date Wed Feb 24 08:27:37 CET 2010 hostname despina system Linux despina 2.6.30.10 #3 SMP PREEMPT Mon Dec 21 08:24:00 CET 2009 x86_64 Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz GenuineIntel GNU/Linux user dtoebbens executable in /home/dtoebbens/CRYSTAL/bin/Linux-ifort_mpich_1.2.7.fedora5_2.6/v1_0_2 temporary directory /home/dtoebbens/scr/tmp25028 output in /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.out scf guess from /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.f9 input data /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.d12 Fe-Cordierite: 4 Fe(2+) in primitive cell, total spin =16 (high-spin state) CRYSTAL 1 0 0 C c c m 17.38668159 9.94452589 9.35377847 12 26 -1.636988018322E-01 5.000000000000E-01 2.500000000000E-01 13 2.500000000000E-01 2.500000000000E-01 2.499610859292E-01 13 4.938375209584E-02 3.073397793201E-01 0.000000000000E+00 14 0.000000000000E+00 -5.000000000000E-01 2.500000000000E-01 14 1.893673930670E-01 8.003763344749E-02 0.000000000000E+00 14 1.342110386244E-01 -2.322787287173E-01 0.000000000000E+00 8 2.440818529202E-01 -1.050115918706E-01 3.578554798738E-01 8 6.094323163264E-02 -4.156005949936E-01 3.488556545510E-01 8 -1.729878312451E-01 -3.023083019153E-01 3.574749661934E-01 8 4.330721679682E-02 -2.471825206532E-01 0.000000000000E+00 8 1.207792553935E-01 1.870144094163E-01 0.000000000000E+00 8 1.613867593376E-01 -7.499999417165E-02 0.000000000000E+00 FREQCALC ANALYSIS ENDFREQ END 26 8 ! Fe(II)(2+) 86-4111G(41) (Fe_86-411d41G_towler_1992b with one additional sp, outer two sp and one d reoptimized in Fe-Cordierite LDA/VWN) 0 0 8 2.0 1.0 316081.0 0.000227 45202.0 0.001929 9627.9 0.0111 2521.82 0.05 760.208 0.1705 262.994 0.3691 102.856 0.4034 42.9433 0.1434 0 1 6 8.0 1.0 797.99 -0.0052 0.00850 190.956 -0.0681 0.0609 63.6118 -0.1313 0.2116 25.3393 0.2522 0.3942 10.7282 0.642 0.3975 3.7566 0.2833 0.223 0 1 4 8.0 1.0 47.5075 0.012 -0.0217 17.3532 -0.2339 -0.083 6.9807 -0.8877 0.1988 3.0729 0.9954 1.2847 0 1 1 0.0 1.0 1.2936 1.0000 1.0000 0 1 1 0.0 1.0 0.567 1.0000 1.0000 0 1 1 0.0 1.0 0.248 1.0000 1.0000 0 3 4 6.0 1.0 29.0112 0.0574 8.0431 0.2635 2.7087 0.5236 0.9412 0.5491 0 3 1 0.0 1.0 0.278 1.0000 13 6 ! Al(1+) 88-311G(1) (N.M.Harrison 1993, 8-311G Al atom from scaled Si, outer two sp and one d reoptimized in Mg-Cordierite LDA/VWN) 0 0 8 2.0 1.0 59852.6 0.0004 8507.9 0.0034 1902.55 0.0173 562.45 0.0617 202.931 0.168 77.6773 0.385 31.1496 0.5224 12.4308 0.2864 0 1 8 8.0 1.0 565.087 -0.0004 0.0011 144.448 -0.0059 0.0075 50.1458 -0.0385 0.0339 18.9981 -0.0964 0.116 8.036 0.0204 0.2451 3.5876 0.3772 0.3701 1.5884 0.5164 0.3554 0.7079 0.1783 0.1356 0 1 3 2.0 1.0 1.9603 -0.0607 0.0514 0.8551 -0.1183 -0.0938 0.2477 0.2007 -1.0297 0 1 1 0.0 1.0 0.438 1.0000 1.0000 0 1 1 0.0 1.0 0.212 1.0000 1.0000 0 3 1 0.0 1.0 0.582 1.0000 14 6 ! Si(2+) (Pyrope) 86-311G(1) (Pyrope, outer two sp and one d reoptimized in Mg-Cordierite LDA/VWN) 0 0 8 2.0 1.0 87645.8 0.000237 12851.8 0.00192 2786.28 0.0109 728.043 0.0496 219.516 0.1668 75.9006 0.363 29.4602 0.4051 11.9891 0.1504 0 1 6 8.0 1.0 165.958 -0.00884 0.00909 39.3727 -0.0859 0.0601 12.7112 -0.0712 0.1952 4.7177 0.4147 0.3384 1.8482 0.6168 0.3006 0.7365 0.1154 0.0648 0 1 3 2.0 1.0 4.1752 -0.0199 -0.0087 1.4472 -0.1864 -0.00438 0.5023 0.0967 0.2207 0 1 1 0.0 1.0 0.344 1.0000 1.0000 0 1 1 0.0 1.0 0.13 1.0000 1.0000 0 3 1 0.0 1.0 0.677 1.0000 8 5 ! O(1-) (Andradite) 84-11G(1) (Andradite, outer two sp and one d reoptimized in Mg-Cordierite LDA/VWN) 0 0 8 2.0 1.0 8020.0 0.00108 1338.0 0.00804 255.4 0.05324 69.22 0.1681 23.90 0.3581 9.264 0.3855 3.851 0.1468 1.212 0.0728 0 1 4 7.0 1.0 49.43 -0.00883 0.00958 10.47 -0.0915 0.0696 3.235 -0.0402 0.2065 1.217 0.379 0.347 0 1 1 0.0 1.0 0.466 1.0000 1.0000 0 1 1 0.0 1.0 0.195 1.0000 1.0000 0 3 1 0.0 1.0 0.538 1.0000 99 0 ENDBASIS DFT SPIN XLGRID B3LYP ENDDFT MAXCYCLE 500 BIPOSIZE 7818200 EXCHSIZE 7876296 TOLINTEG 7 7 7 7 15 SCFDIR GUESSP SHRINK 4 4 4 SPINLOCK 16 500 FMIXING 80 BROYDEN 0.0001 50 2 ENDRUN END hess guess from /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.opthess geometry input from /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.gui opt info from /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.optinfo external geometry input found in /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.gui ******************************************************************************* * * * CRYSTAL06 * * Release 1.0 - v1_0_2 Sequential executable * * * * Compiled: 05 Apr 2007 10:31 * * Xmake: Linux-ifort_mpich_1.2.7.fedora5_2.6 * * * * * * MAIN AUTHORS * * * * R. DOVESI(1,10), V.R. SAUNDERS(2), C. ROETTI(1,10), R. ORLANDO (1,3), * * C.M. ZICOVICH-WILSON(1,4), F. PASCALE(5), B. CIVALLERI(1,10), K. DOLL(6), * * N.M. HARRISON(2,7), I. J. BUSH(2), Ph. D'ARCO(8), M. LLUNELL(9) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * http://www.crystal.unito.it * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CCLRC DARESBURY (UK) * * http://www.cse.clrc.ac.uk/cmg/CRYSTAL/ * * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY) * * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (5) UNIVERSITE' HENRI POINCARE' - NANCY (FRANCE) * * (6) MPI FUER FESTKOERPERFORSCHUNG - STUTTGART (GERMANY) * * (7) IMPERIAL COLLEGE - LONDON (UK) * * (8) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * * http://www.crystal.unito.it * ******************************************************************************* EEEEEEEEEE STARTING DATE 24 02 2010 TIME 08:27:37.3 Fe-Cordierite: 4 Fe(2+) in primitive cell, total spin =16 (high-spin state) CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : ORTHORHOMBIC CRYSTAL CLASS (GROTH - 1921) : ORTHORHOMBIC BIPYRAMIDAL SPACE GROUP (CENTROSYMMETRIC) : C C C M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 17.38668 9.94453 9.35378 90.00000 90.00000 90.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 12 INPUT COORDINATES ATOM AT. N. COORDINATES 1 26 -1.636988018322E-01 5.000000000000E-01 2.500000000000E-01 2 13 2.500000000000E-01 2.500000000000E-01 2.499610859292E-01 3 13 4.938375209584E-02 3.073397793201E-01 0.000000000000E+00 4 14 0.000000000000E+00 -5.000000000000E-01 2.500000000000E-01 5 14 1.893673930670E-01 8.003763344749E-02 0.000000000000E+00 6 14 1.342110386244E-01 -2.322787287173E-01 0.000000000000E+00 7 8 2.440818529202E-01 -1.050115918706E-01 3.578554798738E-01 8 8 6.094323163264E-02 -4.156005949936E-01 3.488556545510E-01 9 8 -1.729878312451E-01 -3.023083019153E-01 3.574749661934E-01 10 8 4.330721679682E-02 -2.471825206532E-01 0.000000000000E+00 11 8 1.207792553935E-01 1.870144094163E-01 0.000000000000E+00 12 8 1.613867593376E-01 -7.499999417165E-02 0.000000000000E+00 ******************************************************************************* << 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 10.01487 10.01487 9.35378 90.00000 90.00000 120.46414 808.644930 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONARY UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 26 FE 3.36301198168E-01 -3.36301198168E-01 2.50000000000E-01 2 1 2 26 FE -3.36301198168E-01 3.36301198168E-01 2.50000000000E-01 3 1 3 26 FE -3.36301198168E-01 3.36301198168E-01 -2.50000000000E-01 4 1 4 26 FE 3.36301198168E-01 -3.36301198168E-01 -2.50000000000E-01 5 2 1 13 AL -5.00000000000E-01 0.00000000000E+00 2.49961085929E-01 6 2 2 13 AL 0.00000000000E+00 5.00000000000E-01 2.50038914071E-01 7 2 3 13 AL 5.00000000000E-01 0.00000000000E+00 -2.49961085929E-01 8 2 4 13 AL 0.00000000000E+00 -5.00000000000E-01 -2.50038914071E-01 9 3 1 13 AL 3.56723531416E-01 2.57956027224E-01 0.00000000000E+00 10 3 2 13 AL -3.56723531416E-01 -2.57956027224E-01 0.00000000000E+00 11 3 3 13 AL -2.57956027224E-01 -3.56723531416E-01 -5.00000000000E-01 12 3 4 13 AL 2.57956027224E-01 3.56723531416E-01 -5.00000000000E-01 13 4 1 14 SI 5.00000000000E-01 5.00000000000E-01 2.50000000000E-01 14 4 2 14 SI -5.00000000000E-01 -5.00000000000E-01 -2.50000000000E-01 15 5 1 14 SI 2.69405026514E-01 -1.09329759620E-01 0.00000000000E+00 16 5 2 14 SI -2.69405026514E-01 1.09329759620E-01 0.00000000000E+00 17 5 3 14 SI 1.09329759620E-01 -2.69405026514E-01 -5.00000000000E-01 18 5 4 14 SI -1.09329759620E-01 2.69405026514E-01 -5.00000000000E-01 19 6 1 14 SI -9.80676900929E-02 -3.66489767342E-01 0.00000000000E+00 20 6 2 14 SI 9.80676900929E-02 3.66489767342E-01 0.00000000000E+00 21 6 3 14 SI 3.66489767342E-01 9.80676900929E-02 -5.00000000000E-01 22 6 4 14 SI -3.66489767342E-01 -9.80676900929E-02 -5.00000000000E-01 23 7 1 8 O 1.39070261050E-01 -3.49093444791E-01 3.57855479874E-01 24 7 2 8 O -1.39070261050E-01 3.49093444791E-01 3.57855479874E-01 25 7 3 8 O 3.49093444791E-01 -1.39070261050E-01 1.42144520126E-01 26 7 4 8 O -3.49093444791E-01 1.39070261050E-01 1.42144520126E-01 27 7 5 8 O -1.39070261050E-01 3.49093444791E-01 -3.57855479874E-01 28 7 6 8 O 1.39070261050E-01 -3.49093444791E-01 -3.57855479874E-01 29 7 7 8 O -3.49093444791E-01 1.39070261050E-01 -1.42144520126E-01 30 7 8 8 O 3.49093444791E-01 -1.39070261050E-01 -1.42144520126E-01 31 8 1 8 O -3.54657363361E-01 -4.76543826626E-01 3.48855654551E-01 32 8 2 8 O 3.54657363361E-01 4.76543826626E-01 3.48855654551E-01 33 8 3 8 O 4.76543826626E-01 3.54657363361E-01 1.51144345449E-01 34 8 4 8 O -4.76543826626E-01 -3.54657363361E-01 1.51144345449E-01 35 8 5 8 O 3.54657363361E-01 4.76543826626E-01 -3.48855654551E-01 36 8 6 8 O -3.54657363361E-01 -4.76543826626E-01 -3.48855654551E-01 37 8 7 8 O -4.76543826626E-01 -3.54657363361E-01 -1.51144345449E-01 38 8 8 8 O 4.76543826626E-01 3.54657363361E-01 -1.51144345449E-01 39 9 1 8 O -4.75296133160E-01 -1.29320470670E-01 3.57474966193E-01 40 9 2 8 O 4.75296133160E-01 1.29320470670E-01 3.57474966193E-01 41 9 3 8 O 1.29320470670E-01 4.75296133160E-01 1.42525033807E-01 42 9 4 8 O -1.29320470670E-01 -4.75296133160E-01 1.42525033807E-01 43 9 5 8 O 4.75296133160E-01 1.29320470670E-01 -3.57474966193E-01 44 9 6 8 O -4.75296133160E-01 -1.29320470670E-01 -3.57474966193E-01 45 9 7 8 O -1.29320470670E-01 -4.75296133160E-01 -1.42525033807E-01 46 9 8 8 O 1.29320470670E-01 4.75296133160E-01 -1.42525033807E-01 47 10 1 8 O -2.03875303856E-01 -2.90489737450E-01 0.00000000000E+00 48 10 2 8 O 2.03875303856E-01 2.90489737450E-01 0.00000000000E+00 49 10 3 8 O 2.90489737450E-01 2.03875303856E-01 -5.00000000000E-01 50 10 4 8 O -2.90489737450E-01 -2.03875303856E-01 -5.00000000000E-01 51 11 1 8 O 3.07793664810E-01 6.62351540228E-02 0.00000000000E+00 52 11 2 8 O -3.07793664810E-01 -6.62351540228E-02 0.00000000000E+00 53 11 3 8 O -6.62351540228E-02 -3.07793664810E-01 -5.00000000000E-01 54 11 4 8 O 6.62351540228E-02 3.07793664810E-01 -5.00000000000E-01 55 12 1 8 O 8.63867651659E-02 -2.36386753509E-01 0.00000000000E+00 56 12 2 8 O -8.63867651659E-02 2.36386753509E-01 0.00000000000E+00 57 12 3 8 O 2.36386753509E-01 -8.63867651659E-02 -5.00000000000E-01 58 12 4 8 O -2.36386753509E-01 8.63867651659E-02 -5.00000000000E-01 NUMBER OF SYMMETRY OPERATORS : 8 ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ FREQUENCY CALCULATION INFORMATION **** INPFREQ **** ANALYSIS OF THE VIBRATIONAL MODES GCALCO - MAX INDICES DIRECT LATTICE VECTOR 15 15 14 NO.OF VECTORS CREATED 6999 STARS 1019 RMAX 209.02652 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 4/0 VOLUME= 808.644930 - DENSITY 2.660 g/cm^3 A B C ALPHA BETA GAMMA 10.01486760 10.01486760 9.35377847 90.000000 90.000000 120.464145 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 12 - ATOMS IN THE UNIT CELL: 58 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 26 FE 3.363011981678E-01 -3.363011981678E-01 2.500000000000E-01 2 F 26 FE -3.363011981678E-01 3.363011981678E-01 2.500000000000E-01 3 F 26 FE -3.363011981678E-01 3.363011981678E-01 -2.500000000000E-01 4 F 26 FE 3.363011981678E-01 -3.363011981678E-01 -2.500000000000E-01 5 T 13 AL -5.000000000000E-01 5.551115123126E-17 2.499610859292E-01 6 F 13 AL -8.326672684689E-17 -5.000000000000E-01 2.500389140708E-01 7 F 13 AL -5.000000000000E-01 0.000000000000E+00 -2.499610859292E-01 8 F 13 AL -8.326672684689E-17 -5.000000000000E-01 -2.500389140708E-01 9 T 13 AL 3.567235314159E-01 2.579560272243E-01 0.000000000000E+00 10 F 13 AL -3.567235314159E-01 -2.579560272243E-01 0.000000000000E+00 11 F 13 AL -2.579560272243E-01 -3.567235314159E-01 -5.000000000000E-01 12 F 13 AL 2.579560272243E-01 3.567235314159E-01 -5.000000000000E-01 13 T 14 SI -5.000000000000E-01 -5.000000000000E-01 2.500000000000E-01 14 F 14 SI -5.000000000000E-01 -5.000000000000E-01 -2.500000000000E-01 15 T 14 SI 2.694050265145E-01 -1.093297596195E-01 0.000000000000E+00 16 F 14 SI -2.694050265145E-01 1.093297596195E-01 0.000000000000E+00 17 F 14 SI 1.093297596195E-01 -2.694050265145E-01 -5.000000000000E-01 18 F 14 SI -1.093297596195E-01 2.694050265145E-01 -5.000000000000E-01 19 T 14 SI -9.806769009290E-02 -3.664897673417E-01 0.000000000000E+00 20 F 14 SI 9.806769009290E-02 3.664897673417E-01 0.000000000000E+00 21 F 14 SI 3.664897673417E-01 9.806769009290E-02 -5.000000000000E-01 22 F 14 SI -3.664897673417E-01 -9.806769009290E-02 -5.000000000000E-01 23 T 8 O 1.390702610496E-01 -3.490934447908E-01 3.578554798738E-01 24 F 8 O -1.390702610496E-01 3.490934447908E-01 3.578554798738E-01 25 F 8 O 3.490934447908E-01 -1.390702610496E-01 1.421445201262E-01 26 F 8 O -3.490934447908E-01 1.390702610496E-01 1.421445201262E-01 27 F 8 O -1.390702610496E-01 3.490934447908E-01 -3.578554798738E-01 28 F 8 O 1.390702610496E-01 -3.490934447908E-01 -3.578554798738E-01 29 F 8 O -3.490934447908E-01 1.390702610496E-01 -1.421445201262E-01 30 F 8 O 3.490934447908E-01 -1.390702610496E-01 -1.421445201262E-01 31 T 8 O -3.546573633610E-01 -4.765438266262E-01 3.488556545510E-01 32 F 8 O 3.546573633610E-01 4.765438266262E-01 3.488556545510E-01 33 F 8 O 4.765438266262E-01 3.546573633610E-01 1.511443454490E-01 34 F 8 O -4.765438266262E-01 -3.546573633610E-01 1.511443454490E-01 35 F 8 O 3.546573633610E-01 4.765438266262E-01 -3.488556545510E-01 36 F 8 O -3.546573633610E-01 -4.765438266262E-01 -3.488556545510E-01 37 F 8 O -4.765438266262E-01 -3.546573633610E-01 -1.511443454490E-01 38 F 8 O 4.765438266262E-01 3.546573633610E-01 -1.511443454490E-01 39 T 8 O -4.752961331604E-01 -1.293204706702E-01 3.574749661934E-01 40 F 8 O 4.752961331604E-01 1.293204706702E-01 3.574749661934E-01 41 F 8 O 1.293204706702E-01 4.752961331604E-01 1.425250338066E-01 42 F 8 O -1.293204706702E-01 -4.752961331604E-01 1.425250338066E-01 43 F 8 O 4.752961331604E-01 1.293204706702E-01 -3.574749661934E-01 44 F 8 O -4.752961331604E-01 -1.293204706702E-01 -3.574749661934E-01 45 F 8 O -1.293204706702E-01 -4.752961331604E-01 -1.425250338066E-01 46 F 8 O 1.293204706702E-01 4.752961331604E-01 -1.425250338066E-01 47 T 8 O -2.038753038564E-01 -2.904897374500E-01 0.000000000000E+00 48 F 8 O 2.038753038564E-01 2.904897374500E-01 0.000000000000E+00 49 F 8 O 2.904897374500E-01 2.038753038564E-01 -5.000000000000E-01 50 F 8 O -2.904897374500E-01 -2.038753038564E-01 -5.000000000000E-01 51 T 8 O 3.077936648098E-01 6.623515402280E-02 0.000000000000E+00 52 F 8 O -3.077936648098E-01 -6.623515402280E-02 0.000000000000E+00 53 F 8 O -6.623515402280E-02 -3.077936648098E-01 -5.000000000000E-01 54 F 8 O 6.623515402280E-02 3.077936648098E-01 -5.000000000000E-01 55 T 8 O 8.638676516595E-02 -2.363867535093E-01 0.000000000000E+00 56 F 8 O -8.638676516595E-02 2.363867535093E-01 0.000000000000E+00 57 F 8 O 2.363867535092E-01 -8.638676516595E-02 -5.000000000000E-01 58 F 8 O -2.363867535092E-01 8.638676516595E-02 -5.000000000000E-01 TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL 1.0000 1.0000 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 1.0000 ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 1617.28985991) A B C ALPHA BETA GAMMA 17.38668159 9.94452589 9.35377847 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL ATOM X/A Y/B Z/C ******************************************************************************* 1 T 26 FE -1.636988018322E-01 5.000000000000E-01 2.500000000000E-01 2 F 26 FE 1.636988018322E-01 5.000000000000E-01 2.500000000000E-01 3 F 26 FE 1.636988018322E-01 5.000000000000E-01 -2.500000000000E-01 4 F 26 FE -1.636988018322E-01 5.000000000000E-01 -2.500000000000E-01 5 T 13 AL 2.500000000000E-01 2.500000000000E-01 2.499610859292E-01 6 F 13 AL -2.500000000000E-01 2.500000000000E-01 2.500389140708E-01 7 F 13 AL 2.500000000000E-01 2.500000000000E-01 -2.499610859292E-01 8 F 13 AL -2.500000000000E-01 2.500000000000E-01 -2.500389140708E-01 9 T 13 AL 4.938375209584E-02 3.073397793201E-01 0.000000000000E+00 10 F 13 AL -4.938375209584E-02 -3.073397793201E-01 0.000000000000E+00 11 F 13 AL 4.938375209584E-02 -3.073397793201E-01 -5.000000000000E-01 12 F 13 AL -4.938375209584E-02 3.073397793201E-01 -5.000000000000E-01 13 T 14 SI 0.000000000000E+00 -5.000000000000E-01 2.500000000000E-01 14 F 14 SI 0.000000000000E+00 -5.000000000000E-01 -2.500000000000E-01 15 T 14 SI 1.893673930670E-01 8.003763344749E-02 0.000000000000E+00 16 F 14 SI -1.893673930670E-01 -8.003763344749E-02 0.000000000000E+00 17 F 14 SI 1.893673930670E-01 -8.003763344749E-02 -5.000000000000E-01 18 F 14 SI -1.893673930670E-01 8.003763344749E-02 -5.000000000000E-01 19 T 14 SI 1.342110386244E-01 -2.322787287173E-01 0.000000000000E+00 20 F 14 SI -1.342110386244E-01 2.322787287173E-01 0.000000000000E+00 21 F 14 SI 1.342110386244E-01 2.322787287173E-01 -5.000000000000E-01 22 F 14 SI -1.342110386244E-01 -2.322787287173E-01 -5.000000000000E-01 23 T 8 O 2.440818529202E-01 -1.050115918706E-01 3.578554798738E-01 24 F 8 O -2.440818529202E-01 1.050115918706E-01 3.578554798738E-01 25 F 8 O 2.440818529202E-01 1.050115918706E-01 1.421445201262E-01 26 F 8 O -2.440818529202E-01 -1.050115918706E-01 1.421445201262E-01 27 F 8 O -2.440818529202E-01 1.050115918706E-01 -3.578554798738E-01 28 F 8 O 2.440818529202E-01 -1.050115918706E-01 -3.578554798738E-01 29 F 8 O -2.440818529202E-01 -1.050115918706E-01 -1.421445201262E-01 30 F 8 O 2.440818529202E-01 1.050115918706E-01 -1.421445201262E-01 31 T 8 O 6.094323163264E-02 -4.156005949936E-01 3.488556545510E-01 32 F 8 O -6.094323163264E-02 4.156005949936E-01 3.488556545510E-01 33 F 8 O 6.094323163264E-02 4.156005949936E-01 1.511443454490E-01 34 F 8 O -6.094323163264E-02 -4.156005949936E-01 1.511443454490E-01 35 F 8 O -6.094323163264E-02 4.156005949936E-01 -3.488556545510E-01 36 F 8 O 6.094323163264E-02 -4.156005949936E-01 -3.488556545510E-01 37 F 8 O -6.094323163264E-02 -4.156005949936E-01 -1.511443454490E-01 38 F 8 O 6.094323163264E-02 4.156005949936E-01 -1.511443454490E-01 39 T 8 O -1.729878312451E-01 -3.023083019153E-01 3.574749661934E-01 40 F 8 O 1.729878312451E-01 3.023083019153E-01 3.574749661934E-01 41 F 8 O -1.729878312451E-01 3.023083019153E-01 1.425250338066E-01 42 F 8 O 1.729878312451E-01 -3.023083019153E-01 1.425250338066E-01 43 F 8 O 1.729878312451E-01 3.023083019153E-01 -3.574749661934E-01 44 F 8 O -1.729878312451E-01 -3.023083019153E-01 -3.574749661934E-01 45 F 8 O 1.729878312451E-01 -3.023083019153E-01 -1.425250338066E-01 46 F 8 O -1.729878312451E-01 3.023083019153E-01 -1.425250338066E-01 47 T 8 O 4.330721679682E-02 -2.471825206532E-01 0.000000000000E+00 48 F 8 O -4.330721679682E-02 2.471825206532E-01 0.000000000000E+00 49 F 8 O 4.330721679682E-02 2.471825206532E-01 -5.000000000000E-01 50 F 8 O -4.330721679682E-02 -2.471825206532E-01 -5.000000000000E-01 51 T 8 O 1.207792553935E-01 1.870144094163E-01 0.000000000000E+00 52 F 8 O -1.207792553935E-01 -1.870144094163E-01 0.000000000000E+00 53 F 8 O 1.207792553935E-01 -1.870144094163E-01 -5.000000000000E-01 54 F 8 O -1.207792553935E-01 1.870144094163E-01 -5.000000000000E-01 55 T 8 O 1.613867593376E-01 -7.499999417165E-02 0.000000000000E+00 56 F 8 O -1.613867593376E-01 7.499999417165E-02 0.000000000000E+00 57 F 8 O 1.613867593376E-01 7.499999417165E-02 -5.000000000000E-01 58 F 8 O -1.613867593376E-01 -7.499999417165E-02 -5.000000000000E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 8 SYMMOPS - TRANSLATORS IN FRACTIONARY UNITS V INV ROTATION MATRICES TRANSLATOR 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 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 3 3 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.50 4 4 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.50 5 5 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 6 6 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 7 7 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.50 8 8 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.50 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.869334079500E+01 0.497226294500E+01 0.000000000000E+00 -0.869334079500E+01 0.497226294500E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.935377847000E+01 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 26 FE -2.846178944121E+00 -4.972262945000E+00 2.338444617500E+00 2 26 FE 2.846178944121E+00 -4.972262945000E+00 2.338444617500E+00 3 26 FE 2.846178944121E+00 -4.972262945000E+00 -2.338444617500E+00 4 26 FE -2.846178944121E+00 -4.972262945000E+00 -2.338444617500E+00 5 13 AL 4.346670397500E+00 2.486131472500E+00 2.338080623902E+00 6 13 AL -4.346670397500E+00 2.486131472500E+00 2.338808611098E+00 7 13 AL 4.346670397500E+00 2.486131472500E+00 -2.338080623902E+00 8 13 AL -4.346670397500E+00 2.486131472500E+00 -2.338808611098E+00 9 13 AL 8.586195734099E-01 3.056348392476E+00 0.000000000000E+00 10 13 AL -8.586195734099E-01 -3.056348392476E+00 0.000000000000E+00 11 13 AL 8.586195734099E-01 -3.056348392476E+00 4.676889235000E+00 12 13 AL -8.586195734099E-01 3.056348392476E+00 4.676889235000E+00 13 14 SI 0.000000000000E+00 4.972262945000E+00 2.338444617500E+00 14 14 SI 0.000000000000E+00 4.972262945000E+00 -2.338444617500E+00 15 14 SI 3.292470566784E+00 7.959363179929E-01 0.000000000000E+00 16 14 SI -3.292470566784E+00 -7.959363179929E-01 0.000000000000E+00 17 14 SI 3.292470566784E+00 -7.959363179929E-01 4.676889235000E+00 18 14 SI -3.292470566784E+00 7.959363179929E-01 4.676889235000E+00 19 14 SI 2.333484594426E+00 -2.309901831425E+00 0.000000000000E+00 20 14 SI -2.333484594426E+00 2.309901831425E+00 0.000000000000E+00 21 14 SI 2.333484594426E+00 2.309901831425E+00 4.676889235000E+00 22 14 SI -2.333484594426E+00 -2.309901831425E+00 4.676889235000E+00 23 8 O 4.243773458621E+00 -1.044290494107E+00 3.347300883015E+00 24 8 O -4.243773458621E+00 1.044290494107E+00 3.347300883015E+00 25 8 O 4.243773458621E+00 1.044290494107E+00 1.329588351985E+00 26 8 O -4.243773458621E+00 -1.044290494107E+00 1.329588351985E+00 27 8 O -4.243773458621E+00 1.044290494107E+00 -3.347300883015E+00 28 8 O 4.243773458621E+00 -1.044290494107E+00 -3.347300883015E+00 29 8 O -4.243773458621E+00 -1.044290494107E+00 -1.329588351985E+00 30 8 O 4.243773458621E+00 1.044290494107E+00 -1.329588351985E+00 31 8 O 1.059600563462E+00 -4.132950876813E+00 3.263118510677E+00 32 8 O -1.059600563462E+00 4.132950876813E+00 3.263118510677E+00 33 8 O 1.059600563462E+00 4.132950876813E+00 1.413770724323E+00 34 8 O -1.059600563462E+00 -4.132950876813E+00 1.413770724323E+00 35 8 O -1.059600563462E+00 4.132950876813E+00 -3.263118510677E+00 36 8 O 1.059600563462E+00 -4.132950876813E+00 -3.263118510677E+00 37 8 O -1.059600563462E+00 -4.132950876813E+00 -1.413770724323E+00 38 8 O 1.059600563462E+00 4.132950876813E+00 -1.413770724323E+00 39 8 O -3.007684340803E+00 -3.006312735159E+00 3.343741642344E+00 40 8 O 3.007684340803E+00 3.006312735159E+00 3.343741642344E+00 41 8 O -3.007684340803E+00 3.006312735159E+00 1.333147592656E+00 42 8 O 3.007684340803E+00 -3.006312735159E+00 1.333147592656E+00 43 8 O 3.007684340803E+00 3.006312735159E+00 -3.343741642344E+00 44 8 O -3.007684340803E+00 -3.006312735159E+00 -3.343741642344E+00 45 8 O 3.007684340803E+00 -3.006312735159E+00 -1.333147592656E+00 46 8 O -3.007684340803E+00 3.006312735159E+00 -1.333147592656E+00 47 8 O 7.529687889954E-01 -2.458112976191E+00 0.000000000000E+00 48 8 O -7.529687889954E-01 2.458112976191E+00 0.000000000000E+00 49 8 O 7.529687889954E-01 2.458112976191E+00 4.676889235000E+00 50 8 O -7.529687889954E-01 -2.458112976191E+00 4.676889235000E+00 51 8 O 2.099950456204E+00 1.859769636243E+00 0.000000000000E+00 52 8 O -2.099950456204E+00 -1.859769636243E+00 0.000000000000E+00 53 8 O 2.099950456204E+00 -1.859769636243E+00 4.676889235000E+00 54 8 O -2.099950456204E+00 1.859769636243E+00 4.676889235000E+00 55 8 O 2.805980197445E+00 -7.458393837898E-01 0.000000000000E+00 56 8 O -2.805980197445E+00 7.458393837898E-01 0.000000000000E+00 57 8 O 2.805980197445E+00 7.458393837898E-01 4.676889235000E+00 58 8 O -2.805980197445E+00 -7.458393837898E-01 4.676889235000E+00 ******************************************************************************* LOCAL ATOMIC FUNCTIONS BASIS SET ******************************************************************************* ATOM X(AU) Y(AU) Z(AU) NO. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 FE -5.378 -9.396 4.419 1 S 3.161E+05 2.270E-04 0.000E+00 0.000E+00 4.520E+04 1.929E-03 0.000E+00 0.000E+00 9.628E+03 1.110E-02 0.000E+00 0.000E+00 2.522E+03 5.000E-02 0.000E+00 0.000E+00 7.602E+02 1.705E-01 0.000E+00 0.000E+00 2.630E+02 3.691E-01 0.000E+00 0.000E+00 1.029E+02 4.034E-01 0.000E+00 0.000E+00 4.294E+01 1.434E-01 0.000E+00 0.000E+00 2- 5 SP 7.980E+02-5.200E-03 8.500E-03 0.000E+00 1.910E+02-6.810E-02 6.090E-02 0.000E+00 6.361E+01-1.313E-01 2.116E-01 0.000E+00 2.534E+01 2.522E-01 3.942E-01 0.000E+00 1.073E+01 6.420E-01 3.975E-01 0.000E+00 3.757E+00 2.833E-01 2.230E-01 0.000E+00 6- 9 SP 4.751E+01 1.200E-02-2.170E-02 0.000E+00 1.735E+01-2.339E-01-8.300E-02 0.000E+00 6.981E+00-8.877E-01 1.988E-01 0.000E+00 3.073E+00 9.954E-01 1.285E+00 0.000E+00 10- 13 SP 1.294E+00 1.000E+00 1.000E+00 0.000E+00 14- 17 SP 5.670E-01 1.000E+00 1.000E+00 0.000E+00 18- 21 SP 2.480E-01 1.000E+00 1.000E+00 0.000E+00 22- 26 D 2.901E+01 0.000E+00 0.000E+00 5.740E-02 8.043E+00 0.000E+00 0.000E+00 2.635E-01 2.709E+00 0.000E+00 0.000E+00 5.236E-01 9.412E-01 0.000E+00 0.000E+00 5.491E-01 27- 31 D 2.780E-01 0.000E+00 0.000E+00 1.000E+00 2 FE 5.378 -9.396 4.419 3 FE 5.378 -9.396 -4.419 4 FE -5.378 -9.396 -4.419 5 AL 8.214 4.698 4.418 125 S 5.985E+04 4.000E-04 0.000E+00 0.000E+00 8.508E+03 3.400E-03 0.000E+00 0.000E+00 1.903E+03 1.730E-02 0.000E+00 0.000E+00 5.625E+02 6.170E-02 0.000E+00 0.000E+00 2.029E+02 1.680E-01 0.000E+00 0.000E+00 7.768E+01 3.850E-01 0.000E+00 0.000E+00 3.115E+01 5.224E-01 0.000E+00 0.000E+00 1.243E+01 2.864E-01 0.000E+00 0.000E+00 126- 129 SP 5.651E+02-4.000E-04 1.100E-03 0.000E+00 1.444E+02-5.900E-03 7.500E-03 0.000E+00 5.015E+01-3.850E-02 3.390E-02 0.000E+00 1.900E+01-9.640E-02 1.160E-01 0.000E+00 8.036E+00 2.040E-02 2.451E-01 0.000E+00 3.588E+00 3.772E-01 3.701E-01 0.000E+00 1.588E+00 5.164E-01 3.554E-01 0.000E+00 7.079E-01 1.783E-01 1.356E-01 0.000E+00 130- 133 SP 1.960E+00-6.070E-02 5.140E-02 0.000E+00 8.551E-01-1.183E-01-9.380E-02 0.000E+00 2.477E-01 2.007E-01-1.030E+00 0.000E+00 134- 137 SP 4.380E-01 1.000E+00 1.000E+00 0.000E+00 138- 141 SP 2.120E-01 1.000E+00 1.000E+00 0.000E+00 142- 146 D 5.820E-01 0.000E+00 0.000E+00 1.000E+00 6 AL -8.214 4.698 4.420 7 AL 8.214 4.698 -4.418 8 AL -8.214 4.698 -4.420 9 AL 1.623 5.776 0.000 10 AL -1.623 -5.776 0.000 11 AL 1.623 -5.776 8.838 12 AL -1.623 5.776 8.838 13 SI 0.000 9.396 4.419 301 S 8.765E+04 2.370E-04 0.000E+00 0.000E+00 1.285E+04 1.920E-03 0.000E+00 0.000E+00 2.786E+03 1.090E-02 0.000E+00 0.000E+00 7.280E+02 4.960E-02 0.000E+00 0.000E+00 2.195E+02 1.668E-01 0.000E+00 0.000E+00 7.590E+01 3.630E-01 0.000E+00 0.000E+00 2.946E+01 4.051E-01 0.000E+00 0.000E+00 1.199E+01 1.504E-01 0.000E+00 0.000E+00 302- 305 SP 1.660E+02-8.840E-03 9.090E-03 0.000E+00 3.937E+01-8.590E-02 6.010E-02 0.000E+00 1.271E+01-7.120E-02 1.952E-01 0.000E+00 4.718E+00 4.147E-01 3.384E-01 0.000E+00 1.848E+00 6.168E-01 3.006E-01 0.000E+00 7.365E-01 1.154E-01 6.480E-02 0.000E+00 306- 309 SP 4.175E+00-1.990E-02-8.700E-03 0.000E+00 1.447E+00-1.864E-01-4.380E-03 0.000E+00 5.023E-01 9.670E-02 2.207E-01 0.000E+00 310- 313 SP 3.440E-01 1.000E+00 1.000E+00 0.000E+00 314- 317 SP 1.300E-01 1.000E+00 1.000E+00 0.000E+00 318- 322 D 6.770E-01 0.000E+00 0.000E+00 1.000E+00 14 SI 0.000 9.396 -4.419 15 SI 6.222 1.504 0.000 16 SI -6.222 -1.504 0.000 17 SI 6.222 -1.504 8.838 18 SI -6.222 1.504 8.838 19 SI 4.410 -4.365 0.000 20 SI -4.410 4.365 0.000 21 SI 4.410 4.365 8.838 22 SI -4.410 -4.365 8.838 23 O 8.020 -1.973 6.325 521 S 8.020E+03 1.080E-03 0.000E+00 0.000E+00 1.338E+03 8.040E-03 0.000E+00 0.000E+00 2.554E+02 5.324E-02 0.000E+00 0.000E+00 6.922E+01 1.681E-01 0.000E+00 0.000E+00 2.390E+01 3.581E-01 0.000E+00 0.000E+00 9.264E+00 3.855E-01 0.000E+00 0.000E+00 3.851E+00 1.468E-01 0.000E+00 0.000E+00 1.212E+00 7.280E-02 0.000E+00 0.000E+00 522- 525 SP 4.943E+01-8.830E-03 9.580E-03 0.000E+00 1.047E+01-9.150E-02 6.960E-02 0.000E+00 3.235E+00-4.020E-02 2.065E-01 0.000E+00 1.217E+00 3.790E-01 3.470E-01 0.000E+00 526- 529 SP 4.660E-01 1.000E+00 1.000E+00 0.000E+00 530- 533 SP 1.950E-01 1.000E+00 1.000E+00 0.000E+00 534- 538 D 5.380E-01 0.000E+00 0.000E+00 1.000E+00 24 O -8.020 1.973 6.325 25 O 8.020 1.973 2.513 26 O -8.020 -1.973 2.513 27 O -8.020 1.973 -6.325 28 O 8.020 -1.973 -6.325 29 O -8.020 -1.973 -2.513 30 O 8.020 1.973 -2.513 31 O 2.002 -7.810 6.166 32 O -2.002 7.810 6.166 33 O 2.002 7.810 2.672 34 O -2.002 -7.810 2.672 35 O -2.002 7.810 -6.166 36 O 2.002 -7.810 -6.166 37 O -2.002 -7.810 -2.672 38 O 2.002 7.810 -2.672 39 O -5.684 -5.681 6.319 40 O 5.684 5.681 6.319 41 O -5.684 5.681 2.519 42 O 5.684 -5.681 2.519 43 O 5.684 5.681 -6.319 44 O -5.684 -5.681 -6.319 45 O 5.684 -5.681 -2.519 46 O -5.684 5.681 -2.519 47 O 1.423 -4.645 0.000 48 O -1.423 4.645 0.000 49 O 1.423 4.645 8.838 50 O -1.423 -4.645 8.838 51 O 3.968 3.514 0.000 52 O -3.968 -3.514 0.000 53 O 3.968 -3.514 8.838 54 O -3.968 3.514 8.838 55 O 5.303 -1.409 0.000 56 O -5.303 1.409 0.000 57 O 5.303 1.409 8.838 58 O -5.303 -1.409 8.838 INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 500 INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 7818200 INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 7876296 INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED INFORMATION **** READM2 **** FULL DIRECT SCF (MONO AND BIEL INT) SELECTED INFORMATION **** GUESSP **** SCF GUESS FROM A PREVIOUS RUN DENSITY MATRIX ALPHA-BETA ELECTRONS LOCKED TO 16 FOR 500 SCF CYCLES MODIFIED BROYDEN MIXING OF THE FOCK MATRIX WO PARAMETER(D.D. Johnson, PRB38, 12807,(1988) 1.0000E-04 % OF FOCK/KS MATRICES MIXING WHEN BROYDEN METHOD IS ON 50 NUMBER OF SCF ITERATIONS AFTER WHICH BROYDEN METHOD IS ACTIVE 2 ******************************************************************************* N. OF ATOMS PER CELL 58 COULOMB OVERLAP TOL (T1) 10** -7 NUMBER OF SHELLS 320 COULOMB PENETRATION TOL (T2) 10** -7 NUMBER OF AO 1168 EXCHANGE OVERLAP TOL (T3) 10** -7 N. OF ELECTRONS PER CELL 636 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -7 CORE ELECTRONS PER CELL 324 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-15 N. OF SYMMETRY OPERATORS 8 POLE ORDER IN MONO ZONE 4 ******************************************************************************* TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(BECKE)[LEE-YANG-PARR] NON-LOCAL WEIGHTING FACTOR (EXCHANGE) = 0.9000 NON-LOCAL WEIGHTING FACTOR [CORRELATION] = 0.8100 HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 20.0000 SPIN POLARIZED DFT SELECTED SPIN POLARIZATION - ALPHA-BETA = 16 FOR 500 CYCLES CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 ******************************************************************************* MAX NUMBER OF SCF CYCLES 500 CONVERGENCE ON DELTAP 10**-16 WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 6 SPIN POLARIZATION - ALPHA-BETA = 16 FOR 500 CYCLES SHRINK. FACT.(MONKH.) 4 4 4 NUMBER OF K POINTS IN THE IBZ 21 SHRINKING FACTOR(GILAT NET) 4 NUMBER OF K POINTS(GILAT NET) 21 ******************************************************************************* *** 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( 2 1 0) 6-C( 3 1 0) 7-R( 2 2 0) 8-C( 0 0 1) 9-C( 1 0 1) 10-C( 2 0 1) 11-C( 1 1 1) 12-C( 2 1 1) 13-C( 3 1 1) 14-C( 2 2 1) 15-R( 0 0 2) 16-C( 1 0 2) 17-R( 2 0 2) 18-C( 1 1 2) 19-C( 2 1 2) 20-C( 3 1 2) 21-R( 2 2 2) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 16.4280333 9.3962152 0.0000000 0.1912336 0.3343466 0.0000000 -16.4280333 9.3962152 0.0000000 -0.1912336 0.3343466 0.0000000 0.0000000 0.0000000 17.6760796 0.0000000 0.0000000 0.3554626 DISK SPACE FOR EIGENVECTORS (FTN 10) 49112064 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED DIMENSIONS P(G)= 2470752 F(G)= 399664 P(G),F(G) (IRR) 172555 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.11 TCPU 0.02 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 FE 2 2.1631 4.0877 23 O -1 0 0 25 O -1 0 0 1 FE 2 2.1798 4.1191 32 O -1-1 0 34 O 0 0 0 1 FE 2 2.2140 4.1838 39 O 0 0 0 41 O -1-1 0 1 FE 1 2.8462 5.3785 13 SI -1-1 0 1 FE 2 2.9038 5.4875 5 AL -1 0 0 6 AL -1-1 0 1 FE 2 3.5536 6.7154 15 SI -1 0 0 17 SI -1 0 0 5 AL 2 1.7535 3.3137 39 O 1 0 0 40 O 0 0 0 5 AL 2 1.7625 3.3307 25 O 0 0 0 26 O 1 0 0 5 AL 2 2.9038 5.4875 1 FE 1 0 0 2 FE 1 1 0 5 AL 2 3.0716 5.8045 15 SI 0 0 0 16 SI 1 0 0 5 AL 2 3.0910 5.8411 21 SI 0 0 0 22 SI 1 0 0 5 AL 2 3.2973 6.2310 57 O 0 0 0 58 O 1 0 0 9 AL 1 1.7190 3.2485 48 O 0 0 0 9 AL 1 1.7242 3.2582 51 O 0 0 0 9 AL 2 1.7884 3.3795 33 O 0 0 0 38 O 0 0 0 9 AL 2 3.1427 5.9388 13 SI 0 0 0 14 SI 0 0 0 9 AL 1 3.2782 6.1949 20 SI 0 0 0 9 AL 1 3.3216 6.2769 15 SI 0 0 0 13 SI 4 1.6377 3.0949 31 O 1 1 0 32 O 0 0 0 33 O 0 0 0 34 O 1 1 0 13 SI 2 2.8462 5.3785 1 FE 1 1 0 2 FE 1 1 0 13 SI 4 3.1427 5.9388 9 AL 0 0 0 10 AL 1 1 0 11 AL 1 1 0 12 AL 0 0 0 13 SI 4 3.5151 6.6427 47 O 1 1 0 48 O 0 0 0 49 O 0 0 0 50 O 1 1 0 13 SI 4 3.7312 7.0509 39 O 1 1 0 40 O 0 0 0 41 O 0 0 0 42 O 1 1 0 13 SI 4 3.9883 7.5367 35 O 0 0 1 36 O 1 1 1 37 O 1 1 0 38 O 0 0 0 15 SI 1 1.5981 3.0199 51 O 0 0 0 15 SI 1 1.6167 3.0551 55 O 0 0 0 15 SI 2 1.6536 3.1249 25 O 0 0 0 30 O 0 0 0 15 SI 2 3.0716 5.8045 5 AL 0 0 0 7 AL 0 0 0 15 SI 1 3.2505 6.1426 19 SI 0 0 0 15 SI 1 3.3216 6.2769 9 AL 0 0 0 19 SI 1 1.5874 2.9998 47 O 0 0 0 19 SI 1 1.6339 3.0876 55 O 0 0 0 19 SI 2 1.6483 3.1148 42 O 0 0 0 45 O 0 0 0 19 SI 2 3.0910 5.8411 6 AL 0-1 0 8 AL 0-1 0 19 SI 1 3.2505 6.1426 15 SI 0 0 0 19 SI 1 3.2782 6.1949 10 AL 0 0 0 23 O 1 1.6536 3.1249 17 SI 0 0 0 23 O 1 1.7625 3.3307 6 AL 0-1 0 23 O 1 2.1631 4.0877 1 FE 1 0 0 23 O 1 2.6430 4.9945 41 O 0-1 0 23 O 1 2.6512 5.0100 53 O 0 0 0 23 O 1 2.6532 5.0139 57 O 0 0 0 31 O 1 1.6377 3.0949 13 SI -1-1 0 31 O 1 1.7884 3.3795 11 AL 0 0 0 31 O 1 2.1798 4.1191 2 FE 0 0 0 31 O 1 2.4976 4.7197 33 O -1-1 0 31 O 1 2.7035 5.1088 32 O -1-1 0 31 O 1 2.8127 5.3152 34 O 0 0 0 39 O 1 1.6483 3.1148 22 SI 0 0 0 39 O 1 1.7535 3.3137 5 AL -1 0 0 39 O 1 2.2140 4.1838 1 FE 0 0 0 39 O 1 2.6321 4.9739 58 O 0 0 0 39 O 1 2.6430 4.9945 25 O -1 0 0 39 O 1 2.6663 5.0386 44 O 0 0 1 47 O 1 1.5874 2.9998 19 SI 0 0 0 47 O 1 1.7190 3.2485 10 AL 0 0 0 47 O 1 2.6733 5.0519 55 O 0 0 0 47 O 2 2.6761 5.0571 42 O 0 0 0 45 O 0 0 0 47 O 2 2.8442 5.3747 34 O 0 0 0 37 O 0 0 0 47 O 1 2.9150 5.5085 52 O 0 0 0 51 O 1 1.5981 3.0199 15 SI 0 0 0 51 O 1 1.7242 3.2582 9 AL 0 0 0 51 O 2 2.6512 5.0100 25 O 0 0 0 30 O 0 0 0 51 O 1 2.6996 5.1014 55 O 0 0 0 51 O 2 2.8720 5.4273 33 O 0 0 0 38 O 0 0 0 51 O 1 2.9150 5.5085 48 O 0 0 0 55 O 1 1.6167 3.0551 15 SI 0 0 0 55 O 1 1.6339 3.0876 19 SI 0 0 0 55 O 2 2.6321 4.9739 42 O 0 0 0 45 O 0 0 0 55 O 2 2.6532 5.0139 25 O 0 0 0 30 O 0 0 0 55 O 1 2.6733 5.0519 47 O 0 0 0 55 O 1 2.6996 5.1014 51 O 0 0 0 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.56 TCPU 0.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.68 TCPU 0.32 ******************************************************************************* * * * * * FFFFF RRRR EEEE EEE U U EEEE N N CCC Y Y * * F R R E E E U U E NN N C Y Y * * FFF RRRR EEEE E E U U EEEE N N N C Y * * F R R E E EE U U E N NN C Y * * F R R EEEE EE E 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) * * * ******************************************************************************* * * * 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 * ******************************************************************************* ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 FE 55.934900 2 FE 55.934900 3 FE 55.934900 4 FE 55.934900 5 AL 26.981530 6 AL 26.981530 7 AL 26.981530 8 AL 26.981530 9 AL 26.981530 10 AL 26.981530 11 AL 26.981530 12 AL 26.981530 13 SI 27.976930 14 SI 27.976930 15 SI 27.976930 16 SI 27.976930 17 SI 27.976930 18 SI 27.976930 19 SI 27.976930 20 SI 27.976930 21 SI 27.976930 22 SI 27.976930 23 O 15.994910 24 O 15.994910 25 O 15.994910 26 O 15.994910 27 O 15.994910 28 O 15.994910 29 O 15.994910 30 O 15.994910 31 O 15.994910 32 O 15.994910 33 O 15.994910 34 O 15.994910 35 O 15.994910 36 O 15.994910 37 O 15.994910 38 O 15.994910 39 O 15.994910 40 O 15.994910 41 O 15.994910 42 O 15.994910 43 O 15.994910 44 O 15.994910 45 O 15.994910 46 O 15.994910 47 O 15.994910 48 O 15.994910 49 O 15.994910 50 O 15.994910 51 O 15.994910 52 O 15.994910 53 O 15.994910 54 O 15.994910 55 O 15.994910 56 O 15.994910 57 O 15.994910 58 O 15.994910 STEP SIZE 0.0030 USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT NUMERICAL GRADIENT COMPUTED WITH DIFFERENT QUOTIENT FORMULA NUMBER OF IRREDUCIBLE ATOMS 12 NUMBER OF SCF+GRADIENT CALCULATIONS 37 ATOM SYMOP ORDER 1 2 2 5 2 2 9 2 2 13 4 2 15 2 2 19 2 2 23 1 1 31 1 1 39 1 1 47 2 2 51 2 2 55 2 2 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 15 15 14 NO.OF VECTORS CREATED 6999 STARS 1019 RMAX 209.02652 BOHR CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 DIMENSIONS P(G)= 2470752 F(G)= 399664 P(G),F(G) (IRR) 172555 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.70 TCPU 0.34 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1.09 TCPU 0.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1.15 TCPU 0.64 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 6609672 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 26 FE 24.0000 2.0000 0.78000000 5 13 AL 12.0000 1.0000 1.13333333 13 14 SI 12.0000 2.0000 0.78500000 23 8 O 9.0000 -1.0000 1.07000000 SIZE OF GRID= 196833 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKEGRID TELAPSE 43.49 TCPU 33.71 BECKE WEIGHT FUNCTION RADSAFE = 2.00 TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14 RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R) ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT): 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5) 5( 12[ 350]9999.0) ******************************************************************************* Fe-Cordierite: 4 Fe(2+) in primitive cell, total spin =16 (high-spin state) CRYSTAL - SCF - TYPE OF CALCULATION : UNRESTRICTED OPEN SHELL ******************************************************************************* CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 INFORMATION FROM INTEGRAL EVALUATION RESTART FROM A PREVIOUS DENSITY MATRIX - DEP ACTIVE NUMBER OF COUPLE SETS (NEW, OLD, FOUND): 6082 6081 6081 NUMBER OF IRREDUCIBLE G VECTORS : 11466 11466 11462 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 82.34 TCPU 65.02 CHARGE NORMALIZATION FACTOR 1.00000004 SUMMED SPIN DENSITY 16.00009065 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 83.33 TCPU 65.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 706.13 TCPU 572.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 726.06 TCPU 587.83 NUMERICALLY INTEGRATED DENSITY 326.0000107467 309.9999228971 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 908.43 TCPU 736.51 CYC 0 ETOT(AU) -1.260077623010E+04 DETOT -1.26E+04 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1763.26 TCPU 1441.84 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.0000000E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1835.16 TCPU 1499.63 CHARGE NORMALIZATION FACTOR 1.00000000 SUMMED SPIN DENSITY 16.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1836.17 TCPU 1500.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 2458.30 TCPU 2008.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2477.03 TCPU 2024.25 NUMERICALLY INTEGRATED DENSITY 325.9999654231 309.9999682240 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2652.46 TCPU 2171.28 CYC 1 ETOT(AU) -1.260077596159E+04 DETOT 2.69E-04 tst 0.00E+00 PX 4.06E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2898.14 TCPU 2371.51 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.0000000E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2967.76 TCPU 2429.59 CHARGE NORMALIZATION FACTOR 1.00000000 SUMMED SPIN DENSITY 16.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2968.64 TCPU 2430.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 3596.38 TCPU 2941.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3614.65 TCPU 2957.00 NUMERICALLY INTEGRATED DENSITY 325.9999654225 309.9999682234 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3787.12 TCPU 3102.34 CYC 2 ETOT(AU) -1.260077596335E+04 DETOT -1.77E-06 tst 5.37E-10 PX 1.34E-03 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 8.294671175641E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4037.77 TCPU 3302.33 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.0000000E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4106.76 TCPU 3360.98 CHARGE NORMALIZATION FACTOR 1.00000000 SUMMED SPIN DENSITY 16.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4107.70 TCPU 3361.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 4734.25 TCPU 3870.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4753.98 TCPU 3885.83 NUMERICALLY INTEGRATED DENSITY 325.9999654216 309.9999682228 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4941.24 TCPU 4038.02 CYC 3 ETOT(AU) -1.260077596487E+04 DETOT -1.52E-06 tst 4.69E-09 PX 4.13E-03 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 8.871460064837E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5244.62 TCPU 4286.42 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.0000000E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5318.75 TCPU 4347.16 CHARGE NORMALIZATION FACTOR 1.00000000 SUMMED SPIN DENSITY 16.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5319.63 TCPU 4348.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 5949.33 TCPU 4864.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5968.11 TCPU 4880.45 NUMERICALLY INTEGRATED DENSITY 325.9999654213 309.9999682221 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6160.37 TCPU 5033.15 CYC 4 ETOT(AU) -1.260077596466E+04 DETOT 2.09E-07 tst 1.03E-09 PX 8.29E-04 MODIFIED BROYDEN: MIX%= 50 W0= 1.000000000000E-04 W= 5.189535838252E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6419.83 TCPU 5249.24 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.0000000E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6495.07 TCPU 5307.93 CHARGE NORMALIZATION FACTOR 1.00000000 SUMMED SPIN DENSITY 16.00000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6495.95 TCPU 5308.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLX TELAPSE 7121.17 TCPU 5825.41 ::: PSEUDO TOTAL ENERGY -1.1880288479857E+04 ::: VIRIAL COEFFICIENT 1.0279687671314E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7138.08 TCPU 5840.93 NUMERICALLY INTEGRATED DENSITY 325.9999654214 309.9999682225 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7327.94 TCPU 5995.28 CYC 5 ETOT(AU) -1.260077596463E+04 DETOT 3.12E-08 tst 9.81E-10 PX 8.29E-04 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -1.2600775964630E+04 CYCLES 5 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.20000+(BECKE EXCH)*0.80000+LYP CORR TOTAL ENERGY(DFT)(AU)( 5) -1.2600775964630E+04 DE 3.1E-08 tester 9.8E-10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 7327.95 TCPU 5995.29 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 7921.90 TCPU 6481.32 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 26438688 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 2651400 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 11846.96 TCPU 10264.62 CARTESIAN FORCES (ANALYTICAL) ATOM X Y Z 1 26 2.202427399345E-06 4.163336342344E-14 -2.375877272698E-14 2 26 -2.202427368037E-06 5.218048215738E-14 -1.576516694968E-14 3 26 -2.202427348941E-06 2.486899575160E-14 1.110223024625E-14 4 26 2.202427367370E-06 6.017408793468E-14 2.148281552650E-14 5 13 1.998401444325E-14 -3.042011087473E-14 -3.308841722061E-05 6 13 -1.554312234475E-14 7.882583474839E-15 3.308841718486E-05 7 13 2.264854970235E-14 -1.842970220878E-14 3.308841719729E-05 8 13 -8.160139230995E-15 9.880984919164E-15 -3.308841718686E-05 9 13 -1.788173420492E-05 -9.525331687854E-06 -2.582554803492E-15 10 13 1.788173419603E-05 9.525331687854E-06 -2.270258653339E-15 11 13 -1.788173419648E-05 9.525331705618E-06 -1.601720905691E-15 12 13 1.788173419914E-05 -9.525331709170E-06 -2.073103907246E-15 13 14 -1.805500193797E-14 1.817990202824E-14 -9.992007221626E-15 14 14 -9.478529072737E-15 1.867950238932E-14 -7.771561172376E-16 15 14 -9.442625259481E-06 7.862175253948E-06 -5.922411833151E-16 16 14 9.442625266587E-06 -7.862175263718E-06 -2.434559254856E-15 17 14 -9.442625255929E-06 -7.862175270379E-06 6.644434737531E-15 18 14 9.442625252376E-06 7.862175271711E-06 1.031206327290E-14 19 14 1.805803581689E-05 8.068366010860E-07 -1.779666565381E-14 20 14 -1.805803582400E-05 -8.068366081915E-07 -7.897964615456E-15 21 14 1.805803579558E-05 -8.068366401659E-07 -4.846587618977E-16 22 14 -1.805803579025E-05 8.068366241787E-07 -2.987056324780E-15 23 8 1.123047754348E-05 1.565391154390E-05 9.928072223053E-06 24 8 -1.123047754703E-05 -1.565391156721E-05 9.928072208121E-06 25 8 1.123047754348E-05 -1.565391155345E-05 -9.928072187970E-06 26 8 -1.123047751062E-05 1.565391155345E-05 -9.928072213672E-06 27 8 -1.123047753637E-05 -1.565391157410E-05 -9.928072221888E-06 28 8 1.123047750973E-05 1.565391156677E-05 -9.928072225857E-06 29 8 -1.123047751062E-05 1.565391155744E-05 9.928072216669E-06 30 8 1.123047754170E-05 -1.565391155811E-05 9.928072184862E-06 31 8 5.645356124628E-06 -7.481273412324E-06 4.326418213019E-06 32 8 -5.645356116635E-06 7.481273422982E-06 4.326418219236E-06 33 8 5.645356087824E-06 7.481273410548E-06 -4.326418238332E-06 34 8 -5.645356123574E-06 -7.481273406995E-06 -4.326418227230E-06 35 8 -5.645356102202E-06 7.481273422982E-06 -4.326418235223E-06 36 8 5.645356113193E-06 -7.481273412324E-06 -4.326418227230E-06 37 8 -5.645356120354E-06 -7.481273382126E-06 4.326418240552E-06 38 8 5.645356096262E-06 7.481273391008E-06 4.326418254319E-06 39 8 -5.764883725945E-06 -1.133990416502E-05 8.235679368918E-06 40 8 5.764883732162E-06 1.133990414948E-05 8.235679391233E-06 41 8 -5.764883733939E-06 1.133990412994E-05 -8.235679398561E-06 42 8 5.764883714399E-06 -1.133990415836E-05 -8.235679386903E-06 43 8 5.764883747261E-06 1.133990414592E-05 -8.235679379465E-06 44 8 -5.764883733050E-06 -1.133990417168E-05 -8.235679358370E-06 45 8 5.764883696635E-06 -1.133990413349E-05 8.235679416213E-06 46 8 -5.764883714399E-06 1.133990410018E-05 8.235679425650E-06 47 8 -1.951215985230E-06 -1.123432067196E-05 8.932275113556E-16 48 8 1.951215981677E-06 1.123432067018E-05 2.865882225231E-15 49 8 -1.951216001217E-06 1.123432066485E-05 1.624054638312E-16 50 8 1.951215999441E-06 -1.123432067018E-05 -1.160990039234E-16 51 8 2.447565491082E-05 1.165646530410E-05 -8.785184902342E-16 52 8 -2.447565490904E-05 -1.165646532630E-05 -1.061625268991E-15 53 8 2.447565490016E-05 -1.165646532009E-05 -3.419780052045E-15 54 8 -2.447565490371E-05 1.165646530854E-05 -3.305116153070E-16 55 8 -2.653562745358E-05 7.537686181891E-06 4.044610134910E-16 56 8 2.653562744115E-05 -7.537686173009E-06 -4.824712552045E-16 57 8 -2.653562745358E-05 -7.537686172121E-06 1.542818594381E-15 58 8 2.653562745536E-05 7.537686167680E-06 1.585945053272E-15 RESULTANT FORCE -5.051514762044E-15 1.254552017826E-14 -4.474160164537E-15 SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 4.4048547E-06 2 -6.6176834E-05 3 -3.5763468E-05 4 -1.9050663E-05 5 -1.8885251E-05 6 1.5724351E-05 7 3.6116072E-05 8 1.6136732E-06 9 3.1764587E-05 10 4.4275948E-05 11 2.8080829E-05 12 1.5967478E-05 13 -2.1160237E-05 14 1.2236959E-05 15 -1.6305553E-05 16 -3.2074092E-05 17 2.3294019E-05 18 -3.9024320E-06 19 -2.2468641E-05 20 4.8951310E-05 21 2.3312931E-05 22 -5.3071255E-05 23 1.5075372E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 11919.38 TCPU 10331.27 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH (DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT) DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS ATOM STEP ENERGY (AU) N.CYC DE SYM CENTRAL POINT -1.260077596463E+04 5 0.0000E+00 8 1 FE DX 1 * 5.6692E-03 -1.260077596154E+04 4 3.0854E-06 2 1 FE DY 1 * 5.6692E-03 -1.260077596171E+04 4 2.9233E-06 1 1 FE DZ 1 * 5.6692E-03 -1.260077596274E+04 4 1.8941E-06 1 5 AL DX 1 * 5.6692E-03 -1.260077595871E+04 4 5.9219E-06 1 5 AL DY 1 * 5.6692E-03 -1.260077595779E+04 4 6.8412E-06 1 5 AL DZ 1 * 5.6692E-03 -1.260077595832E+04 4 6.3071E-06 2 9 AL DX 1 * 5.6692E-03 -1.260077595758E+04 4 7.0476E-06 2 9 AL DY 1 * 5.6692E-03 -1.260077595804E+04 4 6.5951E-06 2 9 AL DZ 1 * 5.6692E-03 -1.260077595984E+04 4 4.7881E-06 1 13 SI DX 1 * 5.6692E-03 -1.260077595476E+04 5 9.8663E-06 2 13 SI DY 1 * 5.6692E-03 -1.260077595740E+04 5 7.2315E-06 2 13 SI DZ 1 * 5.6692E-03 -1.260077595623E+04 5 8.3956E-06 2 15 SI DX 1 * 5.6692E-03 -1.260077595467E+04 4 9.9607E-06 2 15 SI DY 1 * 5.6692E-03 -1.260077595386E+04 4 1.0772E-05 2 15 SI DZ 1 * 5.6692E-03 -1.260077595629E+04 4 8.3363E-06 1 19 SI DX 1 * 5.6692E-03 -1.260077595221E+04 4 1.2418E-05 2 19 SI DY 1 * 5.6692E-03 -1.260077595571E+04 4 8.9154E-06 2 19 SI DZ 1 * 5.6692E-03 -1.260077595636E+04 4 8.2726E-06 1 23 O DX 1 * 5.6692E-03 -1.260077596163E+04 4 3.0003E-06 1 23 O DY 1 * 5.6692E-03 -1.260077596112E+04 4 3.5150E-06 1 23 O DZ 1 * 5.6692E-03 -1.260077595915E+04 4 5.4754E-06 1 31 O DX 1 * 5.6692E-03 -1.260077596127E+04 4 3.3600E-06 1 31 O DY 1 * 5.6692E-03 -1.260077596022E+04 4 4.4054E-06 1 31 O DZ 1 * 5.6692E-03 -1.260077595861E+04 4 6.0163E-06 1 39 O DX 1 * 5.6692E-03 -1.260077596053E+04 4 4.1041E-06 1 39 O DY 1 * 5.6692E-03 -1.260077596074E+04 4 3.8885E-06 1 39 O DZ 1 * 5.6692E-03 -1.260077595890E+04 4 5.7269E-06 1 47 O DX 1 * 5.6692E-03 -1.260077595426E+04 4 1.0367E-05 2 47 O DY 1 * 5.6692E-03 -1.260077596282E+04 4 1.8089E-06 2 47 O DZ 1 * 5.6692E-03 -1.260077596256E+04 4 2.0681E-06 1 51 O DX 1 * 5.6692E-03 -1.260077595880E+04 4 5.8254E-06 2 51 O DY 1 * 5.6692E-03 -1.260077595854E+04 4 6.0936E-06 2 51 O DZ 1 * 5.6692E-03 -1.260077596261E+04 4 2.0244E-06 1 55 O DX 1 * 5.6692E-03 -1.260077596208E+04 4 2.5496E-06 2 55 O DY 1 * 5.6692E-03 -1.260077595432E+04 4 1.0315E-05 2 55 O DZ 1 * 5.6692E-03 -1.260077596241E+04 4 2.2232E-06 1 GCALCO - MAX INDICES DIRECT LATTICE VECTOR 15 15 14 NO.OF VECTORS CREATED 6999 STARS 1019 RMAX 209.02652 BOHR CAPPA: IS1= 4 IS2= 4 IS3= 4K POINTS MONKHORST NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 CAPPA1: ISJ1= 4 ISJ2= 4 ISJ3= 4K POINTS GILAT NET 21 SYMMOPS K SPACE 8 SYMMOPS G SPACE 8 DIMENSIONS P(G)= 2470752 F(G)= 399664 P(G),F(G) (IRR) 172555 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1736818.52 TCPU 1729000.94 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1736818.84 TCPU 1729001.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1736818.90 TCPU 1729001.24 +++ 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; C2' | 3; C2'' | 4; I | 5; SGH | 6; SGV | 7; SGV' | 8; IRREP/CLA E C2 C2' C2'' I SGH SGV SGV' -------------------------------------------------------- AG | 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 B1G | 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 B2G | 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B3G | 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 AU | 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 B1U | 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B2U | 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 B3U | 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 AG -(1, 23); B1G-(1, 25); B2G-(1, 19); B3G-(1, 20); AU -(1, 17); B1U-(1, 19); B2U-(1, 25); B3U-(1, 26); HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE, RESPECTIVELY, FOR IR AND RAMAN; 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- 1 -0.1094E-08 -7.2578 -0.2176 (B3U) A ( 0.00) I 2- 2 -0.6461E-09 -5.5787 -0.1672 (B2U) A ( 0.00) I 3- 3 -0.6248E-09 -5.4859 -0.1645 (B1U) A ( 0.00) I 4- 4 0.1032E-06 70.4923 2.1133 (AG ) I ( 0.00) A 5- 5 0.2230E-06 103.6443 3.1072 (B3G) I ( 0.00) A 6- 6 0.2304E-06 105.3429 3.1581 (B2G) I ( 0.00) A 7- 7 0.2898E-06 118.1593 3.5423 (B3G) I ( 0.00) A 8- 8 0.2920E-06 118.6015 3.5556 (B1U) A ( 0.00) I 9- 9 0.3127E-06 122.7388 3.6796 (AU ) I ( 0.00) I 10- 10 0.3677E-06 133.0892 3.9899 (B1G) I ( 0.00) A 11- 11 0.3720E-06 133.8530 4.0128 (B3G) I ( 0.00) A 12- 12 0.3814E-06 135.5509 4.0637 (B2G) I ( 0.00) A 13- 13 0.3841E-06 136.0226 4.0779 (B3U) A ( 0.00) I 14- 14 0.4305E-06 144.0073 4.3172 (B3U) A ( 0.00) I 15- 15 0.4328E-06 144.3834 4.3285 (B1G) I ( 0.00) A 16- 16 0.4864E-06 153.0618 4.5887 (B1U) A ( 0.00) I 17- 17 0.4906E-06 153.7312 4.6087 (B2G) I ( 0.00) A 18- 18 0.5195E-06 158.1825 4.7422 (B3G) I ( 0.00) A 19- 19 0.5483E-06 162.5180 4.8722 (B3G) I ( 0.00) A 20- 20 0.5673E-06 165.3010 4.9556 (B2U) A ( 0.00) I 21- 21 0.5700E-06 165.7035 4.9677 (B3U) A ( 0.00) I 22- 22 0.5766E-06 166.6530 4.9961 (AG ) I ( 0.00) A 23- 23 0.6101E-06 171.4278 5.1393 (B2U) A ( 0.00) I 24- 24 0.6151E-06 172.1242 5.1602 (B3U) A ( 0.00) I 25- 25 0.6167E-06 172.3543 5.1671 (B1G) I ( 0.00) A 26- 26 0.7223E-06 186.5308 5.5921 (B2U) A ( 0.00) I 27- 27 0.7397E-06 188.7611 5.6589 (B1U) A ( 0.00) I 28- 28 0.7878E-06 194.7977 5.8399 (AU ) I ( 0.00) I 29- 29 0.7948E-06 195.6692 5.8660 (B1U) A ( 0.00) I 30- 30 0.8438E-06 201.6106 6.0441 (B2G) I ( 0.00) A 31- 31 0.8507E-06 202.4235 6.0685 (B3U) A ( 0.00) I 32- 32 0.8848E-06 206.4417 6.1890 (B3G) I ( 0.00) A 33- 33 0.9032E-06 208.5857 6.2532 (B2G) I ( 0.00) A 34- 34 0.9330E-06 211.9944 6.3554 (B1G) I ( 0.00) A 35- 35 0.9467E-06 213.5509 6.4021 (AU ) I ( 0.00) I 36- 36 0.9503E-06 213.9480 6.4140 (B2G) I ( 0.00) A 37- 37 0.9707E-06 216.2314 6.4825 (B1U) A ( 0.00) I 38- 38 0.1064E-05 226.3372 6.7854 (B1G) I ( 0.00) A 39- 39 0.1091E-05 229.2872 6.8739 (AG ) I ( 0.00) A 40- 40 0.1124E-05 232.6488 6.9746 (AU ) I ( 0.00) I 41- 41 0.1145E-05 234.8967 7.0420 (B1U) A ( 0.00) I 42- 42 0.1188E-05 239.2380 7.1722 (B3G) I ( 0.00) A 43- 43 0.1264E-05 246.7710 7.3980 (AU ) I ( 0.00) I 44- 44 0.1280E-05 248.3205 7.4445 (B3G) I ( 0.00) A 45- 45 0.1359E-05 255.8635 7.6706 (B1U) A ( 0.00) I 46- 46 0.1384E-05 258.1838 7.7402 (B2G) I ( 0.00) A 47- 47 0.1385E-05 258.3214 7.7443 (B1G) I ( 0.00) A 48- 48 0.1395E-05 259.1907 7.7703 (B2U) A ( 0.00) I 49- 49 0.1468E-05 265.9237 7.9722 (AG ) I ( 0.00) A 50- 50 0.1520E-05 270.5700 8.1115 (AU ) I ( 0.00) I 51- 51 0.1523E-05 270.8399 8.1196 (B3U) A ( 0.00) I 52- 52 0.1568E-05 274.8147 8.2387 (B2U) A ( 0.00) I 53- 53 0.1602E-05 277.7820 8.3277 (B3G) I ( 0.00) A 54- 54 0.1761E-05 291.2635 8.7319 (B3U) A ( 0.00) I 55- 55 0.1769E-05 291.9101 8.7512 (B1G) I ( 0.00) A 56- 56 0.1820E-05 296.0870 8.8765 (AG ) I ( 0.00) A 57- 57 0.1845E-05 298.0790 8.9362 (B2G) I ( 0.00) A 58- 58 0.1846E-05 298.2172 8.9403 (B1G) I ( 0.00) A 59- 59 0.1857E-05 299.1024 8.9669 (AU ) I ( 0.00) I 60- 60 0.1911E-05 303.4037 9.0958 (B2U) A ( 0.00) I 61- 61 0.1950E-05 306.5112 9.1890 (AG ) I ( 0.00) A 62- 62 0.2037E-05 313.2403 9.3907 (B1G) I ( 0.00) A 63- 63 0.2078E-05 316.3823 9.4849 (B2U) A ( 0.00) I 64- 64 0.2092E-05 317.4798 9.5178 (B3G) I ( 0.00) A 65- 65 0.2267E-05 330.4602 9.9069 (B2G) I ( 0.00) A 66- 66 0.2276E-05 331.1200 9.9267 (B1U) A ( 0.00) I 67- 67 0.2342E-05 335.8797 10.0694 (AG ) I ( 0.00) A 68- 68 0.2382E-05 338.7122 10.1543 (B3G) I ( 0.00) A 69- 69 0.2423E-05 341.6278 10.2417 (B3U) A ( 0.00) I 70- 70 0.2455E-05 343.9053 10.3100 (AG ) I ( 0.00) A 71- 71 0.2474E-05 345.2044 10.3490 (B2U) A ( 0.00) I 72- 72 0.2484E-05 345.8928 10.3696 (B2G) I ( 0.00) A 73- 73 0.2569E-05 351.7664 10.5457 (B1G) I ( 0.00) A 74- 74 0.2661E-05 358.0155 10.7330 (B3U) A ( 0.00) I 75- 75 0.2938E-05 376.2070 11.2784 (AU ) I ( 0.00) I 76- 76 0.2951E-05 377.0055 11.3023 (B2U) A ( 0.00) I 77- 77 0.2953E-05 377.1484 11.3066 (B3U) A ( 0.00) I 78- 78 0.2978E-05 378.7692 11.3552 (B1U) A ( 0.00) I 79- 79 0.3018E-05 381.2955 11.4310 (AG ) I ( 0.00) A 80- 80 0.3376E-05 403.2462 12.0890 (B2G) I ( 0.00) A 81- 81 0.3467E-05 408.6723 12.2517 (B2U) A ( 0.00) I 82- 82 0.3620E-05 417.5955 12.5192 (B2U) A ( 0.00) I 83- 83 0.3782E-05 426.7957 12.7950 (B1G) I ( 0.00) A 84- 84 0.3802E-05 427.9522 12.8297 (B3U) A ( 0.00) I 85- 85 0.3950E-05 436.2161 13.0774 (B3U) A ( 0.00) I 86- 86 0.3957E-05 436.5616 13.0878 (AG ) I ( 0.00) A 87- 87 0.4423E-05 461.5804 13.8378 (AU ) I ( 0.00) I 88- 88 0.4445E-05 462.7091 13.8717 (B2U) A ( 0.00) I 89- 89 0.4470E-05 464.0440 13.9117 (B1G) I ( 0.00) A 90- 90 0.4653E-05 473.4070 14.1924 (B3G) I ( 0.00) A 91- 91 0.4713E-05 476.4626 14.2840 (B2G) I ( 0.00) A 92- 92 0.4780E-05 479.8656 14.3860 (AU ) I ( 0.00) I 93- 93 0.4958E-05 488.7125 14.6512 (B3G) I ( 0.00) A 94- 94 0.4985E-05 490.0286 14.6907 (B1U) A ( 0.00) I 95- 95 0.5019E-05 491.6714 14.7399 (B3U) A ( 0.00) I 96- 96 0.5072E-05 494.2937 14.8186 (AG ) I ( 0.00) A 97- 97 0.5155E-05 498.3314 14.9396 (B1G) I ( 0.00) A 98- 98 0.5211E-05 501.0119 15.0200 (B1U) A ( 0.00) I 99- 99 0.5233E-05 502.0545 15.0512 (B3G) I ( 0.00) A 100- 100 0.5327E-05 506.5659 15.1865 (B1U) A ( 0.00) I 101- 101 0.5361E-05 508.1876 15.2351 (B3U) A ( 0.00) I 102- 102 0.5464E-05 513.0459 15.3807 (B2G) I ( 0.00) A 103- 103 0.6011E-05 538.0712 16.1310 (B2U) A ( 0.00) I 104- 104 0.6378E-05 554.2582 16.6162 (AU ) I ( 0.00) I 105- 105 0.6603E-05 563.9712 16.9074 (B1G) I ( 0.00) A 106- 106 0.6669E-05 566.7789 16.9916 (AG ) I ( 0.00) A 107- 107 0.6804E-05 572.4861 17.1627 (B2U) A ( 0.00) I 108- 108 0.7025E-05 581.7146 17.4394 (B1G) I ( 0.00) A 109- 109 0.7050E-05 582.7550 17.4706 (B3U) A ( 0.00) I 110- 110 0.7114E-05 585.3647 17.5488 (AU ) I ( 0.00) I 111- 111 0.7150E-05 586.8646 17.5938 (B1U) A ( 0.00) I 112- 112 0.7383E-05 596.3557 17.8783 (B3U) A ( 0.00) I 113- 113 0.7499E-05 601.0271 18.0183 (B1G) I ( 0.00) A 114- 114 0.7557E-05 603.3458 18.0879 (AG ) I ( 0.00) A 115- 115 0.7657E-05 607.2965 18.2063 (B1U) A ( 0.00) I 116- 116 0.7859E-05 615.2574 18.4450 (B3G) I ( 0.00) A 117- 117 0.8292E-05 632.0105 18.9472 (AU ) I ( 0.00) I 118- 118 0.8324E-05 633.2301 18.9838 (AG ) I ( 0.00) A 119- 119 0.9218E-05 666.3637 19.9771 (B3G) I ( 0.00) A 120- 120 0.9264E-05 668.0074 20.0264 (B3U) A ( 0.00) I 121- 121 0.9460E-05 675.0406 20.2372 (AG ) I ( 0.00) A 122- 122 0.9712E-05 683.9874 20.5054 (B2G) I ( 0.00) A 123- 123 0.9981E-05 693.3792 20.7870 (B2U) A ( 0.00) I 124- 124 0.1017E-04 699.9955 20.9853 (B1G) I ( 0.00) A 125- 125 0.1023E-04 701.9296 21.0433 (AU ) I ( 0.00) I 126- 126 0.1031E-04 704.8068 21.1296 (B1U) A ( 0.00) I 127- 127 0.1042E-04 708.4184 21.2378 (B2U) A ( 0.00) I 128- 128 0.1061E-04 714.8734 21.4314 (AG ) I ( 0.00) A 129- 129 0.1114E-04 732.6340 21.9638 (B1G) I ( 0.00) A 130- 130 0.1149E-04 743.9264 22.3024 (B3G) I ( 0.00) A 131- 131 0.1150E-04 744.1759 22.3098 (AG ) I ( 0.00) A 132- 132 0.1171E-04 751.1454 22.5188 (B2G) I ( 0.00) A 133- 133 0.1185E-04 755.4451 22.6477 (B3U) A ( 0.00) I 134- 134 0.1188E-04 756.3146 22.6737 (B1G) I ( 0.00) A 135- 135 0.1212E-04 764.0901 22.9068 (B2U) A ( 0.00) I 136- 136 0.1226E-04 768.5541 23.0407 (B3U) A ( 0.00) I 137- 137 0.1370E-04 812.2119 24.3495 (B2G) I ( 0.00) A 138- 138 0.1513E-04 853.7652 25.5952 (B2U) A ( 0.00) I 139- 139 0.1693E-04 903.1641 27.0762 (B3G) I ( 0.00) A 140- 140 0.1712E-04 908.1529 27.2257 (B2G) I ( 0.00) A 141- 141 0.1724E-04 911.2973 27.3200 (B1U) A ( 0.00) I 142- 142 0.1727E-04 912.1763 27.3464 (AU ) I ( 0.00) I 143- 143 0.1799E-04 930.9990 27.9106 (B3U) A ( 0.00) I 144- 144 0.1813E-04 934.5829 28.0181 (B3G) I ( 0.00) A 145- 145 0.1827E-04 938.1959 28.1264 (AG ) I ( 0.00) A 146- 146 0.1916E-04 960.5788 28.7974 (B1U) A ( 0.00) I 147- 147 0.1964E-04 972.7567 29.1625 (B3G) I ( 0.00) A 148- 148 0.1967E-04 973.4032 29.1819 (B2U) A ( 0.00) I 149- 149 0.1984E-04 977.6823 29.3102 (B1G) I ( 0.00) A 150- 150 0.2006E-04 982.9113 29.4669 (B3U) A ( 0.00) I 151- 151 0.2008E-04 983.3954 29.4815 (B2G) I ( 0.00) A 152- 152 0.2018E-04 985.9941 29.5594 (B1G) I ( 0.00) A 153- 153 0.2039E-04 990.9444 29.7078 (B2U) A ( 0.00) I 154- 154 0.2050E-04 993.7037 29.7905 (AG ) I ( 0.00) A 155- 155 0.2056E-04 995.1686 29.8344 (AU ) I ( 0.00) I 156- 156 0.2123E-04 1011.1509 30.3135 (B1U) A ( 0.00) I 157- 157 0.2145E-04 1016.3645 30.4698 (B3U) A ( 0.00) I 158- 158 0.2165E-04 1021.2647 30.6167 (B2G) I ( 0.00) A 159- 159 0.2252E-04 1041.4230 31.2211 (B1G) I ( 0.00) A 160- 160 0.2295E-04 1051.5309 31.5241 (B2U) A ( 0.00) I 161- 161 0.2342E-04 1062.1635 31.8429 (AU ) I ( 0.00) I 162- 162 0.2344E-04 1062.6691 31.8580 (AG ) I ( 0.00) A 163- 163 0.2612E-04 1121.7156 33.6282 (B1G) I ( 0.00) A 164- 164 0.2619E-04 1123.2211 33.6733 (AG ) I ( 0.00) A 165- 165 0.2714E-04 1143.2858 34.2748 (B3U) A ( 0.00) I 166- 166 0.2759E-04 1152.9195 34.5637 (B2U) A ( 0.00) I 167- 167 0.2821E-04 1165.7302 34.9477 (B3U) A ( 0.00) I 168- 168 0.2836E-04 1168.8129 35.0401 (B2U) A ( 0.00) I 169- 169 0.2846E-04 1170.7659 35.0987 (B1G) I ( 0.00) A 170- 170 0.2878E-04 1177.4864 35.3002 (AG ) I ( 0.00) A 171- 171 0.2898E-04 1181.4463 35.4189 (B3U) A ( 0.00) I 172- 172 0.2922E-04 1186.3871 35.5670 (B2U) A ( 0.00) I 173- 173 0.2978E-04 1197.6631 35.9050 (AG ) I ( 0.00) A 174- 174 0.3005E-04 1203.0469 36.0664 (B1G) I ( 0.00) A HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH VIBRATIONAL ANALYSIS: 1) EACH PAIR OF BONDED ATOMS (I.E. WITHIN THEIR VAN DER WAALS DISTANCE) A AND B IS EXAMINED TO SEE IF THERE IS A LARGE RELATIVE MOTION BETWEEN THEM. 2) IF SO, THE AB MOTION IS DECOMPOSED IN THREE COMPONENTS: ALONG A-B(LONG), ON THE PLANE CONTAING A THIRD ATOM C (ANG) AND OUT OF THE PLANE (OUT). LONG+ANG+OUT=1. 3) THE MODES ARE CLASSIFIED SO AS: LONG > 0.85 -> STRETCHING (S); ANG > 0.85 -> BENDING (B); OTHERWISE -> OTHER (O). TYPE (?) MEANS THE MODE IS LIKELY TO BE ROTATIONAL. THE POTENTIAL ENERGY CONTRIBUTION (PEC) IS IN KJ/MOL. HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH MODE FRQ(CM**-1) IRREP TYP A B LONG C ANG PEC 1 -7.2578 (B3U) 2 -5.5787 (B2U) 3 -5.4859 (B1U) 4 70.4923 (AG ) (?) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (?) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (?) 11 AL 53 O (0.0) 17 SI(1.0) 0.0 (?) 12 AL 54 O (0.0) 18 SI(1.0) 0.0 5 103.6443 (B3G) (B) 32 O 1 FE(0.2) 25 O (0.8) 0.0 (B) 34 O 1 FE(0.2) 23 O (0.8) 0.0 (B) 31 O 2 FE(0.2) 26 O (0.8) 0.0 (B) 33 O 2 FE(0.2) 24 O (0.8) 0.0 (B) 36 O 3 FE(0.2) 29 O (0.8) 0.0 (B) 38 O 3 FE(0.2) 27 O (0.8) 0.0 (B) 35 O 4 FE(0.2) 30 O (0.8) 0.0 (B) 37 O 4 FE(0.2) 28 O (0.8) 0.0 6 105.3429 (B2G) (B) 5 AL 1 FE(0.0) 6 AL(1.0) 0.0 (B) 6 AL 1 FE(0.0) 5 AL(1.0) 0.0 (B) 5 AL 2 FE(0.0) 6 AL(1.0) 0.0 (B) 6 AL 2 FE(0.0) 5 AL(1.0) 0.0 (B) 7 AL 3 FE(0.0) 8 AL(1.0) 0.0 (B) 8 AL 3 FE(0.0) 7 AL(1.0) 0.0 (B) 7 AL 4 FE(0.0) 8 AL(1.0) 0.0 (B) 8 AL 4 FE(0.0) 7 AL(1.0) 0.0 7 118.1593 (B3G) (B) 5 AL 1 FE(0.0) 25 O (1.0) 0.0 (B) 6 AL 1 FE(0.0) 23 O (1.0) 0.0 (B) 5 AL 2 FE(0.0) 26 O (1.0) 0.0 (B) 6 AL 2 FE(0.0) 24 O (1.0) 0.0 (B) 7 AL 3 FE(0.0) 29 O (1.0) 0.0 (B) 8 AL 3 FE(0.0) 27 O (1.0) 0.0 (B) 7 AL 4 FE(0.0) 30 O (1.0) 0.0 (B) 8 AL 4 FE(0.0) 28 O (1.0) 0.0 8 118.6015 (B1U) (O) 32 O 1 FE(0.0) 39 O (0.5) 0.0 (O) 34 O 1 FE(0.0) 41 O (0.5) 0.0 (O) 31 O 2 FE(0.0) 40 O (0.5) 0.0 (O) 33 O 2 FE(0.0) 42 O (0.5) 0.0 (O) 36 O 3 FE(0.0) 43 O (0.5) 0.0 (O) 38 O 3 FE(0.0) 45 O (0.5) 0.0 (O) 35 O 4 FE(0.0) 44 O (0.5) 0.0 (O) 37 O 4 FE(0.0) 46 O (0.5) 0.0 (O) 48 O 9 AL(0.0) 38 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 36 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 9 122.7388 (AU ) (O) 5 AL 1 FE(0.0) 25 O (0.6) 0.0 (O) 6 AL 1 FE(0.0) 23 O (0.6) 0.0 (O) 39 O 1 FE(0.0) 23 O (0.5) 0.0 (O) 41 O 1 FE(0.0) 25 O (0.5) 0.0 (O) 5 AL 2 FE(0.0) 26 O (0.6) 0.0 (O) 6 AL 2 FE(0.0) 24 O (0.6) 0.0 (O) 40 O 2 FE(0.0) 24 O (0.5) -0.1 (O) 42 O 2 FE(0.0) 26 O (0.5) 0.0 (O) 3 FE 7 AL(0.0) 29 O (0.6) 0.0 (O) 8 AL 3 FE(0.0) 27 O (0.6) 0.0 (O) 43 O 3 FE(0.0) 27 O (0.5) 0.0 (O) 45 O 3 FE(0.0) 29 O (0.5) 0.0 (O) 7 AL 4 FE(0.0) 30 O (0.6) 0.0 (O) 8 AL 4 FE(0.0) 28 O (0.6) 0.0 (O) 44 O 4 FE(0.0) 28 O (0.5) 0.0 (O) 46 O 4 FE(0.0) 30 O (0.5) 0.0 (O) 55 O 19 SI(0.0) 45 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 46 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 44 O (0.7) 0.0 10 133.0892 (B1G) (B) 55 O 15 SI(0.0) 51 O (1.0) 0.0 (B) 56 O 16 SI(0.0) 52 O (1.0) 0.0 (B) 57 O 17 SI(0.0) 53 O (1.0) 0.0 (B) 58 O 18 SI(0.0) 54 O (1.0) 0.0 11 133.8530 (B3G) (B) 23 O 1 FE(0.1) 32 O (0.9) 0.0 (B) 25 O 1 FE(0.1) 34 O (0.9) 0.0 (B) 24 O 2 FE(0.1) 31 O (0.9) 0.0 (B) 26 O 2 FE(0.1) 33 O (0.9) 0.0 (B) 27 O 3 FE(0.1) 36 O (0.9) 0.0 (B) 29 O 3 FE(0.1) 38 O (0.9) 0.0 (B) 28 O 4 FE(0.1) 35 O (0.9) 0.0 (B) 30 O 4 FE(0.1) 37 O (0.9) 0.0 12 135.5509 (B2G) (B) 39 O 1 FE(0.0) 34 O (0.9) 0.0 (B) 41 O 1 FE(0.0) 32 O (0.9) 0.0 (B) 40 O 2 FE(0.0) 33 O (0.9) 0.0 (B) 42 O 2 FE(0.0) 31 O (0.9) 0.0 (B) 43 O 3 FE(0.0) 38 O (0.9) 0.0 (B) 45 O 3 FE(0.0) 36 O (0.9) 0.0 (B) 44 O 4 FE(0.0) 37 O (0.9) 0.0 (B) 46 O 4 FE(0.0) 35 O (0.9) 0.0 (O) 33 O 9 AL(0.0) 48 O (0.8) 0.0 (O) 38 O 9 AL(0.0) 48 O (0.8) 0.0 (O) 51 O 9 AL(0.0) 38 O (0.7) 0.0 (O) 34 O 10 AL(0.0) 47 O (0.8) 0.0 (O) 37 O 10 AL(0.0) 47 O (0.8) 0.0 (O) 52 O 10 AL(0.0) 37 O (0.7) 0.0 (O) 31 O 11 AL(0.0) 50 O (0.8) 0.0 (O) 36 O 11 AL(0.0) 50 O (0.8) 0.0 (O) 53 O 11 AL(0.0) 36 O (0.7) 0.0 (O) 32 O 12 AL(0.0) 49 O (0.8) 0.0 (O) 35 O 12 AL(0.0) 49 O (0.8) 0.0 (O) 54 O 12 AL(0.0) 32 O (0.7) 0.0 (B) 25 O 15 SI(0.0) 30 O (0.9) 0.0 (B) 30 O 15 SI(0.0) 25 O (0.9) 0.0 (B) 26 O 16 SI(0.0) 29 O (0.9) 0.0 (B) 29 O 16 SI(0.0) 26 O (0.9) 0.0 (B) 23 O 17 SI(0.0) 28 O (0.9) 0.0 (B) 28 O 17 SI(0.0) 23 O (0.9) 0.0 (B) 24 O 18 SI(0.0) 27 O (0.9) 0.0 (B) 27 O 18 SI(0.0) 24 O (0.9) 0.0 13 136.0226 (B3U) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 10 AL 47 O (0.0) 19 SI(1.0) 0.0 (B) 50 O 11 AL(0.0) 53 O (1.0) 0.0 (B) 49 O 12 AL(0.0) 54 O (1.0) 0.0 14 144.0073 (B3U) (O) 1 FE 5 AL(0.0) 26 O (0.8) 0.0 (O) 1 FE 6 AL(0.0) 24 O (0.8) 0.0 (O) 23 O 1 FE(0.1) 32 O (0.6) 0.0 (O) 25 O 1 FE(0.1) 34 O (0.6) 0.0 (O) 39 O 1 FE(0.0) 23 O (0.6) 0.0 (O) 41 O 1 FE(0.0) 25 O (0.6) 0.0 (O) 2 FE 5 AL(0.0) 25 O (0.8) 0.0 (O) 2 FE 6 AL(0.0) 23 O (0.8) 0.0 (O) 24 O 2 FE(0.1) 31 O (0.6) 0.0 (O) 26 O 2 FE(0.1) 33 O (0.6) 0.0 (O) 40 O 2 FE(0.0) 24 O (0.6) -0.1 (O) 42 O 2 FE(0.0) 26 O (0.6) 0.0 (O) 3 FE 7 AL(0.0) 30 O (0.8) 0.0 (O) 3 FE 8 AL(0.0) 28 O (0.8) 0.0 (O) 27 O 3 FE(0.1) 36 O (0.6) 0.0 (O) 29 O 3 FE(0.1) 38 O (0.6) 0.0 (O) 43 O 3 FE(0.0) 27 O (0.6) 0.0 (O) 45 O 3 FE(0.0) 29 O (0.6) 0.0 (O) 4 FE 7 AL(0.0) 29 O (0.8) 0.0 (O) 4 FE 8 AL(0.0) 27 O (0.8) 0.0 (O) 28 O 4 FE(0.1) 35 O (0.6) 0.0 (O) 30 O 4 FE(0.1) 37 O (0.6) 0.0 (O) 44 O 4 FE(0.0) 28 O (0.6) 0.0 (O) 46 O 4 FE(0.0) 30 O (0.6) 0.0 15 144.3834 (B1G) (O) 1 FE 5 AL(0.0) 26 O (0.6) 0.0 (O) 1 FE 6 AL(0.0) 24 O (0.6) 0.0 (O) 2 FE 5 AL(0.0) 25 O (0.6) 0.0 (O) 2 FE 6 AL(0.0) 23 O (0.6) 0.0 (O) 3 FE 7 AL(0.0) 30 O (0.6) 0.0 (O) 3 FE 8 AL(0.0) 28 O (0.6) 0.0 (O) 4 FE 7 AL(0.0) 29 O (0.6) 0.0 (O) 4 FE 8 AL(0.0) 27 O (0.6) 0.0 16 153.0618 (B1U) (O) 1 FE 5 AL(0.0) 26 O (0.6) 0.0 (O) 1 FE 6 AL(0.0) 24 O (0.6) 0.0 (O) 1 FE 32 O (0.2) 12 AL(0.6) 0.0 (O) 1 FE 34 O (0.2) 10 AL(0.6) 0.0 (O) 2 FE 5 AL(0.0) 25 O (0.6) 0.0 (O) 2 FE 6 AL(0.0) 23 O (0.6) 0.0 (O) 2 FE 31 O (0.2) 11 AL(0.6) 0.0 (O) 2 FE 33 O (0.2) 9 AL(0.6) 0.0 (O) 3 FE 7 AL(0.0) 30 O (0.6) 0.0 (O) 3 FE 8 AL(0.0) 28 O (0.6) 0.0 (O) 3 FE 36 O (0.2) 11 AL(0.6) 0.0 (O) 3 FE 38 O (0.2) 9 AL(0.6) 0.0 (O) 4 FE 7 AL(0.0) 29 O (0.6) 0.0 (O) 4 FE 8 AL(0.0) 27 O (0.6) 0.0 (O) 4 FE 35 O (0.2) 12 AL(0.6) 0.0 (O) 4 FE 37 O (0.2) 10 AL(0.6) 0.0 17 153.7312 (B2G) (B) 32 O 1 FE(0.0) 39 O (0.9) 0.0 (B) 34 O 1 FE(0.0) 41 O (0.9) 0.0 (B) 31 O 2 FE(0.0) 40 O (0.9) 0.0 (B) 33 O 2 FE(0.0) 42 O (0.9) 0.0 (B) 36 O 3 FE(0.0) 43 O (0.9) 0.0 (B) 38 O 3 FE(0.0) 45 O (0.9) 0.0 (B) 35 O 4 FE(0.0) 44 O (0.9) 0.0 (B) 37 O 4 FE(0.0) 46 O (0.9) 0.0 (O) 33 O 9 AL(0.0) 38 O (0.8) 0.0 (O) 38 O 9 AL(0.0) 33 O (0.8) 0.0 (O) 34 O 10 AL(0.0) 37 O (0.8) 0.0 (O) 37 O 10 AL(0.0) 34 O (0.8) 0.0 (O) 31 O 11 AL(0.0) 36 O (0.8) 0.0 (O) 36 O 11 AL(0.0) 31 O (0.8) 0.0 (O) 32 O 12 AL(0.0) 35 O (0.8) 0.0 (O) 35 O 12 AL(0.0) 32 O (0.8) 0.0 (O) 31 O 13 SI(0.0) 34 O (0.8) 0.0 (O) 32 O 13 SI(0.0) 33 O (0.8) 0.0 (O) 33 O 13 SI(0.0) 32 O (0.8) 0.0 (O) 34 O 13 SI(0.0) 31 O (0.8) 0.0 (O) 35 O 14 SI(0.0) 38 O (0.8) 0.0 (O) 36 O 14 SI(0.0) 37 O (0.8) 0.0 (O) 37 O 14 SI(0.0) 36 O (0.8) 0.0 (O) 38 O 14 SI(0.0) 35 O (0.8) 0.0 18 158.1825 (B3G) (B) 39 O 1 FE(0.1) 23 O (0.9) 0.0 (B) 41 O 1 FE(0.1) 25 O (0.9) 0.0 (B) 40 O 2 FE(0.1) 24 O (0.9) -0.1 (B) 42 O 2 FE(0.1) 26 O (0.9) 0.0 (B) 43 O 3 FE(0.1) 27 O (0.9) 0.0 (B) 45 O 3 FE(0.1) 29 O (0.9) 0.0 (B) 44 O 4 FE(0.1) 28 O (0.9) 0.0 (B) 46 O 4 FE(0.1) 30 O (0.9) 0.0 19 162.5180 (B3G) (O) 23 O 1 FE(0.2) 32 O (0.7) 0.0 (O) 25 O 1 FE(0.2) 34 O (0.7) 0.0 (B) 32 O 1 FE(0.0) 39 O (0.9) 0.0 (B) 34 O 1 FE(0.0) 41 O (0.9) 0.0 (S) 39 O 1 FE(0.6) 23 O (0.4) 0.0 (S) 41 O 1 FE(0.6) 25 O (0.4) 0.0 (O) 24 O 2 FE(0.2) 31 O (0.7) 0.0 (O) 26 O 2 FE(0.2) 33 O (0.7) 0.0 (B) 31 O 2 FE(0.0) 40 O (0.9) 0.0 (B) 33 O 2 FE(0.0) 42 O (0.9) 0.0 (S) 40 O 2 FE(0.6) 24 O (0.4) 0.0 (S) 42 O 2 FE(0.6) 26 O (0.4) 0.0 (O) 27 O 3 FE(0.2) 36 O (0.7) 0.0 (O) 29 O 3 FE(0.2) 38 O (0.7) 0.0 (B) 36 O 3 FE(0.0) 43 O (0.9) 0.0 (B) 38 O 3 FE(0.0) 45 O (0.9) 0.0 (S) 43 O 3 FE(0.6) 27 O (0.4) 0.0 (S) 45 O 3 FE(0.6) 29 O (0.4) 0.0 (O) 28 O 4 FE(0.2) 35 O (0.7) 0.0 (O) 30 O 4 FE(0.2) 37 O (0.7) 0.0 (B) 35 O 4 FE(0.0) 44 O (0.9) 0.0 (B) 37 O 4 FE(0.0) 46 O (0.9) 0.0 (S) 44 O 4 FE(0.6) 28 O (0.4) 0.0 (S) 46 O 4 FE(0.6) 30 O (0.4) 0.0 (O) 55 O 19 SI(0.0) 45 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 46 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 44 O (0.7) 0.0 20 165.3010 (B2U) (B) 5 AL 1 FE(0.0) 6 AL(1.0) 0.0 (B) 6 AL 1 FE(0.0) 5 AL(1.0) 0.0 (B) 5 AL 2 FE(0.0) 6 AL(1.0) 0.0 (B) 6 AL 2 FE(0.0) 5 AL(1.0) 0.0 (B) 7 AL 3 FE(0.0) 8 AL(1.0) 0.0 (B) 8 AL 3 FE(0.0) 7 AL(1.0) 0.0 (B) 7 AL 4 FE(0.0) 8 AL(1.0) 0.0 (B) 8 AL 4 FE(0.0) 7 AL(1.0) 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AL(0.6) 0.0 (B) 8 AL 3 FE(0.4) 7 AL(0.6) 0.0 (B) 7 AL 4 FE(0.4) 8 AL(0.6) 0.0 (B) 8 AL 4 FE(0.4) 7 AL(0.6) 0.0 (O) 48 O 9 AL(0.0) 38 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 36 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 65 330.4602 (B2G) (B) 32 O 1 FE(0.5) 25 O (0.5) 0.0 (B) 34 O 1 FE(0.5) 23 O (0.5) 0.0 (B) 31 O 2 FE(0.5) 26 O (0.5) 0.0 (B) 33 O 2 FE(0.5) 24 O (0.5) 0.0 (B) 36 O 3 FE(0.5) 29 O (0.5) 0.0 (B) 38 O 3 FE(0.5) 27 O (0.5) 0.0 (B) 35 O 4 FE(0.5) 30 O (0.5) 0.0 (B) 37 O 4 FE(0.5) 28 O (0.5) 0.0 66 331.1200 (B1U) (O) 48 O 9 AL(0.0) 38 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 36 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 67 335.8797 (AG ) (B) 55 O 15 SI(0.0) 51 O (1.0) 0.0 (B) 56 O 16 SI(0.0) 52 O (1.0) 0.0 (B) 57 O 17 SI(0.0) 53 O (1.0) 0.0 (B) 58 O 18 SI(0.0) 54 O (1.0) 0.0 68 338.7122 (B3G) (S) 5 AL 1 FE(1.0) 0.0 (S) 6 AL 1 FE(1.0) 0.0 (S) 5 AL 2 FE(1.0) 0.0 (S) 6 AL 2 FE(1.0) 0.0 (S) 7 AL 3 FE(1.0) 0.0 (S) 8 AL 3 FE(1.0) 0.0 (S) 7 AL 4 FE(1.0) 0.0 (S) 8 AL 4 FE(1.0) 0.0 (O) 48 O 9 AL(0.0) 38 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.0 (O) 50 O 11 AL(0.0) 36 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 (O) 47 O 19 SI(0.0) 45 O (0.8) -0.1 (O) 48 O 20 SI(0.0) 46 O (0.8) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) -0.1 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 69 341.6278 (B3U) (O) 25 O 5 AL(0.0) 40 O (0.8) 0.0 (O) 26 O 5 AL(0.0) 39 O (0.8) 0.0 (O) 23 O 6 AL(0.0) 42 O (0.8) 0.0 (O) 24 O 6 AL(0.0) 41 O (0.8) 0.0 (O) 29 O 7 AL(0.0) 44 O (0.8) 0.0 (O) 30 O 7 AL(0.0) 43 O (0.8) 0.0 (O) 27 O 8 AL(0.0) 46 O (0.8) 0.0 (O) 28 O 8 AL(0.0) 45 O (0.8) 0.0 (B) 25 O 15 SI(0.0) 30 O (1.0) 0.0 (B) 30 O 15 SI(0.0) 25 O (1.0) 0.0 (B) 26 O 16 SI(0.0) 29 O (1.0) 0.0 (B) 29 O 16 SI(0.0) 26 O (1.0) 0.0 (B) 23 O 17 SI(0.0) 28 O (1.0) 0.0 (B) 28 O 17 SI(0.0) 23 O (1.0) 0.0 (B) 24 O 18 SI(0.0) 27 O (1.0) 0.0 (B) 27 O 18 SI(0.0) 24 O (1.0) 0.0 70 343.9053 (AG ) (B) 25 O 5 AL(0.0) 26 O (0.9) 0.0 (B) 26 O 5 AL(0.0) 25 O (0.9) 0.0 (B) 23 O 6 AL(0.0) 24 O (0.9) 0.0 (B) 24 O 6 AL(0.0) 23 O (0.9) 0.0 (B) 29 O 7 AL(0.0) 30 O (0.9) 0.0 (B) 30 O 7 AL(0.0) 29 O (0.9) 0.0 (B) 27 O 8 AL(0.0) 28 O (0.9) 0.0 (B) 28 O 8 AL(0.0) 27 O (0.9) 0.0 (B) 42 O 19 SI(0.0) 45 O (1.0) 0.0 (B) 45 O 19 SI(0.0) 42 O (1.0) 0.0 (B) 41 O 20 SI(0.0) 46 O (1.0) 0.0 (B) 46 O 20 SI(0.0) 41 O (1.0) 0.0 (B) 40 O 21 SI(0.0) 43 O (1.0) -0.1 (B) 43 O 21 SI(0.0) 40 O (1.0) 0.0 (B) 39 O 22 SI(0.0) 44 O (1.0) 0.0 (B) 44 O 22 SI(0.0) 39 O (1.0) 0.0 71 345.2044 (B2U) (S) 1 FE 32 O (0.5) 12 AL(0.5) 0.0 (S) 1 FE 34 O (0.5) 10 AL(0.5) 0.0 (S) 2 FE 31 O (0.5) 11 AL(0.5) 0.0 (S) 2 FE 33 O (0.5) 9 AL(0.5) 0.0 (S) 3 FE 36 O (0.5) 11 AL(0.5) 0.0 (S) 3 FE 38 O (0.5) 9 AL(0.5) 0.0 (S) 4 FE 35 O (0.5) 12 AL(0.5) 0.0 (S) 4 FE 37 O (0.5) 10 AL(0.5) 0.0 72 345.8928 (B2G) (S) 5 AL 1 FE(1.0) 0.0 (S) 6 AL 1 FE(1.0) 0.0 (S) 5 AL 2 FE(1.0) 0.0 (S) 6 AL 2 FE(1.0) 0.0 (S) 7 AL 3 FE(1.0) 0.0 (S) 8 AL 3 FE(1.0) 0.0 (S) 7 AL 4 FE(1.0) 0.0 (S) 8 AL 4 FE(1.0) 0.0 (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 29 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 27 O (0.7) 0.0 73 351.7664 (B1G) (B) 23 O 1 FE(0.0) 32 O (0.9) 0.0 (B) 25 O 1 FE(0.0) 34 O (0.9) 0.0 (B) 39 O 1 FE(0.1) 23 O (0.8) 0.0 (B) 41 O 1 FE(0.1) 25 O (0.8) 0.0 (B) 24 O 2 FE(0.0) 31 O (0.9) 0.0 (B) 26 O 2 FE(0.0) 33 O (0.9) 0.0 (B) 40 O 2 FE(0.1) 24 O (0.8) -0.1 (B) 42 O 2 FE(0.1) 26 O (0.8) 0.0 (B) 27 O 3 FE(0.0) 36 O (0.9) 0.0 (B) 29 O 3 FE(0.0) 38 O (0.9) 0.0 (B) 43 O 3 FE(0.1) 27 O (0.8) 0.0 (B) 45 O 3 FE(0.1) 29 O (0.8) 0.0 (B) 28 O 4 FE(0.0) 35 O (0.9) 0.0 (B) 30 O 4 FE(0.0) 37 O (0.9) 0.0 (B) 44 O 4 FE(0.1) 28 O (0.8) 0.0 (B) 46 O 4 FE(0.1) 30 O (0.8) 0.0 (B) 25 O 15 SI(0.0) 30 O (0.9) 0.0 (B) 30 O 15 SI(0.0) 25 O (0.9) 0.0 (B) 26 O 16 SI(0.0) 29 O (0.9) 0.0 (B) 29 O 16 SI(0.0) 26 O (0.9) 0.0 (B) 23 O 17 SI(0.0) 28 O (0.9) 0.0 (B) 28 O 17 SI(0.0) 23 O (0.9) 0.0 (B) 24 O 18 SI(0.0) 27 O (0.9) 0.0 (B) 27 O 18 SI(0.0) 24 O (0.9) 0.0 74 358.0155 (B3U) (O) 33 O 9 AL(0.0) 51 O (0.8) 0.0 (O) 38 O 9 AL(0.0) 51 O (0.8) 0.0 (O) 34 O 10 AL(0.0) 52 O (0.8) 0.0 (O) 37 O 10 AL(0.0) 52 O (0.8) 0.0 (O) 31 O 11 AL(0.0) 53 O (0.8) 0.0 (O) 36 O 11 AL(0.0) 53 O (0.8) 0.0 (O) 32 O 12 AL(0.0) 54 O (0.8) 0.0 (O) 35 O 12 AL(0.0) 54 O (0.8) 0.0 75 376.2070 (AU ) (O) 25 O 5 AL(0.0) 26 O (0.8) 0.0 (O) 26 O 5 AL(0.0) 25 O (0.8) 0.0 (O) 39 O 5 AL(0.0) 26 O (0.7) 0.0 (O) 40 O 5 AL(0.0) 25 O (0.7) 0.0 (O) 23 O 6 AL(0.0) 24 O (0.8) 0.0 (O) 24 O 6 AL(0.0) 23 O (0.8) 0.0 (O) 41 O 6 AL(0.0) 24 O (0.7) 0.0 (O) 42 O 6 AL(0.0) 23 O (0.7) 0.0 (O) 29 O 7 AL(0.0) 30 O (0.8) 0.0 (O) 30 O 7 AL(0.0) 29 O (0.8) 0.0 (O) 43 O 7 AL(0.0) 30 O (0.7) 0.1 (O) 44 O 7 AL(0.0) 29 O (0.7) 0.0 (O) 27 O 8 AL(0.0) 28 O (0.8) 0.0 (O) 28 O 8 AL(0.0) 27 O (0.8) 0.0 (O) 45 O 8 AL(0.0) 28 O (0.7) 0.0 (O) 46 O 8 AL(0.0) 27 O (0.7) 0.0 76 377.0055 (B2U) (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 10 AL 47 O (0.0) 19 SI(1.0) 0.0 (B) 50 O 11 AL(0.0) 53 O (1.0) 0.0 (B) 49 O 12 AL(0.0) 54 O (1.0) 0.0 77 377.1484 (B3U) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 11 AL 53 O (0.0) 17 SI(1.0) 0.0 (B) 12 AL 54 O (0.0) 18 SI(1.0) 0.0 78 378.7692 (B1U) (B) 25 O 5 AL(0.0) 26 O (0.9) 0.0 (B) 26 O 5 AL(0.0) 25 O (0.9) 0.0 (B) 39 O 5 AL(0.0) 40 O (1.0) 0.0 (B) 40 O 5 AL(0.0) 39 O (1.0) 0.0 (B) 23 O 6 AL(0.0) 24 O (0.9) 0.0 (B) 24 O 6 AL(0.0) 23 O (0.9) 0.0 (B) 41 O 6 AL(0.0) 42 O (1.0) 0.0 (B) 42 O 6 AL(0.0) 41 O (1.0) 0.0 (B) 29 O 7 AL(0.0) 30 O (0.9) 0.0 (B) 30 O 7 AL(0.0) 29 O (0.9) 0.0 (B) 43 O 7 AL(0.0) 44 O (1.0) 0.1 (B) 44 O 7 AL(0.0) 43 O (1.0) -0.1 (B) 27 O 8 AL(0.0) 28 O (0.9) 0.0 (B) 28 O 8 AL(0.0) 27 O (0.9) 0.0 (B) 45 O 8 AL(0.0) 46 O (1.0) 0.1 (B) 46 O 8 AL(0.0) 45 O (1.0) 0.0 79 381.2955 (AG ) (B) 32 O 1 FE(0.0) 39 O (1.0) 0.0 (B) 34 O 1 FE(0.0) 41 O (1.0) 0.0 (B) 31 O 2 FE(0.0) 40 O (1.0) 0.0 (B) 33 O 2 FE(0.0) 42 O (1.0) 0.0 (B) 36 O 3 FE(0.0) 43 O (1.0) 0.0 (B) 38 O 3 FE(0.0) 45 O (1.0) 0.0 (B) 35 O 4 FE(0.0) 44 O (1.0) 0.0 (B) 37 O 4 FE(0.0) 46 O (1.0) 0.0 (B) 33 O 9 AL(0.0) 38 O (1.0) 0.0 (B) 38 O 9 AL(0.0) 33 O (1.0) 0.0 (B) 34 O 10 AL(0.0) 37 O (1.0) 0.0 (B) 37 O 10 AL(0.0) 34 O (1.0) 0.0 (B) 31 O 11 AL(0.0) 36 O (1.0) 0.0 (B) 36 O 11 AL(0.0) 31 O (1.0) 0.0 (B) 32 O 12 AL(0.0) 35 O (1.0) 0.0 (B) 35 O 12 AL(0.0) 32 O (1.0) 0.0 (B) 31 O 13 SI(0.0) 34 O (0.9) 0.0 (B) 32 O 13 SI(0.0) 33 O (0.9) 0.0 (B) 33 O 13 SI(0.0) 32 O (0.9) 0.0 (B) 34 O 13 SI(0.0) 31 O (0.9) 0.0 (B) 35 O 14 SI(0.0) 38 O (0.9) 0.0 (B) 36 O 14 SI(0.0) 37 O (0.9) 0.0 (B) 37 O 14 SI(0.0) 36 O (0.9) 0.0 (B) 38 O 14 SI(0.0) 35 O (0.9) 0.0 80 403.2462 (B2G) (O) 48 O 9 AL(0.0) 38 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.1 (O) 50 O 11 AL(0.0) 36 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.1 81 408.6723 (B2U) (B) 51 O 9 AL(0.0) 48 O (1.0) 0.0 (B) 10 AL 52 O (0.0) 16 SI(1.0) 0.0 (B) 11 AL 53 O (0.0) 17 SI(1.0) 0.0 (B) 12 AL 54 O (0.0) 18 SI(1.0) 0.0 (B) 55 O 19 SI(0.0) 47 O (1.0) 0.0 (B) 56 O 20 SI(0.0) 48 O (1.0) 0.0 (B) 57 O 21 SI(0.0) 49 O (1.0) 0.0 (B) 58 O 22 SI(0.0) 50 O (1.0) 0.0 82 417.5955 (B2U) (B) 25 O 15 SI(0.0) 30 O (1.0) 0.0 (B) 30 O 15 SI(0.0) 25 O (1.0) 0.0 (B) 26 O 16 SI(0.0) 29 O (1.0) 0.0 (B) 29 O 16 SI(0.0) 26 O (1.0) 0.0 (B) 23 O 17 SI(0.0) 28 O (1.0) 0.0 (B) 28 O 17 SI(0.0) 23 O (1.0) 0.0 (B) 24 O 18 SI(0.0) 27 O (1.0) 0.0 (B) 27 O 18 SI(0.0) 24 O (1.0) 0.0 83 426.7957 (B1G) (B) 39 O 5 AL(0.0) 40 O (0.9) 0.0 (B) 40 O 5 AL(0.0) 39 O (0.9) 0.0 (B) 41 O 6 AL(0.0) 42 O (0.9) 0.0 (B) 42 O 6 AL(0.0) 41 O (0.9) 0.0 (B) 43 O 7 AL(0.0) 44 O (0.9) 0.1 (B) 44 O 7 AL(0.0) 43 O (0.9) 0.0 (B) 45 O 8 AL(0.0) 46 O (0.9) 0.0 (B) 46 O 8 AL(0.0) 45 O (0.9) 0.0 84 427.9522 (B3U) (B) 19 SI 47 O (0.0) 10 AL(1.0) 0.0 (B) 48 O 20 SI(0.0) 56 O (1.0) 0.0 (B) 21 SI 49 O (0.0) 12 AL(1.0) 0.0 (B) 22 SI 50 O (0.0) 11 AL(1.0) 0.0 85 436.2161 (B3U) (B) 25 O 5 AL(0.0) 40 O (1.0) 0.0 (B) 26 O 5 AL(0.0) 39 O (1.0) 0.0 (B) 39 O 5 AL(0.0) 26 O (0.9) 0.0 (B) 40 O 5 AL(0.0) 25 O (0.9) 0.0 (B) 23 O 6 AL(0.0) 42 O (1.0) 0.0 (B) 24 O 6 AL(0.0) 41 O (1.0) 0.0 (B) 41 O 6 AL(0.0) 24 O (0.9) 0.0 (B) 42 O 6 AL(0.0) 23 O (0.9) 0.0 (B) 29 O 7 AL(0.0) 44 O (1.0) 0.0 (B) 30 O 7 AL(0.0) 43 O (1.0) 0.0 (B) 43 O 7 AL(0.0) 30 O (0.9) 0.1 (B) 44 O 7 AL(0.0) 29 O (0.9) -0.1 (B) 27 O 8 AL(0.0) 46 O (1.0) 0.0 (B) 28 O 8 AL(0.0) 45 O (1.0) 0.0 (B) 45 O 8 AL(0.0) 28 O (0.9) 0.0 (B) 46 O 8 AL(0.0) 27 O (0.9) -0.1 86 436.5616 (AG ) (B) 33 O 9 AL(0.0) 38 O (0.9) 0.0 (B) 38 O 9 AL(0.0) 33 O (0.9) 0.0 (B) 48 O 9 AL(0.0) 51 O (1.0) 0.0 (B) 34 O 10 AL(0.0) 37 O (0.9) 0.0 (B) 37 O 10 AL(0.0) 34 O (0.9) 0.0 (B) 10 AL 47 O (0.0) 19 SI(1.0) 0.0 (B) 31 O 11 AL(0.0) 36 O (0.9) 0.0 (B) 36 O 11 AL(0.0) 31 O (0.9) 0.0 (B) 50 O 11 AL(0.0) 53 O (1.0) 0.0 (B) 32 O 12 AL(0.0) 35 O (0.9) 0.0 (B) 35 O 12 AL(0.0) 32 O (0.9) 0.0 (B) 49 O 12 AL(0.0) 54 O (1.0) 0.0 (B) 25 O 15 SI(0.0) 30 O (1.0) 0.0 (B) 30 O 15 SI(0.0) 25 O (1.0) 0.0 (B) 26 O 16 SI(0.0) 29 O (1.0) 0.0 (B) 29 O 16 SI(0.0) 26 O (1.0) 0.0 (B) 23 O 17 SI(0.0) 28 O (1.0) 0.0 (B) 28 O 17 SI(0.0) 23 O (1.0) 0.0 (B) 24 O 18 SI(0.0) 27 O (1.0) 0.0 (B) 27 O 18 SI(0.0) 24 O (1.0) 0.0 87 461.5804 (AU ) (O) 48 O 9 AL(0.0) 38 O (0.7) 0.0 (O) 47 O 10 AL(0.0) 34 O (0.7) 0.1 (O) 50 O 11 AL(0.0) 36 O (0.7) 0.0 (O) 49 O 12 AL(0.0) 32 O (0.7) 0.0 88 462.7091 (B2U) (B) 25 O 5 AL(0.0) 40 O (1.0) 0.0 (B) 26 O 5 AL(0.0) 39 O (1.0) 0.0 (B) 39 O 5 AL(0.0) 26 O (0.9) 0.0 (B) 40 O 5 AL(0.0) 25 O (0.9) 0.0 (B) 23 O 6 AL(0.0) 42 O (1.0) 0.0 (B) 24 O 6 AL(0.0) 41 O (1.0) 0.0 (B) 41 O 6 AL(0.0) 24 O (0.9) 0.0 (B) 42 O 6 AL(0.0) 23 O (0.9) 0.0 (B) 29 O 7 AL(0.0) 44 O (1.0) 0.0 (B) 30 O 7 AL(0.0) 43 O (1.0) 0.0 (B) 43 O 7 AL(0.0) 30 O (0.9) 0.1 (B) 44 O 7 AL(0.0) 29 O (0.9) -0.1 (B) 27 O 8 AL(0.0) 46 O (1.0) 0.0 (B) 28 O 8 AL(0.0) 45 O (1.0) 0.0 (B) 45 O 8 AL(0.0) 28 O (0.9) 0.0 (B) 46 O 8 AL(0.0) 27 O (0.9) 0.0 89 464.0440 (B1G) (B) 42 O 19 SI(0.0) 45 O (1.0) 0.0 (B) 45 O 19 SI(0.0) 42 O (1.0) 0.0 (B) 19 SI 47 O (0.0) 10 AL(1.0) 0.0 (B) 41 O 20 SI(0.0) 46 O (1.0) 0.0 (B) 46 O 20 SI(0.0) 41 O (1.0) 0.0 (B) 48 O 20 SI(0.0) 56 O (1.0) 0.0 (B) 40 O 21 SI(0.0) 43 O (1.0) -0.1 (B) 43 O 21 SI(0.0) 40 O (1.0) 0.0 (B) 21 SI 49 O (0.0) 12 AL(1.0) 0.0 (B) 39 O 22 SI(0.0) 44 O (1.0) 0.0 (B) 44 O 22 SI(0.0) 39 O (1.0) 0.0 (B) 22 SI 50 O (0.0) 11 AL(1.0) 0.0 90 473.4070 (B3G) (B) 31 O 13 SI(0.0) 34 O (0.8) 0.0 (B) 32 O 13 SI(0.0) 33 O (0.8) 0.0 (B) 33 O 13 SI(0.0) 32 O (0.8) 0.0 (B) 34 O 13 SI(0.0) 31 O (0.8) 0.0 (B) 35 O 14 SI(0.0) 38 O (0.8) 0.0 (B) 36 O 14 SI(0.0) 37 O (0.8) 0.0 (B) 37 O 14 SI(0.0) 36 O (0.8) 0.0 (B) 38 O 14 SI(0.0) 35 O (0.8) 0.0 91 476.4626 (B2G) (O) 47 O 19 SI(0.0) 45 O (0.8) -0.1 (O) 55 O 19 SI(0.0) 45 O (0.7) 0.0 (O) 48 O 20 SI(0.0) 46 O (0.8) 0.0 (O) 56 O 20 SI(0.0) 46 O (0.7) 0.0 (O) 49 O 21 SI(0.0) 40 O (0.8) -0.1 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 50 O 22 SI(0.0) 39 O (0.8) 0.0 (O) 58 O 22 SI(0.0) 44 O (0.7) 0.0 92 479.8656 (AU ) (B) 5 AL 39 O (0.0) 22 SI(0.9) 0.0 (B) 5 AL 40 O (0.0) 21 SI(0.9) 0.0 (B) 6 AL 41 O (0.0) 20 SI(0.9) 0.0 (B) 6 AL 42 O (0.0) 19 SI(0.9) 0.0 (B) 7 AL 43 O (0.0) 21 SI(0.9) 0.0 (B) 7 AL 44 O (0.0) 22 SI(0.9) 0.0 (B) 8 AL 45 O (0.0) 19 SI(0.9) 0.1 (B) 8 AL 46 O (0.0) 20 SI(0.9) 0.0 93 488.7125 (B3G) (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 29 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 94 490.0286 (B1U) (O) 55 O 19 SI(0.0) 45 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 46 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 44 O (0.7) 0.0 95 491.6714 (B3U) (B) 31 O 13 SI(0.0) 34 O (0.9) 0.0 (B) 32 O 13 SI(0.0) 33 O (0.9) 0.0 (B) 33 O 13 SI(0.0) 32 O (0.9) 0.0 (B) 34 O 13 SI(0.0) 31 O (0.9) 0.0 (B) 35 O 14 SI(0.0) 38 O (0.9) 0.0 (B) 36 O 14 SI(0.0) 37 O (0.9) 0.0 (B) 37 O 14 SI(0.0) 36 O (0.9) 0.0 (B) 38 O 14 SI(0.0) 35 O (0.9) 0.0 96 494.2937 (AG ) (B) 39 O 5 AL(0.0) 40 O (1.0) 0.0 (B) 40 O 5 AL(0.0) 39 O (1.0) 0.0 (B) 41 O 6 AL(0.0) 42 O (1.0) 0.0 (B) 42 O 6 AL(0.0) 41 O (1.0) 0.0 (B) 43 O 7 AL(0.0) 44 O (1.0) 0.1 (B) 44 O 7 AL(0.0) 43 O (1.0) -0.1 (B) 45 O 8 AL(0.0) 46 O (1.0) 0.1 (B) 46 O 8 AL(0.0) 45 O (1.0) 0.0 97 498.3314 (B1G) (B) 23 O 1 FE(0.5) 5 AL(0.5) 0.0 (B) 25 O 1 FE(0.5) 6 AL(0.5) 0.0 (B) 24 O 2 FE(0.5) 5 AL(0.5) 0.0 (B) 26 O 2 FE(0.5) 6 AL(0.5) 0.0 (B) 27 O 3 FE(0.5) 7 AL(0.5) 0.0 (B) 29 O 3 FE(0.5) 8 AL(0.5) 0.0 (B) 28 O 4 FE(0.5) 7 AL(0.5) 0.0 (B) 30 O 4 FE(0.5) 8 AL(0.5) 0.0 (B) 25 O 5 AL(0.0) 26 O (0.9) 0.0 (B) 26 O 5 AL(0.0) 25 O (0.9) 0.0 (B) 23 O 6 AL(0.0) 24 O (0.9) 0.0 (B) 24 O 6 AL(0.0) 23 O (0.9) 0.0 (B) 29 O 7 AL(0.0) 30 O (0.9) 0.0 (B) 30 O 7 AL(0.0) 29 O (0.9) 0.0 (B) 27 O 8 AL(0.0) 28 O (0.9) 0.0 (B) 28 O 8 AL(0.0) 27 O (0.9) 0.0 98 501.0119 (B1U) (B) 31 O 13 SI(0.0) 32 O (0.9) 0.0 (B) 32 O 13 SI(0.0) 31 O (0.9) 0.1 (B) 33 O 13 SI(0.0) 34 O (0.9) 0.0 (B) 34 O 13 SI(0.0) 33 O (0.9) 0.0 (B) 35 O 14 SI(0.0) 36 O (0.9) 0.0 (B) 36 O 14 SI(0.0) 35 O (0.9) 0.0 (B) 37 O 14 SI(0.0) 38 O (0.9) 0.0 (B) 38 O 14 SI(0.0) 37 O (0.9) 0.0 99 502.0545 (B3G) (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 29 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 27 O (0.7) 0.0 (O) 55 O 19 SI(0.0) 45 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 46 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 44 O (0.7) 0.0 100 506.5659 (B1U) (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 29 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 101 508.1876 (B3U) (B) 33 O 9 AL(0.1) 48 O (0.9) 0.0 (B) 38 O 9 AL(0.1) 48 O (0.9) 0.0 (B) 34 O 10 AL(0.1) 47 O (0.9) 0.0 (B) 37 O 10 AL(0.1) 47 O (0.9) 0.0 (B) 31 O 11 AL(0.1) 50 O (0.9) 0.0 (B) 36 O 11 AL(0.1) 50 O (0.9) 0.0 (B) 32 O 12 AL(0.1) 49 O (0.9) 0.0 (B) 35 O 12 AL(0.1) 49 O (0.9) 0.0 (O) 31 O 13 SI(0.0) 34 O (0.8) 0.0 (O) 32 O 13 SI(0.0) 33 O (0.8) 0.0 (O) 33 O 13 SI(0.0) 32 O (0.8) 0.0 (O) 34 O 13 SI(0.0) 31 O (0.8) 0.0 (O) 35 O 14 SI(0.0) 38 O (0.8) 0.0 (O) 36 O 14 SI(0.0) 37 O (0.8) 0.0 (O) 37 O 14 SI(0.0) 36 O (0.8) 0.0 (O) 38 O 14 SI(0.0) 35 O (0.8) 0.0 102 513.0459 (B2G) (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 29 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 103 538.0712 (B2U) (B) 25 O 5 AL(0.1) 26 O (0.8) 0.0 (B) 26 O 5 AL(0.1) 25 O (0.8) 0.0 (B) 23 O 6 AL(0.1) 24 O (0.8) 0.0 (B) 24 O 6 AL(0.1) 23 O (0.8) 0.0 (B) 29 O 7 AL(0.1) 30 O (0.8) 0.0 (B) 30 O 7 AL(0.1) 29 O (0.8) 0.0 (B) 27 O 8 AL(0.1) 28 O (0.8) 0.0 (B) 28 O 8 AL(0.1) 27 O (0.8) 0.0 (B) 25 O 15 SI(0.0) 55 O (0.8) 0.0 (B) 30 O 15 SI(0.0) 55 O (0.8) 0.0 (B) 26 O 16 SI(0.0) 56 O (0.8) 0.0 (B) 29 O 16 SI(0.0) 56 O (0.8) 0.0 (B) 23 O 17 SI(0.0) 57 O (0.8) 0.0 (B) 28 O 17 SI(0.0) 57 O (0.8) 0.0 (B) 24 O 18 SI(0.0) 58 O (0.8) 0.0 (B) 27 O 18 SI(0.0) 58 O (0.8) 0.0 104 554.2582 (AU ) (O) 51 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 55 O 15 SI(0.0) 25 O (0.7) 0.0 (O) 52 O 16 SI(0.0) 29 O (0.7) 0.0 (O) 56 O 16 SI(0.0) 29 O (0.7) 0.0 (O) 53 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 57 O 17 SI(0.0) 28 O (0.7) 0.0 (O) 54 O 18 SI(0.0) 24 O (0.7) 0.0 (O) 58 O 18 SI(0.0) 27 O (0.7) 0.0 (O) 55 O 19 SI(0.0) 45 O (0.7) 0.0 (O) 56 O 20 SI(0.0) 46 O (0.7) 0.0 (O) 57 O 21 SI(0.0) 40 O (0.7) 0.0 (O) 58 O 22 SI(0.0) 44 O (0.7) 0.0 105 563.9712 (B1G) (S) 32 O 1 FE(0.7) 5 AL(0.3) 0.0 (S) 34 O 1 FE(0.7) 6 AL(0.3) 0.0 (S) 31 O 2 FE(0.7) 5 AL(0.3) 0.0 (S) 33 O 2 FE(0.7) 6 AL(0.3) 0.0 (S) 36 O 3 FE(0.7) 7 AL(0.3) 0.0 (S) 38 O 3 FE(0.7) 8 AL(0.3) 0.0 (S) 35 O 4 FE(0.7) 7 AL(0.3) 0.0 (S) 37 O 4 FE(0.7) 8 AL(0.3) 0.0 (B) 33 O 9 AL(0.1) 51 O (0.8) 0.0 (B) 38 O 9 AL(0.1) 51 O (0.8) 0.0 (B) 34 O 10 AL(0.1) 52 O (0.8) 0.0 (B) 37 O 10 AL(0.1) 52 O (0.8) 0.0 (B) 31 O 11 AL(0.1) 53 O (0.8) 0.0 (B) 36 O 11 AL(0.1) 53 O (0.8) 0.0 (B) 32 O 12 AL(0.1) 54 O (0.8) 0.0 (B) 35 O 12 AL(0.1) 54 O (0.8) 0.0 (B) 31 O 13 SI(0.1) 32 O (0.8) 0.0 (B) 32 O 13 SI(0.1) 31 O (0.8) 0.0 (B) 33 O 13 SI(0.1) 34 O (0.8) 0.0 (B) 34 O 13 SI(0.1) 33 O (0.8) 0.0 (B) 35 O 14 SI(0.1) 36 O (0.8) 0.0 (B) 36 O 14 SI(0.1) 35 O (0.8) 0.0 (B) 37 O 14 SI(0.1) 38 O (0.8) 0.0 (B) 38 O 14 SI(0.1) 37 O (0.8) 0.0 106 566.7789 (AG ) (S) 23 O 1 FE(0.7) 5 AL(0.3) 0.0 (S) 25 O 1 FE(0.7) 6 AL(0.3) 0.0 (S) 24 O 2 FE(0.7) 5 AL(0.3) 0.0 (S) 26 O 2 FE(0.7) 6 AL(0.3) 0.0 (S) 27 O 3 FE(0.7) 7 AL(0.3) 0.0 (S) 29 O 3 FE(0.7) 8 AL(0.3) 0.0 (S) 28 O 4 FE(0.7) 7 AL(0.3) 0.0 (S) 30 O 4 FE(0.7) 8 AL(0.3) 0.0 (S) 51 O 9 AL(0.7) 48 O (0.3) 0.0 (S) 10 AL 52 O (0.7) 16 SI(0.3) 0.0 (S) 11 AL 53 O (0.7) 17 SI(0.3) 0.0 (S) 12 AL 54 O (0.7) 18 SI(0.3) 0.0 107 572.4861 (B2U) (B) 39 O 5 AL(0.1) 25 O (0.9) 0.0 (B) 40 O 5 AL(0.1) 26 O (0.9) 0.0 (B) 41 O 6 AL(0.1) 23 O (0.9) 0.0 (B) 42 O 6 AL(0.1) 24 O (0.9) 0.0 (B) 43 O 7 AL(0.1) 29 O (0.9) 0.0 (B) 44 O 7 AL(0.1) 30 O (0.9) 0.0 (B) 45 O 8 AL(0.1) 27 O (0.9) 0.0 (B) 46 O 8 AL(0.1) 28 O (0.9) 0.0 (S) 48 O 9 AL(0.5) 51 O (0.5) 0.0 (S) 10 AL 47 O (0.5) 19 SI(0.5) 0.0 (S) 50 O 11 AL(0.5) 53 O (0.5) 0.0 (S) 49 O 12 AL(0.5) 54 O (0.5) 0.0 (B) 15 SI 25 O (0.0) 5 AL(1.0) 0.0 (B) 15 SI 30 O (0.0) 7 AL(1.0) 0.0 (B) 16 SI 26 O (0.0) 5 AL(1.0) 0.0 (B) 16 SI 29 O (0.0) 7 AL(1.0) 0.0 (B) 17 SI 23 O (0.0) 6 AL(1.0) 0.0 (B) 17 SI 28 O (0.0) 8 AL(1.0) 0.0 (B) 18 SI 24 O (0.0) 6 AL(1.0) 0.0 (B) 18 SI 27 O (0.0) 8 AL(1.0) 0.0 (B) 42 O 19 SI(0.0) 47 O (1.0) 0.0 (B) 45 O 19 SI(0.0) 47 O (1.0) 0.0 (B) 41 O 20 SI(0.0) 48 O (1.0) 0.0 (B) 46 O 20 SI(0.0) 48 O (1.0) 0.0 (B) 40 O 21 SI(0.0) 49 O (1.0) 0.0 (B) 43 O 21 SI(0.0) 49 O (1.0) 0.0 (B) 39 O 22 SI(0.0) 50 O (1.0) 0.0 (B) 44 O 22 SI(0.0) 50 O (1.0) 0.0 108 581.7146 (B1G) (S) 39 O 1 FE(0.7) 41 O (0.3) 0.0 (S) 41 O 1 FE(0.7) 39 O (0.3) -0.1 (S) 40 O 2 FE(0.7) 42 O (0.3) 0.0 (S) 42 O 2 FE(0.7) 40 O (0.3) 0.0 (S) 43 O 3 FE(0.7) 45 O (0.3) 0.0 (S) 45 O 3 FE(0.7) 43 O (0.3) 0.0 (S) 44 O 4 FE(0.7) 46 O (0.3) 0.0 (S) 46 O 4 FE(0.7) 44 O (0.3) 0.0 (O) 25 O 15 SI(0.0) 55 O (0.7) 0.0 (O) 30 O 15 SI(0.0) 55 O (0.7) 0.0 (B) 51 O 15 SI(0.0) 55 O (1.0) 0.0 (O) 26 O 16 SI(0.0) 56 O (0.7) 0.0 (O) 29 O 16 SI(0.0) 56 O (0.7) 0.0 (B) 16 SI 52 O (0.0) 10 AL(1.0) 0.0 (O) 23 O 17 SI(0.0) 57 O (0.7) 0.0 (O) 28 O 17 SI(0.0) 57 O (0.7) 0.0 (B) 17 SI 53 O (0.0) 11 AL(1.0) 0.0 (O) 24 O 18 SI(0.0) 58 O (0.7) 0.0 (O) 27 O 18 SI(0.0) 58 O (0.7) 0.0 (B) 18 SI 54 O (0.0) 12 AL(1.0) 0.0 109 582.7550 (B3U) (B) 5 AL 25 O (0.1) 15 SI(0.9) 0.0 (B) 5 AL 26 O (0.1) 16 SI(0.9) 0.0 (B) 6 AL 23 O (0.1) 17 SI(0.9) 0.0 (B) 6 AL 24 O (0.1) 18 SI(0.9) 0.0 (B) 7 AL 29 O (0.1) 16 SI(0.9) 0.0 (B) 7 AL 30 O (0.1) 15 SI(0.9) 0.0 (B) 8 AL 27 O (0.1) 18 SI(0.9) 0.0 (B) 8 AL 28 O (0.1) 17 SI(0.9) 0.0 (B) 51 O 15 SI(0.1) 55 O (0.9) 0.0 (B) 16 SI 52 O (0.1) 10 AL(0.9) 0.0 (B) 17 SI 53 O (0.1) 11 AL(0.9) 0.0 (B) 18 SI 54 O (0.1) 12 AL(0.9) 0.0 110 585.3647 (AU ) (B) 33 O 9 AL(0.4) 51 O (0.6) 0.0 (B) 38 O 9 AL(0.4) 51 O (0.6) 0.0 (B) 34 O 10 AL(0.4) 52 O (0.6) 0.0 (B) 37 O 10 AL(0.4) 52 O (0.6) 0.0 (B) 31 O 11 AL(0.4) 53 O (0.6) 0.0 (B) 36 O 11 AL(0.4) 53 O (0.6) 0.0 (B) 32 O 12 AL(0.4) 54 O (0.6) 0.0 (B) 35 O 12 AL(0.4) 54 O (0.6) 0.0 111 586.8646 (B1U) (B) 23 O 1 FE(0.4) 39 O (0.6) 0.0 (B) 25 O 1 FE(0.4) 41 O (0.6) 0.0 (B) 24 O 2 FE(0.4) 40 O (0.6) 0.0 (B) 26 O 2 FE(0.4) 42 O (0.6) 0.0 (B) 27 O 3 FE(0.4) 43 O (0.6) 0.0 (B) 29 O 3 FE(0.4) 45 O (0.6) 0.0 (B) 28 O 4 FE(0.4) 44 O (0.6) 0.0 (B) 30 O 4 FE(0.4) 46 O (0.6) 0.0 (B) 25 O 15 SI(0.2) 55 O (0.8) 0.0 (B) 30 O 15 SI(0.2) 55 O (0.8) 0.0 (B) 26 O 16 SI(0.2) 56 O (0.8) 0.0 (B) 29 O 16 SI(0.2) 56 O (0.8) 0.0 (B) 23 O 17 SI(0.2) 57 O (0.8) 0.0 (B) 28 O 17 SI(0.2) 57 O (0.8) 0.0 (B) 24 O 18 SI(0.2) 58 O (0.8) 0.0 (B) 27 O 18 SI(0.2) 58 O (0.8) 0.0 (B) 42 O 19 SI(0.1) 47 O (0.8) 0.0 (B) 45 O 19 SI(0.1) 47 O (0.8) 0.0 (B) 41 O 20 SI(0.1) 48 O (0.8) 0.0 (B) 46 O 20 SI(0.1) 48 O (0.8) 0.0 (B) 40 O 21 SI(0.1) 49 O (0.8) 0.0 (B) 43 O 21 SI(0.1) 49 O (0.8) 0.0 (B) 39 O 22 SI(0.1) 50 O (0.8) 0.0 (B) 44 O 22 SI(0.1) 50 O (0.8) 0.0 112 596.3557 (B3U) (S) 33 O 9 AL(0.5) 38 O (0.4) 0.0 (S) 38 O 9 AL(0.5) 33 O (0.4) 0.0 (S) 34 O 10 AL(0.5) 37 O (0.4) 0.0 (S) 37 O 10 AL(0.5) 34 O (0.4) 0.0 (S) 31 O 11 AL(0.5) 36 O (0.4) 0.0 (S) 36 O 11 AL(0.5) 31 O (0.4) 0.0 (S) 32 O 12 AL(0.5) 35 O (0.4) 0.0 (S) 35 O 12 AL(0.5) 32 O (0.4) 0.0 113 601.0271 (B1G) (S) 33 O 9 AL(0.5) 38 O (0.5) 0.0 (S) 38 O 9 AL(0.5) 33 O (0.5) 0.0 (S) 34 O 10 AL(0.5) 37 O (0.5) 0.0 (S) 37 O 10 AL(0.5) 34 O (0.5) 0.0 (S) 31 O 11 AL(0.5) 36 O (0.5) 0.0 (S) 36 O 11 AL(0.5) 31 O (0.5) 0.0 (S) 32 O 12 AL(0.5) 35 O (0.5) 0.0 (S) 35 O 12 AL(0.5) 32 O (0.5) 0.0 114 603.3458 (AG ) (S) 32 O 1 FE(0.9) 0.0 (S) 34 O 1 FE(0.9) 0.0 (S) 31 O 2 FE(0.9) 0.0 (S) 33 O 2 FE(0.9) 0.0 (S) 36 O 3 FE(0.9) 0.0 (S) 38 O 3 FE(0.9) 0.0 (S) 35 O 4 FE(0.9) 0.0 (S) 37 O 4 FE(0.9) 0.0 (B) 9 AL 33 O (0.4) 13 SI(0.6) 0.0 (B) 9 AL 38 O (0.4) 14 SI(0.6) 0.0 (B) 10 AL 34 O (0.4) 13 SI(0.6) 0.0 (B) 10 AL 37 O (0.4) 14 SI(0.6) 0.0 (B) 11 AL 31 O (0.4) 13 SI(0.6) 0.0 (B) 11 AL 36 O (0.4) 14 SI(0.6) 0.0 (B) 12 AL 32 O (0.4) 13 SI(0.6) 0.0 (B) 12 AL 35 O (0.4) 14 SI(0.6) 0.0 (B) 13 SI 31 O (0.1) 11 AL(0.9) 0.0 (B) 13 SI 32 O (0.1) 12 AL(0.9) 0.0 (B) 13 SI 33 O (0.1) 9 AL(0.9) 0.0 (B) 13 SI 34 O (0.1) 10 AL(0.9) 0.0 (B) 14 SI 35 O (0.1) 12 AL(0.9) 0.0 (B) 14 SI 36 O (0.1) 11 AL(0.9) 0.0 (B) 14 SI 37 O (0.1) 10 AL(0.9) 0.0 (B) 14 SI 38 O (0.1) 9 AL(0.9) 0.0 115 607.2965 (B1U) (S) 33 O 9 AL(0.8) 38 O (0.1) 0.1 (S) 38 O 9 AL(0.8) 33 O (0.1) 0.0 (S) 34 O 10 AL(0.8) 37 O (0.1) 0.0 (S) 37 O 10 AL(0.8) 34 O (0.1) 0.0 (S) 31 O 11 AL(0.8) 36 O (0.1) 0.0 (S) 36 O 11 AL(0.8) 31 O (0.1) 0.0 (S) 32 O 12 AL(0.8) 35 O (0.1) 0.0 (S) 35 O 12 AL(0.8) 32 O (0.1) 0.1 116 615.2574 (B3G) (S) 33 O 9 AL(0.7) 38 O (0.3) 0.1 (S) 38 O 9 AL(0.7) 33 O (0.3) 0.0 (S) 34 O 10 AL(0.7) 37 O (0.3) 0.0 (S) 37 O 10 AL(0.7) 34 O (0.3) 0.0 (S) 31 O 11 AL(0.7) 36 O (0.3) 0.0 (S) 36 O 11 AL(0.7) 31 O (0.3) 0.0 (S) 32 O 12 AL(0.7) 35 O (0.3) 0.0 (S) 35 O 12 AL(0.7) 32 O (0.3) 0.0 117 632.0105 (AU ) (B) 33 O 9 AL(0.3) 51 O (0.7) 0.0 (B) 38 O 9 AL(0.3) 51 O (0.7) 0.0 (B) 34 O 10 AL(0.3) 52 O (0.7) 0.0 (B) 37 O 10 AL(0.3) 52 O (0.7) 0.0 (B) 31 O 11 AL(0.3) 53 O (0.7) 0.0 (B) 36 O 11 AL(0.3) 53 O (0.7) 0.0 (B) 32 O 12 AL(0.3) 54 O (0.7) 0.0 (B) 35 O 12 AL(0.3) 54 O (0.7) 0.0 118 633.2301 (AG ) (B) 33 O 9 AL(0.2) 48 O (0.8) 0.0 (B) 38 O 9 AL(0.2) 48 O (0.8) 0.0 (B) 34 O 10 AL(0.2) 47 O (0.8) 0.0 (B) 37 O 10 AL(0.2) 47 O (0.8) 0.0 (B) 31 O 11 AL(0.2) 50 O (0.8) 0.0 (B) 36 O 11 AL(0.2) 50 O (0.8) 0.0 (B) 32 O 12 AL(0.2) 49 O (0.8) 0.0 (B) 35 O 12 AL(0.2) 49 O (0.8) 0.0 (B) 51 O 15 SI(0.0) 55 O (1.0) 0.0 (B) 16 SI 52 O (0.0) 10 AL(1.0) 0.0 (B) 17 SI 53 O (0.0) 11 AL(1.0) 0.0 (B) 18 SI 54 O (0.0) 12 AL(1.0) 0.0 119 666.3637 (B3G) (S) 25 O 5 AL(0.6) 26 O (0.3) 0.0 (S) 26 O 5 AL(0.6) 25 O (0.3) 0.0 (S) 23 O 6 AL(0.6) 24 O (0.3) 0.0 (S) 24 O 6 AL(0.6) 23 O (0.3) 0.0 (S) 29 O 7 AL(0.6) 30 O (0.3) 0.0 (S) 30 O 7 AL(0.6) 29 O (0.3) 0.0 (S) 27 O 8 AL(0.6) 28 O (0.3) 0.0 (S) 28 O 8 AL(0.6) 27 O (0.3) 0.0 120 668.0074 (B3U) (S) 48 O 9 AL(0.7) 51 O (0.3) 0.0 (S) 10 AL 47 O (0.7) 19 SI(0.3) 0.0 (S) 50 O 11 AL(0.7) 53 O (0.3) 0.0 (S) 49 O 12 AL(0.7) 54 O (0.3) 0.0 121 675.0406 (AG ) (B) 48 O 9 AL(0.2) 51 O (0.8) 0.0 (B) 10 AL 47 O (0.2) 19 SI(0.8) 0.0 (B) 50 O 11 AL(0.2) 53 O (0.8) 0.0 (B) 49 O 12 AL(0.2) 54 O (0.8) 0.0 (B) 42 O 19 SI(0.1) 55 O (0.8) -0.1 (B) 45 O 19 SI(0.1) 55 O (0.8) 0.0 (B) 19 SI 47 O (0.0) 10 AL(1.0) 0.0 (B) 41 O 20 SI(0.1) 56 O (0.8) 0.0 (B) 46 O 20 SI(0.1) 56 O (0.8) 0.0 (B) 48 O 20 SI(0.0) 56 O (1.0) 0.0 (B) 40 O 21 SI(0.1) 57 O (0.8) -0.1 (B) 43 O 21 SI(0.1) 57 O (0.8) 0.0 (B) 21 SI 49 O (0.0) 12 AL(1.0) 0.0 (B) 39 O 22 SI(0.1) 58 O (0.8) 0.0 (B) 44 O 22 SI(0.1) 58 O (0.8) 0.0 (B) 22 SI 50 O (0.0) 11 AL(1.0) 0.0 122 683.9874 (B2G) (S) 39 O 5 AL(0.6) 26 O (0.3) 0.0 (S) 40 O 5 AL(0.6) 25 O (0.3) 0.0 (S) 41 O 6 AL(0.6) 24 O (0.3) 0.0 (S) 42 O 6 AL(0.6) 23 O (0.3) 0.0 (S) 43 O 7 AL(0.6) 30 O (0.3) 0.0 (S) 44 O 7 AL(0.6) 29 O (0.3) -0.1 (S) 45 O 8 AL(0.6) 28 O (0.3) 0.0 (S) 46 O 8 AL(0.6) 27 O (0.3) 0.0 123 693.3792 (B2U) (S) 39 O 5 AL(0.8) 40 O (0.2) 0.0 (S) 40 O 5 AL(0.8) 39 O (0.2) 0.0 (S) 41 O 6 AL(0.8) 42 O (0.2) 0.0 (S) 42 O 6 AL(0.8) 41 O (0.2) 0.0 (S) 43 O 7 AL(0.8) 44 O (0.2) 0.0 (S) 44 O 7 AL(0.8) 43 O (0.2) 0.0 (S) 45 O 8 AL(0.8) 46 O (0.2) 0.0 (S) 46 O 8 AL(0.8) 45 O (0.2) 0.0 (O) 42 O 19 SI(0.1) 45 O (0.6) 0.0 (O) 45 O 19 SI(0.1) 42 O (0.6) 0.0 (B) 19 SI 47 O (0.2) 10 AL(0.8) 0.0 (B) 55 O 19 SI(0.1) 47 O (0.9) 0.0 (O) 41 O 20 SI(0.1) 46 O (0.6) 0.0 (O) 46 O 20 SI(0.1) 41 O (0.6) 0.0 (B) 48 O 20 SI(0.2) 56 O (0.8) 0.0 (B) 56 O 20 SI(0.1) 48 O (0.9) 0.0 (O) 40 O 21 SI(0.1) 43 O (0.6) -0.1 (O) 43 O 21 SI(0.1) 40 O (0.6) 0.0 (B) 21 SI 49 O (0.2) 12 AL(0.8) 0.0 (B) 57 O 21 SI(0.1) 49 O (0.9) 0.0 (O) 39 O 22 SI(0.1) 44 O (0.6) 0.0 (O) 44 O 22 SI(0.1) 39 O (0.6) 0.0 (B) 22 SI 50 O (0.2) 11 AL(0.8) 0.0 (B) 58 O 22 SI(0.1) 50 O (0.9) 0.0 124 699.9955 (B1G) (B) 9 AL 33 O (0.1) 2 FE(0.9) 0.0 (B) 9 AL 38 O (0.1) 3 FE(0.9) 0.0 (S) 48 O 9 AL(1.0) 0.0 (B) 10 AL 34 O (0.1) 1 FE(0.9) 0.0 (B) 10 AL 37 O (0.1) 4 FE(0.9) 0.0 (S) 47 O 10 AL(1.0) 0.1 (B) 11 AL 31 O (0.1) 2 FE(0.9) 0.0 (B) 11 AL 36 O (0.1) 3 FE(0.9) 0.0 (S) 50 O 11 AL(1.0) -0.1 (B) 12 AL 32 O (0.1) 1 FE(0.9) 0.0 (B) 12 AL 35 O (0.1) 4 FE(0.9) 0.0 (S) 49 O 12 AL(1.0) 0.1 125 701.9296 (AU ) (S) 25 O 5 AL(0.8) 26 O (0.2) 0.0 (S) 26 O 5 AL(0.8) 25 O (0.2) 0.0 (S) 39 O 5 AL(0.8) 40 O (0.2) 0.0 (S) 40 O 5 AL(0.8) 39 O (0.2) 0.0 (S) 23 O 6 AL(0.8) 24 O (0.2) 0.0 (S) 24 O 6 AL(0.8) 23 O (0.2) 0.0 (S) 41 O 6 AL(0.8) 42 O (0.2) 0.0 (S) 42 O 6 AL(0.8) 41 O (0.2) 0.0 (S) 29 O 7 AL(0.8) 30 O (0.2) 0.0 (S) 30 O 7 AL(0.8) 29 O (0.2) 0.0 (S) 43 O 7 AL(0.8) 44 O (0.2) 0.0 (S) 44 O 7 AL(0.8) 43 O (0.2) 0.0 (S) 27 O 8 AL(0.8) 28 O (0.2) 0.0 (S) 28 O 8 AL(0.8) 27 O (0.2) 0.0 (S) 45 O 8 AL(0.8) 46 O (0.2) 0.0 (S) 46 O 8 AL(0.8) 45 O (0.2) -0.1 126 704.8068 (B1U) (S) 25 O 5 AL(0.7) 26 O (0.3) 0.0 (S) 26 O 5 AL(0.7) 25 O (0.3) 0.0 (S) 39 O 5 AL(0.8) 40 O (0.2) 0.0 (S) 40 O 5 AL(0.8) 39 O (0.2) 0.0 (S) 23 O 6 AL(0.7) 24 O (0.3) 0.0 (S) 24 O 6 AL(0.7) 23 O (0.3) 0.0 (S) 41 O 6 AL(0.8) 42 O (0.2) 0.0 (S) 42 O 6 AL(0.8) 41 O (0.2) 0.0 (S) 29 O 7 AL(0.7) 30 O (0.3) 0.0 (S) 30 O 7 AL(0.7) 29 O (0.3) 0.0 (S) 43 O 7 AL(0.8) 44 O (0.2) 0.0 (S) 44 O 7 AL(0.8) 43 O (0.2) 0.0 (S) 27 O 8 AL(0.7) 28 O (0.3) 0.0 (S) 28 O 8 AL(0.7) 27 O (0.3) 0.0 (S) 45 O 8 AL(0.8) 46 O (0.2) 0.0 (S) 46 O 8 AL(0.8) 45 O (0.2) -0.1 127 708.4184 (B2U) (S) 5 AL 25 O (0.7) 15 SI(0.3) 0.0 (S) 5 AL 26 O (0.7) 16 SI(0.3) 0.0 (S) 6 AL 23 O (0.7) 17 SI(0.3) 0.0 (S) 6 AL 24 O (0.7) 18 SI(0.3) 0.0 (S) 7 AL 29 O (0.7) 16 SI(0.3) 0.0 (S) 7 AL 30 O (0.7) 15 SI(0.3) 0.0 (S) 8 AL 27 O (0.7) 18 SI(0.3) 0.0 (S) 8 AL 28 O (0.7) 17 SI(0.3) 0.0 (B) 51 O 15 SI(0.0) 55 O (1.0) 0.0 (B) 16 SI 52 O (0.0) 10 AL(1.0) 0.0 (B) 17 SI 53 O (0.0) 11 AL(1.0) 0.0 (B) 18 SI 54 O (0.0) 12 AL(1.0) 0.0 (B) 19 SI 42 O (0.0) 6 AL(1.0) -0.1 (B) 19 SI 45 O (0.0) 8 AL(1.0) 0.0 (S) 55 O 19 SI(0.9) 0.0 (B) 20 SI 41 O (0.0) 6 AL(1.0) 0.0 (B) 20 SI 46 O (0.0) 8 AL(1.0) 0.0 (S) 56 O 20 SI(0.9) 0.0 (B) 21 SI 40 O (0.0) 5 AL(1.0) 0.0 (B) 21 SI 43 O (0.0) 7 AL(1.0) 0.0 (S) 57 O 21 SI(0.9) 0.0 (B) 22 SI 39 O (0.0) 5 AL(1.0) 0.0 (B) 22 SI 44 O (0.0) 7 AL(1.0) 0.0 (S) 58 O 22 SI(0.9) 0.0 128 714.8734 (AG ) (S) 48 O 9 AL(1.0) 0.0 (S) 47 O 10 AL(1.0) 0.1 (S) 50 O 11 AL(1.0) -0.1 (S) 49 O 12 AL(1.0) 0.1 129 732.6340 (B1G) (B) 25 O 15 SI(0.1) 51 O (0.9) 0.0 (B) 30 O 15 SI(0.1) 51 O (0.9) 0.0 (B) 26 O 16 SI(0.1) 52 O (0.9) 0.0 (B) 29 O 16 SI(0.1) 52 O (0.9) 0.0 (B) 23 O 17 SI(0.1) 53 O (0.9) 0.0 (B) 28 O 17 SI(0.1) 53 O (0.9) 0.0 (B) 24 O 18 SI(0.1) 54 O (0.9) 0.0 (B) 27 O 18 SI(0.1) 54 O (0.9) 0.0 130 743.9264 (B3G) (S) 5 AL 39 O (0.5) 22 SI(0.5) 0.0 (S) 5 AL 40 O (0.5) 21 SI(0.5) 0.0 (S) 6 AL 41 O (0.5) 20 SI(0.5) 0.0 (S) 6 AL 42 O (0.5) 19 SI(0.5) -0.1 (S) 7 AL 43 O (0.5) 21 SI(0.5) 0.1 (S) 7 AL 44 O (0.5) 22 SI(0.5) -0.1 (S) 8 AL 45 O (0.5) 19 SI(0.5) 0.0 (S) 8 AL 46 O (0.5) 20 SI(0.5) -0.1 131 744.1759 (AG ) (B) 15 SI 25 O (0.1) 5 AL(0.9) 0.0 (B) 15 SI 30 O (0.1) 7 AL(0.9) 0.0 (B) 16 SI 26 O (0.1) 5 AL(0.9) 0.0 (B) 16 SI 29 O (0.1) 7 AL(0.9) 0.0 (B) 17 SI 23 O (0.1) 6 AL(0.9) 0.0 (B) 17 SI 28 O (0.1) 8 AL(0.9) 0.0 (B) 18 SI 24 O (0.1) 6 AL(0.9) 0.0 (B) 18 SI 27 O (0.1) 8 AL(0.9) 0.0 132 751.1454 (B2G) (B) 13 SI 31 O (0.1) 2 FE(0.9) 0.0 (B) 13 SI 32 O (0.1) 1 FE(0.9) 0.0 (B) 33 O 13 SI(0.1) 31 O (0.9) 0.0 (B) 34 O 13 SI(0.1) 32 O (0.9) 0.0 (B) 14 SI 35 O (0.1) 4 FE(0.9) 0.0 (B) 14 SI 36 O (0.1) 3 FE(0.9) 0.0 (B) 37 O 14 SI(0.1) 35 O (0.9) 0.0 (B) 14 SI 38 O (0.1) 3 FE(0.9) 0.0 133 755.4451 (B3U) (B) 15 SI 25 O (0.1) 1 FE(0.9) 0.0 (B) 15 SI 30 O (0.1) 4 FE(0.9) 0.0 (B) 16 SI 26 O (0.1) 2 FE(0.9) 0.0 (B) 16 SI 29 O (0.1) 3 FE(0.9) 0.0 (B) 17 SI 23 O (0.1) 1 FE(0.9) 0.0 (B) 17 SI 28 O (0.1) 4 FE(0.9) 0.0 (B) 18 SI 24 O (0.1) 2 FE(0.9) 0.0 (B) 18 SI 27 O (0.1) 3 FE(0.9) 0.0 134 756.3146 (B1G) (B) 42 O 19 SI(0.1) 55 O (0.9) -0.1 (B) 45 O 19 SI(0.1) 55 O (0.9) 0.0 (B) 41 O 20 SI(0.1) 56 O (0.9) -0.1 (B) 46 O 20 SI(0.1) 56 O (0.9) 0.0 (B) 40 O 21 SI(0.1) 57 O (0.9) -0.1 (B) 43 O 21 SI(0.1) 57 O (0.9) 0.0 (B) 39 O 22 SI(0.1) 58 O (0.9) 0.0 (B) 44 O 22 SI(0.1) 58 O (0.9) 0.0 135 764.0901 (B2U) (B) 13 SI 31 O (0.1) 2 FE(0.9) 0.0 (B) 13 SI 32 O (0.1) 1 FE(0.9) 0.0 (B) 13 SI 33 O (0.1) 2 FE(0.9) 0.0 (B) 34 O 13 SI(0.1) 32 O (0.9) 0.0 (B) 14 SI 35 O (0.1) 4 FE(0.9) 0.0 (B) 14 SI 36 O (0.1) 3 FE(0.9) 0.0 (B) 14 SI 37 O (0.1) 4 FE(0.9) 0.0 (B) 14 SI 38 O (0.1) 3 FE(0.9) 0.0 136 768.5541 (B3U) (B) 5 AL 39 O (0.3) 1 FE(0.7) 0.0 (B) 5 AL 40 O (0.3) 2 FE(0.7) 0.0 (B) 41 O 6 AL(0.3) 1 FE(0.7) 0.0 (B) 6 AL 42 O (0.3) 2 FE(0.7) -0.1 (B) 43 O 7 AL(0.3) 3 FE(0.7) 0.1 (B) 44 O 7 AL(0.3) 4 FE(0.7) -0.1 (B) 8 AL 45 O (0.3) 3 FE(0.7) 0.0 (B) 46 O 8 AL(0.3) 4 FE(0.7) -0.1 (B) 42 O 19 SI(0.1) 55 O (0.9) -0.1 (B) 45 O 19 SI(0.1) 55 O (0.9) 0.0 (B) 41 O 20 SI(0.1) 56 O (0.9) -0.1 (B) 46 O 20 SI(0.1) 56 O (0.9) 0.0 (B) 40 O 21 SI(0.1) 57 O (0.9) 0.0 (B) 43 O 21 SI(0.1) 57 O (0.9) 0.0 (B) 39 O 22 SI(0.1) 58 O (0.9) 0.0 (B) 44 O 22 SI(0.1) 58 O (0.9) 0.0 137 812.2119 (B2G) (S) 5 AL 25 O (0.6) 15 SI(0.4) 0.0 (S) 5 AL 26 O (0.6) 16 SI(0.4) 0.0 (S) 5 AL 39 O (0.5) 22 SI(0.5) 0.0 (S) 5 AL 40 O (0.5) 21 SI(0.5) 0.0 (S) 6 AL 23 O (0.6) 17 SI(0.4) 0.0 (S) 6 AL 24 O (0.6) 18 SI(0.4) 0.0 (S) 6 AL 41 O (0.5) 20 SI(0.5) 0.0 (S) 6 AL 42 O (0.5) 19 SI(0.5) -0.1 (S) 7 AL 29 O (0.6) 16 SI(0.4) 0.0 (S) 7 AL 30 O (0.6) 15 SI(0.4) 0.0 (S) 7 AL 43 O (0.5) 21 SI(0.5) 0.0 (S) 7 AL 44 O (0.5) 22 SI(0.5) -0.1 (S) 8 AL 27 O (0.6) 18 SI(0.4) 0.0 (S) 8 AL 28 O (0.6) 17 SI(0.4) 0.0 (S) 8 AL 45 O (0.5) 19 SI(0.5) 0.0 (S) 8 AL 46 O (0.5) 20 SI(0.5) -0.1 138 853.7652 (B2U) (B) 25 O 5 AL(0.3) 2 FE(0.7) 0.0 (B) 26 O 5 AL(0.3) 1 FE(0.7) 0.0 (B) 39 O 5 AL(0.3) 2 FE(0.7) 0.0 (B) 40 O 5 AL(0.3) 1 FE(0.7) 0.0 (B) 23 O 6 AL(0.3) 2 FE(0.7) 0.0 (B) 24 O 6 AL(0.3) 1 FE(0.7) 0.0 (B) 41 O 6 AL(0.3) 2 FE(0.7) 0.0 (B) 42 O 6 AL(0.3) 1 FE(0.7) 0.0 (B) 29 O 7 AL(0.3) 4 FE(0.7) 0.0 (B) 30 O 7 AL(0.3) 3 FE(0.7) 0.0 (B) 43 O 7 AL(0.3) 4 FE(0.7) 0.0 (B) 44 O 7 AL(0.3) 3 FE(0.7) 0.0 (B) 27 O 8 AL(0.3) 4 FE(0.7) 0.0 (B) 28 O 8 AL(0.3) 3 FE(0.7) 0.0 (B) 45 O 8 AL(0.3) 4 FE(0.7) 0.0 (B) 46 O 8 AL(0.3) 3 FE(0.7) 0.0 139 903.1641 (B3G) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 140 908.1529 (B2G) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 141 911.2973 (B1U) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 142 912.1763 (AU ) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 143 930.9990 (B3U) (S) 25 O 5 AL(0.6) 39 O (0.4) 0.0 (S) 26 O 5 AL(0.6) 40 O (0.4) 0.0 (S) 23 O 6 AL(0.6) 41 O (0.4) 0.0 (S) 24 O 6 AL(0.6) 42 O (0.4) 0.0 (S) 29 O 7 AL(0.6) 43 O (0.4) 0.0 (S) 30 O 7 AL(0.6) 44 O (0.4) 0.0 (S) 27 O 8 AL(0.6) 45 O (0.4) 0.0 (S) 28 O 8 AL(0.6) 46 O (0.4) 0.0 (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 144 934.5829 (B3G) (S) 31 O 13 SI(0.7) 34 O (0.3) 0.1 (S) 32 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 32 O (0.3) 0.0 (S) 34 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 37 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 35 O (0.3) 0.0 145 938.1959 (AG ) (S) 5 AL 25 O (0.6) 15 SI(0.4) 0.0 (S) 5 AL 26 O (0.6) 16 SI(0.4) 0.0 (S) 6 AL 23 O (0.6) 17 SI(0.4) 0.0 (S) 6 AL 24 O (0.6) 18 SI(0.4) 0.0 (S) 7 AL 29 O (0.6) 16 SI(0.4) 0.0 (S) 7 AL 30 O (0.6) 15 SI(0.4) 0.0 (S) 8 AL 27 O (0.6) 18 SI(0.4) 0.0 (S) 8 AL 28 O (0.6) 17 SI(0.4) 0.0 (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 146 960.5788 (B1U) (S) 31 O 13 SI(0.7) 32 O (0.3) 0.1 (S) 32 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 34 O (0.3) 0.1 (S) 34 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 35 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 37 O (0.3) 0.0 147 972.7567 (B3G) (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 148 973.4032 (B2U) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 149 977.6823 (B1G) (S) 31 O 13 SI(0.7) 32 O (0.3) 0.0 (S) 32 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 34 O (0.3) 0.0 (S) 34 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 35 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 37 O (0.3) 0.0 150 982.9113 (B3U) (S) 31 O 13 SI(0.7) 34 O (0.3) 0.1 (S) 32 O 13 SI(0.7) 33 O (0.3) 0.0 (S) 33 O 13 SI(0.7) 32 O (0.3) 0.0 (S) 34 O 13 SI(0.7) 31 O (0.3) 0.0 (S) 35 O 14 SI(0.7) 38 O (0.3) 0.0 (S) 36 O 14 SI(0.7) 37 O (0.3) 0.0 (S) 37 O 14 SI(0.7) 36 O (0.3) 0.0 (S) 38 O 14 SI(0.7) 35 O (0.3) 0.0 151 983.3954 (B2G) (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 152 985.9941 (B1G) (S) 25 O 15 SI(0.8) 55 O (0.1) 0.0 (S) 30 O 15 SI(0.8) 55 O (0.1) 0.0 (S) 26 O 16 SI(0.8) 56 O (0.1) 0.0 (S) 29 O 16 SI(0.8) 56 O (0.1) 0.0 (S) 23 O 17 SI(0.8) 57 O (0.1) 0.0 (S) 28 O 17 SI(0.8) 57 O (0.1) 0.0 (S) 24 O 18 SI(0.8) 58 O (0.1) 0.0 (S) 27 O 18 SI(0.8) 58 O (0.1) 0.0 153 990.9444 (B2U) (S) 39 O 5 AL(0.9) 0.0 (S) 40 O 5 AL(0.9) 0.0 (S) 41 O 6 AL(0.9) 0.0 (S) 42 O 6 AL(0.9) 0.0 (S) 43 O 7 AL(0.9) -0.1 (S) 44 O 7 AL(0.9) 0.0 (S) 45 O 8 AL(0.9) -0.1 (S) 46 O 8 AL(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.2 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.1 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 154 993.7037 (AG ) (S) 33 O 9 AL(0.7) 51 O (0.3) 0.0 (S) 38 O 9 AL(0.7) 51 O (0.3) 0.0 (S) 34 O 10 AL(0.7) 52 O (0.3) 0.0 (S) 37 O 10 AL(0.7) 52 O (0.3) 0.0 (S) 31 O 11 AL(0.7) 53 O (0.3) 0.1 (S) 36 O 11 AL(0.7) 53 O (0.3) 0.0 (S) 32 O 12 AL(0.7) 54 O (0.3) 0.0 (S) 35 O 12 AL(0.7) 54 O (0.3) 0.1 155 995.1686 (AU ) (S) 33 O 9 AL(0.8) 48 O (0.2) 0.0 (S) 38 O 9 AL(0.8) 48 O (0.2) 0.0 (S) 34 O 10 AL(0.8) 47 O (0.2) 0.0 (S) 37 O 10 AL(0.8) 47 O (0.2) 0.0 (S) 31 O 11 AL(0.8) 50 O (0.2) 0.1 (S) 36 O 11 AL(0.8) 50 O (0.2) 0.0 (S) 32 O 12 AL(0.8) 49 O (0.2) 0.0 (S) 35 O 12 AL(0.8) 49 O (0.2) 0.1 156 1011.1509 (B1U) (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 157 1016.3645 (B3U) (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.1 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 158 1021.2647 (B2G) (S) 31 O 13 SI(0.9) 0.1 (S) 32 O 13 SI(0.9) 0.0 (S) 33 O 13 SI(0.9) 0.0 (S) 34 O 13 SI(0.9) 0.0 (S) 35 O 14 SI(0.9) 0.1 (S) 36 O 14 SI(0.9) 0.0 (S) 37 O 14 SI(0.9) 0.0 (S) 38 O 14 SI(0.9) 0.0 159 1041.4230 (B1G) (S) 31 O 13 SI(0.6) 32 O (0.4) 0.1 (S) 32 O 13 SI(0.6) 31 O (0.4) 0.0 (S) 33 O 13 SI(0.6) 34 O (0.4) 0.0 (S) 34 O 13 SI(0.6) 33 O (0.4) 0.0 (S) 35 O 14 SI(0.6) 36 O (0.4) 0.0 (S) 36 O 14 SI(0.6) 35 O (0.4) 0.0 (S) 37 O 14 SI(0.6) 38 O (0.4) 0.0 (S) 38 O 14 SI(0.6) 37 O (0.4) 0.0 160 1051.5309 (B2U) (S) 31 O 13 SI(0.9) 0.1 (S) 32 O 13 SI(0.9) 0.0 (S) 33 O 13 SI(0.9) 0.0 (S) 34 O 13 SI(0.9) 0.0 (S) 35 O 14 SI(0.9) 0.1 (S) 36 O 14 SI(0.9) 0.0 (S) 37 O 14 SI(0.9) 0.0 (S) 38 O 14 SI(0.9) 0.0 161 1062.1635 (AU ) (S) 25 O 15 SI(0.9) 0.0 (S) 30 O 15 SI(0.9) 0.0 (S) 26 O 16 SI(0.9) 0.0 (S) 29 O 16 SI(0.9) 0.0 (S) 23 O 17 SI(0.9) 0.0 (S) 28 O 17 SI(0.9) 0.0 (S) 24 O 18 SI(0.9) 0.0 (S) 27 O 18 SI(0.9) 0.0 (S) 42 O 19 SI(0.9) -0.1 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) -0.1 (S) 46 O 20 SI(0.9) 0.0 (S) 40 O 21 SI(0.9) -0.1 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) -0.1 162 1062.6691 (AG ) (S) 42 O 19 SI(0.9) 0.0 (S) 45 O 19 SI(0.9) -0.1 (S) 41 O 20 SI(0.9) 0.0 (S) 46 O 20 SI(0.9) 0.1 (S) 40 O 21 SI(0.9) 0.0 (S) 43 O 21 SI(0.9) -0.1 (S) 39 O 22 SI(0.9) -0.1 (S) 44 O 22 SI(0.9) 0.0 163 1121.7156 (B1G) (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 164 1123.2211 (AG ) (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 165 1143.2858 (B3U) (S) 51 O 9 AL(1.0) 0.0 (S) 52 O 10 AL(1.0) 0.0 (S) 53 O 11 AL(1.0) 0.1 (S) 54 O 12 AL(1.0) 0.1 (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 166 1152.9195 (B2U) (S) 51 O 15 SI(1.0) 0.0 (S) 52 O 16 SI(1.0) 0.0 (S) 53 O 17 SI(1.0) 0.0 (S) 54 O 18 SI(1.0) 0.0 167 1165.7302 (B3U) (S) 48 O 9 AL(1.0) 0.0 (S) 47 O 10 AL(1.0) 0.1 (S) 50 O 11 AL(1.0) -0.2 (S) 49 O 12 AL(1.0) 0.1 (S) 47 O 19 SI(1.0) 0.1 (S) 48 O 20 SI(1.0) -0.1 (S) 49 O 21 SI(1.0) 0.1 (S) 50 O 22 SI(1.0) 0.0 168 1168.8129 (B2U) (S) 55 O 15 SI(1.0) 0.0 (S) 56 O 16 SI(1.0) 0.0 (S) 57 O 17 SI(1.0) 0.0 (S) 58 O 18 SI(1.0) 0.0 (S) 55 O 19 SI(1.0) 0.0 (S) 56 O 20 SI(1.0) 0.0 (S) 57 O 21 SI(1.0) 0.0 (S) 58 O 22 SI(1.0) 0.0 169 1170.7659 (B1G) (S) 55 O 19 SI(1.0) 0.0 (S) 56 O 20 SI(1.0) 0.0 (S) 57 O 21 SI(1.0) 0.0 (S) 58 O 22 SI(1.0) 0.0 170 1177.4864 (AG ) (S) 55 O 15 SI(1.0) 0.0 (S) 56 O 16 SI(1.0) 0.0 (S) 57 O 17 SI(1.0) 0.0 (S) 58 O 18 SI(1.0) 0.0 (S) 55 O 19 SI(1.0) 0.0 (S) 56 O 20 SI(1.0) 0.0 (S) 57 O 21 SI(1.0) 0.0 (S) 58 O 22 SI(1.0) 0.0 171 1181.4463 (B3U) (S) 55 O 15 SI(0.9) 0.0 (S) 56 O 16 SI(0.9) 0.0 (S) 57 O 17 SI(0.9) 0.0 (S) 58 O 18 SI(0.9) 0.0 (S) 55 O 19 SI(0.9) 0.0 (S) 56 O 20 SI(0.9) 0.0 (S) 57 O 21 SI(0.9) 0.0 (S) 58 O 22 SI(0.9) 0.0 172 1186.3871 (B2U) (S) 47 O 19 SI(1.0) 0.1 (S) 48 O 20 SI(1.0) -0.1 (S) 49 O 21 SI(1.0) 0.1 (S) 50 O 22 SI(1.0) 0.0 173 1197.6631 (AG ) (S) 47 O 19 SI(1.0) 0.2 (S) 48 O 20 SI(1.0) -0.2 (S) 49 O 21 SI(1.0) 0.2 (S) 50 O 22 SI(1.0) 0.0 174 1203.0469 (B1G) (S) 47 O 19 SI(1.0) 0.1 (S) 48 O 20 SI(1.0) -0.1 (S) 49 O 21 SI(1.0) 0.1 (S) 50 O 22 SI(1.0) 0.0 NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES FREQ(CM**-1) -7.26 -5.58 -5.49 70.49 103.64 105.34 AT. 1 FE X 0.0000 0.1272 0.0000 0.0125 0.0000 -0.0174 Y 0.1104 0.0000 0.0005 0.0000 0.0205 0.0000 Z -0.0010 0.0000 0.1282 0.0000 -0.0269 0.0000 AT. 2 FE X 0.0000 0.1272 0.0000 -0.0125 0.0000 -0.0174 Y 0.1104 0.0000 -0.0005 0.0000 0.0205 0.0000 Z 0.0010 0.0000 0.1282 0.0000 0.0269 0.0000 AT. 3 FE X 0.0000 0.1272 0.0000 -0.0125 0.0000 0.0174 Y 0.1104 0.0000 0.0005 0.0000 -0.0205 0.0000 Z -0.0010 0.0000 0.1282 0.0000 0.0269 0.0000 AT. 4 FE X 0.0000 0.1272 0.0000 0.0125 0.0000 0.0174 Y 0.1104 0.0000 -0.0005 0.0000 -0.0205 0.0000 Z 0.0010 0.0000 0.1282 0.0000 -0.0269 0.0000 AT. 5 AL X -0.0017 0.1295 0.0000 0.0000 -0.0249 0.0262 Y 0.1124 -0.0009 0.0000 0.0000 0.0089 0.0288 Z 0.0000 0.0000 0.1302 0.0105 0.0000 0.0000 AT. 6 AL X 0.0017 0.1295 0.0000 0.0000 0.0249 0.0262 Y 0.1124 0.0009 0.0000 0.0000 0.0089 -0.0288 Z 0.0000 0.0000 0.1302 -0.0105 0.0000 0.0000 AT. 7 AL X -0.0017 0.1295 0.0000 0.0000 0.0249 -0.0262 Y 0.1124 -0.0009 0.0000 0.0000 -0.0089 -0.0288 Z 0.0000 0.0000 0.1302 -0.0105 0.0000 0.0000 AT. 8 AL X 0.0017 0.1295 0.0000 0.0000 -0.0249 -0.0262 Y 0.1124 0.0009 0.0000 0.0000 -0.0089 0.0288 Z 0.0000 0.0000 0.1302 0.0105 0.0000 0.0000 AT. 9 AL X -0.0011 0.1261 0.0000 0.0113 0.0000 0.0000 Y 0.1127 0.0001 0.0000 -0.0099 0.0000 0.0000 Z 0.0000 0.0000 0.1302 0.0000 -0.0231 -0.0011 AT. 10 AL X -0.0011 0.1261 0.0000 -0.0113 0.0000 0.0000 Y 0.1127 0.0001 0.0000 0.0099 0.0000 0.0000 Z 0.0000 0.0000 0.1302 0.0000 0.0231 0.0011 AT. 11 AL X 0.0011 0.1261 0.0000 0.0113 0.0000 0.0000 Y 0.1127 -0.0001 0.0000 0.0099 0.0000 0.0000 Z 0.0000 0.0000 0.1302 0.0000 -0.0231 0.0011 AT. 12 AL X 0.0011 0.1261 0.0000 -0.0113 0.0000 0.0000 Y 0.1127 -0.0001 0.0000 -0.0099 0.0000 0.0000 Z 0.0000 0.0000 0.1302 0.0000 0.0231 -0.0011 AT. 13 SI X 0.0000 0.1289 0.0000 0.0000 0.0000 -0.0221 Y 0.1135 0.0000 0.0000 0.0000 -0.0402 0.0000 Z 0.0000 0.0000 0.1307 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.1289 0.0000 0.0000 0.0000 0.0221 Y 0.1135 0.0000 0.0000 0.0000 0.0402 0.0000 Z 0.0000 0.0000 0.1307 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 0.1296 0.0000 0.0344 0.0000 0.0000 Y 0.1138 0.0000 0.0000 0.0136 0.0000 0.0000 Z 0.0000 0.0000 0.1318 0.0000 -0.0201 0.0263 AT. 16 SI X 0.0000 0.1296 0.0000 -0.0344 0.0000 0.0000 Y 0.1138 0.0000 0.0000 -0.0136 0.0000 0.0000 Z 0.0000 0.0000 0.1318 0.0000 0.0201 -0.0263 AT. 17 SI X 0.0000 0.1296 0.0000 0.0344 0.0000 0.0000 Y 0.1138 0.0000 0.0000 -0.0136 0.0000 0.0000 Z 0.0000 0.0000 0.1318 0.0000 -0.0201 -0.0263 AT. 18 SI X 0.0000 0.1296 0.0000 -0.0344 0.0000 0.0000 Y 0.1138 0.0000 0.0000 0.0136 0.0000 0.0000 Z 0.0000 0.0000 0.1318 0.0000 0.0201 0.0263 AT. 19 SI X -0.0009 0.1296 0.0000 -0.0254 0.0000 0.0000 Y 0.1125 -0.0009 0.0000 0.0452 0.0000 0.0000 Z 0.0000 0.0000 0.1315 0.0000 0.0180 0.0295 AT. 20 SI X -0.0009 0.1296 0.0000 0.0254 0.0000 0.0000 Y 0.1125 -0.0009 0.0000 -0.0452 0.0000 0.0000 Z 0.0000 0.0000 0.1315 0.0000 -0.0180 -0.0295 AT. 21 SI X 0.0009 0.1296 0.0000 -0.0254 0.0000 0.0000 Y 0.1125 0.0009 0.0000 -0.0452 0.0000 0.0000 Z 0.0000 0.0000 0.1315 0.0000 0.0180 -0.0295 AT. 22 SI X 0.0009 0.1296 0.0000 0.0254 0.0000 0.0000 Y 0.1125 0.0009 0.0000 0.0452 0.0000 0.0000 Z 0.0000 0.0000 0.1315 0.0000 -0.0180 0.0295 AT. 23 O X -0.0017 0.1293 0.0022 0.0381 0.0250 0.0124 Y 0.1150 0.0001 -0.0010 0.0046 0.0115 -0.0199 Z -0.0014 -0.0006 0.1337 -0.0036 -0.0042 -0.0136 AT. 24 O X -0.0017 0.1293 -0.0022 -0.0381 0.0250 0.0124 Y 0.1150 0.0001 0.0010 -0.0046 0.0115 -0.0199 Z 0.0014 0.0006 0.1337 -0.0036 0.0042 0.0136 AT. 25 O X 0.0017 0.1293 -0.0022 0.0381 -0.0250 0.0124 Y 0.1150 -0.0001 -0.0010 -0.0046 0.0115 0.0199 Z -0.0014 0.0006 0.1337 0.0036 -0.0042 0.0136 AT. 26 O X 0.0017 0.1293 0.0022 -0.0381 -0.0250 0.0124 Y 0.1150 -0.0001 0.0010 0.0046 0.0115 0.0199 Z 0.0014 -0.0006 0.1337 0.0036 0.0042 -0.0136 AT. 27 O X -0.0017 0.1293 0.0022 -0.0381 -0.0250 -0.0124 Y 0.1150 0.0001 -0.0010 -0.0046 -0.0115 0.0199 Z -0.0014 -0.0006 0.1337 0.0036 0.0042 0.0136 AT. 28 O X -0.0017 0.1293 -0.0022 0.0381 -0.0250 -0.0124 Y 0.1150 0.0001 0.0010 0.0046 -0.0115 0.0199 Z 0.0014 0.0006 0.1337 0.0036 -0.0042 -0.0136 AT. 29 O X 0.0017 0.1293 -0.0022 -0.0381 0.0250 -0.0124 Y 0.1150 -0.0001 -0.0010 0.0046 -0.0115 -0.0199 Z -0.0014 0.0006 0.1337 -0.0036 0.0042 -0.0136 AT. 30 O X 0.0017 0.1293 0.0022 0.0381 0.0250 -0.0124 Y 0.1150 -0.0001 0.0010 -0.0046 -0.0115 -0.0199 Z 0.0014 -0.0006 0.1337 -0.0036 -0.0042 0.0136 AT. 31 O X 0.0012 0.1287 0.0009 -0.0013 -0.0037 -0.0217 Y 0.1122 0.0010 0.0005 0.0016 -0.0311 0.0058 Z 0.0001 -0.0005 0.1279 0.0012 -0.0002 -0.0058 AT. 32 O X 0.0012 0.1287 -0.0009 0.0013 -0.0037 -0.0217 Y 0.1122 0.0010 -0.0005 -0.0016 -0.0311 0.0058 Z -0.0001 0.0005 0.1279 0.0012 0.0002 0.0058 AT. 33 O X -0.0012 0.1287 -0.0009 -0.0013 0.0037 -0.0217 Y 0.1122 -0.0010 0.0005 -0.0016 -0.0311 -0.0058 Z 0.0001 0.0005 0.1279 -0.0012 -0.0002 0.0058 AT. 34 O X -0.0012 0.1287 0.0009 0.0013 0.0037 -0.0217 Y 0.1122 -0.0010 -0.0005 0.0016 -0.0311 -0.0058 Z -0.0001 -0.0005 0.1279 -0.0012 0.0002 -0.0058 AT. 35 O X 0.0012 0.1287 0.0009 0.0013 0.0037 0.0217 Y 0.1122 0.0010 0.0005 -0.0016 0.0311 -0.0058 Z 0.0001 -0.0005 0.1279 -0.0012 0.0002 0.0058 AT. 36 O X 0.0012 0.1287 -0.0009 -0.0013 0.0037 0.0217 Y 0.1122 0.0010 -0.0005 0.0016 0.0311 -0.0058 Z -0.0001 0.0005 0.1279 -0.0012 -0.0002 -0.0058 AT. 37 O X -0.0012 0.1287 -0.0009 0.0013 -0.0037 0.0217 Y 0.1122 -0.0010 0.0005 0.0016 0.0311 0.0058 Z 0.0001 0.0005 0.1279 0.0012 0.0002 -0.0058 AT. 38 O X -0.0012 0.1287 0.0009 -0.0013 -0.0037 0.0217 Y 0.1122 -0.0010 -0.0005 -0.0016 0.0311 0.0058 Z -0.0001 -0.0005 0.1279 0.0012 -0.0002 0.0058 AT. 39 O X 0.0008 0.1310 -0.0002 0.0334 -0.0086 0.0178 Y 0.1151 0.0004 -0.0016 0.0313 0.0136 0.0250 Z -0.0006 -0.0002 0.1319 -0.0048 -0.0199 0.0076 AT. 40 O X 0.0008 0.1310 0.0002 -0.0334 -0.0086 0.0178 Y 0.1151 0.0004 0.0016 -0.0313 0.0136 0.0250 Z 0.0006 0.0002 0.1319 -0.0048 0.0199 -0.0076 AT. 41 O X -0.0008 0.1310 0.0002 0.0334 0.0086 0.0178 Y 0.1151 -0.0004 -0.0016 -0.0313 0.0136 -0.0250 Z -0.0006 0.0002 0.1319 0.0048 -0.0199 -0.0076 AT. 42 O X -0.0008 0.1310 -0.0002 -0.0334 0.0086 0.0178 Y 0.1151 -0.0004 0.0016 0.0313 0.0136 -0.0250 Z 0.0006 -0.0002 0.1319 0.0048 0.0199 0.0076 AT. 43 O X 0.0008 0.1310 -0.0002 -0.0334 0.0086 -0.0178 Y 0.1151 0.0004 -0.0016 -0.0313 -0.0136 -0.0250 Z -0.0006 -0.0002 0.1319 0.0048 0.0199 -0.0076 AT. 44 O X 0.0008 0.1310 0.0002 0.0334 0.0086 -0.0178 Y 0.1151 0.0004 0.0016 0.0313 -0.0136 -0.0250 Z 0.0006 0.0002 0.1319 0.0048 -0.0199 0.0076 AT. 45 O X -0.0008 0.1310 0.0002 -0.0334 -0.0086 -0.0178 Y 0.1151 -0.0004 -0.0016 0.0313 -0.0136 0.0250 Z -0.0006 0.0002 0.1319 -0.0048 0.0199 0.0076 AT. 46 O X -0.0008 0.1310 -0.0002 0.0334 -0.0086 -0.0178 Y 0.1151 -0.0004 0.0016 -0.0313 -0.0136 0.0250 Z 0.0006 -0.0002 0.1319 -0.0048 -0.0199 -0.0076 AT. 47 O X -0.0006 0.1290 0.0000 -0.0290 0.0000 0.0000 Y 0.1117 -0.0031 0.0000 0.0672 0.0000 0.0000 Z 0.0000 0.0000 0.1269 0.0000 0.0359 0.0474 AT. 48 O X -0.0006 0.1290 0.0000 0.0290 0.0000 0.0000 Y 0.1117 -0.0031 0.0000 -0.0672 0.0000 0.0000 Z 0.0000 0.0000 0.1269 0.0000 -0.0359 -0.0474 AT. 49 O X 0.0006 0.1290 0.0000 -0.0290 0.0000 0.0000 Y 0.1117 0.0031 0.0000 -0.0672 0.0000 0.0000 Z 0.0000 0.0000 0.1269 0.0000 0.0359 -0.0474 AT. 50 O X 0.0006 0.1290 0.0000 0.0290 0.0000 0.0000 Y 0.1117 0.0031 0.0000 0.0672 0.0000 0.0000 Z 0.0000 0.0000 0.1269 0.0000 -0.0359 0.0474 AT. 51 O X 0.0024 0.1322 0.0000 0.0600 0.0000 0.0000 Y 0.1174 0.0034 0.0000 0.0385 0.0000 0.0000 Z 0.0000 0.0000 0.1297 0.0000 -0.0562 0.0207 AT. 52 O X 0.0024 0.1322 0.0000 -0.0600 0.0000 0.0000 Y 0.1174 0.0034 0.0000 -0.0385 0.0000 0.0000 Z 0.0000 0.0000 0.1297 0.0000 0.0562 -0.0207 AT. 53 O X -0.0024 0.1322 0.0000 0.0600 0.0000 0.0000 Y 0.1174 -0.0034 0.0000 -0.0385 0.0000 0.0000 Z 0.0000 0.0000 0.1297 0.0000 -0.0562 -0.0207 AT. 54 O X -0.0024 0.1322 0.0000 -0.0600 0.0000 0.0000 Y 0.1174 -0.0034 0.0000 0.0385 0.0000 0.0000 Z 0.0000 0.0000 0.1297 0.0000 0.0562 0.0207 AT. 55 O X -0.0034 0.1315 0.0000 0.0098 0.0000 0.0000 Y 0.1163 -0.0008 0.0000 0.0270 0.0000 0.0000 Z 0.0000 0.0000 0.1285 0.0000 -0.0119 0.0623 AT. 56 O X -0.0034 0.1315 0.0000 -0.0098 0.0000 0.0000 Y 0.1163 -0.0008 0.0000 -0.0270 0.0000 0.0000 Z 0.0000 0.0000 0.1285 0.0000 0.0119 -0.0623 AT. 57 O X 0.0034 0.1315 0.0000 0.0098 0.0000 0.0000 Y 0.1163 0.0008 0.0000 -0.0270 0.0000 0.0000 Z 0.0000 0.0000 0.1285 0.0000 -0.0119 -0.0623 AT. 58 O X 0.0034 0.1315 0.0000 -0.0098 0.0000 0.0000 Y 0.1163 0.0008 0.0000 0.0270 0.0000 0.0000 Z 0.0000 0.0000 0.1285 0.0000 0.0119 0.0623 FREQ(CM**-1) 118.16 118.60 122.74 133.09 133.85 135.55 AT. 1 FE X 0.0000 0.0000 0.0001 0.0000 0.0000 0.0399 Y 0.0107 -0.0018 0.0000 -0.0148 -0.0311 0.0000 Z 0.0456 -0.0026 0.0000 0.0062 0.0065 0.0000 AT. 2 FE X 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0399 Y 0.0107 0.0018 0.0000 0.0148 -0.0311 0.0000 Z -0.0456 -0.0026 0.0000 0.0062 -0.0065 0.0000 AT. 3 FE X 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0399 Y -0.0107 -0.0018 0.0000 0.0148 0.0311 0.0000 Z -0.0456 -0.0026 0.0000 -0.0062 -0.0065 0.0000 AT. 4 FE X 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0399 Y -0.0107 0.0018 0.0000 -0.0148 0.0311 0.0000 Z 0.0456 -0.0026 0.0000 -0.0062 0.0065 0.0000 AT. 5 AL X -0.0233 0.0000 0.0000 0.0000 0.0044 0.0171 Y -0.0013 0.0000 0.0000 0.0000 -0.0184 -0.0081 Z 0.0000 0.0269 -0.0455 -0.0072 0.0000 0.0000 AT. 6 AL X 0.0233 0.0000 0.0000 0.0000 -0.0044 0.0171 Y -0.0013 0.0000 0.0000 0.0000 -0.0184 0.0081 Z 0.0000 0.0269 0.0455 -0.0072 0.0000 0.0000 AT. 7 AL X 0.0233 0.0000 0.0000 0.0000 -0.0044 -0.0171 Y 0.0013 0.0000 0.0000 0.0000 0.0184 0.0081 Z 0.0000 0.0269 -0.0455 0.0072 0.0000 0.0000 AT. 8 AL X -0.0233 0.0000 0.0000 0.0000 0.0044 -0.0171 Y 0.0013 0.0000 0.0000 0.0000 0.0184 -0.0081 Z 0.0000 0.0269 0.0455 0.0072 0.0000 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0341 0.0000 0.0000 Z -0.0195 -0.0350 0.0024 0.0000 -0.0219 -0.0022 AT. 10 AL X 0.0000 0.0000 0.0000 -0.0148 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0341 0.0000 0.0000 Z 0.0195 -0.0350 0.0024 0.0000 0.0219 0.0022 AT. 11 AL X 0.0000 0.0000 0.0000 -0.0148 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0341 0.0000 0.0000 Z -0.0195 -0.0350 -0.0024 0.0000 -0.0219 0.0022 AT. 12 AL X 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0341 0.0000 0.0000 Z 0.0195 -0.0350 -0.0024 0.0000 0.0219 -0.0022 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0298 Y -0.0006 0.0000 0.0000 0.0000 -0.0220 0.0000 Z 0.0000 -0.0528 0.0000 0.0133 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 Y 0.0006 0.0000 0.0000 0.0000 0.0220 0.0000 Z 0.0000 -0.0528 0.0000 -0.0133 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 -0.0122 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 Z 0.0049 0.0141 -0.0289 0.0000 -0.0129 0.0117 AT. 16 SI X 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 Z -0.0049 0.0141 -0.0289 0.0000 0.0129 -0.0117 AT. 17 SI X 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 Z 0.0049 0.0141 0.0289 0.0000 -0.0129 -0.0117 AT. 18 SI X 0.0000 0.0000 0.0000 -0.0122 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 Z -0.0049 0.0141 0.0289 0.0000 0.0129 0.0117 AT. 19 SI X 0.0000 0.0000 0.0000 -0.0212 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 Z -0.0032 0.0183 0.0276 0.0000 0.0031 0.0142 AT. 20 SI X 0.0000 0.0000 0.0000 0.0212 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0086 0.0000 0.0000 Z 0.0032 0.0183 0.0276 0.0000 -0.0031 -0.0142 AT. 21 SI X 0.0000 0.0000 0.0000 0.0212 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 Z -0.0032 0.0183 -0.0276 0.0000 0.0031 -0.0142 AT. 22 SI X 0.0000 0.0000 0.0000 -0.0212 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0086 0.0000 0.0000 Z 0.0032 0.0183 -0.0276 0.0000 -0.0031 0.0142 AT. 23 O X 0.0190 0.0183 0.0133 0.0098 -0.0207 0.0284 Y -0.0145 0.0016 0.0072 -0.0081 0.0033 0.0030 Z 0.0204 0.0269 0.0356 0.0013 -0.0290 0.0074 AT. 24 O X 0.0190 -0.0183 -0.0133 -0.0098 -0.0207 0.0284 Y -0.0145 -0.0016 -0.0072 0.0081 0.0033 0.0030 Z -0.0204 0.0269 0.0356 0.0013 0.0290 -0.0074 AT. 25 O X -0.0190 -0.0183 0.0133 -0.0098 0.0207 0.0284 Y -0.0145 0.0016 -0.0072 -0.0081 0.0033 -0.0030 Z 0.0204 0.0269 -0.0356 0.0013 -0.0290 -0.0074 AT. 26 O X -0.0190 0.0183 -0.0133 0.0098 0.0207 0.0284 Y -0.0145 -0.0016 0.0072 0.0081 0.0033 -0.0030 Z -0.0204 0.0269 -0.0356 0.0013 0.0290 0.0074 AT. 27 O X -0.0190 0.0183 0.0133 -0.0098 0.0207 -0.0284 Y 0.0145 0.0016 0.0072 0.0081 -0.0033 -0.0030 Z -0.0204 0.0269 0.0356 -0.0013 0.0290 -0.0074 AT. 28 O X -0.0190 -0.0183 -0.0133 0.0098 0.0207 -0.0284 Y 0.0145 -0.0016 -0.0072 -0.0081 -0.0033 -0.0030 Z 0.0204 0.0269 0.0356 -0.0013 -0.0290 0.0074 AT. 29 O X 0.0190 -0.0183 0.0133 0.0098 -0.0207 -0.0284 Y 0.0145 0.0016 -0.0072 0.0081 -0.0033 0.0030 Z -0.0204 0.0269 -0.0356 -0.0013 0.0290 0.0074 AT. 30 O X 0.0190 0.0183 -0.0133 -0.0098 -0.0207 -0.0284 Y 0.0145 -0.0016 0.0072 -0.0081 -0.0033 0.0030 Z 0.0204 0.0269 -0.0356 -0.0013 -0.0290 -0.0074 AT. 31 O X 0.0129 -0.0161 0.0021 -0.0134 0.0047 0.0245 Y 0.0048 0.0154 -0.0051 0.0234 -0.0197 -0.0185 Z -0.0201 -0.0472 0.0026 0.0064 -0.0064 0.0198 AT. 32 O X 0.0129 0.0161 -0.0021 0.0134 0.0047 0.0245 Y 0.0048 -0.0154 0.0051 -0.0234 -0.0197 -0.0185 Z 0.0201 -0.0472 0.0026 0.0064 0.0064 -0.0198 AT. 33 O X -0.0129 0.0161 0.0021 0.0134 -0.0047 0.0245 Y 0.0048 0.0154 0.0051 0.0234 -0.0197 0.0185 Z -0.0201 -0.0472 -0.0026 0.0064 -0.0064 -0.0198 AT. 34 O X -0.0129 -0.0161 -0.0021 -0.0134 -0.0047 0.0245 Y 0.0048 -0.0154 -0.0051 -0.0234 -0.0197 0.0185 Z 0.0201 -0.0472 -0.0026 0.0064 0.0064 0.0198 AT. 35 O X -0.0129 -0.0161 0.0021 0.0134 -0.0047 -0.0245 Y -0.0048 0.0154 -0.0051 -0.0234 0.0197 0.0185 Z 0.0201 -0.0472 0.0026 -0.0064 0.0064 -0.0198 AT. 36 O X -0.0129 0.0161 -0.0021 -0.0134 -0.0047 -0.0245 Y -0.0048 -0.0154 0.0051 0.0234 0.0197 0.0185 Z -0.0201 -0.0472 0.0026 -0.0064 -0.0064 0.0198 AT. 37 O X 0.0129 0.0161 0.0021 -0.0134 0.0047 -0.0245 Y -0.0048 0.0154 0.0051 -0.0234 0.0197 -0.0185 Z 0.0201 -0.0472 -0.0026 -0.0064 0.0064 0.0198 AT. 38 O X 0.0129 -0.0161 -0.0021 0.0134 0.0047 -0.0245 Y -0.0048 -0.0154 -0.0051 0.0234 0.0197 -0.0185 Z -0.0201 -0.0472 -0.0026 -0.0064 -0.0064 -0.0198 AT. 39 O X -0.0254 0.0027 0.0053 -0.0068 -0.0174 0.0076 Y 0.0095 -0.0064 0.0237 -0.0167 -0.0293 -0.0043 Z 0.0107 0.0194 -0.0418 -0.0023 0.0208 0.0126 AT. 40 O X -0.0254 -0.0027 -0.0053 0.0068 -0.0174 0.0076 Y 0.0095 0.0064 -0.0237 0.0167 -0.0293 -0.0043 Z -0.0107 0.0194 -0.0418 -0.0023 -0.0208 -0.0126 AT. 41 O X 0.0254 -0.0027 0.0053 0.0068 0.0174 0.0076 Y 0.0095 -0.0064 -0.0237 -0.0167 -0.0293 0.0043 Z 0.0107 0.0194 0.0418 -0.0023 0.0208 -0.0126 AT. 42 O X 0.0254 0.0027 -0.0053 -0.0068 0.0174 0.0076 Y 0.0095 0.0064 0.0237 0.0167 -0.0293 0.0043 Z -0.0107 0.0194 0.0418 -0.0023 -0.0208 0.0126 AT. 43 O X 0.0254 0.0027 0.0053 0.0068 0.0174 -0.0076 Y -0.0095 -0.0064 0.0237 0.0167 0.0293 0.0043 Z -0.0107 0.0194 -0.0418 0.0023 -0.0208 -0.0126 AT. 44 O X 0.0254 -0.0027 -0.0053 -0.0068 0.0174 -0.0076 Y -0.0095 0.0064 -0.0237 -0.0167 0.0293 0.0043 Z 0.0107 0.0194 -0.0418 0.0023 0.0208 0.0126 AT. 45 O X -0.0254 -0.0027 0.0053 -0.0068 -0.0174 -0.0076 Y -0.0095 -0.0064 -0.0237 0.0167 0.0293 -0.0043 Z -0.0107 0.0194 0.0418 0.0023 -0.0208 0.0126 AT. 46 O X -0.0254 0.0027 -0.0053 0.0068 -0.0174 -0.0076 Y -0.0095 0.0064 0.0237 -0.0167 0.0293 -0.0043 Z 0.0107 0.0194 0.0418 0.0023 0.0208 -0.0126 AT. 47 O X 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0281 0.0000 0.0000 Z 0.0341 0.0137 0.0268 0.0000 0.0329 0.0084 AT. 48 O X 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 Z -0.0341 0.0137 0.0268 0.0000 -0.0329 -0.0084 AT. 49 O X 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0281 0.0000 0.0000 Z 0.0341 0.0137 -0.0268 0.0000 0.0329 -0.0084 AT. 50 O X 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 Z -0.0341 0.0137 -0.0268 0.0000 -0.0329 0.0084 AT. 51 O X 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0398 0.0000 0.0000 Z -0.0038 -0.0189 -0.0114 0.0000 -0.0177 0.0318 AT. 52 O X 0.0000 0.0000 0.0000 -0.0170 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0398 0.0000 0.0000 Z 0.0038 -0.0189 -0.0114 0.0000 0.0177 -0.0318 AT. 53 O X 0.0000 0.0000 0.0000 -0.0170 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0398 0.0000 0.0000 Z -0.0038 -0.0189 0.0114 0.0000 -0.0177 -0.0318 AT. 54 O X 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0398 0.0000 0.0000 Z 0.0038 -0.0189 0.0114 0.0000 0.0177 0.0318 AT. 55 O X 0.0000 0.0000 0.0000 -0.0586 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0213 0.0000 0.0000 Z -0.0242 0.0147 -0.0208 0.0000 0.0180 0.0190 AT. 56 O X 0.0000 0.0000 0.0000 0.0586 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0000 Z 0.0242 0.0147 -0.0208 0.0000 -0.0180 -0.0190 AT. 57 O X 0.0000 0.0000 0.0000 0.0586 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0213 0.0000 0.0000 Z -0.0242 0.0147 0.0208 0.0000 0.0180 -0.0190 AT. 58 O X 0.0000 0.0000 0.0000 -0.0586 0.0000 0.0000 Y 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0000 Z 0.0242 0.0147 0.0208 0.0000 -0.0180 0.0190 FREQ(CM**-1) 136.02 144.01 144.38 153.06 153.73 158.18 AT. 1 FE X 0.0000 0.0000 0.0000 0.0000 0.0181 0.0000 Y 0.0115 0.0104 -0.0010 -0.0040 0.0000 0.0268 Z 0.0141 -0.0528 0.0552 0.0512 0.0000 -0.0101 AT. 2 FE X 0.0000 0.0000 0.0000 0.0000 0.0181 0.0000 Y 0.0115 0.0104 0.0010 0.0040 0.0000 0.0268 Z -0.0141 0.0528 0.0552 0.0512 0.0000 0.0101 AT. 3 FE X 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0000 Y 0.0115 0.0104 0.0010 -0.0040 0.0000 -0.0268 Z 0.0141 -0.0528 -0.0552 0.0512 0.0000 0.0101 AT. 4 FE X 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0000 Y 0.0115 0.0104 -0.0010 0.0040 0.0000 -0.0268 Z -0.0141 0.0528 -0.0552 0.0512 0.0000 -0.0101 AT. 5 AL X -0.0382 -0.0117 0.0000 0.0000 0.0115 -0.0110 Y -0.0107 0.0008 0.0000 0.0000 -0.0037 0.0104 Z 0.0000 0.0000 -0.0125 -0.0134 0.0000 0.0000 AT. 6 AL X 0.0382 0.0117 0.0000 0.0000 0.0115 0.0110 Y -0.0107 0.0008 0.0000 0.0000 0.0037 0.0104 Z 0.0000 0.0000 -0.0125 -0.0134 0.0000 0.0000 AT. 7 AL X -0.0382 -0.0117 0.0000 0.0000 -0.0115 0.0110 Y -0.0107 0.0008 0.0000 0.0000 0.0037 -0.0104 Z 0.0000 0.0000 0.0125 -0.0134 0.0000 0.0000 AT. 8 AL X 0.0382 0.0117 0.0000 0.0000 -0.0115 -0.0110 Y -0.0107 0.0008 0.0000 0.0000 -0.0037 -0.0104 Z 0.0000 0.0000 0.0125 -0.0134 0.0000 0.0000 AT. 9 AL X 0.0008 0.0063 0.0127 0.0000 0.0000 0.0000 Y 0.0080 0.0097 -0.0038 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0105 0.0081 0.0056 AT. 10 AL X 0.0008 0.0063 -0.0127 0.0000 0.0000 0.0000 Y 0.0080 0.0097 0.0038 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0105 -0.0081 -0.0056 AT. 11 AL X -0.0008 -0.0063 -0.0127 0.0000 0.0000 0.0000 Y 0.0080 0.0097 -0.0038 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0105 -0.0081 0.0056 AT. 12 AL X -0.0008 -0.0063 0.0127 0.0000 0.0000 0.0000 Y 0.0080 0.0097 0.0038 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0105 0.0081 -0.0056 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 Y 0.0221 0.0002 0.0000 0.0000 0.0000 0.0251 Z 0.0000 0.0000 -0.0082 -0.0163 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0000 Y 0.0221 0.0002 0.0000 0.0000 0.0000 -0.0251 Z 0.0000 0.0000 0.0082 -0.0163 0.0000 0.0000 AT. 15 SI X -0.0117 -0.0133 0.0106 0.0000 0.0000 0.0000 Y -0.0062 -0.0055 -0.0126 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0071 -0.0006 -0.0068 AT. 16 SI X -0.0117 -0.0133 -0.0106 0.0000 0.0000 0.0000 Y -0.0062 -0.0055 0.0126 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0071 0.0006 0.0068 AT. 17 SI X 0.0117 0.0133 -0.0106 0.0000 0.0000 0.0000 Y -0.0062 -0.0055 -0.0126 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0071 0.0006 -0.0068 AT. 18 SI X 0.0117 0.0133 0.0106 0.0000 0.0000 0.0000 Y -0.0062 -0.0055 0.0126 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0071 -0.0006 0.0068 AT. 19 SI X 0.0195 0.0113 -0.0057 0.0000 0.0000 0.0000 Y -0.0122 -0.0109 -0.0105 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0101 -0.0065 -0.0003 AT. 20 SI X 0.0195 0.0113 0.0057 0.0000 0.0000 0.0000 Y -0.0122 -0.0109 0.0105 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0101 0.0065 0.0003 AT. 21 SI X -0.0195 -0.0113 0.0057 0.0000 0.0000 0.0000 Y -0.0122 -0.0109 -0.0105 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0101 0.0065 -0.0003 AT. 22 SI X -0.0195 -0.0113 -0.0057 0.0000 0.0000 0.0000 Y -0.0122 -0.0109 0.0105 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0101 -0.0065 0.0003 AT. 23 O X 0.0157 0.0123 -0.0076 0.0060 -0.0045 -0.0201 Y -0.0147 0.0017 -0.0083 -0.0054 0.0050 0.0235 Z 0.0036 -0.0027 0.0021 -0.0027 -0.0035 -0.0253 AT. 24 O X 0.0157 0.0123 0.0076 -0.0060 -0.0045 -0.0201 Y -0.0147 0.0017 0.0083 0.0054 0.0050 0.0235 Z -0.0036 0.0027 0.0021 -0.0027 0.0035 0.0253 AT. 25 O X -0.0157 -0.0123 0.0076 -0.0060 -0.0045 0.0201 Y -0.0147 0.0017 -0.0083 -0.0054 -0.0050 0.0235 Z 0.0036 -0.0027 0.0021 -0.0027 0.0035 -0.0253 AT. 26 O X -0.0157 -0.0123 -0.0076 0.0060 -0.0045 0.0201 Y -0.0147 0.0017 0.0083 0.0054 -0.0050 0.0235 Z -0.0036 0.0027 0.0021 -0.0027 -0.0035 0.0253 AT. 27 O X 0.0157 0.0123 0.0076 0.0060 0.0045 0.0201 Y -0.0147 0.0017 0.0083 -0.0054 -0.0050 -0.0235 Z 0.0036 -0.0027 -0.0021 -0.0027 0.0035 0.0253 AT. 28 O X 0.0157 0.0123 -0.0076 -0.0060 0.0045 0.0201 Y -0.0147 0.0017 -0.0083 0.0054 -0.0050 -0.0235 Z -0.0036 0.0027 -0.0021 -0.0027 -0.0035 -0.0253 AT. 29 O X -0.0157 -0.0123 -0.0076 -0.0060 0.0045 -0.0201 Y -0.0147 0.0017 0.0083 -0.0054 0.0050 -0.0235 Z 0.0036 -0.0027 -0.0021 -0.0027 -0.0035 0.0253 AT. 30 O X -0.0157 -0.0123 0.0076 0.0060 0.0045 -0.0201 Y -0.0147 0.0017 -0.0083 0.0054 0.0050 -0.0235 Z -0.0036 0.0027 -0.0021 -0.0027 0.0035 -0.0253 AT. 31 O X 0.0092 -0.0050 -0.0037 -0.0008 0.0122 0.0095 Y 0.0190 0.0036 -0.0052 -0.0053 0.0388 0.0263 Z -0.0072 0.0049 0.0041 -0.0071 -0.0349 -0.0125 AT. 32 O X 0.0092 -0.0050 0.0037 0.0008 0.0122 0.0095 Y 0.0190 0.0036 0.0052 0.0053 0.0388 0.0263 Z 0.0072 -0.0049 0.0041 -0.0071 0.0349 0.0125 AT. 33 O X -0.0092 0.0050 0.0037 0.0008 0.0122 -0.0095 Y 0.0190 0.0036 -0.0052 -0.0053 -0.0388 0.0263 Z -0.0072 0.0049 0.0041 -0.0071 0.0349 -0.0125 AT. 34 O X -0.0092 0.0050 -0.0037 -0.0008 0.0122 -0.0095 Y 0.0190 0.0036 0.0052 0.0053 -0.0388 0.0263 Z 0.0072 -0.0049 0.0041 -0.0071 -0.0349 0.0125 AT. 35 O X 0.0092 -0.0050 0.0037 -0.0008 -0.0122 -0.0095 Y 0.0190 0.0036 0.0052 -0.0053 -0.0388 -0.0263 Z -0.0072 0.0049 -0.0041 -0.0071 0.0349 0.0125 AT. 36 O X 0.0092 -0.0050 -0.0037 0.0008 -0.0122 -0.0095 Y 0.0190 0.0036 -0.0052 0.0053 -0.0388 -0.0263 Z 0.0072 -0.0049 -0.0041 -0.0071 -0.0349 -0.0125 AT. 37 O X -0.0092 0.0050 -0.0037 0.0008 -0.0122 0.0095 Y 0.0190 0.0036 0.0052 -0.0053 0.0388 -0.0263 Z -0.0072 0.0049 -0.0041 -0.0071 -0.0349 0.0125 AT. 38 O X -0.0092 0.0050 0.0037 -0.0008 -0.0122 0.0095 Y 0.0190 0.0036 -0.0052 0.0053 0.0388 -0.0263 Z 0.0072 -0.0049 -0.0041 -0.0071 0.0349 -0.0125 AT. 39 O X -0.0357 -0.0096 -0.0060 -0.0081 0.0339 -0.0268 Y -0.0005 -0.0041 0.0078 -0.0073 0.0043 -0.0035 Z 0.0029 -0.0044 0.0025 -0.0029 -0.0264 0.0159 AT. 40 O X -0.0357 -0.0096 0.0060 0.0081 0.0339 -0.0268 Y -0.0005 -0.0041 -0.0078 0.0073 0.0043 -0.0035 Z -0.0029 0.0044 0.0025 -0.0029 0.0264 -0.0159 AT. 41 O X 0.0357 0.0096 0.0060 0.0081 0.0339 0.0268 Y -0.0005 -0.0041 0.0078 -0.0073 -0.0043 -0.0035 Z 0.0029 -0.0044 0.0025 -0.0029 0.0264 0.0159 AT. 42 O X 0.0357 0.0096 -0.0060 -0.0081 0.0339 0.0268 Y -0.0005 -0.0041 -0.0078 0.0073 -0.0043 -0.0035 Z -0.0029 0.0044 0.0025 -0.0029 -0.0264 -0.0159 AT. 43 O X -0.0357 -0.0096 0.0060 -0.0081 -0.0339 0.0268 Y -0.0005 -0.0041 -0.0078 -0.0073 -0.0043 0.0035 Z 0.0029 -0.0044 -0.0025 -0.0029 0.0264 -0.0159 AT. 44 O X -0.0357 -0.0096 -0.0060 0.0081 -0.0339 0.0268 Y -0.0005 -0.0041 0.0078 0.0073 -0.0043 0.0035 Z -0.0029 0.0044 -0.0025 -0.0029 -0.0264 0.0159 AT. 45 O X 0.0357 0.0096 -0.0060 0.0081 -0.0339 -0.0268 Y -0.0005 -0.0041 -0.0078 -0.0073 0.0043 0.0035 Z 0.0029 -0.0044 -0.0025 -0.0029 -0.0264 -0.0159 AT. 46 O X 0.0357 0.0096 0.0060 -0.0081 -0.0339 -0.0268 Y -0.0005 -0.0041 0.0078 0.0073 0.0043 0.0035 Z -0.0029 0.0044 -0.0025 -0.0029 0.0264 0.0159 AT. 47 O X 0.0222 0.0087 -0.0074 0.0000 0.0000 0.0000 Y -0.0467 0.0008 -0.0009 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0253 0.0253 0.0205 AT. 48 O X 0.0222 0.0087 0.0074 0.0000 0.0000 0.0000 Y -0.0467 0.0008 0.0009 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0253 -0.0253 -0.0205 AT. 49 O X -0.0222 -0.0087 0.0074 0.0000 0.0000 0.0000 Y -0.0467 0.0008 -0.0009 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0253 -0.0253 0.0205 AT. 50 O X -0.0222 -0.0087 -0.0074 0.0000 0.0000 0.0000 Y -0.0467 0.0008 0.0009 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0253 0.0253 -0.0205 AT. 51 O X 0.0089 -0.0192 0.0103 0.0000 0.0000 0.0000 Y 0.0166 -0.0159 -0.0096 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0177 -0.0126 0.0172 AT. 52 O X 0.0089 -0.0192 -0.0103 0.0000 0.0000 0.0000 Y 0.0166 -0.0159 0.0096 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0177 0.0126 -0.0172 AT. 53 O X -0.0089 0.0192 -0.0103 0.0000 0.0000 0.0000 Y 0.0166 -0.0159 -0.0096 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0177 0.0126 0.0172 AT. 54 O X -0.0089 0.0192 0.0103 0.0000 0.0000 0.0000 Y 0.0166 -0.0159 0.0096 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0177 -0.0126 -0.0172 AT. 55 O X -0.0263 0.0125 0.0075 0.0000 0.0000 0.0000 Y -0.0001 -0.0115 -0.0124 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0242 -0.0105 0.0139 AT. 56 O X -0.0263 0.0125 -0.0075 0.0000 0.0000 0.0000 Y -0.0001 -0.0115 0.0124 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0242 0.0105 -0.0139 AT. 57 O X 0.0263 -0.0125 -0.0075 0.0000 0.0000 0.0000 Y -0.0001 -0.0115 -0.0124 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0242 0.0105 0.0139 AT. 58 O X 0.0263 -0.0125 0.0075 0.0000 0.0000 0.0000 Y -0.0001 -0.0115 0.0124 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0242 -0.0105 -0.0139 FREQ(CM**-1) 162.52 165.30 165.70 166.65 171.43 172.12 AT. 1 FE X 0.0000 0.0298 0.0000 0.0112 -0.0160 0.0000 Y -0.0163 0.0000 0.0180 0.0000 0.0000 -0.0272 Z -0.0282 0.0000 0.0065 0.0000 0.0000 -0.0072 AT. 2 FE X 0.0000 0.0298 0.0000 -0.0112 -0.0160 0.0000 Y -0.0163 0.0000 0.0180 0.0000 0.0000 -0.0272 Z 0.0282 0.0000 -0.0065 0.0000 0.0000 0.0072 AT. 3 FE X 0.0000 0.0298 0.0000 -0.0112 -0.0160 0.0000 Y 0.0163 0.0000 0.0180 0.0000 0.0000 -0.0272 Z 0.0282 0.0000 0.0065 0.0000 0.0000 -0.0072 AT. 4 FE X 0.0000 0.0298 0.0000 0.0112 -0.0160 0.0000 Y 0.0163 0.0000 0.0180 0.0000 0.0000 -0.0272 Z -0.0282 0.0000 -0.0065 0.0000 0.0000 0.0072 AT. 5 AL X -0.0198 -0.0221 -0.0105 0.0000 0.0081 0.0056 Y -0.0226 -0.0212 0.0117 0.0000 0.0093 -0.0129 Z 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 AT. 6 AL X 0.0198 -0.0221 0.0105 0.0000 0.0081 -0.0056 Y -0.0226 0.0212 0.0117 0.0000 -0.0093 -0.0129 Z 0.0000 0.0000 0.0000 -0.0065 0.0000 0.0000 AT. 7 AL X 0.0198 -0.0221 -0.0105 0.0000 0.0081 0.0056 Y 0.0226 -0.0212 0.0117 0.0000 0.0093 -0.0129 Z 0.0000 0.0000 0.0000 -0.0065 0.0000 0.0000 AT. 8 AL X -0.0198 -0.0221 0.0105 0.0000 0.0081 -0.0056 Y 0.0226 0.0212 0.0117 0.0000 -0.0093 -0.0129 Z 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 AT. 9 AL X 0.0000 -0.0023 0.0237 -0.0070 0.0017 0.0157 Y 0.0000 -0.0108 -0.0113 -0.0253 -0.0158 0.0228 Z 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0000 -0.0023 0.0237 0.0070 0.0017 0.0157 Y 0.0000 -0.0108 -0.0113 0.0253 -0.0158 0.0228 Z -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0000 -0.0023 -0.0237 -0.0070 0.0017 -0.0157 Y 0.0000 0.0108 -0.0113 0.0253 0.0158 0.0228 Z 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X 0.0000 -0.0023 -0.0237 0.0070 0.0017 -0.0157 Y 0.0000 0.0108 -0.0113 -0.0253 0.0158 0.0228 Z -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0272 0.0000 0.0000 -0.0091 0.0000 Y 0.0189 0.0000 -0.0253 0.0000 0.0000 0.0314 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0272 0.0000 0.0000 -0.0091 0.0000 Y -0.0189 0.0000 -0.0253 0.0000 0.0000 0.0314 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 -0.0088 0.0287 0.0138 0.0004 0.0132 Y 0.0000 -0.0206 -0.0030 -0.0088 -0.0168 0.0016 Z -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X 0.0000 -0.0088 0.0287 -0.0138 0.0004 0.0132 Y 0.0000 -0.0206 -0.0030 0.0088 -0.0168 0.0016 Z 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X 0.0000 -0.0088 -0.0287 0.0138 0.0004 -0.0132 Y 0.0000 0.0206 -0.0030 0.0088 0.0168 0.0016 Z -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X 0.0000 -0.0088 -0.0287 -0.0138 0.0004 -0.0132 Y 0.0000 0.0206 -0.0030 -0.0088 0.0168 0.0016 Z 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X 0.0000 -0.0134 0.0221 0.0101 0.0140 0.0129 Y 0.0000 -0.0111 -0.0005 -0.0053 -0.0264 -0.0010 Z 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0000 -0.0134 0.0221 -0.0101 0.0140 0.0129 Y 0.0000 -0.0111 -0.0005 0.0053 -0.0264 -0.0010 Z -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0000 -0.0134 -0.0221 0.0101 0.0140 -0.0129 Y 0.0000 0.0111 -0.0005 0.0053 0.0264 -0.0010 Z 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X 0.0000 -0.0134 -0.0221 -0.0101 0.0140 -0.0129 Y 0.0000 0.0111 -0.0005 -0.0053 0.0264 -0.0010 Z -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 23 O X 0.0098 -0.0091 -0.0192 0.0080 -0.0067 -0.0151 Y -0.0303 0.0202 0.0086 -0.0050 -0.0019 -0.0106 Z 0.0105 -0.0008 0.0004 -0.0004 -0.0048 -0.0013 AT. 24 O X 0.0098 -0.0091 -0.0192 -0.0080 -0.0067 -0.0151 Y -0.0303 0.0202 0.0086 0.0050 -0.0019 -0.0106 Z -0.0105 0.0008 -0.0004 -0.0004 0.0048 0.0013 AT. 25 O X -0.0098 -0.0091 0.0192 0.0080 -0.0067 0.0151 Y -0.0303 -0.0202 0.0086 0.0050 0.0019 -0.0106 Z 0.0105 0.0008 0.0004 0.0004 0.0048 -0.0013 AT. 26 O X -0.0098 -0.0091 0.0192 -0.0080 -0.0067 0.0151 Y -0.0303 -0.0202 0.0086 -0.0050 0.0019 -0.0106 Z -0.0105 -0.0008 -0.0004 0.0004 -0.0048 0.0013 AT. 27 O X -0.0098 -0.0091 -0.0192 -0.0080 -0.0067 -0.0151 Y 0.0303 0.0202 0.0086 0.0050 -0.0019 -0.0106 Z -0.0105 -0.0008 0.0004 0.0004 -0.0048 -0.0013 AT. 28 O X -0.0098 -0.0091 -0.0192 0.0080 -0.0067 -0.0151 Y 0.0303 0.0202 0.0086 -0.0050 -0.0019 -0.0106 Z 0.0105 0.0008 -0.0004 0.0004 0.0048 0.0013 AT. 29 O X 0.0098 -0.0091 0.0192 -0.0080 -0.0067 0.0151 Y 0.0303 -0.0202 0.0086 -0.0050 0.0019 -0.0106 Z -0.0105 0.0008 0.0004 -0.0004 0.0048 -0.0013 AT. 30 O X 0.0098 -0.0091 0.0192 0.0080 -0.0067 0.0151 Y 0.0303 -0.0202 0.0086 0.0050 0.0019 -0.0106 Z 0.0105 -0.0008 -0.0004 -0.0004 -0.0048 0.0013 AT. 31 O X 0.0075 0.0187 -0.0124 -0.0084 -0.0112 -0.0010 Y 0.0131 0.0060 -0.0147 0.0118 0.0109 0.0239 Z -0.0028 0.0022 0.0037 0.0011 -0.0039 0.0024 AT. 32 O X 0.0075 0.0187 -0.0124 0.0084 -0.0112 -0.0010 Y 0.0131 0.0060 -0.0147 -0.0118 0.0109 0.0239 Z 0.0028 -0.0022 -0.0037 0.0011 0.0039 -0.0024 AT. 33 O X -0.0075 0.0187 0.0124 -0.0084 -0.0112 0.0010 Y 0.0131 -0.0060 -0.0147 -0.0118 -0.0109 0.0239 Z -0.0028 -0.0022 0.0037 -0.0011 0.0039 0.0024 AT. 34 O X -0.0075 0.0187 0.0124 0.0084 -0.0112 0.0010 Y 0.0131 -0.0060 -0.0147 0.0118 -0.0109 0.0239 Z 0.0028 0.0022 -0.0037 -0.0011 -0.0039 -0.0024 AT. 35 O X -0.0075 0.0187 -0.0124 0.0084 -0.0112 -0.0010 Y -0.0131 0.0060 -0.0147 -0.0118 0.0109 0.0239 Z 0.0028 0.0022 0.0037 -0.0011 -0.0039 0.0024 AT. 36 O X -0.0075 0.0187 -0.0124 -0.0084 -0.0112 -0.0010 Y -0.0131 0.0060 -0.0147 0.0118 0.0109 0.0239 Z -0.0028 -0.0022 -0.0037 -0.0011 0.0039 -0.0024 AT. 37 O X 0.0075 0.0187 0.0124 0.0084 -0.0112 0.0010 Y -0.0131 -0.0060 -0.0147 0.0118 -0.0109 0.0239 Z 0.0028 -0.0022 0.0037 0.0011 0.0039 0.0024 AT. 38 O X 0.0075 0.0187 0.0124 -0.0084 -0.0112 0.0010 Y -0.0131 -0.0060 -0.0147 -0.0118 -0.0109 0.0239 Z -0.0028 0.0022 -0.0037 0.0011 -0.0039 -0.0024 AT. 39 O X -0.0159 -0.0136 -0.0171 0.0033 0.0127 -0.0045 Y -0.0004 0.0055 -0.0021 -0.0134 0.0235 -0.0148 Z 0.0039 0.0015 0.0018 -0.0020 -0.0004 0.0053 AT. 40 O X -0.0159 -0.0136 -0.0171 -0.0033 0.0127 -0.0045 Y -0.0004 0.0055 -0.0021 0.0134 0.0235 -0.0148 Z -0.0039 -0.0015 -0.0018 -0.0020 0.0004 -0.0053 AT. 41 O X 0.0159 -0.0136 0.0171 0.0033 0.0127 0.0045 Y -0.0004 -0.0055 -0.0021 0.0134 -0.0235 -0.0148 Z 0.0039 -0.0015 0.0018 0.0020 0.0004 0.0053 AT. 42 O X 0.0159 -0.0136 0.0171 -0.0033 0.0127 0.0045 Y -0.0004 -0.0055 -0.0021 -0.0134 -0.0235 -0.0148 Z -0.0039 0.0015 -0.0018 0.0020 -0.0004 -0.0053 AT. 43 O X 0.0159 -0.0136 -0.0171 -0.0033 0.0127 -0.0045 Y 0.0004 0.0055 -0.0021 0.0134 0.0235 -0.0148 Z -0.0039 0.0015 0.0018 0.0020 -0.0004 0.0053 AT. 44 O X 0.0159 -0.0136 -0.0171 0.0033 0.0127 -0.0045 Y 0.0004 0.0055 -0.0021 -0.0134 0.0235 -0.0148 Z 0.0039 -0.0015 -0.0018 0.0020 0.0004 -0.0053 AT. 45 O X -0.0159 -0.0136 0.0171 -0.0033 0.0127 0.0045 Y 0.0004 -0.0055 -0.0021 -0.0134 -0.0235 -0.0148 Z -0.0039 -0.0015 0.0018 -0.0020 0.0004 0.0053 AT. 46 O X -0.0159 -0.0136 0.0171 0.0033 0.0127 0.0045 Y 0.0004 -0.0055 -0.0021 0.0134 -0.0235 -0.0148 Z 0.0039 0.0015 -0.0018 -0.0020 -0.0004 -0.0053 AT. 47 O X 0.0000 -0.0130 0.0217 0.0060 0.0123 0.0119 Y 0.0000 0.0078 0.0001 0.0328 -0.0317 0.0239 Z 0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 48 O X 0.0000 -0.0130 0.0217 -0.0060 0.0123 0.0119 Y 0.0000 0.0078 0.0001 -0.0328 -0.0317 0.0239 Z -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 49 O X 0.0000 -0.0130 -0.0217 0.0060 0.0123 -0.0119 Y 0.0000 -0.0078 0.0001 -0.0328 0.0317 0.0239 Z 0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0000 -0.0130 -0.0217 -0.0060 0.0123 -0.0119 Y 0.0000 -0.0078 0.0001 0.0328 0.0317 0.0239 Z -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0000 -0.0220 0.0247 -0.0181 -0.0181 0.0303 Y 0.0000 -0.0341 -0.0080 -0.0416 -0.0379 0.0276 Z 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 52 O X 0.0000 -0.0220 0.0247 0.0181 -0.0181 0.0303 Y 0.0000 -0.0341 -0.0080 0.0416 -0.0379 0.0276 Z -0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0000 -0.0220 -0.0247 -0.0181 -0.0181 -0.0303 Y 0.0000 0.0341 -0.0080 0.0416 0.0379 0.0276 Z 0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 54 O X 0.0000 -0.0220 -0.0247 0.0181 -0.0181 -0.0303 Y 0.0000 0.0341 -0.0080 -0.0416 0.0379 0.0276 Z -0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0000 -0.0019 0.0465 0.0646 0.0362 0.0176 Y 0.0000 -0.0190 -0.0081 -0.0244 -0.0308 -0.0004 Z -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 56 O X 0.0000 -0.0019 0.0465 -0.0646 0.0362 0.0176 Y 0.0000 -0.0190 -0.0081 0.0244 -0.0308 -0.0004 Z 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 57 O X 0.0000 -0.0019 -0.0465 0.0646 0.0362 -0.0176 Y 0.0000 0.0190 -0.0081 0.0244 0.0308 -0.0004 Z -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0000 -0.0019 -0.0465 -0.0646 0.0362 -0.0176 Y 0.0000 0.0190 -0.0081 -0.0244 0.0308 -0.0004 Z 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 172.35 186.53 188.76 194.80 195.67 201.61 AT. 1 FE X 0.0000 -0.0071 0.0000 0.0291 0.0000 0.0002 Y 0.0092 0.0000 0.0338 0.0000 -0.0211 0.0000 Z 0.0007 0.0000 0.0096 0.0000 0.0088 0.0000 AT. 2 FE X 0.0000 -0.0071 0.0000 -0.0291 0.0000 0.0002 Y -0.0092 0.0000 -0.0338 0.0000 0.0211 0.0000 Z 0.0007 0.0000 0.0096 0.0000 0.0088 0.0000 AT. 3 FE X 0.0000 -0.0071 0.0000 0.0291 0.0000 -0.0002 Y -0.0092 0.0000 0.0338 0.0000 -0.0211 0.0000 Z -0.0007 0.0000 0.0096 0.0000 0.0088 0.0000 AT. 4 FE X 0.0000 -0.0071 0.0000 -0.0291 0.0000 -0.0002 Y 0.0092 0.0000 -0.0338 0.0000 0.0211 0.0000 Z -0.0007 0.0000 0.0096 0.0000 0.0088 0.0000 AT. 5 AL X 0.0000 -0.0065 0.0000 0.0000 0.0000 -0.0072 Y 0.0000 0.0171 0.0000 0.0000 0.0000 0.0100 Z 0.0011 0.0000 -0.0065 -0.0026 -0.0134 0.0000 AT. 6 AL X 0.0000 -0.0065 0.0000 0.0000 0.0000 -0.0072 Y 0.0000 -0.0171 0.0000 0.0000 0.0000 -0.0100 Z 0.0011 0.0000 -0.0065 0.0026 -0.0134 0.0000 AT. 7 AL X 0.0000 -0.0065 0.0000 0.0000 0.0000 0.0072 Y 0.0000 0.0171 0.0000 0.0000 0.0000 -0.0100 Z -0.0011 0.0000 -0.0065 -0.0026 -0.0134 0.0000 AT. 8 AL X 0.0000 -0.0065 0.0000 0.0000 0.0000 0.0072 Y 0.0000 -0.0171 0.0000 0.0000 0.0000 0.0100 Z -0.0011 0.0000 -0.0065 0.0026 -0.0134 0.0000 AT. 9 AL X 0.0003 0.0078 0.0000 0.0000 0.0000 0.0000 Y 0.0117 0.0133 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0106 -0.0044 0.0071 -0.0114 AT. 10 AL X -0.0003 0.0078 0.0000 0.0000 0.0000 0.0000 Y -0.0117 0.0133 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0106 -0.0044 0.0071 0.0114 AT. 11 AL X -0.0003 0.0078 0.0000 0.0000 0.0000 0.0000 Y 0.0117 -0.0133 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0106 0.0044 0.0071 0.0114 AT. 12 AL X 0.0003 0.0078 0.0000 0.0000 0.0000 0.0000 Y -0.0117 -0.0133 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0106 0.0044 0.0071 -0.0114 AT. 13 SI X 0.0000 0.0070 0.0000 0.0000 0.0000 0.0079 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0004 0.0000 -0.0091 0.0000 -0.0131 0.0000 AT. 14 SI X 0.0000 0.0070 0.0000 0.0000 0.0000 -0.0079 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0004 0.0000 -0.0091 0.0000 -0.0131 0.0000 AT. 15 SI X -0.0224 0.0022 0.0000 0.0000 0.0000 0.0000 Y -0.0112 0.0074 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0025 0.0145 0.0055 0.0113 AT. 16 SI X 0.0224 0.0022 0.0000 0.0000 0.0000 0.0000 Y 0.0112 0.0074 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0025 0.0145 0.0055 -0.0113 AT. 17 SI X 0.0224 0.0022 0.0000 0.0000 0.0000 0.0000 Y -0.0112 -0.0074 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0025 -0.0145 0.0055 -0.0113 AT. 18 SI X -0.0224 0.0022 0.0000 0.0000 0.0000 0.0000 Y 0.0112 -0.0074 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0025 -0.0145 0.0055 0.0113 AT. 19 SI X 0.0078 0.0008 0.0000 0.0000 0.0000 0.0000 Y -0.0257 0.0106 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0128 -0.0044 -0.0024 -0.0170 AT. 20 SI X -0.0078 0.0008 0.0000 0.0000 0.0000 0.0000 Y 0.0257 0.0106 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0128 -0.0044 -0.0024 0.0170 AT. 21 SI X -0.0078 0.0008 0.0000 0.0000 0.0000 0.0000 Y -0.0257 -0.0106 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0128 0.0044 -0.0024 0.0170 AT. 22 SI X 0.0078 0.0008 0.0000 0.0000 0.0000 0.0000 Y 0.0257 -0.0106 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0128 0.0044 -0.0024 -0.0170 AT. 23 O X 0.0195 -0.0041 -0.0159 0.0237 -0.0252 -0.0188 Y 0.0014 -0.0181 0.0123 0.0059 -0.0019 0.0038 Z -0.0004 -0.0014 -0.0162 0.0020 -0.0138 -0.0227 AT. 24 O X -0.0195 -0.0041 0.0159 -0.0237 0.0252 -0.0188 Y -0.0014 -0.0181 -0.0123 -0.0059 0.0019 0.0038 Z -0.0004 0.0014 -0.0162 0.0020 -0.0138 0.0227 AT. 25 O X -0.0195 -0.0041 0.0159 0.0237 0.0252 -0.0188 Y 0.0014 0.0181 0.0123 -0.0059 -0.0019 -0.0038 Z -0.0004 0.0014 -0.0162 -0.0020 -0.0138 0.0227 AT. 26 O X 0.0195 -0.0041 -0.0159 -0.0237 -0.0252 -0.0188 Y -0.0014 0.0181 -0.0123 0.0059 0.0019 -0.0038 Z -0.0004 -0.0014 -0.0162 -0.0020 -0.0138 -0.0227 AT. 27 O X -0.0195 -0.0041 -0.0159 0.0237 -0.0252 0.0188 Y -0.0014 -0.0181 0.0123 0.0059 -0.0019 -0.0038 Z 0.0004 -0.0014 -0.0162 0.0020 -0.0138 0.0227 AT. 28 O X 0.0195 -0.0041 0.0159 -0.0237 0.0252 0.0188 Y 0.0014 -0.0181 -0.0123 -0.0059 0.0019 -0.0038 Z 0.0004 0.0014 -0.0162 0.0020 -0.0138 -0.0227 AT. 29 O X 0.0195 -0.0041 0.0159 0.0237 0.0252 0.0188 Y -0.0014 0.0181 0.0123 -0.0059 -0.0019 0.0038 Z 0.0004 0.0014 -0.0162 -0.0020 -0.0138 -0.0227 AT. 30 O X -0.0195 -0.0041 -0.0159 -0.0237 -0.0252 0.0188 Y 0.0014 0.0181 -0.0123 0.0059 0.0019 0.0038 Z 0.0004 -0.0014 -0.0162 -0.0020 -0.0138 0.0227 AT. 31 O X -0.0099 0.0128 0.0028 -0.0083 -0.0147 0.0065 Y 0.0085 -0.0112 -0.0070 0.0002 0.0251 -0.0239 Z 0.0011 0.0044 -0.0047 0.0035 -0.0160 0.0256 AT. 32 O X 0.0099 0.0128 -0.0028 0.0083 0.0147 0.0065 Y -0.0085 -0.0112 0.0070 -0.0002 -0.0251 -0.0239 Z 0.0011 -0.0044 -0.0047 0.0035 -0.0160 -0.0256 AT. 33 O X 0.0099 0.0128 -0.0028 -0.0083 0.0147 0.0065 Y 0.0085 0.0112 -0.0070 -0.0002 0.0251 0.0239 Z 0.0011 -0.0044 -0.0047 -0.0035 -0.0160 -0.0256 AT. 34 O X -0.0099 0.0128 0.0028 0.0083 -0.0147 0.0065 Y -0.0085 0.0112 0.0070 0.0002 -0.0251 0.0239 Z 0.0011 0.0044 -0.0047 -0.0035 -0.0160 0.0256 AT. 35 O X 0.0099 0.0128 0.0028 -0.0083 -0.0147 -0.0065 Y -0.0085 -0.0112 -0.0070 0.0002 0.0251 0.0239 Z -0.0011 0.0044 -0.0047 0.0035 -0.0160 -0.0256 AT. 36 O X -0.0099 0.0128 -0.0028 0.0083 0.0147 -0.0065 Y 0.0085 -0.0112 0.0070 -0.0002 -0.0251 0.0239 Z -0.0011 -0.0044 -0.0047 0.0035 -0.0160 0.0256 AT. 37 O X -0.0099 0.0128 -0.0028 -0.0083 0.0147 -0.0065 Y -0.0085 0.0112 -0.0070 -0.0002 0.0251 -0.0239 Z -0.0011 -0.0044 -0.0047 -0.0035 -0.0160 0.0256 AT. 38 O X 0.0099 0.0128 0.0028 0.0083 -0.0147 -0.0065 Y 0.0085 0.0112 0.0070 0.0002 -0.0251 -0.0239 Z -0.0011 0.0044 -0.0047 -0.0035 -0.0160 -0.0256 AT. 39 O X 0.0108 -0.0119 0.0051 0.0124 0.0109 0.0194 Y 0.0173 0.0063 0.0246 0.0126 0.0133 0.0192 Z -0.0005 -0.0010 -0.0042 -0.0079 -0.0147 -0.0336 AT. 40 O X -0.0108 -0.0119 -0.0051 -0.0124 -0.0109 0.0194 Y -0.0173 0.0063 -0.0246 -0.0126 -0.0133 0.0192 Z -0.0005 0.0010 -0.0042 -0.0079 -0.0147 0.0336 AT. 41 O X -0.0108 -0.0119 -0.0051 0.0124 -0.0109 0.0194 Y 0.0173 -0.0063 0.0246 -0.0126 0.0133 -0.0192 Z -0.0005 0.0010 -0.0042 0.0079 -0.0147 0.0336 AT. 42 O X 0.0108 -0.0119 0.0051 -0.0124 0.0109 0.0194 Y -0.0173 -0.0063 -0.0246 0.0126 -0.0133 -0.0192 Z -0.0005 -0.0010 -0.0042 0.0079 -0.0147 -0.0336 AT. 43 O X -0.0108 -0.0119 0.0051 0.0124 0.0109 -0.0194 Y -0.0173 0.0063 0.0246 0.0126 0.0133 -0.0192 Z 0.0005 -0.0010 -0.0042 -0.0079 -0.0147 0.0336 AT. 44 O X 0.0108 -0.0119 -0.0051 -0.0124 -0.0109 -0.0194 Y 0.0173 0.0063 -0.0246 -0.0126 -0.0133 -0.0192 Z 0.0005 0.0010 -0.0042 -0.0079 -0.0147 -0.0336 AT. 45 O X 0.0108 -0.0119 -0.0051 0.0124 -0.0109 -0.0194 Y -0.0173 -0.0063 0.0246 -0.0126 0.0133 0.0192 Z 0.0005 0.0010 -0.0042 0.0079 -0.0147 -0.0336 AT. 46 O X -0.0108 -0.0119 0.0051 -0.0124 0.0109 -0.0194 Y 0.0173 -0.0063 -0.0246 0.0126 -0.0133 0.0192 Z 0.0005 -0.0010 -0.0042 0.0079 -0.0147 0.0336 AT. 47 O X 0.0128 -0.0064 0.0000 0.0000 0.0000 0.0000 Y -0.0562 0.0615 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0029 -0.0353 0.0279 -0.0006 AT. 48 O X -0.0128 -0.0064 0.0000 0.0000 0.0000 0.0000 Y 0.0562 0.0615 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0029 -0.0353 0.0279 0.0006 AT. 49 O X -0.0128 -0.0064 0.0000 0.0000 0.0000 0.0000 Y -0.0562 -0.0615 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0029 0.0353 0.0279 0.0006 AT. 50 O X 0.0128 -0.0064 0.0000 0.0000 0.0000 0.0000 Y 0.0562 -0.0615 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0029 0.0353 0.0279 -0.0006 AT. 51 O X -0.0389 -0.0212 0.0000 0.0000 0.0000 0.0000 Y -0.0288 -0.0176 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0108 0.0535 0.0363 0.0047 AT. 52 O X 0.0389 -0.0212 0.0000 0.0000 0.0000 0.0000 Y 0.0288 -0.0176 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0108 0.0535 0.0363 -0.0047 AT. 53 O X 0.0389 -0.0212 0.0000 0.0000 0.0000 0.0000 Y -0.0288 0.0176 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0108 -0.0535 0.0363 -0.0047 AT. 54 O X -0.0389 -0.0212 0.0000 0.0000 0.0000 0.0000 Y 0.0288 0.0176 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0108 -0.0535 0.0363 0.0047 AT. 55 O X -0.0113 0.0480 0.0000 0.0000 0.0000 0.0000 Y -0.0175 -0.0057 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0460 -0.0039 0.0143 -0.0002 AT. 56 O X 0.0113 0.0480 0.0000 0.0000 0.0000 0.0000 Y 0.0175 -0.0057 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0460 -0.0039 0.0143 0.0002 AT. 57 O X 0.0113 0.0480 0.0000 0.0000 0.0000 0.0000 Y -0.0175 0.0057 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0460 0.0039 0.0143 0.0002 AT. 58 O X -0.0113 0.0480 0.0000 0.0000 0.0000 0.0000 Y 0.0175 0.0057 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0460 0.0039 0.0143 -0.0002 FREQ(CM**-1) 202.42 206.44 208.59 211.99 213.55 213.95 AT. 1 FE X 0.0000 0.0000 -0.0039 0.0000 0.0062 0.0061 Y -0.0025 0.0014 0.0000 0.0362 0.0000 0.0000 Z -0.0187 0.0000 0.0000 0.0102 0.0000 0.0000 AT. 2 FE X 0.0000 0.0000 -0.0039 0.0000 -0.0062 0.0061 Y -0.0025 0.0014 0.0000 -0.0362 0.0000 0.0000 Z 0.0187 0.0000 0.0000 0.0102 0.0000 0.0000 AT. 3 FE X 0.0000 0.0000 0.0039 0.0000 0.0062 -0.0061 Y -0.0025 -0.0014 0.0000 -0.0362 0.0000 0.0000 Z -0.0187 0.0000 0.0000 -0.0102 0.0000 0.0000 AT. 4 FE X 0.0000 0.0000 0.0039 0.0000 -0.0062 -0.0061 Y -0.0025 -0.0014 0.0000 0.0362 0.0000 0.0000 Z 0.0187 0.0000 0.0000 -0.0102 0.0000 0.0000 AT. 5 AL X 0.0007 0.0050 0.0192 0.0000 0.0000 0.0027 Y 0.0016 -0.0094 -0.0110 0.0000 0.0000 0.0138 Z 0.0000 0.0000 0.0000 0.0011 -0.0024 0.0000 AT. 6 AL X -0.0007 -0.0050 0.0192 0.0000 0.0000 0.0027 Y 0.0016 -0.0094 0.0110 0.0000 0.0000 -0.0138 Z 0.0000 0.0000 0.0000 0.0011 0.0024 0.0000 AT. 7 AL X 0.0007 -0.0050 -0.0192 0.0000 0.0000 -0.0027 Y 0.0016 0.0094 0.0110 0.0000 0.0000 -0.0138 Z 0.0000 0.0000 0.0000 -0.0011 -0.0024 0.0000 AT. 8 AL X -0.0007 0.0050 -0.0192 0.0000 0.0000 -0.0027 Y 0.0016 0.0094 -0.0110 0.0000 0.0000 0.0138 Z 0.0000 0.0000 0.0000 -0.0011 0.0024 0.0000 AT. 9 AL X -0.0013 0.0000 0.0000 -0.0173 0.0000 0.0000 Y -0.0100 0.0000 0.0000 0.0054 0.0000 0.0000 Z 0.0000 0.0040 -0.0174 0.0000 0.0103 -0.0138 AT. 10 AL X -0.0013 0.0000 0.0000 0.0173 0.0000 0.0000 Y -0.0100 0.0000 0.0000 -0.0054 0.0000 0.0000 Z 0.0000 -0.0040 0.0174 0.0000 0.0103 0.0138 AT. 11 AL X 0.0013 0.0000 0.0000 0.0173 0.0000 0.0000 Y -0.0100 0.0000 0.0000 0.0054 0.0000 0.0000 Z 0.0000 0.0040 0.0174 0.0000 -0.0103 0.0138 AT. 12 AL X 0.0013 0.0000 0.0000 -0.0173 0.0000 0.0000 Y -0.0100 0.0000 0.0000 -0.0054 0.0000 0.0000 Z 0.0000 -0.0040 -0.0174 0.0000 -0.0103 -0.0138 AT. 13 SI X 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0208 Y -0.0181 0.0038 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0178 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0079 0.0000 0.0000 -0.0208 Y -0.0181 -0.0038 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0178 0.0000 0.0000 AT. 15 SI X 0.0100 0.0000 0.0000 -0.0112 0.0000 0.0000 Y 0.0057 0.0000 0.0000 0.0112 0.0000 0.0000 Z 0.0000 -0.0234 -0.0136 0.0000 0.0098 -0.0082 AT. 16 SI X 0.0100 0.0000 0.0000 0.0112 0.0000 0.0000 Y 0.0057 0.0000 0.0000 -0.0112 0.0000 0.0000 Z 0.0000 0.0234 0.0136 0.0000 0.0098 0.0082 AT. 17 SI X -0.0100 0.0000 0.0000 0.0112 0.0000 0.0000 Y 0.0057 0.0000 0.0000 0.0112 0.0000 0.0000 Z 0.0000 -0.0234 0.0136 0.0000 -0.0098 0.0082 AT. 18 SI X -0.0100 0.0000 0.0000 -0.0112 0.0000 0.0000 Y 0.0057 0.0000 0.0000 -0.0112 0.0000 0.0000 Z 0.0000 0.0234 -0.0136 0.0000 -0.0098 -0.0082 AT. 19 SI X -0.0040 0.0000 0.0000 0.0068 0.0000 0.0000 Y 0.0057 0.0000 0.0000 0.0043 0.0000 0.0000 Z 0.0000 -0.0270 0.0098 0.0000 0.0181 0.0077 AT. 20 SI X -0.0040 0.0000 0.0000 -0.0068 0.0000 0.0000 Y 0.0057 0.0000 0.0000 -0.0043 0.0000 0.0000 Z 0.0000 0.0270 -0.0098 0.0000 0.0181 -0.0077 AT. 21 SI X 0.0040 0.0000 0.0000 -0.0068 0.0000 0.0000 Y 0.0057 0.0000 0.0000 0.0043 0.0000 0.0000 Z 0.0000 -0.0270 -0.0098 0.0000 -0.0181 -0.0077 AT. 22 SI X 0.0040 0.0000 0.0000 0.0068 0.0000 0.0000 Y 0.0057 0.0000 0.0000 -0.0043 0.0000 0.0000 Z 0.0000 0.0270 0.0098 0.0000 -0.0181 0.0077 AT. 23 O X -0.0150 0.0039 -0.0049 0.0107 0.0205 -0.0085 Y -0.0019 0.0001 0.0067 0.0038 -0.0074 -0.0185 Z -0.0022 -0.0160 0.0064 0.0023 0.0104 0.0042 AT. 24 O X -0.0150 0.0039 -0.0049 -0.0107 -0.0205 -0.0085 Y -0.0019 0.0001 0.0067 -0.0038 0.0074 -0.0185 Z 0.0022 0.0160 -0.0064 0.0023 0.0104 -0.0042 AT. 25 O X 0.0150 -0.0039 -0.0049 -0.0107 0.0205 -0.0085 Y -0.0019 0.0001 -0.0067 0.0038 0.0074 0.0185 Z -0.0022 -0.0160 -0.0064 0.0023 -0.0104 -0.0042 AT. 26 O X 0.0150 -0.0039 -0.0049 0.0107 -0.0205 -0.0085 Y -0.0019 0.0001 -0.0067 -0.0038 -0.0074 0.0185 Z 0.0022 0.0160 0.0064 0.0023 -0.0104 0.0042 AT. 27 O X -0.0150 -0.0039 0.0049 -0.0107 0.0205 0.0085 Y -0.0019 -0.0001 -0.0067 -0.0038 -0.0074 0.0185 Z -0.0022 0.0160 -0.0064 -0.0023 0.0104 -0.0042 AT. 28 O X -0.0150 -0.0039 0.0049 0.0107 -0.0205 0.0085 Y -0.0019 -0.0001 -0.0067 0.0038 0.0074 0.0185 Z 0.0022 -0.0160 0.0064 -0.0023 0.0104 0.0042 AT. 29 O X 0.0150 0.0039 0.0049 0.0107 0.0205 0.0085 Y -0.0019 -0.0001 0.0067 -0.0038 0.0074 -0.0185 Z -0.0022 0.0160 0.0064 -0.0023 -0.0104 0.0042 AT. 30 O X 0.0150 0.0039 0.0049 -0.0107 -0.0205 0.0085 Y -0.0019 -0.0001 0.0067 0.0038 -0.0074 -0.0185 Z 0.0022 -0.0160 -0.0064 -0.0023 -0.0104 -0.0042 AT. 31 O X 0.0013 -0.0027 -0.0115 0.0140 0.0021 0.0142 Y -0.0184 0.0067 -0.0117 -0.0114 -0.0050 0.0022 Z 0.0036 -0.0010 0.0175 0.0122 -0.0002 0.0077 AT. 32 O X 0.0013 -0.0027 -0.0115 -0.0140 -0.0021 0.0142 Y -0.0184 0.0067 -0.0117 0.0114 0.0050 0.0022 Z -0.0036 0.0010 -0.0175 0.0122 -0.0002 -0.0077 AT. 33 O X -0.0013 0.0027 -0.0115 -0.0140 0.0021 0.0142 Y -0.0184 0.0067 0.0117 -0.0114 0.0050 -0.0022 Z 0.0036 -0.0010 -0.0175 0.0122 0.0002 -0.0077 AT. 34 O X -0.0013 0.0027 -0.0115 0.0140 -0.0021 0.0142 Y -0.0184 0.0067 0.0117 0.0114 -0.0050 -0.0022 Z -0.0036 0.0010 0.0175 0.0122 0.0002 0.0077 AT. 35 O X 0.0013 0.0027 0.0115 -0.0140 0.0021 -0.0142 Y -0.0184 -0.0067 0.0117 0.0114 -0.0050 -0.0022 Z 0.0036 0.0010 -0.0175 -0.0122 -0.0002 -0.0077 AT. 36 O X 0.0013 0.0027 0.0115 0.0140 -0.0021 -0.0142 Y -0.0184 -0.0067 0.0117 -0.0114 0.0050 -0.0022 Z -0.0036 -0.0010 0.0175 -0.0122 -0.0002 0.0077 AT. 37 O X -0.0013 -0.0027 0.0115 0.0140 0.0021 -0.0142 Y -0.0184 -0.0067 -0.0117 0.0114 0.0050 0.0022 Z 0.0036 0.0010 0.0175 -0.0122 0.0002 0.0077 AT. 38 O X -0.0013 -0.0027 0.0115 -0.0140 -0.0021 -0.0142 Y -0.0184 -0.0067 -0.0117 -0.0114 -0.0050 0.0022 Z -0.0036 -0.0010 -0.0175 -0.0122 0.0002 -0.0077 AT. 39 O X 0.0014 -0.0029 0.0153 0.0018 -0.0145 -0.0052 Y 0.0124 0.0056 -0.0146 0.0002 -0.0221 0.0060 Z -0.0014 0.0208 0.0067 -0.0001 0.0042 0.0056 AT. 40 O X 0.0014 -0.0029 0.0153 -0.0018 0.0145 -0.0052 Y 0.0124 0.0056 -0.0146 -0.0002 0.0221 0.0060 Z 0.0014 -0.0208 -0.0067 -0.0001 0.0042 -0.0056 AT. 41 O X -0.0014 0.0029 0.0153 -0.0018 -0.0145 -0.0052 Y 0.0124 0.0056 0.0146 0.0002 0.0221 -0.0060 Z -0.0014 0.0208 -0.0067 -0.0001 -0.0042 -0.0056 AT. 42 O X -0.0014 0.0029 0.0153 0.0018 0.0145 -0.0052 Y 0.0124 0.0056 0.0146 -0.0002 -0.0221 -0.0060 Z 0.0014 -0.0208 0.0067 -0.0001 -0.0042 0.0056 AT. 43 O X 0.0014 0.0029 -0.0153 -0.0018 -0.0145 0.0052 Y 0.0124 -0.0056 0.0146 -0.0002 -0.0221 -0.0060 Z -0.0014 -0.0208 -0.0067 0.0001 0.0042 -0.0056 AT. 44 O X 0.0014 0.0029 -0.0153 0.0018 0.0145 0.0052 Y 0.0124 -0.0056 0.0146 0.0002 0.0221 -0.0060 Z 0.0014 0.0208 0.0067 0.0001 0.0042 0.0056 AT. 45 O X -0.0014 -0.0029 -0.0153 0.0018 -0.0145 0.0052 Y 0.0124 -0.0056 -0.0146 -0.0002 0.0221 0.0060 Z -0.0014 -0.0208 0.0067 0.0001 -0.0042 0.0056 AT. 46 O X -0.0014 -0.0029 -0.0153 -0.0018 0.0145 0.0052 Y 0.0124 -0.0056 -0.0146 0.0002 -0.0221 0.0060 Z 0.0014 0.0208 -0.0067 0.0001 -0.0042 -0.0056 AT. 47 O X 0.0014 0.0000 0.0000 0.0066 0.0000 0.0000 Y -0.0292 0.0000 0.0000 0.0095 0.0000 0.0000 Z 0.0000 -0.0367 0.0543 0.0000 0.0408 -0.0065 AT. 48 O X 0.0014 0.0000 0.0000 -0.0066 0.0000 0.0000 Y -0.0292 0.0000 0.0000 -0.0095 0.0000 0.0000 Z 0.0000 0.0367 -0.0543 0.0000 0.0408 0.0065 AT. 49 O X -0.0014 0.0000 0.0000 -0.0066 0.0000 0.0000 Y -0.0292 0.0000 0.0000 0.0095 0.0000 0.0000 Z 0.0000 -0.0367 -0.0543 0.0000 -0.0408 0.0065 AT. 50 O X -0.0014 0.0000 0.0000 0.0066 0.0000 0.0000 Y -0.0292 0.0000 0.0000 -0.0095 0.0000 0.0000 Z 0.0000 0.0367 0.0543 0.0000 -0.0408 -0.0065 AT. 51 O X 0.0403 0.0000 0.0000 0.0040 0.0000 0.0000 Y 0.0366 0.0000 0.0000 0.0271 0.0000 0.0000 Z 0.0000 -0.0354 -0.0217 0.0000 0.0200 -0.0705 AT. 52 O X 0.0403 0.0000 0.0000 -0.0040 0.0000 0.0000 Y 0.0366 0.0000 0.0000 -0.0271 0.0000 0.0000 Z 0.0000 0.0354 0.0217 0.0000 0.0200 0.0705 AT. 53 O X -0.0403 0.0000 0.0000 -0.0040 0.0000 0.0000 Y 0.0366 0.0000 0.0000 0.0271 0.0000 0.0000 Z 0.0000 -0.0354 0.0217 0.0000 -0.0200 0.0705 AT. 54 O X -0.0403 0.0000 0.0000 0.0040 0.0000 0.0000 Y 0.0366 0.0000 0.0000 -0.0271 0.0000 0.0000 Z 0.0000 0.0354 -0.0217 0.0000 -0.0200 -0.0705 AT. 55 O X -0.0393 0.0000 0.0000 -0.0162 0.0000 0.0000 Y 0.0206 0.0000 0.0000 0.0132 0.0000 0.0000 Z 0.0000 -0.0495 -0.0362 0.0000 0.0550 0.0286 AT. 56 O X -0.0393 0.0000 0.0000 0.0162 0.0000 0.0000 Y 0.0206 0.0000 0.0000 -0.0132 0.0000 0.0000 Z 0.0000 0.0495 0.0362 0.0000 0.0550 -0.0286 AT. 57 O X 0.0393 0.0000 0.0000 0.0162 0.0000 0.0000 Y 0.0206 0.0000 0.0000 0.0132 0.0000 0.0000 Z 0.0000 -0.0495 0.0362 0.0000 -0.0550 -0.0286 AT. 58 O X 0.0393 0.0000 0.0000 -0.0162 0.0000 0.0000 Y 0.0206 0.0000 0.0000 -0.0132 0.0000 0.0000 Z 0.0000 0.0495 -0.0362 0.0000 -0.0550 0.0286 FREQ(CM**-1) 216.23 226.34 229.29 232.65 234.90 239.24 AT. 1 FE X 0.0000 0.0000 0.0364 0.0167 0.0000 0.0000 Y -0.0004 0.0204 0.0000 0.0000 0.0255 -0.0058 Z 0.0038 -0.0153 0.0000 0.0000 0.0010 -0.0111 AT. 2 FE X 0.0000 0.0000 -0.0364 -0.0167 0.0000 0.0000 Y 0.0004 -0.0204 0.0000 0.0000 -0.0255 -0.0058 Z 0.0038 -0.0153 0.0000 0.0000 0.0010 0.0111 AT. 3 FE X 0.0000 0.0000 -0.0364 0.0167 0.0000 0.0000 Y -0.0004 -0.0204 0.0000 0.0000 0.0255 0.0058 Z 0.0038 0.0153 0.0000 0.0000 0.0010 0.0111 AT. 4 FE X 0.0000 0.0000 0.0364 -0.0167 0.0000 0.0000 Y 0.0004 0.0204 0.0000 0.0000 -0.0255 0.0058 Z 0.0038 0.0153 0.0000 0.0000 0.0010 -0.0111 AT. 5 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 Z -0.0005 -0.0168 -0.0131 0.0033 -0.0045 0.0000 AT. 6 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 Z -0.0005 -0.0168 0.0131 -0.0033 -0.0045 0.0000 AT. 7 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 Z -0.0005 0.0168 0.0131 0.0033 -0.0045 0.0000 AT. 8 AL X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 Z -0.0005 0.0168 -0.0131 -0.0033 -0.0045 0.0000 AT. 9 AL X 0.0000 0.0205 0.0090 0.0000 0.0000 0.0000 Y 0.0000 -0.0036 -0.0067 0.0000 0.0000 0.0000 Z 0.0114 0.0000 0.0000 -0.0179 0.0023 -0.0084 AT. 10 AL X 0.0000 -0.0205 -0.0090 0.0000 0.0000 0.0000 Y 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 Z 0.0114 0.0000 0.0000 -0.0179 0.0023 0.0084 AT. 11 AL X 0.0000 -0.0205 0.0090 0.0000 0.0000 0.0000 Y 0.0000 -0.0036 0.0067 0.0000 0.0000 0.0000 Z 0.0114 0.0000 0.0000 0.0179 0.0023 -0.0084 AT. 12 AL X 0.0000 0.0205 -0.0090 0.0000 0.0000 0.0000 Y 0.0000 0.0036 -0.0067 0.0000 0.0000 0.0000 Z 0.0114 0.0000 0.0000 0.0179 0.0023 0.0084 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 Z 0.0075 -0.0026 0.0000 0.0000 -0.0018 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 Z 0.0075 0.0026 0.0000 0.0000 -0.0018 0.0000 AT. 15 SI X 0.0000 0.0085 0.0105 0.0000 0.0000 0.0000 Y 0.0000 -0.0207 -0.0122 0.0000 0.0000 0.0000 Z -0.0116 0.0000 0.0000 -0.0026 0.0085 0.0092 AT. 16 SI X 0.0000 -0.0085 -0.0105 0.0000 0.0000 0.0000 Y 0.0000 0.0207 0.0122 0.0000 0.0000 0.0000 Z -0.0116 0.0000 0.0000 -0.0026 0.0085 -0.0092 AT. 17 SI X 0.0000 -0.0085 0.0105 0.0000 0.0000 0.0000 Y 0.0000 -0.0207 0.0122 0.0000 0.0000 0.0000 Z -0.0116 0.0000 0.0000 0.0026 0.0085 0.0092 AT. 18 SI X 0.0000 0.0085 -0.0105 0.0000 0.0000 0.0000 Y 0.0000 0.0207 -0.0122 0.0000 0.0000 0.0000 Z -0.0116 0.0000 0.0000 0.0026 0.0085 -0.0092 AT. 19 SI X 0.0000 -0.0165 0.0028 0.0000 0.0000 0.0000 Y 0.0000 -0.0167 -0.0104 0.0000 0.0000 0.0000 Z 0.0018 0.0000 0.0000 0.0066 -0.0109 -0.0040 AT. 20 SI X 0.0000 0.0165 -0.0028 0.0000 0.0000 0.0000 Y 0.0000 0.0167 0.0104 0.0000 0.0000 0.0000 Z 0.0018 0.0000 0.0000 0.0066 -0.0109 0.0040 AT. 21 SI X 0.0000 0.0165 0.0028 0.0000 0.0000 0.0000 Y 0.0000 -0.0167 0.0104 0.0000 0.0000 0.0000 Z 0.0018 0.0000 0.0000 -0.0066 -0.0109 -0.0040 AT. 22 SI X 0.0000 -0.0165 -0.0028 0.0000 0.0000 0.0000 Y 0.0000 0.0167 -0.0104 0.0000 0.0000 0.0000 Z 0.0018 0.0000 0.0000 -0.0066 -0.0109 0.0040 AT. 23 O X 0.0188 -0.0119 0.0142 -0.0024 0.0129 0.0186 Y 0.0007 -0.0113 0.0091 -0.0078 -0.0154 -0.0005 Z 0.0021 -0.0054 0.0039 0.0035 0.0205 0.0208 AT. 24 O X -0.0188 0.0119 -0.0142 0.0024 -0.0129 0.0186 Y -0.0007 0.0113 -0.0091 0.0078 0.0154 -0.0005 Z 0.0021 -0.0054 0.0039 0.0035 0.0205 -0.0208 AT. 25 O X -0.0188 0.0119 0.0142 -0.0024 -0.0129 -0.0186 Y 0.0007 -0.0113 -0.0091 0.0078 -0.0154 -0.0005 Z 0.0021 -0.0054 -0.0039 -0.0035 0.0205 0.0208 AT. 26 O X 0.0188 -0.0119 -0.0142 0.0024 0.0129 -0.0186 Y -0.0007 0.0113 0.0091 -0.0078 0.0154 -0.0005 Z 0.0021 -0.0054 -0.0039 -0.0035 0.0205 -0.0208 AT. 27 O X 0.0188 0.0119 -0.0142 -0.0024 0.0129 -0.0186 Y 0.0007 0.0113 -0.0091 -0.0078 -0.0154 0.0005 Z 0.0021 0.0054 -0.0039 0.0035 0.0205 -0.0208 AT. 28 O X -0.0188 -0.0119 0.0142 0.0024 -0.0129 -0.0186 Y -0.0007 -0.0113 0.0091 0.0078 0.0154 0.0005 Z 0.0021 0.0054 -0.0039 0.0035 0.0205 0.0208 AT. 29 O X -0.0188 -0.0119 -0.0142 -0.0024 -0.0129 0.0186 Y 0.0007 0.0113 0.0091 0.0078 -0.0154 0.0005 Z 0.0021 0.0054 0.0039 -0.0035 0.0205 -0.0208 AT. 30 O X 0.0188 0.0119 0.0142 0.0024 0.0129 0.0186 Y -0.0007 -0.0113 -0.0091 -0.0078 0.0154 0.0005 Z 0.0021 0.0054 0.0039 -0.0035 0.0205 0.0208 AT. 31 O X -0.0074 -0.0041 -0.0037 -0.0076 -0.0022 0.0102 Y 0.0051 0.0017 0.0052 0.0095 0.0090 0.0182 Z 0.0078 -0.0031 -0.0020 0.0017 -0.0062 -0.0185 AT. 32 O X 0.0074 0.0041 0.0037 0.0076 0.0022 0.0102 Y -0.0051 -0.0017 -0.0052 -0.0095 -0.0090 0.0182 Z 0.0078 -0.0031 -0.0020 0.0017 -0.0062 0.0185 AT. 33 O X 0.0074 0.0041 -0.0037 -0.0076 0.0022 -0.0102 Y 0.0051 0.0017 -0.0052 -0.0095 0.0090 0.0182 Z 0.0078 -0.0031 0.0020 -0.0017 -0.0062 -0.0185 AT. 34 O X -0.0074 -0.0041 0.0037 0.0076 -0.0022 -0.0102 Y -0.0051 -0.0017 0.0052 0.0095 -0.0090 0.0182 Z 0.0078 -0.0031 0.0020 -0.0017 -0.0062 0.0185 AT. 35 O X -0.0074 0.0041 0.0037 -0.0076 -0.0022 -0.0102 Y 0.0051 -0.0017 -0.0052 0.0095 0.0090 -0.0182 Z 0.0078 0.0031 0.0020 0.0017 -0.0062 0.0185 AT. 36 O X 0.0074 -0.0041 -0.0037 0.0076 0.0022 -0.0102 Y -0.0051 0.0017 0.0052 -0.0095 -0.0090 -0.0182 Z 0.0078 0.0031 0.0020 0.0017 -0.0062 -0.0185 AT. 37 O X 0.0074 -0.0041 0.0037 -0.0076 0.0022 0.0102 Y 0.0051 -0.0017 0.0052 -0.0095 0.0090 -0.0182 Z 0.0078 0.0031 -0.0020 -0.0017 -0.0062 0.0185 AT. 38 O X -0.0074 0.0041 -0.0037 0.0076 -0.0022 0.0102 Y -0.0051 0.0017 -0.0052 0.0095 -0.0090 -0.0182 Z 0.0078 0.0031 -0.0020 -0.0017 -0.0062 -0.0185 AT. 39 O X 0.0185 -0.0047 -0.0044 0.0122 0.0109 -0.0054 Y 0.0111 0.0170 -0.0002 -0.0043 0.0053 -0.0107 Z -0.0155 -0.0071 -0.0042 -0.0120 -0.0185 0.0128 AT. 40 O X -0.0185 0.0047 0.0044 -0.0122 -0.0109 -0.0054 Y -0.0111 -0.0170 0.0002 0.0043 -0.0053 -0.0107 Z -0.0155 -0.0071 -0.0042 -0.0120 -0.0185 -0.0128 AT. 41 O X -0.0185 0.0047 -0.0044 0.0122 -0.0109 0.0054 Y 0.0111 0.0170 0.0002 0.0043 0.0053 -0.0107 Z -0.0155 -0.0071 0.0042 0.0120 -0.0185 0.0128 AT. 42 O X 0.0185 -0.0047 0.0044 -0.0122 0.0109 0.0054 Y -0.0111 -0.0170 -0.0002 -0.0043 -0.0053 -0.0107 Z -0.0155 -0.0071 0.0042 0.0120 -0.0185 -0.0128 AT. 43 O X 0.0185 0.0047 0.0044 0.0122 0.0109 0.0054 Y 0.0111 -0.0170 0.0002 -0.0043 0.0053 0.0107 Z -0.0155 0.0071 0.0042 -0.0120 -0.0185 -0.0128 AT. 44 O X -0.0185 -0.0047 -0.0044 -0.0122 -0.0109 0.0054 Y -0.0111 0.0170 -0.0002 0.0043 -0.0053 0.0107 Z -0.0155 0.0071 0.0042 -0.0120 -0.0185 0.0128 AT. 45 O X -0.0185 -0.0047 0.0044 0.0122 -0.0109 -0.0054 Y 0.0111 -0.0170 -0.0002 0.0043 0.0053 0.0107 Z -0.0155 0.0071 -0.0042 0.0120 -0.0185 -0.0128 AT. 46 O X 0.0185 0.0047 -0.0044 -0.0122 0.0109 -0.0054 Y -0.0111 0.0170 0.0002 -0.0043 -0.0053 0.0107 Z -0.0155 0.0071 -0.0042 0.0120 -0.0185 0.0128 AT. 47 O X 0.0000 -0.0181 0.0043 0.0000 0.0000 0.0000 Y 0.0000 0.0003 -0.0324 0.0000 0.0000 0.0000 Z 0.0553 0.0000 0.0000 -0.0280 0.0018 -0.0091 AT. 48 O X 0.0000 0.0181 -0.0043 0.0000 0.0000 0.0000 Y 0.0000 -0.0003 0.0324 0.0000 0.0000 0.0000 Z 0.0553 0.0000 0.0000 -0.0280 0.0018 0.0091 AT. 49 O X 0.0000 0.0181 0.0043 0.0000 0.0000 0.0000 Y 0.0000 0.0003 0.0324 0.0000 0.0000 0.0000 Z 0.0553 0.0000 0.0000 0.0280 0.0018 -0.0091 AT. 50 O X 0.0000 -0.0181 -0.0043 0.0000 0.0000 0.0000 Y 0.0000 -0.0003 -0.0324 0.0000 0.0000 0.0000 Z 0.0553 0.0000 0.0000 0.0280 0.0018 0.0091 AT. 51 O X 0.0000 0.0306 0.0130 0.0000 0.0000 0.0000 Y 0.0000 0.0057 -0.0037 0.0000 0.0000 0.0000 Z -0.0496 0.0000 0.0000 -0.0534 0.0402 -0.0396 AT. 52 O X 0.0000 -0.0306 -0.0130 0.0000 0.0000 0.0000 Y 0.0000 -0.0057 0.0037 0.0000 0.0000 0.0000 Z -0.0496 0.0000 0.0000 -0.0534 0.0402 0.0396 AT. 53 O X 0.0000 -0.0306 0.0130 0.0000 0.0000 0.0000 Y 0.0000 0.0057 0.0037 0.0000 0.0000 0.0000 Z -0.0496 0.0000 0.0000 0.0534 0.0402 -0.0396 AT. 54 O X 0.0000 0.0306 -0.0130 0.0000 0.0000 0.0000 Y 0.0000 -0.0057 -0.0037 0.0000 0.0000 0.0000 Z -0.0496 0.0000 0.0000 0.0534 0.0402 0.0396 AT. 55 O X 0.0000 -0.0113 -0.0202 0.0000 0.0000 0.0000 Y 0.0000 -0.0139 -0.0028 0.0000 0.0000 0.0000 Z -0.0140 0.0000 0.0000 0.0420 -0.0293 0.0325 AT. 56 O X 0.0000 0.0113 0.0202 0.0000 0.0000 0.0000 Y 0.0000 0.0139 0.0028 0.0000 0.0000 0.0000 Z -0.0140 0.0000 0.0000 0.0420 -0.0293 -0.0325 AT. 57 O X 0.0000 0.0113 -0.0202 0.0000 0.0000 0.0000 Y 0.0000 -0.0139 0.0028 0.0000 0.0000 0.0000 Z -0.0140 0.0000 0.0000 -0.0420 -0.0293 0.0325 AT. 58 O X 0.0000 -0.0113 0.0202 0.0000 0.0000 0.0000 Y 0.0000 0.0139 -0.0028 0.0000 0.0000 0.0000 Z -0.0140 0.0000 0.0000 -0.0420 -0.0293 -0.0325 FREQ(CM**-1) 246.77 248.32 255.86 258.18 258.32 259.19 AT. 1 FE X 0.0325 0.0000 0.0000 0.0105 0.0000 -0.0060 Y 0.0000 0.0121 0.0143 0.0000 0.0026 0.0000 Z 0.0000 -0.0054 0.0004 0.0000 0.0005 0.0000 AT. 2 FE X -0.0325 0.0000 0.0000 0.0105 0.0000 -0.0060 Y 0.0000 0.0121 -0.0143 0.0000 -0.0026 0.0000 Z 0.0000 0.0054 0.0004 0.0000 0.0005 0.0000 AT. 3 FE X 0.0325 0.0000 0.0000 -0.0105 0.0000 -0.0060 Y 0.0000 -0.0121 0.0143 0.0000 -0.0026 0.0000 Z 0.0000 0.0054 0.0004 0.0000 -0.0005 0.0000 AT. 4 FE X -0.0325 0.0000 0.0000 -0.0105 0.0000 -0.0060 Y 0.0000 -0.0121 -0.0143 0.0000 0.0026 0.0000 Z 0.0000 -0.0054 0.0004 0.0000 -0.0005 0.0000 AT. 5 AL X 0.0000 0.0023 0.0000 -0.0028 0.0000 -0.0194 Y 0.0000 0.0026 0.0000 -0.0012 0.0000 -0.0031 Z -0.0002 0.0000 0.0020 0.0000 -0.0172 0.0000 AT. 6 AL X 0.0000 -0.0023 0.0000 -0.0028 0.0000 -0.0194 Y 0.0000 0.0026 0.0000 0.0012 0.0000 0.0031 Z 0.0002 0.0000 0.0020 0.0000 -0.0172 0.0000 AT. 7 AL X 0.0000 -0.0023 0.0000 0.0028 0.0000 -0.0194 Y 0.0000 -0.0026 0.0000 0.0012 0.0000 -0.0031 Z -0.0002 0.0000 0.0020 0.0000 0.0172 0.0000 AT. 8 AL X 0.0000 0.0023 0.0000 0.0028 0.0000 -0.0194 Y 0.0000 -0.0026 0.0000 -0.0012 0.0000 0.0031 Z 0.0002 0.0000 0.0020 0.0000 0.0172 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0043 Y 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0106 Z -0.0038 0.0112 0.0044 0.0023 0.0000 0.0000 AT. 10 AL X 0.0000 0.0000 0.0000 0.0000 0.0019 0.0043 Y 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0106 Z -0.0038 -0.0112 0.0044 -0.0023 0.0000 0.0000 AT. 11 AL X 0.0000 0.0000 0.0000 0.0000 0.0019 0.0043 Y 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0106 Z 0.0038 0.0112 0.0044 -0.0023 0.0000 0.0000 AT. 12 AL X 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0043 Y 0.0000 0.0000 0.0000 0.0000 0.0023 0.0106 Z 0.0038 -0.0112 0.0044 0.0023 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0016 0.0000 -0.0055 Y 0.0000 -0.0199 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0019 0.0000 -0.0029 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 -0.0016 0.0000 -0.0055 Y 0.0000 0.0199 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0019 0.0000 0.0029 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0217 Y 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0107 Z -0.0042 0.0125 -0.0144 0.0190 0.0000 0.0000 AT. 16 SI X 0.0000 0.0000 0.0000 0.0000 0.0218 0.0217 Y 0.0000 0.0000 0.0000 0.0000 0.0059 -0.0107 Z -0.0042 -0.0125 -0.0144 -0.0190 0.0000 0.0000 AT. 17 SI X 0.0000 0.0000 0.0000 0.0000 0.0218 0.0217 Y 0.0000 0.0000 0.0000 0.0000 -0.0059 0.0107 Z 0.0042 0.0125 -0.0144 -0.0190 0.0000 0.0000 AT. 18 SI X 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0217 Y 0.0000 0.0000 0.0000 0.0000 0.0059 0.0107 Z 0.0042 -0.0125 -0.0144 0.0190 0.0000 0.0000 AT. 19 SI X 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0074 Y 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0072 Z -0.0043 -0.0165 0.0110 0.0134 0.0000 0.0000 AT. 20 SI X 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0074 Y 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0072 Z -0.0043 0.0165 0.0110 -0.0134 0.0000 0.0000 AT. 21 SI X 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0074 Y 0.0000 0.0000 0.0000 0.0000 0.0066 0.0072 Z 0.0043 -0.0165 0.0110 -0.0134 0.0000 0.0000 AT. 22 SI X 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0074 Y 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0072 Z 0.0043 0.0165 0.0110 0.0134 0.0000 0.0000 AT. 23 O X -0.0086 0.0011 -0.0110 -0.0238 0.0180 0.0126 Y 0.0036 -0.0090 0.0087 0.0185 -0.0023 0.0100 Z -0.0031 0.0156 -0.0205 -0.0351 -0.0046 -0.0029 AT. 24 O X 0.0086 0.0011 0.0110 -0.0238 -0.0180 0.0126 Y -0.0036 -0.0090 -0.0087 0.0185 0.0023 0.0100 Z -0.0031 -0.0156 -0.0205 0.0351 -0.0046 0.0029 AT. 25 O X -0.0086 -0.0011 0.0110 -0.0238 -0.0180 0.0126 Y -0.0036 -0.0090 0.0087 -0.0185 -0.0023 -0.0100 Z 0.0031 0.0156 -0.0205 0.0351 -0.0046 0.0029 AT. 26 O X 0.0086 -0.0011 -0.0110 -0.0238 0.0180 0.0126 Y 0.0036 -0.0090 -0.0087 -0.0185 0.0023 -0.0100 Z 0.0031 -0.0156 -0.0205 -0.0351 -0.0046 -0.0029 AT. 27 O X -0.0086 -0.0011 -0.0110 0.0238 -0.0180 0.0126 Y 0.0036 0.0090 0.0087 -0.0185 0.0023 0.0100 Z -0.0031 -0.0156 -0.0205 0.0351 0.0046 -0.0029 AT. 28 O X 0.0086 -0.0011 0.0110 0.0238 0.0180 0.0126 Y -0.0036 0.0090 -0.0087 -0.0185 -0.0023 0.0100 Z -0.0031 0.0156 -0.0205 -0.0351 0.0046 0.0029 AT. 29 O X -0.0086 0.0011 0.0110 0.0238 0.0180 0.0126 Y -0.0036 0.0090 0.0087 0.0185 0.0023 -0.0100 Z 0.0031 -0.0156 -0.0205 -0.0351 0.0046 0.0029 AT. 30 O X 0.0086 0.0011 -0.0110 0.0238 -0.0180 0.0126 Y 0.0036 0.0090 -0.0087 0.0185 -0.0023 -0.0100 Z 0.0031 0.0156 -0.0205 0.0351 0.0046 -0.0029 AT. 31 O X -0.0007 -0.0126 -0.0089 -0.0013 -0.0016 -0.0067 Y 0.0029 -0.0218 0.0113 0.0052 0.0043 0.0051 Z -0.0022 0.0209 -0.0040 -0.0042 -0.0065 -0.0017 AT. 32 O X 0.0007 -0.0126 0.0089 -0.0013 0.0016 -0.0067 Y -0.0029 -0.0218 -0.0113 0.0052 -0.0043 0.0051 Z -0.0022 -0.0209 -0.0040 0.0042 -0.0065 0.0017 AT. 33 O X -0.0007 0.0126 0.0089 -0.0013 0.0016 -0.0067 Y -0.0029 -0.0218 0.0113 -0.0052 0.0043 -0.0051 Z 0.0022 0.0209 -0.0040 0.0042 -0.0065 0.0017 AT. 34 O X 0.0007 0.0126 -0.0089 -0.0013 -0.0016 -0.0067 Y 0.0029 -0.0218 -0.0113 -0.0052 -0.0043 -0.0051 Z 0.0022 -0.0209 -0.0040 -0.0042 -0.0065 -0.0017 AT. 35 O X -0.0007 0.0126 -0.0089 0.0013 0.0016 -0.0067 Y 0.0029 0.0218 0.0113 -0.0052 -0.0043 0.0051 Z -0.0022 -0.0209 -0.0040 0.0042 0.0065 -0.0017 AT. 36 O X 0.0007 0.0126 0.0089 0.0013 -0.0016 -0.0067 Y -0.0029 0.0218 -0.0113 -0.0052 0.0043 0.0051 Z -0.0022 0.0209 -0.0040 -0.0042 0.0065 0.0017 AT. 37 O X -0.0007 -0.0126 0.0089 0.0013 -0.0016 -0.0067 Y -0.0029 0.0218 0.0113 0.0052 -0.0043 -0.0051 Z 0.0022 -0.0209 -0.0040 -0.0042 0.0065 0.0017 AT. 38 O X 0.0007 -0.0126 -0.0089 0.0013 0.0016 -0.0067 Y 0.0029 0.0218 -0.0113 0.0052 0.0043 -0.0051 Z 0.0022 0.0209 -0.0040 0.0042 0.0065 -0.0017 AT. 39 O X -0.0130 -0.0199 -0.0142 -0.0158 -0.0160 -0.0232 Y -0.0048 -0.0104 -0.0179 -0.0015 -0.0056 0.0085 Z 0.0134 0.0287 0.0225 0.0209 -0.0023 0.0077 AT. 40 O X 0.0130 -0.0199 0.0142 -0.0158 0.0160 -0.0232 Y 0.0048 -0.0104 0.0179 -0.0015 0.0056 0.0085 Z 0.0134 -0.0287 0.0225 -0.0209 -0.0023 -0.0077 AT. 41 O X -0.0130 0.0199 0.0142 -0.0158 0.0160 -0.0232 Y 0.0048 -0.0104 -0.0179 0.0015 -0.0056 -0.0085 Z -0.0134 0.0287 0.0225 -0.0209 -0.0023 -0.0077 AT. 42 O X 0.0130 0.0199 -0.0142 -0.0158 -0.0160 -0.0232 Y -0.0048 -0.0104 0.0179 0.0015 0.0056 -0.0085 Z -0.0134 -0.0287 0.0225 0.0209 -0.0023 0.0077 AT. 43 O X -0.0130 0.0199 -0.0142 0.0158 0.0160 -0.0232 Y -0.0048 0.0104 -0.0179 0.0015 0.0056 0.0085 Z 0.0134 -0.0287 0.0225 -0.0209 0.0023 0.0077 AT. 44 O X 0.0130 0.0199 0.0142 0.0158 -0.0160 -0.0232 Y 0.0048 0.0104 0.0179 0.0015 -0.0056 0.0085 Z 0.0134 0.0287 0.0225 0.0209 0.0023 -0.0077 AT. 45 O X -0.0130 -0.0199 0.0142 0.0158 -0.0160 -0.0232 Y 0.0048 0.0104 -0.0179 -0.0015 0.0056 -0.0085 Z -0.0134 -0.0287 0.0225 0.0209 0.0023 -0.0077 AT. 46 O X 0.0130 -0.0199 -0.0142 0.0158 0.0160 -0.0232 Y -0.0048 0.0104 0.0179 -0.0015 -0.0056 -0.0085 Z -0.0134 0.0287 0.0225 -0.0209 0.0023 0.0077 AT. 47 O X 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0052 Y 0.0000 0.0000 0.0000 0.0000 0.0426 0.0073 Z 0.0379 -0.0017 0.0275 0.0087 0.0000 0.0000 AT. 48 O X 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0052 Y 0.0000 0.0000 0.0000 0.0000 -0.0426 0.0073 Z 0.0379 0.0017 0.0275 -0.0087 0.0000 0.0000 AT. 49 O X 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0052 Y 0.0000 0.0000 0.0000 0.0000 0.0426 -0.0073 Z -0.0379 -0.0017 0.0275 -0.0087 0.0000 0.0000 AT. 50 O X 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0052 Y 0.0000 0.0000 0.0000 0.0000 -0.0426 -0.0073 Z -0.0379 0.0017 0.0275 0.0087 0.0000 0.0000 AT. 51 O X 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0439 Y 0.0000 0.0000 0.0000 0.0000 -0.0226 0.0205 Z -0.0192 0.0094 0.0104 -0.0067 0.0000 0.0000 AT. 52 O X 0.0000 0.0000 0.0000 0.0000 0.0307 0.0439 Y 0.0000 0.0000 0.0000 0.0000 0.0226 0.0205 Z -0.0192 -0.0094 0.0104 0.0067 0.0000 0.0000 AT. 53 O X 0.0000 0.0000 0.0000 0.0000 0.0307 0.0439 Y 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0205 Z 0.0192 0.0094 0.0104 0.0067 0.0000 0.0000 AT. 54 O X 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0439 Y 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0205 Z 0.0192 -0.0094 0.0104 -0.0067 0.0000 0.0000 AT. 55 O X 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0206 Y 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0122 Z -0.0327 0.0096 -0.0378 -0.0072 0.0000 0.0000 AT. 56 O X 0.0000 0.0000 0.0000 0.0000 0.0058 0.0206 Y 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0122 Z -0.0327 -0.0096 -0.0378 0.0072 0.0000 0.0000 AT. 57 O X 0.0000 0.0000 0.0000 0.0000 0.0058 0.0206 Y 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0122 Z 0.0327 0.0096 -0.0378 0.0072 0.0000 0.0000 AT. 58 O X 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0206 Y 0.0000 0.0000 0.0000 0.0000 0.0040 0.0122 Z 0.0327 -0.0096 -0.0378 -0.0072 0.0000 0.0000 FREQ(CM**-1) 265.92 270.57 270.84 274.81 277.78 291.26 AT. 1 FE X 0.0151 -0.0028 0.0000 -0.0001 0.0000 0.0000 Y 0.0000 0.0000 0.0081 0.0000 0.0033 -0.0251 Z 0.0000 0.0000 0.0032 0.0000 -0.0095 0.0025 AT. 2 FE X -0.0151 0.0028 0.0000 -0.0001 0.0000 0.0000 Y 0.0000 0.0000 0.0081 0.0000 0.0033 -0.0251 Z 0.0000 0.0000 -0.0032 0.0000 0.0095 -0.0025 AT. 3 FE X -0.0151 -0.0028 0.0000 -0.0001 0.0000 0.0000 Y 0.0000 0.0000 0.0081 0.0000 -0.0033 -0.0251 Z 0.0000 0.0000 0.0032 0.0000 0.0095 0.0025 AT. 4 FE X 0.0151 0.0028 0.0000 -0.0001 0.0000 0.0000 Y 0.0000 0.0000 0.0081 0.0000 -0.0033 -0.0251 Z 0.0000 0.0000 -0.0032 0.0000 -0.0095 -0.0025 AT. 5 AL X 0.0000 0.0000 -0.0132 0.0005 0.0169 -0.0127 Y 0.0000 0.0000 -0.0156 0.0103 0.0078 0.0093 Z -0.0065 -0.0050 0.0000 0.0000 0.0000 0.0000 AT. 6 AL X 0.0000 0.0000 0.0132 0.0005 -0.0169 0.0127 Y 0.0000 0.0000 -0.0156 -0.0103 0.0078 0.0093 Z 0.0065 0.0050 0.0000 0.0000 0.0000 0.0000 AT. 7 AL X 0.0000 0.0000 -0.0132 0.0005 -0.0169 -0.0127 Y 0.0000 0.0000 -0.0156 0.0103 -0.0078 0.0093 Z 0.0065 -0.0050 0.0000 0.0000 0.0000 0.0000 AT. 8 AL X 0.0000 0.0000 0.0132 0.0005 0.0169 0.0127 Y 0.0000 0.0000 -0.0156 -0.0103 -0.0078 0.0093 Z -0.0065 0.0050 0.0000 0.0000 0.0000 0.0000 AT. 9 AL X -0.0319 0.0000 0.0128 -0.0053 0.0000 0.0035 Y -0.0057 0.0000 0.0082 -0.0130 0.0000 0.0046 Z 0.0000 0.0017 0.0000 0.0000 -0.0298 0.0000 AT. 10 AL X 0.0319 0.0000 0.0128 -0.0053 0.0000 0.0035 Y 0.0057 0.0000 0.0082 -0.0130 0.0000 0.0046 Z 0.0000 0.0017 0.0000 0.0000 0.0298 0.0000 AT. 11 AL X -0.0319 0.0000 -0.0128 -0.0053 0.0000 -0.0035 Y 0.0057 0.0000 0.0082 0.0130 0.0000 0.0046 Z 0.0000 -0.0017 0.0000 0.0000 -0.0298 0.0000 AT. 12 AL X 0.0319 0.0000 -0.0128 -0.0053 0.0000 -0.0035 Y -0.0057 0.0000 0.0082 0.0130 0.0000 0.0046 Z 0.0000 -0.0017 0.0000 0.0000 0.0298 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 Y 0.0000 0.0000 -0.0171 0.0000 -0.0295 -0.0115 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 Y 0.0000 0.0000 -0.0171 0.0000 0.0295 -0.0115 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X -0.0137 0.0000 -0.0050 0.0047 0.0000 -0.0060 Y 0.0186 0.0000 -0.0069 0.0070 0.0000 0.0136 Z 0.0000 -0.0178 0.0000 0.0000 0.0099 0.0000 AT. 16 SI X 0.0137 0.0000 -0.0050 0.0047 0.0000 -0.0060 Y -0.0186 0.0000 -0.0069 0.0070 0.0000 0.0136 Z 0.0000 -0.0178 0.0000 0.0000 -0.0099 0.0000 AT. 17 SI X -0.0137 0.0000 0.0050 0.0047 0.0000 0.0060 Y -0.0186 0.0000 -0.0069 -0.0070 0.0000 0.0136 Z 0.0000 0.0178 0.0000 0.0000 0.0099 0.0000 AT. 18 SI X 0.0137 0.0000 0.0050 0.0047 0.0000 0.0060 Y 0.0186 0.0000 -0.0069 -0.0070 0.0000 0.0136 Z 0.0000 0.0178 0.0000 0.0000 -0.0099 0.0000 AT. 19 SI X 0.0183 0.0000 -0.0018 -0.0067 0.0000 0.0127 Y 0.0162 0.0000 0.0075 0.0101 0.0000 0.0115 Z 0.0000 -0.0151 0.0000 0.0000 -0.0137 0.0000 AT. 20 SI X -0.0183 0.0000 -0.0018 -0.0067 0.0000 0.0127 Y -0.0162 0.0000 0.0075 0.0101 0.0000 0.0115 Z 0.0000 -0.0151 0.0000 0.0000 0.0137 0.0000 AT. 21 SI X 0.0183 0.0000 0.0018 -0.0067 0.0000 -0.0127 Y -0.0162 0.0000 0.0075 -0.0101 0.0000 0.0115 Z 0.0000 0.0151 0.0000 0.0000 -0.0137 0.0000 AT. 22 SI X -0.0183 0.0000 0.0018 -0.0067 0.0000 -0.0127 Y 0.0162 0.0000 0.0075 -0.0101 0.0000 0.0115 Z 0.0000 0.0151 0.0000 0.0000 0.0137 0.0000 AT. 23 O X -0.0088 0.0189 0.0124 0.0060 -0.0103 0.0120 Y -0.0035 -0.0089 -0.0224 -0.0130 0.0006 0.0130 Z 0.0012 0.0277 0.0093 0.0032 0.0040 0.0022 AT. 24 O X 0.0088 -0.0189 0.0124 0.0060 -0.0103 0.0120 Y 0.0035 0.0089 -0.0224 -0.0130 0.0006 0.0130 Z 0.0012 0.0277 -0.0093 -0.0032 -0.0040 -0.0022 AT. 25 O X -0.0088 0.0189 -0.0124 0.0060 0.0103 -0.0120 Y 0.0035 0.0089 -0.0224 0.0130 0.0006 0.0130 Z -0.0012 -0.0277 0.0093 -0.0032 0.0040 0.0022 AT. 26 O X 0.0088 -0.0189 -0.0124 0.0060 0.0103 -0.0120 Y -0.0035 -0.0089 -0.0224 0.0130 0.0006 0.0130 Z -0.0012 -0.0277 -0.0093 0.0032 -0.0040 -0.0022 AT. 27 O X 0.0088 0.0189 0.0124 0.0060 0.0103 0.0120 Y 0.0035 -0.0089 -0.0224 -0.0130 -0.0006 0.0130 Z -0.0012 0.0277 0.0093 0.0032 -0.0040 0.0022 AT. 28 O X -0.0088 -0.0189 0.0124 0.0060 0.0103 0.0120 Y -0.0035 0.0089 -0.0224 -0.0130 -0.0006 0.0130 Z -0.0012 0.0277 -0.0093 -0.0032 0.0040 -0.0022 AT. 29 O X 0.0088 0.0189 -0.0124 0.0060 -0.0103 -0.0120 Y -0.0035 0.0089 -0.0224 0.0130 -0.0006 0.0130 Z 0.0012 -0.0277 0.0093 -0.0032 -0.0040 0.0022 AT. 30 O X -0.0088 -0.0189 -0.0124 0.0060 -0.0103 -0.0120 Y 0.0035 -0.0089 -0.0224 0.0130 -0.0006 0.0130 Z 0.0012 -0.0277 -0.0093 0.0032 0.0040 -0.0022 AT. 31 O X -0.0107 -0.0027 -0.0166 0.0054 0.0072 -0.0065 Y 0.0059 0.0211 -0.0105 0.0416 -0.0047 -0.0149 Z 0.0016 -0.0179 0.0115 -0.0284 -0.0244 0.0095 AT. 32 O X 0.0107 0.0027 -0.0166 0.0054 0.0072 -0.0065 Y -0.0059 -0.0211 -0.0105 0.0416 -0.0047 -0.0149 Z 0.0016 -0.0179 -0.0115 0.0284 0.0244 -0.0095 AT. 33 O X -0.0107 -0.0027 0.0166 0.0054 -0.0072 0.0065 Y -0.0059 -0.0211 -0.0105 -0.0416 -0.0047 -0.0149 Z -0.0016 0.0179 0.0115 0.0284 -0.0244 0.0095 AT. 34 O X 0.0107 0.0027 0.0166 0.0054 -0.0072 0.0065 Y 0.0059 0.0211 -0.0105 -0.0416 -0.0047 -0.0149 Z -0.0016 0.0179 -0.0115 -0.0284 0.0244 -0.0095 AT. 35 O X 0.0107 -0.0027 -0.0166 0.0054 -0.0072 -0.0065 Y -0.0059 0.0211 -0.0105 0.0416 0.0047 -0.0149 Z -0.0016 -0.0179 0.0115 -0.0284 0.0244 0.0095 AT. 36 O X -0.0107 0.0027 -0.0166 0.0054 -0.0072 -0.0065 Y 0.0059 -0.0211 -0.0105 0.0416 0.0047 -0.0149 Z -0.0016 -0.0179 -0.0115 0.0284 -0.0244 -0.0095 AT. 37 O X 0.0107 -0.0027 0.0166 0.0054 0.0072 0.0065 Y 0.0059 -0.0211 -0.0105 -0.0416 0.0047 -0.0149 Z 0.0016 0.0179 0.0115 0.0284 0.0244 0.0095 AT. 38 O X -0.0107 0.0027 0.0166 0.0054 0.0072 0.0065 Y -0.0059 0.0211 -0.0105 -0.0416 0.0047 -0.0149 Z 0.0016 0.0179 -0.0115 -0.0284 -0.0244 -0.0095 AT. 39 O X -0.0083 -0.0155 0.0011 -0.0028 0.0088 -0.0149 Y 0.0038 -0.0041 0.0044 -0.0047 0.0074 0.0131 Z 0.0021 0.0215 -0.0012 -0.0030 0.0057 0.0002 AT. 40 O X 0.0083 0.0155 0.0011 -0.0028 0.0088 -0.0149 Y -0.0038 0.0041 0.0044 -0.0047 0.0074 0.0131 Z 0.0021 0.0215 0.0012 0.0030 -0.0057 -0.0002 AT. 41 O X -0.0083 -0.0155 -0.0011 -0.0028 -0.0088 0.0149 Y -0.0038 0.0041 0.0044 0.0047 0.0074 0.0131 Z -0.0021 -0.0215 -0.0012 0.0030 0.0057 0.0002 AT. 42 O X 0.0083 0.0155 -0.0011 -0.0028 -0.0088 0.0149 Y 0.0038 -0.0041 0.0044 0.0047 0.0074 0.0131 Z -0.0021 -0.0215 0.0012 -0.0030 -0.0057 -0.0002 AT. 43 O X 0.0083 -0.0155 0.0011 -0.0028 -0.0088 -0.0149 Y -0.0038 -0.0041 0.0044 -0.0047 -0.0074 0.0131 Z -0.0021 0.0215 -0.0012 -0.0030 -0.0057 0.0002 AT. 44 O X -0.0083 0.0155 0.0011 -0.0028 -0.0088 -0.0149 Y 0.0038 0.0041 0.0044 -0.0047 -0.0074 0.0131 Z -0.0021 0.0215 0.0012 0.0030 0.0057 -0.0002 AT. 45 O X 0.0083 -0.0155 -0.0011 -0.0028 0.0088 0.0149 Y 0.0038 0.0041 0.0044 0.0047 -0.0074 0.0131 Z 0.0021 -0.0215 -0.0012 0.0030 -0.0057 0.0002 AT. 46 O X -0.0083 0.0155 -0.0011 -0.0028 0.0088 0.0149 Y -0.0038 -0.0041 0.0044 0.0047 -0.0074 0.0131 Z 0.0021 -0.0215 0.0012 -0.0030 0.0057 -0.0002 AT. 47 O X 0.0184 0.0000 -0.0042 -0.0080 0.0000 0.0102 Y 0.0214 0.0000 0.0451 0.0038 0.0000 -0.0014 Z 0.0000 -0.0220 0.0000 0.0000 -0.0030 0.0000 AT. 48 O X -0.0184 0.0000 -0.0042 -0.0080 0.0000 0.0102 Y -0.0214 0.0000 0.0451 0.0038 0.0000 -0.0014 Z 0.0000 -0.0220 0.0000 0.0000 0.0030 0.0000 AT. 49 O X 0.0184 0.0000 0.0042 -0.0080 0.0000 -0.0102 Y -0.0214 0.0000 0.0451 -0.0038 0.0000 -0.0014 Z 0.0000 0.0220 0.0000 0.0000 -0.0030 0.0000 AT. 50 O X -0.0184 0.0000 0.0042 -0.0080 0.0000 -0.0102 Y 0.0214 0.0000 0.0451 -0.0038 0.0000 -0.0014 Z 0.0000 0.0220 0.0000 0.0000 0.0030 0.0000 AT. 51 O X -0.0161 0.0000 0.0082 -0.0045 0.0000 -0.0179 Y 0.0135 0.0000 0.0065 -0.0066 0.0000 -0.0054 Z 0.0000 -0.0036 0.0000 0.0000 0.0287 0.0000 AT. 52 O X 0.0161 0.0000 0.0082 -0.0045 0.0000 -0.0179 Y -0.0135 0.0000 0.0065 -0.0066 0.0000 -0.0054 Z 0.0000 -0.0036 0.0000 0.0000 -0.0287 0.0000 AT. 53 O X -0.0161 0.0000 -0.0082 -0.0045 0.0000 0.0179 Y -0.0135 0.0000 0.0065 0.0066 0.0000 -0.0054 Z 0.0000 0.0036 0.0000 0.0000 0.0287 0.0000 AT. 54 O X 0.0161 0.0000 -0.0082 -0.0045 0.0000 0.0179 Y 0.0135 0.0000 0.0065 0.0066 0.0000 -0.0054 Z 0.0000 0.0036 0.0000 0.0000 -0.0287 0.0000 AT. 55 O X -0.0124 0.0000 -0.0187 -0.0023 0.0000 0.0019 Y 0.0201 0.0000 0.0052 0.0087 0.0000 0.0126 Z 0.0000 -0.0058 0.0000 0.0000 -0.0185 0.0000 AT. 56 O X 0.0124 0.0000 -0.0187 -0.0023 0.0000 0.0019 Y -0.0201 0.0000 0.0052 0.0087 0.0000 0.0126 Z 0.0000 -0.0058 0.0000 0.0000 0.0185 0.0000 AT. 57 O X -0.0124 0.0000 0.0187 -0.0023 0.0000 -0.0019 Y -0.0201 0.0000 0.0052 -0.0087 0.0000 0.0126 Z 0.0000 0.0058 0.0000 0.0000 -0.0185 0.0000 AT. 58 O X 0.0124 0.0000 0.0187 -0.0023 0.0000 -0.0019 Y 0.0201 0.0000 0.0052 -0.0087 0.0000 0.0126 Z 0.0000 0.0058 0.0000 0.0000 0.0185 0.0000 FREQ(CM**-1) 291.91 296.09 298.08 298.22 299.10 303.40 AT. 1 FE X 0.0000 0.0125 -0.0099 0.0000 -0.0015 -0.0054 Y -0.0157 0.0000 0.0000 -0.0048 0.0000 0.0000 Z -0.0040 0.0000 0.0000 0.0007 0.0000 0.0000 AT. 2 FE X 0.0000 -0.0125 -0.0099 0.0000 0.0015 -0.0054 Y 0.0157 0.0000 0.0000 0.0048 0.0000 0.0000 Z -0.0040 0.0000 0.0000 0.0007 0.0000 0.0000 AT. 3 FE X 0.0000 -0.0125 0.0099 0.0000 -0.0015 -0.0054 Y 0.0157 0.0000 0.0000 0.0048 0.0000 0.0000 Z 0.0040 0.0000 0.0000 -0.0007 0.0000 0.0000 AT. 4 FE X 0.0000 0.0125 0.0099 0.0000 0.0015 -0.0054 Y -0.0157 0.0000 0.0000 -0.0048 0.0000 0.0000 Z 0.0040 0.0000 0.0000 -0.0007 0.0000 0.0000 AT. 5 AL X 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0037 Y 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0138 Z -0.0120 0.0138 0.0000 0.0012 0.0006 0.0000 AT. 6 AL X 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0037 Y 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0138 Z -0.0120 -0.0138 0.0000 0.0012 -0.0006 0.0000 AT. 7 AL X 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0037 Y 0.0000 0.0000 -0.0197 0.0000 0.0000 -0.0138 Z 0.0120 -0.0138 0.0000 -0.0012 0.0006 0.0000 AT. 8 AL X 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0037 Y 0.0000 0.0000 0.0197 0.0000 0.0000 0.0138 Z 0.0120 0.0138 0.0000 -0.0012 -0.0006 0.0000 AT. 9 AL X -0.0029 0.0070 0.0000 -0.0031 0.0000 0.0111 Y 0.0059 0.0075 0.0000 -0.0277 0.0000 0.0182 Z 0.0000 0.0000 0.0074 0.0000 -0.0212 0.0000 AT. 10 AL X 0.0029 -0.0070 0.0000 0.0031 0.0000 0.0111 Y -0.0059 -0.0075 0.0000 0.0277 0.0000 0.0182 Z 0.0000 0.0000 -0.0074 0.0000 -0.0212 0.0000 AT. 11 AL X 0.0029 0.0070 0.0000 0.0031 0.0000 0.0111 Y 0.0059 -0.0075 0.0000 -0.0277 0.0000 -0.0182 Z 0.0000 0.0000 -0.0074 0.0000 0.0212 0.0000 AT. 12 AL X -0.0029 -0.0070 0.0000 -0.0031 0.0000 0.0111 Y -0.0059 0.0075 0.0000 0.0277 0.0000 -0.0182 Z 0.0000 0.0000 0.0074 0.0000 0.0212 0.0000 AT. 13 SI X 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0065 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0331 0.0000 0.0000 -0.0270 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0065 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z -0.0331 0.0000 0.0000 0.0270 0.0000 0.0000 AT. 15 SI X -0.0067 -0.0095 0.0000 -0.0014 0.0000 -0.0106 Y -0.0056 0.0055 0.0000 -0.0059 0.0000 -0.0035 Z 0.0000 0.0000 0.0113 0.0000 -0.0084 0.0000 AT. 16 SI X 0.0067 0.0095 0.0000 0.0014 0.0000 -0.0106 Y 0.0056 -0.0055 0.0000 0.0059 0.0000 -0.0035 Z 0.0000 0.0000 -0.0113 0.0000 -0.0084 0.0000 AT. 17 SI X 0.0067 -0.0095 0.0000 0.0014 0.0000 -0.0106 Y -0.0056 -0.0055 0.0000 -0.0059 0.0000 0.0035 Z 0.0000 0.0000 -0.0113 0.0000 0.0084 0.0000 AT. 18 SI X -0.0067 0.0095 0.0000 -0.0014 0.0000 -0.0106 Y 0.0056 0.0055 0.0000 0.0059 0.0000 0.0035 Z 0.0000 0.0000 0.0113 0.0000 0.0084 0.0000 AT. 19 SI X -0.0053 -0.0165 0.0000 0.0021 0.0000 0.0097 Y -0.0061 0.0110 0.0000 0.0019 0.0000 -0.0031 Z 0.0000 0.0000 0.0022 0.0000 -0.0095 0.0000 AT. 20 SI X 0.0053 0.0165 0.0000 -0.0021 0.0000 0.0097 Y 0.0061 -0.0110 0.0000 -0.0019 0.0000 -0.0031 Z 0.0000 0.0000 -0.0022 0.0000 -0.0095 0.0000 AT. 21 SI X 0.0053 -0.0165 0.0000 -0.0021 0.0000 0.0097 Y -0.0061 -0.0110 0.0000 0.0019 0.0000 0.0031 Z 0.0000 0.0000 -0.0022 0.0000 0.0095 0.0000 AT. 22 SI X -0.0053 0.0165 0.0000 0.0021 0.0000 0.0097 Y 0.0061 0.0110 0.0000 -0.0019 0.0000 0.0031 Z 0.0000 0.0000 0.0022 0.0000 0.0095 0.0000 AT. 23 O X -0.0006 -0.0049 -0.0002 0.0020 0.0074 -0.0179 Y -0.0072 -0.0083 -0.0102 -0.0066 -0.0060 0.0196 Z -0.0046 0.0010 -0.0088 0.0016 0.0127 -0.0093 AT. 24 O X 0.0006 0.0049 -0.0002 -0.0020 -0.0074 -0.0179 Y 0.0072 0.0083 -0.0102 0.0066 0.0060 0.0196 Z -0.0046 0.0010 0.0088 0.0016 0.0127 0.0093 AT. 25 O X 0.0006 -0.0049 -0.0002 -0.0020 0.0074 -0.0179 Y -0.0072 0.0083 0.0102 -0.0066 0.0060 -0.0196 Z -0.0046 -0.0010 0.0088 0.0016 -0.0127 0.0093 AT. 26 O X -0.0006 0.0049 -0.0002 0.0020 -0.0074 -0.0179 Y 0.0072 -0.0083 0.0102 0.0066 -0.0060 -0.0196 Z -0.0046 -0.0010 -0.0088 0.0016 -0.0127 -0.0093 AT. 27 O X 0.0006 0.0049 0.0002 -0.0020 0.0074 -0.0179 Y 0.0072 0.0083 0.0102 0.0066 -0.0060 0.0196 Z 0.0046 -0.0010 0.0088 -0.0016 0.0127 -0.0093 AT. 28 O X -0.0006 -0.0049 0.0002 0.0020 -0.0074 -0.0179 Y -0.0072 -0.0083 0.0102 -0.0066 0.0060 0.0196 Z 0.0046 -0.0010 -0.0088 -0.0016 0.0127 0.0093 AT. 29 O X -0.0006 0.0049 0.0002 0.0020 0.0074 -0.0179 Y 0.0072 -0.0083 -0.0102 0.0066 0.0060 -0.0196 Z 0.0046 0.0010 -0.0088 -0.0016 -0.0127 0.0093 AT. 30 O X 0.0006 -0.0049 0.0002 -0.0020 -0.0074 -0.0179 Y -0.0072 0.0083 -0.0102 -0.0066 -0.0060 -0.0196 Z 0.0046 0.0010 0.0088 -0.0016 -0.0127 -0.0093 AT. 31 O X 0.0213 0.0064 0.0142 0.0059 0.0000 0.0020 Y -0.0234 -0.0128 -0.0030 -0.0199 -0.0307 0.0124 Z 0.0269 0.0061 -0.0015 -0.0084 0.0343 -0.0187 AT. 32 O X -0.0213 -0.0064 0.0142 -0.0059 0.0000 0.0020 Y 0.0234 0.0128 -0.0030 0.0199 0.0307 0.0124 Z 0.0269 0.0061 0.0015 -0.0084 0.0343 0.0187 AT. 33 O X -0.0213 0.0064 0.0142 -0.0059 0.0000 0.0020 Y -0.0234 0.0128 0.0030 -0.0199 0.0307 -0.0124 Z 0.0269 -0.0061 0.0015 -0.0084 -0.0343 0.0187 AT. 34 O X 0.0213 -0.0064 0.0142 0.0059 0.0000 0.0020 Y 0.0234 -0.0128 0.0030 0.0199 -0.0307 -0.0124 Z 0.0269 -0.0061 -0.0015 -0.0084 -0.0343 -0.0187 AT. 35 O X -0.0213 -0.0064 -0.0142 -0.0059 0.0000 0.0020 Y 0.0234 0.0128 0.0030 0.0199 -0.0307 0.0124 Z -0.0269 -0.0061 0.0015 0.0084 0.0343 -0.0187 AT. 36 O X 0.0213 0.0064 -0.0142 0.0059 0.0000 0.0020 Y -0.0234 -0.0128 0.0030 -0.0199 0.0307 0.0124 Z -0.0269 -0.0061 -0.0015 0.0084 0.0343 0.0187 AT. 37 O X 0.0213 -0.0064 -0.0142 0.0059 0.0000 0.0020 Y 0.0234 -0.0128 -0.0030 0.0199 0.0307 -0.0124 Z -0.0269 0.0061 -0.0015 0.0084 -0.0343 0.0187 AT. 38 O X -0.0213 0.0064 -0.0142 -0.0059 0.0000 0.0020 Y -0.0234 0.0128 -0.0030 -0.0199 -0.0307 -0.0124 Z -0.0269 0.0061 0.0015 0.0084 -0.0343 -0.0187 AT. 39 O X 0.0001 0.0171 0.0098 0.0090 -0.0072 0.0154 Y 0.0109 0.0138 -0.0166 -0.0016 -0.0034 0.0089 Z -0.0063 -0.0030 0.0054 -0.0059 0.0124 -0.0103 AT. 40 O X -0.0001 -0.0171 0.0098 -0.0090 0.0072 0.0154 Y -0.0109 -0.0138 -0.0166 0.0016 0.0034 0.0089 Z -0.0063 -0.0030 -0.0054 -0.0059 0.0124 0.0103 AT. 41 O X -0.0001 0.0171 0.0098 -0.0090 -0.0072 0.0154 Y 0.0109 -0.0138 0.0166 -0.0016 0.0034 -0.0089 Z -0.0063 0.0030 -0.0054 -0.0059 -0.0124 0.0103 AT. 42 O X 0.0001 -0.0171 0.0098 0.0090 0.0072 0.0154 Y -0.0109 0.0138 0.0166 0.0016 -0.0034 -0.0089 Z -0.0063 0.0030 0.0054 -0.0059 -0.0124 -0.0103 AT. 43 O X -0.0001 -0.0171 -0.0098 -0.0090 -0.0072 0.0154 Y -0.0109 -0.0138 0.0166 0.0016 -0.0034 0.0089 Z 0.0063 0.0030 -0.0054 0.0059 0.0124 -0.0103 AT. 44 O X 0.0001 0.0171 -0.0098 0.0090 0.0072 0.0154 Y 0.0109 0.0138 0.0166 -0.0016 0.0034 0.0089 Z 0.0063 0.0030 0.0054 0.0059 0.0124 0.0103 AT. 45 O X 0.0001 -0.0171 -0.0098 0.0090 -0.0072 0.0154 Y -0.0109 0.0138 -0.0166 0.0016 0.0034 -0.0089 Z 0.0063 -0.0030 0.0054 0.0059 -0.0124 0.0103 AT. 46 O X -0.0001 0.0171 -0.0098 -0.0090 0.0072 0.0154 Y 0.0109 -0.0138 -0.0166 -0.0016 -0.0034 -0.0089 Z 0.0063 -0.0030 -0.0054 0.0059 -0.0124 -0.0103 AT. 47 O X -0.0014 -0.0121 0.0000 0.0067 0.0000 0.0066 Y -0.0002 -0.0059 0.0000 -0.0045 0.0000 0.0264 Z 0.0000 0.0000 -0.0289 0.0000 -0.0071 0.0000 AT. 48 O X 0.0014 0.0121 0.0000 -0.0067 0.0000 0.0066 Y 0.0002 0.0059 0.0000 0.0045 0.0000 0.0264 Z 0.0000 0.0000 0.0289 0.0000 -0.0071 0.0000 AT. 49 O X 0.0014 -0.0121 0.0000 -0.0067 0.0000 0.0066 Y -0.0002 0.0059 0.0000 -0.0045 0.0000 -0.0264 Z 0.0000 0.0000 0.0289 0.0000 0.0071 0.0000 AT. 50 O X -0.0014 0.0121 0.0000 0.0067 0.0000 0.0066 Y 0.0002 -0.0059 0.0000 0.0045 0.0000 -0.0264 Z 0.0000 0.0000 -0.0289 0.0000 0.0071 0.0000 AT. 51 O X -0.0026 -0.0389 0.0000 0.0014 0.0000 0.0093 Y 0.0002 -0.0312 0.0000 -0.0087 0.0000 0.0166 Z 0.0000 0.0000 0.0011 0.0000 -0.0042 0.0000 AT. 52 O X 0.0026 0.0389 0.0000 -0.0014 0.0000 0.0093 Y -0.0002 0.0312 0.0000 0.0087 0.0000 0.0166 Z 0.0000 0.0000 -0.0011 0.0000 -0.0042 0.0000 AT. 53 O X 0.0026 -0.0389 0.0000 -0.0014 0.0000 0.0093 Y 0.0002 0.0312 0.0000 -0.0087 0.0000 -0.0166 Z 0.0000 0.0000 -0.0011 0.0000 0.0042 0.0000 AT. 54 O X -0.0026 0.0389 0.0000 0.0014 0.0000 0.0093 Y -0.0002 -0.0312 0.0000 0.0087 0.0000 -0.0166 Z 0.0000 0.0000 0.0011 0.0000 0.0042 0.0000 AT. 55 O X -0.0011 -0.0077 0.0000 -0.0503 0.0000 -0.0022 Y -0.0086 0.0056 0.0000 0.0134 0.0000 -0.0029 Z 0.0000 0.0000 -0.0273 0.0000 -0.0034 0.0000 AT. 56 O X 0.0011 0.0077 0.0000 0.0503 0.0000 -0.0022 Y 0.0086 -0.0056 0.0000 -0.0134 0.0000 -0.0029 Z 0.0000 0.0000 0.0273 0.0000 -0.0034 0.0000 AT. 57 O X 0.0011 -0.0077 0.0000 0.0503 0.0000 -0.0022 Y -0.0086 -0.0056 0.0000 0.0134 0.0000 0.0029 Z 0.0000 0.0000 0.0273 0.0000 0.0034 0.0000 AT. 58 O X -0.0011 0.0077 0.0000 -0.0503 0.0000 -0.0022 Y 0.0086 0.0056 0.0000 -0.0134 0.0000 0.0029 Z 0.0000 0.0000 -0.0273 0.0000 0.0034 0.0000 FREQ(CM**-1) 306.51 313.24 316.38 317.48 330.46 331.12 AT. 1 FE X -0.0129 0.0000 0.0245 0.0000 0.0163 0.0000 Y 0.0000 -0.0088 0.0000 -0.0142 0.0000 0.0051 Z 0.0000 0.0009 0.0000 -0.0004 0.0000 -0.0005 AT. 2 FE X 0.0129 0.0000 0.0245 0.0000 0.0163 0.0000 Y 0.0000 0.0088 0.0000 -0.0142 0.0000 -0.0051 Z 0.0000 0.0009 0.0000 0.0004 0.0000 -0.0005 AT. 3 FE X 0.0129 0.0000 0.0245 0.0000 -0.0163 0.0000 Y 0.0000 0.0088 0.0000 0.0142 0.0000 0.0051 Z 0.0000 -0.0009 0.0000 0.0004 0.0000 -0.0005 AT. 4 FE X -0.0129 0.0000 0.0245 0.0000 -0.0163 0.0000 Y 0.0000 -0.0088 0.0000 0.0142 0.0000 -0.0051 Z 0.0000 -0.0009 0.0000 -0.0004 0.0000 -0.0005 AT. 5 AL X 0.0000 0.0000 -0.0058 0.0136 0.0126 0.0000 Y 0.0000 0.0000 0.0104 0.0272 -0.0032 0.0000 Z -0.0181 -0.0021 0.0000 0.0000 0.0000 -0.0041 AT. 6 AL X 0.0000 0.0000 -0.0058 -0.0136 0.0126 0.0000 Y 0.0000 0.0000 -0.0104 0.0272 0.0032 0.0000 Z 0.0181 -0.0021 0.0000 0.0000 0.0000 -0.0041 AT. 7 AL X 0.0000 0.0000 -0.0058 -0.0136 -0.0126 0.0000 Y 0.0000 0.0000 0.0104 -0.0272 0.0032 0.0000 Z 0.0181 0.0021 0.0000 0.0000 0.0000 -0.0041 AT. 8 AL X 0.0000 0.0000 -0.0058 0.0136 -0.0126 0.0000 Y 0.0000 0.0000 -0.0104 -0.0272 -0.0032 0.0000 Z -0.0181 0.0021 0.0000 0.0000 0.0000 -0.0041 AT. 9 AL X -0.0059 -0.0100 -0.0134 0.0000 0.0000 0.0000 Y 0.0003 -0.0010 0.0118 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0097 0.0157 0.0218 AT. 10 AL X 0.0059 0.0100 -0.0134 0.0000 0.0000 0.0000 Y -0.0003 0.0010 0.0118 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0097 -0.0157 0.0218 AT. 11 AL X -0.0059 0.0100 -0.0134 0.0000 0.0000 0.0000 Y -0.0003 -0.0010 -0.0118 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0097 -0.0157 0.0218 AT. 12 AL X 0.0059 -0.0100 -0.0134 0.0000 0.0000 0.0000 Y 0.0003 0.0010 -0.0118 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0097 0.0157 0.0218 AT. 13 SI X 0.0000 0.0000 -0.0165 0.0000 -0.0357 0.0000 Y 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 Z 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0173 AT. 14 SI X 0.0000 0.0000 -0.0165 0.0000 0.0357 0.0000 Y 0.0000 0.0000 0.0000 -0.0148 0.0000 0.0000 Z 0.0000 0.0066 0.0000 0.0000 0.0000 0.0173 AT. 15 SI X 0.0056 -0.0074 -0.0046 0.0000 0.0000 0.0000 Y 0.0033 -0.0032 0.0114 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0082 0.0004 -0.0047 AT. 16 SI X -0.0056 0.0074 -0.0046 0.0000 0.0000 0.0000 Y -0.0033 0.0032 0.0114 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0082 -0.0004 -0.0047 AT. 17 SI X 0.0056 0.0074 -0.0046 0.0000 0.0000 0.0000 Y -0.0033 -0.0032 -0.0114 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0082 -0.0004 -0.0047 AT. 18 SI X -0.0056 -0.0074 -0.0046 0.0000 0.0000 0.0000 Y 0.0033 0.0032 -0.0114 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0082 0.0004 -0.0047 AT. 19 SI X 0.0120 0.0093 -0.0005 0.0000 0.0000 0.0000 Y 0.0105 -0.0095 -0.0043 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0068 -0.0019 -0.0020 AT. 20 SI X -0.0120 -0.0093 -0.0005 0.0000 0.0000 0.0000 Y -0.0105 0.0095 -0.0043 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0068 0.0019 -0.0020 AT. 21 SI X 0.0120 -0.0093 -0.0005 0.0000 0.0000 0.0000 Y -0.0105 -0.0095 0.0043 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0068 0.0019 -0.0020 AT. 22 SI X -0.0120 0.0093 -0.0005 0.0000 0.0000 0.0000 Y 0.0105 0.0095 0.0043 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0068 -0.0019 -0.0020 AT. 23 O X 0.0252 0.0237 -0.0053 0.0022 -0.0020 0.0093 Y -0.0018 -0.0135 -0.0116 0.0208 0.0000 0.0019 Z 0.0158 0.0154 -0.0018 0.0043 -0.0001 0.0009 AT. 24 O X -0.0252 -0.0237 -0.0053 0.0022 -0.0020 -0.0093 Y 0.0018 0.0135 -0.0116 0.0208 0.0000 -0.0019 Z 0.0158 0.0154 0.0018 -0.0043 0.0001 0.0009 AT. 25 O X 0.0252 -0.0237 -0.0053 -0.0022 -0.0020 -0.0093 Y 0.0018 -0.0135 0.0116 0.0208 0.0000 0.0019 Z -0.0158 0.0154 0.0018 0.0043 0.0001 0.0009 AT. 26 O X -0.0252 0.0237 -0.0053 -0.0022 -0.0020 0.0093 Y -0.0018 0.0135 0.0116 0.0208 0.0000 -0.0019 Z -0.0158 0.0154 -0.0018 -0.0043 -0.0001 0.0009 AT. 27 O X -0.0252 -0.0237 -0.0053 -0.0022 0.0020 0.0093 Y 0.0018 0.0135 -0.0116 -0.0208 0.0000 0.0019 Z -0.0158 -0.0154 -0.0018 -0.0043 0.0001 0.0009 AT. 28 O X 0.0252 0.0237 -0.0053 -0.0022 0.0020 -0.0093 Y -0.0018 -0.0135 -0.0116 -0.0208 0.0000 -0.0019 Z -0.0158 -0.0154 0.0018 0.0043 -0.0001 0.0009 AT. 29 O X -0.0252 0.0237 -0.0053 0.0022 0.0020 -0.0093 Y -0.0018 0.0135 0.0116 -0.0208 0.0000 0.0019 Z 0.0158 -0.0154 0.0018 -0.0043 -0.0001 0.0009 AT. 30 O X 0.0252 -0.0237 -0.0053 0.0022 0.0020 0.0093 Y 0.0018 -0.0135 0.0116 -0.0208 0.0000 -0.0019 Z 0.0158 -0.0154 -0.0018 0.0043 0.0001 0.0009 AT. 31 O X 0.0033 -0.0008 -0.0189 0.0034 -0.0268 -0.0152 Y 0.0030 0.0091 0.0015 -0.0034 -0.0117 0.0330 Z -0.0031 -0.0106 -0.0051 0.0111 -0.0011 -0.0041 AT. 32 O X -0.0033 0.0008 -0.0189 0.0034 -0.0268 0.0152 Y -0.0030 -0.0091 0.0015 -0.0034 -0.0117 -0.0330 Z -0.0031 -0.0106 0.0051 -0.0111 0.0011 -0.0041 AT. 33 O X 0.0033 0.0008 -0.0189 -0.0034 -0.0268 0.0152 Y -0.0030 0.0091 -0.0015 -0.0034 0.0117 0.0330 Z 0.0031 -0.0106 0.0051 0.0111 0.0011 -0.0041 AT. 34 O X -0.0033 -0.0008 -0.0189 -0.0034 -0.0268 -0.0152 Y 0.0030 -0.0091 -0.0015 -0.0034 0.0117 -0.0330 Z 0.0031 -0.0106 -0.0051 -0.0111 -0.0011 -0.0041 AT. 35 O X -0.0033 0.0008 -0.0189 -0.0034 0.0268 -0.0152 Y -0.0030 -0.0091 0.0015 0.0034 0.0117 0.0330 Z 0.0031 0.0106 -0.0051 -0.0111 0.0011 -0.0041 AT. 36 O X 0.0033 -0.0008 -0.0189 -0.0034 0.0268 0.0152 Y 0.0030 0.0091 0.0015 0.0034 0.0117 -0.0330 Z 0.0031 0.0106 0.0051 0.0111 -0.0011 -0.0041 AT. 37 O X -0.0033 -0.0008 -0.0189 0.0034 0.0268 0.0152 Y 0.0030 -0.0091 -0.0015 0.0034 -0.0117 0.0330 Z -0.0031 0.0106 0.0051 -0.0111 -0.0011 -0.0041 AT. 38 O X 0.0033 0.0008 -0.0189 0.0034 0.0268 -0.0152 Y -0.0030 0.0091 -0.0015 0.0034 -0.0117 -0.0330 Z -0.0031 0.0106 -0.0051 0.0111 0.0011 -0.0041 AT. 39 O X -0.0012 0.0126 0.0003 -0.0032 0.0096 -0.0073 Y 0.0229 0.0177 0.0166 0.0123 -0.0022 -0.0010 Z -0.0115 -0.0080 -0.0056 0.0046 -0.0035 0.0021 AT. 40 O X 0.0012 -0.0126 0.0003 -0.0032 0.0096 0.0073 Y -0.0229 -0.0177 0.0166 0.0123 -0.0022 0.0010 Z -0.0115 -0.0080 0.0056 -0.0046 0.0035 0.0021 AT. 41 O X -0.0012 -0.0126 0.0003 0.0032 0.0096 0.0073 Y -0.0229 0.0177 -0.0166 0.0123 0.0022 -0.0010 Z 0.0115 -0.0080 0.0056 0.0046 0.0035 0.0021 AT. 42 O X 0.0012 0.0126 0.0003 0.0032 0.0096 -0.0073 Y 0.0229 -0.0177 -0.0166 0.0123 0.0022 0.0010 Z 0.0115 -0.0080 -0.0056 -0.0046 -0.0035 0.0021 AT. 43 O X 0.0012 -0.0126 0.0003 0.0032 -0.0096 -0.0073 Y -0.0229 -0.0177 0.0166 -0.0123 0.0022 -0.0010 Z 0.0115 0.0080 -0.0056 -0.0046 0.0035 0.0021 AT. 44 O X -0.0012 0.0126 0.0003 0.0032 -0.0096 0.0073 Y 0.0229 0.0177 0.0166 -0.0123 0.0022 0.0010 Z 0.0115 0.0080 0.0056 0.0046 -0.0035 0.0021 AT. 45 O X 0.0012 0.0126 0.0003 -0.0032 -0.0096 0.0073 Y 0.0229 -0.0177 -0.0166 -0.0123 -0.0022 -0.0010 Z -0.0115 0.0080 0.0056 -0.0046 -0.0035 0.0021 AT. 46 O X -0.0012 -0.0126 0.0003 -0.0032 -0.0096 -0.0073 Y -0.0229 0.0177 -0.0166 -0.0123 -0.0022 0.0010 Z -0.0115 0.0080 -0.0056 0.0046 0.0035 0.0021 AT. 47 O X 0.0152 0.0049 -0.0023 0.0000 0.0000 0.0000 Y -0.0229 0.0211 -0.0076 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0313 -0.0247 -0.0306 AT. 48 O X -0.0152 -0.0049 -0.0023 0.0000 0.0000 0.0000 Y 0.0229 -0.0211 -0.0076 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0313 0.0247 -0.0306 AT. 49 O X 0.0152 -0.0049 -0.0023 0.0000 0.0000 0.0000 Y 0.0229 0.0211 0.0076 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0313 0.0247 -0.0306 AT. 50 O X -0.0152 0.0049 -0.0023 0.0000 0.0000 0.0000 Y -0.0229 -0.0211 0.0076 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0313 -0.0247 -0.0306 AT. 51 O X -0.0115 0.0180 0.0007 0.0000 0.0000 0.0000 Y -0.0154 0.0263 0.0199 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0035 -0.0189 -0.0164 AT. 52 O X 0.0115 -0.0180 0.0007 0.0000 0.0000 0.0000 Y 0.0154 -0.0263 0.0199 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0035 0.0189 -0.0164 AT. 53 O X -0.0115 -0.0180 0.0007 0.0000 0.0000 0.0000 Y 0.0154 0.0263 -0.0199 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0035 0.0189 -0.0164 AT. 54 O X 0.0115 0.0180 0.0007 0.0000 0.0000 0.0000 Y -0.0154 -0.0263 -0.0199 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0035 -0.0189 -0.0164 AT. 55 O X 0.0094 0.0089 0.0184 0.0000 0.0000 0.0000 Y 0.0076 -0.0099 -0.0042 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0235 0.0064 0.0165 AT. 56 O X -0.0094 -0.0089 0.0184 0.0000 0.0000 0.0000 Y -0.0076 0.0099 -0.0042 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0235 -0.0064 0.0165 AT. 57 O X 0.0094 -0.0089 0.0184 0.0000 0.0000 0.0000 Y -0.0076 -0.0099 0.0042 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0235 -0.0064 0.0165 AT. 58 O X -0.0094 0.0089 0.0184 0.0000 0.0000 0.0000 Y 0.0076 0.0099 0.0042 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0235 0.0064 0.0165 FREQ(CM**-1) 335.88 338.71 341.63 343.91 345.20 345.89 AT. 1 FE X 0.0077 0.0000 0.0000 -0.0026 -0.0042 -0.0139 Y 0.0000 -0.0147 0.0018 0.0000 0.0000 0.0000 Z 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 AT. 2 FE X -0.0077 0.0000 0.0000 0.0026 -0.0042 -0.0139 Y 0.0000 -0.0147 0.0018 0.0000 0.0000 0.0000 Z 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 AT. 3 FE X -0.0077 0.0000 0.0000 0.0026 -0.0042 0.0139 Y 0.0000 0.0147 0.0018 0.0000 0.0000 0.0000 Z 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 AT. 4 FE X 0.0077 0.0000 0.0000 -0.0026 -0.0042 0.0139 Y 0.0000 0.0147 0.0018 0.0000 0.0000 0.0000 Z 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 AT. 5 AL X 0.0000 -0.0259 -0.0015 0.0000 -0.0105 0.0095 Y 0.0000 0.0125 -0.0065 0.0000 0.0228 -0.0277 Z 0.0115 0.0000 0.0000 0.0253 0.0000 0.0000 AT. 6 AL X 0.0000 0.0259 0.0015 0.0000 -0.0105 0.0095 Y 0.0000 0.0125 -0.0065 0.0000 -0.0228 0.0277 Z -0.0115 0.0000 0.0000 -0.0253 0.0000 0.0000 AT. 7 AL X 0.0000 0.0259 -0.0015 0.0000 -0.0105 -0.0095 Y 0.0000 -0.0125 -0.0065 0.0000 0.0228 0.0277 Z -0.0115 0.0000 0.0000 -0.0253 0.0000 0.0000 AT. 8 AL X 0.0000 -0.0259 0.0015 0.0000 -0.0105 -0.0095 Y 0.0000 -0.0125 -0.0065 0.0000 -0.0228 -0.0277 Z 0.0115 0.0000 0.0000 0.0253 0.0000 0.0000 AT. 9 AL X -0.0035 0.0000 -0.0007 0.0040 0.0020 0.0000 Y 0.0191 0.0000 -0.0003 -0.0052 -0.0026 0.0000 Z 0.0000 -0.0040 0.0000 0.0000 0.0000 -0.0004 AT. 10 AL X 0.0035 0.0000 -0.0007 -0.0040 0.0020 0.0000 Y -0.0191 0.0000 -0.0003 0.0052 -0.0026 0.0000 Z 0.0000 0.0040 0.0000 0.0000 0.0000 0.0004 AT. 11 AL X -0.0035 0.0000 0.0007 0.0040 0.0020 0.0000 Y -0.0191 0.0000 -0.0003 0.0052 0.0026 0.0000 Z 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0004 AT. 12 AL X 0.0035 0.0000 0.0007 -0.0040 0.0020 0.0000 Y 0.0191 0.0000 -0.0003 -0.0052 0.0026 0.0000 Z 0.0000 0.0040 0.0000 0.0000 0.0000 -0.0004 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0264 0.0050 Y 0.0000 -0.0125 -0.0051 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0264 -0.0050 Y 0.0000 0.0125 -0.0051 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0061 0.0000 -0.0015 0.0122 -0.0030 0.0000 Y 0.0162 0.0000 0.0006 0.0124 0.0008 0.0000 Z 0.0000 0.0044 0.0000 0.0000 0.0000 -0.0031 AT. 16 SI X -0.0061 0.0000 -0.0015 -0.0122 -0.0030 0.0000 Y -0.0162 0.0000 0.0006 -0.0124 0.0008 0.0000 Z 0.0000 -0.0044 0.0000 0.0000 0.0000 0.0031 AT. 17 SI X 0.0061 0.0000 0.0015 0.0122 -0.0030 0.0000 Y -0.0162 0.0000 0.0006 -0.0124 -0.0008 0.0000 Z 0.0000 0.0044 0.0000 0.0000 0.0000 0.0031 AT. 18 SI X -0.0061 0.0000 0.0015 -0.0122 -0.0030 0.0000 Y 0.0162 0.0000 0.0006 0.0124 -0.0008 0.0000 Z 0.0000 -0.0044 0.0000 0.0000 0.0000 -0.0031 AT. 19 SI X 0.0090 0.0000 -0.0020 -0.0028 -0.0033 0.0000 Y 0.0033 0.0000 0.0008 0.0085 -0.0100 0.0000 Z 0.0000 0.0047 0.0000 0.0000 0.0000 0.0075 AT. 20 SI X -0.0090 0.0000 -0.0020 0.0028 -0.0033 0.0000 Y -0.0033 0.0000 0.0008 -0.0085 -0.0100 0.0000 Z 0.0000 -0.0047 0.0000 0.0000 0.0000 -0.0075 AT. 21 SI X 0.0090 0.0000 0.0020 -0.0028 -0.0033 0.0000 Y -0.0033 0.0000 0.0008 -0.0085 0.0100 0.0000 Z 0.0000 0.0047 0.0000 0.0000 0.0000 -0.0075 AT. 22 SI X -0.0090 0.0000 0.0020 0.0028 -0.0033 0.0000 Y 0.0033 0.0000 0.0008 0.0085 0.0100 0.0000 Z 0.0000 -0.0047 0.0000 0.0000 0.0000 0.0075 AT. 23 O X -0.0032 0.0005 -0.0224 0.0106 -0.0090 -0.0006 Y -0.0071 0.0122 0.0089 -0.0141 -0.0101 0.0247 Z -0.0067 0.0001 -0.0204 -0.0011 -0.0058 -0.0033 AT. 24 O X 0.0032 0.0005 -0.0224 -0.0106 -0.0090 -0.0006 Y 0.0071 0.0122 0.0089 0.0141 -0.0101 0.0247 Z -0.0067 -0.0001 0.0204 -0.0011 0.0058 0.0033 AT. 25 O X -0.0032 -0.0005 0.0224 0.0106 -0.0090 -0.0006 Y 0.0071 0.0122 0.0089 0.0141 0.0101 -0.0247 Z 0.0067 0.0001 -0.0204 0.0011 0.0058 0.0033 AT. 26 O X 0.0032 -0.0005 0.0224 -0.0106 -0.0090 -0.0006 Y -0.0071 0.0122 0.0089 -0.0141 0.0101 -0.0247 Z 0.0067 -0.0001 0.0204 0.0011 -0.0058 -0.0033 AT. 27 O X 0.0032 -0.0005 -0.0224 -0.0106 -0.0090 0.0006 Y 0.0071 -0.0122 0.0089 0.0141 -0.0101 -0.0247 Z 0.0067 -0.0001 -0.0204 0.0011 -0.0058 0.0033 AT. 28 O X -0.0032 -0.0005 -0.0224 0.0106 -0.0090 0.0006 Y -0.0071 -0.0122 0.0089 -0.0141 -0.0101 -0.0247 Z 0.0067 0.0001 0.0204 0.0011 0.0058 -0.0033 AT. 29 O X 0.0032 0.0005 0.0224 -0.0106 -0.0090 0.0006 Y -0.0071 -0.0122 0.0089 -0.0141 0.0101 0.0247 Z -0.0067 -0.0001 -0.0204 -0.0011 0.0058 -0.0033 AT. 30 O X -0.0032 0.0005 0.0224 0.0106 -0.0090 0.0006 Y 0.0071 -0.0122 0.0089 0.0141 0.0101 0.0247 Z -0.0067 0.0001 0.0204 -0.0011 -0.0058 0.0033 AT. 31 O X 0.0037 -0.0056 -0.0037 -0.0010 0.0216 0.0086 Y -0.0129 -0.0006 0.0011 0.0188 -0.0026 -0.0013 Z 0.0033 -0.0037 -0.0019 -0.0141 0.0067 0.0004 AT. 32 O X -0.0037 -0.0056 -0.0037 0.0010 0.0216 0.0086 Y 0.0129 -0.0006 0.0011 -0.0188 -0.0026 -0.0013 Z 0.0033 0.0037 0.0019 -0.0141 -0.0067 -0.0004 AT. 33 O X 0.0037 0.0056 0.0037 -0.0010 0.0216 0.0086 Y 0.0129 -0.0006 0.0011 -0.0188 0.0026 0.0013 Z -0.0033 -0.0037 -0.0019 0.0141 -0.0067 -0.0004 AT. 34 O X -0.0037 0.0056 0.0037 0.0010 0.0216 0.0086 Y -0.0129 -0.0006 0.0011 0.0188 0.0026 0.0013 Z -0.0033 0.0037 0.0019 0.0141 0.0067 0.0004 AT. 35 O X -0.0037 0.0056 -0.0037 0.0010 0.0216 -0.0086 Y 0.0129 0.0006 0.0011 -0.0188 -0.0026 0.0013 Z -0.0033 0.0037 -0.0019 0.0141 0.0067 -0.0004 AT. 36 O X 0.0037 0.0056 -0.0037 -0.0010 0.0216 -0.0086 Y -0.0129 0.0006 0.0011 0.0188 -0.0026 0.0013 Z -0.0033 -0.0037 0.0019 0.0141 -0.0067 0.0004 AT. 37 O X -0.0037 -0.0056 0.0037 0.0010 0.0216 -0.0086 Y -0.0129 0.0006 0.0011 0.0188 0.0026 -0.0013 Z 0.0033 0.0037 -0.0019 -0.0141 -0.0067 0.0004 AT. 38 O X 0.0037 -0.0056 0.0037 -0.0010 0.0216 -0.0086 Y 0.0129 0.0006 0.0011 -0.0188 0.0026 -0.0013 Z 0.0033 -0.0037 0.0019 -0.0141 0.0067 -0.0004 AT. 39 O X 0.0046 -0.0204 -0.0191 -0.0094 0.0006 0.0145 Y -0.0028 0.0144 -0.0124 -0.0113 0.0208 -0.0042 Z -0.0021 0.0002 0.0182 0.0190 -0.0098 0.0013 AT. 40 O X -0.0046 -0.0204 -0.0191 0.0094 0.0006 0.0145 Y 0.0028 0.0144 -0.0124 0.0113 0.0208 -0.0042 Z -0.0021 -0.0002 -0.0182 0.0190 0.0098 -0.0013 AT. 41 O X 0.0046 0.0204 0.0191 -0.0094 0.0006 0.0145 Y 0.0028 0.0144 -0.0124 0.0113 -0.0208 0.0042 Z 0.0021 0.0002 0.0182 -0.0190 0.0098 -0.0013 AT. 42 O X -0.0046 0.0204 0.0191 0.0094 0.0006 0.0145 Y -0.0028 0.0144 -0.0124 -0.0113 -0.0208 0.0042 Z 0.0021 -0.0002 -0.0182 -0.0190 -0.0098 0.0013 AT. 43 O X -0.0046 0.0204 -0.0191 0.0094 0.0006 -0.0145 Y 0.0028 -0.0144 -0.0124 0.0113 0.0208 0.0042 Z 0.0021 -0.0002 0.0182 -0.0190 -0.0098 -0.0013 AT. 44 O X 0.0046 0.0204 -0.0191 -0.0094 0.0006 -0.0145 Y -0.0028 -0.0144 -0.0124 -0.0113 0.0208 0.0042 Z 0.0021 0.0002 -0.0182 -0.0190 0.0098 0.0013 AT. 45 O X -0.0046 -0.0204 0.0191 0.0094 0.0006 -0.0145 Y -0.0028 -0.0144 -0.0124 -0.0113 -0.0208 -0.0042 Z -0.0021 -0.0002 0.0182 0.0190 0.0098 0.0013 AT. 46 O X 0.0046 -0.0204 0.0191 -0.0094 0.0006 -0.0145 Y 0.0028 -0.0144 -0.0124 0.0113 -0.0208 -0.0042 Z -0.0021 0.0002 -0.0182 0.0190 -0.0098 -0.0013 AT. 47 O X 0.0105 0.0000 -0.0045 0.0024 0.0003 0.0000 Y -0.0305 0.0000 0.0167 -0.0172 -0.0101 0.0000 Z 0.0000 -0.0370 0.0000 0.0000 0.0000 -0.0179 AT. 48 O X -0.0105 0.0000 -0.0045 -0.0024 0.0003 0.0000 Y 0.0305 0.0000 0.0167 0.0172 -0.0101 0.0000 Z 0.0000 0.0370 0.0000 0.0000 0.0000 0.0179 AT. 49 O X 0.0105 0.0000 0.0045 0.0024 0.0003 0.0000 Y 0.0305 0.0000 0.0167 0.0172 0.0101 0.0000 Z 0.0000 -0.0370 0.0000 0.0000 0.0000 0.0179 AT. 50 O X -0.0105 0.0000 0.0045 -0.0024 0.0003 0.0000 Y -0.0305 0.0000 0.0167 -0.0172 0.0101 0.0000 Z 0.0000 0.0370 0.0000 0.0000 0.0000 -0.0179 AT. 51 O X 0.0084 0.0000 -0.0150 -0.0039 0.0119 0.0000 Y 0.0232 0.0000 -0.0147 -0.0087 0.0148 0.0000 Z 0.0000 0.0102 0.0000 0.0000 0.0000 -0.0076 AT. 52 O X -0.0084 0.0000 -0.0150 0.0039 0.0119 0.0000 Y -0.0232 0.0000 -0.0147 0.0087 0.0148 0.0000 Z 0.0000 -0.0102 0.0000 0.0000 0.0000 0.0076 AT. 53 O X 0.0084 0.0000 0.0150 -0.0039 0.0119 0.0000 Y -0.0232 0.0000 -0.0147 0.0087 -0.0148 0.0000 Z 0.0000 0.0102 0.0000 0.0000 0.0000 0.0076 AT. 54 O X -0.0084 0.0000 0.0150 0.0039 0.0119 0.0000 Y 0.0232 0.0000 -0.0147 -0.0087 -0.0148 0.0000 Z 0.0000 -0.0102 0.0000 0.0000 0.0000 -0.0076 AT. 55 O X 0.0393 0.0000 -0.0288 -0.0119 -0.0221 0.0000 Y -0.0021 0.0000 0.0095 0.0142 0.0016 0.0000 Z 0.0000 0.0073 0.0000 0.0000 0.0000 0.0307 AT. 56 O X -0.0393 0.0000 -0.0288 0.0119 -0.0221 0.0000 Y 0.0021 0.0000 0.0095 -0.0142 0.0016 0.0000 Z 0.0000 -0.0073 0.0000 0.0000 0.0000 -0.0307 AT. 57 O X 0.0393 0.0000 0.0288 -0.0119 -0.0221 0.0000 Y 0.0021 0.0000 0.0095 -0.0142 -0.0016 0.0000 Z 0.0000 0.0073 0.0000 0.0000 0.0000 -0.0307 AT. 58 O X -0.0393 0.0000 0.0288 0.0119 -0.0221 0.0000 Y -0.0021 0.0000 0.0095 0.0142 -0.0016 0.0000 Z 0.0000 -0.0073 0.0000 0.0000 0.0000 0.0307 FREQ(CM**-1) 351.77 358.02 376.21 377.01 377.15 378.77 AT. 1 FE X 0.0000 0.0000 0.0001 -0.0031 0.0000 0.0000 Y -0.0020 -0.0050 0.0000 0.0000 -0.0009 0.0005 Z 0.0035 -0.0056 0.0000 0.0000 -0.0029 0.0022 AT. 2 FE X 0.0000 0.0000 -0.0001 -0.0031 0.0000 0.0000 Y 0.0020 -0.0050 0.0000 0.0000 -0.0009 -0.0005 Z 0.0035 0.0056 0.0000 0.0000 0.0029 0.0022 AT. 3 FE X 0.0000 0.0000 0.0001 -0.0031 0.0000 0.0000 Y 0.0020 -0.0050 0.0000 0.0000 -0.0009 0.0005 Z -0.0035 -0.0056 0.0000 0.0000 -0.0029 0.0022 AT. 4 FE X 0.0000 0.0000 -0.0001 -0.0031 0.0000 0.0000 Y -0.0020 -0.0050 0.0000 0.0000 -0.0009 -0.0005 Z -0.0035 0.0056 0.0000 0.0000 0.0029 0.0022 AT. 5 AL X 0.0000 -0.0047 0.0000 -0.0132 -0.0111 0.0000 Y 0.0000 0.0013 0.0000 -0.0063 -0.0005 0.0000 Z -0.0132 0.0000 0.0262 0.0000 0.0000 0.0296 AT. 6 AL X 0.0000 0.0047 0.0000 -0.0132 0.0111 0.0000 Y 0.0000 0.0013 0.0000 0.0063 -0.0005 0.0000 Z -0.0132 0.0000 -0.0262 0.0000 0.0000 0.0296 AT. 7 AL X 0.0000 -0.0047 0.0000 -0.0132 -0.0111 0.0000 Y 0.0000 0.0013 0.0000 -0.0063 -0.0005 0.0000 Z 0.0132 0.0000 0.0262 0.0000 0.0000 0.0296 AT. 8 AL X 0.0000 0.0047 0.0000 -0.0132 0.0111 0.0000 Y 0.0000 0.0013 0.0000 0.0063 -0.0005 0.0000 Z 0.0132 0.0000 -0.0262 0.0000 0.0000 0.0296 AT. 9 AL X -0.0104 0.0078 0.0000 0.0030 -0.0216 0.0000 Y 0.0081 -0.0200 0.0000 0.0131 -0.0092 0.0000 Z 0.0000 0.0000 0.0132 0.0000 0.0000 0.0033 AT. 10 AL X 0.0104 0.0078 0.0000 0.0030 -0.0216 0.0000 Y -0.0081 -0.0200 0.0000 0.0131 -0.0092 0.0000 Z 0.0000 0.0000 0.0132 0.0000 0.0000 0.0033 AT. 11 AL X 0.0104 -0.0078 0.0000 0.0030 0.0216 0.0000 Y 0.0081 -0.0200 0.0000 -0.0131 -0.0092 0.0000 Z 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0033 AT. 12 AL X -0.0104 -0.0078 0.0000 0.0030 0.0216 0.0000 Y -0.0081 -0.0200 0.0000 -0.0131 -0.0092 0.0000 Z 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0033 AT. 13 SI X 0.0000 0.0000 0.0000 0.0115 0.0000 0.0000 Y 0.0000 0.0033 0.0000 0.0000 -0.0106 0.0000 Z 0.0030 0.0000 0.0000 0.0000 0.0000 0.0051 AT. 14 SI X 0.0000 0.0000 0.0000 0.0115 0.0000 0.0000 Y 0.0000 0.0033 0.0000 0.0000 -0.0106 0.0000 Z -0.0030 0.0000 0.0000 0.0000 0.0000 0.0051 AT. 15 SI X -0.0003 0.0159 0.0000 -0.0064 -0.0049 0.0000 Y 0.0091 -0.0069 0.0000 0.0106 0.0051 0.0000 Z 0.0000 0.0000 0.0050 0.0000 0.0000 0.0092 AT. 16 SI X 0.0003 0.0159 0.0000 -0.0064 -0.0049 0.0000 Y -0.0091 -0.0069 0.0000 0.0106 0.0051 0.0000 Z 0.0000 0.0000 0.0050 0.0000 0.0000 0.0092 AT. 17 SI X 0.0003 -0.0159 0.0000 -0.0064 0.0049 0.0000 Y 0.0091 -0.0069 0.0000 -0.0106 0.0051 0.0000 Z 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0092 AT. 18 SI X -0.0003 -0.0159 0.0000 -0.0064 0.0049 0.0000 Y -0.0091 -0.0069 0.0000 -0.0106 0.0051 0.0000 Z 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0092 AT. 19 SI X 0.0063 -0.0014 0.0000 0.0093 -0.0101 0.0000 Y 0.0024 0.0135 0.0000 0.0075 0.0005 0.0000 Z 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0007 AT. 20 SI X -0.0063 -0.0014 0.0000 0.0093 -0.0101 0.0000 Y -0.0024 0.0135 0.0000 0.0075 0.0005 0.0000 Z 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0007 AT. 21 SI X -0.0063 0.0014 0.0000 0.0093 0.0101 0.0000 Y 0.0024 0.0135 0.0000 -0.0075 0.0005 0.0000 Z 0.0000 0.0000 0.0139 0.0000 0.0000 0.0007 AT. 22 SI X 0.0063 0.0014 0.0000 0.0093 0.0101 0.0000 Y -0.0024 0.0135 0.0000 -0.0075 0.0005 0.0000 Z 0.0000 0.0000 0.0139 0.0000 0.0000 0.0007 AT. 23 O X -0.0230 -0.0003 0.0177 -0.0111 0.0070 -0.0138 Y 0.0065 -0.0106 -0.0147 0.0006 0.0011 0.0180 Z -0.0170 0.0107 0.0078 -0.0027 0.0016 -0.0057 AT. 24 O X 0.0230 -0.0003 -0.0177 -0.0111 0.0070 0.0138 Y -0.0065 -0.0106 0.0147 0.0006 0.0011 -0.0180 Z -0.0170 -0.0107 0.0078 0.0027 -0.0016 -0.0057 AT. 25 O X 0.0230 0.0003 0.0177 -0.0111 -0.0070 0.0138 Y 0.0065 -0.0106 0.0147 -0.0006 0.0011 0.0180 Z -0.0170 0.0107 -0.0078 0.0027 0.0016 -0.0057 AT. 26 O X -0.0230 0.0003 -0.0177 -0.0111 -0.0070 -0.0138 Y -0.0065 -0.0106 -0.0147 -0.0006 0.0011 -0.0180 Z -0.0170 -0.0107 -0.0078 -0.0027 -0.0016 -0.0057 AT. 27 O X 0.0230 -0.0003 0.0177 -0.0111 0.0070 -0.0138 Y -0.0065 -0.0106 -0.0147 0.0006 0.0011 0.0180 Z 0.0170 0.0107 0.0078 -0.0027 0.0016 -0.0057 AT. 28 O X -0.0230 -0.0003 -0.0177 -0.0111 0.0070 0.0138 Y 0.0065 -0.0106 0.0147 0.0006 0.0011 -0.0180 Z 0.0170 -0.0107 0.0078 0.0027 -0.0016 -0.0057 AT. 29 O X -0.0230 0.0003 0.0177 -0.0111 -0.0070 0.0138 Y -0.0065 -0.0106 0.0147 -0.0006 0.0011 0.0180 Z 0.0170 0.0107 -0.0078 0.0027 0.0016 -0.0057 AT. 30 O X 0.0230 0.0003 -0.0177 -0.0111 -0.0070 -0.0138 Y 0.0065 -0.0106 -0.0147 -0.0006 0.0011 -0.0180 Z 0.0170 -0.0107 -0.0078 -0.0027 -0.0016 -0.0057 AT. 31 O X -0.0015 0.0101 0.0056 0.0125 0.0128 0.0035 Y 0.0140 0.0133 -0.0057 0.0028 -0.0058 0.0049 Z -0.0057 -0.0199 -0.0026 -0.0044 -0.0093 -0.0025 AT. 32 O X 0.0015 0.0101 -0.0056 0.0125 0.0128 -0.0035 Y -0.0140 0.0133 0.0057 0.0028 -0.0058 -0.0049 Z -0.0057 0.0199 -0.0026 0.0044 0.0093 -0.0025 AT. 33 O X 0.0015 -0.0101 0.0056 0.0125 -0.0128 -0.0035 Y 0.0140 0.0133 0.0057 -0.0028 -0.0058 0.0049 Z -0.0057 -0.0199 0.0026 0.0044 -0.0093 -0.0025 AT. 34 O X -0.0015 -0.0101 -0.0056 0.0125 -0.0128 0.0035 Y -0.0140 0.0133 -0.0057 -0.0028 -0.0058 -0.0049 Z -0.0057 0.0199 0.0026 -0.0044 0.0093 -0.0025 AT. 35 O X 0.0015 0.0101 0.0056 0.0125 0.0128 0.0035 Y -0.0140 0.0133 -0.0057 0.0028 -0.0058 0.0049 Z 0.0057 -0.0199 -0.0026 -0.0044 -0.0093 -0.0025 AT. 36 O X -0.0015 0.0101 -0.0056 0.0125 0.0128 -0.0035 Y 0.0140 0.0133 0.0057 0.0028 -0.0058 -0.0049 Z 0.0057 0.0199 -0.0026 0.0044 0.0093 -0.0025 AT. 37 O X -0.0015 -0.0101 0.0056 0.0125 -0.0128 -0.0035 Y -0.0140 0.0133 0.0057 -0.0028 -0.0058 0.0049 Z 0.0057 -0.0199 0.0026 0.0044 -0.0093 -0.0025 AT. 38 O X 0.0015 -0.0101 -0.0056 0.0125 -0.0128 0.0035 Y 0.0140 0.0133 -0.0057 -0.0028 -0.0058 -0.0049 Z 0.0057 0.0199 0.0026 -0.0044 0.0093 -0.0025 AT. 39 O X 0.0149 -0.0058 0.0188 -0.0136 -0.0159 0.0223 Y 0.0185 0.0183 0.0150 -0.0119 -0.0044 -0.0020 Z -0.0159 0.0023 -0.0032 0.0103 0.0117 -0.0096 AT. 40 O X -0.0149 -0.0058 -0.0188 -0.0136 -0.0159 -0.0223 Y -0.0185 0.0183 -0.0150 -0.0119 -0.0044 0.0020 Z -0.0159 -0.0023 -0.0032 -0.0103 -0.0117 -0.0096 AT. 41 O X -0.0149 0.0058 0.0188 -0.0136 0.0159 -0.0223 Y 0.0185 0.0183 -0.0150 0.0119 -0.0044 -0.0020 Z -0.0159 0.0023 0.0032 -0.0103 0.0117 -0.0096 AT. 42 O X 0.0149 0.0058 -0.0188 -0.0136 0.0159 0.0223 Y -0.0185 0.0183 0.0150 0.0119 -0.0044 0.0020 Z -0.0159 -0.0023 0.0032 0.0103 -0.0117 -0.0096 AT. 43 O X -0.0149 -0.0058 0.0188 -0.0136 -0.0159 0.0223 Y -0.0185 0.0183 0.0150 -0.0119 -0.0044 -0.0020 Z 0.0159 0.0023 -0.0032 0.0103 0.0117 -0.0096 AT. 44 O X 0.0149 -0.0058 -0.0188 -0.0136 -0.0159 -0.0223 Y 0.0185 0.0183 -0.0150 -0.0119 -0.0044 0.0020 Z 0.0159 -0.0023 -0.0032 -0.0103 -0.0117 -0.0096 AT. 45 O X 0.0149 0.0058 0.0188 -0.0136 0.0159 -0.0223 Y -0.0185 0.0183 -0.0150 0.0119 -0.0044 -0.0020 Z 0.0159 0.0023 0.0032 -0.0103 0.0117 -0.0096 AT. 46 O X -0.0149 0.0058 -0.0188 -0.0136 0.0159 0.0223 Y 0.0185 0.0183 0.0150 0.0119 -0.0044 0.0020 Z 0.0159 -0.0023 0.0032 0.0103 -0.0117 -0.0096 AT. 47 O X 0.0041 -0.0025 0.0000 0.0157 -0.0171 0.0000 Y 0.0148 0.0098 0.0000 -0.0350 0.0190 0.0000 Z 0.0000 0.0000 0.0206 0.0000 0.0000 -0.0203 AT. 48 O X -0.0041 -0.0025 0.0000 0.0157 -0.0171 0.0000 Y -0.0148 0.0098 0.0000 -0.0350 0.0190 0.0000 Z 0.0000 0.0000 0.0206 0.0000 0.0000 -0.0203 AT. 49 O X -0.0041 0.0025 0.0000 0.0157 0.0171 0.0000 Y 0.0148 0.0098 0.0000 0.0350 0.0190 0.0000 Z 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0203 AT. 50 O X 0.0041 0.0025 0.0000 0.0157 0.0171 0.0000 Y -0.0148 0.0098 0.0000 0.0350 0.0190 0.0000 Z 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0203 AT. 51 O X -0.0123 -0.0013 0.0000 -0.0037 0.0111 0.0000 Y -0.0022 -0.0249 0.0000 0.0088 0.0232 0.0000 Z 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0079 AT. 52 O X 0.0123 -0.0013 0.0000 -0.0037 0.0111 0.0000 Y 0.0022 -0.0249 0.0000 0.0088 0.0232 0.0000 Z 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0079 AT. 53 O X 0.0123 0.0013 0.0000 -0.0037 -0.0111 0.0000 Y -0.0022 -0.0249 0.0000 -0.0088 0.0232 0.0000 Z 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0079 AT. 54 O X -0.0123 0.0013 0.0000 -0.0037 -0.0111 0.0000 Y 0.0022 -0.0249 0.0000 -0.0088 0.0232 0.0000 Z 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0079 AT. 55 O X -0.0133 -0.0058 0.0000 0.0244 0.0246 0.0000 Y 0.0096 0.0082 0.0000 0.0005 -0.0058 0.0000 Z 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0210 AT. 56 O X 0.0133 -0.0058 0.0000 0.0244 0.0246 0.0000 Y -0.0096 0.0082 0.0000 0.0005 -0.0058 0.0000 Z 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0210 AT. 57 O X 0.0133 0.0058 0.0000 0.0244 -0.0246 0.0000 Y 0.0096 0.0082 0.0000 -0.0005 -0.0058 0.0000 Z 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0210 AT. 58 O X -0.0133 0.0058 0.0000 0.0244 -0.0246 0.0000 Y -0.0096 0.0082 0.0000 -0.0005 -0.0058 0.0000 Z 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0210 FREQ(CM**-1) 381.30 403.25 408.67 417.60 426.80 427.95 AT. 1 FE X -0.0005 0.0036 0.0028 0.0057 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0042 Z 0.0000 0.0000 0.0000 0.0000 0.0011 0.0015 AT. 2 FE X 0.0005 0.0036 0.0028 0.0057 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0042 Z 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0015 AT. 3 FE X 0.0005 -0.0036 0.0028 0.0057 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0042 Z 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0015 AT. 4 FE X -0.0005 -0.0036 0.0028 0.0057 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0042 Z 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0015 AT. 5 AL X 0.0000 0.0052 -0.0012 -0.0080 0.0000 0.0016 Y 0.0000 -0.0004 0.0059 0.0097 0.0000 0.0219 Z 0.0007 0.0000 0.0000 0.0000 0.0263 0.0000 AT. 6 AL X 0.0000 0.0052 -0.0012 -0.0080 0.0000 -0.0016 Y 0.0000 0.0004 -0.0059 -0.0097 0.0000 0.0219 Z -0.0007 0.0000 0.0000 0.0000 0.0263 0.0000 AT. 7 AL X 0.0000 -0.0052 -0.0012 -0.0080 0.0000 0.0016 Y 0.0000 0.0004 0.0059 0.0097 0.0000 0.0219 Z -0.0007 0.0000 0.0000 0.0000 -0.0263 0.0000 AT. 8 AL X 0.0000 -0.0052 -0.0012 -0.0080 0.0000 -0.0016 Y 0.0000 -0.0004 -0.0059 -0.0097 0.0000 0.0219 Z 0.0007 0.0000 0.0000 0.0000 -0.0263 0.0000 AT. 9 AL X 0.0007 0.0000 0.0186 0.0181 0.0157 0.0124 Y -0.0044 0.0000 0.0180 -0.0134 0.0019 -0.0089 Z 0.0000 -0.0402 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X -0.0007 0.0000 0.0186 0.0181 -0.0157 0.0124 Y 0.0044 0.0000 0.0180 -0.0134 -0.0019 -0.0089 Z 0.0000 0.0402 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0007 0.0000 0.0186 0.0181 -0.0157 -0.0124 Y 0.0044 0.0000 -0.0180 0.0134 0.0019 -0.0089 Z 0.0000 0.0402 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X -0.0007 0.0000 0.0186 0.0181 0.0157 -0.0124 Y -0.0044 0.0000 -0.0180 0.0134 -0.0019 -0.0089 Z 0.0000 -0.0402 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0036 -0.0119 -0.0089 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 Z 0.0000 0.0000 0.0000 0.0000 0.0187 0.0000 AT. 14 SI X 0.0000 -0.0036 -0.0119 -0.0089 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 Z 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 AT. 15 SI X -0.0069 0.0000 -0.0027 0.0146 0.0097 -0.0035 Y -0.0017 0.0000 -0.0066 0.0032 -0.0034 -0.0105 Z 0.0000 0.0065 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X 0.0069 0.0000 -0.0027 0.0146 -0.0097 -0.0035 Y 0.0017 0.0000 -0.0066 0.0032 0.0034 -0.0105 Z 0.0000 -0.0065 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X -0.0069 0.0000 -0.0027 0.0146 -0.0097 0.0035 Y 0.0017 0.0000 0.0066 -0.0032 -0.0034 -0.0105 Z 0.0000 -0.0065 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X 0.0069 0.0000 -0.0027 0.0146 0.0097 0.0035 Y -0.0017 0.0000 0.0066 -0.0032 0.0034 -0.0105 Z 0.0000 0.0065 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X -0.0039 0.0000 0.0108 0.0075 -0.0039 0.0011 Y 0.0032 0.0000 -0.0124 0.0155 -0.0009 -0.0199 Z 0.0000 -0.0026 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0039 0.0000 0.0108 0.0075 0.0039 0.0011 Y -0.0032 0.0000 -0.0124 0.0155 0.0009 -0.0199 Z 0.0000 0.0026 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X -0.0039 0.0000 0.0108 0.0075 0.0039 -0.0011 Y -0.0032 0.0000 0.0124 -0.0155 -0.0009 -0.0199 Z 0.0000 0.0026 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X 0.0039 0.0000 0.0108 0.0075 -0.0039 -0.0011 Y 0.0032 0.0000 0.0124 -0.0155 0.0009 -0.0199 Z 0.0000 -0.0026 0.0000 0.0000 0.0000 0.0000 AT. 23 O X -0.0190 0.0052 0.0090 -0.0172 0.0034 0.0113 Y 0.0071 0.0021 -0.0084 0.0030 0.0048 0.0166 Z -0.0104 -0.0018 0.0087 -0.0192 0.0125 0.0015 AT. 24 O X 0.0190 0.0052 0.0090 -0.0172 -0.0034 0.0113 Y -0.0071 0.0021 -0.0084 0.0030 -0.0048 0.0166 Z -0.0104 0.0018 -0.0087 0.0192 0.0125 -0.0015 AT. 25 O X -0.0190 0.0052 0.0090 -0.0172 -0.0034 -0.0113 Y -0.0071 -0.0021 0.0084 -0.0030 0.0048 0.0166 Z 0.0104 0.0018 -0.0087 0.0192 0.0125 0.0015 AT. 26 O X 0.0190 0.0052 0.0090 -0.0172 0.0034 -0.0113 Y 0.0071 -0.0021 0.0084 -0.0030 -0.0048 0.0166 Z 0.0104 -0.0018 0.0087 -0.0192 0.0125 -0.0015 AT. 27 O X 0.0190 -0.0052 0.0090 -0.0172 -0.0034 0.0113 Y -0.0071 -0.0021 -0.0084 0.0030 -0.0048 0.0166 Z 0.0104 0.0018 0.0087 -0.0192 -0.0125 0.0015 AT. 28 O X -0.0190 -0.0052 0.0090 -0.0172 0.0034 0.0113 Y 0.0071 -0.0021 -0.0084 0.0030 0.0048 0.0166 Z 0.0104 -0.0018 -0.0087 0.0192 -0.0125 -0.0015 AT. 29 O X 0.0190 -0.0052 0.0090 -0.0172 0.0034 -0.0113 Y 0.0071 0.0021 0.0084 -0.0030 -0.0048 0.0166 Z -0.0104 -0.0018 -0.0087 0.0192 -0.0125 0.0015 AT. 30 O X -0.0190 -0.0052 0.0090 -0.0172 -0.0034 -0.0113 Y -0.0071 0.0021 0.0084 -0.0030 0.0048 0.0166 Z -0.0104 0.0018 0.0087 -0.0192 -0.0125 -0.0015 AT. 31 O X -0.0036 -0.0161 -0.0026 -0.0114 -0.0013 -0.0021 Y 0.0279 0.0174 0.0012 -0.0009 0.0055 0.0059 Z -0.0192 0.0037 -0.0098 0.0029 0.0095 -0.0084 AT. 32 O X 0.0036 -0.0161 -0.0026 -0.0114 0.0013 -0.0021 Y -0.0279 0.0174 0.0012 -0.0009 -0.0055 0.0059 Z -0.0192 -0.0037 0.0098 -0.0029 0.0095 0.0084 AT. 33 O X -0.0036 -0.0161 -0.0026 -0.0114 0.0013 0.0021 Y -0.0279 -0.0174 -0.0012 0.0009 0.0055 0.0059 Z 0.0192 -0.0037 0.0098 -0.0029 0.0095 -0.0084 AT. 34 O X 0.0036 -0.0161 -0.0026 -0.0114 -0.0013 0.0021 Y 0.0279 -0.0174 -0.0012 0.0009 -0.0055 0.0059 Z 0.0192 0.0037 -0.0098 0.0029 0.0095 0.0084 AT. 35 O X 0.0036 0.0161 -0.0026 -0.0114 0.0013 -0.0021 Y -0.0279 -0.0174 0.0012 -0.0009 -0.0055 0.0059 Z 0.0192 -0.0037 -0.0098 0.0029 -0.0095 -0.0084 AT. 36 O X -0.0036 0.0161 -0.0026 -0.0114 -0.0013 -0.0021 Y 0.0279 -0.0174 0.0012 -0.0009 0.0055 0.0059 Z 0.0192 0.0037 0.0098 -0.0029 -0.0095 0.0084 AT. 37 O X 0.0036 0.0161 -0.0026 -0.0114 -0.0013 0.0021 Y 0.0279 0.0174 -0.0012 0.0009 -0.0055 0.0059 Z -0.0192 0.0037 0.0098 -0.0029 -0.0095 -0.0084 AT. 38 O X -0.0036 0.0161 -0.0026 -0.0114 0.0013 0.0021 Y -0.0279 0.0174 -0.0012 0.0009 0.0055 0.0059 Z -0.0192 -0.0037 -0.0098 0.0029 -0.0095 0.0084 AT. 39 O X 0.0147 0.0012 -0.0164 -0.0042 0.0160 -0.0010 Y 0.0137 -0.0025 0.0058 -0.0013 0.0045 -0.0060 Z -0.0115 -0.0003 0.0153 -0.0021 -0.0049 -0.0054 AT. 40 O X -0.0147 0.0012 -0.0164 -0.0042 -0.0160 -0.0010 Y -0.0137 -0.0025 0.0058 -0.0013 -0.0045 -0.0060 Z -0.0115 0.0003 -0.0153 0.0021 -0.0049 0.0054 AT. 41 O X 0.0147 0.0012 -0.0164 -0.0042 -0.0160 0.0010 Y -0.0137 0.0025 -0.0058 0.0013 0.0045 -0.0060 Z 0.0115 0.0003 -0.0153 0.0021 -0.0049 -0.0054 AT. 42 O X -0.0147 0.0012 -0.0164 -0.0042 0.0160 0.0010 Y 0.0137 0.0025 -0.0058 0.0013 -0.0045 -0.0060 Z 0.0115 -0.0003 0.0153 -0.0021 -0.0049 0.0054 AT. 43 O X -0.0147 -0.0012 -0.0164 -0.0042 -0.0160 -0.0010 Y -0.0137 0.0025 0.0058 -0.0013 -0.0045 -0.0060 Z 0.0115 0.0003 0.0153 -0.0021 0.0049 -0.0054 AT. 44 O X 0.0147 -0.0012 -0.0164 -0.0042 0.0160 -0.0010 Y 0.0137 0.0025 0.0058 -0.0013 0.0045 -0.0060 Z 0.0115 -0.0003 -0.0153 0.0021 0.0049 0.0054 AT. 45 O X -0.0147 -0.0012 -0.0164 -0.0042 0.0160 0.0010 Y 0.0137 -0.0025 -0.0058 0.0013 -0.0045 -0.0060 Z -0.0115 -0.0003 -0.0153 0.0021 0.0049 -0.0054 AT. 46 O X 0.0147 -0.0012 -0.0164 -0.0042 -0.0160 0.0010 Y -0.0137 -0.0025 -0.0058 0.0013 0.0045 -0.0060 Z -0.0115 0.0003 0.0153 -0.0021 0.0049 0.0054 AT. 47 O X 0.0008 0.0000 0.0117 0.0088 -0.0120 -0.0010 Y -0.0145 0.0000 0.0033 -0.0012 0.0209 0.0175 Z 0.0000 -0.0215 0.0000 0.0000 0.0000 0.0000 AT. 48 O X -0.0008 0.0000 0.0117 0.0088 0.0120 -0.0010 Y 0.0145 0.0000 0.0033 -0.0012 -0.0209 0.0175 Z 0.0000 0.0215 0.0000 0.0000 0.0000 0.0000 AT. 49 O X 0.0008 0.0000 0.0117 0.0088 0.0120 0.0010 Y 0.0145 0.0000 -0.0033 0.0012 0.0209 0.0175 Z 0.0000 0.0215 0.0000 0.0000 0.0000 0.0000 AT. 50 O X -0.0008 0.0000 0.0117 0.0088 -0.0120 0.0010 Y -0.0145 0.0000 -0.0033 0.0012 -0.0209 0.0175 Z 0.0000 -0.0215 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0020 0.0000 -0.0063 0.0008 -0.0040 0.0136 Y 0.0042 0.0000 -0.0090 -0.0160 -0.0171 0.0075 Z 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 AT. 52 O X -0.0020 0.0000 -0.0063 0.0008 0.0040 0.0136 Y -0.0042 0.0000 -0.0090 -0.0160 0.0171 0.0075 Z 0.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0020 0.0000 -0.0063 0.0008 0.0040 -0.0136 Y -0.0042 0.0000 0.0090 0.0160 -0.0171 0.0075 Z 0.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 AT. 54 O X -0.0020 0.0000 -0.0063 0.0008 -0.0040 -0.0136 Y 0.0042 0.0000 0.0090 0.0160 0.0171 0.0075 Z 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0088 0.0000 -0.0262 -0.0103 -0.0127 -0.0205 Y -0.0041 0.0000 -0.0002 0.0133 0.0038 -0.0070 Z 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 AT. 56 O X -0.0088 0.0000 -0.0262 -0.0103 0.0127 -0.0205 Y 0.0041 0.0000 -0.0002 0.0133 -0.0038 -0.0070 Z 0.0000 0.0023 0.0000 0.0000 0.0000 0.0000 AT. 57 O X 0.0088 0.0000 -0.0262 -0.0103 0.0127 0.0205 Y 0.0041 0.0000 0.0002 -0.0133 0.0038 -0.0070 Z 0.0000 0.0023 0.0000 0.0000 0.0000 0.0000 AT. 58 O X -0.0088 0.0000 -0.0262 -0.0103 -0.0127 0.0205 Y -0.0041 0.0000 0.0002 -0.0133 -0.0038 -0.0070 Z 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 436.22 436.56 461.58 462.71 464.04 473.41 AT. 1 FE X 0.0000 0.0044 -0.0079 -0.0038 0.0000 0.0000 Y 0.0039 0.0000 0.0000 0.0000 -0.0030 -0.0005 Z -0.0015 0.0000 0.0000 0.0000 0.0005 0.0007 AT. 2 FE X 0.0000 -0.0044 0.0079 -0.0038 0.0000 0.0000 Y 0.0039 0.0000 0.0000 0.0000 0.0030 -0.0005 Z 0.0015 0.0000 0.0000 0.0000 0.0005 -0.0007 AT. 3 FE X 0.0000 -0.0044 -0.0079 -0.0038 0.0000 0.0000 Y 0.0039 0.0000 0.0000 0.0000 0.0030 0.0005 Z -0.0015 0.0000 0.0000 0.0000 -0.0005 -0.0007 AT. 4 FE X 0.0000 0.0044 0.0079 -0.0038 0.0000 0.0000 Y 0.0039 0.0000 0.0000 0.0000 -0.0030 0.0005 Z 0.0015 0.0000 0.0000 0.0000 -0.0005 0.0007 AT. 5 AL X 0.0247 0.0000 0.0000 -0.0230 0.0000 0.0029 Y 0.0079 0.0000 0.0000 -0.0079 0.0000 0.0048 Z 0.0000 -0.0076 0.0066 0.0000 0.0131 0.0000 AT. 6 AL X -0.0247 0.0000 0.0000 -0.0230 0.0000 -0.0029 Y 0.0079 0.0000 0.0000 0.0079 0.0000 0.0048 Z 0.0000 0.0076 -0.0066 0.0000 0.0131 0.0000 AT. 7 AL X 0.0247 0.0000 0.0000 -0.0230 0.0000 -0.0029 Y 0.0079 0.0000 0.0000 -0.0079 0.0000 -0.0048 Z 0.0000 0.0076 0.0066 0.0000 -0.0131 0.0000 AT. 8 AL X -0.0247 0.0000 0.0000 -0.0230 0.0000 0.0029 Y 0.0079 0.0000 0.0000 0.0079 0.0000 -0.0048 Z 0.0000 -0.0076 -0.0066 0.0000 -0.0131 0.0000 AT. 9 AL X 0.0060 0.0012 0.0000 -0.0012 -0.0138 0.0000 Y -0.0002 0.0229 0.0000 0.0097 -0.0012 0.0000 Z 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0004 AT. 10 AL X 0.0060 -0.0012 0.0000 -0.0012 0.0138 0.0000 Y -0.0002 -0.0229 0.0000 0.0097 0.0012 0.0000 Z 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0004 AT. 11 AL X -0.0060 0.0012 0.0000 -0.0012 0.0138 0.0000 Y -0.0002 -0.0229 0.0000 -0.0097 -0.0012 0.0000 Z 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0004 AT. 12 AL X -0.0060 -0.0012 0.0000 -0.0012 -0.0138 0.0000 Y -0.0002 0.0229 0.0000 -0.0097 0.0012 0.0000 Z 0.0000 0.0000 0.0321 0.0000 0.0000 0.0004 AT. 13 SI X 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 Y -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0148 Z 0.0000 0.0000 0.0000 0.0000 0.0118 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 Y -0.0068 0.0000 0.0000 0.0000 0.0000 0.0148 Z 0.0000 0.0000 0.0000 0.0000 -0.0118 0.0000 AT. 15 SI X 0.0028 -0.0154 0.0000 0.0108 -0.0040 0.0000 Y 0.0125 0.0039 0.0000 0.0073 -0.0104 0.0000 Z 0.0000 0.0000 0.0095 0.0000 0.0000 0.0080 AT. 16 SI X 0.0028 0.0154 0.0000 0.0108 0.0040 0.0000 Y 0.0125 -0.0039 0.0000 0.0073 0.0104 0.0000 Z 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0080 AT. 17 SI X -0.0028 -0.0154 0.0000 0.0108 0.0040 0.0000 Y 0.0125 -0.0039 0.0000 -0.0073 -0.0104 0.0000 Z 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0080 AT. 18 SI X -0.0028 0.0154 0.0000 0.0108 -0.0040 0.0000 Y 0.0125 0.0039 0.0000 -0.0073 0.0104 0.0000 Z 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0080 AT. 19 SI X 0.0029 -0.0081 0.0000 0.0001 0.0052 0.0000 Y 0.0071 -0.0081 0.0000 0.0099 -0.0202 0.0000 Z 0.0000 0.0000 0.0047 0.0000 0.0000 0.0097 AT. 20 SI X 0.0029 0.0081 0.0000 0.0001 -0.0052 0.0000 Y 0.0071 0.0081 0.0000 0.0099 0.0202 0.0000 Z 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0097 AT. 21 SI X -0.0029 -0.0081 0.0000 0.0001 -0.0052 0.0000 Y 0.0071 0.0081 0.0000 -0.0099 -0.0202 0.0000 Z 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0097 AT. 22 SI X -0.0029 0.0081 0.0000 0.0001 0.0052 0.0000 Y 0.0071 -0.0081 0.0000 -0.0099 0.0202 0.0000 Z 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0097 AT. 23 O X 0.0136 0.0122 0.0105 0.0176 -0.0106 -0.0073 Y -0.0078 -0.0082 -0.0008 0.0053 -0.0004 -0.0016 Z 0.0164 0.0183 -0.0018 0.0077 -0.0048 0.0023 AT. 24 O X 0.0136 -0.0122 -0.0105 0.0176 0.0106 -0.0073 Y -0.0078 0.0082 0.0008 0.0053 0.0004 -0.0016 Z -0.0164 0.0183 -0.0018 -0.0077 -0.0048 -0.0023 AT. 25 O X -0.0136 0.0122 0.0105 0.0176 0.0106 0.0073 Y -0.0078 0.0082 0.0008 -0.0053 -0.0004 -0.0016 Z 0.0164 -0.0183 0.0018 -0.0077 -0.0048 0.0023 AT. 26 O X -0.0136 -0.0122 -0.0105 0.0176 -0.0106 0.0073 Y -0.0078 -0.0082 -0.0008 -0.0053 0.0004 -0.0016 Z -0.0164 -0.0183 0.0018 0.0077 -0.0048 -0.0023 AT. 27 O X 0.0136 -0.0122 0.0105 0.0176 0.0106 0.0073 Y -0.0078 0.0082 -0.0008 0.0053 0.0004 0.0016 Z 0.0164 -0.0183 -0.0018 0.0077 0.0048 -0.0023 AT. 28 O X 0.0136 0.0122 -0.0105 0.0176 -0.0106 0.0073 Y -0.0078 -0.0082 0.0008 0.0053 -0.0004 0.0016 Z -0.0164 -0.0183 -0.0018 -0.0077 0.0048 0.0023 AT. 29 O X -0.0136 -0.0122 0.0105 0.0176 -0.0106 -0.0073 Y -0.0078 -0.0082 0.0008 -0.0053 0.0004 0.0016 Z 0.0164 0.0183 0.0018 -0.0077 0.0048 -0.0023 AT. 30 O X -0.0136 0.0122 -0.0105 0.0176 0.0106 -0.0073 Y -0.0078 0.0082 -0.0008 -0.0053 -0.0004 0.0016 Z -0.0164 0.0183 0.0018 0.0077 0.0048 0.0023 AT. 31 O X -0.0003 -0.0011 -0.0132 0.0011 0.0062 -0.0326 Y -0.0005 0.0103 0.0191 -0.0032 0.0103 0.0176 Z -0.0009 -0.0153 0.0042 -0.0017 -0.0037 -0.0051 AT. 32 O X -0.0003 0.0011 0.0132 0.0011 -0.0062 -0.0326 Y -0.0005 -0.0103 -0.0191 -0.0032 -0.0103 0.0176 Z 0.0009 -0.0153 0.0042 0.0017 -0.0037 0.0051 AT. 33 O X 0.0003 -0.0011 -0.0132 0.0011 -0.0062 0.0326 Y -0.0005 -0.0103 -0.0191 0.0032 0.0103 0.0176 Z -0.0009 0.0153 -0.0042 0.0017 -0.0037 -0.0051 AT. 34 O X 0.0003 0.0011 0.0132 0.0011 0.0062 0.0326 Y -0.0005 0.0103 0.0191 0.0032 -0.0103 0.0176 Z 0.0009 0.0153 -0.0042 -0.0017 -0.0037 0.0051 AT. 35 O X -0.0003 0.0011 -0.0132 0.0011 -0.0062 0.0326 Y -0.0005 -0.0103 0.0191 -0.0032 -0.0103 -0.0176 Z -0.0009 0.0153 0.0042 -0.0017 0.0037 0.0051 AT. 36 O X -0.0003 -0.0011 0.0132 0.0011 0.0062 0.0326 Y -0.0005 0.0103 -0.0191 -0.0032 0.0103 -0.0176 Z 0.0009 0.0153 0.0042 0.0017 0.0037 -0.0051 AT. 37 O X 0.0003 0.0011 -0.0132 0.0011 0.0062 -0.0326 Y -0.0005 0.0103 -0.0191 0.0032 -0.0103 -0.0176 Z -0.0009 -0.0153 -0.0042 0.0017 0.0037 0.0051 AT. 38 O X 0.0003 -0.0011 0.0132 0.0011 -0.0062 -0.0326 Y -0.0005 -0.0103 0.0191 0.0032 0.0103 -0.0176 Z 0.0009 -0.0153 -0.0042 -0.0017 0.0037 -0.0051 AT. 39 O X -0.0073 0.0027 0.0005 0.0058 -0.0105 -0.0025 Y -0.0179 -0.0090 0.0017 0.0128 -0.0034 -0.0085 Z 0.0178 -0.0004 -0.0027 -0.0173 0.0206 -0.0018 AT. 40 O X -0.0073 -0.0027 -0.0005 0.0058 0.0105 -0.0025 Y -0.0179 0.0090 -0.0017 0.0128 0.0034 -0.0085 Z -0.0178 -0.0004 -0.0027 0.0173 0.0206 0.0018 AT. 41 O X 0.0073 0.0027 0.0005 0.0058 0.0105 0.0025 Y -0.0179 0.0090 -0.0017 -0.0128 -0.0034 -0.0085 Z 0.0178 0.0004 0.0027 0.0173 0.0206 -0.0018 AT. 42 O X 0.0073 -0.0027 -0.0005 0.0058 -0.0105 0.0025 Y -0.0179 -0.0090 0.0017 -0.0128 0.0034 -0.0085 Z -0.0178 0.0004 0.0027 -0.0173 0.0206 0.0018 AT. 43 O X -0.0073 -0.0027 0.0005 0.0058 0.0105 0.0025 Y -0.0179 0.0090 0.0017 0.0128 0.0034 0.0085 Z 0.0178 0.0004 -0.0027 -0.0173 -0.0206 0.0018 AT. 44 O X -0.0073 0.0027 -0.0005 0.0058 -0.0105 0.0025 Y -0.0179 -0.0090 -0.0017 0.0128 -0.0034 0.0085 Z -0.0178 0.0004 -0.0027 0.0173 -0.0206 -0.0018 AT. 45 O X 0.0073 -0.0027 0.0005 0.0058 -0.0105 -0.0025 Y -0.0179 -0.0090 -0.0017 -0.0128 0.0034 0.0085 Z 0.0178 -0.0004 0.0027 0.0173 -0.0206 0.0018 AT. 46 O X 0.0073 0.0027 -0.0005 0.0058 0.0105 -0.0025 Y -0.0179 0.0090 0.0017 -0.0128 -0.0034 0.0085 Z -0.0178 -0.0004 0.0027 -0.0173 -0.0206 -0.0018 AT. 47 O X 0.0059 -0.0118 0.0000 0.0049 0.0042 0.0000 Y -0.0078 0.0125 0.0000 -0.0105 0.0132 0.0000 Z 0.0000 0.0000 0.0199 0.0000 0.0000 0.0080 AT. 48 O X 0.0059 0.0118 0.0000 0.0049 -0.0042 0.0000 Y -0.0078 -0.0125 0.0000 -0.0105 -0.0132 0.0000 Z 0.0000 0.0000 0.0199 0.0000 0.0000 -0.0080 AT. 49 O X -0.0059 -0.0118 0.0000 0.0049 -0.0042 0.0000 Y -0.0078 -0.0125 0.0000 0.0105 0.0132 0.0000 Z 0.0000 0.0000 -0.0199 0.0000 0.0000 0.0080 AT. 50 O X -0.0059 0.0118 0.0000 0.0049 0.0042 0.0000 Y -0.0078 0.0125 0.0000 0.0105 -0.0132 0.0000 Z 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0080 AT. 51 O X -0.0026 -0.0076 0.0000 -0.0105 0.0022 0.0000 Y -0.0003 0.0123 0.0000 -0.0141 0.0034 0.0000 Z 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0092 AT. 52 O X -0.0026 0.0076 0.0000 -0.0105 -0.0022 0.0000 Y -0.0003 -0.0123 0.0000 -0.0141 -0.0034 0.0000 Z 0.0000 0.0000 0.0041 0.0000 0.0000 0.0092 AT. 53 O X 0.0026 -0.0076 0.0000 -0.0105 -0.0022 0.0000 Y -0.0003 -0.0123 0.0000 0.0141 0.0034 0.0000 Z 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0092 AT. 54 O X 0.0026 0.0076 0.0000 -0.0105 0.0022 0.0000 Y -0.0003 0.0123 0.0000 0.0141 -0.0034 0.0000 Z 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0092 AT. 55 O X -0.0056 0.0076 0.0000 -0.0027 -0.0184 0.0000 Y 0.0087 -0.0077 0.0000 0.0091 -0.0091 0.0000 Z 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0148 AT. 56 O X -0.0056 -0.0076 0.0000 -0.0027 0.0184 0.0000 Y 0.0087 0.0077 0.0000 0.0091 0.0091 0.0000 Z 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0148 AT. 57 O X 0.0056 0.0076 0.0000 -0.0027 0.0184 0.0000 Y 0.0087 0.0077 0.0000 -0.0091 -0.0091 0.0000 Z 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0148 AT. 58 O X 0.0056 -0.0076 0.0000 -0.0027 -0.0184 0.0000 Y 0.0087 -0.0077 0.0000 -0.0091 0.0091 0.0000 Z 0.0000 0.0000 0.0089 0.0000 0.0000 0.0148 FREQ(CM**-1) 476.46 479.87 488.71 490.03 491.67 494.29 AT. 1 FE X 0.0011 -0.0015 0.0000 0.0000 0.0000 0.0038 Y 0.0000 0.0000 0.0003 -0.0036 -0.0002 0.0000 Z 0.0000 0.0000 -0.0020 -0.0020 -0.0005 0.0000 AT. 2 FE X 0.0011 0.0015 0.0000 0.0000 0.0000 -0.0038 Y 0.0000 0.0000 0.0003 0.0036 -0.0002 0.0000 Z 0.0000 0.0000 0.0020 -0.0020 0.0005 0.0000 AT. 3 FE X -0.0011 -0.0015 0.0000 0.0000 0.0000 -0.0038 Y 0.0000 0.0000 -0.0003 -0.0036 -0.0002 0.0000 Z 0.0000 0.0000 0.0020 -0.0020 -0.0005 0.0000 AT. 4 FE X -0.0011 0.0015 0.0000 0.0000 0.0000 0.0038 Y 0.0000 0.0000 -0.0003 0.0036 -0.0002 0.0000 Z 0.0000 0.0000 -0.0020 -0.0020 0.0005 0.0000 AT. 5 AL X 0.0045 0.0000 -0.0040 0.0000 -0.0032 0.0000 Y -0.0002 0.0000 -0.0040 0.0000 0.0164 0.0000 Z 0.0000 -0.0134 0.0000 -0.0027 0.0000 -0.0140 AT. 6 AL X 0.0045 0.0000 0.0040 0.0000 0.0032 0.0000 Y 0.0002 0.0000 -0.0040 0.0000 0.0164 0.0000 Z 0.0000 0.0134 0.0000 -0.0027 0.0000 0.0140 AT. 7 AL X -0.0045 0.0000 0.0040 0.0000 -0.0032 0.0000 Y 0.0002 0.0000 0.0040 0.0000 0.0164 0.0000 Z 0.0000 -0.0134 0.0000 -0.0027 0.0000 0.0140 AT. 8 AL X -0.0045 0.0000 -0.0040 0.0000 0.0032 0.0000 Y -0.0002 0.0000 0.0040 0.0000 0.0164 0.0000 Z 0.0000 0.0134 0.0000 -0.0027 0.0000 -0.0140 AT. 9 AL X 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0149 Y 0.0000 0.0000 0.0000 0.0000 0.0027 0.0082 Z 0.0003 -0.0015 -0.0010 -0.0006 0.0000 0.0000 AT. 10 AL X 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0149 Y 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0082 Z -0.0003 -0.0015 0.0010 -0.0006 0.0000 0.0000 AT. 11 AL X 0.0000 0.0000 0.0000 0.0000 0.0075 0.0149 Y 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0082 Z -0.0003 0.0015 -0.0010 -0.0006 0.0000 0.0000 AT. 12 AL X 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0149 Y 0.0000 0.0000 0.0000 0.0000 0.0027 0.0082 Z 0.0003 0.0015 0.0010 -0.0006 0.0000 0.0000 AT. 13 SI X 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0072 0.0000 0.0292 0.0000 Z 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 AT. 14 SI X -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 -0.0072 0.0000 0.0292 0.0000 Z 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 0.0000 0.0118 0.0002 Y 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0019 Z -0.0163 0.0130 0.0144 -0.0003 0.0000 0.0000 AT. 16 SI X 0.0000 0.0000 0.0000 0.0000 0.0118 -0.0002 Y 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0019 Z 0.0163 0.0130 -0.0144 -0.0003 0.0000 0.0000 AT. 17 SI X 0.0000 0.0000 0.0000 0.0000 -0.0118 0.0002 Y 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0019 Z 0.0163 -0.0130 0.0144 -0.0003 0.0000 0.0000 AT. 18 SI X 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0002 Y 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0019 Z -0.0163 -0.0130 -0.0144 -0.0003 0.0000 0.0000 AT. 19 SI X 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0009 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0171 Z 0.0227 -0.0103 -0.0042 0.0200 0.0000 0.0000 AT. 20 SI X 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0009 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0171 Z -0.0227 -0.0103 0.0042 0.0200 0.0000 0.0000 AT. 21 SI X 0.0000 0.0000 0.0000 0.0000 0.0082 0.0009 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0171 Z -0.0227 0.0103 -0.0042 0.0200 0.0000 0.0000 AT. 22 SI X 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0009 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0171 Z 0.0227 0.0103 0.0042 0.0200 0.0000 0.0000 AT. 23 O X -0.0062 0.0098 -0.0260 -0.0059 -0.0033 -0.0085 Y 0.0021 0.0151 -0.0140 -0.0131 -0.0031 0.0086 Z 0.0045 -0.0089 0.0011 0.0019 0.0105 -0.0044 AT. 24 O X -0.0062 -0.0098 -0.0260 0.0059 -0.0033 0.0085 Y 0.0021 -0.0151 -0.0140 0.0131 -0.0031 -0.0086 Z -0.0045 -0.0089 -0.0011 0.0019 -0.0105 -0.0044 AT. 25 O X -0.0062 0.0098 0.0260 0.0059 0.0033 -0.0085 Y -0.0021 -0.0151 -0.0140 -0.0131 -0.0031 -0.0086 Z -0.0045 0.0089 0.0011 0.0019 0.0105 0.0044 AT. 26 O X -0.0062 -0.0098 0.0260 -0.0059 0.0033 0.0085 Y -0.0021 0.0151 -0.0140 0.0131 -0.0031 0.0086 Z 0.0045 0.0089 -0.0011 0.0019 -0.0105 0.0044 AT. 27 O X 0.0062 0.0098 0.0260 -0.0059 -0.0033 0.0085 Y -0.0021 0.0151 0.0140 -0.0131 -0.0031 -0.0086 Z -0.0045 -0.0089 -0.0011 0.0019 0.0105 0.0044 AT. 28 O X 0.0062 -0.0098 0.0260 0.0059 -0.0033 -0.0085 Y -0.0021 -0.0151 0.0140 0.0131 -0.0031 0.0086 Z 0.0045 -0.0089 0.0011 0.0019 -0.0105 0.0044 AT. 29 O X 0.0062 0.0098 -0.0260 0.0059 0.0033 0.0085 Y 0.0021 -0.0151 0.0140 -0.0131 -0.0031 0.0086 Z 0.0045 0.0089 -0.0011 0.0019 0.0105 -0.0044 AT. 30 O X 0.0062 -0.0098 -0.0260 -0.0059 0.0033 -0.0085 Y 0.0021 0.0151 0.0140 0.0131 -0.0031 -0.0086 Z -0.0045 0.0089 0.0011 0.0019 -0.0105 -0.0044 AT. 31 O X 0.0002 0.0048 0.0025 0.0043 0.0048 0.0115 Y 0.0008 -0.0014 -0.0011 0.0030 -0.0078 -0.0004 Z 0.0004 -0.0010 0.0022 -0.0028 0.0230 -0.0084 AT. 32 O X 0.0002 -0.0048 0.0025 -0.0043 0.0048 -0.0115 Y 0.0008 0.0014 -0.0011 -0.0030 -0.0078 0.0004 Z -0.0004 -0.0010 -0.0022 -0.0028 -0.0230 -0.0084 AT. 33 O X 0.0002 0.0048 -0.0025 -0.0043 -0.0048 0.0115 Y -0.0008 0.0014 -0.0011 0.0030 -0.0078 0.0004 Z -0.0004 0.0010 0.0022 -0.0028 0.0230 0.0084 AT. 34 O X 0.0002 -0.0048 -0.0025 0.0043 -0.0048 -0.0115 Y -0.0008 -0.0014 -0.0011 -0.0030 -0.0078 -0.0004 Z 0.0004 0.0010 -0.0022 -0.0028 -0.0230 0.0084 AT. 35 O X -0.0002 0.0048 -0.0025 0.0043 0.0048 -0.0115 Y -0.0008 -0.0014 0.0011 0.0030 -0.0078 0.0004 Z -0.0004 -0.0010 -0.0022 -0.0028 0.0230 0.0084 AT. 36 O X -0.0002 -0.0048 -0.0025 -0.0043 0.0048 0.0115 Y -0.0008 0.0014 0.0011 -0.0030 -0.0078 -0.0004 Z 0.0004 -0.0010 0.0022 -0.0028 -0.0230 0.0084 AT. 37 O X -0.0002 0.0048 0.0025 -0.0043 -0.0048 -0.0115 Y 0.0008 0.0014 0.0011 0.0030 -0.0078 -0.0004 Z 0.0004 0.0010 -0.0022 -0.0028 0.0230 -0.0084 AT. 38 O X -0.0002 -0.0048 0.0025 0.0043 -0.0048 0.0115 Y 0.0008 -0.0014 0.0011 -0.0030 -0.0078 0.0004 Z -0.0004 0.0010 0.0022 -0.0028 -0.0230 -0.0084 AT. 39 O X 0.0034 -0.0131 -0.0018 -0.0031 -0.0081 -0.0205 Y 0.0289 0.0249 0.0210 0.0283 0.0017 0.0053 Z 0.0042 0.0083 -0.0012 0.0090 0.0052 0.0140 AT. 40 O X 0.0034 0.0131 -0.0018 0.0031 -0.0081 0.0205 Y 0.0289 -0.0249 0.0210 -0.0283 0.0017 -0.0053 Z -0.0042 0.0083 0.0012 0.0090 -0.0052 0.0140 AT. 41 O X 0.0034 -0.0131 0.0018 0.0031 0.0081 -0.0205 Y -0.0289 -0.0249 0.0210 0.0283 0.0017 -0.0053 Z -0.0042 -0.0083 -0.0012 0.0090 0.0052 -0.0140 AT. 42 O X 0.0034 0.0131 0.0018 -0.0031 0.0081 0.0205 Y -0.0289 0.0249 0.0210 -0.0283 0.0017 0.0053 Z 0.0042 -0.0083 0.0012 0.0090 -0.0052 -0.0140 AT. 43 O X -0.0034 -0.0131 0.0018 -0.0031 -0.0081 0.0205 Y -0.0289 0.0249 -0.0210 0.0283 0.0017 -0.0053 Z -0.0042 0.0083 0.0012 0.0090 0.0052 -0.0140 AT. 44 O X -0.0034 0.0131 0.0018 0.0031 -0.0081 -0.0205 Y -0.0289 -0.0249 -0.0210 -0.0283 0.0017 0.0053 Z 0.0042 0.0083 -0.0012 0.0090 -0.0052 -0.0140 AT. 45 O X -0.0034 -0.0131 -0.0018 0.0031 0.0081 0.0205 Y 0.0289 -0.0249 -0.0210 0.0283 0.0017 0.0053 Z 0.0042 -0.0083 0.0012 0.0090 0.0052 0.0140 AT. 46 O X -0.0034 0.0131 -0.0018 -0.0031 0.0081 -0.0205 Y 0.0289 0.0249 -0.0210 -0.0283 0.0017 -0.0053 Z -0.0042 -0.0083 -0.0012 0.0090 -0.0052 0.0140 AT. 47 O X 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0029 0.0060 Z -0.0155 0.0030 0.0039 -0.0123 0.0000 0.0000 AT. 48 O X 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0060 Z 0.0155 0.0030 -0.0039 -0.0123 0.0000 0.0000 AT. 49 O X 0.0000 0.0000 0.0000 0.0000 0.0094 -0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0060 Z 0.0155 -0.0030 0.0039 -0.0123 0.0000 0.0000 AT. 50 O X 0.0000 0.0000 0.0000 0.0000 0.0094 0.0064 Y 0.0000 0.0000 0.0000 0.0000 0.0029 0.0060 Z -0.0155 -0.0030 -0.0039 -0.0123 0.0000 0.0000 AT. 51 O X 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0028 Y 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0065 Z 0.0087 -0.0159 -0.0250 -0.0070 0.0000 0.0000 AT. 52 O X 0.0000 0.0000 0.0000 0.0000 0.0018 0.0028 Y 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0065 Z -0.0087 -0.0159 0.0250 -0.0070 0.0000 0.0000 AT. 53 O X 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0028 Y 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0065 Z -0.0087 0.0159 -0.0250 -0.0070 0.0000 0.0000 AT. 54 O X 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0028 Y 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0065 Z 0.0087 0.0159 0.0250 -0.0070 0.0000 0.0000 AT. 55 O X 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0157 Y 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0033 Z -0.0192 0.0168 0.0066 -0.0239 0.0000 0.0000 AT. 56 O X 0.0000 0.0000 0.0000 0.0000 -0.0063 -0.0157 Y 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0033 Z 0.0192 0.0168 -0.0066 -0.0239 0.0000 0.0000 AT. 57 O X 0.0000 0.0000 0.0000 0.0000 0.0063 0.0157 Y 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0033 Z 0.0192 -0.0168 0.0066 -0.0239 0.0000 0.0000 AT. 58 O X 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0157 Y 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0033 Z -0.0192 -0.0168 -0.0066 -0.0239 0.0000 0.0000 FREQ(CM**-1) 498.33 501.01 502.05 506.57 508.19 513.05 AT. 1 FE X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 Y -0.0035 0.0020 -0.0034 0.0041 -0.0032 0.0000 Z 0.0007 -0.0027 0.0002 -0.0009 -0.0002 0.0000 AT. 2 FE X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 Y 0.0035 -0.0020 -0.0034 -0.0041 -0.0032 0.0000 Z 0.0007 -0.0027 -0.0002 -0.0009 0.0002 0.0000 AT. 3 FE X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 Y 0.0035 0.0020 0.0034 0.0041 -0.0032 0.0000 Z -0.0007 -0.0027 -0.0002 -0.0009 -0.0002 0.0000 AT. 4 FE X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 Y -0.0035 -0.0020 0.0034 -0.0041 -0.0032 0.0000 Z -0.0007 -0.0027 0.0002 -0.0009 0.0002 0.0000 AT. 5 AL X 0.0000 0.0000 0.0030 0.0000 0.0014 -0.0010 Y 0.0000 0.0000 -0.0077 0.0000 0.0056 0.0024 Z 0.0107 0.0011 0.0000 -0.0059 0.0000 0.0000 AT. 6 AL X 0.0000 0.0000 -0.0030 0.0000 -0.0014 -0.0010 Y 0.0000 0.0000 -0.0077 0.0000 0.0056 -0.0024 Z 0.0107 0.0011 0.0000 -0.0059 0.0000 0.0000 AT. 7 AL X 0.0000 0.0000 -0.0030 0.0000 0.0014 0.0010 Y 0.0000 0.0000 0.0077 0.0000 0.0056 -0.0024 Z -0.0107 0.0011 0.0000 -0.0059 0.0000 0.0000 AT. 8 AL X 0.0000 0.0000 0.0030 0.0000 -0.0014 0.0010 Y 0.0000 0.0000 0.0077 0.0000 0.0056 0.0024 Z -0.0107 0.0011 0.0000 -0.0059 0.0000 0.0000 AT. 9 AL X 0.0108 0.0000 0.0000 0.0000 -0.0071 0.0000 Y 0.0011 0.0000 0.0000 0.0000 0.0032 0.0000 Z 0.0000 0.0048 -0.0007 -0.0022 0.0000 0.0023 AT. 10 AL X -0.0108 0.0000 0.0000 0.0000 -0.0071 0.0000 Y -0.0011 0.0000 0.0000 0.0000 0.0032 0.0000 Z 0.0000 0.0048 0.0007 -0.0022 0.0000 -0.0023 AT. 11 AL X -0.0108 0.0000 0.0000 0.0000 0.0071 0.0000 Y 0.0011 0.0000 0.0000 0.0000 0.0032 0.0000 Z 0.0000 0.0048 -0.0007 -0.0022 0.0000 -0.0023 AT. 12 AL X 0.0108 0.0000 0.0000 0.0000 0.0071 0.0000 Y -0.0011 0.0000 0.0000 0.0000 0.0032 0.0000 Z 0.0000 0.0048 0.0007 -0.0022 0.0000 0.0023 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 Y 0.0000 0.0000 -0.0064 0.0000 -0.0121 0.0000 Z -0.0202 -0.0238 0.0000 0.0121 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 Y 0.0000 0.0000 0.0064 0.0000 -0.0121 0.0000 Z 0.0202 -0.0238 0.0000 0.0121 0.0000 0.0000 AT. 15 SI X -0.0114 0.0000 0.0000 0.0000 0.0002 0.0000 Y 0.0114 0.0000 0.0000 0.0000 -0.0050 0.0000 Z 0.0000 0.0097 -0.0140 0.0187 0.0000 0.0154 AT. 16 SI X 0.0114 0.0000 0.0000 0.0000 0.0002 0.0000 Y -0.0114 0.0000 0.0000 0.0000 -0.0050 0.0000 Z 0.0000 0.0097 0.0140 0.0187 0.0000 -0.0154 AT. 17 SI X 0.0114 0.0000 0.0000 0.0000 -0.0002 0.0000 Y 0.0114 0.0000 0.0000 0.0000 -0.0050 0.0000 Z 0.0000 0.0097 -0.0140 0.0187 0.0000 -0.0154 AT. 18 SI X -0.0114 0.0000 0.0000 0.0000 -0.0002 0.0000 Y -0.0114 0.0000 0.0000 0.0000 -0.0050 0.0000 Z 0.0000 0.0097 0.0140 0.0187 0.0000 0.0154 AT. 19 SI X -0.0068 0.0000 0.0000 0.0000 -0.0157 0.0000 Y -0.0117 0.0000 0.0000 0.0000 -0.0019 0.0000 Z 0.0000 -0.0043 -0.0171 -0.0089 0.0000 -0.0033 AT. 20 SI X 0.0068 0.0000 0.0000 0.0000 -0.0157 0.0000 Y 0.0117 0.0000 0.0000 0.0000 -0.0019 0.0000 Z 0.0000 -0.0043 0.0171 -0.0089 0.0000 0.0033 AT. 21 SI X 0.0068 0.0000 0.0000 0.0000 0.0157 0.0000 Y -0.0117 0.0000 0.0000 0.0000 -0.0019 0.0000 Z 0.0000 -0.0043 -0.0171 -0.0089 0.0000 0.0033 AT. 22 SI X -0.0068 0.0000 0.0000 0.0000 0.0157 0.0000 Y 0.0117 0.0000 0.0000 0.0000 -0.0019 0.0000 Z 0.0000 -0.0043 0.0171 -0.0089 0.0000 -0.0033 AT. 23 O X 0.0021 -0.0099 0.0098 -0.0219 -0.0021 0.0268 Y 0.0220 -0.0034 -0.0006 -0.0129 -0.0033 0.0146 Z -0.0101 0.0030 -0.0030 0.0080 0.0031 -0.0016 AT. 24 O X -0.0021 0.0099 0.0098 0.0219 -0.0021 0.0268 Y -0.0220 0.0034 -0.0006 0.0129 -0.0033 0.0146 Z -0.0101 0.0030 0.0030 0.0080 -0.0031 0.0016 AT. 25 O X -0.0021 0.0099 -0.0098 0.0219 0.0021 0.0268 Y 0.0220 -0.0034 -0.0006 -0.0129 -0.0033 -0.0146 Z -0.0101 0.0030 -0.0030 0.0080 0.0031 0.0016 AT. 26 O X 0.0021 -0.0099 -0.0098 -0.0219 0.0021 0.0268 Y -0.0220 0.0034 -0.0006 0.0129 -0.0033 -0.0146 Z -0.0101 0.0030 0.0030 0.0080 -0.0031 -0.0016 AT. 27 O X -0.0021 -0.0099 -0.0098 -0.0219 -0.0021 -0.0268 Y -0.0220 -0.0034 0.0006 -0.0129 -0.0033 -0.0146 Z 0.0101 0.0030 0.0030 0.0080 0.0031 0.0016 AT. 28 O X 0.0021 0.0099 -0.0098 0.0219 -0.0021 -0.0268 Y 0.0220 0.0034 0.0006 0.0129 -0.0033 -0.0146 Z 0.0101 0.0030 -0.0030 0.0080 -0.0031 -0.0016 AT. 29 O X 0.0021 0.0099 0.0098 0.0219 0.0021 -0.0268 Y -0.0220 -0.0034 0.0006 -0.0129 -0.0033 0.0146 Z 0.0101 0.0030 0.0030 0.0080 0.0031 -0.0016 AT. 30 O X -0.0021 -0.0099 0.0098 -0.0219 0.0021 -0.0268 Y 0.0220 0.0034 0.0006 0.0129 -0.0033 0.0146 Z 0.0101 0.0030 -0.0030 0.0080 -0.0031 0.0016 AT. 31 O X -0.0033 -0.0310 -0.0157 0.0093 -0.0299 0.0010 Y -0.0125 -0.0106 0.0075 0.0062 0.0145 -0.0016 Z -0.0001 0.0141 -0.0013 -0.0048 -0.0015 -0.0004 AT. 32 O X 0.0033 0.0310 -0.0157 -0.0093 -0.0299 0.0010 Y 0.0125 0.0106 0.0075 -0.0062 0.0145 -0.0016 Z -0.0001 0.0141 0.0013 -0.0048 0.0015 0.0004 AT. 33 O X 0.0033 0.0310 0.0157 -0.0093 0.0299 0.0010 Y -0.0125 -0.0106 0.0075 0.0062 0.0145 0.0016 Z -0.0001 0.0141 -0.0013 -0.0048 -0.0015 0.0004 AT. 34 O X -0.0033 -0.0310 0.0157 0.0093 0.0299 0.0010 Y 0.0125 0.0106 0.0075 -0.0062 0.0145 0.0016 Z -0.0001 0.0141 0.0013 -0.0048 0.0015 -0.0004 AT. 35 O X 0.0033 -0.0310 0.0157 0.0093 -0.0299 -0.0010 Y 0.0125 -0.0106 -0.0075 0.0062 0.0145 0.0016 Z 0.0001 0.0141 0.0013 -0.0048 -0.0015 0.0004 AT. 36 O X -0.0033 0.0310 0.0157 -0.0093 -0.0299 -0.0010 Y -0.0125 0.0106 -0.0075 -0.0062 0.0145 0.0016 Z 0.0001 0.0141 -0.0013 -0.0048 0.0015 -0.0004 AT. 37 O X -0.0033 0.0310 -0.0157 -0.0093 0.0299 -0.0010 Y 0.0125 -0.0106 -0.0075 0.0062 0.0145 -0.0016 Z 0.0001 0.0141 0.0013 -0.0048 -0.0015 -0.0004 AT. 38 O X 0.0033 -0.0310 -0.0157 0.0093 0.0299 -0.0010 Y -0.0125 0.0106 -0.0075 -0.0062 0.0145 -0.0016 Z 0.0001 0.0141 -0.0013 -0.0048 0.0015 0.0004 AT. 39 O X -0.0015 -0.0036 0.0034 -0.0070 -0.0071 -0.0048 Y 0.0108 0.0031 0.0205 -0.0100 0.0077 0.0144 Z 0.0040 -0.0009 0.0033 -0.0016 0.0061 -0.0017 AT. 40 O X 0.0015 0.0036 0.0034 0.0070 -0.0071 -0.0048 Y -0.0108 -0.0031 0.0205 0.0100 0.0077 0.0144 Z 0.0040 -0.0009 -0.0033 -0.0016 -0.0061 0.0017 AT. 41 O X 0.0015 0.0036 -0.0034 0.0070 0.0071 -0.0048 Y 0.0108 0.0031 0.0205 -0.0100 0.0077 -0.0144 Z 0.0040 -0.0009 0.0033 -0.0016 0.0061 0.0017 AT. 42 O X -0.0015 -0.0036 -0.0034 -0.0070 0.0071 -0.0048 Y -0.0108 -0.0031 0.0205 0.0100 0.0077 -0.0144 Z 0.0040 -0.0009 -0.0033 -0.0016 -0.0061 -0.0017 AT. 43 O X 0.0015 -0.0036 -0.0034 -0.0070 -0.0071 0.0048 Y -0.0108 0.0031 -0.0205 -0.0100 0.0077 -0.0144 Z -0.0040 -0.0009 -0.0033 -0.0016 0.0061 0.0017 AT. 44 O X -0.0015 0.0036 -0.0034 0.0070 -0.0071 0.0048 Y 0.0108 -0.0031 -0.0205 0.0100 0.0077 -0.0144 Z -0.0040 -0.0009 0.0033 -0.0016 -0.0061 -0.0017 AT. 45 O X -0.0015 0.0036 0.0034 0.0070 0.0071 0.0048 Y -0.0108 0.0031 -0.0205 -0.0100 0.0077 0.0144 Z -0.0040 -0.0009 -0.0033 -0.0016 0.0061 -0.0017 AT. 46 O X 0.0015 -0.0036 0.0034 -0.0070 0.0071 0.0048 Y 0.0108 -0.0031 -0.0205 0.0100 0.0077 0.0144 Z -0.0040 -0.0009 0.0033 -0.0016 -0.0061 0.0017 AT. 47 O X -0.0099 0.0000 0.0000 0.0000 -0.0073 0.0000 Y 0.0058 0.0000 0.0000 0.0000 -0.0141 0.0000 Z 0.0000 -0.0064 0.0166 0.0102 0.0000 0.0011 AT. 48 O X 0.0099 0.0000 0.0000 0.0000 -0.0073 0.0000 Y -0.0058 0.0000 0.0000 0.0000 -0.0141 0.0000 Z 0.0000 -0.0064 -0.0166 0.0102 0.0000 -0.0011 AT. 49 O X 0.0099 0.0000 0.0000 0.0000 0.0073 0.0000 Y 0.0058 0.0000 0.0000 0.0000 -0.0141 0.0000 Z 0.0000 -0.0064 0.0166 0.0102 0.0000 -0.0011 AT. 50 O X -0.0099 0.0000 0.0000 0.0000 0.0073 0.0000 Y -0.0058 0.0000 0.0000 0.0000 -0.0141 0.0000 Z 0.0000 -0.0064 -0.0166 0.0102 0.0000 0.0011 AT. 51 O X 0.0013 0.0000 0.0000 0.0000 0.0015 0.0000 Y 0.0166 0.0000 0.0000 0.0000 0.0018 0.0000 Z 0.0000 -0.0084 0.0092 -0.0241 0.0000 -0.0236 AT. 52 O X -0.0013 0.0000 0.0000 0.0000 0.0015 0.0000 Y -0.0166 0.0000 0.0000 0.0000 0.0018 0.0000 Z 0.0000 -0.0084 -0.0092 -0.0241 0.0000 0.0236 AT. 53 O X -0.0013 0.0000 0.0000 0.0000 -0.0015 0.0000 Y 0.0166 0.0000 0.0000 0.0000 0.0018 0.0000 Z 0.0000 -0.0084 0.0092 -0.0241 0.0000 0.0236 AT. 54 O X 0.0013 0.0000 0.0000 0.0000 -0.0015 0.0000 Y -0.0166 0.0000 0.0000 0.0000 0.0018 0.0000 Z 0.0000 -0.0084 -0.0092 -0.0241 0.0000 -0.0236 AT. 55 O X 0.0010 0.0000 0.0000 0.0000 0.0062 0.0000 Y -0.0036 0.0000 0.0000 0.0000 -0.0063 0.0000 Z 0.0000 -0.0060 0.0252 -0.0010 0.0000 -0.0166 AT. 56 O X -0.0010 0.0000 0.0000 0.0000 0.0062 0.0000 Y 0.0036 0.0000 0.0000 0.0000 -0.0063 0.0000 Z 0.0000 -0.0060 -0.0252 -0.0010 0.0000 0.0166 AT. 57 O X -0.0010 0.0000 0.0000 0.0000 -0.0062 0.0000 Y -0.0036 0.0000 0.0000 0.0000 -0.0063 0.0000 Z 0.0000 -0.0060 0.0252 -0.0010 0.0000 0.0166 AT. 58 O X 0.0010 0.0000 0.0000 0.0000 -0.0062 0.0000 Y 0.0036 0.0000 0.0000 0.0000 -0.0063 0.0000 Z 0.0000 -0.0060 -0.0252 -0.0010 0.0000 -0.0166 FREQ(CM**-1) 538.07 554.26 563.97 566.78 572.49 581.71 AT. 1 FE X 0.0012 -0.0023 0.0000 -0.0012 0.0014 0.0000 Y 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0005 Z 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0008 AT. 2 FE X 0.0012 0.0023 0.0000 0.0012 0.0014 0.0000 Y 0.0000 0.0000 0.0002 0.0000 0.0000 0.0005 Z 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0008 AT. 3 FE X 0.0012 -0.0023 0.0000 0.0012 0.0014 0.0000 Y 0.0000 0.0000 0.0002 0.0000 0.0000 0.0005 Z 0.0000 0.0000 0.0025 0.0000 0.0000 0.0008 AT. 4 FE X 0.0012 0.0023 0.0000 -0.0012 0.0014 0.0000 Y 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0005 Z 0.0000 0.0000 0.0025 0.0000 0.0000 0.0008 AT. 5 AL X -0.0150 0.0000 0.0000 0.0000 -0.0015 0.0000 Y -0.0081 0.0000 0.0000 0.0000 0.0103 0.0000 Z 0.0000 -0.0005 -0.0004 0.0068 0.0000 0.0026 AT. 6 AL X -0.0150 0.0000 0.0000 0.0000 -0.0015 0.0000 Y 0.0081 0.0000 0.0000 0.0000 -0.0103 0.0000 Z 0.0000 0.0005 -0.0004 -0.0068 0.0000 0.0026 AT. 7 AL X -0.0150 0.0000 0.0000 0.0000 -0.0015 0.0000 Y -0.0081 0.0000 0.0000 0.0000 0.0103 0.0000 Z 0.0000 -0.0005 0.0004 -0.0068 0.0000 -0.0026 AT. 8 AL X -0.0150 0.0000 0.0000 0.0000 -0.0015 0.0000 Y 0.0081 0.0000 0.0000 0.0000 -0.0103 0.0000 Z 0.0000 0.0005 0.0004 0.0068 0.0000 -0.0026 AT. 9 AL X 0.0134 0.0000 -0.0052 -0.0160 0.0062 -0.0049 Y -0.0155 0.0000 -0.0013 0.0203 0.0140 0.0030 Z 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0134 0.0000 0.0052 0.0160 0.0062 0.0049 Y -0.0155 0.0000 0.0013 -0.0203 0.0140 -0.0030 Z 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0134 0.0000 0.0052 -0.0160 0.0062 0.0049 Y 0.0155 0.0000 -0.0013 -0.0203 -0.0140 0.0030 Z 0.0000 -0.0077 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X 0.0134 0.0000 -0.0052 0.0160 0.0062 -0.0049 Y 0.0155 0.0000 0.0013 0.0203 -0.0140 -0.0030 Z 0.0000 -0.0077 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X -0.0021 0.0000 0.0000 0.0000 -0.0129 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0011 AT. 14 SI X -0.0021 0.0000 0.0000 0.0000 -0.0129 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0040 0.0000 0.0000 0.0011 AT. 15 SI X -0.0131 0.0000 0.0018 0.0070 0.0051 0.0133 Y -0.0066 0.0000 0.0040 -0.0061 -0.0187 0.0151 Z 0.0000 0.0138 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X -0.0131 0.0000 -0.0018 -0.0070 0.0051 -0.0133 Y -0.0066 0.0000 -0.0040 0.0061 -0.0187 -0.0151 Z 0.0000 0.0138 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X -0.0131 0.0000 -0.0018 0.0070 0.0051 -0.0133 Y 0.0066 0.0000 0.0040 0.0061 0.0187 0.0151 Z 0.0000 -0.0138 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X -0.0131 0.0000 0.0018 -0.0070 0.0051 0.0133 Y 0.0066 0.0000 -0.0040 -0.0061 0.0187 -0.0151 Z 0.0000 -0.0138 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X 0.0061 0.0000 0.0094 0.0005 -0.0168 -0.0085 Y 0.0016 0.0000 0.0015 0.0030 0.0027 0.0012 Z 0.0000 0.0102 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0061 0.0000 -0.0094 -0.0005 -0.0168 0.0085 Y 0.0016 0.0000 -0.0015 -0.0030 0.0027 -0.0012 Z 0.0000 0.0102 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0061 0.0000 -0.0094 0.0005 -0.0168 0.0085 Y -0.0016 0.0000 0.0015 -0.0030 -0.0027 0.0012 Z 0.0000 -0.0102 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X 0.0061 0.0000 0.0094 -0.0005 -0.0168 -0.0085 Y -0.0016 0.0000 -0.0015 0.0030 -0.0027 -0.0012 Z 0.0000 -0.0102 0.0000 0.0000 0.0000 0.0000 AT. 23 O X -0.0045 0.0202 -0.0020 0.0094 -0.0027 0.0017 Y -0.0164 0.0098 -0.0088 0.0240 -0.0052 -0.0032 Z 0.0187 -0.0051 0.0022 -0.0111 -0.0026 0.0120 AT. 24 O X -0.0045 -0.0202 0.0020 -0.0094 -0.0027 -0.0017 Y -0.0164 -0.0098 0.0088 -0.0240 -0.0052 0.0032 Z -0.0187 -0.0051 0.0022 -0.0111 0.0026 0.0120 AT. 25 O X -0.0045 0.0202 0.0020 0.0094 -0.0027 -0.0017 Y 0.0164 -0.0098 -0.0088 -0.0240 0.0052 -0.0032 Z -0.0187 0.0051 0.0022 0.0111 0.0026 0.0120 AT. 26 O X -0.0045 -0.0202 -0.0020 -0.0094 -0.0027 0.0017 Y 0.0164 0.0098 0.0088 0.0240 0.0052 0.0032 Z 0.0187 0.0051 0.0022 0.0111 -0.0026 0.0120 AT. 27 O X -0.0045 0.0202 0.0020 -0.0094 -0.0027 -0.0017 Y -0.0164 0.0098 0.0088 -0.0240 -0.0052 0.0032 Z 0.0187 -0.0051 -0.0022 0.0111 -0.0026 -0.0120 AT. 28 O X -0.0045 -0.0202 -0.0020 0.0094 -0.0027 0.0017 Y -0.0164 -0.0098 -0.0088 0.0240 -0.0052 -0.0032 Z -0.0187 -0.0051 -0.0022 0.0111 0.0026 -0.0120 AT. 29 O X -0.0045 0.0202 -0.0020 -0.0094 -0.0027 0.0017 Y 0.0164 -0.0098 0.0088 0.0240 0.0052 0.0032 Z -0.0187 0.0051 -0.0022 -0.0111 0.0026 -0.0120 AT. 30 O X -0.0045 -0.0202 0.0020 0.0094 -0.0027 -0.0017 Y 0.0164 0.0098 -0.0088 -0.0240 0.0052 -0.0032 Z 0.0187 0.0051 -0.0022 -0.0111 -0.0026 -0.0120 AT. 31 O X -0.0046 0.0012 -0.0287 -0.0018 0.0049 0.0101 Y 0.0005 -0.0044 -0.0065 0.0001 -0.0056 0.0012 Z 0.0040 0.0000 0.0175 -0.0050 -0.0087 -0.0077 AT. 32 O X -0.0046 -0.0012 0.0287 0.0018 0.0049 -0.0101 Y 0.0005 0.0044 0.0065 -0.0001 -0.0056 -0.0012 Z -0.0040 0.0000 0.0175 -0.0050 0.0087 -0.0077 AT. 33 O X -0.0046 0.0012 0.0287 -0.0018 0.0049 -0.0101 Y -0.0005 0.0044 -0.0065 -0.0001 0.0056 0.0012 Z -0.0040 0.0000 0.0175 0.0050 0.0087 -0.0077 AT. 34 O X -0.0046 -0.0012 -0.0287 0.0018 0.0049 0.0101 Y -0.0005 -0.0044 0.0065 0.0001 0.0056 -0.0012 Z 0.0040 0.0000 0.0175 0.0050 -0.0087 -0.0077 AT. 35 O X -0.0046 0.0012 0.0287 0.0018 0.0049 -0.0101 Y 0.0005 -0.0044 0.0065 -0.0001 -0.0056 -0.0012 Z 0.0040 0.0000 -0.0175 0.0050 -0.0087 0.0077 AT. 36 O X -0.0046 -0.0012 -0.0287 -0.0018 0.0049 0.0101 Y 0.0005 0.0044 -0.0065 0.0001 -0.0056 0.0012 Z -0.0040 0.0000 -0.0175 0.0050 0.0087 0.0077 AT. 37 O X -0.0046 0.0012 -0.0287 0.0018 0.0049 0.0101 Y -0.0005 0.0044 0.0065 0.0001 0.0056 -0.0012 Z -0.0040 0.0000 -0.0175 -0.0050 0.0087 0.0077 AT. 38 O X -0.0046 -0.0012 0.0287 -0.0018 0.0049 -0.0101 Y -0.0005 -0.0044 -0.0065 -0.0001 0.0056 0.0012 Z 0.0040 0.0000 -0.0175 -0.0050 -0.0087 0.0077 AT. 39 O X 0.0057 -0.0023 -0.0090 0.0043 0.0051 -0.0168 Y -0.0067 -0.0175 0.0085 -0.0059 -0.0145 0.0203 Z -0.0084 -0.0033 0.0058 0.0017 -0.0101 0.0046 AT. 40 O X 0.0057 0.0023 0.0090 -0.0043 0.0051 0.0168 Y -0.0067 0.0175 -0.0085 0.0059 -0.0145 -0.0203 Z 0.0084 -0.0033 0.0058 0.0017 0.0101 0.0046 AT. 41 O X 0.0057 -0.0023 0.0090 0.0043 0.0051 0.0168 Y 0.0067 0.0175 0.0085 0.0059 0.0145 0.0203 Z 0.0084 0.0033 0.0058 -0.0017 0.0101 0.0046 AT. 42 O X 0.0057 0.0023 -0.0090 -0.0043 0.0051 -0.0168 Y 0.0067 -0.0175 -0.0085 -0.0059 0.0145 -0.0203 Z -0.0084 0.0033 0.0058 -0.0017 -0.0101 0.0046 AT. 43 O X 0.0057 -0.0023 0.0090 -0.0043 0.0051 0.0168 Y -0.0067 -0.0175 -0.0085 0.0059 -0.0145 -0.0203 Z -0.0084 -0.0033 -0.0058 -0.0017 -0.0101 -0.0046 AT. 44 O X 0.0057 0.0023 -0.0090 0.0043 0.0051 -0.0168 Y -0.0067 0.0175 0.0085 -0.0059 -0.0145 0.0203 Z 0.0084 -0.0033 -0.0058 -0.0017 0.0101 -0.0046 AT. 45 O X 0.0057 -0.0023 -0.0090 -0.0043 0.0051 -0.0168 Y 0.0067 0.0175 -0.0085 -0.0059 0.0145 -0.0203 Z 0.0084 0.0033 -0.0058 0.0017 0.0101 -0.0046 AT. 46 O X 0.0057 0.0023 0.0090 0.0043 0.0051 0.0168 Y 0.0067 -0.0175 0.0085 0.0059 0.0145 0.0203 Z -0.0084 0.0033 -0.0058 0.0017 -0.0101 -0.0046 AT. 47 O X 0.0077 0.0000 0.0044 0.0031 -0.0058 -0.0033 Y 0.0041 0.0000 0.0097 0.0027 -0.0112 -0.0076 Z 0.0000 -0.0122 0.0000 0.0000 0.0000 0.0000 AT. 48 O X 0.0077 0.0000 -0.0044 -0.0031 -0.0058 0.0033 Y 0.0041 0.0000 -0.0097 -0.0027 -0.0112 0.0076 Z 0.0000 -0.0122 0.0000 0.0000 0.0000 0.0000 AT. 49 O X 0.0077 0.0000 -0.0044 0.0031 -0.0058 0.0033 Y -0.0041 0.0000 0.0097 -0.0027 0.0112 -0.0076 Z 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0077 0.0000 0.0044 -0.0031 -0.0058 -0.0033 Y -0.0041 0.0000 -0.0097 0.0027 0.0112 0.0076 Z 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0086 0.0000 -0.0027 -0.0083 0.0072 -0.0074 Y 0.0056 0.0000 -0.0011 -0.0088 -0.0057 -0.0061 Z 0.0000 -0.0203 0.0000 0.0000 0.0000 0.0000 AT. 52 O X 0.0086 0.0000 0.0027 0.0083 0.0072 0.0074 Y 0.0056 0.0000 0.0011 0.0088 -0.0057 0.0061 Z 0.0000 -0.0203 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0086 0.0000 0.0027 -0.0083 0.0072 0.0074 Y -0.0056 0.0000 -0.0011 0.0088 0.0057 -0.0061 Z 0.0000 0.0203 0.0000 0.0000 0.0000 0.0000 AT. 54 O X 0.0086 0.0000 -0.0027 0.0083 0.0072 -0.0074 Y -0.0056 0.0000 0.0011 -0.0088 0.0057 0.0061 Z 0.0000 0.0203 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0036 0.0000 -0.0059 -0.0057 0.0028 -0.0052 Y -0.0025 0.0000 0.0039 -0.0013 -0.0110 0.0086 Z 0.0000 -0.0214 0.0000 0.0000 0.0000 0.0000 AT. 56 O X 0.0036 0.0000 0.0059 0.0057 0.0028 0.0052 Y -0.0025 0.0000 -0.0039 0.0013 -0.0110 -0.0086 Z 0.0000 -0.0214 0.0000 0.0000 0.0000 0.0000 AT. 57 O X 0.0036 0.0000 0.0059 -0.0057 0.0028 0.0052 Y 0.0025 0.0000 0.0039 0.0013 0.0110 0.0086 Z 0.0000 0.0214 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0036 0.0000 -0.0059 0.0057 0.0028 -0.0052 Y 0.0025 0.0000 -0.0039 -0.0013 0.0110 -0.0086 Z 0.0000 0.0214 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 582.76 585.36 586.86 596.36 601.03 603.35 AT. 1 FE X 0.0000 0.0017 0.0000 0.0000 0.0000 -0.0012 Y 0.0007 0.0000 0.0013 -0.0003 0.0018 0.0000 Z 0.0002 0.0000 -0.0002 0.0012 -0.0007 0.0000 AT. 2 FE X 0.0000 -0.0017 0.0000 0.0000 0.0000 0.0012 Y 0.0007 0.0000 -0.0013 -0.0003 -0.0018 0.0000 Z -0.0002 0.0000 -0.0002 -0.0012 -0.0007 0.0000 AT. 3 FE X 0.0000 0.0017 0.0000 0.0000 0.0000 0.0012 Y 0.0007 0.0000 0.0013 -0.0003 -0.0018 0.0000 Z 0.0002 0.0000 -0.0002 0.0012 0.0007 0.0000 AT. 4 FE X 0.0000 -0.0017 0.0000 0.0000 0.0000 -0.0012 Y 0.0007 0.0000 -0.0013 -0.0003 0.0018 0.0000 Z -0.0002 0.0000 -0.0002 -0.0012 0.0007 0.0000 AT. 5 AL X 0.0092 0.0000 0.0000 0.0135 0.0000 0.0000 Y -0.0089 0.0000 0.0000 0.0079 0.0000 0.0000 Z 0.0000 0.0026 0.0010 0.0000 0.0091 0.0018 AT. 6 AL X -0.0092 0.0000 0.0000 -0.0135 0.0000 0.0000 Y -0.0089 0.0000 0.0000 0.0079 0.0000 0.0000 Z 0.0000 -0.0026 0.0010 0.0000 0.0091 -0.0018 AT. 7 AL X 0.0092 0.0000 0.0000 0.0135 0.0000 0.0000 Y -0.0089 0.0000 0.0000 0.0079 0.0000 0.0000 Z 0.0000 0.0026 0.0010 0.0000 -0.0091 -0.0018 AT. 8 AL X -0.0092 0.0000 0.0000 -0.0135 0.0000 0.0000 Y -0.0089 0.0000 0.0000 0.0079 0.0000 0.0000 Z 0.0000 -0.0026 0.0010 0.0000 -0.0091 0.0018 AT. 9 AL X 0.0139 0.0000 0.0000 0.0026 -0.0032 -0.0025 Y -0.0143 0.0000 0.0000 0.0209 0.0263 0.0042 Z 0.0000 -0.0139 0.0069 0.0000 0.0000 0.0000 AT. 10 AL X 0.0139 0.0000 0.0000 0.0026 0.0032 0.0025 Y -0.0143 0.0000 0.0000 0.0209 -0.0263 -0.0042 Z 0.0000 -0.0139 0.0069 0.0000 0.0000 0.0000 AT. 11 AL X -0.0139 0.0000 0.0000 -0.0026 0.0032 -0.0025 Y -0.0143 0.0000 0.0000 0.0209 0.0263 -0.0042 Z 0.0000 0.0139 0.0069 0.0000 0.0000 0.0000 AT. 12 AL X -0.0139 0.0000 0.0000 -0.0026 -0.0032 0.0025 Y -0.0143 0.0000 0.0000 0.0209 -0.0263 0.0042 Z 0.0000 0.0139 0.0069 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0161 0.0000 0.0000 -0.0149 0.0000 0.0000 Z 0.0000 0.0000 -0.0071 0.0000 -0.0225 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0161 0.0000 0.0000 -0.0149 0.0000 0.0000 Z 0.0000 0.0000 -0.0071 0.0000 0.0225 0.0000 AT. 15 SI X -0.0130 0.0000 0.0000 -0.0093 -0.0037 -0.0047 Y -0.0110 0.0000 0.0000 -0.0144 -0.0034 -0.0057 Z 0.0000 0.0078 -0.0150 0.0000 0.0000 0.0000 AT. 16 SI X -0.0130 0.0000 0.0000 -0.0093 0.0037 0.0047 Y -0.0110 0.0000 0.0000 -0.0144 0.0034 0.0057 Z 0.0000 0.0078 -0.0150 0.0000 0.0000 0.0000 AT. 17 SI X 0.0130 0.0000 0.0000 0.0093 0.0037 -0.0047 Y -0.0110 0.0000 0.0000 -0.0144 -0.0034 0.0057 Z 0.0000 -0.0078 -0.0150 0.0000 0.0000 0.0000 AT. 18 SI X 0.0130 0.0000 0.0000 0.0093 -0.0037 0.0047 Y -0.0110 0.0000 0.0000 -0.0144 0.0034 -0.0057 Z 0.0000 -0.0078 -0.0150 0.0000 0.0000 0.0000 AT. 19 SI X -0.0056 0.0000 0.0000 0.0021 -0.0018 -0.0128 Y 0.0109 0.0000 0.0000 -0.0015 -0.0005 0.0031 Z 0.0000 0.0124 0.0137 0.0000 0.0000 0.0000 AT. 20 SI X -0.0056 0.0000 0.0000 0.0021 0.0018 0.0128 Y 0.0109 0.0000 0.0000 -0.0015 0.0005 -0.0031 Z 0.0000 0.0124 0.0137 0.0000 0.0000 0.0000 AT. 21 SI X 0.0056 0.0000 0.0000 -0.0021 0.0018 -0.0128 Y 0.0109 0.0000 0.0000 -0.0015 -0.0005 -0.0031 Z 0.0000 -0.0124 0.0137 0.0000 0.0000 0.0000 AT. 22 SI X 0.0056 0.0000 0.0000 -0.0021 -0.0018 0.0128 Y 0.0109 0.0000 0.0000 -0.0015 0.0005 0.0031 Z 0.0000 -0.0124 0.0137 0.0000 0.0000 0.0000 AT. 23 O X 0.0085 -0.0015 -0.0062 -0.0065 -0.0108 0.0014 Y 0.0076 -0.0152 -0.0227 -0.0064 -0.0149 0.0015 Z -0.0103 0.0003 -0.0013 -0.0012 0.0052 0.0019 AT. 24 O X 0.0085 0.0015 0.0062 -0.0065 0.0108 -0.0014 Y 0.0076 0.0152 0.0227 -0.0064 0.0149 -0.0015 Z 0.0103 0.0003 -0.0013 0.0012 0.0052 0.0019 AT. 25 O X -0.0085 -0.0015 0.0062 0.0065 0.0108 0.0014 Y 0.0076 0.0152 -0.0227 -0.0064 -0.0149 -0.0015 Z -0.0103 -0.0003 -0.0013 -0.0012 0.0052 -0.0019 AT. 26 O X -0.0085 0.0015 -0.0062 0.0065 -0.0108 -0.0014 Y 0.0076 -0.0152 0.0227 -0.0064 0.0149 0.0015 Z 0.0103 -0.0003 -0.0013 0.0012 0.0052 -0.0019 AT. 27 O X 0.0085 -0.0015 -0.0062 -0.0065 0.0108 -0.0014 Y 0.0076 -0.0152 -0.0227 -0.0064 0.0149 -0.0015 Z -0.0103 0.0003 -0.0013 -0.0012 -0.0052 -0.0019 AT. 28 O X 0.0085 0.0015 0.0062 -0.0065 -0.0108 0.0014 Y 0.0076 0.0152 0.0227 -0.0064 -0.0149 0.0015 Z 0.0103 0.0003 -0.0013 0.0012 -0.0052 -0.0019 AT. 29 O X -0.0085 -0.0015 0.0062 0.0065 -0.0108 -0.0014 Y 0.0076 0.0152 -0.0227 -0.0064 0.0149 0.0015 Z -0.0103 -0.0003 -0.0013 -0.0012 -0.0052 0.0019 AT. 30 O X -0.0085 0.0015 -0.0062 0.0065 0.0108 0.0014 Y 0.0076 -0.0152 0.0227 -0.0064 -0.0149 -0.0015 Z 0.0103 -0.0003 -0.0013 0.0012 -0.0052 0.0019 AT. 31 O X -0.0003 0.0276 -0.0006 0.0121 0.0027 -0.0275 Y -0.0003 -0.0022 -0.0033 -0.0063 -0.0120 0.0031 Z 0.0098 -0.0085 -0.0008 -0.0068 -0.0049 0.0126 AT. 32 O X -0.0003 -0.0276 0.0006 0.0121 -0.0027 0.0275 Y -0.0003 0.0022 0.0033 -0.0063 0.0120 -0.0031 Z -0.0098 -0.0085 -0.0008 0.0068 -0.0049 0.0126 AT. 33 O X 0.0003 0.0276 0.0006 -0.0121 -0.0027 -0.0275 Y -0.0003 0.0022 -0.0033 -0.0063 -0.0120 -0.0031 Z 0.0098 0.0085 -0.0008 -0.0068 -0.0049 -0.0126 AT. 34 O X 0.0003 -0.0276 -0.0006 -0.0121 0.0027 0.0275 Y -0.0003 -0.0022 0.0033 -0.0063 0.0120 0.0031 Z -0.0098 0.0085 -0.0008 0.0068 -0.0049 -0.0126 AT. 35 O X -0.0003 0.0276 -0.0006 0.0121 -0.0027 0.0275 Y -0.0003 -0.0022 -0.0033 -0.0063 0.0120 -0.0031 Z 0.0098 -0.0085 -0.0008 -0.0068 0.0049 -0.0126 AT. 36 O X -0.0003 -0.0276 0.0006 0.0121 0.0027 -0.0275 Y -0.0003 0.0022 0.0033 -0.0063 -0.0120 0.0031 Z -0.0098 -0.0085 -0.0008 0.0068 0.0049 -0.0126 AT. 37 O X 0.0003 0.0276 0.0006 -0.0121 0.0027 0.0275 Y -0.0003 0.0022 -0.0033 -0.0063 0.0120 0.0031 Z 0.0098 0.0085 -0.0008 -0.0068 0.0049 0.0126 AT. 38 O X 0.0003 -0.0276 -0.0006 -0.0121 -0.0027 -0.0275 Y -0.0003 -0.0022 0.0033 -0.0063 -0.0120 -0.0031 Z -0.0098 0.0085 -0.0008 0.0068 0.0049 0.0126 AT. 39 O X -0.0029 -0.0090 0.0178 -0.0056 0.0053 -0.0085 Y 0.0075 0.0051 -0.0151 0.0140 -0.0043 0.0100 Z 0.0115 -0.0021 -0.0001 0.0058 -0.0002 0.0106 AT. 40 O X -0.0029 0.0090 -0.0178 -0.0056 -0.0053 0.0085 Y 0.0075 -0.0051 0.0151 0.0140 0.0043 -0.0100 Z -0.0115 -0.0021 -0.0001 -0.0058 -0.0002 0.0106 AT. 41 O X 0.0029 -0.0090 -0.0178 0.0056 -0.0053 -0.0085 Y 0.0075 -0.0051 -0.0151 0.0140 -0.0043 -0.0100 Z 0.0115 0.0021 -0.0001 0.0058 -0.0002 -0.0106 AT. 42 O X 0.0029 0.0090 0.0178 0.0056 0.0053 0.0085 Y 0.0075 0.0051 0.0151 0.0140 0.0043 0.0100 Z -0.0115 0.0021 -0.0001 -0.0058 -0.0002 -0.0106 AT. 43 O X -0.0029 -0.0090 0.0178 -0.0056 -0.0053 0.0085 Y 0.0075 0.0051 -0.0151 0.0140 0.0043 -0.0100 Z 0.0115 -0.0021 -0.0001 0.0058 0.0002 -0.0106 AT. 44 O X -0.0029 0.0090 -0.0178 -0.0056 0.0053 -0.0085 Y 0.0075 -0.0051 0.0151 0.0140 -0.0043 0.0100 Z -0.0115 -0.0021 -0.0001 -0.0058 0.0002 -0.0106 AT. 45 O X 0.0029 -0.0090 -0.0178 0.0056 0.0053 0.0085 Y 0.0075 -0.0051 -0.0151 0.0140 0.0043 0.0100 Z 0.0115 0.0021 -0.0001 0.0058 0.0002 0.0106 AT. 46 O X 0.0029 0.0090 0.0178 0.0056 -0.0053 -0.0085 Y 0.0075 0.0051 0.0151 0.0140 -0.0043 -0.0100 Z -0.0115 0.0021 -0.0001 -0.0058 0.0002 0.0106 AT. 47 O X 0.0019 0.0000 0.0000 0.0041 -0.0045 -0.0053 Y -0.0046 0.0000 0.0000 0.0006 0.0057 -0.0098 Z 0.0000 -0.0083 -0.0072 0.0000 0.0000 0.0000 AT. 48 O X 0.0019 0.0000 0.0000 0.0041 0.0045 0.0053 Y -0.0046 0.0000 0.0000 0.0006 -0.0057 0.0098 Z 0.0000 -0.0083 -0.0072 0.0000 0.0000 0.0000 AT. 49 O X -0.0019 0.0000 0.0000 -0.0041 0.0045 -0.0053 Y -0.0046 0.0000 0.0000 0.0006 0.0057 0.0098 Z 0.0000 0.0083 -0.0072 0.0000 0.0000 0.0000 AT. 50 O X -0.0019 0.0000 0.0000 -0.0041 -0.0045 0.0053 Y -0.0046 0.0000 0.0000 0.0006 -0.0057 -0.0098 Z 0.0000 0.0083 -0.0072 0.0000 0.0000 0.0000 AT. 51 O X 0.0104 0.0000 0.0000 -0.0004 -0.0077 0.0005 Y 0.0030 0.0000 0.0000 0.0009 -0.0009 0.0025 Z 0.0000 0.0027 -0.0015 0.0000 0.0000 0.0000 AT. 52 O X 0.0104 0.0000 0.0000 -0.0004 0.0077 -0.0005 Y 0.0030 0.0000 0.0000 0.0009 0.0009 -0.0025 Z 0.0000 0.0027 -0.0015 0.0000 0.0000 0.0000 AT. 53 O X -0.0104 0.0000 0.0000 0.0004 0.0077 0.0005 Y 0.0030 0.0000 0.0000 0.0009 -0.0009 -0.0025 Z 0.0000 -0.0027 -0.0015 0.0000 0.0000 0.0000 AT. 54 O X -0.0104 0.0000 0.0000 0.0004 -0.0077 -0.0005 Y 0.0030 0.0000 0.0000 0.0009 0.0009 0.0025 Z 0.0000 -0.0027 -0.0015 0.0000 0.0000 0.0000 AT. 55 O X 0.0071 0.0000 0.0000 0.0014 0.0023 0.0092 Y -0.0054 0.0000 0.0000 -0.0101 -0.0031 -0.0054 Z 0.0000 -0.0065 0.0086 0.0000 0.0000 0.0000 AT. 56 O X 0.0071 0.0000 0.0000 0.0014 -0.0023 -0.0092 Y -0.0054 0.0000 0.0000 -0.0101 0.0031 0.0054 Z 0.0000 -0.0065 0.0086 0.0000 0.0000 0.0000 AT. 57 O X -0.0071 0.0000 0.0000 -0.0014 -0.0023 0.0092 Y -0.0054 0.0000 0.0000 -0.0101 -0.0031 0.0054 Z 0.0000 0.0065 0.0086 0.0000 0.0000 0.0000 AT. 58 O X -0.0071 0.0000 0.0000 -0.0014 0.0023 -0.0092 Y -0.0054 0.0000 0.0000 -0.0101 0.0031 -0.0054 Z 0.0000 0.0065 0.0086 0.0000 0.0000 0.0000 FREQ(CM**-1) 607.30 615.26 632.01 633.23 666.36 668.01 AT. 1 FE X 0.0000 0.0000 -0.0001 -0.0023 0.0000 0.0000 Y -0.0005 -0.0008 0.0000 0.0000 0.0004 -0.0008 Z 0.0010 0.0010 0.0000 0.0000 0.0012 -0.0004 AT. 2 FE X 0.0000 0.0000 0.0001 0.0023 0.0000 0.0000 Y 0.0005 -0.0008 0.0000 0.0000 0.0004 -0.0008 Z 0.0010 -0.0010 0.0000 0.0000 -0.0012 0.0004 AT. 3 FE X 0.0000 0.0000 -0.0001 0.0023 0.0000 0.0000 Y -0.0005 0.0008 0.0000 0.0000 -0.0004 -0.0008 Z 0.0010 -0.0010 0.0000 0.0000 -0.0012 -0.0004 AT. 4 FE X 0.0000 0.0000 0.0001 -0.0023 0.0000 0.0000 Y 0.0005 0.0008 0.0000 0.0000 -0.0004 -0.0008 Z 0.0010 0.0010 0.0000 0.0000 0.0012 0.0004 AT. 5 AL X 0.0000 0.0059 0.0000 0.0000 0.0156 -0.0118 Y 0.0000 0.0001 0.0000 0.0000 0.0182 -0.0065 Z 0.0008 0.0000 0.0015 -0.0171 0.0000 0.0000 AT. 6 AL X 0.0000 -0.0059 0.0000 0.0000 -0.0156 0.0118 Y 0.0000 0.0001 0.0000 0.0000 0.0182 -0.0065 Z 0.0008 0.0000 -0.0015 0.0171 0.0000 0.0000 AT. 7 AL X 0.0000 -0.0059 0.0000 0.0000 -0.0156 -0.0118 Y 0.0000 -0.0001 0.0000 0.0000 -0.0182 -0.0065 Z 0.0008 0.0000 0.0015 0.0171 0.0000 0.0000 AT. 8 AL X 0.0000 0.0059 0.0000 0.0000 0.0156 0.0118 Y 0.0000 -0.0001 0.0000 0.0000 -0.0182 -0.0065 Z 0.0008 0.0000 -0.0015 -0.0171 0.0000 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 0.0121 0.0000 0.0143 Y 0.0000 0.0000 0.0000 0.0068 0.0000 0.0166 Z -0.0310 0.0303 -0.0117 0.0000 -0.0052 0.0000 AT. 10 AL X 0.0000 0.0000 0.0000 -0.0121 0.0000 0.0143 Y 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0166 Z -0.0310 -0.0303 -0.0117 0.0000 0.0052 0.0000 AT. 11 AL X 0.0000 0.0000 0.0000 0.0121 0.0000 -0.0143 Y 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0166 Z -0.0310 0.0303 0.0117 0.0000 -0.0052 0.0000 AT. 12 AL X 0.0000 0.0000 0.0000 -0.0121 0.0000 -0.0143 Y 0.0000 0.0000 0.0000 0.0068 0.0000 0.0166 Z -0.0310 -0.0303 0.0117 0.0000 0.0052 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 -0.0268 0.0000 0.0000 0.0043 -0.0080 Z 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0268 0.0000 0.0000 -0.0043 -0.0080 Z 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 0.0125 0.0000 0.0115 Y 0.0000 0.0000 0.0000 0.0149 0.0000 -0.0010 Z -0.0029 -0.0020 -0.0090 0.0000 -0.0185 0.0000 AT. 16 SI X 0.0000 0.0000 0.0000 -0.0125 0.0000 0.0115 Y 0.0000 0.0000 0.0000 -0.0149 0.0000 -0.0010 Z -0.0029 0.0020 -0.0090 0.0000 0.0185 0.0000 AT. 17 SI X 0.0000 0.0000 0.0000 0.0125 0.0000 -0.0115 Y 0.0000 0.0000 0.0000 -0.0149 0.0000 -0.0010 Z -0.0029 -0.0020 0.0090 0.0000 -0.0185 0.0000 AT. 18 SI X 0.0000 0.0000 0.0000 -0.0125 0.0000 -0.0115 Y 0.0000 0.0000 0.0000 0.0149 0.0000 -0.0010 Z -0.0029 0.0020 0.0090 0.0000 0.0185 0.0000 AT. 19 SI X 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0180 Y 0.0000 0.0000 0.0000 0.0019 0.0000 0.0027 Z 0.0024 0.0049 -0.0085 0.0000 0.0115 0.0000 AT. 20 SI X 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0180 Y 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0027 Z 0.0024 -0.0049 -0.0085 0.0000 -0.0115 0.0000 AT. 21 SI X 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0180 Y 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0027 Z 0.0024 0.0049 0.0085 0.0000 0.0115 0.0000 AT. 22 SI X 0.0000 0.0000 0.0000 0.0003 0.0000 0.0180 Y 0.0000 0.0000 0.0000 0.0019 0.0000 0.0027 Z 0.0024 -0.0049 0.0085 0.0000 -0.0115 0.0000 AT. 23 O X -0.0008 -0.0007 0.0031 -0.0052 -0.0027 0.0068 Y -0.0038 -0.0026 0.0211 -0.0005 -0.0172 0.0109 Z -0.0011 -0.0008 0.0028 -0.0051 -0.0011 0.0013 AT. 24 O X 0.0008 -0.0007 -0.0031 0.0052 -0.0027 0.0068 Y 0.0038 -0.0026 -0.0211 0.0005 -0.0172 0.0109 Z -0.0011 0.0008 0.0028 -0.0051 0.0011 -0.0013 AT. 25 O X 0.0008 0.0007 0.0031 -0.0052 0.0027 -0.0068 Y -0.0038 -0.0026 -0.0211 0.0005 -0.0172 0.0109 Z -0.0011 -0.0008 -0.0028 0.0051 -0.0011 0.0013 AT. 26 O X -0.0008 0.0007 -0.0031 0.0052 0.0027 -0.0068 Y 0.0038 -0.0026 0.0211 -0.0005 -0.0172 0.0109 Z -0.0011 0.0008 -0.0028 0.0051 0.0011 -0.0013 AT. 27 O X -0.0008 0.0007 0.0031 0.0052 0.0027 0.0068 Y -0.0038 0.0026 0.0211 0.0005 0.0172 0.0109 Z -0.0011 0.0008 0.0028 0.0051 0.0011 0.0013 AT. 28 O X 0.0008 0.0007 -0.0031 -0.0052 0.0027 0.0068 Y 0.0038 0.0026 -0.0211 -0.0005 0.0172 0.0109 Z -0.0011 -0.0008 0.0028 0.0051 -0.0011 -0.0013 AT. 29 O X 0.0008 -0.0007 0.0031 0.0052 -0.0027 -0.0068 Y -0.0038 0.0026 -0.0211 -0.0005 0.0172 0.0109 Z -0.0011 0.0008 -0.0028 -0.0051 0.0011 0.0013 AT. 30 O X -0.0008 -0.0007 -0.0031 -0.0052 -0.0027 -0.0068 Y 0.0038 0.0026 0.0211 0.0005 0.0172 0.0109 Z -0.0011 -0.0008 -0.0028 -0.0051 -0.0011 -0.0013 AT. 31 O X -0.0114 0.0077 0.0194 -0.0150 0.0000 0.0070 Y 0.0096 -0.0021 0.0013 0.0028 -0.0006 -0.0017 Z 0.0135 -0.0167 -0.0045 0.0045 0.0037 -0.0032 AT. 32 O X 0.0114 0.0077 -0.0194 0.0150 0.0000 0.0070 Y -0.0096 -0.0021 -0.0013 -0.0028 -0.0006 -0.0017 Z 0.0135 0.0167 -0.0045 0.0045 -0.0037 0.0032 AT. 33 O X 0.0114 -0.0077 0.0194 -0.0150 0.0000 -0.0070 Y 0.0096 -0.0021 -0.0013 -0.0028 -0.0006 -0.0017 Z 0.0135 -0.0167 0.0045 -0.0045 0.0037 -0.0032 AT. 34 O X -0.0114 -0.0077 -0.0194 0.0150 0.0000 -0.0070 Y -0.0096 -0.0021 0.0013 0.0028 -0.0006 -0.0017 Z 0.0135 0.0167 0.0045 -0.0045 -0.0037 0.0032 AT. 35 O X -0.0114 -0.0077 0.0194 0.0150 0.0000 0.0070 Y 0.0096 0.0021 0.0013 -0.0028 0.0006 -0.0017 Z 0.0135 0.0167 -0.0045 -0.0045 -0.0037 -0.0032 AT. 36 O X 0.0114 -0.0077 -0.0194 -0.0150 0.0000 0.0070 Y -0.0096 0.0021 -0.0013 0.0028 0.0006 -0.0017 Z 0.0135 -0.0167 -0.0045 -0.0045 0.0037 0.0032 AT. 37 O X 0.0114 0.0077 0.0194 0.0150 0.0000 -0.0070 Y 0.0096 0.0021 -0.0013 0.0028 0.0006 -0.0017 Z 0.0135 0.0167 0.0045 0.0045 -0.0037 -0.0032 AT. 38 O X -0.0114 0.0077 -0.0194 -0.0150 0.0000 -0.0070 Y -0.0096 0.0021 0.0013 -0.0028 0.0006 -0.0017 Z 0.0135 -0.0167 0.0045 0.0045 0.0037 0.0032 AT. 39 O X 0.0051 -0.0026 0.0151 0.0043 -0.0105 0.0044 Y -0.0022 0.0043 -0.0099 -0.0135 0.0044 -0.0054 Z -0.0004 -0.0006 0.0024 -0.0095 -0.0014 0.0059 AT. 40 O X -0.0051 -0.0026 -0.0151 -0.0043 -0.0105 0.0044 Y 0.0022 0.0043 0.0099 0.0135 0.0044 -0.0054 Z -0.0004 0.0006 0.0024 -0.0095 0.0014 -0.0059 AT. 41 O X -0.0051 0.0026 0.0151 0.0043 0.0105 -0.0044 Y -0.0022 0.0043 0.0099 0.0135 0.0044 -0.0054 Z -0.0004 -0.0006 -0.0024 0.0095 -0.0014 0.0059 AT. 42 O X 0.0051 0.0026 -0.0151 -0.0043 0.0105 -0.0044 Y 0.0022 0.0043 -0.0099 -0.0135 0.0044 -0.0054 Z -0.0004 0.0006 -0.0024 0.0095 0.0014 -0.0059 AT. 43 O X 0.0051 0.0026 0.0151 -0.0043 0.0105 0.0044 Y -0.0022 -0.0043 -0.0099 0.0135 -0.0044 -0.0054 Z -0.0004 0.0006 0.0024 0.0095 0.0014 0.0059 AT. 44 O X -0.0051 0.0026 -0.0151 0.0043 0.0105 0.0044 Y 0.0022 -0.0043 0.0099 -0.0135 -0.0044 -0.0054 Z -0.0004 -0.0006 0.0024 0.0095 -0.0014 -0.0059 AT. 45 O X -0.0051 -0.0026 0.0151 -0.0043 -0.0105 -0.0044 Y -0.0022 -0.0043 0.0099 -0.0135 -0.0044 -0.0054 Z -0.0004 0.0006 -0.0024 -0.0095 0.0014 0.0059 AT. 46 O X 0.0051 -0.0026 -0.0151 0.0043 -0.0105 -0.0044 Y 0.0022 -0.0043 -0.0099 0.0135 -0.0044 -0.0054 Z -0.0004 -0.0006 -0.0024 -0.0095 -0.0014 -0.0059 AT. 47 O X 0.0000 0.0000 0.0000 -0.0038 0.0000 -0.0071 Y 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0103 Z -0.0010 0.0023 0.0061 0.0000 -0.0057 0.0000 AT. 48 O X 0.0000 0.0000 0.0000 0.0038 0.0000 -0.0071 Y 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0103 Z -0.0010 -0.0023 0.0061 0.0000 0.0057 0.0000 AT. 49 O X 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0071 Y 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0103 Z -0.0010 0.0023 -0.0061 0.0000 -0.0057 0.0000 AT. 50 O X 0.0000 0.0000 0.0000 0.0038 0.0000 0.0071 Y 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0103 Z -0.0010 -0.0023 -0.0061 0.0000 0.0057 0.0000 AT. 51 O X 0.0000 0.0000 0.0000 -0.0054 0.0000 0.0035 Y 0.0000 0.0000 0.0000 -0.0087 0.0000 -0.0063 Z 0.0032 -0.0028 0.0035 0.0000 0.0042 0.0000 AT. 52 O X 0.0000 0.0000 0.0000 0.0054 0.0000 0.0035 Y 0.0000 0.0000 0.0000 0.0087 0.0000 -0.0063 Z 0.0032 0.0028 0.0035 0.0000 -0.0042 0.0000 AT. 53 O X 0.0000 0.0000 0.0000 -0.0054 0.0000 -0.0035 Y 0.0000 0.0000 0.0000 0.0087 0.0000 -0.0063 Z 0.0032 -0.0028 -0.0035 0.0000 0.0042 0.0000 AT. 54 O X 0.0000 0.0000 0.0000 0.0054 0.0000 -0.0035 Y 0.0000 0.0000 0.0000 -0.0087 0.0000 -0.0063 Z 0.0032 0.0028 -0.0035 0.0000 -0.0042 0.0000 AT. 55 O X 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0001 Y 0.0000 0.0000 0.0000 0.0121 0.0000 -0.0013 Z 0.0014 0.0008 0.0064 0.0000 0.0028 0.0000 AT. 56 O X 0.0000 0.0000 0.0000 0.0027 0.0000 0.0001 Y 0.0000 0.0000 0.0000 -0.0121 0.0000 -0.0013 Z 0.0014 -0.0008 0.0064 0.0000 -0.0028 0.0000 AT. 57 O X 0.0000 0.0000 0.0000 -0.0027 0.0000 -0.0001 Y 0.0000 0.0000 0.0000 -0.0121 0.0000 -0.0013 Z 0.0014 0.0008 -0.0064 0.0000 0.0028 0.0000 AT. 58 O X 0.0000 0.0000 0.0000 0.0027 0.0000 -0.0001 Y 0.0000 0.0000 0.0000 0.0121 0.0000 -0.0013 Z 0.0014 -0.0008 -0.0064 0.0000 -0.0028 0.0000 FREQ(CM**-1) 675.04 683.99 693.38 700.00 701.93 704.81 AT. 1 FE X -0.0013 0.0006 0.0002 0.0000 0.0008 0.0000 Y 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0006 Z 0.0000 0.0000 0.0000 0.0008 0.0000 -0.0015 AT. 2 FE X 0.0013 0.0006 0.0002 0.0000 -0.0008 0.0000 Y 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0006 Z 0.0000 0.0000 0.0000 0.0008 0.0000 -0.0015 AT. 3 FE X 0.0013 -0.0006 0.0002 0.0000 0.0008 0.0000 Y 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0006 Z 0.0000 0.0000 0.0000 -0.0008 0.0000 -0.0015 AT. 4 FE X -0.0013 -0.0006 0.0002 0.0000 -0.0008 0.0000 Y 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 Z 0.0000 0.0000 0.0000 -0.0008 0.0000 -0.0015 AT. 5 AL X 0.0000 0.0221 0.0150 0.0000 0.0000 0.0000 Y 0.0000 0.0077 0.0013 0.0000 0.0000 0.0000 Z -0.0057 0.0000 0.0000 0.0062 0.0244 -0.0248 AT. 6 AL X 0.0000 0.0221 0.0150 0.0000 0.0000 0.0000 Y 0.0000 -0.0077 -0.0013 0.0000 0.0000 0.0000 Z 0.0057 0.0000 0.0000 0.0062 -0.0244 -0.0248 AT. 7 AL X 0.0000 -0.0221 0.0150 0.0000 0.0000 0.0000 Y 0.0000 -0.0077 0.0013 0.0000 0.0000 0.0000 Z 0.0057 0.0000 0.0000 -0.0062 0.0244 -0.0248 AT. 8 AL X 0.0000 -0.0221 0.0150 0.0000 0.0000 0.0000 Y 0.0000 0.0077 -0.0013 0.0000 0.0000 0.0000 Z -0.0057 0.0000 0.0000 -0.0062 -0.0244 -0.0248 AT. 9 AL X -0.0018 0.0000 0.0191 -0.0242 0.0000 0.0000 Y -0.0144 0.0000 -0.0022 -0.0068 0.0000 0.0000 Z 0.0000 0.0041 0.0000 0.0000 0.0015 0.0001 AT. 10 AL X 0.0018 0.0000 0.0191 0.0242 0.0000 0.0000 Y 0.0144 0.0000 -0.0022 0.0068 0.0000 0.0000 Z 0.0000 -0.0041 0.0000 0.0000 0.0015 0.0001 AT. 11 AL X -0.0018 0.0000 0.0191 0.0242 0.0000 0.0000 Y 0.0144 0.0000 0.0022 -0.0068 0.0000 0.0000 Z 0.0000 -0.0041 0.0000 0.0000 -0.0015 0.0001 AT. 12 AL X 0.0018 0.0000 0.0191 -0.0242 0.0000 0.0000 Y -0.0144 0.0000 0.0022 0.0068 0.0000 0.0000 Z 0.0000 0.0041 0.0000 0.0000 -0.0015 0.0001 AT. 13 SI X 0.0000 0.0091 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 AT. 14 SI X 0.0000 -0.0091 0.0000 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 AT. 15 SI X -0.0117 0.0000 -0.0124 0.0042 0.0000 0.0000 Y 0.0046 0.0000 0.0036 -0.0003 0.0000 0.0000 Z 0.0000 -0.0118 0.0000 0.0000 -0.0148 0.0157 AT. 16 SI X 0.0117 0.0000 -0.0124 -0.0042 0.0000 0.0000 Y -0.0046 0.0000 0.0036 0.0003 0.0000 0.0000 Z 0.0000 0.0118 0.0000 0.0000 -0.0148 0.0157 AT. 17 SI X -0.0117 0.0000 -0.0124 -0.0042 0.0000 0.0000 Y -0.0046 0.0000 -0.0036 -0.0003 0.0000 0.0000 Z 0.0000 0.0118 0.0000 0.0000 0.0148 0.0157 AT. 18 SI X 0.0117 0.0000 -0.0124 0.0042 0.0000 0.0000 Y 0.0046 0.0000 -0.0036 0.0003 0.0000 0.0000 Z 0.0000 -0.0118 0.0000 0.0000 0.0148 0.0157 AT. 19 SI X -0.0084 0.0000 -0.0141 -0.0213 0.0000 0.0000 Y 0.0130 0.0000 0.0121 -0.0051 0.0000 0.0000 Z 0.0000 -0.0177 0.0000 0.0000 0.0164 0.0164 AT. 20 SI X 0.0084 0.0000 -0.0141 0.0213 0.0000 0.0000 Y -0.0130 0.0000 0.0121 0.0051 0.0000 0.0000 Z 0.0000 0.0177 0.0000 0.0000 0.0164 0.0164 AT. 21 SI X -0.0084 0.0000 -0.0141 0.0213 0.0000 0.0000 Y -0.0130 0.0000 -0.0121 -0.0051 0.0000 0.0000 Z 0.0000 0.0177 0.0000 0.0000 -0.0164 0.0164 AT. 22 SI X 0.0084 0.0000 -0.0141 -0.0213 0.0000 0.0000 Y 0.0130 0.0000 -0.0121 0.0051 0.0000 0.0000 Z 0.0000 -0.0177 0.0000 0.0000 -0.0164 0.0164 AT. 23 O X 0.0028 -0.0029 0.0022 -0.0028 0.0027 0.0045 Y 0.0140 0.0115 0.0083 0.0031 0.0134 0.0113 Z 0.0082 0.0010 0.0064 0.0030 -0.0001 0.0000 AT. 24 O X -0.0028 -0.0029 0.0022 0.0028 -0.0027 -0.0045 Y -0.0140 0.0115 0.0083 -0.0031 -0.0134 -0.0113 Z 0.0082 -0.0010 -0.0064 0.0030 -0.0001 0.0000 AT. 25 O X 0.0028 -0.0029 0.0022 0.0028 0.0027 -0.0045 Y -0.0140 -0.0115 -0.0083 0.0031 -0.0134 0.0113 Z -0.0082 -0.0010 -0.0064 0.0030 0.0001 0.0000 AT. 26 O X -0.0028 -0.0029 0.0022 -0.0028 -0.0027 0.0045 Y 0.0140 -0.0115 -0.0083 -0.0031 0.0134 -0.0113 Z -0.0082 0.0010 0.0064 0.0030 0.0001 0.0000 AT. 27 O X -0.0028 0.0029 0.0022 0.0028 0.0027 0.0045 Y -0.0140 -0.0115 0.0083 -0.0031 0.0134 0.0113 Z -0.0082 -0.0010 0.0064 -0.0030 -0.0001 0.0000 AT. 28 O X 0.0028 0.0029 0.0022 -0.0028 -0.0027 -0.0045 Y 0.0140 -0.0115 0.0083 0.0031 -0.0134 -0.0113 Z -0.0082 0.0010 -0.0064 -0.0030 -0.0001 0.0000 AT. 29 O X -0.0028 0.0029 0.0022 -0.0028 0.0027 -0.0045 Y 0.0140 0.0115 -0.0083 -0.0031 -0.0134 0.0113 Z 0.0082 0.0010 -0.0064 -0.0030 0.0001 0.0000 AT. 30 O X 0.0028 0.0029 0.0022 0.0028 -0.0027 0.0045 Y -0.0140 0.0115 -0.0083 0.0031 0.0134 -0.0113 Z 0.0082 -0.0010 0.0064 -0.0030 0.0001 0.0000 AT. 31 O X 0.0057 -0.0037 -0.0016 -0.0080 -0.0023 -0.0009 Y 0.0009 0.0034 0.0008 0.0002 -0.0013 -0.0012 Z 0.0064 0.0036 0.0011 0.0038 0.0001 0.0007 AT. 32 O X -0.0057 -0.0037 -0.0016 0.0080 0.0023 0.0009 Y -0.0009 0.0034 0.0008 -0.0002 0.0013 0.0012 Z 0.0064 -0.0036 -0.0011 0.0038 0.0001 0.0007 AT. 33 O X 0.0057 -0.0037 -0.0016 0.0080 -0.0023 0.0009 Y -0.0009 -0.0034 -0.0008 0.0002 0.0013 -0.0012 Z -0.0064 -0.0036 -0.0011 0.0038 -0.0001 0.0007 AT. 34 O X -0.0057 -0.0037 -0.0016 -0.0080 0.0023 -0.0009 Y 0.0009 -0.0034 -0.0008 -0.0002 -0.0013 0.0012 Z -0.0064 0.0036 0.0011 0.0038 -0.0001 0.0007 AT. 35 O X -0.0057 0.0037 -0.0016 0.0080 -0.0023 -0.0009 Y -0.0009 -0.0034 0.0008 -0.0002 -0.0013 -0.0012 Z -0.0064 -0.0036 0.0011 -0.0038 0.0001 0.0007 AT. 36 O X 0.0057 0.0037 -0.0016 -0.0080 0.0023 0.0009 Y 0.0009 -0.0034 0.0008 0.0002 0.0013 0.0012 Z -0.0064 0.0036 -0.0011 -0.0038 0.0001 0.0007 AT. 37 O X -0.0057 0.0037 -0.0016 -0.0080 -0.0023 0.0009 Y 0.0009 0.0034 -0.0008 -0.0002 0.0013 -0.0012 Z 0.0064 0.0036 -0.0011 -0.0038 -0.0001 0.0007 AT. 38 O X 0.0057 0.0037 -0.0016 0.0080 0.0023 -0.0009 Y -0.0009 0.0034 -0.0008 0.0002 -0.0013 0.0012 Z 0.0064 -0.0036 0.0011 -0.0038 -0.0001 0.0007 AT. 39 O X 0.0090 -0.0135 -0.0079 0.0041 -0.0106 0.0103 Y -0.0159 0.0065 0.0117 -0.0042 0.0092 -0.0086 Z 0.0059 0.0001 -0.0047 -0.0096 0.0006 0.0007 AT. 40 O X -0.0090 -0.0135 -0.0079 -0.0041 0.0106 -0.0103 Y 0.0159 0.0065 0.0117 0.0042 -0.0092 0.0086 Z 0.0059 -0.0001 0.0047 -0.0096 0.0006 0.0007 AT. 41 O X 0.0090 -0.0135 -0.0079 -0.0041 -0.0106 -0.0103 Y 0.0159 -0.0065 -0.0117 -0.0042 -0.0092 -0.0086 Z -0.0059 -0.0001 0.0047 -0.0096 -0.0006 0.0007 AT. 42 O X -0.0090 -0.0135 -0.0079 0.0041 0.0106 0.0103 Y -0.0159 -0.0065 -0.0117 0.0042 0.0092 0.0086 Z -0.0059 0.0001 -0.0047 -0.0096 -0.0006 0.0007 AT. 43 O X -0.0090 0.0135 -0.0079 -0.0041 -0.0106 0.0103 Y 0.0159 -0.0065 0.0117 0.0042 0.0092 -0.0086 Z -0.0059 -0.0001 -0.0047 0.0096 0.0006 0.0007 AT. 44 O X 0.0090 0.0135 -0.0079 0.0041 0.0106 -0.0103 Y -0.0159 -0.0065 0.0117 -0.0042 -0.0092 0.0086 Z -0.0059 0.0001 0.0047 0.0096 0.0006 0.0007 AT. 45 O X -0.0090 0.0135 -0.0079 0.0041 -0.0106 -0.0103 Y -0.0159 0.0065 -0.0117 0.0042 -0.0092 -0.0086 Z 0.0059 0.0001 0.0047 0.0096 -0.0006 0.0007 AT. 46 O X 0.0090 0.0135 -0.0079 -0.0041 0.0106 0.0103 Y 0.0159 0.0065 -0.0117 -0.0042 0.0092 0.0086 Z 0.0059 -0.0001 -0.0047 0.0096 -0.0006 0.0007 AT. 47 O X -0.0006 0.0000 -0.0028 -0.0084 0.0000 0.0000 Y -0.0136 0.0000 -0.0087 -0.0078 0.0000 0.0000 Z 0.0000 0.0057 0.0000 0.0000 -0.0051 -0.0050 AT. 48 O X 0.0006 0.0000 -0.0028 0.0084 0.0000 0.0000 Y 0.0136 0.0000 -0.0087 0.0078 0.0000 0.0000 Z 0.0000 -0.0057 0.0000 0.0000 -0.0051 -0.0050 AT. 49 O X -0.0006 0.0000 -0.0028 0.0084 0.0000 0.0000 Y 0.0136 0.0000 0.0087 -0.0078 0.0000 0.0000 Z 0.0000 -0.0057 0.0000 0.0000 0.0051 -0.0050 AT. 50 O X 0.0006 0.0000 -0.0028 -0.0084 0.0000 0.0000 Y -0.0136 0.0000 0.0087 0.0078 0.0000 0.0000 Z 0.0000 0.0057 0.0000 0.0000 0.0051 -0.0050 AT. 51 O X -0.0009 0.0000 -0.0003 -0.0010 0.0000 0.0000 Y 0.0043 0.0000 0.0023 0.0043 0.0000 0.0000 Z 0.0000 0.0044 0.0000 0.0000 0.0016 -0.0018 AT. 52 O X 0.0009 0.0000 -0.0003 0.0010 0.0000 0.0000 Y -0.0043 0.0000 0.0023 -0.0043 0.0000 0.0000 Z 0.0000 -0.0044 0.0000 0.0000 0.0016 -0.0018 AT. 53 O X -0.0009 0.0000 -0.0003 0.0010 0.0000 0.0000 Y -0.0043 0.0000 -0.0023 0.0043 0.0000 0.0000 Z 0.0000 -0.0044 0.0000 0.0000 -0.0016 -0.0018 AT. 54 O X 0.0009 0.0000 -0.0003 -0.0010 0.0000 0.0000 Y 0.0043 0.0000 -0.0023 -0.0043 0.0000 0.0000 Z 0.0000 0.0044 0.0000 0.0000 -0.0016 -0.0018 AT. 55 O X 0.0067 0.0000 0.0066 0.0037 0.0000 0.0000 Y 0.0008 0.0000 -0.0004 -0.0075 0.0000 0.0000 Z 0.0000 0.0083 0.0000 0.0000 0.0027 -0.0059 AT. 56 O X -0.0067 0.0000 0.0066 -0.0037 0.0000 0.0000 Y -0.0008 0.0000 -0.0004 0.0075 0.0000 0.0000 Z 0.0000 -0.0083 0.0000 0.0000 0.0027 -0.0059 AT. 57 O X 0.0067 0.0000 0.0066 -0.0037 0.0000 0.0000 Y -0.0008 0.0000 0.0004 -0.0075 0.0000 0.0000 Z 0.0000 -0.0083 0.0000 0.0000 -0.0027 -0.0059 AT. 58 O X -0.0067 0.0000 0.0066 0.0037 0.0000 0.0000 Y 0.0008 0.0000 0.0004 0.0075 0.0000 0.0000 Z 0.0000 0.0083 0.0000 0.0000 -0.0027 -0.0059 FREQ(CM**-1) 708.42 714.87 732.63 743.93 744.18 751.15 AT. 1 FE X 0.0007 0.0003 0.0000 0.0000 0.0000 0.0021 Y 0.0000 0.0000 0.0010 0.0020 0.0000 0.0000 Z 0.0000 0.0000 0.0012 0.0002 0.0000 0.0000 AT. 2 FE X 0.0007 -0.0003 0.0000 0.0000 0.0000 0.0021 Y 0.0000 0.0000 -0.0010 0.0020 0.0000 0.0000 Z 0.0000 0.0000 0.0012 -0.0002 0.0000 0.0000 AT. 3 FE X 0.0007 -0.0003 0.0000 0.0000 0.0000 -0.0021 Y 0.0000 0.0000 -0.0010 -0.0020 0.0000 0.0000 Z 0.0000 0.0000 -0.0012 -0.0002 0.0000 0.0000 AT. 4 FE X 0.0007 0.0003 0.0000 0.0000 0.0000 -0.0021 Y 0.0000 0.0000 0.0010 -0.0020 0.0000 0.0000 Z 0.0000 0.0000 -0.0012 0.0002 0.0000 0.0000 AT. 5 AL X -0.0013 0.0000 0.0000 0.0184 0.0000 -0.0032 Y 0.0153 0.0000 0.0000 -0.0200 0.0000 0.0179 Z 0.0000 -0.0130 0.0108 0.0000 0.0069 0.0000 AT. 6 AL X -0.0013 0.0000 0.0000 -0.0184 0.0000 -0.0032 Y -0.0153 0.0000 0.0000 -0.0200 0.0000 -0.0179 Z 0.0000 0.0130 0.0108 0.0000 -0.0069 0.0000 AT. 7 AL X -0.0013 0.0000 0.0000 -0.0184 0.0000 0.0032 Y 0.0153 0.0000 0.0000 0.0200 0.0000 -0.0179 Z 0.0000 0.0130 -0.0108 0.0000 -0.0069 0.0000 AT. 8 AL X -0.0013 0.0000 0.0000 0.0184 0.0000 0.0032 Y -0.0153 0.0000 0.0000 0.0200 0.0000 0.0179 Z 0.0000 -0.0130 -0.0108 0.0000 0.0069 0.0000 AT. 9 AL X -0.0124 -0.0196 0.0075 0.0000 0.0094 0.0000 Y 0.0020 -0.0052 -0.0153 0.0000 -0.0077 0.0000 Z 0.0000 0.0000 0.0000 -0.0038 0.0000 -0.0124 AT. 10 AL X -0.0124 0.0196 -0.0075 0.0000 -0.0094 0.0000 Y 0.0020 0.0052 0.0153 0.0000 0.0077 0.0000 Z 0.0000 0.0000 0.0000 0.0038 0.0000 0.0124 AT. 11 AL X -0.0124 -0.0196 -0.0075 0.0000 0.0094 0.0000 Y -0.0020 0.0052 -0.0153 0.0000 0.0077 0.0000 Z 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0124 AT. 12 AL X -0.0124 0.0196 0.0075 0.0000 -0.0094 0.0000 Y -0.0020 -0.0052 0.0153 0.0000 -0.0077 0.0000 Z 0.0000 0.0000 0.0000 0.0038 0.0000 -0.0124 AT. 13 SI X 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0221 Y 0.0000 0.0000 0.0000 0.0012 0.0000 0.0000 Z 0.0000 0.0000 0.0077 0.0000 0.0000 0.0000 AT. 14 SI X 0.0058 0.0000 0.0000 0.0000 0.0000 0.0221 Y 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 Z 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0000 AT. 15 SI X -0.0094 0.0122 -0.0186 0.0000 -0.0079 0.0000 Y -0.0180 0.0080 0.0095 0.0000 0.0192 0.0000 Z 0.0000 0.0000 0.0000 0.0080 0.0000 -0.0104 AT. 16 SI X -0.0094 -0.0122 0.0186 0.0000 0.0079 0.0000 Y -0.0180 -0.0080 -0.0095 0.0000 -0.0192 0.0000 Z 0.0000 0.0000 0.0000 -0.0080 0.0000 0.0104 AT. 17 SI X -0.0094 0.0122 0.0186 0.0000 -0.0079 0.0000 Y 0.0180 -0.0080 0.0095 0.0000 -0.0192 0.0000 Z 0.0000 0.0000 0.0000 0.0080 0.0000 0.0104 AT. 18 SI X -0.0094 -0.0122 -0.0186 0.0000 0.0079 0.0000 Y 0.0180 0.0080 -0.0095 0.0000 0.0192 0.0000 Z 0.0000 0.0000 0.0000 -0.0080 0.0000 -0.0104 AT. 19 SI X 0.0130 -0.0186 -0.0036 0.0000 0.0012 0.0000 Y 0.0177 -0.0103 0.0031 0.0000 -0.0156 0.0000 Z 0.0000 0.0000 0.0000 0.0149 0.0000 0.0031 AT. 20 SI X 0.0130 0.0186 0.0036 0.0000 -0.0012 0.0000 Y 0.0177 0.0103 -0.0031 0.0000 0.0156 0.0000 Z 0.0000 0.0000 0.0000 -0.0149 0.0000 -0.0031 AT. 21 SI X 0.0130 -0.0186 0.0036 0.0000 0.0012 0.0000 Y -0.0177 0.0103 0.0031 0.0000 0.0156 0.0000 Z 0.0000 0.0000 0.0000 0.0149 0.0000 -0.0031 AT. 22 SI X 0.0130 0.0186 -0.0036 0.0000 -0.0012 0.0000 Y -0.0177 -0.0103 -0.0031 0.0000 -0.0156 0.0000 Z 0.0000 0.0000 0.0000 -0.0149 0.0000 0.0031 AT. 23 O X 0.0051 -0.0020 -0.0102 0.0054 0.0085 0.0016 Y 0.0091 -0.0039 -0.0165 0.0088 0.0143 0.0125 Z 0.0030 -0.0053 -0.0009 -0.0009 -0.0058 -0.0001 AT. 24 O X 0.0051 0.0020 0.0102 0.0054 -0.0085 0.0016 Y 0.0091 0.0039 0.0165 0.0088 -0.0143 0.0125 Z -0.0030 -0.0053 -0.0009 0.0009 -0.0058 0.0001 AT. 25 O X 0.0051 -0.0020 0.0102 -0.0054 0.0085 0.0016 Y -0.0091 0.0039 -0.0165 0.0088 -0.0143 -0.0125 Z -0.0030 0.0053 -0.0009 -0.0009 0.0058 0.0001 AT. 26 O X 0.0051 0.0020 -0.0102 -0.0054 -0.0085 0.0016 Y -0.0091 -0.0039 0.0165 0.0088 0.0143 -0.0125 Z 0.0030 0.0053 -0.0009 0.0009 0.0058 -0.0001 AT. 27 O X 0.0051 0.0020 0.0102 -0.0054 -0.0085 -0.0016 Y 0.0091 0.0039 0.0165 -0.0088 -0.0143 -0.0125 Z 0.0030 0.0053 0.0009 0.0009 0.0058 0.0001 AT. 28 O X 0.0051 -0.0020 -0.0102 -0.0054 0.0085 -0.0016 Y 0.0091 -0.0039 -0.0165 -0.0088 0.0143 -0.0125 Z -0.0030 0.0053 0.0009 -0.0009 0.0058 -0.0001 AT. 29 O X 0.0051 0.0020 -0.0102 0.0054 -0.0085 -0.0016 Y -0.0091 -0.0039 0.0165 -0.0088 0.0143 0.0125 Z -0.0030 -0.0053 0.0009 0.0009 -0.0058 -0.0001 AT. 30 O X 0.0051 -0.0020 0.0102 0.0054 0.0085 -0.0016 Y -0.0091 0.0039 -0.0165 -0.0088 -0.0143 0.0125 Z 0.0030 -0.0053 0.0009 -0.0009 -0.0058 0.0001 AT. 31 O X -0.0030 0.0076 0.0010 0.0000 -0.0006 0.0102 Y 0.0028 -0.0015 0.0043 0.0003 -0.0006 -0.0087 Z 0.0035 -0.0032 -0.0006 0.0038 0.0000 -0.0121 AT. 32 O X -0.0030 -0.0076 -0.0010 0.0000 0.0006 0.0102 Y 0.0028 0.0015 -0.0043 0.0003 0.0006 -0.0087 Z -0.0035 -0.0032 -0.0006 -0.0038 0.0000 0.0121 AT. 33 O X -0.0030 0.0076 -0.0010 0.0000 -0.0006 0.0102 Y -0.0028 0.0015 0.0043 0.0003 0.0006 0.0087 Z -0.0035 0.0032 -0.0006 0.0038 0.0000 0.0121 AT. 34 O X -0.0030 -0.0076 0.0010 0.0000 0.0006 0.0102 Y -0.0028 -0.0015 -0.0043 0.0003 -0.0006 0.0087 Z 0.0035 0.0032 -0.0006 -0.0038 0.0000 -0.0121 AT. 35 O X -0.0030 -0.0076 -0.0010 0.0000 0.0006 -0.0102 Y 0.0028 0.0015 -0.0043 -0.0003 0.0006 0.0087 Z 0.0035 0.0032 0.0006 -0.0038 0.0000 0.0121 AT. 36 O X -0.0030 0.0076 0.0010 0.0000 -0.0006 -0.0102 Y 0.0028 -0.0015 0.0043 -0.0003 -0.0006 0.0087 Z -0.0035 0.0032 0.0006 0.0038 0.0000 -0.0121 AT. 37 O X -0.0030 -0.0076 0.0010 0.0000 0.0006 -0.0102 Y -0.0028 -0.0015 -0.0043 -0.0003 -0.0006 -0.0087 Z -0.0035 -0.0032 0.0006 -0.0038 0.0000 -0.0121 AT. 38 O X -0.0030 0.0076 -0.0010 0.0000 -0.0006 -0.0102 Y -0.0028 0.0015 0.0043 -0.0003 0.0006 -0.0087 Z 0.0035 -0.0032 0.0006 0.0038 0.0000 0.0121 AT. 39 O X -0.0026 -0.0029 0.0006 -0.0113 -0.0077 0.0007 Y 0.0008 0.0032 0.0032 0.0103 0.0070 -0.0048 Z -0.0005 0.0048 -0.0005 0.0014 -0.0029 -0.0007 AT. 40 O X -0.0026 0.0029 -0.0006 -0.0113 0.0077 0.0007 Y 0.0008 -0.0032 -0.0032 0.0103 -0.0070 -0.0048 Z 0.0005 0.0048 -0.0005 -0.0014 -0.0029 0.0007 AT. 41 O X -0.0026 -0.0029 -0.0006 0.0113 -0.0077 0.0007 Y -0.0008 -0.0032 0.0032 0.0103 -0.0070 0.0048 Z 0.0005 -0.0048 -0.0005 0.0014 0.0029 0.0007 AT. 42 O X -0.0026 0.0029 0.0006 0.0113 0.0077 0.0007 Y -0.0008 0.0032 -0.0032 0.0103 0.0070 0.0048 Z -0.0005 -0.0048 -0.0005 -0.0014 0.0029 -0.0007 AT. 43 O X -0.0026 0.0029 -0.0006 0.0113 0.0077 -0.0007 Y 0.0008 -0.0032 -0.0032 -0.0103 -0.0070 0.0048 Z -0.0005 -0.0048 0.0005 -0.0014 0.0029 0.0007 AT. 44 O X -0.0026 -0.0029 0.0006 0.0113 -0.0077 -0.0007 Y 0.0008 0.0032 0.0032 -0.0103 0.0070 0.0048 Z 0.0005 -0.0048 0.0005 0.0014 0.0029 -0.0007 AT. 45 O X -0.0026 0.0029 0.0006 -0.0113 0.0077 -0.0007 Y -0.0008 0.0032 -0.0032 -0.0103 0.0070 -0.0048 Z 0.0005 0.0048 0.0005 -0.0014 -0.0029 -0.0007 AT. 46 O X -0.0026 -0.0029 -0.0006 -0.0113 -0.0077 -0.0007 Y -0.0008 -0.0032 0.0032 -0.0103 -0.0070 -0.0048 Z -0.0005 0.0048 0.0005 0.0014 -0.0029 0.0007 AT. 47 O X 0.0083 -0.0110 -0.0047 0.0000 -0.0047 0.0000 Y 0.0020 -0.0049 -0.0057 0.0000 0.0032 0.0000 Z 0.0000 0.0000 0.0000 -0.0050 0.0000 0.0002 AT. 48 O X 0.0083 0.0110 0.0047 0.0000 0.0047 0.0000 Y 0.0020 0.0049 0.0057 0.0000 -0.0032 0.0000 Z 0.0000 0.0000 0.0000 0.0050 0.0000 -0.0002 AT. 49 O X 0.0083 -0.0110 0.0047 0.0000 -0.0047 0.0000 Y -0.0020 0.0049 -0.0057 0.0000 -0.0032 0.0000 Z 0.0000 0.0000 0.0000 -0.0050 0.0000 -0.0002 AT. 50 O X 0.0083 0.0110 -0.0047 0.0000 0.0047 0.0000 Y -0.0020 -0.0049 0.0057 0.0000 0.0032 0.0000 Z 0.0000 0.0000 0.0000 0.0050 0.0000 0.0002 AT. 51 O X 0.0023 -0.0037 -0.0054 0.0000 -0.0090 0.0000 Y 0.0020 0.0010 0.0061 0.0000 0.0047 0.0000 Z 0.0000 0.0000 0.0000 0.0014 0.0000 0.0023 AT. 52 O X 0.0023 0.0037 0.0054 0.0000 0.0090 0.0000 Y 0.0020 -0.0010 -0.0061 0.0000 -0.0047 0.0000 Z 0.0000 0.0000 0.0000 -0.0014 0.0000 -0.0023 AT. 53 O X 0.0023 -0.0037 0.0054 0.0000 -0.0090 0.0000 Y -0.0020 -0.0010 0.0061 0.0000 -0.0047 0.0000 Z 0.0000 0.0000 0.0000 0.0014 0.0000 -0.0023 AT. 54 O X 0.0023 0.0037 -0.0054 0.0000 0.0090 0.0000 Y -0.0020 0.0010 -0.0061 0.0000 0.0047 0.0000 Z 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0023 AT. 55 O X -0.0005 0.0029 0.0087 0.0000 0.0043 0.0000 Y -0.0029 -0.0015 0.0023 0.0000 0.0027 0.0000 Z 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0046 AT. 56 O X -0.0005 -0.0029 -0.0087 0.0000 -0.0043 0.0000 Y -0.0029 0.0015 -0.0023 0.0000 -0.0027 0.0000 Z 0.0000 0.0000 0.0000 0.0026 0.0000 -0.0046 AT. 57 O X -0.0005 0.0029 -0.0087 0.0000 0.0043 0.0000 Y 0.0029 0.0015 0.0023 0.0000 -0.0027 0.0000 Z 0.0000 0.0000 0.0000 -0.0026 0.0000 -0.0046 AT. 58 O X -0.0005 -0.0029 0.0087 0.0000 -0.0043 0.0000 Y 0.0029 -0.0015 -0.0023 0.0000 0.0027 0.0000 Z 0.0000 0.0000 0.0000 0.0026 0.0000 0.0046 FREQ(CM**-1) 755.45 756.31 764.09 768.55 812.21 853.77 AT. 1 FE X 0.0000 0.0000 0.0015 0.0000 0.0001 -0.0001 Y -0.0005 0.0005 0.0000 -0.0013 0.0000 0.0000 Z 0.0004 -0.0012 0.0000 -0.0003 0.0000 0.0000 AT. 2 FE X 0.0000 0.0000 0.0015 0.0000 0.0001 -0.0001 Y -0.0005 -0.0005 0.0000 -0.0013 0.0000 0.0000 Z -0.0004 -0.0012 0.0000 0.0003 0.0000 0.0000 AT. 3 FE X 0.0000 0.0000 0.0015 0.0000 -0.0001 -0.0001 Y -0.0005 -0.0005 0.0000 -0.0013 0.0000 0.0000 Z 0.0004 0.0012 0.0000 -0.0003 0.0000 0.0000 AT. 4 FE X 0.0000 0.0000 0.0015 0.0000 -0.0001 -0.0001 Y -0.0005 0.0005 0.0000 -0.0013 0.0000 0.0000 Z -0.0004 0.0012 0.0000 0.0003 0.0000 0.0000 AT. 5 AL X -0.0068 0.0000 -0.0044 -0.0098 0.0112 0.0081 Y 0.0108 0.0000 0.0094 0.0164 -0.0174 -0.0130 Z 0.0000 -0.0126 0.0000 0.0000 0.0000 0.0000 AT. 6 AL X 0.0068 0.0000 -0.0044 0.0098 0.0112 0.0081 Y 0.0108 0.0000 -0.0094 0.0164 0.0174 0.0130 Z 0.0000 -0.0126 0.0000 0.0000 0.0000 0.0000 AT. 7 AL X -0.0068 0.0000 -0.0044 -0.0098 -0.0112 0.0081 Y 0.0108 0.0000 0.0094 0.0164 0.0174 -0.0130 Z 0.0000 0.0126 0.0000 0.0000 0.0000 0.0000 AT. 8 AL X 0.0068 0.0000 -0.0044 0.0098 -0.0112 0.0081 Y 0.0108 0.0000 -0.0094 0.0164 -0.0174 0.0130 Z 0.0000 0.0126 0.0000 0.0000 0.0000 0.0000 AT. 9 AL X 0.0189 0.0046 -0.0012 -0.0034 0.0000 -0.0093 Y -0.0054 -0.0026 -0.0159 0.0011 0.0000 -0.0027 Z 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 AT. 10 AL X 0.0189 -0.0046 -0.0012 -0.0034 0.0000 -0.0093 Y -0.0054 0.0026 -0.0159 0.0011 0.0000 -0.0027 Z 0.0000 0.0000 0.0000 0.0000 0.0101 0.0000 AT. 11 AL X -0.0189 -0.0046 -0.0012 0.0034 0.0000 -0.0093 Y -0.0054 -0.0026 0.0159 0.0011 0.0000 0.0027 Z 0.0000 0.0000 0.0000 0.0000 0.0101 0.0000 AT. 12 AL X -0.0189 0.0046 -0.0012 0.0034 0.0000 -0.0093 Y -0.0054 0.0026 0.0159 0.0011 0.0000 0.0027 Z 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 AT. 13 SI X 0.0000 0.0000 -0.0244 0.0000 -0.0149 -0.0077 Y 0.0047 0.0000 0.0000 0.0002 0.0000 0.0000 Z 0.0000 0.0022 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 -0.0244 0.0000 0.0149 -0.0077 Y 0.0047 0.0000 0.0000 0.0002 0.0000 0.0000 Z 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X -0.0126 0.0054 -0.0090 -0.0064 0.0000 0.0045 Y 0.0144 0.0184 0.0060 -0.0126 0.0000 -0.0081 Z 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 AT. 16 SI X -0.0126 -0.0054 -0.0090 -0.0064 0.0000 0.0045 Y 0.0144 -0.0184 0.0060 -0.0126 0.0000 -0.0081 Z 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0000 AT. 17 SI X 0.0126 -0.0054 -0.0090 0.0064 0.0000 0.0045 Y 0.0144 0.0184 -0.0060 -0.0126 0.0000 0.0081 Z 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0000 AT. 18 SI X 0.0126 0.0054 -0.0090 0.0064 0.0000 0.0045 Y 0.0144 -0.0184 -0.0060 -0.0126 0.0000 0.0081 Z 0.0000 0.0000 0.0000 0.0000 0.0045 0.0000 AT. 19 SI X -0.0113 0.0012 0.0027 0.0011 0.0000 0.0029 Y -0.0062 -0.0229 -0.0032 0.0220 0.0000 0.0108 Z 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0000 AT. 20 SI X -0.0113 -0.0012 0.0027 0.0011 0.0000 0.0029 Y -0.0062 0.0229 -0.0032 0.0220 0.0000 0.0108 Z 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 AT. 21 SI X 0.0113 -0.0012 0.0027 -0.0011 0.0000 0.0029 Y -0.0062 -0.0229 0.0032 0.0220 0.0000 -0.0108 Z 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 AT. 22 SI X 0.0113 0.0012 0.0027 -0.0011 0.0000 0.0029 Y -0.0062 0.0229 0.0032 0.0220 0.0000 -0.0108 Z 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0000 AT. 23 O X -0.0095 -0.0010 0.0056 -0.0020 -0.0024 -0.0086 Y -0.0119 -0.0040 0.0080 -0.0048 -0.0114 -0.0095 Z -0.0008 0.0065 -0.0015 -0.0043 -0.0021 0.0030 AT. 24 O X -0.0095 0.0010 0.0056 -0.0020 -0.0024 -0.0086 Y -0.0119 0.0040 0.0080 -0.0048 -0.0114 -0.0095 Z 0.0008 0.0065 0.0015 0.0043 0.0021 -0.0030 AT. 25 O X 0.0095 0.0010 0.0056 0.0020 -0.0024 -0.0086 Y -0.0119 -0.0040 -0.0080 -0.0048 0.0114 0.0095 Z -0.0008 0.0065 0.0015 -0.0043 0.0021 -0.0030 AT. 26 O X 0.0095 -0.0010 0.0056 0.0020 -0.0024 -0.0086 Y -0.0119 0.0040 -0.0080 -0.0048 0.0114 0.0095 Z 0.0008 0.0065 -0.0015 0.0043 -0.0021 0.0030 AT. 27 O X -0.0095 0.0010 0.0056 -0.0020 0.0024 -0.0086 Y -0.0119 0.0040 0.0080 -0.0048 0.0114 -0.0095 Z -0.0008 -0.0065 -0.0015 -0.0043 0.0021 0.0030 AT. 28 O X -0.0095 -0.0010 0.0056 -0.0020 0.0024 -0.0086 Y -0.0119 -0.0040 0.0080 -0.0048 0.0114 -0.0095 Z 0.0008 -0.0065 0.0015 0.0043 -0.0021 -0.0030 AT. 29 O X 0.0095 -0.0010 0.0056 0.0020 0.0024 -0.0086 Y -0.0119 0.0040 -0.0080 -0.0048 -0.0114 0.0095 Z -0.0008 -0.0065 0.0015 -0.0043 -0.0021 -0.0030 AT. 30 O X 0.0095 0.0010 0.0056 0.0020 0.0024 -0.0086 Y -0.0119 -0.0040 -0.0080 -0.0048 -0.0114 0.0095 Z 0.0008 -0.0065 -0.0015 0.0043 0.0021 0.0030 AT. 31 O X 0.0023 -0.0004 0.0123 -0.0012 0.0091 0.0074 Y -0.0017 -0.0014 -0.0106 0.0002 -0.0080 -0.0078 Z -0.0009 -0.0001 -0.0124 -0.0023 -0.0112 -0.0091 AT. 32 O X 0.0023 0.0004 0.0123 -0.0012 0.0091 0.0074 Y -0.0017 0.0014 -0.0106 0.0002 -0.0080 -0.0078 Z 0.0009 -0.0001 0.0124 0.0023 0.0112 0.0091 AT. 33 O X -0.0023 0.0004 0.0123 0.0012 0.0091 0.0074 Y -0.0017 -0.0014 0.0106 0.0002 0.0080 0.0078 Z -0.0009 -0.0001 0.0124 -0.0023 0.0112 0.0091 AT. 34 O X -0.0023 -0.0004 0.0123 0.0012 0.0091 0.0074 Y -0.0017 0.0014 0.0106 0.0002 0.0080 0.0078 Z 0.0009 -0.0001 -0.0124 0.0023 -0.0112 -0.0091 AT. 35 O X 0.0023 0.0004 0.0123 -0.0012 -0.0091 0.0074 Y -0.0017 0.0014 -0.0106 0.0002 0.0080 -0.0078 Z -0.0009 0.0001 -0.0124 -0.0023 0.0112 -0.0091 AT. 36 O X 0.0023 -0.0004 0.0123 -0.0012 -0.0091 0.0074 Y -0.0017 -0.0014 -0.0106 0.0002 0.0080 -0.0078 Z 0.0009 0.0001 0.0124 0.0023 -0.0112 0.0091 AT. 37 O X -0.0023 -0.0004 0.0123 0.0012 -0.0091 0.0074 Y -0.0017 0.0014 0.0106 0.0002 -0.0080 0.0078 Z -0.0009 0.0001 0.0124 -0.0023 -0.0112 0.0091 AT. 38 O X -0.0023 0.0004 0.0123 0.0012 -0.0091 0.0074 Y -0.0017 -0.0014 0.0106 0.0002 -0.0080 0.0078 Z 0.0009 0.0001 -0.0124 0.0023 0.0112 -0.0091 AT. 39 O X 0.0006 0.0066 0.0009 0.0060 -0.0087 -0.0040 Y -0.0001 -0.0117 -0.0023 -0.0141 0.0079 0.0120 Z -0.0001 0.0016 0.0023 -0.0018 -0.0008 0.0029 AT. 40 O X 0.0006 -0.0066 0.0009 0.0060 -0.0087 -0.0040 Y -0.0001 0.0117 -0.0023 -0.0141 0.0079 0.0120 Z 0.0001 0.0016 -0.0023 0.0018 0.0008 -0.0029 AT. 41 O X -0.0006 -0.0066 0.0009 -0.0060 -0.0087 -0.0040 Y -0.0001 -0.0117 0.0023 -0.0141 -0.0079 -0.0120 Z -0.0001 0.0016 -0.0023 -0.0018 0.0008 -0.0029 AT. 42 O X -0.0006 0.0066 0.0009 -0.0060 -0.0087 -0.0040 Y -0.0001 0.0117 0.0023 -0.0141 -0.0079 -0.0120 Z 0.0001 0.0016 0.0023 0.0018 -0.0008 0.0029 AT. 43 O X 0.0006 -0.0066 0.0009 0.0060 0.0087 -0.0040 Y -0.0001 0.0117 -0.0023 -0.0141 -0.0079 0.0120 Z -0.0001 -0.0016 0.0023 -0.0018 0.0008 0.0029 AT. 44 O X 0.0006 0.0066 0.0009 0.0060 0.0087 -0.0040 Y -0.0001 -0.0117 -0.0023 -0.0141 -0.0079 0.0120 Z 0.0001 -0.0016 -0.0023 0.0018 -0.0008 -0.0029 AT. 45 O X -0.0006 0.0066 0.0009 -0.0060 0.0087 -0.0040 Y -0.0001 0.0117 0.0023 -0.0141 0.0079 -0.0120 Z -0.0001 -0.0016 -0.0023 -0.0018 -0.0008 -0.0029 AT. 46 O X -0.0006 -0.0066 0.0009 -0.0060 0.0087 -0.0040 Y -0.0001 -0.0117 0.0023 -0.0141 0.0079 -0.0120 Z 0.0001 -0.0016 0.0023 0.0018 0.0008 0.0029 AT. 47 O X -0.0041 -0.0038 0.0010 0.0025 0.0000 -0.0009 Y -0.0023 0.0048 0.0014 -0.0035 0.0000 -0.0025 Z 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 AT. 48 O X -0.0041 0.0038 0.0010 0.0025 0.0000 -0.0009 Y -0.0023 -0.0048 0.0014 -0.0035 0.0000 -0.0025 Z 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 AT. 49 O X 0.0041 0.0038 0.0010 -0.0025 0.0000 -0.0009 Y -0.0023 0.0048 -0.0014 -0.0035 0.0000 0.0025 Z 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 AT. 50 O X 0.0041 -0.0038 0.0010 -0.0025 0.0000 -0.0009 Y -0.0023 -0.0048 -0.0014 -0.0035 0.0000 0.0025 Z 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 AT. 51 O X -0.0075 -0.0075 -0.0038 0.0034 0.0000 0.0087 Y 0.0044 -0.0012 0.0040 -0.0001 0.0000 -0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 AT. 52 O X -0.0075 0.0075 -0.0038 0.0034 0.0000 0.0087 Y 0.0044 0.0012 0.0040 -0.0001 0.0000 -0.0048 Z 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 AT. 53 O X 0.0075 0.0075 -0.0038 -0.0034 0.0000 0.0087 Y 0.0044 -0.0012 -0.0040 -0.0001 0.0000 0.0048 Z 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 AT. 54 O X 0.0075 -0.0075 -0.0038 -0.0034 0.0000 0.0087 Y 0.0044 0.0012 -0.0040 -0.0001 0.0000 0.0048 Z 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 AT. 55 O X 0.0056 0.0001 0.0023 0.0001 0.0000 -0.0014 Y -0.0006 0.0047 0.0010 0.0001 0.0000 0.0064 Z 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0000 AT. 56 O X 0.0056 -0.0001 0.0023 0.0001 0.0000 -0.0014 Y -0.0006 -0.0047 0.0010 0.0001 0.0000 0.0064 Z 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 AT. 57 O X -0.0056 -0.0001 0.0023 -0.0001 0.0000 -0.0014 Y -0.0006 0.0047 -0.0010 0.0001 0.0000 -0.0064 Z 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 AT. 58 O X -0.0056 0.0001 0.0023 -0.0001 0.0000 -0.0014 Y -0.0006 -0.0047 -0.0010 0.0001 0.0000 -0.0064 Z 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0000 FREQ(CM**-1) 903.16 908.15 911.30 912.18 931.00 934.58 AT. 1 FE X 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 Y 0.0000 0.0000 0.0001 0.0000 0.0001 0.0005 Z 0.0000 0.0000 0.0001 0.0000 0.0006 -0.0004 AT. 2 FE X 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 Y 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0005 Z 0.0000 0.0000 0.0001 0.0000 -0.0006 0.0004 AT. 3 FE X 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 Y 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0005 Z 0.0000 0.0000 0.0001 0.0000 0.0006 0.0004 AT. 4 FE X 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 Y 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0005 Z 0.0000 0.0000 0.0001 0.0000 -0.0006 -0.0004 AT. 5 AL X 0.0042 -0.0050 0.0000 0.0000 0.0070 0.0017 Y 0.0042 -0.0019 0.0000 0.0000 0.0039 -0.0016 Z 0.0000 0.0000 0.0085 -0.0082 0.0000 0.0000 AT. 6 AL X -0.0042 -0.0050 0.0000 0.0000 -0.0070 -0.0017 Y 0.0042 0.0019 0.0000 0.0000 0.0039 -0.0016 Z 0.0000 0.0000 0.0085 0.0082 0.0000 0.0000 AT. 7 AL X -0.0042 0.0050 0.0000 0.0000 0.0070 -0.0017 Y -0.0042 0.0019 0.0000 0.0000 0.0039 0.0016 Z 0.0000 0.0000 0.0085 -0.0082 0.0000 0.0000 AT. 8 AL X 0.0042 0.0050 0.0000 0.0000 -0.0070 0.0017 Y -0.0042 -0.0019 0.0000 0.0000 0.0039 0.0016 Z 0.0000 0.0000 0.0085 0.0082 0.0000 0.0000 AT. 9 AL X 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 Z 0.0001 0.0001 0.0000 0.0002 0.0000 0.0034 AT. 10 AL X 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 Z -0.0001 -0.0001 0.0000 0.0002 0.0000 -0.0034 AT. 11 AL X 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 Z 0.0001 -0.0001 0.0000 -0.0002 0.0000 0.0034 AT. 12 AL X 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 Z -0.0001 0.0001 0.0000 -0.0002 0.0000 -0.0034 AT. 13 SI X 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 Y 0.0001 0.0000 0.0000 0.0000 -0.0061 0.0262 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 Y -0.0001 0.0000 0.0000 0.0000 -0.0061 -0.0262 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 Z 0.0148 -0.0149 0.0135 -0.0133 0.0000 -0.0011 AT. 16 SI X 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 Z -0.0148 0.0149 0.0135 -0.0133 0.0000 0.0011 AT. 17 SI X 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 Z 0.0148 0.0149 0.0135 0.0133 0.0000 -0.0011 AT. 18 SI X 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 Z -0.0148 -0.0149 0.0135 0.0133 0.0000 0.0011 AT. 19 SI X 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 Z -0.0109 -0.0116 0.0102 0.0112 0.0000 -0.0010 AT. 20 SI X 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 Z 0.0109 0.0116 0.0102 0.0112 0.0000 0.0010 AT. 21 SI X 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 Z -0.0109 0.0116 0.0102 -0.0112 0.0000 -0.0010 AT. 22 SI X 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 Z 0.0109 -0.0116 0.0102 -0.0112 0.0000 0.0010 AT. 23 O X 0.0102 0.0096 0.0097 0.0091 0.0091 -0.0007 Y -0.0085 -0.0064 -0.0094 -0.0079 -0.0080 0.0012 Z -0.0176 -0.0168 -0.0165 -0.0157 -0.0171 0.0019 AT. 24 O X 0.0102 0.0096 -0.0097 -0.0091 0.0091 -0.0007 Y -0.0085 -0.0064 0.0094 0.0079 -0.0080 0.0012 Z 0.0176 0.0168 -0.0165 -0.0157 0.0171 -0.0019 AT. 25 O X -0.0102 0.0096 -0.0097 0.0091 -0.0091 0.0007 Y -0.0085 0.0064 -0.0094 0.0079 -0.0080 0.0012 Z -0.0176 0.0168 -0.0165 0.0157 -0.0171 0.0019 AT. 26 O X -0.0102 0.0096 0.0097 -0.0091 -0.0091 0.0007 Y -0.0085 0.0064 0.0094 -0.0079 -0.0080 0.0012 Z 0.0176 -0.0168 -0.0165 0.0157 0.0171 -0.0019 AT. 27 O X -0.0102 -0.0096 0.0097 0.0091 0.0091 0.0007 Y 0.0085 0.0064 -0.0094 -0.0079 -0.0080 -0.0012 Z 0.0176 0.0168 -0.0165 -0.0157 -0.0171 -0.0019 AT. 28 O X -0.0102 -0.0096 -0.0097 -0.0091 0.0091 0.0007 Y 0.0085 0.0064 0.0094 0.0079 -0.0080 -0.0012 Z -0.0176 -0.0168 -0.0165 -0.0157 0.0171 0.0019 AT. 29 O X 0.0102 -0.0096 -0.0097 0.0091 -0.0091 -0.0007 Y 0.0085 -0.0064 -0.0094 0.0079 -0.0080 -0.0012 Z 0.0176 -0.0168 -0.0165 0.0157 -0.0171 -0.0019 AT. 30 O X 0.0102 -0.0096 0.0097 -0.0091 -0.0091 -0.0007 Y 0.0085 -0.0064 0.0094 -0.0079 -0.0080 -0.0012 Z -0.0176 0.0168 -0.0165 0.0157 0.0171 0.0019 AT. 31 O X -0.0001 -0.0002 0.0001 0.0002 0.0035 -0.0117 Y -0.0001 0.0002 0.0000 0.0002 0.0032 -0.0163 Z -0.0003 0.0001 0.0000 0.0004 0.0047 -0.0164 AT. 32 O X -0.0001 -0.0002 -0.0001 -0.0002 0.0035 -0.0117 Y -0.0001 0.0002 0.0000 -0.0002 0.0032 -0.0163 Z 0.0003 -0.0001 0.0000 0.0004 -0.0047 0.0164 AT. 33 O X 0.0001 -0.0002 -0.0001 0.0002 -0.0035 0.0117 Y -0.0001 -0.0002 0.0000 -0.0002 0.0032 -0.0163 Z -0.0003 -0.0001 0.0000 -0.0004 0.0047 -0.0164 AT. 34 O X 0.0001 -0.0002 0.0001 -0.0002 -0.0035 0.0117 Y -0.0001 -0.0002 0.0000 0.0002 0.0032 -0.0163 Z 0.0003 0.0001 0.0000 -0.0004 -0.0047 0.0164 AT. 35 O X 0.0001 0.0002 0.0001 0.0002 0.0035 0.0117 Y 0.0001 -0.0002 0.0000 0.0002 0.0032 0.0163 Z 0.0003 -0.0001 0.0000 0.0004 0.0047 0.0164 AT. 36 O X 0.0001 0.0002 -0.0001 -0.0002 0.0035 0.0117 Y 0.0001 -0.0002 0.0000 -0.0002 0.0032 0.0163 Z -0.0003 0.0001 0.0000 0.0004 -0.0047 -0.0164 AT. 37 O X -0.0001 0.0002 -0.0001 0.0002 -0.0035 -0.0117 Y 0.0001 0.0002 0.0000 -0.0002 0.0032 0.0163 Z 0.0003 0.0001 0.0000 -0.0004 0.0047 0.0164 AT. 38 O X -0.0001 0.0002 0.0001 -0.0002 -0.0035 -0.0117 Y 0.0001 0.0002 0.0000 0.0002 0.0032 0.0163 Z -0.0003 -0.0001 0.0000 -0.0004 -0.0047 -0.0164 AT. 39 O X -0.0084 0.0096 -0.0100 0.0110 -0.0101 -0.0025 Y -0.0030 0.0030 -0.0031 0.0032 -0.0008 -0.0005 Z -0.0122 0.0135 -0.0125 0.0137 -0.0132 -0.0021 AT. 40 O X -0.0084 0.0096 0.0100 -0.0110 -0.0101 -0.0025 Y -0.0030 0.0030 0.0031 -0.0032 -0.0008 -0.0005 Z 0.0122 -0.0135 -0.0125 0.0137 0.0132 0.0021 AT. 41 O X 0.0084 0.0096 0.0100 0.0110 0.0101 0.0025 Y -0.0030 -0.0030 -0.0031 -0.0032 -0.0008 -0.0005 Z -0.0122 -0.0135 -0.0125 -0.0137 -0.0132 -0.0021 AT. 42 O X 0.0084 0.0096 -0.0100 -0.0110 0.0101 0.0025 Y -0.0030 -0.0030 0.0031 0.0032 -0.0008 -0.0005 Z 0.0122 0.0135 -0.0125 -0.0137 0.0132 0.0021 AT. 43 O X 0.0084 -0.0096 -0.0100 0.0110 -0.0101 0.0025 Y 0.0030 -0.0030 -0.0031 0.0032 -0.0008 0.0005 Z 0.0122 -0.0135 -0.0125 0.0137 -0.0132 0.0021 AT. 44 O X 0.0084 -0.0096 0.0100 -0.0110 -0.0101 0.0025 Y 0.0030 -0.0030 0.0031 -0.0032 -0.0008 0.0005 Z -0.0122 0.0135 -0.0125 0.0137 0.0132 -0.0021 AT. 45 O X -0.0084 -0.0096 0.0100 0.0110 0.0101 -0.0025 Y 0.0030 0.0030 -0.0031 -0.0032 -0.0008 0.0005 Z 0.0122 0.0135 -0.0125 -0.0137 -0.0132 0.0021 AT. 46 O X -0.0084 -0.0096 -0.0100 -0.0110 0.0101 -0.0025 Y 0.0030 0.0030 0.0031 0.0032 -0.0008 0.0005 Z -0.0122 -0.0135 -0.0125 -0.0137 0.0132 -0.0021 AT. 47 O X 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 Z -0.0005 -0.0006 0.0008 0.0009 0.0000 -0.0016 AT. 48 O X 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 Z 0.0005 0.0006 0.0008 0.0009 0.0000 0.0016 AT. 49 O X 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 Z -0.0005 0.0006 0.0008 -0.0009 0.0000 -0.0016 AT. 50 O X 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 Z 0.0005 -0.0006 0.0008 -0.0009 0.0000 0.0016 AT. 51 O X 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 Z 0.0002 0.0000 0.0002 -0.0001 0.0000 0.0015 AT. 52 O X 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 Z -0.0002 0.0000 0.0002 -0.0001 0.0000 -0.0015 AT. 53 O X 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 Z 0.0002 0.0000 0.0002 0.0001 0.0000 0.0015 AT. 54 O X 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 Z -0.0002 0.0000 0.0002 0.0001 0.0000 -0.0015 AT. 55 O X 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 Z 0.0007 -0.0004 0.0013 -0.0002 0.0000 -0.0003 AT. 56 O X 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 Z -0.0007 0.0004 0.0013 -0.0002 0.0000 0.0003 AT. 57 O X 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 Z 0.0007 0.0004 0.0013 0.0002 0.0000 -0.0003 AT. 58 O X 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 Y 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 Z -0.0007 -0.0004 0.0013 0.0002 0.0000 0.0003 FREQ(CM**-1) 938.20 960.58 972.76 973.40 977.68 982.91 AT. 1 FE X 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 Y 0.0000 -0.0002 -0.0003 0.0000 -0.0005 0.0006 Z 0.0000 0.0005 0.0000 0.0000 -0.0001 -0.0003 AT. 2 FE X -0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 Y 0.0000 0.0002 -0.0003 0.0000 0.0005 0.0006 Z 0.0000 0.0005 0.0000 0.0000 -0.0001 0.0003 AT. 3 FE X -0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 Y 0.0000 -0.0002 0.0003 0.0000 0.0005 0.0006 Z 0.0000 0.0005 0.0000 0.0000 0.0001 -0.0003 AT. 4 FE X 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 Y 0.0000 0.0002 0.0003 0.0000 -0.0005 0.0006 Z 0.0000 0.0005 0.0000 0.0000 0.0001 0.0003 AT. 5 AL X 0.0000 0.0000 0.0045 0.0025 0.0000 0.0028 Y 0.0000 0.0000 -0.0056 0.0080 0.0000 -0.0003 Z 0.0099 0.0001 0.0000 0.0000 -0.0077 0.0000 AT. 6 AL X 0.0000 0.0000 -0.0045 0.0025 0.0000 -0.0028 Y 0.0000 0.0000 -0.0056 -0.0080 0.0000 -0.0003 Z -0.0099 0.0001 0.0000 0.0000 -0.0077 0.0000 AT. 7 AL X 0.0000 0.0000 -0.0045 0.0025 0.0000 0.0028 Y 0.0000 0.0000 0.0056 0.0080 0.0000 -0.0003 Z -0.0099 0.0001 0.0000 0.0000 0.0077 0.0000 AT. 8 AL X 0.0000 0.0000 0.0045 0.0025 0.0000 -0.0028 Y 0.0000 0.0000 0.0056 -0.0080 0.0000 -0.0003 Z 0.0099 0.0001 0.0000 0.0000 0.0077 0.0000 AT. 9 AL X -0.0025 0.0000 0.0000 -0.0009 -0.0005 0.0001 Y -0.0009 0.0000 0.0000 -0.0001 0.0013 0.0053 Z 0.0000 0.0030 -0.0001 0.0000 0.0000 0.0000 AT. 10 AL X 0.0025 0.0000 0.0000 -0.0009 0.0005 0.0001 Y 0.0009 0.0000 0.0000 -0.0001 -0.0013 0.0053 Z 0.0000 0.0030 0.0001 0.0000 0.0000 0.0000 AT. 11 AL X -0.0025 0.0000 0.0000 -0.0009 0.0005 -0.0001 Y 0.0009 0.0000 0.0000 0.0001 0.0013 0.0053 Z 0.0000 0.0030 -0.0001 0.0000 0.0000 0.0000 AT. 12 AL X 0.0025 0.0000 0.0000 -0.0009 -0.0005 -0.0001 Y -0.0009 0.0000 0.0000 0.0001 -0.0013 0.0053 Z 0.0000 0.0030 0.0001 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 Y 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0230 Z 0.0000 0.0276 0.0000 0.0000 0.0169 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 Y 0.0000 0.0000 0.0038 0.0000 0.0000 0.0230 Z 0.0000 0.0276 0.0000 0.0000 -0.0169 0.0000 AT. 15 SI X 0.0107 0.0000 0.0000 0.0135 -0.0081 0.0005 Y 0.0038 0.0000 0.0000 0.0041 -0.0012 0.0040 Z 0.0000 0.0012 -0.0081 0.0000 0.0000 0.0000 AT. 16 SI X -0.0107 0.0000 0.0000 0.0135 0.0081 0.0005 Y -0.0038 0.0000 0.0000 0.0041 0.0012 0.0040 Z 0.0000 0.0012 0.0081 0.0000 0.0000 0.0000 AT. 17 SI X 0.0107 0.0000 0.0000 0.0135 0.0081 -0.0005 Y -0.0038 0.0000 0.0000 -0.0041 -0.0012 0.0040 Z 0.0000 0.0012 -0.0081 0.0000 0.0000 0.0000 AT. 18 SI X -0.0107 0.0000 0.0000 0.0135 -0.0081 -0.0005 Y 0.0038 0.0000 0.0000 -0.0041 0.0012 0.0040 Z 0.0000 0.0012 0.0081 0.0000 0.0000 0.0000 AT. 19 SI X -0.0050 0.0000 0.0000 0.0037 -0.0058 0.0008 Y 0.0046 0.0000 0.0000 -0.0030 0.0053 0.0015 Z 0.0000 -0.0020 -0.0129 0.0000 0.0000 0.0000 AT. 20 SI X 0.0050 0.0000 0.0000 0.0037 0.0058 0.0008 Y -0.0046 0.0000 0.0000 -0.0030 -0.0053 0.0015 Z 0.0000 -0.0020 0.0129 0.0000 0.0000 0.0000 AT. 21 SI X -0.0050 0.0000 0.0000 0.0037 0.0058 -0.0008 Y -0.0046 0.0000 0.0000 0.0030 0.0053 0.0015 Z 0.0000 -0.0020 -0.0129 0.0000 0.0000 0.0000 AT. 22 SI X 0.0050 0.0000 0.0000 0.0037 -0.0058 -0.0008 Y 0.0046 0.0000 0.0000 0.0030 -0.0053 0.0015 Z 0.0000 -0.0020 0.0129 0.0000 0.0000 0.0000 AT. 23 O X -0.0094 0.0008 -0.0075 -0.0121 -0.0062 0.0029 Y 0.0078 -0.0011 0.0060 0.0097 0.0066 -0.0004 Z 0.0177 -0.0018 0.0119 0.0202 0.0119 -0.0029 AT. 24 O X 0.0094 -0.0008 -0.0075 -0.0121 0.0062 0.0029 Y -0.0078 0.0011 0.0060 0.0097 -0.0066 -0.0004 Z 0.0177 -0.0018 -0.0119 -0.0202 0.0119 0.0029 AT. 25 O X -0.0094 -0.0008 0.0075 -0.0121 0.0062 -0.0029 Y -0.0078 -0.0011 0.0060 -0.0097 0.0066 -0.0004 Z -0.0177 -0.0018 0.0119 -0.0202 0.0119 -0.0029 AT. 26 O X 0.0094 0.0008 0.0075 -0.0121 -0.0062 -0.0029 Y 0.0078 0.0011 0.0060 -0.0097 -0.0066 -0.0004 Z -0.0177 -0.0018 -0.0119 0.0202 0.0119 0.0029 AT. 27 O X 0.0094 0.0008 0.0075 -0.0121 0.0062 0.0029 Y -0.0078 -0.0011 -0.0060 0.0097 -0.0066 -0.0004 Z -0.0177 -0.0018 -0.0119 0.0202 -0.0119 -0.0029 AT. 28 O X -0.0094 -0.0008 0.0075 -0.0121 -0.0062 0.0029 Y 0.0078 0.0011 -0.0060 0.0097 0.0066 -0.0004 Z -0.0177 -0.0018 0.0119 -0.0202 -0.0119 0.0029 AT. 29 O X 0.0094 -0.0008 -0.0075 -0.0121 -0.0062 -0.0029 Y 0.0078 -0.0011 -0.0060 -0.0097 -0.0066 -0.0004 Z 0.0177 -0.0018 -0.0119 -0.0202 -0.0119 -0.0029 AT. 30 O X -0.0094 0.0008 -0.0075 -0.0121 0.0062 -0.0029 Y -0.0078 0.0011 -0.0060 -0.0097 0.0066 -0.0004 Z 0.0177 -0.0018 0.0119 0.0202 -0.0119 0.0029 AT. 31 O X -0.0015 -0.0118 0.0020 -0.0007 -0.0075 -0.0099 Y -0.0029 -0.0144 0.0023 -0.0028 -0.0084 -0.0145 Z -0.0038 -0.0165 0.0019 -0.0037 -0.0109 -0.0162 AT. 32 O X 0.0015 0.0118 0.0020 -0.0007 0.0075 -0.0099 Y 0.0029 0.0144 0.0023 -0.0028 0.0084 -0.0145 Z -0.0038 -0.0165 -0.0019 0.0037 -0.0109 0.0162 AT. 33 O X -0.0015 0.0118 -0.0020 -0.0007 0.0075 0.0099 Y 0.0029 -0.0144 0.0023 0.0028 -0.0084 -0.0145 Z 0.0038 -0.0165 0.0019 0.0037 -0.0109 -0.0162 AT. 34 O X 0.0015 -0.0118 -0.0020 -0.0007 -0.0075 0.0099 Y -0.0029 0.0144 0.0023 0.0028 0.0084 -0.0145 Z 0.0038 -0.0165 -0.0019 -0.0037 -0.0109 0.0162 AT. 35 O X 0.0015 -0.0118 -0.0020 -0.0007 0.0075 -0.0099 Y 0.0029 -0.0144 -0.0023 -0.0028 0.0084 -0.0145 Z 0.0038 -0.0165 -0.0019 -0.0037 0.0109 -0.0162 AT. 36 O X -0.0015 0.0118 -0.0020 -0.0007 -0.0075 -0.0099 Y -0.0029 0.0144 -0.0023 -0.0028 -0.0084 -0.0145 Z 0.0038 -0.0165 0.0019 0.0037 0.0109 0.0162 AT. 37 O X 0.0015 0.0118 0.0020 -0.0007 -0.0075 0.0099 Y -0.0029 -0.0144 -0.0023 0.0028 0.0084 -0.0145 Z -0.0038 -0.0165 -0.0019 0.0037 0.0109 -0.0162 AT. 38 O X -0.0015 -0.0118 0.0020 -0.0007 0.0075 0.0099 Y 0.0029 0.0144 -0.0023 0.0028 -0.0084 -0.0145 Z -0.0038 -0.0165 0.0019 -0.0037 0.0109 0.0162 AT. 39 O X -0.0097 0.0018 -0.0119 -0.0016 0.0073 -0.0035 Y -0.0010 0.0006 -0.0054 -0.0020 0.0029 0.0002 Z -0.0121 0.0020 -0.0172 -0.0022 0.0109 -0.0028 AT. 40 O X 0.0097 -0.0018 -0.0119 -0.0016 -0.0073 -0.0035 Y 0.0010 -0.0006 -0.0054 -0.0020 -0.0029 0.0002 Z -0.0121 0.0020 0.0172 0.0022 0.0109 0.0028 AT. 41 O X -0.0097 -0.0018 0.0119 -0.0016 -0.0073 0.0035 Y 0.0010 0.0006 -0.0054 0.0020 0.0029 0.0002 Z 0.0121 0.0020 -0.0172 0.0022 0.0109 -0.0028 AT. 42 O X 0.0097 0.0018 0.0119 -0.0016 0.0073 0.0035 Y -0.0010 -0.0006 -0.0054 0.0020 -0.0029 0.0002 Z 0.0121 0.0020 0.0172 -0.0022 0.0109 0.0028 AT. 43 O X 0.0097 0.0018 0.0119 -0.0016 -0.0073 -0.0035 Y 0.0010 0.0006 0.0054 -0.0020 -0.0029 0.0002 Z 0.0121 0.0020 0.0172 -0.0022 -0.0109 -0.0028 AT. 44 O X -0.0097 -0.0018 0.0119 -0.0016 0.0073 -0.0035 Y -0.0010 -0.0006 0.0054 -0.0020 0.0029 0.0002 Z 0.0121 0.0020 -0.0172 0.0022 -0.0109 0.0028 AT. 45 O X 0.0097 -0.0018 -0.0119 -0.0016 0.0073 0.0035 Y -0.0010 0.0006 0.0054 0.0020 -0.0029 0.0002 Z -0.0121 0.0020 0.0172 0.0022 -0.0109 -0.0028 AT. 46 O X -0.0097 0.0018 -0.0119 -0.0016 -0.0073 0.0035 Y 0.0010 -0.0006 0.0054 0.0020 0.0029 0.0002 Z -0.0121 0.0020 -0.0172 -0.0022 -0.0109 0.0028 AT. 47 O X -0.0025 0.0000 0.0000 -0.0043 0.0037 -0.0061 Y 0.0006 0.0000 0.0000 -0.0002 -0.0003 -0.0003 Z 0.0000 0.0008 -0.0003 0.0000 0.0000 0.0000 AT. 48 O X 0.0025 0.0000 0.0000 -0.0043 -0.0037 -0.0061 Y -0.0006 0.0000 0.0000 -0.0002 0.0003 -0.0003 Z 0.0000 0.0008 0.0003 0.0000 0.0000 0.0000 AT. 49 O X -0.0025 0.0000 0.0000 -0.0043 -0.0037 0.0061 Y -0.0006 0.0000 0.0000 0.0002 -0.0003 -0.0003 Z 0.0000 0.0008 -0.0003 0.0000 0.0000 0.0000 AT. 50 O X 0.0025 0.0000 0.0000 -0.0043 0.0037 0.0061 Y 0.0006 0.0000 0.0000 0.0002 0.0003 -0.0003 Z 0.0000 0.0008 0.0003 0.0000 0.0000 0.0000 AT. 51 O X -0.0005 0.0000 0.0000 -0.0031 0.0049 0.0072 Y 0.0010 0.0000 0.0000 0.0023 -0.0027 -0.0052 Z 0.0000 0.0013 -0.0006 0.0000 0.0000 0.0000 AT. 52 O X 0.0005 0.0000 0.0000 -0.0031 -0.0049 0.0072 Y -0.0010 0.0000 0.0000 0.0023 0.0027 -0.0052 Z 0.0000 0.0013 0.0006 0.0000 0.0000 0.0000 AT. 53 O X -0.0005 0.0000 0.0000 -0.0031 -0.0049 -0.0072 Y -0.0010 0.0000 0.0000 -0.0023 -0.0027 -0.0052 Z 0.0000 0.0013 -0.0006 0.0000 0.0000 0.0000 AT. 54 O X 0.0005 0.0000 0.0000 -0.0031 0.0049 -0.0072 Y 0.0010 0.0000 0.0000 -0.0023 0.0027 -0.0052 Z 0.0000 0.0013 0.0006 0.0000 0.0000 0.0000 AT. 55 O X -0.0017 0.0000 0.0000 -0.0008 -0.0009 -0.0016 Y -0.0069 0.0000 0.0000 -0.0033 -0.0010 -0.0050 Z 0.0000 0.0001 -0.0008 0.0000 0.0000 0.0000 AT. 56 O X 0.0017 0.0000 0.0000 -0.0008 0.0009 -0.0016 Y 0.0069 0.0000 0.0000 -0.0033 0.0010 -0.0050 Z 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 AT. 57 O X -0.0017 0.0000 0.0000 -0.0008 0.0009 0.0016 Y 0.0069 0.0000 0.0000 0.0033 -0.0010 -0.0050 Z 0.0000 0.0001 -0.0008 0.0000 0.0000 0.0000 AT. 58 O X 0.0017 0.0000 0.0000 -0.0008 -0.0009 0.0016 Y -0.0069 0.0000 0.0000 0.0033 0.0010 -0.0050 Z 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 FREQ(CM**-1) 983.40 985.99 990.94 993.70 995.17 1011.15 AT. 1 FE X 0.0003 0.0000 0.0002 0.0006 0.0008 0.0000 Y 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0009 Z 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 AT. 2 FE X 0.0003 0.0000 0.0002 -0.0006 -0.0008 0.0000 Y 0.0000 0.0005 0.0000 0.0000 0.0000 0.0009 Z 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 AT. 3 FE X -0.0003 0.0000 0.0002 -0.0006 0.0008 0.0000 Y 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0009 Z 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 AT. 4 FE X -0.0003 0.0000 0.0002 0.0006 -0.0008 0.0000 Y 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0009 Z 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 AT. 5 AL X 0.0034 0.0000 0.0083 0.0000 0.0000 0.0000 Y -0.0033 0.0000 -0.0034 0.0000 0.0000 0.0000 Z 0.0000 -0.0005 0.0000 0.0022 0.0007 0.0007 AT. 6 AL X 0.0034 0.0000 0.0083 0.0000 0.0000 0.0000 Y 0.0033 0.0000 0.0034 0.0000 0.0000 0.0000 Z 0.0000 -0.0005 0.0000 -0.0022 -0.0007 0.0007 AT. 7 AL X -0.0034 0.0000 0.0083 0.0000 0.0000 0.0000 Y 0.0033 0.0000 -0.0034 0.0000 0.0000 0.0000 Z 0.0000 0.0005 0.0000 -0.0022 0.0007 0.0007 AT. 8 AL X -0.0034 0.0000 0.0083 0.0000 0.0000 0.0000 Y -0.0033 0.0000 0.0034 0.0000 0.0000 0.0000 Z 0.0000 0.0005 0.0000 0.0022 -0.0007 0.0007 AT. 9 AL X 0.0000 0.0028 -0.0020 -0.0010 0.0000 0.0000 Y 0.0000 -0.0004 -0.0013 0.0063 0.0000 0.0000 Z 0.0022 0.0000 0.0000 0.0000 0.0092 -0.0002 AT. 10 AL X 0.0000 -0.0028 -0.0020 0.0010 0.0000 0.0000 Y 0.0000 0.0004 -0.0013 -0.0063 0.0000 0.0000 Z -0.0022 0.0000 0.0000 0.0000 0.0092 -0.0002 AT. 11 AL X 0.0000 -0.0028 -0.0020 -0.0010 0.0000 0.0000 Y 0.0000 -0.0004 0.0013 -0.0063 0.0000 0.0000 Z -0.0022 0.0000 0.0000 0.0000 -0.0092 -0.0002 AT. 12 AL X 0.0000 0.0028 -0.0020 0.0010 0.0000 0.0000 Y 0.0000 0.0004 0.0013 0.0063 0.0000 0.0000 Z 0.0022 0.0000 0.0000 0.0000 -0.0092 -0.0002 AT. 13 SI X -0.0055 0.0000 -0.0010 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 -0.0033 0.0000 0.0000 0.0000 0.0037 AT. 14 SI X 0.0055 0.0000 -0.0010 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0033 0.0000 0.0000 0.0000 0.0037 AT. 15 SI X 0.0000 -0.0086 0.0001 -0.0004 0.0000 0.0000 Y 0.0000 -0.0043 -0.0027 0.0000 0.0000 0.0000 Z -0.0102 0.0000 0.0000 0.0000 -0.0028 -0.0100 AT. 16 SI X 0.0000 0.0086 0.0001 0.0004 0.0000 0.0000 Y 0.0000 0.0043 -0.0027 0.0000 0.0000 0.0000 Z 0.0102 0.0000 0.0000 0.0000 -0.0028 -0.0100 AT. 17 SI X 0.0000 0.0086 0.0001 -0.0004 0.0000 0.0000 Y 0.0000 -0.0043 0.0027 0.0000 0.0000 0.0000 Z 0.0102 0.0000 0.0000 0.0000 0.0028 -0.0100 AT. 18 SI X 0.0000 -0.0086 0.0001 0.0004 0.0000 0.0000 Y 0.0000 0.0043 0.0027 0.0000 0.0000 0.0000 Z -0.0102 0.0000 0.0000 0.0000 0.0028 -0.0100 AT. 19 SI X 0.0000 0.0055 0.0088 -0.0035 0.0000 0.0000 Y 0.0000 -0.0045 -0.0085 0.0025 0.0000 0.0000 Z 0.0120 0.0000 0.0000 0.0000 -0.0026 0.0135 AT. 20 SI X 0.0000 -0.0055 0.0088 0.0035 0.0000 0.0000 Y 0.0000 0.0045 -0.0085 -0.0025 0.0000 0.0000 Z -0.0120 0.0000 0.0000 0.0000 -0.0026 0.0135 AT. 21 SI X 0.0000 -0.0055 0.0088 -0.0035 0.0000 0.0000 Y 0.0000 -0.0045 0.0085 -0.0025 0.0000 0.0000 Z -0.0120 0.0000 0.0000 0.0000 0.0026 0.0135 AT. 22 SI X 0.0000 0.0055 0.0088 0.0035 0.0000 0.0000 Y 0.0000 0.0045 0.0085 0.0025 0.0000 0.0000 Z 0.0120 0.0000 0.0000 0.0000 0.0026 0.0135 AT. 23 O X 0.0085 -0.0089 0.0020 0.0021 0.0016 -0.0067 Y -0.0038 0.0088 -0.0008 -0.0021 -0.0014 0.0072 Z -0.0130 0.0161 -0.0040 -0.0038 -0.0031 0.0125 AT. 24 O X 0.0085 0.0089 0.0020 -0.0021 -0.0016 0.0067 Y -0.0038 -0.0088 -0.0008 0.0021 0.0014 -0.0072 Z 0.0130 0.0161 0.0040 -0.0038 -0.0031 0.0125 AT. 25 O X 0.0085 0.0089 0.0020 0.0021 0.0016 0.0067 Y 0.0038 0.0088 0.0008 0.0021 0.0014 0.0072 Z 0.0130 0.0161 0.0040 0.0038 0.0031 0.0125 AT. 26 O X 0.0085 -0.0089 0.0020 -0.0021 -0.0016 -0.0067 Y 0.0038 -0.0088 0.0008 -0.0021 -0.0014 -0.0072 Z -0.0130 0.0161 -0.0040 0.0038 0.0031 0.0125 AT. 27 O X -0.0085 0.0089 0.0020 -0.0021 0.0016 -0.0067 Y 0.0038 -0.0088 -0.0008 0.0021 -0.0014 0.0072 Z 0.0130 -0.0161 -0.0040 0.0038 -0.0031 0.0125 AT. 28 O X -0.0085 -0.0089 0.0020 0.0021 -0.0016 0.0067 Y 0.0038 0.0088 -0.0008 -0.0021 0.0014 -0.0072 Z -0.0130 -0.0161 0.0040 0.0038 -0.0031 0.0125 AT. 29 O X -0.0085 -0.0089 0.0020 -0.0021 0.0016 0.0067 Y -0.0038 -0.0088 0.0008 -0.0021 0.0014 0.0072 Z -0.0130 -0.0161 0.0040 -0.0038 0.0031 0.0125 AT. 30 O X -0.0085 0.0089 0.0020 0.0021 -0.0016 -0.0067 Y -0.0038 0.0088 0.0008 0.0021 -0.0014 -0.0072 Z 0.0130 -0.0161 -0.0040 -0.0038 0.0031 0.0125 AT. 31 O X 0.0013 0.0012 0.0008 0.0112 0.0109 -0.0020 Y 0.0048 0.0019 -0.0004 0.0159 0.0172 -0.0020 Z 0.0057 0.0025 -0.0002 0.0184 0.0201 -0.0018 AT. 32 O X 0.0013 -0.0012 0.0008 -0.0112 -0.0109 0.0020 Y 0.0048 -0.0019 -0.0004 -0.0159 -0.0172 0.0020 Z -0.0057 0.0025 0.0002 0.0184 0.0201 -0.0018 AT. 33 O X 0.0013 -0.0012 0.0008 0.0112 0.0109 0.0020 Y -0.0048 0.0019 0.0004 -0.0159 -0.0172 -0.0020 Z -0.0057 0.0025 0.0002 -0.0184 -0.0201 -0.0018 AT. 34 O X 0.0013 0.0012 0.0008 -0.0112 -0.0109 -0.0020 Y -0.0048 -0.0019 0.0004 0.0159 0.0172 0.0020 Z 0.0057 0.0025 -0.0002 -0.0184 -0.0201 -0.0018 AT. 35 O X -0.0013 -0.0012 0.0008 -0.0112 0.0109 -0.0020 Y -0.0048 -0.0019 -0.0004 -0.0159 0.0172 -0.0020 Z -0.0057 -0.0025 -0.0002 -0.0184 0.0201 -0.0018 AT. 36 O X -0.0013 0.0012 0.0008 0.0112 -0.0109 0.0020 Y -0.0048 0.0019 -0.0004 0.0159 -0.0172 0.0020 Z 0.0057 -0.0025 0.0002 -0.0184 0.0201 -0.0018 AT. 37 O X -0.0013 0.0012 0.0008 -0.0112 0.0109 0.0020 Y 0.0048 -0.0019 0.0004 0.0159 -0.0172 -0.0020 Z 0.0057 -0.0025 0.0002 0.0184 -0.0201 -0.0018 AT. 38 O X -0.0013 -0.0012 0.0008 0.0112 -0.0109 -0.0020 Y 0.0048 0.0019 0.0004 -0.0159 0.0172 0.0020 Z -0.0057 -0.0025 -0.0002 0.0184 -0.0201 -0.0018 AT. 39 O X -0.0103 -0.0119 -0.0153 -0.0075 -0.0035 -0.0115 Y -0.0060 -0.0028 -0.0051 -0.0012 -0.0004 -0.0038 Z -0.0157 -0.0147 -0.0206 -0.0088 -0.0037 -0.0163 AT. 40 O X -0.0103 0.0119 -0.0153 0.0075 0.0035 0.0115 Y -0.0060 0.0028 -0.0051 0.0012 0.0004 0.0038 Z 0.0157 -0.0147 0.0206 -0.0088 -0.0037 -0.0163 AT. 41 O X -0.0103 0.0119 -0.0153 -0.0075 -0.0035 0.0115 Y 0.0060 -0.0028 0.0051 0.0012 0.0004 -0.0038 Z 0.0157 -0.0147 0.0206 0.0088 0.0037 -0.0163 AT. 42 O X -0.0103 -0.0119 -0.0153 0.0075 0.0035 -0.0115 Y 0.0060 0.0028 0.0051 -0.0012 -0.0004 0.0038 Z -0.0157 -0.0147 -0.0206 0.0088 0.0037 -0.0163 AT. 43 O X 0.0103 0.0119 -0.0153 0.0075 -0.0035 -0.0115 Y 0.0060 0.0028 -0.0051 0.0012 -0.0004 -0.0038 Z 0.0157 0.0147 -0.0206 0.0088 -0.0037 -0.0163 AT. 44 O X 0.0103 -0.0119 -0.0153 -0.0075 0.0035 0.0115 Y 0.0060 -0.0028 -0.0051 -0.0012 0.0004 0.0038 Z -0.0157 0.0147 0.0206 0.0088 -0.0037 -0.0163 AT. 45 O X 0.0103 -0.0119 -0.0153 0.0075 -0.0035 0.0115 Y -0.0060 0.0028 0.0051 -0.0012 0.0004 -0.0038 Z -0.0157 0.0147 0.0206 -0.0088 0.0037 -0.0163 AT. 46 O X 0.0103 0.0119 -0.0153 -0.0075 0.0035 -0.0115 Y -0.0060 -0.0028 0.0051 0.0012 -0.0004 0.0038 Z 0.0157 0.0147 -0.0206 -0.0088 0.0037 -0.0163 AT. 47 O X 0.0000 0.0065 0.0013 -0.0006 0.0000 0.0000 Y 0.0000 0.0010 -0.0002 0.0013 0.0000 0.0000 Z 0.0002 0.0000 0.0000 0.0000 -0.0010 0.0000 AT. 48 O X 0.0000 -0.0065 0.0013 0.0006 0.0000 0.0000 Y 0.0000 -0.0010 -0.0002 -0.0013 0.0000 0.0000 Z -0.0002 0.0000 0.0000 0.0000 -0.0010 0.0000 AT. 49 O X 0.0000 -0.0065 0.0013 -0.0006 0.0000 0.0000 Y 0.0000 0.0010 0.0002 -0.0013 0.0000 0.0000 Z -0.0002 0.0000 0.0000 0.0000 0.0010 0.0000 AT. 50 O X 0.0000 0.0065 0.0013 0.0006 0.0000 0.0000 Y 0.0000 -0.0010 0.0002 0.0013 0.0000 0.0000 Z 0.0002 0.0000 0.0000 0.0000 0.0010 0.0000 AT. 51 O X 0.0000 -0.0006 -0.0038 -0.0008 0.0000 0.0000 Y 0.0000 0.0015 0.0031 0.0015 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0005 0.0013 AT. 52 O X 0.0000 0.0006 -0.0038 0.0008 0.0000 0.0000 Y 0.0000 -0.0015 0.0031 -0.0015 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0005 0.0013 AT. 53 O X 0.0000 0.0006 -0.0038 -0.0008 0.0000 0.0000 Y 0.0000 0.0015 -0.0031 -0.0015 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0013 AT. 54 O X 0.0000 -0.0006 -0.0038 0.0008 0.0000 0.0000 Y 0.0000 -0.0015 -0.0031 0.0015 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0013 AT. 55 O X 0.0000 -0.0005 0.0015 -0.0014 0.0000 0.0000 Y 0.0000 0.0019 0.0061 -0.0044 0.0000 0.0000 Z 0.0003 0.0000 0.0000 0.0000 0.0001 -0.0009 AT. 56 O X 0.0000 0.0005 0.0015 0.0014 0.0000 0.0000 Y 0.0000 -0.0019 0.0061 0.0044 0.0000 0.0000 Z -0.0003 0.0000 0.0000 0.0000 0.0001 -0.0009 AT. 57 O X 0.0000 0.0005 0.0015 -0.0014 0.0000 0.0000 Y 0.0000 0.0019 -0.0061 0.0044 0.0000 0.0000 Z -0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0009 AT. 58 O X 0.0000 -0.0005 0.0015 0.0014 0.0000 0.0000 Y 0.0000 -0.0019 -0.0061 -0.0044 0.0000 0.0000 Z 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0009 FREQ(CM**-1) 1016.36 1021.26 1041.42 1051.53 1062.16 1062.67 AT. 1 FE X 0.0000 -0.0006 0.0000 -0.0008 -0.0003 0.0004 Y 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 Z 0.0001 0.0000 0.0012 0.0000 0.0000 0.0000 AT. 2 FE X 0.0000 -0.0006 0.0000 -0.0008 0.0003 -0.0004 Y 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 Z -0.0001 0.0000 0.0012 0.0000 0.0000 0.0000 AT. 3 FE X 0.0000 0.0006 0.0000 -0.0008 -0.0003 -0.0004 Y 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 Z 0.0001 0.0000 -0.0012 0.0000 0.0000 0.0000 AT. 4 FE X 0.0000 0.0006 0.0000 -0.0008 0.0003 0.0004 Y 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 Z -0.0001 0.0000 -0.0012 0.0000 0.0000 0.0000 AT. 5 AL X 0.0053 0.0000 0.0000 -0.0011 0.0000 0.0000 Y -0.0066 0.0000 0.0000 -0.0008 0.0000 0.0000 Z 0.0000 0.0000 0.0077 0.0000 -0.0007 -0.0002 AT. 6 AL X -0.0053 0.0000 0.0000 -0.0011 0.0000 0.0000 Y -0.0066 0.0000 0.0000 0.0008 0.0000 0.0000 Z 0.0000 0.0000 0.0077 0.0000 0.0007 0.0002 AT. 7 AL X 0.0053 0.0000 0.0000 -0.0011 0.0000 0.0000 Y -0.0066 0.0000 0.0000 -0.0008 0.0000 0.0000 Z 0.0000 0.0000 -0.0077 0.0000 -0.0007 0.0002 AT. 8 AL X -0.0053 0.0000 0.0000 -0.0011 0.0000 0.0000 Y -0.0066 0.0000 0.0000 0.0008 0.0000 0.0000 Z 0.0000 0.0000 -0.0077 0.0000 0.0007 -0.0002 AT. 9 AL X 0.0013 0.0000 0.0008 0.0012 0.0000 0.0016 Y 0.0002 0.0000 0.0036 -0.0042 0.0000 0.0053 Z 0.0000 -0.0026 0.0000 0.0000 0.0036 0.0000 AT. 10 AL X 0.0013 0.0000 -0.0008 0.0012 0.0000 -0.0016 Y 0.0002 0.0000 -0.0036 -0.0042 0.0000 -0.0053 Z 0.0000 0.0026 0.0000 0.0000 0.0036 0.0000 AT. 11 AL X -0.0013 0.0000 -0.0008 0.0012 0.0000 0.0016 Y 0.0002 0.0000 0.0036 0.0042 0.0000 -0.0053 Z 0.0000 0.0026 0.0000 0.0000 -0.0036 0.0000 AT. 12 AL X -0.0013 0.0000 0.0008 0.0012 0.0000 -0.0016 Y 0.0002 0.0000 -0.0036 0.0042 0.0000 0.0053 Z 0.0000 -0.0026 0.0000 0.0000 -0.0036 0.0000 AT. 13 SI X 0.0000 0.0268 0.0000 0.0244 0.0000 0.0000 Y -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 -0.0268 0.0000 0.0244 0.0000 0.0000 Y -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0000 AT. 15 SI X -0.0084 0.0000 0.0024 0.0004 0.0000 0.0074 Y -0.0010 0.0000 0.0029 -0.0032 0.0000 0.0051 Z 0.0000 -0.0029 0.0000 0.0000 0.0119 0.0000 AT. 16 SI X -0.0084 0.0000 -0.0024 0.0004 0.0000 -0.0074 Y -0.0010 0.0000 -0.0029 -0.0032 0.0000 -0.0051 Z 0.0000 0.0029 0.0000 0.0000 0.0119 0.0000 AT. 17 SI X 0.0084 0.0000 -0.0024 0.0004 0.0000 0.0074 Y -0.0010 0.0000 0.0029 0.0032 0.0000 -0.0051 Z 0.0000 0.0029 0.0000 0.0000 -0.0119 0.0000 AT. 18 SI X 0.0084 0.0000 0.0024 0.0004 0.0000 -0.0074 Y -0.0010 0.0000 -0.0029 0.0032 0.0000 0.0051 Z 0.0000 -0.0029 0.0000 0.0000 -0.0119 0.0000 AT. 19 SI X -0.0079 0.0000 0.0027 -0.0043 0.0000 0.0058 Y 0.0068 0.0000 -0.0048 -0.0004 0.0000 -0.0093 Z 0.0000 0.0038 0.0000 0.0000 0.0127 0.0000 AT. 20 SI X -0.0079 0.0000 -0.0027 -0.0043 0.0000 -0.0058 Y 0.0068 0.0000 0.0048 -0.0004 0.0000 0.0093 Z 0.0000 -0.0038 0.0000 0.0000 0.0127 0.0000 AT. 21 SI X 0.0079 0.0000 -0.0027 -0.0043 0.0000 0.0058 Y 0.0068 0.0000 -0.0048 0.0004 0.0000 0.0093 Z 0.0000 -0.0038 0.0000 0.0000 -0.0127 0.0000 AT. 22 SI X 0.0079 0.0000 0.0027 -0.0043 0.0000 -0.0058 Y 0.0068 0.0000 0.0048 0.0004 0.0000 -0.0093 Z 0.0000 0.0038 0.0000 0.0000 -0.0127 0.0000 AT. 23 O X -0.0076 0.0027 0.0040 0.0030 -0.0073 -0.0073 Y 0.0068 -0.0005 -0.0033 -0.0008 0.0046 0.0056 Z 0.0129 -0.0034 -0.0083 -0.0031 0.0132 0.0117 AT. 24 O X -0.0076 0.0027 -0.0040 0.0030 0.0073 0.0073 Y 0.0068 -0.0005 0.0033 -0.0008 -0.0046 -0.0056 Z -0.0129 0.0034 -0.0083 0.0031 0.0132 0.0117 AT. 25 O X 0.0076 0.0027 -0.0040 0.0030 -0.0073 -0.0073 Y 0.0068 0.0005 -0.0033 0.0008 -0.0046 -0.0056 Z 0.0129 0.0034 -0.0083 0.0031 -0.0132 -0.0117 AT. 26 O X 0.0076 0.0027 0.0040 0.0030 0.0073 0.0073 Y 0.0068 0.0005 0.0033 0.0008 0.0046 0.0056 Z -0.0129 -0.0034 -0.0083 -0.0031 -0.0132 -0.0117 AT. 27 O X -0.0076 -0.0027 -0.0040 0.0030 -0.0073 0.0073 Y 0.0068 0.0005 0.0033 -0.0008 0.0046 -0.0056 Z 0.0129 0.0034 0.0083 -0.0031 0.0132 -0.0117 AT. 28 O X -0.0076 -0.0027 0.0040 0.0030 0.0073 -0.0073 Y 0.0068 0.0005 -0.0033 -0.0008 -0.0046 0.0056 Z -0.0129 -0.0034 0.0083 0.0031 0.0132 -0.0117 AT. 29 O X 0.0076 -0.0027 0.0040 0.0030 -0.0073 0.0073 Y 0.0068 -0.0005 0.0033 0.0008 -0.0046 0.0056 Z 0.0129 -0.0034 0.0083 0.0031 -0.0132 0.0117 AT. 30 O X 0.0076 -0.0027 -0.0040 0.0030 0.0073 -0.0073 Y 0.0068 -0.0005 -0.0033 0.0008 0.0046 -0.0056 Z -0.0129 0.0034 0.0083 -0.0031 -0.0132 0.0117 AT. 31 O X 0.0018 -0.0110 -0.0069 -0.0102 0.0007 0.0036 Y 0.0007 -0.0138 -0.0094 -0.0122 0.0038 0.0070 Z 0.0012 -0.0148 -0.0134 -0.0150 0.0052 0.0076 AT. 32 O X 0.0018 -0.0110 0.0069 -0.0102 -0.0007 -0.0036 Y 0.0007 -0.0138 0.0094 -0.0122 -0.0038 -0.0070 Z -0.0012 0.0148 -0.0134 0.0150 0.0052 0.0076 AT. 33 O X -0.0018 -0.0110 0.0069 -0.0102 0.0007 0.0036 Y 0.0007 0.0138 -0.0094 0.0122 -0.0038 -0.0070 Z 0.0012 0.0148 -0.0134 0.0150 -0.0052 -0.0076 AT. 34 O X -0.0018 -0.0110 -0.0069 -0.0102 -0.0007 -0.0036 Y 0.0007 0.0138 0.0094 0.0122 0.0038 0.0070 Z -0.0012 -0.0148 -0.0134 -0.0150 -0.0052 -0.0076 AT. 35 O X 0.0018 0.0110 0.0069 -0.0102 0.0007 -0.0036 Y 0.0007 0.0138 0.0094 -0.0122 0.0038 -0.0070 Z 0.0012 0.0148 0.0134 -0.0150 0.0052 -0.0076 AT. 36 O X 0.0018 0.0110 -0.0069 -0.0102 -0.0007 0.0036 Y 0.0007 0.0138 -0.0094 -0.0122 -0.0038 0.0070 Z -0.0012 -0.0148 0.0134 0.0150 0.0052 -0.0076 AT. 37 O X -0.0018 0.0110 -0.0069 -0.0102 0.0007 -0.0036 Y 0.0007 -0.0138 0.0094 0.0122 -0.0038 0.0070 Z 0.0012 -0.0148 0.0134 0.0150 -0.0052 0.0076 AT. 38 O X -0.0018 0.0110 0.0069 -0.0102 -0.0007 0.0036 Y 0.0007 -0.0138 -0.0094 0.0122 0.0038 -0.0070 Z -0.0012 0.0148 0.0134 -0.0150 -0.0052 0.0076 AT. 39 O X -0.0115 -0.0020 -0.0076 0.0008 0.0094 0.0091 Y -0.0048 -0.0021 -0.0026 -0.0001 0.0043 0.0060 Z -0.0161 -0.0043 -0.0119 0.0002 0.0145 0.0140 AT. 40 O X -0.0115 -0.0020 0.0076 0.0008 -0.0094 -0.0091 Y -0.0048 -0.0021 0.0026 -0.0001 -0.0043 -0.0060 Z 0.0161 0.0043 -0.0119 -0.0002 0.0145 0.0140 AT. 41 O X 0.0115 -0.0020 0.0076 0.0008 0.0094 0.0091 Y -0.0048 0.0021 -0.0026 0.0001 -0.0043 -0.0060 Z -0.0161 0.0043 -0.0119 -0.0002 -0.0145 -0.0140 AT. 42 O X 0.0115 -0.0020 -0.0076 0.0008 -0.0094 -0.0091 Y -0.0048 0.0021 0.0026 0.0001 0.0043 0.0060 Z 0.0161 -0.0043 -0.0119 0.0002 -0.0145 -0.0140 AT. 43 O X -0.0115 0.0020 0.0076 0.0008 0.0094 -0.0091 Y -0.0048 0.0021 0.0026 -0.0001 0.0043 -0.0060 Z -0.0161 0.0043 0.0119 0.0002 0.0145 -0.0140 AT. 44 O X -0.0115 0.0020 -0.0076 0.0008 -0.0094 0.0091 Y -0.0048 0.0021 -0.0026 -0.0001 -0.0043 0.0060 Z 0.0161 -0.0043 0.0119 -0.0002 0.0145 -0.0140 AT. 45 O X 0.0115 0.0020 -0.0076 0.0008 0.0094 -0.0091 Y -0.0048 -0.0021 0.0026 0.0001 -0.0043 0.0060 Z -0.0161 -0.0043 0.0119 -0.0002 -0.0145 0.0140 AT. 46 O X 0.0115 0.0020 0.0076 0.0008 -0.0094 0.0091 Y -0.0048 -0.0021 -0.0026 0.0001 0.0043 -0.0060 Z 0.0161 0.0043 0.0119 0.0002 -0.0145 0.0140 AT. 47 O X 0.0020 0.0000 0.0047 0.0087 0.0000 0.0041 Y 0.0003 0.0000 0.0006 0.0012 0.0000 0.0031 Z 0.0000 0.0003 0.0000 0.0000 -0.0012 0.0000 AT. 48 O X 0.0020 0.0000 -0.0047 0.0087 0.0000 -0.0041 Y 0.0003 0.0000 -0.0006 0.0012 0.0000 -0.0031 Z 0.0000 -0.0003 0.0000 0.0000 -0.0012 0.0000 AT. 49 O X -0.0020 0.0000 -0.0047 0.0087 0.0000 0.0041 Y 0.0003 0.0000 0.0006 -0.0012 0.0000 -0.0031 Z 0.0000 -0.0003 0.0000 0.0000 0.0012 0.0000 AT. 50 O X -0.0020 0.0000 0.0047 0.0087 0.0000 -0.0041 Y 0.0003 0.0000 -0.0006 -0.0012 0.0000 0.0031 Z 0.0000 0.0003 0.0000 0.0000 0.0012 0.0000 AT. 51 O X 0.0038 0.0000 0.0042 -0.0082 0.0000 0.0025 Y -0.0033 0.0000 -0.0034 0.0063 0.0000 -0.0037 Z 0.0000 -0.0012 0.0000 0.0000 -0.0020 0.0000 AT. 52 O X 0.0038 0.0000 -0.0042 -0.0082 0.0000 -0.0025 Y -0.0033 0.0000 0.0034 0.0063 0.0000 0.0037 Z 0.0000 0.0012 0.0000 0.0000 -0.0020 0.0000 AT. 53 O X -0.0038 0.0000 -0.0042 -0.0082 0.0000 0.0025 Y -0.0033 0.0000 -0.0034 -0.0063 0.0000 0.0037 Z 0.0000 0.0012 0.0000 0.0000 0.0020 0.0000 AT. 54 O X -0.0038 0.0000 0.0042 -0.0082 0.0000 -0.0025 Y -0.0033 0.0000 0.0034 -0.0063 0.0000 -0.0037 Z 0.0000 -0.0012 0.0000 0.0000 0.0020 0.0000 AT. 55 O X -0.0007 0.0000 -0.0002 0.0005 0.0000 -0.0001 Y -0.0018 0.0000 0.0004 0.0009 0.0000 0.0028 Z 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0000 AT. 56 O X -0.0007 0.0000 0.0002 0.0005 0.0000 0.0001 Y -0.0018 0.0000 -0.0004 0.0009 0.0000 -0.0028 Z 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0000 AT. 57 O X 0.0007 0.0000 0.0002 0.0005 0.0000 -0.0001 Y -0.0018 0.0000 0.0004 -0.0009 0.0000 -0.0028 Z 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 AT. 58 O X 0.0007 0.0000 -0.0002 0.0005 0.0000 0.0001 Y -0.0018 0.0000 -0.0004 -0.0009 0.0000 0.0028 Z 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 FREQ(CM**-1) 1121.72 1123.22 1143.29 1152.92 1165.73 1168.81 AT. 1 FE X 0.0000 0.0001 0.0000 0.0002 0.0000 0.0004 Y 0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 Z 0.0000 0.0000 -0.0003 0.0000 0.0004 0.0000 AT. 2 FE X 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0004 Y -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 Z 0.0000 0.0000 0.0003 0.0000 -0.0004 0.0000 AT. 3 FE X 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0004 Y -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 Z 0.0000 0.0000 -0.0003 0.0000 0.0004 0.0000 AT. 4 FE X 0.0000 0.0001 0.0000 0.0002 0.0000 0.0004 Y 0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 Z 0.0000 0.0000 0.0003 0.0000 -0.0004 0.0000 AT. 5 AL X 0.0000 0.0000 0.0006 0.0016 0.0023 -0.0007 Y 0.0000 0.0000 -0.0022 0.0018 0.0002 0.0031 Z 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 AT. 6 AL X 0.0000 0.0000 -0.0006 0.0016 -0.0023 -0.0007 Y 0.0000 0.0000 -0.0022 -0.0018 0.0002 -0.0031 Z 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 AT. 7 AL X 0.0000 0.0000 0.0006 0.0016 0.0023 -0.0007 Y 0.0000 0.0000 -0.0022 0.0018 0.0002 0.0031 Z -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 AT. 8 AL X 0.0000 0.0000 -0.0006 0.0016 -0.0023 -0.0007 Y 0.0000 0.0000 -0.0022 -0.0018 0.0002 -0.0031 Z -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 AT. 9 AL X 0.0060 -0.0062 0.0059 -0.0066 0.0042 -0.0014 Y -0.0019 0.0020 -0.0028 0.0019 0.0021 0.0011 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X -0.0060 0.0062 0.0059 -0.0066 0.0042 -0.0014 Y 0.0019 -0.0020 -0.0028 0.0019 0.0021 0.0011 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X -0.0060 -0.0062 -0.0059 -0.0066 -0.0042 -0.0014 Y -0.0019 -0.0020 -0.0028 -0.0019 0.0021 -0.0011 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X 0.0060 0.0062 -0.0059 -0.0066 -0.0042 -0.0014 Y 0.0019 0.0020 -0.0028 -0.0019 0.0021 -0.0011 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 0.0037 0.0000 -0.0022 Y 0.0000 0.0000 0.0023 0.0000 -0.0015 0.0000 Z 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 14 SI X 0.0000 0.0000 0.0000 0.0037 0.0000 -0.0022 Y 0.0000 0.0000 0.0023 0.0000 -0.0015 0.0000 Z -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 15 SI X 0.0069 -0.0071 0.0074 -0.0062 -0.0028 -0.0007 Y -0.0098 0.0096 -0.0053 0.0102 -0.0061 -0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X -0.0069 0.0071 0.0074 -0.0062 -0.0028 -0.0007 Y 0.0098 -0.0096 -0.0053 0.0102 -0.0061 -0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X -0.0069 -0.0071 -0.0074 -0.0062 0.0028 -0.0007 Y -0.0098 -0.0096 -0.0053 -0.0102 -0.0061 0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X 0.0069 0.0071 -0.0074 -0.0062 0.0028 -0.0007 Y 0.0098 0.0096 -0.0053 -0.0102 -0.0061 0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X -0.0084 0.0079 0.0052 -0.0048 0.0076 -0.0080 Y -0.0022 0.0027 0.0053 -0.0025 -0.0029 -0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0084 -0.0079 0.0052 -0.0048 0.0076 -0.0080 Y 0.0022 -0.0027 0.0053 -0.0025 -0.0029 -0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0084 0.0079 -0.0052 -0.0048 -0.0076 -0.0080 Y -0.0022 -0.0027 0.0053 0.0025 -0.0029 0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X -0.0084 -0.0079 -0.0052 -0.0048 -0.0076 -0.0080 Y 0.0022 0.0027 0.0053 0.0025 -0.0029 0.0077 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 23 O X 0.0000 -0.0001 -0.0023 -0.0014 0.0006 -0.0024 Y -0.0010 -0.0007 0.0022 0.0016 -0.0007 0.0029 Z -0.0006 -0.0004 0.0039 0.0018 -0.0009 0.0036 AT. 24 O X 0.0000 0.0001 -0.0023 -0.0014 0.0006 -0.0024 Y 0.0010 0.0007 0.0022 0.0016 -0.0007 0.0029 Z -0.0006 -0.0004 -0.0039 -0.0018 0.0009 -0.0036 AT. 25 O X 0.0000 -0.0001 0.0023 -0.0014 -0.0006 -0.0024 Y -0.0010 0.0007 0.0022 -0.0016 -0.0007 -0.0029 Z -0.0006 0.0004 0.0039 -0.0018 -0.0009 -0.0036 AT. 26 O X 0.0000 0.0001 0.0023 -0.0014 -0.0006 -0.0024 Y 0.0010 -0.0007 0.0022 -0.0016 -0.0007 -0.0029 Z -0.0006 0.0004 -0.0039 0.0018 0.0009 0.0036 AT. 27 O X 0.0000 0.0001 -0.0023 -0.0014 0.0006 -0.0024 Y 0.0010 0.0007 0.0022 0.0016 -0.0007 0.0029 Z 0.0006 0.0004 0.0039 0.0018 -0.0009 0.0036 AT. 28 O X 0.0000 -0.0001 -0.0023 -0.0014 0.0006 -0.0024 Y -0.0010 -0.0007 0.0022 0.0016 -0.0007 0.0029 Z 0.0006 0.0004 -0.0039 -0.0018 0.0009 -0.0036 AT. 29 O X 0.0000 0.0001 0.0023 -0.0014 -0.0006 -0.0024 Y 0.0010 -0.0007 0.0022 -0.0016 -0.0007 -0.0029 Z 0.0006 -0.0004 0.0039 -0.0018 -0.0009 -0.0036 AT. 30 O X 0.0000 -0.0001 0.0023 -0.0014 -0.0006 -0.0024 Y -0.0010 0.0007 0.0022 -0.0016 -0.0007 -0.0029 Z 0.0006 -0.0004 -0.0039 0.0018 0.0009 0.0036 AT. 31 O X -0.0015 -0.0007 -0.0013 -0.0019 0.0002 0.0004 Y -0.0013 -0.0003 -0.0016 -0.0020 0.0010 0.0023 Z -0.0016 -0.0002 -0.0015 -0.0022 0.0013 0.0023 AT. 32 O X 0.0015 0.0007 -0.0013 -0.0019 0.0002 0.0004 Y 0.0013 0.0003 -0.0016 -0.0020 0.0010 0.0023 Z -0.0016 -0.0002 0.0015 0.0022 -0.0013 -0.0023 AT. 33 O X 0.0015 -0.0007 0.0013 -0.0019 -0.0002 0.0004 Y -0.0013 0.0003 -0.0016 0.0020 0.0010 -0.0023 Z -0.0016 0.0002 -0.0015 0.0022 0.0013 -0.0023 AT. 34 O X -0.0015 0.0007 0.0013 -0.0019 -0.0002 0.0004 Y 0.0013 -0.0003 -0.0016 0.0020 0.0010 -0.0023 Z -0.0016 0.0002 0.0015 -0.0022 -0.0013 0.0023 AT. 35 O X 0.0015 0.0007 -0.0013 -0.0019 0.0002 0.0004 Y 0.0013 0.0003 -0.0016 -0.0020 0.0010 0.0023 Z 0.0016 0.0002 -0.0015 -0.0022 0.0013 0.0023 AT. 36 O X -0.0015 -0.0007 -0.0013 -0.0019 0.0002 0.0004 Y -0.0013 -0.0003 -0.0016 -0.0020 0.0010 0.0023 Z 0.0016 0.0002 0.0015 0.0022 -0.0013 -0.0023 AT. 37 O X -0.0015 0.0007 0.0013 -0.0019 -0.0002 0.0004 Y 0.0013 -0.0003 -0.0016 0.0020 0.0010 -0.0023 Z 0.0016 -0.0002 -0.0015 0.0022 0.0013 -0.0023 AT. 38 O X 0.0015 -0.0007 0.0013 -0.0019 -0.0002 0.0004 Y -0.0013 0.0003 -0.0016 0.0020 0.0010 -0.0023 Z 0.0016 -0.0002 0.0015 -0.0022 -0.0013 0.0023 AT. 39 O X 0.0006 -0.0005 -0.0012 -0.0025 -0.0026 0.0017 Y 0.0008 0.0005 -0.0004 -0.0023 -0.0014 0.0007 Z 0.0012 -0.0002 -0.0010 -0.0033 -0.0032 0.0027 AT. 40 O X -0.0006 0.0005 -0.0012 -0.0025 -0.0026 0.0017 Y -0.0008 -0.0005 -0.0004 -0.0023 -0.0014 0.0007 Z 0.0012 -0.0002 0.0010 0.0033 0.0032 -0.0027 AT. 41 O X -0.0006 -0.0005 0.0012 -0.0025 0.0026 0.0017 Y 0.0008 -0.0005 -0.0004 0.0023 -0.0014 -0.0007 Z 0.0012 0.0002 -0.0010 0.0033 -0.0032 -0.0027 AT. 42 O X 0.0006 0.0005 0.0012 -0.0025 0.0026 0.0017 Y -0.0008 0.0005 -0.0004 0.0023 -0.0014 -0.0007 Z 0.0012 0.0002 0.0010 -0.0033 0.0032 0.0027 AT. 43 O X -0.0006 0.0005 -0.0012 -0.0025 -0.0026 0.0017 Y -0.0008 -0.0005 -0.0004 -0.0023 -0.0014 0.0007 Z -0.0012 0.0002 -0.0010 -0.0033 -0.0032 0.0027 AT. 44 O X 0.0006 -0.0005 -0.0012 -0.0025 -0.0026 0.0017 Y 0.0008 0.0005 -0.0004 -0.0023 -0.0014 0.0007 Z -0.0012 0.0002 0.0010 0.0033 0.0032 -0.0027 AT. 45 O X 0.0006 0.0005 0.0012 -0.0025 0.0026 0.0017 Y -0.0008 0.0005 -0.0004 0.0023 -0.0014 -0.0007 Z -0.0012 -0.0002 -0.0010 0.0033 -0.0032 -0.0027 AT. 46 O X -0.0006 -0.0005 0.0012 -0.0025 0.0026 0.0017 Y 0.0008 -0.0005 -0.0004 0.0023 -0.0014 -0.0007 Z -0.0012 -0.0002 0.0010 -0.0033 0.0032 0.0027 AT. 47 O X 0.0179 -0.0182 -0.0118 0.0169 -0.0272 0.0106 Y 0.0032 -0.0034 -0.0026 0.0040 -0.0055 0.0014 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 48 O X -0.0179 0.0182 -0.0118 0.0169 -0.0272 0.0106 Y -0.0032 0.0034 -0.0026 0.0040 -0.0055 0.0014 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 49 O X -0.0179 -0.0182 0.0118 0.0169 0.0272 0.0106 Y 0.0032 0.0034 -0.0026 -0.0040 -0.0055 -0.0014 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0179 0.0182 0.0118 0.0169 0.0272 0.0106 Y -0.0032 -0.0034 -0.0026 -0.0040 -0.0055 -0.0014 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 51 O X -0.0203 0.0204 -0.0218 0.0208 0.0024 -0.0002 Y 0.0184 -0.0185 0.0209 -0.0196 -0.0021 -0.0012 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 52 O X 0.0203 -0.0204 -0.0218 0.0208 0.0024 -0.0002 Y -0.0184 0.0185 0.0209 -0.0196 -0.0021 -0.0012 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 53 O X 0.0203 0.0204 0.0218 0.0208 -0.0024 -0.0002 Y 0.0184 0.0185 0.0209 0.0196 -0.0021 0.0012 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 54 O X -0.0203 -0.0204 0.0218 0.0208 -0.0024 -0.0002 Y -0.0184 -0.0185 0.0209 0.0196 -0.0021 0.0012 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0034 -0.0035 -0.0037 -0.0021 0.0073 0.0096 Y 0.0106 -0.0107 -0.0134 -0.0050 0.0221 0.0309 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 56 O X -0.0034 0.0035 -0.0037 -0.0021 0.0073 0.0096 Y -0.0106 0.0107 -0.0134 -0.0050 0.0221 0.0309 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 57 O X -0.0034 -0.0035 0.0037 -0.0021 -0.0073 0.0096 Y 0.0106 0.0107 -0.0134 0.0050 0.0221 -0.0309 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0034 0.0035 0.0037 -0.0021 -0.0073 0.0096 Y -0.0106 -0.0107 -0.0134 0.0050 0.0221 -0.0309 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 FREQ(CM**-1) 1170.77 1177.49 1181.45 1186.39 1197.66 1203.05 AT. 1 FE X 0.0000 0.0005 0.0000 0.0002 0.0006 0.0000 Y -0.0003 0.0000 -0.0004 0.0000 0.0000 -0.0008 Z 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 AT. 2 FE X 0.0000 -0.0005 0.0000 0.0002 -0.0006 0.0000 Y 0.0003 0.0000 -0.0004 0.0000 0.0000 0.0008 Z 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 AT. 3 FE X 0.0000 -0.0005 0.0000 0.0002 -0.0006 0.0000 Y 0.0003 0.0000 -0.0004 0.0000 0.0000 0.0008 Z 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 AT. 4 FE X 0.0000 0.0005 0.0000 0.0002 0.0006 0.0000 Y -0.0003 0.0000 -0.0004 0.0000 0.0000 -0.0008 Z 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 AT. 5 AL X 0.0000 0.0000 -0.0018 0.0023 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 -0.0022 0.0000 0.0000 Z 0.0012 0.0034 0.0000 0.0000 -0.0007 -0.0010 AT. 6 AL X 0.0000 0.0000 0.0018 0.0023 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 0.0022 0.0000 0.0000 Z 0.0012 -0.0034 0.0000 0.0000 0.0007 -0.0010 AT. 7 AL X 0.0000 0.0000 -0.0018 0.0023 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 -0.0022 0.0000 0.0000 Z -0.0012 -0.0034 0.0000 0.0000 0.0007 0.0010 AT. 8 AL X 0.0000 0.0000 0.0018 0.0023 0.0000 0.0000 Y 0.0000 0.0000 -0.0002 0.0022 0.0000 0.0000 Z -0.0012 0.0034 0.0000 0.0000 -0.0007 0.0010 AT. 9 AL X -0.0025 -0.0044 0.0002 -0.0030 0.0013 -0.0039 Y 0.0027 0.0014 0.0008 -0.0028 0.0030 -0.0015 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 10 AL X 0.0025 0.0044 0.0002 -0.0030 -0.0013 0.0039 Y -0.0027 -0.0014 0.0008 -0.0028 -0.0030 0.0015 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 11 AL X 0.0025 -0.0044 -0.0002 -0.0030 0.0013 0.0039 Y 0.0027 -0.0014 0.0008 0.0028 -0.0030 -0.0015 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 12 AL X -0.0025 0.0044 -0.0002 -0.0030 -0.0013 -0.0039 Y -0.0027 0.0014 0.0008 0.0028 0.0030 0.0015 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 13 SI X 0.0000 0.0000 0.0000 -0.0084 0.0000 0.0000 Y 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0000 Z -0.0042 0.0000 0.0000 0.0000 0.0000 0.0042 AT. 14 SI X 0.0000 0.0000 0.0000 -0.0084 0.0000 0.0000 Y 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0000 Z 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0042 AT. 15 SI X -0.0064 -0.0045 -0.0042 0.0069 -0.0054 0.0005 Y -0.0022 -0.0069 0.0100 -0.0009 0.0060 -0.0094 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 16 SI X 0.0064 0.0045 -0.0042 0.0069 0.0054 -0.0005 Y 0.0022 0.0069 0.0100 -0.0009 -0.0060 0.0094 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 17 SI X 0.0064 -0.0045 0.0042 0.0069 -0.0054 -0.0005 Y -0.0022 0.0069 0.0100 0.0009 -0.0060 -0.0094 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 18 SI X -0.0064 0.0045 0.0042 0.0069 0.0054 0.0005 Y 0.0022 -0.0069 0.0100 0.0009 0.0060 0.0094 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 19 SI X -0.0076 -0.0019 0.0100 -0.0089 -0.0127 0.0091 Y -0.0067 -0.0061 0.0047 0.0024 -0.0015 -0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 20 SI X 0.0076 0.0019 0.0100 -0.0089 0.0127 -0.0091 Y 0.0067 0.0061 0.0047 0.0024 0.0015 0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 21 SI X 0.0076 -0.0019 -0.0100 -0.0089 -0.0127 -0.0091 Y -0.0067 0.0061 0.0047 -0.0024 0.0015 -0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 22 SI X -0.0076 0.0019 -0.0100 -0.0089 0.0127 0.0091 Y 0.0067 -0.0061 0.0047 -0.0024 -0.0015 0.0024 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 23 O X 0.0018 -0.0017 -0.0018 -0.0014 -0.0002 0.0000 Y -0.0008 0.0013 0.0010 -0.0013 -0.0002 0.0014 Z -0.0027 0.0030 0.0018 0.0002 -0.0006 0.0006 AT. 24 O X -0.0018 0.0017 -0.0018 -0.0014 0.0002 0.0000 Y 0.0008 -0.0013 0.0010 -0.0013 0.0002 -0.0014 Z -0.0027 0.0030 -0.0018 -0.0002 -0.0006 0.0006 AT. 25 O X -0.0018 -0.0017 0.0018 -0.0014 -0.0002 0.0000 Y -0.0008 -0.0013 0.0010 0.0013 0.0002 0.0014 Z -0.0027 -0.0030 0.0018 -0.0002 0.0006 0.0006 AT. 26 O X 0.0018 0.0017 0.0018 -0.0014 0.0002 0.0000 Y 0.0008 0.0013 0.0010 0.0013 -0.0002 -0.0014 Z -0.0027 -0.0030 -0.0018 0.0002 0.0006 0.0006 AT. 27 O X -0.0018 0.0017 -0.0018 -0.0014 0.0002 0.0000 Y 0.0008 -0.0013 0.0010 -0.0013 0.0002 -0.0014 Z 0.0027 -0.0030 0.0018 0.0002 0.0006 -0.0006 AT. 28 O X 0.0018 -0.0017 -0.0018 -0.0014 -0.0002 0.0000 Y -0.0008 0.0013 0.0010 -0.0013 -0.0002 0.0014 Z 0.0027 -0.0030 -0.0018 -0.0002 0.0006 -0.0006 AT. 29 O X 0.0018 0.0017 0.0018 -0.0014 0.0002 0.0000 Y 0.0008 0.0013 0.0010 0.0013 -0.0002 -0.0014 Z 0.0027 0.0030 0.0018 -0.0002 -0.0006 -0.0006 AT. 30 O X -0.0018 -0.0017 0.0018 -0.0014 -0.0002 0.0000 Y -0.0008 -0.0013 0.0010 0.0013 0.0002 0.0014 Z 0.0027 0.0030 -0.0018 0.0002 -0.0006 -0.0006 AT. 31 O X 0.0006 0.0010 0.0014 0.0037 0.0003 -0.0012 Y 0.0019 0.0005 0.0045 0.0037 -0.0017 -0.0026 Z 0.0029 0.0004 0.0038 0.0041 -0.0018 -0.0030 AT. 32 O X -0.0006 -0.0010 0.0014 0.0037 -0.0003 0.0012 Y -0.0019 -0.0005 0.0045 0.0037 0.0017 0.0026 Z 0.0029 0.0004 -0.0038 -0.0041 -0.0018 -0.0030 AT. 33 O X -0.0006 0.0010 -0.0014 0.0037 0.0003 0.0012 Y 0.0019 -0.0005 0.0045 -0.0037 0.0017 -0.0026 Z 0.0029 -0.0004 0.0038 -0.0041 0.0018 -0.0030 AT. 34 O X 0.0006 -0.0010 -0.0014 0.0037 -0.0003 -0.0012 Y -0.0019 0.0005 0.0045 -0.0037 -0.0017 0.0026 Z 0.0029 -0.0004 -0.0038 0.0041 0.0018 -0.0030 AT. 35 O X -0.0006 -0.0010 0.0014 0.0037 -0.0003 0.0012 Y -0.0019 -0.0005 0.0045 0.0037 0.0017 0.0026 Z -0.0029 -0.0004 0.0038 0.0041 0.0018 0.0030 AT. 36 O X 0.0006 0.0010 0.0014 0.0037 0.0003 -0.0012 Y 0.0019 0.0005 0.0045 0.0037 -0.0017 -0.0026 Z -0.0029 -0.0004 -0.0038 -0.0041 0.0018 0.0030 AT. 37 O X 0.0006 -0.0010 -0.0014 0.0037 -0.0003 -0.0012 Y -0.0019 0.0005 0.0045 -0.0037 -0.0017 0.0026 Z -0.0029 0.0004 0.0038 -0.0041 -0.0018 0.0030 AT. 38 O X -0.0006 0.0010 -0.0014 0.0037 0.0003 0.0012 Y 0.0019 -0.0005 0.0045 -0.0037 0.0017 -0.0026 Z -0.0029 0.0004 -0.0038 0.0041 -0.0018 0.0030 AT. 39 O X 0.0008 -0.0027 0.0023 -0.0016 -0.0018 -0.0001 Y 0.0013 -0.0019 0.0014 0.0008 0.0002 0.0014 Z 0.0013 -0.0044 0.0026 -0.0008 -0.0009 0.0009 AT. 40 O X -0.0008 0.0027 0.0023 -0.0016 0.0018 0.0001 Y -0.0013 0.0019 0.0014 0.0008 -0.0002 -0.0014 Z 0.0013 -0.0044 -0.0026 0.0008 -0.0009 0.0009 AT. 41 O X -0.0008 -0.0027 -0.0023 -0.0016 -0.0018 0.0001 Y 0.0013 0.0019 0.0014 -0.0008 -0.0002 0.0014 Z 0.0013 0.0044 0.0026 0.0008 0.0009 0.0009 AT. 42 O X 0.0008 0.0027 -0.0023 -0.0016 0.0018 -0.0001 Y -0.0013 -0.0019 0.0014 -0.0008 0.0002 -0.0014 Z 0.0013 0.0044 -0.0026 -0.0008 0.0009 0.0009 AT. 43 O X -0.0008 0.0027 0.0023 -0.0016 0.0018 0.0001 Y -0.0013 0.0019 0.0014 0.0008 -0.0002 -0.0014 Z -0.0013 0.0044 0.0026 -0.0008 0.0009 -0.0009 AT. 44 O X 0.0008 -0.0027 0.0023 -0.0016 -0.0018 -0.0001 Y 0.0013 -0.0019 0.0014 0.0008 0.0002 0.0014 Z -0.0013 0.0044 -0.0026 0.0008 0.0009 -0.0009 AT. 45 O X 0.0008 0.0027 -0.0023 -0.0016 0.0018 -0.0001 Y -0.0013 -0.0019 0.0014 -0.0008 0.0002 -0.0014 Z -0.0013 -0.0044 0.0026 0.0008 -0.0009 -0.0009 AT. 46 O X -0.0008 -0.0027 -0.0023 -0.0016 -0.0018 0.0001 Y 0.0013 0.0019 0.0014 -0.0008 -0.0002 0.0014 Z -0.0013 -0.0044 -0.0026 -0.0008 -0.0009 -0.0009 AT. 47 O X 0.0103 -0.0069 -0.0166 0.0264 0.0274 -0.0260 Y 0.0015 -0.0017 -0.0023 0.0047 0.0050 -0.0051 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 48 O X -0.0103 0.0069 -0.0166 0.0264 -0.0274 0.0260 Y -0.0015 0.0017 -0.0023 0.0047 -0.0050 0.0051 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 49 O X -0.0103 -0.0069 0.0166 0.0264 0.0274 0.0260 Y 0.0015 0.0017 -0.0023 -0.0047 -0.0050 -0.0051 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 50 O X 0.0103 0.0069 0.0166 0.0264 -0.0274 -0.0260 Y -0.0015 -0.0017 -0.0023 -0.0047 0.0050 0.0051 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 51 O X 0.0148 0.0083 0.0120 -0.0121 0.0140 -0.0061 Y -0.0134 -0.0073 -0.0100 0.0110 -0.0124 0.0056 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 52 O X -0.0148 -0.0083 0.0120 -0.0121 -0.0140 0.0061 Y 0.0134 0.0073 -0.0100 0.0110 0.0124 -0.0056 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 53 O X -0.0148 0.0083 -0.0120 -0.0121 0.0140 0.0061 Y -0.0134 0.0073 -0.0100 -0.0110 0.0124 0.0056 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 54 O X 0.0148 -0.0083 -0.0120 -0.0121 -0.0140 -0.0061 Y 0.0134 -0.0073 -0.0100 -0.0110 -0.0124 -0.0056 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 55 O X 0.0082 0.0099 -0.0066 -0.0042 0.0001 0.0054 Y 0.0260 0.0315 -0.0213 -0.0118 -0.0014 0.0190 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 56 O X -0.0082 -0.0099 -0.0066 -0.0042 -0.0001 -0.0054 Y -0.0260 -0.0315 -0.0213 -0.0118 0.0014 -0.0190 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 57 O X -0.0082 0.0099 0.0066 -0.0042 0.0001 -0.0054 Y 0.0260 -0.0315 -0.0213 0.0118 0.0014 0.0190 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 AT. 58 O X 0.0082 -0.0099 0.0066 -0.0042 -0.0001 0.0054 Y -0.0260 0.0315 -0.0213 0.0118 -0.0014 -0.0190 Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 101.4 [ 4;AG ] 149.1 [ 5;B3G] 151.6 [ 6;B2G] 170.0 [ 7;B3G] 170.6 [ 8;B1U] 176.6 [ 9;AU ] 191.5 [ 10;B1G] 192.6 [ 11;B3G] 195.0 [ 12;B2G] 195.7 [ 13;B3U] 207.2 [ 14;B3U] 207.7 [ 15;B1G] 220.2 [ 16;B1U] 221.2 [ 17;B2G] 227.6 [ 18;B3G] 233.8 [ 19;B3G] 237.8 [ 20;B2U] 238.4 [ 21;B3U] 239.8 [ 22;AG ] 246.6 [ 23;B2U] 247.6 [ 24;B3U] 248.0 [ 25;B1G] 268.4 [ 26;B2U] 271.6 [ 27;B1U] 280.3 [ 28;AU ] 281.5 [ 29;B1U] 290.1 [ 30;B2G] 291.2 [ 31;B3U] 297.0 [ 32;B3G] 300.1 [ 33;B2G] 305.0 [ 34;B1G] 307.3 [ 35;AU ] 307.8 [ 36;B2G] 311.1 [ 37;B1U] 325.6 [ 38;B1G] 329.9 [ 39;AG ] 334.7 [ 40;AU ] 338.0 [ 41;B1U] 344.2 [ 42;B3G] 355.0 [ 43;AU ] 357.3 [ 44;B3G] 368.1 [ 45;B1U] 371.5 [ 46;B2G] 371.7 [ 47;B1G] 372.9 [ 48;B2U] 382.6 [ 49;AG ] 389.3 [ 50;AU ] 389.7 [ 51;B3U] 395.4 [ 52;B2U] 399.7 [ 53;B3G] 419.1 [ 54;B3U] 420.0 [ 55;B1G] 426.0 [ 56;AG ] 428.9 [ 57;B2G] 429.1 [ 58;B1G] 430.3 [ 59;AU ] 436.5 [ 60;B2U] 441.0 [ 61;AG ] 450.7 [ 62;B1G] 455.2 [ 63;B2U] 456.8 [ 64;B3G] 475.5 [ 65;B2G] 476.4 [ 66;B1U] 483.3 [ 67;AG ] 487.3 [ 68;B3G] 491.5 [ 69;B3U] 494.8 [ 70;AG ] 496.7 [ 71;B2U] 497.7 [ 72;B2G] 506.1 [ 73;B1G] 515.1 [ 74;B3U] 541.3 [ 75;AU ] 542.4 [ 76;B2U] 542.6 [ 77;B3U] 545.0 [ 78;B1U] 548.6 [ 79;AG ] 580.2 [ 80;B2G] 588.0 [ 81;B2U] 600.8 [ 82;B2U] 614.1 [ 83;B1G] 615.7 [ 84;B3U] 627.6 [ 85;B3U] 628.1 [ 86;AG ] 664.1 [ 87;AU ] 665.7 [ 88;B2U] 667.7 [ 89;B1G] 681.1 [ 90;B3G] 685.5 [ 91;B2G] 690.4 [ 92;AU ] 703.1 [ 93;B3G] 705.0 [ 94;B1U] 707.4 [ 95;B3U] 711.2 [ 96;AG ] 717.0 [ 97;B1G] 720.8 [ 98;B1U] 722.3 [ 99;B3G] 728.8 [ 100;B1U] 731.2 [ 101;B3U] 738.2 [ 102;B2G] 774.2 [ 103;B2U] 797.5 [ 104;AU ] 811.4 [ 105;B1G] 815.5 [ 106;AG ] 823.7 [ 107;B2U] 837.0 [ 108;B1G] 838.5 [ 109;B3U] 842.2 [ 110;AU ] 844.4 [ 111;B1U] 858.0 [ 112;B3U] 864.7 [ 113;B1G] 868.1 [ 114;AG ] 873.8 [ 115;B1U] 885.2 [ 116;B3G] 909.3 [ 117;AU ] 911.1 [ 118;AG ] 958.7 [ 119;B3G] 961.1 [ 120;B3U] 971.2 [ 121;AG ] 984.1 [ 122;B2G] 997.6 [ 123;B2U] 1007.1 [ 124;B1G] 1009.9 [ 125;AU ] 1014.1 [ 126;B1U] 1019.3 [ 127;B2U] 1028.5 [ 128;AG ] 1054.1 [ 129;B1G] 1070.3 [ 130;B3G] 1070.7 [ 131;AG ] 1080.7 [ 132;B2G] 1086.9 [ 133;B3U] 1088.2 [ 134;B1G] 1099.4 [ 135;B2U] 1105.8 [ 136;B3U] 1168.6 [ 137;B2G] 1228.4 [ 138;B2U] 1299.5 [ 139;B3G] 1306.6 [ 140;B2G] 1311.2 [ 141;B1U] 1312.4 [ 142;AU ] 1339.5 [ 143;B3U] 1344.7 [ 144;B3G] 1349.9 [ 145;AG ] 1382.1 [ 146;B1U] 1399.6 [ 147;B3G] 1400.5 [ 148;B2U] 1406.7 [ 149;B1G] 1414.2 [ 150;B3U] 1414.9 [ 151;B2G] 1418.6 [ 152;B1G] 1425.7 [ 153;B2U] 1429.7 [ 154;AG ] 1431.8 [ 155;AU ] 1454.8 [ 156;B1U] 1462.3 [ 157;B3U] 1469.4 [ 158;B2G] 1498.4 [ 159;B1G] 1512.9 [ 160;B2U] 1528.2 [ 161;AU ] 1528.9 [ 162;AG ] 1613.9 [ 163;B1G] 1616.1 [ 164;AG ] 1644.9 [ 165;B3U] 1658.8 [ 166;B2U] 1677.2 [ 167;B3U] 1681.7 [ 168;B2U] 1684.5 [ 169;B1G] 1694.1 [ 170;AG ] 1699.8 [ 171;B3U] 1706.9 [ 172;B2U] 1723.2 [ 173;AG ] 1730.9 [ 174;B1G] ******************************************************************************* 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 : -12600.775964630000 -342884.545911051740 -33083332.63284896 E0 : 0.206274826175 5.613023380822 541.57447980 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.050517185349 1.374642498833 132.63285144 PV : 0.000018793753 0.000511404014 0.04934299 TS : 0.085972170676 2.339421697995 225.71990230 ET+PV-TS : -0.035436191574 -0.964267795148 -93.03770787 EL+E0+ET+PV-TS: -12600.605125995398 -342879.897155466082 -33082884.09607702 OTHER THERMODINAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.288352073372 7.846458822723 757.06826195 HEAT CAPACITY : 0.333342712058 9.070716341412 875.19116717 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 1736820.00 TCPU 1729001.88 EEEEEEEEEE TERMINATION DATE 16 03 2010 TIME 10:54:37.3 Tue Mar 16 10:54:37 CET 2010 total 1575140 -rw-r--r-- 1 dtoebbens dtoebbens 0 Feb 24 08:27 ERROR -rw-r--r-- 1 dtoebbens dtoebbens 7882378 Mar 16 10:54 FREQINFO.DAT lrwxrwxrwx 1 dtoebbens dtoebbens 62 Feb 24 08:27 OPTHESS.DAT -> /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.opthess lrwxrwxrwx 1 dtoebbens dtoebbens 62 Feb 24 08:27 OPTINFO.DAT -> /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.optinfo -rw-r--r-- 1 dtoebbens dtoebbens 552809 Mar 16 10:54 SCFOUT.LOG -rw-r--r-- 1 dtoebbens dtoebbens 30992 Mar 16 10:54 fort.10 -rw-r--r-- 1 dtoebbens dtoebbens 39670456 Mar 16 01:34 fort.11 -rw-r--r-- 1 dtoebbens dtoebbens 89852 Mar 15 18:08 fort.12 -rw-r--r-- 1 dtoebbens dtoebbens 39532040 Feb 24 11:46 fort.13 -rw-r--r-- 1 dtoebbens dtoebbens 12552 Mar 16 10:54 fort.19 lrwxrwxrwx 1 dtoebbens dtoebbens 57 Feb 24 08:27 fort.20 -> /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.f9 lrwxrwxrwx 1 dtoebbens dtoebbens 58 Feb 24 08:27 fort.34 -> /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP.gui -rw-r--r-- 1 dtoebbens dtoebbens 39670416 Mar 16 01:34 fort.71 -rw-r--r-- 1 dtoebbens dtoebbens 39670416 Mar 16 01:34 fort.72 -rw-r--r-- 1 dtoebbens dtoebbens 1396965952 Mar 16 01:54 fort.8 -rw-r--r-- 1 dtoebbens dtoebbens 7444916 Feb 24 11:46 fort.9 -rw-r--r-- 1 dtoebbens dtoebbens 19910824 Mar 16 00:18 fort.95 -rw-r--r-- 1 dtoebbens dtoebbens 19835208 Mar 15 18:08 fort.96 wave function binary file /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.f9 Tue Mar 16 10:54:37 CET 2010 file SCFOUT.LOG saved as /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.SCFLOG file fort.20 saved as /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.f20 geometry input file fort.34 saved as /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.gui file OPTHESS.DAT saved as /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.opthess file OPTINFO.DAT saved as /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.optinfo file FREQINFO.DAT saved as /home/dtoebbens/CRYSTAL/test_cases/Fe-Cordierite-B3LYP-FREQ.freqinfo /home/dtoebbens/scr/tmp25028 removed