Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_IR.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74459.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 74461. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------- # apfd/6-31g(d,p) nosymm p freq int=ultrafine --------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-44,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99806 7.95987 6.67955 F -2.06487 10.77546 2.82305 F 2.41995 9.55492 0.01826 O 1.04485 8.4003 4.45424 N 1.09256 11.11511 5.12331 N 2.05646 10.80895 6.01557 N 2.8004 12.35383 4.53535 N -0.52265 7.36412 6.46737 N 3.8195 4.31703 11.93881 C 3.05424 11.58002 5.62192 C 1.5573 12.0265 4.24536 C -0.15385 10.39763 5.12503 C -0.0953 9.16569 4.17813 C -1.38881 8.30464 4.35236 C -1.36095 7.08132 3.42914 C -1.51252 7.85944 5.78098 C -2.20151 7.28906 8.04414 C -0.88391 7.04202 7.75505 C 3.02489 4.78467 11.23061 C 0.11851 6.47269 8.66216 C -0.08309 6.45025 10.0494 C 0.86472 5.89577 10.89466 C 2.04432 5.35727 10.36128 C 2.26104 5.38546 8.97721 C 1.30464 5.93897 8.13959 C 0.03241 9.65512 2.74464 C 1.17528 9.36038 2.00206 C 1.31089 9.85273 0.71146 C 0.33801 10.64486 0.11671 C -0.8073 10.9466 0.84759 C -0.9397 10.4511 2.13543 H 4.0006 11.58878 6.14456 H 0.96061 12.41302 3.43109 H 0.90968 8.00757 5.3362 H -2.25272 8.92888 4.10626 H -2.73889 7.09052 8.96061 H -0.97978 6.89025 10.47556 H 0.70754 5.88343 11.96845 H 3.17744 4.97102 8.5693 H 1.46446 5.95828 7.06682 H 1.95782 8.75777 2.44633 H 0.48126 11.01423 -0.89302 H -1.60014 11.56098 0.43374 H -0.9631 11.06906 4.83244 H -0.32122 10.07022 6.1529 H -0.46833 6.48559 3.63127 H -2.24512 6.45731 3.58503 H -1.33691 7.39433 2.38203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998056 7.959866 6.679551 2 9 0 -2.064869 10.775463 2.823051 3 9 0 2.419952 9.554919 0.018262 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056458 10.808947 6.015566 7 7 0 2.800396 12.353830 4.535350 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819498 4.317034 11.938809 10 6 0 3.054239 11.580016 5.621922 11 6 0 1.557302 12.026497 4.245358 12 6 0 -0.153847 10.397631 5.125033 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755054 19 6 0 3.024892 4.784672 11.230610 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083094 6.450248 10.049401 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044317 5.357270 10.361275 24 6 0 2.261037 5.385458 8.977206 25 6 0 1.304643 5.938972 8.139586 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310887 9.852731 0.711457 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144559 33 1 0 0.960607 12.413024 3.431088 34 1 0 0.909677 8.007573 5.336198 35 1 0 -2.252717 8.928879 4.106257 36 1 0 -2.738885 7.090518 8.960614 37 1 0 -0.979775 6.890245 10.475558 38 1 0 0.707537 5.883425 11.968450 39 1 0 3.177440 4.971018 8.569304 40 1 0 1.464464 5.958275 7.066825 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963098 11.069057 4.832435 45 1 0 -0.321219 10.070219 6.152901 46 1 0 -0.468328 6.485589 3.631272 47 1 0 -2.245123 6.457314 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428645 0.000000 4 O 4.635853 4.239402 4.785593 0.000000 5 N 5.395428 3.921211 5.500694 2.796450 0.000000 6 N 5.840056 5.213311 6.137782 3.043463 1.348690 7 N 7.584627 5.393887 5.327544 4.326533 2.190162 8 N 2.554908 5.224628 7.419536 2.753807 4.299460 9 N 9.349281 12.626723 13.095557 8.966078 10.005057 10 C 7.131223 5.889503 5.992023 3.938490 2.076760 11 C 6.573741 4.087562 4.972042 3.668177 1.348108 12 C 4.055706 3.015607 5.780460 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850330 2.983422 5.903747 2.437671 3.827574 15 C 3.743946 3.809144 5.661096 2.928892 5.016114 16 C 1.739059 4.190181 7.179688 2.931374 4.221186 17 C 1.716555 6.279602 9.534499 4.965996 5.832738 18 C 2.543372 6.297451 8.779985 4.057150 5.236663 19 C 8.189621 11.510095 12.199916 7.931745 9.005974 20 C 3.981885 7.574711 9.461176 4.720220 5.918145 21 C 4.704449 8.651881 10.794812 6.031654 6.885460 22 C 6.078540 9.876473 11.580331 6.912608 7.784726 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254147 9.882932 5.570067 7.003345 25 C 4.972819 7.937934 8.959626 4.439306 5.994612 26 C 5.247967 2.379054 3.625400 2.349964 2.985553 27 C 6.423165 3.629745 2.350005 2.636647 3.581633 28 C 7.600531 4.087296 1.341356 4.023521 4.594092 29 C 7.836419 3.621490 2.352052 4.934758 5.084931 30 C 6.908816 2.348021 3.611056 4.787692 4.681838 31 C 5.576035 1.357955 4.070969 3.677108 3.674019 32 H 7.901674 6.963034 6.645793 4.664765 3.118336 33 H 6.786320 3.493540 4.684638 4.141964 2.136722 34 H 4.132463 4.777557 5.740701 0.974867 3.120189 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454829 7.190466 10.613790 6.028238 6.752947 37 H 4.430261 8.650619 11.314313 6.529603 7.126760 38 H 6.783471 10.735762 12.618210 7.931700 8.624084 39 H 7.116258 9.705298 9.731714 5.765561 7.346533 40 H 4.906163 7.326057 7.970636 3.600721 5.523456 41 H 6.566394 4.516082 2.597019 2.234500 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343863 2.557697 4.511990 5.757627 5.426001 44 H 4.149694 2.310351 6.075681 3.361125 2.076646 45 H 3.449117 3.824341 6.738943 2.745950 2.037314 46 H 4.226703 4.648138 5.551287 2.575484 5.108330 47 H 3.521456 4.388566 6.639269 3.918504 5.933088 48 H 4.641974 3.486613 4.936554 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298612 0.000000 9 N 8.963150 10.974510 7.620739 0.000000 10 C 1.321011 1.357889 5.593092 9.656065 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418197 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321680 2.944297 9.953052 4.222928 14 C 4.572492 5.829139 2.471453 10.029043 5.663970 15 C 5.680093 6.807338 3.164418 10.338890 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304428 7.762342 7.204325 18 C 5.085404 7.221907 1.375641 6.859406 6.375946 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454151 5.392643 6.629210 21 C 6.312509 8.577386 3.722811 4.832255 7.467258 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971809 9.135913 5.077330 2.592677 7.886950 24 C 6.182831 8.281256 4.238315 3.513036 7.089404 25 C 5.365943 7.508542 2.857686 4.836246 6.420366 26 C 4.015846 4.260444 4.406302 11.285829 4.595148 27 C 4.356952 4.244915 5.177545 11.452778 4.643346 28 C 5.440937 4.805860 6.533420 12.766773 5.489577 29 C 6.146262 5.339320 7.199647 13.853674 6.209655 30 C 5.909995 5.347462 6.670613 13.724924 6.173083 31 C 4.915333 4.834079 5.335646 12.505323 5.420484 32 H 2.098684 2.148336 6.197722 9.299700 1.081124 33 H 3.233184 2.146561 6.075398 12.087168 3.142762 34 H 3.102313 4.806883 1.935238 8.104419 4.176498 35 H 5.074358 6.119507 3.319103 10.931138 6.122871 36 H 6.745023 8.830008 3.347060 7.718435 8.053741 37 H 6.668318 8.912156 4.061907 5.638753 7.862888 38 H 7.843289 10.074581 5.828182 3.484072 8.845144 39 H 6.469899 8.421452 4.882188 3.491919 7.237478 40 H 4.998462 7.006868 2.506868 5.654740 6.018231 41 H 4.117828 4.243297 4.925829 10.643930 4.387664 42 H 7.088862 6.053108 8.276865 14.854366 7.027433 43 H 6.715138 6.067667 7.428275 14.636046 6.969999 44 H 3.253487 3.987830 4.073517 10.907043 4.125938 45 H 2.493577 4.192354 2.731742 9.149940 3.735658 46 H 5.545343 6.777770 2.969551 9.597044 6.505717 47 H 6.583907 7.818522 3.478092 10.542586 7.646846 48 H 6.031348 6.808138 4.165808 11.286735 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550969 1.532846 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481850 17 C 7.141616 4.730464 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168166 8.881878 8.869407 8.898386 9.239752 20 C 7.240381 5.290620 5.234933 4.919601 5.472083 21 C 8.214157 6.311596 6.468816 6.131881 6.771924 22 C 9.070758 7.388694 7.531649 7.326850 7.879910 23 C 9.062020 7.593115 7.570554 7.521996 7.913443 24 C 8.184682 6.767036 6.547793 6.575121 6.839275 25 C 7.230962 5.576232 5.297610 5.214802 5.531598 26 C 3.193877 2.500455 1.520115 2.535435 3.005741 27 C 3.505211 3.549001 2.527359 3.634970 3.696365 28 C 4.156253 4.682095 3.803579 4.789686 4.712245 29 C 4.521212 5.038490 4.344062 5.138023 5.153401 30 C 4.278125 4.361752 3.843316 4.427357 4.680956 31 C 3.628870 3.091630 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080964 2.858892 3.495455 4.821547 5.815214 34 H 4.214392 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171563 1.093883 2.160377 36 H 8.065653 5.686044 5.845256 4.953063 5.700523 37 H 8.463642 6.450739 6.754075 6.297730 7.059302 38 H 9.904826 8.243324 8.491577 8.262071 8.867542 39 H 8.432149 7.239379 6.898442 7.053105 7.174367 40 H 6.692728 5.108558 4.589654 4.584203 4.740979 41 H 3.752529 3.784670 2.716769 3.877910 3.845859 42 H 5.346539 6.082805 5.428269 6.192983 6.127207 43 H 4.971380 5.045135 4.692805 5.099408 5.394165 44 H 2.759306 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091661 2.183789 2.738426 4.175335 46 H 5.931437 4.199321 2.760640 2.162450 1.092022 47 H 6.775712 4.719232 3.508389 2.175932 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466913 4.230059 0.000000 21 C 4.716833 3.035189 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772098 2.452293 2.423571 23 C 6.315938 5.208453 4.266769 1.430084 2.799980 24 C 5.529576 4.940510 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719553 27 C 4.874146 7.224936 6.535438 10.465383 7.335698 28 C 6.135545 8.525111 7.894903 11.801509 8.721250 29 C 6.577768 8.975227 8.533341 12.848347 9.512101 30 C 5.862270 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573064 11.425796 7.716599 32 H 6.665937 7.782169 6.864780 8.550778 6.898074 33 H 5.689770 7.585129 7.137689 11.103404 7.959956 34 H 2.467149 4.186725 3.162297 7.043104 3.747516 35 H 2.120444 4.265972 4.329846 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823094 2.750181 2.726420 4.587036 2.160781 38 H 6.864262 5.083168 4.650567 2.668670 3.409651 39 H 6.173612 5.880665 4.631054 2.672180 3.408917 40 H 3.759026 4.020633 2.676387 4.598846 2.149727 41 H 4.895934 7.126892 6.261136 9.699887 6.873232 42 H 7.646578 10.047235 9.614123 13.865783 10.585782 43 H 6.504000 8.748088 8.633399 13.560298 9.826058 44 H 3.391643 5.112441 4.976443 9.814999 6.079746 45 H 2.538715 3.853193 3.471815 8.057084 4.408174 46 H 2.756637 4.808624 4.181855 8.534966 5.065018 47 H 2.706450 4.536229 4.425371 9.435345 5.600383 48 H 3.435117 5.728706 5.403585 10.204560 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412757 1.386605 0.000000 26 C 7.977725 9.013780 8.973986 7.876654 6.673364 27 C 8.649394 9.548726 9.308949 8.101326 7.027940 28 C 10.035800 10.934082 10.670805 9.443618 8.396109 29 C 10.790298 11.789636 11.654239 10.481785 9.351277 30 C 10.267179 11.368820 11.396601 10.316571 9.094495 31 C 8.909075 10.036490 10.125023 9.094803 7.838772 32 H 7.637334 8.050313 7.774282 7.037839 6.570286 33 H 8.969174 9.909019 9.949150 9.046393 8.012594 34 H 5.062128 5.946276 5.793351 4.686000 3.506293 35 H 6.794986 8.062291 8.387261 7.527015 6.153218 36 H 2.940855 4.260742 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392375 3.874572 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875541 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875034 3.398652 2.147604 1.084773 41 H 8.203459 8.986668 8.614947 7.356415 6.386351 42 H 11.869501 12.856712 12.692658 11.500961 10.393471 43 H 10.994632 12.149112 12.260670 11.226601 9.971198 44 H 7.023143 8.176451 8.499243 7.738053 6.511349 45 H 5.323871 6.427809 6.746707 6.049110 4.863902 46 H 6.429777 7.408215 7.271824 6.102355 4.875152 47 H 6.816345 7.963489 8.094871 7.108443 5.797718 48 H 7.826363 8.919512 8.902286 7.776707 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396328 2.383402 2.729630 2.396939 1.386205 32 H 5.571803 5.487121 6.306111 7.116219 7.182354 33 H 2.989777 3.377402 3.751558 3.807776 3.456929 34 H 3.193773 3.607919 4.995379 5.875814 5.633248 35 H 2.757399 4.045365 5.007738 5.056973 4.096257 36 H 7.272937 8.300264 9.595784 10.015755 9.188118 37 H 8.272615 9.085479 10.457587 11.096824 10.448995 38 H 9.988001 10.565834 11.951540 12.777780 12.312757 39 H 8.109176 8.148852 9.437208 10.568882 10.545643 40 H 5.865044 6.108171 7.455272 8.457963 8.289944 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909120 3.405645 2.147492 1.084667 2.166722 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710928 3.937416 4.861370 4.910288 3.989768 45 H 3.451608 4.469098 5.685102 6.099217 5.399133 46 H 3.329085 3.690552 4.798809 5.504716 5.269193 47 H 4.014898 4.757384 5.694863 6.019748 5.451106 48 H 2.667906 3.212603 3.980626 4.301511 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463284 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431250 4.799199 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578182 8.520033 5.223924 5.213512 37 H 9.068579 8.101724 9.159188 5.588512 6.807673 38 H 10.966560 8.792784 10.751105 6.967039 8.935993 39 H 9.400903 7.095897 9.311233 4.981605 8.066601 40 H 7.091136 6.243810 7.425378 2.739066 5.604185 41 H 3.370406 5.085713 3.914720 3.164294 4.529155 42 H 3.392303 7.889449 4.569934 6.930131 6.067627 43 H 2.136291 7.998912 4.033303 6.554386 4.565214 44 H 2.766997 5.160436 2.733251 3.624051 2.602079 45 H 4.082609 4.580855 3.813146 2.537049 3.036790 46 H 4.264394 7.233983 6.100526 2.668727 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092321 7.761385 5.618398 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296690 4.959806 4.299663 0.000000 40 H 4.747268 4.296782 4.960289 2.483225 0.000000 41 H 8.202115 8.751324 10.024765 7.301907 5.424905 42 H 11.084177 12.181399 13.848965 11.546664 9.480958 43 H 9.694809 11.092282 13.061758 11.508270 9.207601 44 H 6.002004 7.021936 8.978001 8.264038 6.083227 45 H 4.754680 5.406597 7.239350 6.639388 4.575151 46 H 5.824367 6.875287 8.441196 6.322160 3.977030 47 H 5.435227 7.019114 8.906702 7.513740 5.112045 48 H 6.733172 8.117072 9.917766 8.033318 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423493 5.905083 4.471727 0.000000 45 H 4.544801 7.154029 6.047050 1.775758 0.000000 46 H 3.528896 6.471442 6.104488 4.764008 4.385183 47 H 4.924781 6.946335 6.032742 4.946493 4.832026 48 H 3.566281 5.209164 4.607173 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705094718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161477618 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RAPFD) = -1794.24254069 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13179497D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.85D+02 9.83D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.64D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.80D-01 8.44D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.82D-03 6.96D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.28D-05 2.13D-04. 135 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.80D-08 7.32D-06. 42 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.08D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.44D-14 8.97D-09. 1 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 1.51D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 901 with 147 vectors. Isotropic polarizability for W= 0.000000 278.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03160 -24.78097 -24.76097 -19.19602 -14.45562 Alpha occ. eigenvalues -- -14.40608 -14.38419 -14.37195 -14.35152 -10.31538 Alpha occ. eigenvalues -- -10.31253 -10.30892 -10.30466 -10.28330 -10.27403 Alpha occ. eigenvalues -- -10.27063 -10.26876 -10.26617 -10.25977 -10.25689 Alpha occ. eigenvalues -- -10.25405 -10.25084 -10.25074 -10.24898 -10.24673 Alpha occ. eigenvalues -- -10.24507 -10.24464 -10.24196 -10.24091 -10.23372 Alpha occ. eigenvalues -- -10.21889 -8.04822 -5.99468 -5.99101 -5.98825 Alpha occ. eigenvalues -- -1.26451 -1.24948 -1.09923 -1.06441 -1.02138 Alpha occ. eigenvalues -- -0.92842 -0.92117 -0.90564 -0.90464 -0.86406 Alpha occ. eigenvalues -- -0.85164 -0.84889 -0.82637 -0.80339 -0.79374 Alpha occ. eigenvalues -- -0.78096 -0.76260 -0.75790 -0.69613 -0.68614 Alpha occ. eigenvalues -- -0.67266 -0.65550 -0.65210 -0.63428 -0.62673 Alpha occ. eigenvalues -- -0.61898 -0.60544 -0.58558 -0.58267 -0.56598 Alpha occ. eigenvalues -- -0.55565 -0.55332 -0.54523 -0.53292 -0.52031 Alpha occ. eigenvalues -- -0.50872 -0.50199 -0.49882 -0.49105 -0.48168 Alpha occ. eigenvalues -- -0.48039 -0.47788 -0.46740 -0.46064 -0.45943 Alpha occ. eigenvalues -- -0.45702 -0.45429 -0.44754 -0.44358 -0.44033 Alpha occ. eigenvalues -- -0.42966 -0.42349 -0.42053 -0.41268 -0.40239 Alpha occ. eigenvalues -- -0.39995 -0.39731 -0.39542 -0.38780 -0.38324 Alpha occ. eigenvalues -- -0.37382 -0.36820 -0.36506 -0.36240 -0.35893 Alpha occ. eigenvalues -- -0.34109 -0.33113 -0.32564 -0.31550 -0.30485 Alpha occ. eigenvalues -- -0.29878 -0.29389 -0.29016 -0.28005 -0.27608 Alpha occ. eigenvalues -- -0.26260 -0.25787 -0.25147 Alpha virt. eigenvalues -- -0.07411 -0.04661 -0.02954 -0.02593 -0.00938 Alpha virt. eigenvalues -- -0.00540 0.01753 0.02528 0.03810 0.06643 Alpha virt. eigenvalues -- 0.06794 0.07717 0.09174 0.09806 0.10056 Alpha virt. eigenvalues -- 0.10779 0.11818 0.12526 0.13131 0.13415 Alpha virt. eigenvalues -- 0.14336 0.14392 0.15159 0.15410 0.16085 Alpha virt. eigenvalues -- 0.16296 0.16628 0.17075 0.17204 0.17577 Alpha virt. eigenvalues -- 0.18064 0.18682 0.19031 0.19852 0.20650 Alpha virt. eigenvalues -- 0.21542 0.22289 0.22584 0.23252 0.24042 Alpha virt. eigenvalues -- 0.25140 0.25509 0.25928 0.26445 0.27753 Alpha virt. eigenvalues -- 0.28045 0.29075 0.29697 0.30831 0.31894 Alpha virt. eigenvalues -- 0.32265 0.33041 0.33464 0.34384 0.35823 Alpha virt. eigenvalues -- 0.36016 0.37704 0.38201 0.39554 0.40494 Alpha virt. eigenvalues -- 0.42462 0.43455 0.44006 0.46787 0.47084 Alpha virt. eigenvalues -- 0.48375 0.49055 0.49641 0.50218 0.50958 Alpha virt. eigenvalues -- 0.51584 0.52437 0.52725 0.53229 0.53346 Alpha virt. eigenvalues -- 0.53657 0.54306 0.54939 0.55267 0.55766 Alpha virt. eigenvalues -- 0.56233 0.56768 0.57314 0.57364 0.57805 Alpha virt. eigenvalues -- 0.58087 0.58699 0.59131 0.59410 0.59905 Alpha virt. eigenvalues -- 0.60403 0.60744 0.60966 0.61666 0.62373 Alpha virt. eigenvalues -- 0.63418 0.63670 0.64790 0.65283 0.65661 Alpha virt. eigenvalues -- 0.65956 0.66941 0.67680 0.68498 0.68577 Alpha virt. eigenvalues -- 0.69554 0.70657 0.71143 0.71808 0.73082 Alpha virt. eigenvalues -- 0.73187 0.73533 0.74187 0.74705 0.76084 Alpha virt. eigenvalues -- 0.76567 0.77086 0.77855 0.78330 0.78566 Alpha virt. eigenvalues -- 0.79127 0.79393 0.80264 0.80927 0.81310 Alpha virt. eigenvalues -- 0.81648 0.81831 0.82358 0.83102 0.83315 Alpha virt. eigenvalues -- 0.83987 0.84369 0.84914 0.85053 0.85703 Alpha virt. eigenvalues -- 0.86713 0.87096 0.87595 0.87983 0.88481 Alpha virt. eigenvalues -- 0.88880 0.89080 0.89830 0.90748 0.91519 Alpha virt. eigenvalues -- 0.92089 0.92162 0.93352 0.93824 0.94143 Alpha virt. eigenvalues -- 0.95428 0.95748 0.96240 0.97439 0.98103 Alpha virt. eigenvalues -- 0.99787 1.00404 1.00994 1.01433 1.01808 Alpha virt. eigenvalues -- 1.03877 1.05411 1.06719 1.08197 1.09568 Alpha virt. eigenvalues -- 1.10505 1.10623 1.11473 1.11950 1.13181 Alpha virt. eigenvalues -- 1.13250 1.15244 1.15950 1.17411 1.17589 Alpha virt. eigenvalues -- 1.18454 1.19630 1.20372 1.20672 1.21782 Alpha virt. eigenvalues -- 1.22551 1.23525 1.24567 1.26143 1.26340 Alpha virt. eigenvalues -- 1.27731 1.28726 1.30027 1.30308 1.30882 Alpha virt. eigenvalues -- 1.32580 1.33249 1.34220 1.35105 1.35955 Alpha virt. eigenvalues -- 1.36133 1.36276 1.37103 1.37270 1.37535 Alpha virt. eigenvalues -- 1.37871 1.38962 1.40085 1.40738 1.42752 Alpha virt. eigenvalues -- 1.43082 1.43476 1.44259 1.45635 1.46521 Alpha virt. eigenvalues -- 1.46884 1.48318 1.49152 1.50457 1.50716 Alpha virt. eigenvalues -- 1.51240 1.52134 1.52794 1.54029 1.54978 Alpha virt. eigenvalues -- 1.55926 1.56355 1.59710 1.59987 1.62487 Alpha virt. eigenvalues -- 1.62975 1.65454 1.67062 1.67942 1.69055 Alpha virt. eigenvalues -- 1.69913 1.73250 1.74851 1.74998 1.75356 Alpha virt. eigenvalues -- 1.76261 1.76972 1.77545 1.78767 1.79607 Alpha virt. eigenvalues -- 1.79671 1.80106 1.81430 1.82005 1.82624 Alpha virt. eigenvalues -- 1.83041 1.84222 1.84791 1.85658 1.86422 Alpha virt. eigenvalues -- 1.86602 1.87993 1.88813 1.89626 1.90227 Alpha virt. eigenvalues -- 1.91064 1.91609 1.92651 1.93270 1.93309 Alpha virt. eigenvalues -- 1.93817 1.93928 1.95044 1.95839 1.96020 Alpha virt. eigenvalues -- 1.96455 1.96834 1.97576 1.97778 1.98680 Alpha virt. eigenvalues -- 2.00105 2.01050 2.02047 2.03062 2.04472 Alpha virt. eigenvalues -- 2.04859 2.05789 2.06233 2.07058 2.07677 Alpha virt. eigenvalues -- 2.08929 2.09495 2.09946 2.10533 2.10872 Alpha virt. eigenvalues -- 2.11591 2.12938 2.14348 2.14974 2.16355 Alpha virt. eigenvalues -- 2.16823 2.18282 2.20149 2.22105 2.22356 Alpha virt. eigenvalues -- 2.22587 2.23568 2.25074 2.25859 2.26549 Alpha virt. eigenvalues -- 2.26999 2.28091 2.28270 2.29059 2.30263 Alpha virt. eigenvalues -- 2.30956 2.31637 2.32291 2.32627 2.32855 Alpha virt. eigenvalues -- 2.34972 2.35364 2.35805 2.36521 2.36725 Alpha virt. eigenvalues -- 2.38498 2.38860 2.39612 2.40743 2.40932 Alpha virt. eigenvalues -- 2.41014 2.42849 2.44018 2.44319 2.44917 Alpha virt. eigenvalues -- 2.47055 2.47942 2.48615 2.49305 2.49729 Alpha virt. eigenvalues -- 2.50677 2.51481 2.52324 2.52772 2.53535 Alpha virt. eigenvalues -- 2.55719 2.56194 2.56998 2.57513 2.57908 Alpha virt. eigenvalues -- 2.58883 2.59522 2.62371 2.62924 2.63719 Alpha virt. eigenvalues -- 2.63882 2.64170 2.65001 2.65092 2.65506 Alpha virt. eigenvalues -- 2.66763 2.68580 2.68948 2.69566 2.70489 Alpha virt. eigenvalues -- 2.71890 2.72847 2.74476 2.75456 2.75615 Alpha virt. eigenvalues -- 2.77491 2.77774 2.79950 2.81325 2.82760 Alpha virt. eigenvalues -- 2.83778 2.83864 2.84800 2.86311 2.87554 Alpha virt. eigenvalues -- 2.89376 2.90949 2.91450 2.93095 2.95092 Alpha virt. eigenvalues -- 2.96346 2.97147 3.02258 3.03631 3.04569 Alpha virt. eigenvalues -- 3.05670 3.07157 3.08722 3.09424 3.13004 Alpha virt. eigenvalues -- 3.14341 3.17267 3.18692 3.19016 3.21784 Alpha virt. eigenvalues -- 3.22811 3.24566 3.26954 3.28915 3.33382 Alpha virt. eigenvalues -- 3.35573 3.36419 3.38132 3.39370 3.44974 Alpha virt. eigenvalues -- 3.46655 3.48086 3.49307 3.50328 3.51159 Alpha virt. eigenvalues -- 3.52250 3.58337 3.59396 3.78589 3.80033 Alpha virt. eigenvalues -- 3.83501 3.95214 4.05364 4.06751 4.07418 Alpha virt. eigenvalues -- 4.10512 4.11956 4.13174 4.15492 4.16149 Alpha virt. eigenvalues -- 4.19333 4.23277 4.26423 4.28338 4.31403 Alpha virt. eigenvalues -- 4.35468 4.39125 4.40766 4.42579 4.44382 Alpha virt. eigenvalues -- 4.46550 4.48925 4.53672 4.64161 4.65411 Alpha virt. eigenvalues -- 4.69053 4.75729 4.87592 4.91213 5.32438 Alpha virt. eigenvalues -- 5.75676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.312862 -0.000070 0.000000 -0.000464 -0.000012 -0.000004 2 F -0.000070 9.103541 0.000000 0.000018 -0.000023 -0.000001 3 F 0.000000 0.000000 9.076582 0.000000 -0.000000 -0.000000 4 O -0.000464 0.000018 0.000000 8.217225 -0.004033 0.002770 5 N -0.000012 -0.000023 -0.000000 -0.004033 6.757648 0.280793 6 N -0.000004 -0.000001 -0.000000 0.002770 0.280793 6.788369 7 N -0.000000 -0.000000 0.000000 -0.000097 -0.076778 -0.063039 8 N -0.081761 -0.000000 0.000000 -0.017546 -0.000028 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000480 -0.115639 0.461210 11 C 0.000000 0.000030 -0.000002 0.001106 0.357180 -0.107196 12 C 0.001599 -0.006812 0.000000 -0.059351 0.252922 -0.056697 13 C 0.001092 0.001769 -0.000033 0.236747 -0.057437 -0.003020 14 C -0.059046 -0.007849 0.000000 -0.047034 0.004272 -0.000012 15 C 0.001065 -0.000110 -0.000000 -0.006407 -0.000102 0.000000 16 C 0.306656 0.000285 -0.000000 -0.011383 0.000061 -0.000059 17 C 0.310459 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084583 0.000000 0.000000 0.000558 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-0.000023 0.000000 36 H 0.002246 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.564636 -0.004456 0.000016 -0.000145 0.000000 -0.000000 38 H -0.004456 0.534819 -0.000141 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000141 0.531110 -0.004149 0.000000 0.000000 40 H -0.000145 0.000015 -0.004149 0.532127 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.494982 -0.000123 42 H -0.000000 0.000000 0.000000 0.000000 -0.000123 0.533726 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005191 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000000 45 H -0.000000 -0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000089 0.000040 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000010 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000147 -0.000969 0.000125 0.002501 -0.000252 2 F 0.000074 0.014596 0.000125 -0.000005 -0.000003 0.000060 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003348 -0.002200 0.012643 0.000188 0.000049 5 N 0.000000 -0.033651 -0.032284 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003073 0.006210 -0.000001 0.000000 -0.000000 7 N 0.000000 0.000077 -0.000186 0.000000 0.000000 -0.000000 8 N 0.000000 0.000203 0.001681 0.004580 -0.000266 0.000112 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 -0.000154 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000373 0.004268 -0.000000 0.000000 0.000001 12 C 0.000006 0.364784 0.376374 0.000476 -0.000072 0.000076 13 C -0.000136 -0.034090 -0.034536 -0.006982 0.004793 -0.008733 14 C -0.000000 0.001905 -0.009789 -0.033860 -0.031445 -0.030667 15 C 0.000001 -0.000139 0.000028 0.387361 0.382504 0.383236 16 C -0.000000 0.000270 0.005306 -0.009409 -0.003778 0.005812 17 C 0.000000 0.000002 -0.000126 -0.000004 -0.000091 0.000001 18 C -0.000000 -0.000016 0.000852 0.000047 -0.000027 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000034 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005492 -0.009051 0.005601 -0.001817 0.000034 0.008362 27 C 0.000203 -0.000033 -0.000089 0.000437 0.000013 0.000211 28 C 0.002847 0.000006 0.000001 0.000000 0.000001 -0.000098 29 C -0.029252 -0.000010 -0.000000 -0.000001 -0.000000 -0.000023 30 C 0.366084 0.000129 -0.000000 0.000004 0.000000 -0.000078 31 C -0.030493 -0.000842 0.000115 0.000044 0.000072 0.001347 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000808 -0.000133 -0.000000 0.000000 0.000000 34 H -0.000000 0.000108 0.002347 -0.000136 -0.000043 -0.000029 35 H 0.000003 0.000753 0.000188 0.004810 -0.003195 -0.003266 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000010 42 H -0.005191 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.535233 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.548820 -0.021983 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021983 0.523513 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000015 -0.000008 0.530537 -0.026567 -0.024297 47 H -0.000000 -0.000001 -0.000003 -0.026567 0.563358 -0.026759 48 H -0.000001 -0.000005 -0.000002 -0.024297 -0.026759 0.544155 Mulliken charges: 1 1 S 0.318236 2 F -0.302122 3 F -0.291376 4 O -0.574577 5 N -0.284925 6 N -0.267335 7 N -0.476862 8 N -0.520810 9 N -0.481141 10 C 0.194074 11 C 0.273330 12 C -0.116277 13 C 0.247993 14 C -0.173784 15 C -0.372336 16 C 0.060392 17 C -0.396796 18 C 0.277227 19 C 0.262919 20 C 0.066049 21 C -0.146041 22 C -0.110726 23 C 0.057923 24 C -0.106780 25 C -0.131676 26 C -0.051813 27 C -0.172457 28 C 0.365111 29 C -0.180323 30 C -0.178093 31 C 0.321539 32 H 0.144047 33 H 0.157708 34 H 0.353995 35 H 0.155675 36 H 0.180855 37 H 0.134454 38 H 0.158229 39 H 0.161033 40 H 0.158895 41 H 0.186879 42 H 0.155705 43 H 0.155118 44 H 0.161418 45 H 0.175937 46 H 0.161927 47 H 0.138782 48 H 0.150800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.318236 2 F -0.302122 3 F -0.291376 4 O -0.220582 5 N -0.284925 6 N -0.267335 7 N -0.476862 8 N -0.520810 9 N -0.481141 10 C 0.338122 11 C 0.431038 12 C 0.221078 13 C 0.247993 14 C -0.018109 15 C 0.079173 16 C 0.060392 17 C -0.215940 18 C 0.277227 19 C 0.262919 20 C 0.066049 21 C -0.011587 22 C 0.047503 23 C 0.057923 24 C 0.054252 25 C 0.027219 26 C -0.051813 27 C 0.014422 28 C 0.365111 29 C -0.024618 30 C -0.022975 31 C 0.321539 APT charges: 1 1 S -0.133973 2 F -0.487100 3 F -0.523800 4 O -0.696040 5 N -0.268458 6 N -0.245285 7 N -0.482146 8 N -0.577371 9 N -0.388285 10 C 0.229397 11 C 0.300471 12 C 0.225322 13 C 0.484361 14 C -0.023670 15 C -0.026264 16 C 0.384786 17 C -0.090686 18 C 0.191621 19 C 0.254464 20 C 0.192114 21 C -0.133190 22 C 0.020647 23 C -0.029121 24 C 0.043512 25 C -0.139490 26 C -0.023715 27 C -0.135329 28 C 0.561813 29 C -0.085803 30 C -0.034901 31 C 0.370747 32 H 0.057290 33 H 0.076359 34 H 0.433437 35 H 0.027567 36 H 0.102392 37 H 0.048973 38 H 0.054440 39 H 0.057430 40 H 0.077320 41 H 0.127330 42 H 0.071258 43 H 0.067796 44 H 0.022746 45 H 0.007029 46 H 0.039973 47 H -0.004295 48 H -0.001671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.133973 2 F -0.487100 3 F -0.523800 4 O -0.262603 5 N -0.268458 6 N -0.245285 7 N -0.482146 8 N -0.577371 9 N -0.388285 10 C 0.286687 11 C 0.376830 12 C 0.255097 13 C 0.484361 14 C 0.003898 15 C 0.007743 16 C 0.384786 17 C 0.011706 18 C 0.191621 19 C 0.254464 20 C 0.192114 21 C -0.084217 22 C 0.075087 23 C -0.029121 24 C 0.100942 25 C -0.062170 26 C -0.023715 27 C -0.007999 28 C 0.561813 29 C -0.014545 30 C 0.032894 31 C 0.370747 Electronic spatial extent (au): = 99684.1252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1494 Y= 0.2717 Z= -2.4592 Tot= 8.5167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.2952 YY= -194.8173 ZZ= -217.6223 XY= -67.2739 XZ= -63.5284 YZ= -7.7041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6164 YY= 8.0943 ZZ= -14.7107 XY= -67.2739 XZ= -63.5284 YZ= -7.7041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.6947 YYY= -4994.6113 ZZZ= -3649.6645 XYY= -722.5961 XXY= -1645.7546 XXZ= -1167.7188 XZZ= -743.1495 YZZ= -1538.8978 YYZ= -1193.7262 XYZ= -393.7169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4099.4853 YYYY= -90828.1379 ZZZZ= -54915.3358 XXXY= -1954.1683 XXXZ= -2510.8343 YYYX= -8737.1528 YYYZ= -26607.0396 ZZZX= -9648.0605 ZZZY= -23401.3465 XXYY= -15776.2370 XXZZ= -10303.7557 YYZZ= -21536.8158 XXYZ= -8266.8407 YYXZ= -3627.3413 ZZXY= -4014.6445 N-N= 3.136216147762D+03 E-N=-1.047258440333D+04 KE= 1.781321560670D+03 Exact polarizability: 293.361 -42.578 198.943 36.534 -80.861 344.207 Approx polarizability: 514.410 -97.314 293.648 30.008 -94.729 485.157 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2367 -1.1766 -0.0013 0.0009 0.0012 3.4897 Low frequencies --- 13.5220 23.9341 26.8712 Diagonal vibrational polarizability: 49.2071278 65.5041320 54.5236659 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.4971 23.9329 26.8708 Red. masses -- 8.4414 6.4353 5.1689 Frc consts -- 0.0009 0.0022 0.0022 IR Inten -- 0.1434 0.1314 0.1611 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.06 0.01 0.10 0.02 0.03 0.02 -0.01 2 9 0.01 0.08 0.06 -0.03 -0.05 -0.09 -0.02 -0.04 0.05 3 9 -0.06 0.03 -0.03 0.06 -0.02 0.04 0.00 0.18 -0.01 4 8 -0.04 -0.06 -0.05 -0.03 0.03 0.02 0.01 -0.06 -0.06 5 7 0.07 -0.11 0.06 -0.06 -0.02 0.07 0.01 -0.06 -0.02 6 7 0.04 -0.19 0.06 -0.17 -0.01 0.18 0.05 -0.08 -0.07 7 7 0.16 -0.21 0.10 0.04 -0.10 0.19 -0.03 -0.01 -0.04 8 7 -0.03 0.01 -0.03 -0.03 -0.02 -0.03 0.01 -0.07 -0.03 9 7 0.08 0.27 0.03 0.08 0.02 -0.12 -0.06 0.03 0.09 10 6 0.09 -0.25 0.09 -0.10 -0.06 0.26 0.03 -0.05 -0.09 11 6 0.14 -0.12 0.08 0.06 -0.08 0.07 -0.04 -0.02 -0.00 12 6 0.03 -0.04 0.02 -0.08 0.02 -0.03 0.02 -0.08 0.01 13 6 -0.02 -0.02 -0.01 -0.03 0.01 -0.01 0.01 -0.06 -0.02 14 6 -0.04 0.01 -0.02 -0.03 -0.01 -0.03 0.02 -0.07 -0.03 15 6 -0.08 0.04 -0.06 0.01 -0.02 -0.01 0.03 -0.07 -0.03 16 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.01 -0.06 -0.03 17 6 -0.06 -0.11 -0.06 0.02 0.11 0.02 0.03 0.04 -0.00 18 6 -0.04 -0.04 -0.04 0.00 0.04 -0.01 0.02 -0.01 -0.01 19 6 0.06 0.21 0.01 0.06 0.02 -0.10 -0.04 0.02 0.07 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 -0.00 0.00 21 6 -0.05 -0.02 -0.03 0.10 0.14 -0.02 0.07 0.19 0.02 22 6 -0.02 0.04 -0.02 0.11 0.14 -0.04 0.05 0.20 0.04 23 6 0.03 0.14 -0.00 0.04 0.02 -0.08 -0.02 0.02 0.05 24 6 0.06 0.17 0.00 -0.04 -0.09 -0.09 -0.09 -0.17 0.03 25 6 0.03 0.11 -0.01 -0.05 -0.08 -0.07 -0.07 -0.18 0.01 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.05 -0.02 28 6 -0.04 0.04 -0.01 0.03 -0.03 0.01 -0.01 0.12 0.01 29 6 -0.02 0.09 0.02 0.03 -0.06 -0.03 -0.02 0.13 0.04 30 6 -0.01 0.10 0.05 0.01 -0.07 -0.06 -0.03 0.07 0.06 31 6 -0.01 0.07 0.03 -0.01 -0.04 -0.06 -0.02 0.00 0.03 32 1 0.09 -0.32 0.10 -0.16 -0.07 0.36 0.05 -0.06 -0.13 33 1 0.17 -0.07 0.08 0.16 -0.09 -0.01 -0.08 0.01 0.04 34 1 -0.03 -0.05 -0.04 -0.05 0.02 0.01 0.03 -0.07 -0.06 35 1 -0.03 0.04 0.00 -0.03 -0.03 -0.04 0.01 -0.08 -0.04 36 1 -0.06 -0.15 -0.07 0.04 0.16 0.05 0.04 0.08 0.01 37 1 -0.09 -0.09 -0.05 0.15 0.23 0.00 0.13 0.33 0.00 38 1 -0.04 0.02 -0.02 0.18 0.22 -0.03 0.11 0.34 0.05 39 1 0.10 0.24 0.02 -0.09 -0.18 -0.12 -0.15 -0.31 0.04 40 1 0.05 0.13 -0.01 -0.12 -0.16 -0.08 -0.12 -0.32 0.00 41 1 -0.05 -0.03 -0.05 0.01 0.01 0.04 0.01 0.04 -0.05 42 1 -0.02 0.12 0.03 0.05 -0.08 -0.04 -0.03 0.18 0.06 43 1 0.01 0.14 0.07 0.01 -0.09 -0.09 -0.04 0.08 0.09 44 1 0.07 0.01 0.03 -0.04 0.03 -0.10 0.00 -0.08 0.05 45 1 -0.00 -0.06 0.01 -0.17 0.03 -0.04 0.06 -0.10 0.01 46 1 -0.10 0.01 -0.09 0.01 -0.01 0.01 0.03 -0.07 -0.02 47 1 -0.10 0.06 -0.07 0.02 -0.04 -0.02 0.03 -0.07 -0.05 48 1 -0.09 0.07 -0.05 0.01 -0.03 -0.01 0.06 -0.06 -0.03 4 5 6 A A A Frequencies -- 32.6588 36.8791 49.0210 Red. masses -- 8.5566 7.6158 6.5626 Frc consts -- 0.0054 0.0061 0.0093 IR Inten -- 1.0467 1.0301 0.1248 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.03 0.07 0.04 0.07 0.04 0.06 0.22 0.01 2 9 0.01 -0.04 -0.06 -0.13 -0.18 -0.09 0.04 0.00 0.07 3 9 0.21 0.07 0.21 0.08 0.27 0.05 -0.04 -0.02 -0.06 4 8 -0.09 -0.09 0.05 -0.01 0.02 -0.04 0.03 -0.08 -0.04 5 7 -0.02 -0.03 -0.05 -0.01 -0.03 -0.05 -0.02 -0.08 0.04 6 7 0.05 -0.04 -0.13 -0.06 -0.04 0.00 0.03 -0.10 -0.02 7 7 -0.07 0.00 -0.15 0.10 -0.18 -0.06 -0.12 0.09 0.10 8 7 -0.10 -0.02 0.02 0.03 0.03 0.03 -0.03 -0.13 -0.05 9 7 0.16 0.11 -0.16 -0.07 -0.14 0.03 0.05 0.10 -0.02 10 6 0.01 -0.02 -0.18 0.01 -0.13 -0.00 -0.04 0.00 0.02 11 6 -0.09 -0.00 -0.06 0.09 -0.11 -0.08 -0.11 0.04 0.11 12 6 -0.01 -0.03 0.02 -0.03 0.02 -0.07 0.01 -0.12 0.03 13 6 -0.05 -0.05 0.04 -0.03 -0.01 -0.04 0.03 -0.08 -0.02 14 6 -0.09 0.01 0.04 -0.00 -0.03 0.00 0.03 -0.10 -0.06 15 6 -0.16 0.02 0.03 0.02 -0.06 0.04 0.09 -0.12 -0.03 16 6 -0.10 0.01 0.04 0.02 0.02 0.02 0.00 -0.05 -0.05 17 6 -0.07 0.00 0.05 0.05 0.10 0.05 0.02 0.21 0.02 18 6 -0.08 -0.02 0.03 0.04 0.07 0.04 -0.02 0.01 -0.01 19 6 0.10 0.07 -0.12 -0.04 -0.08 0.03 0.02 0.06 -0.02 20 6 -0.05 -0.03 -0.01 0.03 0.06 0.04 -0.04 -0.02 -0.02 21 6 -0.00 -0.04 -0.00 -0.04 -0.08 0.03 -0.08 -0.13 -0.02 22 6 0.04 -0.01 -0.04 -0.06 -0.12 0.03 -0.07 -0.12 -0.03 23 6 0.04 0.03 -0.08 -0.01 -0.02 0.04 -0.01 0.01 -0.02 24 6 -0.01 0.03 -0.09 0.07 0.13 0.05 0.03 0.10 -0.01 25 6 -0.06 0.00 -0.05 0.09 0.17 0.06 0.01 0.08 -0.01 26 6 0.00 -0.05 0.04 -0.04 -0.02 -0.05 0.02 -0.03 -0.00 27 6 0.06 -0.02 0.11 0.01 0.09 -0.01 0.00 -0.04 -0.03 28 6 0.15 0.03 0.14 0.02 0.14 0.01 -0.02 -0.01 -0.02 29 6 0.19 0.05 0.10 -0.03 0.07 -0.01 -0.01 0.03 0.02 30 6 0.14 0.02 0.03 -0.08 -0.05 -0.05 0.01 0.04 0.05 31 6 0.05 -0.03 0.00 -0.09 -0.09 -0.06 0.03 0.00 0.04 32 1 0.05 -0.03 -0.25 -0.01 -0.16 0.03 -0.02 0.01 -0.01 33 1 -0.15 0.01 -0.01 0.14 -0.12 -0.13 -0.16 0.08 0.17 34 1 -0.12 -0.09 0.05 0.02 0.05 -0.02 0.02 -0.12 -0.06 35 1 -0.07 0.05 0.05 -0.02 -0.06 -0.01 0.03 -0.12 -0.10 36 1 -0.06 0.02 0.06 0.05 0.14 0.06 0.03 0.37 0.06 37 1 -0.00 -0.07 0.03 -0.08 -0.18 0.03 -0.13 -0.24 -0.02 38 1 0.08 -0.02 -0.03 -0.12 -0.24 0.02 -0.11 -0.20 -0.03 39 1 -0.01 0.06 -0.12 0.11 0.22 0.06 0.07 0.19 -0.01 40 1 -0.10 0.01 -0.06 0.15 0.28 0.07 0.05 0.15 0.00 41 1 0.03 -0.03 0.14 0.05 0.16 0.01 -0.00 -0.07 -0.07 42 1 0.26 0.10 0.13 -0.02 0.10 0.00 -0.02 0.05 0.03 43 1 0.17 0.03 -0.00 -0.12 -0.11 -0.06 0.02 0.07 0.08 44 1 -0.03 -0.04 0.03 -0.00 0.03 -0.12 -0.02 -0.14 0.08 45 1 0.02 -0.01 0.03 -0.08 0.06 -0.07 0.04 -0.17 0.02 46 1 -0.18 -0.02 0.01 0.03 -0.04 0.06 0.08 -0.12 0.04 47 1 -0.18 0.05 0.04 0.03 -0.07 0.06 0.08 -0.11 -0.07 48 1 -0.16 0.03 0.03 0.01 -0.09 0.03 0.16 -0.14 -0.03 7 8 9 A A A Frequencies -- 64.2399 69.7195 79.8287 Red. masses -- 8.3033 5.1154 5.8384 Frc consts -- 0.0202 0.0146 0.0219 IR Inten -- 2.0864 0.1702 0.2968 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.11 0.03 0.00 -0.02 0.01 -0.06 -0.04 -0.09 2 9 -0.03 -0.03 0.01 0.05 0.08 0.05 0.02 -0.04 0.10 3 9 -0.02 0.06 -0.01 -0.03 -0.05 -0.02 -0.04 0.03 -0.01 4 8 0.03 0.06 0.03 -0.01 -0.04 -0.01 0.08 0.05 0.07 5 7 0.04 0.06 -0.03 -0.04 -0.03 -0.05 0.02 0.02 0.03 6 7 -0.03 0.19 0.09 -0.12 0.17 0.10 0.03 0.05 0.03 7 7 0.11 -0.08 -0.13 -0.01 -0.10 -0.12 0.04 -0.07 -0.09 8 7 -0.01 -0.10 -0.01 -0.00 -0.03 -0.01 -0.03 0.05 0.05 9 7 0.12 0.32 0.09 -0.03 -0.07 0.01 0.08 -0.04 -0.24 10 6 0.02 0.10 0.02 -0.10 0.12 0.05 0.04 -0.01 -0.05 11 6 0.12 -0.10 -0.16 0.02 -0.18 -0.18 0.02 -0.05 -0.04 12 6 0.03 0.07 -0.01 -0.03 -0.05 -0.02 0.02 -0.00 0.06 13 6 0.02 0.05 0.02 -0.02 -0.06 -0.02 0.06 0.00 0.05 14 6 0.03 0.04 0.03 -0.02 -0.06 -0.02 0.09 -0.06 -0.01 15 6 0.04 0.04 0.02 -0.00 -0.07 -0.01 0.27 -0.11 0.06 16 6 0.03 0.02 0.02 -0.01 -0.04 -0.01 -0.01 -0.00 -0.01 17 6 -0.02 -0.04 -0.01 0.02 0.03 0.02 -0.10 0.03 -0.03 18 6 -0.04 -0.13 -0.02 0.02 0.01 0.00 -0.08 0.06 0.04 19 6 0.04 0.11 0.05 -0.00 -0.02 0.01 0.01 0.00 -0.12 20 6 -0.08 -0.21 -0.03 0.03 0.03 0.01 -0.09 0.07 0.04 21 6 -0.09 -0.20 -0.03 0.02 0.02 0.01 -0.05 0.06 0.05 22 6 -0.07 -0.13 -0.01 0.02 0.01 0.01 -0.02 0.04 0.01 23 6 -0.04 -0.09 0.01 0.02 0.02 0.01 -0.04 0.04 -0.04 24 6 -0.06 -0.16 0.01 0.03 0.04 0.01 -0.09 0.05 -0.05 25 6 -0.08 -0.22 -0.01 0.04 0.05 0.01 -0.11 0.06 -0.01 26 6 0.00 0.02 0.01 -0.02 -0.04 -0.01 0.04 0.01 0.06 27 6 0.00 0.05 0.00 -0.05 -0.09 -0.04 0.03 0.03 0.03 28 6 -0.02 0.03 -0.01 0.00 0.00 0.01 -0.02 0.01 0.02 29 6 -0.06 -0.01 -0.01 0.09 0.16 0.08 -0.07 -0.04 0.03 30 6 -0.06 -0.04 -0.01 0.10 0.19 0.09 -0.06 -0.06 0.06 31 6 -0.03 -0.02 0.01 0.04 0.07 0.04 0.00 -0.03 0.07 32 1 -0.02 0.16 0.09 -0.15 0.24 0.14 0.06 -0.00 -0.07 33 1 0.19 -0.22 -0.26 0.09 -0.35 -0.31 0.02 -0.09 -0.05 34 1 0.02 0.02 0.01 -0.03 -0.07 -0.02 0.08 0.06 0.08 35 1 0.03 0.03 0.03 -0.02 -0.07 -0.03 0.07 -0.13 -0.13 36 1 -0.04 -0.03 -0.02 0.03 0.06 0.03 -0.14 0.03 -0.05 37 1 -0.10 -0.20 -0.04 0.02 0.01 0.01 -0.03 0.05 0.08 38 1 -0.07 -0.09 -0.01 0.00 -0.00 0.00 0.02 0.03 0.01 39 1 -0.05 -0.14 0.02 0.04 0.05 0.01 -0.11 0.04 -0.08 40 1 -0.08 -0.25 -0.01 0.05 0.06 0.01 -0.15 0.07 -0.01 41 1 0.03 0.08 0.00 -0.09 -0.18 -0.07 0.06 0.06 0.02 42 1 -0.08 -0.03 -0.02 0.13 0.24 0.11 -0.11 -0.06 0.02 43 1 -0.09 -0.07 -0.01 0.16 0.29 0.14 -0.09 -0.09 0.07 44 1 0.02 0.06 -0.01 -0.06 -0.08 0.01 0.00 -0.02 0.07 45 1 0.04 0.09 0.00 0.02 -0.06 -0.01 0.05 -0.01 0.06 46 1 0.04 0.05 0.02 -0.01 -0.07 0.01 0.27 -0.06 0.21 47 1 0.05 0.03 0.03 -0.00 -0.07 -0.01 0.28 -0.15 -0.01 48 1 0.03 0.04 0.02 0.02 -0.08 -0.01 0.39 -0.17 0.05 10 11 12 A A A Frequencies -- 86.8270 108.4106 140.5682 Red. masses -- 6.1357 5.8239 5.6670 Frc consts -- 0.0273 0.0403 0.0660 IR Inten -- 0.0956 0.1237 2.6365 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 -0.00 -0.01 -0.04 0.02 0.06 -0.00 -0.05 2 9 -0.00 -0.11 0.03 -0.01 0.00 -0.10 0.03 0.06 -0.01 3 9 0.00 0.11 -0.06 -0.01 -0.02 -0.09 0.02 0.02 -0.01 4 8 0.00 -0.18 -0.08 0.01 0.04 -0.05 0.01 -0.00 -0.03 5 7 0.16 -0.08 -0.06 -0.01 0.01 -0.07 -0.05 0.01 0.04 6 7 0.10 0.09 0.06 -0.04 -0.08 -0.07 -0.04 0.01 0.03 7 7 0.03 0.19 0.12 0.01 0.06 0.10 -0.04 -0.06 -0.04 8 7 -0.02 0.04 0.03 0.03 0.11 0.11 0.05 -0.08 -0.00 9 7 0.02 -0.03 -0.08 0.17 0.07 -0.08 0.23 -0.08 -0.23 10 6 0.02 0.25 0.16 -0.03 -0.05 0.03 -0.03 -0.02 -0.02 11 6 0.11 -0.02 -0.02 0.02 0.09 0.03 -0.05 -0.04 -0.00 12 6 0.16 -0.09 -0.03 -0.03 0.05 -0.13 -0.03 -0.03 0.03 13 6 0.05 -0.09 -0.03 -0.01 -0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.02 0.03 0.01 0.01 -0.02 15 6 -0.17 0.02 0.01 0.05 -0.11 0.15 -0.13 0.14 -0.19 16 6 -0.02 0.02 0.02 0.03 0.06 0.07 0.06 -0.08 -0.04 17 6 -0.05 -0.01 0.01 -0.03 -0.03 0.04 0.03 0.05 -0.01 18 6 -0.04 0.02 0.03 -0.01 0.05 0.08 0.02 -0.00 0.02 19 6 -0.00 0.00 -0.04 0.04 -0.02 0.01 0.01 -0.02 0.06 20 6 -0.03 0.03 0.02 -0.04 -0.01 0.09 -0.02 0.01 0.09 21 6 -0.02 0.03 0.03 -0.03 -0.04 0.09 -0.06 0.02 0.09 22 6 -0.01 0.02 0.01 -0.03 -0.08 0.08 -0.08 0.01 0.13 23 6 -0.02 0.02 -0.01 -0.04 -0.08 0.06 -0.07 0.00 0.16 24 6 -0.03 0.03 -0.01 -0.08 -0.09 0.05 -0.05 -0.01 0.17 25 6 -0.04 0.03 0.01 -0.07 -0.06 0.07 -0.01 -0.01 0.13 26 6 0.02 -0.08 -0.03 -0.03 -0.04 -0.09 0.02 0.04 -0.00 27 6 0.02 -0.02 -0.05 -0.04 -0.06 -0.10 0.02 0.04 -0.01 28 6 -0.01 0.03 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.05 -0.00 -0.01 0.08 0.15 -0.02 -0.02 -0.04 -0.05 30 6 -0.05 -0.06 0.01 0.08 0.15 -0.02 -0.01 -0.03 -0.04 31 6 -0.01 -0.09 -0.00 0.01 0.03 -0.07 0.02 0.02 -0.01 32 1 -0.04 0.40 0.27 -0.04 -0.11 0.06 -0.02 -0.02 -0.04 33 1 0.14 -0.12 -0.09 0.04 0.17 0.05 -0.06 -0.05 -0.00 34 1 0.00 -0.15 -0.06 0.07 0.13 -0.00 0.02 -0.02 -0.04 35 1 0.02 0.09 0.06 -0.01 -0.07 -0.01 0.02 0.08 0.11 36 1 -0.06 -0.04 -0.00 -0.06 -0.09 0.01 0.01 0.11 -0.01 37 1 -0.01 0.03 0.04 -0.02 -0.03 0.11 -0.07 0.02 0.07 38 1 0.01 0.02 0.01 -0.02 -0.08 0.08 -0.12 0.03 0.12 39 1 -0.04 0.03 -0.02 -0.09 -0.11 0.03 -0.04 -0.02 0.20 40 1 -0.05 0.03 0.01 -0.09 -0.05 0.07 0.02 -0.02 0.14 41 1 0.05 -0.01 -0.08 -0.07 -0.12 -0.13 0.03 0.06 0.00 42 1 -0.07 0.02 -0.01 0.14 0.24 0.02 -0.04 -0.08 -0.06 43 1 -0.08 -0.08 0.03 0.13 0.23 0.01 -0.02 -0.05 -0.05 44 1 0.15 -0.08 0.02 0.01 0.06 -0.20 -0.05 -0.05 0.05 45 1 0.21 -0.09 -0.02 -0.11 0.09 -0.12 -0.01 -0.07 0.02 46 1 -0.22 -0.07 -0.03 0.06 -0.08 0.24 -0.09 0.12 -0.42 47 1 -0.23 0.10 0.05 0.06 -0.11 0.19 -0.10 0.11 -0.13 48 1 -0.19 0.02 0.01 0.08 -0.21 0.12 -0.31 0.29 -0.15 13 14 15 A A A Frequencies -- 154.7161 161.3984 176.8515 Red. masses -- 8.7785 7.6640 7.6140 Frc consts -- 0.1238 0.1176 0.1403 IR Inten -- 5.3321 0.8024 1.2265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 0.00 -0.02 0.07 0.07 0.01 -0.04 -0.02 2 9 0.17 0.31 0.09 0.08 0.25 -0.01 -0.18 0.11 -0.12 3 9 0.11 0.18 0.05 0.08 0.12 0.04 0.01 -0.12 0.25 4 8 -0.02 -0.07 -0.08 -0.02 0.01 -0.04 -0.08 -0.01 -0.08 5 7 -0.04 -0.06 0.02 0.02 -0.01 -0.06 0.14 -0.09 -0.07 6 7 -0.04 -0.01 0.03 -0.00 -0.01 -0.03 0.13 -0.00 -0.02 7 7 -0.08 -0.05 -0.03 0.02 0.03 0.03 0.05 0.10 0.04 8 7 0.04 0.18 0.04 -0.07 -0.16 -0.02 0.01 -0.04 -0.06 9 7 0.02 0.17 0.10 -0.02 -0.21 -0.07 0.08 0.04 -0.05 10 6 -0.06 -0.00 0.00 -0.00 0.01 0.02 0.08 0.11 0.04 11 6 -0.07 -0.09 -0.01 0.04 0.01 -0.02 0.10 -0.02 -0.03 12 6 -0.02 -0.10 0.03 0.00 0.02 -0.05 0.07 -0.01 0.03 13 6 -0.01 -0.04 -0.04 -0.03 0.01 -0.03 -0.09 0.02 -0.00 14 6 -0.02 -0.02 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 -0.05 15 6 -0.03 -0.09 0.07 0.08 -0.12 0.14 0.18 -0.06 -0.06 16 6 -0.01 0.05 0.01 -0.03 0.00 0.04 -0.02 -0.08 -0.06 17 6 0.05 0.09 0.04 -0.07 -0.17 -0.01 0.07 0.08 0.00 18 6 0.06 0.17 0.05 -0.08 -0.22 -0.03 0.05 0.05 -0.03 19 6 -0.01 -0.06 -0.02 0.04 0.06 0.04 -0.03 -0.03 0.03 20 6 0.05 0.10 0.02 -0.06 -0.15 -0.01 0.04 0.05 -0.01 21 6 0.04 -0.00 0.01 -0.02 -0.03 0.00 -0.01 0.03 -0.02 22 6 -0.01 -0.14 -0.03 0.04 0.14 0.05 -0.06 -0.03 0.01 23 6 -0.04 -0.16 -0.05 0.07 0.18 0.08 -0.06 -0.06 0.04 24 6 -0.04 -0.12 -0.05 0.07 0.12 0.08 -0.02 -0.04 0.05 25 6 0.00 0.02 -0.02 0.00 -0.05 0.03 0.04 0.01 0.02 26 6 -0.00 0.00 -0.03 -0.04 0.00 -0.05 -0.17 0.07 0.02 27 6 0.01 0.01 -0.03 -0.04 -0.01 -0.05 -0.15 0.03 0.10 28 6 0.01 -0.01 -0.03 -0.01 0.00 -0.04 -0.05 -0.02 0.11 29 6 -0.08 -0.18 -0.12 -0.04 -0.09 -0.10 0.01 -0.01 0.03 30 6 -0.06 -0.14 -0.10 -0.03 -0.06 -0.10 -0.03 0.03 -0.04 31 6 0.03 0.04 -0.02 -0.00 0.05 -0.06 -0.14 0.07 -0.03 32 1 -0.06 0.04 -0.00 -0.02 0.02 0.05 0.05 0.19 0.09 33 1 -0.08 -0.13 -0.02 0.06 0.02 -0.03 0.10 -0.07 -0.05 34 1 0.02 -0.01 -0.05 -0.02 -0.02 -0.05 -0.05 -0.04 -0.09 35 1 -0.01 -0.02 -0.06 -0.03 -0.07 -0.05 -0.08 -0.14 -0.09 36 1 0.05 0.05 0.04 -0.07 -0.17 -0.01 0.09 0.14 0.03 37 1 0.06 0.03 0.04 -0.06 -0.07 -0.02 -0.00 0.05 -0.04 38 1 -0.01 -0.19 -0.03 0.04 0.21 0.05 -0.10 -0.04 0.00 39 1 -0.07 -0.15 -0.08 0.10 0.16 0.10 -0.02 -0.07 0.07 40 1 -0.00 0.07 -0.02 0.00 -0.12 0.03 0.08 0.02 0.03 41 1 0.03 0.05 -0.01 -0.04 0.01 -0.03 -0.20 0.01 0.15 42 1 -0.13 -0.27 -0.15 -0.04 -0.13 -0.12 0.07 -0.04 0.03 43 1 -0.08 -0.18 -0.12 -0.03 -0.06 -0.12 0.01 0.04 -0.12 44 1 -0.05 -0.11 0.10 0.02 0.03 -0.04 0.10 0.06 0.10 45 1 0.04 -0.15 0.02 0.01 0.02 -0.04 0.14 -0.00 0.04 46 1 -0.08 -0.13 0.17 0.04 -0.11 0.32 0.21 0.03 0.02 47 1 -0.08 -0.03 0.05 0.05 -0.08 0.10 0.22 -0.15 -0.15 48 1 0.06 -0.16 0.05 0.23 -0.23 0.11 0.25 -0.05 -0.06 16 17 18 A A A Frequencies -- 195.4164 206.4792 225.8749 Red. masses -- 4.7212 4.2630 1.4435 Frc consts -- 0.1062 0.1071 0.0434 IR Inten -- 1.1566 3.8548 0.0857 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.03 -0.04 -0.02 -0.03 -0.03 -0.02 0.02 2 9 0.08 0.03 0.16 -0.02 0.05 -0.08 0.01 -0.01 -0.00 3 9 0.02 0.09 0.06 0.00 -0.00 -0.02 -0.01 0.00 -0.04 4 8 -0.02 0.04 0.11 0.01 0.01 -0.02 -0.02 -0.00 0.03 5 7 0.01 0.04 -0.17 0.02 -0.01 0.01 0.00 0.02 -0.03 6 7 -0.07 -0.04 -0.12 0.03 0.01 0.01 -0.01 0.00 -0.02 7 7 0.08 0.07 0.08 0.00 0.01 -0.00 0.02 0.01 0.01 8 7 -0.00 -0.06 -0.02 -0.05 -0.08 0.09 -0.04 -0.05 -0.02 9 7 0.00 0.02 0.01 -0.07 -0.03 0.16 0.02 0.00 0.02 10 6 -0.02 -0.03 0.03 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 0.10 0.11 -0.06 0.01 -0.01 0.00 0.02 0.02 -0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.02 -0.01 0.03 -0.02 13 6 -0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 14 6 -0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 0.00 0.03 -0.11 0.05 0.06 -0.13 0.01 0.02 -0.05 16 6 -0.00 -0.07 -0.03 -0.00 -0.10 0.01 -0.04 -0.05 -0.02 17 6 0.02 0.06 0.01 -0.09 0.09 0.06 0.00 0.04 0.03 18 6 0.01 0.02 0.00 -0.09 0.01 0.11 -0.01 0.00 0.01 19 6 -0.01 -0.01 -0.01 0.12 -0.02 -0.04 0.02 -0.02 0.01 20 6 0.01 0.02 0.00 -0.08 -0.01 0.12 0.01 0.01 0.01 21 6 0.00 0.01 0.00 0.04 -0.06 0.14 0.02 0.00 0.02 22 6 -0.00 -0.01 -0.00 0.15 -0.04 0.04 0.01 -0.02 0.01 23 6 -0.01 -0.02 -0.01 0.13 -0.00 -0.06 0.01 -0.03 0.01 24 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.00 0.01 -0.00 -0.11 0.01 0.03 0.01 0.01 0.02 26 6 -0.02 -0.11 -0.00 -0.01 0.03 -0.02 0.02 0.02 0.01 27 6 -0.04 -0.15 -0.01 -0.01 0.04 -0.02 0.03 0.03 0.01 28 6 -0.03 -0.05 0.03 0.00 0.02 -0.03 0.01 0.01 -0.01 29 6 -0.04 -0.04 0.06 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.03 -0.04 0.07 0.01 0.02 -0.05 0.00 -0.00 -0.00 31 6 -0.00 -0.05 0.06 -0.00 0.03 -0.04 0.02 0.01 0.00 32 1 -0.07 -0.09 0.12 0.02 0.04 -0.00 -0.01 -0.02 0.02 33 1 0.18 0.18 -0.09 -0.00 -0.03 -0.00 0.04 0.04 -0.02 34 1 -0.06 0.05 0.11 0.04 0.03 -0.01 -0.05 -0.03 0.01 35 1 -0.03 -0.04 0.02 0.00 -0.04 0.05 -0.01 -0.01 -0.03 36 1 0.02 0.12 0.02 -0.12 0.19 0.06 0.02 0.08 0.05 37 1 0.01 0.01 0.01 0.05 -0.13 0.24 0.02 0.00 0.03 38 1 -0.00 -0.02 -0.00 0.24 -0.08 0.05 0.01 -0.02 0.01 39 1 -0.01 -0.01 -0.01 -0.04 0.05 -0.19 -0.00 -0.01 0.00 40 1 -0.00 0.02 -0.00 -0.20 0.03 0.02 0.01 0.01 0.02 41 1 -0.05 -0.17 -0.02 -0.00 0.04 -0.02 0.04 0.04 0.01 42 1 -0.02 0.01 0.08 0.01 -0.01 -0.06 -0.02 -0.02 -0.02 43 1 -0.02 0.00 0.10 0.01 0.01 -0.06 -0.01 -0.01 -0.00 44 1 0.02 0.13 -0.28 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 -0.12 0.26 -0.12 0.03 -0.03 0.01 -0.02 0.05 -0.01 46 1 0.16 0.18 -0.35 0.22 0.22 -0.39 -0.27 -0.28 0.31 47 1 0.16 -0.15 0.05 0.22 -0.14 -0.00 -0.26 0.29 -0.46 48 1 -0.29 0.10 -0.09 -0.24 0.19 -0.09 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 232.8626 258.5353 279.1740 Red. masses -- 3.6074 5.7163 7.7667 Frc consts -- 0.1152 0.2251 0.3566 IR Inten -- 1.0883 0.0518 0.8655 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 0.00 0.03 -0.04 -0.12 0.11 -0.11 2 9 0.05 -0.02 -0.03 0.02 -0.01 0.07 0.01 -0.07 0.05 3 9 -0.02 0.02 -0.12 -0.06 -0.14 -0.02 0.02 0.04 0.02 4 8 -0.06 -0.02 0.05 -0.07 -0.09 -0.04 -0.11 -0.06 0.01 5 7 0.02 -0.01 0.02 -0.01 -0.07 -0.18 0.00 -0.04 0.04 6 7 0.03 0.01 0.01 -0.09 -0.07 -0.10 0.02 -0.01 0.03 7 7 0.01 0.01 -0.01 -0.00 0.02 0.05 -0.04 -0.01 -0.01 8 7 -0.09 -0.05 -0.05 0.01 0.07 0.01 -0.07 0.23 -0.04 9 7 0.04 0.04 -0.04 0.02 -0.04 0.03 0.16 -0.12 0.12 10 6 0.02 0.02 -0.00 -0.08 -0.01 0.04 -0.00 0.01 -0.01 11 6 0.01 -0.01 0.01 0.04 -0.02 -0.10 -0.04 -0.04 0.02 12 6 0.00 0.01 0.02 -0.03 -0.02 -0.07 -0.00 -0.01 0.02 13 6 -0.03 0.01 0.01 -0.03 -0.02 -0.03 -0.04 0.03 -0.02 14 6 -0.07 -0.01 -0.01 -0.03 -0.01 -0.04 -0.06 0.09 -0.08 15 6 0.12 0.01 -0.03 -0.03 -0.08 0.04 0.14 0.09 -0.07 16 6 -0.12 -0.03 0.00 0.01 0.05 -0.01 -0.09 0.18 -0.06 17 6 0.03 -0.00 0.08 -0.02 -0.01 -0.04 -0.09 -0.02 -0.14 18 6 0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.04 0.07 -0.06 19 6 -0.05 -0.03 0.02 0.04 0.01 0.03 0.15 -0.06 0.17 20 6 0.05 0.03 -0.04 -0.01 -0.02 0.00 0.02 -0.02 -0.05 21 6 0.01 0.05 -0.04 0.01 -0.04 0.01 0.07 -0.07 -0.03 22 6 -0.05 -0.00 -0.01 0.03 -0.00 0.01 0.08 -0.03 0.03 23 6 -0.06 -0.05 0.02 0.04 0.01 0.03 0.13 -0.04 0.14 24 6 0.00 -0.02 0.03 0.01 -0.01 0.02 0.07 -0.06 0.12 25 6 0.06 0.02 -0.01 -0.01 -0.03 0.02 0.07 -0.08 0.06 26 6 0.05 0.02 -0.01 0.07 0.13 0.06 -0.01 -0.04 -0.02 27 6 0.07 0.06 -0.01 0.18 0.32 0.16 -0.05 -0.14 -0.04 28 6 0.03 0.03 -0.04 0.06 0.10 0.07 -0.02 -0.05 -0.01 29 6 0.01 0.01 -0.04 -0.03 -0.04 0.02 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.02 31 6 0.05 0.00 -0.02 0.04 0.07 0.06 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.01 -0.14 0.00 0.14 0.01 0.04 -0.03 33 1 -0.00 -0.02 0.01 0.11 -0.00 -0.15 -0.07 -0.07 0.03 34 1 -0.13 -0.06 0.02 -0.06 -0.04 -0.01 -0.18 -0.05 0.01 35 1 -0.08 -0.05 -0.06 -0.05 -0.04 -0.05 -0.06 0.05 -0.18 36 1 0.10 0.01 0.12 -0.04 -0.04 -0.06 -0.13 -0.12 -0.18 37 1 0.02 0.08 -0.07 0.00 -0.05 0.02 0.07 -0.09 -0.01 38 1 -0.09 -0.00 -0.02 0.02 0.01 0.01 0.01 0.03 0.02 39 1 0.01 -0.03 0.07 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.10 0.03 0.00 -0.00 -0.05 0.02 0.16 -0.13 0.07 41 1 0.09 0.07 -0.02 0.22 0.40 0.21 -0.07 -0.18 -0.05 42 1 -0.01 -0.02 -0.05 -0.13 -0.23 -0.07 0.04 0.07 0.06 43 1 0.00 -0.02 -0.02 -0.05 -0.08 -0.02 0.01 0.02 0.03 44 1 0.01 0.03 0.04 -0.03 -0.03 -0.09 0.02 0.03 0.04 45 1 0.01 -0.01 0.02 0.02 0.06 -0.04 -0.02 -0.04 -0.00 46 1 0.40 0.34 -0.26 0.07 0.04 -0.05 0.21 0.21 0.01 47 1 0.40 -0.33 0.17 0.07 -0.17 0.22 0.21 -0.03 -0.16 48 1 -0.25 0.03 -0.03 -0.23 -0.15 0.02 0.21 0.10 -0.06 22 23 24 A A A Frequencies -- 287.8023 295.2206 311.6124 Red. masses -- 5.7793 4.5598 7.0560 Frc consts -- 0.2820 0.2341 0.4037 IR Inten -- 0.3675 0.7149 4.3565 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.08 0.10 -0.04 -0.08 -0.08 0.03 0.01 -0.05 2 9 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.00 0.05 -0.08 3 9 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.10 4 8 -0.01 -0.02 -0.03 -0.04 0.02 0.06 0.03 0.25 0.30 5 7 0.00 -0.07 -0.04 0.01 0.09 0.08 0.11 -0.30 -0.06 6 7 -0.02 -0.05 -0.02 0.05 0.08 0.05 0.13 -0.15 -0.03 7 7 -0.04 0.00 0.01 0.06 -0.00 -0.03 -0.14 0.05 0.02 8 7 0.07 0.18 0.07 -0.02 -0.03 -0.06 0.02 0.00 -0.00 9 7 -0.11 -0.09 -0.08 0.01 -0.09 0.01 0.00 -0.00 0.00 10 6 -0.04 0.00 0.01 0.07 0.01 -0.02 -0.02 0.09 0.02 11 6 -0.02 -0.05 -0.02 0.03 0.07 0.05 -0.05 -0.23 -0.03 12 6 -0.00 -0.03 -0.01 0.00 0.05 0.03 -0.06 0.04 0.01 13 6 -0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.05 0.04 0.06 14 6 -0.00 0.02 0.01 -0.04 -0.03 -0.03 -0.00 0.00 0.01 15 6 0.13 0.12 -0.12 -0.14 -0.16 0.12 -0.08 -0.01 0.03 16 6 0.01 0.04 0.04 -0.04 -0.05 -0.05 0.02 -0.00 -0.01 17 6 0.10 0.10 0.11 0.07 0.25 0.03 0.00 0.01 -0.03 18 6 0.08 0.11 0.04 0.03 0.09 -0.02 0.01 0.00 -0.01 19 6 0.01 0.21 -0.01 0.06 0.08 0.06 0.00 -0.00 0.01 20 6 -0.02 -0.10 -0.03 0.00 -0.04 -0.04 0.01 -0.00 -0.01 21 6 -0.11 -0.16 -0.05 -0.03 -0.10 -0.05 0.00 -0.00 -0.01 22 6 -0.05 0.03 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 23 6 0.03 0.21 -0.01 0.06 0.08 0.05 0.00 -0.00 0.00 24 6 -0.01 0.00 -0.01 0.02 -0.02 0.03 0.00 -0.00 0.00 25 6 -0.07 -0.17 -0.05 -0.01 -0.11 -0.01 0.01 -0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.01 0.02 28 6 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.02 32 1 -0.05 0.04 0.04 0.10 -0.03 -0.07 -0.04 0.29 0.06 33 1 -0.02 -0.07 -0.04 0.01 0.09 0.07 -0.12 -0.36 -0.05 34 1 0.04 0.05 0.01 -0.10 -0.04 0.03 -0.09 0.19 0.26 35 1 -0.01 0.01 0.01 -0.05 -0.04 -0.04 -0.00 0.02 0.03 36 1 0.13 0.04 0.11 0.09 0.38 0.07 -0.01 0.02 -0.04 37 1 -0.17 -0.24 -0.09 -0.06 -0.17 -0.06 0.00 -0.00 -0.01 38 1 -0.06 0.03 -0.02 -0.05 0.01 -0.01 -0.00 0.01 -0.00 39 1 0.00 -0.01 0.03 0.02 -0.04 0.05 0.01 -0.01 0.01 40 1 -0.12 -0.26 -0.06 0.01 -0.17 -0.01 0.02 -0.00 -0.00 41 1 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.03 0.01 0.03 42 1 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 44 1 0.00 -0.02 -0.01 0.01 0.06 0.03 0.13 0.24 -0.08 45 1 -0.00 -0.02 -0.01 -0.02 0.04 0.03 -0.21 0.12 0.01 46 1 0.10 0.10 -0.07 -0.11 -0.13 0.10 -0.13 -0.08 0.06 47 1 0.10 0.09 -0.39 -0.11 -0.13 0.38 -0.13 0.06 0.04 48 1 0.32 0.29 -0.07 -0.31 -0.35 0.06 -0.04 -0.04 0.02 25 26 27 A A A Frequencies -- 331.9507 344.9387 387.7626 Red. masses -- 7.3956 8.7653 4.7306 Frc consts -- 0.4801 0.6145 0.4191 IR Inten -- 3.5900 4.2560 2.5728 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.08 0.07 -0.02 -0.00 -0.01 -0.06 -0.07 2 9 0.02 -0.06 0.11 0.18 -0.22 0.28 -0.02 -0.08 -0.02 3 9 0.05 -0.09 0.13 0.08 -0.08 0.07 0.03 0.06 0.00 4 8 0.33 0.29 -0.17 -0.22 0.15 -0.17 -0.01 -0.02 -0.06 5 7 0.00 -0.05 -0.04 0.05 -0.07 0.08 -0.02 -0.04 -0.09 6 7 -0.01 -0.05 -0.03 0.11 0.00 0.06 -0.07 -0.06 -0.07 7 7 -0.03 0.01 0.02 -0.04 0.01 -0.03 -0.03 -0.00 0.04 8 7 -0.11 0.01 -0.04 0.04 -0.07 -0.02 -0.02 -0.14 -0.03 9 7 0.05 -0.03 0.02 -0.03 0.02 0.00 0.01 0.01 -0.00 10 6 -0.03 -0.00 0.01 0.05 0.06 -0.01 -0.07 -0.03 0.03 11 6 -0.01 -0.04 -0.03 -0.03 -0.07 0.05 -0.00 -0.03 -0.07 12 6 0.02 -0.05 -0.02 -0.06 0.12 0.01 0.03 -0.05 0.08 13 6 0.10 0.00 -0.05 -0.20 0.16 -0.11 0.01 0.06 0.04 14 6 0.08 -0.03 -0.02 -0.13 0.03 -0.02 0.01 0.17 0.11 15 6 -0.10 -0.02 -0.04 0.01 -0.02 0.04 0.07 0.17 0.20 16 6 -0.11 0.01 -0.01 0.04 -0.03 -0.01 0.02 0.02 0.03 17 6 -0.02 0.07 0.05 0.03 -0.02 -0.00 0.02 0.16 0.03 18 6 -0.04 0.02 -0.02 0.02 -0.03 -0.00 -0.02 -0.03 -0.00 19 6 0.02 -0.01 0.06 0.01 -0.00 -0.05 -0.02 -0.03 0.01 20 6 0.01 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.02 -0.01 -0.06 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 -0.00 0.00 -0.02 0.02 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.01 0.04 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 0.00 0.00 25 6 0.04 -0.02 -0.01 -0.06 0.03 0.03 0.03 0.01 -0.01 26 6 -0.00 0.02 -0.04 -0.02 0.06 -0.12 0.03 0.07 0.03 27 6 -0.02 0.05 -0.03 -0.00 0.02 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.02 0.02 0.01 -0.05 -0.03 -0.09 -0.04 29 6 -0.01 0.02 -0.02 0.02 0.02 -0.07 -0.03 -0.09 -0.04 30 6 -0.03 0.01 -0.00 -0.03 0.05 -0.09 0.05 0.08 0.03 31 6 -0.03 0.00 0.00 0.01 0.02 -0.09 0.06 0.10 0.04 32 1 -0.05 0.03 0.04 0.07 0.13 -0.05 -0.11 -0.02 0.08 33 1 0.00 -0.06 -0.04 -0.09 -0.13 0.07 0.04 -0.03 -0.10 34 1 0.49 0.26 -0.17 -0.10 0.18 -0.14 0.03 -0.05 -0.07 35 1 0.17 0.07 -0.08 -0.26 -0.13 0.06 0.01 0.18 0.15 36 1 0.03 0.09 0.09 0.04 0.00 0.00 0.02 0.30 0.06 37 1 0.02 -0.01 -0.07 -0.01 -0.01 0.11 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.03 0.07 -0.03 0.04 0.00 0.05 -0.01 39 1 0.03 -0.02 0.05 -0.05 0.03 -0.06 0.02 0.01 0.02 40 1 0.09 -0.05 -0.00 -0.11 0.06 0.02 0.05 0.03 -0.00 41 1 0.00 0.07 -0.05 -0.01 0.02 -0.04 -0.04 -0.08 -0.03 42 1 -0.04 0.04 -0.02 0.03 0.02 -0.06 -0.05 -0.14 -0.06 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.06 0.09 0.03 44 1 -0.01 -0.07 0.03 0.06 0.30 0.08 -0.09 -0.11 0.26 45 1 0.07 -0.11 -0.03 -0.15 0.03 -0.04 0.25 -0.13 0.09 46 1 -0.11 -0.10 -0.17 -0.00 0.02 0.19 0.10 0.25 0.28 47 1 -0.12 0.04 0.08 0.01 -0.04 -0.02 0.11 0.12 0.22 48 1 -0.23 -0.01 -0.04 0.13 -0.09 0.02 0.10 0.09 0.17 28 29 30 A A A Frequencies -- 394.9728 408.5401 408.7382 Red. masses -- 5.8226 3.0976 5.2893 Frc consts -- 0.5352 0.3046 0.5206 IR Inten -- 2.7343 0.6271 4.0701 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.05 0.00 -0.00 0.00 -0.01 -0.01 -0.02 2 9 0.06 0.12 0.05 0.02 -0.01 -0.01 0.09 -0.05 -0.02 3 9 -0.05 -0.10 -0.04 -0.00 -0.02 0.05 -0.01 -0.08 0.22 4 8 0.00 -0.04 -0.04 0.00 -0.03 0.04 0.01 -0.13 0.17 5 7 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 0.04 6 7 -0.01 -0.02 0.00 0.01 0.00 0.01 0.01 -0.00 0.03 7 7 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 8 7 -0.01 -0.08 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 9 7 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 10 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.03 -0.03 0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.02 12 6 0.01 0.01 -0.04 -0.00 0.01 -0.03 0.00 0.02 -0.10 13 6 0.02 0.01 0.00 0.02 -0.02 0.00 0.08 -0.06 0.02 14 6 0.01 0.11 0.08 0.01 -0.00 0.00 0.05 0.02 0.03 15 6 0.07 0.14 0.11 0.00 0.00 -0.00 0.02 0.03 0.02 16 6 0.02 0.02 0.03 0.00 0.00 0.01 0.01 0.01 0.02 17 6 0.00 0.11 0.02 -0.01 0.00 0.01 -0.02 0.04 0.03 18 6 -0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.03 19 6 -0.02 -0.03 0.01 -0.02 -0.01 0.00 -0.03 -0.01 0.02 20 6 0.00 -0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.03 -0.03 21 6 0.01 0.00 -0.03 -0.09 -0.18 -0.03 0.05 0.08 -0.03 22 6 0.00 0.02 -0.01 0.09 0.19 0.01 -0.04 -0.06 -0.02 23 6 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 24 6 0.02 0.00 0.00 -0.08 -0.18 -0.02 0.06 0.08 0.01 25 6 0.03 0.01 -0.01 0.10 0.18 0.01 -0.00 -0.09 -0.03 26 6 -0.04 -0.09 -0.03 0.01 -0.01 -0.00 0.04 -0.03 -0.01 27 6 0.02 0.03 0.01 -0.01 0.03 -0.02 -0.05 0.10 -0.10 28 6 0.08 0.16 0.07 -0.03 0.02 -0.03 -0.14 0.10 -0.10 29 6 0.12 0.23 0.11 -0.03 0.02 -0.05 -0.11 0.09 -0.19 30 6 -0.12 -0.23 -0.09 -0.00 0.03 -0.01 -0.03 0.09 -0.04 31 6 -0.12 -0.23 -0.09 0.02 0.01 -0.01 0.08 0.01 -0.05 32 1 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.03 33 1 -0.04 -0.04 0.00 -0.02 -0.01 0.01 -0.06 -0.04 0.04 34 1 0.04 -0.02 -0.03 -0.04 -0.03 0.04 -0.16 -0.14 0.14 35 1 0.03 0.14 0.11 0.02 0.00 0.00 0.08 0.05 0.03 36 1 -0.00 0.20 0.04 -0.01 0.04 0.01 -0.04 0.06 0.01 37 1 0.01 0.01 -0.04 -0.20 -0.40 -0.05 0.10 0.19 -0.05 38 1 0.00 0.05 -0.01 0.18 0.39 0.03 -0.09 -0.12 -0.03 39 1 0.02 0.01 0.02 -0.19 -0.40 -0.03 0.12 0.18 0.05 40 1 0.06 0.03 -0.01 0.21 0.38 0.03 -0.02 -0.16 -0.03 41 1 0.01 0.00 -0.00 0.02 0.04 -0.06 0.06 0.14 -0.24 42 1 0.20 0.39 0.18 -0.05 0.01 -0.05 -0.17 0.08 -0.21 43 1 -0.16 -0.30 -0.12 -0.02 0.03 0.03 -0.10 0.10 0.10 44 1 0.04 0.01 -0.10 0.03 0.01 -0.10 0.11 0.03 -0.35 45 1 -0.07 0.03 -0.04 -0.07 0.05 -0.03 -0.26 0.16 -0.10 46 1 0.09 0.19 0.16 0.00 -0.01 -0.02 0.02 0.02 -0.00 47 1 0.09 0.09 0.07 -0.00 0.01 -0.01 0.01 0.04 0.02 48 1 0.11 0.12 0.11 -0.00 0.01 -0.00 0.01 0.06 0.03 31 32 33 A A A Frequencies -- 417.4538 437.7561 450.2418 Red. masses -- 2.5610 5.2979 10.8945 Frc consts -- 0.2630 0.5982 1.3012 IR Inten -- 3.4188 1.2704 1.9279 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.00 0.00 0.02 -0.06 0.01 -0.01 0.00 2 9 0.07 -0.03 -0.01 0.01 -0.01 0.03 -0.29 0.06 0.22 3 9 -0.02 -0.02 0.04 0.02 0.01 -0.05 0.37 -0.15 -0.13 4 8 -0.02 0.05 0.11 -0.06 0.03 -0.02 -0.02 -0.05 0.21 5 7 -0.02 0.02 -0.07 0.00 0.02 -0.00 -0.00 -0.00 -0.01 6 7 -0.05 -0.00 -0.06 0.01 0.02 -0.00 -0.01 -0.01 -0.01 7 7 0.04 0.01 0.04 0.03 0.01 0.00 -0.00 -0.00 0.00 8 7 0.01 0.03 -0.00 0.01 0.08 0.23 -0.01 -0.01 0.00 9 7 -0.01 -0.01 0.00 0.03 0.06 -0.05 -0.01 -0.00 -0.00 10 6 -0.02 -0.03 0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 11 6 0.04 0.04 -0.05 0.02 0.02 0.00 -0.00 0.00 -0.00 12 6 0.03 -0.09 0.17 -0.02 -0.00 0.06 0.02 -0.03 -0.00 13 6 -0.03 0.02 0.03 -0.08 0.01 0.00 0.05 -0.01 -0.01 14 6 -0.02 -0.02 -0.02 0.00 -0.12 0.05 0.02 0.02 -0.01 15 6 -0.02 -0.03 -0.02 -0.02 -0.05 -0.08 -0.00 0.01 0.01 16 6 -0.01 -0.01 -0.01 0.06 -0.05 0.09 -0.00 0.02 -0.00 17 6 0.00 -0.04 -0.02 -0.13 0.09 0.09 0.01 -0.00 0.01 18 6 0.01 0.02 -0.00 -0.10 -0.02 0.14 0.00 0.00 0.01 19 6 0.02 0.02 -0.00 -0.16 -0.11 0.06 0.00 0.01 -0.00 20 6 0.00 0.02 0.01 0.02 -0.18 -0.10 0.01 0.01 0.01 21 6 -0.01 -0.01 0.01 0.06 0.00 -0.12 0.00 -0.00 0.01 22 6 -0.00 -0.01 0.01 0.01 0.10 -0.05 -0.00 -0.01 0.00 23 6 0.01 0.01 -0.00 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 24 6 -0.01 -0.01 -0.00 0.12 0.05 0.02 -0.00 -0.01 -0.00 25 6 -0.01 0.00 0.01 0.13 -0.05 -0.08 0.00 -0.00 0.00 26 6 0.01 0.02 0.01 -0.04 0.00 -0.02 -0.05 0.07 -0.06 27 6 -0.05 -0.01 -0.04 0.00 0.01 0.02 -0.07 0.12 -0.23 28 6 -0.03 0.05 -0.02 0.03 -0.02 0.00 0.22 0.01 -0.29 29 6 0.02 0.10 -0.05 0.02 -0.03 -0.01 0.03 0.02 -0.06 30 6 -0.04 -0.04 -0.08 0.02 0.02 -0.03 -0.01 -0.05 0.08 31 6 0.02 -0.02 -0.06 -0.02 0.01 -0.02 -0.24 0.08 0.14 32 1 -0.04 -0.08 0.06 0.02 -0.01 0.00 -0.01 -0.02 0.00 33 1 0.11 0.09 -0.07 0.03 0.04 0.00 0.00 0.01 -0.00 34 1 -0.10 -0.01 0.07 0.10 0.23 0.08 -0.30 -0.16 0.13 35 1 -0.03 -0.04 -0.02 -0.06 -0.18 0.11 0.03 0.02 -0.01 36 1 0.00 -0.07 -0.03 -0.26 0.09 0.02 0.00 0.00 0.00 37 1 -0.01 -0.02 0.01 0.08 0.13 -0.22 -0.00 -0.00 0.00 38 1 -0.00 -0.03 0.00 0.02 0.25 -0.05 -0.00 -0.02 0.00 39 1 -0.02 -0.03 -0.01 0.21 0.15 0.12 -0.00 -0.01 0.00 40 1 -0.02 -0.01 0.00 0.23 0.02 -0.07 -0.00 -0.01 -0.00 41 1 -0.04 -0.06 -0.10 -0.01 0.03 0.06 -0.15 0.08 -0.12 42 1 0.06 0.14 -0.03 0.04 -0.05 -0.01 -0.27 0.18 -0.05 43 1 -0.08 -0.09 -0.07 0.06 0.05 -0.06 0.05 -0.06 -0.07 44 1 -0.19 -0.17 0.57 -0.06 0.00 0.18 -0.02 -0.05 0.07 45 1 0.49 -0.30 0.17 0.11 -0.06 0.06 0.08 -0.09 -0.01 46 1 -0.03 -0.04 -0.02 -0.05 -0.12 -0.16 -0.00 0.00 0.01 47 1 -0.03 -0.02 -0.02 -0.06 -0.02 -0.19 -0.00 0.02 0.02 48 1 -0.02 -0.03 -0.02 0.00 0.11 -0.03 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 472.1611 483.7356 539.7063 Red. masses -- 5.5856 3.3097 6.5173 Frc consts -- 0.7337 0.4563 1.1185 IR Inten -- 3.0459 3.2910 12.8590 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.06 -0.01 0.01 -0.00 0.13 -0.04 0.06 2 9 0.02 0.00 0.02 -0.02 -0.04 -0.01 -0.00 0.02 -0.04 3 9 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.03 -0.02 0.01 4 8 -0.01 0.00 -0.03 -0.01 -0.03 -0.04 -0.02 -0.01 -0.05 5 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 8 7 -0.03 -0.11 0.09 -0.02 -0.02 0.04 0.02 -0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.02 0.20 -0.12 0.15 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 12 6 -0.00 0.00 0.01 -0.02 0.05 -0.02 -0.02 0.02 0.03 13 6 -0.03 -0.00 0.02 0.02 0.02 0.02 -0.03 -0.00 0.04 14 6 0.01 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.02 0.03 15 6 0.01 0.04 0.03 -0.01 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.02 -0.09 0.05 0.01 -0.02 0.01 0.02 -0.06 -0.00 17 6 -0.12 -0.09 -0.00 -0.04 -0.01 0.02 -0.07 -0.01 0.06 18 6 -0.05 0.03 0.10 -0.02 0.00 0.04 -0.10 0.05 -0.04 19 6 0.07 0.29 0.08 -0.00 0.05 0.02 0.14 -0.07 0.19 20 6 0.18 0.23 -0.02 0.04 0.03 -0.00 -0.15 0.09 -0.14 21 6 0.06 0.04 -0.06 0.02 0.01 -0.02 -0.09 0.06 -0.18 22 6 -0.09 -0.15 -0.05 -0.01 -0.02 -0.01 -0.05 0.04 -0.20 23 6 0.02 0.06 0.00 -0.00 0.01 -0.00 0.06 -0.04 0.04 24 6 -0.02 -0.19 -0.02 0.01 -0.03 -0.00 -0.15 0.07 -0.04 25 6 0.10 0.01 -0.05 0.03 -0.00 -0.01 -0.16 0.10 -0.06 26 6 -0.05 -0.05 -0.02 0.10 0.18 0.08 0.03 -0.02 0.05 27 6 0.01 0.05 0.02 -0.07 -0.13 -0.05 -0.01 0.01 -0.04 28 6 0.00 -0.02 -0.01 0.04 0.07 0.04 -0.00 0.02 -0.05 29 6 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.02 0.03 -0.02 30 6 0.04 0.05 0.00 -0.08 -0.14 -0.06 0.02 -0.04 0.06 31 6 -0.03 -0.05 -0.04 0.11 0.20 0.09 0.04 -0.03 0.06 32 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.02 34 1 0.10 0.10 0.02 -0.02 -0.10 -0.07 0.28 0.36 0.15 35 1 -0.02 -0.04 0.16 0.02 -0.04 -0.01 -0.06 -0.03 0.07 36 1 -0.20 -0.05 -0.04 -0.06 -0.00 0.01 -0.06 -0.05 0.05 37 1 -0.03 -0.09 -0.13 0.00 -0.01 -0.03 -0.05 0.06 -0.11 38 1 -0.22 -0.36 -0.07 -0.03 -0.05 -0.01 -0.21 0.12 -0.22 39 1 -0.11 -0.42 0.02 -0.00 -0.07 0.01 -0.21 0.11 -0.21 40 1 0.06 -0.13 -0.05 0.03 -0.02 -0.01 -0.11 0.06 -0.06 41 1 0.06 0.14 0.07 -0.23 -0.44 -0.19 0.03 0.01 -0.11 42 1 0.01 -0.03 -0.02 -0.00 -0.02 -0.00 -0.10 0.07 -0.02 43 1 0.10 0.16 0.03 -0.26 -0.49 -0.22 -0.03 -0.06 0.13 44 1 -0.01 0.01 0.02 0.06 0.08 -0.19 -0.00 0.03 -0.01 45 1 0.01 -0.00 0.01 -0.18 0.17 -0.01 -0.04 0.08 0.05 46 1 0.01 0.03 0.00 -0.03 -0.07 -0.05 0.01 0.03 0.03 47 1 0.01 0.03 -0.04 -0.03 -0.01 0.04 0.01 -0.03 -0.03 48 1 0.04 0.12 0.06 -0.06 -0.04 -0.01 0.02 0.02 0.02 37 38 39 A A A Frequencies -- 548.0287 565.9306 570.7829 Red. masses -- 4.2291 6.1546 4.3813 Frc consts -- 0.7484 1.1614 0.8410 IR Inten -- 14.4791 5.6369 6.9089 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.04 -0.03 0.00 -0.01 -0.01 0.02 -0.03 0.01 2 9 0.00 0.05 -0.11 0.00 0.00 -0.00 -0.00 0.02 -0.03 3 9 0.07 -0.04 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.02 4 8 -0.05 0.03 -0.13 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 5 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 7 7 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.03 0.02 -0.02 0.00 0.02 0.03 -0.02 0.02 0.00 9 7 -0.04 0.04 -0.04 -0.10 -0.04 0.10 -0.03 -0.09 -0.06 10 6 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 6 -0.05 0.07 0.08 -0.00 -0.00 0.00 -0.00 0.01 0.01 13 6 -0.07 0.01 0.08 -0.01 -0.00 0.00 0.00 0.03 -0.03 14 6 -0.09 -0.02 0.03 -0.00 -0.02 0.01 0.00 0.03 -0.08 15 6 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 16 6 -0.03 -0.08 -0.01 0.01 0.02 0.02 0.02 0.10 -0.01 17 6 0.02 -0.01 -0.05 -0.01 0.04 0.03 0.01 0.05 0.03 18 6 0.04 0.01 -0.00 -0.03 -0.05 -0.00 -0.03 -0.08 -0.01 19 6 -0.05 -0.02 -0.06 0.37 0.08 -0.35 -0.00 0.30 0.17 20 6 0.04 -0.02 0.04 0.01 -0.11 -0.10 -0.09 -0.13 0.04 21 6 0.01 -0.03 0.05 0.07 0.04 -0.07 0.02 0.07 0.06 22 6 0.02 0.00 0.06 -0.12 0.00 0.15 0.03 -0.06 -0.06 23 6 -0.01 0.03 -0.01 -0.15 -0.10 0.10 -0.07 -0.21 -0.07 24 6 0.04 -0.01 0.01 -0.15 0.02 0.13 0.05 -0.06 -0.06 25 6 0.04 -0.04 0.02 0.07 0.05 -0.07 0.02 0.08 0.05 26 6 0.08 -0.06 0.11 -0.00 -0.01 0.00 0.05 0.01 0.00 27 6 0.01 0.03 -0.09 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 28 6 -0.03 0.03 -0.12 0.00 0.01 -0.00 -0.03 -0.04 -0.03 29 6 -0.07 0.07 -0.03 -0.00 0.00 -0.00 -0.03 0.02 0.03 30 6 0.04 -0.10 0.18 0.00 -0.00 0.01 -0.02 -0.02 0.05 31 6 0.08 -0.12 0.13 0.01 0.00 0.01 0.00 -0.05 0.02 32 1 -0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 34 1 0.36 0.37 0.07 0.06 0.11 0.05 -0.09 -0.07 -0.06 35 1 -0.12 -0.04 0.05 -0.01 -0.02 0.01 -0.00 0.01 -0.10 36 1 0.03 -0.05 -0.05 -0.03 0.04 0.02 0.02 0.09 0.05 37 1 -0.01 -0.05 0.03 0.14 0.30 -0.21 0.20 0.37 0.14 38 1 0.05 -0.03 0.06 -0.16 0.26 0.15 0.26 0.19 -0.02 39 1 0.05 -0.04 0.06 -0.02 0.16 0.28 0.17 0.23 -0.09 40 1 0.00 -0.05 0.01 0.31 0.18 -0.03 0.11 0.43 0.07 41 1 0.12 0.07 -0.24 -0.00 -0.01 -0.01 0.08 0.04 -0.02 42 1 -0.26 0.23 -0.00 -0.02 -0.01 -0.01 -0.02 0.13 0.07 43 1 -0.06 -0.10 0.38 -0.01 -0.02 0.01 -0.01 0.03 0.12 44 1 -0.02 0.09 0.03 -0.01 -0.00 0.01 -0.02 0.02 0.06 45 1 -0.07 0.15 0.11 0.00 0.00 0.01 0.04 -0.04 -0.00 46 1 0.02 0.06 0.06 -0.00 -0.02 -0.03 -0.01 -0.04 -0.02 47 1 0.02 -0.06 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 48 1 0.04 -0.00 0.01 -0.00 0.02 -0.00 -0.02 -0.09 -0.06 40 41 42 A A A Frequencies -- 579.9957 589.8067 600.7748 Red. masses -- 2.8773 4.7775 1.4123 Frc consts -- 0.5703 0.9792 0.3003 IR Inten -- 6.6606 4.4706 153.7539 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.10 -0.05 0.00 -0.01 0.00 0.01 2 9 -0.01 -0.01 -0.02 -0.02 0.04 -0.07 -0.01 -0.00 0.02 3 9 -0.02 -0.04 -0.01 0.00 -0.03 0.06 -0.00 0.02 0.01 4 8 0.01 0.04 0.04 -0.05 0.08 0.02 -0.02 -0.06 0.03 5 7 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 6 7 0.01 0.04 0.03 0.00 0.01 0.02 -0.00 -0.00 0.00 7 7 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 0.03 0.00 -0.02 -0.12 -0.04 0.05 -0.00 -0.01 -0.01 9 7 -0.01 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 0.00 -0.01 10 6 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.03 0.03 -0.01 0.01 0.02 -0.00 -0.00 -0.00 12 6 0.02 -0.09 -0.07 0.03 -0.06 -0.07 0.02 -0.03 -0.02 13 6 -0.04 -0.07 -0.06 -0.00 0.05 -0.16 0.03 0.00 -0.01 14 6 -0.09 0.00 0.04 -0.03 0.08 -0.15 -0.01 0.03 -0.04 15 6 0.00 0.05 0.03 -0.00 -0.02 -0.05 -0.01 -0.00 -0.00 16 6 -0.01 -0.03 0.01 0.01 0.18 -0.01 0.00 -0.02 -0.03 17 6 0.02 0.01 -0.03 -0.09 0.01 0.11 0.00 0.00 0.00 18 6 0.02 -0.00 -0.02 -0.10 -0.07 0.06 -0.01 -0.02 -0.01 19 6 -0.01 0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.01 -0.00 20 6 -0.02 -0.03 0.01 0.07 0.07 -0.01 0.01 0.00 0.01 21 6 -0.01 0.01 0.02 0.05 -0.02 -0.01 0.01 -0.00 0.01 22 6 0.01 -0.01 -0.01 -0.01 -0.02 0.05 0.01 -0.01 0.01 23 6 -0.01 -0.04 -0.02 0.03 0.10 0.03 0.00 0.00 -0.00 24 6 0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 25 6 0.00 0.01 0.02 0.03 -0.02 -0.03 0.01 -0.00 0.00 26 6 -0.05 -0.13 -0.06 0.10 -0.03 -0.07 0.03 0.07 0.00 27 6 -0.00 -0.04 -0.02 0.11 -0.05 -0.03 0.01 0.00 0.01 28 6 0.11 0.20 0.09 -0.00 0.01 0.01 -0.04 -0.08 -0.02 29 6 -0.04 -0.05 -0.01 -0.09 0.00 0.10 0.02 0.02 0.02 30 6 0.00 0.02 0.02 -0.07 -0.01 0.11 -0.03 -0.00 -0.04 31 6 0.06 0.10 0.05 0.03 -0.03 0.05 -0.02 0.02 -0.03 32 1 0.04 -0.02 -0.03 0.02 -0.00 -0.02 -0.00 0.01 0.00 33 1 -0.01 0.06 0.06 -0.02 0.02 0.04 -0.00 -0.01 -0.01 34 1 0.21 0.46 0.25 -0.17 0.05 -0.01 0.37 0.75 0.44 35 1 -0.08 0.02 0.07 -0.03 0.06 -0.18 -0.01 0.03 -0.03 36 1 0.04 -0.01 -0.02 -0.17 0.24 0.11 0.01 0.02 0.01 37 1 0.03 0.06 0.04 -0.06 -0.20 -0.06 0.00 -0.02 0.01 38 1 0.06 0.04 -0.00 -0.13 -0.21 0.03 0.01 -0.03 0.01 39 1 0.04 0.05 -0.02 -0.08 -0.21 0.06 0.00 -0.02 0.01 40 1 0.00 0.07 0.02 -0.03 -0.20 -0.05 -0.01 -0.01 -0.00 41 1 -0.09 -0.20 -0.09 0.13 -0.05 -0.06 0.02 0.04 0.05 42 1 -0.23 -0.39 -0.16 -0.16 0.02 0.09 0.12 0.11 0.07 43 1 -0.11 -0.18 -0.06 -0.11 -0.02 0.17 0.01 0.04 -0.06 44 1 -0.03 -0.10 0.06 -0.05 -0.04 0.19 0.01 -0.05 -0.04 45 1 0.10 -0.21 -0.09 0.19 -0.30 -0.13 -0.01 -0.01 -0.02 46 1 0.05 0.14 0.10 0.00 0.02 0.05 -0.00 0.03 0.07 47 1 0.06 -0.05 -0.08 0.01 -0.02 0.02 -0.00 0.00 0.04 48 1 0.09 0.09 0.05 0.01 -0.16 -0.09 -0.01 -0.08 -0.02 43 44 45 A A A Frequencies -- 632.2329 648.4785 658.4797 Red. masses -- 4.0189 5.5151 5.3000 Frc consts -- 0.9465 1.3665 1.3540 IR Inten -- 2.0004 4.3594 7.8423 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 -0.00 0.14 -0.03 -0.00 -0.10 0.02 0.03 2 9 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 0.00 -0.02 -0.04 0.01 -0.04 0.02 -0.04 0.01 4 8 -0.03 -0.03 -0.01 0.07 -0.06 -0.04 -0.10 -0.06 0.00 5 7 -0.01 0.01 0.01 -0.03 0.06 0.04 -0.05 0.12 0.09 6 7 0.01 -0.01 -0.01 0.01 -0.05 -0.05 0.04 -0.10 -0.07 7 7 0.00 0.01 0.01 -0.02 0.03 0.03 -0.04 0.05 0.05 8 7 0.05 -0.03 -0.02 -0.15 0.06 -0.03 0.08 -0.06 0.00 9 7 0.01 0.00 0.01 -0.03 0.02 -0.04 0.03 -0.01 0.00 10 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.01 -0.01 -0.01 0.03 -0.05 -0.06 0.04 -0.11 -0.09 12 6 -0.03 0.04 0.06 -0.02 0.08 0.10 -0.00 0.09 0.06 13 6 -0.03 -0.02 0.05 0.04 -0.01 0.12 0.05 0.11 -0.04 14 6 0.06 -0.08 0.03 -0.03 0.07 -0.10 0.18 0.02 -0.02 15 6 0.00 -0.07 -0.08 -0.01 -0.01 -0.02 0.02 -0.02 -0.02 16 6 0.12 0.29 0.12 -0.13 0.04 -0.10 0.11 -0.05 -0.02 17 6 0.05 0.06 -0.02 -0.06 -0.01 0.06 0.03 -0.02 -0.03 18 6 -0.03 -0.21 -0.09 -0.07 -0.01 -0.00 0.04 0.05 0.02 19 6 0.02 -0.03 -0.02 -0.07 0.04 0.03 -0.03 0.01 0.07 20 6 0.00 0.05 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.03 21 6 -0.04 0.07 0.01 0.12 -0.05 0.04 0.07 -0.05 -0.01 22 6 -0.03 -0.02 -0.05 0.06 -0.04 0.11 0.02 -0.01 0.07 23 6 0.04 0.06 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.02 24 6 0.01 -0.04 -0.00 -0.03 0.01 0.01 -0.10 0.06 -0.03 25 6 0.01 0.03 0.06 0.01 0.00 -0.05 -0.04 0.02 -0.13 26 6 -0.05 -0.03 0.04 -0.09 -0.03 0.08 0.06 -0.00 -0.08 27 6 -0.06 0.01 -0.00 -0.15 0.00 -0.00 0.07 -0.10 -0.04 28 6 0.03 0.06 0.01 0.07 0.15 0.06 0.08 0.12 0.06 29 6 0.02 -0.02 -0.05 0.05 -0.07 -0.13 -0.11 -0.06 0.06 30 6 0.06 -0.00 0.00 0.15 0.02 -0.01 -0.07 0.12 0.04 31 6 -0.00 -0.02 0.00 -0.04 -0.07 -0.03 -0.05 -0.07 -0.06 32 1 0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.02 0.01 33 1 0.03 -0.03 -0.03 0.08 -0.16 -0.15 0.12 -0.32 -0.25 34 1 0.18 0.22 0.13 0.25 0.11 0.06 -0.07 0.16 0.10 35 1 0.05 -0.11 -0.04 0.05 0.15 -0.21 0.12 -0.05 0.02 36 1 0.19 0.48 0.15 -0.14 0.10 0.04 0.08 -0.17 -0.03 37 1 -0.10 -0.09 0.03 0.10 -0.07 0.03 0.08 -0.00 -0.05 38 1 -0.11 -0.21 -0.07 0.07 -0.05 0.11 0.01 0.05 0.07 39 1 -0.08 -0.20 -0.05 -0.01 0.00 0.05 -0.08 0.09 -0.01 40 1 -0.08 -0.09 0.04 0.02 -0.01 -0.05 -0.01 0.04 -0.12 41 1 -0.07 -0.02 -0.02 -0.19 -0.08 -0.04 0.02 -0.18 -0.06 42 1 -0.03 -0.09 -0.09 -0.02 -0.26 -0.21 -0.18 -0.20 -0.01 43 1 0.04 -0.02 0.00 0.16 0.03 -0.03 -0.06 0.14 0.05 44 1 -0.02 0.04 0.03 0.03 0.04 -0.11 -0.06 0.07 0.18 45 1 -0.03 0.11 0.09 -0.15 0.26 0.14 0.06 -0.04 0.03 46 1 -0.03 -0.17 -0.24 0.00 0.05 0.10 -0.08 -0.20 -0.11 47 1 -0.06 -0.01 -0.16 0.02 -0.01 0.10 -0.09 0.17 0.16 48 1 -0.04 0.13 -0.03 -0.02 -0.20 -0.08 -0.11 -0.09 -0.04 46 47 48 A A A Frequencies -- 660.5743 682.3222 701.4728 Red. masses -- 6.4799 4.0164 3.8336 Frc consts -- 1.6660 1.1017 1.1114 IR Inten -- 2.3457 23.2677 15.6142 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.01 0.02 -0.00 -0.02 0.01 0.00 -0.00 2 9 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 4 8 -0.01 -0.03 -0.01 0.04 0.03 0.02 0.01 0.00 0.00 5 7 -0.04 0.08 0.07 -0.11 0.17 0.16 -0.05 0.08 0.07 6 7 0.02 -0.07 -0.05 0.08 -0.06 -0.07 0.09 -0.18 -0.16 7 7 -0.03 0.04 0.04 -0.01 0.14 0.09 0.10 -0.17 -0.15 8 7 -0.05 0.03 0.04 0.00 0.02 -0.00 0.00 0.01 0.00 9 7 -0.03 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.01 0.01 0.05 -0.01 -0.03 -0.08 0.21 0.16 11 6 0.03 -0.07 -0.06 0.10 -0.14 -0.10 -0.01 0.07 0.06 12 6 -0.00 0.05 0.04 -0.06 -0.07 -0.05 -0.03 -0.02 0.01 13 6 0.05 0.05 -0.00 -0.02 -0.07 -0.03 -0.00 -0.02 -0.01 14 6 0.05 0.05 -0.05 -0.11 -0.04 0.05 -0.02 -0.01 0.01 15 6 0.00 0.01 0.00 -0.01 0.01 0.02 -0.00 0.00 0.01 16 6 -0.04 -0.10 -0.07 -0.03 0.03 0.04 -0.01 -0.00 0.01 17 6 -0.05 0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.00 18 6 -0.03 0.03 0.03 -0.00 -0.03 -0.02 -0.00 -0.02 -0.01 19 6 0.12 -0.04 -0.18 -0.01 0.00 0.01 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.25 0.12 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 22 6 -0.09 0.07 -0.23 0.00 -0.01 0.01 -0.00 -0.00 0.00 23 6 0.04 -0.02 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 24 6 0.25 -0.13 0.06 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.09 -0.08 0.28 -0.00 0.01 -0.01 0.00 0.00 -0.00 26 6 0.02 0.00 -0.03 -0.03 -0.07 -0.03 -0.01 -0.02 -0.02 27 6 0.02 -0.05 -0.02 0.04 0.05 0.03 0.01 0.00 0.00 28 6 0.05 0.08 0.04 -0.06 -0.11 -0.04 -0.01 -0.02 -0.01 29 6 -0.04 -0.04 0.01 0.03 0.06 0.03 -0.00 0.01 0.01 30 6 -0.02 0.07 0.01 -0.04 -0.05 -0.03 -0.02 0.00 -0.01 31 6 -0.04 -0.05 -0.04 0.06 0.12 0.05 0.01 0.03 0.00 32 1 -0.01 0.01 0.01 0.10 -0.11 -0.10 -0.27 0.60 0.50 33 1 0.09 -0.22 -0.18 0.28 -0.45 -0.38 -0.06 0.22 0.15 34 1 0.00 0.06 0.04 -0.05 -0.14 -0.07 -0.01 -0.04 -0.02 35 1 0.05 0.05 -0.05 -0.09 -0.01 0.05 -0.02 -0.00 0.01 36 1 -0.15 -0.13 -0.04 0.02 0.09 0.02 0.01 0.03 0.01 37 1 -0.23 0.12 0.04 0.01 -0.01 0.01 0.00 -0.00 0.00 38 1 -0.03 0.06 -0.22 -0.00 -0.03 0.01 -0.01 -0.02 0.00 39 1 0.24 -0.10 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 40 1 0.04 -0.04 0.27 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.02 -0.11 -0.03 0.08 0.15 0.07 0.03 0.03 0.02 42 1 -0.08 -0.14 -0.03 0.08 0.12 0.06 0.01 0.01 0.01 43 1 -0.00 0.09 0.01 -0.07 -0.13 -0.07 -0.03 -0.02 -0.02 44 1 -0.02 0.03 0.04 -0.12 -0.14 -0.05 -0.04 -0.04 -0.00 45 1 -0.01 0.01 0.02 -0.11 -0.13 -0.07 -0.06 -0.04 -0.00 46 1 -0.03 -0.02 0.05 0.06 0.12 0.03 0.01 0.03 0.01 47 1 -0.02 0.06 0.14 0.06 -0.12 -0.15 0.01 -0.03 -0.03 48 1 -0.04 -0.14 -0.04 0.08 0.13 0.05 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 707.5174 722.2577 732.8259 Red. masses -- 5.4930 4.7327 4.6829 Frc consts -- 1.6201 1.4546 1.4817 IR Inten -- 16.0599 11.4260 15.9709 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.05 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.04 -0.00 0.04 -0.03 0.03 0.04 3 9 -0.05 0.02 0.01 -0.11 0.04 0.04 -0.07 0.02 0.03 4 8 -0.04 0.01 -0.00 -0.09 0.03 0.00 0.02 0.05 0.02 5 7 -0.01 0.02 0.02 0.00 0.03 0.02 -0.05 0.02 0.04 6 7 0.02 -0.02 -0.01 0.00 -0.03 0.00 0.04 0.00 -0.02 7 7 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.04 0.03 -0.00 8 7 -0.08 -0.25 -0.06 0.05 0.04 0.04 0.05 -0.04 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 10 6 -0.00 0.02 0.01 -0.02 -0.00 0.01 0.03 0.02 -0.00 11 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.04 -0.01 0.01 12 6 0.00 -0.01 -0.03 0.06 0.01 -0.08 -0.05 -0.15 -0.12 13 6 -0.01 0.00 -0.04 0.02 0.07 -0.09 -0.01 -0.03 -0.08 14 6 0.05 -0.00 -0.02 0.13 0.08 -0.09 -0.13 -0.01 -0.00 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.07 0.24 0.07 0.06 -0.12 -0.08 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.00 0.01 0.06 0.03 0.01 0.02 0.00 18 6 0.07 0.29 0.11 -0.02 -0.06 0.01 0.02 0.00 0.03 19 6 0.03 0.02 -0.02 -0.00 -0.03 0.00 0.01 -0.02 0.01 20 6 0.05 0.09 0.01 -0.03 -0.08 -0.00 -0.00 -0.03 0.01 21 6 -0.07 -0.11 -0.03 0.02 0.06 0.00 -0.01 0.02 -0.00 22 6 0.03 0.09 -0.02 -0.03 -0.05 -0.01 -0.03 -0.01 -0.01 23 6 -0.07 -0.13 -0.01 0.04 0.09 0.01 0.01 0.04 -0.00 24 6 0.07 0.06 0.02 -0.03 -0.05 -0.01 -0.02 -0.01 -0.02 25 6 -0.03 -0.12 0.00 0.03 0.06 -0.01 0.01 0.02 -0.02 26 6 -0.04 -0.04 0.02 -0.08 -0.11 -0.02 0.16 0.27 0.11 27 6 -0.05 0.05 0.00 -0.07 0.08 -0.00 -0.04 -0.04 -0.04 28 6 -0.03 -0.01 -0.01 -0.06 -0.01 -0.02 0.02 0.08 0.03 29 6 0.07 0.01 -0.06 0.13 0.02 -0.10 0.02 -0.08 -0.10 30 6 0.11 -0.09 0.02 0.21 -0.17 0.05 0.14 -0.02 0.04 31 6 0.03 0.02 0.06 0.06 0.04 0.12 -0.10 -0.20 -0.04 32 1 -0.01 0.04 0.03 -0.02 0.02 0.01 0.03 0.01 0.00 33 1 0.01 -0.02 -0.01 -0.03 -0.05 -0.01 0.09 -0.03 -0.04 34 1 0.07 0.22 0.11 -0.20 0.02 -0.02 -0.11 -0.10 -0.06 35 1 0.04 -0.03 -0.08 0.09 0.04 -0.04 -0.16 -0.01 0.09 36 1 -0.11 -0.35 -0.11 -0.05 -0.30 -0.08 -0.01 -0.18 -0.06 37 1 -0.02 0.01 -0.03 0.03 0.10 -0.01 0.00 0.07 -0.03 38 1 0.15 0.36 0.00 -0.09 -0.15 -0.02 -0.04 -0.03 -0.01 39 1 0.20 0.32 0.06 -0.09 -0.17 -0.03 -0.03 -0.04 -0.02 40 1 0.01 -0.04 0.01 0.03 0.08 -0.01 0.01 0.06 -0.02 41 1 -0.02 0.09 0.00 0.01 0.20 0.01 -0.17 -0.31 -0.19 42 1 0.04 0.01 -0.06 0.06 -0.01 -0.12 0.10 0.07 -0.03 43 1 0.08 -0.13 0.02 0.15 -0.27 0.03 0.27 0.21 0.14 44 1 -0.03 -0.01 0.06 -0.01 0.03 0.16 -0.08 -0.20 -0.14 45 1 0.04 -0.08 -0.04 0.19 -0.23 -0.13 -0.10 -0.20 -0.14 46 1 -0.02 -0.10 -0.12 -0.06 -0.10 0.04 0.06 0.17 0.11 47 1 -0.04 0.04 -0.03 -0.05 0.18 0.23 0.07 -0.17 -0.13 48 1 -0.04 0.04 -0.02 -0.07 -0.22 -0.08 0.10 0.04 0.02 52 53 54 A A A Frequencies -- 739.1718 773.6158 782.5213 Red. masses -- 1.9459 2.3415 4.8674 Frc consts -- 0.6264 0.8256 1.7561 IR Inten -- 7.5512 35.0754 23.8936 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 0.01 -0.04 2 9 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.13 0.04 0.07 3 9 -0.03 0.01 0.01 -0.00 0.00 0.00 -0.07 0.01 0.06 4 8 -0.02 0.01 0.00 0.00 -0.00 0.00 0.06 -0.01 -0.00 5 7 -0.00 0.01 0.01 0.00 0.00 0.00 0.08 0.07 0.01 6 7 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.01 7 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.05 0.01 8 7 0.04 0.06 0.03 0.00 -0.04 -0.02 -0.01 -0.01 0.01 9 7 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.02 0.03 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.04 0.02 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.00 -0.05 12 6 0.02 -0.01 -0.03 0.01 0.01 0.00 0.23 0.17 0.03 13 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.04 0.04 0.02 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.18 -0.03 0.05 15 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 -0.08 -0.04 16 6 0.01 -0.08 -0.03 0.02 0.01 0.00 -0.04 0.02 0.06 17 6 -0.03 -0.09 -0.04 -0.05 -0.14 -0.06 0.04 -0.01 0.00 18 6 -0.02 -0.06 -0.01 0.02 0.17 0.04 0.04 -0.02 0.03 19 6 0.02 0.03 0.00 -0.03 -0.03 -0.02 0.03 -0.02 0.02 20 6 0.05 0.10 0.01 -0.08 -0.12 -0.03 0.04 -0.02 0.03 21 6 -0.02 -0.04 -0.01 0.04 0.03 -0.02 -0.06 0.02 0.03 22 6 0.02 0.06 -0.00 -0.02 -0.07 -0.03 -0.05 0.02 0.03 23 6 -0.06 -0.11 -0.01 0.07 0.11 0.02 -0.02 0.02 -0.02 24 6 0.02 0.06 0.01 -0.03 -0.07 0.02 0.01 -0.00 -0.06 25 6 -0.03 -0.06 -0.01 0.02 0.03 0.04 0.02 0.00 -0.07 26 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.10 -0.06 -0.06 27 6 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.17 -0.08 -0.03 28 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 29 6 0.02 -0.01 -0.02 0.00 0.00 -0.00 0.05 0.02 -0.08 30 6 0.05 -0.03 0.01 0.00 0.00 -0.00 0.04 0.01 -0.06 31 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.01 0.00 33 1 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.13 -0.10 -0.05 34 1 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.04 -0.03 -0.01 35 1 -0.00 0.01 0.03 -0.01 0.00 0.01 -0.19 -0.03 0.07 36 1 0.17 0.81 0.27 0.17 0.74 0.26 0.01 -0.02 -0.01 37 1 -0.10 -0.21 -0.01 0.19 0.26 0.03 -0.08 0.07 -0.04 38 1 0.04 0.11 -0.00 -0.02 -0.02 -0.03 -0.01 0.01 0.03 39 1 0.07 0.14 0.02 -0.00 -0.00 0.02 0.02 -0.01 -0.02 40 1 -0.08 -0.16 -0.02 0.19 0.29 0.07 -0.06 0.05 -0.08 41 1 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.28 -0.03 -0.16 42 1 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.12 -0.07 -0.11 43 1 0.05 -0.02 0.02 -0.00 -0.00 -0.01 0.05 -0.02 -0.14 44 1 0.00 -0.01 0.02 0.01 0.01 0.00 0.25 0.21 0.09 45 1 0.04 -0.07 -0.04 0.02 0.01 0.00 0.29 0.18 0.05 46 1 -0.01 0.01 0.05 0.00 0.01 0.01 0.07 0.11 0.04 47 1 0.00 0.03 0.06 0.00 -0.01 -0.00 0.07 -0.29 -0.25 48 1 -0.00 -0.06 -0.01 0.01 -0.00 -0.00 0.11 0.02 -0.01 55 56 57 A A A Frequencies -- 786.6924 790.1149 807.0075 Red. masses -- 5.9602 5.3109 3.1571 Frc consts -- 2.1733 1.9534 1.2114 IR Inten -- 13.6866 5.5162 4.6146 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.04 0.01 -0.01 0.01 -0.06 0.00 0.03 2 9 -0.14 0.04 0.08 0.12 -0.03 -0.07 0.01 -0.01 -0.00 3 9 -0.08 0.01 0.06 0.05 -0.01 -0.04 0.02 -0.00 -0.01 4 8 -0.02 -0.01 -0.01 -0.00 0.02 0.03 0.09 -0.02 0.02 5 7 -0.01 -0.04 -0.02 0.05 0.11 0.05 -0.00 -0.02 -0.01 6 7 0.01 0.02 -0.00 -0.03 -0.07 0.02 -0.00 0.01 -0.01 7 7 0.03 0.01 -0.00 -0.10 -0.05 0.01 0.01 0.01 0.00 8 7 0.06 0.01 -0.04 0.05 -0.00 -0.02 0.15 -0.06 0.03 9 7 -0.11 0.06 -0.09 -0.06 0.03 -0.06 -0.01 0.00 -0.01 10 6 0.02 0.01 -0.01 -0.07 -0.04 0.02 0.00 0.00 -0.00 11 6 0.02 -0.00 0.01 -0.07 -0.00 -0.04 0.01 0.00 -0.00 12 6 -0.10 0.01 0.06 0.31 0.05 -0.13 -0.04 0.02 0.07 13 6 -0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 -0.03 0.03 14 6 0.03 -0.05 0.06 -0.08 -0.04 0.06 -0.15 0.12 -0.15 15 6 0.01 0.01 0.03 -0.02 -0.06 -0.02 -0.04 -0.02 -0.07 16 6 0.03 -0.01 0.01 0.02 -0.01 0.03 0.19 0.00 -0.03 17 6 -0.06 0.06 -0.01 -0.04 0.04 -0.01 -0.06 0.02 0.03 18 6 -0.09 0.02 -0.10 -0.05 0.01 -0.06 -0.04 0.01 0.05 19 6 -0.08 0.06 -0.07 -0.04 0.03 -0.04 0.00 0.01 -0.01 20 6 -0.10 0.09 -0.10 -0.06 0.06 -0.06 -0.00 0.02 -0.01 21 6 0.19 -0.08 -0.11 0.11 -0.05 -0.07 0.02 -0.01 -0.03 22 6 0.15 -0.05 -0.08 0.09 -0.03 -0.05 0.01 0.01 -0.03 23 6 0.05 -0.06 0.05 0.03 -0.04 0.03 -0.00 -0.02 0.01 24 6 -0.04 0.02 0.17 -0.03 0.02 0.10 -0.00 0.01 0.02 25 6 -0.06 0.00 0.21 -0.04 0.00 0.13 0.00 0.00 0.01 26 6 0.12 -0.05 -0.06 -0.07 0.09 0.06 -0.04 -0.05 0.00 27 6 0.19 -0.09 -0.03 -0.15 0.08 0.02 -0.02 0.00 0.01 28 6 -0.03 0.02 -0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 29 6 0.04 0.02 -0.10 -0.04 -0.03 0.07 0.00 0.02 0.02 30 6 0.04 0.00 -0.06 -0.01 -0.02 0.06 -0.02 0.03 -0.01 31 6 -0.01 0.01 0.00 -0.01 -0.03 -0.00 0.01 0.02 -0.01 32 1 0.02 -0.01 -0.00 -0.07 0.02 0.00 -0.00 -0.01 0.01 33 1 0.02 0.06 0.04 -0.10 -0.18 -0.10 0.01 0.04 0.01 34 1 0.03 -0.04 -0.02 -0.09 0.01 0.01 0.07 -0.21 -0.07 35 1 0.01 -0.08 0.06 -0.14 -0.10 0.10 -0.12 0.25 0.06 36 1 -0.06 -0.25 -0.07 -0.03 -0.17 -0.05 -0.06 -0.09 0.01 37 1 0.21 -0.24 0.09 0.12 -0.15 0.05 -0.00 -0.05 -0.03 38 1 0.02 -0.03 -0.11 0.00 -0.02 -0.07 -0.03 0.00 -0.03 39 1 -0.10 0.03 0.05 -0.07 0.02 0.03 -0.02 -0.02 0.01 40 1 0.13 -0.19 0.24 0.08 -0.12 0.14 0.01 -0.08 0.01 41 1 0.30 -0.06 -0.18 -0.29 -0.03 0.11 0.02 0.10 0.07 42 1 0.14 -0.02 -0.10 -0.09 0.07 0.11 -0.05 -0.11 -0.04 43 1 0.07 0.01 -0.11 -0.00 0.03 0.13 -0.08 -0.09 -0.07 44 1 -0.10 0.02 0.06 0.27 0.05 -0.01 0.01 0.02 -0.06 45 1 -0.07 0.01 0.06 0.34 -0.03 -0.15 -0.11 0.14 0.10 46 1 -0.00 -0.05 -0.10 0.02 -0.01 -0.04 0.07 0.30 0.38 47 1 -0.02 0.04 -0.04 0.02 -0.14 -0.15 0.13 -0.24 0.00 48 1 -0.02 0.18 0.08 0.03 0.06 0.01 0.18 -0.43 -0.19 58 59 60 A A A Frequencies -- 830.6724 850.1649 850.4068 Red. masses -- 1.4780 1.4146 1.3876 Frc consts -- 0.6009 0.6024 0.5912 IR Inten -- 37.8557 14.2705 10.0448 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 8 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.06 -0.13 -0.11 -0.00 0.00 0.00 12 6 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 14 6 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.06 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.10 -0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.09 -0.02 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.04 0.01 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 26 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.07 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.05 -0.08 -0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.04 0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.08 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.01 0.01 -0.32 0.72 0.57 0.01 -0.02 -0.02 34 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 35 1 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 36 1 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.06 -0.00 0.07 37 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.32 0.59 0.04 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.28 0.56 0.04 39 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.20 -0.02 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.22 -0.01 41 1 -0.04 -0.09 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 42 1 0.30 0.55 0.24 -0.00 -0.00 0.01 0.00 0.00 0.00 43 1 0.31 0.58 0.25 0.00 -0.01 -0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 45 1 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 46 1 0.00 0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.01 47 1 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 48 1 0.01 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 869.2088 881.3642 900.6826 Red. masses -- 1.6566 4.1142 1.4188 Frc consts -- 0.7374 1.8830 0.6781 IR Inten -- 25.2550 12.7850 3.3958 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.03 -0.03 0.05 -0.13 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 7 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.03 0.02 8 7 -0.00 0.01 0.02 -0.07 -0.01 0.04 0.00 -0.00 -0.00 9 7 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.06 -0.13 -0.11 11 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.02 0.01 12 6 -0.01 0.00 0.01 -0.02 0.01 0.01 0.01 -0.02 -0.00 13 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.02 14 6 -0.00 0.01 -0.01 -0.00 0.03 -0.03 0.01 0.00 -0.01 15 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 0.00 -0.00 16 6 -0.00 -0.01 0.01 -0.07 0.00 0.04 0.00 0.00 -0.00 17 6 0.04 -0.01 0.07 0.19 -0.15 0.25 0.00 -0.00 0.01 18 6 -0.00 -0.07 -0.01 0.11 -0.01 0.08 0.00 -0.00 0.00 19 6 -0.02 -0.03 -0.00 0.00 0.03 -0.01 0.00 0.00 0.00 20 6 0.05 0.09 0.01 -0.01 -0.09 0.01 0.00 -0.00 0.00 21 6 0.00 -0.03 -0.02 0.06 0.02 -0.06 0.00 0.00 -0.00 22 6 0.00 -0.01 -0.02 0.04 0.04 -0.12 0.00 0.00 -0.00 23 6 0.04 0.07 0.01 -0.00 -0.06 0.01 -0.00 -0.00 -0.00 24 6 -0.07 -0.09 0.00 -0.08 0.09 0.06 -0.00 0.00 0.00 25 6 -0.06 -0.08 0.01 -0.05 0.06 0.08 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 27 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.01 28 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 30 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.33 0.71 0.58 33 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.08 -0.06 34 1 -0.01 0.01 0.00 -0.00 0.05 0.02 0.01 -0.01 -0.01 35 1 0.00 0.02 -0.00 0.03 0.06 -0.06 0.01 0.01 -0.01 36 1 0.07 -0.10 0.07 0.43 -0.14 0.40 0.01 -0.00 0.01 37 1 0.06 0.06 0.01 -0.02 -0.21 -0.00 -0.00 -0.00 0.00 38 1 0.02 0.08 -0.02 -0.19 -0.20 -0.16 -0.00 -0.00 -0.00 39 1 0.29 0.66 0.05 -0.29 -0.21 -0.07 -0.00 -0.00 -0.00 40 1 0.26 0.56 0.07 -0.16 -0.20 0.07 -0.00 -0.00 0.00 41 1 0.00 0.01 0.00 0.02 0.08 0.03 -0.00 -0.03 -0.01 42 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 43 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 44 1 -0.00 0.00 0.00 -0.03 0.01 0.02 0.02 -0.02 -0.04 45 1 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 46 1 0.00 0.01 0.02 0.00 0.02 0.04 -0.01 -0.01 0.00 47 1 0.01 -0.01 0.00 0.01 -0.02 0.02 -0.01 0.02 0.03 48 1 0.01 -0.03 -0.02 0.01 -0.10 -0.05 -0.01 -0.02 -0.01 64 65 66 A A A Frequencies -- 901.9788 908.7208 934.1221 Red. masses -- 1.3633 4.1898 4.9850 Frc consts -- 0.6535 2.0384 2.5628 IR Inten -- 22.0715 12.6536 3.9542 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.04 2 9 0.01 -0.00 -0.00 0.06 -0.02 -0.04 0.01 0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.08 0.02 0.05 -0.01 0.00 0.01 4 8 -0.00 -0.00 0.00 0.12 -0.12 0.03 0.00 -0.01 0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.02 0.00 0.01 0.17 0.03 -0.20 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.00 -0.01 -0.01 0.03 -0.02 -0.04 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 12 6 -0.00 -0.02 -0.00 -0.16 0.17 0.07 -0.00 0.02 -0.00 13 6 0.02 0.03 -0.00 0.08 0.04 -0.15 0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.05 -0.04 0.04 -0.00 -0.05 0.02 15 6 -0.00 -0.01 0.00 -0.04 -0.01 0.03 0.01 0.01 0.06 16 6 -0.01 -0.00 0.01 -0.03 -0.01 0.02 0.05 -0.00 -0.05 17 6 -0.00 0.01 -0.01 -0.00 0.02 -0.05 -0.14 -0.09 0.35 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.14 0.08 -0.13 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 -0.06 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 0.07 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.14 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 -0.05 -0.06 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 -0.01 0.06 -0.16 0.00 0.01 -0.01 27 6 -0.07 -0.11 -0.06 -0.05 0.11 -0.12 -0.00 0.01 -0.02 28 6 0.03 0.06 0.02 0.02 -0.01 -0.03 0.00 0.00 -0.00 29 6 -0.02 -0.04 -0.01 0.04 -0.08 0.15 -0.00 -0.02 0.01 30 6 0.02 0.02 0.02 0.07 -0.08 0.08 0.01 0.00 0.01 31 6 0.00 0.02 0.01 -0.05 0.03 0.01 -0.01 0.00 -0.00 32 1 -0.01 0.03 0.03 -0.08 0.21 0.15 0.00 0.01 -0.00 33 1 0.01 -0.00 -0.00 0.03 -0.08 -0.02 -0.00 -0.01 -0.00 34 1 -0.02 0.00 0.00 -0.08 0.07 0.10 -0.01 -0.04 -0.00 35 1 -0.03 -0.03 0.02 -0.06 -0.04 0.10 -0.05 -0.14 -0.06 36 1 -0.01 0.01 -0.02 -0.03 0.03 -0.07 0.20 -0.18 0.55 37 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 0.01 0.11 38 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.00 -0.17 0.15 39 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.15 -0.10 0.03 40 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.05 -0.02 -0.06 41 1 0.39 0.76 0.32 -0.16 -0.01 -0.10 -0.00 0.02 -0.01 42 1 0.12 0.24 0.12 -0.09 -0.08 0.14 0.02 0.04 0.04 43 1 -0.08 -0.18 -0.08 0.22 -0.01 -0.09 -0.01 -0.06 -0.04 44 1 0.00 -0.02 -0.03 -0.20 0.27 0.41 -0.01 0.02 0.04 45 1 -0.03 -0.01 -0.01 0.10 -0.09 0.03 0.03 0.00 0.00 46 1 0.01 0.00 -0.02 0.07 0.14 0.01 0.00 -0.07 -0.15 47 1 -0.00 -0.02 -0.03 0.05 -0.21 -0.23 -0.05 0.06 -0.07 48 1 0.01 0.03 0.02 0.09 0.19 0.09 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 942.8778 966.0358 975.6755 Red. masses -- 1.3042 2.5666 1.3335 Frc consts -- 0.6831 1.4112 0.7479 IR Inten -- 1.9222 17.8866 0.0882 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.06 -0.01 -0.05 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 0.07 -0.07 -0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.03 -0.05 0.07 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.01 -0.02 0.04 0.00 -0.00 0.00 12 6 0.01 -0.02 0.00 -0.09 0.14 -0.13 0.00 0.00 -0.00 13 6 0.01 0.02 0.01 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.10 0.01 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.11 -0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.01 0.02 0.00 0.00 0.00 0.10 0.00 0.00 0.00 27 6 -0.03 -0.04 -0.03 -0.01 -0.07 0.12 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.03 -0.00 0.04 -0.00 -0.00 0.00 29 6 0.05 0.08 0.04 -0.02 0.08 -0.12 -0.00 0.00 -0.00 30 6 -0.04 -0.09 -0.03 -0.04 0.02 -0.02 -0.00 0.00 -0.00 31 6 0.01 0.02 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 0.07 -0.05 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.00 -0.06 -0.07 0.06 -0.00 -0.00 0.00 34 1 -0.01 0.00 -0.00 0.05 -0.02 0.02 0.00 -0.00 0.00 35 1 -0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 36 1 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 0.01 37 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.59 -0.02 38 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.32 0.65 0.05 39 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.02 0.04 0.01 40 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 41 1 0.14 0.26 0.10 0.00 0.04 0.24 -0.00 -0.00 0.00 42 1 -0.29 -0.53 -0.23 -0.01 -0.02 -0.16 0.00 0.00 -0.00 43 1 0.31 0.54 0.23 -0.14 0.07 0.23 -0.00 -0.00 0.00 44 1 0.02 -0.03 -0.06 -0.32 0.14 0.49 -0.00 0.00 0.00 45 1 -0.05 0.02 0.01 0.41 -0.32 -0.19 0.00 -0.00 -0.00 46 1 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.01 47 1 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.00 0.01 -0.00 48 1 -0.00 0.02 0.01 0.01 0.01 0.01 -0.00 0.01 0.01 70 71 72 A A A Frequencies -- 978.5375 993.7987 1004.8693 Red. masses -- 6.6242 1.3334 2.9262 Frc consts -- 3.7371 0.7759 1.7409 IR Inten -- 7.4335 0.6634 1.6502 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 8 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 0.03 -0.07 0.11 -0.00 -0.00 0.00 -0.03 -0.03 -0.02 6 7 -0.16 -0.15 0.10 -0.00 0.00 -0.00 0.01 0.03 -0.03 7 7 0.24 0.31 -0.25 0.00 0.00 -0.00 0.00 -0.01 0.02 8 7 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.29 -0.02 -0.14 -0.00 0.00 -0.00 0.04 0.01 -0.00 11 6 0.16 -0.03 0.13 0.00 -0.00 0.00 -0.00 -0.02 0.03 12 6 0.07 -0.04 0.04 -0.00 -0.00 0.00 -0.04 -0.04 -0.04 13 6 0.02 0.03 0.03 0.00 0.00 -0.00 0.12 0.13 0.05 14 6 -0.00 0.02 0.02 0.00 0.00 0.00 0.06 0.12 0.18 15 6 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.05 -0.15 -0.14 16 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.07 -0.02 0.08 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.05 23 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.05 0.10 0.01 0.04 -0.02 -0.02 25 6 0.00 0.00 -0.00 -0.06 -0.11 -0.01 0.00 0.01 0.00 26 6 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 27 6 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 0.01 0.02 28 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 30 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 31 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 32 1 -0.40 -0.25 0.03 -0.00 -0.00 0.00 0.03 0.00 0.02 33 1 -0.25 -0.34 0.29 0.00 -0.00 0.00 0.04 0.01 0.01 34 1 0.00 0.03 0.01 -0.02 0.01 0.00 -0.08 0.06 0.00 35 1 -0.01 0.02 0.04 0.00 0.01 0.01 0.18 0.38 0.40 36 1 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.08 -0.01 0.05 37 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 38 1 -0.00 -0.01 0.01 0.01 0.03 0.00 0.00 0.00 0.06 39 1 0.01 0.01 0.00 -0.29 -0.59 -0.06 0.05 0.00 -0.02 40 1 -0.00 -0.01 -0.00 0.31 0.66 0.06 -0.01 -0.03 -0.00 41 1 -0.00 -0.03 -0.07 -0.00 -0.00 0.00 -0.06 -0.09 -0.01 42 1 0.01 0.01 0.04 -0.00 0.00 -0.00 0.02 0.03 -0.00 43 1 0.02 -0.02 -0.06 -0.00 -0.00 0.01 -0.03 -0.02 0.02 44 1 0.14 -0.01 -0.09 0.00 -0.00 -0.00 -0.12 -0.14 -0.05 45 1 -0.08 0.02 0.03 -0.01 0.00 0.00 -0.04 -0.16 -0.08 46 1 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.06 0.08 0.10 47 1 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.12 -0.40 -0.19 48 1 -0.00 -0.05 -0.03 0.00 -0.00 -0.00 0.16 -0.30 -0.18 73 74 75 A A A Frequencies -- 1029.8146 1039.1993 1040.9358 Red. masses -- 2.4920 2.7167 2.1809 Frc consts -- 1.5571 1.7286 1.3923 IR Inten -- 6.6259 1.9942 8.2092 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.03 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 4 8 0.03 -0.02 0.01 -0.02 0.02 0.00 0.06 -0.04 0.01 5 7 -0.00 -0.04 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 6 7 -0.05 0.07 -0.11 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 7 7 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 8 7 -0.00 0.00 -0.00 -0.05 0.00 0.03 0.03 -0.01 0.02 9 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.00 11 6 0.00 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.02 0.03 12 6 0.02 -0.04 0.09 0.02 0.02 0.06 -0.01 -0.03 -0.05 13 6 0.10 0.14 -0.10 -0.02 -0.10 -0.09 0.01 0.14 0.07 14 6 -0.05 -0.01 -0.02 0.07 -0.05 -0.02 -0.11 0.04 -0.01 15 6 -0.02 -0.03 0.07 -0.05 0.03 0.03 0.08 -0.01 -0.02 16 6 0.02 -0.01 -0.04 0.03 0.00 -0.03 -0.03 -0.00 0.04 17 6 -0.00 -0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 -0.01 18 6 0.00 -0.01 0.02 0.00 0.00 -0.00 0.01 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.10 -0.04 -0.11 0.07 -0.03 -0.07 22 6 0.01 -0.00 -0.03 -0.08 0.03 0.14 -0.05 0.02 0.08 23 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 24 6 -0.03 0.01 0.02 0.11 -0.05 -0.11 0.06 -0.02 -0.07 25 6 0.01 -0.00 -0.02 -0.07 0.03 0.13 -0.05 0.02 0.09 26 6 -0.04 -0.01 -0.05 0.00 0.03 -0.01 -0.01 -0.03 -0.00 27 6 0.02 -0.04 0.12 0.00 -0.03 0.03 0.00 0.02 -0.02 28 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.00 0.00 -0.01 29 6 -0.02 0.06 -0.12 -0.01 0.02 -0.04 0.00 -0.01 0.02 30 6 0.01 -0.02 0.04 0.00 -0.01 0.02 0.00 0.01 -0.01 31 6 -0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.05 -0.12 0.11 -0.02 -0.02 0.01 0.01 -0.01 0.02 33 1 0.01 -0.03 0.03 -0.01 0.00 -0.02 -0.00 -0.02 0.03 34 1 -0.19 0.11 0.04 -0.08 0.04 0.00 0.09 -0.06 0.00 35 1 -0.17 -0.20 -0.07 0.19 0.17 0.11 -0.34 -0.33 -0.18 36 1 -0.04 0.02 -0.02 0.11 -0.03 0.03 -0.03 0.02 -0.03 37 1 0.00 0.01 0.04 0.01 0.00 -0.35 0.01 0.02 -0.25 38 1 0.03 -0.02 -0.03 -0.29 0.14 0.12 -0.19 0.09 0.06 39 1 -0.01 0.01 0.05 0.05 0.03 -0.34 0.01 0.02 -0.22 40 1 0.02 -0.03 -0.02 -0.33 0.12 0.10 -0.20 0.09 0.07 41 1 -0.19 -0.15 0.34 -0.04 0.01 0.16 0.00 -0.04 -0.10 42 1 -0.08 0.12 -0.11 -0.04 0.03 -0.05 0.02 -0.00 0.03 43 1 -0.16 -0.07 0.30 -0.05 -0.01 0.11 0.03 -0.00 -0.07 44 1 0.18 0.03 -0.19 0.12 0.12 -0.00 -0.08 -0.10 -0.03 45 1 -0.30 0.02 0.06 -0.06 0.11 0.08 0.00 -0.11 -0.07 46 1 0.03 -0.02 -0.16 0.07 0.24 0.13 -0.11 -0.33 -0.17 47 1 -0.03 -0.07 -0.21 0.08 -0.19 -0.11 -0.13 0.33 0.19 48 1 -0.01 0.32 0.16 0.14 0.06 0.04 -0.21 -0.07 -0.05 76 77 78 A A A Frequencies -- 1059.9661 1074.8538 1096.4077 Red. masses -- 3.4979 2.2082 2.2296 Frc consts -- 2.3155 1.5031 1.5791 IR Inten -- 64.8009 29.1336 41.7546 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.01 -0.06 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.10 -0.16 0.25 -0.01 0.03 -0.04 -0.00 0.01 -0.01 7 7 -0.03 0.01 -0.03 0.01 -0.00 0.01 0.00 0.00 0.00 8 7 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.14 -0.00 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 0.01 0.16 -0.18 -0.00 -0.04 0.05 0.00 -0.01 0.01 12 6 -0.06 -0.07 0.04 -0.00 0.02 -0.05 0.00 -0.02 -0.02 13 6 0.09 0.11 0.02 0.10 0.02 0.07 0.01 0.08 0.04 14 6 -0.02 0.02 -0.01 0.00 0.01 -0.05 -0.01 -0.06 -0.03 15 6 -0.02 -0.04 0.04 -0.06 -0.05 0.09 -0.02 0.03 0.02 16 6 0.02 -0.00 -0.04 0.06 0.01 -0.11 0.12 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.02 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.08 0.04 -0.06 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.01 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.09 -0.00 -0.03 0.03 27 6 0.01 0.00 0.02 -0.05 0.05 -0.04 -0.01 0.02 -0.01 28 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.02 0.02 -0.04 0.05 0.01 -0.01 0.01 30 6 0.00 -0.00 0.01 -0.04 0.05 -0.05 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 -0.00 0.01 32 1 0.11 0.29 -0.30 -0.01 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.24 0.33 -0.29 -0.07 -0.10 0.08 -0.01 -0.01 0.01 34 1 -0.07 0.03 0.00 0.02 -0.01 -0.02 0.04 -0.06 -0.02 35 1 -0.08 -0.08 -0.04 0.07 0.06 -0.13 -0.19 -0.21 0.20 36 1 -0.04 0.02 -0.02 -0.17 0.07 -0.06 0.70 -0.26 0.23 37 1 0.00 0.01 -0.04 -0.01 0.02 -0.11 0.04 -0.07 0.23 38 1 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.03 -0.01 0.04 39 1 -0.01 0.01 -0.03 -0.04 0.02 -0.06 0.09 -0.06 0.12 40 1 -0.04 0.02 0.01 -0.09 0.05 0.02 0.09 -0.04 -0.04 41 1 -0.07 -0.07 0.06 0.09 0.04 -0.29 0.04 -0.00 -0.13 42 1 -0.01 0.03 -0.01 0.25 -0.15 0.04 0.08 -0.04 0.01 43 1 -0.03 -0.02 0.04 -0.00 0.05 -0.13 0.00 0.01 -0.04 44 1 -0.14 -0.26 -0.18 -0.11 -0.08 0.03 -0.03 -0.06 -0.03 45 1 -0.21 -0.00 0.04 0.15 -0.07 -0.06 0.00 -0.04 -0.03 46 1 0.04 0.01 -0.12 0.11 0.10 -0.16 0.01 0.10 0.10 47 1 -0.01 -0.12 -0.20 0.01 -0.25 -0.37 0.02 -0.02 0.02 48 1 0.02 0.23 0.12 0.08 0.45 0.24 0.04 0.00 0.01 79 80 81 A A A Frequencies -- 1124.8882 1131.8780 1151.4153 Red. masses -- 1.7204 2.3339 1.8073 Frc consts -- 1.2826 1.7617 1.4117 IR Inten -- 18.7535 12.3970 11.5090 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.05 0.03 -0.01 5 7 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 6 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 8 7 0.04 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.02 0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 11 6 0.00 0.02 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.02 12 6 -0.01 0.01 0.05 0.00 0.01 0.02 -0.01 0.02 -0.00 13 6 0.07 -0.01 -0.09 -0.08 -0.11 -0.05 0.11 -0.02 0.02 14 6 -0.02 -0.04 -0.01 -0.03 0.23 0.01 -0.02 -0.05 -0.07 15 6 0.01 0.04 -0.02 0.06 -0.14 0.03 -0.02 0.04 0.02 16 6 -0.06 -0.01 0.08 -0.01 -0.05 0.01 -0.08 -0.01 0.09 17 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.01 0.02 -0.04 18 6 -0.00 0.00 -0.02 -0.03 0.01 0.00 -0.02 -0.00 0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.03 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.03 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.05 23 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.03 24 6 0.01 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.02 0.02 -0.06 26 6 0.03 -0.03 0.03 0.02 0.02 0.01 -0.00 -0.01 -0.01 27 6 -0.07 0.05 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.02 28 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 29 6 0.05 -0.03 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 30 6 -0.07 0.04 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 31 6 0.05 -0.04 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.01 32 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.03 -0.02 33 1 0.05 0.05 -0.05 0.04 0.04 -0.04 -0.08 -0.07 0.05 34 1 -0.16 0.10 0.02 0.04 -0.01 0.01 -0.04 0.03 -0.01 35 1 -0.00 -0.04 -0.07 0.07 0.27 -0.23 0.13 0.04 -0.34 36 1 0.02 -0.01 0.00 0.33 -0.09 0.10 0.15 -0.07 0.04 37 1 0.00 -0.00 0.03 0.06 -0.04 0.15 0.17 -0.09 0.32 38 1 0.01 -0.01 0.01 -0.08 0.04 -0.01 -0.33 0.17 -0.10 39 1 0.01 -0.01 0.01 0.07 -0.05 0.12 0.18 -0.12 0.35 40 1 0.03 -0.02 -0.00 -0.03 0.02 -0.04 -0.31 0.17 -0.11 41 1 -0.01 0.06 -0.13 0.00 0.04 0.01 -0.07 -0.03 0.12 42 1 0.67 -0.35 -0.03 0.08 -0.05 -0.00 -0.19 0.10 0.01 43 1 -0.30 0.00 0.35 -0.04 -0.00 0.06 0.08 0.00 -0.11 44 1 0.07 0.08 -0.01 0.10 0.14 0.06 -0.13 -0.14 -0.04 45 1 -0.13 -0.06 0.01 -0.05 0.01 0.02 0.12 0.09 0.04 46 1 -0.04 -0.00 0.08 0.03 -0.33 -0.44 -0.00 0.07 0.05 47 1 0.01 0.08 0.11 -0.11 0.03 -0.24 0.02 -0.01 0.01 48 1 -0.03 -0.13 -0.07 -0.13 0.30 0.14 0.01 -0.00 0.00 82 83 84 A A A Frequencies -- 1157.7692 1169.7148 1186.5843 Red. masses -- 1.6930 1.5815 1.8404 Frc consts -- 1.3371 1.2749 1.5267 IR Inten -- 2.3937 31.0728 20.1462 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.04 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.00 5 7 -0.00 0.01 -0.02 -0.02 0.03 -0.05 -0.05 -0.03 0.01 6 7 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.01 7 7 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.06 0.07 8 7 0.04 -0.03 0.07 -0.02 0.01 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.09 0.08 -0.14 11 6 -0.00 -0.02 0.02 -0.01 -0.04 0.04 0.08 -0.05 0.11 12 6 -0.01 0.02 0.00 0.00 0.00 -0.02 0.04 0.02 -0.00 13 6 0.09 -0.03 0.01 -0.01 -0.03 0.08 0.01 -0.01 0.00 14 6 -0.03 -0.00 -0.07 -0.01 0.01 0.02 -0.01 -0.01 0.00 15 6 -0.00 0.01 0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 16 6 -0.05 -0.02 0.08 0.03 0.01 -0.04 0.01 0.00 -0.01 17 6 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.02 0.02 -0.06 0.01 -0.01 0.01 0.00 -0.00 0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.02 -0.02 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.03 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 -0.01 0.02 0.04 -0.12 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.01 0.02 0.01 -0.04 0.00 -0.00 -0.00 28 6 0.01 -0.00 -0.00 0.05 -0.01 -0.03 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 0.04 -0.01 -0.03 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.02 -0.01 0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.02 0.03 -0.02 0.04 0.05 -0.03 0.08 0.43 -0.48 33 1 -0.07 -0.07 0.04 -0.16 -0.15 0.10 0.61 0.32 -0.07 34 1 -0.00 0.02 -0.01 0.17 -0.09 -0.02 0.01 -0.01 -0.00 35 1 0.10 0.07 -0.34 -0.03 0.00 0.06 -0.00 -0.00 0.00 36 1 0.18 -0.05 0.06 0.00 -0.00 0.00 0.01 -0.00 0.00 37 1 -0.15 0.07 -0.23 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 0.34 -0.17 0.13 -0.00 0.00 -0.01 0.00 -0.00 -0.00 39 1 -0.14 0.10 -0.33 -0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 0.45 -0.22 0.10 -0.02 0.02 0.00 0.00 -0.00 0.00 41 1 -0.07 -0.02 0.11 -0.25 -0.03 0.38 -0.01 0.00 0.02 42 1 -0.16 0.08 0.01 0.27 -0.13 -0.04 0.01 -0.00 -0.00 43 1 0.06 0.00 -0.10 -0.29 -0.05 0.47 -0.01 -0.00 0.01 44 1 -0.10 -0.11 -0.04 -0.18 -0.24 -0.08 0.07 0.05 0.01 45 1 0.10 0.09 0.04 0.24 0.27 0.10 0.10 0.07 0.02 46 1 0.01 0.01 -0.04 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 47 1 -0.00 -0.01 -0.05 -0.01 0.02 0.01 -0.00 0.01 0.01 48 1 -0.01 0.07 0.04 -0.02 0.01 0.00 -0.01 -0.00 -0.00 85 86 87 A A A Frequencies -- 1201.0146 1215.8221 1224.0743 Red. masses -- 2.3624 1.2540 1.7318 Frc consts -- 2.0077 1.0922 1.5289 IR Inten -- 7.0379 2.5630 61.8051 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 3 9 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.04 0.01 0.02 4 8 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.03 0.02 -0.01 5 7 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.02 -0.03 0.04 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 7 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 -0.00 0.01 -0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 0.03 -0.02 0.02 -0.00 0.00 -0.00 10 6 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 11 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.02 -0.03 12 6 -0.02 0.04 0.06 -0.00 0.00 -0.00 -0.01 0.02 0.00 13 6 0.15 -0.12 -0.13 0.00 -0.00 0.00 0.05 -0.03 0.01 14 6 -0.09 0.02 0.09 -0.00 -0.00 -0.00 -0.04 -0.02 0.03 15 6 0.08 -0.01 -0.03 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.07 -0.00 -0.00 0.00 0.03 0.01 -0.03 17 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.00 -0.00 0.00 0.01 -0.00 -0.05 0.00 -0.00 0.01 22 6 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.07 0.04 -0.07 0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 0.01 -0.01 0.05 0.00 -0.00 0.00 0.09 -0.05 0.01 27 6 -0.02 -0.01 0.04 -0.00 0.00 -0.00 -0.04 0.03 -0.03 28 6 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.05 29 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.05 31 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.11 -0.05 -0.02 32 1 0.06 0.09 -0.07 -0.01 -0.01 0.01 -0.08 -0.13 0.11 33 1 -0.18 -0.15 0.08 0.01 0.01 -0.01 0.16 0.14 -0.09 34 1 -0.26 0.14 0.00 0.01 -0.01 -0.00 0.14 -0.06 -0.02 35 1 -0.23 -0.05 0.39 0.01 0.01 -0.01 -0.01 0.05 0.10 36 1 -0.01 0.00 0.00 0.09 -0.03 0.04 0.01 -0.01 0.01 37 1 -0.01 0.01 -0.03 -0.10 0.07 -0.37 0.00 -0.00 0.01 38 1 0.01 -0.00 -0.01 0.55 -0.28 0.06 -0.04 0.02 -0.01 39 1 -0.01 0.01 -0.00 0.15 -0.12 0.52 -0.02 0.01 -0.04 40 1 -0.05 0.02 -0.00 -0.33 0.16 -0.01 0.01 0.00 0.00 41 1 0.06 0.02 -0.09 -0.02 -0.00 0.03 -0.44 -0.02 0.61 42 1 -0.10 0.05 -0.00 -0.01 0.00 0.00 -0.19 0.09 0.04 43 1 0.14 0.03 -0.25 0.00 0.00 -0.01 0.06 0.05 -0.17 44 1 -0.17 -0.21 -0.12 0.01 0.01 0.01 0.08 0.16 0.09 45 1 0.13 0.27 0.16 -0.01 -0.02 -0.01 -0.11 -0.28 -0.11 46 1 -0.09 -0.27 -0.06 -0.00 -0.00 -0.00 -0.03 -0.08 0.01 47 1 -0.05 0.21 0.15 0.00 0.00 0.00 -0.00 0.06 0.06 48 1 -0.15 -0.11 -0.07 -0.00 -0.00 0.00 -0.05 -0.04 -0.02 88 89 90 A A A Frequencies -- 1241.9176 1246.0052 1249.2641 Red. masses -- 2.3311 2.3238 1.9948 Frc consts -- 2.1183 2.1256 1.8343 IR Inten -- 19.4178 3.7890 3.7715 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 2 9 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.01 -0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.02 -0.00 -0.04 0.02 -0.00 -0.01 0.01 -0.00 5 7 -0.01 -0.03 0.02 -0.04 -0.04 0.01 -0.02 -0.01 0.00 6 7 0.04 0.02 0.00 0.06 0.02 0.01 0.02 0.01 0.01 7 7 -0.03 0.02 -0.04 -0.05 0.03 -0.06 -0.02 0.01 -0.02 8 7 0.01 0.01 -0.04 -0.01 -0.01 0.03 -0.02 -0.00 0.03 9 7 0.03 -0.02 0.02 -0.04 0.02 -0.04 0.05 -0.03 0.04 10 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 12 6 0.00 0.02 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.00 13 6 0.07 -0.04 0.04 0.07 -0.05 0.03 0.02 -0.02 0.01 14 6 -0.03 -0.02 0.02 -0.04 0.00 -0.01 -0.01 0.01 -0.01 15 6 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.03 0.02 -0.00 -0.00 0.01 -0.00 -0.00 17 6 -0.10 0.04 -0.05 0.06 -0.03 0.03 0.07 -0.03 0.04 18 6 -0.06 0.01 0.03 0.03 -0.00 -0.01 0.05 -0.01 -0.00 19 6 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 20 6 0.10 -0.05 0.10 -0.06 0.03 -0.06 -0.08 0.04 -0.07 21 6 0.04 -0.02 0.01 -0.06 0.03 -0.01 0.06 -0.03 0.01 22 6 -0.02 0.02 -0.06 0.03 -0.02 0.05 -0.03 0.02 0.01 23 6 -0.07 0.04 -0.05 0.12 -0.07 0.10 -0.14 0.08 -0.13 24 6 -0.06 0.03 -0.02 0.05 -0.03 0.03 0.01 -0.00 -0.04 25 6 0.04 -0.03 0.05 -0.04 0.02 -0.06 -0.00 -0.00 0.05 26 6 -0.02 0.03 -0.03 -0.01 0.02 -0.02 0.00 0.00 -0.00 27 6 0.03 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.00 0.00 28 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 0.01 0.01 -0.03 0.00 0.00 -0.01 30 6 -0.01 -0.01 0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.01 31 6 -0.10 0.04 0.04 -0.10 0.03 0.04 -0.03 0.01 0.02 32 1 -0.14 -0.27 0.25 -0.19 -0.38 0.35 -0.07 -0.14 0.13 33 1 0.28 0.22 -0.11 0.40 0.29 -0.14 0.14 0.10 -0.05 34 1 0.09 -0.03 -0.01 0.11 -0.06 -0.02 0.05 -0.02 -0.01 35 1 0.05 0.07 -0.01 -0.02 0.03 0.00 -0.04 -0.02 0.03 36 1 0.52 -0.22 0.25 -0.27 0.11 -0.13 -0.42 0.16 -0.21 37 1 0.04 -0.03 -0.02 -0.13 0.07 -0.17 0.24 -0.13 0.49 38 1 -0.10 0.06 -0.08 0.06 -0.03 0.06 0.05 -0.04 0.01 39 1 -0.12 0.08 -0.18 0.07 -0.04 0.07 0.08 -0.06 0.19 40 1 0.12 -0.06 0.07 -0.23 0.13 -0.10 0.41 -0.21 0.11 41 1 0.11 -0.01 -0.11 0.07 -0.02 -0.04 0.00 -0.01 0.01 42 1 0.14 -0.06 -0.04 0.14 -0.06 -0.04 0.05 -0.02 -0.01 43 1 -0.00 -0.01 0.03 0.02 -0.00 -0.03 0.02 0.00 -0.04 44 1 0.02 0.10 0.10 -0.01 0.04 0.07 -0.01 -0.01 0.01 45 1 -0.00 -0.09 -0.06 0.06 -0.01 -0.02 0.04 0.03 0.01 46 1 -0.03 -0.05 0.01 -0.02 -0.06 -0.03 -0.00 -0.02 -0.02 47 1 0.00 0.04 0.05 -0.01 0.04 0.01 -0.01 0.01 -0.01 48 1 -0.03 -0.03 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.01 91 92 93 A A A Frequencies -- 1257.6591 1273.2750 1320.1265 Red. masses -- 2.0138 1.6169 4.2820 Frc consts -- 1.8767 1.5444 4.3967 IR Inten -- 17.9433 25.9244 18.1773 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.06 0.02 0.04 -0.02 0.00 0.02 0.06 -0.01 -0.04 3 9 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.13 0.04 0.07 4 8 0.04 -0.02 0.00 -0.03 0.01 -0.00 0.01 0.01 -0.01 5 7 -0.08 -0.00 -0.05 0.04 -0.01 0.03 -0.01 -0.00 -0.01 6 7 0.08 0.01 0.03 -0.02 0.00 -0.02 0.00 -0.00 0.00 7 7 -0.04 0.03 -0.06 0.00 -0.01 0.01 0.01 0.00 0.00 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 11 6 -0.01 -0.05 0.07 0.00 0.02 -0.03 -0.00 -0.00 0.00 12 6 0.05 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 13 6 -0.07 0.04 -0.05 0.07 -0.04 0.04 0.01 -0.03 -0.06 14 6 0.03 0.01 0.00 -0.06 -0.03 0.01 0.06 0.08 0.02 15 6 -0.01 -0.00 -0.00 0.03 0.01 0.00 -0.04 -0.00 -0.02 16 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.01 0.01 17 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 18 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.01 -0.00 0.02 -0.05 0.04 -0.02 -0.05 -0.05 0.18 27 6 -0.03 0.02 -0.01 -0.01 -0.00 0.02 0.04 -0.01 -0.02 28 6 0.01 -0.02 0.02 0.04 -0.04 0.03 0.30 -0.11 -0.12 29 6 -0.01 -0.01 0.04 0.03 -0.03 0.02 0.13 -0.03 -0.08 30 6 0.03 0.00 -0.04 0.04 -0.01 -0.02 -0.13 0.10 -0.05 31 6 0.12 -0.03 -0.08 0.03 0.04 -0.12 -0.12 0.02 0.11 32 1 -0.15 -0.31 0.30 0.01 0.03 -0.04 0.00 0.01 -0.01 33 1 0.35 0.20 -0.07 -0.04 -0.00 -0.02 -0.01 0.00 0.01 34 1 -0.25 0.12 0.03 0.07 -0.03 -0.01 -0.21 0.11 0.01 35 1 -0.02 -0.06 -0.01 0.09 0.18 0.03 -0.29 -0.47 -0.14 36 1 0.07 -0.03 0.04 -0.06 0.02 -0.03 0.02 0.00 0.01 37 1 -0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.01 38 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 39 1 -0.02 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.00 -0.00 40 1 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.00 41 1 0.04 0.04 -0.12 0.24 0.03 -0.37 0.10 -0.01 -0.09 42 1 -0.26 0.11 0.06 -0.40 0.19 0.05 -0.37 0.23 -0.08 43 1 -0.11 -0.03 0.20 -0.30 -0.08 0.55 -0.27 0.09 0.12 44 1 -0.09 -0.23 -0.15 0.02 0.09 0.07 -0.01 -0.01 -0.01 45 1 0.22 0.36 0.15 -0.07 -0.22 -0.09 -0.03 0.01 0.00 46 1 0.02 0.05 0.02 -0.03 -0.08 -0.01 0.02 0.10 0.03 47 1 0.01 -0.03 -0.02 -0.01 0.07 0.04 0.03 -0.10 -0.01 48 1 0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.11 -0.03 -0.02 94 95 96 A A A Frequencies -- 1328.8600 1331.9732 1336.7585 Red. masses -- 1.7431 1.4599 2.6245 Frc consts -- 1.8135 1.5260 2.7632 IR Inten -- 6.8019 5.3701 33.6525 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 4 8 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.03 0.01 0.01 5 7 -0.07 0.00 -0.03 -0.02 -0.00 -0.01 -0.10 -0.04 -0.01 6 7 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.13 -0.06 -0.00 7 7 -0.01 0.04 -0.05 -0.00 0.01 -0.02 -0.04 0.09 -0.13 8 7 0.01 0.00 -0.01 -0.00 -0.01 0.04 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.07 -0.02 0.06 0.02 -0.00 0.02 0.18 -0.04 0.15 11 6 -0.00 -0.02 0.02 0.00 -0.00 0.01 0.01 -0.02 0.03 12 6 0.02 -0.04 -0.02 0.01 -0.01 -0.00 0.04 0.01 0.01 13 6 -0.02 0.08 0.01 0.00 0.01 -0.00 0.04 -0.05 0.00 14 6 -0.07 -0.09 -0.05 -0.02 -0.01 -0.02 0.04 0.05 0.04 15 6 0.06 -0.01 0.02 0.01 -0.00 0.01 -0.04 0.01 -0.02 16 6 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 17 6 0.01 -0.00 -0.00 -0.04 0.01 0.01 0.00 -0.00 0.00 18 6 -0.01 -0.01 0.03 0.03 0.02 -0.07 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 20 6 -0.03 0.01 0.02 0.09 -0.04 -0.09 -0.00 -0.00 0.01 21 6 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 22 6 0.01 -0.01 0.00 -0.04 0.02 -0.01 0.00 -0.00 -0.00 23 6 0.01 -0.00 -0.00 -0.04 0.02 0.04 0.01 -0.00 -0.01 24 6 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.00 0.00 -0.00 26 6 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.02 -0.00 -0.02 27 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.00 0.02 28 6 0.05 -0.02 -0.02 0.01 -0.00 -0.00 -0.04 0.01 0.02 29 6 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.01 30 6 -0.03 0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.00 31 6 -0.01 -0.01 0.04 -0.00 0.00 0.01 0.01 0.01 -0.04 32 1 0.16 0.14 -0.09 0.05 0.04 -0.03 0.41 0.35 -0.21 33 1 0.05 0.02 0.00 0.02 0.01 -0.00 0.19 0.12 -0.05 34 1 -0.25 0.13 0.03 -0.01 -0.00 -0.01 0.22 -0.11 -0.02 35 1 0.35 0.62 0.27 0.06 0.12 0.05 -0.22 -0.41 -0.21 36 1 0.01 -0.01 -0.01 -0.07 0.01 -0.00 0.00 0.00 0.00 37 1 -0.03 0.02 -0.10 0.16 -0.11 0.48 -0.02 0.01 -0.05 38 1 -0.06 0.03 -0.00 0.34 -0.18 0.04 -0.05 0.03 -0.01 39 1 0.04 -0.03 0.10 -0.16 0.12 -0.43 0.01 -0.01 0.04 40 1 0.12 -0.07 0.01 -0.47 0.23 -0.05 0.04 -0.01 0.01 41 1 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.02 42 1 0.02 0.00 -0.02 -0.01 0.01 -0.00 -0.05 0.02 0.02 43 1 -0.01 0.02 -0.05 -0.01 0.00 -0.00 -0.01 -0.02 0.06 44 1 0.17 0.19 0.09 0.04 0.05 0.02 0.20 0.23 0.07 45 1 0.04 0.14 0.04 0.01 0.02 0.01 0.01 -0.05 -0.02 46 1 0.00 -0.10 -0.04 0.00 -0.02 -0.03 -0.02 0.05 0.03 47 1 -0.07 0.17 0.03 -0.01 0.03 -0.01 0.06 -0.12 -0.01 48 1 -0.14 0.09 0.05 -0.02 0.02 0.01 0.09 -0.07 -0.04 97 98 99 A A A Frequencies -- 1354.0021 1376.9994 1379.1603 Red. masses -- 4.8243 4.1184 1.8204 Frc consts -- 5.2111 4.6009 2.0401 IR Inten -- 6.6655 1.2323 1.2304 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 5 7 0.01 -0.00 0.01 -0.10 0.02 -0.07 -0.10 0.02 -0.06 6 7 -0.01 -0.00 -0.00 0.07 0.00 0.04 0.07 -0.00 0.04 7 7 -0.00 0.00 -0.00 0.06 -0.00 0.04 0.08 -0.01 0.05 8 7 0.02 0.03 -0.10 0.00 -0.01 0.03 -0.00 0.01 -0.02 9 7 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 0.01 -0.03 -0.03 0.02 -0.04 11 6 0.00 0.00 -0.00 -0.04 -0.02 -0.00 -0.06 -0.01 -0.02 12 6 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.02 -0.09 -0.03 13 6 -0.00 -0.01 0.01 0.01 0.02 -0.01 0.05 0.01 0.01 14 6 0.01 -0.00 0.06 0.03 0.01 -0.11 -0.02 0.00 0.08 15 6 -0.01 0.00 -0.02 0.01 -0.01 0.04 -0.01 0.02 -0.02 16 6 -0.01 0.02 -0.04 -0.05 -0.01 0.06 0.03 0.00 -0.03 17 6 0.09 -0.01 -0.03 -0.02 0.00 0.02 0.01 -0.00 -0.01 18 6 -0.06 -0.06 0.20 0.02 0.02 -0.10 -0.01 -0.01 0.05 19 6 0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.19 0.08 0.13 -0.02 0.00 0.08 0.01 0.00 -0.04 21 6 -0.01 0.02 -0.20 -0.00 0.00 -0.03 0.00 -0.00 0.01 22 6 0.10 -0.05 -0.02 0.06 -0.03 -0.01 -0.03 0.01 0.01 23 6 -0.19 0.07 0.28 -0.04 0.02 0.05 0.02 -0.01 -0.02 24 6 0.05 -0.01 -0.12 -0.02 0.02 -0.06 0.01 -0.01 0.03 25 6 0.13 -0.06 -0.05 0.05 -0.02 0.00 -0.02 0.01 -0.00 26 6 -0.00 0.01 -0.01 0.16 -0.11 0.03 -0.01 0.01 -0.01 27 6 0.01 -0.00 -0.01 -0.09 -0.02 0.15 -0.00 0.01 -0.01 28 6 -0.01 0.00 0.00 -0.06 0.10 -0.14 -0.00 -0.01 0.03 29 6 -0.01 0.00 0.00 0.14 -0.09 0.02 -0.02 0.01 0.00 30 6 0.01 -0.00 -0.00 -0.06 -0.02 0.11 0.01 0.00 -0.02 31 6 0.01 -0.00 -0.00 -0.07 0.11 -0.16 0.02 -0.01 0.01 32 1 0.01 0.01 -0.01 -0.05 -0.05 0.03 -0.07 -0.08 0.04 33 1 0.01 0.01 -0.01 -0.13 -0.08 0.03 -0.15 -0.07 0.01 34 1 -0.09 0.05 0.02 0.23 -0.12 -0.03 0.01 -0.00 0.00 35 1 0.00 -0.09 -0.13 -0.20 -0.03 0.56 0.04 -0.11 -0.38 36 1 0.05 0.00 -0.06 -0.05 0.02 0.00 0.03 -0.01 -0.00 37 1 0.12 -0.07 0.17 -0.02 0.02 -0.09 0.01 -0.01 0.04 38 1 0.53 -0.26 0.03 -0.09 0.05 -0.04 0.05 -0.03 0.02 39 1 -0.04 0.06 -0.43 0.00 -0.00 0.02 -0.00 0.00 -0.01 40 1 -0.03 0.02 -0.08 0.01 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.01 -0.00 0.03 0.03 -0.01 -0.05 -0.01 0.00 -0.00 42 1 0.03 -0.02 0.00 -0.15 0.06 0.04 -0.02 0.01 0.00 43 1 0.01 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.00 0.02 44 1 -0.01 -0.00 0.01 0.28 0.31 0.10 0.41 0.58 0.32 45 1 0.00 -0.01 -0.01 -0.03 0.06 0.03 0.03 0.27 0.09 46 1 -0.02 0.02 0.07 0.05 -0.01 -0.12 -0.06 -0.03 0.04 47 1 0.02 -0.02 0.05 -0.04 0.04 -0.10 0.07 -0.10 0.02 48 1 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 -0.09 -0.05 100 101 102 A A A Frequencies -- 1383.9201 1394.8498 1400.5501 Red. masses -- 3.8547 2.1024 2.6582 Frc consts -- 4.3497 2.4101 3.0721 IR Inten -- 1.5675 4.6600 37.8993 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 5 7 0.04 -0.01 0.02 0.14 0.00 0.12 -0.03 -0.00 -0.02 6 7 -0.02 0.00 -0.02 -0.06 0.01 -0.04 0.01 -0.00 0.01 7 7 -0.03 0.00 -0.02 -0.07 -0.01 -0.03 0.02 0.00 0.01 8 7 0.01 0.02 -0.07 -0.00 0.00 -0.01 0.03 0.03 -0.12 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 11 6 0.03 0.01 0.01 0.05 0.04 -0.02 -0.02 -0.01 -0.00 12 6 0.00 0.02 0.01 -0.12 -0.11 -0.09 0.01 0.02 0.01 13 6 -0.05 0.03 -0.00 0.04 0.00 0.02 0.01 -0.03 0.02 14 6 -0.03 -0.03 0.11 0.02 0.03 -0.03 0.06 0.02 -0.13 15 6 -0.00 -0.00 -0.04 -0.00 0.01 0.02 0.01 -0.01 0.04 16 6 0.04 0.01 -0.05 -0.01 -0.01 0.03 -0.08 0.00 0.08 17 6 0.03 0.00 -0.04 -0.00 0.00 -0.00 0.02 0.01 -0.05 18 6 -0.04 -0.04 0.18 -0.00 -0.00 -0.00 -0.05 -0.05 0.20 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.02 0.01 -0.12 0.00 -0.00 -0.00 0.01 0.01 -0.09 21 6 0.01 -0.01 0.03 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.09 0.04 0.02 -0.00 0.00 -0.00 -0.09 0.04 0.00 23 6 0.06 -0.02 -0.06 0.00 -0.00 -0.00 0.04 -0.02 -0.03 24 6 0.04 -0.03 0.08 0.00 -0.00 0.00 0.05 -0.03 0.08 25 6 -0.08 0.04 -0.01 -0.00 0.00 0.00 -0.07 0.04 -0.02 26 6 0.10 -0.06 0.04 0.02 -0.02 -0.01 -0.01 0.01 -0.02 27 6 -0.03 -0.03 0.11 -0.01 0.00 0.01 -0.00 0.01 -0.02 28 6 -0.05 0.10 -0.16 -0.01 0.01 -0.01 0.00 -0.02 0.04 29 6 0.10 -0.06 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 30 6 -0.05 -0.02 0.12 -0.00 0.00 0.00 0.01 0.00 -0.03 31 6 -0.05 0.09 -0.13 0.00 0.00 -0.01 0.01 -0.01 0.02 32 1 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 33 1 0.05 0.02 0.00 0.11 0.08 -0.04 -0.02 -0.01 -0.00 34 1 -0.36 0.19 0.03 -0.14 0.08 0.01 0.19 -0.07 -0.00 35 1 0.26 0.11 -0.51 -0.14 -0.11 0.17 -0.31 -0.13 0.71 36 1 0.12 -0.03 0.00 0.01 -0.00 0.00 0.17 -0.05 0.02 37 1 0.04 -0.03 0.13 -0.00 0.00 -0.00 0.04 -0.02 0.08 38 1 0.18 -0.10 0.06 0.00 -0.00 -0.00 0.23 -0.12 0.05 39 1 -0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.11 40 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.01 41 1 0.02 -0.03 0.04 -0.01 -0.00 0.00 -0.01 0.01 -0.01 42 1 0.04 -0.03 0.03 -0.03 0.02 0.01 -0.04 0.02 0.00 43 1 0.05 -0.01 -0.04 -0.01 0.00 0.00 -0.03 -0.00 0.04 44 1 -0.17 -0.24 -0.09 -0.01 0.19 0.27 0.06 0.05 -0.04 45 1 -0.03 -0.04 -0.02 0.40 0.66 0.26 -0.01 -0.13 -0.04 46 1 -0.03 0.03 0.15 -0.01 -0.04 -0.09 0.07 0.03 -0.12 47 1 0.01 0.01 0.13 0.02 -0.05 -0.09 -0.06 0.05 -0.11 48 1 -0.00 0.02 -0.03 0.02 -0.07 -0.01 -0.00 0.02 0.04 103 104 105 A A A Frequencies -- 1413.9620 1433.2464 1453.0781 Red. masses -- 1.2343 4.9100 2.2252 Frc consts -- 1.4539 5.9425 2.7683 IR Inten -- 9.0699 16.0643 11.1091 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 4 8 -0.01 0.01 -0.00 -0.02 0.00 0.01 -0.02 -0.01 0.04 5 7 0.00 -0.00 0.01 0.00 0.09 -0.12 0.04 0.02 0.01 6 7 -0.00 -0.00 0.00 0.17 0.12 -0.06 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.22 -0.02 -0.09 -0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 -0.01 -0.19 -0.20 0.14 0.02 0.02 -0.02 11 6 -0.01 0.00 -0.01 0.29 0.03 0.13 -0.02 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.07 -0.09 14 6 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.00 0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.02 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.10 -0.02 -0.08 27 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.10 0.04 0.03 28 6 -0.00 -0.00 0.01 -0.00 -0.02 0.03 0.01 -0.06 0.11 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.09 -0.01 -0.07 30 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.04 0.01 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.08 32 1 -0.00 -0.01 0.01 0.01 0.23 -0.29 -0.01 -0.05 0.05 33 1 0.00 0.01 -0.01 -0.17 -0.34 0.33 0.07 0.05 -0.02 34 1 -0.01 -0.01 -0.01 0.20 -0.10 -0.01 0.61 -0.33 -0.04 35 1 -0.05 -0.06 0.01 0.00 -0.01 -0.03 0.19 0.18 -0.15 36 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.07 38 1 -0.00 0.00 0.00 0.02 -0.01 0.00 0.06 -0.03 -0.01 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.08 40 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.05 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.00 0.02 -0.04 0.05 0.07 -0.24 42 1 -0.01 0.01 0.00 -0.07 0.04 -0.01 -0.25 0.16 -0.07 43 1 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.06 -0.14 44 1 0.03 0.07 0.05 0.10 0.17 0.18 -0.02 -0.11 -0.19 45 1 0.04 0.07 0.03 -0.34 -0.07 -0.04 0.15 0.11 0.09 46 1 0.20 0.37 0.40 0.01 0.03 0.07 -0.03 -0.02 0.09 47 1 -0.22 0.35 0.39 -0.01 0.03 0.05 0.01 0.00 -0.02 48 1 0.00 0.53 0.12 -0.02 0.06 0.01 -0.09 0.01 -0.01 106 107 108 A A A Frequencies -- 1463.3440 1481.0304 1499.9609 Red. masses -- 3.2532 1.5925 1.0927 Frc consts -- 4.1044 2.0580 1.4484 IR Inten -- 16.4144 40.6694 5.6946 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 5 7 0.01 0.00 -0.00 -0.05 -0.06 0.03 0.00 0.01 -0.00 6 7 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.00 0.00 -0.00 8 7 0.01 0.02 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.09 0.03 -0.05 -0.01 0.00 0.01 13 6 -0.01 0.01 -0.01 -0.01 -0.02 0.06 -0.01 -0.01 0.03 14 6 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.03 16 6 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 17 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.02 -0.04 0.12 0.00 0.00 -0.01 0.01 -0.00 -0.00 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.04 -0.01 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.15 0.09 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.10 -0.07 0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.08 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.13 0.07 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.11 -0.06 0.12 -0.00 0.00 -0.00 -0.01 0.00 -0.00 26 6 0.03 -0.01 -0.03 0.07 -0.01 -0.07 0.02 -0.00 -0.02 27 6 -0.03 0.01 0.01 -0.05 0.03 -0.00 -0.01 0.01 -0.00 28 6 0.00 -0.01 0.03 -0.01 -0.02 0.07 -0.00 -0.01 0.03 29 6 0.02 -0.00 -0.02 0.04 -0.01 -0.03 0.01 -0.00 -0.01 30 6 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.01 0.00 0.01 31 6 -0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 -0.01 0.01 0.02 0.05 -0.04 -0.00 -0.00 0.00 33 1 0.01 0.00 -0.00 -0.06 -0.01 -0.02 0.00 -0.00 0.00 34 1 0.09 -0.04 -0.00 -0.26 0.13 0.01 -0.11 0.07 0.01 35 1 0.01 0.01 0.03 -0.02 -0.02 0.02 -0.02 0.05 0.09 36 1 0.10 -0.04 0.05 -0.01 0.00 0.00 0.01 -0.00 0.01 37 1 0.06 -0.07 0.51 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.30 0.14 0.11 0.00 -0.00 -0.00 0.01 -0.01 0.00 39 1 0.04 -0.07 0.47 -0.00 0.00 -0.01 0.01 -0.00 0.01 40 1 -0.32 0.15 0.08 0.00 -0.01 -0.00 0.01 -0.01 0.00 41 1 0.01 0.02 -0.05 -0.02 0.04 -0.05 -0.01 0.01 -0.02 42 1 -0.07 0.04 -0.02 -0.13 0.08 -0.03 -0.04 0.03 -0.01 43 1 -0.00 0.02 -0.03 -0.01 0.02 -0.04 0.00 0.01 -0.02 44 1 0.00 -0.01 -0.04 -0.33 -0.21 0.56 0.05 0.03 -0.09 45 1 0.03 -0.01 0.01 -0.52 0.27 -0.06 0.07 -0.09 -0.01 46 1 -0.00 0.00 0.01 0.02 0.02 -0.04 -0.21 -0.33 -0.16 47 1 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.28 -0.27 0.54 48 1 -0.02 -0.01 -0.00 0.03 -0.02 -0.00 0.47 0.29 0.08 109 110 111 A A A Frequencies -- 1503.4700 1507.1828 1509.7500 Red. masses -- 1.4499 1.5069 1.9319 Frc consts -- 1.9309 2.0169 2.5944 IR Inten -- 19.5918 0.3022 72.8533 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 4 8 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.02 -0.00 0.02 5 7 0.02 0.01 -0.01 -0.07 -0.09 0.07 -0.09 -0.12 0.09 6 7 -0.02 -0.02 0.01 0.04 0.04 -0.03 0.05 0.05 -0.04 7 7 -0.01 -0.00 -0.00 0.03 0.00 0.01 0.04 0.01 0.01 8 7 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.02 -0.01 -0.04 -0.04 0.03 -0.04 -0.05 0.04 11 6 -0.01 -0.01 0.01 0.01 0.06 -0.06 0.01 0.07 -0.08 12 6 0.04 -0.02 -0.01 0.01 0.03 -0.01 0.03 0.03 -0.02 13 6 0.01 0.03 -0.09 -0.01 0.00 0.01 0.01 0.04 -0.07 14 6 0.00 -0.00 -0.01 0.02 0.01 -0.02 -0.03 -0.02 0.02 15 6 0.01 0.01 -0.02 0.03 0.02 -0.02 -0.03 -0.01 0.01 16 6 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.02 17 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 18 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.02 0.00 0.01 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 26 6 -0.05 -0.01 0.08 0.00 0.00 -0.01 -0.03 -0.00 0.04 27 6 0.04 -0.02 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 28 6 0.01 0.02 -0.06 0.00 -0.00 0.01 0.01 0.01 -0.04 29 6 -0.04 0.00 0.04 0.01 -0.00 -0.01 -0.02 0.00 0.02 30 6 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.00 -0.01 31 6 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.01 32 1 -0.01 -0.03 0.04 0.03 0.10 -0.11 0.04 0.12 -0.13 33 1 0.04 0.02 -0.00 -0.11 -0.03 -0.03 -0.14 -0.04 -0.04 34 1 0.42 -0.22 -0.03 -0.04 0.03 0.00 0.33 -0.16 -0.02 35 1 0.02 0.05 0.05 -0.03 -0.04 0.05 0.08 0.10 -0.05 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 39 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 40 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 41 1 0.01 -0.03 0.05 0.01 0.01 -0.01 0.02 -0.02 0.00 42 1 0.09 -0.06 0.04 -0.00 0.01 -0.01 0.05 -0.04 0.01 43 1 -0.02 -0.02 0.07 0.01 0.00 -0.02 0.00 -0.01 0.02 44 1 -0.21 -0.14 0.35 0.04 -0.02 -0.19 -0.08 -0.12 -0.07 45 1 -0.36 0.29 0.02 0.32 0.01 0.04 0.25 0.23 0.09 46 1 -0.20 -0.23 0.21 -0.26 -0.24 0.49 0.18 0.14 -0.42 47 1 0.19 -0.21 0.11 0.19 -0.27 -0.16 -0.12 0.19 0.23 48 1 -0.09 0.23 0.05 -0.46 0.23 0.04 0.45 -0.13 -0.02 112 113 114 A A A Frequencies -- 1529.9894 1548.8551 1576.6015 Red. masses -- 3.3198 3.6623 6.6552 Frc consts -- 4.5787 5.1763 9.7467 IR Inten -- 9.6041 200.0305 37.5437 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 8 7 0.03 -0.02 0.05 0.00 -0.00 -0.00 -0.25 0.14 -0.21 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 13 6 -0.00 0.01 -0.02 0.04 -0.03 0.02 0.01 -0.01 0.03 14 6 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.04 -0.09 15 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 16 6 -0.06 0.05 -0.10 -0.01 0.00 0.00 0.31 -0.21 0.36 17 6 -0.19 0.05 0.01 0.00 0.00 -0.00 -0.02 0.01 0.00 18 6 0.24 -0.06 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.06 19 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.03 -0.02 0.04 -0.00 0.00 -0.00 0.11 -0.06 0.05 21 6 0.00 0.01 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.03 22 6 -0.09 0.04 0.01 -0.00 0.00 -0.00 -0.05 0.03 -0.02 23 6 0.07 -0.04 0.12 0.00 -0.00 -0.00 0.03 -0.03 0.13 24 6 0.03 -0.01 -0.11 -0.00 0.00 0.00 -0.01 0.02 -0.15 25 6 -0.15 0.07 -0.01 0.00 -0.00 -0.00 -0.09 0.04 0.04 26 6 -0.00 0.00 0.01 -0.12 0.11 -0.11 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.03 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.18 -0.05 -0.09 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 -0.06 0.07 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.11 -0.03 0.20 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.21 -0.08 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 33 1 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 34 1 0.11 -0.05 0.00 0.08 -0.04 0.00 -0.11 0.07 -0.01 35 1 0.01 -0.00 0.05 -0.06 -0.06 0.06 0.05 0.06 -0.30 36 1 0.13 -0.10 0.20 0.00 -0.00 -0.00 -0.09 0.02 -0.04 37 1 0.14 -0.10 0.28 0.00 -0.00 0.00 0.08 -0.05 0.15 38 1 0.36 -0.19 0.08 0.00 -0.00 0.00 0.22 -0.11 0.02 39 1 0.19 -0.13 0.31 -0.00 0.00 -0.00 0.15 -0.10 0.29 40 1 0.43 -0.22 0.08 -0.00 0.00 -0.00 0.25 -0.14 0.10 41 1 0.00 -0.00 -0.00 0.28 0.01 -0.38 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.35 -0.14 -0.12 0.01 -0.00 -0.00 43 1 -0.00 -0.00 0.00 0.32 0.04 -0.49 0.01 -0.00 -0.00 44 1 -0.03 -0.03 0.03 -0.01 0.04 0.11 0.04 0.03 -0.04 45 1 -0.01 0.07 0.02 -0.09 0.01 -0.02 0.03 -0.09 -0.02 46 1 0.06 0.06 -0.08 -0.00 0.00 0.01 -0.06 -0.05 0.13 47 1 -0.05 0.06 -0.04 0.00 -0.00 0.02 0.05 -0.06 0.07 48 1 0.03 -0.10 -0.02 0.01 0.02 0.01 -0.04 0.18 0.04 115 116 117 A A A Frequencies -- 1586.5399 1589.9921 1631.2629 Red. masses -- 4.6940 5.2682 7.4565 Frc consts -- 6.9614 7.8470 11.6904 IR Inten -- 63.3609 1.7807 0.5638 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.15 -0.08 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.08 -0.10 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.18 -0.10 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.09 0.05 -0.07 -0.08 0.04 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.16 0.20 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.31 0.17 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 12 6 0.04 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.01 -0.00 0.01 0.08 -0.05 0.07 0.08 -0.04 0.07 17 6 0.00 -0.00 -0.00 -0.24 0.06 0.01 -0.09 0.02 0.02 18 6 -0.01 0.00 -0.00 0.34 -0.12 0.09 0.15 -0.03 -0.05 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 20 6 0.00 -0.00 0.00 -0.14 0.08 -0.18 -0.26 0.09 0.30 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.14 0.07 -0.01 -0.23 22 6 -0.00 0.00 -0.00 0.17 -0.08 -0.03 -0.20 0.09 0.10 23 6 0.00 -0.00 0.00 -0.15 0.08 -0.02 0.20 -0.07 -0.27 24 6 -0.00 0.00 -0.01 0.05 -0.03 0.08 -0.05 0.00 0.24 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.21 -0.09 -0.12 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.12 -0.38 0.40 -0.00 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.39 -0.36 0.23 -0.01 -0.01 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.00 0.00 -0.01 35 1 -0.00 -0.00 -0.01 0.02 0.02 -0.08 0.02 0.02 -0.08 36 1 -0.00 0.00 -0.00 0.16 -0.11 0.25 -0.03 -0.03 0.07 37 1 0.01 -0.00 0.01 -0.22 0.11 -0.39 0.22 -0.12 0.16 38 1 0.01 -0.01 0.00 -0.33 0.18 -0.12 0.23 -0.14 0.18 39 1 0.01 -0.00 0.01 -0.07 0.06 -0.29 -0.22 0.12 -0.20 40 1 0.01 -0.01 0.00 -0.18 0.10 -0.07 -0.22 0.12 -0.20 41 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.05 0.00 0.00 -0.01 0.01 0.01 -0.01 45 1 0.10 -0.00 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 46 1 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.00 0.02 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 48 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 0.01 118 119 120 A A A Frequencies -- 1669.0683 1685.5294 1693.2786 Red. masses -- 7.7031 6.0184 7.8934 Frc consts -- 12.6434 10.0741 13.3343 IR Inten -- 13.9443 32.3268 7.5544 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.15 0.08 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.10 0.25 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.10 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.25 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.30 0.17 -0.03 0.00 -0.00 -0.00 0.07 0.06 -0.24 27 6 0.18 -0.07 -0.06 -0.00 0.00 0.00 -0.16 -0.07 0.36 28 6 -0.28 0.19 -0.08 0.00 0.00 -0.00 0.02 0.12 -0.31 29 6 0.38 -0.21 0.01 -0.00 0.00 0.00 -0.07 -0.03 0.15 30 6 -0.18 0.09 0.02 0.00 0.00 -0.00 0.15 0.07 -0.33 31 6 0.20 -0.17 0.14 -0.00 -0.00 0.00 -0.00 -0.14 0.32 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.07 -0.04 0.01 -0.01 0.00 0.00 -0.06 0.03 -0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.06 0.05 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.31 -0.16 -0.05 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.03 -0.05 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.16 0.05 0.00 -0.00 -0.00 41 1 0.01 -0.10 0.22 0.00 0.00 -0.00 0.28 -0.01 -0.32 42 1 -0.47 0.23 0.07 0.00 -0.00 0.00 0.03 -0.09 0.17 43 1 -0.10 0.12 -0.14 -0.00 -0.00 0.00 -0.25 0.01 0.29 44 1 0.01 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.04 45 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.01 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2369.0022 3077.8735 3119.0255 Red. masses -- 12.6768 1.0351 1.0612 Frc consts -- 41.9171 5.7774 6.0824 IR Inten -- 51.1262 17.2547 7.4347 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.40 0.23 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 -0.04 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.55 -0.32 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.22 -0.16 0.07 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.49 0.41 -0.19 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.22 0.64 46 1 0.00 -0.00 -0.00 -0.42 0.27 -0.10 -0.03 0.02 -0.01 47 1 -0.00 -0.00 -0.00 0.51 0.35 -0.10 -0.01 -0.01 0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.56 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3124.1683 3162.8904 3180.3692 Red. masses -- 1.0826 1.1032 1.1028 Frc consts -- 6.2257 6.5024 6.5722 IR Inten -- 3.3236 19.5690 5.2540 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.04 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.05 0.05 -0.06 -0.07 0.03 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.74 -0.54 0.22 -0.02 0.01 -0.00 0.11 -0.08 0.03 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.14 -0.12 0.05 -0.00 0.00 -0.00 -0.05 0.04 -0.02 45 1 0.03 0.07 -0.21 -0.00 -0.00 0.00 0.01 0.02 -0.07 46 1 -0.10 0.06 -0.02 -0.06 0.06 -0.03 0.69 -0.46 0.16 47 1 -0.04 -0.03 0.01 -0.58 -0.40 0.10 0.22 0.17 -0.05 48 1 0.00 0.01 -0.04 -0.00 -0.20 0.66 -0.02 -0.12 0.39 127 128 129 A A A Frequencies -- 3183.6422 3215.3820 3227.8900 Red. masses -- 1.1071 1.0884 1.0892 Frc consts -- 6.6115 6.6301 6.6865 IR Inten -- 2.6917 4.8287 0.9927 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.03 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.74 -0.36 -0.35 -0.04 0.02 0.02 38 1 -0.00 0.00 0.00 -0.07 -0.00 0.43 0.00 0.00 -0.01 39 1 0.00 -0.00 -0.00 0.03 -0.02 -0.02 0.71 -0.32 -0.32 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.08 -0.01 0.53 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.53 -0.44 0.20 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.11 -0.21 0.64 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.07 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3233.3250 3235.7523 3243.8998 Red. masses -- 1.0892 1.0956 1.0954 Frc consts -- 6.7092 6.7587 6.7917 IR Inten -- 1.1594 2.9810 0.5027 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.02 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.36 0.17 0.16 0.04 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.13 -0.01 0.88 0.01 0.00 -0.07 39 1 -0.00 0.00 0.00 -0.05 0.02 0.02 -0.45 0.20 0.20 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.06 -0.12 -0.01 0.83 41 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.07 0.19 -0.51 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.60 -0.47 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3247.5716 3267.4292 3287.4839 Red. masses -- 1.0964 1.0915 1.0954 Frc consts -- 6.8132 6.8659 6.9751 IR Inten -- 0.2366 8.4100 5.3226 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.03 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.04 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.01 0.38 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.33 -0.21 0.45 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 0.01 -0.00 0.72 -0.55 0.41 -0.00 0.00 -0.00 42 1 -0.11 -0.28 0.77 -0.00 -0.01 0.02 0.00 0.00 -0.00 43 1 0.40 -0.31 0.21 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3291.2799 3292.8108 3646.7125 Red. masses -- 1.1008 1.0950 1.0665 Frc consts -- 7.0258 6.9954 8.3567 IR Inten -- 0.4909 5.0997 489.1468 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.06 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.05 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.04 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.52 -0.01 -0.29 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.44 -0.29 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.41 0.90 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.49 -0.18 0.84 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7702.47503******************** X 0.08725 0.97370 -0.21046 Y -0.50747 0.22524 0.83171 Z 0.85724 0.03424 0.51378 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01124 0.00355 0.00317 Rotational constants (GHZ): 0.23431 0.07405 0.06609 Zero-point vibrational energy 948808.4 (Joules/Mol) 226.77066 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.42 34.43 38.66 46.99 53.06 (Kelvin) 70.53 92.43 100.31 114.86 124.92 155.98 202.25 222.60 232.22 254.45 281.16 297.08 324.98 335.04 371.97 401.67 414.08 424.76 448.34 477.60 496.29 557.90 568.28 587.80 588.08 600.62 629.83 647.80 679.33 695.99 776.52 788.49 814.25 821.23 834.48 848.60 864.38 909.64 933.02 947.41 950.42 981.71 1009.26 1017.96 1039.17 1054.37 1063.50 1113.06 1125.87 1131.87 1136.80 1161.10 1195.15 1223.20 1223.55 1250.60 1268.09 1295.88 1297.75 1307.45 1343.99 1356.59 1389.91 1403.78 1407.90 1429.85 1445.78 1481.67 1495.18 1497.67 1525.05 1546.47 1577.49 1618.46 1628.52 1656.63 1665.77 1682.96 1707.23 1727.99 1749.30 1761.17 1786.84 1792.72 1797.41 1809.49 1831.96 1899.37 1911.93 1916.41 1923.30 1948.11 1981.19 1984.30 1991.15 2006.88 2015.08 2034.38 2062.12 2090.66 2105.43 2130.87 2158.11 2163.16 2168.50 2172.19 2201.31 2228.46 2268.38 2282.68 2287.64 2347.02 2401.42 2425.10 2436.25 3408.47 4428.37 4487.58 4494.98 4550.69 4575.84 4580.55 4626.22 4644.21 4652.03 4655.53 4667.25 4672.53 4701.10 4729.96 4735.42 4737.62 5246.81 Zero-point correction= 0.361382 (Hartree/Particle) Thermal correction to Energy= 0.387664 Thermal correction to Enthalpy= 0.388608 Thermal correction to Gibbs Free Energy= 0.301461 Sum of electronic and zero-point Energies= -1793.881159 Sum of electronic and thermal Energies= -1793.854877 Sum of electronic and thermal Enthalpies= -1793.853933 Sum of electronic and thermal Free Energies= -1793.941079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.263 100.790 183.416 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.881 Vibrational 241.485 94.828 102.420 Vibration 1 0.593 1.987 7.415 Vibration 2 0.593 1.985 6.278 Vibration 3 0.593 1.984 6.048 Vibration 4 0.594 1.983 5.661 Vibration 5 0.594 1.982 5.420 Vibration 6 0.595 1.978 4.856 Vibration 7 0.597 1.971 4.323 Vibration 8 0.598 1.969 4.161 Vibration 9 0.600 1.963 3.895 Vibration 10 0.601 1.958 3.730 Vibration 11 0.606 1.942 3.297 Vibration 12 0.615 1.913 2.796 Vibration 13 0.620 1.897 2.613 Vibration 14 0.622 1.890 2.533 Vibration 15 0.628 1.871 2.361 Vibration 16 0.636 1.846 2.176 Vibration 17 0.641 1.831 2.075 Vibration 18 0.650 1.802 1.911 Vibration 19 0.654 1.791 1.857 Vibration 20 0.667 1.748 1.672 Vibration 21 0.679 1.712 1.539 Vibration 22 0.685 1.696 1.487 Vibration 23 0.689 1.683 1.444 Vibration 24 0.700 1.652 1.354 Vibration 25 0.714 1.612 1.251 Vibration 26 0.723 1.586 1.189 Vibration 27 0.756 1.496 1.009 Vibration 28 0.762 1.481 0.981 Vibration 29 0.773 1.452 0.932 Vibration 30 0.773 1.451 0.931 Vibration 31 0.780 1.432 0.901 Vibration 32 0.798 1.388 0.834 Vibration 33 0.809 1.360 0.795 Vibration 34 0.829 1.312 0.732 Vibration 35 0.840 1.286 0.700 Vibration 36 0.895 1.162 0.566 Vibration 37 0.903 1.144 0.548 Vibration 38 0.922 1.105 0.512 Vibration 39 0.927 1.094 0.503 Vibration 40 0.937 1.075 0.485 Vibration 41 0.947 1.054 0.468 Vibration 42 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.217538-138 -138.662465 -319.282125 Total V=0 0.364412D+28 27.561592 63.462911 Vib (Bot) 0.236299-154 -154.626539 -356.040763 Vib (Bot) 1 0.153506D+02 1.186126 2.731155 Vib (Bot) 2 0.865374D+01 0.937204 2.157992 Vib (Bot) 3 0.770650D+01 0.886857 2.042063 Vib (Bot) 4 0.633857D+01 0.801991 1.846653 Vib (Bot) 5 0.561162D+01 0.749088 1.724839 Vib (Bot) 6 0.421742D+01 0.625047 1.439224 Vib (Bot) 7 0.321291D+01 0.506899 1.167177 Vib (Bot) 8 0.295829D+01 0.471041 1.084611 Vib (Bot) 9 0.257988D+01 0.411600 0.947744 Vib (Bot) 10 0.236927D+01 0.374614 0.862581 Vib (Bot) 11 0.188985D+01 0.276428 0.636500 Vib (Bot) 12 0.144630D+01 0.160259 0.369011 Vib (Bot) 13 0.130878D+01 0.116865 0.269092 Vib (Bot) 14 0.125204D+01 0.097620 0.224778 Vib (Bot) 15 0.113693D+01 0.055732 0.128327 Vib (Bot) 16 0.102213D+01 0.009506 0.021888 Vib (Bot) 17 0.963265D+00 -0.016254 -0.037427 Vib (Bot) 18 0.873540D+00 -0.058717 -0.135201 Vib (Bot) 19 0.844748D+00 -0.073273 -0.168717 Vib (Bot) 20 0.751816D+00 -0.123888 -0.285263 Vib (Bot) 21 0.688980D+00 -0.161794 -0.372544 Vib (Bot) 22 0.665254D+00 -0.177013 -0.407587 Vib (Bot) 23 0.645907D+00 -0.189830 -0.437100 Vib (Bot) 24 0.606251D+00 -0.217347 -0.500461 Vib (Bot) 25 0.562196D+00 -0.250112 -0.575904 Vib (Bot) 26 0.536624D+00 -0.270330 -0.622458 Vib (Bot) 27 0.463732D+00 -0.333733 -0.768449 Vib (Bot) 28 0.452916D+00 -0.343982 -0.792049 Vib (Bot) 29 0.433531D+00 -0.362979 -0.835791 Vib (Bot) 30 0.433257D+00 -0.363254 -0.836424 Vib (Bot) 31 0.421436D+00 -0.375268 -0.864087 Vib (Bot) 32 0.395607D+00 -0.402737 -0.927335 Vib (Bot) 33 0.380803D+00 -0.419300 -0.965473 Vib (Bot) 34 0.356587D+00 -0.447834 -1.031177 Vib (Bot) 35 0.344630D+00 -0.462647 -1.065285 Vib (Bot) 36 0.293639D+00 -0.532187 -1.225405 Vib (Bot) 37 0.286899D+00 -0.542271 -1.248624 Vib (Bot) 38 0.273043D+00 -0.563769 -1.298127 Vib (Bot) 39 0.269430D+00 -0.569554 -1.311446 Vib (Bot) 40 0.262730D+00 -0.580490 -1.336627 Vib (Bot) 41 0.255817D+00 -0.592070 -1.363292 Vib (Bot) 42 0.248347D+00 -0.604942 -1.392929 Vib (V=0) 0.395839D+12 11.597519 26.704273 Vib (V=0) 1 0.158588D+02 1.200269 2.763721 Vib (V=0) 2 0.916817D+01 0.962283 2.215738 Vib (V=0) 3 0.822270D+01 0.915014 2.106898 Vib (V=0) 4 0.685826D+01 0.836214 1.925454 Vib (V=0) 5 0.613385D+01 0.787733 1.813823 Vib (V=0) 6 0.474696D+01 0.676415 1.557504 Vib (V=0) 7 0.375158D+01 0.574215 1.322178 Vib (V=0) 8 0.350025D+01 0.544099 1.252833 Vib (V=0) 9 0.312789D+01 0.495251 1.140358 Vib (V=0) 10 0.292145D+01 0.465599 1.072081 Vib (V=0) 11 0.245488D+01 0.390030 0.898077 Vib (V=0) 12 0.203029D+01 0.307559 0.708180 Vib (V=0) 13 0.190103D+01 0.278990 0.642397 Vib (V=0) 14 0.184819D+01 0.266747 0.614207 Vib (V=0) 15 0.174201D+01 0.241052 0.555042 Vib (V=0) 16 0.163787D+01 0.214279 0.493397 Vib (V=0) 17 0.158530D+01 0.200112 0.460775 Vib (V=0) 18 0.150651D+01 0.177973 0.409799 Vib (V=0) 19 0.148163D+01 0.170740 0.393143 Vib (V=0) 20 0.140290D+01 0.147027 0.338541 Vib (V=0) 21 0.135129D+01 0.130748 0.301059 Vib (V=0) 22 0.133220D+01 0.124570 0.286834 Vib (V=0) 23 0.131682D+01 0.119526 0.275220 Vib (V=0) 24 0.128584D+01 0.109186 0.251410 Vib (V=0) 25 0.125237D+01 0.097734 0.225040 Vib (V=0) 26 0.123346D+01 0.091125 0.209824 Vib (V=0) 27 0.118194D+01 0.072597 0.167160 Vib (V=0) 28 0.117464D+01 0.069903 0.160958 Vib (V=0) 29 0.116178D+01 0.065123 0.149951 Vib (V=0) 30 0.116160D+01 0.065056 0.149797 Vib (V=0) 31 0.115392D+01 0.062175 0.143163 Vib (V=0) 32 0.113758D+01 0.055981 0.128901 Vib (V=0) 33 0.112850D+01 0.052501 0.120888 Vib (V=0) 34 0.111413D+01 0.046935 0.108073 Vib (V=0) 35 0.110726D+01 0.044251 0.101892 Vib (V=0) 36 0.107985D+01 0.033363 0.076820 Vib (V=0) 37 0.107646D+01 0.032000 0.073682 Vib (V=0) 38 0.106969D+01 0.029260 0.067374 Vib (V=0) 39 0.106797D+01 0.028560 0.065762 Vib (V=0) 40 0.106482D+01 0.027278 0.062810 Vib (V=0) 41 0.106164D+01 0.025978 0.059817 Vib (V=0) 42 0.105828D+01 0.024600 0.056645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.256289D+08 7.408730 17.059232 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000001170 -0.000000822 2 9 0.000000220 -0.000000580 -0.000000626 3 9 0.000000801 0.000001203 0.000000764 4 8 0.000000180 0.000000753 -0.000000458 5 7 -0.000000957 0.000001085 -0.000000645 6 7 0.000000021 0.000000375 0.000001024 7 7 -0.000001283 0.000000610 0.000000793 8 7 0.000000021 -0.000000456 0.000000149 9 7 -0.000000812 0.000000887 0.000000106 10 6 -0.000001064 0.000000702 0.000001300 11 6 -0.000000751 0.000000252 0.000001092 12 6 -0.000000650 -0.000000055 -0.000000285 13 6 0.000000351 -0.000000351 0.000000161 14 6 0.000000409 -0.000000335 -0.000000374 15 6 0.000001444 -0.000000428 -0.000000641 16 6 0.000000110 -0.000000466 -0.000000786 17 6 -0.000000464 -0.000001028 -0.000000471 18 6 0.000000328 -0.000000790 -0.000000171 19 6 0.000000246 -0.000000092 0.000000895 20 6 -0.000000742 -0.000000156 -0.000000742 21 6 -0.000000341 -0.000000493 0.000000346 22 6 -0.000000787 -0.000000288 -0.000000427 23 6 -0.000000537 0.000000509 0.000000376 24 6 -0.000000013 0.000000232 0.000000372 25 6 0.000000314 0.000000181 -0.000000943 26 6 -0.000000059 0.000000110 0.000000293 27 6 0.000000576 0.000000914 -0.000000056 28 6 0.000001010 0.000000314 0.000000369 29 6 0.000001453 0.000000325 -0.000000152 30 6 -0.000000702 0.000000297 0.000000514 31 6 0.000000537 -0.000000142 -0.000000341 32 1 -0.000001259 0.000001038 0.000001123 33 1 -0.000000793 0.000000367 0.000000360 34 1 0.000000077 0.000000004 0.000000565 35 1 0.000000040 -0.000000589 -0.000000656 36 1 -0.000000252 -0.000001142 -0.000001266 37 1 -0.000000496 -0.000000916 -0.000000623 38 1 -0.000000757 -0.000000434 -0.000000114 39 1 0.000000462 0.000000570 0.000000369 40 1 0.000000229 0.000000215 0.000000805 41 1 0.000000754 0.000000645 0.000000465 42 1 0.000000807 0.000000553 0.000000174 43 1 0.000000548 -0.000000343 -0.000000182 44 1 -0.000000357 -0.000000502 -0.000000031 45 1 -0.000000717 -0.000000371 0.000000108 46 1 0.000000934 0.000000039 -0.000000388 47 1 0.000000868 -0.000000742 -0.000000794 48 1 0.000001093 -0.000000310 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001453 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00006 0.00012 0.00017 0.00034 0.00047 Eigenvalues --- 0.00066 0.00087 0.00132 0.00148 0.00183 Eigenvalues --- 0.00224 0.00265 0.00523 0.00690 0.00850 Eigenvalues --- 0.00875 0.01008 0.01143 0.01325 0.01422 Eigenvalues --- 0.01462 0.01486 0.01706 0.02029 0.02092 Eigenvalues --- 0.02413 0.02620 0.02650 0.03232 0.03285 Eigenvalues --- 0.03425 0.03542 0.03771 0.03918 0.04024 Eigenvalues --- 0.04579 0.04948 0.05025 0.05236 0.05315 Eigenvalues --- 0.05702 0.05919 0.05956 0.06083 0.06189 Eigenvalues --- 0.06367 0.07055 0.07418 0.07753 0.08026 Eigenvalues --- 0.08328 0.08482 0.08769 0.09192 0.09287 Eigenvalues --- 0.09422 0.09934 0.10248 0.10617 0.10874 Eigenvalues --- 0.11455 0.11780 0.12011 0.12362 0.13406 Eigenvalues --- 0.13781 0.14604 0.15828 0.15978 0.18016 Eigenvalues --- 0.18247 0.18864 0.19119 0.19260 0.19441 Eigenvalues --- 0.20474 0.21410 0.22115 0.22249 0.23728 Eigenvalues --- 0.24513 0.25434 0.25644 0.26944 0.27659 Eigenvalues --- 0.28496 0.29249 0.29748 0.29873 0.32235 Eigenvalues --- 0.35849 0.37782 0.40401 0.44777 0.44872 Eigenvalues --- 0.46212 0.49980 0.53880 0.57359 0.59422 Eigenvalues --- 0.61421 0.66071 0.66791 0.68655 0.69501 Eigenvalues --- 0.71463 0.72078 0.73295 0.78549 0.79265 Eigenvalues --- 0.80251 0.83444 0.85836 0.86294 0.86655 Eigenvalues --- 0.88903 0.90814 0.91473 0.93709 0.97949 Eigenvalues --- 0.98550 0.99282 1.00240 1.04351 1.06680 Eigenvalues --- 1.10366 1.12785 1.15577 1.17128 1.18458 Eigenvalues --- 1.23999 1.26319 1.28512 1.29470 1.30594 Eigenvalues --- 1.31535 1.36278 2.70909 Angle between quadratic step and forces= 83.90 degrees. Linear search not attempted -- first point. B after Tr= -0.000376 -0.000001 0.000028 Rot= 1.000000 0.000001 -0.000005 0.000008 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66550 -0.00000 0.00000 0.00016 0.00015 -5.66535 Y1 15.04197 -0.00000 0.00000 0.00038 0.00050 15.04246 Z1 12.62252 -0.00000 0.00000 0.00012 0.00018 12.62270 X2 -3.90204 0.00000 0.00000 0.00009 0.00010 -3.90193 Y2 20.36267 -0.00000 0.00000 0.00011 0.00018 20.36286 Z2 5.33479 -0.00000 0.00000 0.00000 0.00003 5.33483 X3 4.57305 0.00000 0.00000 -0.00030 -0.00037 4.57268 Y3 18.05618 0.00000 0.00000 -0.00064 -0.00072 18.05546 Z3 0.03451 0.00000 0.00000 -0.00029 -0.00033 0.03418 X4 1.97449 0.00000 0.00000 0.00017 0.00014 1.97463 Y4 15.87427 0.00000 0.00000 0.00030 0.00028 15.87455 Z4 8.41729 -0.00000 0.00000 0.00013 0.00011 8.41740 X5 2.06464 -0.00000 0.00000 -0.00003 0.00004 2.06468 Y5 21.00452 0.00000 0.00000 0.00033 0.00031 21.00483 Z5 9.68164 -0.00000 0.00000 -0.00010 -0.00012 9.68152 X6 3.88614 0.00000 0.00000 -0.00004 0.00003 3.88617 Y6 20.42595 0.00000 0.00000 0.00052 0.00047 20.42642 Z6 11.36777 0.00000 0.00000 -0.00002 -0.00006 11.36772 X7 5.29198 -0.00000 0.00000 -0.00010 0.00000 5.29198 Y7 23.34536 0.00000 0.00000 0.00038 0.00031 23.34566 Z7 8.57057 0.00000 0.00000 -0.00018 -0.00024 8.57033 X8 -0.98767 0.00000 0.00000 0.00011 0.00008 -0.98759 Y8 13.91618 -0.00000 0.00000 0.00017 0.00021 13.91639 Z8 12.22156 0.00000 0.00000 0.00014 0.00016 12.22172 X9 7.21781 -0.00000 0.00000 -0.00024 -0.00027 7.21753 Y9 8.15801 0.00000 0.00000 -0.00078 -0.00086 8.15715 Z9 22.56108 0.00000 0.00000 -0.00011 -0.00016 22.56092 X10 5.77168 -0.00000 0.00000 -0.00009 0.00001 5.77168 Y10 21.88306 0.00000 0.00000 0.00055 0.00046 21.88352 Z10 10.62389 0.00000 0.00000 -0.00007 -0.00013 10.62376 X11 2.94287 -0.00000 0.00000 -0.00006 0.00002 2.94290 Y11 22.72679 0.00000 0.00000 0.00025 0.00022 22.72700 Z11 8.02256 0.00000 0.00000 -0.00019 -0.00023 8.02234 X12 -0.29073 -0.00000 0.00000 0.00002 0.00006 -0.29067 Y12 19.64867 -0.00000 0.00000 0.00025 0.00027 19.64894 Z12 9.68491 -0.00000 0.00000 -0.00005 -0.00005 9.68486 X13 -0.18009 0.00000 0.00000 0.00011 0.00010 -0.17999 Y13 17.32064 -0.00000 0.00000 0.00019 0.00020 17.32084 Z13 7.89552 0.00000 0.00000 0.00005 0.00005 7.89557 X14 -2.62447 0.00000 0.00000 0.00018 0.00015 -2.62432 Y14 15.69349 -0.00000 0.00000 0.00009 0.00015 15.69364 Z14 8.22476 -0.00000 0.00000 0.00009 0.00011 8.22488 X15 -2.57181 0.00000 0.00000 0.00038 0.00029 -2.57152 Y15 13.38175 -0.00000 0.00000 -0.00002 0.00003 13.38178 Z15 6.48014 -0.00000 0.00000 0.00024 0.00027 6.48041 X16 -2.85825 0.00000 0.00000 0.00015 0.00013 -2.85813 Y16 14.85219 -0.00000 0.00000 0.00023 0.00030 14.85249 Z16 10.92447 -0.00000 0.00000 0.00013 0.00016 10.92462 X17 -4.16025 -0.00000 0.00000 0.00009 0.00008 -4.16017 Y17 13.77433 -0.00000 0.00000 0.00029 0.00039 13.77472 Z17 15.20122 -0.00000 0.00000 0.00012 0.00016 15.20138 X18 -1.67036 0.00000 0.00000 0.00007 0.00006 -1.67030 Y18 13.30749 -0.00000 0.00000 0.00017 0.00023 13.30772 Z18 14.65493 -0.00000 0.00000 0.00013 0.00015 14.65508 X19 5.71622 0.00000 0.00000 -0.00019 -0.00022 5.71600 Y19 9.04172 -0.00000 0.00000 -0.00058 -0.00065 9.04107 Z19 21.22278 0.00000 0.00000 -0.00004 -0.00008 21.22270 X20 0.22394 -0.00000 0.00000 0.00001 -0.00001 0.22393 Y20 12.23160 -0.00000 0.00000 0.00001 0.00003 12.23164 Z20 16.36912 -0.00000 0.00000 0.00011 0.00011 16.36923 X21 -0.15702 -0.00000 0.00000 -0.00035 -0.00035 -0.15737 Y21 12.18920 -0.00000 0.00000 -0.00082 -0.00078 12.18842 Z21 18.99062 0.00000 0.00000 0.00004 0.00005 18.99067 X22 1.63409 -0.00000 0.00000 -0.00043 -0.00042 1.63366 Y22 11.14139 -0.00000 0.00000 -0.00101 -0.00100 11.14039 Z22 20.58792 -0.00000 0.00000 -0.00000 -0.00001 20.58791 X23 3.86320 -0.00000 0.00000 -0.00012 -0.00014 3.86306 Y23 10.12377 0.00000 0.00000 -0.00036 -0.00040 10.12338 Z23 19.57997 0.00000 0.00000 0.00002 -0.00000 19.57997 X24 4.27274 -0.00000 0.00000 0.00025 0.00020 4.27294 Y24 10.17704 0.00000 0.00000 0.00047 0.00042 10.17747 Z24 16.96446 0.00000 0.00000 0.00010 0.00007 16.96453 X25 2.46542 0.00000 0.00000 0.00031 0.00026 2.46568 Y25 11.22303 0.00000 0.00000 0.00064 0.00062 11.22365 Z25 15.38159 -0.00000 0.00000 0.00014 0.00013 15.38172 X26 0.06125 -0.00000 0.00000 0.00005 0.00003 0.06128 Y26 18.24554 0.00000 0.00000 0.00003 0.00004 18.24558 Z26 5.18662 0.00000 0.00000 -0.00001 -0.00001 5.18661 X27 2.22096 0.00000 0.00000 -0.00005 -0.00009 2.22086 Y27 17.68855 0.00000 0.00000 -0.00016 -0.00019 17.68836 Z27 3.78335 -0.00000 0.00000 -0.00008 -0.00011 3.78325 X28 2.47722 0.00000 0.00000 -0.00018 -0.00023 2.47699 Y28 18.61896 0.00000 0.00000 -0.00042 -0.00046 18.61851 Z28 1.34446 0.00000 0.00000 -0.00020 -0.00022 1.34424 X29 0.63875 0.00000 0.00000 -0.00020 -0.00024 0.63851 Y29 20.11587 0.00000 0.00000 -0.00046 -0.00047 20.11540 Z29 0.22054 -0.00000 0.00000 -0.00022 -0.00023 0.22031 X30 -1.52558 -0.00000 0.00000 -0.00010 -0.00011 -1.52569 Y30 20.68607 0.00000 0.00000 -0.00026 -0.00024 20.68584 Z30 1.60171 0.00000 0.00000 -0.00015 -0.00014 1.60158 X31 -1.77578 0.00000 0.00000 0.00001 0.00001 -1.77577 Y31 19.74972 -0.00000 0.00000 -0.00004 0.00000 19.74972 Z31 4.03537 -0.00000 0.00000 -0.00005 -0.00004 4.03533 X32 7.56004 -0.00000 0.00000 -0.00012 -0.00002 7.56002 Y32 21.89962 0.00000 0.00000 0.00071 0.00060 21.90022 Z32 11.61153 0.00000 0.00000 -0.00000 -0.00008 11.61145 X33 1.81528 -0.00000 0.00000 -0.00006 0.00002 1.81530 Y33 23.45722 0.00000 0.00000 0.00012 0.00009 23.45731 Z33 6.48382 0.00000 0.00000 -0.00025 -0.00028 6.48353 X34 1.71904 0.00000 0.00000 0.00016 0.00014 1.71918 Y34 15.13212 0.00000 0.00000 0.00032 0.00031 15.13243 Z34 10.08395 0.00000 0.00000 0.00013 0.00012 10.08407 X35 -4.25702 0.00000 0.00000 0.00013 0.00011 -4.25690 Y35 16.87314 -0.00000 0.00000 -0.00003 0.00006 16.87319 Z35 7.75970 -0.00000 0.00000 -0.00004 -0.00000 7.75970 X36 -5.17574 -0.00000 0.00000 0.00003 0.00004 -5.17570 Y36 13.39914 -0.00000 0.00000 0.00034 0.00045 13.39959 Z36 16.93311 -0.00000 0.00000 0.00009 0.00015 16.93325 X37 -1.85151 -0.00000 0.00000 -0.00062 -0.00059 -1.85210 Y37 13.02068 -0.00000 0.00000 -0.00138 -0.00131 13.01936 Z37 19.79594 -0.00000 0.00000 0.00006 0.00008 19.79602 X38 1.33705 -0.00000 0.00000 -0.00074 -0.00072 1.33633 Y38 11.11806 -0.00000 0.00000 -0.00168 -0.00166 11.11640 Z38 22.61709 -0.00000 0.00000 -0.00006 -0.00006 22.61703 X39 6.00449 0.00000 0.00000 0.00049 0.00042 6.00491 Y39 9.39386 0.00000 0.00000 0.00098 0.00090 9.39476 Z39 16.19364 0.00000 0.00000 0.00012 0.00008 16.19372 X40 2.76744 0.00000 0.00000 0.00059 0.00053 2.76797 Y40 11.25951 0.00000 0.00000 0.00125 0.00123 11.26074 Z40 13.35436 0.00000 0.00000 0.00020 0.00018 13.35455 X41 3.69974 0.00000 0.00000 -0.00003 -0.00008 3.69966 Y41 16.54979 0.00000 0.00000 -0.00011 -0.00017 16.54962 Z41 4.62289 0.00000 0.00000 -0.00006 -0.00009 4.62279 X42 0.90944 0.00000 0.00000 -0.00029 -0.00033 0.90912 Y42 20.81389 0.00000 0.00000 -0.00064 -0.00066 20.81323 Z42 -1.68756 0.00000 0.00000 -0.00030 -0.00032 -1.68788 X43 -3.02383 0.00000 0.00000 -0.00011 -0.00011 -3.02395 Y43 21.84708 -0.00000 0.00000 -0.00030 -0.00024 21.84683 Z43 0.81965 -0.00000 0.00000 -0.00017 -0.00015 0.81950 X44 -1.81999 -0.00000 0.00000 -0.00003 0.00003 -1.81996 Y44 20.91749 -0.00000 0.00000 0.00017 0.00022 20.91770 Z44 9.13198 -0.00000 0.00000 -0.00009 -0.00008 9.13190 X45 -0.60702 -0.00000 0.00000 0.00004 0.00009 -0.60692 Y45 19.02996 -0.00000 0.00000 0.00030 0.00033 19.03029 Z45 11.62730 0.00000 0.00000 -0.00003 -0.00003 11.62727 X46 -0.88501 0.00000 0.00000 0.00043 0.00032 -0.88469 Y46 12.25599 0.00000 0.00000 0.00010 0.00013 12.25611 Z46 6.86211 -0.00000 0.00000 0.00038 0.00040 6.86251 X47 -4.24267 0.00000 0.00000 0.00044 0.00033 -4.24234 Y47 12.20255 -0.00000 0.00000 -0.00010 -0.00002 12.20253 Z47 6.77472 -0.00000 0.00000 0.00023 0.00028 6.77500 X48 -2.52640 0.00000 0.00000 0.00044 0.00035 -2.52605 Y48 13.97326 -0.00000 0.00000 -0.00015 -0.00010 13.97316 Z48 4.50138 -0.00000 0.00000 0.00020 0.00023 4.50161 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001664 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.787419D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.335072D+01 0.851668D+01 0.284086D+02 x -0.320622D+01 -0.814939D+01 -0.271835D+02 y 0.106898D+00 0.271709D+00 0.906323D+00 z -0.967508D+00 -0.245916D+01 -0.820287D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.278837D+03 0.413194D+02 0.459740D+02 aniso 0.212978D+03 0.315600D+02 0.351153D+02 xx 0.293361D+03 0.434716D+02 0.483687D+02 yx -0.425777D+02 -0.630937D+01 -0.702012D+01 yy 0.198943D+03 0.294803D+02 0.328012D+02 zx 0.365341D+02 0.541379D+01 0.602366D+01 zy -0.808613D+02 -0.119824D+02 -0.133322D+02 zz 0.344207D+03 0.510063D+02 0.567521D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.36222243 -15.29858291 2.25635596 9 -5.75216226 -20.42435894 2.84298989 9 1.71874626 -18.15134524 -3.80974547 8 -7.10657431 -16.17704174 -3.81335590 7 -8.16877903 -21.34571365 -4.10102828 7 -9.26850697 -20.86453854 -6.34929699 7 -6.11574176 -23.72570006 -6.79368827 7 -11.65081823 -14.27169744 -2.13988332 7 -19.30505343 -9.04231026 -13.16068784 6 -7.97626337 -22.34142862 -7.89223574 6 -6.28617280 -23.03449112 -4.40738850 6 -8.88598440 -19.93524926 -1.89143479 6 -7.19687860 -17.55458664 -1.55489238 6 -8.25819817 -15.88132745 0.63708734 6 -6.62833148 -13.51699617 1.01670487 6 -10.92909339 -15.12127885 0.05442315 6 -15.42390923 -14.14987245 0.03098659 6 -14.19132545 -13.72495446 -2.20868313 6 -18.43829750 -9.84705508 -11.30923501 6 -15.30860516 -12.74947431 -4.55057627 6 -17.92835826 -12.78171598 -4.94433957 6 -18.96300290 -11.82811601 -7.15284973 6 -17.37722404 -10.83194979 -9.02725560 6 -14.75467048 -10.81143338 -8.66221706 6 -13.73856881 -11.76328748 -6.44241832 6 -4.51301452 -18.39805062 -0.97413666 6 -2.55814486 -17.84789077 -2.65328227 6 -0.12819635 -18.70583024 -2.16458911 6 0.45040496 -20.12215141 -0.03312132 6 -1.48434640 -20.68469935 1.65724905 6 -3.90766862 -19.82080368 1.16407405 1 -8.40312251 -22.43184801 -9.88812661 1 -5.12296117 -23.68854370 -2.86081651 1 -8.79290525 -15.48259855 -4.07384523 1 -8.25793213 -17.00653034 2.37115237 1 -17.38401949 -13.80617312 0.49063940 1 -19.16986564 -13.59808720 -3.52894065 1 -20.99122400 -11.86250869 -7.45528596 1 -13.53423756 -10.04530312 -10.12169796 1 -11.71046130 -11.74221533 -6.14489450 1 -2.96028952 -16.77184628 -4.34703564 1 2.37113259 -20.76515348 0.28108212 1 -1.14230384 -21.78434630 3.35374804 1 -8.76962133 -21.14919372 -0.22798755 1 -10.85083843 -19.37149509 -2.16938408 1 -6.53210231 -12.44426655 -0.74355845 1 -7.42190643 -12.30855393 2.49282478 1 -4.70774641 -14.04599062 1.56348006 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.335072D+01 0.851668D+01 0.284086D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.335072D+01 0.851668D+01 0.284086D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.278837D+03 0.413194D+02 0.459740D+02 aniso 0.212978D+03 0.315600D+02 0.351153D+02 xx 0.322702D+03 0.478194D+02 0.532063D+02 yx -0.606323D+02 -0.898478D+01 -0.999692D+01 yy 0.192028D+03 0.284556D+02 0.316611D+02 zx 0.479671D+02 0.710799D+01 0.790871D+01 zy -0.590814D+02 -0.875496D+01 -0.974120D+01 zz 0.321782D+03 0.476831D+02 0.530546D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\09-Mar-2024\0\\# apfd/6-31g(d,p) nosymm p freq int=ultrafine\\ gaussian input\\0,1\S,-2.998056,7.959866,6.679551\F,-2.064869,10.77546 3,2.823051\F,2.419952,9.554919,0.018262\O,1.044854,8.400302,4.454236\N ,1.092561,11.115114,5.123305\N,2.056458,10.808947,6.015566\N,2.800396, 12.35383,4.53535\N,-0.522652,7.364124,6.467371\N,3.819498,4.317034,11. 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