Date: 2016-03-20 00:30:35 Running on: compute-0-0 Temporary directory: /chemtemp/CRY_7338 Executable: /share/apps/chem/crystal/c14/bin/v1_0_3d/Pcrystal Output: /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.o Input data F6NOU_v2_fq.d12 NOUF6 CRYSTAL 0 0 0 199 10.01135987 5 292 1.209111378465E-03 1.209111378465E-03 1.209111378465E-03 9 -6.121021895979E-02 1.179419035769E-01 1.609502150548E-01 9 5.724366665691E-02 -1.106081451140E-01 -1.608246842645E-01 7 -2.204036185015E-01 2.795963814985E-01 2.204036185015E-01 8 -2.815593799072E-01 2.184406200928E-01 2.815593799072E-01 FREQCALC RESTART NUMDERIV 2 INTENS IRREA INTRAMAN RAMANREA IRSPEC DAMPFAC 16 ENDIRSPEC RAMSPEC DAMPFAC 16 VOIGT 0.5 ENDRAMSPEC ENDFREQ END 7 5 0 0 5 2.0 1.0 1712.8415853 -0.53934125305E-02 257.64812677 -0.40221581118E-01 58.458245853 -0.17931144990 16.198367905 -0.46376317823 5.0052600809 -0.44171422662 0 0 1 2.0 1.0 0.67389327293 1.00000000000 0 1 1 0.0 1.0 0.25000000000 1.0 1.0 0 2 3 3.0 1.0 14.386574741 -0.40072398852E-01 3.1228942781 -0.21807045028 0.88691802312 -0.51294466049 0 3 1 0.0 1.0 1.00000000000 1.00000000000 8 5 0 0 5 2.0 1.0 2266.1767785 -0.53431809926E-02 340.87010191 -0.39890039230E-01 77.363135167 -0.17853911985 21.479644940 -0.46427684959 6.6589433124 -0.44309745172 0 0 1 2.0 1.0 0.84197953374 1.00000000000 0 1 1 0.0 1.0 0.28000000000 1.0 1.0 0 2 3 4.0 1.0 17.808254450 0.43394573193E-01 3.8854243945 0.23094120765 1.0579384045 0.51375311064 0 3 1 0.0 1.0 1.2000000000 1.00000000000 9 5 0 0 5 2.0 1.0 2894.8325990 -0.53408255515E-02 435.41939120 -0.39904258866E-01 98.843328866 -0.17912768038 27.485198001 -0.46758090825 8.5405498171 -0.44653131020 0 0 1 2.0 1.0 1.0884995861 1.00000000000 0 1 1 0.0 1.0 0.35000000000 1.0 1.0 0 2 3 6.0 1.0 22.736269492 -0.45212874436E-01 4.9973682193 -0.23754317067 1.3537773703 -0.51287353587 0 3 1 0.0 1.0 1.4000000000 1.00000000000 292 23 INPUT 32 0 1 1 1 1 1 16.41403869 536.51662778 0 9.06055606 169.54492465 0 8.83183198 142.61559837 0 7.01851629 60.39307602 0 12.80408844 -60.12998958 0 0 0 3 2.0 1.0 12098.082000 0.10200000000E-03 1833.7573000 0.77100000000E-03 351.68632000 0.29690000000E-02 0 0 1 2.0 1.0 104.31426000 1.0000000000 0 0 3 0.0 1.0 60.905822000 0.49868000000E-01 35.515086000 -0.24531300000 20.891227000 0.72384700000 0 0 1 0.0 1.0 10.184647000 1.0000000000 0 0 1 0.0 1.0 2.8518510000 1.0000000000 0 0 1 0.0 1.0 1.5316160000 1.0000000000 0 0 1 0.0 1.0 0.61620300000 1.0000000000 0 0 1 0.0 1.0 0.27949400000 1.0000000000 0 1 1 0.0 1.0 0.11 1.0 1.0 0 2 5 6.0 1.0 2906.8451000 0.88000000000E-04 694.40053000 0.73200000000E-03 224.63479000 0.34140000000E-02 80.520526000 0.11099000000E-01 24.080211000 0.25216000000E-01 0 2 1 6.0 1.0 14.077580000 1.0000000000 0 2 1 0.0 1.0 8.2658460000 1.0000000000 0 2 1 0.0 1.0 3.4236070000 1.0000000000 0 2 1 0.0 1.0 1.7084170000 1.0000000000 0 2 1 0.0 1.0 0.65504600000 1.0000000000 0 2 1 0.0 1.0 0.28375500000 1.0000000000 0 3 6 10.0 1.0 449.01953000 0.50000000000E-04 156.35695000 0.32200000000E-03 60.242439000 0.17770000000E-02 17.772317000 0.25385000000E-01 10.454304000 -0.89378000000E-01 3.5834330000 0.44479900000 0 3 1 0.0 1.0 1.7637240000 1.0000000000 0 3 1 0.0 1.0 0.78403000000 1.0000000000 0 3 1 0.0 1.0 0.27612700000 1.0000000000 0 4 5 0.0 1.0 105.28793000 0.22800000000E-03 35.101181000 0.23080000000E-02 14.564138000 0.92530000000E-02 4.6518850000 0.13694900000 2.2559730000 0.33980100000 0 4 1 0.0 1.0 1.0102740000 1.0000000000 0 4 1 0.0 1.0 0.41168000000 1.0000000000 99 0 ENDBAS DFT PBE0 SPIN END SHRINK 4 4 TOLINTEG 8 8 8 8 16 TOLDEE 9 MAXCYCLE 60 FMIXING 80 BROYDEN 0.01 50 4 NOSHIFT EXCHSIZE 30000000 BIPOSIZE 30000000 SPINLOCK 4 15 GUESSP END INTCPHF FMIXING 60 BROYDEN 0.01 50 4 FMIXING2 60 BROYDEN2 0.01 50 8 ENDCreating temporary directory /chemtemp/CRY_7338 on node compute-0-0.local SCF wavefunction F6NOU_v2_fq.w is available as /chemtemp/CRY_7338/fort.20 FREQCALC RESTART data F6NOU_v2_fq.freqinfo is available as /chemtemp/CRY_7338/FREQINFO.DAT Additional FREQCALC RESTART data F6NOU_v2_fq.f13 is available as /chemtemp/CRY_7338/fort.13 Born charges F6NOU_v2_fq.born is available as /chemtemp/CRY_7338/BORN.DAT FREQCALC INTCPHF IRREA data F6NOU_v2_fq.tensir is available as /chemtemp/CRY_7338/TENS_IR.DAT FREQCALC INTRAMAN RAMANREA data F6NOU_v2_fq.tensraman is available as /chemtemp/CRY_7338/TENS_RAMAN.DAT CPHF RESTART data F6NOU_v2_fq.cphf is available as /chemtemp/CRY_7338/fort.32 Preparing temporary directory /chemtemp/CRY_7338 on node compute-0-1.local sending incremental file list BORN.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.born FREQINFO.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.freqinfo INPUT Pcrystal TENS_IR.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensir TENS_RAMAN.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensraman fort.13 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.f13 fort.20 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.w fort.32 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.cphf jsub_machines sent 34014626 bytes received 90 bytes 68029432.00 bytes/sec total size is 34010117 speedup is 1.00 Preparing temporary directory /chemtemp/CRY_7338 on node compute-0-2.local sending incremental file list ./ BORN.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.born FREQINFO.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.freqinfo INPUT Pcrystal TENS_IR.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensir TENS_RAMAN.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensraman fort.13 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.f13 fort.20 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.w fort.32 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.cphf jsub_machines sent 34014629 bytes received 93 bytes 68029444.00 bytes/sec total size is 34010117 speedup is 1.00 Preparing temporary directory /chemtemp/CRY_7338 on node compute-0-3.local sending incremental file list ./ BORN.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.born FREQINFO.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.freqinfo INPUT Pcrystal TENS_IR.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensir TENS_RAMAN.DAT -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensraman fort.13 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.f13 fort.20 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.w fort.32 -> /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.cphf jsub_machines sent 34014629 bytes received 93 bytes 22676481.33 bytes/sec total size is 34010117 speedup is 1.00 48 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL14 * * public : 1.0.2 - Feb 23rd, 2013 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(2,6), I. J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8) * * * * CONTRIBUTIONS TO THE CURRENT RELEASE HAVE BEEN GIVEN BY * * * * L. MASCHIO(1,11), S. CASASSA(1,11), A. ERBA(1,11), M. FERRABONE(1,11), * * M. DE LA PIERRE(1,11), M. FERRERO(1,11), V. LACIVITA(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * M. RERAT(14), B. KIRTMAN(15), R. DEMICHELIS(1,16) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * http://www.crystal.unito.it * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) * * http://www.stfc.ac.uk/CSE/randd/cmg/CRYSTAL/25806.aspx * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET ULM - ULM (GERMANY); (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) NAG - OXFORD (UK); (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF STOCKHOLM - STOCKHOLM (SWEDEN) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * * * ******************************************************************************** EEEEEEEEEE STARTING DATE 20 03 2016 TIME 00:30:37.5 NOUF6 CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : CUBIC CRYSTAL CLASS (GROTH - 1921) : CUBIC TETRAHEDRAL-PENTAGONALDODECAHED SPACE GROUP (NONCENTROSYMMETRIC) : I 21 3 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 10.01136 10.01136 10.01136 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 5 INPUT COORDINATES ATOM AT. N. COORDINATES 1 292 1.209111378465E-03 1.209111378465E-03 1.209111378465E-03 2 9 -6.121021895979E-02 1.179419035769E-01 1.609502150548E-01 3 9 5.724366665691E-02 -1.106081451140E-01 -1.608246842645E-01 4 7 -2.204036185015E-01 2.795963814985E-01 2.204036185015E-01 5 8 -2.815593799072E-01 2.184406200928E-01 2.815593799072E-01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 8.67009 8.67009 8.67009 109.47122 109.47122 109.47122 501.705917 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 292 U 2.41822275693E-03 2.41822275693E-03 2.41822275693E-03 2 1 2 292 U -5.00000000000E-01 0.00000000000E+00 4.97581777243E-01 3 1 3 292 U 4.97581777243E-01 -5.00000000000E-01 0.00000000000E+00 4 1 4 292 U 0.00000000000E+00 4.97581777243E-01 -5.00000000000E-01 5 2 1 9 F 2.78892118632E-01 9.97399960950E-02 5.67316846171E-02 6 2 2 9 F -4.56991688522E-01 2.22160434015E-01 4.43268315383E-01 7 2 3 9 F 2.21107881368E-01 2.77839565985E-01 -1.79152122537E-01 8 2 4 9 F -4.30083114779E-02 4.00260003905E-01 -3.20847877463E-01 9 2 5 9 F 5.67316846171E-02 2.78892118632E-01 9.97399960950E-02 10 2 6 9 F 9.97399960950E-02 5.67316846171E-02 2.78892118632E-01 11 2 7 9 F -3.20847877463E-01 -4.30083114779E-02 4.00260003905E-01 12 2 8 9 F 2.22160434015E-01 4.43268315383E-01 -4.56991688522E-01 13 2 9 9 F 4.43268315383E-01 -4.56991688522E-01 2.22160434015E-01 14 2 10 9 F 2.77839565985E-01 -1.79152122537E-01 2.21107881368E-01 15 2 11 9 F -1.79152122537E-01 2.21107881368E-01 2.77839565985E-01 16 2 12 9 F 4.00260003905E-01 -3.20847877463E-01 -4.30083114779E-02 17 3 1 9 F -2.71432829378E-01 -1.03581017608E-01 -5.33644784571E-02 18 3 2 9 F 4.49783460849E-01 -2.18068350921E-01 -4.46635521543E-01 19 3 3 9 F -2.28567170622E-01 -2.81931649079E-01 1.67851811771E-01 20 3 4 9 F 5.02165391505E-02 -3.96418982392E-01 3.32148188229E-01 21 3 5 9 F -5.33644784571E-02 -2.71432829378E-01 -1.03581017608E-01 22 3 6 9 F -1.03581017608E-01 -5.33644784571E-02 -2.71432829378E-01 23 3 7 9 F 3.32148188229E-01 5.02165391505E-02 -3.96418982392E-01 24 3 8 9 F -2.18068350921E-01 -4.46635521543E-01 4.49783460849E-01 25 3 9 9 F -4.46635521543E-01 4.49783460849E-01 -2.18068350921E-01 26 3 10 9 F -2.81931649079E-01 1.67851811771E-01 -2.28567170622E-01 27 3 11 9 F 1.67851811771E-01 -2.28567170622E-01 -2.81931649079E-01 28 3 12 9 F -3.96418982392E-01 3.32148188229E-01 5.02165391505E-02 29 4 1 7 N -5.00000000000E-01 0.00000000000E+00 5.91927629970E-02 30 4 2 7 N 4.40807237003E-01 4.40807237003E-01 4.40807237003E-01 31 4 3 7 N -5.55111512313E-17 5.91927629970E-02 5.00000000000E-01 32 4 4 7 N 5.91927629970E-02 -5.00000000000E-01 0.00000000000E+00 33 5 1 8 O -5.00000000000E-01 0.00000000000E+00 -6.31187598144E-02 34 5 2 8 O -4.36881240186E-01 -4.36881240186E-01 -4.36881240186E-01 35 5 3 8 O 2.77555756156E-17 -6.31187598144E-02 5.00000000000E-01 36 5 4 8 O -6.31187598144E-02 -5.00000000000E-01 0.00000000000E+00 NUMBER OF SYMMETRY OPERATORS : 12 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** FREQUENCY CALCULATION RESTART(DATA FROM FREQINFO.DAT) INFORMATION **** INPFREQ **** NUMERICAL DERIVATIVE OF GRADIENT OPTION 2 INFORMATION **** IRSPEC **** IR SPECTRA CALCULATION REQUESTED INFORMATION **** RAMSPEC **** RAMAN SPECTRA CALCULATION REQUESTED INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 122 RMAX 178.47893 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 6/0 VOLUME= 501.705917 - DENSITY 5.058 g/cm^3 A B C ALPHA BETA GAMMA 8.67009197 8.67009197 8.67009197 109.471221 109.471221 109.471221 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 5 - ATOMS IN THE UNIT CELL: 36 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 292 U 2.418222756930E-03 2.418222756930E-03 2.418222756930E-03 2 F 292 U -5.000000000000E-01 0.000000000000E+00 4.975817772431E-01 3 F 292 U 4.975817772431E-01 -5.000000000000E-01 0.000000000000E+00 4 F 292 U 0.000000000000E+00 4.975817772431E-01 -5.000000000000E-01 5 T 9 F 2.788921186317E-01 9.973999609501E-02 5.673168461711E-02 6 F 9 F -4.569916885221E-01 2.221604340146E-01 4.432683153829E-01 7 F 9 F 2.211078813683E-01 2.778395659854E-01 -1.791521225367E-01 8 F 9 F -4.300831147790E-02 4.002600039050E-01 -3.208478774633E-01 9 F 9 F 5.673168461711E-02 2.788921186317E-01 9.973999609501E-02 10 F 9 F 9.973999609501E-02 5.673168461711E-02 2.788921186317E-01 11 F 9 F -3.208478774633E-01 -4.300831147790E-02 4.002600039050E-01 12 F 9 F 2.221604340146E-01 4.432683153829E-01 -4.569916885221E-01 13 F 9 F 4.432683153829E-01 -4.569916885221E-01 2.221604340146E-01 14 F 9 F 2.778395659854E-01 -1.791521225367E-01 2.211078813683E-01 15 F 9 F -1.791521225367E-01 2.211078813683E-01 2.778395659854E-01 16 F 9 F 4.002600039050E-01 -3.208478774633E-01 -4.300831147790E-02 17 T 9 F -2.714328293785E-01 -1.035810176076E-01 -5.336447845709E-02 18 F 9 F 4.497834608495E-01 -2.180683509214E-01 -4.466355215429E-01 19 F 9 F -2.285671706215E-01 -2.819316490786E-01 1.678518117709E-01 20 F 9 F 5.021653915050E-02 -3.964189823924E-01 3.321481882291E-01 21 F 9 F -5.336447845709E-02 -2.714328293785E-01 -1.035810176076E-01 22 F 9 F -1.035810176076E-01 -5.336447845709E-02 -2.714328293785E-01 23 F 9 F 3.321481882291E-01 5.021653915050E-02 -3.964189823924E-01 24 F 9 F -2.180683509214E-01 -4.466355215429E-01 4.497834608495E-01 25 F 9 F -4.466355215429E-01 4.497834608495E-01 -2.180683509214E-01 26 F 9 F -2.819316490786E-01 1.678518117709E-01 -2.285671706215E-01 27 F 9 F 1.678518117709E-01 -2.285671706215E-01 -2.819316490786E-01 28 F 9 F -3.964189823924E-01 3.321481882291E-01 5.021653915050E-02 29 T 7 N -5.000000000000E-01 0.000000000000E+00 5.919276299700E-02 30 F 7 N 4.408072370030E-01 4.408072370030E-01 4.408072370030E-01 31 F 7 N 5.551115123126E-17 5.919276299700E-02 -5.000000000000E-01 32 F 7 N 5.919276299700E-02 -5.000000000000E-01 -1.110223024625E-16 33 T 8 O -5.000000000000E-01 0.000000000000E+00 -6.311875981440E-02 34 F 8 O -4.368812401856E-01 -4.368812401856E-01 -4.368812401856E-01 35 F 8 O -2.220446049250E-16 -6.311875981440E-02 -5.000000000000E-01 36 F 8 O -6.311875981440E-02 -5.000000000000E-01 1.110223024625E-16 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL 0.0000 1.0000 1.0000 1.0000 0.0000 1.0000 1.0000 1.0000 0.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 1003.41183387) A B C ALPHA BETA GAMMA 10.01135987 10.01135987 10.01135987 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 292 U 1.209111378465E-03 1.209111378465E-03 1.209111378465E-03 2 F 292 U -1.209111378465E-03 4.987908886215E-01 1.209111378465E-03 3 F 292 U 1.209111378465E-03 -1.209111378465E-03 4.987908886215E-01 4 F 292 U 4.987908886215E-01 1.209111378465E-03 -1.209111378465E-03 5 T 9 F -6.121021895979E-02 1.179419035769E-01 1.609502150548E-01 6 F 9 F 6.121021895979E-02 3.820580964231E-01 1.609502150548E-01 7 F 9 F -6.121021895979E-02 -1.179419035769E-01 3.390497849452E-01 8 F 9 F -4.387897810402E-01 1.179419035769E-01 -1.609502150548E-01 9 F 9 F 1.609502150548E-01 -6.121021895979E-02 1.179419035769E-01 10 F 9 F 1.179419035769E-01 1.609502150548E-01 -6.121021895979E-02 11 F 9 F -1.609502150548E-01 -4.387897810402E-01 1.179419035769E-01 12 F 9 F 3.820580964231E-01 1.609502150548E-01 6.121021895979E-02 13 F 9 F 1.609502150548E-01 6.121021895979E-02 3.820580964231E-01 14 F 9 F -1.179419035769E-01 3.390497849452E-01 -6.121021895979E-02 15 F 9 F 3.390497849452E-01 -6.121021895979E-02 -1.179419035769E-01 16 F 9 F 1.179419035769E-01 -1.609502150548E-01 -4.387897810402E-01 17 T 9 F 5.724366665691E-02 -1.106081451140E-01 -1.608246842645E-01 18 F 9 F -5.724366665691E-02 -3.893918548860E-01 -1.608246842645E-01 19 F 9 F 5.724366665691E-02 1.106081451140E-01 -3.391753157355E-01 20 F 9 F 4.427563333431E-01 -1.106081451140E-01 1.608246842645E-01 21 F 9 F -1.608246842645E-01 5.724366665691E-02 -1.106081451140E-01 22 F 9 F -1.106081451140E-01 -1.608246842645E-01 5.724366665691E-02 23 F 9 F 1.608246842645E-01 4.427563333431E-01 -1.106081451140E-01 24 F 9 F -3.893918548860E-01 -1.608246842645E-01 -5.724366665691E-02 25 F 9 F -1.608246842645E-01 -5.724366665691E-02 -3.893918548860E-01 26 F 9 F 1.106081451140E-01 -3.391753157355E-01 5.724366665691E-02 27 F 9 F -3.391753157355E-01 5.724366665691E-02 1.106081451140E-01 28 F 9 F -1.106081451140E-01 1.608246842645E-01 4.427563333431E-01 29 T 7 N -2.204036185015E-01 2.795963814985E-01 2.204036185015E-01 30 F 7 N 2.204036185015E-01 2.204036185015E-01 2.204036185015E-01 31 F 7 N 2.795963814985E-01 2.204036185015E-01 -2.204036185015E-01 32 F 7 N 2.204036185015E-01 -2.204036185015E-01 2.795963814985E-01 33 T 8 O -2.815593799072E-01 2.184406200928E-01 2.815593799072E-01 34 F 8 O -2.184406200928E-01 -2.184406200928E-01 -2.184406200928E-01 35 F 8 O 2.184406200928E-01 2.815593799072E-01 -2.815593799072E-01 36 F 8 O 2.815593799072E-01 -2.815593799072E-01 2.184406200928E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 12 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME V INV ROTATION MATRICES TRANSLATORS 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 -1.00 0.50 0.00 0.50 3 3 -1.00 0.00 0.00 -1.00 0.00 1.00 -1.00 1.00 0.00 0.50 0.50 0.00 4 4 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.50 0.50 5 6 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 6 5 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 7 8 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 0.50 0.00 0.50 8 7 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.50 0.50 9 10 0.00 0.00 -1.00 0.00 1.00 -1.00 1.00 0.00 -1.00 0.50 0.50 0.00 10 9 -1.00 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.50 0.00 0.50 11 12 -1.00 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 1.00 0.00 0.50 0.50 12 11 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.50 0.50 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z -0.500567993500E+01 0.500567993500E+01 0.500567993500E+01 0.500567993500E+01 -0.500567993500E+01 0.500567993500E+01 0.500567993500E+01 0.500567993500E+01 -0.500567993500E+01 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 292 U 1.210484913272E-02 1.210484913272E-02 1.210484913272E-02 2 292 U -1.210484913273E-02 4.993575085867E+00 1.210484913273E-02 3 292 U 1.210484913273E-02 -1.210484913273E-02 4.993575085867E+00 4 292 U 4.993575085867E+00 1.210484913273E-02 -1.210484913273E-02 5 9 F -6.127975297280E-01 1.180758840461E+00 1.611330524067E+00 6 9 F 6.127975297280E-01 3.824921094539E+00 1.611330524067E+00 7 9 F -6.127975297280E-01 -1.180758840461E+00 3.394349410933E+00 8 9 F -4.392882405272E+00 1.180758840461E+00 -1.611330524067E+00 9 9 F 1.611330524067E+00 -6.127975297280E-01 1.180758840461E+00 10 9 F 1.180758840461E+00 1.611330524067E+00 -6.127975297280E-01 11 9 F -1.611330524067E+00 -4.392882405272E+00 1.180758840461E+00 12 9 F 3.824921094539E+00 1.611330524067E+00 6.127975297280E-01 13 9 F 1.611330524067E+00 6.127975297280E-01 3.824921094539E+00 14 9 F -1.180758840461E+00 3.394349410933E+00 -6.127975297280E-01 15 9 F 3.394349410933E+00 -6.127975297280E-01 -1.180758840461E+00 16 9 F 1.180758840461E+00 -1.611330524067E+00 -4.392882405272E+00 17 9 F 5.730869471806E-01 -1.107337945289E+00 -1.610073790151E+00 18 9 F -5.730869471806E-01 -3.898341989711E+00 -1.610073790151E+00 19 9 F 5.730869471806E-01 1.107337945289E+00 -3.395606144849E+00 20 9 F 4.432592987819E+00 -1.107337945289E+00 1.610073790151E+00 21 9 F -1.610073790151E+00 5.730869471806E-01 -1.107337945289E+00 22 9 F -1.107337945289E+00 -1.610073790151E+00 5.730869471806E-01 23 9 F 1.610073790151E+00 4.432592987819E+00 -1.107337945289E+00 24 9 F -3.898341989711E+00 -1.610073790151E+00 -5.730869471806E-01 25 9 F -1.610073790151E+00 -5.730869471806E-01 -3.898341989711E+00 26 9 F 1.107337945289E+00 -3.395606144849E+00 5.730869471806E-01 27 9 F -3.395606144849E+00 5.730869471806E-01 1.107337945289E+00 28 9 F -1.107337945289E+00 1.610073790151E+00 4.432592987819E+00 29 7 N -2.206539941469E+00 2.799139993531E+00 2.206539941469E+00 30 7 N 2.206539941469E+00 2.206539941469E+00 2.206539941469E+00 31 7 N 2.799139993531E+00 2.206539941469E+00 -2.206539941469E+00 32 7 N 2.206539941469E+00 -2.206539941469E+00 2.799139993531E+00 33 8 O -2.818792277025E+00 2.186887657975E+00 2.818792277025E+00 34 8 O -2.186887657975E+00 -2.186887657975E+00 -2.186887657975E+00 35 8 O 2.186887657975E+00 2.818792277025E+00 -2.818792277025E+00 36 8 O 2.818792277025E+00 -2.818792277025E+00 2.186887657975E+00 ******************************************************************************* *** PSEUDOPOTENTIAL INFORMATION *** ******************************************************************************* ATOMIC NUMBER 92, NUCLEAR CHARGE 32.000, GIVEN IN INPUT PSEUDOPOTENTIAL TYPE EXPONENT COEFF. N EXPONENT COEFF. N P0 TMS 16.4140387 536.5166278 0 P1 TMS 9.0605561 169.5449247 0 P2 TMS 8.8318320 142.6155984 0 P3 TMS 7.0185163 60.3930760 0 P4 TMS 12.8040884 -60.1299896 0 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 U 0.023 0.023 0.023 1 S 1.210E+04 1.020E-04 0.000E+00 0.000E+00 1.834E+03 7.710E-04 0.000E+00 0.000E+00 3.517E+02 2.969E-03 0.000E+00 0.000E+00 2 S 1.043E+02 1.000E+00 0.000E+00 0.000E+00 3 S 6.091E+01 4.987E-02 0.000E+00 0.000E+00 3.552E+01-2.453E-01 0.000E+00 0.000E+00 2.089E+01 7.238E-01 0.000E+00 0.000E+00 4 S 1.018E+01 1.000E+00 0.000E+00 0.000E+00 5 S 2.852E+00 1.000E+00 0.000E+00 0.000E+00 6 S 1.532E+00 1.000E+00 0.000E+00 0.000E+00 7 S 6.162E-01 1.000E+00 0.000E+00 0.000E+00 8 S 2.795E-01 1.000E+00 0.000E+00 0.000E+00 9- 12 SP 1.100E-01 1.000E+00 1.000E+00 0.000E+00 13- 15 P 2.907E+03 0.000E+00 8.800E-05 0.000E+00 6.944E+02 0.000E+00 7.320E-04 0.000E+00 2.246E+02 0.000E+00 3.414E-03 0.000E+00 8.052E+01 0.000E+00 1.110E-02 0.000E+00 2.408E+01 0.000E+00 2.522E-02 0.000E+00 16- 18 P 1.408E+01 0.000E+00 1.000E+00 0.000E+00 19- 21 P 8.266E+00 0.000E+00 1.000E+00 0.000E+00 22- 24 P 3.424E+00 0.000E+00 1.000E+00 0.000E+00 25- 27 P 1.708E+00 0.000E+00 1.000E+00 0.000E+00 28- 30 P 6.550E-01 0.000E+00 1.000E+00 0.000E+00 31- 33 P 2.838E-01 0.000E+00 1.000E+00 0.000E+00 34- 38 D 4.490E+02 0.000E+00 0.000E+00 5.000E-05 1.564E+02 0.000E+00 0.000E+00 3.220E-04 6.024E+01 0.000E+00 0.000E+00 1.777E-03 1.777E+01 0.000E+00 0.000E+00 2.539E-02 1.045E+01 0.000E+00 0.000E+00-8.938E-02 3.583E+00 0.000E+00 0.000E+00 4.448E-01 39- 43 D 1.764E+00 0.000E+00 0.000E+00 1.000E+00 44- 48 D 7.840E-01 0.000E+00 0.000E+00 1.000E+00 49- 53 D 2.761E-01 0.000E+00 0.000E+00 1.000E+00 54- 60 F 1.053E+02 0.000E+00 0.000E+00 2.280E-04 3.510E+01 0.000E+00 0.000E+00 2.308E-03 1.456E+01 0.000E+00 0.000E+00 9.253E-03 4.652E+00 0.000E+00 0.000E+00 1.369E-01 2.256E+00 0.000E+00 0.000E+00 3.398E-01 61- 67 F 1.010E+00 0.000E+00 0.000E+00 1.000E+00 68- 74 F 4.117E-01 0.000E+00 0.000E+00 1.000E+00 2 U -0.023 9.436 0.023 3 U 0.023 -0.023 9.436 4 U 9.436 0.023 -0.023 5 F -1.158 2.231 3.045 297 S 2.895E+03-5.341E-03 0.000E+00 0.000E+00 4.354E+02-3.990E-02 0.000E+00 0.000E+00 9.884E+01-1.791E-01 0.000E+00 0.000E+00 2.749E+01-4.676E-01 0.000E+00 0.000E+00 8.541E+00-4.465E-01 0.000E+00 0.000E+00 298 S 1.088E+00 1.000E+00 0.000E+00 0.000E+00 299- 302 SP 3.500E-01 1.000E+00 1.000E+00 0.000E+00 303- 305 P 2.274E+01 0.000E+00-4.521E-02 0.000E+00 4.997E+00 0.000E+00-2.375E-01 0.000E+00 1.354E+00 0.000E+00-5.129E-01 0.000E+00 306- 310 D 1.400E+00 0.000E+00 0.000E+00 1.000E+00 6 F 1.158 7.228 3.045 7 F -1.158 -2.231 6.414 8 F -8.301 2.231 -3.045 9 F 3.045 -1.158 2.231 10 F 2.231 3.045 -1.158 11 F -3.045 -8.301 2.231 12 F 7.228 3.045 1.158 13 F 3.045 1.158 7.228 14 F -2.231 6.414 -1.158 15 F 6.414 -1.158 -2.231 16 F 2.231 -3.045 -8.301 17 F 1.083 -2.093 -3.043 18 F -1.083 -7.367 -3.043 19 F 1.083 2.093 -6.417 20 F 8.376 -2.093 3.043 21 F -3.043 1.083 -2.093 22 F -2.093 -3.043 1.083 23 F 3.043 8.376 -2.093 24 F -7.367 -3.043 -1.083 25 F -3.043 -1.083 -7.367 26 F 2.093 -6.417 1.083 27 F -6.417 1.083 2.093 28 F -2.093 3.043 8.376 29 N -4.170 5.290 4.170 633 S 1.713E+03-5.393E-03 0.000E+00 0.000E+00 2.576E+02-4.022E-02 0.000E+00 0.000E+00 5.846E+01-1.793E-01 0.000E+00 0.000E+00 1.620E+01-4.638E-01 0.000E+00 0.000E+00 5.005E+00-4.417E-01 0.000E+00 0.000E+00 634 S 6.739E-01 1.000E+00 0.000E+00 0.000E+00 635- 638 SP 2.500E-01 1.000E+00 1.000E+00 0.000E+00 639- 641 P 1.439E+01 0.000E+00-4.007E-02 0.000E+00 3.123E+00 0.000E+00-2.181E-01 0.000E+00 8.869E-01 0.000E+00-5.129E-01 0.000E+00 642- 646 D 1.000E+00 0.000E+00 0.000E+00 1.000E+00 30 N 4.170 4.170 4.170 31 N 5.290 4.170 -4.170 32 N 4.170 -4.170 5.290 33 O -5.327 4.133 5.327 689 S 2.266E+03-5.343E-03 0.000E+00 0.000E+00 3.409E+02-3.989E-02 0.000E+00 0.000E+00 7.736E+01-1.785E-01 0.000E+00 0.000E+00 2.148E+01-4.643E-01 0.000E+00 0.000E+00 6.659E+00-4.431E-01 0.000E+00 0.000E+00 690 S 8.420E-01 1.000E+00 0.000E+00 0.000E+00 691- 694 SP 2.800E-01 1.000E+00 1.000E+00 0.000E+00 695- 697 P 1.781E+01 0.000E+00 4.339E-02 0.000E+00 3.885E+00 0.000E+00 2.309E-01 0.000E+00 1.058E+00 0.000E+00 5.138E-01 0.000E+00 698- 702 D 1.200E+00 0.000E+00 0.000E+00 1.000E+00 34 O -4.133 -4.133 -4.133 35 O 4.133 5.327 -5.327 36 O 5.327 -5.327 4.133 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb ******************************************************************************* NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID NEW DEFAULT: LEVEL SHIFTER 6 0 IF THE SYSTEM IS A METAL USE KEYWORD NOSHIFT ******************************************************************************* INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 9 INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60 MODIFIED BROYDEN MIXING OF THE FOCK MATRIX WO PARAMETER(D.D. Johnson, PRB38, 12807,(1988) 1.0000E-02 % OF FOCK/KS MATRICES MIXING WHEN BROYDEN METHOD IS ON 50 NUMBER OF SCF ITERATIONS AFTER WHICH BROYDEN METHOD IS ACTIVE 4 INFORMATION **** READM2 **** LEVEL SHIFTING DISABLED BY BROYDEN INFORMATION **** NOSHIFT **** LEVEL SHIFTER DISABLED INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000 INFORMATION **** SPINLOCK **** LOCK IN A GIVEN SPIN STATE ALPHA-BETA ELECTRONS LOCKED TO 4 FOR 15 SCF CYCLES INFORMATION **** GUESSP **** SCF GUESS FROM A PREVIOUS RUN DENSITY MATRIX WARNING **** READM2 **** PROBABLE LOSS IN FREQCALC ACCURACY; SCF TOL LT 10 ******************************************************************************* N. OF ATOMS PER CELL 36 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 252 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 744 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 404 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 64 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 12 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 SPIN POLARIZED DFT SELECTED CORE PSEUDO POTENTIAL TOL. ON PSEUDO (TP) 10**- 6 SPIN POLARIZATION - ALPHA-BETA = 4 FOR 15 CYCLES CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 8; SYMMOPS:K SPACE 24;G SPACE 12 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-19 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 9 SPIN POLARIZATION - ALPHA-BETA = 4 FOR 15 CYCLES SHRINK. FACT.(MONKH.) 4 4 4 NUMBER OF K POINTS IN THE IBZ 8 SHRINKING FACTOR(GILAT NET) 4 NUMBER OF K POINTS(GILAT NET) 8 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4) 1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) 4-C( 1 1 0) 5-C( 1 1 1) 6-C( 3 1 1) 7-C( 2 2 1) 8-R( 2 2 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z -9.4593642 9.4593642 9.4593642 0.0000000 0.3321146 0.3321146 9.4593642 -9.4593642 9.4593642 0.3321146 0.0000000 0.3321146 9.4593642 9.4593642 -9.4593642 0.3321146 0.3321146 0.0000000 DISK SPACE FOR EIGENVECTORS (FTN 10) 7195968 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.27 TCPU 0.03 MATRIX SIZE: P(G) 886248, F(G) 158638, P(G) IRR 42302, F(G) IRR 16676 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.29 TCPU 0.05 NEIGHBORS OF THE NON-EQUIVALENT ATOMS N = NUMBER OF NEIGHBORS AT DISTANCE R ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES) 1 U 3 2.0492 3.8725 17 F 0 0 0 21 F 0 0 0 22 F 0 0 0 1 U 3 2.0770 3.9249 5 F 0 0 0 9 F 0 0 0 10 F 0 0 0 1 U 3 3.6231 6.8466 19 F 0 0 0 26 F 0 0 0 27 F 0 0 0 1 U 3 3.6405 6.8795 7 F 0 0 0 14 F 0 0 0 15 F 0 0 0 1 U 1 3.8009 7.1826 30 N 0 0 0 1 U 1 3.8088 7.1975 34 O 0 0 0 5 F 1 2.0770 3.9249 1 U 0 0 0 5 F 1 2.3481 4.4372 29 N 0 0 0 5 F 1 2.7086 5.1186 33 O 0 0 0 5 F 2 2.8895 5.4603 9 F 0 0 0 10 F 0 0 0 5 F 1 2.8926 5.4663 27 F 0 0 0 5 F 1 2.8963 5.4732 28 F 0 0 0 17 F 1 2.0492 3.8725 1 U 0 0 0 17 F 1 2.4220 4.5769 33 O -1 0 0 17 F 1 2.7527 5.2019 29 N -1 0 0 17 F 2 2.8005 5.2922 21 F 0 0 0 22 F 0 0 0 17 F 1 2.8448 5.3759 19 F 0 0 0 17 F 1 2.8926 5.4663 16 F 0 0 0 29 N 1 1.0605 2.0040 33 O 0 0 0 29 N 3 2.3481 4.4372 5 F 0 0 0 15 F 1 0 0 16 F 1 0 0 29 N 3 2.7527 5.2019 17 F 1 0 0 27 F 0 0 0 28 F 0 0 0 29 N 3 3.0586 5.7800 6 F 0 0 0 11 F 1 0 1 14 F 0 0 0 29 N 1 3.8009 7.1826 2 U 0 0 0 29 N 3 3.9558 7.4753 18 F 1 0 0 23 F 0 0-1 26 F 1 0 0 33 O 1 1.0605 2.0040 29 N 0 0 0 33 O 3 2.4220 4.5769 17 F 1 0 0 27 F 0 0 0 28 F 0 0 0 33 O 3 2.7086 5.1186 5 F 0 0 0 15 F 1 0 0 16 F 1 0 0 33 O 3 3.0192 5.7055 18 F 1 0 0 23 F 0 0-1 26 F 1 0 0 33 O 1 3.8088 7.1975 2 U 0 0-1 33 O 3 3.9896 7.5393 6 F 0 0 0 11 F 1 0 1 14 F 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 9 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.34 TCPU 0.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.36 TCPU 0.12 ******************************************************************************* * * * * * FFFFF RRRR EEEE QQQ U U EEEE N N CCC Y Y * * F R R E Q Q U U E NN N C Y Y * * FFF RRRR EEEE Q Q U U EEEE N N N C Y * * F R R E Q QQ U U E N NN C Y * * F R R EEEE QQ Q UUU EEEE N N CCC Y * * * * * * CALCULATION OF PHONON FREQUENCIES AT THE GAMMA POINT. * * * * SYMMETRY IS EXPLOITED TO BUILD THE TOTAL HESSIAN MATRIX. * * (F. PASCALE PHD THESIS TURIN-PARIS 2002) * * * ******************************************************************************* * INTENSITIES COMPUTED VIA THE CPHF ANALYTICAL APPROACH * * * * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * * * * F. Pascale, C.M. Zicovich-Wilson, F. Lopez, B. Civalleri * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of crystalline * * compounds and its implementation in the CRYSTAL code * * J. Comput. Chem. 25 (2004) 888-897 * * * * C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, * * R. Orlando, R. Dovesi * * The calculation of the vibration frequencies of alpha-quartz: * * the effect of hamiltonian and basis set * * J. Comput. Chem. 25 (2004) 1873-1881 * ******************************************************************************* * * * FOR THE ANALYTICAL IR INTENSITIES MODULE PLEASE CITE: * * * * L. Maschio, B. Kirtman, R. Orlando, M. Rerat, * * Ab initio analytical infrared intensities for periodic systems * * through a coupled perturbed Hartree-Fock/Kohn-Sham method * * J. Chem. Phys. 137, 204113 (2012) * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 U 238.0508 2 U 238.0508 3 U 238.0508 4 U 238.0508 5 F 18.9984 6 F 18.9984 7 F 18.9984 8 F 18.9984 9 F 18.9984 10 F 18.9984 11 F 18.9984 12 F 18.9984 13 F 18.9984 14 F 18.9984 15 F 18.9984 16 F 18.9984 17 F 18.9984 18 F 18.9984 19 F 18.9984 20 F 18.9984 21 F 18.9984 22 F 18.9984 23 F 18.9984 24 F 18.9984 25 F 18.9984 26 F 18.9984 27 F 18.9984 28 F 18.9984 29 N 14.0031 30 N 14.0031 31 N 14.0031 32 N 14.0031 33 O 15.9949 34 O 15.9949 35 O 15.9949 36 O 15.9949 INFORMATION CONCERNING THE SCF+GRADIENT CALCULATIONS REQUIRED FOR GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 12 2 1 U DX 1 3 1 U DY GENERATED FROM LINE X WITH OP 6 4 1 U DZ GENERATED FROM LINE X WITH OP 5 5 5 F DX 1 6 5 F DY 1 7 5 F DZ 1 8 17 F DX 1 9 17 F DY 1 10 17 F DZ 1 11 29 N DX 1 12 29 N DY GENERATED FROM LINE X WITH OP 12 13 29 N DZ GENERATED FROM LINE X WITH OP 11 14 33 O DX 1 15 33 O DY GENERATED FROM LINE X WITH OP 12 16 33 O DZ GENERATED FROM LINE X WITH OP 11 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH A DOUBLE DISPLACEMENT (+-DX) FOR EACH CARTESIAN COORDINATE WITH RESPECT TO THE EQUILIBRIUM CONFIGURATION DX= 0.003 ANGSTROM NUMBER OF IRREDUCIBLE ATOMS 5 NUMBER OF SCF+GRADIENT CALCULATIONS 19 ATOM SYMOP ORDER 1 3 3 5 1 1 17 1 1 29 3 3 33 3 3 ATOM : IRREDUCIBLE ATOM SYMOP : NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM ORDER : MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 122 RMAX 178.47893 BOHR CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 8; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.38 TCPU 0.14 MATRIX SIZE: P(G) 886248, F(G) 158638, P(G) IRR 42302, F(G) IRR 16676 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.39 TCPU 0.14 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 9 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.44 TCPU 0.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.45 TCPU 0.20 THE FIRST POINT IS RESTORED FROM THE FREQINFO.DAT RESTART FROM AN INCOMPLETE HESSIAN MATRIX HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO THE CENTRAL POINT DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT (DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS) ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM CENTRAL POINT -4.819795934396E+03 0 0.0000E+00 12 1 U DX RESTORED FROM A PREV. HESS. MATRIX 1 U DX RESTORED FROM A PREV. HESS. MATRIX 1 U DY GENERATED FROM A PREVIOUS LINE 1 U DZ GENERATED FROM A PREVIOUS LINE 5 F DX RESTORED FROM A PREV. HESS. MATRIX 5 F DX RESTORED FROM A PREV. HESS. MATRIX 5 F DY RESTORED FROM A PREV. HESS. MATRIX 5 F DY RESTORED FROM A PREV. HESS. MATRIX 5 F DZ RESTORED FROM A PREV. HESS. MATRIX 5 F DZ RESTORED FROM A PREV. HESS. MATRIX 17 F DX RESTORED FROM A PREV. HESS. MATRIX 17 F DX RESTORED FROM A PREV. HESS. MATRIX 17 F DY RESTORED FROM A PREV. HESS. MATRIX 17 F DY RESTORED FROM A PREV. HESS. MATRIX 17 F DZ RESTORED FROM A PREV. HESS. MATRIX 17 F DZ RESTORED FROM A PREV. HESS. MATRIX 29 N DX RESTORED FROM A PREV. HESS. MATRIX 29 N DX RESTORED FROM A PREV. HESS. MATRIX 29 N DY GENERATED FROM A PREVIOUS LINE 29 N DZ GENERATED FROM A PREVIOUS LINE 33 O DX RESTORED FROM A PREV. HESS. MATRIX 33 O DX RESTORED FROM A PREV. HESS. MATRIX 33 O DY GENERATED FROM A PREVIOUS LINE 33 O DZ GENERATED FROM A PREVIOUS LINE GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 NO.OF VECTORS CREATED 6999 STARS 122 RMAX 178.47893 BOHR CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 8; SYMMOPS:K SPACE 24;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.51 TCPU 0.26 MATRIX SIZE: P(G) 886248, F(G) 158638, P(G) IRR 42302, F(G) IRR 16676 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.52 TCPU 0.26 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 9 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.57 TCPU 0.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.58 TCPU 0.32 ATOMIC BORN CHARGE TENSOR (UNITS OF e, ELECTRON CHARGE). DYNAMIC CHARGE = 1/3 * TRACE . ATOM 1 U DYNAMIC CHARGE 5.085491 1 2 3 1 5.0855E+00 9.8233E-02 -1.3854E-01 2 -1.3854E-01 5.0855E+00 9.8233E-02 3 9.8233E-02 -1.3854E-01 5.0855E+00 ATOM 2 U DYNAMIC CHARGE 5.085491 1 2 3 1 5.0855E+00 9.8233E-02 1.3854E-01 2 -1.3854E-01 5.0855E+00 -9.8233E-02 3 -9.8233E-02 1.3854E-01 5.0855E+00 ATOM 3 U DYNAMIC CHARGE 5.085491 1 2 3 1 5.0855E+00 -9.8233E-02 1.3854E-01 2 1.3854E-01 5.0855E+00 9.8233E-02 3 -9.8233E-02 -1.3854E-01 5.0855E+00 ATOM 4 U DYNAMIC CHARGE 5.085491 1 2 3 1 5.0855E+00 -9.8233E-02 -1.3854E-01 2 1.3854E-01 5.0855E+00 -9.8233E-02 3 9.8233E-02 1.3854E-01 5.0855E+00 ATOM 5 F DYNAMIC CHARGE -1.185218 1 2 3 1 -9.1019E-01 5.3329E-01 5.1149E-01 2 4.4591E-01 -1.2337E+00 -7.1895E-01 3 4.4558E-01 -7.2205E-01 -1.4118E+00 ATOM 6 F DYNAMIC CHARGE -1.185218 1 2 3 1 -9.1019E-01 5.3329E-01 -5.1149E-01 2 4.4591E-01 -1.2337E+00 7.1895E-01 3 -4.4558E-01 7.2205E-01 -1.4118E+00 ATOM 7 F DYNAMIC CHARGE -1.185218 1 2 3 1 -9.1019E-01 -5.3329E-01 -5.1149E-01 2 -4.4591E-01 -1.2337E+00 -7.1895E-01 3 -4.4558E-01 -7.2205E-01 -1.4118E+00 ATOM 8 F DYNAMIC CHARGE -1.185218 1 2 3 1 -9.1019E-01 -5.3329E-01 5.1149E-01 2 -4.4591E-01 -1.2337E+00 7.1895E-01 3 4.4558E-01 7.2205E-01 -1.4118E+00 ATOM 9 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.4118E+00 4.4558E-01 -7.2205E-01 2 5.1149E-01 -9.1019E-01 5.3329E-01 3 -7.1895E-01 4.4591E-01 -1.2337E+00 ATOM 10 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.2337E+00 -7.1895E-01 4.4591E-01 2 -7.2205E-01 -1.4118E+00 4.4558E-01 3 5.3329E-01 5.1149E-01 -9.1019E-01 ATOM 11 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.4118E+00 4.4558E-01 7.2205E-01 2 5.1149E-01 -9.1019E-01 -5.3329E-01 3 7.1895E-01 -4.4591E-01 -1.2337E+00 ATOM 12 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.2337E+00 7.1895E-01 4.4591E-01 2 7.2205E-01 -1.4118E+00 -4.4558E-01 3 5.3329E-01 -5.1149E-01 -9.1019E-01 ATOM 13 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.4118E+00 -4.4558E-01 7.2205E-01 2 -5.1149E-01 -9.1019E-01 5.3329E-01 3 7.1895E-01 4.4591E-01 -1.2337E+00 ATOM 14 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.2337E+00 -7.1895E-01 -4.4591E-01 2 -7.2205E-01 -1.4118E+00 -4.4558E-01 3 -5.3329E-01 -5.1149E-01 -9.1019E-01 ATOM 15 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.4118E+00 -4.4558E-01 -7.2205E-01 2 -5.1149E-01 -9.1019E-01 -5.3329E-01 3 -7.1895E-01 -4.4591E-01 -1.2337E+00 ATOM 16 F DYNAMIC CHARGE -1.185218 1 2 3 1 -1.2337E+00 7.1895E-01 -4.4591E-01 2 7.2205E-01 -1.4118E+00 4.4558E-01 3 -5.3329E-01 5.1149E-01 -9.1019E-01 ATOM 17 F DYNAMIC CHARGE -1.044871 1 2 3 1 -7.2773E-01 3.0493E-01 3.5047E-01 2 2.4442E-01 -9.6822E-01 -5.8557E-01 3 3.4630E-01 -6.4098E-01 -1.4387E+00 ATOM 18 F DYNAMIC CHARGE -1.044871 1 2 3 1 -7.2773E-01 3.0493E-01 -3.5047E-01 2 2.4442E-01 -9.6822E-01 5.8557E-01 3 -3.4630E-01 6.4098E-01 -1.4387E+00 ATOM 19 F DYNAMIC CHARGE -1.044871 1 2 3 1 -7.2773E-01 -3.0493E-01 -3.5047E-01 2 -2.4442E-01 -9.6822E-01 -5.8557E-01 3 -3.4630E-01 -6.4098E-01 -1.4387E+00 ATOM 20 F DYNAMIC CHARGE -1.044871 1 2 3 1 -7.2773E-01 -3.0493E-01 3.5047E-01 2 -2.4442E-01 -9.6822E-01 5.8557E-01 3 3.4630E-01 6.4098E-01 -1.4387E+00 ATOM 21 F DYNAMIC CHARGE -1.044871 1 2 3 1 -1.4387E+00 3.4630E-01 -6.4098E-01 2 3.5047E-01 -7.2773E-01 3.0493E-01 3 -5.8557E-01 2.4442E-01 -9.6822E-01 ATOM 22 F DYNAMIC CHARGE -1.044871 1 2 3 1 -9.6822E-01 -5.8557E-01 2.4442E-01 2 -6.4098E-01 -1.4387E+00 3.4630E-01 3 3.0493E-01 3.5047E-01 -7.2773E-01 ATOM 23 F DYNAMIC CHARGE -1.044871 1 2 3 1 -1.4387E+00 3.4630E-01 6.4098E-01 2 3.5047E-01 -7.2773E-01 -3.0493E-01 3 5.8557E-01 -2.4442E-01 -9.6822E-01 ATOM 24 F DYNAMIC CHARGE -1.044871 1 2 3 1 -9.6822E-01 5.8557E-01 2.4442E-01 2 6.4098E-01 -1.4387E+00 -3.4630E-01 3 3.0493E-01 -3.5047E-01 -7.2773E-01 ATOM 25 F DYNAMIC CHARGE -1.044871 1 2 3 1 -1.4387E+00 -3.4630E-01 6.4098E-01 2 -3.5047E-01 -7.2773E-01 3.0493E-01 3 5.8557E-01 2.4442E-01 -9.6822E-01 ATOM 26 F DYNAMIC CHARGE -1.044871 1 2 3 1 -9.6822E-01 -5.8557E-01 -2.4442E-01 2 -6.4098E-01 -1.4387E+00 -3.4630E-01 3 -3.0493E-01 -3.5047E-01 -7.2773E-01 ATOM 27 F DYNAMIC CHARGE -1.044871 1 2 3 1 -1.4387E+00 -3.4630E-01 -6.4098E-01 2 -3.5047E-01 -7.2773E-01 -3.0493E-01 3 -5.8557E-01 -2.4442E-01 -9.6822E-01 ATOM 28 F DYNAMIC CHARGE -1.044871 1 2 3 1 -9.6822E-01 5.8557E-01 -2.4442E-01 2 6.4098E-01 -1.4387E+00 3.4630E-01 3 -3.0493E-01 3.5047E-01 -7.2773E-01 ATOM 29 N DYNAMIC CHARGE 1.345461 1 2 3 1 1.3455E+00 1.7460E-01 4.6625E-02 2 -4.6625E-02 1.3455E+00 -1.7460E-01 3 -1.7460E-01 4.6625E-02 1.3455E+00 ATOM 30 N DYNAMIC CHARGE 1.345461 1 2 3 1 1.3455E+00 1.7460E-01 -4.6625E-02 2 -4.6625E-02 1.3455E+00 1.7460E-01 3 1.7460E-01 -4.6625E-02 1.3455E+00 ATOM 31 N DYNAMIC CHARGE 1.345461 1 2 3 1 1.3455E+00 -1.7460E-01 -4.6625E-02 2 4.6625E-02 1.3455E+00 -1.7460E-01 3 1.7460E-01 4.6625E-02 1.3455E+00 ATOM 32 N DYNAMIC CHARGE 1.345461 1 2 3 1 1.3455E+00 -1.7460E-01 4.6625E-02 2 4.6625E-02 1.3455E+00 1.7460E-01 3 -1.7460E-01 -4.6625E-02 1.3455E+00 ATOM 33 O DYNAMIC CHARGE 0.259009 1 2 3 1 2.5901E-01 -2.7001E-01 3.5987E-01 2 -3.5987E-01 2.5901E-01 2.7001E-01 3 2.7001E-01 3.5987E-01 2.5901E-01 ATOM 34 O DYNAMIC CHARGE 0.259009 1 2 3 1 2.5901E-01 -2.7001E-01 -3.5987E-01 2 -3.5987E-01 2.5901E-01 -2.7001E-01 3 -2.7001E-01 -3.5987E-01 2.5901E-01 ATOM 35 O DYNAMIC CHARGE 0.259009 1 2 3 1 2.5901E-01 2.7001E-01 -3.5987E-01 2 3.5987E-01 2.5901E-01 2.7001E-01 3 -2.7001E-01 3.5987E-01 2.5901E-01 ATOM 36 O DYNAMIC CHARGE 0.259009 1 2 3 1 2.5901E-01 2.7001E-01 3.5987E-01 2 3.5987E-01 2.5901E-01 -2.7001E-01 3 2.7001E-01 -3.5987E-01 2.5901E-01 +++ SYMMETRY ADAPTION OF VIBRATIONAL MODES +++ SYMMETRY INFORMATION: K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE. IRREP-(DIMENSION, NO. IRREDUCIBLE SETS) [WARNINGS: (1) ONLY ACTIVE IRREPS ARE GENERATED AND LISTED. (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.] (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) -------------------------------------------------------------------- C2 | 2; 3; 4; C3 | 5; 11; 7; 9; C3' | 6; 12; 8; 10; IRREP/CLA E C2 C3 ------------------------------ MULTIP | 1 3 4 ------------------------------ A | 1.00 1.00 1.00 RP E | 2.00 2.00 -1.00 F | 3.00 -1.00 0.00 A -(1, 9); E -(1, 18); F -(3, 27); BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES (UNITS OF e*M_E**(-1/2) ). e AND M_E ARE UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY. MODE X Y Z 1 0.36567E-18 -0.54851E-18 -0.85317E-06 2 -0.85317E-06 -0.22451E-18 0.44835E-19 3 -0.10384E-18 -0.85317E-06 -0.26075E-18 4 0.62977E-18 -0.14017E-17 -0.26410E-18 5 0.77198E-18 0.67040E-18 0.24378E-18 6 0.32504E-18 0.90402E-18 0.18849E-03 7 0.18849E-03 -0.17166E-17 -0.52819E-18 8 -0.28441E-18 0.18849E-03 -0.40630E-19 9 -0.14908E-02 0.13611E-17 -0.85324E-18 10 0.62977E-18 0.17268E-18 -0.14908E-02 11 0.72119E-18 -0.14908E-02 -0.46725E-18 12 -0.89387E-18 0.60945E-19 -0.18284E-18 13 -0.66024E-19 0.35552E-18 -0.44049E-03 14 -0.44049E-03 -0.28441E-18 0.00000E+00 15 -0.12189E-18 -0.44049E-03 0.81261E-19 16 -0.13205E-18 -0.72119E-18 0.19186E-02 17 0.19186E-02 0.17166E-17 -0.31488E-18 18 0.12189E-18 0.19186E-02 -0.34536E-18 19 -0.24378E-18 0.14627E-17 -0.48756E-18 20 0.41428E-02 0.10564E-17 0.89387E-18 21 0.38599E-18 0.14221E-18 0.41428E-02 22 -0.20315E-18 0.41428E-02 -0.40630E-18 23 -0.28441E-18 0.00000E+00 0.54949E-03 24 0.54949E-03 0.26003E-17 0.48756E-18 25 -0.40630E-18 0.54949E-03 -0.91418E-18 26 0.33012E-18 0.11567E-17 -0.47868E-18 27 -0.76182E-18 -0.70087E-18 0.41646E-18 28 0.51321E-02 0.20214E-17 0.35552E-18 29 -0.16252E-18 -0.52819E-18 0.51321E-02 30 0.85324E-18 0.51321E-02 -0.42662E-18 31 0.36567E-18 -0.46725E-18 0.39853E-02 32 0.39853E-02 0.81261E-19 0.24378E-18 33 -0.12189E-18 0.39853E-02 -0.35552E-18 34 -0.46725E-18 -0.69072E-18 -0.50788E-19 35 -0.11192E-01 -0.91418E-18 0.67040E-18 36 0.12189E-18 0.20315E-18 -0.11192E-01 37 -0.36821E-18 -0.11192E-01 -0.30981E-18 38 0.81261E-19 0.11173E-17 0.18284E-18 39 0.93958E-19 0.56121E-18 0.65262E-18 40 0.27108E-18 -0.35425E-18 0.13445E-01 41 0.13445E-01 -0.60945E-19 -0.24378E-18 42 0.40630E-19 0.13445E-01 0.62723E-18 43 0.40630E-19 0.17471E-17 0.60945E-18 44 0.40630E-19 -0.12189E-17 0.79229E-18 45 0.36567E-18 -0.32504E-18 -0.25295E-02 46 -0.25295E-02 -0.10158E-17 -0.40630E-19 47 0.12189E-18 -0.25295E-02 0.00000E+00 48 0.10158E-18 0.20315E-18 0.44489E-02 49 0.44489E-02 -0.40224E-17 -0.85324E-18 50 -0.48756E-18 0.44489E-02 0.40630E-18 51 -0.19807E-18 -0.54851E-18 -0.28695E-18 52 0.39294E-02 -0.14068E-17 -0.62977E-18 53 -0.50788E-18 0.34536E-18 0.39294E-02 54 -0.16252E-18 0.39294E-02 0.25394E-19 55 -0.22347E-18 0.35552E-18 0.64092E-02 56 0.64092E-02 0.42459E-17 -0.32504E-18 57 0.40630E-18 0.64092E-02 -0.34536E-18 58 -0.12189E-18 -0.91418E-19 0.13424E-02 59 0.13424E-02 -0.26410E-17 0.28441E-18 60 -0.16252E-18 0.13424E-02 0.65009E-18 61 -0.60945E-19 -0.10107E-17 -0.52819E-18 62 -0.81261E-19 0.48756E-18 0.40630E-19 63 -0.41637E-02 0.13814E-17 0.40630E-19 64 0.24378E-18 0.40630E-19 -0.41637E-02 65 0.73135E-18 -0.41637E-02 -0.34536E-18 66 -0.20315E-18 -0.38091E-18 0.10665E-18 67 -0.12189E-18 -0.18284E-18 0.24148E-02 68 0.24148E-02 -0.12900E-17 -0.32504E-18 69 -0.16252E-18 0.24148E-02 -0.60945E-19 70 -0.24378E-18 -0.95481E-18 0.79229E-18 71 -0.56882E-18 0.20315E-17 0.20315E-18 72 0.97513E-18 -0.69072E-18 0.24378E-18 73 0.40630E-18 -0.40630E-18 0.20046E-02 74 0.20046E-02 -0.24378E-18 0.00000E+00 75 0.91418E-19 0.20046E-02 0.12189E-18 76 0.42662E-18 -0.24378E-18 0.50957E-02 77 0.50957E-02 -0.97513E-18 0.16252E-18 78 0.56882E-18 0.50957E-02 0.16252E-18 79 0.48756E-18 0.12189E-18 -0.36567E-18 80 -0.20315E-19 0.77198E-18 0.26410E-18 81 -0.53327E-19 0.68183E-18 -0.10187E-01 82 -0.10187E-01 0.45741E-18 0.10675E-17 83 0.75547E-18 -0.10187E-01 -0.85070E-19 84 -0.16633E-18 -0.57644E-18 -0.85324E-18 85 0.15988E-17 0.89113E-18 -0.32529E-18 86 -0.11916E-01 0.52343E-17 0.12192E-17 87 0.75420E-18 -0.18696E-17 -0.11916E-01 88 0.25902E-18 -0.11916E-01 0.94783E-18 89 -0.58279E-18 0.11237E-17 0.25638E-01 90 0.25638E-01 0.16125E-17 0.97513E-18 91 -0.87101E-18 0.25638E-01 0.17154E-17 92 -0.40630E-19 -0.18741E-17 -0.67040E-18 93 -0.87228E-18 -0.16760E-18 -0.17231E-01 94 -0.17231E-01 0.27298E-17 0.69833E-18 95 0.77071E-18 -0.17231E-01 -0.28632E-18 96 -0.46884E-02 -0.22429E-17 -0.46598E-18 97 0.62469E-18 -0.18614E-17 -0.46884E-02 98 0.11656E-17 -0.46884E-02 0.40630E-18 99 0.25775E-18 0.17439E-17 -0.26505E-18 100 -0.35171E-18 0.13040E-17 0.89514E-18 101 -0.16125E-18 0.21331E-18 -0.15871E-18 102 0.57589E-18 0.42709E-18 0.41365E-02 103 0.41365E-02 -0.50788E-19 -0.58406E-19 104 -0.41646E-18 0.41365E-02 0.22728E-18 105 -0.81261E-19 0.00000E+00 0.93622E-02 106 0.93622E-02 0.21534E-17 0.28441E-18 107 -0.16252E-18 0.93622E-02 -0.77198E-18 108 -0.73135E-18 0.21534E-17 0.12189E-18 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH VIBRATIONAL CONTRIBUTIONS TO THE STATIC DIELECTRIC TENSOR (OSCILLATOR STRENGTHS) ARE PURE NUMBERS. THEY ARE COMPUTED FOR EACH nth MODE AS: f_(n,ij) = 1 / (4 * pi * eps0) * 4 * pi / V * Z_(n,i) * Z_(n,j) / nu_n**2 WHERE: 1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)] V CELL VOLUME (BOHR**3) [L**3] Z_(n,i) ith COMPONENT OF BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)] nu_n FREQUENCY (HARTREE) [T**(-1)] e, M_E UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY M, L, T, C MASS, LENGTH, TIME, CURRENT, RESPECTIVELY HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODE CARTESIAN AXES SYSTEM 6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00476 7 0.00476 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8 0.00000 0.00000 0.00000 0.00000 0.00476 0.00000 0.00000 0.00000 0.00000 9 0.15883 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15883 11 0.00000 0.00000 0.00000 0.00000 0.15883 0.00000 0.00000 0.00000 0.00000 13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00566 14 0.00566 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 15 0.00000 0.00000 0.00000 0.00000 0.00566 0.00000 0.00000 0.00000 0.00000 16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05989 17 0.05989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 18 0.00000 0.00000 0.00000 0.00000 0.05989 0.00000 0.00000 0.00000 0.00000 20 0.24338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.24338 22 0.00000 0.00000 0.00000 0.00000 0.24338 0.00000 0.00000 0.00000 0.00000 23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00388 24 0.00388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 25 0.00000 0.00000 0.00000 0.00000 0.00388 0.00000 0.00000 0.00000 0.00000 28 0.29944 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.29944 30 0.00000 0.00000 0.00000 0.00000 0.29944 0.00000 0.00000 0.00000 0.00000 31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16717 32 0.16717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 33 0.00000 0.00000 0.00000 0.00000 0.16717 0.00000 0.00000 0.00000 0.00000 35 1.09646 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.09646 37 0.00000 0.00000 0.00000 0.00000 1.09646 0.00000 0.00000 0.00000 0.00000 40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.32495 41 1.32495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 42 0.00000 0.00000 0.00000 0.00000 1.32495 0.00000 0.00000 0.00000 0.00000 45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04075 46 0.04075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 47 0.00000 0.00000 0.00000 0.00000 0.04075 0.00000 0.00000 0.00000 0.00000 48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.11402 49 0.11402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 50 0.00000 0.00000 0.00000 0.00000 0.11402 0.00000 0.00000 0.00000 0.00000 52 0.08444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08444 54 0.00000 0.00000 0.00000 0.00000 0.08444 0.00000 0.00000 0.00000 0.00000 55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.21671 56 0.21671 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 57 0.00000 0.00000 0.00000 0.00000 0.21671 0.00000 0.00000 0.00000 0.00000 58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00799 59 0.00799 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 60 0.00000 0.00000 0.00000 0.00000 0.00799 0.00000 0.00000 0.00000 0.00000 63 0.06971 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06971 65 0.00000 0.00000 0.00000 0.00000 0.06971 0.00000 0.00000 0.00000 0.00000 67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01994 68 0.01994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 69 0.00000 0.00000 0.00000 0.00000 0.01994 0.00000 0.00000 0.00000 0.00000 73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01281 74 0.01281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 75 0.00000 0.00000 0.00000 0.00000 0.01281 0.00000 0.00000 0.00000 0.00000 76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07493 77 0.07493 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 78 0.00000 0.00000 0.00000 0.00000 0.07493 0.00000 0.00000 0.00000 0.00000 81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08475 82 0.08475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 83 0.00000 0.00000 0.00000 0.00000 0.08475 0.00000 0.00000 0.00000 0.00000 86 0.09742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09742 88 0.00000 0.00000 0.00000 0.00000 0.09742 0.00000 0.00000 0.00000 0.00000 89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41455 90 0.41455 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 91 0.00000 0.00000 0.00000 0.00000 0.41455 0.00000 0.00000 0.00000 0.00000 93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17386 94 0.17386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 95 0.00000 0.00000 0.00000 0.00000 0.17386 0.00000 0.00000 0.00000 0.00000 96 0.01237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01237 98 0.00000 0.00000 0.00000 0.00000 0.01237 0.00000 0.00000 0.00000 0.00000 102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00728 103 0.00728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 104 0.00000 0.00000 0.00000 0.00000 0.00728 0.00000 0.00000 0.00000 0.00000 105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00241 106 0.00241 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 107 0.00000 0.00000 0.00000 0.00000 0.00241 0.00000 0.00000 0.00000 0.00000 SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE' STATIC DIELECTRIC TENSOR 4.79839 0.00000 0.00000 0.00000 4.79839 0.00000 0.00000 0.00000 4.79839 INTEGRATED IR INTENSITIES, IN UNITS OF KM/MOL, ARE COMPUTED UNDER THE HYPOTHESIS OF ISOTROPIC RESPONSE (I.E. POWDER SAMPLE): INTENS_n = 1 / (4 * pi * eps0) * pi * N_AV / 3 / c**2 * * d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 ) = 0.17770712E+07 * d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 ) WHERE: 1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)] N_AV AVOGADRO'S NUMBER [QM**(-1)] c SPEED OF LIGHT [L*T**(-1)] d_n DEGENERACY OF THE MODE Z_(n,x) xth COMPONENT OF BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)] M,L,T,C,QM MASS, LENGTH, TIME, CURRENT, QUANTITY OF MATTER, RESPECTIVELY HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC TRANSVERSE OPTICAL (TO) FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; INTEGRATED IR INTENSITIES IN BRACKETS. CONVERSION FACTORS FOR FREQUENCIES: 1 CM**(-1) = 0.2194746E+06 HARTREE 1 THZ = 0.2997925E-01 CM**(-1) HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN (HARTREE**2) (CM**-1) (THZ) (KM/MOL) 1- 3 0.1731E-15 0.0000 0.0000 (F ) A ( 0.00) A 4- 5 0.2739E-07 36.3206 1.0889 (E ) I ( 0.00) A 6- 8 0.2768E-07 36.5141 1.0947 (F ) A ( 0.19) A 9- 11 0.5194E-07 50.0168 1.4995 (F ) A ( 11.85) A 12- 12 0.7206E-07 58.9152 1.7662 (A ) I ( 0.00) A 13- 15 0.1273E-06 78.2972 2.3473 (F ) A ( 1.03) A 16- 18 0.2281E-06 104.8246 3.1426 (F ) A ( 19.62) A 19- 19 0.2529E-06 110.3715 3.3089 (A ) I ( 0.00) A 20- 22 0.2617E-06 112.2832 3.3662 (F ) A ( 91.50) A 23- 25 0.2891E-06 118.0030 3.5376 (F ) A ( 1.61) A 26- 27 0.3023E-06 120.6635 3.6174 (E ) I ( 0.00) A 28- 30 0.3265E-06 125.4034 3.7595 (F ) A ( 140.42) A 31- 33 0.3526E-06 130.3284 3.9071 (F ) A ( 84.67) A 34- 34 0.4057E-06 139.7890 4.1908 (A ) I ( 0.00) A 35- 37 0.4240E-06 142.9177 4.2846 (F ) A ( 667.82) A 38- 39 0.4723E-06 150.8355 4.5219 (E ) I ( 0.00) A 40- 42 0.5064E-06 156.1767 4.6821 (F ) A ( 963.66) A 43- 44 0.5506E-06 162.8600 4.8824 (E ) I ( 0.00) A 45- 47 0.5827E-06 167.5402 5.0227 (F ) A ( 34.11) A 48- 50 0.6443E-06 176.1704 5.2815 (F ) A ( 105.52) A 51- 51 0.6694E-06 179.5733 5.3835 (A ) I ( 0.00) A 52- 54 0.6786E-06 180.8033 5.4203 (F ) A ( 82.31) A 55- 57 0.7035E-06 184.0879 5.5188 (F ) A ( 218.99) A 58- 60 0.8366E-06 200.7446 6.0182 (F ) A ( 9.61) A 61- 62 0.8968E-06 207.8359 6.2308 (E ) I ( 0.00) A 63- 65 0.9231E-06 210.8628 6.3215 (F ) A ( 92.42) A 66- 66 0.1058E-05 225.7066 6.7665 (A ) I ( 0.00) A 67- 69 0.1085E-05 228.6376 6.8544 (F ) A ( 31.09) A 70- 70 0.1086E-05 228.6729 6.8554 (A ) I ( 0.00) A 71- 72 0.1091E-05 229.2271 6.8721 (E ) I ( 0.00) A 73- 75 0.1165E-05 236.8455 7.1005 (F ) A ( 21.42) A 76- 78 0.1286E-05 248.9112 7.4622 (F ) A ( 138.43) A 79- 80 0.1386E-05 258.4076 7.7469 (E ) I ( 0.00) A 81- 83 0.4544E-05 467.8713 14.0264 (F ) A ( 553.24) A 84- 85 0.4757E-05 478.6688 14.3501 (E ) I ( 0.00) A 86- 88 0.5410E-05 510.4754 15.3037 (F ) A ( 756.99) A 89- 91 0.5885E-05 532.4177 15.9615 (F ) A ( 3504.13) A 92- 92 0.6242E-05 548.3187 16.4382 (A ) I ( 0.00) A 93- 95 0.6339E-05 552.5669 16.5655 (F ) A ( 1582.95) A 96- 98 0.6597E-05 563.7071 16.8995 (F ) A ( 117.19) A 99- 100 0.6751E-05 570.2721 17.0963 (E ) I ( 0.00) A 101- 101 0.8688E-05 646.9221 19.3942 (A ) I ( 0.00) A 102- 104 0.8726E-05 648.3403 19.4368 (F ) A ( 91.22) A 105- 107 0.1349E-03 2548.7223 76.4088 (F ) A ( 467.28) A 108- 108 0.1349E-03 2549.3077 76.4263 (A ) I ( 0.00) A RAMAN INTENSITIES UNDER PLACZECK APPROXIMATION ARE COMPUTED AS: DIRECTIONAL (SINGLE CRYSTAL) : I_ij(n)= VOLUME*X(n,i,j)**2 ISOTROPIC (POLYCRYSTALLINE POWDER) : G_0(n) = 1/3*(SUM_i X(n,i,i))**2 G_1(n) = 1/2*SUM_i,j (X(n,i,j)+X(n,j,i))**2 G_2(n) = 1/3*SUM_i,j (X(n,i,i)-X(n,j,j))**2 I_par(n) = VOLUME*( 15*G_0(n) + 6*(G_1(n) + G_2(n)) ) I_perp(n) = VOLUME*9/2*( G_1(n) + G_2(n) ) I_tot(n) = I_par(n) + I_perp(n) WHERE X(n,i,j) IS THE i,j-th COMPONENT OF THE RAMAN TENSOR IN THE BASIS OF NORMAL MODE n ALL VALUES ARE NORMALIZED TO THE MOST INTENSE PEAK INTENSITIES DO NOT TAKE INTO ACCOUNT TEMPERATURE OR FREQUENCY OF THE INCOMING LASER, YOU CAN SET THESE PARAMETERS BY INPUT USING THE RAMEXP KEYWORD REFERENCES TO BE QUOTED FOR RAMAN INTENSITIES: L.MASCHIO, B.KIRTMAN, M.RERAT, R.ORLANDO and R.DOVESI, JCP 139, 164101 (2013) L.MASCHIO, B.KIRTMAN, M.RERAT, R.ORLANDO and R.DOVESI, JCP 139, 164102 (2013) -- POLYCRYSTALLINE ISOTROPIC INTENSITIES (ARBITRARY UNITS) MODES FREQUENCIES I_tot I_par I_perp ---------------------------------------------------------------- 4- 5 36.3206 (E ) 0.01 0.01 0.00 6- 8 36.5141 (F ) 0.01 0.00 0.00 9- 11 50.0168 (F ) 0.01 0.01 0.01 12- 12 58.9152 (A ) 0.00 0.00 0.00 13- 15 78.2972 (F ) 0.02 0.01 0.01 16- 18 104.8246 (F ) 0.38 0.21 0.16 19- 19 110.3715 (A ) 0.12 0.12 0.00 20- 22 112.2832 (F ) 0.02 0.01 0.01 23- 25 118.0030 (F ) 4.36 2.49 1.87 26- 27 120.6635 (E ) 0.30 0.17 0.13 28- 30 125.4034 (F ) 0.00 0.00 0.00 31- 33 130.3284 (F ) 2.36 1.35 1.01 34- 34 139.7890 (A ) 0.36 0.36 0.00 35- 37 142.9177 (F ) 6.42 3.67 2.75 38- 39 150.8355 (E ) 2.91 1.66 1.25 40- 42 156.1767 (F ) 31.96 18.26 13.70 43- 44 162.8600 (E ) 1.09 0.62 0.47 45- 47 167.5402 (F ) 2.16 1.24 0.93 48- 50 176.1704 (F ) 60.06 34.32 25.74 51- 51 179.5733 (A ) 0.45 0.45 0.00 52- 54 180.8033 (F ) 21.17 12.10 9.07 55- 57 184.0879 (F ) 29.96 17.12 12.84 58- 60 200.7446 (F ) 0.67 0.38 0.29 61- 62 207.8359 (E ) 4.20 2.40 1.80 63- 65 210.8628 (F ) 0.03 0.02 0.01 66- 66 225.7066 (A ) 0.07 0.07 0.00 67- 69 228.6376 (F ) 5.55 3.17 2.38 70- 70 228.6729 (A ) 0.00 0.00 0.00 71- 72 229.2271 (E ) 2.42 1.38 1.04 73- 75 236.8455 (F ) 29.97 17.12 12.84 76- 78 248.9112 (F ) 0.14 0.08 0.06 79- 80 258.4076 (E ) 5.44 3.11 2.33 81- 83 467.8713 (F ) 27.48 15.70 11.78 84- 85 478.6688 (E ) 0.89 0.51 0.38 86- 88 510.4754 (F ) 7.96 4.55 3.41 89- 91 532.4177 (F ) 4.54 2.59 1.94 92- 92 548.3187 (A ) 11.97 11.97 0.00 93- 95 552.5669 (F ) 5.58 3.19 2.39 96- 98 563.7071 (F ) 1.01 0.58 0.43 99- 100 570.2721 (E ) 1.61 0.92 0.69 101- 101 646.9221 (A ) 25.76 25.76 0.00 102- 104 648.3403 (F ) 2.53 1.45 1.08 105- 107 2548.7223 (F ) 47.33 27.05 20.29 108- 108 2549.3077 (A ) 1000.00 1000.00 0.00 -- SINGLE CRYSTAL DIRECTIONAL INTENSITIES (ARBITRARY UNITS) MODES FREQUENCIES I_xx I_xy I_xz I_yy I_yz I_zz ---------------------------------------------------------------------------- 4- 5 36.3206 (E ) 0.01 0.00 0.00 0.01 0.00 0.01 6- 8 36.5141 (F ) 0.00 0.00 0.00 0.00 0.00 0.00 9- 11 50.0168 (F ) 0.00 0.01 0.01 0.00 0.01 0.00 12- 12 58.9152 (A ) 0.00 0.00 0.00 0.00 0.00 0.00 13- 15 78.2972 (F ) 0.00 0.01 0.01 0.00 0.01 0.00 16- 18 104.8246 (F ) 0.00 0.27 0.27 0.00 0.27 0.00 19- 19 110.3715 (A ) 0.12 0.00 0.00 0.12 0.00 0.12 20- 22 112.2832 (F ) 0.00 0.01 0.01 0.00 0.01 0.00 23- 25 118.0030 (F ) 0.00 3.12 3.12 0.00 3.12 0.00 26- 27 120.6635 (E ) 0.43 0.00 0.00 0.43 0.00 0.43 28- 30 125.4034 (F ) 0.00 0.00 0.00 0.00 0.00 0.00 31- 33 130.3284 (F ) 0.00 1.68 1.68 0.00 1.68 0.00 34- 34 139.7890 (A ) 0.36 0.00 0.00 0.36 0.00 0.36 35- 37 142.9177 (F ) 0.00 4.58 4.58 0.00 4.58 0.00 38- 39 150.8355 (E ) 4.15 0.00 0.00 4.15 0.00 4.15 40- 42 156.1767 (F ) 0.00 22.83 22.83 0.00 22.83 0.00 43- 44 162.8600 (E ) 1.56 0.00 0.00 1.56 0.00 1.56 45- 47 167.5402 (F ) 0.00 1.55 1.54 0.00 1.54 0.00 48- 50 176.1704 (F ) 0.00 42.90 42.90 0.00 42.90 0.00 51- 51 179.5733 (A ) 0.45 0.00 0.00 0.45 0.00 0.45 52- 54 180.8033 (F ) 0.00 15.12 15.13 0.00 15.12 0.00 55- 57 184.0879 (F ) 0.00 21.40 21.40 0.00 21.40 0.00 58- 60 200.7446 (F ) 0.00 0.48 0.48 0.00 0.48 0.00 61- 62 207.8359 (E ) 6.00 0.00 0.00 6.00 0.00 6.00 63- 65 210.8628 (F ) 0.00 0.02 0.03 0.00 0.02 0.00 66- 66 225.7066 (A ) 0.07 0.00 0.00 0.07 0.00 0.07 67- 69 228.6376 (F ) 0.00 3.97 3.96 0.00 3.97 0.00 70- 70 228.6729 (A ) 0.00 0.00 0.00 0.00 0.00 0.00 71- 72 229.2271 (E ) 3.46 0.00 0.00 3.46 0.00 3.46 73- 75 236.8455 (F ) 0.00 21.41 21.40 0.00 21.41 0.00 76- 78 248.9112 (F ) 0.00 0.10 0.10 0.00 0.10 0.00 79- 80 258.4076 (E ) 7.78 0.00 0.00 7.78 0.00 7.77 81- 83 467.8713 (F ) 0.00 19.63 19.62 0.00 19.63 0.00 84- 85 478.6688 (E ) 1.27 0.00 0.00 1.27 0.00 1.27 86- 88 510.4754 (F ) 0.00 5.69 5.68 0.00 5.69 0.00 89- 91 532.4177 (F ) 0.00 3.24 3.24 0.00 3.24 0.00 92- 92 548.3187 (A ) 11.98 0.00 0.00 11.97 0.00 11.97 93- 95 552.5669 (F ) 0.00 3.99 3.99 0.00 3.99 0.00 96- 98 563.7071 (F ) 0.00 0.72 0.72 0.00 0.72 0.00 99- 100 570.2721 (E ) 2.30 0.00 0.00 2.30 0.00 2.30 101- 101 646.9221 (A ) 25.76 0.00 0.00 25.76 0.00 25.76 102- 104 648.3403 (F ) 0.00 1.81 1.81 0.00 1.81 0.00 105- 107 2548.7223 (F ) 0.00 33.81 33.81 0.00 33.81 0.00 108- 108 2549.3077 (A ) 1000.00 0.00 0.00 1000.00 0.00 1000.00 ****************************************************************************** * CALCULATION OF INFRARED ABSORBANCE / REFLECTANCE SPECTRA, REFRACTIVE INDEX * * AND DIELECTRIC FUNCTION BASED ON THE CLASSICAL DISPERSION RELATION [1]. * * * * ABSORBANCE SPECTRA ARE AVERAGED OVER THE DIRECTIONS X, Y, Z. THEY REFER TO * * ISOTROPIC RESPONSE. * * * * ALL THE CURVES HAVE BEEN COMPUTED WITH THE FOLLOWING PARAMETERS: * * FREQUENCY RANGE : [ 0.00, 3314.10] CM**(-1) * * STEP SIZE : 1.00 CM**(-1) NUMBER OF POINTS : 3316 * * DAMPING FACTOR: 16.00 CM**(-1) * * * * OUTPUT WRITTEN IN FILE IRSPEC.DAT: * * COLUMN 1: FREQ (CM**-1) * * COLUMN 2: WAVELEN (NM) * * COLUMN 3: ABSORB - RAW SPECTRUM WITH I(KM/MOL) AND LORENTZIAN PEAKS * * * * WARNING: DIELECTRIC CONSTANT NOT GIVEN IN INPUT. * * OUTPUT IS LIMITED TO FIRST THREE COLUMNS OF FILE IRSPEC.DAT. * * * * BIBLIOGRAPHY FOR THE METHOD: * * [1] J. Decius, R. Hexter, Molecular Vibrations in Crystals. * * 1977, McGraw-Hill, New York. * * [2] C.F. Bohren, D. Huffman, Absorption and Scattering of Light by Small * * Particles. 1983, Wiley-Interscience Publication, New York, p. 356. * * BIBLIOGRAPHY FOR APPLICATIONS: * * [3] A.M. Ferrari, L. Valenzano, A. Meyer, R. Orlando, R. Dovesi, * * Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra * * of Fe3Al2Si3O12 Almandine. J. Phys. Chem. A 113, 11289-11294 (2009). * * [4] R. Dovesi, M. De La Pierre, A.M. Ferrari, F. Pascale, L. Maschio, * * C.M. Zicovich-Wilson, The IR vibrational properties of six members * * of the garnet family: A quantum mechanical ab initio study. * * Am. Miner. 96, 1787-1798 (2011). * * [5] R. Demichelis, H. Suto, Y. Noel et al., The infrared spectrum of * * ortho-enstatite from reflectance experiments and first-principle * * simulations. Mon. Not. R. Astron. Soc. 420, 147-154 (2012). * ****************************************************************************** ****************************************************************************** * CALCULATION OF THE RAMAN SPECTRA * * OF POLYCRYSTALLINE POWDERS AND SINGLE CRYSTALS * * * * TRANSVERSE OPTICAL MODES HAVE BEEN USED. * * ALL THE CURVES HAVE BEEN COMPUTED BY DESCRIBING EACH PEAK WITH A * * PSEUDO-VOIGT FUNCTION PV: * * PV = ETA*LOR + (1-ETA)*GAU * * * * NOTE THAT: ETA=1 GIVES THE PURE LORENTZIAN PEAK * * ETA=0 GIVES THE PURE GAUSSIAN PEAK * * * * THE FOLLOWING PARAMETERS HAVE BEEN USED: * * FREQUENCY RANGE : [ 0.00, 3314.10] CM**(-1) * * STEP SIZE : 1.00 CM**(-1) NUMBER OF POINTS : 3316 * * DAMPING FACTOR: 16.00 CM**(-1) ETA FACTOR : 0.50 * * * * OUTPUT WRITTEN IN FILE RAMSPEC.DAT: * * * * COLUMN 1: FREQ (CM**-1) * * COLUMN 2: POLYCRYSTALLINE - total * * COLUMN 3: POLYCRYSTALLINE - parallel polarisation * * COLUMN 4: POLYCRYSTALLINE - perpendicular polarisation * * COLUMNS 5-10: SINGLE CRYSTAL - xx, xy, xz, yy, yz, zz polarisations * * * ****************************************************************************** NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES FREQ(CM**-1) 0.00 0.00 0.00 36.32 36.32 36.51 AT. 1 U X 0.0000 0.0256 0.0000 0.0022 -0.0419 -0.0186 Y 0.0000 0.0000 0.0256 -0.0374 0.0191 0.0459 Z 0.0256 0.0000 0.0000 0.0352 0.0229 -0.0016 AT. 2 U X 0.0000 0.0256 0.0000 -0.0022 0.0419 0.0186 Y 0.0000 0.0000 0.0256 0.0374 -0.0191 -0.0459 Z 0.0256 0.0000 0.0000 0.0352 0.0229 -0.0016 AT. 3 U X 0.0000 0.0256 0.0000 0.0022 -0.0419 0.0186 Y 0.0000 0.0000 0.0256 0.0374 -0.0191 0.0459 Z 0.0256 0.0000 0.0000 -0.0352 -0.0229 -0.0016 AT. 4 U X 0.0000 0.0256 0.0000 -0.0022 0.0419 -0.0186 Y 0.0000 0.0000 0.0256 -0.0374 0.0191 -0.0459 Z 0.0256 0.0000 0.0000 -0.0352 -0.0229 -0.0016 AT. 5 F X 0.0000 0.0256 0.0000 0.0014 -0.0245 -0.0271 Y 0.0000 0.0000 0.0256 -0.0203 0.0206 0.0271 Z 0.0256 0.0000 0.0000 0.0234 0.0277 0.0082 AT. 6 F X 0.0000 0.0256 0.0000 -0.0014 0.0245 0.0271 Y 0.0000 0.0000 0.0256 0.0203 -0.0206 -0.0271 Z 0.0256 0.0000 0.0000 0.0234 0.0277 0.0082 AT. 7 F X 0.0000 0.0256 0.0000 0.0014 -0.0245 0.0271 Y 0.0000 0.0000 0.0256 0.0203 -0.0206 0.0271 Z 0.0256 0.0000 0.0000 -0.0234 -0.0277 0.0082 AT. 8 F X 0.0000 0.0256 0.0000 -0.0014 0.0245 -0.0271 Y 0.0000 0.0000 0.0256 -0.0203 0.0206 -0.0271 Z 0.0256 0.0000 0.0000 -0.0234 -0.0277 0.0082 AT. 9 F X 0.0000 0.0256 0.0000 0.0123 -0.0341 -0.0261 Y 0.0000 0.0000 0.0256 -0.0219 0.0111 0.0199 Z 0.0256 0.0000 0.0000 0.0280 0.0073 -0.0058 AT. 10 F X 0.0000 0.0256 0.0000 -0.0077 -0.0279 -0.0026 Y 0.0000 0.0000 0.0256 -0.0357 0.0064 0.0384 Z 0.0256 0.0000 0.0000 0.0205 0.0134 0.0078 AT. 11 F X 0.0000 0.0256 0.0000 -0.0123 0.0341 0.0261 Y 0.0000 0.0000 0.0256 0.0219 -0.0111 -0.0199 Z 0.0256 0.0000 0.0000 0.0280 0.0073 -0.0058 AT. 12 F X 0.0000 0.0256 0.0000 0.0077 0.0279 -0.0026 Y 0.0000 0.0000 0.0256 -0.0357 0.0064 -0.0384 Z 0.0256 0.0000 0.0000 -0.0205 -0.0134 0.0078 AT. 13 F X 0.0000 0.0256 0.0000 0.0123 -0.0341 0.0261 Y 0.0000 0.0000 0.0256 0.0219 -0.0111 0.0199 Z 0.0256 0.0000 0.0000 -0.0280 -0.0073 -0.0058 AT. 14 F X 0.0000 0.0256 0.0000 0.0077 0.0279 0.0026 Y 0.0000 0.0000 0.0256 0.0357 -0.0064 -0.0384 Z 0.0256 0.0000 0.0000 0.0205 0.0134 0.0078 AT. 15 F X 0.0000 0.0256 0.0000 -0.0123 0.0341 -0.0261 Y 0.0000 0.0000 0.0256 -0.0219 0.0111 -0.0199 Z 0.0256 0.0000 0.0000 -0.0280 -0.0073 -0.0058 AT. 16 F X 0.0000 0.0256 0.0000 -0.0077 -0.0279 0.0026 Y 0.0000 0.0000 0.0256 0.0357 -0.0064 0.0384 Z 0.0256 0.0000 0.0000 -0.0205 -0.0134 0.0078 AT. 17 F X 0.0000 0.0256 0.0000 -0.0034 -0.0192 -0.0166 Y 0.0000 0.0000 0.0256 -0.0167 0.0241 0.0397 Z 0.0256 0.0000 0.0000 0.0208 0.0267 0.0022 AT. 18 F X 0.0000 0.0256 0.0000 0.0034 0.0192 0.0166 Y 0.0000 0.0000 0.0256 0.0167 -0.0241 -0.0397 Z 0.0256 0.0000 0.0000 0.0208 0.0267 0.0022 AT. 19 F X 0.0000 0.0256 0.0000 -0.0034 -0.0192 0.0166 Y 0.0000 0.0000 0.0256 0.0167 -0.0241 0.0397 Z 0.0256 0.0000 0.0000 -0.0208 -0.0267 0.0022 AT. 20 F X 0.0000 0.0256 0.0000 0.0034 0.0192 -0.0166 Y 0.0000 0.0000 0.0256 -0.0167 0.0241 -0.0397 Z 0.0256 0.0000 0.0000 -0.0208 -0.0267 0.0022 AT. 21 F X 0.0000 0.0256 0.0000 0.0127 -0.0314 -0.0224 Y 0.0000 0.0000 0.0256 -0.0149 0.0126 0.0190 Z 0.0256 0.0000 0.0000 0.0293 0.0024 -0.0099 AT. 22 F X 0.0000 0.0256 0.0000 -0.0126 -0.0266 0.0011 Y 0.0000 0.0000 0.0256 -0.0335 0.0046 0.0337 Z 0.0256 0.0000 0.0000 0.0184 0.0066 0.0001 AT. 23 F X 0.0000 0.0256 0.0000 -0.0127 0.0314 0.0224 Y 0.0000 0.0000 0.0256 0.0149 -0.0126 -0.0190 Z 0.0256 0.0000 0.0000 0.0293 0.0024 -0.0099 AT. 24 F X 0.0000 0.0256 0.0000 0.0126 0.0266 0.0011 Y 0.0000 0.0000 0.0256 -0.0335 0.0046 -0.0337 Z 0.0256 0.0000 0.0000 -0.0184 -0.0066 0.0001 AT. 25 F X 0.0000 0.0256 0.0000 0.0127 -0.0314 0.0224 Y 0.0000 0.0000 0.0256 0.0149 -0.0126 0.0190 Z 0.0256 0.0000 0.0000 -0.0293 -0.0024 -0.0099 AT. 26 F X 0.0000 0.0256 0.0000 0.0126 0.0266 -0.0011 Y 0.0000 0.0000 0.0256 0.0335 -0.0046 -0.0337 Z 0.0256 0.0000 0.0000 0.0184 0.0066 0.0001 AT. 27 F X 0.0000 0.0256 0.0000 -0.0127 0.0314 -0.0224 Y 0.0000 0.0000 0.0256 -0.0149 0.0126 -0.0190 Z 0.0256 0.0000 0.0000 -0.0293 -0.0024 -0.0099 AT. 28 F X 0.0000 0.0256 0.0000 -0.0126 -0.0266 -0.0011 Y 0.0000 0.0000 0.0256 0.0335 -0.0046 0.0337 Z 0.0256 0.0000 0.0000 -0.0184 -0.0066 0.0001 AT. 29 N X 0.0000 0.0256 0.0000 -0.0220 -0.0229 -0.0481 Y 0.0000 0.0000 0.0256 -0.0088 0.0305 -0.0089 Z 0.0256 0.0000 0.0000 -0.0308 0.0076 0.0163 AT. 30 N X 0.0000 0.0256 0.0000 0.0220 0.0229 0.0481 Y 0.0000 0.0000 0.0256 0.0088 -0.0305 0.0089 Z 0.0256 0.0000 0.0000 -0.0308 0.0076 0.0163 AT. 31 N X 0.0000 0.0256 0.0000 -0.0220 -0.0229 0.0481 Y 0.0000 0.0000 0.0256 0.0088 -0.0305 -0.0089 Z 0.0256 0.0000 0.0000 0.0308 -0.0076 0.0163 AT. 32 N X 0.0000 0.0256 0.0000 0.0220 0.0229 -0.0481 Y 0.0000 0.0000 0.0256 -0.0088 0.0305 0.0089 Z 0.0256 0.0000 0.0000 0.0308 -0.0076 0.0163 AT. 33 O X 0.0000 0.0256 0.0000 -0.0269 -0.0240 -0.0526 Y 0.0000 0.0000 0.0256 -0.0073 0.0353 -0.0144 Z 0.0256 0.0000 0.0000 -0.0342 0.0113 0.0071 AT. 34 O X 0.0000 0.0256 0.0000 0.0269 0.0240 0.0526 Y 0.0000 0.0000 0.0256 0.0073 -0.0353 0.0144 Z 0.0256 0.0000 0.0000 -0.0342 0.0113 0.0071 AT. 35 O X 0.0000 0.0256 0.0000 -0.0269 -0.0240 0.0526 Y 0.0000 0.0000 0.0256 0.0073 -0.0353 -0.0144 Z 0.0256 0.0000 0.0000 0.0342 -0.0113 0.0071 AT. 36 O X 0.0000 0.0256 0.0000 0.0269 0.0240 -0.0526 Y 0.0000 0.0000 0.0256 -0.0073 0.0353 0.0144 Z 0.0256 0.0000 0.0000 0.0342 -0.0113 0.0071 FREQ(CM**-1) 36.51 36.51 50.02 50.02 50.02 58.92 AT. 1 U X -0.0016 0.0459 0.0015 0.0371 0.0179 0.0223 Y -0.0186 -0.0016 0.0371 0.0179 0.0015 0.0223 Z 0.0459 -0.0186 0.0179 0.0015 0.0371 0.0223 AT. 2 U X -0.0016 0.0459 0.0015 -0.0371 0.0179 -0.0223 Y -0.0186 -0.0016 0.0371 -0.0179 0.0015 -0.0223 Z -0.0459 0.0186 -0.0179 0.0015 -0.0371 0.0223 AT. 3 U X -0.0016 -0.0459 0.0015 -0.0371 -0.0179 0.0223 Y 0.0186 -0.0016 -0.0371 0.0179 0.0015 -0.0223 Z -0.0459 -0.0186 -0.0179 0.0015 0.0371 -0.0223 AT. 4 U X -0.0016 -0.0459 0.0015 0.0371 -0.0179 -0.0223 Y 0.0186 -0.0016 -0.0371 -0.0179 0.0015 0.0223 Z 0.0459 0.0186 0.0179 0.0015 -0.0371 -0.0223 AT. 5 F X 0.0078 0.0199 0.0032 0.0319 0.0078 0.0077 Y -0.0026 -0.0058 0.0321 0.0090 -0.0090 0.0090 Z 0.0384 -0.0261 0.0231 0.0065 0.0422 0.0262 AT. 6 F X 0.0078 0.0199 0.0032 -0.0319 0.0078 -0.0077 Y -0.0026 -0.0058 0.0321 -0.0090 -0.0090 -0.0090 Z -0.0384 0.0261 -0.0231 0.0065 -0.0422 0.0262 AT. 7 F X 0.0078 -0.0199 0.0032 -0.0319 -0.0078 0.0077 Y 0.0026 -0.0058 -0.0321 0.0090 -0.0090 -0.0090 Z -0.0384 -0.0261 -0.0231 0.0065 0.0422 -0.0262 AT. 8 F X 0.0078 -0.0199 0.0032 0.0319 -0.0078 -0.0077 Y 0.0026 -0.0058 -0.0321 -0.0090 -0.0090 0.0090 Z 0.0384 0.0261 0.0231 0.0065 -0.0422 -0.0262 AT. 9 F X 0.0082 0.0384 0.0065 0.0422 0.0231 0.0262 Y -0.0271 0.0078 0.0319 0.0078 0.0032 0.0077 Z 0.0271 -0.0026 0.0090 -0.0090 0.0321 0.0090 AT. 10 F X -0.0058 0.0271 -0.0090 0.0321 0.0090 0.0090 Y -0.0261 0.0082 0.0422 0.0231 0.0065 0.0262 Z 0.0199 -0.0271 0.0078 0.0032 0.0319 0.0077 AT. 11 F X 0.0082 0.0384 0.0065 -0.0422 0.0231 -0.0262 Y -0.0271 0.0078 0.0319 -0.0078 0.0032 -0.0077 Z -0.0271 0.0026 -0.0090 -0.0090 -0.0321 0.0090 AT. 12 F X -0.0058 -0.0271 -0.0090 0.0321 -0.0090 -0.0090 Y 0.0261 0.0082 -0.0422 -0.0231 0.0065 0.0262 Z 0.0199 0.0271 0.0078 0.0032 -0.0319 -0.0077 AT. 13 F X 0.0082 -0.0384 0.0065 -0.0422 -0.0231 0.0262 Y 0.0271 0.0078 -0.0319 0.0078 0.0032 -0.0077 Z -0.0271 -0.0026 -0.0090 -0.0090 0.0321 -0.0090 AT. 14 F X -0.0058 0.0271 -0.0090 -0.0321 0.0090 -0.0090 Y -0.0261 0.0082 0.0422 -0.0231 0.0065 -0.0262 Z -0.0199 0.0271 -0.0078 0.0032 -0.0319 0.0077 AT. 15 F X 0.0082 -0.0384 0.0065 0.0422 -0.0231 -0.0262 Y 0.0271 0.0078 -0.0319 -0.0078 0.0032 0.0077 Z 0.0271 0.0026 0.0090 -0.0090 -0.0321 -0.0090 AT. 16 F X -0.0058 -0.0271 -0.0090 -0.0321 -0.0090 0.0090 Y 0.0261 0.0082 -0.0422 0.0231 0.0065 -0.0262 Z -0.0199 -0.0271 -0.0078 0.0032 0.0319 -0.0077 AT. 17 F X 0.0001 0.0190 0.0108 0.0340 0.0069 0.0115 Y 0.0011 -0.0099 0.0362 0.0116 -0.0011 0.0167 Z 0.0337 -0.0224 0.0228 0.0058 0.0359 0.0223 AT. 18 F X 0.0001 0.0190 0.0108 -0.0340 0.0069 -0.0115 Y 0.0011 -0.0099 0.0362 -0.0116 -0.0011 -0.0167 Z -0.0337 0.0224 -0.0228 0.0058 -0.0359 0.0223 AT. 19 F X 0.0001 -0.0190 0.0108 -0.0340 -0.0069 0.0115 Y -0.0011 -0.0099 -0.0362 0.0116 -0.0011 -0.0167 Z -0.0337 -0.0224 -0.0228 0.0058 0.0359 -0.0223 AT. 20 F X 0.0001 -0.0190 0.0108 0.0340 -0.0069 -0.0115 Y -0.0011 -0.0099 -0.0362 -0.0116 -0.0011 0.0167 Z 0.0337 0.0224 0.0228 0.0058 -0.0359 -0.0223 AT. 21 F X 0.0022 0.0337 0.0058 0.0359 0.0228 0.0223 Y -0.0166 0.0001 0.0340 0.0069 0.0108 0.0115 Z 0.0397 0.0011 0.0116 -0.0011 0.0362 0.0167 AT. 22 F X -0.0099 0.0397 -0.0011 0.0362 0.0116 0.0167 Y -0.0224 0.0022 0.0359 0.0228 0.0058 0.0223 Z 0.0190 -0.0166 0.0069 0.0108 0.0340 0.0115 AT. 23 F X 0.0022 0.0337 0.0058 -0.0359 0.0228 -0.0223 Y -0.0166 0.0001 0.0340 -0.0069 0.0108 -0.0115 Z -0.0397 -0.0011 -0.0116 -0.0011 -0.0362 0.0167 AT. 24 F X -0.0099 -0.0397 -0.0011 0.0362 -0.0116 -0.0167 Y 0.0224 0.0022 -0.0359 -0.0228 0.0058 0.0223 Z 0.0190 0.0166 0.0069 0.0108 -0.0340 -0.0115 AT. 25 F X 0.0022 -0.0337 0.0058 -0.0359 -0.0228 0.0223 Y 0.0166 0.0001 -0.0340 0.0069 0.0108 -0.0115 Z -0.0397 0.0011 -0.0116 -0.0011 0.0362 -0.0167 AT. 26 F X -0.0099 0.0397 -0.0011 -0.0362 0.0116 -0.0167 Y -0.0224 0.0022 0.0359 -0.0228 0.0058 -0.0223 Z -0.0190 0.0166 -0.0069 0.0108 -0.0340 0.0115 AT. 27 F X 0.0022 -0.0337 0.0058 0.0359 -0.0228 -0.0223 Y 0.0166 0.0001 -0.0340 -0.0069 0.0108 0.0115 Z 0.0397 -0.0011 0.0116 -0.0011 -0.0362 -0.0167 AT. 28 F X -0.0099 -0.0397 -0.0011 -0.0362 -0.0116 0.0167 Y 0.0224 0.0022 -0.0359 0.0228 0.0058 -0.0223 Z -0.0190 -0.0166 -0.0069 0.0108 0.0340 -0.0115 AT. 29 N X 0.0163 0.0089 -0.0245 0.0001 -0.0152 -0.0251 Y 0.0481 0.0163 -0.0001 0.0152 -0.0245 -0.0251 Z -0.0089 -0.0481 0.0152 -0.0245 0.0001 0.0251 AT. 30 N X 0.0163 0.0089 -0.0245 -0.0001 -0.0152 0.0251 Y 0.0481 0.0163 -0.0001 -0.0152 -0.0245 0.0251 Z 0.0089 0.0481 -0.0152 -0.0245 -0.0001 0.0251 AT. 31 N X 0.0163 -0.0089 -0.0245 -0.0001 0.0152 -0.0251 Y -0.0481 0.0163 0.0001 0.0152 -0.0245 0.0251 Z 0.0089 -0.0481 -0.0152 -0.0245 0.0001 -0.0251 AT. 32 N X 0.0163 -0.0089 -0.0245 0.0001 0.0152 0.0251 Y -0.0481 0.0163 0.0001 -0.0152 -0.0245 -0.0251 Z -0.0089 0.0481 0.0152 -0.0245 -0.0001 -0.0251 AT. 33 O X 0.0071 0.0144 -0.0202 0.0084 -0.0117 -0.0252 Y 0.0526 0.0071 -0.0084 0.0117 -0.0202 -0.0252 Z -0.0144 -0.0526 0.0117 -0.0202 0.0084 0.0252 AT. 34 O X 0.0071 0.0144 -0.0202 -0.0084 -0.0117 0.0252 Y 0.0526 0.0071 -0.0084 -0.0117 -0.0202 0.0252 Z 0.0144 0.0526 -0.0117 -0.0202 -0.0084 0.0252 AT. 35 O X 0.0071 -0.0144 -0.0202 -0.0084 0.0117 -0.0252 Y -0.0526 0.0071 0.0084 0.0117 -0.0202 0.0252 Z 0.0144 -0.0526 -0.0117 -0.0202 0.0084 -0.0252 AT. 36 O X 0.0071 -0.0144 -0.0202 0.0084 0.0117 0.0252 Y -0.0526 0.0071 0.0084 -0.0117 -0.0202 -0.0252 Z -0.0144 0.0526 0.0117 -0.0202 -0.0084 -0.0252 FREQ(CM**-1) 78.30 78.30 78.30 104.82 104.82 104.82 AT. 1 U X -0.0018 0.0001 0.0003 0.0062 0.0021 -0.0023 Y 0.0003 -0.0018 0.0001 -0.0023 0.0062 0.0021 Z 0.0001 0.0003 -0.0018 0.0021 -0.0023 0.0062 AT. 2 U X 0.0018 0.0001 0.0003 -0.0062 0.0021 -0.0023 Y -0.0003 -0.0018 0.0001 0.0023 0.0062 0.0021 Z 0.0001 -0.0003 0.0018 0.0021 0.0023 -0.0062 AT. 3 U X 0.0018 0.0001 -0.0003 -0.0062 0.0021 0.0023 Y 0.0003 0.0018 0.0001 -0.0023 -0.0062 0.0021 Z 0.0001 -0.0003 -0.0018 0.0021 0.0023 0.0062 AT. 4 U X -0.0018 0.0001 -0.0003 0.0062 0.0021 0.0023 Y -0.0003 0.0018 0.0001 0.0023 -0.0062 0.0021 Z 0.0001 0.0003 0.0018 0.0021 -0.0023 -0.0062 AT. 5 F X 0.0139 -0.0096 -0.0065 -0.0073 0.0033 -0.0112 Y -0.0344 -0.0312 -0.0585 0.0108 0.0229 0.0416 Z 0.0332 0.0169 0.0366 -0.0173 -0.0181 -0.0258 AT. 6 F X -0.0139 -0.0096 -0.0065 0.0073 0.0033 -0.0112 Y 0.0344 -0.0312 -0.0585 -0.0108 0.0229 0.0416 Z 0.0332 -0.0169 -0.0366 -0.0173 0.0181 0.0258 AT. 7 F X -0.0139 -0.0096 0.0065 0.0073 0.0033 0.0112 Y -0.0344 0.0312 -0.0585 0.0108 -0.0229 0.0416 Z 0.0332 -0.0169 0.0366 -0.0173 0.0181 -0.0258 AT. 8 F X 0.0139 -0.0096 0.0065 -0.0073 0.0033 0.0112 Y 0.0344 0.0312 -0.0585 -0.0108 -0.0229 0.0416 Z 0.0332 0.0169 -0.0366 -0.0173 -0.0181 0.0258 AT. 9 F X 0.0366 0.0332 0.0169 -0.0258 -0.0173 -0.0181 Y -0.0065 0.0139 -0.0096 -0.0112 -0.0073 0.0033 Z -0.0585 -0.0344 -0.0312 0.0416 0.0108 0.0229 AT. 10 F X -0.0312 -0.0585 -0.0344 0.0229 0.0416 0.0108 Y 0.0169 0.0366 0.0332 -0.0181 -0.0258 -0.0173 Z -0.0096 -0.0065 0.0139 0.0033 -0.0112 -0.0073 AT. 11 F X -0.0366 0.0332 0.0169 0.0258 -0.0173 -0.0181 Y 0.0065 0.0139 -0.0096 0.0112 -0.0073 0.0033 Z -0.0585 0.0344 0.0312 0.0416 -0.0108 -0.0229 AT. 12 F X -0.0312 -0.0585 0.0344 0.0229 0.0416 -0.0108 Y -0.0169 -0.0366 0.0332 0.0181 0.0258 -0.0173 Z -0.0096 -0.0065 -0.0139 0.0033 -0.0112 0.0073 AT. 13 F X -0.0366 0.0332 -0.0169 0.0258 -0.0173 0.0181 Y -0.0065 -0.0139 -0.0096 -0.0112 0.0073 0.0033 Z -0.0585 0.0344 -0.0312 0.0416 -0.0108 0.0229 AT. 14 F X 0.0312 -0.0585 -0.0344 -0.0229 0.0416 0.0108 Y -0.0169 0.0366 0.0332 0.0181 -0.0258 -0.0173 Z -0.0096 0.0065 -0.0139 0.0033 0.0112 0.0073 AT. 15 F X 0.0366 0.0332 -0.0169 -0.0258 -0.0173 0.0181 Y 0.0065 -0.0139 -0.0096 0.0112 0.0073 0.0033 Z -0.0585 -0.0344 0.0312 0.0416 0.0108 -0.0229 AT. 16 F X 0.0312 -0.0585 0.0344 -0.0229 0.0416 -0.0108 Y 0.0169 -0.0366 0.0332 -0.0181 0.0258 -0.0173 Z -0.0096 0.0065 0.0139 0.0033 0.0112 -0.0073 AT. 17 F X -0.0200 0.0084 0.0033 -0.0153 -0.0492 0.0409 Y 0.0372 0.0242 0.0662 0.0417 -0.0068 0.0387 Z -0.0331 -0.0139 -0.0458 -0.0398 -0.0152 -0.0027 AT. 18 F X 0.0200 0.0084 0.0033 0.0153 -0.0492 0.0409 Y -0.0372 0.0242 0.0662 -0.0417 -0.0068 0.0387 Z -0.0331 0.0139 0.0458 -0.0398 0.0152 0.0027 AT. 19 F X 0.0200 0.0084 -0.0033 0.0153 -0.0492 -0.0409 Y 0.0372 -0.0242 0.0662 0.0417 0.0068 0.0387 Z -0.0331 0.0139 -0.0458 -0.0398 0.0152 -0.0027 AT. 20 F X -0.0200 0.0084 -0.0033 -0.0153 -0.0492 -0.0409 Y -0.0372 -0.0242 0.0662 -0.0417 0.0068 0.0387 Z -0.0331 -0.0139 0.0458 -0.0398 -0.0152 0.0027 AT. 21 F X -0.0458 -0.0331 -0.0139 -0.0027 -0.0398 -0.0152 Y 0.0033 -0.0200 0.0084 0.0409 -0.0153 -0.0492 Z 0.0662 0.0372 0.0242 0.0387 0.0417 -0.0068 AT. 22 F X 0.0242 0.0662 0.0372 -0.0068 0.0387 0.0417 Y -0.0139 -0.0458 -0.0331 -0.0152 -0.0027 -0.0398 Z 0.0084 0.0033 -0.0200 -0.0492 0.0409 -0.0153 AT. 23 F X 0.0458 -0.0331 -0.0139 0.0027 -0.0398 -0.0152 Y -0.0033 -0.0200 0.0084 -0.0409 -0.0153 -0.0492 Z 0.0662 -0.0372 -0.0242 0.0387 -0.0417 0.0068 AT. 24 F X 0.0242 0.0662 -0.0372 -0.0068 0.0387 -0.0417 Y 0.0139 0.0458 -0.0331 0.0152 0.0027 -0.0398 Z 0.0084 0.0033 0.0200 -0.0492 0.0409 0.0153 AT. 25 F X 0.0458 -0.0331 0.0139 0.0027 -0.0398 0.0152 Y 0.0033 0.0200 0.0084 0.0409 0.0153 -0.0492 Z 0.0662 -0.0372 0.0242 0.0387 -0.0417 -0.0068 AT. 26 F X -0.0242 0.0662 0.0372 0.0068 0.0387 0.0417 Y 0.0139 -0.0458 -0.0331 0.0152 -0.0027 -0.0398 Z 0.0084 -0.0033 0.0200 -0.0492 -0.0409 0.0153 AT. 27 F X -0.0458 -0.0331 0.0139 -0.0027 -0.0398 0.0152 Y -0.0033 0.0200 0.0084 -0.0409 0.0153 -0.0492 Z 0.0662 0.0372 -0.0242 0.0387 0.0417 0.0068 AT. 28 F X -0.0242 0.0662 -0.0372 0.0068 0.0387 -0.0417 Y -0.0139 0.0458 -0.0331 -0.0152 0.0027 -0.0398 Z 0.0084 -0.0033 -0.0200 -0.0492 -0.0409 -0.0153 AT. 29 N X 0.0155 -0.0162 0.0017 -0.0220 0.0035 -0.0260 Y -0.0017 -0.0155 -0.0162 0.0260 0.0220 0.0035 Z -0.0162 -0.0017 0.0155 0.0035 0.0260 -0.0220 AT. 30 N X -0.0155 -0.0162 0.0017 0.0220 0.0035 -0.0260 Y 0.0017 -0.0155 -0.0162 -0.0260 0.0220 0.0035 Z -0.0162 0.0017 -0.0155 0.0035 -0.0260 0.0220 AT. 31 N X -0.0155 -0.0162 -0.0017 0.0220 0.0035 0.0260 Y -0.0017 0.0155 -0.0162 0.0260 -0.0220 0.0035 Z -0.0162 0.0017 0.0155 0.0035 -0.0260 -0.0220 AT. 32 N X 0.0155 -0.0162 -0.0017 -0.0220 0.0035 0.0260 Y 0.0017 0.0155 -0.0162 -0.0260 -0.0220 0.0035 Z -0.0162 -0.0017 -0.0155 0.0035 0.0260 0.0220 AT. 33 O X 0.0010 0.0048 -0.0336 -0.0166 -0.0074 -0.0100 Y 0.0336 -0.0010 0.0048 0.0100 0.0166 -0.0074 Z 0.0048 0.0336 0.0010 -0.0074 0.0100 -0.0166 AT. 34 O X -0.0010 0.0048 -0.0336 0.0166 -0.0074 -0.0100 Y -0.0336 -0.0010 0.0048 -0.0100 0.0166 -0.0074 Z 0.0048 -0.0336 -0.0010 -0.0074 -0.0100 0.0166 AT. 35 O X -0.0010 0.0048 0.0336 0.0166 -0.0074 0.0100 Y 0.0336 0.0010 0.0048 0.0100 -0.0166 -0.0074 Z 0.0048 -0.0336 0.0010 -0.0074 -0.0100 -0.0166 AT. 36 O X 0.0010 0.0048 0.0336 -0.0166 -0.0074 0.0100 Y -0.0336 0.0010 0.0048 -0.0100 -0.0166 -0.0074 Z 0.0048 0.0336 -0.0010 -0.0074 0.0100 0.0166 FREQ(CM**-1) 110.37 112.28 112.28 112.28 118.00 118.00 AT. 1 U X 0.0037 -0.0003 0.0027 -0.0039 0.0009 0.0001 Y 0.0037 0.0027 -0.0039 -0.0003 -0.0021 0.0009 Z 0.0037 -0.0039 -0.0003 0.0027 0.0001 -0.0021 AT. 2 U X -0.0037 -0.0003 -0.0027 -0.0039 -0.0009 0.0001 Y -0.0037 0.0027 0.0039 -0.0003 0.0021 0.0009 Z 0.0037 0.0039 -0.0003 -0.0027 0.0001 0.0021 AT. 3 U X 0.0037 -0.0003 -0.0027 0.0039 -0.0009 0.0001 Y -0.0037 -0.0027 -0.0039 -0.0003 -0.0021 -0.0009 Z -0.0037 0.0039 -0.0003 0.0027 0.0001 0.0021 AT. 4 U X -0.0037 -0.0003 0.0027 0.0039 0.0009 0.0001 Y 0.0037 -0.0027 0.0039 -0.0003 0.0021 -0.0009 Z -0.0037 -0.0039 -0.0003 -0.0027 0.0001 -0.0021 AT. 5 F X 0.0182 0.0314 -0.0142 0.0045 0.0116 -0.0007 Y 0.0126 -0.0086 -0.0455 -0.0065 0.0039 0.0351 Z 0.0030 0.0186 0.0225 0.0093 -0.0003 -0.0333 AT. 6 F X -0.0182 0.0314 0.0142 0.0045 -0.0116 -0.0007 Y -0.0126 -0.0086 0.0455 -0.0065 -0.0039 0.0351 Z 0.0030 -0.0186 0.0225 -0.0093 -0.0003 0.0333 AT. 7 F X 0.0182 0.0314 0.0142 -0.0045 -0.0116 -0.0007 Y -0.0126 0.0086 -0.0455 -0.0065 0.0039 -0.0351 Z -0.0030 -0.0186 0.0225 0.0093 -0.0003 0.0333 AT. 8 F X -0.0182 0.0314 -0.0142 -0.0045 0.0116 -0.0007 Y 0.0126 0.0086 0.0455 -0.0065 -0.0039 -0.0351 Z -0.0030 0.0186 0.0225 -0.0093 -0.0003 -0.0333 AT. 9 F X 0.0030 0.0225 0.0093 0.0186 0.0241 -0.0003 Y 0.0182 -0.0142 0.0045 0.0314 -0.0145 0.0116 Z 0.0126 -0.0455 -0.0065 -0.0086 -0.0379 0.0039 AT. 10 F X 0.0126 -0.0065 -0.0086 -0.0455 0.0351 -0.0379 Y 0.0030 0.0093 0.0186 0.0225 -0.0333 0.0241 Z 0.0182 0.0045 0.0314 -0.0142 -0.0007 -0.0145 AT. 11 F X -0.0030 0.0225 -0.0093 0.0186 -0.0241 -0.0003 Y -0.0182 -0.0142 -0.0045 0.0314 0.0145 0.0116 Z 0.0126 0.0455 -0.0065 0.0086 -0.0379 -0.0039 AT. 12 F X -0.0126 -0.0065 -0.0086 0.0455 0.0351 -0.0379 Y 0.0030 -0.0093 -0.0186 0.0225 0.0333 -0.0241 Z -0.0182 0.0045 0.0314 0.0142 -0.0007 -0.0145 AT. 13 F X 0.0030 0.0225 -0.0093 -0.0186 -0.0241 -0.0003 Y -0.0182 0.0142 0.0045 0.0314 -0.0145 -0.0116 Z -0.0126 0.0455 -0.0065 -0.0086 -0.0379 -0.0039 AT. 14 F X -0.0126 -0.0065 0.0086 -0.0455 -0.0351 -0.0379 Y -0.0030 0.0093 -0.0186 0.0225 0.0333 0.0241 Z 0.0182 -0.0045 0.0314 0.0142 -0.0007 0.0145 AT. 15 F X -0.0030 0.0225 0.0093 -0.0186 0.0241 -0.0003 Y 0.0182 0.0142 -0.0045 0.0314 0.0145 -0.0116 Z -0.0126 -0.0455 -0.0065 0.0086 -0.0379 0.0039 AT. 16 F X 0.0126 -0.0065 0.0086 0.0455 -0.0351 -0.0379 Y -0.0030 -0.0093 0.0186 0.0225 -0.0333 -0.0241 Z -0.0182 -0.0045 0.0314 -0.0142 -0.0007 0.0145 AT. 17 F X 0.0204 -0.0317 0.0258 -0.0015 -0.0338 0.0125 Y 0.0003 0.0051 0.0327 -0.0323 -0.0223 -0.0073 Z 0.0129 -0.0192 -0.0173 0.0261 -0.0007 0.0080 AT. 18 F X -0.0204 -0.0317 -0.0258 -0.0015 0.0338 0.0125 Y -0.0003 0.0051 -0.0327 -0.0323 0.0223 -0.0073 Z 0.0129 0.0192 -0.0173 -0.0261 -0.0007 -0.0080 AT. 19 F X 0.0204 -0.0317 -0.0258 0.0015 0.0338 0.0125 Y -0.0003 -0.0051 0.0327 -0.0323 -0.0223 0.0073 Z -0.0129 0.0192 -0.0173 0.0261 -0.0007 -0.0080 AT. 20 F X -0.0204 -0.0317 0.0258 0.0015 -0.0338 0.0125 Y 0.0003 -0.0051 -0.0327 -0.0323 0.0223 0.0073 Z -0.0129 -0.0192 -0.0173 -0.0261 -0.0007 0.0080 AT. 21 F X 0.0129 -0.0173 0.0261 -0.0192 0.0114 -0.0007 Y 0.0204 0.0258 -0.0015 -0.0317 0.0364 -0.0338 Z 0.0003 0.0327 -0.0323 0.0051 0.0066 -0.0223 AT. 22 F X 0.0003 -0.0323 0.0051 0.0327 -0.0073 0.0066 Y 0.0129 0.0261 -0.0192 -0.0173 0.0080 0.0114 Z 0.0204 -0.0015 -0.0317 0.0258 0.0125 0.0364 AT. 23 F X -0.0129 -0.0173 -0.0261 -0.0192 -0.0114 -0.0007 Y -0.0204 0.0258 0.0015 -0.0317 -0.0364 -0.0338 Z 0.0003 -0.0327 -0.0323 -0.0051 0.0066 0.0223 AT. 24 F X -0.0003 -0.0323 0.0051 -0.0327 -0.0073 0.0066 Y 0.0129 -0.0261 0.0192 -0.0173 -0.0080 -0.0114 Z -0.0204 -0.0015 -0.0317 -0.0258 0.0125 0.0364 AT. 25 F X 0.0129 -0.0173 -0.0261 0.0192 -0.0114 -0.0007 Y -0.0204 -0.0258 -0.0015 -0.0317 0.0364 0.0338 Z -0.0003 -0.0327 -0.0323 0.0051 0.0066 0.0223 AT. 26 F X -0.0003 -0.0323 -0.0051 0.0327 0.0073 0.0066 Y -0.0129 0.0261 0.0192 -0.0173 -0.0080 0.0114 Z 0.0204 0.0015 -0.0317 -0.0258 0.0125 -0.0364 AT. 27 F X -0.0129 -0.0173 0.0261 0.0192 0.0114 -0.0007 Y 0.0204 -0.0258 0.0015 -0.0317 -0.0364 0.0338 Z -0.0003 0.0327 -0.0323 -0.0051 0.0066 -0.0223 AT. 28 F X 0.0003 -0.0323 -0.0051 -0.0327 0.0073 0.0066 Y -0.0129 -0.0261 -0.0192 -0.0173 0.0080 -0.0114 Z -0.0204 0.0015 -0.0317 0.0258 0.0125 -0.0364 AT. 29 N X 0.0473 0.0318 -0.0016 0.0470 -0.0532 -0.0096 Y 0.0473 0.0016 -0.0470 0.0318 -0.0380 0.0532 Z -0.0473 -0.0470 0.0318 -0.0016 -0.0096 -0.0380 AT. 30 N X -0.0473 0.0318 0.0016 0.0470 0.0532 -0.0096 Y -0.0473 0.0016 0.0470 0.0318 0.0380 0.0532 Z -0.0473 0.0470 0.0318 0.0016 -0.0096 0.0380 AT. 31 N X 0.0473 0.0318 0.0016 -0.0470 0.0532 -0.0096 Y -0.0473 -0.0016 -0.0470 0.0318 -0.0380 -0.0532 Z 0.0473 0.0470 0.0318 -0.0016 -0.0096 0.0380 AT. 32 N X -0.0473 0.0318 -0.0016 -0.0470 -0.0532 -0.0096 Y 0.0473 -0.0016 0.0470 0.0318 0.0380 -0.0532 Z 0.0473 -0.0470 0.0318 0.0016 -0.0096 -0.0380 AT. 33 O X 0.0474 0.0174 -0.0358 0.0272 -0.0176 0.0318 Y 0.0474 0.0358 -0.0272 0.0174 -0.0326 0.0176 Z -0.0474 -0.0272 0.0174 -0.0358 0.0318 -0.0326 AT. 34 O X -0.0474 0.0174 0.0358 0.0272 0.0176 0.0318 Y -0.0474 0.0358 0.0272 0.0174 0.0326 0.0176 Z -0.0474 0.0272 0.0174 0.0358 0.0318 0.0326 AT. 35 O X 0.0474 0.0174 0.0358 -0.0272 0.0176 0.0318 Y -0.0474 -0.0358 -0.0272 0.0174 -0.0326 -0.0176 Z 0.0474 0.0272 0.0174 -0.0358 0.0318 0.0326 AT. 36 O X -0.0474 0.0174 -0.0358 -0.0272 -0.0176 0.0318 Y 0.0474 -0.0358 0.0272 0.0174 0.0326 -0.0176 Z 0.0474 -0.0272 0.0174 0.0358 0.0318 -0.0326 FREQ(CM**-1) 118.00 120.66 120.66 125.40 125.40 125.40 AT. 1 U X -0.0021 0.0002 -0.0002 0.0014 0.0042 -0.0031 Y 0.0001 -0.0003 -0.0001 0.0042 -0.0031 0.0014 Z 0.0009 0.0001 0.0003 -0.0031 0.0014 0.0042 AT. 2 U X -0.0021 -0.0002 0.0002 0.0014 -0.0042 -0.0031 Y 0.0001 0.0003 0.0001 0.0042 0.0031 0.0014 Z -0.0009 0.0001 0.0003 0.0031 0.0014 -0.0042 AT. 3 U X 0.0021 0.0002 -0.0002 0.0014 -0.0042 0.0031 Y 0.0001 0.0003 0.0001 -0.0042 -0.0031 0.0014 Z 0.0009 -0.0001 -0.0003 0.0031 0.0014 0.0042 AT. 4 U X 0.0021 -0.0002 0.0002 0.0014 0.0042 0.0031 Y 0.0001 -0.0003 -0.0001 -0.0042 0.0031 0.0014 Z -0.0009 -0.0001 -0.0003 -0.0031 0.0014 -0.0042 AT. 5 F X -0.0145 0.0381 -0.0028 -0.0373 -0.0279 0.0482 Y -0.0379 0.0010 -0.0279 -0.0118 0.0263 0.0114 Z 0.0241 0.0099 0.0280 -0.0086 -0.0350 0.0188 AT. 6 F X -0.0145 -0.0381 0.0028 -0.0373 0.0279 0.0482 Y -0.0379 -0.0010 0.0279 -0.0118 -0.0263 0.0114 Z -0.0241 0.0099 0.0280 0.0086 -0.0350 -0.0188 AT. 7 F X 0.0145 0.0381 -0.0028 -0.0373 0.0279 -0.0482 Y -0.0379 -0.0010 0.0279 0.0118 0.0263 0.0114 Z 0.0241 -0.0099 -0.0280 0.0086 -0.0350 0.0188 AT. 8 F X 0.0145 -0.0381 0.0028 -0.0373 -0.0279 -0.0482 Y -0.0379 0.0010 -0.0279 0.0118 -0.0263 0.0114 Z -0.0241 -0.0099 -0.0280 -0.0086 -0.0350 -0.0188 AT. 9 F X -0.0333 0.0193 -0.0226 -0.0350 0.0188 -0.0086 Y -0.0007 -0.0215 -0.0316 -0.0279 0.0482 -0.0373 Z 0.0351 -0.0247 0.0131 0.0263 0.0114 -0.0118 AT. 10 F X 0.0039 0.0237 0.0148 0.0114 -0.0118 0.0263 Y -0.0003 -0.0292 -0.0054 0.0188 -0.0086 -0.0350 Z 0.0116 -0.0166 0.0344 0.0482 -0.0373 -0.0279 AT. 11 F X -0.0333 -0.0193 0.0226 -0.0350 -0.0188 -0.0086 Y -0.0007 0.0215 0.0316 -0.0279 -0.0482 -0.0373 Z -0.0351 -0.0247 0.0131 -0.0263 0.0114 0.0118 AT. 12 F X -0.0039 -0.0237 -0.0148 0.0114 -0.0118 -0.0263 Y -0.0003 -0.0292 -0.0054 -0.0188 0.0086 -0.0350 Z -0.0116 0.0166 -0.0344 0.0482 -0.0373 0.0279 AT. 13 F X 0.0333 0.0193 -0.0226 -0.0350 -0.0188 0.0086 Y -0.0007 0.0215 0.0316 0.0279 0.0482 -0.0373 Z 0.0351 0.0247 -0.0131 -0.0263 0.0114 -0.0118 AT. 14 F X 0.0039 -0.0237 -0.0148 0.0114 0.0118 0.0263 Y -0.0003 0.0292 0.0054 0.0188 0.0086 -0.0350 Z -0.0116 -0.0166 0.0344 -0.0482 -0.0373 0.0279 AT. 15 F X 0.0333 -0.0193 0.0226 -0.0350 0.0188 0.0086 Y -0.0007 -0.0215 -0.0316 0.0279 -0.0482 -0.0373 Z -0.0351 0.0247 -0.0131 0.0263 0.0114 0.0118 AT. 16 F X -0.0039 0.0237 0.0148 0.0114 0.0118 -0.0263 Y -0.0003 0.0292 0.0054 -0.0188 -0.0086 -0.0350 Z 0.0116 0.0166 -0.0344 -0.0482 -0.0373 -0.0279 AT. 17 F X 0.0364 -0.0532 0.0258 0.0175 -0.0009 -0.0311 Y 0.0066 -0.0098 0.0242 0.0357 0.0075 0.0078 Z 0.0114 -0.0133 -0.0068 -0.0206 -0.0095 -0.0126 AT. 18 F X 0.0364 0.0532 -0.0258 0.0175 0.0009 -0.0311 Y 0.0066 0.0098 -0.0242 0.0357 -0.0075 0.0078 Z -0.0114 -0.0133 -0.0068 0.0206 -0.0095 0.0126 AT. 19 F X -0.0364 -0.0532 0.0258 0.0175 0.0009 0.0311 Y 0.0066 0.0098 -0.0242 -0.0357 0.0075 0.0078 Z 0.0114 0.0133 0.0068 0.0206 -0.0095 -0.0126 AT. 20 F X -0.0364 0.0532 -0.0258 0.0175 -0.0009 0.0311 Y 0.0066 -0.0098 0.0242 -0.0357 -0.0075 0.0078 Z -0.0114 0.0133 0.0068 -0.0206 -0.0095 0.0126 AT. 21 F X 0.0080 0.0007 0.0149 -0.0095 -0.0126 -0.0206 Y 0.0125 0.0490 0.0332 -0.0009 -0.0311 0.0175 Z -0.0073 0.0259 -0.0036 0.0075 0.0078 0.0357 AT. 22 F X -0.0223 -0.0161 -0.0206 0.0078 0.0357 0.0075 Y -0.0007 0.0126 -0.0081 -0.0126 -0.0206 -0.0095 Z -0.0338 0.0043 -0.0590 -0.0311 0.0175 -0.0009 AT. 23 F X 0.0080 -0.0007 -0.0149 -0.0095 0.0126 -0.0206 Y 0.0125 -0.0490 -0.0332 -0.0009 0.0311 0.0175 Z 0.0073 0.0259 -0.0036 -0.0075 0.0078 -0.0357 AT. 24 F X 0.0223 0.0161 0.0206 0.0078 0.0357 -0.0075 Y -0.0007 0.0126 -0.0081 0.0126 0.0206 -0.0095 Z 0.0338 -0.0043 0.0590 -0.0311 0.0175 0.0009 AT. 25 F X -0.0080 0.0007 0.0149 -0.0095 0.0126 0.0206 Y 0.0125 -0.0490 -0.0332 0.0009 -0.0311 0.0175 Z -0.0073 -0.0259 0.0036 -0.0075 0.0078 0.0357 AT. 26 F X -0.0223 0.0161 0.0206 0.0078 -0.0357 0.0075 Y -0.0007 -0.0126 0.0081 -0.0126 0.0206 -0.0095 Z 0.0338 0.0043 -0.0590 0.0311 0.0175 0.0009 AT. 27 F X -0.0080 -0.0007 -0.0149 -0.0095 -0.0126 0.0206 Y 0.0125 0.0490 0.0332 0.0009 0.0311 0.0175 Z 0.0073 -0.0259 0.0036 0.0075 0.0078 -0.0357 AT. 28 F X 0.0223 -0.0161 -0.0206 0.0078 -0.0357 -0.0075 Y -0.0007 -0.0126 0.0081 0.0126 -0.0206 -0.0095 Z -0.0338 -0.0043 0.0590 0.0311 0.0175 -0.0009 AT. 29 N X 0.0380 -0.0004 0.0400 0.0161 -0.0224 0.0173 Y -0.0096 0.0348 -0.0196 0.0224 -0.0173 0.0161 Z -0.0532 0.0344 0.0204 -0.0173 0.0161 -0.0224 AT. 30 N X 0.0380 0.0004 -0.0400 0.0161 0.0224 0.0173 Y -0.0096 -0.0348 0.0196 0.0224 0.0173 0.0161 Z 0.0532 0.0344 0.0204 0.0173 0.0161 0.0224 AT. 31 N X -0.0380 -0.0004 0.0400 0.0161 0.0224 -0.0173 Y -0.0096 -0.0348 0.0196 -0.0224 -0.0173 0.0161 Z -0.0532 -0.0344 -0.0204 0.0173 0.0161 -0.0224 AT. 32 N X -0.0380 0.0004 -0.0400 0.0161 -0.0224 -0.0173 Y -0.0096 0.0348 -0.0196 -0.0224 0.0173 0.0161 Z 0.0532 -0.0344 -0.0204 -0.0173 0.0161 0.0224 AT. 33 O X 0.0326 -0.0064 0.0048 0.0191 -0.0280 0.0091 Y 0.0318 0.0073 0.0031 0.0280 -0.0091 0.0191 Z -0.0176 0.0009 0.0079 -0.0091 0.0191 -0.0280 AT. 34 O X 0.0326 0.0064 -0.0048 0.0191 0.0280 0.0091 Y 0.0318 -0.0073 -0.0031 0.0280 0.0091 0.0191 Z 0.0176 0.0009 0.0079 0.0091 0.0191 0.0280 AT. 35 O X -0.0326 -0.0064 0.0048 0.0191 0.0280 -0.0091 Y 0.0318 -0.0073 -0.0031 -0.0280 -0.0091 0.0191 Z -0.0176 -0.0009 -0.0079 0.0091 0.0191 -0.0280 AT. 36 O X -0.0326 0.0064 -0.0048 0.0191 -0.0280 -0.0091 Y 0.0318 0.0073 0.0031 -0.0280 0.0091 0.0191 Z 0.0176 -0.0009 -0.0079 -0.0091 0.0191 0.0280 FREQ(CM**-1) 130.33 130.33 130.33 139.79 142.92 142.92 AT. 1 U X -0.0087 0.0120 -0.0004 0.0008 -0.0003 -0.0038 Y -0.0004 -0.0087 0.0120 0.0008 -0.0038 0.0007 Z 0.0120 -0.0004 -0.0087 0.0008 0.0007 -0.0003 AT. 2 U X 0.0087 0.0120 -0.0004 -0.0008 -0.0003 0.0038 Y 0.0004 -0.0087 0.0120 -0.0008 -0.0038 -0.0007 Z 0.0120 0.0004 0.0087 0.0008 -0.0007 -0.0003 AT. 3 U X 0.0087 0.0120 0.0004 0.0008 -0.0003 0.0038 Y -0.0004 0.0087 0.0120 -0.0008 0.0038 0.0007 Z 0.0120 0.0004 -0.0087 -0.0008 -0.0007 -0.0003 AT. 4 U X -0.0087 0.0120 0.0004 -0.0008 -0.0003 -0.0038 Y 0.0004 0.0087 0.0120 0.0008 0.0038 -0.0007 Z 0.0120 -0.0004 0.0087 -0.0008 0.0007 -0.0003 AT. 5 F X -0.0068 -0.0062 0.0043 -0.0203 -0.0113 0.0079 Y 0.0293 0.0026 -0.0341 0.0316 -0.0058 -0.0100 Z -0.0117 -0.0194 0.0318 -0.0321 -0.0056 0.0160 AT. 6 F X 0.0068 -0.0062 0.0043 0.0203 -0.0113 -0.0079 Y -0.0293 0.0026 -0.0341 -0.0316 -0.0058 0.0100 Z -0.0117 0.0194 -0.0318 -0.0321 0.0056 0.0160 AT. 7 F X 0.0068 -0.0062 -0.0043 -0.0203 -0.0113 -0.0079 Y 0.0293 -0.0026 -0.0341 -0.0316 0.0058 -0.0100 Z -0.0117 0.0194 0.0318 0.0321 0.0056 0.0160 AT. 8 F X -0.0068 -0.0062 -0.0043 0.0203 -0.0113 0.0079 Y -0.0293 -0.0026 -0.0341 0.0316 0.0058 0.0100 Z -0.0117 -0.0194 -0.0318 0.0321 -0.0056 0.0160 AT. 9 F X 0.0318 -0.0117 -0.0194 -0.0321 0.0160 0.0029 Y 0.0043 -0.0068 -0.0062 -0.0203 0.0079 0.0483 Z -0.0341 0.0293 0.0026 0.0316 -0.0100 0.0246 AT. 10 F X 0.0026 -0.0341 0.0293 0.0316 0.0246 -0.0058 Y -0.0194 0.0318 -0.0117 -0.0321 0.0029 -0.0056 Z -0.0062 0.0043 -0.0068 -0.0203 0.0483 -0.0113 AT. 11 F X -0.0318 -0.0117 -0.0194 0.0321 0.0160 -0.0029 Y -0.0043 -0.0068 -0.0062 0.0203 0.0079 -0.0483 Z -0.0341 -0.0293 -0.0026 0.0316 0.0100 0.0246 AT. 12 F X 0.0026 -0.0341 -0.0293 -0.0316 0.0246 -0.0058 Y 0.0194 -0.0318 -0.0117 -0.0321 -0.0029 0.0056 Z -0.0062 0.0043 0.0068 0.0203 0.0483 -0.0113 AT. 13 F X -0.0318 -0.0117 0.0194 -0.0321 0.0160 -0.0029 Y 0.0043 0.0068 -0.0062 0.0203 -0.0079 0.0483 Z -0.0341 -0.0293 0.0026 -0.0316 0.0100 0.0246 AT. 14 F X -0.0026 -0.0341 0.0293 -0.0316 0.0246 0.0058 Y 0.0194 0.0318 -0.0117 0.0321 0.0029 0.0056 Z -0.0062 -0.0043 0.0068 -0.0203 -0.0483 -0.0113 AT. 15 F X 0.0318 -0.0117 0.0194 0.0321 0.0160 0.0029 Y -0.0043 0.0068 -0.0062 -0.0203 -0.0079 -0.0483 Z -0.0341 0.0293 -0.0026 -0.0316 -0.0100 0.0246 AT. 16 F X -0.0026 -0.0341 -0.0293 0.0316 0.0246 0.0058 Y -0.0194 -0.0318 -0.0117 0.0321 -0.0029 -0.0056 Z -0.0062 -0.0043 -0.0068 0.0203 -0.0483 -0.0113 AT. 17 F X 0.0161 -0.0184 0.0059 0.0095 -0.0059 0.0129 Y 0.0334 -0.0030 -0.0331 -0.0246 0.0080 -0.0130 Z -0.0037 -0.0177 0.0271 0.0239 -0.0099 0.0172 AT. 18 F X -0.0161 -0.0184 0.0059 -0.0095 -0.0059 -0.0129 Y -0.0334 -0.0030 -0.0331 0.0246 0.0080 0.0130 Z -0.0037 0.0177 -0.0271 0.0239 0.0099 0.0172 AT. 19 F X -0.0161 -0.0184 -0.0059 0.0095 -0.0059 -0.0129 Y 0.0334 0.0030 -0.0331 0.0246 -0.0080 -0.0130 Z -0.0037 0.0177 0.0271 -0.0239 0.0099 0.0172 AT. 20 F X 0.0161 -0.0184 -0.0059 -0.0095 -0.0059 0.0129 Y -0.0334 0.0030 -0.0331 -0.0246 -0.0080 0.0130 Z -0.0037 -0.0177 -0.0271 -0.0239 -0.0099 0.0172 AT. 21 F X 0.0271 -0.0037 -0.0177 0.0239 0.0172 0.0024 Y 0.0059 0.0161 -0.0184 0.0095 0.0129 0.0461 Z -0.0331 0.0334 -0.0030 -0.0246 -0.0130 0.0201 AT. 22 F X -0.0030 -0.0331 0.0334 -0.0246 0.0201 0.0080 Y -0.0177 0.0271 -0.0037 0.0239 0.0024 -0.0099 Z -0.0184 0.0059 0.0161 0.0095 0.0461 -0.0059 AT. 23 F X -0.0271 -0.0037 -0.0177 -0.0239 0.0172 -0.0024 Y -0.0059 0.0161 -0.0184 -0.0095 0.0129 -0.0461 Z -0.0331 -0.0334 0.0030 -0.0246 0.0130 0.0201 AT. 24 F X -0.0030 -0.0331 -0.0334 0.0246 0.0201 0.0080 Y 0.0177 -0.0271 -0.0037 0.0239 -0.0024 0.0099 Z -0.0184 0.0059 -0.0161 -0.0095 0.0461 -0.0059 AT. 25 F X -0.0271 -0.0037 0.0177 0.0239 0.0172 -0.0024 Y 0.0059 -0.0161 -0.0184 -0.0095 -0.0129 0.0461 Z -0.0331 -0.0334 -0.0030 0.0246 0.0130 0.0201 AT. 26 F X 0.0030 -0.0331 0.0334 0.0246 0.0201 -0.0080 Y 0.0177 0.0271 -0.0037 -0.0239 0.0024 0.0099 Z -0.0184 -0.0059 -0.0161 0.0095 -0.0461 -0.0059 AT. 27 F X 0.0271 -0.0037 0.0177 -0.0239 0.0172 0.0024 Y -0.0059 -0.0161 -0.0184 0.0095 -0.0129 -0.0461 Z -0.0331 0.0334 0.0030 0.0246 -0.0130 0.0201 AT. 28 F X 0.0030 -0.0331 -0.0334 -0.0246 0.0201 -0.0080 Y -0.0177 -0.0271 -0.0037 -0.0239 -0.0024 -0.0099 Z -0.0184 -0.0059 0.0161 -0.0095 -0.0461 -0.0059 AT. 29 N X 0.0003 -0.0358 -0.0140 -0.0061 -0.0369 0.0217 Y 0.0140 -0.0003 -0.0358 -0.0061 -0.0217 -0.0410 Z -0.0358 0.0140 0.0003 0.0061 -0.0410 -0.0369 AT. 30 N X -0.0003 -0.0358 -0.0140 0.0061 -0.0369 -0.0217 Y -0.0140 -0.0003 -0.0358 0.0061 -0.0217 0.0410 Z -0.0358 -0.0140 -0.0003 0.0061 0.0410 -0.0369 AT. 31 N X -0.0003 -0.0358 0.0140 -0.0061 -0.0369 -0.0217 Y 0.0140 0.0003 -0.0358 0.0061 0.0217 -0.0410 Z -0.0358 -0.0140 0.0003 -0.0061 0.0410 -0.0369 AT. 32 N X 0.0003 -0.0358 0.0140 0.0061 -0.0369 0.0217 Y -0.0140 0.0003 -0.0358 -0.0061 0.0217 0.0410 Z -0.0358 0.0140 -0.0003 -0.0061 -0.0410 -0.0369 AT. 33 O X 0.0111 -0.0207 -0.0179 -0.0063 -0.0357 0.0017 Y 0.0179 -0.0111 -0.0207 -0.0063 -0.0017 -0.0198 Z -0.0207 0.0179 0.0111 0.0063 -0.0198 -0.0357 AT. 34 O X -0.0111 -0.0207 -0.0179 0.0063 -0.0357 -0.0017 Y -0.0179 -0.0111 -0.0207 0.0063 -0.0017 0.0198 Z -0.0207 -0.0179 -0.0111 0.0063 0.0198 -0.0357 AT. 35 O X -0.0111 -0.0207 0.0179 -0.0063 -0.0357 -0.0017 Y 0.0179 0.0111 -0.0207 0.0063 0.0017 -0.0198 Z -0.0207 -0.0179 0.0111 -0.0063 0.0198 -0.0357 AT. 36 O X 0.0111 -0.0207 0.0179 0.0063 -0.0357 0.0017 Y -0.0179 0.0111 -0.0207 -0.0063 0.0017 0.0198 Z -0.0207 0.0179 -0.0111 -0.0063 -0.0198 -0.0357 FREQ(CM**-1) 142.92 150.84 150.84 156.18 156.18 156.18 AT. 1 U X 0.0007 0.0021 -0.0025 0.0019 0.0015 0.0001 Y -0.0003 -0.0032 -0.0005 0.0001 0.0019 0.0015 Z -0.0038 0.0012 0.0031 0.0015 0.0001 0.0019 AT. 2 U X 0.0007 -0.0021 0.0025 -0.0019 0.0015 0.0001 Y -0.0003 0.0032 0.0005 -0.0001 0.0019 0.0015 Z 0.0038 0.0012 0.0031 0.0015 -0.0001 -0.0019 AT. 3 U X -0.0007 0.0021 -0.0025 -0.0019 0.0015 -0.0001 Y -0.0003 0.0032 0.0005 0.0001 -0.0019 0.0015 Z -0.0038 -0.0012 -0.0031 0.0015 -0.0001 0.0019 AT. 4 U X -0.0007 -0.0021 0.0025 0.0019 0.0015 -0.0001 Y -0.0003 -0.0032 -0.0005 -0.0001 -0.0019 0.0015 Z 0.0038 -0.0012 -0.0031 0.0015 0.0001 -0.0019 AT. 5 F X 0.0483 -0.0141 0.0219 0.0179 -0.0282 0.0059 Y 0.0246 0.0007 0.0067 0.0266 -0.0171 -0.0189 Z 0.0029 -0.0154 0.0062 -0.0098 0.0079 0.0090 AT. 6 F X 0.0483 0.0141 -0.0219 -0.0179 -0.0282 0.0059 Y 0.0246 -0.0007 -0.0067 -0.0266 -0.0171 -0.0189 Z -0.0029 -0.0154 0.0062 -0.0098 -0.0079 -0.0090 AT. 7 F X -0.0483 -0.0141 0.0219 -0.0179 -0.0282 -0.0059 Y 0.0246 -0.0007 -0.0067 0.0266 0.0171 -0.0189 Z 0.0029 0.0154 -0.0062 -0.0098 -0.0079 0.0090 AT. 8 F X -0.0483 0.0141 -0.0219 0.0179 -0.0282 -0.0059 Y 0.0246 0.0007 0.0067 -0.0266 0.0171 -0.0189 Z -0.0029 0.0154 -0.0062 -0.0098 0.0079 -0.0090 AT. 9 F X -0.0056 0.0131 0.0103 0.0090 -0.0098 0.0079 Y -0.0113 0.0260 0.0012 0.0059 0.0179 -0.0282 Z -0.0058 0.0055 -0.0039 -0.0189 0.0266 -0.0171 AT. 10 F X -0.0100 -0.0061 -0.0028 -0.0171 -0.0189 0.0266 Y 0.0160 0.0024 -0.0164 0.0079 0.0090 -0.0098 Z 0.0079 -0.0120 -0.0232 -0.0282 0.0059 0.0179 AT. 11 F X -0.0056 -0.0131 -0.0103 -0.0090 -0.0098 0.0079 Y -0.0113 -0.0260 -0.0012 -0.0059 0.0179 -0.0282 Z 0.0058 0.0055 -0.0039 -0.0189 -0.0266 0.0171 AT. 12 F X 0.0100 0.0061 0.0028 -0.0171 -0.0189 -0.0266 Y 0.0160 0.0024 -0.0164 -0.0079 -0.0090 -0.0098 Z -0.0079 0.0120 0.0232 -0.0282 0.0059 -0.0179 AT. 13 F X 0.0056 0.0131 0.0103 -0.0090 -0.0098 -0.0079 Y -0.0113 -0.0260 -0.0012 0.0059 -0.0179 -0.0282 Z -0.0058 -0.0055 0.0039 -0.0189 -0.0266 -0.0171 AT. 14 F X -0.0100 0.0061 0.0028 0.0171 -0.0189 0.0266 Y 0.0160 -0.0024 0.0164 -0.0079 0.0090 -0.0098 Z -0.0079 -0.0120 -0.0232 -0.0282 -0.0059 -0.0179 AT. 15 F X 0.0056 -0.0131 -0.0103 0.0090 -0.0098 -0.0079 Y -0.0113 0.0260 0.0012 -0.0059 -0.0179 -0.0282 Z 0.0058 -0.0055 0.0039 -0.0189 0.0266 0.0171 AT. 16 F X 0.0100 -0.0061 -0.0028 0.0171 -0.0189 -0.0266 Y 0.0160 -0.0024 0.0164 0.0079 -0.0090 -0.0098 Z 0.0079 0.0120 0.0232 -0.0282 -0.0059 0.0179 AT. 17 F X 0.0461 0.0123 0.0356 -0.0093 -0.0084 0.0260 Y 0.0201 0.0149 -0.0052 0.0023 -0.0266 0.0038 Z 0.0024 -0.0060 0.0242 -0.0061 0.0147 0.0124 AT. 18 F X 0.0461 -0.0123 -0.0356 0.0093 -0.0084 0.0260 Y 0.0201 -0.0149 0.0052 -0.0023 -0.0266 0.0038 Z -0.0024 -0.0060 0.0242 -0.0061 -0.0147 -0.0124 AT. 19 F X -0.0461 0.0123 0.0356 0.0093 -0.0084 -0.0260 Y 0.0201 -0.0149 0.0052 0.0023 0.0266 0.0038 Z 0.0024 0.0060 -0.0242 -0.0061 -0.0147 0.0124 AT. 20 F X -0.0461 -0.0123 -0.0356 -0.0093 -0.0084 -0.0260 Y 0.0201 0.0149 -0.0052 -0.0023 0.0266 0.0038 Z -0.0024 0.0060 -0.0242 -0.0061 0.0147 -0.0124 AT. 21 F X -0.0099 0.0239 -0.0068 0.0124 -0.0061 0.0147 Y -0.0059 0.0247 -0.0285 0.0260 -0.0093 -0.0084 Z 0.0080 -0.0120 -0.0103 0.0038 0.0023 -0.0266 AT. 22 F X -0.0130 -0.0029 0.0155 -0.0266 0.0038 0.0023 Y 0.0172 -0.0179 -0.0173 0.0147 0.0124 -0.0061 Z 0.0129 -0.0370 -0.0071 -0.0084 0.0260 -0.0093 AT. 23 F X -0.0099 -0.0239 0.0068 -0.0124 -0.0061 0.0147 Y -0.0059 -0.0247 0.0285 -0.0260 -0.0093 -0.0084 Z -0.0080 -0.0120 -0.0103 0.0038 -0.0023 0.0266 AT. 24 F X 0.0130 0.0029 -0.0155 -0.0266 0.0038 -0.0023 Y 0.0172 -0.0179 -0.0173 -0.0147 -0.0124 -0.0061 Z -0.0129 0.0370 0.0071 -0.0084 0.0260 0.0093 AT. 25 F X 0.0099 0.0239 -0.0068 -0.0124 -0.0061 -0.0147 Y -0.0059 -0.0247 0.0285 0.0260 0.0093 -0.0084 Z 0.0080 0.0120 0.0103 0.0038 -0.0023 -0.0266 AT. 26 F X -0.0130 0.0029 -0.0155 0.0266 0.0038 0.0023 Y 0.0172 0.0179 0.0173 -0.0147 0.0124 -0.0061 Z -0.0129 -0.0370 -0.0071 -0.0084 -0.0260 0.0093 AT. 27 F X 0.0099 -0.0239 0.0068 0.0124 -0.0061 -0.0147 Y -0.0059 0.0247 -0.0285 -0.0260 0.0093 -0.0084 Z -0.0080 0.0120 0.0103 0.0038 0.0023 0.0266 AT. 28 F X 0.0130 -0.0029 0.0155 0.0266 0.0038 -0.0023 Y 0.0172 0.0179 0.0173 0.0147 -0.0124 -0.0061 Z 0.0129 0.0370 0.0071 -0.0084 -0.0260 -0.0093 AT. 29 N X 0.0410 -0.0589 0.0277 0.0517 0.0656 0.0038 Y -0.0369 0.0534 0.0372 -0.0038 -0.0517 0.0656 Z 0.0217 -0.0055 0.0649 0.0656 -0.0038 0.0517 AT. 30 N X 0.0410 0.0589 -0.0277 -0.0517 0.0656 0.0038 Y -0.0369 -0.0534 -0.0372 0.0038 -0.0517 0.0656 Z -0.0217 -0.0055 0.0649 0.0656 0.0038 -0.0517 AT. 31 N X -0.0410 -0.0589 0.0277 -0.0517 0.0656 -0.0038 Y -0.0369 -0.0534 -0.0372 -0.0038 0.0517 0.0656 Z 0.0217 0.0055 -0.0649 0.0656 0.0038 0.0517 AT. 32 N X -0.0410 0.0589 -0.0277 0.0517 0.0656 -0.0038 Y -0.0369 0.0534 0.0372 0.0038 0.0517 0.0656 Z -0.0217 0.0055 -0.0649 0.0656 -0.0038 -0.0517 AT. 33 O X 0.0198 0.0122 0.0197 -0.0030 -0.0002 0.0154 Y -0.0357 0.0110 -0.0204 -0.0154 0.0030 -0.0002 Z 0.0017 0.0232 -0.0007 -0.0002 -0.0154 -0.0030 AT. 34 O X 0.0198 -0.0122 -0.0197 0.0030 -0.0002 0.0154 Y -0.0357 -0.0110 0.0204 0.0154 0.0030 -0.0002 Z -0.0017 0.0232 -0.0007 -0.0002 0.0154 0.0030 AT. 35 O X -0.0198 0.0122 0.0197 0.0030 -0.0002 -0.0154 Y -0.0357 -0.0110 0.0204 -0.0154 -0.0030 -0.0002 Z 0.0017 -0.0232 0.0007 -0.0002 0.0154 -0.0030 AT. 36 O X -0.0198 -0.0122 -0.0197 -0.0030 -0.0002 -0.0154 Y -0.0357 0.0110 -0.0204 0.0154 -0.0030 -0.0002 Z -0.0017 -0.0232 0.0007 -0.0002 -0.0154 0.0030 FREQ(CM**-1) 162.86 162.86 167.54 167.54 167.54 176.17 AT. 1 U X 0.0013 0.0006 -0.0022 -0.0031 -0.0002 -0.0058 Y -0.0001 -0.0015 -0.0002 -0.0022 -0.0031 -0.0011 Z -0.0012 0.0008 -0.0031 -0.0002 -0.0022 -0.0034 AT. 2 U X -0.0013 -0.0006 0.0022 -0.0031 -0.0002 0.0058 Y 0.0001 0.0015 0.0002 -0.0022 -0.0031 0.0011 Z -0.0012 0.0008 -0.0031 0.0002 0.0022 -0.0034 AT. 3 U X 0.0013 0.0006 0.0022 -0.0031 0.0002 0.0058 Y 0.0001 0.0015 -0.0002 0.0022 -0.0031 -0.0011 Z 0.0012 -0.0008 -0.0031 0.0002 -0.0022 -0.0034 AT. 4 U X -0.0013 -0.0006 -0.0022 -0.0031 0.0002 -0.0058 Y -0.0001 -0.0015 0.0002 0.0022 -0.0031 0.0011 Z 0.0012 -0.0008 -0.0031 -0.0002 0.0022 -0.0034 AT. 5 F X -0.0299 -0.0390 0.0128 0.0164 -0.0090 0.0318 Y -0.0042 -0.0110 0.0242 0.0146 -0.0065 -0.0031 Z -0.0183 -0.0004 -0.0164 -0.0038 0.0006 0.0132 AT. 6 F X 0.0299 0.0390 -0.0128 0.0164 -0.0090 -0.0318 Y 0.0042 0.0110 -0.0242 0.0146 -0.0065 0.0031 Z -0.0183 -0.0004 -0.0164 0.0038 -0.0006 0.0132 AT. 7 F X -0.0299 -0.0390 -0.0128 0.0164 0.0090 -0.0318 Y 0.0042 0.0110 0.0242 -0.0146 -0.0065 -0.0031 Z 0.0183 0.0004 -0.0164 0.0038 0.0006 0.0132 AT. 8 F X 0.0299 0.0390 0.0128 0.0164 0.0090 0.0318 Y -0.0042 -0.0110 -0.0242 -0.0146 -0.0065 0.0031 Z 0.0183 0.0004 -0.0164 -0.0038 -0.0006 0.0132 AT. 9 F X 0.0088 0.0160 0.0006 -0.0164 -0.0038 -0.0066 Y -0.0188 0.0454 -0.0090 0.0128 0.0164 0.0187 Z -0.0075 0.0091 -0.0065 0.0242 0.0146 -0.0012 AT. 10 F X 0.0116 0.0019 0.0146 -0.0065 0.0242 0.0312 Y 0.0095 -0.0157 -0.0038 0.0006 -0.0164 -0.0144 Z 0.0487 -0.0064 0.0164 -0.0090 0.0128 0.0130 AT. 11 F X -0.0088 -0.0160 -0.0006 -0.0164 -0.0038 0.0066 Y 0.0188 -0.0454 0.0090 0.0128 0.0164 -0.0187 Z -0.0075 0.0091 -0.0065 -0.0242 -0.0146 -0.0012 AT. 12 F X -0.0116 -0.0019 0.0146 -0.0065 -0.0242 0.0312 Y 0.0095 -0.0157 0.0038 -0.0006 -0.0164 0.0144 Z -0.0487 0.0064 0.0164 -0.0090 -0.0128 0.0130 AT. 13 F X 0.0088 0.0160 -0.0006 -0.0164 0.0038 0.0066 Y 0.0188 -0.0454 -0.0090 -0.0128 0.0164 0.0187 Z 0.0075 -0.0091 -0.0065 -0.0242 0.0146 -0.0012 AT. 14 F X -0.0116 -0.0019 -0.0146 -0.0065 0.0242 -0.0312 Y -0.0095 0.0157 0.0038 0.0006 -0.0164 0.0144 Z 0.0487 -0.0064 0.0164 0.0090 -0.0128 0.0130 AT. 15 F X -0.0088 -0.0160 0.0006 -0.0164 0.0038 -0.0066 Y -0.0188 0.0454 0.0090 -0.0128 0.0164 -0.0187 Z 0.0075 -0.0091 -0.0065 0.0242 -0.0146 -0.0012 AT. 16 F X 0.0116 0.0019 -0.0146 -0.0065 -0.0242 -0.0312 Y -0.0095 0.0157 -0.0038 -0.0006 -0.0164 -0.0144 Z -0.0487 0.0064 0.0164 0.0090 0.0128 0.0130 AT. 17 F X -0.0040 -0.0201 0.0563 -0.0039 -0.0089 -0.0015 Y 0.0122 -0.0128 0.0220 -0.0091 0.0265 0.0141 Z -0.0156 0.0029 0.0061 0.0034 -0.0273 -0.0147 AT. 18 F X 0.0040 0.0201 -0.0563 -0.0039 -0.0089 0.0015 Y -0.0122 0.0128 -0.0220 -0.0091 0.0265 -0.0141 Z -0.0156 0.0029 0.0061 -0.0034 0.0273 -0.0147 AT. 19 F X -0.0040 -0.0201 -0.0563 -0.0039 0.0089 0.0015 Y -0.0122 0.0128 0.0220 0.0091 0.0265 0.0141 Z 0.0156 -0.0029 0.0061 -0.0034 -0.0273 -0.0147 AT. 20 F X 0.0040 0.0201 0.0563 -0.0039 0.0089 -0.0015 Y 0.0122 -0.0128 -0.0220 0.0091 0.0265 -0.0141 Z 0.0156 -0.0029 0.0061 0.0034 0.0273 -0.0147 AT. 21 F X 0.0104 0.0120 -0.0273 0.0061 0.0034 0.0029 Y -0.0154 0.0135 -0.0089 0.0563 -0.0039 0.0067 Z -0.0172 -0.0041 0.0265 0.0220 -0.0091 -0.0122 AT. 22 F X 0.0050 0.0170 -0.0091 0.0265 0.0220 0.0363 Y 0.0053 -0.0150 0.0034 -0.0273 0.0061 -0.0169 Z 0.0194 0.0066 -0.0039 -0.0089 0.0563 0.0302 AT. 23 F X -0.0104 -0.0120 0.0273 0.0061 0.0034 -0.0029 Y 0.0154 -0.0135 0.0089 0.0563 -0.0039 -0.0067 Z -0.0172 -0.0041 0.0265 -0.0220 0.0091 -0.0122 AT. 24 F X -0.0050 -0.0170 -0.0091 0.0265 -0.0220 0.0363 Y 0.0053 -0.0150 -0.0034 0.0273 0.0061 0.0169 Z -0.0194 -0.0066 -0.0039 -0.0089 -0.0563 0.0302 AT. 25 F X 0.0104 0.0120 0.0273 0.0061 -0.0034 -0.0029 Y 0.0154 -0.0135 -0.0089 -0.0563 -0.0039 0.0067 Z 0.0172 0.0041 0.0265 -0.0220 -0.0091 -0.0122 AT. 26 F X -0.0050 -0.0170 0.0091 0.0265 0.0220 -0.0363 Y -0.0053 0.0150 -0.0034 -0.0273 0.0061 0.0169 Z 0.0194 0.0066 -0.0039 0.0089 -0.0563 0.0302 AT. 27 F X -0.0104 -0.0120 -0.0273 0.0061 -0.0034 0.0029 Y -0.0154 0.0135 0.0089 -0.0563 -0.0039 -0.0067 Z 0.0172 0.0041 0.0265 0.0220 0.0091 -0.0122 AT. 28 F X 0.0050 0.0170 0.0091 0.0265 -0.0220 -0.0363 Y -0.0053 0.0150 0.0034 0.0273 0.0061 -0.0169 Z -0.0194 -0.0066 -0.0039 0.0089 0.0563 0.0302 AT. 29 N X -0.0045 0.0459 -0.0003 0.0004 0.0212 0.0037 Y 0.0420 -0.0191 -0.0212 0.0003 0.0004 0.0358 Z 0.0375 0.0268 0.0004 -0.0212 -0.0003 0.0354 AT. 30 N X 0.0045 -0.0459 0.0003 0.0004 0.0212 -0.0037 Y -0.0420 0.0191 0.0212 0.0003 0.0004 -0.0358 Z 0.0375 0.0268 0.0004 0.0212 0.0003 0.0354 AT. 31 N X -0.0045 0.0459 0.0003 0.0004 -0.0212 -0.0037 Y -0.0420 0.0191 -0.0212 -0.0003 0.0004 0.0358 Z -0.0375 -0.0268 0.0004 0.0212 -0.0003 0.0354 AT. 32 N X 0.0045 -0.0459 -0.0003 0.0004 -0.0212 0.0037 Y 0.0420 -0.0191 0.0212 -0.0003 0.0004 -0.0358 Z -0.0375 -0.0268 0.0004 -0.0212 0.0003 0.0354 AT. 33 O X -0.0315 -0.0146 0.0302 0.0197 0.0323 0.0073 Y 0.0031 0.0346 -0.0323 -0.0302 0.0197 -0.0172 Z -0.0284 0.0200 0.0197 -0.0323 0.0302 -0.0141 AT. 34 O X 0.0315 0.0146 -0.0302 0.0197 0.0323 -0.0073 Y -0.0031 -0.0346 0.0323 -0.0302 0.0197 0.0172 Z -0.0284 0.0200 0.0197 0.0323 -0.0302 -0.0141 AT. 35 O X -0.0315 -0.0146 -0.0302 0.0197 -0.0323 -0.0073 Y -0.0031 -0.0346 -0.0323 0.0302 0.0197 -0.0172 Z 0.0284 -0.0200 0.0197 0.0323 0.0302 -0.0141 AT. 36 O X 0.0315 0.0146 0.0302 0.0197 -0.0323 0.0073 Y 0.0031 0.0346 0.0323 0.0302 0.0197 0.0172 Z 0.0284 -0.0200 0.0197 -0.0323 -0.0302 -0.0141 FREQ(CM**-1) 176.17 176.17 179.57 180.80 180.80 180.80 AT. 1 U X -0.0034 -0.0011 0.0015 -0.0017 0.0001 -0.0002 Y -0.0058 -0.0034 0.0015 0.0001 -0.0002 -0.0017 Z -0.0011 -0.0058 0.0015 -0.0002 -0.0017 0.0001 AT. 2 U X -0.0034 -0.0011 -0.0015 -0.0017 -0.0001 -0.0002 Y -0.0058 -0.0034 -0.0015 0.0001 0.0002 -0.0017 Z 0.0011 0.0058 0.0015 0.0002 -0.0017 -0.0001 AT. 3 U X -0.0034 0.0011 0.0015 -0.0017 -0.0001 0.0002 Y 0.0058 -0.0034 -0.0015 -0.0001 -0.0002 -0.0017 Z 0.0011 -0.0058 -0.0015 0.0002 -0.0017 0.0001 AT. 4 U X -0.0034 0.0011 -0.0015 -0.0017 0.0001 0.0002 Y 0.0058 -0.0034 0.0015 -0.0001 0.0002 -0.0017 Z -0.0011 0.0058 -0.0015 -0.0002 -0.0017 -0.0001 AT. 5 F X 0.0130 0.0187 -0.0051 0.0261 -0.0474 0.0194 Y 0.0312 -0.0012 0.0256 0.0227 -0.0150 -0.0237 Z -0.0144 -0.0066 -0.0187 0.0020 -0.0157 0.0213 AT. 6 F X 0.0130 0.0187 0.0051 0.0261 0.0474 0.0194 Y 0.0312 -0.0012 -0.0256 0.0227 0.0150 -0.0237 Z 0.0144 0.0066 -0.0187 -0.0020 -0.0157 -0.0213 AT. 7 F X 0.0130 -0.0187 -0.0051 0.0261 0.0474 -0.0194 Y -0.0312 -0.0012 -0.0256 -0.0227 -0.0150 -0.0237 Z 0.0144 -0.0066 0.0187 -0.0020 -0.0157 0.0213 AT. 8 F X 0.0130 -0.0187 0.0051 0.0261 -0.0474 -0.0194 Y -0.0312 -0.0012 0.0256 -0.0227 0.0150 -0.0237 Z -0.0144 0.0066 0.0187 0.0020 -0.0157 -0.0213 AT. 9 F X 0.0132 -0.0144 -0.0187 -0.0157 0.0213 0.0020 Y 0.0318 0.0130 -0.0051 -0.0474 0.0194 0.0261 Z -0.0031 0.0312 0.0256 -0.0150 -0.0237 0.0227 AT. 10 F X -0.0012 -0.0031 0.0256 -0.0237 0.0227 -0.0150 Y -0.0066 0.0132 -0.0187 0.0213 0.0020 -0.0157 Z 0.0187 0.0318 -0.0051 0.0194 0.0261 -0.0474 AT. 11 F X 0.0132 -0.0144 0.0187 -0.0157 -0.0213 0.0020 Y 0.0318 0.0130 0.0051 -0.0474 -0.0194 0.0261 Z 0.0031 -0.0312 0.0256 0.0150 -0.0237 -0.0227 AT. 12 F X -0.0012 0.0031 -0.0256 -0.0237 0.0227 0.0150 Y 0.0066 0.0132 -0.0187 -0.0213 -0.0020 -0.0157 Z 0.0187 -0.0318 0.0051 0.0194 0.0261 0.0474 AT. 13 F X 0.0132 0.0144 -0.0187 -0.0157 -0.0213 -0.0020 Y -0.0318 0.0130 0.0051 0.0474 0.0194 0.0261 Z 0.0031 0.0312 -0.0256 0.0150 -0.0237 0.0227 AT. 14 F X -0.0012 -0.0031 -0.0256 -0.0237 -0.0227 -0.0150 Y -0.0066 0.0132 0.0187 0.0213 -0.0020 -0.0157 Z -0.0187 -0.0318 -0.0051 -0.0194 0.0261 0.0474 AT. 15 F X 0.0132 0.0144 0.0187 -0.0157 0.0213 -0.0020 Y -0.0318 0.0130 -0.0051 0.0474 -0.0194 0.0261 Z -0.0031 -0.0312 -0.0256 -0.0150 -0.0237 -0.0227 AT. 16 F X -0.0012 0.0031 0.0256 -0.0237 -0.0227 0.0150 Y 0.0066 0.0132 0.0187 -0.0213 0.0020 -0.0157 Z -0.0187 0.0318 0.0051 -0.0194 0.0261 -0.0474 AT. 17 F X 0.0302 0.0067 -0.0054 -0.0120 0.0098 0.0147 Y 0.0363 -0.0122 0.0353 -0.0046 -0.0229 0.0167 Z -0.0169 0.0029 -0.0245 -0.0026 0.0221 -0.0116 AT. 18 F X 0.0302 0.0067 0.0054 -0.0120 -0.0098 0.0147 Y 0.0363 -0.0122 -0.0353 -0.0046 0.0229 0.0167 Z 0.0169 -0.0029 -0.0245 0.0026 0.0221 0.0116 AT. 19 F X 0.0302 -0.0067 -0.0054 -0.0120 -0.0098 -0.0147 Y -0.0363 -0.0122 -0.0353 0.0046 -0.0229 0.0167 Z 0.0169 0.0029 0.0245 0.0026 0.0221 -0.0116 AT. 20 F X 0.0302 -0.0067 0.0054 -0.0120 0.0098 -0.0147 Y -0.0363 -0.0122 0.0353 0.0046 0.0229 0.0167 Z -0.0169 -0.0029 0.0245 -0.0026 0.0221 0.0116 AT. 21 F X -0.0147 -0.0169 -0.0245 0.0221 -0.0116 -0.0026 Y -0.0015 0.0302 -0.0054 0.0098 0.0147 -0.0120 Z 0.0141 0.0363 0.0353 -0.0229 0.0167 -0.0046 AT. 22 F X -0.0122 0.0141 0.0353 0.0167 -0.0046 -0.0229 Y 0.0029 -0.0147 -0.0245 -0.0116 -0.0026 0.0221 Z 0.0067 -0.0015 -0.0054 0.0147 -0.0120 0.0098 AT. 23 F X -0.0147 -0.0169 0.0245 0.0221 0.0116 -0.0026 Y -0.0015 0.0302 0.0054 0.0098 -0.0147 -0.0120 Z -0.0141 -0.0363 0.0353 0.0229 0.0167 0.0046 AT. 24 F X -0.0122 -0.0141 -0.0353 0.0167 -0.0046 0.0229 Y -0.0029 -0.0147 -0.0245 0.0116 0.0026 0.0221 Z 0.0067 0.0015 0.0054 0.0147 -0.0120 -0.0098 AT. 25 F X -0.0147 0.0169 -0.0245 0.0221 0.0116 0.0026 Y 0.0015 0.0302 0.0054 -0.0098 0.0147 -0.0120 Z -0.0141 0.0363 -0.0353 0.0229 0.0167 -0.0046 AT. 26 F X -0.0122 0.0141 -0.0353 0.0167 0.0046 -0.0229 Y 0.0029 -0.0147 0.0245 -0.0116 0.0026 0.0221 Z -0.0067 0.0015 -0.0054 -0.0147 -0.0120 -0.0098 AT. 27 F X -0.0147 0.0169 0.0245 0.0221 -0.0116 0.0026 Y 0.0015 0.0302 -0.0054 -0.0098 -0.0147 -0.0120 Z 0.0141 -0.0363 -0.0353 -0.0229 0.0167 0.0046 AT. 28 F X -0.0122 -0.0141 0.0353 0.0167 0.0046 0.0229 Y -0.0029 -0.0147 0.0245 0.0116 -0.0026 0.0221 Z -0.0067 -0.0015 0.0054 -0.0147 -0.0120 0.0098 AT. 29 N X 0.0354 -0.0358 0.0025 0.0252 0.0055 -0.0340 Y -0.0037 0.0354 0.0025 -0.0055 0.0340 0.0252 Z 0.0358 0.0037 -0.0025 0.0340 0.0252 0.0055 AT. 30 N X 0.0354 -0.0358 -0.0025 0.0252 -0.0055 -0.0340 Y -0.0037 0.0354 -0.0025 -0.0055 -0.0340 0.0252 Z -0.0358 -0.0037 -0.0025 -0.0340 0.0252 -0.0055 AT. 31 N X 0.0354 0.0358 0.0025 0.0252 -0.0055 0.0340 Y 0.0037 0.0354 -0.0025 0.0055 0.0340 0.0252 Z -0.0358 0.0037 0.0025 -0.0340 0.0252 0.0055 AT. 32 N X 0.0354 0.0358 -0.0025 0.0252 0.0055 0.0340 Y 0.0037 0.0354 0.0025 0.0055 -0.0340 0.0252 Z 0.0358 -0.0037 0.0025 0.0340 0.0252 -0.0055 AT. 33 O X -0.0141 0.0172 0.0022 -0.0126 -0.0039 -0.0057 Y -0.0073 -0.0141 0.0022 0.0039 0.0057 -0.0126 Z -0.0172 0.0073 -0.0022 0.0057 -0.0126 -0.0039 AT. 34 O X -0.0141 0.0172 -0.0022 -0.0126 0.0039 -0.0057 Y -0.0073 -0.0141 -0.0022 0.0039 -0.0057 -0.0126 Z 0.0172 -0.0073 -0.0022 -0.0057 -0.0126 0.0039 AT. 35 O X -0.0141 -0.0172 0.0022 -0.0126 0.0039 0.0057 Y 0.0073 -0.0141 -0.0022 -0.0039 0.0057 -0.0126 Z 0.0172 0.0073 0.0022 -0.0057 -0.0126 -0.0039 AT. 36 O X -0.0141 -0.0172 -0.0022 -0.0126 -0.0039 0.0057 Y 0.0073 -0.0141 0.0022 -0.0039 -0.0057 -0.0126 Z -0.0172 -0.0073 0.0022 0.0057 -0.0126 0.0039 FREQ(CM**-1) 184.09 184.09 184.09 200.74 200.74 200.74 AT. 1 U X -0.0005 0.0017 0.0010 -0.0013 0.0007 0.0024 Y 0.0010 -0.0005 0.0017 0.0024 -0.0013 0.0007 Z 0.0017 0.0010 -0.0005 0.0007 0.0024 -0.0013 AT. 2 U X 0.0005 0.0017 0.0010 0.0013 0.0007 0.0024 Y -0.0010 -0.0005 0.0017 -0.0024 -0.0013 0.0007 Z 0.0017 -0.0010 0.0005 0.0007 -0.0024 0.0013 AT. 3 U X 0.0005 0.0017 -0.0010 0.0013 0.0007 -0.0024 Y 0.0010 0.0005 0.0017 0.0024 0.0013 0.0007 Z 0.0017 -0.0010 -0.0005 0.0007 -0.0024 -0.0013 AT. 4 U X -0.0005 0.0017 -0.0010 -0.0013 0.0007 -0.0024 Y -0.0010 0.0005 0.0017 -0.0024 0.0013 0.0007 Z 0.0017 0.0010 0.0005 0.0007 0.0024 0.0013 AT. 5 F X 0.0278 -0.0367 0.0039 0.0084 -0.0123 -0.0260 Y -0.0178 -0.0137 -0.0031 0.0083 0.0315 -0.0070 Z 0.0196 -0.0085 0.0055 0.0058 -0.0178 -0.0111 AT. 6 F X -0.0278 -0.0367 0.0039 -0.0084 -0.0123 -0.0260 Y 0.0178 -0.0137 -0.0031 -0.0083 0.0315 -0.0070 Z 0.0196 0.0085 -0.0055 0.0058 0.0178 0.0111 AT. 7 F X -0.0278 -0.0367 -0.0039 -0.0084 -0.0123 0.0260 Y -0.0178 0.0137 -0.0031 0.0083 -0.0315 -0.0070 Z 0.0196 0.0085 0.0055 0.0058 0.0178 -0.0111 AT. 8 F X 0.0278 -0.0367 -0.0039 0.0084 -0.0123 0.0260 Y 0.0178 0.0137 -0.0031 -0.0083 -0.0315 -0.0070 Z 0.0196 -0.0085 -0.0055 0.0058 -0.0178 0.0111 AT. 9 F X 0.0055 0.0196 -0.0085 -0.0111 0.0058 -0.0178 Y 0.0039 0.0278 -0.0367 -0.0260 0.0084 -0.0123 Z -0.0031 -0.0178 -0.0137 -0.0070 0.0083 0.0315 AT. 10 F X -0.0137 -0.0031 -0.0178 0.0315 -0.0070 0.0083 Y -0.0085 0.0055 0.0196 -0.0178 -0.0111 0.0058 Z -0.0367 0.0039 0.0278 -0.0123 -0.0260 0.0084 AT. 11 F X -0.0055 0.0196 -0.0085 0.0111 0.0058 -0.0178 Y -0.0039 0.0278 -0.0367 0.0260 0.0084 -0.0123 Z -0.0031 0.0178 0.0137 -0.0070 -0.0083 -0.0315 AT. 12 F X -0.0137 -0.0031 0.0178 0.0315 -0.0070 -0.0083 Y 0.0085 -0.0055 0.0196 0.0178 0.0111 0.0058 Z -0.0367 0.0039 -0.0278 -0.0123 -0.0260 -0.0084 AT. 13 F X -0.0055 0.0196 0.0085 0.0111 0.0058 0.0178 Y 0.0039 -0.0278 -0.0367 -0.0260 -0.0084 -0.0123 Z -0.0031 0.0178 -0.0137 -0.0070 -0.0083 0.0315 AT. 14 F X 0.0137 -0.0031 -0.0178 -0.0315 -0.0070 0.0083 Y 0.0085 0.0055 0.0196 0.0178 -0.0111 0.0058 Z -0.0367 -0.0039 -0.0278 -0.0123 0.0260 -0.0084 AT. 15 F X 0.0055 0.0196 0.0085 -0.0111 0.0058 0.0178 Y -0.0039 -0.0278 -0.0367 0.0260 -0.0084 -0.0123 Z -0.0031 -0.0178 0.0137 -0.0070 0.0083 -0.0315 AT. 16 F X 0.0137 -0.0031 0.0178 -0.0315 -0.0070 -0.0083 Y -0.0085 -0.0055 0.0196 -0.0178 0.0111 0.0058 Z -0.0367 -0.0039 0.0278 -0.0123 0.0260 0.0084 AT. 17 F X 0.0252 -0.0295 -0.0098 0.0077 -0.0180 -0.0166 Y -0.0132 -0.0121 0.0034 -0.0118 0.0217 0.0049 Z 0.0176 -0.0067 -0.0074 0.0195 -0.0155 -0.0087 AT. 18 F X -0.0252 -0.0295 -0.0098 -0.0077 -0.0180 -0.0166 Y 0.0132 -0.0121 0.0034 0.0118 0.0217 0.0049 Z 0.0176 0.0067 0.0074 0.0195 0.0155 0.0087 AT. 19 F X -0.0252 -0.0295 0.0098 -0.0077 -0.0180 0.0166 Y -0.0132 0.0121 0.0034 -0.0118 -0.0217 0.0049 Z 0.0176 0.0067 -0.0074 0.0195 0.0155 -0.0087 AT. 20 F X 0.0252 -0.0295 0.0098 0.0077 -0.0180 0.0166 Y 0.0132 0.0121 0.0034 0.0118 -0.0217 0.0049 Z 0.0176 -0.0067 0.0074 0.0195 -0.0155 0.0087 AT. 21 F X -0.0074 0.0176 -0.0067 -0.0087 0.0195 -0.0155 Y -0.0098 0.0252 -0.0295 -0.0166 0.0077 -0.0180 Z 0.0034 -0.0132 -0.0121 0.0049 -0.0118 0.0217 AT. 22 F X -0.0121 0.0034 -0.0132 0.0217 0.0049 -0.0118 Y -0.0067 -0.0074 0.0176 -0.0155 -0.0087 0.0195 Z -0.0295 -0.0098 0.0252 -0.0180 -0.0166 0.0077 AT. 23 F X 0.0074 0.0176 -0.0067 0.0087 0.0195 -0.0155 Y 0.0098 0.0252 -0.0295 0.0166 0.0077 -0.0180 Z 0.0034 0.0132 0.0121 0.0049 0.0118 -0.0217 AT. 24 F X -0.0121 0.0034 0.0132 0.0217 0.0049 0.0118 Y 0.0067 0.0074 0.0176 0.0155 0.0087 0.0195 Z -0.0295 -0.0098 -0.0252 -0.0180 -0.0166 -0.0077 AT. 25 F X 0.0074 0.0176 0.0067 0.0087 0.0195 0.0155 Y -0.0098 -0.0252 -0.0295 -0.0166 -0.0077 -0.0180 Z 0.0034 0.0132 -0.0121 0.0049 0.0118 0.0217 AT. 26 F X 0.0121 0.0034 -0.0132 -0.0217 0.0049 -0.0118 Y 0.0067 -0.0074 0.0176 0.0155 -0.0087 0.0195 Z -0.0295 0.0098 -0.0252 -0.0180 0.0166 -0.0077 AT. 27 F X -0.0074 0.0176 0.0067 -0.0087 0.0195 0.0155 Y 0.0098 -0.0252 -0.0295 0.0166 -0.0077 -0.0180 Z 0.0034 -0.0132 0.0121 0.0049 -0.0118 -0.0217 AT. 28 F X 0.0121 0.0034 0.0132 -0.0217 0.0049 0.0118 Y -0.0067 0.0074 0.0176 -0.0155 0.0087 0.0195 Z -0.0295 0.0098 0.0252 -0.0180 0.0166 0.0077 AT. 29 N X -0.0460 0.0144 -0.0381 0.0321 0.0096 0.0273 Y 0.0381 0.0460 0.0144 -0.0273 -0.0321 0.0096 Z 0.0144 0.0381 -0.0460 0.0096 -0.0273 0.0321 AT. 30 N X 0.0460 0.0144 -0.0381 -0.0321 0.0096 0.0273 Y -0.0381 0.0460 0.0144 0.0273 -0.0321 0.0096 Z 0.0144 -0.0381 0.0460 0.0096 0.0273 -0.0321 AT. 31 N X 0.0460 0.0144 0.0381 -0.0321 0.0096 -0.0273 Y 0.0381 -0.0460 0.0144 -0.0273 0.0321 0.0096 Z 0.0144 -0.0381 -0.0460 0.0096 0.0273 0.0321 AT. 32 N X -0.0460 0.0144 0.0381 0.0321 0.0096 -0.0273 Y -0.0381 -0.0460 0.0144 0.0273 0.0321 0.0096 Z 0.0144 0.0381 0.0460 0.0096 -0.0273 -0.0321 AT. 33 O X -0.0123 -0.0040 0.0136 -0.0396 -0.0104 -0.0251 Y -0.0136 0.0123 -0.0040 0.0251 0.0396 -0.0104 Z -0.0040 -0.0136 -0.0123 -0.0104 0.0251 -0.0396 AT. 34 O X 0.0123 -0.0040 0.0136 0.0396 -0.0104 -0.0251 Y 0.0136 0.0123 -0.0040 -0.0251 0.0396 -0.0104 Z -0.0040 0.0136 0.0123 -0.0104 -0.0251 0.0396 AT. 35 O X 0.0123 -0.0040 -0.0136 0.0396 -0.0104 0.0251 Y -0.0136 -0.0123 -0.0040 0.0251 -0.0396 -0.0104 Z -0.0040 0.0136 -0.0123 -0.0104 -0.0251 -0.0396 AT. 36 O X -0.0123 -0.0040 -0.0136 -0.0396 -0.0104 0.0251 Y 0.0136 -0.0123 -0.0040 -0.0251 -0.0396 -0.0104 Z -0.0040 -0.0136 0.0123 -0.0104 0.0251 0.0396 FREQ(CM**-1) 207.84 207.84 210.86 210.86 210.86 225.71 AT. 1 U X -0.0003 -0.0015 0.0018 0.0007 -0.0020 -0.0024 Y -0.0012 0.0010 0.0007 -0.0020 0.0018 -0.0024 Z 0.0015 0.0005 -0.0020 0.0018 0.0007 -0.0024 AT. 2 U X 0.0003 0.0015 0.0018 -0.0007 -0.0020 0.0024 Y 0.0012 -0.0010 0.0007 0.0020 0.0018 0.0024 Z 0.0015 0.0005 0.0020 0.0018 -0.0007 -0.0024 AT. 3 U X -0.0003 -0.0015 0.0018 -0.0007 0.0020 -0.0024 Y 0.0012 -0.0010 -0.0007 -0.0020 0.0018 0.0024 Z -0.0015 -0.0005 0.0020 0.0018 0.0007 0.0024 AT. 4 U X 0.0003 0.0015 0.0018 0.0007 0.0020 0.0024 Y -0.0012 0.0010 -0.0007 0.0020 0.0018 -0.0024 Z -0.0015 -0.0005 -0.0020 0.0018 -0.0007 0.0024 AT. 5 F X 0.0183 0.0118 0.0043 -0.0113 -0.0415 -0.0126 Y 0.0222 -0.0200 -0.0292 0.0127 -0.0079 -0.0127 Z -0.0006 0.0171 0.0161 -0.0118 -0.0073 -0.0023 AT. 6 F X -0.0183 -0.0118 0.0043 0.0113 -0.0415 0.0126 Y -0.0222 0.0200 -0.0292 -0.0127 -0.0079 0.0127 Z -0.0006 0.0171 -0.0161 -0.0118 0.0073 -0.0023 AT. 7 F X 0.0183 0.0118 0.0043 0.0113 0.0415 -0.0126 Y -0.0222 0.0200 0.0292 0.0127 -0.0079 0.0127 Z 0.0006 -0.0171 -0.0161 -0.0118 -0.0073 0.0023 AT. 8 F X -0.0183 -0.0118 0.0043 -0.0113 0.0415 0.0126 Y 0.0222 -0.0200 0.0292 -0.0127 -0.0079 -0.0127 Z 0.0006 -0.0171 0.0161 -0.0118 0.0073 0.0023 AT. 9 F X 0.0151 -0.0081 -0.0118 -0.0073 0.0161 -0.0023 Y 0.0010 -0.0218 -0.0113 -0.0415 0.0043 -0.0126 Z -0.0284 -0.0093 0.0127 -0.0079 -0.0292 -0.0127 AT. 10 F X 0.0062 0.0292 -0.0079 -0.0292 0.0127 -0.0127 Y -0.0145 -0.0091 -0.0073 0.0161 -0.0118 -0.0023 Z -0.0193 0.0100 -0.0415 0.0043 -0.0113 -0.0126 AT. 11 F X -0.0151 0.0081 -0.0118 0.0073 0.0161 0.0023 Y -0.0010 0.0218 -0.0113 0.0415 0.0043 0.0126 Z -0.0284 -0.0093 -0.0127 -0.0079 0.0292 -0.0127 AT. 12 F X -0.0062 -0.0292 -0.0079 -0.0292 -0.0127 0.0127 Y -0.0145 -0.0091 0.0073 -0.0161 -0.0118 -0.0023 Z 0.0193 -0.0100 -0.0415 0.0043 0.0113 0.0126 AT. 13 F X 0.0151 -0.0081 -0.0118 0.0073 -0.0161 -0.0023 Y -0.0010 0.0218 0.0113 -0.0415 0.0043 0.0126 Z 0.0284 0.0093 -0.0127 -0.0079 -0.0292 0.0127 AT. 14 F X -0.0062 -0.0292 -0.0079 0.0292 0.0127 0.0127 Y 0.0145 0.0091 -0.0073 -0.0161 -0.0118 0.0023 Z -0.0193 0.0100 0.0415 0.0043 0.0113 -0.0126 AT. 15 F X -0.0151 0.0081 -0.0118 -0.0073 -0.0161 0.0023 Y 0.0010 -0.0218 0.0113 0.0415 0.0043 -0.0126 Z 0.0284 0.0093 0.0127 -0.0079 0.0292 0.0127 AT. 16 F X 0.0062 0.0292 -0.0079 0.0292 -0.0127 -0.0127 Y 0.0145 0.0091 0.0073 0.0161 -0.0118 0.0023 Z 0.0193 -0.0100 0.0415 0.0043 -0.0113 0.0126 AT. 17 F X 0.0185 -0.0046 0.0143 0.0076 0.0157 0.0410 Y 0.0340 -0.0064 0.0265 -0.0073 0.0058 0.0150 Z -0.0123 0.0041 -0.0117 0.0045 0.0023 0.0012 AT. 18 F X -0.0185 0.0046 0.0143 -0.0076 0.0157 -0.0410 Y -0.0340 0.0064 0.0265 0.0073 0.0058 -0.0150 Z -0.0123 0.0041 0.0117 0.0045 -0.0023 0.0012 AT. 19 F X 0.0185 -0.0046 0.0143 -0.0076 -0.0157 0.0410 Y -0.0340 0.0064 -0.0265 -0.0073 0.0058 -0.0150 Z 0.0123 -0.0041 0.0117 0.0045 0.0023 -0.0012 AT. 20 F X -0.0185 0.0046 0.0143 0.0076 -0.0157 -0.0410 Y 0.0340 -0.0064 -0.0265 0.0073 0.0058 0.0150 Z 0.0123 -0.0041 -0.0117 0.0045 -0.0023 -0.0012 AT. 21 F X 0.0097 0.0086 0.0045 0.0023 -0.0117 0.0012 Y -0.0133 -0.0137 0.0076 0.0157 0.0143 0.0410 Z -0.0225 -0.0262 -0.0073 0.0058 0.0265 0.0150 AT. 22 F X -0.0115 0.0326 0.0058 0.0265 -0.0073 0.0150 Y 0.0026 -0.0127 0.0023 -0.0117 0.0045 0.0012 Z -0.0052 0.0183 0.0157 0.0143 0.0076 0.0410 AT. 23 F X -0.0097 -0.0086 0.0045 -0.0023 -0.0117 -0.0012 Y 0.0133 0.0137 0.0076 -0.0157 0.0143 -0.0410 Z -0.0225 -0.0262 0.0073 0.0058 -0.0265 0.0150 AT. 24 F X 0.0115 -0.0326 0.0058 0.0265 0.0073 -0.0150 Y 0.0026 -0.0127 -0.0023 0.0117 0.0045 0.0012 Z 0.0052 -0.0183 0.0157 0.0143 -0.0076 -0.0410 AT. 25 F X 0.0097 0.0086 0.0045 -0.0023 0.0117 0.0012 Y 0.0133 0.0137 -0.0076 0.0157 0.0143 -0.0410 Z 0.0225 0.0262 0.0073 0.0058 0.0265 -0.0150 AT. 26 F X 0.0115 -0.0326 0.0058 -0.0265 -0.0073 -0.0150 Y -0.0026 0.0127 0.0023 0.0117 0.0045 -0.0012 Z -0.0052 0.0183 -0.0157 0.0143 -0.0076 0.0410 AT. 27 F X -0.0097 -0.0086 0.0045 0.0023 0.0117 -0.0012 Y -0.0133 -0.0137 -0.0076 -0.0157 0.0143 0.0410 Z 0.0225 0.0262 -0.0073 0.0058 -0.0265 -0.0150 AT. 28 F X -0.0115 0.0326 0.0058 -0.0265 0.0073 0.0150 Y -0.0026 0.0127 -0.0023 -0.0117 0.0045 -0.0012 Z 0.0052 -0.0183 -0.0157 0.0143 0.0076 -0.0410 AT. 29 N X 0.0076 -0.0178 0.0010 -0.0132 -0.0060 -0.0047 Y -0.0192 0.0024 0.0132 0.0060 0.0010 -0.0047 Z -0.0116 -0.0155 0.0060 0.0010 -0.0132 0.0047 AT. 30 N X -0.0076 0.0178 0.0010 0.0132 -0.0060 0.0047 Y 0.0192 -0.0024 0.0132 -0.0060 0.0010 0.0047 Z -0.0116 -0.0155 -0.0060 0.0010 0.0132 0.0047 AT. 31 N X 0.0076 -0.0178 0.0010 0.0132 0.0060 -0.0047 Y 0.0192 -0.0024 -0.0132 0.0060 0.0010 0.0047 Z 0.0116 0.0155 -0.0060 0.0010 -0.0132 -0.0047 AT. 32 N X -0.0076 0.0178 0.0010 -0.0132 0.0060 0.0047 Y -0.0192 0.0024 -0.0132 -0.0060 0.0010 -0.0047 Z 0.0116 0.0155 0.0060 0.0010 0.0132 -0.0047 AT. 33 O X -0.0374 0.0158 -0.0391 -0.0141 0.0335 -0.0047 Y 0.0324 0.0245 0.0141 -0.0335 -0.0391 -0.0047 Z -0.0051 0.0403 -0.0335 -0.0391 -0.0141 0.0047 AT. 34 O X 0.0374 -0.0158 -0.0391 0.0141 0.0335 0.0047 Y -0.0324 -0.0245 0.0141 0.0335 -0.0391 0.0047 Z -0.0051 0.0403 0.0335 -0.0391 0.0141 0.0047 AT. 35 O X -0.0374 0.0158 -0.0391 0.0141 -0.0335 -0.0047 Y -0.0324 -0.0245 -0.0141 -0.0335 -0.0391 0.0047 Z 0.0051 -0.0403 0.0335 -0.0391 -0.0141 -0.0047 AT. 36 O X 0.0374 -0.0158 -0.0391 -0.0141 -0.0335 0.0047 Y 0.0324 0.0245 -0.0141 0.0335 -0.0391 -0.0047 Z 0.0051 -0.0403 -0.0335 -0.0391 0.0141 -0.0047 FREQ(CM**-1) 228.64 228.64 228.64 228.67 229.23 229.23 AT. 1 U X -0.0001 -0.0009 0.0013 -0.0033 0.0024 0.0032 Y 0.0013 -0.0001 -0.0009 -0.0033 0.0016 -0.0037 Z -0.0009 0.0013 -0.0001 -0.0033 -0.0040 0.0005 AT. 2 U X 0.0001 -0.0009 0.0013 0.0033 -0.0024 -0.0032 Y -0.0013 -0.0001 -0.0009 0.0033 -0.0016 0.0037 Z -0.0009 -0.0013 0.0001 -0.0033 -0.0040 0.0005 AT. 3 U X 0.0001 -0.0009 -0.0013 -0.0033 0.0024 0.0032 Y 0.0013 0.0001 -0.0009 0.0033 -0.0016 0.0037 Z -0.0009 -0.0013 -0.0001 0.0033 0.0040 -0.0005 AT. 4 U X -0.0001 -0.0009 -0.0013 0.0033 -0.0024 -0.0032 Y -0.0013 0.0001 -0.0009 -0.0033 0.0016 -0.0037 Z -0.0009 0.0013 0.0001 0.0033 0.0040 -0.0005 AT. 5 F X -0.0339 -0.0384 -0.0171 0.0389 0.0119 0.0184 Y -0.0217 0.0038 0.0012 0.0145 -0.0381 0.0158 Z 0.0098 -0.0216 -0.0124 -0.0030 0.0185 -0.0093 AT. 6 F X 0.0339 -0.0384 -0.0171 -0.0389 -0.0119 -0.0184 Y 0.0217 0.0038 0.0012 -0.0145 0.0381 -0.0158 Z 0.0098 0.0216 0.0124 -0.0030 0.0185 -0.0093 AT. 7 F X 0.0339 -0.0384 0.0171 0.0389 0.0119 0.0184 Y -0.0217 -0.0038 0.0012 -0.0145 0.0381 -0.0158 Z 0.0098 0.0216 -0.0124 0.0030 -0.0185 0.0093 AT. 8 F X -0.0339 -0.0384 0.0171 -0.0389 -0.0119 -0.0184 Y 0.0217 -0.0038 0.0012 0.0145 -0.0381 0.0158 Z 0.0098 -0.0216 0.0124 0.0030 -0.0185 0.0093 AT. 9 F X -0.0124 0.0098 -0.0216 -0.0030 -0.0173 -0.0114 Y -0.0171 -0.0339 -0.0384 0.0389 0.0100 -0.0196 Z 0.0012 -0.0217 0.0038 0.0145 0.0327 0.0251 AT. 10 F X 0.0038 0.0012 -0.0217 0.0145 0.0053 -0.0409 Y -0.0216 -0.0124 0.0098 -0.0030 -0.0012 0.0207 Z -0.0384 -0.0171 -0.0339 0.0389 -0.0219 0.0011 AT. 11 F X 0.0124 0.0098 -0.0216 0.0030 0.0173 0.0114 Y 0.0171 -0.0339 -0.0384 -0.0389 -0.0100 0.0196 Z 0.0012 0.0217 -0.0038 0.0145 0.0327 0.0251 AT. 12 F X 0.0038 0.0012 0.0217 -0.0145 -0.0053 0.0409 Y 0.0216 0.0124 0.0098 -0.0030 -0.0012 0.0207 Z -0.0384 -0.0171 0.0339 -0.0389 0.0219 -0.0011 AT. 13 F X 0.0124 0.0098 0.0216 -0.0030 -0.0173 -0.0114 Y -0.0171 0.0339 -0.0384 -0.0389 -0.0100 0.0196 Z 0.0012 0.0217 0.0038 -0.0145 -0.0327 -0.0251 AT. 14 F X -0.0038 0.0012 -0.0217 -0.0145 -0.0053 0.0409 Y 0.0216 -0.0124 0.0098 0.0030 0.0012 -0.0207 Z -0.0384 0.0171 0.0339 0.0389 -0.0219 0.0011 AT. 15 F X -0.0124 0.0098 0.0216 0.0030 0.0173 0.0114 Y 0.0171 0.0339 -0.0384 0.0389 0.0100 -0.0196 Z 0.0012 -0.0217 -0.0038 -0.0145 -0.0327 -0.0251 AT. 16 F X -0.0038 0.0012 0.0217 0.0145 0.0053 -0.0409 Y -0.0216 0.0124 0.0098 0.0030 0.0012 -0.0207 Z -0.0384 0.0171 -0.0339 -0.0389 0.0219 -0.0011 AT. 17 F X 0.0272 0.0247 0.0222 0.0128 0.0099 -0.0086 Y 0.0127 0.0062 -0.0023 -0.0031 -0.0028 0.0077 Z -0.0018 0.0121 0.0105 -0.0023 0.0005 -0.0119 AT. 18 F X -0.0272 0.0247 0.0222 -0.0128 -0.0099 0.0086 Y -0.0127 0.0062 -0.0023 0.0031 0.0028 -0.0077 Z -0.0018 -0.0121 -0.0105 -0.0023 0.0005 -0.0119 AT. 19 F X -0.0272 0.0247 -0.0222 0.0128 0.0099 -0.0086 Y 0.0127 -0.0062 -0.0023 0.0031 0.0028 -0.0077 Z -0.0018 -0.0121 0.0105 0.0023 -0.0005 0.0119 AT. 20 F X 0.0272 0.0247 -0.0222 -0.0128 -0.0099 0.0086 Y -0.0127 -0.0062 -0.0023 -0.0031 -0.0028 0.0077 Z -0.0018 0.0121 -0.0105 0.0023 -0.0005 0.0119 AT. 21 F X 0.0105 -0.0018 0.0121 -0.0023 -0.0106 0.0055 Y 0.0222 0.0272 0.0247 0.0128 -0.0124 -0.0043 Z -0.0023 0.0127 0.0062 -0.0031 0.0081 -0.0014 AT. 22 F X 0.0062 -0.0023 0.0127 -0.0031 -0.0053 -0.0063 Y 0.0121 0.0105 -0.0018 -0.0023 0.0101 0.0064 Z 0.0247 0.0222 0.0272 0.0128 0.0025 0.0129 AT. 23 F X -0.0105 -0.0018 0.0121 0.0023 0.0106 -0.0055 Y -0.0222 0.0272 0.0247 -0.0128 0.0124 0.0043 Z -0.0023 -0.0127 -0.0062 -0.0031 0.0081 -0.0014 AT. 24 F X 0.0062 -0.0023 -0.0127 0.0031 0.0053 0.0063 Y -0.0121 -0.0105 -0.0018 -0.0023 0.0101 0.0064 Z 0.0247 0.0222 -0.0272 -0.0128 -0.0025 -0.0129 AT. 25 F X -0.0105 -0.0018 -0.0121 -0.0023 -0.0106 0.0055 Y 0.0222 -0.0272 0.0247 -0.0128 0.0124 0.0043 Z -0.0023 -0.0127 0.0062 0.0031 -0.0081 0.0014 AT. 26 F X -0.0062 -0.0023 0.0127 0.0031 0.0053 0.0063 Y -0.0121 0.0105 -0.0018 0.0023 -0.0101 -0.0064 Z 0.0247 -0.0222 -0.0272 0.0128 0.0025 0.0129 AT. 27 F X 0.0105 -0.0018 -0.0121 0.0023 0.0106 -0.0055 Y -0.0222 -0.0272 0.0247 0.0128 -0.0124 -0.0043 Z -0.0023 0.0127 -0.0062 0.0031 -0.0081 0.0014 AT. 28 F X -0.0062 -0.0023 -0.0127 -0.0031 -0.0053 -0.0063 Y 0.0121 -0.0105 -0.0018 0.0023 -0.0101 -0.0064 Z 0.0247 -0.0222 0.0272 -0.0128 -0.0025 -0.0129 AT. 29 N X 0.0064 0.0061 -0.0031 -0.0129 -0.0147 0.0135 Y 0.0031 -0.0064 0.0061 -0.0129 0.0190 0.0060 Z 0.0061 0.0031 0.0064 0.0129 0.0043 0.0195 AT. 30 N X -0.0064 0.0061 -0.0031 0.0129 0.0147 -0.0135 Y -0.0031 -0.0064 0.0061 0.0129 -0.0190 -0.0060 Z 0.0061 -0.0031 -0.0064 0.0129 0.0043 0.0195 AT. 31 N X -0.0064 0.0061 0.0031 -0.0129 -0.0147 0.0135 Y 0.0031 0.0064 0.0061 0.0129 -0.0190 -0.0060 Z 0.0061 -0.0031 0.0064 -0.0129 -0.0043 -0.0195 AT. 32 N X 0.0064 0.0061 0.0031 0.0129 0.0147 -0.0135 Y -0.0031 0.0064 0.0061 -0.0129 0.0190 0.0060 Z 0.0061 0.0031 -0.0064 -0.0129 -0.0043 -0.0195 AT. 33 O X 0.0117 0.0164 -0.0081 -0.0129 -0.0362 0.0048 Y 0.0081 -0.0117 0.0164 -0.0129 0.0222 0.0289 Z 0.0164 0.0081 0.0117 0.0129 -0.0140 0.0337 AT. 34 O X -0.0117 0.0164 -0.0081 0.0129 0.0362 -0.0048 Y -0.0081 -0.0117 0.0164 0.0129 -0.0222 -0.0289 Z 0.0164 -0.0081 -0.0117 0.0129 -0.0140 0.0337 AT. 35 O X -0.0117 0.0164 0.0081 -0.0129 -0.0362 0.0048 Y 0.0081 0.0117 0.0164 0.0129 -0.0222 -0.0289 Z 0.0164 -0.0081 0.0117 -0.0129 0.0140 -0.0337 AT. 36 O X 0.0117 0.0164 0.0081 0.0129 0.0362 -0.0048 Y -0.0081 0.0117 0.0164 -0.0129 0.0222 0.0289 Z 0.0164 0.0081 -0.0117 -0.0129 0.0140 -0.0337 FREQ(CM**-1) 236.85 236.85 236.85 248.91 248.91 248.91 AT. 1 U X -0.0019 -0.0035 -0.0001 0.0011 0.0021 0.0049 Y -0.0001 -0.0019 -0.0035 0.0049 0.0011 0.0021 Z -0.0035 -0.0001 -0.0019 0.0021 0.0049 0.0011 AT. 2 U X 0.0019 -0.0035 -0.0001 -0.0011 0.0021 0.0049 Y 0.0001 -0.0019 -0.0035 -0.0049 0.0011 0.0021 Z -0.0035 0.0001 0.0019 0.0021 -0.0049 -0.0011 AT. 3 U X 0.0019 -0.0035 0.0001 -0.0011 0.0021 -0.0049 Y -0.0001 0.0019 -0.0035 0.0049 -0.0011 0.0021 Z -0.0035 0.0001 -0.0019 0.0021 -0.0049 0.0011 AT. 4 U X -0.0019 -0.0035 0.0001 0.0011 0.0021 -0.0049 Y 0.0001 0.0019 -0.0035 -0.0049 -0.0011 0.0021 Z -0.0035 -0.0001 0.0019 0.0021 0.0049 -0.0011 AT. 5 F X 0.0138 0.0093 -0.0004 -0.0140 -0.0124 -0.0074 Y 0.0143 -0.0189 0.0016 -0.0042 0.0052 -0.0018 Z -0.0076 0.0139 -0.0020 0.0056 0.0013 -0.0026 AT. 6 F X -0.0138 0.0093 -0.0004 0.0140 -0.0124 -0.0074 Y -0.0143 -0.0189 0.0016 0.0042 0.0052 -0.0018 Z -0.0076 -0.0139 0.0020 0.0056 -0.0013 0.0026 AT. 7 F X -0.0138 0.0093 0.0004 0.0140 -0.0124 0.0074 Y 0.0143 0.0189 0.0016 -0.0042 -0.0052 -0.0018 Z -0.0076 -0.0139 -0.0020 0.0056 -0.0013 -0.0026 AT. 8 F X 0.0138 0.0093 0.0004 -0.0140 -0.0124 0.0074 Y -0.0143 0.0189 0.0016 0.0042 -0.0052 -0.0018 Z -0.0076 0.0139 0.0020 0.0056 0.0013 0.0026 AT. 9 F X -0.0020 -0.0076 0.0139 -0.0026 0.0056 0.0013 Y -0.0004 0.0138 0.0093 -0.0074 -0.0140 -0.0124 Z 0.0016 0.0143 -0.0189 -0.0018 -0.0042 0.0052 AT. 10 F X -0.0189 0.0016 0.0143 0.0052 -0.0018 -0.0042 Y 0.0139 -0.0020 -0.0076 0.0013 -0.0026 0.0056 Z 0.0093 -0.0004 0.0138 -0.0124 -0.0074 -0.0140 AT. 11 F X 0.0020 -0.0076 0.0139 0.0026 0.0056 0.0013 Y 0.0004 0.0138 0.0093 0.0074 -0.0140 -0.0124 Z 0.0016 -0.0143 0.0189 -0.0018 0.0042 -0.0052 AT. 12 F X -0.0189 0.0016 -0.0143 0.0052 -0.0018 0.0042 Y -0.0139 0.0020 -0.0076 -0.0013 0.0026 0.0056 Z 0.0093 -0.0004 -0.0138 -0.0124 -0.0074 0.0140 AT. 13 F X 0.0020 -0.0076 -0.0139 0.0026 0.0056 -0.0013 Y -0.0004 -0.0138 0.0093 -0.0074 0.0140 -0.0124 Z 0.0016 -0.0143 -0.0189 -0.0018 0.0042 0.0052 AT. 14 F X 0.0189 0.0016 0.0143 -0.0052 -0.0018 -0.0042 Y -0.0139 -0.0020 -0.0076 -0.0013 -0.0026 0.0056 Z 0.0093 0.0004 -0.0138 -0.0124 0.0074 0.0140 AT. 15 F X -0.0020 -0.0076 -0.0139 -0.0026 0.0056 -0.0013 Y 0.0004 -0.0138 0.0093 0.0074 0.0140 -0.0124 Z 0.0016 0.0143 0.0189 -0.0018 -0.0042 -0.0052 AT. 16 F X 0.0189 0.0016 -0.0143 -0.0052 -0.0018 0.0042 Y 0.0139 0.0020 -0.0076 0.0013 0.0026 0.0056 Z 0.0093 0.0004 0.0138 -0.0124 0.0074 -0.0140 AT. 17 F X 0.0121 -0.0083 0.0313 -0.0247 -0.0303 -0.0077 Y -0.0153 0.0234 -0.0032 -0.0080 0.0228 -0.0035 Z 0.0119 -0.0207 0.0112 0.0033 -0.0207 -0.0011 AT. 18 F X -0.0121 -0.0083 0.0313 0.0247 -0.0303 -0.0077 Y 0.0153 0.0234 -0.0032 0.0080 0.0228 -0.0035 Z 0.0119 0.0207 -0.0112 0.0033 0.0207 0.0011 AT. 19 F X -0.0121 -0.0083 -0.0313 0.0247 -0.0303 0.0077 Y -0.0153 -0.0234 -0.0032 -0.0080 -0.0228 -0.0035 Z 0.0119 0.0207 0.0112 0.0033 0.0207 -0.0011 AT. 20 F X 0.0121 -0.0083 -0.0313 -0.0247 -0.0303 0.0077 Y 0.0153 -0.0234 -0.0032 0.0080 -0.0228 -0.0035 Z 0.0119 -0.0207 -0.0112 0.0033 -0.0207 0.0011 AT. 21 F X 0.0112 0.0119 -0.0207 -0.0011 0.0033 -0.0207 Y 0.0313 0.0121 -0.0083 -0.0077 -0.0247 -0.0303 Z -0.0032 -0.0153 0.0234 -0.0035 -0.0080 0.0228 AT. 22 F X 0.0234 -0.0032 -0.0153 0.0228 -0.0035 -0.0080 Y -0.0207 0.0112 0.0119 -0.0207 -0.0011 0.0033 Z -0.0083 0.0313 0.0121 -0.0303 -0.0077 -0.0247 AT. 23 F X -0.0112 0.0119 -0.0207 0.0011 0.0033 -0.0207 Y -0.0313 0.0121 -0.0083 0.0077 -0.0247 -0.0303 Z -0.0032 0.0153 -0.0234 -0.0035 0.0080 -0.0228 AT. 24 F X 0.0234 -0.0032 0.0153 0.0228 -0.0035 0.0080 Y 0.0207 -0.0112 0.0119 0.0207 0.0011 0.0033 Z -0.0083 0.0313 -0.0121 -0.0303 -0.0077 0.0247 AT. 25 F X -0.0112 0.0119 0.0207 0.0011 0.0033 0.0207 Y 0.0313 -0.0121 -0.0083 -0.0077 0.0247 -0.0303 Z -0.0032 0.0153 0.0234 -0.0035 0.0080 0.0228 AT. 26 F X -0.0234 -0.0032 -0.0153 -0.0228 -0.0035 -0.0080 Y 0.0207 0.0112 0.0119 0.0207 -0.0011 0.0033 Z -0.0083 -0.0313 -0.0121 -0.0303 0.0077 0.0247 AT. 27 F X 0.0112 0.0119 0.0207 -0.0011 0.0033 0.0207 Y -0.0313 -0.0121 -0.0083 0.0077 0.0247 -0.0303 Z -0.0032 -0.0153 -0.0234 -0.0035 -0.0080 -0.0228 AT. 28 F X -0.0234 -0.0032 0.0153 -0.0228 -0.0035 0.0080 Y -0.0207 -0.0112 0.0119 -0.0207 0.0011 0.0033 Z -0.0083 -0.0313 0.0121 -0.0303 0.0077 -0.0247 AT. 29 N X -0.0078 0.0041 -0.0059 0.0107 0.0029 0.0021 Y 0.0059 0.0078 0.0041 -0.0021 -0.0107 0.0029 Z 0.0041 0.0059 -0.0078 0.0029 -0.0021 0.0107 AT. 30 N X 0.0078 0.0041 -0.0059 -0.0107 0.0029 0.0021 Y -0.0059 0.0078 0.0041 0.0021 -0.0107 0.0029 Z 0.0041 -0.0059 0.0078 0.0029 0.0021 -0.0107 AT. 31 N X 0.0078 0.0041 0.0059 -0.0107 0.0029 -0.0021 Y 0.0059 -0.0078 0.0041 -0.0021 0.0107 0.0029 Z 0.0041 -0.0059 -0.0078 0.0029 0.0021 0.0107 AT. 32 N X -0.0078 0.0041 0.0059 0.0107 0.0029 -0.0021 Y -0.0059 -0.0078 0.0041 0.0021 0.0107 0.0029 Z 0.0041 0.0059 0.0078 0.0029 -0.0021 -0.0107 AT. 33 O X 0.0044 0.0443 -0.0336 0.0480 0.0129 0.0290 Y 0.0336 -0.0044 0.0443 -0.0290 -0.0480 0.0129 Z 0.0443 0.0336 0.0044 0.0129 -0.0290 0.0480 AT. 34 O X -0.0044 0.0443 -0.0336 -0.0480 0.0129 0.0290 Y -0.0336 -0.0044 0.0443 0.0290 -0.0480 0.0129 Z 0.0443 -0.0336 -0.0044 0.0129 0.0290 -0.0480 AT. 35 O X -0.0044 0.0443 0.0336 -0.0480 0.0129 -0.0290 Y 0.0336 0.0044 0.0443 -0.0290 0.0480 0.0129 Z 0.0443 -0.0336 0.0044 0.0129 0.0290 0.0480 AT. 36 O X 0.0044 0.0443 0.0336 0.0480 0.0129 -0.0290 Y -0.0336 0.0044 0.0443 0.0290 0.0480 0.0129 Z 0.0443 0.0336 -0.0044 0.0129 -0.0290 -0.0480 FREQ(CM**-1) 258.41 258.41 467.87 467.87 467.87 478.67 AT. 1 U X -0.0010 0.0016 -0.0004 -0.0017 0.0019 0.0018 Y 0.0019 0.0000 0.0019 -0.0004 -0.0017 -0.0014 Z -0.0009 -0.0016 -0.0017 0.0019 -0.0004 -0.0004 AT. 2 U X 0.0010 -0.0016 0.0004 -0.0017 0.0019 -0.0018 Y -0.0019 0.0000 -0.0019 -0.0004 -0.0017 0.0014 Z -0.0009 -0.0016 -0.0017 -0.0019 0.0004 -0.0004 AT. 3 U X -0.0010 0.0016 0.0004 -0.0017 -0.0019 0.0018 Y -0.0019 0.0000 0.0019 0.0004 -0.0017 0.0014 Z 0.0009 0.0016 -0.0017 -0.0019 -0.0004 0.0004 AT. 4 U X 0.0010 -0.0016 -0.0004 -0.0017 -0.0019 -0.0018 Y 0.0019 0.0000 -0.0019 0.0004 -0.0017 -0.0014 Z 0.0009 0.0016 -0.0017 0.0019 0.0004 0.0004 AT. 5 F X 0.0162 -0.0032 0.0015 0.0118 -0.0107 -0.0095 Y 0.0113 0.0138 -0.0016 -0.0176 0.0194 0.0187 Z 0.0003 -0.0124 -0.0009 -0.0290 0.0286 0.0278 AT. 6 F X -0.0162 0.0032 -0.0015 0.0118 -0.0107 0.0095 Y -0.0113 -0.0138 0.0016 -0.0176 0.0194 -0.0187 Z 0.0003 -0.0124 -0.0009 0.0290 -0.0286 0.0278 AT. 7 F X 0.0162 -0.0032 -0.0015 0.0118 0.0107 -0.0095 Y -0.0113 -0.0138 -0.0016 0.0176 0.0194 -0.0187 Z -0.0003 0.0124 -0.0009 0.0290 0.0286 -0.0278 AT. 8 F X -0.0162 0.0032 0.0015 0.0118 0.0107 0.0095 Y 0.0113 0.0138 0.0016 0.0176 0.0194 0.0187 Z -0.0003 0.0124 -0.0009 -0.0290 -0.0286 -0.0278 AT. 9 F X -0.0109 0.0060 0.0286 -0.0009 -0.0290 -0.0287 Y -0.0108 -0.0124 -0.0107 0.0015 0.0118 0.0102 Z 0.0063 -0.0167 0.0194 -0.0016 -0.0176 -0.0175 AT. 10 F X -0.0176 0.0028 -0.0176 0.0194 -0.0016 -0.0012 Y 0.0106 0.0065 -0.0290 0.0286 -0.0009 0.0008 Z -0.0053 0.0156 0.0118 -0.0107 0.0015 -0.0007 AT. 11 F X 0.0109 -0.0060 -0.0286 -0.0009 -0.0290 0.0287 Y 0.0108 0.0124 0.0107 0.0015 0.0118 -0.0102 Z 0.0063 -0.0167 0.0194 0.0016 0.0176 -0.0175 AT. 12 F X 0.0176 -0.0028 -0.0176 0.0194 0.0016 0.0012 Y 0.0106 0.0065 0.0290 -0.0286 -0.0009 0.0008 Z 0.0053 -0.0156 0.0118 -0.0107 -0.0015 0.0007 AT. 13 F X -0.0109 0.0060 -0.0286 -0.0009 0.0290 -0.0287 Y 0.0108 0.0124 -0.0107 -0.0015 0.0118 -0.0102 Z -0.0063 0.0167 0.0194 0.0016 -0.0176 0.0175 AT. 14 F X 0.0176 -0.0028 0.0176 0.0194 -0.0016 0.0012 Y -0.0106 -0.0065 0.0290 0.0286 -0.0009 -0.0008 Z -0.0053 0.0156 0.0118 0.0107 -0.0015 -0.0007 AT. 15 F X 0.0109 -0.0060 0.0286 -0.0009 0.0290 0.0287 Y -0.0108 -0.0124 0.0107 -0.0015 0.0118 0.0102 Z -0.0063 0.0167 0.0194 -0.0016 0.0176 0.0175 AT. 16 F X -0.0176 0.0028 0.0176 0.0194 0.0016 -0.0012 Y -0.0106 -0.0065 -0.0290 -0.0286 -0.0009 -0.0008 Z 0.0053 -0.0156 0.0118 0.0107 0.0015 0.0007 AT. 17 F X -0.0106 0.0196 -0.0029 -0.0061 0.0032 0.0038 Y -0.0156 -0.0314 0.0011 0.0099 -0.0096 -0.0107 Z 0.0087 0.0241 0.0016 0.0139 -0.0135 -0.0152 AT. 18 F X 0.0106 -0.0196 0.0029 -0.0061 0.0032 -0.0038 Y 0.0156 0.0314 -0.0011 0.0099 -0.0096 0.0107 Z 0.0087 0.0241 0.0016 -0.0139 0.0135 -0.0152 AT. 19 F X -0.0106 0.0196 0.0029 -0.0061 -0.0032 0.0038 Y 0.0156 0.0314 0.0011 -0.0099 -0.0096 0.0107 Z -0.0087 -0.0241 0.0016 -0.0139 -0.0135 0.0152 AT. 20 F X 0.0106 -0.0196 -0.0029 -0.0061 -0.0032 -0.0038 Y -0.0156 -0.0314 -0.0011 -0.0099 -0.0096 -0.0107 Z -0.0087 -0.0241 0.0016 0.0139 0.0135 0.0152 AT. 21 F X 0.0166 -0.0196 -0.0135 0.0016 0.0139 0.0147 Y 0.0223 -0.0006 0.0032 -0.0029 -0.0061 -0.0059 Z -0.0194 0.0292 -0.0096 0.0011 0.0099 0.0102 AT. 22 F X 0.0350 0.0022 0.0099 -0.0096 0.0011 0.0004 Y -0.0252 -0.0046 0.0139 -0.0135 0.0016 0.0005 Z -0.0117 -0.0190 -0.0061 0.0032 -0.0029 0.0021 AT. 23 F X -0.0166 0.0196 0.0135 0.0016 0.0139 -0.0147 Y -0.0223 0.0006 -0.0032 -0.0029 -0.0061 0.0059 Z -0.0194 0.0292 -0.0096 -0.0011 -0.0099 0.0102 AT. 24 F X -0.0350 -0.0022 0.0099 -0.0096 -0.0011 -0.0004 Y -0.0252 -0.0046 -0.0139 0.0135 0.0016 0.0005 Z 0.0117 0.0190 -0.0061 0.0032 0.0029 -0.0021 AT. 25 F X 0.0166 -0.0196 0.0135 0.0016 -0.0139 0.0147 Y -0.0223 0.0006 0.0032 0.0029 -0.0061 0.0059 Z 0.0194 -0.0292 -0.0096 -0.0011 0.0099 -0.0102 AT. 26 F X -0.0350 -0.0022 -0.0099 -0.0096 0.0011 -0.0004 Y 0.0252 0.0046 -0.0139 -0.0135 0.0016 -0.0005 Z -0.0117 -0.0190 -0.0061 -0.0032 0.0029 0.0021 AT. 27 F X -0.0166 0.0196 -0.0135 0.0016 -0.0139 -0.0147 Y 0.0223 -0.0006 -0.0032 0.0029 -0.0061 -0.0059 Z 0.0194 -0.0292 -0.0096 0.0011 -0.0099 -0.0102 AT. 28 F X 0.0350 0.0022 -0.0099 -0.0096 -0.0011 0.0004 Y 0.0252 0.0046 0.0139 0.0135 0.0016 -0.0005 Z 0.0117 0.0190 -0.0061 -0.0032 -0.0029 -0.0021 AT. 29 N X -0.0004 -0.0050 0.0063 0.0072 -0.0011 -0.0027 Y -0.0041 0.0028 0.0011 -0.0063 0.0072 0.0079 Z -0.0045 -0.0021 0.0072 0.0011 0.0063 0.0053 AT. 30 N X 0.0004 0.0050 -0.0063 0.0072 -0.0011 0.0027 Y 0.0041 -0.0028 -0.0011 -0.0063 0.0072 -0.0079 Z -0.0045 -0.0021 0.0072 -0.0011 -0.0063 0.0053 AT. 31 N X -0.0004 -0.0050 -0.0063 0.0072 0.0011 -0.0027 Y 0.0041 -0.0028 0.0011 0.0063 0.0072 -0.0079 Z 0.0045 0.0021 0.0072 -0.0011 0.0063 -0.0053 AT. 32 N X 0.0004 0.0050 0.0063 0.0072 0.0011 0.0027 Y -0.0041 0.0028 -0.0011 0.0063 0.0072 0.0079 Z 0.0045 0.0021 0.0072 0.0011 -0.0063 -0.0053 AT. 33 O X -0.0262 -0.0194 -0.0004 -0.0008 0.0001 -0.0002 Y -0.0037 0.0324 -0.0001 0.0004 -0.0008 -0.0002 Z -0.0299 0.0130 -0.0008 -0.0001 -0.0004 -0.0004 AT. 34 O X 0.0262 0.0194 0.0004 -0.0008 0.0001 0.0002 Y 0.0037 -0.0324 0.0001 0.0004 -0.0008 0.0002 Z -0.0299 0.0130 -0.0008 0.0001 0.0004 -0.0004 AT. 35 O X -0.0262 -0.0194 0.0004 -0.0008 -0.0001 -0.0002 Y 0.0037 -0.0324 -0.0001 -0.0004 -0.0008 0.0002 Z 0.0299 -0.0130 -0.0008 0.0001 -0.0004 0.0004 AT. 36 O X 0.0262 0.0194 -0.0004 -0.0008 -0.0001 0.0002 Y -0.0037 0.0324 0.0001 -0.0004 -0.0008 -0.0002 Z 0.0299 -0.0130 -0.0008 -0.0001 0.0004 0.0004 FREQ(CM**-1) 478.67 510.48 510.48 510.48 532.42 532.42 AT. 1 U X 0.0006 -0.0018 0.0047 -0.0002 0.0028 0.0043 Y 0.0013 0.0047 -0.0002 -0.0018 0.0007 0.0028 Z -0.0018 -0.0002 -0.0018 0.0047 0.0043 0.0007 AT. 2 U X -0.0006 -0.0018 -0.0047 -0.0002 -0.0028 0.0043 Y -0.0013 0.0047 0.0002 -0.0018 -0.0007 0.0028 Z -0.0018 0.0002 -0.0018 -0.0047 0.0043 -0.0007 AT. 3 U X 0.0006 -0.0018 -0.0047 0.0002 -0.0028 0.0043 Y -0.0013 -0.0047 -0.0002 -0.0018 0.0007 -0.0028 Z 0.0018 0.0002 -0.0018 0.0047 0.0043 -0.0007 AT. 4 U X -0.0006 -0.0018 0.0047 0.0002 0.0028 0.0043 Y 0.0013 -0.0047 0.0002 -0.0018 -0.0007 -0.0028 Z 0.0018 -0.0002 -0.0018 -0.0047 0.0043 0.0007 AT. 5 F X -0.0063 0.0108 -0.0100 0.0095 0.0101 0.0007 Y 0.0094 -0.0146 0.0199 -0.0143 -0.0172 -0.0033 Z 0.0170 -0.0209 0.0257 -0.0183 -0.0232 -0.0048 AT. 6 F X 0.0063 0.0108 0.0100 0.0095 -0.0101 0.0007 Y -0.0094 -0.0146 -0.0199 -0.0143 0.0172 -0.0033 Z 0.0170 0.0209 0.0257 0.0183 -0.0232 0.0048 AT. 7 F X -0.0063 0.0108 0.0100 -0.0095 -0.0101 0.0007 Y -0.0094 0.0146 0.0199 -0.0143 -0.0172 0.0033 Z -0.0170 0.0209 0.0257 -0.0183 -0.0232 0.0048 AT. 8 F X 0.0063 0.0108 -0.0100 -0.0095 0.0101 0.0007 Y 0.0094 0.0146 -0.0199 -0.0143 0.0172 0.0033 Z -0.0170 -0.0209 0.0257 0.0183 -0.0232 -0.0048 AT. 9 F X 0.0156 0.0257 -0.0183 -0.0209 -0.0171 -0.0232 Y -0.0051 -0.0100 0.0095 0.0108 0.0056 0.0101 Z 0.0115 0.0199 -0.0143 -0.0146 -0.0110 -0.0172 AT. 10 F X -0.0209 -0.0143 -0.0146 0.0199 -0.0033 -0.0110 Y -0.0326 -0.0183 -0.0209 0.0257 -0.0048 -0.0171 Z 0.0114 0.0095 0.0108 -0.0100 0.0007 0.0056 AT. 11 F X -0.0156 0.0257 0.0183 -0.0209 0.0171 -0.0232 Y 0.0051 -0.0100 -0.0095 0.0108 -0.0056 0.0101 Z 0.0115 -0.0199 -0.0143 0.0146 -0.0110 0.0172 AT. 12 F X 0.0209 -0.0143 -0.0146 -0.0199 -0.0033 -0.0110 Y -0.0326 0.0183 0.0209 0.0257 0.0048 0.0171 Z -0.0114 0.0095 0.0108 0.0100 0.0007 0.0056 AT. 13 F X 0.0156 0.0257 0.0183 0.0209 0.0171 -0.0232 Y 0.0051 0.0100 0.0095 0.0108 0.0056 -0.0101 Z -0.0115 -0.0199 -0.0143 -0.0146 -0.0110 0.0172 AT. 14 F X 0.0209 -0.0143 0.0146 0.0199 0.0033 -0.0110 Y 0.0326 -0.0183 0.0209 0.0257 0.0048 -0.0171 Z 0.0114 -0.0095 0.0108 0.0100 0.0007 -0.0056 AT. 15 F X -0.0156 0.0257 -0.0183 0.0209 -0.0171 -0.0232 Y -0.0051 0.0100 -0.0095 0.0108 -0.0056 -0.0101 Z -0.0115 0.0199 -0.0143 0.0146 -0.0110 -0.0172 AT. 16 F X -0.0209 -0.0143 0.0146 -0.0199 0.0033 -0.0110 Y 0.0326 0.0183 -0.0209 0.0257 -0.0048 0.0171 Z -0.0114 -0.0095 0.0108 -0.0100 0.0007 -0.0056 AT. 17 F X 0.0046 0.0009 -0.0010 0.0009 0.0007 0.0007 Y -0.0056 -0.0063 0.0022 -0.0048 -0.0005 0.0013 Z -0.0082 -0.0090 0.0044 -0.0079 -0.0005 0.0000 AT. 18 F X -0.0046 0.0009 0.0010 0.0009 -0.0007 0.0007 Y 0.0056 -0.0063 -0.0022 -0.0048 0.0005 0.0013 Z -0.0082 0.0090 0.0044 0.0079 -0.0005 0.0000 AT. 19 F X 0.0046 0.0009 0.0010 -0.0009 -0.0007 0.0007 Y 0.0056 0.0063 0.0022 -0.0048 -0.0005 -0.0013 Z 0.0082 0.0090 0.0044 -0.0079 -0.0005 0.0000 AT. 20 F X -0.0046 0.0009 -0.0010 -0.0009 0.0007 0.0007 Y -0.0056 0.0063 -0.0022 -0.0048 0.0005 -0.0013 Z 0.0082 -0.0090 0.0044 0.0079 -0.0005 0.0000 AT. 21 F X -0.0091 0.0044 -0.0079 -0.0090 -0.0263 -0.0005 Y 0.0010 -0.0010 0.0009 0.0009 0.0113 0.0007 Z -0.0064 0.0022 -0.0048 -0.0063 -0.0193 -0.0005 AT. 22 F X 0.0121 -0.0048 -0.0063 0.0022 0.0013 -0.0193 Y 0.0173 -0.0079 -0.0090 0.0044 0.0000 -0.0263 Z -0.0056 0.0009 0.0009 -0.0010 0.0007 0.0113 AT. 23 F X 0.0091 0.0044 0.0079 -0.0090 0.0263 -0.0005 Y -0.0010 -0.0010 -0.0009 0.0009 -0.0113 0.0007 Z -0.0064 -0.0022 -0.0048 0.0063 -0.0193 0.0005 AT. 24 F X -0.0121 -0.0048 -0.0063 -0.0022 0.0013 -0.0193 Y 0.0173 0.0079 0.0090 0.0044 0.0000 0.0263 Z 0.0056 0.0009 0.0009 0.0010 0.0007 0.0113 AT. 25 F X -0.0091 0.0044 0.0079 0.0090 0.0263 -0.0005 Y -0.0010 0.0010 0.0009 0.0009 0.0113 -0.0007 Z 0.0064 -0.0022 -0.0048 -0.0063 -0.0193 0.0005 AT. 26 F X -0.0121 -0.0048 0.0063 0.0022 -0.0013 -0.0193 Y -0.0173 -0.0079 0.0090 0.0044 0.0000 -0.0263 Z -0.0056 -0.0009 0.0009 0.0010 0.0007 -0.0113 AT. 27 F X 0.0091 0.0044 -0.0079 0.0090 -0.0263 -0.0005 Y 0.0010 0.0010 -0.0009 0.0009 -0.0113 -0.0007 Z 0.0064 0.0022 -0.0048 0.0063 -0.0193 -0.0005 AT. 28 F X 0.0121 -0.0048 0.0063 -0.0022 -0.0013 -0.0193 Y -0.0173 0.0079 -0.0090 0.0044 0.0000 0.0263 Z 0.0056 -0.0009 0.0009 -0.0010 0.0007 -0.0113 AT. 29 N X -0.0076 -0.0003 -0.0006 -0.0017 0.0025 -0.0026 Y 0.0015 0.0006 0.0017 -0.0003 -0.0037 -0.0025 Z -0.0061 0.0017 -0.0003 -0.0006 -0.0026 -0.0037 AT. 30 N X 0.0076 -0.0003 0.0006 -0.0017 -0.0025 -0.0026 Y -0.0015 0.0006 -0.0017 -0.0003 0.0037 -0.0025 Z -0.0061 -0.0017 -0.0003 0.0006 -0.0026 0.0037 AT. 31 N X -0.0076 -0.0003 0.0006 0.0017 -0.0025 -0.0026 Y -0.0015 -0.0006 0.0017 -0.0003 -0.0037 0.0025 Z 0.0061 -0.0017 -0.0003 -0.0006 -0.0026 0.0037 AT. 32 N X 0.0076 -0.0003 -0.0006 0.0017 0.0025 -0.0026 Y 0.0015 -0.0006 -0.0017 -0.0003 0.0037 0.0025 Z 0.0061 0.0017 -0.0003 0.0006 -0.0026 -0.0037 AT. 33 O X 0.0003 -0.0004 -0.0003 0.0000 0.0005 0.0005 Y -0.0003 0.0003 0.0000 -0.0004 0.0013 -0.0005 Z 0.0000 0.0000 -0.0004 -0.0003 0.0005 0.0013 AT. 34 O X -0.0003 -0.0004 0.0003 0.0000 -0.0005 0.0005 Y 0.0003 0.0003 0.0000 -0.0004 -0.0013 -0.0005 Z 0.0000 0.0000 -0.0004 0.0003 0.0005 -0.0013 AT. 35 O X 0.0003 -0.0004 0.0003 0.0000 -0.0005 0.0005 Y 0.0003 -0.0003 0.0000 -0.0004 0.0013 0.0005 Z 0.0000 0.0000 -0.0004 -0.0003 0.0005 -0.0013 AT. 36 O X -0.0003 -0.0004 -0.0003 0.0000 0.0005 0.0005 Y -0.0003 -0.0003 0.0000 -0.0004 -0.0013 0.0005 Z 0.0000 0.0000 -0.0004 0.0003 0.0005 0.0013 FREQ(CM**-1) 532.42 548.32 552.57 552.57 552.57 563.71 AT. 1 U X 0.0007 -0.0035 0.0014 -0.0027 0.0020 -0.0008 Y 0.0043 -0.0035 0.0020 0.0014 -0.0027 0.0004 Z 0.0028 -0.0035 -0.0027 0.0020 0.0014 -0.0053 AT. 2 U X 0.0007 0.0035 -0.0014 -0.0027 0.0020 -0.0008 Y 0.0043 0.0035 -0.0020 0.0014 -0.0027 0.0004 Z -0.0028 -0.0035 -0.0027 -0.0020 -0.0014 0.0053 AT. 3 U X -0.0007 -0.0035 -0.0014 -0.0027 -0.0020 -0.0008 Y 0.0043 0.0035 0.0020 -0.0014 -0.0027 -0.0004 Z 0.0028 0.0035 -0.0027 -0.0020 0.0014 0.0053 AT. 4 U X -0.0007 0.0035 0.0014 -0.0027 -0.0020 -0.0008 Y 0.0043 -0.0035 -0.0020 -0.0014 -0.0027 -0.0004 Z -0.0028 0.0035 -0.0027 0.0020 -0.0014 -0.0053 AT. 5 F X 0.0056 -0.0058 0.0033 -0.0019 -0.0064 -0.0084 Y -0.0110 0.0142 -0.0079 -0.0011 0.0063 0.0101 Z -0.0171 0.0184 -0.0090 -0.0020 0.0072 0.0174 AT. 6 F X 0.0056 0.0058 -0.0033 -0.0019 -0.0064 -0.0084 Y -0.0110 -0.0142 0.0079 -0.0011 0.0063 0.0101 Z 0.0171 0.0184 -0.0090 0.0020 -0.0072 -0.0174 AT. 7 F X -0.0056 -0.0058 -0.0033 -0.0019 0.0064 -0.0084 Y -0.0110 -0.0142 -0.0079 0.0011 0.0063 -0.0101 Z -0.0171 -0.0184 -0.0090 0.0020 0.0072 -0.0174 AT. 8 F X -0.0056 0.0058 0.0033 -0.0019 0.0064 -0.0084 Y -0.0110 0.0142 0.0079 0.0011 0.0063 -0.0101 Z 0.0171 -0.0184 -0.0090 -0.0020 -0.0072 0.0174 AT. 9 F X -0.0048 0.0184 0.0072 -0.0090 -0.0020 0.0116 Y 0.0007 -0.0058 -0.0064 0.0033 -0.0019 -0.0033 Z -0.0033 0.0142 0.0063 -0.0079 -0.0011 0.0089 AT. 10 F X -0.0172 0.0142 -0.0011 0.0063 -0.0079 0.0030 Y -0.0232 0.0184 -0.0020 0.0072 -0.0090 0.0039 Z 0.0101 -0.0058 -0.0019 -0.0064 0.0033 -0.0006 AT. 11 F X -0.0048 -0.0184 -0.0072 -0.0090 -0.0020 0.0116 Y 0.0007 0.0058 0.0064 0.0033 -0.0019 -0.0033 Z 0.0033 0.0142 0.0063 0.0079 0.0011 -0.0089 AT. 12 F X 0.0172 -0.0142 -0.0011 0.0063 0.0079 0.0030 Y -0.0232 0.0184 0.0020 -0.0072 -0.0090 -0.0039 Z -0.0101 0.0058 -0.0019 -0.0064 -0.0033 -0.0006 AT. 13 F X 0.0048 0.0184 -0.0072 -0.0090 0.0020 0.0116 Y 0.0007 0.0058 -0.0064 -0.0033 -0.0019 0.0033 Z -0.0033 -0.0142 0.0063 0.0079 -0.0011 -0.0089 AT. 14 F X -0.0172 -0.0142 0.0011 0.0063 -0.0079 0.0030 Y -0.0232 -0.0184 0.0020 0.0072 -0.0090 0.0039 Z -0.0101 -0.0058 -0.0019 0.0064 -0.0033 0.0006 AT. 15 F X 0.0048 -0.0184 0.0072 -0.0090 0.0020 0.0116 Y 0.0007 -0.0058 0.0064 -0.0033 -0.0019 0.0033 Z 0.0033 -0.0142 0.0063 -0.0079 0.0011 0.0089 AT. 16 F X 0.0172 0.0142 0.0011 0.0063 0.0079 0.0030 Y -0.0232 -0.0184 -0.0020 -0.0072 -0.0090 -0.0039 Z 0.0101 0.0058 -0.0019 0.0064 0.0033 0.0006 AT. 17 F X 0.0113 -0.0026 -0.0101 0.0137 0.0007 -0.0052 Y -0.0193 0.0087 0.0184 -0.0183 0.0000 0.0084 Z -0.0263 0.0122 0.0247 -0.0287 0.0016 0.0150 AT. 18 F X 0.0113 0.0026 0.0101 0.0137 0.0007 -0.0052 Y -0.0193 -0.0087 -0.0184 -0.0183 0.0000 0.0084 Z 0.0263 0.0122 0.0247 0.0287 -0.0016 -0.0150 AT. 19 F X -0.0113 -0.0026 0.0101 0.0137 -0.0007 -0.0052 Y -0.0193 -0.0087 0.0184 0.0183 0.0000 -0.0084 Z -0.0263 -0.0122 0.0247 0.0287 0.0016 -0.0150 AT. 20 F X -0.0113 0.0026 -0.0101 0.0137 -0.0007 -0.0052 Y -0.0193 0.0087 -0.0184 0.0183 0.0000 -0.0084 Z 0.0263 -0.0122 0.0247 -0.0287 -0.0016 0.0150 AT. 21 F X 0.0000 0.0122 0.0016 0.0247 -0.0287 0.0218 Y 0.0007 -0.0026 0.0007 -0.0101 0.0137 -0.0083 Z 0.0013 0.0087 0.0000 0.0184 -0.0183 0.0177 AT. 22 F X -0.0005 0.0087 -0.0183 0.0000 0.0184 -0.0127 Y -0.0005 0.0122 -0.0287 0.0016 0.0247 -0.0167 Z 0.0007 -0.0026 0.0137 0.0007 -0.0101 0.0090 AT. 23 F X 0.0000 -0.0122 -0.0016 0.0247 -0.0287 0.0218 Y 0.0007 0.0026 -0.0007 -0.0101 0.0137 -0.0083 Z -0.0013 0.0087 0.0000 -0.0184 0.0183 -0.0177 AT. 24 F X 0.0005 -0.0087 -0.0183 0.0000 -0.0184 -0.0127 Y -0.0005 0.0122 0.0287 -0.0016 0.0247 0.0167 Z -0.0007 0.0026 0.0137 0.0007 0.0101 0.0090 AT. 25 F X 0.0000 0.0122 -0.0016 0.0247 0.0287 0.0218 Y 0.0007 0.0026 0.0007 0.0101 0.0137 0.0083 Z 0.0013 -0.0087 0.0000 -0.0184 -0.0183 -0.0177 AT. 26 F X -0.0005 -0.0087 0.0183 0.0000 0.0184 -0.0127 Y -0.0005 -0.0122 0.0287 0.0016 0.0247 -0.0167 Z -0.0007 -0.0026 0.0137 -0.0007 0.0101 -0.0090 AT. 27 F X 0.0000 -0.0122 0.0016 0.0247 0.0287 0.0218 Y 0.0007 -0.0026 -0.0007 0.0101 0.0137 0.0083 Z -0.0013 -0.0087 0.0000 0.0184 0.0183 0.0177 AT. 28 F X 0.0005 0.0087 0.0183 0.0000 -0.0184 -0.0127 Y -0.0005 -0.0122 -0.0287 -0.0016 0.0247 0.0167 Z 0.0007 0.0026 0.0137 -0.0007 -0.0101 -0.0090 AT. 29 N X 0.0037 -0.0006 0.0017 0.0014 0.0002 -0.0013 Y -0.0026 -0.0006 -0.0002 -0.0017 0.0014 0.0045 Z 0.0025 0.0006 0.0014 -0.0002 0.0017 0.0016 AT. 30 N X 0.0037 0.0006 -0.0017 0.0014 0.0002 -0.0013 Y -0.0026 0.0006 0.0002 -0.0017 0.0014 0.0045 Z -0.0025 0.0006 0.0014 0.0002 -0.0017 -0.0016 AT. 31 N X -0.0037 -0.0006 -0.0017 0.0014 -0.0002 -0.0013 Y -0.0026 0.0006 -0.0002 0.0017 0.0014 -0.0045 Z 0.0025 -0.0006 0.0014 0.0002 0.0017 -0.0016 AT. 32 N X -0.0037 0.0006 0.0017 0.0014 -0.0002 -0.0013 Y -0.0026 -0.0006 0.0002 0.0017 0.0014 -0.0045 Z -0.0025 -0.0006 0.0014 -0.0002 -0.0017 0.0016 AT. 33 O X -0.0013 -0.0012 -0.0001 -0.0005 0.0006 0.0008 Y 0.0005 -0.0012 -0.0006 0.0001 -0.0005 0.0010 Z 0.0005 0.0012 -0.0005 -0.0006 -0.0001 -0.0001 AT. 34 O X -0.0013 0.0012 0.0001 -0.0005 0.0006 0.0008 Y 0.0005 0.0012 0.0006 0.0001 -0.0005 0.0010 Z -0.0005 0.0012 -0.0005 0.0006 0.0001 0.0001 AT. 35 O X 0.0013 -0.0012 0.0001 -0.0005 -0.0006 0.0008 Y 0.0005 0.0012 -0.0006 -0.0001 -0.0005 -0.0010 Z 0.0005 -0.0012 -0.0005 0.0006 -0.0001 0.0001 AT. 36 O X 0.0013 0.0012 -0.0001 -0.0005 -0.0006 0.0008 Y 0.0005 -0.0012 0.0006 -0.0001 -0.0005 -0.0010 Z -0.0005 -0.0012 -0.0005 -0.0006 0.0001 -0.0001 FREQ(CM**-1) 563.71 563.71 570.27 570.27 646.92 648.34 AT. 1 U X 0.0004 -0.0053 -0.0043 -0.0012 -0.0007 0.0005 Y -0.0053 -0.0008 0.0032 -0.0031 -0.0007 0.0008 Z -0.0008 0.0004 0.0011 0.0043 -0.0007 0.0007 AT. 2 U X -0.0004 -0.0053 0.0043 0.0012 0.0007 -0.0005 Y 0.0053 -0.0008 -0.0032 0.0031 0.0007 -0.0008 Z -0.0008 -0.0004 0.0011 0.0043 -0.0007 0.0007 AT. 3 U X -0.0004 0.0053 -0.0043 -0.0012 -0.0007 -0.0005 Y -0.0053 -0.0008 -0.0032 0.0031 0.0007 0.0008 Z -0.0008 0.0004 -0.0011 -0.0043 0.0007 0.0007 AT. 4 U X 0.0004 0.0053 0.0043 0.0012 0.0007 0.0005 Y 0.0053 -0.0008 0.0032 -0.0031 -0.0007 -0.0008 Z -0.0008 -0.0004 -0.0011 -0.0043 0.0007 0.0007 AT. 5 F X -0.0033 -0.0006 0.0059 0.0015 0.0062 -0.0046 Y 0.0089 0.0030 -0.0069 -0.0037 -0.0091 0.0081 Z 0.0116 0.0039 -0.0104 -0.0079 -0.0118 0.0116 AT. 6 F X 0.0033 -0.0006 -0.0059 -0.0015 -0.0062 0.0046 Y -0.0089 0.0030 0.0069 0.0037 0.0091 -0.0081 Z 0.0116 -0.0039 -0.0104 -0.0079 -0.0118 0.0116 AT. 7 F X 0.0033 0.0006 0.0059 0.0015 0.0062 0.0046 Y 0.0089 0.0030 0.0069 0.0037 0.0091 0.0081 Z 0.0116 0.0039 0.0104 0.0079 0.0118 0.0116 AT. 8 F X -0.0033 0.0006 -0.0059 -0.0015 -0.0062 -0.0046 Y -0.0089 0.0030 -0.0069 -0.0037 -0.0091 -0.0081 Z 0.0116 -0.0039 0.0104 0.0079 0.0118 0.0116 AT. 9 F X 0.0039 0.0174 0.0121 -0.0051 -0.0118 0.0132 Y -0.0006 -0.0084 -0.0042 0.0043 0.0062 -0.0063 Z 0.0030 0.0101 0.0067 -0.0041 -0.0091 0.0096 AT. 10 F X 0.0101 0.0089 0.0002 0.0079 -0.0091 0.0091 Y 0.0174 0.0116 -0.0016 0.0130 -0.0118 0.0110 Z -0.0084 -0.0033 -0.0017 -0.0058 0.0062 -0.0051 AT. 11 F X -0.0039 0.0174 -0.0121 0.0051 0.0118 -0.0132 Y 0.0006 -0.0084 0.0042 -0.0043 -0.0062 0.0063 Z 0.0030 -0.0101 0.0067 -0.0041 -0.0091 0.0096 AT. 12 F X 0.0101 -0.0089 -0.0002 -0.0079 0.0091 0.0091 Y -0.0174 0.0116 -0.0016 0.0130 -0.0118 -0.0110 Z -0.0084 0.0033 0.0017 0.0058 -0.0062 -0.0051 AT. 13 F X -0.0039 -0.0174 0.0121 -0.0051 -0.0118 -0.0132 Y -0.0006 -0.0084 0.0042 -0.0043 -0.0062 -0.0063 Z 0.0030 0.0101 -0.0067 0.0041 0.0091 0.0096 AT. 14 F X -0.0101 0.0089 -0.0002 -0.0079 0.0091 -0.0091 Y -0.0174 0.0116 0.0016 -0.0130 0.0118 -0.0110 Z -0.0084 0.0033 -0.0017 -0.0058 0.0062 -0.0051 AT. 15 F X 0.0039 -0.0174 -0.0121 0.0051 0.0118 0.0132 Y 0.0006 -0.0084 -0.0042 0.0043 0.0062 0.0063 Z 0.0030 -0.0101 -0.0067 0.0041 0.0091 0.0096 AT. 16 F X -0.0101 -0.0089 0.0002 0.0079 -0.0091 -0.0091 Y 0.0174 0.0116 0.0016 -0.0130 0.0118 0.0110 Z -0.0084 -0.0033 0.0017 0.0058 -0.0062 -0.0051 AT. 17 F X -0.0083 0.0090 0.0106 0.0048 -0.0075 0.0072 Y 0.0177 -0.0127 -0.0165 -0.0090 0.0130 -0.0134 Z 0.0218 -0.0167 -0.0240 -0.0160 0.0180 -0.0190 AT. 18 F X 0.0083 0.0090 -0.0106 -0.0048 0.0075 -0.0072 Y -0.0177 -0.0127 0.0165 0.0090 -0.0130 0.0134 Z 0.0218 0.0167 -0.0240 -0.0160 0.0180 -0.0190 AT. 19 F X 0.0083 -0.0090 0.0106 0.0048 -0.0075 -0.0072 Y 0.0177 -0.0127 0.0165 0.0090 -0.0130 -0.0134 Z 0.0218 -0.0167 0.0240 0.0160 -0.0180 -0.0190 AT. 20 F X -0.0083 -0.0090 -0.0106 -0.0048 0.0075 0.0072 Y -0.0177 -0.0127 -0.0165 -0.0090 0.0130 0.0134 Z 0.0218 0.0167 0.0240 0.0160 -0.0180 -0.0190 AT. 21 F X -0.0167 0.0150 0.0258 -0.0128 0.0180 -0.0187 Y 0.0090 -0.0052 -0.0094 0.0067 -0.0075 0.0074 Z -0.0127 0.0084 0.0161 -0.0098 0.0130 -0.0130 AT. 22 F X 0.0084 0.0177 0.0005 0.0188 0.0130 -0.0123 Y 0.0150 0.0218 -0.0018 0.0287 0.0180 -0.0173 Z -0.0052 -0.0083 -0.0011 -0.0115 -0.0075 0.0070 AT. 23 F X 0.0167 0.0150 -0.0258 0.0128 -0.0180 0.0187 Y -0.0090 -0.0052 0.0094 -0.0067 0.0075 -0.0074 Z -0.0127 -0.0084 0.0161 -0.0098 0.0130 -0.0130 AT. 24 F X 0.0084 -0.0177 -0.0005 -0.0188 -0.0130 -0.0123 Y -0.0150 0.0218 -0.0018 0.0287 0.0180 0.0173 Z -0.0052 0.0083 0.0011 0.0115 0.0075 0.0070 AT. 25 F X 0.0167 -0.0150 0.0258 -0.0128 0.0180 0.0187 Y 0.0090 -0.0052 0.0094 -0.0067 0.0075 0.0074 Z -0.0127 0.0084 -0.0161 0.0098 -0.0130 -0.0130 AT. 26 F X -0.0084 0.0177 -0.0005 -0.0188 -0.0130 0.0123 Y -0.0150 0.0218 0.0018 -0.0287 -0.0180 0.0173 Z -0.0052 0.0083 -0.0011 -0.0115 -0.0075 0.0070 AT. 27 F X -0.0167 -0.0150 -0.0258 0.0128 -0.0180 -0.0187 Y -0.0090 -0.0052 -0.0094 0.0067 -0.0075 -0.0074 Z -0.0127 -0.0084 -0.0161 0.0098 -0.0130 -0.0130 AT. 28 F X -0.0084 -0.0177 0.0005 0.0188 0.0130 0.0123 Y 0.0150 0.0218 0.0018 -0.0287 -0.0180 -0.0173 Z -0.0052 -0.0083 0.0011 0.0115 0.0075 0.0070 AT. 29 N X -0.0045 -0.0016 0.0018 0.0040 -0.0001 0.0012 Y 0.0016 -0.0013 -0.0044 -0.0004 -0.0001 -0.0009 Z -0.0013 -0.0045 -0.0026 0.0036 0.0001 0.0000 AT. 30 N X 0.0045 -0.0016 -0.0018 -0.0040 0.0001 -0.0012 Y -0.0016 -0.0013 0.0044 0.0004 0.0001 0.0009 Z -0.0013 0.0045 -0.0026 0.0036 0.0001 0.0000 AT. 31 N X 0.0045 0.0016 0.0018 0.0040 -0.0001 -0.0012 Y 0.0016 -0.0013 0.0044 0.0004 0.0001 -0.0009 Z -0.0013 -0.0045 0.0026 -0.0036 -0.0001 0.0000 AT. 32 N X -0.0045 0.0016 -0.0018 -0.0040 0.0001 0.0012 Y -0.0016 -0.0013 -0.0044 -0.0004 -0.0001 0.0009 Z -0.0013 0.0045 0.0026 -0.0036 -0.0001 0.0000 AT. 33 O X -0.0010 0.0001 0.0005 0.0002 -0.0002 -0.0006 Y -0.0001 0.0008 -0.0004 0.0003 -0.0002 0.0010 Z 0.0008 -0.0010 0.0001 0.0006 0.0002 0.0000 AT. 34 O X 0.0010 0.0001 -0.0005 -0.0002 0.0002 0.0006 Y 0.0001 0.0008 0.0004 -0.0003 0.0002 -0.0010 Z 0.0008 0.0010 0.0001 0.0006 0.0002 0.0000 AT. 35 O X 0.0010 -0.0001 0.0005 0.0002 -0.0002 0.0006 Y -0.0001 0.0008 0.0004 -0.0003 0.0002 0.0010 Z 0.0008 -0.0010 -0.0001 -0.0006 -0.0002 0.0000 AT. 36 O X -0.0010 -0.0001 -0.0005 -0.0002 0.0002 -0.0006 Y 0.0001 0.0008 -0.0004 0.0003 -0.0002 -0.0010 Z 0.0008 0.0010 -0.0001 -0.0006 -0.0002 0.0000 FREQ(CM**-1) 648.34 648.34 2548.72 2548.72 2548.72 2549.31 AT. 1 U X 0.0007 0.0008 0.0000 0.0000 0.0000 0.0000 Y 0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 Z 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 AT. 2 U X 0.0007 0.0008 0.0000 0.0000 0.0000 0.0000 Y 0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 Z -0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 AT. 3 U X 0.0007 -0.0008 0.0000 0.0000 0.0000 0.0000 Y -0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 Z -0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 AT. 4 U X 0.0007 -0.0008 0.0000 0.0000 0.0000 0.0000 Y -0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 Z 0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 AT. 5 F X -0.0051 -0.0063 0.0000 0.0000 0.0001 0.0000 Y 0.0091 0.0096 0.0001 -0.0001 -0.0001 -0.0001 Z 0.0110 0.0132 0.0001 0.0000 0.0000 -0.0001 AT. 6 F X -0.0051 -0.0063 0.0000 0.0000 0.0001 0.0000 Y 0.0091 0.0096 -0.0001 -0.0001 -0.0001 0.0001 Z -0.0110 -0.0132 0.0001 0.0000 0.0000 -0.0001 AT. 7 F X -0.0051 0.0063 0.0000 0.0000 -0.0001 0.0000 Y -0.0091 0.0096 0.0001 0.0001 -0.0001 0.0001 Z -0.0110 0.0132 0.0001 0.0000 0.0000 0.0001 AT. 8 F X -0.0051 0.0063 0.0000 0.0000 -0.0001 0.0000 Y -0.0091 0.0096 -0.0001 0.0001 -0.0001 -0.0001 Z 0.0110 -0.0132 0.0001 0.0000 0.0000 0.0001 AT. 9 F X 0.0116 0.0110 0.0000 0.0001 0.0000 -0.0001 Y -0.0046 -0.0051 0.0001 0.0000 0.0000 0.0000 Z 0.0081 0.0091 -0.0001 0.0001 -0.0001 -0.0001 AT. 10 F X 0.0096 0.0081 -0.0001 -0.0001 0.0001 -0.0001 Y 0.0132 0.0116 0.0000 0.0000 0.0001 -0.0001 Z -0.0063 -0.0046 0.0000 0.0001 0.0000 0.0000 AT. 11 F X 0.0116 0.0110 0.0000 0.0001 0.0000 0.0001 Y -0.0046 -0.0051 -0.0001 0.0000 0.0000 0.0000 Z -0.0081 -0.0091 -0.0001 -0.0001 0.0001 -0.0001 AT. 12 F X 0.0096 -0.0081 -0.0001 -0.0001 -0.0001 0.0001 Y -0.0132 0.0116 0.0000 0.0000 0.0001 -0.0001 Z -0.0063 0.0046 0.0000 0.0001 0.0000 0.0000 AT. 13 F X 0.0116 -0.0110 0.0000 0.0001 0.0000 -0.0001 Y 0.0046 -0.0051 0.0001 0.0000 0.0000 0.0000 Z -0.0081 0.0091 -0.0001 -0.0001 -0.0001 0.0001 AT. 14 F X 0.0096 0.0081 0.0001 -0.0001 0.0001 0.0001 Y 0.0132 0.0116 0.0000 0.0000 0.0001 0.0001 Z 0.0063 0.0046 0.0000 -0.0001 0.0000 0.0000 AT. 15 F X 0.0116 -0.0110 0.0000 0.0001 0.0000 0.0001 Y 0.0046 -0.0051 -0.0001 0.0000 0.0000 0.0000 Z 0.0081 -0.0091 -0.0001 0.0001 0.0001 0.0001 AT. 16 F X 0.0096 -0.0081 0.0001 -0.0001 -0.0001 -0.0001 Y -0.0132 0.0116 0.0000 0.0000 0.0001 0.0001 Z 0.0063 -0.0046 0.0000 -0.0001 0.0000 0.0000 AT. 17 F X 0.0070 0.0074 0.0000 0.0001 0.0001 0.0000 Y -0.0123 -0.0130 0.0001 0.0000 0.0000 -0.0001 Z -0.0173 -0.0187 0.0001 0.0000 0.0000 -0.0001 AT. 18 F X 0.0070 0.0074 0.0000 0.0001 0.0001 0.0000 Y -0.0123 -0.0130 -0.0001 0.0000 0.0000 0.0001 Z 0.0173 0.0187 0.0001 0.0000 0.0000 -0.0001 AT. 19 F X 0.0070 -0.0074 0.0000 0.0001 -0.0001 0.0000 Y 0.0123 -0.0130 0.0001 0.0000 0.0000 0.0001 Z 0.0173 -0.0187 0.0001 0.0000 0.0000 0.0001 AT. 20 F X 0.0070 -0.0074 0.0000 0.0001 -0.0001 0.0000 Y 0.0123 -0.0130 -0.0001 0.0000 0.0000 -0.0001 Z -0.0173 0.0187 0.0001 0.0000 0.0000 0.0001 AT. 21 F X -0.0190 -0.0173 0.0000 0.0001 0.0000 -0.0001 Y 0.0072 0.0070 0.0001 0.0000 0.0001 0.0000 Z -0.0134 -0.0123 0.0000 0.0001 0.0000 -0.0001 AT. 22 F X -0.0130 -0.0134 0.0000 0.0000 0.0001 -0.0001 Y -0.0187 -0.0190 0.0000 0.0000 0.0001 -0.0001 Z 0.0074 0.0072 0.0001 0.0001 0.0000 0.0000 AT. 23 F X -0.0190 -0.0173 0.0000 0.0001 0.0000 0.0001 Y 0.0072 0.0070 -0.0001 0.0000 0.0001 0.0000 Z 0.0134 0.0123 0.0000 -0.0001 0.0000 -0.0001 AT. 24 F X -0.0130 0.0134 0.0000 0.0000 -0.0001 0.0001 Y 0.0187 -0.0190 0.0000 0.0000 0.0001 -0.0001 Z 0.0074 -0.0072 0.0001 0.0001 0.0000 0.0000 AT. 25 F X -0.0190 0.0173 0.0000 0.0001 0.0000 -0.0001 Y -0.0072 0.0070 0.0001 0.0000 0.0001 0.0000 Z 0.0134 -0.0123 0.0000 -0.0001 0.0000 0.0001 AT. 26 F X -0.0130 -0.0134 0.0000 0.0000 0.0001 0.0001 Y -0.0187 -0.0190 0.0000 0.0000 0.0001 0.0001 Z -0.0074 -0.0072 0.0001 -0.0001 0.0000 0.0000 AT. 27 F X -0.0190 0.0173 0.0000 0.0001 0.0000 0.0001 Y -0.0072 0.0070 -0.0001 0.0000 0.0001 0.0000 Z -0.0134 0.0123 0.0000 0.0001 0.0000 0.0001 AT. 28 F X -0.0130 0.0134 0.0000 0.0000 -0.0001 -0.0001 Y 0.0187 -0.0190 0.0000 0.0000 0.0001 0.0001 Z -0.0074 0.0072 0.0001 -0.0001 0.0000 0.0000 AT. 29 N X 0.0000 0.0009 -0.0123 0.0123 0.0122 0.0123 Y -0.0012 0.0000 -0.0122 0.0123 0.0123 0.0123 Z -0.0009 0.0012 0.0123 -0.0122 -0.0123 -0.0123 AT. 30 N X 0.0000 0.0009 0.0123 0.0123 0.0122 -0.0123 Y -0.0012 0.0000 0.0122 0.0123 0.0123 -0.0123 Z 0.0009 -0.0012 0.0123 0.0122 0.0123 -0.0123 AT. 31 N X 0.0000 -0.0009 0.0123 0.0123 -0.0122 0.0123 Y 0.0012 0.0000 -0.0122 -0.0123 0.0123 -0.0123 Z 0.0009 0.0012 0.0123 0.0122 -0.0123 0.0123 AT. 32 N X 0.0000 -0.0009 -0.0123 0.0123 -0.0122 -0.0123 Y 0.0012 0.0000 0.0122 -0.0123 0.0123 0.0123 Z -0.0009 -0.0012 0.0123 -0.0122 0.0123 0.0123 AT. 33 O X 0.0000 -0.0010 0.0107 -0.0107 -0.0107 -0.0107 Y 0.0006 0.0000 0.0107 -0.0107 -0.0107 -0.0107 Z 0.0010 -0.0006 -0.0107 0.0107 0.0107 0.0107 AT. 34 O X 0.0000 -0.0010 -0.0107 -0.0107 -0.0107 0.0107 Y 0.0006 0.0000 -0.0107 -0.0107 -0.0107 0.0107 Z -0.0010 0.0006 -0.0107 -0.0107 -0.0107 0.0107 AT. 35 O X 0.0000 0.0010 -0.0107 -0.0107 0.0107 -0.0107 Y -0.0006 0.0000 0.0107 0.0107 -0.0107 0.0107 Z -0.0010 -0.0006 -0.0107 -0.0107 0.0107 -0.0107 AT. 36 O X 0.0000 0.0010 0.0107 -0.0107 0.0107 0.0107 Y -0.0006 0.0000 -0.0107 0.0107 -0.0107 -0.0107 Z 0.0010 0.0006 -0.0107 0.0107 -0.0107 -0.0107 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 52.3 [ 4;E ] 52.3 [ 5;E ] 52.5 [ 6;F ] 52.5 [ 7;F ] 52.5 [ 8;F ] 72.0 [ 9;F ] 72.0 [ 10;F ] 72.0 [ 11;F ] 84.8 [ 12;A ] 112.7 [ 13;F ] 112.7 [ 14;F ] 112.7 [ 15;F ] 150.8 [ 16;F ] 150.8 [ 17;F ] 150.8 [ 18;F ] 158.8 [ 19;A ] 161.6 [ 20;F ] 161.6 [ 21;F ] 161.6 [ 22;F ] 169.8 [ 23;F ] 169.8 [ 24;F ] 169.8 [ 25;F ] 173.6 [ 26;E ] 173.6 [ 27;E ] 180.4 [ 28;F ] 180.4 [ 29;F ] 180.4 [ 30;F ] 187.5 [ 31;F ] 187.5 [ 32;F ] 187.5 [ 33;F ] 201.1 [ 34;A ] 205.6 [ 35;F ] 205.6 [ 36;F ] 205.6 [ 37;F ] 217.0 [ 38;E ] 217.0 [ 39;E ] 224.7 [ 40;F ] 224.7 [ 41;F ] 224.7 [ 42;F ] 234.3 [ 43;E ] 234.3 [ 44;E ] 241.1 [ 45;F ] 241.1 [ 46;F ] 241.1 [ 47;F ] 253.5 [ 48;F ] 253.5 [ 49;F ] 253.5 [ 50;F ] 258.4 [ 51;A ] 260.1 [ 52;F ] 260.1 [ 53;F ] 260.1 [ 54;F ] 264.9 [ 55;F ] 264.9 [ 56;F ] 264.9 [ 57;F ] 288.8 [ 58;F ] 288.8 [ 59;F ] 288.8 [ 60;F ] 299.0 [ 61;E ] 299.0 [ 62;E ] 303.4 [ 63;F ] 303.4 [ 64;F ] 303.4 [ 65;F ] 324.7 [ 66;A ] 329.0 [ 67;F ] 329.0 [ 68;F ] 329.0 [ 69;F ] 329.0 [ 70;A ] 329.8 [ 71;E ] 329.8 [ 72;E ] 340.8 [ 73;F ] 340.8 [ 74;F ] 340.8 [ 75;F ] 358.1 [ 76;F ] 358.1 [ 77;F ] 358.1 [ 78;F ] 371.8 [ 79;E ] 371.8 [ 80;E ] 673.2 [ 81;F ] 673.2 [ 82;F ] 673.2 [ 83;F ] 688.7 [ 84;E ] 688.7 [ 85;E ] 734.5 [ 86;F ] 734.5 [ 87;F ] 734.5 [ 88;F ] 766.0 [ 89;F ] 766.0 [ 90;F ] 766.0 [ 91;F ] 788.9 [ 92;A ] 795.0 [ 93;F ] 795.0 [ 94;F ] 795.0 [ 95;F ] 811.0 [ 96;F ] 811.0 [ 97;F ] 811.0 [ 98;F ] 820.5 [ 99;E ] 820.5 [ 100;E ] 930.8 [ 101;A ] 932.8 [ 102;F ] 932.8 [ 103;F ] 932.8 [ 104;F ] 3667.0 [ 105;F ] 3667.0 [ 106;F ] 3667.0 [ 107;F ] 3667.9 [ 108;A ] ******************************************************************************* HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN TEMPERATURE AND PRESSURE: (EL = ELECTRONIC ENERGY E0 = ZERO-POINT ENERGY ET = THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY PV = PRESSURE * VOLUME TS = TEMPERATURE * ENTROPY) AU/CELL EV/CELL KJ/MOL EL : -4819.795934396100 -131153.315080613538 -12654372.44243247 E0 : 0.080324018231 2.185727656326 210.89068015 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.054035617237 1.470383897893 141.87049306 PV : 0.000011660170 0.000317289345 0.03061377 TS : 0.110111674565 2.996290993416 289.09816083 ET+PV-TS : -0.056064397159 -1.525589806178 -147.19705400 EL+E0+ET+PV-TS: -4819.771674775027 -131152.654942763387 -12654308.74880631 OTHER THERMODYNAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.369316366143 10.049609235002 969.63998266 HEAT CAPACITY : 0.275203589112 7.488670376391 722.54692139 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 0.84 TCPU 0.51 EEEEEEEEEE TERMINATION DATE 20 03 2016 TIME 00:30:38.1 NODE 0 CPU TIME = 0.512 TOTAL CPU TIME = 28.781 ------------------------------------------------------ Pcrystal finished normally ------------------------------------------------------ FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.f13 Born charges BORN.DAT saved as /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.born IR tensor for IRREA TENS_IR.DAT saved as /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensir IR absorbance and reflectance spectrum IRSPEC.DAT saved as /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.irspec Raman tensor for RAMANREA TENS_RAMAN.DAT saved as /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.tensraman Raman spectrum RAMSPEC.DAT saved as /home/antti/work/florian/nouf6/v2/spectrum_nd2/F6NOU_v2_fq.ramspec Temporary directory /chemtemp/CRY_7338 removed from node compute-0-1.local Temporary directory /chemtemp/CRY_7338 removed from node compute-0-2.local Temporary directory /chemtemp/CRY_7338 removed from node compute-0-3.local Temporary directory /chemtemp/CRY_7338 removed from node compute-0-0.local Date: 2016-03-20 00:30:39