Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_IR.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-72377.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= 72379. 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. ----------------------------------------------- # p wB97XD/6-31g(d,p) nosymm 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=-58,75=-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 -2.98668 7.91863 6.65772 F -2.05177 10.78905 2.83724 F 2.37236 9.5436 -0.03424 O 1.07639 8.40195 4.42213 N 1.12284 11.14081 5.09974 N 2.10776 10.8723 5.98548 N 2.77224 12.45647 4.5111 N -0.50054 7.3585 6.48151 N 3.77468 4.29374 12.00677 C 3.06853 11.68621 5.59129 C 1.54227 12.07951 4.22835 C -0.10988 10.39097 5.12725 C -0.06847 9.16751 4.17014 C -1.35833 8.30176 4.35632 C -1.34793 7.08241 3.42347 C -1.48581 7.84803 5.78668 C -2.20364 7.24022 8.02992 C -0.88344 7.01545 7.76129 C 2.99108 4.75929 11.29064 C 0.1153 6.44492 8.6841 C -0.09996 6.43154 10.06647 C 0.83724 5.87803 10.9237 C 2.01676 5.33354 10.4051 C 2.24705 5.35289 9.02604 C 1.30149 5.9052 8.17625 C 0.03784 9.66127 2.73001 C 1.16511 9.36015 1.96849 C 1.2781 9.84802 0.6763 C 0.30095 10.64039 0.09575 C -0.82911 10.94836 0.84478 C -0.93964 10.45776 2.13415 H 4.01745 11.73108 6.10566 H 0.92436 12.44825 3.42189 H 0.97594 8.01768 5.30802 H -2.22224 8.92736 4.11807 H -2.7512 7.02543 8.93521 H -0.99809 6.87564 10.48261 H 0.66725 5.87288 11.99437 H 3.16414 4.93397 8.62763 H 1.47428 5.91853 7.10654 H 1.95248 8.75574 2.39828 H 0.427 11.00597 -0.91608 H -1.62517 11.56374 0.44267 H -0.941 11.04878 4.86713 H -0.23686 10.05339 6.15674 H -0.45396 6.48294 3.60539 H -2.23125 6.46178 3.59314 H -1.3453 7.40135 2.37872 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 -2.986681 7.918630 6.657718 2 9 0 -2.051766 10.789049 2.837238 3 9 0 2.372357 9.543602 -0.034237 4 8 0 1.076394 8.401949 4.422133 5 7 0 1.122841 11.140815 5.099742 6 7 0 2.107756 10.872295 5.985475 7 7 0 2.772242 12.456473 4.511103 8 7 0 -0.500541 7.358497 6.481505 9 7 0 3.774680 4.293739 12.006769 10 6 0 3.068526 11.686205 5.591288 11 6 0 1.542270 12.079513 4.228348 12 6 0 -0.109883 10.390973 5.127253 13 6 0 -0.068473 9.167511 4.170142 14 6 0 -1.358325 8.301756 4.356324 15 6 0 -1.347927 7.082411 3.423471 16 6 0 -1.485809 7.848027 5.786684 17 6 0 -2.203641 7.240220 8.029919 18 6 0 -0.883435 7.015446 7.761287 19 6 0 2.991083 4.759291 11.290640 20 6 0 0.115298 6.444922 8.684101 21 6 0 -0.099955 6.431538 10.066465 22 6 0 0.837237 5.878034 10.923702 23 6 0 2.016759 5.333535 10.405104 24 6 0 2.247049 5.352893 9.026041 25 6 0 1.301490 5.905201 8.176250 26 6 0 0.037836 9.661275 2.730010 27 6 0 1.165111 9.360154 1.968486 28 6 0 1.278101 9.848019 0.676303 29 6 0 0.300947 10.640395 0.095749 30 6 0 -0.829108 10.948358 0.844784 31 6 0 -0.939638 10.457756 2.134154 32 1 0 4.017447 11.731083 6.105662 33 1 0 0.924364 12.448251 3.421890 34 1 0 0.975941 8.017683 5.308025 35 1 0 -2.222237 8.927363 4.118070 36 1 0 -2.751200 7.025430 8.935208 37 1 0 -0.998089 6.875644 10.482606 38 1 0 0.667253 5.872883 11.994368 39 1 0 3.164142 4.933972 8.627633 40 1 0 1.474281 5.918527 7.106544 41 1 0 1.952479 8.755740 2.398280 42 1 0 0.427000 11.005968 -0.916075 43 1 0 -1.625165 11.563741 0.442672 44 1 0 -0.941003 11.048780 4.867126 45 1 0 -0.236858 10.053389 6.156745 46 1 0 -0.453964 6.482942 3.605393 47 1 0 -2.231248 6.461783 3.593141 48 1 0 -1.345301 7.401346 2.378720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.869234 0.000000 3 F 8.725943 5.419352 0.000000 4 O 4.662619 4.242113 4.779344 0.000000 5 N 5.449581 3.914178 5.519975 2.821825 0.000000 6 N 5.927001 5.217274 6.170281 3.100057 1.351549 7 N 7.639710 5.371516 5.413395 4.395791 2.190428 8 N 2.554543 5.239816 7.448699 2.795806 4.341724 9 N 9.352443 12.657678 13.210352 9.037967 10.080760 10 C 7.210924 5.882777 6.059862 4.015202 2.079605 11 C 6.612578 4.064182 5.028869 3.712017 1.347740 12 C 4.090326 3.028786 5.789692 2.420881 1.443131 13 C 4.032825 2.887814 4.876054 1.400109 2.485420 14 C 2.845126 2.995849 5.893827 2.437668 3.843060 15 C 3.720905 3.818144 5.643910 2.935275 5.038375 16 C 1.736750 4.203469 7.186344 2.955286 4.256688 17 C 1.719397 6.291358 9.553844 5.012421 5.904749 18 C 2.541112 6.312791 8.818274 4.112575 5.303549 19 C 8.196283 11.543323 12.309561 8.006958 9.085229 20 C 3.987520 7.599567 9.523946 4.787278 5.992844 21 C 4.707885 8.663671 10.854559 6.093012 6.952759 22 C 6.081529 9.892184 11.656303 6.978377 7.854740 23 C 6.764616 10.177825 11.261925 6.789359 7.916467 24 C 6.291573 9.291549 9.983305 5.644745 7.083764 25 C 4.974761 7.975045 9.044159 4.514179 6.075234 26 C 5.254656 2.376933 3.620069 2.351124 2.996983 27 C 6.426839 3.625571 2.345633 2.635605 3.602403 28 C 7.595277 4.079607 1.339751 4.020329 4.611100 29 C 7.827895 3.615677 2.347465 4.932500 5.095672 30 C 6.901056 2.343106 3.604913 4.786707 4.685276 31 C 5.576753 1.356802 4.062869 3.677713 3.676289 32 H 7.993583 6.957397 6.722332 4.750494 3.120743 33 H 6.803258 3.457184 4.741148 4.170870 2.136345 34 H 4.187345 4.790852 5.728714 0.970853 3.133515 35 H 2.837557 2.266157 6.223480 3.354025 4.129479 36 H 2.457686 7.199950 10.632167 6.075617 6.830475 37 H 4.435323 8.653128 11.361421 6.585015 7.187855 38 H 6.783520 10.743127 12.691292 7.993892 8.688759 39 H 7.114870 9.747630 9.843963 5.837104 7.425485 40 H 4.909383 7.374413 8.058440 3.678554 5.605627 41 H 6.575627 4.512317 2.591170 2.233534 3.697943 42 H 8.862687 4.503187 2.588545 5.974872 6.057428 43 H 7.332623 2.552662 4.504285 5.755993 5.423901 44 H 4.145945 2.328454 6.104693 3.357622 2.078950 45 H 3.517058 3.854116 6.737666 2.731440 2.036795 46 H 4.218121 4.656779 5.531965 2.586822 5.139569 47 H 3.476308 4.396457 6.621832 3.923260 5.950891 48 H 4.612107 3.490826 4.922662 3.322853 5.242072 6 7 8 9 10 6 N 0.000000 7 N 2.263832 0.000000 8 N 4.404093 6.370475 0.000000 9 N 9.072597 11.127449 7.628814 0.000000 10 C 1.319436 1.359374 5.679770 9.813542 0.000000 11 C 2.205594 1.317149 5.615851 11.229682 2.083688 12 C 2.426137 3.598969 3.344028 9.979671 3.463414 13 C 3.307219 4.359265 2.966751 9.996810 4.266642 14 C 4.612540 5.860650 2.478291 10.046952 5.707595 15 C 5.733134 6.858519 3.185256 10.377418 6.737908 16 C 4.701002 6.402802 1.301218 8.887922 5.959174 17 C 5.996654 8.021893 2.304805 7.761276 7.315015 18 C 5.193844 7.316587 1.379179 6.865118 6.491755 19 C 8.142104 10.259465 6.486531 1.159139 8.970549 20 C 5.554647 7.785371 2.462784 5.390620 6.764473 21 C 6.422522 8.683974 3.724468 4.831952 7.594604 22 C 7.137433 9.388372 4.869757 3.508788 8.194397 23 C 7.086555 9.276112 5.082509 2.595533 8.039618 24 C 6.303034 8.433347 4.248101 3.512863 7.251427 25 C 5.488313 7.649548 2.869067 4.835944 6.574531 26 C 4.043413 4.296790 4.434676 11.350449 4.633825 27 C 4.394468 4.316823 5.210410 11.543203 4.707249 28 C 5.470354 4.872595 6.562138 12.863219 5.544513 29 C 6.164999 5.375945 7.224342 13.936257 6.241327 30 C 5.920951 5.355934 6.690866 13.786542 6.185893 31 C 4.928603 4.839712 5.357021 12.557405 5.433805 32 H 2.097351 2.149266 6.298649 9.497162 1.080299 33 H 3.233577 2.145019 6.107143 12.178691 3.143952 34 H 3.144639 4.854342 1.997894 8.159281 4.232872 35 H 5.100863 6.128125 3.318343 10.939152 6.146036 36 H 6.863581 8.920613 3.346201 7.712570 8.171526 37 H 6.770796 9.001105 4.060728 5.636367 7.975202 38 H 7.948331 10.186947 5.827731 3.485678 8.975537 39 H 6.584879 8.584138 4.890203 3.493024 7.404133 40 H 5.118389 7.153024 2.522719 5.651900 6.172822 41 H 4.167959 4.339523 4.964103 10.749555 4.475320 42 H 7.104520 6.087560 8.299914 14.941917 7.055930 43 H 6.718293 6.056921 7.444217 14.688077 6.968069 44 H 3.252197 3.987047 4.051964 10.901502 4.123960 45 H 2.489409 4.187796 2.727167 9.137220 3.729798 46 H 5.611918 6.849218 3.006790 9.656975 6.589815 47 H 6.633463 7.862180 3.484550 10.562231 7.705503 48 H 6.081100 6.859703 4.189069 11.338904 6.939919 11 12 13 14 15 11 C 0.000000 12 C 2.527609 0.000000 13 C 3.328308 1.553910 0.000000 14 C 4.764586 2.552992 1.564581 0.000000 15 C 5.828558 3.922016 2.557765 1.535293 0.000000 16 C 5.431680 2.965568 2.522516 1.506005 2.487962 17 C 7.204342 4.768284 4.813655 3.916212 4.687911 18 C 6.634039 4.350942 4.265193 3.670679 4.363128 19 C 10.274273 8.906131 8.915984 8.919145 9.279884 20 C 7.323838 5.317254 5.274665 4.934476 5.497422 21 C 8.287348 6.330327 6.500243 6.138967 6.790467 22 C 9.153315 7.406921 7.566475 7.336578 7.904361 23 C 9.158912 7.612884 7.610671 7.535865 7.944991 24 C 8.292285 6.792490 6.594900 6.595511 6.877781 25 C 7.332533 5.604508 5.344938 5.235449 5.567238 26 C 3.218107 2.510190 1.526134 2.538199 3.008615 27 C 3.555860 3.558933 2.531033 3.631763 3.690590 28 C 4.203139 4.693853 3.805688 4.783746 4.700164 29 C 4.548661 5.054407 4.348165 5.135651 5.143128 30 C 4.283859 4.378071 3.848115 4.428937 4.675933 31 C 3.629823 3.106702 2.562988 3.124368 3.636206 32 H 3.126054 4.448374 5.197392 6.612064 7.588909 33 H 1.080810 2.865366 3.508399 4.824651 5.827139 34 H 4.240860 2.616142 1.925534 2.536776 3.134747 35 H 4.911184 2.760914 2.167737 1.092929 2.156556 36 H 8.132169 5.727474 5.872937 4.953311 5.687853 37 H 8.523463 6.467322 6.779679 6.300389 7.070822 38 H 9.979929 8.256776 8.521407 8.266928 8.887305 39 H 8.546516 7.262972 6.945637 7.073808 7.215113 40 H 6.800469 5.141006 4.643107 4.611632 4.783776 41 H 3.816397 3.791387 2.719062 3.873172 3.839756 42 H 5.372282 6.098219 5.430932 6.188565 6.113618 43 H 4.962863 5.061301 4.696727 5.101806 5.389280 44 H 2.763529 1.091392 2.187754 2.825105 4.240496 45 H 3.314995 1.090843 2.181679 2.750895 4.187120 46 H 5.974498 4.207987 2.770281 2.165606 1.091617 47 H 6.797192 4.721464 3.511622 2.174843 1.092805 48 H 5.800382 4.244828 2.821138 2.172976 1.092351 16 17 18 19 20 16 C 0.000000 17 C 2.432450 0.000000 18 C 2.226006 1.365881 0.000000 19 C 7.737983 6.616076 5.706002 0.000000 20 C 3.595452 2.537308 1.474636 4.231493 0.000000 21 C 4.716308 3.037595 2.503724 3.721496 1.399087 22 C 5.972133 4.413215 3.775617 2.454645 2.420407 23 C 6.318264 5.204683 4.269627 1.436397 2.795100 24 C 5.536547 4.935879 3.763458 2.456493 2.419465 25 C 4.153749 3.753616 2.485706 3.723877 1.398665 26 C 3.866862 6.242977 5.758724 10.297354 6.767727 27 C 4.888000 7.251454 6.576529 10.554841 7.395956 28 C 6.144523 8.543934 7.930492 11.895109 8.778269 29 C 6.586088 8.988059 8.561746 12.928643 9.560139 30 C 5.870748 8.201573 7.956680 12.728484 9.089980 31 C 4.522164 6.834492 6.596763 11.478863 7.753550 32 H 6.742826 7.910281 6.999784 8.748903 7.058230 33 H 5.706421 7.625086 7.184280 11.194135 8.024052 34 H 2.513585 4.257100 3.237322 7.104196 3.822587 35 H 2.119331 4.260207 4.326759 9.797821 5.698704 36 H 3.491573 1.079585 2.206068 6.607364 2.935448 37 H 4.820278 2.757162 2.727319 4.587522 2.158651 38 H 6.860919 5.082175 4.650705 2.671237 3.404372 39 H 6.179381 5.872745 4.633138 2.674335 3.403176 40 H 3.771887 4.015794 2.681556 4.599041 2.147699 41 H 4.911929 7.161389 6.311329 9.804304 6.944542 42 H 7.652347 10.056438 9.640442 13.949888 10.633141 43 H 6.510331 8.751788 8.648657 13.612079 9.856605 44 H 3.374496 5.109075 4.964601 9.812263 6.072938 45 H 2.561337 3.910363 3.495957 8.050090 4.419567 46 H 2.772398 4.817808 4.211824 8.596647 5.110654 47 H 2.699812 4.504634 4.415494 9.456358 5.605750 48 H 3.439983 5.718283 5.416112 10.257046 6.542624 21 22 23 24 25 21 C 0.000000 22 C 1.385479 0.000000 23 C 2.408478 1.398819 0.000000 24 C 2.784670 2.421665 1.398293 0.000000 25 C 2.411222 2.786532 2.409606 1.386099 0.000000 26 C 8.017092 9.060273 9.030644 7.942467 6.735462 27 C 8.703703 9.613977 9.386985 8.187662 7.105747 28 C 10.086948 10.998378 10.750616 9.532216 8.473226 29 C 10.830068 11.841126 11.721330 10.559124 9.419004 30 C 10.294306 11.404801 11.446611 10.378099 9.150042 31 C 8.935158 10.069126 10.168901 9.149465 7.890205 32 H 7.792698 8.221036 7.963452 7.234931 6.753122 33 H 9.022219 9.972589 10.028848 9.137839 8.096769 34 H 5.129928 6.011087 5.853902 4.747680 3.577049 35 H 6.790922 8.060733 8.391155 7.539200 6.165950 36 H 2.943051 4.259989 5.268447 5.271444 4.272614 37 H 1.084919 2.134997 3.387243 3.869273 3.398397 38 H 2.148840 1.084088 2.153560 3.402515 3.870572 39 H 3.868756 3.402598 2.153031 1.084105 2.148605 40 H 3.391538 3.870163 3.393670 2.145130 1.083654 41 H 8.271364 9.066850 8.707747 7.456095 6.475670 42 H 11.908790 12.909079 12.762168 11.580825 10.461975 43 H 11.012864 12.175495 12.301590 11.280199 10.019611 44 H 7.004242 8.159710 8.490087 7.739727 6.514252 45 H 5.331272 6.427375 6.738276 6.041301 4.863371 46 H 6.470967 7.455921 7.325413 6.160837 4.930328 47 H 6.815222 7.968280 8.106870 7.127495 5.813339 48 H 7.848110 8.949898 8.944391 7.828666 6.546396 26 27 28 29 30 26 C 0.000000 27 C 1.393320 0.000000 28 C 2.406417 1.385827 0.000000 29 C 2.822629 2.427538 1.385544 0.000000 30 C 2.441772 2.786038 2.383162 1.390295 0.000000 31 C 1.394590 2.379526 2.723137 2.393220 1.383973 32 H 5.613950 5.556379 6.366152 7.149897 7.195734 33 H 3.005306 3.421503 3.797971 3.836692 3.459164 34 H 3.198061 3.604238 4.989417 5.873845 5.636273 35 H 2.751957 4.035114 4.994570 5.047772 4.091409 36 H 7.295950 8.326082 9.613105 10.025947 9.194496 37 H 8.302748 9.129209 10.496649 11.124192 10.464376 38 H 10.028779 10.626723 12.011388 12.823435 12.341506 39 H 8.179434 8.242054 9.535652 10.656181 10.615631 40 H 5.935115 6.191932 7.538395 8.533698 8.355504 41 H 2.143804 1.081660 2.147804 3.403106 3.867577 42 H 3.905584 3.402088 2.144968 1.083199 2.163735 43 H 3.408352 3.869050 3.380420 2.163985 1.083558 44 H 2.729572 3.960971 4.891753 4.947247 4.025151 45 H 3.460018 4.470750 5.689686 6.113058 5.419286 46 H 3.333161 3.684999 4.785746 5.492896 5.263234 47 H 4.016278 4.751349 5.682435 6.008707 5.445073 48 H 2.672780 3.210512 3.970727 4.291099 3.898809 31 32 33 34 35 31 C 0.000000 32 H 6.478189 0.000000 33 H 3.015765 4.157418 0.000000 34 H 4.438114 4.865832 4.815610 0.000000 35 H 2.814798 7.123554 4.773093 3.531551 0.000000 36 H 7.830514 8.715738 8.562326 5.294582 5.205955 37 H 9.084690 8.239449 9.198015 5.654851 6.798192 38 H 10.992133 8.956515 10.806894 7.028701 8.928330 39 H 9.461420 7.299944 9.411735 5.031629 8.080619 40 H 7.152361 6.423026 7.517738 2.808820 5.625684 41 H 3.366149 5.182802 3.967296 3.156734 4.518339 42 H 3.387054 7.919715 4.598423 6.926081 6.056540 43 H 2.134072 7.996032 4.019726 6.558349 4.562404 44 H 2.796149 5.156136 2.743505 3.613394 2.589026 45 H 4.103493 4.573443 3.816180 2.517003 3.060369 46 H 4.266095 7.334020 6.125224 2.701669 3.060200 47 H 4.445751 8.551285 6.769417 3.955719 2.520856 48 H 3.092898 7.835546 5.631237 3.787989 2.474486 36 37 38 39 40 36 H 0.000000 37 H 2.343133 0.000000 38 H 4.729973 2.462584 0.000000 39 H 6.281725 4.953300 4.295453 0.000000 40 H 4.735392 4.292608 4.954210 2.477638 0.000000 41 H 8.237111 8.808912 10.101860 7.408028 5.517808 42 H 11.090240 12.207391 13.895532 11.638017 9.557263 43 H 9.694709 11.098277 13.079860 11.570864 9.267265 44 H 6.001121 6.996566 8.953992 8.269492 6.096563 45 H 4.817708 5.421311 7.236843 6.624237 4.574626 46 H 5.829109 6.909873 8.485529 6.380666 4.036676 47 H 5.396826 7.011183 8.906668 7.535950 5.135180 48 H 6.716055 8.128339 9.942196 8.091472 5.700975 41 42 43 44 45 41 H 0.000000 42 H 4.286673 0.000000 43 H 4.950637 2.523625 0.000000 44 H 4.441337 5.942952 4.506557 0.000000 45 H 4.539069 7.167489 6.071177 1.774751 0.000000 46 H 3.523308 6.455814 6.098281 4.761938 4.393703 47 H 4.918689 6.931733 6.026837 4.932374 4.842447 48 H 3.565125 5.195192 4.599145 4.433892 4.747152 46 47 48 46 H 0.000000 47 H 1.777452 0.000000 48 H 1.772759 1.772710 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): 0.2337007 0.0729680 0.0653804 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 3126.9036107913 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. Nuclear repulsion after empirical dispersion term = 3126.8611647640 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(RwB97XD) = -1794.97602026 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0075 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 0.13206520D+02 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= 1.67D+02 5.79D+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= 2.37D+01 9.53D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 5.90D-01 1.07D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 7.32D-03 1.33D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 6.16D-05 8.86D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 3.74D-07 4.92D-05. 135 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.81D-09 3.36D-06. 59 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.00D-11 3.15D-07. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 5.06D-14 1.78D-08. 1 vectors produced by pass 9 Test12= 4.98D-14 1.00D-09 XBig12= 2.54D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1062 with 147 vectors. Isotropic polarizability for W= 0.000000 270.83 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 -- -89.10898 -24.86180 -24.84195 -19.27874 -14.53861 Alpha occ. eigenvalues -- -14.48710 -14.46904 -14.45704 -14.43516 -10.40415 Alpha occ. eigenvalues -- -10.40067 -10.39754 -10.39356 -10.37080 -10.36056 Alpha occ. eigenvalues -- -10.36028 -10.35920 -10.35588 -10.34744 -10.34449 Alpha occ. eigenvalues -- -10.34362 -10.33879 -10.33858 -10.33682 -10.33561 Alpha occ. eigenvalues -- -10.33417 -10.33261 -10.32928 -10.32872 -10.32157 Alpha occ. eigenvalues -- -10.30775 -8.12878 -6.07786 -6.07416 -6.07107 Alpha occ. eigenvalues -- -1.34719 -1.33252 -1.18130 -1.14840 -1.10346 Alpha occ. eigenvalues -- -1.01346 -1.00369 -0.99061 -0.98990 -0.94752 Alpha occ. eigenvalues -- -0.93497 -0.93134 -0.91024 -0.88762 -0.87819 Alpha occ. eigenvalues -- -0.86512 -0.84638 -0.84181 -0.77909 -0.76744 Alpha occ. eigenvalues -- -0.75421 -0.73776 -0.73385 -0.71481 -0.70767 Alpha occ. eigenvalues -- -0.69895 -0.68666 -0.66499 -0.66345 -0.64585 Alpha occ. eigenvalues -- -0.63538 -0.63274 -0.62367 -0.61286 -0.59920 Alpha occ. eigenvalues -- -0.58801 -0.58192 -0.57735 -0.56928 -0.56075 Alpha occ. eigenvalues -- -0.55814 -0.55733 -0.54564 -0.53803 -0.53783 Alpha occ. eigenvalues -- -0.53420 -0.53141 -0.52437 -0.52025 -0.51778 Alpha occ. eigenvalues -- -0.50558 -0.50051 -0.49953 -0.48975 -0.47839 Alpha occ. eigenvalues -- -0.47669 -0.47293 -0.46999 -0.46321 -0.45801 Alpha occ. eigenvalues -- -0.45223 -0.44697 -0.44130 -0.43721 -0.43281 Alpha occ. eigenvalues -- -0.41696 -0.40777 -0.39457 -0.38942 -0.37585 Alpha occ. eigenvalues -- -0.37229 -0.36478 -0.35846 -0.35373 -0.34838 Alpha occ. eigenvalues -- -0.33438 -0.32619 -0.31652 Alpha virt. eigenvalues -- -0.00878 0.02274 0.03809 0.04281 0.05928 Alpha virt. eigenvalues -- 0.06525 0.08761 0.09937 0.11226 0.13896 Alpha virt. eigenvalues -- 0.14059 0.15068 0.16349 0.17044 0.17393 Alpha virt. eigenvalues -- 0.18072 0.19168 0.19775 0.20213 0.20670 Alpha virt. eigenvalues -- 0.21617 0.21916 0.22527 0.22753 0.23524 Alpha virt. eigenvalues -- 0.23732 0.24041 0.24496 0.24768 0.25279 Alpha virt. eigenvalues -- 0.25430 0.25999 0.26395 0.27229 0.28094 Alpha virt. eigenvalues -- 0.29100 0.29661 0.30052 0.30755 0.31465 Alpha virt. eigenvalues -- 0.32546 0.32866 0.33268 0.33834 0.35222 Alpha virt. eigenvalues -- 0.35541 0.36523 0.37138 0.38267 0.39420 Alpha virt. eigenvalues -- 0.39588 0.40572 0.40924 0.41790 0.43112 Alpha virt. eigenvalues -- 0.43564 0.45277 0.45801 0.47317 0.47890 Alpha virt. eigenvalues -- 0.50294 0.51164 0.51429 0.54336 0.54583 Alpha virt. eigenvalues -- 0.55989 0.56571 0.57032 0.57783 0.58458 Alpha virt. eigenvalues -- 0.59193 0.59898 0.60243 0.60627 0.61156 Alpha virt. eigenvalues -- 0.61298 0.62004 0.62408 0.63025 0.63520 Alpha virt. eigenvalues -- 0.63871 0.64470 0.65056 0.65123 0.65486 Alpha virt. eigenvalues -- 0.65678 0.66185 0.66751 0.67062 0.67447 Alpha virt. eigenvalues -- 0.67827 0.68181 0.68565 0.69317 0.69965 Alpha virt. eigenvalues -- 0.71009 0.71325 0.72358 0.72926 0.73300 Alpha virt. eigenvalues -- 0.73869 0.74750 0.75082 0.76087 0.76291 Alpha virt. eigenvalues -- 0.77281 0.78160 0.78737 0.79491 0.80606 Alpha virt. eigenvalues -- 0.80746 0.80990 0.81724 0.82476 0.83846 Alpha virt. eigenvalues -- 0.84267 0.84982 0.85686 0.86104 0.86318 Alpha virt. eigenvalues -- 0.86772 0.87178 0.87983 0.88655 0.89293 Alpha virt. eigenvalues -- 0.89469 0.89595 0.90099 0.91032 0.91049 Alpha virt. eigenvalues -- 0.91751 0.92170 0.92565 0.92682 0.93480 Alpha virt. eigenvalues -- 0.94341 0.94908 0.95507 0.95759 0.96168 Alpha virt. eigenvalues -- 0.96543 0.96920 0.97611 0.98580 0.99305 Alpha virt. eigenvalues -- 0.99724 0.99878 1.01167 1.01579 1.01811 Alpha virt. eigenvalues -- 1.03063 1.03476 1.03993 1.05219 1.06124 Alpha virt. eigenvalues -- 1.07233 1.08119 1.08866 1.09300 1.09556 Alpha virt. eigenvalues -- 1.11515 1.13102 1.14356 1.15626 1.17235 Alpha virt. eigenvalues -- 1.18032 1.18164 1.19101 1.19603 1.20843 Alpha virt. eigenvalues -- 1.21124 1.22986 1.23903 1.25162 1.25467 Alpha virt. eigenvalues -- 1.26213 1.27365 1.28041 1.28367 1.29626 Alpha virt. eigenvalues -- 1.30470 1.31231 1.32229 1.33977 1.34419 Alpha virt. eigenvalues -- 1.35585 1.36614 1.37651 1.38256 1.39029 Alpha virt. eigenvalues -- 1.40696 1.41562 1.42135 1.43293 1.43861 Alpha virt. eigenvalues -- 1.44186 1.44586 1.45328 1.45437 1.45605 Alpha virt. eigenvalues -- 1.45986 1.47057 1.48136 1.48723 1.50661 Alpha virt. eigenvalues -- 1.51079 1.51324 1.52178 1.53336 1.54328 Alpha virt. eigenvalues -- 1.54890 1.56317 1.57166 1.58184 1.58859 Alpha virt. eigenvalues -- 1.59378 1.60316 1.60817 1.61892 1.62904 Alpha virt. eigenvalues -- 1.63709 1.64466 1.67688 1.67727 1.70331 Alpha virt. eigenvalues -- 1.70950 1.73562 1.75153 1.75871 1.77062 Alpha virt. eigenvalues -- 1.77890 1.81438 1.83065 1.83404 1.83687 Alpha virt. eigenvalues -- 1.84530 1.85219 1.85797 1.86893 1.87749 Alpha virt. eigenvalues -- 1.87856 1.88406 1.89725 1.90255 1.90844 Alpha virt. eigenvalues -- 1.91232 1.92275 1.92937 1.93915 1.94527 Alpha virt. eigenvalues -- 1.94710 1.96044 1.96990 1.97734 1.98520 Alpha virt. eigenvalues -- 1.99331 1.99898 2.00965 2.01383 2.01602 Alpha virt. eigenvalues -- 2.02139 2.02229 2.03247 2.03791 2.04173 Alpha virt. eigenvalues -- 2.04850 2.05078 2.05699 2.05957 2.06780 Alpha virt. eigenvalues -- 2.08225 2.09427 2.09834 2.11318 2.12625 Alpha virt. eigenvalues -- 2.13315 2.14010 2.14624 2.15175 2.15977 Alpha virt. eigenvalues -- 2.17079 2.17684 2.18193 2.18809 2.19048 Alpha virt. eigenvalues -- 2.19902 2.21331 2.22732 2.23140 2.24490 Alpha virt. eigenvalues -- 2.25124 2.26404 2.28465 2.30251 2.30615 Alpha virt. eigenvalues -- 2.30933 2.31801 2.33196 2.34271 2.34913 Alpha virt. eigenvalues -- 2.35319 2.36336 2.36539 2.37233 2.38493 Alpha virt. eigenvalues -- 2.38760 2.40033 2.40538 2.40773 2.41203 Alpha virt. eigenvalues -- 2.43114 2.43474 2.43904 2.44632 2.44983 Alpha virt. eigenvalues -- 2.47033 2.47342 2.48032 2.48749 2.49256 Alpha virt. eigenvalues -- 2.49498 2.51196 2.52213 2.52329 2.53461 Alpha virt. eigenvalues -- 2.55236 2.56226 2.56755 2.57265 2.57938 Alpha virt. eigenvalues -- 2.58727 2.59707 2.60496 2.60726 2.61758 Alpha virt. eigenvalues -- 2.63832 2.64448 2.65534 2.65858 2.66387 Alpha virt. eigenvalues -- 2.67155 2.67719 2.70526 2.71002 2.72090 Alpha virt. eigenvalues -- 2.72310 2.72574 2.73350 2.73436 2.73794 Alpha virt. eigenvalues -- 2.75091 2.76996 2.77275 2.78143 2.78524 Alpha virt. eigenvalues -- 2.79952 2.81118 2.82714 2.83623 2.83869 Alpha virt. eigenvalues -- 2.85522 2.85729 2.88116 2.89519 2.91007 Alpha virt. eigenvalues -- 2.92087 2.92180 2.93137 2.93950 2.95990 Alpha virt. eigenvalues -- 2.97517 2.99264 2.99745 3.01192 3.03033 Alpha virt. eigenvalues -- 3.04600 3.05519 3.10442 3.11737 3.13152 Alpha virt. eigenvalues -- 3.14237 3.15092 3.17026 3.17685 3.21240 Alpha virt. eigenvalues -- 3.22546 3.25203 3.26779 3.27094 3.29931 Alpha virt. eigenvalues -- 3.31041 3.32830 3.34955 3.37338 3.41517 Alpha virt. eigenvalues -- 3.43952 3.44760 3.46335 3.47417 3.53302 Alpha virt. eigenvalues -- 3.54679 3.56423 3.57276 3.58421 3.59334 Alpha virt. eigenvalues -- 3.60338 3.66119 3.67361 3.86888 3.87790 Alpha virt. eigenvalues -- 3.91943 4.02607 4.13227 4.14589 4.14920 Alpha virt. eigenvalues -- 4.17986 4.19817 4.20900 4.23206 4.23850 Alpha virt. eigenvalues -- 4.27304 4.30608 4.33818 4.35072 4.38986 Alpha virt. eigenvalues -- 4.43188 4.46714 4.48606 4.50436 4.52136 Alpha virt. eigenvalues -- 4.54186 4.56210 4.60865 4.71904 4.72731 Alpha virt. eigenvalues -- 4.76586 4.83511 4.94749 4.99217 5.40455 Alpha virt. eigenvalues -- 5.83974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.318606 -0.000072 0.000000 -0.000351 -0.000012 -0.000003 2 F -0.000072 9.107008 0.000000 0.000018 -0.000046 -0.000001 3 F 0.000000 0.000000 9.082153 0.000000 -0.000000 -0.000000 4 O -0.000351 0.000018 0.000000 8.210675 -0.002513 0.002647 5 N -0.000012 -0.000046 -0.000000 -0.002513 6.730085 0.287246 6 N -0.000003 -0.000001 -0.000000 0.002647 0.287246 6.761613 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.077994 -0.064651 8 N -0.082580 -0.000000 0.000000 -0.014560 0.000005 -0.000041 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000327 -0.118656 0.478831 11 C 0.000000 0.000033 -0.000001 0.000842 0.369150 -0.105680 12 C 0.001405 -0.006416 0.000000 -0.057446 0.253464 -0.052101 13 C 0.001162 0.002559 -0.000031 0.237980 -0.055307 -0.002513 14 C -0.055194 -0.007862 0.000000 -0.047858 0.003924 -0.000002 15 C 0.000429 -0.000111 -0.000000 -0.005158 -0.000090 0.000000 16 C 0.319353 0.000287 -0.000000 -0.009742 0.000058 -0.000048 17 C 0.310208 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078721 0.000000 0.000000 0.000469 -0.000000 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-0.000021 0.000000 36 H 0.001896 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.562441 -0.003970 0.000014 -0.000132 0.000000 -0.000000 38 H -0.003970 0.528095 -0.000127 0.000013 -0.000000 0.000000 39 H 0.000014 -0.000127 0.524454 -0.003722 0.000000 -0.000000 40 H -0.000132 0.000013 -0.003722 0.530247 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.489710 -0.000108 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000108 0.526260 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000008 -0.004491 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000023 0.000000 45 H 0.000000 0.000000 0.000000 -0.000000 -0.000015 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000064 0.000034 -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 -0.000004 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000139 -0.000838 0.000133 0.002532 -0.000225 2 F -0.000078 0.013777 0.000123 -0.000005 -0.000002 0.000054 3 F -0.000016 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.003239 -0.002306 0.011764 0.000175 0.000031 5 N 0.000000 -0.033603 -0.032216 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002812 0.006003 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000083 -0.000182 0.000000 0.000000 -0.000000 8 N 0.000000 0.000198 0.002410 0.003947 -0.000230 0.000097 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000204 -0.000085 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000351 0.003972 -0.000000 -0.000000 0.000001 12 C 0.000005 0.370419 0.380757 0.000414 -0.000064 0.000055 13 C -0.000118 -0.034511 -0.033642 -0.006497 0.004490 -0.008602 14 C -0.000000 0.001736 -0.009411 -0.034127 -0.031441 -0.030154 15 C 0.000001 -0.000120 0.000021 0.390914 0.386259 0.386977 16 C -0.000000 0.000288 0.005260 -0.008007 -0.003668 0.005454 17 C 0.000000 0.000001 -0.000091 -0.000005 -0.000093 0.000001 18 C -0.000000 -0.000014 0.000728 0.000042 -0.000024 0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000033 -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 -0.000001 -0.000009 0.000000 0.000000 26 C 0.004983 -0.008711 0.005239 -0.001604 0.000020 0.007970 27 C 0.000219 -0.000076 -0.000073 0.000428 0.000016 0.000143 28 C 0.002475 0.000006 0.000000 -0.000000 0.000001 -0.000085 29 C -0.027771 -0.000011 -0.000000 -0.000000 -0.000000 -0.000023 30 C 0.369276 0.000177 -0.000000 0.000003 0.000000 -0.000060 31 C -0.028019 -0.000044 0.000070 0.000039 0.000065 0.001298 32 H 0.000000 0.000005 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000672 -0.000104 -0.000000 0.000000 0.000000 34 H -0.000000 0.000113 0.002377 -0.000110 -0.000039 -0.000019 35 H 0.000003 0.000725 0.000152 0.004541 -0.003044 -0.003250 36 H 0.000000 0.000000 -0.000002 -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 -0.000000 0.000064 0.000000 -0.000000 41 H 0.000008 -0.000023 -0.000015 0.000034 0.000002 -0.000004 42 H -0.004491 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.527844 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.550992 -0.021097 -0.000013 -0.000001 -0.000005 45 H -0.000000 -0.021097 0.526578 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000013 -0.000007 0.533683 -0.025903 -0.023850 47 H -0.000000 -0.000001 -0.000002 -0.025903 0.566182 -0.026409 48 H -0.000001 -0.000005 -0.000002 -0.023850 -0.026409 0.549255 Mulliken charges: 1 1 S 0.290289 2 F -0.306456 3 F -0.296885 4 O -0.582063 5 N -0.276699 6 N -0.270879 7 N -0.473739 8 N -0.507143 9 N -0.460602 10 C 0.191511 11 C 0.266028 12 C -0.100303 13 C 0.272449 14 C -0.157142 15 C -0.351138 16 C 0.071178 17 C -0.385493 18 C 0.267115 19 C 0.248096 20 C 0.078053 21 C -0.147684 22 C -0.114653 23 C 0.062910 24 C -0.111491 25 C -0.134786 26 C -0.040503 27 C -0.180305 28 C 0.371109 29 C -0.181689 30 C -0.177466 31 C 0.316488 32 H 0.145636 33 H 0.155261 34 H 0.349582 35 H 0.143027 36 H 0.178698 37 H 0.130515 38 H 0.158473 39 H 0.161328 40 H 0.154629 41 H 0.186054 42 H 0.156518 43 H 0.155661 44 H 0.153401 45 H 0.166438 46 H 0.154140 47 H 0.131178 48 H 0.141353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290289 2 F -0.306456 3 F -0.296885 4 O -0.232481 5 N -0.276699 6 N -0.270879 7 N -0.473739 8 N -0.507143 9 N -0.460602 10 C 0.337147 11 C 0.421290 12 C 0.219537 13 C 0.272449 14 C -0.014115 15 C 0.075533 16 C 0.071178 17 C -0.206795 18 C 0.267115 19 C 0.248096 20 C 0.078053 21 C -0.017169 22 C 0.043820 23 C 0.062910 24 C 0.049837 25 C 0.019843 26 C -0.040503 27 C 0.005749 28 C 0.371109 29 C -0.025171 30 C -0.021806 31 C 0.316488 APT charges: 1 1 S -0.129890 2 F -0.497379 3 F -0.531211 4 O -0.697620 5 N -0.296268 6 N -0.247112 7 N -0.500985 8 N -0.598534 9 N -0.386773 10 C 0.243111 11 C 0.320596 12 C 0.244892 13 C 0.502525 14 C -0.014974 15 C -0.013859 16 C 0.394037 17 C -0.096691 18 C 0.206071 19 C 0.243506 20 C 0.184916 21 C -0.129718 22 C 0.014833 23 C -0.007207 24 C 0.036978 25 C -0.137464 26 C -0.025985 27 C -0.130705 28 C 0.562165 29 C -0.079576 30 C -0.030936 31 C 0.372219 32 H 0.056299 33 H 0.076072 34 H 0.419044 35 H 0.024580 36 H 0.100597 37 H 0.047486 38 H 0.052723 39 H 0.056189 40 H 0.075865 41 H 0.126676 42 H 0.069990 43 H 0.066912 44 H 0.020295 45 H 0.009380 46 H 0.036996 47 H -0.006953 48 H -0.005112 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.129890 2 F -0.497379 3 F -0.531211 4 O -0.278576 5 N -0.296268 6 N -0.247112 7 N -0.500985 8 N -0.598534 9 N -0.386773 10 C 0.299410 11 C 0.396668 12 C 0.274566 13 C 0.502525 14 C 0.009606 15 C 0.011073 16 C 0.394037 17 C 0.003906 18 C 0.206071 19 C 0.243506 20 C 0.184916 21 C -0.082232 22 C 0.067556 23 C -0.007207 24 C 0.093167 25 C -0.061600 26 C -0.025985 27 C -0.004029 28 C 0.562165 29 C -0.009586 30 C 0.035976 31 C 0.372219 Electronic spatial extent (au): = 99835.8367 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0933 Y= 0.1941 Z= -2.4440 Tot= 8.4565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.1481 YY= -196.7164 ZZ= -218.5076 XY= -66.7803 XZ= -62.8943 YZ= -7.6248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6426 YY= 7.0743 ZZ= -14.7169 XY= -66.7803 XZ= -62.8943 YZ= -7.6248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -259.4709 YYY= -5029.9886 ZZZ= -3673.1017 XYY= -719.5100 XXY= -1644.9045 XXZ= -1165.2721 XZZ= -743.6268 YZZ= -1539.9059 YYZ= -1196.6644 XYZ= -385.4794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4037.6259 YYYY= -91566.7346 ZZZZ= -55508.6531 XXXY= -1937.2584 XXXZ= -2483.2269 YYYX= -8765.2681 YYYZ= -26638.5893 ZZZX= -9723.8874 ZZZY= -23405.8951 XXYY= -15781.9498 XXZZ= -10308.2374 YYZZ= -21581.4352 XXYZ= -8232.2162 YYXZ= -3540.5385 ZZXY= -3982.3988 N-N= 3.126861164764D+03 E-N=-1.045432643078D+04 KE= 1.781679333137D+03 Exact polarizability: 284.612 -39.261 194.897 32.550 -75.399 332.973 Approx polarizability: 357.767 -57.689 223.295 14.180 -58.031 344.249 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 --- -4.5600 -2.4706 -0.0012 0.0009 0.0011 2.4242 Low frequencies --- 14.3043 25.4136 28.3666 Diagonal vibrational polarizability: 48.8692181 65.2781969 50.7202414 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 -- 14.2852 25.4100 28.3593 Red. masses -- 8.5928 7.5241 5.0321 Frc consts -- 0.0010 0.0029 0.0024 IR Inten -- 0.1300 0.0981 0.2150 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.13 -0.07 -0.02 0.09 0.04 0.04 0.05 -0.00 2 9 0.02 0.08 0.07 -0.02 -0.03 -0.11 -0.04 -0.07 0.01 3 9 -0.06 0.04 -0.03 0.09 -0.08 0.08 0.02 0.18 0.00 4 8 -0.04 -0.07 -0.05 -0.05 0.03 0.05 0.01 -0.05 -0.05 5 7 0.07 -0.11 0.05 -0.06 -0.01 0.07 -0.01 -0.06 -0.00 6 7 0.06 -0.20 0.04 -0.18 0.01 0.20 0.00 -0.08 -0.02 7 7 0.15 -0.19 0.09 0.05 -0.11 0.18 -0.02 -0.05 0.01 8 7 -0.03 0.00 -0.03 -0.05 0.00 -0.02 0.01 -0.07 -0.03 9 7 0.08 0.28 0.04 0.14 0.05 -0.18 -0.04 0.02 0.06 10 6 0.11 -0.24 0.07 -0.10 -0.05 0.26 -0.00 -0.07 -0.01 11 6 0.13 -0.11 0.08 0.07 -0.08 0.06 -0.02 -0.04 0.02 12 6 0.03 -0.05 0.02 -0.09 0.03 -0.02 -0.00 -0.07 -0.01 13 6 -0.02 -0.02 -0.01 -0.05 0.02 0.00 0.00 -0.05 -0.03 14 6 -0.04 0.01 -0.03 -0.05 0.01 -0.01 0.01 -0.07 -0.04 15 6 -0.08 0.04 -0.06 -0.05 0.01 -0.00 0.04 -0.08 -0.03 16 6 -0.04 -0.03 -0.04 -0.05 0.03 -0.01 0.01 -0.05 -0.03 17 6 -0.06 -0.12 -0.06 -0.01 0.08 0.03 0.04 0.08 0.01 18 6 -0.04 -0.04 -0.04 -0.02 0.04 -0.01 0.02 0.01 -0.01 19 6 0.05 0.22 0.02 0.10 0.04 -0.14 -0.03 0.02 0.04 20 6 -0.02 0.01 -0.03 0.00 0.03 -0.04 0.01 0.01 0.00 21 6 -0.05 -0.01 -0.03 0.07 0.08 -0.03 0.09 0.20 0.01 22 6 -0.02 0.05 -0.02 0.11 0.08 -0.06 0.08 0.21 0.03 23 6 0.03 0.14 0.00 0.06 0.03 -0.11 -0.01 0.02 0.03 24 6 0.05 0.16 0.01 -0.01 -0.02 -0.12 -0.09 -0.18 0.01 25 6 0.03 0.10 -0.01 -0.04 -0.02 -0.09 -0.08 -0.18 -0.00 26 6 -0.02 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 27 6 -0.04 0.01 -0.02 0.02 -0.03 0.04 0.00 0.05 -0.02 28 6 -0.04 0.05 -0.01 0.06 -0.07 0.03 0.00 0.11 0.00 29 6 -0.02 0.10 0.03 0.08 -0.09 -0.03 -0.02 0.11 0.03 30 6 -0.00 0.12 0.06 0.05 -0.08 -0.07 -0.03 0.04 0.03 31 6 -0.00 0.07 0.04 0.01 -0.04 -0.06 -0.03 -0.02 0.01 32 1 0.11 -0.31 0.07 -0.16 -0.05 0.37 0.00 -0.08 -0.02 33 1 0.15 -0.05 0.09 0.18 -0.11 -0.04 -0.03 -0.03 0.03 34 1 -0.03 -0.06 -0.05 -0.09 0.02 0.04 0.03 -0.06 -0.06 35 1 -0.03 0.04 0.00 -0.05 0.01 -0.02 0.00 -0.09 -0.05 36 1 -0.06 -0.16 -0.08 0.01 0.12 0.05 0.05 0.13 0.03 37 1 -0.09 -0.08 -0.05 0.11 0.11 0.00 0.16 0.36 0.01 38 1 -0.04 0.04 -0.02 0.16 0.12 -0.05 0.14 0.36 0.04 39 1 0.09 0.23 0.02 -0.04 -0.06 -0.16 -0.16 -0.32 0.01 40 1 0.05 0.11 -0.00 -0.10 -0.06 -0.10 -0.13 -0.32 -0.01 41 1 -0.06 -0.03 -0.06 0.01 -0.02 0.08 0.02 0.06 -0.04 42 1 -0.03 0.14 0.04 0.11 -0.12 -0.03 -0.02 0.16 0.04 43 1 0.01 0.16 0.09 0.06 -0.09 -0.12 -0.05 0.03 0.05 44 1 0.07 -0.00 0.04 -0.05 0.06 -0.10 -0.01 -0.07 0.01 45 1 0.01 -0.07 0.01 -0.18 0.06 -0.03 0.01 -0.09 -0.01 46 1 -0.10 0.01 -0.09 -0.04 0.02 0.00 0.04 -0.07 -0.00 47 1 -0.10 0.06 -0.07 -0.04 0.00 0.00 0.04 -0.08 -0.04 48 1 -0.08 0.07 -0.05 -0.05 0.00 -0.00 0.06 -0.08 -0.03 4 5 6 A A A Frequencies -- 32.8760 37.1497 48.6516 Red. masses -- 8.3725 6.8101 6.5049 Frc consts -- 0.0053 0.0055 0.0091 IR Inten -- 0.9890 0.9740 0.1418 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.02 0.07 0.04 0.05 0.03 0.05 0.22 0.02 2 9 -0.02 -0.07 -0.05 -0.13 -0.16 -0.08 0.04 -0.00 0.06 3 9 0.21 0.13 0.20 0.05 0.22 0.02 -0.03 -0.02 -0.06 4 8 -0.08 -0.09 0.04 -0.00 0.04 -0.03 0.03 -0.08 -0.04 5 7 -0.01 -0.02 -0.07 0.00 -0.02 -0.03 -0.02 -0.07 0.04 6 7 0.08 -0.05 -0.17 -0.07 -0.02 0.04 0.03 -0.11 -0.03 7 7 -0.07 -0.00 -0.19 0.12 -0.17 -0.03 -0.12 0.09 0.12 8 7 -0.08 -0.01 0.03 0.03 0.04 0.02 -0.03 -0.12 -0.05 9 7 0.12 0.08 -0.12 -0.07 -0.13 0.03 0.05 0.09 -0.03 10 6 0.04 -0.04 -0.24 0.01 -0.11 0.04 -0.04 -0.01 0.02 11 6 -0.09 0.01 -0.08 0.11 -0.11 -0.08 -0.11 0.04 0.12 12 6 -0.00 -0.03 0.01 -0.03 0.03 -0.07 0.01 -0.12 0.02 13 6 -0.05 -0.05 0.03 -0.02 0.01 -0.04 0.03 -0.08 -0.02 14 6 -0.09 0.01 0.04 0.00 -0.02 0.00 0.03 -0.10 -0.05 15 6 -0.15 0.02 0.04 0.03 -0.04 0.04 0.09 -0.12 -0.02 16 6 -0.08 0.01 0.04 0.03 0.02 0.02 0.00 -0.04 -0.04 17 6 -0.06 -0.00 0.05 0.04 0.08 0.04 0.02 0.21 0.03 18 6 -0.07 -0.02 0.03 0.04 0.07 0.03 -0.02 0.01 -0.01 19 6 0.08 0.05 -0.09 -0.04 -0.08 0.03 0.02 0.05 -0.03 20 6 -0.05 -0.02 0.01 0.03 0.06 0.04 -0.04 -0.02 -0.01 21 6 -0.02 -0.06 0.01 -0.04 -0.10 0.02 -0.08 -0.14 -0.02 22 6 0.02 -0.04 -0.02 -0.07 -0.13 0.02 -0.07 -0.12 -0.03 23 6 0.03 0.01 -0.05 -0.01 -0.02 0.04 -0.01 0.01 -0.02 24 6 -0.00 0.04 -0.06 0.08 0.14 0.05 0.03 0.11 -0.01 25 6 -0.04 0.02 -0.03 0.10 0.18 0.05 0.02 0.09 -0.01 26 6 -0.00 -0.05 0.04 -0.04 -0.01 -0.04 0.02 -0.04 -0.01 27 6 0.06 0.00 0.10 0.00 0.09 -0.02 0.00 -0.04 -0.03 28 6 0.14 0.07 0.13 -0.00 0.11 -0.01 -0.01 -0.01 -0.02 29 6 0.17 0.07 0.10 -0.05 0.04 -0.03 -0.01 0.03 0.01 30 6 0.11 0.02 0.03 -0.09 -0.06 -0.06 0.01 0.03 0.04 31 6 0.03 -0.04 0.00 -0.09 -0.08 -0.06 0.03 -0.00 0.03 32 1 0.09 -0.05 -0.33 -0.02 -0.14 0.09 -0.02 -0.01 -0.01 33 1 -0.17 0.03 -0.01 0.19 -0.13 -0.14 -0.16 0.09 0.19 34 1 -0.10 -0.08 0.05 0.02 0.06 -0.02 0.03 -0.11 -0.06 35 1 -0.06 0.05 0.06 -0.01 -0.05 -0.01 0.03 -0.12 -0.10 36 1 -0.05 -0.00 0.06 0.04 0.10 0.04 0.02 0.36 0.07 37 1 -0.03 -0.10 0.04 -0.09 -0.20 0.02 -0.13 -0.24 -0.01 38 1 0.04 -0.07 -0.02 -0.13 -0.26 0.01 -0.11 -0.21 -0.03 39 1 0.01 0.08 -0.08 0.12 0.24 0.06 0.08 0.21 -0.01 40 1 -0.06 0.05 -0.03 0.16 0.29 0.06 0.05 0.17 -0.00 41 1 0.04 0.01 0.13 0.04 0.15 -0.00 0.00 -0.07 -0.06 42 1 0.24 0.12 0.13 -0.05 0.06 -0.02 -0.02 0.05 0.02 43 1 0.13 0.02 0.00 -0.13 -0.12 -0.07 0.02 0.05 0.07 44 1 -0.01 -0.04 0.04 0.00 0.05 -0.12 -0.02 -0.14 0.07 45 1 0.05 -0.01 0.03 -0.09 0.07 -0.06 0.04 -0.17 0.01 46 1 -0.17 -0.02 0.02 0.04 -0.02 0.05 0.07 -0.12 0.05 47 1 -0.17 0.05 0.04 0.04 -0.05 0.06 0.07 -0.11 -0.06 48 1 -0.15 0.02 0.04 0.02 -0.07 0.03 0.15 -0.15 -0.03 7 8 9 A A A Frequencies -- 63.0039 67.2956 79.1970 Red. masses -- 7.2315 5.5350 6.2318 Frc consts -- 0.0169 0.0148 0.0230 IR Inten -- 2.2321 0.1149 0.3375 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.09 0.02 -0.01 -0.04 0.01 0.07 0.04 0.10 2 9 0.00 0.00 0.04 0.06 0.09 0.04 -0.02 0.06 -0.11 3 9 -0.03 0.04 -0.02 -0.01 -0.05 -0.01 0.04 -0.04 0.02 4 8 0.03 0.02 0.02 -0.03 -0.07 -0.03 -0.09 -0.02 -0.06 5 7 0.03 0.03 -0.05 -0.05 -0.05 -0.04 -0.03 -0.01 -0.03 6 7 -0.06 0.23 0.11 -0.11 0.11 0.07 -0.04 -0.06 -0.03 7 7 0.09 -0.09 -0.16 -0.05 -0.06 -0.09 -0.04 0.04 0.08 8 7 -0.02 -0.10 -0.01 -0.00 -0.00 -0.01 0.03 -0.06 -0.06 9 7 0.10 0.26 0.07 -0.06 -0.15 -0.02 -0.09 0.06 0.25 10 6 -0.02 0.15 0.04 -0.11 0.09 0.04 -0.04 -0.02 0.03 11 6 0.12 -0.15 -0.21 -0.01 -0.15 -0.13 -0.03 0.05 0.04 12 6 0.03 0.02 -0.01 -0.03 -0.08 -0.02 -0.04 0.02 -0.06 13 6 0.02 0.01 0.01 -0.03 -0.07 -0.03 -0.07 0.01 -0.05 14 6 0.03 0.00 0.02 -0.03 -0.07 -0.03 -0.09 0.06 0.01 15 6 0.03 0.00 0.02 -0.03 -0.08 -0.01 -0.25 0.11 -0.06 16 6 0.01 -0.00 0.01 -0.02 -0.05 -0.02 0.01 -0.00 0.01 17 6 -0.02 -0.02 -0.01 0.03 0.04 0.02 0.11 -0.03 0.03 18 6 -0.04 -0.11 -0.02 0.03 0.05 0.01 0.09 -0.07 -0.04 19 6 0.03 0.09 0.04 -0.02 -0.05 -0.00 -0.01 0.00 0.13 20 6 -0.07 -0.17 -0.02 0.05 0.09 0.02 0.09 -0.08 -0.05 21 6 -0.08 -0.16 -0.02 0.04 0.07 0.02 0.05 -0.07 -0.05 22 6 -0.06 -0.11 -0.01 0.03 0.04 0.01 0.01 -0.05 -0.01 23 6 -0.03 -0.06 0.01 0.03 0.04 0.01 0.04 -0.05 0.05 24 6 -0.05 -0.12 0.01 0.05 0.09 0.01 0.09 -0.06 0.05 25 6 -0.07 -0.17 -0.01 0.06 0.11 0.02 0.12 -0.08 0.01 26 6 0.00 -0.00 0.01 -0.02 -0.05 -0.02 -0.05 0.01 -0.05 27 6 -0.01 0.00 -0.01 -0.04 -0.10 -0.04 -0.03 -0.02 -0.03 28 6 -0.02 0.03 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.02 29 6 -0.02 0.05 0.02 0.10 0.16 0.07 0.07 0.04 -0.03 30 6 -0.01 0.04 0.04 0.12 0.19 0.09 0.06 0.06 -0.07 31 6 -0.00 0.01 0.03 0.05 0.07 0.03 -0.00 0.04 -0.08 32 1 -0.08 0.26 0.13 -0.15 0.20 0.11 -0.05 -0.05 0.04 33 1 0.20 -0.33 -0.35 0.04 -0.28 -0.24 -0.03 0.10 0.06 34 1 0.00 -0.03 -0.01 -0.04 -0.08 -0.03 -0.09 -0.04 -0.07 35 1 0.03 0.00 0.01 -0.03 -0.07 -0.03 -0.08 0.12 0.12 36 1 -0.03 0.01 -0.01 0.04 0.07 0.04 0.15 -0.02 0.05 37 1 -0.09 -0.18 -0.03 0.04 0.06 0.02 0.03 -0.07 -0.08 38 1 -0.06 -0.08 -0.01 0.02 0.01 0.01 -0.03 -0.04 -0.02 39 1 -0.03 -0.09 0.02 0.05 0.09 0.01 0.11 -0.05 0.09 40 1 -0.06 -0.19 -0.01 0.07 0.13 0.02 0.16 -0.09 0.01 41 1 -0.01 -0.01 -0.03 -0.10 -0.20 -0.08 -0.07 -0.05 -0.01 42 1 -0.02 0.07 0.03 0.16 0.25 0.11 0.12 0.06 -0.02 43 1 -0.01 0.05 0.06 0.18 0.30 0.13 0.09 0.09 -0.08 44 1 0.01 0.01 0.01 -0.06 -0.10 0.01 -0.02 0.03 -0.08 45 1 0.07 0.04 0.00 0.01 -0.09 -0.02 -0.08 0.02 -0.06 46 1 0.03 0.01 0.02 -0.04 -0.09 0.00 -0.25 0.07 -0.21 47 1 0.03 0.00 0.02 -0.04 -0.07 -0.02 -0.25 0.14 0.01 48 1 0.03 0.00 0.02 -0.01 -0.09 -0.02 -0.36 0.18 -0.04 10 11 12 A A A Frequencies -- 85.8870 108.4591 141.2874 Red. masses -- 5.7678 6.0474 5.6898 Frc consts -- 0.0251 0.0419 0.0669 IR Inten -- 0.0412 0.1387 2.7589 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.01 -0.05 0.02 0.06 -0.00 -0.05 2 9 -0.00 -0.11 0.02 -0.01 0.00 -0.10 0.04 0.07 -0.00 3 9 0.01 0.09 -0.05 -0.01 -0.01 -0.09 0.02 0.03 -0.01 4 8 -0.01 -0.18 -0.08 0.01 0.03 -0.06 0.01 -0.00 -0.03 5 7 0.15 -0.08 -0.05 0.00 0.01 -0.08 -0.05 0.00 0.04 6 7 0.10 0.08 0.05 -0.03 -0.07 -0.07 -0.04 0.01 0.03 7 7 0.00 0.19 0.12 0.02 0.07 0.11 -0.04 -0.06 -0.04 8 7 -0.02 0.04 0.02 0.03 0.11 0.12 0.05 -0.08 -0.01 9 7 -0.00 -0.03 -0.04 0.18 0.07 -0.09 0.23 -0.08 -0.22 10 6 0.02 0.23 0.15 -0.02 -0.03 0.05 -0.03 -0.02 -0.02 11 6 0.09 -0.00 0.00 0.03 0.09 0.02 -0.05 -0.04 -0.00 12 6 0.16 -0.09 -0.02 -0.02 0.04 -0.13 -0.03 -0.03 0.03 13 6 0.04 -0.08 -0.03 -0.01 -0.00 -0.07 0.01 0.01 -0.01 14 6 -0.03 0.04 0.02 0.02 -0.02 0.04 0.01 0.01 -0.02 15 6 -0.21 0.05 -0.00 0.04 -0.11 0.15 -0.13 0.14 -0.18 16 6 -0.02 0.03 0.02 0.03 0.06 0.08 0.06 -0.08 -0.04 17 6 -0.03 -0.02 0.00 -0.04 -0.03 0.04 0.02 0.05 -0.01 18 6 -0.02 0.01 0.01 -0.01 0.04 0.09 0.02 -0.00 0.02 19 6 -0.01 -0.00 -0.02 0.04 -0.02 0.01 0.01 -0.02 0.06 20 6 -0.02 0.02 0.01 -0.05 -0.01 0.10 -0.02 0.01 0.09 21 6 -0.01 0.02 0.01 -0.04 -0.04 0.10 -0.06 0.02 0.09 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.08 -0.08 0.01 0.13 23 6 -0.01 0.02 -0.00 -0.04 -0.08 0.06 -0.07 0.00 0.16 24 6 -0.01 0.03 -0.01 -0.08 -0.09 0.05 -0.05 -0.01 0.16 25 6 -0.02 0.03 0.00 -0.08 -0.06 0.08 -0.02 -0.01 0.13 26 6 0.02 -0.07 -0.03 -0.03 -0.04 -0.10 0.02 0.04 -0.00 27 6 0.02 -0.01 -0.04 -0.04 -0.06 -0.11 0.02 0.04 -0.00 28 6 -0.00 0.02 -0.03 0.01 0.02 -0.08 0.01 0.01 -0.02 29 6 -0.04 -0.02 -0.02 0.08 0.15 -0.03 -0.02 -0.05 -0.05 30 6 -0.05 -0.07 -0.00 0.08 0.14 -0.03 -0.01 -0.04 -0.04 31 6 -0.01 -0.08 -0.01 0.01 0.03 -0.08 0.02 0.03 -0.02 32 1 -0.04 0.37 0.24 -0.04 -0.08 0.09 -0.02 -0.03 -0.05 33 1 0.11 -0.09 -0.06 0.06 0.16 0.03 -0.06 -0.06 0.00 34 1 -0.01 -0.16 -0.07 0.07 0.12 -0.01 0.02 -0.02 -0.04 35 1 0.02 0.12 0.07 -0.01 -0.07 -0.00 0.02 0.07 0.11 36 1 -0.03 -0.04 -0.00 -0.07 -0.10 0.00 0.01 0.12 -0.00 37 1 -0.01 0.02 0.02 -0.02 -0.03 0.12 -0.07 0.02 0.07 38 1 0.00 0.02 0.01 -0.02 -0.08 0.09 -0.12 0.03 0.12 39 1 -0.02 0.03 -0.01 -0.10 -0.11 0.03 -0.04 -0.02 0.19 40 1 -0.02 0.03 0.00 -0.09 -0.05 0.07 0.02 -0.02 0.14 41 1 0.05 0.00 -0.06 -0.07 -0.12 -0.14 0.04 0.06 0.01 42 1 -0.07 -0.00 -0.01 0.13 0.24 0.01 -0.05 -0.10 -0.07 43 1 -0.08 -0.10 0.01 0.12 0.22 0.00 -0.03 -0.07 -0.06 44 1 0.15 -0.08 0.04 0.02 0.06 -0.21 -0.05 -0.05 0.06 45 1 0.21 -0.10 -0.02 -0.10 0.09 -0.13 -0.01 -0.07 0.02 46 1 -0.26 -0.04 -0.07 0.04 -0.09 0.23 -0.09 0.12 -0.42 47 1 -0.27 0.14 0.03 0.04 -0.10 0.19 -0.09 0.10 -0.13 48 1 -0.24 0.07 0.00 0.06 -0.21 0.12 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 154.4433 161.3840 175.7508 Red. masses -- 8.5072 7.8596 7.4817 Frc consts -- 0.1196 0.1206 0.1362 IR Inten -- 5.0730 1.2955 1.5536 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.02 -0.02 0.07 0.07 0.01 -0.04 -0.02 2 9 0.18 0.32 0.08 0.05 0.22 -0.03 -0.19 0.10 -0.14 3 9 0.12 0.19 0.05 0.07 0.10 0.05 0.01 -0.13 0.23 4 8 -0.02 -0.07 -0.08 -0.02 0.02 -0.04 -0.07 -0.02 -0.10 5 7 -0.04 -0.06 0.02 0.04 -0.01 -0.06 0.14 -0.10 -0.04 6 7 -0.04 -0.01 0.03 0.02 -0.01 -0.03 0.15 0.01 -0.00 7 7 -0.07 -0.05 -0.03 0.04 0.05 0.03 0.02 0.08 0.02 8 7 0.03 0.16 0.04 -0.08 -0.19 -0.02 0.01 -0.02 -0.05 9 7 0.01 0.15 0.10 -0.02 -0.23 -0.08 0.07 0.05 -0.04 10 6 -0.05 -0.00 0.00 0.01 0.03 0.03 0.07 0.11 0.03 11 6 -0.06 -0.08 -0.01 0.05 0.02 -0.02 0.07 -0.05 -0.01 12 6 -0.01 -0.09 0.02 0.01 0.03 -0.05 0.09 -0.04 0.06 13 6 -0.01 -0.04 -0.04 -0.03 0.01 -0.03 -0.08 0.02 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.06 -0.04 15 6 -0.02 -0.10 0.09 0.10 -0.11 0.12 0.17 -0.06 -0.05 16 6 -0.01 0.06 0.02 -0.04 -0.02 0.04 -0.01 -0.07 -0.05 17 6 0.03 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.09 0.01 18 6 0.05 0.14 0.04 -0.09 -0.24 -0.03 0.05 0.06 -0.02 19 6 -0.00 -0.05 -0.01 0.04 0.07 0.04 -0.03 -0.03 0.02 20 6 0.04 0.08 0.01 -0.06 -0.15 -0.01 0.04 0.05 -0.01 21 6 0.03 -0.01 0.01 -0.03 -0.03 0.00 -0.00 0.03 -0.01 22 6 -0.00 -0.11 -0.03 0.05 0.16 0.05 -0.05 -0.04 0.01 23 6 -0.02 -0.14 -0.05 0.08 0.20 0.08 -0.06 -0.06 0.03 24 6 -0.03 -0.10 -0.05 0.07 0.13 0.08 -0.02 -0.05 0.03 25 6 0.00 0.01 -0.02 0.00 -0.05 0.03 0.03 0.02 0.02 26 6 -0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.16 0.09 0.03 27 6 0.01 0.01 -0.03 -0.05 -0.01 -0.03 -0.14 0.05 0.10 28 6 0.01 -0.00 -0.03 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.12 -0.03 -0.07 -0.09 0.02 -0.00 0.02 30 6 -0.07 -0.15 -0.11 -0.03 -0.04 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.02 0.05 -0.05 -0.13 0.08 -0.04 32 1 -0.06 0.04 0.00 -0.01 0.03 0.06 0.05 0.21 0.06 33 1 -0.07 -0.12 -0.02 0.08 0.03 -0.04 0.06 -0.11 -0.03 34 1 0.02 -0.01 -0.05 -0.02 -0.02 -0.05 -0.04 -0.05 -0.11 35 1 -0.02 -0.03 -0.06 -0.03 -0.08 -0.04 -0.07 -0.14 -0.08 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.14 0.03 37 1 0.06 0.02 0.04 -0.06 -0.07 -0.03 0.00 0.05 -0.02 38 1 0.00 -0.16 -0.02 0.05 0.23 0.05 -0.09 -0.05 0.00 39 1 -0.05 -0.12 -0.08 0.10 0.18 0.10 -0.02 -0.07 0.05 40 1 -0.00 0.05 -0.02 -0.00 -0.12 0.03 0.06 0.03 0.02 41 1 0.03 0.07 -0.00 -0.05 0.01 -0.02 -0.18 0.04 0.16 42 1 -0.14 -0.29 -0.16 -0.03 -0.11 -0.10 0.08 -0.04 0.01 43 1 -0.09 -0.19 -0.13 -0.03 -0.05 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.08 0.03 0.05 -0.04 0.09 0.03 0.18 45 1 0.04 -0.14 0.01 0.02 0.04 -0.04 0.18 -0.07 0.07 46 1 -0.07 -0.14 0.22 0.07 -0.09 0.29 0.20 0.02 0.03 47 1 -0.07 -0.03 0.06 0.07 -0.09 0.07 0.21 -0.13 -0.14 48 1 0.11 -0.19 0.06 0.23 -0.20 0.09 0.25 -0.06 -0.05 16 17 18 A A A Frequencies -- 191.1101 204.8595 224.2454 Red. masses -- 4.8139 3.9598 1.4450 Frc consts -- 0.1036 0.0979 0.0428 IR Inten -- 1.0530 3.8329 0.0752 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 -0.06 -0.04 -0.15 -0.01 0.04 -0.07 0.01 -0.01 -0.00 3 9 -0.03 -0.07 -0.09 0.00 0.01 -0.03 -0.01 -0.00 -0.03 4 8 0.03 -0.03 -0.10 0.01 0.01 -0.01 -0.02 -0.00 0.02 5 7 -0.03 -0.02 0.18 0.02 -0.01 0.01 0.00 0.02 -0.03 6 7 0.05 0.04 0.12 0.02 0.01 0.01 -0.01 0.01 -0.02 7 7 -0.08 -0.08 -0.08 0.00 0.01 -0.00 0.02 0.01 0.01 8 7 0.00 0.06 0.03 -0.04 -0.08 0.08 -0.04 -0.05 -0.02 9 7 -0.01 -0.03 0.01 -0.07 -0.02 0.15 0.02 0.00 0.03 10 6 0.01 0.01 -0.04 0.01 0.01 -0.00 0.00 -0.00 0.00 11 6 -0.11 -0.10 0.07 0.01 -0.01 0.00 0.02 0.03 -0.01 12 6 0.04 -0.11 0.16 0.01 -0.01 0.01 -0.01 0.03 -0.02 13 6 0.04 0.01 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 14 6 0.02 0.04 0.02 0.02 -0.04 0.01 -0.01 -0.01 -0.02 15 6 -0.02 -0.02 0.11 0.04 0.06 -0.12 0.01 0.01 -0.05 16 6 0.01 0.08 0.04 -0.00 -0.10 0.01 -0.04 -0.05 -0.02 17 6 -0.03 -0.07 -0.01 -0.09 0.09 0.06 0.00 0.04 0.03 18 6 -0.02 -0.03 0.01 -0.09 0.01 0.11 -0.01 0.01 0.01 19 6 0.01 0.01 0.00 0.11 -0.02 -0.04 0.02 -0.02 0.01 20 6 -0.01 -0.03 0.00 -0.08 -0.01 0.11 0.01 0.01 0.02 21 6 -0.00 -0.02 0.01 0.04 -0.06 0.13 0.02 0.00 0.02 22 6 0.02 0.02 0.01 0.14 -0.04 0.03 0.02 -0.02 0.01 23 6 0.02 0.03 0.00 0.12 -0.00 -0.06 0.01 -0.03 0.01 24 6 0.01 0.01 0.00 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.01 -0.02 0.00 -0.10 0.02 0.03 0.00 0.01 0.02 26 6 0.03 0.10 -0.01 -0.01 0.02 -0.02 0.02 0.02 0.01 27 6 0.05 0.14 -0.01 -0.00 0.03 -0.02 0.03 0.04 0.01 28 6 0.03 0.05 -0.04 0.00 0.02 -0.03 0.01 0.01 -0.01 29 6 0.04 0.04 -0.07 0.01 0.01 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.04 -0.07 0.01 0.01 -0.04 0.00 0.00 -0.00 31 6 0.02 0.05 -0.06 0.00 0.03 -0.04 0.02 0.01 0.00 32 1 0.06 0.06 -0.13 0.01 0.03 -0.00 -0.00 -0.02 0.02 33 1 -0.18 -0.17 0.09 0.00 -0.02 0.00 0.04 0.04 -0.02 34 1 0.07 -0.04 -0.11 0.04 0.03 -0.00 -0.04 -0.02 0.01 35 1 0.04 0.05 -0.01 0.00 -0.03 0.06 -0.01 -0.01 -0.03 36 1 -0.04 -0.14 -0.03 -0.12 0.18 0.06 0.02 0.09 0.05 37 1 -0.00 -0.02 0.01 0.05 -0.12 0.23 0.02 -0.00 0.03 38 1 0.03 0.03 0.01 0.23 -0.08 0.05 0.01 -0.02 0.01 39 1 0.01 0.02 -0.00 -0.03 0.05 -0.18 -0.00 -0.01 -0.00 40 1 -0.01 -0.03 0.00 -0.19 0.04 0.01 0.01 0.01 0.02 41 1 0.06 0.16 -0.00 -0.00 0.03 -0.02 0.04 0.04 0.01 42 1 0.02 -0.00 -0.08 0.01 -0.00 -0.05 -0.02 -0.02 -0.02 43 1 0.02 0.00 -0.09 0.01 0.01 -0.05 -0.01 -0.01 -0.00 44 1 -0.03 -0.14 0.29 0.01 -0.01 0.03 0.00 0.03 -0.04 45 1 0.12 -0.27 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.17 -0.18 0.33 0.22 0.24 -0.42 -0.27 -0.28 0.31 47 1 -0.17 0.17 -0.03 0.22 -0.15 0.02 -0.27 0.30 -0.45 48 1 0.26 -0.09 0.09 -0.29 0.19 -0.09 0.56 0.05 -0.04 19 20 21 A A A Frequencies -- 230.7496 258.8664 278.1020 Red. masses -- 3.8975 5.7412 7.5070 Frc consts -- 0.1223 0.2267 0.3421 IR Inten -- 1.3193 0.1000 0.7828 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.04 0.15 -0.00 0.03 -0.04 -0.12 0.11 -0.11 2 9 0.05 -0.03 -0.03 0.02 -0.01 0.06 0.01 -0.06 0.04 3 9 -0.02 0.03 -0.13 -0.06 -0.13 -0.02 0.02 0.05 0.02 4 8 -0.06 -0.01 0.05 -0.09 -0.10 -0.04 -0.11 -0.06 0.02 5 7 0.02 -0.01 0.02 -0.01 -0.07 -0.17 0.01 -0.03 0.05 6 7 0.04 0.01 0.02 -0.09 -0.07 -0.10 0.03 -0.00 0.03 7 7 0.01 0.01 -0.01 -0.01 0.02 0.05 -0.04 -0.01 -0.01 8 7 -0.10 -0.04 -0.05 0.01 0.08 0.01 -0.07 0.21 -0.04 9 7 0.05 0.04 -0.04 0.03 -0.05 0.03 0.16 -0.11 0.12 10 6 0.02 0.02 -0.01 -0.09 -0.01 0.04 0.01 0.01 -0.01 11 6 0.01 -0.01 0.01 0.03 -0.02 -0.10 -0.04 -0.04 0.03 12 6 0.01 0.01 0.03 -0.03 -0.02 -0.07 -0.00 -0.00 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.02 -0.03 -0.04 0.03 -0.01 14 6 -0.07 -0.01 -0.02 -0.03 -0.00 -0.04 -0.06 0.09 -0.08 15 6 0.13 0.01 -0.04 -0.01 -0.06 0.03 0.15 0.09 -0.07 16 6 -0.13 -0.03 -0.00 0.01 0.06 -0.01 -0.09 0.17 -0.06 17 6 0.04 -0.00 0.09 -0.02 -0.02 -0.04 -0.09 -0.02 -0.13 18 6 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.04 0.06 -0.06 19 6 -0.05 -0.03 0.03 0.05 0.00 0.04 0.14 -0.06 0.16 20 6 0.05 0.04 -0.04 -0.01 -0.03 0.00 0.02 -0.02 -0.04 21 6 0.01 0.05 -0.05 0.01 -0.04 0.01 0.08 -0.06 -0.02 22 6 -0.06 -0.00 -0.01 0.03 -0.00 0.02 0.08 -0.03 0.03 23 6 -0.06 -0.05 0.03 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.02 0.04 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.06 0.02 -0.00 -0.00 -0.04 0.02 0.06 -0.07 0.07 26 6 0.05 0.02 -0.01 0.08 0.13 0.06 -0.01 -0.05 -0.02 27 6 0.07 0.05 -0.02 0.18 0.31 0.15 -0.07 -0.16 -0.05 28 6 0.03 0.03 -0.05 0.06 0.10 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.01 -0.04 -0.02 -0.04 0.01 0.01 0.01 0.03 30 6 0.02 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.01 31 6 0.05 0.00 -0.02 0.04 0.07 0.05 -0.01 -0.04 -0.00 32 1 0.03 0.03 -0.02 -0.14 -0.00 0.14 0.02 0.04 -0.04 33 1 -0.01 -0.02 0.02 0.10 -0.01 -0.15 -0.07 -0.06 0.04 34 1 -0.13 -0.06 0.02 -0.08 -0.05 -0.01 -0.18 -0.06 0.02 35 1 -0.08 -0.05 -0.07 -0.05 -0.04 -0.05 -0.06 0.05 -0.17 36 1 0.11 0.01 0.13 -0.05 -0.06 -0.07 -0.12 -0.10 -0.17 37 1 0.02 0.09 -0.08 0.00 -0.06 0.02 0.07 -0.08 0.01 38 1 -0.10 -0.00 -0.02 0.03 0.01 0.02 0.01 0.02 0.02 39 1 0.01 -0.04 0.08 0.01 -0.01 0.01 0.06 -0.06 0.09 40 1 0.11 0.03 0.00 0.00 -0.05 0.02 0.14 -0.12 0.08 41 1 0.09 0.07 -0.03 0.22 0.40 0.20 -0.10 -0.21 -0.06 42 1 -0.01 -0.02 -0.05 -0.13 -0.22 -0.06 0.05 0.09 0.06 43 1 0.00 -0.02 -0.02 -0.05 -0.08 -0.02 0.01 0.03 0.03 44 1 0.01 0.03 0.05 -0.03 -0.02 -0.09 0.02 0.03 0.05 45 1 0.01 -0.01 0.02 0.01 0.06 -0.04 -0.01 -0.05 0.00 46 1 0.39 0.34 -0.26 0.11 0.08 -0.06 0.20 0.19 0.02 47 1 0.40 -0.33 0.15 0.11 -0.18 0.20 0.20 -0.01 -0.18 48 1 -0.24 0.03 -0.03 -0.21 -0.12 0.01 0.24 0.10 -0.07 22 23 24 A A A Frequencies -- 290.3674 297.2536 304.3172 Red. masses -- 5.3838 5.0043 6.8252 Frc consts -- 0.2674 0.2605 0.3724 IR Inten -- 0.3550 0.3551 4.6836 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.10 -0.03 -0.09 -0.07 0.01 -0.01 -0.07 2 9 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.04 -0.08 3 9 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.04 0.05 -0.10 4 8 -0.00 -0.00 -0.01 -0.06 -0.04 0.01 0.03 0.26 0.30 5 7 0.01 -0.09 -0.05 -0.01 0.13 0.09 0.12 -0.26 -0.04 6 7 -0.01 -0.06 -0.03 0.02 0.10 0.05 0.14 -0.12 -0.02 7 7 -0.06 0.00 0.02 0.08 -0.00 -0.03 -0.13 0.04 0.02 8 7 0.07 0.18 0.07 -0.01 -0.00 -0.05 0.01 -0.01 -0.02 9 7 -0.10 -0.08 -0.07 -0.01 -0.10 -0.00 0.02 -0.02 0.01 10 6 -0.05 0.00 0.02 0.08 -0.00 -0.03 -0.01 0.08 0.02 11 6 -0.03 -0.07 -0.03 0.03 0.10 0.05 -0.04 -0.20 -0.02 12 6 -0.01 -0.03 -0.01 0.01 0.05 0.03 -0.05 0.04 0.02 13 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.04 0.06 14 6 0.00 0.02 0.01 -0.05 -0.04 -0.03 -0.02 -0.01 0.00 15 6 0.14 0.14 -0.13 -0.11 -0.15 0.10 -0.13 -0.06 0.07 16 6 0.02 0.04 0.04 -0.04 -0.05 -0.05 0.00 -0.01 -0.02 17 6 0.09 0.07 0.10 0.07 0.26 0.04 0.01 0.07 -0.02 18 6 0.07 0.10 0.04 0.04 0.10 -0.01 0.01 0.02 -0.02 19 6 0.01 0.19 -0.02 0.06 0.11 0.05 0.02 0.01 0.02 20 6 -0.02 -0.09 -0.02 -0.00 -0.05 -0.04 0.01 -0.01 -0.02 21 6 -0.10 -0.14 -0.04 -0.04 -0.12 -0.05 0.00 -0.02 -0.02 22 6 -0.05 0.02 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 23 6 0.02 0.19 -0.01 0.06 0.11 0.04 0.02 0.01 0.02 24 6 -0.01 0.01 -0.02 0.01 -0.02 0.03 0.01 -0.01 0.01 25 6 -0.07 -0.15 -0.05 -0.02 -0.13 -0.01 0.01 -0.02 -0.00 26 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 27 6 -0.01 -0.03 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 28 6 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 30 6 0.00 -0.00 0.00 0.00 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 -0.07 0.05 0.04 0.11 -0.07 -0.08 -0.03 0.26 0.04 33 1 -0.03 -0.10 -0.04 0.02 0.14 0.08 -0.10 -0.32 -0.03 34 1 0.05 0.07 0.02 -0.11 -0.08 -0.01 -0.10 0.20 0.26 35 1 -0.00 0.02 0.01 -0.06 -0.05 -0.05 -0.01 0.01 0.02 36 1 0.11 -0.00 0.09 0.10 0.37 0.09 0.00 0.11 -0.02 37 1 -0.15 -0.21 -0.08 -0.08 -0.19 -0.06 -0.00 -0.03 -0.02 38 1 -0.05 0.02 -0.01 -0.05 0.01 -0.02 -0.01 0.01 -0.01 39 1 -0.00 -0.00 0.02 0.02 -0.04 0.05 0.01 -0.02 0.02 40 1 -0.11 -0.23 -0.06 -0.01 -0.20 -0.01 0.03 -0.04 0.00 41 1 -0.02 -0.04 -0.01 0.01 0.01 0.01 0.03 0.03 0.03 42 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.03 0.00 -0.01 43 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 44 1 0.01 -0.01 -0.02 -0.01 0.03 0.03 0.11 0.22 -0.03 45 1 -0.01 -0.02 -0.01 0.00 0.03 0.02 -0.16 0.08 0.02 46 1 0.10 0.11 -0.07 -0.08 -0.10 0.08 -0.18 -0.13 0.10 47 1 0.10 0.12 -0.41 -0.07 -0.15 0.33 -0.18 0.03 0.15 48 1 0.35 0.32 -0.08 -0.27 -0.32 0.05 -0.14 -0.15 0.04 25 26 27 A A A Frequencies -- 322.6819 345.2430 387.8040 Red. masses -- 7.2143 9.0056 4.4154 Frc consts -- 0.4426 0.6324 0.3912 IR Inten -- 2.5612 4.4932 2.9407 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.07 0.07 -0.02 -0.00 -0.01 -0.06 -0.07 2 9 0.02 -0.05 0.11 0.19 -0.23 0.29 -0.01 -0.06 -0.01 3 9 0.05 -0.09 0.13 0.09 -0.08 0.08 0.03 0.05 -0.01 4 8 0.33 0.27 -0.19 -0.22 0.16 -0.18 -0.01 -0.01 -0.06 5 7 -0.00 -0.02 -0.04 0.05 -0.07 0.08 -0.02 -0.03 -0.09 6 7 -0.02 -0.03 -0.03 0.11 0.00 0.06 -0.08 -0.06 -0.07 7 7 -0.01 0.00 0.02 -0.04 0.01 -0.03 -0.03 -0.00 0.04 8 7 -0.10 0.02 -0.04 0.04 -0.08 -0.02 -0.02 -0.14 -0.03 9 7 0.05 -0.04 0.02 -0.03 0.02 0.00 0.01 0.01 -0.00 10 6 -0.03 -0.01 0.01 0.04 0.06 -0.01 -0.07 -0.03 0.03 11 6 0.00 -0.02 -0.03 -0.03 -0.08 0.05 -0.00 -0.02 -0.07 12 6 0.03 -0.06 -0.03 -0.06 0.11 0.01 0.03 -0.05 0.08 13 6 0.10 -0.00 -0.06 -0.20 0.16 -0.11 0.01 0.06 0.04 14 6 0.07 -0.03 -0.03 -0.13 0.03 -0.02 0.01 0.17 0.11 15 6 -0.11 -0.03 -0.03 0.01 -0.02 0.05 0.07 0.17 0.20 16 6 -0.11 0.01 -0.02 0.04 -0.03 -0.01 0.02 0.02 0.04 17 6 -0.02 0.07 0.05 0.03 -0.02 -0.00 0.01 0.16 0.04 18 6 -0.03 0.03 -0.02 0.02 -0.03 0.00 -0.02 -0.03 -0.00 19 6 0.03 -0.01 0.07 0.01 -0.00 -0.06 -0.03 -0.03 0.01 20 6 0.02 -0.01 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.03 21 6 0.02 -0.02 -0.06 -0.02 0.01 0.08 0.01 0.01 -0.03 22 6 0.00 -0.00 -0.02 0.02 -0.01 0.03 0.00 0.02 -0.01 23 6 0.03 -0.01 0.05 -0.01 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.04 -0.03 0.02 -0.03 0.02 0.00 0.01 25 6 0.04 -0.03 -0.00 -0.06 0.03 0.02 0.03 0.01 -0.01 26 6 -0.01 0.02 -0.03 -0.02 0.06 -0.12 0.02 0.05 0.02 27 6 -0.02 0.04 -0.02 -0.00 0.02 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.01 0.02 0.01 -0.05 -0.02 -0.07 -0.03 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.02 -0.06 -0.02 30 6 -0.03 0.01 0.01 -0.03 0.06 -0.09 0.04 0.05 0.01 31 6 -0.03 0.01 0.01 0.01 0.02 -0.09 0.05 0.07 0.02 32 1 -0.04 -0.01 0.04 0.06 0.13 -0.05 -0.11 -0.04 0.08 33 1 0.02 -0.02 -0.04 -0.09 -0.14 0.07 0.05 -0.01 -0.10 34 1 0.49 0.24 -0.19 -0.10 0.18 -0.16 0.02 -0.06 -0.07 35 1 0.16 0.07 -0.09 -0.25 -0.12 0.05 0.01 0.18 0.15 36 1 0.03 0.09 0.08 0.03 0.01 0.01 0.02 0.31 0.07 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.01 0.02 -0.04 38 1 -0.05 0.02 -0.02 0.07 -0.03 0.04 -0.00 0.05 -0.02 39 1 0.03 -0.02 0.05 -0.05 0.03 -0.06 0.03 0.01 0.02 40 1 0.08 -0.06 0.00 -0.11 0.06 0.02 0.06 0.03 -0.01 41 1 0.01 0.07 -0.03 -0.01 0.03 -0.04 -0.04 -0.08 -0.03 42 1 -0.04 0.03 -0.01 0.03 0.02 -0.07 -0.02 -0.08 -0.03 43 1 -0.02 0.01 -0.00 -0.00 0.06 -0.14 0.05 0.06 0.01 44 1 -0.02 -0.09 0.04 0.06 0.28 0.08 -0.09 -0.11 0.30 45 1 0.09 -0.12 -0.04 -0.14 0.00 -0.04 0.29 -0.15 0.08 46 1 -0.12 -0.09 -0.16 0.00 0.02 0.19 0.11 0.25 0.28 47 1 -0.12 0.02 0.10 0.01 -0.04 -0.01 0.12 0.11 0.21 48 1 -0.24 -0.04 -0.04 0.12 -0.09 0.02 0.10 0.09 0.17 28 29 30 A A A Frequencies -- 397.6557 409.7149 414.7025 Red. masses -- 5.4260 3.0788 2.9656 Frc consts -- 0.5055 0.3045 0.3005 IR Inten -- 2.8473 5.2602 0.0316 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.04 0.01 0.01 0.01 0.00 0.00 0.01 2 9 -0.06 -0.12 -0.04 -0.00 0.03 0.01 -0.01 0.00 -0.00 3 9 0.05 0.11 0.03 -0.03 0.03 -0.13 -0.00 0.01 -0.01 4 8 -0.01 0.05 0.04 -0.03 0.11 -0.06 0.00 0.00 -0.02 5 7 -0.00 0.02 -0.03 -0.02 0.03 -0.06 0.00 -0.00 0.00 6 7 -0.01 0.01 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.00 7 7 0.04 0.01 0.01 0.04 0.01 0.03 -0.00 -0.00 -0.00 8 7 0.01 0.07 -0.00 0.02 0.02 -0.03 -0.00 0.00 0.00 9 7 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 10 6 0.01 -0.00 0.01 -0.01 -0.02 0.02 0.00 0.00 -0.00 11 6 0.04 0.03 -0.02 0.04 0.04 -0.04 -0.00 -0.00 0.00 12 6 0.00 -0.03 0.08 0.02 -0.06 0.15 -0.00 0.01 -0.01 13 6 -0.03 0.01 0.00 -0.07 0.05 0.00 -0.00 0.00 -0.00 14 6 -0.02 -0.09 -0.08 -0.05 -0.02 -0.03 -0.00 -0.00 -0.00 15 6 -0.06 -0.12 -0.08 -0.02 -0.03 -0.02 -0.00 -0.00 -0.01 16 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.00 0.00 0.00 17 6 0.01 -0.09 -0.03 0.02 -0.05 -0.03 0.00 -0.01 -0.00 18 6 0.02 0.02 -0.01 0.02 0.01 -0.02 0.00 -0.00 -0.00 19 6 0.03 0.02 -0.02 0.03 0.02 -0.01 -0.01 -0.00 -0.00 20 6 -0.01 0.03 0.03 -0.01 0.03 0.02 0.00 0.00 -0.00 21 6 -0.01 -0.01 0.03 -0.01 -0.00 0.03 -0.09 -0.19 -0.02 22 6 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.09 0.19 0.02 23 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.09 -0.18 -0.02 25 6 -0.03 -0.00 0.01 -0.03 0.00 0.02 0.10 0.19 0.02 26 6 0.04 0.09 0.03 -0.03 0.01 0.01 -0.00 -0.00 0.00 27 6 -0.02 -0.05 -0.01 0.02 -0.07 0.05 0.01 -0.00 0.01 28 6 -0.08 -0.16 -0.06 0.08 -0.02 0.08 0.01 -0.01 0.01 29 6 -0.11 -0.22 -0.09 0.10 0.02 0.11 0.00 -0.01 0.01 30 6 0.12 0.21 0.08 -0.01 -0.10 -0.03 0.01 0.00 0.01 31 6 0.12 0.22 0.08 -0.05 -0.06 -0.01 -0.00 0.00 0.01 32 1 -0.00 -0.03 0.02 -0.03 -0.07 0.06 0.00 0.01 -0.00 33 1 0.07 0.06 -0.03 0.10 0.08 -0.06 -0.00 -0.00 0.00 34 1 -0.05 0.01 0.02 0.05 0.10 -0.06 0.01 0.01 -0.01 35 1 -0.04 -0.12 -0.10 -0.07 -0.05 -0.03 -0.00 -0.01 -0.00 36 1 0.01 -0.18 -0.04 0.03 -0.08 -0.03 -0.00 0.02 0.01 37 1 -0.01 -0.02 0.05 -0.01 -0.02 0.05 -0.21 -0.41 -0.03 38 1 0.00 -0.05 0.02 0.01 -0.04 0.01 0.19 0.40 0.03 39 1 -0.03 -0.01 -0.02 -0.03 -0.01 -0.03 -0.21 -0.41 -0.04 40 1 -0.06 -0.02 0.01 -0.06 -0.01 0.01 0.20 0.39 0.04 41 1 -0.02 -0.04 -0.00 -0.04 -0.11 0.11 0.00 -0.00 0.02 42 1 -0.18 -0.37 -0.16 0.18 0.07 0.14 0.00 -0.02 0.01 43 1 0.16 0.28 0.10 -0.00 -0.14 -0.10 0.01 0.01 0.00 44 1 -0.08 -0.06 0.27 -0.15 -0.12 0.56 0.01 0.01 -0.03 45 1 0.21 -0.11 0.08 0.45 -0.28 0.13 -0.03 0.02 -0.01 46 1 -0.08 -0.15 -0.12 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 47 1 -0.08 -0.08 -0.05 -0.02 -0.04 -0.03 -0.00 -0.00 -0.01 48 1 -0.09 -0.11 -0.08 -0.00 -0.05 -0.03 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 415.8484 438.1689 469.8750 Red. masses -- 4.1700 5.2924 12.0095 Frc consts -- 0.4249 0.5987 1.5622 IR Inten -- 3.6618 1.6284 1.6671 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.00 0.00 0.02 -0.06 0.01 -0.02 0.01 2 9 0.09 -0.04 0.01 0.02 -0.01 0.02 -0.34 0.08 0.24 3 9 0.02 -0.09 0.13 0.00 0.02 -0.05 0.39 -0.13 -0.19 4 8 -0.01 -0.02 0.21 -0.06 0.03 -0.04 -0.02 -0.03 0.15 5 7 -0.02 0.03 -0.06 0.00 0.01 0.00 -0.00 -0.00 0.00 6 7 -0.05 0.00 -0.05 0.01 0.02 0.00 -0.01 -0.00 0.00 7 7 0.04 0.01 0.03 0.03 0.01 -0.00 -0.00 -0.00 -0.00 8 7 0.00 0.03 0.02 0.01 0.08 0.23 -0.01 0.01 -0.00 9 7 -0.00 -0.00 -0.01 0.03 0.06 -0.05 0.00 0.02 0.00 10 6 -0.02 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.01 -0.00 11 6 0.03 0.05 -0.03 0.02 0.02 0.00 -0.01 0.00 0.00 12 6 0.04 -0.09 0.11 -0.02 -0.00 0.04 0.02 -0.03 -0.02 13 6 0.02 -0.02 0.04 -0.08 0.00 -0.00 0.05 -0.00 -0.04 14 6 0.01 -0.02 -0.01 0.00 -0.12 0.05 0.02 0.02 -0.03 15 6 -0.01 -0.02 -0.02 -0.02 -0.05 -0.09 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.06 -0.06 0.09 0.00 0.03 -0.01 17 6 -0.01 -0.02 -0.00 -0.13 0.08 0.09 0.02 0.02 0.01 18 6 0.00 0.01 0.01 -0.10 -0.02 0.14 0.00 -0.01 -0.00 19 6 -0.01 0.01 0.00 -0.16 -0.10 0.07 -0.02 -0.05 -0.02 20 6 0.01 0.00 -0.00 0.03 -0.17 -0.10 -0.02 -0.05 0.00 21 6 -0.01 -0.02 -0.01 0.06 0.00 -0.13 -0.01 -0.01 0.01 22 6 0.01 0.02 -0.00 0.01 0.10 -0.05 0.02 0.03 0.01 23 6 -0.00 0.00 -0.00 -0.05 -0.04 -0.00 -0.01 -0.01 -0.00 24 6 -0.01 -0.03 -0.00 0.12 0.05 0.02 0.01 0.03 0.00 25 6 0.02 0.01 -0.01 0.13 -0.05 -0.08 -0.01 -0.01 0.00 26 6 0.01 0.01 -0.01 -0.04 -0.01 -0.02 -0.06 0.08 -0.07 27 6 -0.08 0.06 -0.11 0.01 0.01 0.03 -0.05 0.09 -0.20 28 6 -0.07 0.12 -0.10 0.02 -0.02 0.01 0.25 -0.02 -0.26 29 6 -0.02 0.16 -0.14 0.02 -0.04 -0.00 0.05 -0.02 0.00 30 6 -0.07 -0.01 -0.10 0.02 0.03 -0.02 -0.01 -0.06 0.10 31 6 0.02 -0.03 -0.08 -0.01 0.01 -0.02 -0.25 0.09 0.17 32 1 -0.03 -0.08 0.05 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 33 1 0.08 0.09 -0.05 0.03 0.03 0.00 -0.01 0.00 0.01 34 1 -0.21 -0.08 0.17 0.13 0.26 0.08 -0.26 -0.15 0.08 35 1 0.01 -0.02 -0.01 -0.06 -0.18 0.11 0.02 0.02 -0.03 36 1 -0.02 -0.04 -0.02 -0.26 0.08 0.02 0.02 0.03 0.02 37 1 -0.02 -0.05 -0.02 0.08 0.12 -0.22 0.01 0.02 0.02 38 1 0.01 0.04 -0.00 0.01 0.24 -0.05 0.04 0.06 0.02 39 1 -0.02 -0.06 0.00 0.21 0.14 0.12 0.03 0.07 0.00 40 1 0.04 0.03 -0.00 0.23 0.01 -0.07 -0.00 0.02 0.01 41 1 -0.03 0.03 -0.22 0.01 0.04 0.07 -0.17 0.04 -0.04 42 1 -0.04 0.22 -0.12 0.04 -0.07 -0.01 -0.24 0.13 0.02 43 1 -0.14 -0.06 -0.03 0.06 0.06 -0.04 0.08 -0.08 -0.09 44 1 -0.13 -0.18 0.44 -0.04 0.01 0.16 -0.00 -0.03 0.04 45 1 0.41 -0.26 0.11 0.08 -0.05 0.04 0.05 -0.08 -0.04 46 1 -0.03 -0.04 -0.03 -0.05 -0.12 -0.17 -0.01 -0.01 -0.00 47 1 -0.03 0.00 -0.02 -0.06 -0.02 -0.20 -0.01 0.01 0.02 48 1 -0.02 -0.00 -0.01 0.00 0.11 -0.04 -0.01 -0.03 -0.01 34 35 36 A A A Frequencies -- 475.6788 486.6078 539.6856 Red. masses -- 5.7739 3.3207 4.6657 Frc consts -- 0.7697 0.4633 0.8007 IR Inten -- 2.9006 3.5937 25.2166 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.01 0.01 -0.00 0.10 -0.03 0.05 2 9 -0.01 0.01 0.04 -0.02 -0.04 -0.01 -0.00 0.01 -0.04 3 9 0.04 -0.01 -0.03 -0.01 -0.01 -0.01 0.03 -0.02 0.00 4 8 -0.02 0.00 -0.02 -0.01 -0.03 -0.04 -0.03 -0.02 -0.05 5 7 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 8 7 -0.04 -0.10 0.09 -0.01 -0.01 0.04 0.02 -0.00 0.01 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.02 0.16 -0.09 0.13 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 -0.01 -0.01 12 6 -0.00 0.00 0.01 -0.03 0.06 0.00 -0.02 0.02 0.04 13 6 -0.03 -0.01 0.02 0.02 0.03 0.02 -0.03 -0.01 0.05 14 6 0.01 -0.03 0.10 0.03 -0.03 -0.01 -0.05 -0.02 0.03 15 6 0.01 0.04 0.03 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.01 -0.09 0.05 0.01 -0.02 0.01 0.01 -0.06 -0.00 17 6 -0.11 -0.09 -0.01 -0.04 -0.02 0.02 -0.04 -0.01 0.03 18 6 -0.04 0.03 0.10 -0.02 0.00 0.04 -0.07 0.04 -0.04 19 6 0.08 0.30 0.09 -0.00 0.05 0.02 0.12 -0.07 0.15 20 6 0.18 0.23 -0.01 0.04 0.03 -0.00 -0.12 0.07 -0.11 21 6 0.06 0.04 -0.06 0.02 0.01 -0.02 -0.07 0.05 -0.14 22 6 -0.09 -0.16 -0.05 -0.01 -0.02 -0.01 -0.04 0.03 -0.15 23 6 0.02 0.05 0.00 -0.00 0.01 -0.00 0.05 -0.03 0.03 24 6 -0.03 -0.19 -0.02 0.01 -0.03 -0.00 -0.12 0.06 -0.03 25 6 0.10 0.02 -0.04 0.03 -0.00 -0.01 -0.13 0.08 -0.05 26 6 -0.06 -0.05 -0.03 0.10 0.18 0.08 0.03 -0.02 0.05 27 6 0.01 0.06 0.00 -0.07 -0.13 -0.05 -0.01 0.01 -0.05 28 6 0.02 -0.02 -0.04 0.04 0.07 0.03 -0.00 0.02 -0.05 29 6 0.00 -0.03 -0.03 0.05 0.08 0.03 -0.02 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.14 -0.06 0.02 -0.04 0.06 31 6 -0.05 -0.04 -0.02 0.11 0.19 0.08 0.04 -0.03 0.06 32 1 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.01 0.01 33 1 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.02 -0.01 -0.02 34 1 0.08 0.10 0.03 -0.03 -0.12 -0.08 0.38 0.52 0.22 35 1 -0.02 -0.04 0.15 0.02 -0.04 -0.01 -0.07 -0.03 0.06 36 1 -0.19 -0.07 -0.04 -0.06 -0.01 0.00 -0.04 -0.05 0.03 37 1 -0.02 -0.07 -0.12 0.00 -0.00 -0.03 -0.05 0.04 -0.09 38 1 -0.22 -0.36 -0.07 -0.03 -0.05 -0.01 -0.17 0.10 -0.17 39 1 -0.12 -0.42 0.01 -0.00 -0.07 0.01 -0.17 0.09 -0.16 40 1 0.06 -0.12 -0.05 0.03 -0.02 -0.01 -0.09 0.05 -0.05 41 1 0.05 0.15 0.06 -0.24 -0.45 -0.19 0.02 0.00 -0.11 42 1 -0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.11 0.07 -0.02 43 1 0.11 0.15 0.03 -0.27 -0.49 -0.21 -0.04 -0.07 0.12 44 1 -0.01 0.00 0.03 0.04 0.08 -0.15 -0.01 0.02 0.00 45 1 0.01 -0.01 0.01 -0.16 0.17 0.02 -0.04 0.08 0.06 46 1 0.01 0.03 -0.00 -0.03 -0.08 -0.06 0.02 0.04 0.04 47 1 0.01 0.03 -0.04 -0.03 -0.01 0.04 0.01 -0.03 -0.03 48 1 0.03 0.12 0.06 -0.07 -0.05 -0.02 0.02 0.02 0.02 37 38 39 A A A Frequencies -- 548.5901 568.0325 572.7051 Red. masses -- 3.5989 5.2376 1.9717 Frc consts -- 0.6381 0.9957 0.3810 IR Inten -- 26.7931 15.4640 32.7756 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 -0.01 -0.00 -0.01 -0.02 0.01 -0.00 2 9 -0.00 0.04 -0.08 -0.00 -0.01 0.01 -0.01 -0.02 0.02 3 9 0.06 -0.03 0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 4 8 -0.04 0.01 -0.10 -0.01 -0.02 0.02 0.00 -0.02 0.05 5 7 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 6 7 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.03 0.02 7 7 0.00 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 8 7 0.03 0.02 -0.02 0.00 0.01 0.02 0.01 -0.02 -0.02 9 7 -0.06 0.05 -0.05 -0.09 -0.02 0.09 0.01 0.03 -0.01 10 6 0.00 0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 11 6 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.01 0.02 0.02 12 6 -0.04 0.05 0.08 0.01 -0.03 -0.03 0.03 -0.08 -0.07 13 6 -0.05 0.01 0.07 -0.01 -0.02 -0.02 -0.00 -0.05 -0.05 14 6 -0.08 -0.02 0.02 -0.01 -0.01 0.01 -0.04 0.01 0.02 15 6 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.04 0.03 16 6 -0.03 -0.07 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.01 17 6 0.03 -0.01 -0.05 -0.00 0.04 0.02 0.01 -0.01 -0.02 18 6 0.05 0.01 -0.01 -0.02 -0.04 -0.01 0.02 0.01 -0.01 19 6 -0.05 -0.01 -0.08 0.33 0.03 -0.33 -0.06 -0.06 0.01 20 6 0.05 -0.03 0.05 0.02 -0.09 -0.09 0.02 0.04 0.02 21 6 0.02 -0.03 0.06 0.06 0.03 -0.06 -0.01 -0.02 0.02 22 6 0.02 -0.00 0.08 -0.11 0.01 0.14 0.02 0.00 0.00 23 6 -0.01 0.03 -0.01 -0.13 -0.07 0.10 0.03 0.06 -0.01 24 6 0.05 -0.01 0.02 -0.13 0.02 0.13 0.02 0.00 -0.01 25 6 0.05 -0.04 0.03 0.07 0.03 -0.05 -0.01 -0.02 0.01 26 6 0.07 -0.05 0.09 -0.02 -0.01 -0.02 -0.04 -0.03 -0.05 27 6 0.00 0.03 -0.08 -0.01 -0.01 0.01 -0.01 -0.03 0.01 28 6 -0.02 0.03 -0.10 0.02 0.03 0.03 0.06 0.08 0.06 29 6 -0.06 0.06 -0.03 0.01 -0.01 -0.00 0.00 -0.03 0.00 30 6 0.03 -0.08 0.14 -0.00 0.01 -0.02 -0.01 0.03 -0.04 31 6 0.07 -0.10 0.11 0.01 0.05 -0.00 0.01 0.10 -0.00 32 1 -0.00 0.02 0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.02 33 1 0.03 -0.03 -0.04 -0.00 0.01 0.01 -0.02 0.04 0.04 34 1 0.42 0.50 0.16 0.19 0.38 0.21 0.32 0.66 0.38 35 1 -0.10 -0.03 0.04 -0.01 -0.01 0.02 -0.03 0.03 0.04 36 1 0.04 -0.04 -0.05 -0.01 0.04 0.02 0.03 -0.01 -0.01 37 1 -0.00 -0.05 0.04 0.10 0.23 -0.19 -0.06 -0.12 0.02 38 1 0.07 -0.04 0.08 -0.17 0.21 0.13 -0.01 -0.09 -0.00 39 1 0.07 -0.04 0.08 -0.03 0.11 0.27 -0.02 -0.08 -0.02 40 1 0.02 -0.06 0.02 0.27 0.12 -0.02 -0.08 -0.11 -0.00 41 1 0.09 0.05 -0.20 -0.04 -0.06 0.00 -0.08 -0.13 0.00 42 1 -0.21 0.18 -0.01 -0.01 -0.10 -0.03 -0.04 -0.23 -0.07 43 1 -0.05 -0.08 0.30 -0.02 -0.04 -0.07 -0.06 -0.09 -0.14 44 1 -0.02 0.06 0.04 -0.00 -0.04 -0.01 0.00 -0.10 -0.02 45 1 -0.05 0.13 0.10 0.01 -0.05 -0.03 0.04 -0.13 -0.09 46 1 0.02 0.06 0.07 0.01 0.01 -0.00 0.03 0.10 0.09 47 1 0.02 -0.06 -0.03 0.00 -0.01 -0.03 0.03 -0.01 -0.02 48 1 0.03 -0.00 0.01 0.01 0.04 0.01 0.05 0.03 0.03 40 41 42 A A A Frequencies -- 574.2455 586.2375 591.4232 Red. masses -- 3.9181 2.8773 3.6195 Frc consts -- 0.7612 0.5826 0.7459 IR Inten -- 24.6126 76.3612 18.2468 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.01 -0.05 0.02 0.01 -0.06 0.04 -0.02 2 9 -0.02 0.02 -0.04 0.01 -0.02 0.07 0.01 -0.03 0.02 3 9 -0.00 -0.02 0.03 -0.00 0.04 -0.02 -0.00 -0.01 -0.04 4 8 -0.03 0.03 0.02 0.01 -0.12 0.01 0.05 0.03 -0.02 5 7 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 6 7 0.00 0.02 0.02 -0.00 -0.03 -0.02 0.00 0.01 -0.00 7 7 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.00 8 7 -0.02 0.01 -0.00 0.04 0.01 -0.03 0.09 0.04 -0.03 9 7 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.01 -0.04 0.01 10 6 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 11 6 -0.00 0.01 0.02 0.00 -0.02 -0.03 0.01 0.01 0.00 12 6 0.02 -0.05 -0.06 -0.01 0.05 0.06 -0.03 0.01 0.03 13 6 -0.01 0.00 -0.09 0.05 0.01 0.08 -0.05 -0.07 0.09 14 6 -0.04 0.04 -0.08 0.06 -0.01 0.00 -0.03 -0.08 0.15 15 6 -0.00 -0.01 -0.02 -0.01 -0.02 -0.00 0.01 0.04 0.04 16 6 0.01 0.09 -0.01 0.01 -0.05 -0.03 -0.02 -0.11 0.04 17 6 0.01 0.05 0.03 0.04 0.01 -0.03 0.07 -0.00 -0.08 18 6 -0.03 -0.08 -0.01 0.03 -0.00 -0.04 0.08 0.05 -0.04 19 6 -0.01 0.26 0.13 -0.00 0.06 0.04 0.03 0.07 0.05 20 6 -0.07 -0.12 0.04 -0.03 -0.04 0.02 -0.07 -0.07 0.01 21 6 0.02 0.06 0.06 -0.01 0.01 0.02 -0.04 0.02 0.01 22 6 0.03 -0.05 -0.03 0.01 -0.00 -0.01 0.01 0.01 -0.04 23 6 -0.06 -0.19 -0.06 -0.02 -0.06 -0.02 -0.03 -0.10 -0.03 24 6 0.04 -0.06 -0.05 0.02 -0.01 -0.02 0.01 0.01 -0.02 25 6 0.03 0.07 0.04 -0.00 0.02 0.02 -0.03 0.02 0.03 26 6 0.04 -0.03 -0.04 -0.01 0.12 0.05 -0.11 -0.10 0.02 27 6 0.05 -0.03 -0.02 -0.05 0.03 0.04 -0.08 0.01 -0.00 28 6 0.01 0.03 0.01 -0.06 -0.14 -0.03 0.08 0.15 0.04 29 6 -0.05 -0.00 0.04 0.08 0.02 -0.03 0.01 -0.04 -0.08 30 6 -0.03 -0.01 0.06 0.01 0.01 -0.11 0.06 0.01 -0.02 31 6 0.03 0.00 0.04 -0.07 -0.01 -0.08 0.03 0.05 0.01 32 1 0.02 -0.00 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.00 33 1 -0.01 0.02 0.03 0.02 -0.05 -0.06 0.01 0.03 0.01 34 1 0.09 0.36 0.17 0.35 0.50 0.31 -0.10 -0.44 -0.23 35 1 -0.04 0.04 -0.09 0.07 -0.00 0.00 -0.02 -0.06 0.17 36 1 0.01 0.11 0.05 0.09 -0.05 -0.02 0.13 -0.16 -0.09 37 1 0.18 0.32 0.13 0.05 0.10 0.06 0.06 0.19 0.05 38 1 0.23 0.15 -0.00 0.09 0.07 -0.00 0.12 0.19 -0.02 39 1 0.15 0.19 -0.07 0.05 0.08 -0.03 0.08 0.19 -0.05 40 1 0.10 0.37 0.06 0.01 0.12 0.03 0.03 0.19 0.04 41 1 0.04 -0.06 -0.05 -0.03 0.12 0.13 -0.13 -0.09 -0.05 42 1 -0.11 -0.03 0.02 0.29 0.19 0.06 -0.11 -0.27 -0.18 43 1 -0.07 -0.05 0.08 0.11 0.13 -0.15 0.00 -0.10 -0.07 44 1 -0.02 -0.06 0.08 0.03 0.02 -0.12 0.00 0.02 -0.05 45 1 0.09 -0.18 -0.09 -0.12 0.21 0.10 -0.06 0.11 0.06 46 1 0.01 0.04 0.05 -0.03 -0.06 -0.03 0.03 0.04 -0.03 47 1 0.02 -0.03 -0.01 -0.04 0.04 0.07 0.03 -0.02 -0.10 48 1 0.02 -0.08 -0.05 -0.06 -0.04 -0.01 0.05 0.21 0.10 43 44 45 A A A Frequencies -- 637.4517 648.9834 658.5553 Red. masses -- 4.1791 5.9813 4.6913 Frc consts -- 1.0005 1.4843 1.1987 IR Inten -- 0.4169 1.2042 6.8980 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 -0.00 0.18 -0.04 -0.01 -0.07 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 -0.01 -0.02 -0.03 0.01 -0.04 0.01 -0.04 0.01 4 8 -0.04 -0.03 -0.01 0.10 -0.05 -0.03 -0.08 -0.05 0.00 5 7 -0.01 0.02 0.01 -0.03 0.06 0.04 -0.06 0.12 0.10 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.05 0.04 -0.11 -0.08 7 7 -0.00 0.02 0.01 -0.01 0.03 0.03 -0.05 0.06 0.06 8 7 0.04 -0.03 -0.01 -0.18 0.07 -0.02 0.04 -0.04 0.00 9 7 0.01 0.00 0.01 -0.04 0.02 -0.05 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.02 -0.02 -0.02 0.03 -0.05 -0.05 0.04 -0.11 -0.09 12 6 -0.04 0.06 0.08 -0.03 0.06 0.10 -0.01 0.09 0.06 13 6 -0.03 -0.00 0.04 0.03 -0.03 0.12 0.06 0.11 -0.04 14 6 0.08 -0.07 0.01 -0.09 0.08 -0.11 0.17 0.04 -0.05 15 6 0.01 -0.07 -0.09 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 16 6 0.11 0.30 0.12 -0.16 0.04 -0.11 0.06 -0.10 -0.05 17 6 0.04 0.06 -0.01 -0.08 -0.01 0.07 0.01 -0.02 -0.01 18 6 -0.03 -0.20 -0.09 -0.08 0.00 0.00 0.03 0.08 0.04 19 6 0.01 -0.03 -0.02 -0.06 0.04 0.01 -0.01 0.01 0.04 20 6 0.00 0.05 0.02 0.02 -0.01 -0.00 0.01 -0.01 -0.02 21 6 -0.03 0.07 0.01 0.10 -0.05 0.04 0.04 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.05 -0.03 0.10 0.01 0.00 0.04 23 6 0.04 0.06 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 24 6 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.06 0.04 -0.01 25 6 0.01 0.03 0.05 0.02 -0.01 -0.02 -0.02 0.00 -0.08 26 6 -0.05 -0.05 0.02 -0.10 -0.05 0.07 0.04 -0.03 -0.09 27 6 -0.06 -0.00 -0.01 -0.13 0.01 0.01 0.06 -0.10 -0.04 28 6 0.05 0.10 0.03 0.07 0.14 0.05 0.09 0.14 0.07 29 6 0.00 -0.03 -0.05 0.05 -0.06 -0.12 -0.10 -0.07 0.05 30 6 0.06 0.01 0.01 0.13 0.02 -0.02 -0.05 0.11 0.04 31 6 -0.00 -0.03 0.00 -0.04 -0.05 -0.03 -0.05 -0.07 -0.05 32 1 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 33 1 0.04 -0.07 -0.06 0.09 -0.15 -0.15 0.14 -0.34 -0.27 34 1 0.13 0.14 0.07 0.22 0.01 0.01 -0.09 0.10 0.06 35 1 0.07 -0.11 -0.07 0.02 0.18 -0.22 0.13 -0.01 -0.01 36 1 0.16 0.47 0.16 -0.19 0.08 0.03 0.02 -0.23 -0.05 37 1 -0.10 -0.09 0.03 0.09 -0.06 0.04 0.06 0.02 -0.04 38 1 -0.10 -0.21 -0.06 0.07 -0.04 0.10 0.02 0.08 0.05 39 1 -0.09 -0.20 -0.05 0.01 0.00 0.06 -0.02 0.10 0.01 40 1 -0.08 -0.09 0.04 0.03 -0.01 -0.02 0.01 0.04 -0.07 41 1 -0.08 -0.05 -0.03 -0.18 -0.07 -0.03 0.01 -0.18 -0.06 42 1 -0.08 -0.15 -0.11 -0.02 -0.26 -0.20 -0.19 -0.24 -0.03 43 1 0.04 -0.01 0.02 0.14 0.02 -0.05 -0.04 0.13 0.05 44 1 -0.03 0.06 0.07 0.01 0.03 -0.11 -0.06 0.07 0.18 45 1 -0.02 0.10 0.10 -0.15 0.23 0.14 0.06 -0.05 0.02 46 1 -0.05 -0.20 -0.27 0.03 0.11 0.15 -0.08 -0.16 -0.05 47 1 -0.07 0.02 -0.13 0.05 -0.06 0.07 -0.08 0.18 0.21 48 1 -0.06 0.11 -0.03 0.02 -0.20 -0.07 -0.11 -0.13 -0.04 46 47 48 A A A Frequencies -- 666.3809 681.4038 703.0047 Red. masses -- 6.9461 3.9489 3.6988 Frc consts -- 1.8173 1.0803 1.0770 IR Inten -- 1.4353 22.4878 18.7710 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 -0.00 0.00 4 8 0.01 -0.01 -0.00 0.04 0.03 0.02 0.01 0.00 0.00 5 7 -0.03 0.07 0.06 -0.11 0.16 0.15 -0.05 0.07 0.06 6 7 0.03 -0.05 -0.04 0.09 -0.06 -0.07 0.09 -0.16 -0.15 7 7 -0.02 0.03 0.03 -0.01 0.13 0.08 0.11 -0.17 -0.15 8 7 -0.05 0.04 0.05 0.01 0.01 -0.00 0.00 0.01 0.00 9 7 -0.03 0.02 0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.01 0.00 0.05 0.01 -0.02 -0.09 0.20 0.16 11 6 0.03 -0.05 -0.05 0.10 -0.12 -0.09 -0.02 0.08 0.06 12 6 -0.00 0.02 0.01 -0.07 -0.09 -0.05 -0.03 -0.02 0.01 13 6 0.03 0.02 -0.01 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.00 0.04 -0.03 -0.12 -0.05 0.06 -0.02 -0.01 0.01 15 6 -0.00 0.02 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 16 6 -0.06 -0.10 -0.06 -0.02 0.04 0.06 -0.01 0.00 0.01 17 6 -0.05 0.01 0.04 0.02 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.03 0.02 0.03 0.01 -0.04 -0.02 -0.00 -0.01 -0.01 19 6 0.13 -0.05 -0.19 -0.01 0.00 0.02 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.03 0.02 -0.00 0.00 0.00 0.00 0.00 22 6 -0.09 0.07 -0.27 0.00 -0.01 0.02 -0.00 -0.00 0.00 23 6 0.04 -0.02 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.27 -0.14 0.06 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 25 6 0.09 -0.08 0.32 -0.01 0.01 -0.02 -0.00 0.00 -0.00 26 6 0.02 0.00 -0.03 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 27 6 0.02 -0.03 -0.01 0.04 0.05 0.02 0.02 -0.00 0.00 28 6 0.02 0.03 0.02 -0.06 -0.11 -0.05 -0.00 -0.01 -0.00 29 6 -0.03 -0.02 0.02 0.03 0.06 0.03 -0.00 0.01 0.01 30 6 -0.02 0.04 0.00 -0.04 -0.05 -0.03 -0.02 0.01 -0.01 31 6 -0.02 -0.01 -0.02 0.05 0.11 0.04 0.01 0.02 -0.00 32 1 0.00 -0.00 -0.00 0.09 -0.07 -0.08 -0.29 0.58 0.50 33 1 0.09 -0.17 -0.15 0.29 -0.42 -0.37 -0.08 0.23 0.18 34 1 -0.02 -0.01 0.00 -0.04 -0.11 -0.05 -0.01 -0.03 -0.01 35 1 0.01 0.05 -0.02 -0.11 -0.02 0.07 -0.02 -0.00 0.01 36 1 -0.15 -0.10 -0.04 0.04 0.10 0.02 0.01 0.02 0.01 37 1 -0.26 0.13 0.04 0.01 -0.02 0.00 0.00 -0.00 0.00 38 1 -0.03 0.05 -0.26 -0.01 -0.03 0.02 -0.00 -0.01 0.00 39 1 0.26 -0.12 0.01 -0.04 -0.01 -0.01 -0.01 -0.01 -0.00 40 1 0.04 -0.05 0.31 -0.01 0.00 -0.02 -0.00 0.00 -0.00 41 1 0.01 -0.05 -0.01 0.09 0.14 0.06 0.02 0.01 0.01 42 1 -0.04 -0.06 0.00 0.10 0.15 0.07 0.00 0.01 0.01 43 1 -0.01 0.05 -0.00 -0.07 -0.11 -0.07 -0.02 -0.00 -0.02 44 1 -0.02 -0.01 0.01 -0.12 -0.16 -0.07 -0.03 -0.03 -0.00 45 1 -0.02 -0.02 -0.00 -0.12 -0.14 -0.08 -0.06 -0.04 -0.00 46 1 -0.00 0.04 0.08 0.06 0.13 0.03 0.01 0.03 0.01 47 1 0.01 0.02 0.09 0.06 -0.13 -0.18 0.01 -0.03 -0.03 48 1 -0.01 -0.10 -0.02 0.09 0.15 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 712.9279 724.0307 737.7558 Red. masses -- 5.3362 5.5667 4.7492 Frc consts -- 1.5980 1.7193 1.5230 IR Inten -- 11.8396 11.2066 8.6369 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 -0.00 -0.05 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 -0.04 -0.00 0.04 -0.02 0.03 0.03 3 9 -0.06 0.03 0.01 -0.12 0.05 0.04 -0.05 0.02 0.02 4 8 -0.06 0.02 -0.00 -0.09 0.04 0.00 0.02 0.04 0.02 5 7 -0.02 0.02 0.02 -0.01 0.04 0.04 -0.04 0.01 0.03 6 7 0.02 -0.02 -0.01 0.01 -0.03 -0.01 0.03 0.01 -0.01 7 7 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 0.03 0.03 -0.00 8 7 -0.07 -0.23 -0.06 0.08 0.10 0.06 0.06 -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 -0.01 0.00 0.01 0.03 0.02 -0.01 11 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.03 -0.01 0.01 12 6 0.00 -0.02 -0.05 0.06 -0.02 -0.11 -0.04 -0.14 -0.09 13 6 -0.01 0.01 -0.04 0.02 0.07 -0.09 -0.00 -0.02 -0.05 14 6 0.07 0.01 -0.03 0.11 0.08 -0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 0.02 0.03 0.01 -0.03 -0.00 0.00 16 6 0.07 0.21 0.06 0.05 -0.18 -0.10 0.05 0.01 0.05 17 6 -0.03 -0.06 -0.00 0.01 0.05 0.02 0.01 -0.00 -0.01 18 6 0.06 0.28 0.11 -0.03 -0.13 -0.01 0.02 0.00 0.03 19 6 0.02 0.01 -0.02 -0.00 -0.02 0.01 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 -0.03 -0.07 -0.00 0.01 -0.01 0.01 21 6 -0.07 -0.09 -0.03 0.02 0.07 0.01 -0.02 0.01 -0.00 22 6 0.02 0.08 -0.02 -0.03 -0.05 -0.01 -0.02 0.01 -0.01 23 6 -0.05 -0.11 -0.01 0.04 0.09 0.01 -0.00 0.01 -0.00 24 6 0.06 0.05 0.02 -0.03 -0.04 -0.02 -0.01 0.00 -0.02 25 6 -0.02 -0.10 0.00 0.03 0.07 -0.01 0.00 0.00 -0.03 26 6 -0.06 -0.05 0.03 -0.06 -0.06 0.02 0.17 0.29 0.12 27 6 -0.07 0.06 0.01 -0.10 0.08 -0.01 -0.04 -0.06 -0.04 28 6 -0.04 -0.01 -0.02 -0.05 0.00 -0.02 0.03 0.09 0.04 29 6 0.09 0.01 -0.08 0.14 0.01 -0.13 -0.00 -0.09 -0.08 30 6 0.14 -0.12 0.03 0.24 -0.18 0.06 0.11 0.02 0.03 31 6 0.04 0.02 0.07 0.04 0.00 0.11 -0.12 -0.22 -0.07 32 1 -0.01 0.04 0.02 -0.02 0.03 0.01 0.03 0.00 -0.00 33 1 0.01 -0.03 -0.02 -0.01 -0.07 -0.03 0.08 -0.01 -0.03 34 1 0.02 0.17 0.07 -0.23 -0.02 -0.04 -0.06 -0.07 -0.04 35 1 0.06 -0.03 -0.08 0.07 0.05 -0.01 -0.17 -0.01 0.09 36 1 -0.11 -0.41 -0.13 0.02 -0.02 0.01 0.02 -0.03 -0.01 37 1 -0.02 0.03 -0.03 0.01 0.05 -0.01 -0.02 0.03 -0.03 38 1 0.13 0.33 -0.00 -0.11 -0.20 -0.02 -0.02 0.01 -0.01 39 1 0.19 0.29 0.05 -0.11 -0.20 -0.03 -0.01 -0.00 -0.01 40 1 0.02 -0.02 0.01 0.01 0.06 -0.01 -0.01 0.02 -0.03 41 1 -0.04 0.12 0.00 -0.04 0.15 -0.01 -0.20 -0.37 -0.19 42 1 0.06 0.03 -0.08 0.09 0.01 -0.13 0.07 0.03 -0.03 43 1 0.11 -0.17 0.03 0.20 -0.24 0.05 0.26 0.27 0.14 44 1 -0.03 -0.03 0.05 0.00 -0.02 0.09 -0.05 -0.19 -0.18 45 1 0.05 -0.11 -0.07 0.15 -0.24 -0.17 -0.13 -0.12 -0.10 46 1 -0.03 -0.11 -0.12 -0.05 -0.05 0.09 0.07 0.17 0.11 47 1 -0.04 0.07 0.00 -0.03 0.16 0.25 0.07 -0.18 -0.14 48 1 -0.05 0.02 -0.02 -0.06 -0.23 -0.07 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 750.8256 781.9355 787.4528 Red. masses -- 2.0707 4.7225 3.6591 Frc consts -- 0.6878 1.7012 1.3368 IR Inten -- 8.5184 22.5405 19.2736 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.03 2 9 -0.01 0.00 0.00 -0.11 0.03 0.06 -0.07 0.02 0.04 3 9 -0.01 0.00 0.01 -0.07 0.01 0.05 -0.04 0.01 0.03 4 8 -0.01 0.01 0.00 0.06 -0.02 0.00 -0.01 -0.00 -0.00 5 7 0.00 0.01 0.00 0.07 0.08 0.02 0.01 0.00 -0.00 6 7 -0.00 -0.01 0.00 -0.05 -0.06 0.01 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.10 -0.06 0.01 -0.01 -0.00 0.00 8 7 0.02 0.06 0.03 0.02 -0.03 0.02 0.04 -0.03 -0.04 9 7 -0.01 -0.01 -0.00 0.04 -0.02 0.03 -0.07 0.05 -0.06 10 6 -0.00 -0.00 0.00 -0.08 -0.05 0.02 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.02 0.24 0.18 0.02 0.01 0.02 0.01 13 6 0.01 0.01 -0.01 0.05 0.05 0.01 0.00 0.00 -0.00 14 6 0.01 0.00 -0.00 -0.20 -0.01 0.02 -0.01 -0.03 0.04 15 6 0.00 0.01 0.01 -0.04 -0.08 -0.06 -0.00 -0.00 0.01 16 6 0.00 -0.06 -0.02 -0.01 0.02 0.06 0.04 0.00 0.01 17 6 -0.02 -0.08 -0.03 0.03 -0.01 0.01 -0.09 -0.10 -0.07 18 6 -0.02 -0.06 -0.02 0.04 -0.02 0.04 -0.03 0.16 -0.02 19 6 0.02 0.04 0.00 0.03 -0.02 0.03 -0.06 0.01 -0.05 20 6 0.07 0.13 0.01 0.04 -0.02 0.04 -0.12 -0.05 -0.08 21 6 -0.02 -0.06 -0.01 -0.07 0.03 0.03 0.14 -0.03 -0.08 22 6 0.03 0.07 0.00 -0.05 0.02 0.02 0.07 -0.08 -0.07 23 6 -0.07 -0.14 -0.01 -0.02 0.02 -0.02 0.09 0.06 0.05 24 6 0.03 0.07 0.01 0.01 -0.00 -0.06 -0.05 -0.04 0.11 25 6 -0.04 -0.07 -0.01 0.02 -0.00 -0.08 -0.02 0.02 0.15 26 6 0.01 0.00 -0.00 0.07 -0.06 -0.06 0.06 -0.02 -0.03 27 6 -0.00 0.00 -0.00 0.13 -0.06 -0.03 0.09 -0.04 -0.02 28 6 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.00 29 6 0.01 -0.00 -0.01 0.04 0.02 -0.07 0.02 0.01 -0.05 30 6 0.02 -0.01 0.01 0.04 0.00 -0.05 0.02 -0.00 -0.03 31 6 -0.00 -0.01 0.01 -0.00 0.02 0.00 -0.01 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.01 -0.01 -0.00 -0.14 -0.11 -0.05 -0.01 -0.00 0.00 34 1 -0.04 -0.02 -0.01 0.04 -0.03 -0.00 0.01 -0.02 -0.01 35 1 0.00 0.00 0.02 -0.21 0.00 0.08 -0.03 -0.05 0.06 36 1 0.15 0.77 0.27 0.02 -0.02 -0.00 0.12 0.64 0.23 37 1 -0.12 -0.25 -0.01 -0.08 0.07 -0.04 0.28 0.11 0.08 38 1 0.06 0.15 0.01 -0.01 0.02 0.03 -0.00 -0.02 -0.09 39 1 0.09 0.18 0.02 0.03 -0.01 -0.02 -0.05 0.03 0.05 40 1 -0.10 -0.21 -0.02 -0.06 0.04 -0.09 0.24 0.16 0.20 41 1 0.00 -0.00 -0.01 0.23 -0.01 -0.12 0.13 -0.04 -0.09 42 1 0.01 0.00 -0.01 0.10 -0.07 -0.09 0.07 -0.01 -0.05 43 1 0.02 -0.01 0.01 0.04 -0.04 -0.12 0.04 0.01 -0.05 44 1 0.01 0.00 0.01 0.25 0.22 0.10 0.00 0.03 0.04 45 1 0.03 -0.03 -0.02 0.31 0.18 0.03 0.04 0.01 0.01 46 1 -0.01 0.00 0.03 0.07 0.13 0.08 0.01 -0.00 -0.03 47 1 -0.00 0.02 0.04 0.08 -0.31 -0.25 -0.00 -0.02 -0.05 48 1 -0.00 -0.03 -0.00 0.12 -0.05 -0.05 0.01 0.09 0.04 55 56 57 A A A Frequencies -- 789.4800 793.0984 806.4400 Red. masses -- 4.9278 2.7598 3.4793 Frc consts -- 1.8096 1.0228 1.3332 IR Inten -- 23.7700 18.3085 4.8159 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.00 0.04 2 9 0.16 -0.05 -0.10 -0.00 -0.00 0.00 0.03 -0.01 -0.01 3 9 0.09 -0.02 -0.07 0.00 -0.00 -0.00 0.02 -0.01 -0.02 4 8 -0.00 0.02 0.02 0.02 -0.01 -0.00 0.09 -0.03 0.02 5 7 0.04 0.10 0.05 -0.02 -0.04 -0.02 -0.00 -0.02 -0.01 6 7 -0.02 -0.06 0.01 0.01 0.02 -0.01 -0.00 0.01 -0.01 7 7 -0.08 -0.04 0.01 0.03 0.02 -0.00 0.01 0.01 0.00 8 7 0.01 -0.02 -0.01 -0.02 -0.03 0.02 0.17 -0.06 0.03 9 7 -0.00 0.01 -0.00 0.06 -0.02 0.05 -0.02 0.01 -0.02 10 6 -0.06 -0.03 0.02 0.02 0.01 -0.01 0.01 0.00 -0.00 11 6 -0.05 -0.00 -0.03 0.02 0.00 0.01 0.01 0.00 0.00 12 6 0.26 0.02 -0.13 -0.10 -0.02 0.04 -0.05 0.01 0.07 13 6 0.02 0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.01 14 6 -0.05 -0.01 0.02 0.01 0.05 -0.07 -0.14 0.13 -0.15 15 6 -0.01 -0.04 -0.03 0.00 0.02 -0.01 -0.04 -0.02 -0.07 16 6 -0.00 0.01 0.02 0.01 0.01 -0.02 0.20 0.00 -0.03 17 6 -0.02 -0.07 -0.04 0.00 -0.14 -0.03 -0.06 0.03 0.03 18 6 0.02 0.07 0.02 0.06 0.08 0.09 -0.05 -0.00 0.04 19 6 -0.01 -0.01 -0.01 0.03 -0.05 0.03 -0.01 0.01 -0.02 20 6 -0.03 -0.05 -0.01 0.02 -0.12 0.04 -0.01 0.04 -0.02 21 6 0.02 0.01 -0.01 -0.09 0.06 0.05 0.04 -0.02 -0.05 22 6 -0.01 -0.03 -0.01 -0.10 -0.01 0.03 0.03 0.01 -0.04 23 6 0.03 0.05 0.01 0.00 0.10 -0.02 -0.00 -0.03 0.01 24 6 -0.01 -0.03 0.01 0.02 -0.05 -0.09 -0.01 0.02 0.04 25 6 0.00 0.01 0.01 0.04 0.01 -0.11 -0.01 -0.00 0.03 26 6 -0.12 0.10 0.08 -0.02 -0.03 -0.01 -0.06 -0.05 0.00 27 6 -0.22 0.10 0.04 -0.00 -0.00 0.00 -0.05 0.02 0.02 28 6 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 29 6 -0.05 -0.03 0.11 0.00 0.01 0.00 -0.00 0.01 0.03 30 6 -0.04 -0.01 0.08 -0.01 0.01 -0.01 -0.02 0.02 -0.00 31 6 -0.00 -0.02 -0.00 0.01 0.01 0.00 0.01 0.03 -0.00 32 1 -0.06 0.01 -0.00 0.02 -0.01 0.00 0.00 -0.01 0.01 33 1 -0.07 -0.15 -0.09 0.03 0.06 0.03 0.01 0.04 0.02 34 1 -0.06 0.04 0.03 0.03 -0.00 0.00 0.06 -0.18 -0.05 35 1 -0.08 -0.04 0.04 0.04 0.10 -0.05 -0.11 0.26 0.06 36 1 0.09 0.40 0.14 0.14 0.69 0.25 -0.07 -0.16 -0.01 37 1 0.08 0.13 0.01 -0.01 0.30 -0.04 0.01 -0.10 -0.02 38 1 -0.01 -0.00 -0.01 -0.02 0.02 0.05 -0.03 0.00 -0.05 39 1 0.00 0.01 0.01 0.07 -0.01 -0.02 -0.04 -0.01 0.01 40 1 0.08 0.14 0.03 0.04 0.28 -0.11 0.01 -0.12 0.04 41 1 -0.37 0.02 0.19 0.03 0.05 0.02 -0.02 0.11 0.09 42 1 -0.15 0.06 0.13 -0.01 -0.02 -0.01 -0.05 -0.07 -0.01 43 1 -0.05 0.02 0.15 -0.03 -0.03 -0.02 -0.07 -0.07 -0.03 44 1 0.24 0.01 -0.08 -0.08 -0.02 -0.01 -0.01 0.02 -0.03 45 1 0.24 0.00 -0.14 -0.12 0.01 0.05 -0.10 0.10 0.09 46 1 0.01 -0.01 -0.01 0.00 0.06 0.10 0.08 0.28 0.37 47 1 0.01 -0.08 -0.07 0.02 0.03 0.09 0.12 -0.22 0.02 48 1 0.02 -0.03 -0.02 0.01 -0.14 -0.06 0.17 -0.43 -0.20 58 59 60 A A A Frequencies -- 842.1442 863.5362 867.5672 Red. masses -- 1.4622 1.5116 1.4331 Frc consts -- 0.6110 0.6641 0.6355 IR Inten -- 40.1534 14.3628 13.3525 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.00 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.02 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 8 7 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.13 -0.11 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 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 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 17 6 -0.00 0.00 0.00 0.03 -0.02 0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.05 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 0.06 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.04 -0.11 -0.02 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.03 -0.09 -0.03 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.03 0.04 0.01 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.00 0.00 26 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -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 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 31 6 0.04 0.07 0.03 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 -0.04 0.09 0.07 33 1 -0.01 0.00 0.01 -0.01 0.02 0.02 -0.34 0.70 0.58 34 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 35 1 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 36 1 -0.01 0.00 0.00 0.10 -0.04 0.11 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 0.33 0.58 0.04 -0.01 -0.02 -0.00 38 1 -0.00 -0.00 0.00 0.28 0.57 0.02 -0.01 -0.02 -0.01 39 1 0.00 -0.00 0.00 -0.12 -0.15 -0.03 0.01 0.02 0.00 40 1 -0.00 -0.00 -0.00 -0.09 -0.18 0.01 0.01 0.02 0.00 41 1 -0.04 -0.08 -0.03 -0.00 0.01 0.00 -0.01 0.00 0.00 42 1 0.31 0.55 0.24 0.00 0.00 0.00 -0.01 -0.00 0.01 43 1 0.31 0.57 0.24 0.00 0.00 0.00 0.01 -0.01 -0.00 44 1 -0.00 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.00 0.02 45 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 46 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.00 47 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 48 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.02 0.01 61 62 63 A A A Frequencies -- 877.2937 885.5428 903.8214 Red. masses -- 2.4524 2.0152 3.9688 Frc consts -- 1.1121 0.9311 1.9102 IR Inten -- 12.4731 19.4953 11.0892 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.08 0.01 -0.02 0.05 0.01 -0.01 0.01 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.02 -0.04 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.02 0.05 4 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.12 -0.12 0.04 5 7 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.04 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 8 7 -0.04 0.01 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 9 7 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.02 11 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 12 6 -0.02 0.01 0.01 0.01 -0.00 -0.00 -0.16 0.18 0.04 13 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.06 0.05 -0.17 14 6 -0.00 0.02 -0.02 -0.00 -0.01 0.01 -0.04 -0.05 0.04 15 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.03 -0.01 0.04 16 6 -0.04 -0.00 0.02 0.03 -0.01 -0.02 -0.03 -0.01 0.02 17 6 0.12 -0.08 0.18 -0.07 0.08 -0.08 -0.00 0.02 -0.06 18 6 0.05 -0.06 0.03 -0.06 -0.05 -0.05 0.00 0.00 -0.01 19 6 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 20 6 0.03 0.03 0.01 0.05 0.12 0.00 -0.00 0.00 -0.00 21 6 0.04 0.01 -0.04 -0.03 -0.03 0.02 -0.00 -0.00 0.00 22 6 0.03 0.03 -0.07 -0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.03 0.03 0.01 0.03 0.08 0.00 0.00 -0.00 0.00 24 6 -0.11 -0.05 0.03 -0.01 -0.11 -0.03 0.00 0.00 0.00 25 6 -0.08 -0.05 0.05 -0.02 -0.09 -0.04 0.00 0.00 -0.00 26 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.07 -0.14 27 6 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.07 0.09 -0.11 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 29 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.07 0.13 30 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.07 -0.08 0.08 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 0.01 32 1 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.09 -0.12 -0.14 33 1 0.03 -0.04 -0.03 -0.01 0.01 0.01 0.02 -0.08 -0.02 34 1 -0.01 0.03 0.02 -0.00 -0.02 -0.01 -0.09 0.07 0.10 35 1 0.02 0.04 -0.03 -0.01 -0.02 0.03 -0.07 -0.07 0.09 36 1 0.25 -0.15 0.25 -0.18 -0.01 -0.17 -0.03 0.04 -0.07 37 1 -0.04 -0.20 -0.00 0.07 0.19 0.01 0.01 0.01 0.00 38 1 -0.13 -0.16 -0.11 0.13 0.20 0.08 0.02 0.02 0.01 39 1 0.16 0.56 0.02 0.35 0.56 0.08 -0.01 -0.02 -0.00 40 1 0.20 0.48 0.10 0.26 0.48 0.01 -0.00 -0.01 -0.00 41 1 -0.00 0.03 0.01 -0.00 -0.02 -0.01 -0.15 0.03 -0.04 42 1 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.07 -0.04 0.14 43 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.17 -0.05 -0.07 44 1 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.23 0.26 0.48 45 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.17 -0.17 -0.03 46 1 0.00 0.01 0.03 0.00 0.00 -0.00 0.06 0.11 -0.01 47 1 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.04 -0.17 -0.21 48 1 0.01 -0.06 -0.03 0.00 0.02 0.01 0.07 0.21 0.10 64 65 66 A A A Frequencies -- 914.0148 914.5140 937.8813 Red. masses -- 1.4034 1.3818 5.0782 Frc consts -- 0.6908 0.6809 2.6318 IR Inten -- 4.6913 22.8057 3.8626 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 0.02 -0.04 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 -0.01 -0.01 -0.00 -0.01 0.00 0.00 4 8 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 5 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 6 7 -0.01 0.02 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.01 7 7 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.17 0.03 -0.21 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.06 -0.13 -0.11 0.01 -0.01 -0.01 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.01 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.02 -0.00 13 6 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 -0.01 -0.01 14 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.06 0.01 15 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 0.07 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.07 0.00 -0.06 17 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.15 -0.09 0.35 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.09 -0.12 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 -0.04 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 -0.02 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 0.00 0.01 0.02 -0.01 27 6 0.00 0.02 -0.00 -0.07 -0.12 -0.06 -0.01 -0.00 -0.02 28 6 -0.00 -0.01 -0.00 0.03 0.06 0.02 0.00 0.00 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 -0.01 -0.00 -0.01 0.01 30 6 0.00 -0.01 0.00 0.02 0.02 0.02 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 32 1 -0.35 0.69 0.58 -0.03 0.05 0.05 0.00 0.01 -0.00 33 1 0.05 -0.11 -0.08 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 -0.04 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.02 0.02 -0.06 -0.16 -0.06 36 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.16 -0.17 0.53 37 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.15 0.15 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.15 -0.11 0.04 40 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.06 41 1 -0.04 -0.06 -0.03 0.40 0.76 0.32 0.02 0.06 0.01 42 1 -0.02 -0.02 0.00 0.11 0.21 0.10 0.01 0.04 0.03 43 1 0.02 0.01 -0.00 -0.08 -0.17 -0.07 -0.00 -0.05 -0.03 44 1 -0.01 0.02 0.04 0.01 -0.03 -0.05 -0.01 0.02 0.04 45 1 0.01 -0.01 0.00 -0.04 -0.00 -0.00 0.04 0.01 -0.00 46 1 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.07 -0.15 47 1 0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.01 0.01 0.03 0.01 -0.04 0.30 0.16 67 68 69 A A A Frequencies -- 958.5228 966.6510 983.5353 Red. masses -- 1.3824 2.4265 6.8112 Frc consts -- 0.7483 1.3359 3.8820 IR Inten -- 2.3510 15.7661 8.7288 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 0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 3 9 0.01 -0.00 -0.01 -0.06 0.01 0.05 -0.00 0.00 0.00 4 8 0.02 -0.01 0.00 -0.06 0.05 0.00 -0.01 0.00 -0.00 5 7 0.00 0.01 -0.00 0.01 -0.00 0.02 0.03 -0.08 0.11 6 7 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.15 -0.16 0.10 7 7 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.23 0.33 -0.25 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 -0.00 -0.00 0.01 -0.29 -0.03 -0.14 11 6 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.17 -0.03 0.14 12 6 -0.02 0.04 -0.03 0.08 -0.11 0.13 0.04 -0.01 0.01 13 6 -0.02 -0.02 -0.01 0.02 -0.01 0.03 0.02 0.04 0.02 14 6 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 0.03 15 6 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.02 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 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 0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 -0.01 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 0.01 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 0.01 -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 0.02 -0.01 -0.01 -0.11 -0.01 -0.01 -0.01 27 6 0.02 0.02 0.05 0.02 0.09 -0.12 0.01 0.01 0.00 28 6 -0.01 -0.00 0.01 0.02 -0.00 -0.04 0.00 -0.00 -0.00 29 6 -0.05 -0.07 -0.07 0.00 -0.10 0.11 -0.00 -0.00 0.00 30 6 0.04 0.09 0.03 0.06 0.00 0.04 0.00 0.00 0.00 31 6 -0.00 -0.02 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 32 1 0.01 0.02 -0.01 -0.02 -0.08 0.04 -0.39 -0.25 0.02 33 1 -0.01 -0.01 0.01 0.03 0.04 -0.03 -0.24 -0.37 0.30 34 1 0.02 -0.01 0.00 -0.05 0.03 -0.01 0.01 0.03 0.01 35 1 0.02 0.01 -0.01 0.02 0.02 0.02 0.00 0.03 0.05 36 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 38 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 41 1 -0.12 -0.23 -0.05 -0.07 -0.12 -0.26 -0.01 -0.03 -0.02 42 1 0.30 0.53 0.19 0.10 0.19 0.24 0.01 0.02 0.01 43 1 -0.34 -0.53 -0.19 0.05 -0.24 -0.30 -0.01 -0.03 -0.02 44 1 -0.07 0.05 0.14 0.27 -0.09 -0.43 0.08 0.02 -0.00 45 1 0.11 -0.07 -0.05 -0.36 0.29 0.20 -0.03 -0.05 -0.00 46 1 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 -0.02 -0.01 47 1 0.00 0.02 0.02 0.00 -0.02 -0.01 0.01 -0.05 -0.03 48 1 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.03 70 71 72 A A A Frequencies -- 992.7422 1004.9859 1010.6037 Red. masses -- 1.3469 2.8438 1.3492 Frc consts -- 0.7821 1.6923 0.8119 IR Inten -- 0.0777 1.4617 0.6795 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 -0.00 -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 -0.05 0.00 -0.02 0.00 -0.00 0.00 5 7 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 0.01 0.03 -0.03 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 0.00 -0.00 8 7 0.00 -0.00 -0.01 0.01 0.01 -0.03 -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 0.04 0.02 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.11 0.12 0.04 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.06 0.12 0.18 -0.00 -0.00 -0.01 15 6 0.00 0.00 0.01 -0.05 -0.15 -0.13 0.00 0.01 0.01 16 6 0.00 0.00 -0.00 -0.06 -0.03 0.07 0.00 0.00 -0.00 17 6 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 18 6 0.00 0.01 0.01 -0.02 0.03 -0.06 -0.00 -0.01 -0.00 19 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.01 -0.02 -0.00 -0.03 0.02 -0.03 0.01 0.02 0.00 21 6 0.05 0.10 0.01 0.00 0.01 0.01 0.01 0.02 -0.00 22 6 -0.06 -0.11 -0.01 -0.01 -0.01 0.05 -0.01 -0.02 -0.00 23 6 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 24 6 -0.00 -0.01 0.00 0.04 -0.01 -0.02 0.05 0.10 0.01 25 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.06 -0.11 -0.01 26 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 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 -0.01 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.04 0.01 0.01 -0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 -0.06 0.05 0.00 -0.01 0.01 0.00 35 1 -0.01 -0.01 -0.02 0.19 0.38 0.40 -0.01 -0.01 -0.01 36 1 -0.01 -0.01 0.00 0.08 -0.01 0.06 -0.01 -0.01 -0.01 37 1 -0.30 -0.58 -0.02 -0.02 -0.05 0.02 -0.04 -0.07 -0.01 38 1 0.32 0.65 0.05 0.03 0.03 0.06 0.03 0.08 0.01 39 1 0.04 0.08 0.01 0.02 -0.06 -0.01 -0.29 -0.58 -0.06 40 1 -0.04 -0.08 -0.01 0.03 0.04 0.00 0.31 0.65 0.06 41 1 0.00 0.00 0.00 -0.05 -0.09 -0.01 0.00 0.00 0.01 42 1 -0.00 -0.00 0.00 0.02 0.03 -0.00 -0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 -0.03 -0.02 0.02 -0.00 -0.00 0.01 44 1 0.00 0.00 0.00 -0.13 -0.13 -0.01 0.01 0.01 -0.00 45 1 0.00 0.00 0.00 -0.01 -0.17 -0.08 -0.01 0.01 0.01 46 1 -0.00 -0.01 -0.01 0.06 0.08 0.09 -0.00 0.00 -0.00 47 1 -0.01 0.01 0.00 0.11 -0.40 -0.20 -0.00 0.01 0.00 48 1 -0.01 0.02 0.01 0.16 -0.29 -0.18 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1034.5502 1045.7673 1047.7231 Red. masses -- 2.6558 2.0879 2.7704 Frc consts -- 1.6748 1.3453 1.7918 IR Inten -- 8.3287 5.9389 6.0991 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 -0.03 0.01 0.05 -0.04 0.00 0.03 -0.02 0.00 5 7 -0.00 -0.05 0.03 -0.02 -0.01 -0.01 -0.00 -0.01 0.00 6 7 -0.06 0.08 -0.13 0.01 0.02 -0.01 -0.01 0.02 -0.02 7 7 0.02 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.06 -0.01 -0.01 -0.00 -0.01 0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.02 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 11 6 0.00 -0.04 0.04 0.00 -0.02 0.03 0.00 -0.01 0.01 12 6 0.03 -0.04 0.09 -0.02 -0.03 -0.07 0.00 -0.01 -0.01 13 6 0.10 0.15 -0.10 0.01 0.14 0.10 -0.01 0.04 0.01 14 6 -0.05 -0.00 -0.02 -0.11 0.06 0.02 -0.04 0.01 -0.02 15 6 -0.01 -0.03 0.06 0.09 -0.02 -0.04 0.03 0.01 -0.01 16 6 0.01 -0.01 -0.03 -0.04 -0.01 0.06 -0.01 -0.00 0.03 17 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.03 -0.00 -0.02 18 6 0.00 -0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.02 0.01 -0.02 21 6 -0.01 0.00 0.01 -0.02 0.01 0.02 0.13 -0.05 -0.13 22 6 0.01 -0.00 -0.03 0.02 -0.01 -0.04 -0.09 0.03 0.17 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.02 -0.03 24 6 -0.02 0.01 0.01 -0.03 0.01 0.03 0.13 -0.05 -0.13 25 6 0.01 0.00 -0.01 0.02 -0.01 -0.03 -0.09 0.03 0.16 26 6 -0.04 -0.01 -0.05 -0.01 -0.04 0.01 -0.01 -0.00 -0.01 27 6 0.02 -0.04 0.12 0.00 0.03 -0.04 0.00 0.00 0.00 28 6 -0.02 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.02 0.06 -0.12 0.00 -0.03 0.05 -0.00 0.00 -0.00 30 6 0.01 -0.02 0.04 -0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.05 -0.14 0.13 0.01 0.00 0.01 -0.01 -0.02 0.02 33 1 -0.00 -0.05 0.05 0.00 -0.02 0.04 -0.01 -0.02 0.02 34 1 -0.20 0.11 0.05 0.12 -0.08 -0.01 0.03 -0.02 0.00 35 1 -0.20 -0.22 -0.07 -0.33 -0.30 -0.19 -0.13 -0.13 -0.07 36 1 -0.04 0.02 -0.02 -0.08 0.03 -0.03 0.06 -0.01 -0.00 37 1 0.00 0.01 0.02 -0.00 0.01 0.07 0.02 0.01 -0.44 38 1 0.02 -0.01 -0.03 0.06 -0.03 -0.03 -0.36 0.18 0.13 39 1 -0.01 0.02 0.03 -0.02 -0.01 0.08 0.05 0.04 -0.42 40 1 0.01 -0.03 -0.01 0.08 -0.02 -0.02 -0.38 0.15 0.12 41 1 -0.18 -0.17 0.31 0.03 -0.03 -0.17 -0.01 -0.02 0.00 42 1 -0.07 0.12 -0.11 0.04 -0.02 0.05 -0.01 0.01 0.00 43 1 -0.17 -0.08 0.30 0.05 0.00 -0.13 -0.00 -0.01 0.00 44 1 0.17 0.03 -0.19 -0.12 -0.14 -0.01 0.01 -0.00 -0.02 45 1 -0.29 -0.00 0.06 0.05 -0.14 -0.10 -0.02 -0.02 -0.01 46 1 0.02 -0.05 -0.17 -0.13 -0.39 -0.20 -0.05 -0.11 -0.04 47 1 -0.04 -0.05 -0.19 -0.14 0.36 0.23 -0.04 0.15 0.11 48 1 -0.02 0.30 0.16 -0.24 -0.11 -0.07 -0.08 -0.05 -0.03 76 77 78 A A A Frequencies -- 1062.4666 1081.5843 1104.9852 Red. masses -- 3.4440 2.1706 2.2650 Frc consts -- 2.2906 1.4961 1.6294 IR Inten -- 58.4452 29.6343 42.1430 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 -0.01 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 -0.00 -0.01 -0.00 -0.06 0.02 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.01 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.10 -0.15 0.24 -0.00 0.02 -0.03 -0.00 0.00 -0.01 7 7 -0.03 0.01 -0.04 0.01 -0.00 0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.13 -0.01 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 -0.04 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 0.00 0.16 -0.17 -0.00 -0.04 0.05 0.00 -0.01 0.01 12 6 -0.06 -0.08 0.05 -0.01 0.02 -0.05 0.00 -0.01 -0.02 13 6 0.09 0.13 0.01 0.09 0.03 0.07 0.02 0.09 0.04 14 6 -0.03 0.02 -0.01 -0.00 0.01 -0.05 -0.02 -0.06 -0.03 15 6 -0.01 -0.04 0.04 -0.05 -0.06 0.09 -0.02 0.03 0.02 16 6 0.01 -0.00 -0.03 0.05 0.01 -0.11 0.12 0.01 -0.07 17 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.07 0.01 -0.06 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 0.05 -0.07 21 6 0.01 -0.01 -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 0.04 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 -0.01 -0.02 0.01 -0.01 0.05 -0.03 0.00 25 6 -0.01 0.00 0.01 -0.02 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.03 -0.03 -0.04 0.02 -0.07 0.08 -0.00 -0.04 0.03 27 6 0.01 0.00 0.03 -0.04 0.05 -0.04 -0.01 0.02 -0.01 28 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.05 0.01 -0.01 0.02 30 6 0.01 -0.01 0.02 -0.04 0.05 -0.05 -0.02 0.02 -0.02 31 6 -0.00 0.01 0.00 0.03 -0.02 0.00 0.01 -0.01 0.01 32 1 0.08 0.27 -0.27 -0.00 -0.02 0.03 -0.00 -0.01 0.01 33 1 0.22 0.34 -0.28 -0.05 -0.08 0.07 -0.00 -0.01 0.01 34 1 -0.08 0.04 0.01 0.04 -0.02 -0.02 0.03 -0.05 -0.02 35 1 -0.12 -0.12 -0.05 0.06 0.05 -0.14 -0.19 -0.22 0.19 36 1 -0.04 0.02 -0.02 -0.20 0.08 -0.08 0.68 -0.25 0.24 37 1 0.00 0.01 -0.05 -0.00 0.02 -0.12 0.03 -0.06 0.23 38 1 -0.04 0.02 -0.01 -0.07 0.03 -0.03 0.04 -0.02 0.05 39 1 -0.01 0.01 -0.03 -0.04 0.03 -0.07 0.09 -0.06 0.12 40 1 -0.05 0.01 0.01 -0.10 0.05 0.02 0.09 -0.04 -0.04 41 1 -0.09 -0.09 0.09 0.08 0.04 -0.28 0.05 0.00 -0.15 42 1 -0.03 0.05 -0.02 0.25 -0.15 0.04 0.12 -0.07 0.01 43 1 -0.04 -0.03 0.07 0.00 0.05 -0.14 -0.01 0.02 -0.04 44 1 -0.12 -0.26 -0.20 -0.12 -0.09 0.03 -0.03 -0.07 -0.03 45 1 -0.24 -0.01 0.05 0.14 -0.07 -0.07 -0.00 -0.05 -0.04 46 1 0.03 -0.03 -0.14 0.10 0.09 -0.17 0.01 0.11 0.10 47 1 -0.03 -0.08 -0.18 0.00 -0.25 -0.37 0.02 -0.02 0.01 48 1 -0.00 0.22 0.11 0.08 0.45 0.24 0.04 0.00 0.01 79 80 81 A A A Frequencies -- 1129.1792 1138.2964 1156.7541 Red. masses -- 1.7081 2.2461 1.8284 Frc consts -- 1.2832 1.7147 1.4415 IR Inten -- 16.3109 13.4450 12.9270 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 -0.00 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 0.00 4 8 -0.01 0.01 -0.01 0.02 0.01 0.01 -0.05 0.02 -0.01 5 7 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 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 0.00 0.00 -0.02 0.07 0.07 -0.02 0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 11 6 -0.00 0.02 -0.03 0.00 0.01 -0.01 -0.00 -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 0.06 -0.01 -0.09 -0.08 -0.11 -0.05 0.11 -0.01 0.02 14 6 -0.01 -0.03 -0.01 -0.03 0.22 0.01 -0.01 -0.06 -0.07 15 6 0.01 0.04 -0.01 0.06 -0.13 0.03 -0.02 0.04 0.02 16 6 -0.06 -0.01 0.09 -0.00 -0.05 0.01 -0.08 -0.01 0.10 17 6 -0.01 0.00 -0.01 0.02 0.01 -0.05 -0.01 0.01 -0.03 18 6 0.00 0.00 -0.02 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.01 0.01 -0.01 -0.04 0.03 -0.02 -0.04 0.02 0.02 21 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.05 -0.03 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.02 -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 -0.00 0.00 0.00 -0.03 -0.02 0.02 -0.06 26 6 0.03 -0.03 0.03 0.01 0.02 0.00 -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 0.00 -0.00 -0.00 29 6 0.06 -0.03 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 30 6 -0.07 0.04 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 31 6 0.05 -0.03 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.01 32 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.02 33 1 0.04 0.05 -0.04 0.02 0.03 -0.03 -0.06 -0.07 0.05 34 1 -0.16 0.10 0.02 0.05 -0.01 0.00 -0.05 0.03 -0.01 35 1 0.02 -0.01 -0.09 0.09 0.28 -0.25 0.13 0.04 -0.34 36 1 0.00 -0.00 -0.00 0.34 -0.10 0.11 0.13 -0.06 0.03 37 1 0.00 -0.00 0.02 0.06 -0.04 0.15 0.17 -0.09 0.33 38 1 0.02 -0.01 0.01 -0.07 0.04 -0.01 -0.33 0.17 -0.10 39 1 0.01 -0.00 0.00 0.08 -0.05 0.12 0.18 -0.12 0.36 40 1 0.03 -0.02 -0.00 -0.02 0.02 -0.04 -0.31 0.17 -0.11 41 1 -0.02 0.07 -0.12 -0.00 0.04 0.03 -0.05 -0.03 0.09 42 1 0.68 -0.36 -0.04 0.04 -0.03 -0.00 -0.20 0.11 0.01 43 1 -0.29 0.01 0.36 -0.03 -0.00 0.05 0.09 0.00 -0.13 44 1 0.06 0.07 -0.01 0.09 0.13 0.06 -0.12 -0.13 -0.03 45 1 -0.12 -0.04 0.02 -0.04 0.03 0.02 0.11 0.08 0.03 46 1 -0.03 -0.00 0.06 0.02 -0.31 -0.43 0.00 0.09 0.06 47 1 0.01 0.07 0.10 -0.11 0.03 -0.24 0.03 -0.03 0.00 48 1 -0.03 -0.11 -0.06 -0.12 0.32 0.16 0.02 -0.00 0.01 82 83 84 A A A Frequencies -- 1160.3779 1174.1407 1189.9648 Red. masses -- 1.7097 1.6156 1.8219 Frc consts -- 1.3563 1.3123 1.5200 IR Inten -- 2.4644 29.6699 22.4039 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 -0.03 0.01 0.02 0.00 -0.00 -0.00 4 8 -0.04 0.02 -0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 5 7 -0.00 0.01 -0.02 -0.03 0.03 -0.05 -0.05 -0.03 0.01 6 7 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.03 -0.01 -0.01 7 7 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.08 8 7 0.04 -0.03 0.06 -0.02 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 0.01 0.00 -0.00 0.02 0.01 -0.00 -0.10 0.07 -0.14 11 6 -0.00 -0.01 0.02 -0.00 -0.04 0.05 0.08 -0.05 0.10 12 6 -0.01 0.02 0.00 0.00 0.01 -0.03 0.04 0.02 -0.00 13 6 0.08 -0.02 0.01 0.01 -0.03 0.09 0.01 -0.01 -0.00 14 6 -0.02 -0.01 -0.08 -0.02 0.00 0.00 -0.00 -0.01 -0.00 15 6 -0.01 0.02 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 -0.06 -0.02 0.09 0.03 0.01 -0.03 0.00 0.00 -0.00 17 6 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 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 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.06 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.02 -0.02 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.02 -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 0.00 0.01 0.04 -0.13 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.02 0.02 0.00 -0.03 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.04 -0.01 -0.03 -0.00 0.00 0.00 29 6 -0.02 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 0.06 0.00 -0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.00 32 1 0.01 0.02 -0.01 0.04 0.07 -0.05 0.06 0.45 -0.50 33 1 -0.05 -0.06 0.04 -0.13 -0.15 0.10 0.58 0.34 -0.08 34 1 -0.02 0.03 -0.01 0.18 -0.10 -0.03 -0.00 0.00 -0.00 35 1 0.12 0.07 -0.35 -0.01 0.00 0.01 -0.00 -0.00 -0.00 36 1 0.15 -0.04 0.05 0.03 -0.01 0.01 0.01 -0.00 0.00 37 1 -0.15 0.07 -0.24 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 38 1 0.35 -0.18 0.13 0.01 -0.01 0.00 -0.00 -0.00 -0.00 39 1 -0.13 0.10 -0.32 -0.01 0.00 -0.01 -0.00 0.00 -0.00 40 1 0.43 -0.22 0.11 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 -0.04 -0.02 0.07 -0.23 -0.04 0.37 0.01 0.00 -0.01 42 1 -0.19 0.10 0.02 0.23 -0.11 -0.04 0.01 -0.00 -0.00 43 1 0.09 0.01 -0.14 -0.27 -0.06 0.49 0.00 -0.00 -0.01 44 1 -0.09 -0.09 -0.02 -0.19 -0.26 -0.07 0.08 0.06 0.01 45 1 0.09 0.06 0.03 0.26 0.28 0.10 0.07 0.06 0.02 46 1 0.01 0.04 -0.02 -0.01 -0.03 -0.02 -0.00 -0.00 0.00 47 1 0.00 -0.03 -0.06 -0.01 0.01 0.01 -0.00 0.01 0.01 48 1 0.00 0.07 0.05 -0.01 0.01 0.01 -0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 1209.0088 1220.9876 1234.3622 Red. masses -- 2.1190 1.3084 1.8069 Frc consts -- 1.8249 1.1492 1.6221 IR Inten -- 5.7725 1.7808 72.3924 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 0.00 0.02 -0.00 0.00 0.00 -0.03 0.01 0.02 4 8 0.03 -0.04 0.01 -0.00 0.00 0.00 -0.04 0.02 -0.01 5 7 0.02 -0.03 0.06 0.00 -0.00 0.00 0.02 -0.03 0.04 6 7 -0.01 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 0.04 -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 0.03 0.00 -0.00 0.00 10 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 0.01 0.03 -0.03 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 0.03 0.01 13 6 -0.13 0.11 0.13 0.00 -0.00 -0.00 0.07 -0.04 0.01 14 6 0.08 -0.02 -0.08 -0.00 -0.00 -0.00 -0.05 -0.03 0.03 15 6 -0.07 0.01 0.03 0.00 0.00 0.00 0.03 0.01 -0.01 16 6 -0.05 -0.01 0.05 -0.00 -0.00 0.00 0.03 0.01 -0.03 17 6 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 18 6 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 20 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.01 0.02 21 6 -0.00 0.00 -0.00 0.02 -0.01 -0.05 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.00 0.00 -0.01 23 6 -0.00 0.00 0.00 -0.09 0.05 -0.08 -0.00 0.00 -0.00 24 6 0.01 -0.00 -0.00 -0.01 0.00 0.03 -0.01 0.00 -0.00 25 6 0.00 -0.00 -0.01 -0.03 0.01 0.04 0.01 -0.00 0.00 26 6 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.09 -0.05 0.01 27 6 0.02 0.00 -0.03 -0.00 0.00 0.00 -0.05 0.03 -0.02 28 6 0.03 -0.00 -0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.06 29 6 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 30 6 -0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.04 31 6 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.11 -0.05 -0.03 32 1 -0.06 -0.12 0.09 -0.00 -0.01 0.00 -0.06 -0.11 0.09 33 1 0.19 0.19 -0.10 0.01 0.01 -0.00 0.15 0.15 -0.09 34 1 0.30 -0.16 -0.02 0.01 -0.01 -0.00 0.13 -0.05 -0.03 35 1 0.20 0.04 -0.33 0.00 0.01 -0.01 -0.01 0.05 0.11 36 1 -0.00 0.00 -0.01 0.08 -0.03 0.04 0.06 -0.03 0.03 37 1 0.01 -0.00 0.03 -0.08 0.06 -0.35 0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 0.55 -0.28 0.07 -0.04 0.02 -0.01 39 1 0.01 -0.01 0.01 0.15 -0.13 0.54 -0.02 0.02 -0.05 40 1 0.03 -0.01 -0.00 -0.31 0.15 -0.00 0.01 0.00 0.01 41 1 -0.06 -0.02 0.09 -0.01 -0.00 0.01 -0.44 -0.02 0.62 42 1 0.07 -0.04 -0.00 -0.01 0.00 0.00 -0.20 0.10 0.04 43 1 -0.12 -0.03 0.23 0.00 0.00 -0.01 0.04 0.04 -0.15 44 1 0.18 0.24 0.12 0.00 0.01 0.01 0.06 0.15 0.08 45 1 -0.18 -0.34 -0.19 -0.01 -0.01 -0.00 -0.10 -0.26 -0.10 46 1 0.07 0.23 0.06 -0.00 -0.00 -0.00 -0.04 -0.09 0.00 47 1 0.04 -0.18 -0.13 0.00 0.00 0.00 -0.00 0.08 0.07 48 1 0.13 0.10 0.06 -0.00 -0.00 -0.00 -0.06 -0.04 -0.02 88 89 90 A A A Frequencies -- 1244.1766 1250.6268 1254.1516 Red. masses -- 2.8254 1.8928 1.7823 Frc consts -- 2.5769 1.7443 1.6517 IR Inten -- 7.3189 5.3894 13.0301 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 2 9 -0.02 0.01 0.01 0.03 -0.01 -0.02 0.03 -0.01 -0.02 3 9 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 4 8 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.03 0.02 -0.00 5 7 0.00 0.01 -0.01 -0.02 -0.03 0.01 -0.05 -0.04 0.01 6 7 -0.00 -0.00 0.00 0.03 0.01 0.00 0.07 0.02 0.01 7 7 0.01 -0.00 0.01 -0.03 0.01 -0.03 -0.05 0.03 -0.06 8 7 -0.01 -0.01 0.04 0.01 0.01 -0.02 -0.02 -0.00 0.02 9 7 -0.06 0.04 -0.06 -0.03 0.02 -0.03 0.01 -0.01 0.01 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.01 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.03 12 6 0.00 -0.00 0.01 0.01 0.02 -0.01 0.02 0.04 -0.01 13 6 -0.02 0.01 -0.01 0.05 -0.03 0.02 0.07 -0.05 0.02 14 6 0.00 0.01 -0.02 -0.02 -0.02 0.01 -0.03 0.00 -0.01 15 6 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.02 0.00 0.00 16 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.01 17 6 0.09 -0.04 0.05 -0.07 0.03 -0.04 0.06 -0.03 0.03 18 6 0.05 -0.01 -0.02 -0.05 0.01 0.01 0.04 -0.01 0.00 19 6 -0.03 0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 20 6 -0.08 0.04 -0.10 0.08 -0.04 0.08 -0.06 0.03 -0.06 21 6 -0.10 0.05 -0.02 -0.04 0.02 -0.01 0.01 -0.01 0.00 22 6 0.05 -0.03 0.08 0.02 -0.01 -0.02 -0.01 0.00 0.02 23 6 0.18 -0.10 0.15 0.09 -0.05 0.09 -0.03 0.02 -0.04 24 6 0.08 -0.04 0.06 -0.02 0.01 0.02 0.02 -0.01 -0.01 25 6 -0.06 0.04 -0.10 0.01 -0.00 -0.03 -0.01 0.01 0.01 26 6 0.02 -0.01 0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.02 27 6 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.01 28 6 0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 29 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.01 0.01 -0.03 30 6 -0.00 0.01 -0.02 -0.00 -0.01 0.03 -0.01 -0.01 0.03 31 6 0.04 -0.02 -0.01 -0.07 0.03 0.02 -0.08 0.03 0.03 32 1 0.02 0.05 -0.04 -0.10 -0.22 0.20 -0.18 -0.39 0.36 33 1 -0.04 -0.04 0.02 0.24 0.19 -0.09 0.43 0.32 -0.14 34 1 0.00 -0.01 -0.01 0.04 -0.01 -0.01 0.07 -0.03 -0.02 35 1 -0.04 -0.03 0.02 0.04 0.05 -0.02 -0.04 0.01 0.04 36 1 -0.46 0.20 -0.22 0.46 -0.18 0.23 -0.33 0.13 -0.17 37 1 -0.21 0.13 -0.31 -0.18 0.10 -0.41 0.08 -0.04 0.22 38 1 0.14 -0.08 0.10 -0.04 0.03 -0.03 0.04 -0.03 0.03 39 1 0.13 -0.08 0.17 -0.07 0.05 -0.15 0.06 -0.04 0.11 40 1 -0.42 0.22 -0.17 -0.31 0.16 -0.08 0.15 -0.07 0.03 41 1 -0.08 0.00 0.10 0.10 -0.01 -0.11 0.05 -0.01 -0.04 42 1 -0.06 0.02 0.02 0.10 -0.04 -0.03 0.11 -0.05 -0.03 43 1 0.01 0.01 -0.03 0.01 -0.01 0.01 0.04 -0.00 -0.05 44 1 -0.01 -0.03 -0.03 0.01 0.05 0.06 -0.02 0.01 0.05 45 1 0.01 0.03 0.02 0.02 -0.03 -0.03 0.09 0.06 0.00 46 1 0.01 0.01 -0.02 -0.02 -0.04 0.00 -0.02 -0.06 -0.03 47 1 -0.01 -0.01 -0.02 0.00 0.03 0.04 -0.01 0.04 0.02 48 1 0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.03 0.00 0.00 91 92 93 A A A Frequencies -- 1264.6923 1283.5040 1333.5297 Red. masses -- 2.2826 1.5912 4.1838 Frc consts -- 2.1511 1.5444 4.3836 IR Inten -- 25.2932 23.5491 5.6079 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 -0.01 0.00 0.01 3 9 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 4 8 0.06 -0.03 -0.00 -0.03 0.01 -0.00 -0.01 0.01 0.01 5 7 -0.09 -0.00 -0.05 0.04 -0.01 0.03 0.01 0.00 0.00 6 7 0.08 0.01 0.03 -0.02 0.00 -0.01 0.01 0.01 -0.00 7 7 -0.04 0.03 -0.05 0.00 -0.01 0.01 0.00 -0.01 0.01 8 7 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.03 0.09 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 10 6 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 11 6 -0.00 -0.05 0.07 0.00 0.02 -0.02 -0.00 0.00 -0.00 12 6 0.05 0.00 0.01 -0.02 0.02 -0.00 -0.00 0.01 0.01 13 6 -0.10 0.06 -0.06 0.08 -0.04 0.03 0.01 -0.02 -0.01 14 6 0.05 0.01 -0.00 -0.05 -0.03 0.01 0.01 0.03 -0.02 15 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 -0.01 0.00 0.01 16 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.02 -0.02 0.03 17 6 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.09 0.01 0.02 18 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.05 0.05 -0.16 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 0.02 -0.01 0.01 -0.01 0.24 -0.10 -0.20 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.15 22 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.15 0.08 -0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 -0.03 -0.14 24 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.16 25 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.04 0.04 26 6 -0.01 -0.01 0.03 -0.05 0.03 -0.01 0.02 -0.01 -0.02 27 6 -0.03 0.03 -0.02 -0.01 -0.00 0.02 -0.02 0.00 0.02 28 6 0.04 -0.03 0.02 0.04 -0.04 0.04 -0.04 0.02 0.01 29 6 -0.01 -0.01 0.05 0.03 -0.03 0.02 0.00 -0.01 0.01 30 6 0.03 0.01 -0.06 0.04 -0.01 -0.02 0.01 -0.01 0.01 31 6 0.14 -0.05 -0.08 0.02 0.04 -0.12 0.00 0.01 -0.03 32 1 -0.11 -0.27 0.26 -0.01 0.01 -0.02 -0.04 -0.04 0.02 33 1 0.31 0.18 -0.06 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 34 1 -0.29 0.15 0.05 0.03 -0.01 -0.01 0.15 -0.09 -0.03 35 1 -0.00 -0.07 -0.03 0.08 0.16 0.04 -0.10 -0.14 -0.06 36 1 0.09 -0.03 0.05 -0.04 0.01 -0.03 -0.05 -0.01 0.04 37 1 -0.01 0.00 -0.03 0.00 -0.00 0.02 0.09 -0.07 0.38 38 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.17 -0.10 0.04 39 1 -0.02 0.01 -0.03 0.01 -0.01 0.02 -0.18 0.12 -0.32 40 1 -0.02 0.00 -0.00 0.02 -0.01 0.00 -0.47 0.23 -0.01 41 1 -0.00 0.04 -0.08 0.26 0.04 -0.42 0.02 0.01 -0.04 42 1 -0.27 0.12 0.07 -0.40 0.20 0.06 -0.02 0.00 0.02 43 1 -0.12 -0.02 0.20 -0.29 -0.07 0.55 0.01 -0.01 0.02 44 1 -0.08 -0.23 -0.16 -0.00 0.06 0.05 -0.04 -0.05 -0.03 45 1 0.22 0.39 0.16 -0.06 -0.19 -0.08 -0.00 -0.03 -0.01 46 1 0.03 0.08 0.03 -0.03 -0.08 -0.01 0.01 0.02 -0.03 47 1 0.01 -0.05 -0.03 -0.01 0.07 0.04 0.01 -0.04 -0.04 48 1 0.05 0.00 -0.00 -0.07 -0.01 -0.00 0.04 -0.02 -0.00 94 95 96 A A A Frequencies -- 1336.0815 1338.5663 1343.2948 Red. masses -- 3.0647 2.5029 2.7066 Frc consts -- 3.2233 2.6422 2.8775 IR Inten -- 13.5728 14.6632 28.8660 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 0.05 -0.01 -0.03 0.02 -0.01 -0.02 -0.02 0.00 0.01 3 9 -0.09 0.03 0.05 -0.05 0.01 0.03 0.02 -0.01 -0.02 4 8 -0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 5 7 0.02 -0.00 0.01 -0.09 -0.01 -0.03 -0.09 -0.04 -0.01 6 7 0.01 0.01 -0.00 -0.06 -0.04 0.01 -0.11 -0.05 -0.00 7 7 0.01 -0.01 0.02 -0.02 0.06 -0.08 -0.03 0.08 -0.11 8 7 0.00 -0.00 -0.00 0.00 -0.01 0.01 -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 -0.03 0.01 -0.02 0.12 -0.02 0.09 0.16 -0.03 0.13 11 6 -0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 -0.02 0.03 12 6 -0.01 0.02 0.01 0.03 -0.03 -0.02 0.04 0.02 0.01 13 6 0.02 -0.06 -0.05 -0.00 0.07 0.01 0.03 -0.05 -0.01 14 6 0.07 0.10 0.03 -0.06 -0.08 -0.05 0.05 0.06 0.04 15 6 -0.05 0.00 -0.02 0.05 -0.01 0.02 -0.04 0.01 -0.02 16 6 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 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 0.00 -0.00 0.00 0.03 -0.01 -0.04 -0.01 0.00 0.02 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 22 6 0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 -0.00 23 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.01 25 6 0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 -0.00 26 6 -0.03 -0.03 0.13 -0.05 -0.00 0.06 0.07 -0.03 -0.02 27 6 0.03 -0.01 -0.01 0.04 -0.00 -0.04 -0.05 -0.00 0.07 28 6 0.21 -0.08 -0.10 0.12 -0.05 -0.03 -0.07 0.05 -0.02 29 6 0.10 -0.03 -0.07 0.02 0.01 -0.04 0.04 -0.03 0.02 30 6 -0.11 0.07 -0.02 -0.05 0.04 -0.03 0.01 -0.02 0.04 31 6 -0.10 0.02 0.08 -0.04 -0.02 0.09 -0.00 0.04 -0.10 32 1 -0.06 -0.05 0.03 0.26 0.25 -0.15 0.35 0.34 -0.20 33 1 -0.02 -0.01 0.00 0.08 0.05 -0.00 0.16 0.10 -0.04 34 1 -0.07 0.04 -0.00 -0.24 0.12 0.03 0.24 -0.12 -0.03 35 1 -0.36 -0.61 -0.23 0.29 0.52 0.23 -0.26 -0.47 -0.20 36 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.00 37 1 0.00 -0.00 0.00 0.02 -0.01 0.07 -0.00 0.00 -0.02 38 1 0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.02 0.01 -0.01 39 1 -0.00 0.00 -0.01 -0.02 0.02 -0.05 0.01 -0.00 0.01 40 1 -0.01 0.00 -0.00 -0.07 0.03 -0.00 0.02 -0.00 -0.00 41 1 0.08 -0.00 -0.07 -0.00 -0.02 0.03 0.03 0.01 -0.06 42 1 -0.29 0.18 -0.06 -0.04 0.04 -0.04 -0.08 0.03 0.04 43 1 -0.20 0.07 0.10 -0.07 0.04 -0.02 0.01 -0.03 0.05 44 1 -0.06 -0.05 -0.01 0.22 0.27 0.12 0.17 0.19 0.05 45 1 -0.03 -0.03 -0.01 0.01 0.11 0.03 0.00 -0.03 -0.01 46 1 0.01 0.12 0.03 0.00 -0.09 -0.04 -0.01 0.07 0.03 47 1 0.05 -0.15 -0.02 -0.06 0.14 0.03 0.06 -0.13 -0.02 48 1 0.14 -0.06 -0.04 -0.11 0.08 0.05 0.10 -0.08 -0.04 97 98 99 A A A Frequencies -- 1345.3907 1355.8254 1381.0280 Red. masses -- 1.6577 5.6236 2.7968 Frc consts -- 1.7679 6.0908 3.1428 IR Inten -- 4.5355 3.5300 8.0605 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 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.01 -0.02 5 7 0.00 0.00 -0.00 0.02 -0.02 0.03 0.03 -0.01 0.02 6 7 0.00 0.00 0.00 -0.06 -0.02 -0.02 -0.02 0.00 -0.01 7 7 0.00 -0.00 0.00 -0.03 0.02 -0.04 -0.02 -0.00 -0.01 8 7 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 0.03 -0.10 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 0.05 -0.01 0.04 0.00 -0.00 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 -0.01 0.04 0.00 -0.01 -0.00 -0.01 13 6 0.00 0.00 0.00 0.07 -0.08 0.01 -0.02 0.01 0.02 14 6 -0.00 -0.00 -0.01 0.02 0.05 0.06 -0.02 -0.02 0.13 15 6 0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.04 16 6 0.00 -0.00 0.00 0.02 -0.00 -0.02 0.03 0.01 -0.06 17 6 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.05 0.01 -0.05 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.01 -0.06 -0.07 0.25 19 6 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.11 21 6 -0.02 0.02 -0.09 -0.00 0.00 -0.00 0.01 -0.01 0.00 22 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.08 0.04 0.01 23 6 -0.12 0.04 0.15 -0.00 0.00 0.00 0.03 -0.01 -0.01 24 6 0.01 -0.00 -0.04 0.00 -0.00 0.01 0.06 -0.04 0.08 25 6 0.09 -0.04 0.01 -0.00 -0.00 -0.00 -0.07 0.03 -0.02 26 6 0.00 -0.00 0.00 -0.19 0.14 -0.08 0.01 0.00 0.01 27 6 -0.00 -0.00 0.00 0.09 0.04 -0.21 0.01 -0.01 0.01 28 6 -0.00 0.00 -0.00 0.05 -0.13 0.25 -0.01 0.02 -0.04 29 6 0.00 -0.00 -0.00 -0.21 0.12 -0.01 0.00 -0.01 0.01 30 6 -0.00 -0.00 0.00 0.11 0.02 -0.18 -0.00 -0.01 0.03 31 6 -0.00 0.00 -0.00 0.11 -0.15 0.20 -0.00 0.01 -0.02 32 1 -0.01 -0.01 0.00 0.11 0.11 -0.06 0.01 0.02 -0.01 33 1 -0.00 -0.00 0.00 0.10 0.08 -0.04 0.03 0.02 -0.01 34 1 0.00 -0.01 -0.00 0.25 -0.13 -0.02 -0.32 0.18 0.04 35 1 0.00 0.02 0.03 -0.19 -0.41 -0.36 0.20 0.01 -0.58 36 1 -0.06 0.02 -0.02 -0.00 0.00 -0.00 0.18 -0.05 0.00 37 1 0.17 -0.11 0.46 0.01 -0.01 0.04 0.07 -0.04 0.17 38 1 0.41 -0.21 0.04 0.04 -0.02 0.01 0.34 -0.18 0.08 39 1 -0.12 0.11 -0.46 -0.01 0.01 -0.04 -0.02 0.03 -0.19 40 1 -0.43 0.21 -0.08 -0.03 0.02 -0.00 0.02 -0.01 -0.01 41 1 0.00 -0.00 -0.00 -0.08 0.03 0.07 -0.01 -0.01 0.05 42 1 -0.00 0.00 0.00 0.16 -0.07 -0.04 0.07 -0.04 0.00 43 1 0.00 0.00 -0.00 -0.04 -0.01 0.07 0.03 -0.01 -0.03 44 1 -0.00 -0.00 -0.00 -0.04 -0.00 0.01 -0.06 -0.05 0.02 45 1 -0.00 0.00 -0.00 0.01 -0.11 -0.05 0.01 0.03 0.00 46 1 0.00 -0.01 -0.01 -0.04 0.03 0.05 -0.05 0.01 0.13 47 1 -0.00 0.01 -0.00 0.08 -0.13 0.00 0.05 -0.05 0.09 48 1 -0.00 0.00 0.00 0.07 -0.10 -0.06 0.01 -0.05 -0.05 100 101 102 A A A Frequencies -- 1385.1910 1402.7779 1406.1394 Red. masses -- 1.9955 1.9620 2.0101 Frc consts -- 2.2559 2.2747 2.3417 IR Inten -- 1.6666 8.6953 30.2679 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 -0.01 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 0.00 -0.00 -0.00 4 8 -0.02 0.00 0.00 0.01 -0.00 -0.02 -0.01 0.01 0.01 5 7 -0.14 0.02 -0.08 0.12 0.00 0.10 0.02 0.00 0.02 6 7 0.09 -0.00 0.06 -0.05 0.00 -0.03 -0.01 -0.00 -0.00 7 7 0.10 -0.00 0.06 -0.06 -0.01 -0.02 -0.01 -0.00 -0.00 8 7 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.02 -0.09 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.03 0.02 -0.05 -0.00 -0.01 0.00 0.00 -0.00 0.00 11 6 -0.08 -0.02 -0.02 0.03 0.04 -0.02 0.00 0.01 -0.00 12 6 0.00 -0.08 -0.02 -0.11 -0.13 -0.09 -0.02 -0.02 -0.01 13 6 0.06 0.01 0.00 0.04 0.02 0.02 0.02 -0.02 0.01 14 6 -0.01 0.00 0.03 -0.00 0.01 0.01 0.06 0.03 -0.14 15 6 -0.01 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.04 16 6 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.08 -0.00 0.09 17 6 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.04 18 6 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.04 -0.04 0.13 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 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.04 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 22 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 0.02 -0.01 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.04 -0.02 0.04 25 6 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.04 0.02 -0.02 26 6 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 27 6 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 28 6 -0.01 -0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.03 29 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.02 31 6 0.01 -0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 32 1 -0.08 -0.10 0.06 -0.01 -0.02 0.01 -0.00 -0.01 0.00 33 1 -0.19 -0.10 0.01 0.07 0.07 -0.03 0.02 0.02 -0.01 34 1 0.14 -0.07 -0.01 -0.19 0.10 0.02 0.20 -0.08 -0.01 35 1 -0.03 -0.11 -0.15 -0.04 -0.07 -0.08 -0.32 -0.13 0.76 36 1 0.01 -0.00 -0.00 -0.04 0.01 -0.00 0.14 -0.04 0.02 37 1 0.01 -0.00 0.02 -0.01 0.01 -0.02 0.03 -0.01 0.03 38 1 0.03 -0.02 0.01 -0.06 0.03 -0.01 0.18 -0.10 0.03 39 1 -0.00 0.00 -0.02 0.00 -0.00 0.03 -0.01 0.01 -0.11 40 1 0.00 0.00 -0.00 -0.02 0.00 0.00 0.06 -0.02 -0.01 41 1 -0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.01 -0.03 42 1 -0.05 0.02 0.01 -0.01 0.00 0.01 -0.06 0.03 0.00 43 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.03 0.00 0.03 44 1 0.47 0.64 0.31 0.05 0.26 0.34 0.04 0.08 0.03 45 1 -0.05 0.19 0.06 0.35 0.68 0.24 0.11 0.11 0.05 46 1 -0.04 -0.03 0.00 -0.03 -0.03 -0.03 0.07 0.02 -0.13 47 1 0.05 -0.07 -0.01 0.04 -0.06 -0.04 -0.06 0.05 -0.12 48 1 0.02 -0.07 -0.03 0.02 -0.06 -0.02 0.01 0.03 0.05 103 104 105 A A A Frequencies -- 1427.0556 1440.8949 1458.0575 Red. masses -- 1.2356 4.6677 1.9789 Frc consts -- 1.4826 5.7097 2.4787 IR Inten -- 8.6260 16.3261 19.0337 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 0.00 -0.01 4 8 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.02 -0.01 0.05 5 7 0.00 -0.00 0.01 -0.01 0.09 -0.11 0.04 0.02 0.01 6 7 -0.01 -0.01 0.00 0.16 0.13 -0.05 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.21 -0.03 -0.08 -0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -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 0.01 0.01 -0.01 -0.18 -0.20 0.13 0.02 0.03 -0.02 11 6 -0.01 0.00 -0.01 0.28 0.04 0.13 -0.02 -0.02 0.00 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 -0.03 -0.04 0.08 -0.11 14 6 0.01 0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.04 0.05 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.02 0.01 0.00 -0.01 16 6 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 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 -0.01 -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 -0.01 0.00 0.01 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 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 0.01 -0.01 0.01 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.08 -0.02 -0.05 27 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.08 0.04 0.03 28 6 -0.01 -0.00 0.01 0.00 -0.01 0.03 0.02 -0.05 0.09 29 6 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.07 -0.01 -0.06 30 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.03 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.07 32 1 -0.00 -0.01 0.01 -0.01 0.22 -0.28 -0.01 -0.05 0.06 33 1 0.01 0.02 -0.02 -0.17 -0.36 0.33 0.07 0.06 -0.03 34 1 -0.02 0.00 -0.00 0.22 -0.12 -0.02 0.62 -0.34 -0.06 35 1 -0.05 -0.06 -0.00 0.03 0.01 -0.06 0.21 0.19 -0.18 36 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 38 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.01 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.06 40 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.00 0.02 -0.05 0.05 0.06 -0.22 42 1 -0.01 0.00 0.00 -0.08 0.05 -0.01 -0.21 0.14 -0.05 43 1 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.05 -0.12 44 1 0.02 0.05 0.04 0.11 0.18 0.18 -0.03 -0.11 -0.19 45 1 0.03 0.05 0.02 -0.32 -0.04 -0.01 0.18 0.14 0.10 46 1 0.21 0.37 0.41 0.01 0.04 0.10 -0.03 -0.02 0.09 47 1 -0.21 0.34 0.40 -0.02 0.05 0.08 0.01 0.01 -0.00 48 1 0.01 0.53 0.12 -0.02 0.09 0.01 -0.09 0.02 -0.01 106 107 108 A A A Frequencies -- 1469.3897 1489.4220 1507.7392 Red. masses -- 3.0993 1.8180 1.5680 Frc consts -- 3.9426 2.3762 2.1001 IR Inten -- 15.4004 48.4030 31.6837 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 0.01 3 9 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 -0.00 0.01 4 8 -0.00 -0.00 0.01 0.02 0.00 -0.02 -0.02 0.00 0.03 5 7 0.01 0.00 -0.00 -0.04 -0.06 0.03 -0.00 -0.02 0.01 6 7 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.03 0.00 0.01 0.01 -0.00 0.00 8 7 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.01 0.01 -0.02 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 0.00 0.01 0.01 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.00 0.01 -0.01 12 6 -0.00 -0.00 0.00 0.09 0.03 -0.05 0.06 -0.00 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.02 0.07 0.02 0.03 -0.10 14 6 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 15 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 16 6 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 17 6 -0.04 0.02 -0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.00 18 6 0.01 -0.03 0.12 0.00 0.00 -0.01 -0.01 -0.00 0.01 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.06 -0.01 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.14 0.08 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.09 -0.06 0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.09 -0.04 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.12 0.07 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.09 -0.06 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.02 -0.00 -0.02 0.09 -0.01 -0.10 -0.06 -0.00 0.09 27 6 -0.02 0.01 0.00 -0.06 0.03 0.00 0.05 -0.03 0.00 28 6 0.00 -0.01 0.02 -0.01 -0.04 0.10 0.01 0.03 -0.08 29 6 0.02 -0.00 -0.01 0.05 -0.01 -0.05 -0.04 0.00 0.04 30 6 -0.01 0.01 0.00 -0.04 0.02 0.01 0.04 -0.01 -0.03 31 6 -0.00 -0.01 0.02 -0.00 -0.02 0.05 -0.00 0.02 -0.04 32 1 -0.00 -0.01 0.01 0.02 0.05 -0.04 0.01 0.00 0.00 33 1 0.01 0.00 -0.00 -0.06 -0.01 -0.02 -0.00 0.01 -0.01 34 1 0.08 -0.04 -0.00 -0.27 0.13 0.02 0.40 -0.23 -0.04 35 1 0.01 0.01 0.03 -0.02 -0.02 0.02 0.05 0.03 -0.03 36 1 0.11 -0.04 0.05 -0.00 0.00 0.00 0.00 0.00 -0.01 37 1 0.05 -0.07 0.52 -0.00 0.00 -0.01 -0.00 0.00 0.01 38 1 -0.31 0.15 0.11 0.00 -0.00 -0.00 -0.01 0.00 0.00 39 1 0.04 -0.06 0.47 0.00 0.00 -0.01 -0.00 0.00 0.00 40 1 -0.33 0.16 0.08 0.00 -0.01 -0.00 -0.01 0.01 0.00 41 1 0.01 0.01 -0.04 -0.02 0.05 -0.09 0.02 -0.04 0.07 42 1 -0.05 0.03 -0.01 -0.18 0.11 -0.04 0.11 -0.08 0.04 43 1 -0.00 0.01 -0.02 -0.01 0.03 -0.06 -0.01 -0.03 0.08 44 1 0.01 -0.01 -0.04 -0.31 -0.24 0.53 -0.26 -0.21 0.42 45 1 0.03 -0.00 0.01 -0.52 0.22 -0.05 -0.39 0.35 0.04 46 1 0.00 0.00 0.01 0.02 0.02 -0.05 0.03 0.07 0.15 47 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.07 0.06 -0.19 48 1 -0.02 -0.00 -0.00 0.03 -0.03 -0.00 -0.25 -0.04 -0.01 109 110 111 A A A Frequencies -- 1510.9285 1517.1145 1518.7864 Red. masses -- 1.0646 1.3969 1.9871 Frc consts -- 1.4320 1.8943 2.7007 IR Inten -- 6.1896 0.4896 51.6242 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 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 5 7 0.01 0.00 -0.00 -0.06 -0.08 0.06 0.10 0.14 -0.10 6 7 -0.01 -0.00 0.00 0.04 0.04 -0.03 -0.06 -0.06 0.04 7 7 -0.00 -0.00 0.00 0.03 0.00 0.01 -0.05 -0.01 -0.02 8 7 0.01 -0.00 0.00 0.01 -0.01 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 0.01 0.01 -0.00 -0.03 -0.04 0.03 0.05 0.06 -0.05 11 6 -0.00 -0.00 0.00 0.01 0.05 -0.05 -0.01 -0.08 0.08 12 6 0.01 -0.00 -0.00 0.00 0.03 -0.01 -0.02 -0.04 0.01 13 6 -0.00 0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.02 0.04 14 6 -0.01 0.00 -0.02 0.02 0.01 -0.02 0.02 0.02 -0.01 15 6 -0.02 0.02 -0.03 0.04 0.02 -0.02 0.03 0.01 -0.02 16 6 -0.02 0.00 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 -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 -0.01 0.00 -0.00 26 6 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.02 -0.00 -0.02 27 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 28 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 29 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 32 1 -0.00 -0.01 0.01 0.02 0.09 -0.10 -0.04 -0.15 0.15 33 1 0.01 0.01 -0.00 -0.10 -0.03 -0.03 0.16 0.05 0.04 34 1 0.10 -0.04 -0.00 -0.03 0.02 0.00 -0.17 0.08 0.01 35 1 -0.00 0.06 0.09 -0.03 -0.04 0.05 -0.06 -0.08 0.05 36 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 37 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 38 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 39 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 40 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 41 1 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 42 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.00 43 1 -0.01 -0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 44 1 -0.06 -0.06 0.10 0.02 -0.01 -0.16 0.02 0.07 0.17 45 1 -0.11 0.08 0.01 0.27 0.02 0.02 -0.36 -0.14 -0.06 46 1 -0.27 -0.38 -0.04 -0.25 -0.23 0.52 -0.18 -0.16 0.44 47 1 0.33 -0.33 0.50 0.18 -0.26 -0.20 0.12 -0.19 -0.24 48 1 0.37 0.34 0.08 -0.51 0.22 0.05 -0.47 0.14 0.03 112 113 114 A A A Frequencies -- 1544.4428 1560.7261 1586.5983 Red. masses -- 3.3734 3.6361 5.6731 Frc consts -- 4.7409 5.2184 8.4141 IR Inten -- 6.6197 199.7352 47.2186 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 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 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 0.00 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 0.05 -0.03 0.06 0.00 -0.00 -0.00 -0.21 0.11 -0.18 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 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 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.08 15 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 16 6 -0.08 0.06 -0.13 -0.01 0.00 0.00 0.26 -0.18 0.32 17 6 -0.19 0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.22 -0.06 -0.00 -0.00 -0.00 0.00 -0.05 0.04 -0.07 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.03 -0.03 0.05 -0.00 0.00 -0.00 0.12 -0.07 0.08 21 6 0.00 0.01 -0.11 0.00 -0.00 0.00 0.01 0.00 -0.06 22 6 -0.09 0.04 0.01 0.00 -0.00 -0.00 -0.08 0.04 -0.01 23 6 0.07 -0.04 0.11 -0.00 0.00 -0.00 0.06 -0.04 0.13 24 6 0.03 -0.01 -0.11 -0.00 0.00 0.00 -0.01 0.02 -0.16 25 6 -0.15 0.07 -0.00 0.00 -0.00 -0.00 -0.10 0.05 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 0.17 -0.06 -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 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 33 1 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 34 1 0.08 -0.04 0.00 0.06 -0.03 0.00 -0.09 0.05 -0.00 35 1 -0.00 -0.01 0.07 -0.06 -0.06 0.05 0.05 0.05 -0.26 36 1 0.13 -0.10 0.20 0.00 -0.00 -0.00 -0.10 0.03 -0.06 37 1 0.14 -0.10 0.29 -0.00 0.00 -0.00 0.12 -0.07 0.23 38 1 0.35 -0.18 0.09 -0.00 0.00 -0.00 0.28 -0.14 0.05 39 1 0.19 -0.12 0.31 -0.00 0.00 -0.00 0.16 -0.11 0.33 40 1 0.43 -0.22 0.09 -0.00 0.00 -0.00 0.29 -0.16 0.11 41 1 0.00 -0.00 -0.00 0.28 0.01 -0.39 0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 0.34 -0.13 -0.13 0.01 -0.00 -0.00 43 1 0.00 0.00 -0.00 0.31 0.04 -0.50 0.01 -0.00 -0.01 44 1 -0.02 -0.02 0.02 -0.01 0.03 0.11 0.03 0.03 -0.04 45 1 -0.01 0.05 0.02 -0.09 0.01 -0.01 0.02 -0.07 -0.02 46 1 0.06 0.06 -0.08 -0.00 -0.00 0.01 -0.05 -0.04 0.11 47 1 -0.05 0.06 -0.04 0.01 -0.00 0.02 0.04 -0.05 0.05 48 1 0.03 -0.10 -0.02 0.01 0.02 0.01 -0.03 0.14 0.03 115 116 117 A A A Frequencies -- 1599.9781 1608.0213 1652.3692 Red. masses -- 4.7327 6.0058 7.4573 Frc consts -- 7.1382 9.1497 11.9963 IR Inten -- 69.6127 5.1832 0.8876 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.01 -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 -0.09 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 -0.11 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.13 0.07 -0.10 -0.08 0.03 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.15 0.21 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.30 0.19 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 12 6 0.04 0.02 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 -0.02 -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 0.00 -0.00 0.00 0.12 -0.07 0.11 0.07 -0.04 0.06 17 6 0.00 -0.00 -0.00 -0.27 0.06 0.00 -0.10 0.02 0.02 18 6 -0.01 0.00 -0.00 0.38 -0.12 0.08 0.16 -0.04 -0.05 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.02 20 6 0.00 -0.00 0.00 -0.12 0.07 -0.18 -0.26 0.09 0.29 21 6 0.00 -0.00 -0.00 -0.01 -0.00 0.14 0.07 -0.01 -0.24 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 -0.16 0.08 0.01 0.20 -0.07 -0.28 24 6 -0.00 0.00 -0.00 0.06 -0.04 0.06 -0.05 -0.00 0.25 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.20 -0.09 -0.12 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 0.01 -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 -0.10 -0.39 0.39 -0.00 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.38 -0.38 0.23 -0.01 -0.01 0.00 -0.00 -0.00 0.00 34 1 0.01 -0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.01 35 1 -0.00 -0.00 -0.01 0.03 0.02 -0.12 0.02 0.01 -0.07 36 1 -0.00 0.00 -0.00 0.16 -0.12 0.28 -0.02 -0.04 0.08 37 1 0.00 -0.00 0.01 -0.21 0.10 -0.36 0.22 -0.12 0.17 38 1 0.01 -0.00 0.00 -0.31 0.17 -0.12 0.21 -0.13 0.19 39 1 0.00 -0.00 0.01 -0.04 0.04 -0.25 -0.22 0.13 -0.22 40 1 0.01 -0.00 0.00 -0.12 0.07 -0.05 -0.21 0.12 -0.21 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 0.09 0.06 -0.05 0.01 0.01 -0.01 0.00 0.00 -0.01 45 1 0.10 0.00 0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.00 -0.00 0.02 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 48 1 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1688.0176 1705.3388 1712.5522 Red. masses -- 7.7786 6.0586 7.7640 Frc consts -- 13.0588 10.3812 13.4160 IR Inten -- 12.8040 25.0994 8.3095 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 -0.02 -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 -0.00 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 -0.00 -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 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.05 -0.03 0.04 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 0.09 -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 0.13 -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 -0.29 0.18 -0.03 0.00 -0.00 -0.00 0.08 0.05 -0.23 27 6 0.17 -0.07 -0.05 -0.00 0.00 0.00 -0.16 -0.06 0.36 28 6 -0.29 0.20 -0.09 0.00 -0.00 -0.00 0.04 0.11 -0.31 29 6 0.38 -0.22 0.01 -0.00 0.00 0.00 -0.08 -0.02 0.15 30 6 -0.17 0.09 0.01 0.00 0.00 -0.00 0.15 0.06 -0.33 31 6 0.21 -0.18 0.14 -0.00 0.00 0.00 -0.01 -0.13 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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.06 -0.03 0.01 -0.01 0.00 0.00 -0.05 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.02 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.05 0.05 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.16 -0.04 -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 0.04 0.00 -0.00 -0.00 41 1 0.03 -0.10 0.21 0.00 0.00 -0.00 0.28 -0.01 -0.34 42 1 -0.47 0.22 0.09 0.00 -0.00 0.00 0.05 -0.10 0.16 43 1 -0.11 0.12 -0.13 -0.00 -0.00 0.00 -0.24 0.01 0.30 44 1 0.01 0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 45 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.01 46 1 0.00 0.00 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 0.00 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 -- 2391.5741 3080.3603 3122.5082 Red. masses -- 12.6807 1.0352 1.0628 Frc consts -- 42.7327 5.7875 6.1051 IR Inten -- 45.5672 18.6914 6.4584 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 -0.39 0.23 -0.36 -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 0.02 -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 0.54 -0.32 0.50 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 0.00 -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 -0.00 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 0.28 -0.20 0.08 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 -0.01 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 -0.51 0.41 -0.17 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.21 0.60 46 1 0.00 -0.00 -0.00 -0.43 0.28 -0.09 -0.03 0.02 -0.01 47 1 -0.00 -0.00 -0.00 0.52 0.36 -0.11 -0.01 -0.01 0.00 48 1 -0.00 0.00 -0.00 -0.00 -0.18 0.54 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3126.5019 3166.0024 3182.7325 Red. masses -- 1.0821 1.1033 1.1035 Frc consts -- 6.2319 6.5157 6.5861 IR Inten -- 4.0161 21.5310 7.2468 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 -0.02 0.01 0.02 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 -0.06 0.04 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.06 0.04 -0.06 -0.07 0.04 -0.05 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 0.72 -0.53 0.21 -0.03 0.02 -0.01 0.10 -0.07 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 0.19 -0.15 0.06 -0.00 0.00 -0.00 -0.03 0.02 -0.01 45 1 0.03 0.09 -0.25 -0.00 -0.00 0.00 0.01 0.02 -0.05 46 1 -0.09 0.06 -0.02 -0.14 0.11 -0.04 0.68 -0.45 0.14 47 1 -0.04 -0.03 0.01 -0.59 -0.41 0.11 0.18 0.14 -0.05 48 1 0.00 0.01 -0.03 0.01 -0.19 0.63 -0.01 -0.14 0.47 127 128 129 A A A Frequencies -- 3187.4447 3223.1901 3235.9945 Red. masses -- 1.1073 1.0892 1.0901 Frc consts -- 6.6282 6.6667 6.7256 IR Inten -- 2.6716 5.6155 1.4126 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 -0.00 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 -0.07 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 -0.00 -0.03 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 -0.00 -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 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.76 -0.37 -0.35 -0.03 0.01 0.01 38 1 -0.00 0.00 0.00 -0.07 -0.00 0.39 0.00 0.00 -0.02 39 1 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.74 -0.34 -0.33 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.08 -0.00 0.47 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 0.52 -0.42 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.09 -0.22 0.68 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.04 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3243.3415 3244.4278 3252.8783 Red. masses -- 1.0898 1.0960 1.0957 Frc consts -- 6.7541 6.7972 6.8307 IR Inten -- 1.3788 3.6808 0.6795 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 -0.01 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 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 0.05 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 -0.01 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.33 0.16 0.15 0.04 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.14 -0.00 0.90 0.01 0.00 -0.08 39 1 -0.00 0.00 0.00 -0.04 0.02 0.02 -0.40 0.18 0.17 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.08 -0.14 -0.01 0.86 41 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.06 0.20 -0.54 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.59 -0.46 0.31 -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 -- 3256.9669 3278.1321 3288.7422 Red. masses -- 1.0972 1.0921 1.0974 Frc consts -- 6.8574 6.9147 6.9935 IR Inten -- 0.4283 8.1710 2.9555 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 -0.02 -0.00 -0.01 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.06 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 -0.03 -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 0.28 0.01 0.15 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.54 -0.33 0.71 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 -0.00 0.00 -0.00 0.72 -0.56 0.40 -0.00 0.00 -0.00 42 1 -0.09 -0.28 0.76 -0.00 -0.01 0.01 0.00 0.00 -0.00 43 1 0.42 -0.33 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 0.01 -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 -- 3294.7136 3301.8383 3735.4696 Red. masses -- 1.0996 1.0955 1.0664 Frc consts -- 7.0325 7.0367 8.7676 IR Inten -- 3.8858 4.4278 397.1994 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 0.03 -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 -0.08 -0.00 -0.04 -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 0.00 -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 0.83 0.04 0.45 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.18 0.11 -0.24 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 -0.07 -0.40 0.91 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 -0.50 -0.20 0.84 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.02 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 -0.00 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 ------------------- - 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 -- 7722.44539******************** X 0.08360 0.96746 -0.23883 Y -0.50954 0.24747 0.82409 Z 0.85638 0.05280 0.51365 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01122 0.00350 0.00314 Rotational constants (GHZ): 0.23370 0.07297 0.06538 Zero-point vibrational energy 953284.2 (Joules/Mol) 227.84039 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.55 36.56 40.80 47.30 53.45 (Kelvin) 70.00 90.65 96.82 113.95 123.57 156.05 203.28 222.21 232.20 252.87 274.96 294.75 322.64 332.00 372.45 400.13 417.77 427.68 437.84 464.27 496.73 557.96 572.14 589.49 596.66 598.31 630.43 676.05 684.40 700.12 776.49 789.30 817.27 823.99 826.21 843.47 850.93 917.15 933.74 947.51 958.77 980.39 1011.47 1025.74 1041.72 1061.47 1080.27 1125.03 1132.97 1135.89 1141.09 1160.29 1211.66 1242.44 1248.24 1262.23 1274.10 1300.40 1315.06 1315.78 1349.40 1379.10 1390.80 1415.09 1428.33 1445.95 1454.03 1488.49 1504.63 1507.44 1528.65 1556.16 1589.83 1624.64 1637.75 1664.31 1669.52 1689.33 1712.09 1739.49 1756.73 1775.97 1790.09 1799.37 1804.44 1819.61 1846.68 1918.65 1922.32 1925.90 1932.70 1935.72 1950.73 1986.99 1992.98 2018.28 2023.12 2053.21 2073.13 2097.82 2114.12 2142.95 2169.30 2173.89 2182.79 2185.19 2222.11 2245.54 2282.76 2302.01 2313.58 2377.39 2428.68 2453.60 2463.98 3440.94 4431.95 4492.59 4498.34 4555.17 4579.24 4586.02 4637.45 4655.87 4666.45 4668.01 4680.17 4686.05 4716.50 4731.77 4740.36 4750.61 5374.51 Zero-point correction= 0.363087 (Hartree/Particle) Thermal correction to Energy= 0.389320 Thermal correction to Enthalpy= 0.390264 Thermal correction to Gibbs Free Energy= 0.303246 Sum of electronic and zero-point Energies= -1794.612933 Sum of electronic and thermal Energies= -1794.586700 Sum of electronic and thermal Enthalpies= -1794.585756 Sum of electronic and thermal Free Energies= -1794.672774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.302 100.369 183.144 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.909 Vibrational 242.524 94.408 102.121 Vibration 1 0.593 1.986 7.303 Vibration 2 0.593 1.985 6.159 Vibration 3 0.593 1.984 5.941 Vibration 4 0.594 1.983 5.648 Vibration 5 0.594 1.982 5.406 Vibration 6 0.595 1.978 4.871 Vibration 7 0.597 1.972 4.361 Vibration 8 0.598 1.970 4.231 Vibration 9 0.600 1.963 3.911 Vibration 10 0.601 1.959 3.752 Vibration 11 0.606 1.942 3.296 Vibration 12 0.615 1.912 2.786 Vibration 13 0.620 1.898 2.617 Vibration 14 0.622 1.890 2.534 Vibration 15 0.628 1.872 2.373 Vibration 16 0.634 1.852 2.217 Vibration 17 0.640 1.833 2.089 Vibration 18 0.649 1.804 1.925 Vibration 19 0.652 1.794 1.873 Vibration 20 0.668 1.748 1.669 Vibration 21 0.679 1.714 1.545 Vibration 22 0.686 1.692 1.472 Vibration 23 0.691 1.679 1.432 Vibration 24 0.695 1.666 1.393 Vibration 25 0.708 1.630 1.296 Vibration 26 0.724 1.585 1.188 Vibration 27 0.756 1.496 1.009 Vibration 28 0.764 1.475 0.971 Vibration 29 0.774 1.449 0.928 Vibration 30 0.778 1.438 0.910 Vibration 31 0.779 1.436 0.906 Vibration 32 0.798 1.387 0.832 Vibration 33 0.827 1.317 0.738 Vibration 34 0.832 1.304 0.722 Vibration 35 0.843 1.280 0.692 Vibration 36 0.895 1.162 0.566 Vibration 37 0.904 1.143 0.547 Vibration 38 0.924 1.100 0.508 Vibration 39 0.929 1.090 0.499 Vibration 40 0.931 1.087 0.496 Vibration 41 0.943 1.061 0.474 Vibration 42 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.328505-139 -139.483458 -321.172532 Total V=0 0.334746D+28 27.524715 63.377998 Vib (Bot) 0.351844-155 -155.453649 -357.945256 Vib (Bot) 1 0.145034D+02 1.161470 2.674384 Vib (Bot) 2 0.815012D+01 0.911164 2.098033 Vib (Bot) 3 0.730140D+01 0.863406 1.988067 Vib (Bot) 4 0.629661D+01 0.799106 1.840011 Vib (Bot) 5 0.557063D+01 0.745904 1.717508 Vib (Bot) 6 0.424959D+01 0.628347 1.446823 Vib (Bot) 7 0.327644D+01 0.515403 1.186758 Vib (Bot) 8 0.306583D+01 0.486548 1.120318 Vib (Bot) 9 0.260071D+01 0.415093 0.955786 Vib (Bot) 10 0.239558D+01 0.379410 0.873623 Vib (Bot) 11 0.188899D+01 0.276230 0.636042 Vib (Bot) 12 0.143866D+01 0.157958 0.363713 Vib (Bot) 13 0.131119D+01 0.117667 0.270938 Vib (Bot) 14 0.125216D+01 0.097661 0.224872 Vib (Bot) 15 0.114447D+01 0.058605 0.134943 Vib (Bot) 16 0.104683D+01 0.019875 0.045763 Vib (Bot) 17 0.971499D+00 -0.012558 -0.028915 Vib (Bot) 18 0.880502D+00 -0.055270 -0.127263 Vib (Bot) 19 0.853278D+00 -0.068910 -0.158670 Vib (Bot) 20 0.750733D+00 -0.124514 -0.286705 Vib (Bot) 21 0.692025D+00 -0.159878 -0.368133 Vib (Bot) 22 0.658458D+00 -0.181472 -0.417854 Vib (Bot) 23 0.640764D+00 -0.193302 -0.445094 Vib (Bot) 24 0.623402D+00 -0.205232 -0.472564 Vib (Bot) 25 0.581625D+00 -0.235357 -0.541929 Vib (Bot) 26 0.536046D+00 -0.270798 -0.623535 Vib (Bot) 27 0.463668D+00 -0.333792 -0.768585 Vib (Bot) 28 0.448985D+00 -0.347768 -0.800766 Vib (Bot) 29 0.431909D+00 -0.364607 -0.839540 Vib (Bot) 30 0.425118D+00 -0.371491 -0.855389 Vib (Bot) 31 0.423579D+00 -0.373066 -0.859015 Vib (Bot) 32 0.395105D+00 -0.403288 -0.928605 Vib (Bot) 33 0.359014D+00 -0.444889 -1.024394 Vib (Bot) 34 0.352895D+00 -0.452354 -1.041583 Vib (Bot) 35 0.341745D+00 -0.466298 -1.073690 Vib (Bot) 36 0.293656D+00 -0.532161 -1.225347 Vib (Bot) 37 0.286452D+00 -0.542949 -1.250185 Vib (Bot) 38 0.271471D+00 -0.566277 -1.303902 Vib (Bot) 39 0.268015D+00 -0.571841 -1.316712 Vib (Bot) 40 0.266888D+00 -0.573671 -1.320927 Vib (Bot) 41 0.258306D+00 -0.587865 -1.353609 Vib (Bot) 42 0.254699D+00 -0.593972 -1.367672 Vib (V=0) 0.358529D+12 11.554524 26.605274 Vib (V=0) 1 0.150120D+02 1.176440 2.708852 Vib (V=0) 2 0.866545D+01 0.937791 2.159344 Vib (V=0) 3 0.781850D+01 0.893124 2.056493 Vib (V=0) 4 0.681643D+01 0.833557 1.919335 Vib (V=0) 5 0.609302D+01 0.784833 1.807144 Vib (V=0) 6 0.477890D+01 0.679328 1.564211 Vib (V=0) 7 0.381437D+01 0.581423 1.338777 Vib (V=0) 8 0.360633D+01 0.557066 1.282692 Vib (V=0) 9 0.314834D+01 0.498082 1.146876 Vib (V=0) 10 0.294720D+01 0.469409 1.080855 Vib (V=0) 11 0.245404D+01 0.389882 0.897737 Vib (V=0) 12 0.202307D+01 0.306011 0.704617 Vib (V=0) 13 0.190329D+01 0.279506 0.643585 Vib (V=0) 14 0.184830D+01 0.266772 0.614266 Vib (V=0) 15 0.174893D+01 0.242771 0.559002 Vib (V=0) 16 0.166011D+01 0.220136 0.506881 Vib (V=0) 17 0.159262D+01 0.202111 0.465378 Vib (V=0) 18 0.151256D+01 0.179714 0.413806 Vib (V=0) 19 0.148898D+01 0.172889 0.398092 Vib (V=0) 20 0.140200D+01 0.146747 0.337898 Vib (V=0) 21 0.135376D+01 0.131540 0.302883 Vib (V=0) 22 0.132678D+01 0.122799 0.282756 Vib (V=0) 23 0.131276D+01 0.118185 0.272132 Vib (V=0) 24 0.129914D+01 0.113657 0.261705 Vib (V=0) 25 0.126700D+01 0.102776 0.236651 Vib (V=0) 26 0.123304D+01 0.090977 0.209482 Vib (V=0) 27 0.118190D+01 0.072581 0.167124 Vib (V=0) 28 0.117200D+01 0.068929 0.158714 Vib (V=0) 29 0.116072D+01 0.064726 0.149037 Vib (V=0) 30 0.115630D+01 0.063069 0.145222 Vib (V=0) 31 0.115530D+01 0.062695 0.144361 Vib (V=0) 32 0.113727D+01 0.055862 0.128627 Vib (V=0) 33 0.111554D+01 0.047486 0.109340 Vib (V=0) 34 0.111199D+01 0.046102 0.106154 Vib (V=0) 35 0.110563D+01 0.043610 0.100417 Vib (V=0) 36 0.107986D+01 0.033366 0.076828 Vib (V=0) 37 0.107624D+01 0.031910 0.073475 Vib (V=0) 38 0.106894D+01 0.028955 0.066670 Vib (V=0) 39 0.106730D+01 0.028288 0.065134 Vib (V=0) 40 0.106677D+01 0.028071 0.064636 Vib (V=0) 41 0.106278D+01 0.026444 0.060889 Vib (V=0) 42 0.106113D+01 0.025770 0.059338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.259925D+08 7.414848 17.073318 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 0.000000711 0.000000210 2 9 0.000000145 0.000000800 0.000000427 3 9 -0.000000496 0.000000042 -0.000000244 4 8 0.000000023 -0.000000732 0.000000938 5 7 0.000000242 -0.000000594 0.000000496 6 7 0.000000592 -0.000000518 -0.000000084 7 7 0.000000870 -0.000000278 -0.000000009 8 7 -0.000000061 0.000000325 -0.000000617 9 7 -0.000000555 -0.000001097 -0.000001252 10 6 0.000001270 -0.000000614 0.000000190 11 6 0.000000550 0.000000066 -0.000000500 12 6 -0.000000107 -0.000000107 0.000000620 13 6 0.000000009 0.000000734 -0.000000443 14 6 -0.000000801 0.000000690 0.000000557 15 6 -0.000000837 0.000000381 0.000000474 16 6 0.000000014 0.000000215 0.000000148 17 6 0.000000218 0.000000231 0.000000263 18 6 0.000000127 -0.000000056 0.000000689 19 6 0.000000522 -0.000001272 -0.000000400 20 6 -0.000000598 0.000000058 -0.000000362 21 6 0.000000761 -0.000000561 0.000000365 22 6 0.000000128 -0.000000535 -0.000001098 23 6 -0.000000424 -0.000000791 0.000000180 24 6 0.000000602 -0.000001007 -0.000000543 25 6 -0.000000484 -0.000000379 -0.000001249 26 6 0.000000286 0.000000235 -0.000000014 27 6 -0.000000690 0.000000390 -0.000000138 28 6 -0.000000624 0.000000244 0.000000045 29 6 0.000000178 0.000000019 0.000000430 30 6 -0.000000612 0.000001160 0.000000057 31 6 0.000000067 0.000000369 0.000000585 32 1 0.000000578 -0.000000872 -0.000000414 33 1 0.000000719 0.000000042 0.000000388 34 1 0.000000039 0.000000145 -0.000000893 35 1 0.000000075 0.000000612 0.000000345 36 1 0.000000012 0.000000371 0.000000536 37 1 0.000000111 -0.000000057 0.000000021 38 1 0.000000328 -0.000000633 -0.000000001 39 1 -0.000000558 -0.000000886 -0.000000579 40 1 -0.000000429 -0.000000345 -0.000000032 41 1 -0.000000406 -0.000000126 -0.000000204 42 1 -0.000000361 0.000000557 0.000000222 43 1 0.000000201 0.000000689 0.000000670 44 1 0.000000570 0.000000303 0.000000394 45 1 0.000000549 0.000000264 -0.000000070 46 1 -0.000000609 0.000000160 -0.000000053 47 1 -0.000000477 0.000000909 0.000000120 48 1 -0.000000737 0.000000739 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000528 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 --- 0.00007 0.00014 0.00019 0.00033 0.00047 Eigenvalues --- 0.00064 0.00079 0.00131 0.00145 0.00178 Eigenvalues --- 0.00220 0.00274 0.00522 0.00686 0.00820 Eigenvalues --- 0.00885 0.00996 0.01096 0.01287 0.01433 Eigenvalues --- 0.01493 0.01504 0.01692 0.02056 0.02077 Eigenvalues --- 0.02422 0.02618 0.02666 0.03150 0.03319 Eigenvalues --- 0.03473 0.03542 0.03834 0.03873 0.04004 Eigenvalues --- 0.04588 0.04979 0.05081 0.05283 0.05374 Eigenvalues --- 0.05780 0.05984 0.06013 0.06128 0.06242 Eigenvalues --- 0.06433 0.07174 0.07231 0.07762 0.08069 Eigenvalues --- 0.08411 0.08618 0.08833 0.09413 0.09506 Eigenvalues --- 0.09655 0.10062 0.10366 0.10767 0.11228 Eigenvalues --- 0.11617 0.11843 0.12113 0.12530 0.13596 Eigenvalues --- 0.14236 0.14745 0.15987 0.16081 0.18102 Eigenvalues --- 0.18662 0.19178 0.19600 0.19743 0.19920 Eigenvalues --- 0.20694 0.21769 0.22260 0.22434 0.23682 Eigenvalues --- 0.25085 0.25961 0.26173 0.27386 0.28107 Eigenvalues --- 0.28554 0.29376 0.30073 0.30885 0.32291 Eigenvalues --- 0.35974 0.38003 0.40351 0.44932 0.45132 Eigenvalues --- 0.46099 0.50321 0.54211 0.58293 0.59122 Eigenvalues --- 0.61784 0.66030 0.67466 0.69010 0.70047 Eigenvalues --- 0.71971 0.72966 0.74078 0.78541 0.79346 Eigenvalues --- 0.80949 0.82403 0.82935 0.83878 0.87195 Eigenvalues --- 0.89346 0.91273 0.92538 0.94297 0.98486 Eigenvalues --- 1.00068 1.00383 1.01437 1.08130 1.08723 Eigenvalues --- 1.12108 1.14393 1.16839 1.18779 1.19830 Eigenvalues --- 1.27034 1.27793 1.31191 1.32115 1.32742 Eigenvalues --- 1.33714 1.39211 2.76182 Angle between quadratic step and forces= 84.68 degrees. Linear search not attempted -- first point. B after Tr= 0.000344 -0.000087 0.000096 Rot= 1.000000 0.000003 0.000003 -0.000008 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.64401 0.00000 0.00000 -0.00041 -0.00039 -5.64440 Y1 14.96404 0.00000 0.00000 -0.00093 -0.00103 14.96301 Z1 12.58126 0.00000 0.00000 -0.00036 -0.00039 12.58087 X2 -3.87728 0.00000 0.00000 0.00007 0.00005 -3.87723 Y2 20.38835 0.00000 0.00000 0.00031 0.00019 20.38854 Z2 5.36160 0.00000 0.00000 0.00030 0.00025 5.36185 X3 4.48310 -0.00000 0.00000 -0.00008 -0.00003 4.48307 Y3 18.03479 0.00000 0.00000 0.00036 0.00034 18.03514 Z3 -0.06470 -0.00000 0.00000 0.00004 0.00006 -0.06464 X4 2.03409 0.00000 0.00000 -0.00028 -0.00025 2.03384 Y4 15.87738 -0.00000 0.00000 -0.00052 -0.00052 15.87686 Z4 8.35662 0.00000 0.00000 -0.00026 -0.00024 8.35638 X5 2.12186 0.00000 0.00000 0.00034 0.00027 2.12214 Y5 21.05309 -0.00000 0.00000 -0.00063 -0.00063 21.05246 Z5 9.63712 0.00000 0.00000 0.00020 0.00019 9.63730 X6 3.98308 0.00000 0.00000 0.00039 0.00032 3.98341 Y6 20.54566 -0.00000 0.00000 -0.00109 -0.00105 20.54461 Z6 11.31091 -0.00000 0.00000 0.00000 0.00001 11.31091 X7 5.23878 0.00000 0.00000 0.00058 0.00048 5.23926 Y7 23.53932 -0.00000 0.00000 -0.00088 -0.00083 23.53849 Z7 8.52475 -0.00000 0.00000 0.00032 0.00031 8.52506 X8 -0.94589 -0.00000 0.00000 -0.00021 -0.00017 -0.94606 Y8 13.90554 0.00000 0.00000 -0.00009 -0.00012 13.90542 Z8 12.24827 -0.00000 0.00000 -0.00016 -0.00016 12.24811 X9 7.13311 -0.00000 0.00000 0.00057 0.00063 7.13374 Y9 8.11399 -0.00000 0.00000 0.00185 0.00202 8.11601 Z9 22.68951 -0.00000 0.00000 0.00030 0.00039 22.68990 X10 5.79867 0.00000 0.00000 0.00053 0.00045 5.79912 Y10 22.08373 -0.00000 0.00000 -0.00123 -0.00115 22.08257 Z10 10.56600 0.00000 0.00000 0.00008 0.00009 10.56609 X11 2.91447 0.00000 0.00000 0.00045 0.00037 2.91484 Y11 22.82697 0.00000 0.00000 -0.00051 -0.00051 22.82647 Z11 7.99042 -0.00000 0.00000 0.00038 0.00036 7.99078 X12 -0.20765 -0.00000 0.00000 0.00018 0.00014 -0.20751 Y12 19.63609 -0.00000 0.00000 -0.00037 -0.00040 19.63569 Z12 9.68910 0.00000 0.00000 0.00015 0.00013 9.68924 X13 -0.12940 0.00000 0.00000 -0.00014 -0.00013 -0.12952 Y13 17.32409 0.00000 0.00000 -0.00023 -0.00027 17.32382 Z13 7.88043 -0.00000 0.00000 -0.00005 -0.00006 7.88037 X14 -2.56686 -0.00000 0.00000 -0.00030 -0.00027 -2.56713 Y14 15.68805 0.00000 0.00000 0.00001 -0.00007 15.68798 Z14 8.23226 0.00000 0.00000 -0.00011 -0.00013 8.23213 X15 -2.54721 -0.00000 0.00000 -0.00069 -0.00060 -2.54782 Y15 13.38382 0.00000 0.00000 0.00023 0.00014 13.38396 Z15 6.46942 0.00000 0.00000 -0.00040 -0.00040 6.46902 X16 -2.80777 0.00000 0.00000 -0.00028 -0.00025 -2.80802 Y16 14.83062 0.00000 0.00000 -0.00029 -0.00035 14.83027 Z16 10.93525 0.00000 0.00000 -0.00020 -0.00021 10.93504 X17 -4.16428 0.00000 0.00000 -0.00034 -0.00032 -4.16460 Y17 13.68203 0.00000 0.00000 -0.00087 -0.00093 13.68110 Z17 15.17435 0.00000 0.00000 -0.00037 -0.00038 15.17397 X18 -1.66945 0.00000 0.00000 -0.00024 -0.00021 -1.66966 Y18 13.25727 -0.00000 0.00000 -0.00038 -0.00041 13.25686 Z18 14.66671 0.00000 0.00000 -0.00025 -0.00024 14.66647 X19 5.65233 0.00000 0.00000 0.00041 0.00046 5.65279 Y19 8.99376 -0.00000 0.00000 0.00139 0.00152 8.99527 Z19 21.33622 -0.00000 0.00000 0.00017 0.00025 21.33647 X20 0.21788 -0.00000 0.00000 -0.00012 -0.00008 0.21780 Y20 12.17914 0.00000 0.00000 -0.00004 -0.00003 12.17911 Z20 16.41057 -0.00000 0.00000 -0.00017 -0.00014 16.41043 X21 -0.18889 0.00000 0.00000 -0.00012 -0.00010 -0.18899 Y21 12.15385 -0.00000 0.00000 0.00014 0.00017 12.15401 Z21 19.02286 0.00000 0.00000 -0.00017 -0.00014 19.02272 X22 1.58215 0.00000 0.00000 0.00004 0.00007 1.58221 Y22 11.10787 -0.00000 0.00000 0.00058 0.00064 11.10852 Z22 20.64281 -0.00000 0.00000 -0.00006 -0.00002 20.64278 X23 3.81112 -0.00000 0.00000 0.00021 0.00026 3.81138 Y23 10.07892 -0.00000 0.00000 0.00085 0.00094 10.07986 Z23 19.66280 0.00000 0.00000 0.00004 0.00010 19.66290 X24 4.24631 0.00000 0.00000 0.00019 0.00025 4.24656 Y24 10.11550 -0.00000 0.00000 0.00062 0.00071 10.11621 Z24 17.05675 -0.00000 0.00000 0.00004 0.00010 17.05684 X25 2.45946 -0.00000 0.00000 0.00003 0.00008 2.45954 Y25 11.15921 -0.00000 0.00000 0.00019 0.00023 11.15944 Z25 15.45087 -0.00000 0.00000 -0.00007 -0.00002 15.45085 X26 0.07150 0.00000 0.00000 -0.00010 -0.00009 0.07141 Y26 18.25716 0.00000 0.00000 0.00002 -0.00003 18.25713 Z26 5.15897 -0.00000 0.00000 0.00004 0.00003 5.15900 X27 2.20174 -0.00000 0.00000 -0.00014 -0.00011 2.20163 Y27 17.68813 0.00000 0.00000 0.00004 0.00001 17.68813 Z27 3.71990 -0.00000 0.00000 -0.00003 -0.00002 3.71988 X28 2.41526 -0.00000 0.00000 -0.00005 -0.00002 2.41524 Y28 18.61006 0.00000 0.00000 0.00034 0.00030 18.61036 Z28 1.27803 0.00000 0.00000 0.00010 0.00010 1.27813 X29 0.56871 0.00000 0.00000 0.00009 0.00010 0.56881 Y29 20.10743 0.00000 0.00000 0.00065 0.00057 20.10801 Z29 0.18094 0.00000 0.00000 0.00029 0.00027 0.18121 X30 -1.56679 -0.00000 0.00000 0.00012 0.00012 -1.56667 Y30 20.68940 0.00000 0.00000 0.00063 0.00053 20.68993 Z30 1.59641 0.00000 0.00000 0.00035 0.00032 1.59673 X31 -1.77566 0.00000 0.00000 0.00003 0.00002 -1.77563 Y31 19.76229 0.00000 0.00000 0.00032 0.00023 19.76252 Z31 4.03297 0.00000 0.00000 0.00022 0.00019 4.03316 X32 7.59187 0.00000 0.00000 0.00062 0.00053 7.59240 Y32 22.16853 -0.00000 0.00000 -0.00160 -0.00149 22.16704 Z32 11.53803 -0.00000 0.00000 -0.00004 -0.00002 11.53800 X33 1.74679 0.00000 0.00000 0.00043 0.00035 1.74715 Y33 23.52379 0.00000 0.00000 -0.00016 -0.00018 23.52360 Z33 6.46643 0.00000 0.00000 0.00056 0.00053 6.46696 X34 1.84426 0.00000 0.00000 -0.00023 -0.00020 1.84406 Y34 15.15123 0.00000 0.00000 -0.00047 -0.00047 15.15076 Z34 10.03071 -0.00000 0.00000 -0.00023 -0.00021 10.03050 X35 -4.19942 0.00000 0.00000 -0.00019 -0.00017 -4.19959 Y35 16.87027 0.00000 0.00000 0.00026 0.00015 16.87042 Z35 7.78202 0.00000 0.00000 0.00012 0.00009 7.78211 X36 -5.19901 0.00000 0.00000 -0.00036 -0.00035 -5.19936 Y36 13.27614 0.00000 0.00000 -0.00116 -0.00123 13.27490 Z36 16.88510 0.00000 0.00000 -0.00045 -0.00047 16.88463 X37 -1.88611 0.00000 0.00000 -0.00025 -0.00025 -1.88636 Y37 12.99308 -0.00000 0.00000 -0.00002 -0.00002 12.99306 Z37 19.80925 0.00000 0.00000 -0.00026 -0.00025 19.80901 X38 1.26093 0.00000 0.00000 0.00005 0.00006 1.26099 Y38 11.09814 -0.00000 0.00000 0.00074 0.00081 11.09895 Z38 22.66607 -0.00000 0.00000 -0.00006 -0.00002 22.66605 X39 5.97936 -0.00000 0.00000 0.00030 0.00038 5.97975 Y39 9.32386 -0.00000 0.00000 0.00080 0.00090 9.32476 Z39 16.30386 -0.00000 0.00000 0.00011 0.00019 16.30405 X40 2.78599 -0.00000 0.00000 0.00002 0.00009 2.78608 Y40 11.18440 -0.00000 0.00000 0.00003 0.00007 11.18446 Z40 13.42942 -0.00000 0.00000 -0.00007 -0.00002 13.42940 X41 3.68965 -0.00000 0.00000 -0.00024 -0.00019 3.68946 Y41 16.54595 -0.00000 0.00000 -0.00019 -0.00019 16.54576 Z41 4.53209 -0.00000 0.00000 -0.00017 -0.00014 4.53195 X42 0.80691 -0.00000 0.00000 0.00016 0.00018 0.80709 Y42 20.79827 0.00000 0.00000 0.00091 0.00082 20.79909 Z42 -1.73113 0.00000 0.00000 0.00039 0.00037 -1.73076 X43 -3.07112 0.00000 0.00000 0.00023 0.00021 -3.07090 Y43 21.85230 0.00000 0.00000 0.00088 0.00075 21.85305 Z43 0.83653 0.00000 0.00000 0.00051 0.00046 0.83699 X44 -1.77824 0.00000 0.00000 0.00031 0.00026 -1.77798 Y44 20.87917 0.00000 0.00000 -0.00014 -0.00020 20.87896 Z44 9.19754 0.00000 0.00000 0.00029 0.00025 9.19779 X45 -0.44760 0.00000 0.00000 0.00015 0.00011 -0.44749 Y45 18.99815 0.00000 0.00000 -0.00050 -0.00053 18.99763 Z45 11.63456 -0.00000 0.00000 0.00011 0.00009 11.63465 X46 -0.85787 -0.00000 0.00000 -0.00079 -0.00070 -0.85856 Y46 12.25098 0.00000 0.00000 -0.00001 -0.00007 12.25092 Z46 6.81321 -0.00000 0.00000 -0.00066 -0.00064 6.81256 X47 -4.21645 -0.00000 0.00000 -0.00081 -0.00071 -4.21715 Y47 12.21100 0.00000 0.00000 0.00039 0.00028 12.21128 Z47 6.79005 0.00000 0.00000 -0.00045 -0.00045 6.78960 X48 -2.54225 -0.00000 0.00000 -0.00075 -0.00067 -2.54292 Y48 13.98652 0.00000 0.00000 0.00049 0.00039 13.98690 Z48 4.49513 -0.00000 0.00000 -0.00033 -0.00033 4.49480 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.602986D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332703D+01 0.845646D+01 0.282077D+02 x -0.318413D+01 -0.809326D+01 -0.269962D+02 y 0.763581D-01 0.194083D+00 0.647391D+00 z -0.961554D+00 -0.244403D+01 -0.815239D+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 0.270827D+03 0.401324D+02 0.446533D+02 aniso 0.198958D+03 0.294825D+02 0.328037D+02 xx 0.284612D+03 0.421751D+02 0.469261D+02 yx -0.392615D+02 -0.581795D+01 -0.647335D+01 yy 0.194897D+03 0.288807D+02 0.321341D+02 zx 0.325504D+02 0.482346D+01 0.536683D+01 zy -0.753987D+02 -0.111729D+02 -0.124316D+02 zz 0.332973D+03 0.493415D+02 0.548998D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.41940559 -15.15050237 2.10889008 9 -5.90606653 -20.43699982 2.62910491 9 1.66674413 -18.10233267 -3.85794346 8 -7.13844006 -16.09734732 -3.99749700 7 -8.25033980 -21.30182307 -4.33279207 7 -9.32221311 -20.86473178 -6.60946596 7 -6.24128084 -23.81462369 -6.93728755 7 -11.75901255 -14.16485168 -2.31550335 7 -19.51225233 -8.75296845 -13.19808002 6 -8.05762086 -22.41601220 -8.09649139 6 -6.41474468 -23.05069346 -4.57472726 6 -8.99845158 -19.84690380 -2.15088017 6 -7.28420544 -17.49566326 -1.75610423 6 -8.35426107 -15.82683177 0.43744101 6 -6.70071578 -13.48342150 0.87523402 6 -11.02549176 -15.02768931 -0.13287322 6 -15.49469669 -13.95374562 -0.08614450 6 -14.29404023 -13.56001961 -2.33685348 6 -18.63066743 -9.57608269 -11.36958697 6 -15.43514436 -12.55450989 -4.67186823 6 -18.05339482 -12.58225093 -5.03813535 6 -19.10900923 -11.60406536 -7.22529596 6 -17.54351316 -10.59102211 -9.09891566 6 -14.92281625 -10.57519306 -8.76138766 6 -13.88528304 -11.55117295 -6.56321335 6 -4.60559348 -18.36932430 -1.14042031 6 -2.62148874 -17.80379254 -2.77631727 6 -0.20698773 -18.67294245 -2.25377531 6 0.33406389 -20.11305935 -0.13509268 6 -1.62875385 -20.69088415 1.51294976 6 -4.03691007 -19.81652139 0.98737636 1 -8.46746244 -22.55365010 -10.09165594 1 -5.28229076 -23.69234836 -3.00076200 1 -8.80794553 -15.40667368 -4.31632183 1 -8.37571546 -16.97042209 2.15713660 1 -17.43835997 -13.56964816 0.40040636 1 -19.28292501 -13.41027388 -3.62182015 1 -21.13851040 -11.63529729 -7.50284237 1 -13.71417710 -9.79612301 -10.22058407 1 -11.85571963 -11.53551524 -6.29091332 1 -2.98762798 -16.70607724 -4.46126964 1 2.24472465 -20.76378535 0.20540063 1 -1.31707828 -21.81024018 3.19897380 1 -8.96137555 -21.05142575 -0.47714837 1 -10.94066901 -19.24978432 -2.49814155 1 -6.56010405 -12.38772917 -0.86691105 1 -7.51067207 -12.28999835 2.35319200 1 -4.79951188 -14.04064788 1.45491330 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332703D+01 0.845646D+01 0.282077D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.332703D+01 0.845646D+01 0.282077D+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 0.270827D+03 0.401324D+02 0.446533D+02 aniso 0.198958D+03 0.294825D+02 0.328037D+02 xx 0.312922D+03 0.463702D+02 0.515938D+02 yx -0.578264D+02 -0.856899D+01 -0.953429D+01 yy 0.190224D+03 0.281883D+02 0.313637D+02 zx 0.428402D+02 0.634826D+01 0.706340D+01 zy -0.560328D+02 -0.830321D+01 -0.923856D+01 zz 0.309336D+03 0.458388D+02 0.510026D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RwB97XD\6-31G(d,p)\C22H17F2N5O 1S1\JACOL\09-Mar-2024\0\\# p wB97XD/6-31g(d,p) nosymm freq int=ultrafi ne\\gaussian input\\0,1\S,-2.986681,7.91863,6.657718\F,-2.051766,10.78 9049,2.837238\F,2.372357,9.543602,-0.034237\O,1.076394,8.401949,4.4221 33\N,1.122841,11.140815,5.099742\N,2.107756,10.872295,5.985475\N,2.772 242,12.456473,4.511103\N,-0.500541,7.358497,6.481505\N,3.77468,4.29373 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