0.011949 0.042632 -0.036185 0.030550 300 C 16 YY -0.000096 -0.005773 0.023155 -0.029472 -0.017569 301 C 16 ZZ -0.000195 -0.002312 0.008253 -0.010084 0.011496 302 C 16 XY -0.000239 0.001260 -0.004506 -0.000546 0.006705 303 C 16 XZ -0.005673 0.009621 0.002770 -0.000440 0.000328 304 C 16 YZ 0.003307 -0.006062 -0.001688 0.000475 0.000087 305 C 17 S 0.000666 0.000867 -0.001816 0.007705 -0.006704 306 C 17 S 0.001312 0.002656 -0.008052 0.007767 -0.009582 307 C 17 X 0.001653 0.005026 -0.018021 -0.024195 0.032896 308 C 17 Y -0.000432 0.001773 -0.010746 -0.009939 -0.011452 309 C 17 Z -0.057444 -0.030222 -0.009572 -0.001783 0.001461 310 C 17 S 0.002395 0.022674 -0.098918 -0.145127 0.083088 311 C 17 X 0.006648 0.030287 -0.120904 -0.109021 0.088868 312 C 17 Y -0.000872 0.005190 -0.021219 0.009711 0.029582 313 C 17 Z -0.192963 -0.101160 -0.030825 -0.004305 0.004563 314 C 17 S -0.122515 -0.347145 1.227350 0.783200 -0.445095 315 C 17 X -0.067168 -0.083135 0.094742 -0.380283 -0.404223 316 C 17 Y 0.011131 -0.112225 0.510330 0.465839 -1.093509 317 C 17 Z 0.235491 0.124754 0.020903 -0.014293 -0.009499 318 C 17 XX 0.002186 0.010853 -0.042642 -0.036071 0.030581 319 C 17 YY 0.000455 0.004799 -0.022965 -0.029454 -0.017508 320 C 17 ZZ 0.000768 0.002392 -0.008143 -0.010051 0.011548 321 C 17 XY -0.000267 -0.001042 0.004452 -0.000337 0.006898 322 C 17 XZ -0.010229 -0.005149 -0.001159 0.000286 0.000372 323 C 17 YZ 0.006209 0.003380 0.000742 -0.000189 -0.000179 324 C 18 S -0.000136 0.000802 -0.001869 -0.001650 -0.002253 325 C 18 S -0.000240 0.000502 -0.000106 -0.005974 -0.001656 326 C 18 X -0.000246 0.003155 -0.007760 -0.021810 -0.051629 327 C 18 Y -0.000162 0.005467 -0.024537 0.023907 0.036660 328 C 18 Z -0.000418 0.000683 -0.000314 0.000124 -0.000793 329 C 18 S 0.000359 -0.020809 0.072785 -0.059759 0.049168 330 C 18 X -0.000539 0.019765 -0.068315 0.000107 -0.121309 331 C 18 Y -0.000634 0.019744 -0.076756 0.064828 0.028587 332 C 18 Z 0.012330 -0.022863 -0.007373 0.001856 -0.002129 333 C 18 S 0.013841 0.114204 -0.619029 1.029676 0.013851 334 C 18 X -0.012413 0.016476 0.173289 -0.377199 -0.813688 335 C 18 Y -0.000284 0.028409 -0.185968 0.000438 0.389403 336 C 18 Z 0.001888 -0.002098 0.000660 -0.002299 -0.006696 337 C 18 XX -0.000191 -0.006281 0.025626 -0.031840 -0.001074 338 C 18 YY 0.000002 -0.005218 0.016331 -0.012230 0.031209 339 C 18 ZZ -0.000068 -0.000308 0.001298 -0.003119 -0.001379 340 C 18 XY 0.000299 -0.004326 0.016500 -0.006217 0.003672 341 C 18 XZ 0.000011 0.000078 0.000133 -0.000154 -0.000073 342 C 18 YZ -0.007134 0.012670 0.003367 -0.000557 0.000038 343 C 19 S -0.000602 -0.000864 0.001704 -0.001523 -0.002239 344 C 19 S -0.000930 -0.000734 -0.000136 -0.005709 -0.001618 345 C 19 X 0.000349 0.003360 -0.007782 0.021756 0.051690 346 C 19 Y 0.000510 0.004751 -0.024342 -0.024166 -0.036801 347 C 19 Z 0.000577 0.000005 0.000923 0.001161 -0.000279 348 C 19 S 0.003284 0.018213 -0.071504 -0.059273 0.049441 349 C 19 X 0.002233 0.019352 -0.068540 0.000357 0.122296 350 C 19 Y 0.002608 0.016944 -0.076154 -0.065190 -0.029956 351 C 19 Z -0.023750 -0.013320 -0.002641 0.000992 -0.000472 352 C 19 S 0.075314 -0.063207 0.630671 1.009854 0.013315 353 C 19 X 0.030299 0.001505 0.175706 0.373454 0.802476 354 C 19 Y 0.058151 0.072259 -0.177578 -0.010801 -0.387061 355 C 19 Z -0.002007 -0.002221 0.010926 0.015456 0.006698 356 C 19 XX 0.000482 0.005583 -0.025488 -0.031455 -0.000669 357 C 19 YY 0.000767 0.004422 -0.016129 -0.011916 0.030988 358 C 19 ZZ -0.000585 -0.000128 -0.001192 -0.003004 -0.001335 359 C 19 XY -0.000196 0.003566 -0.016739 -0.006333 0.003701 360 C 19 XZ -0.000043 -0.000013 -0.000444 -0.000717 -0.000181 361 C 19 YZ -0.013147 -0.006730 -0.002382 -0.000686 0.000680 362 H 20 S 0.000262 0.003086 -0.015802 -0.025036 0.015943 363 H 20 S 0.002718 0.101041 -0.459202 -0.155379 0.199134 364 H 20 S -0.003935 -0.007334 0.001060 0.034941 -0.358430 365 H 20 X -0.000107 0.006398 -0.025138 0.016945 0.007193 366 H 20 Y -0.000117 -0.000862 0.006043 0.015333 -0.002848 367 H 20 Z 0.003202 -0.002111 0.000333 -0.000126 -0.000380 368 H 21 S 0.000846 -0.003406 0.015720 -0.025333 0.016397 369 H 21 S 0.004937 -0.103067 0.460711 -0.153362 0.206837 370 H 21 S -0.006568 -0.001580 -0.001992 0.038749 -0.365918 371 H 21 X 0.000275 0.005569 -0.025203 -0.016983 -0.007135 372 H 21 Y 0.000179 -0.001659 0.006056 -0.015145 0.003188 373 H 21 Z -0.003767 -0.000045 0.000693 0.000229 0.000591 374 CL22 S 0.000004 -0.000502 0.001839 -0.000631 -0.000754 375 CL22 S 0.000012 -0.001557 0.005716 -0.002145 -0.002290 376 CL22 S -0.000021 0.004460 -0.016553 0.008086 0.006068 377 CL22 S -0.000084 -0.000175 0.001749 -0.012372 0.002833 378 CL22 S -0.000245 -0.019503 0.072879 -0.051219 -0.020369 379 CL22 S 0.004849 0.017831 -0.083299 0.323449 -0.028032 380 CL22 X 0.000406 -0.003526 0.015036 -0.027004 -0.087418 381 CL22 Y 0.000602 0.009314 -0.036752 0.082511 -0.040619 382 CL22 Z -0.077530 0.138404 0.032124 -0.003357 -0.000804 383 CL22 X -0.000006 -0.000034 0.000355 -0.003382 -0.008479 384 CL22 Y 0.000068 0.000967 -0.003815 0.007941 -0.003963 385 CL22 Z -0.004387 0.007852 0.001800 -0.000189 -0.000079 386 CL22 X 0.000033 0.000012 -0.001658 0.024039 0.063727 387 CL22 Y -0.000523 -0.006707 0.026543 -0.057662 0.031123 388 CL22 Z 0.034874 -0.062412 -0.014332 0.001515 0.000601 389 CL22 X -0.003762 0.034586 -0.137004 0.106689 0.418719 390 CL22 Y -0.001908 -0.054506 0.211401 -0.412905 0.168087 391 CL22 Z 0.470909 -0.839843 -0.195797 0.020408 0.003680 392 CL22 X 0.002327 -0.013213 0.081858 0.061337 -0.474987 393 CL22 Y 0.004368 0.082741 -0.320557 0.756773 -0.257862 394 CL22 Z -0.613308 1.093513 0.252802 -0.023090 -0.003080 395 CL22 XX -0.000069 -0.004023 0.018375 0.002924 0.002767 396 CL22 YY 0.000279 -0.019684 0.071640 -0.068330 -0.030242 397 CL22 ZZ -0.000375 -0.003269 0.013437 -0.023715 0.001166 398 CL22 XY -0.000215 0.006022 -0.024405 -0.038473 -0.015713 399 CL22 XZ -0.005876 0.010424 0.002805 -0.000652 -0.000187 400 CL22 YZ 0.018483 -0.032406 -0.007076 -0.000254 -0.000692 401 CL23 S 0.000016 0.000425 -0.001840 -0.000652 -0.000805 402 CL23 S 0.000045 0.001312 -0.005722 -0.002207 -0.002442 403 CL23 S -0.000092 -0.003699 0.016606 0.008236 0.006442 404 CL23 S -0.000223 -0.000221 -0.001956 -0.012194 0.003195 405 CL23 S -0.000475 0.015404 -0.073291 -0.051494 -0.021635 406 CL23 S 0.014462 -0.001478 0.087274 0.318315 -0.033464 407 CL23 X -0.000829 -0.002012 0.015334 0.027352 0.087424 408 CL23 Y -0.000449 0.006693 -0.037683 -0.081748 0.041987 409 CL23 Z 0.142563 0.074343 0.018484 -0.000855 -0.000192 410 CL23 X 0.000004 0.000129 0.000367 0.003400 0.008477 411 CL23 Y -0.000102 0.000676 -0.003916 -0.007857 0.004091 412 CL23 Z 0.008074 0.004217 0.001061 -0.000008 0.000013 413 CL23 X 0.000001 -0.001143 -0.001737 -0.024171 -0.063700 414 CL23 Y 0.000794 -0.004652 0.027274 0.057017 -0.032113 415 CL23 Z -0.064185 -0.033525 -0.008422 0.000100 -0.000078 416 CL23 X 0.007387 0.027325 -0.139197 -0.109189 -0.419335 417 CL23 Y -0.001724 -0.041622 0.215539 0.410390 -0.173603 418 CL23 Z -0.865637 -0.451133 -0.111726 0.006788 0.002068 419 CL23 X -0.005546 -0.017789 0.084782 -0.059094 0.472704 420 CL23 Y -0.003673 0.054569 -0.327969 -0.750659 0.267749 421 CL23 Z 1.126888 0.587049 0.143610 -0.013927 -0.004926 422 CL23 XX -0.000435 0.004213 -0.018842 0.002984 0.003178 423 CL23 YY 0.001048 0.014839 -0.071839 -0.068885 -0.031861 424 CL23 ZZ -0.000836 0.002041 -0.013746 -0.023490 0.001349 425 CL23 XY -0.000495 -0.007331 0.024640 -0.038187 -0.015276 426 CL23 XZ -0.010850 -0.005663 -0.001418 0.000159 0.000495 427 CL23 YZ 0.033627 0.017309 0.003343 -0.002154 -0.000577 428 H 24 S 0.000542 -0.008745 0.032591 -0.011454 0.006272 429 H 24 S 0.003021 -0.058427 0.236159 -0.047128 0.135750 430 H 24 S -0.003621 0.028459 -0.059489 -0.139362 0.050305 431 H 24 X 0.000071 0.000732 -0.003888 -0.004464 -0.007434 432 H 24 Y 0.000018 0.000481 -0.003388 -0.006375 -0.003808 433 H 24 Z 0.002027 -0.003913 -0.000767 0.000072 -0.000026 434 H 25 S 0.001106 0.007958 -0.032643 -0.011593 0.006323 435 H 25 S 0.001501 0.054798 -0.236403 -0.046644 0.135569 436 H 25 S -0.011119 -0.024652 0.057636 -0.137563 0.056838 437 H 25 X 0.000483 0.001413 -0.003847 0.004401 0.007486 438 H 25 Y -0.000250 0.000756 -0.003408 0.006327 0.003589 439 H 25 Z -0.003848 -0.002066 -0.000881 -0.000157 0.000362 440 H 26 S 0.000368 -0.011132 0.040697 -0.008884 0.034045 441 H 26 S 0.002228 -0.125781 0.483995 -0.339799 0.162571 442 H 26 S -0.000482 0.036397 -0.173725 -0.168420 0.040280 443 H 26 X 0.000008 0.002999 -0.013199 0.013882 0.005287 444 H 26 Y -0.000123 0.000315 -0.000895 0.001940 0.010542 445 H 26 Z -0.000890 0.001313 0.000059 0.000248 0.000133 446 H 27 S 0.001985 0.010771 -0.040674 -0.009177 0.033433 447 H 27 S 0.004864 0.106929 -0.486275 -0.340371 0.158020 448 H 27 S -0.013221 -0.051928 0.171066 -0.163848 0.042814 449 H 27 X -0.000562 0.002221 -0.013415 -0.013886 -0.005297 450 H 27 Y -0.000200 -0.000178 -0.000828 -0.002050 -0.010774 451 H 27 Z 0.001448 0.000775 -0.000787 -0.000709 0.000012 452 H 28 S 0.000163 -0.009407 0.038279 -0.019536 0.014967 453 H 28 S 0.002508 -0.105370 0.402967 -0.227191 0.242443 454 H 28 S 0.000595 0.033765 -0.143489 0.198149 -0.116535 455 H 28 X 0.000016 0.001077 -0.003882 0.005404 -0.004191 456 H 28 Y -0.000078 0.002268 -0.008496 0.003558 -0.007733 457 H 28 Z -0.002702 0.004945 0.001025 -0.000016 -0.000119 458 H 29 S -0.000185 0.008394 -0.038621 -0.019471 0.014935 459 H 29 S 0.016131 0.099577 -0.403878 -0.227419 0.240238 460 H 29 S 0.009453 -0.023733 0.148114 0.195017 -0.118808 461 H 29 X 0.000827 0.001174 -0.003724 -0.005458 0.003854 462 H 29 Y 0.000530 0.002323 -0.008524 -0.003508 0.007836 463 H 29 Z 0.005041 0.002610 0.000996 0.000442 -0.000171 464 O 30 S 0.000035 0.002000 -0.009053 0.011247 0.003184 465 O 30 S 0.000051 0.003817 -0.016836 0.021314 0.006715 466 O 30 X 0.000101 0.001550 -0.009598 -0.035423 -0.041139 467 O 30 Y -0.000080 0.002151 -0.007886 -0.025545 0.027761 468 O 30 Z 0.008856 -0.016380 -0.003274 0.000174 0.000116 469 O 30 S -0.000294 -0.004670 0.027332 -0.031561 0.002452 470 O 30 X 0.000372 -0.000230 -0.001799 -0.050820 -0.063984 471 O 30 Y -0.000074 0.002686 -0.010018 -0.041863 0.046439 472 O 30 Z 0.019975 -0.037573 -0.007963 0.000710 0.000100 473 O 30 S -0.000522 -0.154328 0.606992 -0.655507 -0.442749 474 O 30 X -0.000071 0.007762 -0.057699 -0.136004 -0.088283 475 O 30 Y -0.000205 -0.030611 0.125304 -0.176404 -0.054137 476 O 30 Z 0.002420 0.000839 0.002829 -0.002464 -0.000116 477 O 30 XX 0.000013 0.002637 -0.010430 0.008806 0.010869 478 O 30 YY -0.000077 0.000098 0.001044 0.006852 -0.000194 479 O 30 ZZ -0.000035 0.003218 -0.011814 0.015854 0.007621 480 O 30 XY 0.000021 -0.000968 0.004131 0.001475 -0.004037 481 O 30 XZ -0.001351 0.002199 0.000550 0.000004 0.000017 482 O 30 YZ 0.001906 -0.003284 -0.000661 -0.000013 -0.000052 126 127 128 129 130 0.3339 0.3440 0.3511 0.3562 0.3618 A A A A A 1 O 1 S -0.000180 0.004961 -0.001352 0.001807 0.000157 2 O 1 S -0.000209 0.006870 -0.004989 0.003953 0.000321 3 O 1 X -0.004795 -0.024196 0.028807 0.027334 -0.000747 4 O 1 Y 0.023592 0.073390 0.021107 -0.015404 0.000287 5 O 1 Z 0.000205 0.000191 0.000624 0.000930 -0.011432 6 O 1 S -0.000667 -0.050752 -0.032885 0.004359 -0.000087 7 O 1 X -0.020995 -0.054271 0.036375 0.018621 -0.001409 8 O 1 Y 0.036204 0.113506 0.030795 -0.030319 0.000447 9 O 1 Z 0.000285 0.000311 0.000980 0.002147 -0.025660 10 O 1 S 0.045988 0.223160 0.695549 -0.390193 -0.018175 11 O 1 X 0.002760 0.053615 0.115348 0.187511 -0.001922 12 O 1 Y 0.018267 0.050713 -0.120036 0.090398 0.004029 13 O 1 Z 0.000707 0.001309 0.001972 -0.000505 -0.016096 14 O 1 XX -0.002425 -0.010605 -0.012356 0.007626 0.000348 15 O 1 YY 0.002743 0.001603 -0.005260 -0.002548 0.000133 16 O 1 ZZ 0.000494 -0.010053 -0.018312 0.007063 0.000266 17 O 1 XY 0.004740 -0.001329 0.004241 0.004269 0.000002 18 O 1 XZ 0.000012 -0.000121 -0.000159 -0.000131 0.003223 19 O 1 YZ 0.000110 -0.000094 -0.000036 -0.000010 0.004469 20 N 2 S 0.014932 0.018724 -0.000511 0.024219 0.000321 21 N 2 S 0.022159 0.033323 0.000124 0.041273 0.000576 22 N 2 X 0.014140 0.010061 -0.037418 -0.011134 -0.000797 23 N 2 Y 0.044284 0.029440 -0.025785 0.011030 0.000149 24 N 2 Z -0.001091 0.000405 0.001078 0.000515 -0.041540 25 N 2 S -0.125706 -0.049476 0.022274 -0.103651 -0.001339 26 N 2 X 0.009591 0.057128 -0.011542 0.029152 0.000068 27 N 2 Y 0.059959 0.020146 -0.013887 -0.005227 0.000451 28 N 2 Z -0.002085 0.000974 0.002092 0.001879 -0.115193 29 N 2 S 0.448366 -1.390707 -0.376075 -0.787457 -0.012915 30 N 2 X 0.492558 -0.411455 -1.126010 -0.173743 -0.002034 31 N 2 Y -0.082523 0.347811 -0.349519 -0.072519 -0.025942 32 N 2 Z -0.004423 -0.001464 0.006413 -0.005423 -0.015064 33 N 2 XX 0.000733 -0.005607 -0.000986 0.015727 0.000565 34 N 2 YY -0.010288 0.028126 0.002016 0.007535 -0.000028 35 N 2 ZZ -0.034807 0.010938 0.015793 -0.010956 -0.000153 36 N 2 XY 0.009202 -0.019114 -0.007859 -0.010985 0.000014 37 N 2 XZ -0.000094 0.000031 0.000033 0.000083 -0.006446 38 N 2 YZ -0.000174 0.000086 -0.000025 0.000012 0.008805 39 N 3 S -0.014979 -0.018989 -0.000610 0.024058 0.000155 40 N 3 S -0.022285 -0.033782 -0.000051 0.041001 0.000282 41 N 3 X 0.014155 0.010061 0.037117 0.011016 -0.001183 42 N 3 Y 0.043940 0.029517 0.025752 -0.010445 0.000140 43 N 3 Z -0.001247 0.000200 -0.000826 0.000519 -0.041631 44 N 3 S 0.124782 0.050481 0.022534 -0.103005 0.000252 45 N 3 X 0.009779 0.057876 0.011079 -0.029075 -0.002327 46 N 3 Y 0.059434 0.020116 0.013806 0.005934 0.000937 47 N 3 Z -0.002473 0.000543 -0.000681 0.001410 -0.115463 48 N 3 S -0.423634 1.399287 -0.366707 -0.772475 -0.015152 49 N 3 X 0.488003 -0.415578 1.122548 0.168052 0.004161 50 N 3 Y -0.078414 0.345951 0.351342 0.077157 -0.022348 51 N 3 Z -0.003218 -0.000933 -0.010325 0.004338 -0.015036 52 N 3 XX -0.001060 0.005421 -0.001044 0.015842 0.000000 53 N 3 YY 0.010343 -0.028284 0.002027 0.007389 0.000347 54 N 3 ZZ 0.034281 -0.010868 0.015667 -0.010960 0.000238 55 N 3 XY -0.008817 0.019226 -0.007753 -0.010784 -0.000539 56 N 3 XZ 0.000134 -0.000123 -0.000017 -0.000252 0.006452 57 N 3 YZ 0.000264 -0.000070 0.000321 0.000323 -0.008851 58 C 4 S -0.029377 0.000272 -0.010183 -0.007800 -0.000079 59 C 4 S -0.046628 0.000978 -0.009978 -0.013881 -0.000250 60 C 4 X -0.013095 0.086028 -0.016724 -0.000778 -0.000517 61 C 4 Y 0.025663 0.016814 -0.038406 0.023942 -0.000750 62 C 4 Z 0.000123 -0.000089 0.000488 0.001619 -0.086232 63 C 4 S 0.163968 0.022859 0.222256 -0.005192 -0.002415 64 C 4 X -0.021076 0.094672 -0.047988 -0.004456 -0.002195 65 C 4 Y 0.029358 0.006747 -0.052533 0.041284 -0.002646 66 C 4 Z 0.000252 0.002796 0.001908 0.007911 -0.358148 67 C 4 S 1.997076 -2.621395 -1.345328 0.893353 0.103456 68 C 4 X -1.079013 3.266041 -0.177610 0.465190 -0.094206 69 C 4 Y -0.277792 1.074388 -1.505619 0.141691 -0.029922 70 C 4 Z 0.011680 -0.038254 0.004678 -0.018261 0.362496 71 C 4 XX 0.025078 0.047317 0.041689 0.020910 0.000443 72 C 4 YY 0.002778 -0.034953 0.050570 -0.043090 -0.001876 73 C 4 ZZ 0.009732 0.009077 0.027124 0.000141 -0.000642 74 C 4 XY -0.027939 0.032680 0.010887 0.005701 0.000456 75 C 4 XZ -0.000379 -0.000085 -0.000081 -0.000299 0.002763 76 C 4 YZ 0.000200 -0.000206 -0.000081 -0.000778 0.002100 77 C 5 S 0.029066 -0.000146 -0.010124 -0.008002 -0.000027 78 C 5 S 0.046153 -0.000765 -0.009868 -0.014269 0.000132 79 C 5 X -0.013618 0.085895 0.016923 0.001669 0.000665 80 C 5 Y 0.024879 0.017160 0.037985 -0.023532 -0.001217 81 C 5 Z 0.000481 -0.000119 0.000464 0.001728 -0.086450 82 C 5 S -0.161426 -0.023101 0.222259 -0.005126 0.003108 83 C 5 X -0.021498 0.094291 0.048107 0.005175 0.000555 84 C 5 Y 0.027690 0.007351 0.051876 -0.041289 -0.003079 85 C 5 Z 0.001194 0.002722 0.002086 0.004967 -0.358923 86 C 5 S -1.975333 2.607327 -1.343459 0.946511 -0.086663 87 C 5 X -1.095843 3.274495 0.185282 -0.416784 -0.108152 88 C 5 Y -0.254070 1.070783 1.507027 -0.123362 -0.040547 89 C 5 Z 0.008256 -0.038275 -0.009734 0.008079 0.363709 90 C 5 XX -0.024853 -0.047663 0.041840 0.019872 0.001005 91 C 5 YY -0.002453 0.035458 0.050660 -0.042921 0.000947 92 C 5 ZZ -0.009546 -0.009075 0.027091 0.000075 0.000757 93 C 5 XY 0.027673 -0.032779 0.010609 0.005673 -0.000216 94 C 5 XZ 0.000406 0.000197 -0.000489 0.000152 -0.002722 95 C 5 YZ -0.000431 0.000269 -0.000424 -0.000817 -0.002045 96 C 6 S -0.015161 0.013264 0.030277 0.029318 0.001324 97 C 6 S -0.021581 0.016230 0.044923 0.045646 0.001802 98 C 6 X -0.032200 -0.001266 0.037850 0.029410 -0.000236 99 C 6 Y -0.029505 -0.019222 -0.036354 0.036436 0.000439 100 C 6 Z -0.000678 0.000357 0.001027 0.000902 -0.036404 101 C 6 S 0.130342 -0.214407 -0.259368 -0.243690 -0.016127 102 C 6 X -0.052302 -0.023821 0.019203 0.078491 0.000763 103 C 6 Y -0.035128 -0.064206 -0.089356 0.039136 -0.001504 104 C 6 Z -0.002168 0.002269 0.002706 0.005180 -0.143625 105 C 6 S -0.033496 2.063171 -0.825872 0.181152 0.008281 106 C 6 X -0.770645 0.832596 2.829340 -0.897235 0.003159 107 C 6 Y 0.685533 -0.170661 -0.369495 0.793053 0.058869 108 C 6 Z 0.000739 0.005278 0.010655 -0.013209 -0.022218 109 C 6 XX 0.019962 -0.020215 -0.054562 0.013892 -0.001473 110 C 6 YY 0.024293 -0.051658 -0.009646 -0.040892 -0.003193 111 C 6 ZZ 0.009266 -0.030157 -0.027122 -0.033540 -0.002031 112 C 6 XY -0.033014 -0.019155 0.007647 0.004800 -0.000115 113 C 6 XZ 0.000045 -0.000063 -0.000004 -0.000028 0.006274 114 C 6 YZ 0.000373 -0.000153 -0.000052 -0.000040 0.003492 115 C 7 S 0.015203 -0.013681 0.030197 0.029460 -0.000245 116 C 7 S 0.021559 -0.016844 0.044758 0.045896 -0.000189 117 C 7 X -0.030734 -0.000961 -0.037240 -0.029469 -0.000786 118 C 7 Y -0.030031 -0.018482 0.036671 -0.037360 -0.000288 119 C 7 Z -0.000403 -0.000002 -0.001288 0.000893 -0.036707 120 C 7 S -0.133038 0.218618 -0.259736 -0.243807 0.005576 121 C 7 X -0.050660 -0.022992 -0.018497 -0.079093 -0.001096 122 C 7 Y -0.035836 -0.063512 0.089842 -0.040558 -0.001971 123 C 7 Z -0.001187 0.001641 -0.003007 0.001859 -0.145007 124 C 7 S 0.056767 -2.071079 -0.832393 0.145436 0.020460 125 C 7 X -0.711293 0.817326 -2.816848 0.918715 0.028139 126 C 7 Y 0.670561 -0.150899 0.364992 -0.809001 0.045998 127 C 7 Z -0.002054 0.002681 -0.023976 0.017668 -0.020692 128 C 7 XX -0.020742 0.020279 -0.054781 0.013785 0.001954 129 C 7 YY -0.024648 0.052416 -0.009897 -0.040580 0.001190 130 C 7 ZZ -0.009718 0.030725 -0.027158 -0.033428 0.000359 131 C 7 XY 0.032770 0.018980 0.007580 0.005757 0.000513 132 C 7 XZ -0.000282 0.000094 0.000053 0.000563 -0.006316 133 C 7 YZ -0.000021 0.000018 0.000311 0.000163 -0.003524 134 C 8 S -0.015328 0.010012 0.000455 -0.007700 0.000448 135 C 8 S -0.018559 0.015263 -0.011035 -0.011468 0.000417 136 C 8 X -0.044287 -0.001721 0.010782 -0.083467 -0.002617 137 C 8 Y -0.024218 0.008568 -0.030877 -0.000467 0.000491 138 C 8 Z 0.000078 0.000795 -0.000001 0.002364 -0.060466 139 C 8 S 0.227442 -0.103463 -0.255862 0.065286 -0.008414 140 C 8 X -0.089118 -0.053140 0.030459 -0.188871 -0.002994 141 C 8 Y -0.036296 0.015167 -0.051991 0.032315 0.002526 142 C 8 Z -0.000702 0.003631 0.001943 0.008423 -0.247011 143 C 8 S -1.794105 0.616363 2.432505 -0.236086 -0.020238 144 C 8 X 0.239607 -0.503868 -1.839571 -0.320082 -0.045975 145 C 8 Y 0.234339 0.374286 -1.161887 0.615019 0.019900 146 C 8 Z 0.006921 -0.007742 -0.016285 -0.000216 0.317325 147 C 8 XX 0.027914 -0.010270 -0.058272 0.003934 -0.002178 148 C 8 YY 0.052684 -0.007122 -0.102445 0.018654 -0.001890 149 C 8 ZZ 0.027043 -0.006337 -0.028396 0.010599 -0.000873 150 C 8 XY 0.015327 0.034316 -0.007972 0.028510 0.000562 151 C 8 XZ 0.000497 0.000164 -0.000379 0.000280 0.004370 152 C 8 YZ 0.000172 0.000093 -0.000495 0.000378 -0.003071 153 C 9 S 0.015313 -0.010026 0.000569 -0.007722 -0.000012 154 C 9 S 0.018576 -0.015275 -0.010861 -0.011550 0.000179 155 C 9 X -0.044979 -0.002651 -0.010851 0.083578 -0.000327 156 C 9 Y -0.024452 0.008903 0.030741 -0.000083 0.000475 157 C 9 Z 0.000202 0.001366 -0.000825 0.000814 -0.061006 158 C 9 S -0.226090 0.103781 -0.256741 0.064988 0.003471 159 C 9 X -0.090481 -0.055229 -0.030585 0.188135 0.002391 160 C 9 Y -0.035788 0.015989 0.051782 -0.033127 0.000860 161 C 9 Z -0.000595 0.005284 -0.003494 0.002784 -0.249069 162 C 9 S 1.767953 -0.609285 2.420930 -0.240962 0.023926 163 C 9 X 0.216049 -0.509989 1.833976 0.312352 -0.036255 164 C 9 Y 0.195545 0.392854 1.155298 -0.622985 0.005774 165 C 9 Z 0.000601 -0.007908 0.009376 -0.006458 0.318975 166 C 9 XX -0.027990 0.010252 -0.058285 0.003894 0.001750 167 C 9 YY -0.052149 0.007181 -0.102571 0.018318 0.000983 168 C 9 ZZ -0.026823 0.006324 -0.028497 0.010451 0.000509 169 C 9 XY -0.015930 -0.034527 -0.008033 0.027784 0.000615 170 C 9 XZ -0.000377 -0.000012 -0.000126 0.000672 -0.004314 171 C 9 YZ -0.000146 -0.000266 -0.000144 0.000681 0.003114 172 C 10 S 0.017362 0.030988 -0.019907 0.001720 0.000202 173 C 10 S 0.031026 0.049888 -0.031125 -0.000681 0.000221 174 C 10 X -0.049165 0.019673 0.023819 0.070040 0.001543 175 C 10 Y -0.016366 0.003924 0.005839 0.016372 0.000791 176 C 10 Z -0.000225 0.000782 -0.000426 0.000919 -0.063409 177 C 10 S -0.082485 -0.210134 0.148564 -0.068035 -0.003841 178 C 10 X -0.151950 0.045361 0.034314 0.133311 0.000837 179 C 10 Y -0.002442 -0.028150 0.016955 0.028182 0.002079 180 C 10 Z -0.000584 0.002572 0.000025 0.002382 -0.250018 181 C 10 S -0.223999 -0.925530 0.892271 -0.126228 0.044842 182 C 10 X 0.456519 -0.218381 0.988095 0.280339 0.034290 183 C 10 Y -0.211244 -0.606306 1.381188 -0.835194 0.026209 184 C 10 Z -0.002193 -0.002063 -0.006475 0.001875 0.274696 185 C 10 XX 0.020416 -0.039659 0.033142 -0.060958 -0.001421 186 C 10 YY 0.021848 0.034136 -0.013507 0.007688 0.000196 187 C 10 ZZ -0.018916 -0.029779 0.015824 -0.003789 -0.000826 188 C 10 XY 0.015228 0.001226 -0.011478 -0.023000 -0.000434 189 C 10 XZ 0.000049 0.000129 -0.000245 0.000083 -0.001288 190 C 10 YZ 0.000068 0.000472 0.000109 0.000272 -0.007295 191 C 11 S -0.017117 -0.030979 -0.019912 0.001292 -0.000111 192 C 11 S -0.030617 -0.049823 -0.031128 -0.001431 -0.000217 193 C 11 X -0.048323 0.020665 -0.022826 -0.071551 -0.000227 194 C 11 Y -0.015867 0.004329 -0.005879 -0.015954 -0.000520 195 C 11 Z -0.001257 0.001171 -0.000042 0.000588 -0.063571 196 C 11 S 0.081665 0.210799 0.148784 -0.066232 0.001593 197 C 11 X -0.149474 0.047181 -0.032404 -0.135908 -0.003221 198 C 11 Y -0.000979 -0.027473 -0.017135 -0.027252 -0.000031 199 C 11 Z -0.002869 0.004709 0.000263 0.004774 -0.250676 200 C 11 S 0.176918 0.930950 0.895586 -0.108956 -0.056183 201 C 11 X 0.450945 -0.210589 -0.986487 -0.291998 0.041008 202 C 11 Y -0.177536 -0.618282 -1.381961 0.829352 0.048307 203 C 11 Z -0.000792 -0.008976 -0.000095 -0.012549 0.275429 204 C 11 XX -0.020561 0.040467 0.033259 -0.060880 -0.001027 205 C 11 YY -0.021651 -0.034197 -0.013500 0.006817 -0.000289 206 C 11 ZZ 0.019008 0.029775 0.015847 -0.003444 0.001139 207 C 11 XY -0.015040 -0.000972 -0.011234 -0.023442 0.000117 208 C 11 XZ -0.000262 0.000238 -0.000559 -0.000355 0.001342 209 C 11 YZ -0.000050 0.000145 0.000094 -0.000409 0.007335 210 C 12 S 0.009169 0.000147 -0.001488 -0.007434 0.000422 211 C 12 S 0.013691 -0.001983 -0.001523 -0.016814 0.000128 212 C 12 X -0.006106 -0.017144 0.014047 -0.049036 -0.001093 213 C 12 Y 0.058367 0.002264 -0.032327 0.033481 0.000307 214 C 12 Z 0.000071 -0.000055 -0.000215 0.000197 -0.024610 215 C 12 S -0.067881 -0.022600 0.023599 -0.027438 -0.012817 216 C 12 X -0.011264 -0.078008 0.032258 -0.122750 -0.002408 217 C 12 Y 0.203641 0.002233 -0.133497 0.109961 0.001651 218 C 12 Z 0.000963 -0.001166 -0.001535 0.001142 -0.095107 219 C 12 S 0.717220 -0.749054 -1.606780 0.839059 0.037511 220 C 12 X -0.521405 1.336286 1.328100 -0.503002 -0.003821 221 C 12 Y -0.738567 0.107555 0.341479 -0.031098 -0.012715 222 C 12 Z -0.012866 0.017282 0.022480 -0.007469 0.215448 223 C 12 XX -0.005000 -0.017879 0.001239 -0.025316 -0.004048 224 C 12 YY -0.009566 -0.020447 0.019256 -0.040521 -0.003873 225 C 12 ZZ -0.019893 0.004513 0.003737 -0.002080 -0.001209 226 C 12 XY 0.028655 0.000647 -0.010128 -0.011134 -0.000403 227 C 12 XZ 0.000165 -0.000232 -0.000273 -0.000208 0.004653 228 C 12 YZ 0.000513 -0.000273 -0.000271 -0.000441 -0.003697 229 C 13 S -0.009225 -0.000101 -0.001360 -0.007607 -0.000314 230 C 13 S -0.013878 0.002156 -0.001371 -0.017140 -0.000304 231 C 13 X -0.006869 -0.017699 -0.014186 0.048503 0.001065 232 C 13 Y 0.058881 0.002573 0.032341 -0.033613 -0.000068 233 C 13 Z 0.000559 0.000058 0.000180 0.001473 -0.024916 234 C 13 S 0.065334 0.023937 0.021616 -0.027728 0.006082 235 C 13 X -0.013214 -0.079236 -0.032836 0.120726 0.003841 236 C 13 Y 0.205007 0.003379 0.133445 -0.109699 -0.000445 237 C 13 Z 0.002019 -0.001129 0.001014 0.005253 -0.096134 238 C 13 S -0.652765 0.738468 -1.594092 0.871975 -0.008639 239 C 13 X -0.502018 1.322875 -1.318458 0.532182 -0.007266 240 C 13 Y -0.750442 0.103300 -0.338750 0.026061 -0.014967 241 C 13 Z -0.011005 0.016996 -0.018388 -0.004042 0.216484 242 C 13 XX 0.003965 0.018470 0.000720 -0.025555 0.001740 243 C 13 YY 0.009309 0.021249 0.018977 -0.040705 0.001103 244 C 13 ZZ 0.019419 -0.004416 0.003493 -0.002212 0.000700 245 C 13 XY -0.028357 -0.000455 -0.010018 -0.011717 -0.000029 246 C 13 XZ -0.000006 0.000243 -0.000475 -0.000279 -0.004672 247 C 13 YZ -0.000131 0.000375 -0.000213 0.000232 0.003670 248 C 14 S -0.017711 -0.000452 0.020598 0.003149 0.000584 249 C 14 S -0.026070 -0.001592 0.025367 0.002229 0.000711 250 C 14 X 0.033235 -0.030909 0.012811 -0.033023 -0.001341 251 C 14 Y -0.047885 -0.015781 0.064513 -0.016778 -0.000075 252 C 14 Z 0.000232 0.000884 0.000515 0.001792 -0.040591 253 C 14 S 0.160428 -0.005690 -0.297541 -0.066390 -0.007934 254 C 14 X 0.105547 -0.099051 0.010705 -0.106530 -0.003144 255 C 14 Y -0.072580 -0.041126 0.116843 -0.003819 -0.000296 256 C 14 Z 0.001115 0.002913 0.001026 0.007800 -0.167353 257 C 14 S 0.669016 -0.208830 1.487127 0.057964 0.019846 258 C 14 X 0.061760 0.510347 0.088226 0.519242 0.015038 259 C 14 Y -0.473130 -0.007180 -0.438669 0.065667 -0.017482 260 C 14 Z -0.002182 0.001247 0.002205 -0.009907 0.125393 261 C 14 XX 0.022995 -0.015582 -0.074950 -0.019877 -0.001745 262 C 14 YY 0.015850 -0.003407 -0.030939 -0.029843 -0.001631 263 C 14 ZZ 0.010939 0.005265 -0.038397 0.001820 -0.000675 264 C 14 XY -0.005519 -0.005075 0.002663 -0.019559 -0.000875 265 C 14 XZ -0.000004 0.000024 -0.000113 0.000060 0.000650 266 C 14 YZ -0.000288 -0.000148 0.000222 -0.000807 0.013545 267 C 15 S 0.017923 0.000357 0.020614 0.003413 -0.000406 268 C 15 S 0.026504 0.001486 0.025372 0.002643 -0.000611 269 C 15 X 0.033445 -0.031207 -0.012721 0.032732 0.000625 270 C 15 Y -0.048125 -0.015825 -0.064489 0.016134 0.000518 271 C 15 Z 0.000241 0.000329 -0.000009 -0.000894 -0.041161 272 C 15 S -0.159711 0.007080 -0.298051 -0.068357 0.003759 273 C 15 X 0.104851 -0.100231 -0.010646 0.105855 0.002831 274 C 15 Y -0.072515 -0.041081 -0.116789 0.002739 -0.000063 275 C 15 Z 0.000874 0.001610 -0.000407 -0.002686 -0.169686 276 C 15 S -0.723234 0.208924 1.486368 0.051200 -0.022930 277 C 15 X 0.068667 0.524283 -0.090738 -0.520090 0.001732 278 C 15 Y -0.486527 -0.005286 0.439169 -0.073636 -0.019640 279 C 15 Z 0.004419 0.000799 0.003300 -0.002477 0.127916 280 C 15 XX -0.022174 0.015975 -0.075112 -0.019940 -0.000036 281 C 15 YY -0.015384 0.003767 -0.030993 -0.029937 0.000360 282 C 15 ZZ -0.010857 -0.005208 -0.038475 0.001585 0.000780 283 C 15 XY 0.005645 0.005285 0.002675 -0.019538 0.000083 284 C 15 XZ -0.000077 0.000032 -0.000418 -0.000211 -0.000613 285 C 15 YZ 0.000167 0.000310 -0.000212 -0.000703 -0.013703 286 C 16 S -0.013434 0.004750 0.009166 0.025702 0.001162 287 C 16 S -0.020299 0.008264 0.016033 0.040545 0.001612 288 C 16 X -0.009539 -0.011957 -0.017016 0.043691 0.001765 289 C 16 Y -0.035311 0.018389 0.011993 -0.021367 0.000020 290 C 16 Z -0.000121 -0.000549 -0.001115 0.001412 -0.007461 291 C 16 S 0.100046 -0.001994 -0.014997 -0.169106 -0.011956 292 C 16 X -0.031164 -0.056697 -0.085859 0.063060 0.002902 293 C 16 Y -0.114749 0.074449 0.044945 0.034170 0.001839 294 C 16 Z -0.000483 -0.002034 -0.004463 0.004003 -0.030289 295 C 16 S 0.475558 -0.551536 -0.747807 -1.078857 -0.002583 296 C 16 X -0.198674 -0.098957 0.000995 0.429734 0.006275 297 C 16 Y 0.104490 0.376826 0.312391 -1.197648 -0.014697 298 C 16 Z 0.000617 -0.001379 0.001079 0.003667 -0.047030 299 C 16 XX 0.017395 0.011856 0.013629 -0.011609 -0.001142 300 C 16 YY 0.003768 -0.004629 -0.000629 -0.004423 -0.002467 301 C 16 ZZ 0.008571 0.000010 -0.000508 -0.016361 -0.001213 302 C 16 XY 0.012197 -0.001859 -0.011343 -0.007554 -0.000278 303 C 16 XZ -0.000072 0.000447 0.000650 0.000149 -0.001515 304 C 16 YZ 0.000021 -0.000148 -0.000234 -0.000047 0.002411 305 C 17 S 0.013321 -0.005142 0.009160 0.026113 -0.000129 306 C 17 S 0.020125 -0.008868 0.015988 0.041193 -0.000196 307 C 17 X -0.008872 -0.011118 0.016869 -0.044744 -0.000072 308 C 17 Y -0.035983 0.018083 -0.011828 0.021319 0.000171 309 C 17 Z -0.000627 -0.001402 0.001499 -0.000895 -0.007719 310 C 17 S -0.098862 0.005014 -0.015861 -0.172097 0.000872 311 C 17 X -0.029703 -0.055328 0.085516 -0.065173 -0.001567 312 C 17 Y -0.114819 0.075020 -0.044375 -0.033970 -0.000815 313 C 17 Z -0.001973 -0.004423 0.005335 -0.002676 -0.031317 314 C 17 S -0.476051 0.561557 -0.739345 -1.090801 -0.017052 315 C 17 X -0.208676 -0.095420 0.001746 -0.444011 -0.003042 316 C 17 Y 0.084267 0.355198 -0.313169 1.212651 0.011692 317 C 17 Z 0.003073 -0.004230 0.004653 0.007361 -0.046350 318 C 17 XX -0.016932 -0.011549 0.013447 -0.011914 -0.000467 319 C 17 YY -0.004252 0.004788 -0.000968 -0.004429 0.000498 320 C 17 ZZ -0.008364 0.000306 -0.000633 -0.016644 0.000162 321 C 17 XY -0.012067 0.001974 -0.011301 -0.007541 -0.000083 322 C 17 XZ 0.000005 -0.000429 0.000474 -0.000176 0.001491 323 C 17 YZ -0.000218 0.000201 -0.000257 0.000089 -0.002397 324 C 18 S 0.004625 -0.000462 0.004892 -0.012372 -0.000007 325 C 18 S 0.010516 -0.000470 0.006196 -0.025329 -0.000258 326 C 18 X -0.010752 0.008634 0.010093 0.021469 0.000232 327 C 18 Y 0.019457 -0.014336 -0.023087 -0.034340 -0.000305 328 C 18 Z -0.000303 0.000355 -0.000067 0.001847 -0.031281 329 C 18 S 0.034696 0.015597 -0.052721 -0.032613 -0.004432 330 C 18 X -0.104024 0.035734 0.036713 0.075742 0.002341 331 C 18 Y 0.072543 -0.078845 -0.082325 -0.022904 -0.000735 332 C 18 Z -0.001404 0.001114 -0.000893 0.006491 -0.113827 333 C 18 S -0.721114 -0.515341 -0.428324 1.307208 0.013068 334 C 18 X 0.714025 -0.173897 -0.095250 0.386237 0.001378 335 C 18 Y -0.046718 0.116487 -0.000171 -1.028123 -0.012122 336 C 18 Z 0.004821 -0.002640 -0.000031 0.002936 0.120446 337 C 18 XX 0.033300 -0.002296 -0.015896 -0.019086 -0.001668 338 C 18 YY 0.005319 0.007760 -0.001693 -0.047501 -0.001549 339 C 18 ZZ 0.003297 0.000180 -0.009926 -0.005277 -0.000373 340 C 18 XY 0.001838 0.006801 0.007194 0.012080 0.000828 341 C 18 XZ 0.000191 -0.000194 -0.000053 -0.000407 0.005035 342 C 18 YZ -0.000109 0.000321 0.000614 0.000103 -0.003432 343 C 19 S -0.004638 0.000603 0.005017 -0.012505 -0.000163 344 C 19 S -0.010500 0.000776 0.006362 -0.025615 -0.000251 345 C 19 X -0.009669 0.008958 -0.010111 -0.021619 -0.000763 346 C 19 Y 0.018610 -0.014937 0.022943 0.034448 0.000505 347 C 19 Z 0.000281 0.000363 0.000355 0.000208 -0.031832 348 C 19 S -0.034004 -0.014949 -0.054075 -0.033520 0.000676 349 C 19 X -0.101854 0.036771 -0.036732 -0.076191 -0.001458 350 C 19 Y 0.072025 -0.079279 0.081962 0.022052 0.000066 351 C 19 Z -0.000516 0.000382 0.002168 -0.001464 -0.115861 352 C 19 S 0.726124 0.499683 -0.430517 1.332990 0.022919 353 C 19 X 0.736491 -0.165255 0.094319 -0.390209 0.003448 354 C 19 Y -0.056569 0.099543 -0.001722 1.043722 0.010494 355 C 19 Z 0.010304 0.005524 -0.009258 0.005807 0.122308 356 C 19 XX -0.033509 0.002545 -0.016147 -0.019371 0.000693 357 C 19 YY -0.004521 -0.007068 -0.001875 -0.048094 -0.000283 358 C 19 ZZ -0.003332 -0.000069 -0.010069 -0.005417 -0.000242 359 C 19 XY -0.001922 -0.006969 0.007271 0.012058 -0.000600 360 C 19 XZ -0.000682 0.000186 -0.000149 -0.000826 -0.005127 361 C 19 YZ -0.000250 -0.000709 0.000405 -0.000711 0.003432 362 H 20 S 0.015088 0.060493 0.004207 0.068832 0.001432 363 H 20 S 0.338843 0.403606 -0.171840 0.719837 0.028654 364 H 20 S -0.252942 -0.644439 0.159584 -0.753081 -0.023831 365 H 20 X -0.000614 0.005183 0.014547 -0.009930 0.000745 366 H 20 Y -0.017670 0.002462 0.026115 -0.019779 -0.001430 367 H 20 Z -0.000667 -0.000231 0.000102 -0.000616 0.009924 368 H 21 S -0.015549 -0.061329 0.004073 0.068538 0.000740 369 H 21 S -0.340475 -0.411996 -0.171883 0.718192 -0.006022 370 H 21 S 0.254347 0.653235 0.161643 -0.747196 0.002312 371 H 21 X -0.001025 0.005108 -0.014553 0.009904 0.000885 372 H 21 Y -0.017851 0.002359 -0.026115 0.019655 -0.000894 373 H 21 Z -0.000691 -0.000259 -0.000363 0.000088 0.009972 374 CL22 S -0.001569 -0.001468 0.000752 -0.002649 -0.000108 375 CL22 S -0.004681 -0.004409 0.002344 -0.007999 -0.000323 376 CL22 S 0.011548 0.011197 -0.006846 0.020792 0.000795 377 CL22 S 0.011155 0.008582 0.001067 0.012605 0.000786 378 CL22 S -0.031616 -0.048515 0.025505 -0.095119 -0.002934 379 CL22 S -0.259521 -0.016977 0.037441 0.077729 -0.006900 380 CL22 X -0.015982 -0.052147 -0.031541 0.005500 -0.000672 381 CL22 Y -0.075051 -0.013056 0.016959 -0.004418 -0.000265 382 CL22 Z 0.000084 0.000135 0.000616 0.000649 -0.036194 383 CL22 X -0.001552 -0.004443 -0.003119 0.001077 -0.000007 384 CL22 Y -0.007457 -0.000673 0.001703 0.001082 -0.000026 385 CL22 Z -0.000002 -0.000004 0.000022 0.000064 -0.002048 386 CL22 X 0.011230 0.033775 0.024245 -0.008221 0.000056 387 CL22 Y 0.057091 0.005796 -0.013435 -0.007040 0.000237 388 CL22 Z 0.000011 0.000012 -0.000192 -0.000489 0.016575 389 CL22 X 0.092371 0.281429 0.134120 0.009333 0.006306 390 CL22 Y 0.299731 0.069305 -0.047090 0.049761 -0.000410 391 CL22 Z -0.000830 -0.001093 -0.004193 -0.003019 0.227346 392 CL22 X 0.067277 -0.538507 -0.320426 -0.033529 -0.007633 393 CL22 Y -0.494910 -0.191010 0.040267 -0.101868 -0.007836 394 CL22 Z 0.003319 -0.001447 0.002524 0.004113 -0.357692 395 CL22 XX 0.027932 -0.031005 -0.009039 -0.029568 -0.001657 396 CL22 YY -0.073290 0.001014 0.059786 -0.037621 -0.000977 397 CL22 ZZ 0.014308 -0.008501 -0.006782 -0.016041 0.000430 398 CL22 XY -0.002262 0.048706 -0.001550 0.049665 0.001599 399 CL22 XZ 0.000005 0.000151 0.000407 -0.000140 -0.011911 400 CL22 YZ -0.000748 0.000739 0.000646 0.000279 0.019563 401 CL23 S 0.001579 0.001508 0.000756 -0.002628 -0.000009 402 CL23 S 0.004708 0.004530 0.002356 -0.007937 -0.000030 403 CL23 S -0.011595 -0.011508 -0.006882 0.020631 0.000103 404 CL23 S -0.011350 -0.008794 0.001066 0.012499 -0.000114 405 CL23 S 0.031833 0.049893 0.025763 -0.094472 -0.001012 406 CL23 S 0.261315 0.016405 0.035985 0.079382 0.007490 407 CL23 X -0.014123 -0.051995 0.031606 -0.006873 -0.000929 408 CL23 Y -0.075188 -0.012977 -0.016741 0.003624 -0.000316 409 CL23 Z -0.000049 0.000859 -0.000310 -0.000891 -0.036500 410 CL23 X -0.001370 -0.004419 0.003119 -0.001197 -0.000064 411 CL23 Y -0.007457 -0.000648 -0.001673 -0.001149 -0.000073 412 CL23 Z -0.000005 0.000046 -0.000008 -0.000040 -0.002069 413 CL23 X 0.009867 0.033594 -0.024253 0.009141 0.000492 414 CL23 Y 0.057064 0.005621 0.013207 0.007568 0.000566 415 CL23 Z 0.000032 -0.000381 0.000070 0.000333 0.016742 416 CL23 X 0.083631 0.281312 -0.134675 -0.002099 0.005565 417 CL23 Y 0.301113 0.069167 0.046534 -0.046053 -0.000550 418 CL23 Z 0.000191 -0.005253 0.002216 0.005903 0.229142 419 CL23 X 0.075684 -0.537884 0.319625 0.021354 -0.003319 420 CL23 Y -0.498098 -0.191552 -0.039146 0.095366 -0.002904 421 CL23 Z 0.000790 0.003746 -0.000849 -0.006460 -0.360361 422 CL23 XX -0.027834 0.031427 -0.008898 -0.029454 -0.000200 423 CL23 YY 0.072889 -0.000466 0.059612 -0.037197 -0.000031 424 CL23 ZZ -0.014346 0.008699 -0.006551 -0.015973 -0.000774 425 CL23 XY 0.001231 -0.049295 -0.001864 0.048948 0.000884 426 CL23 XZ 0.000070 -0.000505 0.000417 -0.000335 0.011950 427 CL23 YZ 0.000339 -0.000825 0.000563 -0.000480 -0.019629 428 H 24 S 0.009355 -0.000811 0.008674 0.007359 0.000747 429 H 24 S 0.116190 0.037606 0.019613 -0.032185 0.006588 430 H 24 S 0.339646 0.142399 -0.193795 0.223427 0.006460 431 H 24 X -0.005801 0.001564 0.004142 -0.002992 -0.000108 432 H 24 Y 0.006379 -0.002144 -0.006831 0.006510 -0.000181 433 H 24 Z -0.000139 -0.000010 0.000171 -0.000240 0.001457 434 H 25 S -0.009443 0.000628 0.008694 0.007641 -0.000420 435 H 25 S -0.114522 -0.038425 0.020075 -0.031592 -0.007374 436 H 25 S -0.343931 -0.144382 -0.193759 0.218140 -0.002383 437 H 25 X -0.005642 0.001498 -0.004137 0.003015 -0.000116 438 H 25 Y 0.006572 -0.002139 0.006880 -0.006504 -0.000305 439 H 25 Z -0.000195 -0.000140 0.000027 0.000228 0.001476 440 H 26 S -0.018613 0.025796 0.041756 0.016721 0.001371 441 H 26 S -0.108478 0.263574 0.405464 0.040164 0.004338 442 H 26 S 0.122495 0.069466 -0.115967 -0.374704 -0.012259 443 H 26 X 0.000192 -0.005759 -0.006715 -0.005245 -0.000149 444 H 26 Y 0.017872 -0.007245 -0.006424 -0.004347 -0.000191 445 H 26 Z -0.000025 0.000023 -0.000023 -0.000019 -0.002428 446 H 27 S 0.019432 -0.025976 0.041743 0.016761 -0.000943 447 H 27 S 0.111246 -0.264120 0.405354 0.037463 -0.005777 448 H 27 S -0.122433 -0.064531 -0.114467 -0.383836 0.001907 449 H 27 X -0.000002 -0.005901 0.006789 0.005190 0.000053 450 H 27 Y 0.017641 -0.007296 0.006332 0.004285 0.000422 451 H 27 Z 0.000020 -0.000111 0.000264 0.000230 -0.002446 452 H 28 S 0.010191 0.014992 0.026981 -0.014115 0.000707 453 H 28 S 0.043040 0.201483 0.271524 -0.142492 0.003875 454 H 28 S -0.202937 -0.138661 -0.076609 0.214368 -0.003043 455 H 28 X 0.014478 -0.014329 -0.010655 -0.000924 -0.000250 456 H 28 Y -0.011575 0.001711 -0.000557 0.003531 -0.000003 457 H 28 Z 0.000003 -0.000094 0.000024 0.000136 -0.002668 458 H 29 S -0.010036 -0.014891 0.027104 -0.014622 -0.000793 459 H 29 S -0.039162 -0.200294 0.271745 -0.146803 -0.004915 460 H 29 S 0.201936 0.136395 -0.079294 0.220564 0.007405 461 H 29 X 0.014655 -0.014340 0.010617 0.000791 -0.000032 462 H 29 Y -0.011511 0.001788 0.000548 -0.003499 -0.000003 463 H 29 Z 0.000479 0.000019 0.000052 0.000644 -0.002681 464 O 30 S 0.000366 -0.004953 -0.001341 0.001711 -0.000269 465 O 30 S 0.000564 -0.006869 -0.004968 0.003791 -0.000478 466 O 30 X -0.005393 -0.023817 -0.029121 -0.027352 -0.001361 467 O 30 Y 0.023756 0.073119 -0.021048 0.016581 0.001110 468 O 30 Z -0.000136 0.000355 0.000210 -0.000253 -0.011400 469 O 30 S 0.000243 0.050503 -0.032927 0.004954 0.001201 470 O 30 X -0.022054 -0.054033 -0.036747 -0.019088 -0.002022 471 O 30 Y 0.036472 0.113032 -0.030673 0.032170 0.001955 472 O 30 Z -0.000275 0.000870 0.000109 -0.000559 -0.025633 473 O 30 S -0.058871 -0.218691 0.695305 -0.390113 0.010615 474 O 30 X 0.001955 0.056529 -0.116557 -0.184815 -0.004335 475 O 30 Y 0.015691 0.051339 0.119907 -0.088886 0.002883 476 O 30 Z -0.000002 -0.001088 0.002925 -0.000456 -0.015836 477 O 30 XX 0.002654 0.010508 -0.012345 0.007716 -0.000127 478 O 30 YY -0.002662 -0.001579 -0.005265 -0.002667 -0.000076 479 O 30 ZZ -0.000230 0.009956 -0.018300 0.007065 -0.000135 480 O 30 XY -0.004837 0.001268 0.004317 0.004142 0.000139 481 O 30 XZ -0.000012 0.000121 -0.000050 0.000011 -0.003215 482 O 30 YZ -0.000033 -0.000036 0.000002 0.000009 -0.004466 131 132 133 134 135 0.3643 0.3730 0.3759 0.3783 0.3851 A A A A A 1 O 1 S -0.007042 -0.003780 -0.000107 -0.005238 0.005631 2 O 1 S -0.012064 -0.005580 -0.000204 -0.011533 0.009652 3 O 1 X -0.048931 -0.031295 -0.000040 0.038611 0.014190 4 O 1 Y -0.017913 -0.031298 -0.000392 0.000263 0.008552 5 O 1 Z -0.000357 -0.000246 -0.000408 -0.000084 -0.000323 6 O 1 S 0.036608 0.034021 0.000369 -0.006500 -0.030026 7 O 1 X -0.073157 -0.035966 0.000170 0.059369 0.028738 8 O 1 Y -0.027865 -0.051891 -0.000618 0.004003 0.010345 9 O 1 Z -0.000472 -0.000707 0.000381 -0.000335 -0.000788 10 O 1 S 0.101621 -0.132836 0.007968 0.645392 -0.160283 11 O 1 X -0.146753 -0.154926 -0.001682 0.092027 -0.029172 12 O 1 Y -0.081903 0.013705 -0.002293 -0.170396 0.073093 13 O 1 Z -0.001638 0.000198 -0.012238 0.001340 0.000037 14 O 1 XX -0.000410 0.003976 -0.000087 -0.010092 0.002418 15 O 1 YY -0.000139 0.000191 -0.000037 -0.007693 -0.001257 16 O 1 ZZ -0.002584 0.005995 -0.000184 -0.018100 0.001217 17 O 1 XY -0.010642 -0.005053 -0.000078 0.002562 0.000167 18 O 1 XZ 0.000102 0.000111 0.000538 -0.000044 0.000067 19 O 1 YZ 0.000013 0.000108 0.001231 -0.000107 0.000063 20 N 2 S 0.021782 -0.014889 -0.000312 0.002817 -0.015488 21 N 2 S 0.035001 -0.022617 -0.000503 0.006079 -0.025695 22 N 2 X -0.029292 0.056957 0.001656 0.016969 0.036577 23 N 2 Y -0.011252 -0.014974 -0.000362 0.002775 0.005455 24 N 2 Z -0.001395 -0.000302 0.016448 -0.001003 -0.000315 25 N 2 S -0.131856 0.125932 0.002520 0.021579 0.091985 26 N 2 X -0.031015 0.095875 0.002220 0.028504 0.039121 27 N 2 Y -0.042454 -0.021008 -0.000699 -0.007540 -0.004183 28 N 2 Z -0.003353 -0.001121 0.047129 -0.002639 -0.001320 29 N 2 S -0.182663 -0.395950 -0.008341 -0.620890 0.045172 30 N 2 X -0.020657 0.267892 0.005726 0.052331 0.421437 31 N 2 Y -0.048808 -0.052362 0.006110 0.111099 0.375003 32 N 2 Z -0.002528 -0.001256 0.030975 -0.003315 0.002096 33 N 2 XX 0.007817 0.001358 -0.000531 -0.004114 -0.007007 34 N 2 YY -0.007198 0.010004 0.000475 0.016870 0.001541 35 N 2 ZZ -0.022766 0.024230 0.000520 0.010969 0.009037 36 N 2 XY -0.007693 -0.010253 -0.000274 0.000670 -0.010598 37 N 2 XZ -0.000021 -0.000128 0.003192 -0.000122 0.000000 38 N 2 YZ 0.000178 0.000178 -0.005273 0.000224 0.000107 39 N 3 S -0.021529 -0.014907 -0.000570 -0.002921 -0.015604 40 N 3 S -0.034593 -0.022648 -0.000966 -0.006237 -0.025901 41 N 3 X -0.028994 -0.056750 -0.001096 0.016291 -0.036930 42 N 3 Y -0.011504 0.015069 0.000364 0.002858 -0.005915 43 N 3 Z -0.000220 0.000640 -0.016063 -0.000877 0.000907 44 N 3 S 0.130374 0.126057 0.002687 -0.020733 0.092349 45 N 3 X -0.030718 -0.095365 -0.001410 0.027448 -0.039372 46 N 3 Y -0.042651 0.021012 0.000354 -0.007410 0.003173 47 N 3 Z -0.000680 0.002209 -0.046045 -0.002328 0.003049 48 N 3 S 0.175314 -0.397754 0.017295 0.619501 0.042979 49 N 3 X -0.021800 -0.268016 -0.001523 0.046224 -0.420176 50 N 3 Y -0.047577 0.053967 -0.009216 0.112268 -0.377261 51 N 3 Z -0.002910 -0.000243 -0.030900 0.000847 -0.001918 52 N 3 XX -0.007755 0.001289 -0.000426 0.004138 -0.007200 53 N 3 YY 0.007114 0.010027 -0.000047 -0.016796 0.001526 54 N 3 ZZ 0.022543 0.024258 0.000341 -0.010838 0.009025 55 N 3 XY 0.007575 -0.010182 -0.000421 -0.000663 -0.010576 56 N 3 XZ 0.000155 -0.000109 0.003131 -0.000205 -0.000084 57 N 3 YZ -0.000331 0.000185 -0.005198 -0.000054 0.000303 58 C 4 S -0.021284 0.014230 0.000006 0.002713 0.007804 59 C 4 S -0.033920 0.023700 0.000030 0.002422 0.010552 60 C 4 X 0.024851 -0.053512 -0.000668 -0.017706 0.005972 61 C 4 Y -0.023848 -0.006268 0.000470 0.044879 -0.039890 62 C 4 Z -0.000352 0.000270 0.027565 -0.001028 0.001132 63 C 4 S 0.125462 -0.082900 -0.000205 -0.040470 -0.108374 64 C 4 X 0.035973 -0.107719 -0.002492 -0.084422 0.028881 65 C 4 Y -0.026683 -0.051877 0.001193 0.087753 -0.060788 66 C 4 Z -0.001488 0.000184 0.095943 -0.004355 0.004270 67 C 4 S 0.878373 -0.277324 -0.008772 -1.804203 0.286052 68 C 4 X -0.481623 -0.157421 0.039952 2.075278 -0.103196 69 C 4 Y -0.254634 0.922940 0.013319 0.828780 0.758403 70 C 4 Z 0.008681 0.002314 -0.129593 -0.012143 -0.005888 71 C 4 XX 0.013930 0.008280 -0.000356 -0.027969 -0.017778 72 C 4 YY -0.000952 -0.004437 0.000572 -0.009797 -0.020109 73 C 4 ZZ 0.015057 -0.007150 -0.000061 0.003590 -0.007391 74 C 4 XY 0.021877 0.010198 0.000359 0.001030 0.013660 75 C 4 XZ 0.000008 -0.000489 0.007687 0.000495 0.000299 76 C 4 YZ -0.000692 0.000316 0.005212 -0.000252 -0.000078 77 C 5 S 0.021292 0.014242 0.000235 -0.002573 0.007976 78 C 5 S 0.033890 0.023702 0.000495 -0.002203 0.010913 79 C 5 X 0.024903 0.053671 -0.000433 -0.017320 -0.006316 80 C 5 Y -0.024044 0.006125 0.001169 0.044669 0.039520 81 C 5 Z -0.001077 -0.000829 -0.026419 -0.000283 0.000169 82 C 5 S -0.126953 -0.083239 -0.000201 0.039316 -0.107948 83 C 5 X 0.036297 0.108720 -0.001500 -0.083693 -0.029079 84 C 5 Y -0.026712 0.051720 0.002031 0.087879 0.060377 85 C 5 Z -0.002289 -0.001943 -0.091221 -0.001094 0.001593 86 C 5 S -0.863812 -0.291489 0.034180 1.801720 0.258272 87 C 5 X -0.488923 0.135272 0.017042 2.077844 0.085858 88 C 5 Y -0.259404 -0.926482 0.008522 0.815697 -0.764913 89 C 5 Z 0.002678 -0.001465 0.124221 -0.022047 -0.000075 90 C 5 XX -0.013882 0.007969 0.001001 0.027929 -0.016789 91 C 5 YY 0.000269 -0.004407 0.000891 0.009645 -0.019989 92 C 5 ZZ -0.015322 -0.007188 -0.000385 -0.003681 -0.007298 93 C 5 XY -0.021911 0.010195 0.000390 -0.001001 0.013401 94 C 5 XZ -0.000001 -0.000366 0.007665 -0.000794 -0.000048 95 C 5 YZ 0.000997 0.000157 0.005307 0.000209 0.000036 96 C 6 S 0.017929 -0.002928 -0.001125 -0.022818 -0.007593 97 C 6 S 0.038279 -0.013627 -0.001870 -0.037304 -0.003432 98 C 6 X 0.060518 -0.060901 -0.000669 0.009561 -0.004562 99 C 6 Y 0.029431 0.006817 0.000363 0.006057 0.008412 100 C 6 Z -0.000766 0.000598 0.047199 -0.001666 -0.001101 101 C 6 S 0.076579 -0.178263 0.006170 0.144710 0.235874 102 C 6 X 0.099636 -0.089964 -0.002116 0.005475 -0.011984 103 C 6 Y 0.062243 -0.030045 0.000327 0.015859 0.069409 104 C 6 Z -0.001806 0.002643 0.179658 -0.006830 -0.002630 105 C 6 S -2.513799 2.632506 0.083726 1.743052 -1.297261 106 C 6 X 0.376972 -0.096103 -0.002523 -0.387990 0.326650 107 C 6 Y -0.055271 0.842663 0.019492 0.206908 -1.152993 108 C 6 Z -0.005673 0.003625 -0.069023 0.006370 0.001644 109 C 6 XX 0.049370 -0.025395 -0.000494 0.003603 0.050059 110 C 6 YY 0.067300 -0.086952 -0.000035 -0.007627 0.075250 111 C 6 ZZ 0.010903 -0.024655 0.000665 0.016134 0.027869 112 C 6 XY 0.012565 -0.009968 -0.000234 -0.005537 -0.002482 113 C 6 XZ 0.000231 -0.000092 -0.003513 0.000147 0.000179 114 C 6 YZ 0.000398 -0.000445 -0.001572 0.000135 0.000194 115 C 7 S -0.017944 -0.003189 -0.000344 0.022778 -0.007633 116 C 7 S -0.038284 -0.014032 -0.000569 0.037188 -0.003306 117 C 7 X 0.060282 0.060939 0.000998 0.010358 0.004150 118 C 7 Y 0.029366 -0.007037 0.000607 0.006063 -0.007981 119 C 7 Z -0.000569 -0.000042 -0.047076 -0.001293 -0.000063 120 C 7 S -0.076626 -0.176590 0.002251 -0.146005 0.239917 121 C 7 X 0.099190 0.090433 0.002320 0.006499 0.011905 122 C 7 Y 0.062148 0.029657 0.000550 0.016051 -0.069694 123 C 7 Z -0.002747 -0.001231 -0.179170 -0.002618 -0.000357 124 C 7 S 2.539130 2.659859 -0.019458 -1.721124 -1.309486 125 C 7 X 0.385548 0.099886 0.002392 -0.379593 -0.351102 126 C 7 Y -0.060935 -0.856367 0.030723 0.201455 1.172648 127 C 7 Z 0.002142 0.003511 0.070671 -0.006119 -0.004016 128 C 7 XX -0.048781 -0.025174 -0.000445 -0.003570 0.051081 129 C 7 YY -0.067523 -0.086885 0.000388 0.006942 0.076988 130 C 7 ZZ -0.011113 -0.024594 0.000334 -0.016357 0.028202 131 C 7 XY -0.013081 -0.010150 0.000027 0.005547 -0.002890 132 C 7 XZ -0.000912 -0.000585 -0.003482 -0.000010 0.000312 133 C 7 YZ -0.000432 -0.000391 -0.001568 0.000416 -0.000424 134 C 8 S -0.027608 0.037939 0.000681 0.008691 0.017308 135 C 8 S -0.042760 0.062585 0.001286 0.016100 0.031269 136 C 8 X -0.053675 0.011285 0.001391 0.006187 0.031680 137 C 8 Y -0.039401 0.023767 0.000300 0.019947 -0.081204 138 C 8 Z 0.000925 0.000145 0.070007 -0.002548 -0.000419 139 C 8 S 0.204932 -0.203804 0.000189 0.003457 -0.045864 140 C 8 X -0.089678 0.006136 0.001489 -0.015620 0.073711 141 C 8 Y -0.066996 0.051941 -0.000913 0.006371 -0.125752 142 C 8 Z 0.001791 0.000441 0.280042 -0.010639 -0.002608 143 C 8 S 0.750688 -1.936467 -0.057841 -0.192188 -0.468181 144 C 8 X -0.006945 -0.416511 -0.008670 0.179982 0.262304 145 C 8 Y -0.635801 0.680209 0.032173 1.186537 -1.584551 146 C 8 Z 0.001912 0.000694 -0.325522 0.013497 -0.003468 147 C 8 XX 0.006273 0.009338 0.000760 0.003616 0.020067 148 C 8 YY 0.031268 -0.001560 0.001335 0.020084 0.027110 149 C 8 ZZ 0.022013 -0.019570 0.000104 0.000423 -0.010148 150 C 8 XY 0.017010 0.023948 0.000302 0.010357 0.035255 151 C 8 XZ 0.000226 0.000340 0.003445 -0.000082 -0.000020 152 C 8 YZ 0.000208 0.000284 0.003990 0.000073 0.000142 153 C 9 S 0.027399 0.037849 0.000671 -0.008408 0.017307 154 C 9 S 0.042486 0.062474 0.001035 -0.015623 0.031280 155 C 9 X -0.053050 -0.011653 -0.001795 0.006046 -0.032644 156 C 9 Y -0.039286 -0.024179 0.000444 0.019529 0.082769 157 C 9 Z -0.000449 0.001002 -0.069807 0.001080 0.000414 158 C 9 S -0.202385 -0.202152 -0.005833 -0.004593 -0.045663 159 C 9 X -0.088049 -0.006419 -0.003139 -0.015610 -0.075514 160 C 9 Y -0.066980 -0.051996 0.000329 0.005449 0.128645 161 C 9 Z -0.002147 0.003760 -0.279232 0.002767 0.001702 162 C 9 S -0.761163 -1.948877 0.019650 0.175928 -0.460867 163 C 9 X -0.007114 0.414795 -0.016560 0.174947 -0.253775 164 C 9 Y -0.646269 -0.703660 0.029678 1.176974 1.607201 165 C 9 Z 0.008515 0.003928 0.323479 -0.006928 0.000658 166 C 9 XX -0.006127 0.009339 -0.000112 -0.003468 0.020220 167 C 9 YY -0.030506 -0.001145 -0.000745 -0.019963 0.026983 168 C 9 ZZ -0.021712 -0.019342 -0.000745 -0.000525 -0.010094 169 C 9 XY -0.016436 0.023922 0.000011 -0.010204 0.035672 170 C 9 XZ -0.000651 -0.000344 0.003526 0.000390 -0.000001 171 C 9 YZ -0.000435 -0.000014 0.004005 -0.000393 0.000446 172 C 10 S -0.010609 0.012682 0.000583 0.015474 0.001540 173 C 10 S -0.017444 0.019313 0.000866 0.019759 0.004013 174 C 10 X 0.130308 -0.053381 -0.001480 -0.024018 0.025567 175 C 10 Y -0.024897 0.017917 -0.001084 -0.019073 -0.019299 176 C 10 Z -0.000161 0.000609 0.019823 -0.000389 0.002603 177 C 10 S 0.041684 -0.122128 -0.005470 -0.202940 0.003634 178 C 10 X 0.214363 -0.087219 -0.001668 -0.002369 0.065052 179 C 10 Y -0.055948 0.006812 -0.003684 -0.084262 -0.016952 180 C 10 Z 0.000439 0.001534 0.085466 -0.002268 0.009617 181 C 10 S 0.928380 0.389315 -0.008087 -0.143293 0.240184 182 C 10 X 0.750828 -0.667367 -0.014676 -0.690277 -0.470799 183 C 10 Y 0.288986 -0.081160 -0.028859 -0.916572 -0.101248 184 C 10 Z -0.004235 0.002741 -0.083681 0.000428 -0.011465 185 C 10 XX -0.000937 -0.024137 -0.000853 -0.050462 0.013470 186 C 10 YY 0.001440 0.005864 -0.000409 -0.026526 0.005055 187 C 10 ZZ 0.001609 -0.016310 -0.000500 -0.020656 0.002396 188 C 10 XY -0.035658 0.032145 0.000896 0.015071 -0.002954 189 C 10 XZ -0.000563 0.000589 0.003814 -0.000264 -0.000525 190 C 10 YZ -0.000093 -0.000081 0.006280 -0.000341 -0.000239 191 C 11 S 0.010880 0.012875 0.000092 -0.015383 0.001245 192 C 11 S 0.017874 0.019602 0.000252 -0.019615 0.003642 193 C 11 X 0.130248 0.053514 0.001405 -0.023579 -0.024803 194 C 11 Y -0.025289 -0.017971 -0.000047 -0.019248 0.018788 195 C 11 Z -0.000334 -0.001103 -0.018904 0.000878 -0.000670 196 C 11 S -0.043520 -0.123873 0.002051 0.202230 0.007604 197 C 11 X 0.214016 0.087352 0.003059 -0.001844 -0.063625 198 C 11 Y -0.056952 -0.006856 -0.000031 -0.084344 0.014942 199 C 11 Z -0.001866 -0.004523 -0.081939 0.002036 -0.002756 200 C 11 S -0.942175 0.382906 -0.027705 0.146727 0.238893 201 C 11 X 0.754049 0.667612 0.002766 -0.679715 0.473347 202 C 11 Y 0.301361 0.092869 -0.004924 -0.914360 0.099691 203 C 11 Z 0.007771 0.001849 0.079539 -0.000265 0.002065 204 C 11 XX 0.000343 -0.024363 0.000703 0.050267 0.014117 205 C 11 YY -0.000968 0.005792 0.000548 0.026682 0.005928 206 C 11 ZZ -0.001857 -0.016522 0.000446 0.020572 0.002828 207 C 11 XY 0.035758 0.032346 0.000469 -0.014825 -0.002978 208 C 11 XZ 0.000858 0.000474 0.003901 0.000020 -0.000005 209 C 11 YZ 0.000101 -0.000246 0.006239 0.000332 -0.000030 210 C 12 S -0.020850 0.012146 -0.000539 -0.016490 -0.014796 211 C 12 S -0.027506 0.009607 -0.000508 -0.017627 -0.013622 212 C 12 X -0.020492 -0.016752 0.001506 0.027668 -0.007753 213 C 12 Y 0.031736 -0.025972 -0.000180 0.027190 -0.015200 214 C 12 Z 0.000520 -0.000504 0.039870 -0.001573 0.000134 215 C 12 S 0.251804 -0.253157 0.010299 0.286228 0.276977 216 C 12 X -0.021912 -0.076490 0.001631 0.042659 0.003675 217 C 12 Y 0.075165 -0.051853 -0.001351 0.046916 -0.053971 218 C 12 Z 0.001323 -0.001398 0.152467 -0.006579 -0.000392 219 C 12 S 0.236865 -0.440534 -0.054162 -0.879386 -0.599044 220 C 12 X -0.473788 0.589557 0.009380 -0.060524 0.072294 221 C 12 Y 0.349984 -0.632101 -0.014414 -0.140543 0.484673 222 C 12 Z -0.002679 0.005446 -0.242902 0.009750 0.002473 223 C 12 XX 0.052566 -0.085415 0.002819 0.076811 0.059543 224 C 12 YY 0.050458 -0.079588 0.001974 0.046564 0.094618 225 C 12 ZZ 0.019721 -0.008861 0.001299 0.033051 0.029511 226 C 12 XY -0.010201 -0.010523 -0.000530 -0.015046 0.004509 227 C 12 XZ 0.000839 -0.001233 -0.002439 0.000859 0.000410 228 C 12 YZ -0.000320 -0.000318 0.004039 -0.000258 -0.000014 229 C 13 S 0.020784 0.011938 0.000389 0.016607 -0.014988 230 C 13 S 0.027428 0.009371 0.000574 0.017715 -0.013687 231 C 13 X -0.019702 0.016588 -0.000202 0.027930 0.008201 232 C 13 Y 0.031202 0.025477 0.001319 0.027440 0.015679 233 C 13 Z -0.000318 0.001521 -0.039938 0.001990 -0.000852 234 C 13 S -0.250339 -0.249549 -0.004527 -0.288820 0.283004 235 C 13 X -0.019660 0.076190 0.000575 0.043659 -0.002767 236 C 13 Y 0.073166 0.050639 0.002867 0.047545 0.055030 237 C 13 Z -0.001051 0.004875 -0.152615 0.004181 -0.002967 238 C 13 S -0.244858 -0.458289 0.029123 0.877828 -0.642610 239 C 13 X -0.475161 -0.583941 -0.014516 -0.063343 -0.082472 240 C 13 Y 0.356636 0.641823 -0.021695 -0.133439 -0.483185 241 C 13 Z -0.002554 -0.012256 0.241742 0.004412 0.001198 242 C 13 XX -0.052261 -0.084597 -0.000344 -0.077744 0.061138 243 C 13 YY -0.050483 -0.079122 -0.000218 -0.047418 0.096453 244 C 13 ZZ -0.019531 -0.008412 -0.000763 -0.033093 0.030206 245 C 13 XY 0.010420 -0.010546 0.000565 0.014888 0.004995 246 C 13 XZ -0.000238 -0.000721 -0.002370 -0.000721 0.000414 247 C 13 YZ -0.000468 -0.000702 0.004005 0.001110 -0.000125 248 C 14 S 0.010655 -0.019291 -0.001319 -0.030014 -0.008285 249 C 14 S 0.015261 -0.032210 -0.002038 -0.045430 -0.020196 250 C 14 X -0.018115 -0.047952 -0.000289 0.027968 -0.091363 251 C 14 Y 0.014060 -0.030576 -0.000262 -0.020953 -0.007688 252 C 14 Z -0.000305 0.000274 0.078396 -0.003181 -0.003397 253 C 14 S -0.101335 0.085704 0.008900 0.247218 -0.102253 254 C 14 X -0.032658 -0.147212 -0.004241 -0.012197 -0.212192 255 C 14 Y 0.081442 -0.077756 0.000019 -0.026911 0.087351 256 C 14 Z 0.000065 0.000979 0.309409 -0.013522 -0.011576 257 C 14 S -0.180548 0.738767 0.044010 0.265175 0.920003 258 C 14 X -0.624882 0.630343 0.043788 1.377765 -1.171892 259 C 14 Y 0.373658 -0.651268 -0.016422 0.214814 -0.181297 260 C 14 Z -0.008008 0.003235 -0.281212 0.020947 0.004152 261 C 14 XX -0.007644 -0.013699 0.000395 0.009760 -0.042440 262 C 14 YY -0.029971 0.002698 0.001045 0.032340 -0.051312 263 C 14 ZZ -0.003941 0.012406 0.000938 0.030974 -0.005319 264 C 14 XY -0.013528 -0.005557 0.000804 0.014642 -0.021422 265 C 14 XZ -0.000013 -0.000041 0.005930 -0.000594 -0.000560 266 C 14 YZ -0.000417 0.000015 -0.017077 0.000850 0.000122 267 C 15 S -0.010852 -0.019496 0.000083 0.029971 -0.008485 268 C 15 S -0.015547 -0.032483 0.000108 0.045354 -0.020650 269 C 15 X -0.017856 0.047445 0.001629 0.028578 0.091379 270 C 15 Y 0.014636 0.030585 -0.000284 -0.020817 0.007354 271 C 15 Z 0.000549 0.002608 -0.078814 -0.000867 0.000890 272 C 15 S 0.103377 0.088055 -0.000872 -0.247136 -0.104087 273 C 15 X -0.031811 0.146505 0.005213 -0.010449 0.212654 274 C 15 Y 0.082394 0.078062 -0.001066 -0.026246 -0.089531 275 C 15 Z 0.002933 0.011088 -0.311060 -0.004184 0.002834 276 C 15 S 0.179496 0.740194 -0.025480 -0.271235 0.960589 277 C 15 X -0.633008 -0.650035 0.029629 1.373201 1.171629 278 C 15 Y 0.375072 0.651025 -0.013378 0.215664 0.190499 279 C 15 Z -0.012025 -0.019247 0.284565 0.025742 0.007483 280 C 15 XX 0.007984 -0.013245 -0.000812 -0.009827 -0.043542 281 C 15 YY 0.030034 0.003125 0.000112 -0.032376 -0.051903 282 C 15 ZZ 0.004200 0.012554 0.000423 -0.030900 -0.005600 283 C 15 XY 0.013438 -0.005347 0.000216 -0.014803 -0.021520 284 C 15 XZ -0.000194 -0.000942 0.006065 0.000176 -0.000558 285 C 15 YZ 0.000934 0.001230 -0.017115 -0.000239 0.000354 286 C 16 S 0.017566 0.000801 -0.000727 -0.011269 0.000371 287 C 16 S 0.032593 -0.005728 -0.000819 -0.007589 0.002965 288 C 16 X 0.017309 0.011288 -0.002091 -0.020291 -0.036786 289 C 16 Y -0.038682 0.062352 0.001992 0.025954 -0.024926 290 C 16 Z 0.000039 0.000457 0.040414 -0.001319 -0.003129 291 C 16 S -0.011489 -0.154364 0.011434 0.277746 0.066975 292 C 16 X -0.005523 0.051398 -0.007213 -0.105468 -0.088226 293 C 16 Y -0.049541 0.159507 0.005044 0.084233 -0.013444 294 C 16 Z -0.000265 0.001832 0.156561 -0.006359 -0.010280 295 C 16 S -1.673759 1.900901 0.018020 -0.646187 -0.487308 296 C 16 X 0.869067 -0.962276 -0.028101 -0.189838 0.151612 297 C 16 Y -1.001090 0.597806 0.004807 -0.461006 -0.114898 298 C 16 Z 0.009546 -0.012663 -0.079371 0.001059 0.008020 299 C 16 XX 0.014362 -0.033326 0.001780 0.052875 0.008075 300 C 16 YY 0.033795 -0.051808 0.003482 0.096395 0.020403 301 C 16 ZZ 0.005112 -0.023819 0.000765 0.023814 0.010616 302 C 16 XY -0.011033 0.010209 0.000529 0.012842 -0.018018 303 C 16 XZ 0.000108 -0.000041 -0.002839 0.000446 0.000157 304 C 16 YZ -0.000274 0.000391 0.001600 -0.000071 -0.000559 305 C 17 S -0.017623 0.000672 -0.000215 0.011391 0.000068 306 C 17 S -0.032641 -0.005813 -0.000508 0.007687 0.002569 307 C 17 X 0.017437 -0.011183 0.001562 -0.020659 0.037878 308 C 17 Y -0.038220 -0.062255 -0.000621 0.025697 0.025615 309 C 17 Z 0.000556 0.001072 -0.040861 -0.001441 -0.000295 310 C 17 S 0.012606 -0.151451 -0.001009 -0.280694 0.071017 311 C 17 X -0.005080 -0.050416 0.001880 -0.106977 0.091107 312 C 17 Y -0.049573 -0.159885 0.000023 0.083397 0.013966 313 C 17 Z 0.002488 0.005606 -0.158347 -0.002810 -0.001972 314 C 17 S 1.669310 1.899129 0.000720 0.670110 -0.489400 315 C 17 X 0.874660 0.972669 -0.017433 -0.178972 -0.141722 316 C 17 Y -0.991224 -0.587328 -0.027375 -0.466395 0.120752 317 C 17 Z -0.001942 -0.003364 0.081038 -0.012145 0.002033 318 C 17 XX -0.014204 -0.032842 -0.000589 -0.053454 0.008592 319 C 17 YY -0.033426 -0.050685 -0.001903 -0.097076 0.021239 320 C 17 ZZ -0.005018 -0.023624 0.000367 -0.024211 0.011026 321 C 17 XY 0.010994 0.010307 -0.000101 -0.012794 -0.018418 322 C 17 XZ 0.000660 0.001093 -0.002938 0.000306 -0.000074 323 C 17 YZ -0.000100 -0.000305 0.001660 -0.000696 -0.000471 324 C 18 S -0.021928 0.022808 0.000278 -0.003580 -0.000759 325 C 18 S -0.040504 0.037641 0.000807 0.003479 -0.008074 326 C 18 X 0.010469 0.017891 0.000964 0.044754 0.042433 327 C 18 Y -0.023028 0.004870 -0.001637 -0.055779 0.001420 328 C 18 Z 0.000507 0.001038 0.068294 -0.002857 -0.001563 329 C 18 S 0.012424 -0.101573 0.006003 0.211567 -0.150198 330 C 18 X 0.056651 0.071072 0.000449 0.045185 0.175659 331 C 18 Y 0.035117 -0.084551 -0.006326 -0.150195 0.018813 332 C 18 Z 0.001213 0.004109 0.264131 -0.011556 -0.007236 333 C 18 S 2.447470 -2.047134 -0.088205 -1.359965 1.507534 334 C 18 X -0.147030 0.048682 0.031617 0.902005 -0.576548 335 C 18 Y -1.064149 1.189003 0.024380 -0.368430 0.297023 336 C 18 Z 0.005121 -0.007822 -0.269798 0.017499 0.007649 337 C 18 XX -0.018594 -0.010057 0.002549 0.082548 -0.051955 338 C 18 YY -0.042046 0.011414 0.002078 0.040657 -0.044185 339 C 18 ZZ -0.003545 -0.002747 0.000706 0.022445 -0.013874 340 C 18 XY 0.003993 0.003877 -0.000404 -0.015325 0.011675 341 C 18 XZ -0.000078 -0.000098 -0.012362 0.001127 0.000218 342 C 18 YZ 0.000158 -0.000082 -0.003423 -0.000201 0.000803 343 C 19 S 0.021745 0.022613 0.000218 0.003749 -0.000627 344 C 19 S 0.040232 0.037436 0.000334 -0.003253 -0.007858 345 C 19 X 0.010493 -0.017986 0.000738 0.044483 -0.043362 346 C 19 Y -0.022531 -0.004047 -0.001372 -0.055761 -0.000997 347 C 19 Z 0.000778 0.002754 -0.068764 0.002237 -0.000974 348 C 19 S -0.010676 -0.098006 -0.002585 -0.213400 -0.150990 349 C 19 X 0.056686 -0.070653 0.001820 0.043901 -0.177379 350 C 19 Y 0.035713 0.085933 -0.001337 -0.149533 -0.017944 351 C 19 Z 0.005037 0.011508 -0.266091 0.004152 -0.004867 352 C 19 S -2.449099 -2.066336 0.018797 1.349570 1.498503 353 C 19 X -0.153125 -0.063423 0.039164 0.905554 0.565357 354 C 19 Y -1.058121 -1.182900 -0.012680 -0.381388 -0.300042 355 C 19 Z -0.022497 -0.026825 0.272154 0.014447 0.019769 356 C 19 XX 0.018936 -0.009058 -0.000215 -0.083015 -0.051927 357 C 19 YY 0.042057 0.011899 0.000561 -0.040932 -0.044325 358 C 19 ZZ 0.003740 -0.002320 -0.000993 -0.022533 -0.013926 359 C 19 XY -0.003969 0.003752 -0.000792 0.015421 0.011730 360 C 19 XZ 0.000973 0.000778 -0.012492 -0.001428 -0.000716 361 C 19 YZ 0.000898 0.001078 -0.003536 -0.000619 0.000202 362 H 20 S 0.049093 0.002382 -0.000024 0.018628 -0.009892 363 H 20 S 0.472567 0.088934 -0.004876 0.160783 -0.049638 364 H 20 S -0.411031 0.079674 0.008897 -0.012577 -0.100536 365 H 20 X -0.003868 0.006455 0.000004 0.010468 0.000805 366 H 20 Y -0.009366 -0.000723 0.000784 0.007124 -0.006422 367 H 20 Z -0.000397 0.000403 -0.004447 0.000068 0.000223 368 H 21 S -0.048553 0.002321 -0.000928 -0.018621 -0.010340 369 H 21 S -0.465664 0.088619 -0.015654 -0.158691 -0.053660 370 H 21 S 0.405286 0.081678 0.009545 0.013423 -0.099149 371 H 21 X -0.003747 -0.006560 0.000388 0.010431 -0.001020 372 H 21 Y -0.008983 0.000707 -0.000693 0.007246 0.006343 373 H 21 Z -0.000074 -0.000137 0.004312 -0.000218 -0.000431 374 CL22 S 0.000440 -0.001596 0.000049 0.001044 0.001948 375 CL22 S 0.001287 -0.004757 0.000144 0.003021 0.005861 376 CL22 S -0.002896 0.011697 -0.000328 -0.006488 -0.015004 377 CL22 S -0.004797 0.011776 -0.000505 -0.013204 -0.010762 378 CL22 S 0.000482 -0.032008 0.001531 0.023258 0.052315 379 CL22 S 0.179208 -0.253351 0.000281 0.095184 0.179800 380 CL22 X 0.018343 -0.015226 0.000564 0.049596 -0.031313 381 CL22 Y 0.002647 0.013385 0.001028 0.016879 -0.001337 382 CL22 Z 0.000461 -0.000098 0.035277 -0.001504 -0.000436 383 CL22 X 0.001278 0.000284 0.000035 0.003561 -0.003035 384 CL22 Y 0.001467 0.000066 0.000074 0.001636 0.000748 385 CL22 Z 0.000053 -0.000005 0.002087 -0.000084 -0.000030 386 CL22 X -0.009955 -0.001951 -0.000291 -0.028177 0.024094 387 CL22 Y -0.011074 -0.000067 -0.000557 -0.012568 -0.006272 388 CL22 Z -0.000403 0.000039 -0.016852 0.000685 0.000241 389 CL22 X -0.112971 0.159463 -0.003520 -0.288001 0.129521 390 CL22 Y 0.051679 -0.145091 -0.005486 -0.069975 0.085887 391 CL22 Z -0.001853 0.000709 -0.220913 0.009632 0.002556 392 CL22 X 0.134175 -0.257390 0.002756 0.338125 -0.222198 393 CL22 Y 0.052015 -0.036444 0.009165 0.194445 0.040622 394 CL22 Z 0.002334 -0.002474 0.363357 -0.016129 -0.003541 395 CL22 XX 0.007967 -0.047840 -0.000161 0.002479 0.024267 396 CL22 YY 0.011511 -0.002503 0.001051 0.009561 0.048561 397 CL22 ZZ -0.017784 0.020289 -0.000416 -0.013796 -0.018220 398 CL22 XY 0.005102 0.037450 -0.000057 0.004343 -0.025505 399 CL22 XZ 0.000134 -0.000621 0.009320 -0.000293 0.000709 400 CL22 YZ 0.000655 0.000109 -0.022952 0.001276 0.000528 401 CL23 S -0.000469 -0.001595 -0.000011 -0.001054 0.001959 402 CL23 S -0.001374 -0.004754 -0.000033 -0.003050 0.005894 403 CL23 S 0.003131 0.011704 0.000076 0.006556 -0.015079 404 CL23 S 0.004878 0.011671 0.000116 0.013307 -0.010879 405 CL23 S -0.001514 -0.032034 -0.000544 -0.023338 0.052399 406 CL23 S -0.179365 -0.253346 0.002911 -0.098264 0.182841 407 CL23 X 0.018679 0.014965 0.001068 0.049590 0.032411 408 CL23 Y 0.003198 -0.013380 0.000037 0.016728 0.001505 409 CL23 Z 0.001017 0.001436 -0.035225 0.000854 0.000327 410 CL23 X 0.001299 -0.000300 0.000100 0.003543 0.003139 411 CL23 Y 0.001500 -0.000067 -0.000012 0.001639 -0.000759 412 CL23 Z 0.000051 0.000075 -0.002087 0.000094 0.000018 413 CL23 X -0.010122 0.002080 -0.000769 -0.028040 -0.024911 414 CL23 Y -0.011354 0.000059 0.000100 -0.012589 0.006348 415 CL23 Z -0.000424 -0.000613 0.016850 -0.000724 -0.000151 416 CL23 X -0.115276 -0.157922 -0.005228 -0.288835 -0.134653 417 CL23 Y 0.048854 0.145210 -0.001083 -0.068272 -0.088196 418 CL23 Z -0.006591 -0.009364 0.220485 -0.003520 -0.002091 419 CL23 X 0.137945 0.254576 0.009174 0.339207 0.230719 420 CL23 Y 0.056255 0.035353 0.001559 0.194518 -0.040060 421 CL23 Z 0.010091 0.016939 -0.362553 0.003087 0.001403 422 CL23 XX -0.008188 -0.047683 -0.000293 -0.002876 0.024779 423 CL23 YY -0.012273 -0.002884 0.000394 -0.009536 0.048779 424 CL23 ZZ 0.017643 0.020166 -0.000237 0.014105 -0.018851 425 CL23 XY -0.004333 0.037436 0.000059 -0.004087 -0.025602 426 CL23 XZ 0.000048 -0.000337 0.009211 0.000564 0.000244 427 CL23 YZ 0.000723 0.001383 -0.022857 -0.001432 0.000244 428 H 24 S -0.000026 -0.024669 -0.002237 -0.035079 -0.047455 429 H 24 S -0.257705 0.011727 -0.010590 -0.216571 -0.638056 430 H 24 S -0.016847 0.244025 0.014195 0.308137 0.148988 431 H 24 X -0.003798 0.007267 0.000249 0.000325 -0.001462 432 H 24 Y 0.014232 -0.010431 -0.000190 0.002795 0.012632 433 H 24 Z -0.000271 0.000077 -0.000901 0.000065 -0.000214 434 H 25 S -0.000054 -0.024871 -0.000422 0.034920 -0.048133 435 H 25 S 0.257893 0.012627 -0.008055 0.217163 -0.646183 436 H 25 S 0.021946 0.247125 -0.007676 -0.307641 0.152692 437 H 25 X -0.003729 -0.007179 -0.000025 0.000191 0.001444 438 H 25 Y 0.014195 0.010526 -0.000177 0.002883 -0.012823 439 H 25 Z -0.000437 -0.000651 0.000906 -0.000236 -0.000326 440 H 26 S 0.017322 -0.000812 -0.000089 -0.004226 0.028976 441 H 26 S 0.019337 0.060947 0.013181 0.236769 0.205371 442 H 26 S -0.420641 0.295342 0.011436 0.043236 0.006071 443 H 26 X 0.003545 -0.006613 -0.000404 -0.007566 0.004902 444 H 26 Y 0.002325 -0.010479 -0.000098 -0.002924 0.001115 445 H 26 Z -0.000085 0.000012 0.003466 -0.000298 -0.000151 446 H 27 S -0.017398 -0.000864 -0.000200 0.004195 0.029110 447 H 27 S -0.017916 0.065661 -0.008845 -0.236908 0.209984 448 H 27 S 0.422731 0.297244 0.005026 -0.041072 0.011798 449 H 27 X 0.003668 0.006867 -0.000498 -0.007510 -0.004843 450 H 27 Y 0.002339 0.010404 0.000323 -0.002760 -0.001146 451 H 27 Z -0.000526 -0.000565 -0.003500 -0.001005 0.000007 452 H 28 S -0.042813 0.038843 0.000441 0.002077 -0.023895 453 H 28 S -0.368278 0.227155 0.004247 0.164772 -0.399084 454 H 28 S 0.490394 -0.486497 -0.009430 -0.046874 0.084379 455 H 28 X 0.007669 -0.013624 -0.000289 -0.005925 -0.003382 456 H 28 Y 0.002965 0.007955 0.000417 0.001354 0.014650 457 H 28 Z 0.000321 -0.000204 0.000740 -0.000281 0.000370 458 H 29 S 0.042754 0.038805 -0.000173 -0.001897 -0.023716 459 H 29 S 0.367945 0.227794 0.004169 -0.165170 -0.400183 460 H 29 S -0.490055 -0.486001 0.000961 0.043167 0.081630 461 H 29 X 0.007641 0.013585 0.000408 -0.005835 0.003414 462 H 29 Y 0.002870 -0.008056 0.000314 0.001278 -0.014745 463 H 29 Z -0.000556 -0.000316 -0.000673 0.000780 0.000218 464 O 30 S 0.006998 -0.003803 0.000219 0.005214 0.005553 465 O 30 S 0.011998 -0.005639 0.000453 0.011501 0.009551 466 O 30 X -0.049060 0.031026 0.001249 0.039061 -0.013969 467 O 30 Y -0.017250 0.031131 0.000116 0.000546 -0.008659 468 O 30 Z 0.000159 -0.000029 0.000584 -0.000060 0.000537 469 O 30 S -0.036183 0.033882 -0.000054 0.006792 -0.029242 470 O 30 X -0.073308 0.035490 0.001757 0.059924 -0.028372 471 O 30 Y -0.026804 0.051645 0.000269 0.004452 -0.010563 472 O 30 Z 0.000374 0.000162 0.000041 0.000011 0.001404 473 O 30 S -0.105405 -0.127317 -0.020776 -0.647624 -0.162226 474 O 30 X -0.147200 0.155003 0.003579 0.094241 0.029368 475 O 30 Y -0.081905 -0.012900 -0.005750 -0.170689 -0.073217 476 O 30 Z -0.000198 -0.001247 0.012338 -0.001650 -0.000349 477 O 30 XX 0.000517 0.003872 0.000319 0.010136 0.002480 478 O 30 YY 0.000059 0.000170 0.000212 0.007692 -0.001093 479 O 30 ZZ 0.002663 0.005864 0.000581 0.018174 0.001393 480 O 30 XY 0.010608 -0.005015 -0.000146 -0.002606 0.000239 481 O 30 XZ 0.000049 0.000047 0.000577 -0.000053 0.000098 482 O 30 YZ -0.000011 0.000006 0.001302 -0.000047 0.000216 136 137 138 139 140 0.3883 0.3936 0.3955 0.4113 0.4117 A A A A A 1 O 1 S -0.000497 0.004017 -0.005223 -0.000442 0.000026 2 O 1 S -0.000746 0.004920 -0.010649 -0.000575 -0.000073 3 O 1 X -0.001703 0.003812 -0.018825 -0.021839 -0.004453 4 O 1 Y -0.000180 -0.004431 -0.003865 0.023418 0.011067 5 O 1 Z 0.013671 0.000989 0.000033 0.007399 -0.020255 6 O 1 S 0.003758 -0.043918 0.003160 0.000307 -0.003446 7 O 1 X -0.002181 0.001938 -0.024474 -0.018742 -0.000911 8 O 1 Y -0.000140 -0.009523 -0.002306 0.037432 0.017653 9 O 1 Z 0.031654 0.002200 -0.000177 0.015299 -0.042446 10 O 1 S 0.001713 0.124657 0.481668 0.111171 0.076544 11 O 1 X -0.004886 0.012374 -0.126976 -0.144095 -0.045770 12 O 1 Y -0.001855 -0.023508 -0.146032 0.000662 -0.000428 13 O 1 Z 0.008922 0.001172 0.001530 0.020547 -0.051661 14 O 1 XX 0.000041 -0.003489 -0.006230 -0.002950 -0.001985 15 O 1 YY 0.000530 -0.009382 -0.005512 0.005402 0.001577 16 O 1 ZZ 0.000593 -0.011103 -0.012939 -0.000379 -0.001198 17 O 1 XY -0.000015 -0.003774 0.001476 -0.003919 -0.001121 18 O 1 XZ -0.002015 -0.000100 0.000059 -0.000244 0.000970 19 O 1 YZ -0.004088 -0.000338 -0.000046 -0.003049 0.008078 20 N 2 S -0.000445 0.010370 -0.000260 -0.000297 0.000381 21 N 2 S -0.000746 0.018200 -0.000238 -0.000780 0.000566 22 N 2 X 0.001607 -0.028659 0.008957 -0.059673 -0.026980 23 N 2 Y 0.001410 -0.037987 -0.012363 -0.008822 -0.002587 24 N 2 Z 0.016503 0.000930 -0.000112 0.002470 -0.005524 25 N 2 S 0.002340 -0.035327 0.008505 -0.004425 -0.003344 26 N 2 X 0.001397 -0.018504 0.007639 -0.112405 -0.051647 27 N 2 Y 0.002498 -0.075808 -0.032665 0.001156 0.001174 28 N 2 Z 0.044952 0.002794 -0.000254 0.010023 -0.025411 29 N 2 S -0.013124 -0.110108 -0.208979 -0.570576 -0.296821 30 N 2 X -0.003062 -0.038199 0.185165 -0.509793 -0.217779 31 N 2 Y 0.037251 -0.349303 0.353691 0.266404 0.136626 32 N 2 Z -0.006543 -0.004845 -0.000725 -0.028917 0.090746 33 N 2 XX -0.000518 0.014074 0.004228 -0.008445 -0.004039 34 N 2 YY -0.000150 0.001159 -0.008631 -0.007775 -0.002892 35 N 2 ZZ 0.000691 -0.001539 0.007999 0.012502 0.006139 36 N 2 XY -0.000539 -0.002368 -0.009687 -0.010304 -0.004615 37 N 2 XZ -0.000543 -0.000109 0.000018 0.002577 -0.006092 38 N 2 YZ -0.002832 -0.000088 0.000104 -0.000012 0.000535 39 N 3 S 0.000383 -0.009861 -0.000198 -0.000267 0.000715 40 N 3 S 0.000744 -0.017343 -0.000111 -0.000125 0.001171 41 N 3 X 0.000360 -0.027861 -0.008890 -0.062070 -0.020798 42 N 3 Y 0.002659 -0.037872 0.012882 -0.008263 -0.004369 43 N 3 Z 0.016578 0.001681 -0.000266 -0.000890 0.006342 44 N 3 S -0.000290 0.032700 0.008722 0.007884 -0.003453 45 N 3 X -0.001468 -0.017852 -0.007880 -0.117234 -0.037721 46 N 3 Y 0.004746 -0.075616 0.033742 0.002033 -0.001888 47 N 3 Z 0.045180 0.004633 -0.001208 -0.006639 0.027412 48 N 3 S 0.001309 0.095837 -0.212410 0.604446 0.198237 49 N 3 X -0.006105 -0.030032 -0.186303 -0.519849 -0.201030 50 N 3 Y 0.034899 -0.344826 -0.348613 0.269497 0.124760 51 N 3 Z -0.005857 -0.005078 0.005695 0.036801 -0.088505 52 N 3 XX 0.000998 -0.013759 0.004360 0.008549 0.003532 53 N 3 YY 0.000384 -0.001299 -0.008453 0.008259 0.001617 54 N 3 ZZ 0.000175 0.001402 0.008067 -0.012445 -0.005933 55 N 3 XY 0.000164 0.002362 -0.009621 0.010301 0.004399 56 N 3 XZ 0.000513 0.000032 -0.000188 0.002025 -0.006327 57 N 3 YZ 0.002893 0.000085 0.000088 -0.000287 0.000488 58 C 4 S 0.000851 -0.006938 0.009035 0.020545 0.009551 59 C 4 S 0.001683 -0.015115 0.014302 0.033440 0.015517 60 C 4 X 0.000460 -0.007315 0.004476 0.046691 0.017269 61 C 4 Y 0.000577 -0.020717 -0.032093 -0.042376 -0.013758 62 C 4 Z 0.061658 0.004787 -0.000677 -0.015144 0.032779 63 C 4 S -0.000129 -0.026158 -0.072647 -0.135912 -0.062221 64 C 4 X 0.000892 0.003180 0.045472 0.013500 0.001347 65 C 4 Y -0.000140 -0.032916 -0.069129 -0.105639 -0.036053 66 C 4 Z 0.253171 0.018055 -0.003119 -0.050370 0.110668 67 C 4 S -0.107260 1.182620 -0.530559 -2.160127 -0.993953 68 C 4 X 0.086563 -1.009077 -0.542931 2.793660 1.227206 69 C 4 Y 0.058899 -0.391570 1.076018 0.473251 0.264949 70 C 4 Z -0.260468 -0.006549 0.006883 -0.018006 -0.020605 71 C 4 XX 0.003043 -0.043565 -0.009947 0.004467 0.002683 72 C 4 YY 0.001003 -0.008084 -0.002328 -0.009236 -0.005129 73 C 4 ZZ 0.000192 -0.005463 -0.003244 -0.016340 -0.007748 74 C 4 XY -0.000507 0.019728 0.005938 0.022231 0.008799 75 C 4 XZ 0.002301 0.000565 0.000141 -0.003399 0.009070 76 C 4 YZ -0.004934 -0.000579 0.000231 -0.000569 0.001396 77 C 5 S -0.000347 0.006920 0.009039 -0.020579 -0.009087 78 C 5 S -0.000768 0.015115 0.014288 -0.033549 -0.014702 79 C 5 X 0.002521 -0.006865 -0.004295 0.045366 0.021668 80 C 5 Y 0.000262 -0.021458 0.031676 -0.041226 -0.016178 81 C 5 Z 0.062103 0.003456 -0.001056 0.010661 -0.033944 82 C 5 S -0.000790 0.026687 -0.072775 0.135371 0.059736 83 C 5 X 0.004900 0.004094 -0.045466 0.010609 0.010470 84 C 5 Y 0.001128 -0.033713 0.068138 -0.103093 -0.041351 85 C 5 Z 0.254578 0.015392 -0.003124 0.037010 -0.113348 86 C 5 S 0.079961 -1.189445 -0.532458 2.174777 0.946048 87 C 5 X 0.099428 -1.007682 0.549335 2.788661 1.253455 88 C 5 Y 0.017262 -0.394219 -1.076681 0.483289 0.215656 89 C 5 Z -0.262097 -0.004004 -0.004325 -0.028758 -0.003764 90 C 5 XX -0.002574 0.044042 -0.010313 -0.005467 -0.000577 91 C 5 YY -0.000171 0.007999 -0.002275 0.009413 0.003886 92 C 5 ZZ -0.000142 0.005474 -0.003231 0.016594 0.006672 93 C 5 XY 0.000740 -0.019904 0.006090 -0.021925 -0.009484 94 C 5 XZ -0.002412 -0.000771 -0.000116 -0.003711 0.008840 95 C 5 YZ 0.004881 0.000835 0.000356 -0.000379 0.001425 96 C 6 S 0.000118 0.005277 0.007465 0.007707 0.004465 97 C 6 S 0.000718 -0.002370 0.015352 0.019184 0.010304 98 C 6 X 0.000422 -0.017415 -0.011122 0.030120 0.014581 99 C 6 Y -0.002001 0.026444 -0.047909 0.035258 0.013894 100 C 6 Z -0.016019 0.000085 -0.000081 -0.014875 0.035484 101 C 6 S 0.010117 -0.253144 0.033904 0.092087 0.037111 102 C 6 X 0.000462 0.004335 -0.005878 0.019466 0.012582 103 C 6 Y -0.000461 -0.019012 -0.074277 0.044038 0.018208 104 C 6 Z -0.052770 -0.000494 0.000651 -0.066596 0.161978 105 C 6 S -0.056991 0.972124 -1.424487 0.244490 0.072470 106 C 6 X 0.050653 -1.003764 0.458927 1.207308 0.572853 107 C 6 Y -0.120948 1.394913 -1.670899 0.181347 -0.006947 108 C 6 Z 0.091607 0.001419 -0.005546 0.002328 0.022986 109 C 6 XX 0.004018 -0.059665 0.026491 0.066200 0.030828 110 C 6 YY 0.003697 -0.098378 0.020488 0.030338 0.013417 111 C 6 ZZ 0.000955 -0.023655 0.008116 0.004460 0.001372 112 C 6 XY -0.000850 0.019941 0.009549 -0.005779 -0.003404 113 C 6 XZ -0.000683 -0.000171 0.000286 0.002105 -0.004433 114 C 6 YZ 0.002387 0.000047 -0.000227 -0.002766 0.006442 115 C 7 S 0.000142 -0.004767 0.007387 -0.008894 -0.001711 116 C 7 S -0.000917 0.003098 0.015100 -0.021500 -0.004628 117 C 7 X 0.003103 -0.017564 0.011597 0.032170 0.008829 118 C 7 Y -0.000457 0.026868 0.047999 0.036367 0.010222 119 C 7 Z -0.015413 -0.000640 -0.000224 0.013786 -0.036533 120 C 7 S -0.023230 0.247915 0.031605 -0.092512 -0.030629 121 C 7 X 0.003824 0.003566 0.006032 0.022014 0.005684 122 C 7 Y 0.003895 -0.017213 0.074903 0.045677 0.012245 123 C 7 Z -0.050477 -0.001667 0.000163 0.062399 -0.166045 124 C 7 S 0.075701 -0.968900 -1.400699 -0.230529 -0.049120 125 C 7 X 0.104202 -1.001058 -0.442112 1.329312 0.193536 126 C 7 Y -0.100454 1.391021 1.663913 0.177382 -0.019588 127 C 7 Z 0.092044 -0.002448 -0.004028 0.016538 -0.015901 128 C 7 XX -0.006967 0.059620 0.025768 -0.070043 -0.018918 129 C 7 YY -0.009634 0.097009 0.019397 -0.032408 -0.006683 130 C 7 ZZ -0.001817 0.023017 0.007871 -0.003778 -0.003026 131 C 7 XY 0.000957 -0.019986 0.009724 0.006361 0.000866 132 C 7 XZ 0.000689 0.000679 0.000145 0.001135 -0.004788 133 C 7 YZ -0.002365 -0.000747 0.000117 -0.002749 0.006506 134 C 8 S 0.000275 -0.006449 -0.006619 -0.014922 -0.007308 135 C 8 S 0.000502 -0.010559 -0.011523 -0.020803 -0.010485 136 C 8 X 0.003467 -0.061339 0.010003 0.033432 0.016079 137 C 8 Y -0.003885 0.094824 -0.009930 0.004925 0.000614 138 C 8 Z -0.025868 -0.001141 0.000714 -0.012977 0.033709 139 C 8 S -0.003038 0.051934 -0.005030 0.157879 0.070104 140 C 8 X 0.006790 -0.125098 0.025207 0.084649 0.043285 141 C 8 Y -0.005780 0.175488 0.012618 -0.024529 -0.012143 142 C 8 Z -0.103200 -0.004695 0.003337 -0.045948 0.119844 143 C 8 S 0.074180 -0.510397 1.352290 0.353975 0.252590 144 C 8 X 0.021831 -0.031082 0.649741 -0.575068 -0.253440 145 C 8 Y -0.112112 1.430735 -1.637566 0.068796 -0.043327 146 C 8 Z 0.072265 0.012804 -0.007446 0.086469 -0.246660 147 C 8 XX 0.001650 -0.010432 0.015725 0.014945 0.006472 148 C 8 YY -0.000892 0.015517 -0.015505 0.023958 0.009418 149 C 8 ZZ -0.000633 0.007906 -0.006204 0.024485 0.010430 150 C 8 XY 0.001449 -0.020554 0.008022 0.001179 0.001502 151 C 8 XZ -0.003800 0.000184 0.000236 -0.005446 0.012410 152 C 8 YZ -0.004954 -0.000284 0.000040 0.002792 -0.006151 153 C 9 S 0.000669 0.005903 -0.006601 0.016162 0.004215 154 C 9 S 0.000753 0.009618 -0.011521 0.022699 0.005990 155 C 9 X 0.003916 -0.060216 -0.009699 0.033125 0.015616 156 C 9 Y -0.007404 0.093479 0.008768 0.003069 0.007232 157 C 9 Z -0.025106 -0.000839 0.000926 0.013891 -0.033945 158 C 9 S -0.009737 -0.050110 -0.005451 -0.167698 -0.039344 159 C 9 X 0.009013 -0.122482 -0.024451 0.087369 0.032162 160 C 9 Y -0.013237 0.172682 -0.014735 -0.028324 0.001909 161 C 9 Z -0.100302 -0.003066 0.003032 0.050090 -0.120388 162 C 9 S 0.006242 0.541466 1.352707 -0.351312 -0.355574 163 C 9 X -0.031870 -0.026933 -0.650957 -0.643006 -0.024801 164 C 9 Y -0.140638 1.419220 1.620125 0.011467 0.127579 165 C 9 Z 0.068579 0.005016 -0.013635 -0.102040 0.243923 166 C 9 XX -0.002698 0.010272 0.015470 -0.015771 -0.003568 167 C 9 YY -0.001391 -0.016023 -0.015552 -0.024548 -0.006071 168 C 9 ZZ -0.001217 -0.007662 -0.006222 -0.025841 -0.005886 169 C 9 XY -0.001458 0.020395 0.007760 -0.001551 0.000263 170 C 9 XZ 0.003770 -0.000245 0.000555 -0.004506 0.012824 171 C 9 YZ 0.004958 0.000569 0.000026 0.002840 -0.006228 172 C 10 S -0.000935 0.016104 -0.003953 -0.006187 -0.003492 173 C 10 S -0.001094 0.019683 -0.002940 -0.007799 -0.004880 174 C 10 X -0.002228 0.046261 0.022448 0.049934 0.020366 175 C 10 Y 0.002335 -0.027906 0.014345 0.028761 0.014493 176 C 10 Z 0.052487 0.002213 -0.000427 -0.039757 0.100313 177 C 10 S 0.015262 -0.239858 0.087159 0.097136 0.044625 178 C 10 X -0.001695 0.075544 0.086616 0.096042 0.043200 179 C 10 Y 0.006247 -0.112854 0.048210 0.061654 0.028880 180 C 10 Z 0.202787 0.010536 -0.002022 -0.157625 0.396527 181 C 10 S -0.054115 0.500430 0.064310 -0.321560 -0.103046 182 C 10 X -0.046604 0.232179 -0.938766 0.519437 0.165388 183 C 10 Y -0.003859 0.083336 0.753963 -0.440425 -0.170839 184 C 10 Z -0.263378 -0.014816 0.011487 0.246505 -0.639086 185 C 10 XX 0.002288 -0.043581 0.040396 -0.002242 -0.004115 186 C 10 YY 0.003369 -0.046806 0.008455 0.035928 0.015981 187 C 10 ZZ 0.002138 -0.030528 0.006167 0.011216 0.005658 188 C 10 XY 0.000262 -0.000443 -0.006799 -0.016342 -0.005929 189 C 10 XZ -0.008056 -0.000327 -0.000288 0.000844 -0.002302 190 C 10 YZ 0.000562 0.000141 0.000143 0.000105 -0.000156 191 C 11 S 0.001342 -0.016242 -0.003738 0.007366 0.000428 192 C 11 S 0.001706 -0.019912 -0.002667 0.009721 -0.000130 193 C 11 X 0.000647 0.046067 -0.022251 0.052570 0.013737 194 C 11 Y 0.001294 -0.028927 -0.014116 0.030279 0.010157 195 C 11 Z 0.052841 0.004004 0.000107 0.037766 -0.100824 196 C 11 S -0.019142 0.240968 0.084316 -0.104990 -0.025764 197 C 11 X 0.003831 0.074886 -0.086676 0.102790 0.025811 198 C 11 Y 0.006337 -0.114695 -0.046969 0.065132 0.018386 199 C 11 Z 0.204371 0.016171 -0.000424 0.148776 -0.399012 200 C 11 S 0.036974 -0.501573 0.064046 0.244716 0.350441 201 C 11 X -0.004309 0.234509 0.949853 0.534212 0.127600 202 C 11 Y -0.020100 0.075445 -0.751028 -0.402600 -0.285033 203 C 11 Z -0.265959 -0.021887 -0.002201 -0.241189 0.639225 204 C 11 XX -0.002705 0.043143 0.039827 0.003344 0.001131 205 C 11 YY -0.003456 0.047213 0.007954 -0.036883 -0.013259 206 C 11 ZZ -0.002968 0.030560 0.005827 -0.012406 -0.003006 207 C 11 XY 0.001044 0.000338 -0.006611 0.016911 0.005003 208 C 11 XZ 0.008040 0.000586 -0.000003 0.001408 -0.002034 209 C 11 YZ -0.000624 -0.000106 0.000173 0.000323 -0.000029 210 C 12 S 0.000152 0.008740 0.014726 -0.011299 -0.005094 211 C 12 S 0.000590 0.000820 0.020817 -0.016538 -0.007148 212 C 12 X -0.003457 0.021685 -0.048795 -0.055670 -0.030238 213 C 12 Y -0.002194 0.032020 -0.031568 0.009090 0.002675 214 C 12 Z -0.027679 -0.002039 0.001095 -0.008786 0.021408 215 C 12 S 0.006004 -0.308063 -0.156863 0.151517 0.075467 216 C 12 X -0.007218 0.035908 -0.081699 -0.157169 -0.081189 217 C 12 Y -0.005642 0.076184 -0.109756 0.049723 0.017721 218 C 12 Z -0.103299 -0.006796 0.003968 -0.032719 0.079265 219 C 12 S -0.069113 1.860102 0.338154 -1.353080 -0.664873 220 C 12 X 0.050161 -0.415225 0.542721 0.819217 0.398269 221 C 12 Y 0.030766 -0.253731 0.625285 -0.381703 -0.149045 222 C 12 Z 0.088213 -0.001812 0.002459 0.109498 -0.241019 223 C 12 XX 0.001487 -0.083736 -0.037893 0.013773 0.008173 224 C 12 YY 0.003312 -0.107148 0.003876 -0.004440 0.000981 225 C 12 ZZ 0.000885 -0.033256 -0.017543 0.027888 0.013295 226 C 12 XY 0.001844 -0.028978 0.013150 0.011833 0.007090 227 C 12 XZ -0.004860 -0.001408 -0.000168 0.004702 -0.009873 228 C 12 YZ -0.001168 -0.000322 0.000501 -0.002491 0.005871 229 C 13 S 0.001262 -0.008412 0.014852 0.011785 0.003611 230 C 13 S 0.000799 -0.000535 0.020930 0.017144 0.005334 231 C 13 X -0.002713 0.023223 0.048503 -0.061175 -0.014538 232 C 13 Y -0.001808 0.031919 0.031589 0.008144 0.005190 233 C 13 Z -0.027178 -0.002198 0.001981 0.007625 -0.022305 234 C 13 S -0.032765 0.301734 -0.159497 -0.161134 -0.044691 235 C 13 X -0.005013 0.039791 0.081095 -0.171186 -0.040544 236 C 13 Y -0.005321 0.075540 0.110251 0.048106 0.020667 237 C 13 Z -0.101366 -0.007452 0.004935 0.028647 -0.082550 238 C 13 S 0.200129 -1.843131 0.350189 1.499956 0.173727 239 C 13 X 0.047249 -0.420920 -0.538848 0.888039 0.177409 240 C 13 Y -0.001789 -0.251765 -0.621387 -0.418021 -0.004891 241 C 13 Z 0.085001 -0.004874 -0.005023 -0.082662 0.252706 242 C 13 XX -0.007828 0.082106 -0.038514 -0.014626 -0.005309 243 C 13 YY -0.009692 0.105184 0.003093 0.003436 0.001496 244 C 13 ZZ -0.003914 0.032590 -0.017770 -0.029738 -0.007113 245 C 13 XY -0.001865 0.029116 0.012846 -0.012680 -0.004276 246 C 13 XZ 0.004883 0.000875 -0.000016 0.003543 -0.010404 247 C 13 YZ 0.001171 -0.000455 0.001280 -0.001862 0.005911 248 C 14 S 0.000132 0.008354 0.028613 -0.005537 -0.001949 249 C 14 S 0.000004 0.021093 0.045403 -0.000378 0.000731 250 C 14 X -0.001043 0.016539 -0.047351 0.036127 0.016249 251 C 14 Y -0.000545 -0.014034 -0.007045 -0.008340 -0.004870 252 C 14 Z -0.074784 -0.003012 0.001629 0.013483 -0.032549 253 C 14 S -0.004790 0.117303 -0.173011 0.213938 0.094749 254 C 14 X 0.000406 0.043271 -0.029654 0.119278 0.055770 255 C 14 Y 0.000734 -0.114849 -0.042175 -0.069907 -0.035251 256 C 14 Z -0.285871 -0.011690 0.007465 0.049128 -0.120267 257 C 14 S 0.013680 -1.566400 -1.264639 -0.596979 -0.291526 258 C 14 X -0.072447 0.527368 -1.591907 -0.139734 -0.103856 259 C 14 Y 0.005926 0.216279 0.249954 -0.038278 -0.000845 260 C 14 Z 0.296713 0.013168 -0.015086 -0.066964 0.177993 261 C 14 XX -0.001724 0.065226 0.005259 0.070651 0.031875 262 C 14 YY -0.000945 0.033205 -0.021519 0.045872 0.020861 263 C 14 ZZ -0.000605 0.015530 -0.017359 0.021293 0.009421 264 C 14 XY -0.000782 0.007339 -0.015202 0.014964 0.006518 265 C 14 XZ -0.013070 -0.000388 0.000790 0.005921 -0.014151 266 C 14 YZ 0.009677 0.000339 -0.000562 0.000024 0.000706 267 C 15 S 0.000232 -0.008025 0.028748 0.005582 0.000655 268 C 15 S 0.000764 -0.020457 0.045671 0.000279 -0.002251 269 C 15 X -0.001283 0.015156 0.047223 0.037829 0.011733 270 C 15 Y 0.000748 -0.013804 0.006931 -0.008542 -0.003666 271 C 15 Z -0.074282 -0.003085 -0.000502 -0.011823 0.032821 272 C 15 S 0.008309 -0.116634 -0.172679 -0.217282 -0.077843 273 C 15 X 0.001490 0.039891 0.029626 0.126434 0.035871 274 C 15 Y 0.006289 -0.112482 0.042905 -0.072398 -0.027738 275 C 15 Z -0.283900 -0.011083 -0.003287 -0.042882 0.121238 276 C 15 S -0.140139 1.548306 -1.283762 0.543013 0.530284 277 C 15 X -0.077196 0.511102 1.583340 -0.170727 -0.022983 278 C 15 Y -0.053950 0.211543 -0.253964 -0.081776 0.172790 279 C 15 Z 0.295356 0.010204 0.028492 0.060800 -0.178893 280 C 15 XX 0.001615 -0.064561 0.005663 -0.072476 -0.025636 281 C 15 YY 0.002816 -0.032547 -0.021283 -0.046658 -0.017981 282 C 15 ZZ 0.002025 -0.015471 -0.017294 -0.021115 -0.009415 283 C 15 XY 0.000875 -0.007156 -0.015144 -0.015078 -0.006146 284 C 15 XZ 0.013095 -0.000148 0.000243 0.004236 -0.014838 285 C 15 YZ -0.009612 0.000206 -0.000290 -0.000171 0.000666 286 C 16 S -0.000821 0.016338 0.006209 -0.016511 -0.008178 287 C 16 S -0.001605 0.022392 -0.002120 -0.025650 -0.013008 288 C 16 X -0.000600 0.057901 0.015648 0.013849 0.006755 289 C 16 Y -0.001940 0.038209 -0.045831 0.033911 0.012148 290 C 16 Z -0.061824 -0.001917 0.001104 0.023784 -0.056095 291 C 16 S -0.000413 -0.193776 -0.279846 0.100946 0.044630 292 C 16 X 0.005145 0.116814 0.130897 0.064088 0.036486 293 C 16 Y -0.003118 0.032730 -0.135260 0.067053 0.023285 294 C 16 Z -0.241092 -0.009667 0.006683 0.092108 -0.217283 295 C 16 S 0.014572 0.327563 0.491960 0.691554 0.313649 296 C 16 X -0.008130 0.230895 0.271024 -0.265806 -0.119930 297 C 16 Y 0.017289 0.286769 0.672839 0.250437 0.108602 298 C 16 Z 0.231905 0.015247 -0.003646 -0.138106 0.324783 299 C 16 XX -0.001544 -0.020151 -0.063929 0.010090 0.002986 300 C 16 YY -0.002648 -0.032981 -0.108476 0.005010 -0.000350 301 C 16 ZZ 0.000492 -0.022563 -0.021568 0.010121 0.005313 302 C 16 XY -0.001139 0.023737 -0.018723 0.010542 0.003875 303 C 16 XZ 0.009067 0.000652 -0.001010 -0.004464 0.010932 304 C 16 YZ -0.007738 0.000165 0.000039 0.005672 -0.014271 305 C 17 S 0.001340 -0.016225 0.006338 0.017409 0.004779 306 C 17 S 0.001870 -0.022389 -0.001959 0.027318 0.007019 307 C 17 X -0.002176 0.056997 -0.015988 0.015302 0.002775 308 C 17 Y -0.003913 0.038424 0.045789 0.034309 0.009768 309 C 17 Z -0.061667 -0.002917 -0.002233 -0.021816 0.057064 310 C 17 S -0.013539 0.189312 -0.281645 -0.100328 -0.040022 311 C 17 X -0.002296 0.113872 -0.131977 0.072125 0.015130 312 C 17 Y -0.004719 0.033522 0.135679 0.068858 0.015940 313 C 17 Z -0.240550 -0.013172 -0.006561 -0.084559 0.221238 314 C 17 S -0.020555 -0.323723 0.505022 -0.778259 0.006495 315 C 17 X -0.054458 0.229107 -0.268172 -0.318302 0.074666 316 C 17 Y -0.011943 0.286880 -0.678755 0.262557 0.048125 317 C 17 Z 0.232092 0.020627 -0.008443 0.130366 -0.329366 318 C 17 XX -0.000569 0.019367 -0.064188 -0.008699 -0.006184 319 C 17 YY -0.003482 0.031353 -0.108768 -0.003443 -0.002945 320 C 17 ZZ -0.001109 0.022159 -0.021780 -0.010048 -0.005150 321 C 17 XY 0.001860 -0.023663 -0.018586 -0.010443 -0.003761 322 C 17 XZ -0.009130 -0.000492 -0.000217 -0.004186 0.011272 323 C 17 YZ 0.007778 0.000216 -0.000735 0.005170 -0.014529 324 C 18 S 0.000604 -0.008402 0.004030 -0.010076 -0.004471 325 C 18 S 0.000659 -0.010806 -0.004795 -0.008491 -0.003995 326 C 18 X 0.001260 -0.048803 -0.041618 -0.044979 -0.020330 327 C 18 Y 0.001926 0.012119 0.071461 0.012800 0.007844 328 C 18 Z -0.077944 -0.004408 0.002322 0.019493 -0.048523 329 C 18 S -0.010692 0.111413 -0.269687 0.232304 0.097736 330 C 18 X 0.005935 -0.119593 -0.031836 -0.111366 -0.048400 331 C 18 Y 0.004838 0.012395 0.195346 0.014091 0.013177 332 C 18 Z -0.313171 -0.016669 0.009820 0.085153 -0.209244 333 C 18 S 0.054599 -0.408184 1.919759 -0.798879 -0.295503 334 C 18 X -0.045081 -0.120116 -1.257939 -0.171957 -0.106398 335 C 18 Y 0.020249 -0.090592 0.410018 0.286190 0.115699 336 C 18 Z 0.322786 0.014822 -0.018933 -0.091857 0.209666 337 C 18 XX -0.002834 0.017108 -0.099094 0.049153 0.019800 338 C 18 YY -0.001681 0.022945 -0.054238 0.059480 0.025246 339 C 18 ZZ -0.001190 0.013508 -0.028528 0.023491 0.009761 340 C 18 XY -0.000210 -0.002025 0.019165 -0.024365 -0.011276 341 C 18 XZ 0.015382 0.000801 -0.001238 -0.004971 0.013169 342 C 18 YZ 0.013383 0.000401 -0.000017 -0.009032 0.021195 343 C 19 S 0.000094 0.008463 0.004018 0.010017 0.004961 344 C 19 S 0.000437 0.010929 -0.004811 0.008257 0.005482 345 C 19 X 0.002336 -0.047882 0.041822 -0.046589 -0.015190 346 C 19 Y -0.000444 0.011692 -0.071447 0.013729 0.005778 347 C 19 Z -0.077536 -0.005142 0.001265 -0.018356 0.049005 348 C 19 S 0.004690 -0.111114 -0.269507 -0.235864 -0.081884 349 C 19 X 0.009854 -0.116199 0.032311 -0.113666 -0.039486 350 C 19 Y 0.003157 0.011336 -0.194968 0.016772 0.008959 351 C 19 Z -0.311660 -0.019562 0.000257 -0.079831 0.211743 352 C 19 S -0.030708 0.396003 1.911866 0.850471 0.041085 353 C 19 X 0.009720 -0.127471 1.260289 -0.171011 -0.137670 354 C 19 Y 0.039624 -0.080260 -0.414808 0.324069 -0.043276 355 C 19 Z 0.321429 0.021644 0.025402 0.082159 -0.217236 356 C 19 XX 0.002635 -0.016931 -0.099135 -0.049590 -0.016818 357 C 19 YY 0.002225 -0.022702 -0.054203 -0.060613 -0.020074 358 C 19 ZZ -0.000416 -0.013548 -0.028450 -0.024183 -0.006787 359 C 19 XY -0.001060 0.001955 0.019178 0.024972 0.009141 360 C 19 XZ -0.015337 -0.000458 -0.001645 -0.005411 0.013094 361 C 19 YZ -0.013460 -0.000465 -0.000985 -0.008350 0.021753 362 H 20 S -0.001475 0.034940 0.000734 -0.020120 -0.007508 363 H 20 S -0.029276 0.413110 -0.075242 -0.424505 -0.176427 364 H 20 S 0.011178 -0.186458 0.046006 0.066261 0.020704 365 H 20 X -0.000083 -0.012638 -0.020514 -0.007640 -0.002814 366 H 20 Y 0.000939 -0.010610 -0.005259 0.001724 0.000677 367 H 20 Z -0.003054 -0.000362 0.000404 -0.001912 0.006293 368 H 21 S 0.002042 -0.034302 0.001177 0.019849 0.007662 369 H 21 S 0.030041 -0.407580 -0.068744 0.422573 0.177952 370 H 21 S -0.002937 0.184567 0.044071 -0.060599 -0.038145 371 H 21 X 0.000203 -0.012276 0.020439 -0.007398 -0.003721 372 H 21 Y 0.000488 -0.010436 0.005311 0.001283 0.002027 373 H 21 Z -0.003146 -0.000226 -0.000517 0.002794 -0.006031 374 CL22 S 0.000033 -0.000874 0.002099 -0.002363 -0.000973 375 CL22 S 0.000103 -0.002591 0.006498 -0.007191 -0.002961 376 CL22 S -0.000287 0.006227 -0.018516 0.019247 0.007935 377 CL22 S -0.000047 0.007251 -0.000559 0.008327 0.003360 378 CL22 S 0.000209 -0.008102 0.078649 -0.087800 -0.037313 379 CL22 S 0.009942 -0.244107 -0.065180 0.026537 0.018737 380 CL22 X -0.002725 0.054291 -0.014875 -0.007354 -0.004497 381 CL22 Y -0.001050 0.007697 -0.027941 0.007769 0.002011 382 CL22 Z -0.015336 -0.000356 0.000921 -0.004899 0.013036 383 CL22 X -0.000243 0.005415 -0.000109 -0.001181 -0.000626 384 CL22 Y -0.000017 -0.001079 -0.003029 0.001360 0.000527 385 CL22 Z -0.001011 -0.000020 0.000050 -0.000237 0.000662 386 CL22 X 0.001951 -0.042552 0.002766 0.008338 0.004561 387 CL22 Y 0.000093 0.007908 0.020794 -0.009125 -0.003536 388 CL22 Z 0.008062 0.000162 -0.000414 0.001999 -0.005565 389 CL22 X 0.013017 -0.238122 0.105138 0.033998 0.021151 390 CL22 Y 0.010131 -0.143135 0.161544 -0.046299 -0.009340 391 CL22 Z 0.093229 0.002330 -0.006015 0.033809 -0.088279 392 CL22 X -0.025662 0.407557 -0.214714 -0.141941 -0.079646 393 CL22 Y -0.007716 0.008269 -0.238371 0.019693 -0.000737 394 CL22 Z -0.154809 -0.004228 0.009396 -0.072515 0.179956 395 CL22 XX 0.001030 -0.032720 0.012721 -0.018462 -0.007149 396 CL22 YY 0.001215 -0.019575 0.060307 -0.048409 -0.020279 397 CL22 ZZ -0.000846 0.038207 0.030469 -0.019136 -0.008438 398 CL22 XY 0.000286 0.013527 -0.010312 0.050552 0.022768 399 CL22 XZ 0.004277 -0.000683 0.000308 -0.010462 0.026248 400 CL22 YZ 0.010999 -0.000100 -0.000709 0.007236 -0.015511 401 CL23 S -0.000131 0.000831 0.002116 0.002429 0.000748 402 CL23 S -0.000391 0.002461 0.006550 0.007388 0.002285 403 CL23 S 0.000984 -0.005902 -0.018659 -0.019744 -0.006201 404 CL23 S 0.000817 -0.006964 -0.000586 -0.008736 -0.002087 405 CL23 S -0.003179 0.006801 0.079502 0.089850 0.030732 406 CL23 S -0.012163 0.241447 -0.068603 -0.021094 -0.042935 407 CL23 X -0.003764 0.054135 0.014336 -0.008410 -0.000939 408 CL23 Y -0.000528 0.008158 0.027829 0.007808 0.001793 409 CL23 Z -0.015103 0.000129 0.000837 0.004856 -0.013046 410 CL23 X -0.000384 0.005374 0.000055 -0.001251 -0.000389 411 CL23 Y 0.000037 -0.001036 0.003048 0.001373 0.000520 412 CL23 Z -0.000996 -0.000007 0.000078 0.000256 -0.000660 413 CL23 X 0.003014 -0.042243 -0.002342 0.008893 0.002725 414 CL23 Y -0.000271 0.007577 -0.020923 -0.009194 -0.003607 415 CL23 Z 0.007947 0.000042 -0.000617 -0.002145 0.005547 416 CL23 X 0.015826 -0.238800 -0.102667 0.040953 -0.002732 417 CL23 Y 0.008820 -0.144647 -0.159789 -0.047025 -0.003772 418 CL23 Z 0.091774 -0.001391 -0.004042 -0.032458 0.088556 419 CL23 X -0.027696 0.409816 0.210359 -0.159290 -0.024743 420 CL23 Y 0.001630 0.013785 0.237655 0.015419 0.011349 421 CL23 Z -0.151991 0.001325 0.005137 0.064598 -0.182826 422 CL23 XX -0.003198 0.031961 0.012636 0.019445 0.004107 423 CL23 YY -0.002290 0.018803 0.060619 0.048845 0.017636 424 CL23 ZZ 0.002174 -0.037738 0.030991 0.019268 0.008316 425 CL23 XY 0.001239 -0.012390 -0.010560 -0.053188 -0.014451 426 CL23 XZ -0.004428 -0.000123 0.000484 -0.010433 0.026334 427 CL23 YZ -0.010814 0.000758 -0.000858 0.004763 -0.016316 428 H 24 S 0.000125 0.034624 0.050835 0.002764 0.003239 429 H 24 S -0.011109 0.510557 0.315888 0.217181 0.106928 430 H 24 S -0.012728 -0.063937 -0.483927 -0.024391 -0.025857 431 H 24 X 0.000081 -0.000460 0.003091 -0.005981 -0.002581 432 H 24 Y 0.000517 -0.011062 -0.001880 -0.007467 -0.003074 433 H 24 Z -0.000145 0.000037 -0.000090 0.000237 -0.000259 434 H 25 S 0.001927 -0.033185 0.051058 -0.003388 -0.003305 435 H 25 S 0.022931 -0.495742 0.320274 -0.230444 -0.076230 436 H 25 S -0.007714 0.059309 -0.484926 0.021084 0.057520 437 H 25 X 0.000100 -0.000528 -0.003186 -0.005846 -0.002785 438 H 25 Y 0.000358 -0.010932 0.002006 -0.007776 -0.002025 439 H 25 Z -0.000104 -0.000388 -0.000205 -0.000415 0.000122 440 H 26 S -0.001078 -0.005777 -0.010855 -0.042350 -0.020746 441 H 26 S -0.015294 -0.131446 -0.379130 -0.323479 -0.168326 442 H 26 S 0.017797 -0.245837 0.052990 0.268104 0.132758 443 H 26 X 0.000588 -0.003837 0.010331 0.002702 0.001708 444 H 26 Y -0.000270 -0.000667 -0.000922 -0.006078 -0.002989 445 H 26 Z -0.001574 -0.000022 0.000169 -0.000532 0.001847 446 H 27 S 0.000279 0.005039 -0.010877 0.044857 0.012362 447 H 27 S -0.012701 0.122848 -0.379611 0.339870 0.121359 448 H 27 S -0.023935 0.246391 0.051779 -0.290042 -0.047295 449 H 27 X -0.000291 -0.003826 -0.010322 0.002563 0.002510 450 H 27 Y 0.000283 -0.000556 0.001017 -0.006557 -0.001688 451 H 27 Z -0.001557 -0.000177 -0.001093 0.000900 -0.001798 452 H 28 S 0.000109 -0.001392 -0.013478 -