Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_IR_opt_IR.com Output=Isavuconazole_GALJUC_2113413_APF_opt_IR_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-101300.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= 101302. 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 10-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- # apf/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=PFD -------------------------------------------------------------------- 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=-43,75=-5,124=11,140=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 -2.99926 7.95979 6.67592 F -2.06316 10.7655 2.81309 F 2.42758 9.54248 0.01887 O 1.04663 8.39836 4.45574 N 1.09016 11.11515 5.11732 N 2.0531 10.81256 6.01183 N 2.79738 12.35432 4.52854 N -0.52295 7.36588 6.4692 N 3.81366 4.33812 11.95574 C 3.05054 11.58376 5.61758 C 1.55511 12.02471 4.2376 C -0.15538 10.39617 5.11914 C -0.09394 9.1617 4.17572 C -1.38675 8.29968 4.35026 C -1.35602 7.07383 3.43049 C -1.51225 7.85831 5.77991 C -2.20416 7.29358 8.04359 C -0.88588 7.04702 7.75722 C 3.01971 4.80305 11.24503 C 0.11569 6.48118 8.66745 C -0.088 6.46244 10.05444 C 0.85903 5.91121 10.90268 C 2.03993 5.37231 10.37261 C 2.25874 5.39683 8.9888 C 1.30311 5.94711 8.14818 C 0.03552 9.64735 2.74111 C 1.17992 9.35191 2.00118 C 1.31705 9.84089 0.70946 C 0.34422 10.63026 0.11097 C -0.80262 10.93267 0.83918 C -0.93652 10.44054 2.12815 H 3.99612 11.59507 6.14159 H 0.95916 12.40831 3.4214 H 0.91048 8.00785 5.33854 H -2.25097 8.92225 4.10104 H -2.74275 7.09706 8.95979 H -0.98574 6.90281 10.47799 H 0.70023 5.90173 11.97627 H 3.17614 4.98209 8.58345 H 1.46455 5.96356 7.07561 H 1.96244 8.75144 2.44835 H 0.48867 10.99704 -0.89953 H -1.5955 11.545 0.42238 H -0.965 11.06581 4.82346 H -0.32392 10.07138 6.14765 H -0.46307 6.47967 3.63573 H -2.23976 6.44928 3.58666 H -1.33062 7.38398 2.38255 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 -2.999262 7.959789 6.675920 2 9 0 -2.063163 10.765498 2.813086 3 9 0 2.427577 9.542480 0.018868 4 8 0 1.046634 8.398357 4.455740 5 7 0 1.090163 11.115154 5.117324 6 7 0 2.053105 10.812560 6.011834 7 7 0 2.797383 12.354323 4.528539 8 7 0 -0.522954 7.365883 6.469203 9 7 0 3.813663 4.338120 11.955740 10 6 0 3.050543 11.583758 5.617578 11 6 0 1.555113 12.024714 4.237598 12 6 0 -0.155383 10.396172 5.119142 13 6 0 -0.093935 9.161704 4.175725 14 6 0 -1.386754 8.299677 4.350260 15 6 0 -1.356018 7.073832 3.430492 16 6 0 -1.512253 7.858311 5.779914 17 6 0 -2.204161 7.293578 8.043595 18 6 0 -0.885883 7.047020 7.757224 19 6 0 3.019707 4.803049 11.245033 20 6 0 0.115686 6.481178 8.667451 21 6 0 -0.088004 6.462444 10.054438 22 6 0 0.859033 5.911213 10.902685 23 6 0 2.039934 5.372313 10.372609 24 6 0 2.258739 5.396826 8.988798 25 6 0 1.303113 5.947107 8.148175 26 6 0 0.035518 9.647353 2.741105 27 6 0 1.179923 9.351908 2.001180 28 6 0 1.317048 9.840893 0.709455 29 6 0 0.344217 10.630263 0.110971 30 6 0 -0.802622 10.932670 0.839182 31 6 0 -0.936524 10.440544 2.128153 32 1 0 3.996120 11.595071 6.141585 33 1 0 0.959162 12.408312 3.421400 34 1 0 0.910475 8.007848 5.338536 35 1 0 -2.250969 8.922253 4.101039 36 1 0 -2.742752 7.097059 8.959794 37 1 0 -0.985738 6.902805 10.477994 38 1 0 0.700225 5.901733 11.976269 39 1 0 3.176143 4.982092 8.583454 40 1 0 1.464548 5.963555 7.075609 41 1 0 1.962443 8.751436 2.448354 42 1 0 0.488667 10.997041 -0.899529 43 1 0 -1.595502 11.544997 0.422375 44 1 0 -0.964996 11.065813 4.823464 45 1 0 -0.323924 10.071383 6.147651 46 1 0 -0.463070 6.479669 3.635731 47 1 0 -2.239755 6.449277 3.586659 48 1 0 -1.330620 7.383975 2.382554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865159 0.000000 3 F 8.733375 5.428644 0.000000 4 O 4.635819 4.239399 4.785588 0.000000 5 N 5.395271 3.921127 5.500567 2.796529 0.000000 6 N 5.840011 5.213239 6.137506 3.043483 1.348691 7 N 7.584475 5.393705 5.327321 4.326672 2.190162 8 N 2.554909 5.224636 7.419571 2.753841 4.299623 9 N 9.349274 12.626813 13.095629 8.966157 10.005477 10 C 7.131156 5.889373 5.991699 3.938566 2.076760 11 C 6.573535 4.087393 4.971958 3.668324 1.348108 12 C 4.055511 3.015613 5.780421 2.424090 1.438167 13 C 4.017026 2.882152 4.876728 1.400716 2.470762 14 C 2.850333 2.983405 5.903782 2.437671 3.827586 15 C 3.744058 3.809152 5.661183 2.928863 5.016123 16 C 1.739057 4.190144 7.179717 2.931380 4.221211 17 C 1.716554 6.279517 9.534506 4.965975 5.832673 18 C 2.543371 6.297425 8.780005 4.057158 5.236749 19 C 8.189615 11.510174 12.199984 7.931819 9.006366 20 C 3.981882 7.574719 9.461205 4.720249 5.918339 21 C 4.704450 8.651861 10.794787 6.031632 6.885556 22 C 6.078540 9.876483 11.580324 6.912610 7.784910 23 C 6.764173 10.152253 11.168729 6.719593 7.842213 24 C 6.290052 9.254237 9.883046 5.570189 7.003796 25 C 4.972812 7.938002 8.959730 4.439424 5.995008 26 C 5.247907 2.379053 3.625399 2.349962 2.985487 27 C 6.423144 3.629743 2.350004 2.636644 3.581543 28 C 7.600512 4.087295 1.341356 4.023517 4.593966 29 C 7.836379 3.621490 2.352051 4.934755 5.084794 30 C 6.908745 2.348022 3.611056 4.787691 4.681713 31 C 5.575950 1.357956 4.070968 3.677105 3.673922 32 H 7.901655 6.962902 6.645383 4.664817 3.118336 33 H 6.786043 3.493327 4.684705 4.142131 2.136721 34 H 4.132427 4.777557 5.740693 0.974867 3.120348 35 H 2.848911 2.256468 6.240000 3.357747 4.123689 36 H 2.454828 7.190362 10.613790 6.028211 6.752844 37 H 4.430266 8.650552 11.314235 6.529529 7.126713 38 H 6.783472 10.735755 12.618170 7.931676 8.624206 39 H 7.116248 9.705424 9.731887 5.765735 7.347096 40 H 4.906149 7.326152 7.970804 3.600920 5.523949 41 H 6.566394 4.516080 2.597018 2.234495 3.670345 42 H 8.875696 4.510982 2.592021 5.978578 6.047997 43 H 7.343779 2.557699 4.511990 5.757626 5.425874 44 H 4.149363 2.310364 6.075709 3.361130 2.076648 45 H 3.448961 3.824405 6.738878 2.745908 2.037320 46 H 4.226792 4.648158 5.551428 2.575458 5.108363 47 H 3.521652 4.388549 6.639354 3.918490 5.933102 48 H 4.642081 3.486642 4.936618 3.313368 5.221193 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327222 6.298837 0.000000 9 N 8.963702 10.975229 7.620740 0.000000 10 C 1.321010 1.357890 5.593355 9.656807 0.000000 11 C 2.205726 1.317772 5.568045 11.124500 2.082090 12 C 2.418201 3.591935 3.337727 9.959538 3.454962 13 C 3.272064 4.321691 2.944329 9.953136 4.222917 14 C 4.572531 5.829146 2.471445 10.029038 5.663999 15 C 5.680100 6.807351 3.164341 10.338741 6.673871 16 C 4.636071 6.352403 1.302427 8.882452 5.892743 17 C 5.885202 7.936133 2.304429 7.762333 7.204382 18 C 5.085600 7.222072 1.375641 6.859403 6.376169 19 C 8.027136 10.108534 6.475115 1.162596 8.811766 20 C 5.437533 7.669154 2.454151 5.392641 6.629588 21 C 6.312726 8.577602 3.722807 4.832257 7.467534 22 C 7.026339 9.268258 4.866386 3.509043 8.056850 23 C 6.972289 9.136484 5.077331 2.592677 7.887566 24 C 6.183427 8.281957 4.238320 3.513032 7.090148 25 C 5.366477 7.509129 2.857690 4.836244 6.421002 26 C 4.015723 4.260341 4.406326 11.285913 4.595012 27 C 4.356753 4.244787 5.177578 11.452856 4.643136 28 C 5.440693 4.805635 6.533451 12.766853 5.489285 29 C 6.146032 5.339037 7.199672 13.853760 6.209354 30 C 5.909817 5.347194 6.670631 13.725015 6.172833 31 C 4.915207 4.833887 5.335663 12.505412 5.420307 32 H 2.098682 2.148337 6.198015 9.300593 1.081123 33 H 3.233185 2.146562 6.075513 12.087644 3.142763 34 H 3.102474 4.807116 1.935264 8.104492 4.176708 35 H 5.074392 6.119454 3.319115 10.931165 6.122869 36 H 6.745047 8.829946 3.347060 7.718420 8.053766 37 H 6.668383 8.912186 4.061898 5.638758 7.862985 38 H 7.843532 10.074853 5.828180 3.484079 8.845471 39 H 6.470611 8.422327 4.882196 3.491911 7.238383 40 H 4.999087 7.007562 2.506874 5.654738 6.018963 41 H 4.117626 4.243240 4.925869 10.644001 4.387481 42 H 7.088613 6.052793 8.276889 14.854453 7.027100 43 H 6.714972 6.067374 7.428289 14.636142 6.969747 44 H 3.253505 3.987823 4.073492 10.907190 4.125947 45 H 2.493603 4.192362 2.731801 9.150073 3.735677 46 H 5.545354 6.777848 2.969432 9.596834 6.505760 47 H 6.583947 7.818533 3.478021 10.542408 7.646880 48 H 6.031290 6.808085 4.165735 11.286575 6.877365 11 12 13 14 15 11 C 0.000000 12 C 2.520926 0.000000 13 C 3.304544 1.554903 0.000000 14 C 4.747965 2.550048 1.563628 0.000000 15 C 5.799770 3.915483 2.550968 1.532845 0.000000 16 C 5.398739 2.952703 2.506767 1.501487 2.481854 17 C 7.141527 4.730328 4.785746 3.914219 4.695567 18 C 6.566861 4.325497 4.233935 3.664345 4.352282 19 C 10.168659 8.882047 8.869485 8.898382 9.239614 20 C 7.240604 5.290667 5.234956 4.919594 5.472010 21 C 8.214275 6.311569 6.468795 6.131869 6.771877 22 C 9.070987 7.388726 7.531655 7.326841 7.879835 23 C 9.062442 7.593253 7.570618 7.521990 7.913321 24 C 8.185224 6.767251 6.547904 6.575120 6.839121 25 C 7.231419 5.576417 5.297710 5.214799 5.531457 26 C 3.193823 2.500447 1.520114 2.535442 3.005767 27 C 3.505171 3.548974 2.527358 3.634996 3.696425 28 C 4.156145 4.682064 3.803577 4.789713 4.712319 29 C 4.521041 5.038470 4.344061 5.138041 5.153467 30 C 4.277932 4.361743 3.843316 4.427362 4.681000 31 C 3.628720 3.091628 2.556939 3.118297 3.634118 32 H 3.125424 4.440465 5.149216 6.560777 7.512457 33 H 1.080964 2.858889 3.495495 4.821513 5.815223 34 H 4.214598 2.624553 1.921550 2.517760 3.106446 35 H 4.912247 2.756892 2.171569 1.093883 2.160377 36 H 8.065517 5.685880 5.845195 4.953062 5.700592 37 H 8.463594 6.450612 6.754001 6.297713 7.059295 38 H 9.904987 8.243315 8.491560 8.262060 8.867483 39 H 8.432836 7.239667 6.898597 7.053108 7.174181 40 H 6.693292 5.108819 4.589810 4.584203 4.740800 41 H 3.752554 3.784634 2.716767 3.877944 3.845924 42 H 5.346353 6.082783 5.428268 6.193001 6.127276 43 H 4.971160 5.045132 4.692806 5.099408 5.394204 44 H 2.759290 1.091475 2.191790 2.837835 4.246078 45 H 3.315808 1.091661 2.183782 2.738460 4.175342 46 H 5.931512 4.199307 2.760646 2.162446 1.092021 47 H 6.775710 4.719226 3.508390 2.175931 1.093366 48 H 5.771057 4.235968 2.811614 2.171066 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227170 1.371370 0.000000 19 C 7.729218 6.613678 5.696828 0.000000 20 C 3.589506 2.535918 1.466912 4.230057 0.000000 21 C 4.716830 3.035193 2.501106 3.718733 1.401989 22 C 5.971346 4.412311 3.772097 2.452293 2.423571 23 C 6.315937 5.208446 4.266765 1.430084 2.799978 24 C 5.529577 4.940501 3.758798 2.454025 2.423171 25 C 4.145799 3.758310 2.480797 3.721034 1.401735 26 C 3.851055 6.218747 5.724697 10.231787 6.719573 27 C 4.874164 7.224924 6.535450 10.465455 7.335725 28 C 6.135563 8.525100 7.894915 11.801581 8.721276 29 C 6.577774 8.975200 8.533344 12.848424 9.512123 30 C 5.862260 8.192122 7.935018 12.667446 9.052119 31 C 4.509407 6.819293 6.573052 11.425875 7.716615 32 H 6.666060 7.782286 6.865057 8.551615 6.898527 33 H 5.689727 7.584972 7.137718 11.103833 7.960114 34 H 2.467141 4.186703 3.162300 7.043174 3.747544 35 H 2.120447 4.265972 4.329855 9.786956 5.693156 36 H 3.493604 1.080796 2.212836 6.609897 2.938612 37 H 4.823087 2.750192 2.726419 4.587038 2.160780 38 H 6.864260 5.083170 4.650566 2.668672 3.409651 39 H 6.173616 5.880654 4.631052 2.672177 3.408916 40 H 3.759025 4.020620 2.676382 4.598847 2.149726 41 H 4.895965 7.126897 6.261158 9.699955 6.873263 42 H 7.646585 10.047210 9.614126 13.865860 10.585804 43 H 6.503984 8.748030 8.633387 13.560381 9.826073 44 H 3.391512 5.112194 4.976334 9.815122 6.079719 45 H 2.538709 3.853063 3.471786 8.057203 4.408199 46 H 2.756621 4.808650 4.181789 8.534768 5.064896 47 H 2.706474 4.536341 4.425368 9.435184 5.600319 48 H 3.435119 5.728755 5.403555 10.204414 6.512048 21 22 23 24 25 21 C 0.000000 22 C 1.385734 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977703 9.013784 8.974046 7.876761 6.673457 27 C 8.649370 9.548725 9.309007 8.101440 7.028043 28 C 10.035776 10.934080 10.670863 9.443730 8.396209 29 C 10.790276 11.789638 11.654300 10.481892 9.351368 30 C 10.267158 11.368827 11.396663 10.316673 9.094577 31 C 8.909055 10.036497 10.125084 9.094902 7.838853 32 H 7.637693 8.050815 7.775021 7.038704 6.571011 33 H 8.969231 9.909185 9.949505 9.046864 8.012982 34 H 5.062111 5.946283 5.793411 4.686114 3.506407 35 H 6.795001 8.062311 8.387283 7.527037 6.153235 36 H 2.940862 4.260741 5.276825 5.282665 4.283706 37 H 1.085930 2.137007 3.392374 3.874572 3.402977 38 H 2.151543 1.085308 2.155651 3.407181 3.875543 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875035 3.398653 2.147606 1.084772 41 H 8.203434 8.986662 8.615004 7.356535 6.386465 42 H 11.869478 12.856713 12.692718 11.501068 10.393561 43 H 10.994614 12.149122 12.260733 11.226700 9.971275 44 H 7.023048 8.176424 8.499327 7.738210 6.511465 45 H 5.323822 6.427811 6.746803 6.049277 4.864052 46 H 6.429679 7.408085 7.271643 6.102141 4.874954 47 H 6.816331 7.963431 8.094733 7.108249 5.797544 48 H 7.826309 8.919430 8.902157 7.776549 6.499502 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729629 2.396938 1.386205 32 H 5.571646 5.486866 6.305760 7.115866 7.182073 33 H 2.989785 3.377479 3.751582 3.807697 3.456769 34 H 3.193771 3.607914 4.995373 5.875810 5.633247 35 H 2.757392 4.045372 5.007743 5.056969 4.096242 36 H 7.272886 8.300243 9.595764 10.015716 9.188055 37 H 8.272542 9.085404 10.457511 11.096751 10.448925 38 H 9.987981 10.565804 11.951508 12.777755 12.312741 39 H 8.109330 8.149019 9.437375 10.569040 10.545791 40 H 5.865187 6.108337 7.455429 8.458102 8.290065 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873661 3.386640 2.167076 1.085049 44 H 2.710955 3.937440 4.861401 4.910329 3.989811 45 H 3.451602 4.469052 5.685059 6.099202 5.399149 46 H 3.329139 3.690656 4.798931 5.504823 5.269269 47 H 4.014912 4.757437 5.694928 6.019798 5.451128 48 H 2.667915 3.212636 3.980685 4.301576 3.905639 31 32 33 34 35 31 C 0.000000 32 H 6.463091 0.000000 33 H 3.022950 4.157389 0.000000 34 H 4.431250 4.799402 4.800194 0.000000 35 H 2.815182 7.094639 4.787427 3.516001 0.000000 36 H 7.817459 8.578275 8.519823 5.223898 5.213510 37 H 9.068509 8.101896 9.159081 5.588450 6.807682 38 H 10.966546 8.793211 10.751205 6.967024 8.936013 39 H 9.401045 7.096941 9.311850 4.981761 8.066626 40 H 7.091255 6.244616 7.425870 2.739261 5.604197 41 H 3.370404 5.085475 3.914861 3.164287 4.529171 42 H 3.392303 7.889053 4.569845 6.930126 6.067622 43 H 2.136293 7.998632 4.033085 6.554387 4.565194 44 H 2.767033 5.160449 2.733216 3.624064 2.602013 45 H 4.082637 4.580878 3.813134 2.537043 3.036877 46 H 4.264444 7.234018 6.100614 2.668614 3.062566 47 H 4.444757 8.478973 6.765388 3.927107 2.525930 48 H 3.092353 7.761302 5.618386 3.761589 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.330185 0.000000 38 H 4.730964 2.467680 0.000000 39 H 6.296669 4.959806 4.299663 0.000000 40 H 4.747247 4.296780 4.960290 2.483228 0.000000 41 H 8.202114 8.751247 10.024728 7.302087 5.425096 42 H 11.084141 12.181325 13.848938 11.546822 9.481094 43 H 9.694734 11.092215 13.061748 11.508411 9.207710 44 H 6.001721 7.021736 8.977934 8.264274 6.083410 45 H 4.754522 5.406455 7.239313 6.639615 4.575368 46 H 5.824411 6.875230 8.441080 6.321912 3.976788 47 H 5.435366 7.019170 8.906674 7.513491 5.111806 48 H 6.733240 8.117057 9.917698 8.033126 5.644052 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423504 5.905126 4.471771 0.000000 45 H 4.544726 7.154012 6.047085 1.775763 0.000000 46 H 3.529009 6.471556 6.104556 4.763964 4.385147 47 H 4.924849 6.946389 6.032754 4.946423 4.832053 48 H 3.566307 5.209234 4.607230 4.432567 4.734084 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772249 1.774840 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): 0.2343112 0.0740504 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2682159896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2138540049 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RAPF) = -1794.24254086 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13179724D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.85D+02 9.82D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.64D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.80D-01 8.44D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.82D-03 6.95D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.28D-05 2.13D-04. 135 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.80D-08 7.30D-06. 42 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.08D-11 3.09D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.44D-14 8.97D-09. 1 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 1.50D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 901 with 147 vectors. Isotropic polarizability for W= 0.000000 278.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03160 -24.78097 -24.76097 -19.19603 -14.45562 Alpha occ. eigenvalues -- -14.40608 -14.38419 -14.37196 -14.35152 -10.31538 Alpha occ. eigenvalues -- -10.31253 -10.30892 -10.30466 -10.28330 -10.27403 Alpha occ. eigenvalues -- -10.27063 -10.26876 -10.26617 -10.25977 -10.25689 Alpha occ. eigenvalues -- -10.25405 -10.25084 -10.25074 -10.24898 -10.24673 Alpha occ. eigenvalues -- -10.24507 -10.24464 -10.24196 -10.24091 -10.23372 Alpha occ. eigenvalues -- -10.21889 -8.04822 -5.99468 -5.99101 -5.98825 Alpha occ. eigenvalues -- -1.26451 -1.24948 -1.09923 -1.06442 -1.02139 Alpha occ. eigenvalues -- -0.92842 -0.92117 -0.90564 -0.90464 -0.86406 Alpha occ. eigenvalues -- -0.85164 -0.84889 -0.82637 -0.80339 -0.79374 Alpha occ. eigenvalues -- -0.78096 -0.76260 -0.75790 -0.69613 -0.68614 Alpha occ. eigenvalues -- -0.67266 -0.65550 -0.65210 -0.63428 -0.62673 Alpha occ. eigenvalues -- -0.61898 -0.60544 -0.58558 -0.58267 -0.56598 Alpha occ. eigenvalues -- -0.55565 -0.55332 -0.54523 -0.53292 -0.52031 Alpha occ. eigenvalues -- -0.50871 -0.50199 -0.49882 -0.49105 -0.48168 Alpha occ. eigenvalues -- -0.48039 -0.47788 -0.46740 -0.46064 -0.45943 Alpha occ. eigenvalues -- -0.45702 -0.45429 -0.44754 -0.44358 -0.44033 Alpha occ. eigenvalues -- -0.42966 -0.42349 -0.42053 -0.41268 -0.40239 Alpha occ. eigenvalues -- -0.39995 -0.39731 -0.39542 -0.38780 -0.38324 Alpha occ. eigenvalues -- -0.37382 -0.36820 -0.36506 -0.36240 -0.35893 Alpha occ. eigenvalues -- -0.34109 -0.33113 -0.32564 -0.31550 -0.30485 Alpha occ. eigenvalues -- -0.29878 -0.29389 -0.29016 -0.28005 -0.27608 Alpha occ. eigenvalues -- -0.26260 -0.25787 -0.25147 Alpha virt. eigenvalues -- -0.07412 -0.04662 -0.02954 -0.02593 -0.00937 Alpha virt. eigenvalues -- -0.00540 0.01753 0.02528 0.03810 0.06644 Alpha virt. eigenvalues -- 0.06794 0.07717 0.09174 0.09806 0.10056 Alpha virt. eigenvalues -- 0.10779 0.11818 0.12526 0.13131 0.13415 Alpha virt. eigenvalues -- 0.14336 0.14392 0.15159 0.15410 0.16085 Alpha virt. eigenvalues -- 0.16296 0.16629 0.17075 0.17204 0.17577 Alpha virt. eigenvalues -- 0.18064 0.18683 0.19031 0.19852 0.20650 Alpha virt. eigenvalues -- 0.21542 0.22288 0.22584 0.23253 0.24041 Alpha virt. eigenvalues -- 0.25140 0.25509 0.25928 0.26445 0.27753 Alpha virt. eigenvalues -- 0.28045 0.29075 0.29697 0.30831 0.31894 Alpha virt. eigenvalues -- 0.32265 0.33041 0.33465 0.34384 0.35823 Alpha virt. eigenvalues -- 0.36016 0.37704 0.38200 0.39554 0.40493 Alpha virt. eigenvalues -- 0.42462 0.43455 0.44007 0.46787 0.47084 Alpha virt. eigenvalues -- 0.48375 0.49055 0.49641 0.50218 0.50958 Alpha virt. eigenvalues -- 0.51584 0.52437 0.52725 0.53229 0.53346 Alpha virt. eigenvalues -- 0.53657 0.54306 0.54940 0.55267 0.55766 Alpha virt. eigenvalues -- 0.56233 0.56768 0.57314 0.57364 0.57805 Alpha virt. eigenvalues -- 0.58087 0.58699 0.59131 0.59411 0.59906 Alpha virt. eigenvalues -- 0.60403 0.60744 0.60966 0.61666 0.62373 Alpha virt. eigenvalues -- 0.63418 0.63670 0.64790 0.65283 0.65661 Alpha virt. eigenvalues -- 0.65956 0.66941 0.67680 0.68498 0.68577 Alpha virt. eigenvalues -- 0.69553 0.70657 0.71143 0.71809 0.73081 Alpha virt. eigenvalues -- 0.73187 0.73533 0.74187 0.74705 0.76084 Alpha virt. eigenvalues -- 0.76567 0.77086 0.77855 0.78330 0.78566 Alpha virt. eigenvalues -- 0.79127 0.79393 0.80263 0.80926 0.81310 Alpha virt. eigenvalues -- 0.81648 0.81831 0.82358 0.83102 0.83315 Alpha virt. eigenvalues -- 0.83987 0.84369 0.84914 0.85053 0.85703 Alpha virt. eigenvalues -- 0.86713 0.87096 0.87595 0.87983 0.88481 Alpha virt. eigenvalues -- 0.88879 0.89080 0.89831 0.90748 0.91519 Alpha virt. eigenvalues -- 0.92089 0.92161 0.93352 0.93824 0.94143 Alpha virt. eigenvalues -- 0.95428 0.95748 0.96240 0.97440 0.98103 Alpha virt. eigenvalues -- 0.99787 1.00404 1.00994 1.01433 1.01808 Alpha virt. eigenvalues -- 1.03877 1.05412 1.06719 1.08197 1.09567 Alpha virt. eigenvalues -- 1.10505 1.10623 1.11473 1.11950 1.13181 Alpha virt. eigenvalues -- 1.13250 1.15244 1.15949 1.17410 1.17589 Alpha virt. eigenvalues -- 1.18453 1.19630 1.20371 1.20672 1.21781 Alpha virt. eigenvalues -- 1.22551 1.23525 1.24566 1.26142 1.26340 Alpha virt. eigenvalues -- 1.27731 1.28726 1.30027 1.30308 1.30882 Alpha virt. eigenvalues -- 1.32580 1.33249 1.34220 1.35105 1.35956 Alpha virt. eigenvalues -- 1.36133 1.36276 1.37103 1.37271 1.37535 Alpha virt. eigenvalues -- 1.37871 1.38962 1.40085 1.40738 1.42752 Alpha virt. eigenvalues -- 1.43082 1.43475 1.44259 1.45635 1.46520 Alpha virt. eigenvalues -- 1.46884 1.48318 1.49152 1.50457 1.50716 Alpha virt. eigenvalues -- 1.51240 1.52134 1.52794 1.54029 1.54978 Alpha virt. eigenvalues -- 1.55926 1.56355 1.59709 1.59987 1.62487 Alpha virt. eigenvalues -- 1.62976 1.65454 1.67062 1.67943 1.69055 Alpha virt. eigenvalues -- 1.69913 1.73250 1.74851 1.74998 1.75356 Alpha virt. eigenvalues -- 1.76261 1.76972 1.77545 1.78767 1.79608 Alpha virt. eigenvalues -- 1.79671 1.80107 1.81430 1.82005 1.82623 Alpha virt. eigenvalues -- 1.83041 1.84222 1.84791 1.85659 1.86422 Alpha virt. eigenvalues -- 1.86603 1.87993 1.88813 1.89627 1.90226 Alpha virt. eigenvalues -- 1.91064 1.91610 1.92651 1.93271 1.93309 Alpha virt. eigenvalues -- 1.93817 1.93928 1.95044 1.95840 1.96020 Alpha virt. eigenvalues -- 1.96455 1.96834 1.97576 1.97779 1.98680 Alpha virt. eigenvalues -- 2.00105 2.01049 2.02047 2.03062 2.04472 Alpha virt. eigenvalues -- 2.04859 2.05789 2.06233 2.07059 2.07677 Alpha virt. eigenvalues -- 2.08928 2.09495 2.09947 2.10533 2.10872 Alpha virt. eigenvalues -- 2.11591 2.12937 2.14348 2.14974 2.16355 Alpha virt. eigenvalues -- 2.16823 2.18282 2.20149 2.22105 2.22356 Alpha virt. eigenvalues -- 2.22587 2.23568 2.25073 2.25859 2.26549 Alpha virt. eigenvalues -- 2.26999 2.28090 2.28270 2.29059 2.30263 Alpha virt. eigenvalues -- 2.30956 2.31637 2.32291 2.32627 2.32855 Alpha virt. eigenvalues -- 2.34973 2.35364 2.35805 2.36521 2.36725 Alpha virt. eigenvalues -- 2.38497 2.38860 2.39612 2.40743 2.40932 Alpha virt. eigenvalues -- 2.41014 2.42849 2.44018 2.44320 2.44917 Alpha virt. eigenvalues -- 2.47055 2.47942 2.48615 2.49304 2.49729 Alpha virt. eigenvalues -- 2.50677 2.51480 2.52324 2.52772 2.53536 Alpha virt. eigenvalues -- 2.55719 2.56194 2.56998 2.57513 2.57908 Alpha virt. eigenvalues -- 2.58883 2.59521 2.62372 2.62924 2.63719 Alpha virt. eigenvalues -- 2.63882 2.64169 2.65001 2.65092 2.65506 Alpha virt. eigenvalues -- 2.66763 2.68579 2.68948 2.69565 2.70489 Alpha virt. eigenvalues -- 2.71890 2.72847 2.74475 2.75456 2.75615 Alpha virt. eigenvalues -- 2.77491 2.77773 2.79950 2.81326 2.82759 Alpha virt. eigenvalues -- 2.83778 2.83864 2.84800 2.86311 2.87553 Alpha virt. eigenvalues -- 2.89376 2.90949 2.91450 2.93095 2.95092 Alpha virt. eigenvalues -- 2.96346 2.97147 3.02258 3.03631 3.04568 Alpha virt. eigenvalues -- 3.05670 3.07156 3.08722 3.09424 3.13004 Alpha virt. eigenvalues -- 3.14342 3.17267 3.18693 3.19016 3.21785 Alpha virt. eigenvalues -- 3.22811 3.24565 3.26954 3.28915 3.33381 Alpha virt. eigenvalues -- 3.35573 3.36419 3.38132 3.39369 3.44974 Alpha virt. eigenvalues -- 3.46655 3.48086 3.49307 3.50328 3.51159 Alpha virt. eigenvalues -- 3.52250 3.58336 3.59395 3.78590 3.80033 Alpha virt. eigenvalues -- 3.83501 3.95214 4.05362 4.06751 4.07419 Alpha virt. eigenvalues -- 4.10512 4.11956 4.13174 4.15492 4.16150 Alpha virt. eigenvalues -- 4.19333 4.23277 4.26424 4.28338 4.31403 Alpha virt. eigenvalues -- 4.35468 4.39126 4.40767 4.42578 4.44382 Alpha virt. eigenvalues -- 4.46551 4.48924 4.53672 4.64161 4.65412 Alpha virt. eigenvalues -- 4.69054 4.75729 4.87591 4.91213 5.32439 Alpha virt. eigenvalues -- 5.75677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.312863 -0.000070 0.000000 -0.000464 -0.000012 -0.000004 2 F -0.000070 9.103543 0.000000 0.000018 -0.000023 -0.000001 3 F 0.000000 0.000000 9.076582 0.000000 -0.000000 -0.000000 4 O -0.000464 0.000018 0.000000 8.217215 -0.004031 0.002771 5 N -0.000012 -0.000023 -0.000000 -0.004031 6.757656 0.280792 6 N -0.000004 -0.000001 -0.000000 0.002771 0.280792 6.788365 7 N -0.000000 -0.000000 0.000000 -0.000097 -0.076780 -0.063038 8 N -0.081762 -0.000000 0.000000 -0.017544 -0.000028 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000480 -0.115638 0.461211 11 C 0.000000 0.000030 -0.000002 0.001105 0.357178 -0.107196 12 C 0.001599 -0.006811 0.000000 -0.059349 0.252927 -0.056696 13 C 0.001090 0.001769 -0.000033 0.236746 -0.057438 -0.003019 14 C -0.059046 -0.007849 0.000000 -0.047034 0.004272 -0.000012 15 C 0.001067 -0.000110 -0.000000 -0.006407 -0.000102 0.000000 16 C 0.306658 0.000285 -0.000000 -0.011383 0.000061 -0.000059 17 C 0.310458 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084584 0.000000 0.000000 0.000558 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-0.000023 0.000000 36 H 0.002246 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.564634 -0.004456 0.000016 -0.000145 0.000000 -0.000000 38 H -0.004456 0.534818 -0.000141 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000141 0.531110 -0.004149 0.000000 0.000000 40 H -0.000145 0.000015 -0.004149 0.532126 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.494981 -0.000123 42 H -0.000000 0.000000 0.000000 0.000000 -0.000123 0.533726 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005191 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000000 45 H -0.000000 -0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000089 0.000040 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000010 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000147 -0.000970 0.000125 0.002500 -0.000252 2 F 0.000074 0.014595 0.000125 -0.000005 -0.000003 0.000060 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003348 -0.002200 0.012643 0.000188 0.000049 5 N 0.000000 -0.033652 -0.032283 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003073 0.006210 -0.000001 0.000000 -0.000000 7 N 0.000000 0.000077 -0.000186 0.000000 0.000000 -0.000000 8 N 0.000000 0.000203 0.001680 0.004581 -0.000266 0.000112 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 -0.000154 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000373 0.004268 -0.000000 0.000000 0.000001 12 C 0.000006 0.364784 0.376373 0.000476 -0.000072 0.000076 13 C -0.000136 -0.034091 -0.034536 -0.006982 0.004793 -0.008733 14 C -0.000000 0.001904 -0.009789 -0.033859 -0.031446 -0.030667 15 C 0.000001 -0.000139 0.000028 0.387362 0.382504 0.383236 16 C -0.000000 0.000270 0.005305 -0.009411 -0.003777 0.005811 17 C 0.000000 0.000002 -0.000126 -0.000004 -0.000091 0.000001 18 C -0.000000 -0.000016 0.000852 0.000047 -0.000027 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000034 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005492 -0.009051 0.005601 -0.001817 0.000034 0.008363 27 C 0.000203 -0.000033 -0.000089 0.000437 0.000013 0.000211 28 C 0.002847 0.000006 0.000001 0.000000 0.000001 -0.000098 29 C -0.029252 -0.000010 -0.000000 -0.000001 -0.000000 -0.000023 30 C 0.366084 0.000129 -0.000000 0.000004 0.000000 -0.000078 31 C -0.030493 -0.000842 0.000115 0.000044 0.000072 0.001347 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000808 -0.000133 -0.000000 0.000000 0.000000 34 H -0.000000 0.000108 0.002347 -0.000136 -0.000043 -0.000029 35 H 0.000003 0.000753 0.000188 0.004810 -0.003195 -0.003266 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000010 42 H -0.005191 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.535233 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.548823 -0.021983 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021983 0.523515 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000015 -0.000008 0.530537 -0.026566 -0.024297 47 H -0.000000 -0.000001 -0.000003 -0.026566 0.563359 -0.026760 48 H -0.000001 -0.000005 -0.000002 -0.024297 -0.026760 0.544156 Mulliken charges: 1 1 S 0.318236 2 F -0.302123 3 F -0.291376 4 O -0.574572 5 N -0.284934 6 N -0.267330 7 N -0.476863 8 N -0.520803 9 N -0.481140 10 C 0.194074 11 C 0.273330 12 C -0.116267 13 C 0.247995 14 C -0.173790 15 C -0.372332 16 C 0.060389 17 C -0.396791 18 C 0.277218 19 C 0.262919 20 C 0.066048 21 C -0.146042 22 C -0.110725 23 C 0.057923 24 C -0.106780 25 C -0.131679 26 C -0.051811 27 C -0.172455 28 C 0.365113 29 C -0.180322 30 C -0.178094 31 C 0.321535 32 H 0.144048 33 H 0.157707 34 H 0.353989 35 H 0.155674 36 H 0.180855 37 H 0.134455 38 H 0.158230 39 H 0.161032 40 H 0.158895 41 H 0.186880 42 H 0.155705 43 H 0.155117 44 H 0.161415 45 H 0.175937 46 H 0.161926 47 H 0.138781 48 H 0.150799 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.318236 2 F -0.302123 3 F -0.291376 4 O -0.220583 5 N -0.284934 6 N -0.267330 7 N -0.476863 8 N -0.520803 9 N -0.481140 10 C 0.338122 11 C 0.431038 12 C 0.221085 13 C 0.247995 14 C -0.018116 15 C 0.079174 16 C 0.060389 17 C -0.215936 18 C 0.277218 19 C 0.262919 20 C 0.066048 21 C -0.011586 22 C 0.047504 23 C 0.057923 24 C 0.054253 25 C 0.027217 26 C -0.051811 27 C 0.014425 28 C 0.365113 29 C -0.024617 30 C -0.022976 31 C 0.321535 APT charges: 1 1 S -0.133966 2 F -0.487098 3 F -0.523799 4 O -0.696027 5 N -0.268467 6 N -0.245275 7 N -0.482147 8 N -0.577373 9 N -0.388285 10 C 0.229393 11 C 0.300473 12 C 0.225324 13 C 0.484356 14 C -0.023672 15 C -0.026259 16 C 0.384782 17 C -0.090688 18 C 0.191626 19 C 0.254463 20 C 0.192112 21 C -0.133191 22 C 0.020648 23 C -0.029120 24 C 0.043511 25 C -0.139493 26 C -0.023713 27 C -0.135331 28 C 0.561812 29 C -0.085802 30 C -0.034903 31 C 0.370742 32 H 0.057290 33 H 0.076360 34 H 0.433420 35 H 0.027570 36 H 0.102393 37 H 0.048974 38 H 0.054441 39 H 0.057429 40 H 0.077322 41 H 0.127332 42 H 0.071258 43 H 0.067796 44 H 0.022750 45 H 0.007023 46 H 0.039973 47 H -0.004297 48 H -0.001669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.133966 2 F -0.487098 3 F -0.523799 4 O -0.262607 5 N -0.268467 6 N -0.245275 7 N -0.482147 8 N -0.577373 9 N -0.388285 10 C 0.286682 11 C 0.376833 12 C 0.255097 13 C 0.484356 14 C 0.003898 15 C 0.007749 16 C 0.384782 17 C 0.011705 18 C 0.191626 19 C 0.254463 20 C 0.192112 21 C -0.084216 22 C 0.075088 23 C -0.029120 24 C 0.100940 25 C -0.062170 26 C -0.023713 27 C -0.007999 28 C 0.561812 29 C -0.014544 30 C 0.032894 31 C 0.370742 Electronic spatial extent (au): = 99685.9601 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1455 Y= 0.2562 Z= -2.4724 Tot= 8.5163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.2382 YY= -195.0185 ZZ= -217.8878 XY= -67.3055 XZ= -63.5286 YZ= -7.8900 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8099 YY= 8.0297 ZZ= -14.8396 XY= -67.3055 XZ= -63.5286 YZ= -7.8900 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.3113 YYY= -4997.9507 ZZZ= -3655.3689 XYY= -722.4373 XXY= -1645.7998 XXZ= -1167.1604 XZZ= -743.9924 YZZ= -1541.3159 YYZ= -1194.6172 XYZ= -394.5829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4093.6450 YYYY= -90854.7991 ZZZZ= -55051.9801 XXXY= -1958.8966 XXXZ= -2504.5838 YYYX= -8733.8622 YYYZ= -26619.4772 ZZZX= -9667.1735 ZZZY= -23452.3044 XXYY= -15770.5393 XXZZ= -10306.7947 YYZZ= -21545.9327 XXYZ= -8270.6010 YYXZ= -3630.9306 ZZXY= -4031.8588 N-N= 3.136213854005D+03 E-N=-1.047257977460D+04 KE= 1.781321564681D+03 Exact polarizability: 293.327 -42.256 198.423 36.653 -80.490 344.761 Approx polarizability: 514.508 -96.858 292.940 30.419 -94.321 485.767 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2088 -1.1288 -0.0012 0.0011 0.0012 3.5094 Low frequencies --- 13.5249 23.9547 26.8923 Diagonal vibrational polarizability: 49.1992765 65.5090052 54.5827180 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.4990 23.9536 26.8918 Red. masses -- 8.4434 6.4357 5.1719 Frc consts -- 0.0009 0.0022 0.0022 IR Inten -- 0.1438 0.1317 0.1617 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.06 0.01 0.10 0.02 0.03 0.02 -0.01 2 9 0.01 0.08 0.06 -0.03 -0.05 -0.09 -0.02 -0.04 0.05 3 9 -0.06 0.03 -0.03 0.06 -0.02 0.04 0.00 0.18 -0.01 4 8 -0.04 -0.06 -0.05 -0.03 0.03 0.02 0.01 -0.06 -0.06 5 7 0.07 -0.11 0.06 -0.06 -0.02 0.07 0.01 -0.06 -0.02 6 7 0.04 -0.19 0.06 -0.17 -0.01 0.18 0.06 -0.08 -0.07 7 7 0.16 -0.21 0.11 0.04 -0.10 0.19 -0.03 -0.01 -0.04 8 7 -0.03 0.01 -0.03 -0.03 -0.02 -0.03 0.01 -0.07 -0.03 9 7 0.08 0.27 0.02 0.08 0.02 -0.12 -0.06 0.03 0.09 10 6 0.09 -0.25 0.09 -0.10 -0.06 0.26 0.03 -0.05 -0.09 11 6 0.14 -0.12 0.08 0.06 -0.08 0.07 -0.04 -0.02 -0.00 12 6 0.03 -0.04 0.02 -0.08 0.02 -0.03 0.02 -0.08 0.01 13 6 -0.02 -0.02 -0.01 -0.03 0.01 -0.01 0.01 -0.06 -0.02 14 6 -0.04 0.01 -0.02 -0.03 -0.01 -0.03 0.02 -0.07 -0.03 15 6 -0.08 0.04 -0.06 0.01 -0.02 -0.01 0.03 -0.07 -0.03 16 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.02 -0.06 -0.03 17 6 -0.05 -0.11 -0.06 0.02 0.11 0.02 0.03 0.04 -0.00 18 6 -0.04 -0.04 -0.04 0.00 0.04 -0.01 0.02 -0.01 -0.01 19 6 0.06 0.21 0.01 0.06 0.02 -0.10 -0.04 0.02 0.07 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 -0.00 0.00 21 6 -0.05 -0.02 -0.03 0.10 0.14 -0.02 0.07 0.19 0.02 22 6 -0.02 0.04 -0.02 0.11 0.14 -0.04 0.05 0.20 0.04 23 6 0.03 0.14 -0.00 0.04 0.02 -0.08 -0.02 0.02 0.05 24 6 0.06 0.17 0.00 -0.04 -0.09 -0.09 -0.09 -0.17 0.03 25 6 0.03 0.11 -0.01 -0.05 -0.08 -0.07 -0.07 -0.18 0.01 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.05 -0.02 28 6 -0.04 0.04 -0.01 0.03 -0.03 0.01 -0.01 0.12 0.00 29 6 -0.02 0.09 0.02 0.03 -0.06 -0.03 -0.02 0.13 0.04 30 6 -0.01 0.10 0.05 0.01 -0.07 -0.06 -0.03 0.07 0.06 31 6 -0.01 0.07 0.03 -0.01 -0.04 -0.06 -0.02 0.00 0.03 32 1 0.09 -0.32 0.11 -0.16 -0.07 0.36 0.05 -0.06 -0.13 33 1 0.18 -0.07 0.08 0.16 -0.09 -0.01 -0.08 0.01 0.04 34 1 -0.03 -0.05 -0.04 -0.05 0.02 0.01 0.03 -0.07 -0.06 35 1 -0.03 0.04 0.00 -0.03 -0.03 -0.04 0.01 -0.08 -0.04 36 1 -0.06 -0.15 -0.07 0.04 0.16 0.05 0.04 0.08 0.01 37 1 -0.09 -0.09 -0.05 0.15 0.23 0.00 0.13 0.33 0.00 38 1 -0.04 0.02 -0.02 0.18 0.22 -0.03 0.11 0.35 0.05 39 1 0.09 0.24 0.02 -0.09 -0.18 -0.12 -0.15 -0.31 0.04 40 1 0.05 0.13 -0.01 -0.12 -0.16 -0.08 -0.12 -0.32 0.00 41 1 -0.05 -0.03 -0.05 0.01 0.01 0.04 0.01 0.04 -0.05 42 1 -0.02 0.12 0.03 0.05 -0.08 -0.04 -0.03 0.19 0.06 43 1 0.01 0.14 0.07 0.01 -0.09 -0.09 -0.04 0.08 0.09 44 1 0.07 0.01 0.03 -0.04 0.03 -0.10 0.00 -0.08 0.05 45 1 -0.00 -0.06 0.01 -0.17 0.03 -0.04 0.06 -0.10 0.01 46 1 -0.10 0.01 -0.09 0.01 -0.01 0.01 0.03 -0.07 -0.02 47 1 -0.10 0.06 -0.07 0.02 -0.04 -0.02 0.03 -0.07 -0.05 48 1 -0.09 0.07 -0.05 0.02 -0.03 -0.01 0.06 -0.06 -0.03 4 5 6 A A A Frequencies -- 32.6507 36.8950 49.0255 Red. masses -- 8.5537 7.6090 6.5602 Frc consts -- 0.0054 0.0061 0.0093 IR Inten -- 1.0480 1.0282 0.1252 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.03 0.07 0.04 0.07 0.04 0.06 0.22 0.01 2 9 0.01 -0.04 -0.06 -0.13 -0.18 -0.09 0.04 0.00 0.07 3 9 0.21 0.07 0.21 0.08 0.27 0.05 -0.04 -0.02 -0.06 4 8 -0.09 -0.09 0.05 -0.01 0.02 -0.04 0.03 -0.08 -0.04 5 7 -0.02 -0.03 -0.05 -0.01 -0.03 -0.05 -0.02 -0.08 0.04 6 7 0.05 -0.04 -0.13 -0.06 -0.04 0.00 0.03 -0.10 -0.02 7 7 -0.07 0.00 -0.15 0.10 -0.18 -0.06 -0.12 0.09 0.10 8 7 -0.10 -0.02 0.02 0.03 0.03 0.03 -0.03 -0.13 -0.05 9 7 0.16 0.11 -0.16 -0.07 -0.14 0.03 0.05 0.10 -0.02 10 6 0.01 -0.02 -0.18 0.01 -0.13 -0.00 -0.04 0.00 0.02 11 6 -0.09 -0.00 -0.06 0.09 -0.11 -0.08 -0.11 0.04 0.11 12 6 -0.01 -0.03 0.02 -0.03 0.02 -0.07 0.01 -0.12 0.03 13 6 -0.05 -0.05 0.04 -0.03 -0.01 -0.04 0.03 -0.08 -0.02 14 6 -0.09 0.01 0.04 -0.00 -0.03 0.00 0.03 -0.10 -0.06 15 6 -0.16 0.02 0.03 0.02 -0.06 0.04 0.09 -0.12 -0.03 16 6 -0.10 0.01 0.04 0.02 0.02 0.02 0.00 -0.05 -0.05 17 6 -0.07 0.00 0.05 0.04 0.10 0.05 0.02 0.21 0.02 18 6 -0.08 -0.02 0.03 0.04 0.07 0.04 -0.02 0.01 -0.01 19 6 0.11 0.07 -0.12 -0.04 -0.08 0.03 0.02 0.06 -0.02 20 6 -0.05 -0.03 -0.01 0.03 0.06 0.04 -0.04 -0.02 -0.02 21 6 -0.00 -0.04 -0.00 -0.04 -0.08 0.03 -0.08 -0.13 -0.02 22 6 0.04 -0.01 -0.04 -0.06 -0.12 0.03 -0.07 -0.12 -0.03 23 6 0.04 0.03 -0.08 -0.01 -0.02 0.04 -0.01 0.01 -0.02 24 6 -0.01 0.03 -0.09 0.07 0.14 0.05 0.03 0.10 -0.01 25 6 -0.06 0.00 -0.05 0.09 0.17 0.05 0.01 0.08 -0.01 26 6 0.00 -0.05 0.04 -0.04 -0.02 -0.04 0.02 -0.03 -0.00 27 6 0.06 -0.02 0.11 0.01 0.09 -0.01 0.00 -0.04 -0.03 28 6 0.15 0.03 0.14 0.02 0.14 0.01 -0.02 -0.01 -0.02 29 6 0.19 0.05 0.10 -0.03 0.07 -0.01 -0.01 0.03 0.02 30 6 0.14 0.02 0.03 -0.08 -0.05 -0.05 0.01 0.04 0.05 31 6 0.05 -0.03 0.00 -0.09 -0.09 -0.06 0.03 0.00 0.04 32 1 0.05 -0.03 -0.25 -0.01 -0.16 0.03 -0.02 0.01 -0.01 33 1 -0.15 0.01 -0.01 0.14 -0.12 -0.13 -0.16 0.08 0.17 34 1 -0.12 -0.09 0.05 0.02 0.05 -0.02 0.02 -0.12 -0.06 35 1 -0.07 0.05 0.05 -0.02 -0.06 -0.01 0.03 -0.12 -0.10 36 1 -0.06 0.02 0.06 0.05 0.14 0.06 0.03 0.37 0.06 37 1 -0.00 -0.07 0.03 -0.08 -0.18 0.03 -0.13 -0.24 -0.02 38 1 0.08 -0.02 -0.03 -0.12 -0.24 0.02 -0.11 -0.20 -0.03 39 1 -0.01 0.06 -0.12 0.11 0.22 0.06 0.07 0.20 -0.01 40 1 -0.10 0.01 -0.06 0.15 0.28 0.07 0.05 0.15 -0.00 41 1 0.03 -0.03 0.14 0.05 0.16 0.01 -0.00 -0.07 -0.07 42 1 0.26 0.10 0.13 -0.02 0.10 0.00 -0.02 0.05 0.03 43 1 0.17 0.03 -0.00 -0.12 -0.11 -0.06 0.02 0.07 0.08 44 1 -0.03 -0.04 0.03 -0.00 0.03 -0.12 -0.02 -0.14 0.08 45 1 0.02 -0.01 0.03 -0.08 0.06 -0.07 0.04 -0.17 0.02 46 1 -0.18 -0.02 0.01 0.03 -0.04 0.06 0.08 -0.12 0.04 47 1 -0.18 0.05 0.04 0.03 -0.07 0.06 0.08 -0.11 -0.07 48 1 -0.16 0.03 0.03 0.01 -0.09 0.03 0.16 -0.14 -0.03 7 8 9 A A A Frequencies -- 64.2407 69.7316 79.8110 Red. masses -- 8.3031 5.1156 5.8333 Frc consts -- 0.0202 0.0147 0.0219 IR Inten -- 2.0867 0.1696 0.2962 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.11 0.03 0.00 -0.02 0.01 -0.06 -0.04 -0.09 2 9 -0.03 -0.03 0.01 0.05 0.08 0.05 0.02 -0.04 0.10 3 9 -0.02 0.06 -0.01 -0.03 -0.05 -0.02 -0.04 0.03 -0.01 4 8 0.03 0.06 0.03 -0.01 -0.04 -0.01 0.08 0.05 0.07 5 7 0.04 0.06 -0.03 -0.04 -0.03 -0.05 0.02 0.02 0.03 6 7 -0.03 0.19 0.08 -0.12 0.17 0.10 0.03 0.05 0.03 7 7 0.11 -0.09 -0.13 -0.01 -0.10 -0.12 0.04 -0.07 -0.09 8 7 -0.01 -0.10 -0.01 -0.00 -0.03 -0.01 -0.03 0.05 0.05 9 7 0.12 0.32 0.09 -0.03 -0.07 0.01 0.08 -0.04 -0.24 10 6 0.02 0.10 0.02 -0.10 0.12 0.05 0.04 -0.01 -0.05 11 6 0.12 -0.10 -0.16 0.02 -0.18 -0.18 0.02 -0.05 -0.04 12 6 0.03 0.07 -0.01 -0.03 -0.05 -0.02 0.02 0.00 0.06 13 6 0.02 0.05 0.02 -0.02 -0.06 -0.02 0.06 0.00 0.05 14 6 0.03 0.04 0.03 -0.02 -0.06 -0.02 0.09 -0.06 -0.01 15 6 0.04 0.04 0.02 -0.00 -0.07 -0.01 0.27 -0.11 0.06 16 6 0.03 0.02 0.02 -0.01 -0.04 -0.01 -0.01 -0.00 -0.01 17 6 -0.02 -0.04 -0.01 0.02 0.03 0.02 -0.10 0.03 -0.03 18 6 -0.04 -0.13 -0.02 0.02 0.01 0.00 -0.08 0.06 0.04 19 6 0.04 0.11 0.05 -0.00 -0.02 0.01 0.01 0.00 -0.12 20 6 -0.08 -0.21 -0.03 0.03 0.03 0.01 -0.09 0.07 0.04 21 6 -0.09 -0.20 -0.03 0.02 0.02 0.01 -0.05 0.06 0.05 22 6 -0.07 -0.13 -0.01 0.02 0.01 0.01 -0.02 0.04 0.01 23 6 -0.04 -0.09 0.01 0.02 0.02 0.01 -0.04 0.04 -0.04 24 6 -0.06 -0.16 0.01 0.03 0.04 0.01 -0.09 0.05 -0.05 25 6 -0.08 -0.22 -0.01 0.04 0.05 0.01 -0.11 0.06 -0.01 26 6 0.00 0.02 0.01 -0.02 -0.05 -0.01 0.04 0.01 0.06 27 6 0.00 0.05 0.00 -0.05 -0.09 -0.03 0.03 0.03 0.03 28 6 -0.02 0.03 -0.01 0.00 0.00 0.01 -0.02 0.01 0.02 29 6 -0.06 -0.01 -0.01 0.09 0.16 0.07 -0.07 -0.04 0.03 30 6 -0.06 -0.04 -0.01 0.10 0.19 0.09 -0.06 -0.06 0.06 31 6 -0.03 -0.02 0.01 0.04 0.07 0.04 0.00 -0.03 0.07 32 1 -0.02 0.16 0.09 -0.15 0.24 0.14 0.06 -0.00 -0.07 33 1 0.19 -0.22 -0.26 0.10 -0.35 -0.31 0.02 -0.08 -0.05 34 1 0.02 0.02 0.01 -0.03 -0.07 -0.02 0.08 0.06 0.08 35 1 0.03 0.03 0.03 -0.02 -0.07 -0.03 0.07 -0.13 -0.13 36 1 -0.04 -0.03 -0.02 0.03 0.06 0.03 -0.14 0.03 -0.05 37 1 -0.10 -0.20 -0.04 0.02 0.01 0.01 -0.03 0.05 0.07 38 1 -0.07 -0.09 -0.01 0.00 -0.00 0.00 0.02 0.03 0.01 39 1 -0.05 -0.14 0.02 0.04 0.05 0.01 -0.11 0.04 -0.08 40 1 -0.08 -0.25 -0.01 0.05 0.06 0.01 -0.15 0.07 -0.01 41 1 0.03 0.08 0.00 -0.09 -0.18 -0.07 0.06 0.06 0.02 42 1 -0.08 -0.03 -0.02 0.13 0.24 0.11 -0.11 -0.06 0.02 43 1 -0.08 -0.07 -0.01 0.16 0.29 0.14 -0.09 -0.09 0.07 44 1 0.02 0.06 -0.01 -0.06 -0.08 0.01 0.00 -0.02 0.07 45 1 0.04 0.09 0.00 0.02 -0.06 -0.01 0.05 -0.00 0.06 46 1 0.04 0.05 0.02 -0.01 -0.07 0.01 0.27 -0.06 0.21 47 1 0.05 0.03 0.03 -0.00 -0.07 -0.01 0.28 -0.15 -0.01 48 1 0.03 0.04 0.02 0.02 -0.08 -0.01 0.39 -0.17 0.05 10 11 12 A A A Frequencies -- 86.8267 108.4005 140.5528 Red. masses -- 6.1383 5.8235 5.6672 Frc consts -- 0.0273 0.0403 0.0660 IR Inten -- 0.0962 0.1234 2.6365 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 -0.00 -0.01 -0.04 0.02 0.06 -0.00 -0.05 2 9 -0.00 -0.11 0.03 -0.01 0.00 -0.10 0.03 0.06 -0.01 3 9 0.00 0.11 -0.06 -0.01 -0.02 -0.09 0.02 0.02 -0.01 4 8 0.00 -0.18 -0.08 0.01 0.04 -0.05 0.01 -0.00 -0.03 5 7 0.16 -0.08 -0.06 -0.01 0.01 -0.07 -0.05 0.01 0.04 6 7 0.10 0.09 0.06 -0.04 -0.08 -0.07 -0.04 0.01 0.03 7 7 0.02 0.19 0.12 0.01 0.06 0.10 -0.04 -0.06 -0.04 8 7 -0.02 0.04 0.03 0.03 0.11 0.11 0.05 -0.08 -0.00 9 7 0.02 -0.03 -0.08 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 0.02 0.25 0.16 -0.03 -0.05 0.03 -0.03 -0.02 -0.02 11 6 0.11 -0.02 -0.02 0.02 0.09 0.03 -0.05 -0.04 -0.00 12 6 0.16 -0.09 -0.03 -0.03 0.04 -0.13 -0.03 -0.03 0.03 13 6 0.05 -0.09 -0.03 -0.01 -0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.02 0.03 0.01 0.01 -0.02 15 6 -0.17 0.02 0.01 0.05 -0.11 0.15 -0.13 0.14 -0.19 16 6 -0.02 0.02 0.02 0.03 0.06 0.07 0.06 -0.08 -0.04 17 6 -0.05 -0.01 0.01 -0.03 -0.03 0.04 0.03 0.05 -0.01 18 6 -0.04 0.02 0.03 -0.01 0.05 0.08 0.02 -0.00 0.02 19 6 -0.00 0.00 -0.04 0.04 -0.02 0.01 0.01 -0.02 0.06 20 6 -0.03 0.03 0.02 -0.04 -0.01 0.09 -0.02 0.01 0.09 21 6 -0.02 0.03 0.03 -0.03 -0.04 0.09 -0.06 0.02 0.09 22 6 -0.01 0.02 0.01 -0.03 -0.08 0.08 -0.08 0.01 0.13 23 6 -0.02 0.02 -0.01 -0.04 -0.08 0.06 -0.07 0.00 0.16 24 6 -0.03 0.03 -0.01 -0.08 -0.09 0.05 -0.05 -0.01 0.17 25 6 -0.04 0.03 0.01 -0.07 -0.06 0.07 -0.02 -0.01 0.13 26 6 0.02 -0.08 -0.03 -0.03 -0.04 -0.09 0.02 0.04 -0.00 27 6 0.02 -0.02 -0.05 -0.04 -0.06 -0.10 0.02 0.04 -0.01 28 6 -0.01 0.03 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.05 -0.00 -0.01 0.08 0.15 -0.02 -0.02 -0.04 -0.05 30 6 -0.05 -0.06 0.01 0.08 0.15 -0.02 -0.01 -0.03 -0.04 31 6 -0.01 -0.09 -0.00 0.01 0.03 -0.07 0.02 0.02 -0.01 32 1 -0.04 0.40 0.26 -0.04 -0.11 0.06 -0.02 -0.02 -0.04 33 1 0.14 -0.13 -0.09 0.04 0.17 0.05 -0.06 -0.05 -0.00 34 1 0.00 -0.15 -0.06 0.07 0.13 -0.00 0.02 -0.02 -0.04 35 1 0.02 0.09 0.06 -0.01 -0.07 -0.01 0.02 0.08 0.11 36 1 -0.06 -0.04 -0.00 -0.06 -0.09 0.01 0.01 0.11 -0.01 37 1 -0.01 0.03 0.04 -0.02 -0.03 0.11 -0.07 0.02 0.07 38 1 0.01 0.02 0.01 -0.02 -0.08 0.08 -0.12 0.03 0.12 39 1 -0.04 0.03 -0.02 -0.09 -0.11 0.03 -0.04 -0.02 0.20 40 1 -0.05 0.03 0.01 -0.09 -0.05 0.07 0.02 -0.02 0.14 41 1 0.05 -0.01 -0.08 -0.07 -0.12 -0.13 0.03 0.06 0.00 42 1 -0.07 0.02 -0.01 0.14 0.24 0.02 -0.04 -0.08 -0.06 43 1 -0.08 -0.08 0.03 0.13 0.23 0.01 -0.02 -0.05 -0.05 44 1 0.15 -0.08 0.03 0.01 0.06 -0.20 -0.05 -0.05 0.05 45 1 0.21 -0.09 -0.02 -0.11 0.09 -0.13 -0.01 -0.07 0.02 46 1 -0.22 -0.07 -0.03 0.06 -0.08 0.24 -0.09 0.12 -0.42 47 1 -0.23 0.10 0.05 0.06 -0.11 0.19 -0.10 0.11 -0.13 48 1 -0.19 0.02 0.01 0.08 -0.21 0.12 -0.31 0.29 -0.15 13 14 15 A A A Frequencies -- 154.7252 161.4050 176.8408 Red. masses -- 8.7771 7.6660 7.6151 Frc consts -- 0.1238 0.1177 0.1403 IR Inten -- 5.3351 0.7999 1.2275 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 0.00 -0.02 0.07 0.07 0.01 -0.04 -0.02 2 9 0.17 0.31 0.08 0.08 0.25 -0.01 -0.18 0.11 -0.12 3 9 0.11 0.18 0.05 0.08 0.12 0.04 0.01 -0.12 0.25 4 8 -0.02 -0.07 -0.08 -0.02 0.01 -0.04 -0.08 -0.01 -0.08 5 7 -0.04 -0.06 0.02 0.02 -0.01 -0.06 0.14 -0.09 -0.07 6 7 -0.04 -0.01 0.03 -0.00 -0.01 -0.03 0.13 -0.00 -0.02 7 7 -0.08 -0.05 -0.03 0.02 0.03 0.03 0.05 0.10 0.04 8 7 0.04 0.18 0.04 -0.07 -0.16 -0.02 0.01 -0.04 -0.06 9 7 0.02 0.17 0.10 -0.02 -0.21 -0.07 0.08 0.04 -0.05 10 6 -0.06 -0.00 0.00 -0.00 0.01 0.02 0.08 0.11 0.04 11 6 -0.07 -0.09 -0.01 0.04 0.01 -0.02 0.10 -0.02 -0.03 12 6 -0.02 -0.10 0.03 0.00 0.02 -0.05 0.07 -0.01 0.03 13 6 -0.01 -0.04 -0.04 -0.03 0.01 -0.03 -0.09 0.02 -0.00 14 6 -0.02 -0.02 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 -0.05 15 6 -0.03 -0.09 0.07 0.08 -0.12 0.14 0.18 -0.06 -0.06 16 6 -0.01 0.05 0.01 -0.03 0.00 0.04 -0.02 -0.08 -0.06 17 6 0.05 0.09 0.04 -0.07 -0.17 -0.01 0.07 0.08 0.00 18 6 0.06 0.17 0.05 -0.08 -0.22 -0.03 0.05 0.05 -0.03 19 6 -0.01 -0.06 -0.02 0.04 0.06 0.04 -0.03 -0.03 0.03 20 6 0.05 0.10 0.02 -0.06 -0.15 -0.01 0.04 0.05 -0.01 21 6 0.04 -0.00 0.01 -0.02 -0.03 0.00 -0.01 0.03 -0.02 22 6 -0.01 -0.14 -0.03 0.04 0.14 0.05 -0.06 -0.03 0.01 23 6 -0.04 -0.16 -0.05 0.07 0.18 0.08 -0.06 -0.06 0.04 24 6 -0.04 -0.12 -0.05 0.07 0.12 0.08 -0.02 -0.04 0.05 25 6 0.00 0.02 -0.02 0.00 -0.05 0.03 0.04 0.01 0.02 26 6 -0.00 0.00 -0.03 -0.04 0.00 -0.05 -0.17 0.07 0.02 27 6 0.01 0.01 -0.03 -0.04 -0.01 -0.05 -0.15 0.03 0.10 28 6 0.01 -0.01 -0.03 -0.01 0.00 -0.04 -0.05 -0.02 0.11 29 6 -0.08 -0.18 -0.12 -0.04 -0.09 -0.10 0.01 -0.01 0.03 30 6 -0.06 -0.14 -0.10 -0.03 -0.06 -0.10 -0.03 0.03 -0.04 31 6 0.03 0.04 -0.02 -0.00 0.05 -0.06 -0.14 0.07 -0.03 32 1 -0.06 0.04 -0.00 -0.02 0.02 0.05 0.05 0.19 0.09 33 1 -0.08 -0.13 -0.02 0.06 0.02 -0.03 0.10 -0.07 -0.05 34 1 0.02 -0.01 -0.05 -0.02 -0.02 -0.05 -0.05 -0.04 -0.09 35 1 -0.01 -0.02 -0.06 -0.03 -0.07 -0.05 -0.08 -0.14 -0.09 36 1 0.05 0.05 0.04 -0.07 -0.17 -0.01 0.09 0.14 0.03 37 1 0.06 0.03 0.04 -0.06 -0.07 -0.02 -0.00 0.05 -0.04 38 1 -0.01 -0.19 -0.03 0.04 0.21 0.05 -0.10 -0.04 0.00 39 1 -0.07 -0.15 -0.08 0.10 0.16 0.10 -0.02 -0.07 0.07 40 1 -0.00 0.07 -0.02 0.00 -0.12 0.03 0.08 0.02 0.03 41 1 0.03 0.05 -0.01 -0.04 0.01 -0.03 -0.20 0.01 0.15 42 1 -0.13 -0.27 -0.15 -0.04 -0.13 -0.12 0.07 -0.04 0.03 43 1 -0.08 -0.18 -0.12 -0.03 -0.06 -0.12 0.01 0.04 -0.12 44 1 -0.05 -0.11 0.10 0.02 0.03 -0.04 0.10 0.06 0.10 45 1 0.04 -0.15 0.02 0.01 0.02 -0.04 0.14 0.00 0.04 46 1 -0.08 -0.13 0.17 0.04 -0.11 0.32 0.21 0.03 0.02 47 1 -0.08 -0.03 0.05 0.05 -0.08 0.10 0.22 -0.15 -0.15 48 1 0.06 -0.16 0.05 0.23 -0.23 0.11 0.25 -0.05 -0.05 16 17 18 A A A Frequencies -- 195.4001 206.4832 225.8305 Red. masses -- 4.7218 4.2591 1.4412 Frc consts -- 0.1062 0.1070 0.0433 IR Inten -- 1.1549 3.8544 0.0854 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.03 -0.04 -0.02 -0.03 -0.03 -0.02 0.02 2 9 0.08 0.03 0.16 -0.02 0.05 -0.08 0.01 -0.01 -0.00 3 9 0.02 0.09 0.06 0.00 -0.00 -0.02 -0.01 0.00 -0.04 4 8 -0.02 0.04 0.11 0.01 0.01 -0.02 -0.02 -0.00 0.03 5 7 0.01 0.04 -0.17 0.02 -0.01 0.01 0.00 0.02 -0.03 6 7 -0.07 -0.04 -0.12 0.03 0.01 0.01 -0.01 0.00 -0.02 7 7 0.08 0.07 0.08 0.00 0.01 -0.00 0.02 0.01 0.01 8 7 -0.00 -0.06 -0.02 -0.05 -0.08 0.09 -0.04 -0.05 -0.02 9 7 0.00 0.02 0.01 -0.07 -0.03 0.16 0.02 0.00 0.02 10 6 -0.02 -0.03 0.03 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 0.10 0.11 -0.06 0.01 -0.01 0.00 0.02 0.02 -0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.02 -0.01 0.03 -0.02 13 6 -0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 14 6 -0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 0.00 0.03 -0.11 0.05 0.06 -0.13 0.01 0.02 -0.05 16 6 -0.00 -0.07 -0.03 -0.00 -0.10 0.01 -0.04 -0.05 -0.02 17 6 0.02 0.06 0.01 -0.09 0.09 0.06 0.00 0.04 0.03 18 6 0.01 0.02 0.00 -0.09 0.01 0.11 -0.01 0.00 0.01 19 6 -0.01 -0.01 -0.01 0.12 -0.02 -0.04 0.02 -0.02 0.01 20 6 0.01 0.02 0.00 -0.08 -0.01 0.12 0.01 0.01 0.01 21 6 0.00 0.01 0.00 0.04 -0.06 0.14 0.02 0.00 0.02 22 6 -0.00 -0.01 -0.00 0.15 -0.04 0.04 0.01 -0.02 0.01 23 6 -0.01 -0.02 -0.01 0.13 -0.00 -0.06 0.01 -0.03 0.01 24 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.00 0.01 -0.00 -0.11 0.01 0.03 0.01 0.01 0.02 26 6 -0.02 -0.11 -0.00 -0.01 0.03 -0.02 0.02 0.02 0.01 27 6 -0.04 -0.15 -0.01 -0.01 0.04 -0.02 0.03 0.03 0.01 28 6 -0.03 -0.05 0.03 0.00 0.02 -0.03 0.01 0.01 -0.01 29 6 -0.04 -0.04 0.06 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.03 -0.04 0.07 0.01 0.02 -0.05 0.00 -0.00 -0.00 31 6 -0.00 -0.05 0.06 -0.00 0.03 -0.04 0.02 0.01 0.00 32 1 -0.07 -0.09 0.12 0.02 0.04 -0.00 -0.01 -0.02 0.02 33 1 0.18 0.18 -0.09 -0.00 -0.03 -0.00 0.04 0.04 -0.02 34 1 -0.06 0.05 0.11 0.04 0.03 -0.01 -0.05 -0.03 0.01 35 1 -0.03 -0.04 0.02 0.00 -0.04 0.05 -0.01 -0.01 -0.03 36 1 0.02 0.12 0.02 -0.12 0.19 0.06 0.02 0.08 0.05 37 1 0.01 0.01 0.01 0.05 -0.13 0.24 0.02 0.00 0.03 38 1 -0.00 -0.02 -0.00 0.24 -0.08 0.05 0.01 -0.02 0.01 39 1 -0.01 -0.01 -0.01 -0.04 0.05 -0.19 -0.00 -0.01 0.00 40 1 -0.00 0.02 -0.00 -0.20 0.03 0.02 0.01 0.01 0.02 41 1 -0.05 -0.17 -0.02 -0.00 0.04 -0.02 0.04 0.04 0.01 42 1 -0.02 0.01 0.08 0.01 -0.01 -0.06 -0.02 -0.02 -0.02 43 1 -0.02 0.00 0.10 0.01 0.01 -0.06 -0.01 -0.01 -0.00 44 1 0.02 0.13 -0.28 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 -0.12 0.26 -0.12 0.03 -0.03 0.01 -0.02 0.05 -0.01 46 1 0.16 0.18 -0.35 0.22 0.22 -0.39 -0.27 -0.28 0.31 47 1 0.16 -0.15 0.05 0.22 -0.14 -0.00 -0.26 0.29 -0.46 48 1 -0.29 0.10 -0.09 -0.24 0.19 -0.09 0.57 0.05 -0.02 19 20 21 A A A Frequencies -- 232.8622 258.5281 279.1787 Red. masses -- 3.6245 5.7170 7.7684 Frc consts -- 0.1158 0.2251 0.3567 IR Inten -- 1.0877 0.0519 0.8651 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 0.00 0.03 -0.04 -0.12 0.11 -0.11 2 9 0.05 -0.02 -0.03 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.12 -0.06 -0.14 -0.02 0.02 0.04 0.02 4 8 -0.06 -0.02 0.05 -0.07 -0.09 -0.04 -0.11 -0.06 0.01 5 7 0.02 -0.01 0.02 -0.01 -0.07 -0.18 0.00 -0.04 0.04 6 7 0.03 0.01 0.01 -0.09 -0.07 -0.10 0.02 -0.01 0.03 7 7 0.01 0.01 -0.01 -0.00 0.02 0.05 -0.04 -0.01 -0.01 8 7 -0.09 -0.05 -0.05 0.01 0.07 0.01 -0.07 0.23 -0.04 9 7 0.04 0.04 -0.04 0.02 -0.04 0.03 0.16 -0.12 0.12 10 6 0.02 0.02 -0.00 -0.08 -0.01 0.04 -0.00 0.01 -0.01 11 6 0.01 -0.01 0.01 0.04 -0.02 -0.10 -0.04 -0.04 0.02 12 6 0.00 0.01 0.02 -0.03 -0.02 -0.07 -0.00 -0.01 0.02 13 6 -0.03 0.02 0.01 -0.03 -0.02 -0.03 -0.04 0.03 -0.02 14 6 -0.07 -0.01 -0.01 -0.03 -0.01 -0.04 -0.06 0.09 -0.08 15 6 0.12 0.01 -0.03 -0.03 -0.08 0.04 0.14 0.09 -0.07 16 6 -0.12 -0.03 0.00 0.01 0.05 -0.01 -0.09 0.18 -0.06 17 6 0.03 -0.00 0.08 -0.02 -0.01 -0.04 -0.09 -0.02 -0.14 18 6 0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.04 0.07 -0.06 19 6 -0.05 -0.03 0.02 0.04 0.01 0.03 0.15 -0.06 0.17 20 6 0.05 0.03 -0.04 -0.01 -0.02 0.00 0.02 -0.02 -0.05 21 6 0.01 0.05 -0.04 0.01 -0.04 0.01 0.07 -0.07 -0.03 22 6 -0.05 -0.00 -0.01 0.03 -0.00 0.01 0.08 -0.03 0.03 23 6 -0.06 -0.05 0.02 0.04 0.01 0.03 0.13 -0.04 0.14 24 6 0.00 -0.02 0.03 0.01 -0.01 0.02 0.07 -0.06 0.12 25 6 0.06 0.03 -0.01 -0.01 -0.03 0.02 0.07 -0.08 0.06 26 6 0.05 0.02 -0.01 0.07 0.13 0.06 -0.01 -0.04 -0.02 27 6 0.07 0.06 -0.01 0.18 0.32 0.16 -0.05 -0.14 -0.04 28 6 0.03 0.03 -0.04 0.06 0.10 0.07 -0.02 -0.05 -0.01 29 6 0.01 0.01 -0.04 -0.03 -0.04 0.02 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.02 31 6 0.05 0.00 -0.02 0.03 0.07 0.06 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.01 -0.14 0.00 0.14 0.01 0.04 -0.03 33 1 -0.00 -0.02 0.01 0.11 -0.00 -0.15 -0.07 -0.07 0.03 34 1 -0.13 -0.06 0.02 -0.06 -0.04 -0.01 -0.18 -0.05 0.01 35 1 -0.08 -0.05 -0.06 -0.05 -0.04 -0.04 -0.06 0.05 -0.18 36 1 0.10 0.01 0.12 -0.04 -0.04 -0.06 -0.13 -0.12 -0.18 37 1 0.02 0.08 -0.07 0.00 -0.05 0.02 0.07 -0.09 -0.01 38 1 -0.09 -0.00 -0.02 0.02 0.01 0.01 0.01 0.03 0.02 39 1 0.01 -0.03 0.07 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.10 0.03 0.00 -0.00 -0.05 0.02 0.16 -0.13 0.07 41 1 0.09 0.07 -0.02 0.22 0.40 0.20 -0.07 -0.18 -0.05 42 1 -0.01 -0.02 -0.05 -0.13 -0.23 -0.07 0.04 0.07 0.06 43 1 0.00 -0.02 -0.02 -0.05 -0.08 -0.01 0.01 0.02 0.03 44 1 0.01 0.03 0.04 -0.03 -0.03 -0.09 0.02 0.03 0.04 45 1 0.01 -0.00 0.02 0.02 0.06 -0.04 -0.02 -0.04 0.00 46 1 0.40 0.34 -0.26 0.07 0.04 -0.04 0.20 0.21 0.01 47 1 0.40 -0.33 0.17 0.06 -0.16 0.23 0.21 -0.03 -0.16 48 1 -0.25 0.03 -0.03 -0.22 -0.15 0.02 0.21 0.10 -0.06 22 23 24 A A A Frequencies -- 287.8035 295.2200 311.5972 Red. masses -- 5.7781 4.5621 7.0560 Frc consts -- 0.2820 0.2343 0.4036 IR Inten -- 0.3677 0.7144 4.3588 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.08 0.10 -0.04 -0.08 -0.08 0.03 0.01 -0.05 2 9 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.00 0.05 -0.08 3 9 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.10 4 8 -0.01 -0.02 -0.03 -0.04 0.02 0.06 0.02 0.25 0.30 5 7 0.00 -0.07 -0.04 0.01 0.09 0.08 0.12 -0.30 -0.05 6 7 -0.02 -0.05 -0.02 0.04 0.08 0.05 0.13 -0.15 -0.03 7 7 -0.04 0.00 0.01 0.06 -0.00 -0.03 -0.14 0.05 0.02 8 7 0.07 0.18 0.07 -0.02 -0.03 -0.06 0.02 0.00 -0.00 9 7 -0.11 -0.09 -0.08 0.01 -0.09 0.01 0.00 -0.00 0.00 10 6 -0.04 0.00 0.01 0.07 0.01 -0.02 -0.02 0.09 0.02 11 6 -0.02 -0.05 -0.02 0.03 0.07 0.05 -0.05 -0.23 -0.03 12 6 -0.00 -0.03 -0.01 0.00 0.05 0.03 -0.06 0.04 0.01 13 6 -0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.05 0.04 0.06 14 6 -0.00 0.02 0.01 -0.04 -0.03 -0.03 -0.00 0.00 0.01 15 6 0.13 0.12 -0.12 -0.14 -0.16 0.12 -0.08 -0.01 0.03 16 6 0.01 0.04 0.04 -0.04 -0.05 -0.05 0.02 -0.00 -0.01 17 6 0.10 0.10 0.11 0.07 0.25 0.03 0.00 0.01 -0.03 18 6 0.08 0.11 0.04 0.03 0.09 -0.02 0.01 0.00 -0.01 19 6 0.01 0.21 -0.01 0.06 0.08 0.06 0.00 -0.00 0.01 20 6 -0.02 -0.10 -0.03 0.00 -0.04 -0.04 0.01 -0.00 -0.01 21 6 -0.11 -0.16 -0.05 -0.03 -0.10 -0.05 0.00 -0.00 -0.01 22 6 -0.05 0.03 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 23 6 0.03 0.21 -0.01 0.06 0.08 0.05 0.00 -0.00 0.00 24 6 -0.01 0.00 -0.01 0.02 -0.02 0.03 0.00 -0.00 0.00 25 6 -0.07 -0.17 -0.05 -0.01 -0.11 -0.01 0.01 -0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 -0.00 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.01 0.02 28 6 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.02 32 1 -0.05 0.04 0.04 0.10 -0.03 -0.07 -0.04 0.29 0.06 33 1 -0.02 -0.07 -0.04 0.01 0.09 0.07 -0.12 -0.36 -0.05 34 1 0.04 0.05 0.01 -0.10 -0.04 0.03 -0.09 0.19 0.26 35 1 -0.01 0.01 0.01 -0.05 -0.04 -0.04 -0.00 0.02 0.03 36 1 0.13 0.04 0.11 0.09 0.38 0.07 -0.01 0.02 -0.04 37 1 -0.17 -0.24 -0.09 -0.06 -0.17 -0.06 0.00 -0.00 -0.01 38 1 -0.06 0.03 -0.02 -0.05 0.01 -0.01 -0.00 0.01 -0.00 39 1 0.00 -0.01 0.03 0.02 -0.04 0.05 0.01 -0.01 0.01 40 1 -0.12 -0.26 -0.06 0.01 -0.17 -0.01 0.02 -0.00 -0.00 41 1 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.03 0.01 0.03 42 1 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 44 1 0.00 -0.02 -0.01 0.01 0.06 0.03 0.13 0.24 -0.08 45 1 -0.00 -0.02 -0.01 -0.02 0.04 0.03 -0.21 0.12 0.01 46 1 0.10 0.10 -0.07 -0.11 -0.13 0.10 -0.13 -0.08 0.06 47 1 0.10 0.09 -0.39 -0.11 -0.13 0.37 -0.13 0.06 0.04 48 1 0.32 0.29 -0.07 -0.31 -0.35 0.06 -0.04 -0.04 0.02 25 26 27 A A A Frequencies -- 331.9617 344.9413 387.7783 Red. masses -- 7.3960 8.7639 4.7314 Frc consts -- 0.4802 0.6144 0.4192 IR Inten -- 3.5908 4.2562 2.5774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.08 0.07 -0.02 -0.00 -0.01 -0.06 -0.07 2 9 0.02 -0.06 0.11 0.18 -0.22 0.28 -0.02 -0.08 -0.02 3 9 0.05 -0.09 0.13 0.08 -0.08 0.07 0.03 0.06 0.00 4 8 0.33 0.29 -0.17 -0.22 0.15 -0.17 -0.01 -0.02 -0.06 5 7 0.01 -0.05 -0.04 0.05 -0.07 0.08 -0.02 -0.04 -0.09 6 7 -0.01 -0.05 -0.03 0.10 0.00 0.06 -0.07 -0.06 -0.07 7 7 -0.03 0.01 0.02 -0.04 0.01 -0.03 -0.03 -0.00 0.04 8 7 -0.11 0.00 -0.04 0.04 -0.07 -0.02 -0.02 -0.14 -0.03 9 7 0.05 -0.03 0.02 -0.03 0.02 0.00 0.01 0.01 -0.00 10 6 -0.03 -0.00 0.01 0.05 0.06 -0.01 -0.07 -0.03 0.03 11 6 -0.01 -0.04 -0.03 -0.03 -0.07 0.05 -0.00 -0.03 -0.07 12 6 0.02 -0.05 -0.02 -0.06 0.12 0.01 0.03 -0.05 0.08 13 6 0.10 0.00 -0.05 -0.20 0.16 -0.11 0.01 0.06 0.03 14 6 0.09 -0.03 -0.02 -0.13 0.03 -0.02 0.01 0.17 0.11 15 6 -0.10 -0.02 -0.04 0.01 -0.02 0.04 0.07 0.17 0.20 16 6 -0.11 0.01 -0.01 0.04 -0.03 -0.01 0.02 0.02 0.03 17 6 -0.02 0.07 0.05 0.03 -0.02 -0.00 0.02 0.16 0.03 18 6 -0.04 0.02 -0.02 0.02 -0.03 -0.00 -0.02 -0.03 -0.00 19 6 0.02 -0.01 0.06 0.01 -0.00 -0.05 -0.02 -0.03 0.01 20 6 0.01 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.02 -0.01 -0.06 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 -0.00 0.00 -0.02 0.02 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.01 0.04 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 0.00 0.00 25 6 0.04 -0.02 -0.01 -0.06 0.03 0.03 0.03 0.01 -0.01 26 6 -0.00 0.02 -0.04 -0.02 0.06 -0.12 0.03 0.07 0.03 27 6 -0.02 0.05 -0.03 -0.00 0.02 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.02 0.02 0.01 -0.05 -0.03 -0.09 -0.04 29 6 -0.01 0.02 -0.02 0.02 0.02 -0.07 -0.03 -0.09 -0.04 30 6 -0.03 0.01 -0.00 -0.03 0.05 -0.09 0.05 0.08 0.03 31 6 -0.03 0.00 0.00 0.01 0.02 -0.09 0.06 0.10 0.04 32 1 -0.05 0.03 0.04 0.07 0.13 -0.05 -0.11 -0.02 0.08 33 1 0.00 -0.06 -0.04 -0.09 -0.13 0.07 0.04 -0.03 -0.10 34 1 0.49 0.26 -0.17 -0.10 0.18 -0.15 0.03 -0.05 -0.07 35 1 0.17 0.07 -0.08 -0.26 -0.13 0.06 0.01 0.18 0.15 36 1 0.03 0.09 0.09 0.03 0.00 0.00 0.02 0.30 0.06 37 1 0.02 -0.01 -0.07 -0.01 -0.01 0.11 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.03 0.07 -0.03 0.04 0.00 0.05 -0.01 39 1 0.03 -0.02 0.05 -0.05 0.03 -0.06 0.02 0.01 0.02 40 1 0.09 -0.05 -0.00 -0.11 0.06 0.02 0.05 0.03 -0.00 41 1 0.00 0.07 -0.05 -0.01 0.02 -0.04 -0.04 -0.08 -0.03 42 1 -0.04 0.04 -0.02 0.03 0.02 -0.06 -0.05 -0.14 -0.06 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.06 0.09 0.03 44 1 -0.01 -0.07 0.03 0.06 0.30 0.07 -0.09 -0.10 0.26 45 1 0.07 -0.11 -0.03 -0.15 0.03 -0.04 0.25 -0.13 0.09 46 1 -0.11 -0.10 -0.17 -0.00 0.02 0.19 0.10 0.25 0.28 47 1 -0.12 0.04 0.08 0.01 -0.04 -0.02 0.11 0.12 0.22 48 1 -0.23 -0.01 -0.04 0.13 -0.09 0.02 0.10 0.09 0.17 28 29 30 A A A Frequencies -- 394.9809 408.5445 408.7415 Red. masses -- 5.8235 3.0980 5.2927 Frc consts -- 0.5353 0.3047 0.5210 IR Inten -- 2.7351 0.6276 4.0684 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.01 -0.02 2 9 0.06 0.12 0.05 0.02 -0.01 -0.01 0.09 -0.05 -0.02 3 9 -0.05 -0.10 -0.04 -0.00 -0.02 0.05 -0.01 -0.08 0.22 4 8 0.00 -0.04 -0.04 0.00 -0.03 0.04 0.01 -0.13 0.17 5 7 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 0.04 6 7 -0.01 -0.02 0.00 0.01 0.00 0.01 0.01 -0.00 0.03 7 7 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 8 7 -0.01 -0.08 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 9 7 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 10 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.03 -0.03 0.00 -0.01 -0.00 0.01 -0.03 -0.02 0.02 12 6 0.01 0.01 -0.04 -0.00 0.01 -0.03 0.00 0.02 -0.10 13 6 0.02 0.01 0.00 0.02 -0.02 0.00 0.08 -0.06 0.02 14 6 0.01 0.11 0.08 0.01 -0.00 0.00 0.05 0.02 0.03 15 6 0.07 0.14 0.11 0.00 0.00 -0.00 0.02 0.03 0.02 16 6 0.02 0.02 0.03 0.00 0.00 0.01 0.01 0.01 0.02 17 6 0.00 0.11 0.02 -0.01 0.00 0.01 -0.02 0.04 0.03 18 6 -0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.03 19 6 -0.02 -0.03 0.01 -0.02 -0.01 0.00 -0.03 -0.01 0.02 20 6 0.00 -0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.03 -0.03 21 6 0.01 0.00 -0.03 -0.09 -0.18 -0.03 0.05 0.08 -0.03 22 6 0.00 0.02 -0.01 0.09 0.19 0.01 -0.04 -0.06 -0.02 23 6 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 24 6 0.02 0.00 0.00 -0.08 -0.18 -0.02 0.06 0.08 0.01 25 6 0.03 0.01 -0.01 0.10 0.18 0.01 -0.00 -0.09 -0.03 26 6 -0.04 -0.09 -0.03 0.01 -0.01 -0.00 0.04 -0.03 -0.01 27 6 0.02 0.03 0.01 -0.01 0.03 -0.02 -0.05 0.10 -0.10 28 6 0.08 0.16 0.07 -0.03 0.02 -0.03 -0.14 0.10 -0.10 29 6 0.12 0.23 0.11 -0.03 0.02 -0.05 -0.11 0.09 -0.19 30 6 -0.12 -0.23 -0.09 -0.00 0.03 -0.01 -0.03 0.09 -0.04 31 6 -0.12 -0.23 -0.09 0.02 0.01 -0.01 0.08 0.01 -0.05 32 1 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.03 33 1 -0.04 -0.04 0.00 -0.02 -0.01 0.01 -0.06 -0.04 0.04 34 1 0.04 -0.02 -0.03 -0.04 -0.03 0.04 -0.16 -0.14 0.14 35 1 0.03 0.14 0.11 0.02 0.00 0.00 0.08 0.05 0.03 36 1 -0.00 0.20 0.04 -0.01 0.04 0.01 -0.04 0.06 0.01 37 1 0.01 0.01 -0.04 -0.20 -0.40 -0.05 0.10 0.19 -0.05 38 1 0.00 0.05 -0.01 0.18 0.39 0.03 -0.09 -0.12 -0.03 39 1 0.02 0.01 0.02 -0.19 -0.40 -0.03 0.12 0.18 0.05 40 1 0.06 0.03 -0.01 0.21 0.38 0.03 -0.02 -0.16 -0.03 41 1 0.01 0.00 -0.00 0.02 0.04 -0.06 0.06 0.13 -0.24 42 1 0.20 0.39 0.18 -0.05 0.01 -0.05 -0.17 0.08 -0.21 43 1 -0.16 -0.30 -0.12 -0.02 0.03 0.03 -0.10 0.10 0.10 44 1 0.04 0.01 -0.10 0.03 0.01 -0.10 0.11 0.03 -0.35 45 1 -0.07 0.03 -0.04 -0.07 0.05 -0.03 -0.25 0.16 -0.10 46 1 0.09 0.19 0.16 0.00 -0.01 -0.02 0.02 0.02 -0.00 47 1 0.09 0.09 0.07 -0.00 0.01 -0.01 0.01 0.04 0.02 48 1 0.11 0.12 0.11 -0.00 0.01 -0.00 0.01 0.06 0.03 31 32 33 A A A Frequencies -- 417.4717 437.7559 450.2452 Red. masses -- 2.5599 5.2978 10.8947 Frc consts -- 0.2629 0.5981 1.3013 IR Inten -- 3.4238 1.2656 1.9283 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.00 0.00 0.02 -0.06 0.01 -0.01 0.00 2 9 0.07 -0.03 -0.01 0.01 -0.01 0.03 -0.29 0.06 0.22 3 9 -0.02 -0.02 0.04 0.02 0.01 -0.05 0.37 -0.15 -0.13 4 8 -0.02 0.05 0.11 -0.06 0.03 -0.02 -0.03 -0.05 0.21 5 7 -0.02 0.02 -0.08 0.00 0.02 -0.00 -0.00 -0.00 -0.01 6 7 -0.05 -0.00 -0.06 0.01 0.02 -0.00 -0.01 -0.01 -0.01 7 7 0.04 0.01 0.04 0.03 0.01 0.00 -0.00 -0.00 0.00 8 7 0.01 0.03 -0.00 0.01 0.08 0.23 -0.01 -0.01 0.00 9 7 -0.01 -0.01 0.00 0.03 0.06 -0.05 -0.01 -0.00 -0.00 10 6 -0.02 -0.03 0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 11 6 0.04 0.04 -0.05 0.02 0.02 0.00 -0.00 0.00 -0.00 12 6 0.03 -0.09 0.17 -0.02 -0.00 0.06 0.02 -0.03 -0.00 13 6 -0.03 0.02 0.03 -0.08 0.01 -0.00 0.05 -0.01 -0.01 14 6 -0.02 -0.02 -0.02 0.00 -0.12 0.05 0.02 0.02 -0.01 15 6 -0.02 -0.03 -0.02 -0.02 -0.05 -0.08 -0.00 0.01 0.01 16 6 -0.01 -0.01 -0.01 0.06 -0.05 0.09 -0.00 0.02 -0.00 17 6 0.00 -0.04 -0.02 -0.13 0.09 0.09 0.01 -0.00 0.01 18 6 0.01 0.02 -0.00 -0.10 -0.02 0.14 0.00 0.00 0.01 19 6 0.02 0.02 -0.00 -0.16 -0.11 0.06 0.00 0.01 -0.00 20 6 0.00 0.02 0.01 0.02 -0.18 -0.10 0.01 0.01 0.01 21 6 -0.01 -0.01 0.01 0.06 0.00 -0.12 0.00 -0.00 0.01 22 6 -0.00 -0.01 0.01 0.01 0.10 -0.05 -0.00 -0.01 0.00 23 6 0.01 0.01 -0.00 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 24 6 -0.01 -0.01 -0.00 0.12 0.05 0.02 -0.00 -0.01 -0.00 25 6 -0.01 0.00 0.01 0.13 -0.05 -0.08 0.00 -0.00 0.00 26 6 0.01 0.02 0.01 -0.04 0.00 -0.02 -0.05 0.07 -0.06 27 6 -0.05 -0.01 -0.04 0.00 0.01 0.02 -0.07 0.12 -0.23 28 6 -0.03 0.05 -0.02 0.03 -0.02 0.00 0.22 0.01 -0.29 29 6 0.02 0.10 -0.05 0.02 -0.03 -0.01 0.03 0.02 -0.06 30 6 -0.04 -0.04 -0.08 0.02 0.02 -0.03 -0.01 -0.05 0.08 31 6 0.02 -0.02 -0.06 -0.02 0.01 -0.02 -0.24 0.08 0.14 32 1 -0.04 -0.08 0.06 0.02 -0.01 0.00 -0.01 -0.02 0.00 33 1 0.11 0.09 -0.07 0.03 0.04 0.00 0.00 0.01 -0.00 34 1 -0.10 -0.01 0.07 0.10 0.23 0.08 -0.30 -0.16 0.13 35 1 -0.03 -0.04 -0.02 -0.06 -0.18 0.11 0.03 0.02 -0.01 36 1 0.00 -0.07 -0.03 -0.26 0.09 0.02 0.00 0.00 0.00 37 1 -0.01 -0.02 0.01 0.08 0.13 -0.22 -0.00 -0.00 0.00 38 1 -0.00 -0.03 0.01 0.02 0.25 -0.05 -0.00 -0.02 0.00 39 1 -0.02 -0.03 -0.01 0.21 0.15 0.12 -0.00 -0.01 0.00 40 1 -0.02 -0.01 0.00 0.23 0.02 -0.07 -0.00 -0.01 -0.00 41 1 -0.04 -0.06 -0.10 -0.01 0.03 0.06 -0.15 0.08 -0.12 42 1 0.06 0.14 -0.03 0.04 -0.05 -0.01 -0.27 0.18 -0.05 43 1 -0.08 -0.09 -0.07 0.06 0.05 -0.06 0.05 -0.06 -0.07 44 1 -0.19 -0.16 0.57 -0.06 0.00 0.18 -0.02 -0.05 0.07 45 1 0.49 -0.30 0.17 0.11 -0.06 0.06 0.08 -0.09 -0.01 46 1 -0.03 -0.04 -0.02 -0.05 -0.12 -0.16 -0.00 0.00 0.01 47 1 -0.03 -0.02 -0.02 -0.06 -0.02 -0.19 -0.00 0.02 0.02 48 1 -0.02 -0.03 -0.02 0.00 0.11 -0.03 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 472.1639 483.7550 539.7054 Red. masses -- 5.5863 3.3098 6.5143 Frc consts -- 0.7338 0.4564 1.1180 IR Inten -- 3.0430 3.2946 12.8727 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.06 -0.01 0.01 -0.00 0.13 -0.04 0.06 2 9 0.02 0.00 0.02 -0.02 -0.04 -0.01 -0.00 0.02 -0.04 3 9 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.03 -0.02 0.01 4 8 -0.01 0.00 -0.03 -0.01 -0.03 -0.04 -0.02 -0.01 -0.05 5 7 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 8 7 -0.03 -0.11 0.09 -0.02 -0.01 0.04 0.02 -0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.02 0.20 -0.12 0.16 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 12 6 -0.00 0.00 0.01 -0.02 0.05 -0.02 -0.02 0.02 0.03 13 6 -0.03 -0.00 0.02 0.02 0.02 0.02 -0.03 -0.00 0.04 14 6 0.01 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.02 0.03 15 6 0.01 0.04 0.03 -0.01 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.02 -0.09 0.06 0.01 -0.02 0.01 0.02 -0.06 -0.00 17 6 -0.12 -0.09 -0.00 -0.04 -0.01 0.02 -0.07 -0.01 0.06 18 6 -0.05 0.03 0.10 -0.02 0.00 0.04 -0.10 0.05 -0.04 19 6 0.07 0.29 0.08 -0.00 0.05 0.02 0.14 -0.07 0.20 20 6 0.18 0.23 -0.02 0.04 0.03 -0.00 -0.15 0.09 -0.14 21 6 0.06 0.04 -0.06 0.02 0.01 -0.02 -0.08 0.06 -0.19 22 6 -0.09 -0.15 -0.05 -0.01 -0.02 -0.01 -0.05 0.04 -0.20 23 6 0.02 0.06 0.00 -0.00 0.01 -0.00 0.06 -0.04 0.04 24 6 -0.02 -0.19 -0.02 0.01 -0.03 -0.00 -0.15 0.07 -0.04 25 6 0.10 0.01 -0.05 0.03 -0.00 -0.01 -0.16 0.10 -0.07 26 6 -0.05 -0.05 -0.02 0.10 0.18 0.08 0.03 -0.02 0.05 27 6 0.01 0.05 0.02 -0.07 -0.13 -0.05 -0.01 0.01 -0.04 28 6 0.00 -0.02 -0.01 0.04 0.07 0.04 -0.00 0.02 -0.05 29 6 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.02 0.03 -0.02 30 6 0.04 0.05 0.00 -0.07 -0.14 -0.06 0.02 -0.04 0.06 31 6 -0.03 -0.05 -0.04 0.11 0.20 0.09 0.04 -0.03 0.06 32 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.01 34 1 0.10 0.10 0.02 -0.02 -0.10 -0.07 0.28 0.36 0.15 35 1 -0.02 -0.04 0.16 0.02 -0.04 -0.01 -0.06 -0.03 0.07 36 1 -0.20 -0.05 -0.04 -0.06 -0.00 0.01 -0.06 -0.05 0.05 37 1 -0.03 -0.09 -0.13 0.00 -0.01 -0.03 -0.05 0.06 -0.11 38 1 -0.22 -0.36 -0.07 -0.03 -0.05 -0.01 -0.21 0.12 -0.22 39 1 -0.11 -0.42 0.02 -0.00 -0.07 0.01 -0.21 0.11 -0.21 40 1 0.06 -0.13 -0.05 0.03 -0.02 -0.01 -0.11 0.06 -0.06 41 1 0.06 0.14 0.07 -0.23 -0.44 -0.18 0.03 0.01 -0.11 42 1 0.01 -0.03 -0.02 -0.00 -0.02 -0.00 -0.10 0.07 -0.02 43 1 0.10 0.16 0.03 -0.26 -0.49 -0.22 -0.03 -0.06 0.13 44 1 -0.01 0.01 0.02 0.06 0.08 -0.19 -0.00 0.03 -0.01 45 1 0.01 -0.00 0.01 -0.18 0.17 -0.01 -0.04 0.08 0.05 46 1 0.01 0.03 0.00 -0.03 -0.07 -0.05 0.01 0.03 0.03 47 1 0.01 0.03 -0.04 -0.03 -0.01 0.04 0.01 -0.03 -0.03 48 1 0.04 0.13 0.06 -0.06 -0.04 -0.01 0.02 0.02 0.02 37 38 39 A A A Frequencies -- 548.0291 565.9318 570.7848 Red. masses -- 4.2270 6.1542 4.3813 Frc consts -- 0.7480 1.1613 0.8410 IR Inten -- 14.5052 5.6401 6.9104 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.04 -0.03 0.01 -0.01 -0.01 0.02 -0.03 0.01 2 9 0.00 0.05 -0.11 0.00 0.00 -0.00 -0.00 0.02 -0.03 3 9 0.07 -0.04 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.02 4 8 -0.05 0.03 -0.13 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 5 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 7 7 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.03 0.02 -0.02 0.00 0.02 0.03 -0.02 0.02 0.00 9 7 -0.04 0.04 -0.04 -0.10 -0.04 0.10 -0.03 -0.09 -0.06 10 6 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 6 -0.05 0.07 0.08 -0.00 -0.00 0.00 -0.00 0.01 0.01 13 6 -0.07 0.01 0.08 -0.01 -0.00 0.00 0.00 0.03 -0.03 14 6 -0.09 -0.02 0.03 -0.00 -0.02 0.01 0.00 0.03 -0.08 15 6 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 16 6 -0.03 -0.08 -0.01 0.01 0.02 0.02 0.02 0.10 -0.01 17 6 0.02 -0.01 -0.05 -0.01 0.04 0.03 0.01 0.05 0.03 18 6 0.04 0.01 -0.00 -0.03 -0.05 -0.00 -0.03 -0.08 -0.01 19 6 -0.05 -0.02 -0.06 0.37 0.07 -0.35 -0.00 0.30 0.16 20 6 0.04 -0.02 0.04 0.01 -0.11 -0.10 -0.09 -0.13 0.04 21 6 0.01 -0.03 0.05 0.07 0.04 -0.07 0.02 0.07 0.06 22 6 0.02 0.00 0.06 -0.12 0.00 0.15 0.03 -0.06 -0.06 23 6 -0.01 0.03 -0.01 -0.15 -0.10 0.10 -0.07 -0.21 -0.07 24 6 0.04 -0.01 0.01 -0.15 0.02 0.13 0.05 -0.06 -0.06 25 6 0.04 -0.04 0.02 0.07 0.05 -0.07 0.02 0.08 0.05 26 6 0.08 -0.06 0.11 -0.00 -0.01 0.00 0.05 0.01 0.00 27 6 0.01 0.03 -0.09 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 28 6 -0.03 0.03 -0.12 0.00 0.01 -0.00 -0.03 -0.04 -0.03 29 6 -0.07 0.07 -0.03 -0.00 0.00 -0.00 -0.03 0.02 0.03 30 6 0.04 -0.10 0.18 0.00 -0.00 0.01 -0.02 -0.02 0.05 31 6 0.08 -0.12 0.13 0.01 0.00 0.01 0.00 -0.05 0.02 32 1 -0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 34 1 0.36 0.37 0.07 0.06 0.11 0.05 -0.09 -0.07 -0.06 35 1 -0.12 -0.04 0.05 -0.01 -0.02 0.01 -0.00 0.01 -0.10 36 1 0.03 -0.05 -0.05 -0.03 0.04 0.02 0.02 0.09 0.05 37 1 -0.01 -0.05 0.03 0.14 0.30 -0.21 0.20 0.37 0.14 38 1 0.05 -0.03 0.06 -0.16 0.26 0.15 0.26 0.19 -0.02 39 1 0.05 -0.03 0.06 -0.02 0.16 0.28 0.17 0.23 -0.09 40 1 0.00 -0.05 0.01 0.31 0.18 -0.03 0.11 0.43 0.07 41 1 0.12 0.07 -0.24 -0.00 -0.01 -0.01 0.08 0.04 -0.02 42 1 -0.26 0.23 -0.00 -0.02 -0.01 -0.01 -0.02 0.13 0.07 43 1 -0.06 -0.10 0.38 -0.01 -0.02 0.01 -0.01 0.03 0.12 44 1 -0.02 0.09 0.03 -0.01 -0.00 0.01 -0.02 0.02 0.06 45 1 -0.07 0.15 0.11 0.00 0.00 0.01 0.04 -0.04 -0.00 46 1 0.02 0.06 0.06 -0.00 -0.02 -0.03 -0.01 -0.04 -0.02 47 1 0.02 -0.06 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 48 1 0.04 -0.00 0.01 -0.00 0.02 -0.00 -0.02 -0.09 -0.06 40 41 42 A A A Frequencies -- 579.9780 589.8102 600.7390 Red. masses -- 2.8740 4.7779 1.4136 Frc consts -- 0.5696 0.9793 0.3006 IR Inten -- 6.7233 4.4429 153.6061 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.10 -0.05 0.00 -0.01 0.00 0.01 2 9 -0.01 -0.01 -0.02 -0.02 0.04 -0.07 -0.01 -0.00 0.02 3 9 -0.02 -0.04 -0.01 0.00 -0.03 0.06 -0.00 0.02 0.01 4 8 0.01 0.04 0.04 -0.05 0.08 0.02 -0.02 -0.06 0.03 5 7 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 6 7 0.01 0.04 0.03 0.00 0.01 0.02 -0.00 -0.00 0.00 7 7 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 0.03 0.00 -0.02 -0.12 -0.04 0.05 -0.00 -0.01 -0.01 9 7 -0.01 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 0.00 -0.01 10 6 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.03 0.03 -0.01 0.01 0.02 -0.00 -0.00 -0.00 12 6 0.02 -0.09 -0.07 0.03 -0.06 -0.07 0.02 -0.03 -0.02 13 6 -0.04 -0.07 -0.06 -0.00 0.05 -0.16 0.03 0.00 -0.01 14 6 -0.09 0.00 0.04 -0.03 0.08 -0.15 -0.01 0.03 -0.04 15 6 0.00 0.05 0.03 -0.00 -0.02 -0.05 -0.01 -0.00 -0.00 16 6 -0.01 -0.03 0.01 0.01 0.18 -0.01 0.00 -0.02 -0.03 17 6 0.02 0.01 -0.03 -0.09 0.01 0.11 0.00 0.00 0.00 18 6 0.02 -0.00 -0.02 -0.10 -0.07 0.06 -0.01 -0.02 -0.01 19 6 -0.01 0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.01 -0.00 20 6 -0.02 -0.03 0.01 0.07 0.07 -0.01 0.01 0.00 0.01 21 6 -0.01 0.01 0.02 0.05 -0.02 -0.01 0.01 -0.00 0.01 22 6 0.01 -0.01 -0.01 -0.01 -0.02 0.05 0.01 -0.01 0.01 23 6 -0.01 -0.04 -0.02 0.03 0.10 0.03 0.00 0.00 -0.00 24 6 0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 25 6 0.00 0.01 0.02 0.03 -0.02 -0.03 0.01 -0.00 0.00 26 6 -0.05 -0.13 -0.06 0.10 -0.03 -0.07 0.03 0.07 0.00 27 6 -0.00 -0.04 -0.02 0.11 -0.05 -0.03 0.01 0.00 0.01 28 6 0.10 0.20 0.09 -0.00 0.01 0.01 -0.04 -0.08 -0.02 29 6 -0.04 -0.05 -0.01 -0.09 0.00 0.10 0.02 0.02 0.02 30 6 0.00 0.02 0.02 -0.07 -0.01 0.11 -0.03 -0.00 -0.04 31 6 0.06 0.10 0.05 0.03 -0.03 0.05 -0.02 0.02 -0.03 32 1 0.04 -0.02 -0.03 0.02 -0.00 -0.02 -0.00 0.01 0.00 33 1 -0.01 0.06 0.06 -0.02 0.02 0.04 -0.00 -0.01 -0.01 34 1 0.20 0.46 0.25 -0.17 0.05 -0.01 0.37 0.75 0.44 35 1 -0.08 0.02 0.07 -0.03 0.06 -0.18 -0.01 0.03 -0.03 36 1 0.04 -0.01 -0.02 -0.17 0.24 0.11 0.01 0.02 0.01 37 1 0.03 0.06 0.04 -0.06 -0.20 -0.06 0.00 -0.02 0.01 38 1 0.06 0.04 -0.00 -0.13 -0.21 0.03 0.01 -0.03 0.01 39 1 0.04 0.05 -0.02 -0.08 -0.21 0.06 0.00 -0.02 0.01 40 1 0.00 0.07 0.02 -0.03 -0.20 -0.05 -0.01 -0.01 -0.00 41 1 -0.09 -0.20 -0.09 0.13 -0.05 -0.06 0.02 0.04 0.05 42 1 -0.23 -0.39 -0.16 -0.16 0.02 0.09 0.12 0.11 0.07 43 1 -0.11 -0.18 -0.06 -0.11 -0.02 0.17 0.01 0.04 -0.06 44 1 -0.03 -0.10 0.06 -0.05 -0.04 0.19 0.01 -0.05 -0.04 45 1 0.10 -0.21 -0.09 0.19 -0.30 -0.12 -0.01 -0.01 -0.02 46 1 0.05 0.14 0.10 0.00 0.02 0.05 -0.00 0.03 0.07 47 1 0.06 -0.05 -0.08 0.01 -0.02 0.02 -0.00 0.00 0.04 48 1 0.09 0.09 0.05 0.01 -0.16 -0.09 -0.01 -0.08 -0.02 43 44 45 A A A Frequencies -- 632.2352 648.4753 658.4842 Red. masses -- 4.0178 5.5156 5.3008 Frc consts -- 0.9462 1.3666 1.3542 IR Inten -- 2.0155 4.3466 7.8532 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.03 -0.00 0.14 -0.03 -0.00 -0.10 0.02 0.03 2 9 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 0.00 -0.02 -0.04 0.01 -0.04 0.02 -0.04 0.01 4 8 -0.03 -0.03 -0.01 0.07 -0.06 -0.04 -0.10 -0.06 0.00 5 7 -0.01 0.01 0.01 -0.03 0.06 0.04 -0.05 0.12 0.09 6 7 0.01 -0.01 -0.01 0.01 -0.05 -0.05 0.04 -0.10 -0.07 7 7 0.00 0.01 0.01 -0.02 0.03 0.03 -0.04 0.05 0.05 8 7 0.05 -0.03 -0.02 -0.15 0.06 -0.03 0.08 -0.06 0.00 9 7 0.01 0.00 0.01 -0.03 0.02 -0.04 0.03 -0.01 0.00 10 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.01 -0.01 -0.01 0.03 -0.05 -0.06 0.04 -0.11 -0.09 12 6 -0.03 0.04 0.06 -0.02 0.08 0.10 -0.00 0.09 0.06 13 6 -0.03 -0.02 0.05 0.04 -0.01 0.12 0.05 0.11 -0.04 14 6 0.06 -0.08 0.03 -0.03 0.07 -0.10 0.18 0.02 -0.02 15 6 0.00 -0.07 -0.08 -0.01 -0.01 -0.02 0.02 -0.02 -0.02 16 6 0.12 0.29 0.12 -0.13 0.04 -0.10 0.11 -0.05 -0.02 17 6 0.05 0.06 -0.02 -0.06 -0.01 0.06 0.03 -0.02 -0.03 18 6 -0.03 -0.21 -0.09 -0.07 -0.01 -0.00 0.04 0.05 0.02 19 6 0.02 -0.03 -0.02 -0.07 0.04 0.03 -0.03 0.01 0.07 20 6 0.00 0.05 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.03 21 6 -0.04 0.07 0.01 0.12 -0.05 0.04 0.07 -0.05 -0.01 22 6 -0.03 -0.02 -0.05 0.06 -0.04 0.11 0.02 -0.01 0.07 23 6 0.04 0.06 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.02 24 6 0.01 -0.04 -0.00 -0.03 0.01 0.01 -0.10 0.06 -0.03 25 6 0.01 0.03 0.06 0.01 0.00 -0.05 -0.04 0.02 -0.13 26 6 -0.05 -0.03 0.04 -0.09 -0.03 0.08 0.06 -0.00 -0.08 27 6 -0.06 0.01 -0.00 -0.15 0.00 -0.00 0.07 -0.10 -0.04 28 6 0.03 0.06 0.01 0.07 0.15 0.06 0.08 0.12 0.06 29 6 0.02 -0.02 -0.05 0.05 -0.07 -0.13 -0.11 -0.06 0.06 30 6 0.06 -0.00 0.00 0.15 0.02 -0.01 -0.07 0.12 0.04 31 6 -0.00 -0.02 0.00 -0.04 -0.07 -0.03 -0.05 -0.07 -0.06 32 1 0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.02 0.01 33 1 0.03 -0.03 -0.03 0.08 -0.16 -0.15 0.12 -0.32 -0.25 34 1 0.18 0.22 0.13 0.25 0.11 0.06 -0.07 0.16 0.10 35 1 0.05 -0.11 -0.04 0.06 0.15 -0.21 0.12 -0.05 0.02 36 1 0.19 0.48 0.15 -0.14 0.10 0.04 0.09 -0.17 -0.03 37 1 -0.10 -0.09 0.03 0.10 -0.07 0.04 0.08 -0.00 -0.05 38 1 -0.11 -0.21 -0.07 0.07 -0.05 0.11 0.01 0.05 0.07 39 1 -0.08 -0.20 -0.05 -0.01 0.00 0.05 -0.08 0.09 -0.01 40 1 -0.08 -0.09 0.04 0.02 -0.01 -0.05 -0.01 0.04 -0.12 41 1 -0.07 -0.02 -0.02 -0.19 -0.08 -0.04 0.02 -0.18 -0.06 42 1 -0.03 -0.09 -0.09 -0.02 -0.26 -0.21 -0.18 -0.20 -0.01 43 1 0.04 -0.02 0.00 0.16 0.03 -0.03 -0.06 0.14 0.05 44 1 -0.02 0.04 0.03 0.03 0.04 -0.11 -0.06 0.07 0.18 45 1 -0.03 0.11 0.09 -0.15 0.26 0.14 0.06 -0.04 0.03 46 1 -0.03 -0.17 -0.24 0.00 0.05 0.10 -0.08 -0.20 -0.11 47 1 -0.05 -0.01 -0.16 0.02 -0.01 0.10 -0.09 0.17 0.16 48 1 -0.04 0.13 -0.03 -0.02 -0.20 -0.08 -0.11 -0.09 -0.04 46 47 48 A A A Frequencies -- 660.5767 682.3259 701.4724 Red. masses -- 6.4789 4.0163 3.8336 Frc consts -- 1.6657 1.1017 1.1114 IR Inten -- 2.3467 23.2796 15.6144 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.01 0.02 -0.00 -0.02 0.01 0.00 -0.00 2 9 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 4 8 -0.01 -0.03 -0.01 0.04 0.03 0.02 0.01 0.00 0.01 5 7 -0.04 0.08 0.07 -0.11 0.17 0.16 -0.05 0.08 0.07 6 7 0.03 -0.07 -0.05 0.08 -0.06 -0.07 0.09 -0.18 -0.16 7 7 -0.03 0.04 0.04 -0.02 0.14 0.09 0.10 -0.17 -0.15 8 7 -0.05 0.03 0.04 0.00 0.02 -0.00 0.00 0.01 0.00 9 7 -0.03 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.01 0.01 0.05 -0.01 -0.03 -0.08 0.21 0.16 11 6 0.03 -0.07 -0.06 0.10 -0.14 -0.10 -0.01 0.07 0.06 12 6 -0.00 0.05 0.04 -0.06 -0.07 -0.05 -0.03 -0.02 0.01 13 6 0.05 0.05 -0.00 -0.02 -0.07 -0.03 -0.00 -0.02 -0.01 14 6 0.05 0.05 -0.05 -0.11 -0.04 0.05 -0.02 -0.01 0.01 15 6 0.00 0.01 0.00 -0.01 0.01 0.02 -0.00 0.00 0.01 16 6 -0.04 -0.10 -0.07 -0.03 0.03 0.04 -0.01 -0.00 0.01 17 6 -0.05 0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.00 18 6 -0.03 0.03 0.03 -0.00 -0.03 -0.02 -0.00 -0.02 -0.01 19 6 0.12 -0.04 -0.18 -0.01 0.00 0.01 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.25 0.12 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 22 6 -0.09 0.07 -0.23 0.00 -0.01 0.01 -0.00 -0.00 0.00 23 6 0.04 -0.02 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 24 6 0.25 -0.13 0.06 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.09 -0.07 0.28 -0.00 0.01 -0.01 0.00 0.00 -0.00 26 6 0.02 0.00 -0.03 -0.03 -0.07 -0.03 -0.01 -0.02 -0.02 27 6 0.02 -0.05 -0.02 0.04 0.05 0.03 0.01 0.00 0.00 28 6 0.05 0.08 0.04 -0.06 -0.11 -0.04 -0.01 -0.02 -0.01 29 6 -0.04 -0.04 0.01 0.03 0.06 0.03 -0.00 0.01 0.01 30 6 -0.02 0.07 0.01 -0.04 -0.05 -0.03 -0.02 0.00 -0.01 31 6 -0.04 -0.05 -0.04 0.06 0.12 0.05 0.01 0.03 0.00 32 1 -0.01 0.01 0.01 0.10 -0.11 -0.10 -0.27 0.60 0.49 33 1 0.09 -0.22 -0.18 0.28 -0.45 -0.38 -0.06 0.22 0.15 34 1 0.00 0.06 0.04 -0.05 -0.14 -0.07 -0.01 -0.04 -0.02 35 1 0.05 0.05 -0.05 -0.09 -0.01 0.05 -0.02 -0.00 0.01 36 1 -0.15 -0.13 -0.04 0.02 0.09 0.02 0.01 0.03 0.01 37 1 -0.23 0.12 0.03 0.01 -0.01 0.01 0.00 -0.00 0.00 38 1 -0.03 0.06 -0.22 -0.00 -0.03 0.01 -0.01 -0.02 0.00 39 1 0.24 -0.10 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 40 1 0.04 -0.04 0.27 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.02 -0.11 -0.03 0.08 0.15 0.07 0.03 0.03 0.02 42 1 -0.08 -0.14 -0.03 0.08 0.12 0.06 0.01 0.01 0.01 43 1 -0.00 0.09 0.01 -0.07 -0.13 -0.07 -0.03 -0.02 -0.02 44 1 -0.02 0.03 0.04 -0.12 -0.14 -0.05 -0.04 -0.04 -0.00 45 1 -0.01 0.01 0.02 -0.11 -0.13 -0.07 -0.06 -0.04 -0.00 46 1 -0.03 -0.02 0.05 0.06 0.12 0.03 0.01 0.03 0.01 47 1 -0.02 0.06 0.14 0.06 -0.12 -0.15 0.01 -0.03 -0.03 48 1 -0.04 -0.14 -0.04 0.08 0.13 0.05 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 707.5209 722.2644 732.8343 Red. masses -- 5.4929 4.7324 4.6831 Frc consts -- 1.6201 1.4545 1.4818 IR Inten -- 16.0646 11.4317 15.9682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.05 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.04 -0.00 0.04 -0.03 0.03 0.04 3 9 -0.05 0.02 0.01 -0.11 0.04 0.04 -0.07 0.02 0.03 4 8 -0.04 0.01 -0.00 -0.09 0.03 0.00 0.02 0.05 0.02 5 7 -0.01 0.02 0.02 0.00 0.03 0.02 -0.05 0.02 0.04 6 7 0.02 -0.02 -0.01 0.00 -0.03 0.00 0.04 0.00 -0.02 7 7 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.04 0.03 -0.00 8 7 -0.08 -0.25 -0.06 0.05 0.04 0.04 0.05 -0.04 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 10 6 -0.00 0.02 0.01 -0.02 -0.00 0.01 0.03 0.02 -0.00 11 6 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.04 -0.01 0.01 12 6 0.00 -0.01 -0.03 0.06 0.01 -0.08 -0.05 -0.15 -0.12 13 6 -0.01 0.00 -0.04 0.02 0.07 -0.09 -0.01 -0.03 -0.08 14 6 0.05 -0.00 -0.02 0.13 0.08 -0.09 -0.13 -0.01 -0.00 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.07 0.24 0.07 0.06 -0.12 -0.08 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.00 0.01 0.06 0.03 0.01 0.02 0.00 18 6 0.07 0.29 0.11 -0.02 -0.06 0.01 0.02 0.00 0.03 19 6 0.03 0.02 -0.02 -0.00 -0.03 0.00 0.01 -0.02 0.01 20 6 0.05 0.09 0.01 -0.03 -0.08 -0.00 -0.00 -0.03 0.01 21 6 -0.07 -0.11 -0.03 0.02 0.06 0.00 -0.01 0.02 -0.00 22 6 0.03 0.09 -0.02 -0.03 -0.05 -0.01 -0.03 -0.01 -0.01 23 6 -0.07 -0.13 -0.01 0.04 0.09 0.01 0.01 0.04 -0.00 24 6 0.07 0.06 0.02 -0.03 -0.05 -0.01 -0.02 -0.01 -0.02 25 6 -0.03 -0.12 0.00 0.03 0.06 -0.01 0.01 0.02 -0.02 26 6 -0.04 -0.04 0.02 -0.08 -0.11 -0.02 0.16 0.27 0.11 27 6 -0.05 0.05 0.00 -0.07 0.08 -0.01 -0.04 -0.04 -0.04 28 6 -0.03 -0.01 -0.01 -0.06 -0.01 -0.02 0.02 0.08 0.03 29 6 0.07 0.01 -0.06 0.13 0.02 -0.10 0.02 -0.08 -0.09 30 6 0.11 -0.09 0.02 0.21 -0.17 0.05 0.14 -0.02 0.04 31 6 0.03 0.02 0.06 0.06 0.04 0.12 -0.10 -0.20 -0.04 32 1 -0.01 0.04 0.03 -0.02 0.02 0.01 0.03 0.01 0.00 33 1 0.01 -0.02 -0.01 -0.03 -0.05 -0.01 0.09 -0.03 -0.04 34 1 0.07 0.22 0.10 -0.20 0.02 -0.02 -0.11 -0.10 -0.06 35 1 0.04 -0.03 -0.08 0.09 0.04 -0.04 -0.16 -0.01 0.09 36 1 -0.11 -0.35 -0.10 -0.05 -0.30 -0.08 -0.01 -0.18 -0.06 37 1 -0.02 0.01 -0.03 0.03 0.10 -0.01 0.00 0.07 -0.03 38 1 0.15 0.36 0.00 -0.09 -0.15 -0.02 -0.04 -0.03 -0.01 39 1 0.20 0.32 0.06 -0.09 -0.17 -0.03 -0.03 -0.04 -0.02 40 1 0.01 -0.04 0.01 0.03 0.08 -0.01 0.01 0.06 -0.02 41 1 -0.02 0.09 0.00 0.01 0.20 0.01 -0.17 -0.32 -0.18 42 1 0.04 0.01 -0.06 0.06 -0.01 -0.12 0.10 0.07 -0.03 43 1 0.08 -0.13 0.02 0.15 -0.27 0.03 0.27 0.21 0.14 44 1 -0.03 -0.01 0.06 -0.01 0.03 0.16 -0.07 -0.20 -0.14 45 1 0.04 -0.08 -0.04 0.19 -0.23 -0.13 -0.10 -0.20 -0.14 46 1 -0.02 -0.10 -0.12 -0.06 -0.10 0.04 0.06 0.17 0.11 47 1 -0.04 0.04 -0.03 -0.05 0.18 0.23 0.07 -0.17 -0.13 48 1 -0.04 0.04 -0.02 -0.07 -0.22 -0.07 0.10 0.04 0.02 52 53 54 A A A Frequencies -- 739.1737 773.6165 782.5183 Red. masses -- 1.9460 2.3415 4.8668 Frc consts -- 0.6265 0.8256 1.7558 IR Inten -- 7.5509 35.0783 23.8762 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 0.01 -0.04 2 9 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.13 0.04 0.07 3 9 -0.03 0.01 0.01 -0.00 0.00 0.00 -0.07 0.01 0.06 4 8 -0.02 0.01 0.00 0.00 -0.00 0.00 0.06 -0.01 -0.00 5 7 -0.00 0.01 0.01 0.00 0.00 0.00 0.08 0.07 0.01 6 7 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.01 7 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.05 0.01 8 7 0.04 0.06 0.03 0.00 -0.04 -0.02 -0.01 -0.01 0.01 9 7 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.02 0.03 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.04 0.02 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.00 -0.05 12 6 0.02 -0.01 -0.03 0.01 0.01 0.00 0.23 0.17 0.03 13 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.04 0.04 0.02 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.18 -0.03 0.05 15 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 -0.08 -0.04 16 6 0.01 -0.08 -0.03 0.02 0.01 0.00 -0.04 0.02 0.06 17 6 -0.03 -0.09 -0.04 -0.05 -0.14 -0.06 0.04 -0.01 0.00 18 6 -0.02 -0.06 -0.01 0.02 0.17 0.04 0.04 -0.02 0.03 19 6 0.02 0.03 0.00 -0.03 -0.03 -0.02 0.03 -0.02 0.02 20 6 0.05 0.10 0.01 -0.08 -0.12 -0.03 0.04 -0.02 0.03 21 6 -0.02 -0.04 -0.01 0.04 0.03 -0.02 -0.06 0.02 0.03 22 6 0.02 0.06 -0.00 -0.02 -0.07 -0.03 -0.05 0.02 0.03 23 6 -0.06 -0.11 -0.01 0.07 0.11 0.02 -0.02 0.02 -0.02 24 6 0.02 0.06 0.01 -0.03 -0.07 0.02 0.01 -0.00 -0.06 25 6 -0.03 -0.06 -0.01 0.02 0.03 0.04 0.02 0.00 -0.07 26 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.10 -0.06 -0.06 27 6 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.17 -0.08 -0.03 28 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 29 6 0.02 -0.01 -0.02 0.00 0.00 -0.00 0.05 0.02 -0.08 30 6 0.05 -0.03 0.01 0.00 0.00 -0.00 0.04 0.01 -0.06 31 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.01 0.00 33 1 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.13 -0.10 -0.05 34 1 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.04 -0.03 -0.01 35 1 -0.00 0.01 0.03 -0.01 0.00 0.01 -0.19 -0.03 0.07 36 1 0.17 0.81 0.27 0.17 0.74 0.26 0.02 -0.02 -0.01 37 1 -0.10 -0.21 -0.01 0.19 0.26 0.03 -0.08 0.07 -0.04 38 1 0.04 0.11 -0.00 -0.02 -0.02 -0.03 -0.01 0.01 0.03 39 1 0.07 0.14 0.02 -0.00 -0.00 0.02 0.02 -0.01 -0.02 40 1 -0.08 -0.16 -0.02 0.19 0.29 0.07 -0.06 0.05 -0.08 41 1 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.28 -0.03 -0.16 42 1 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.13 -0.07 -0.11 43 1 0.05 -0.02 0.02 -0.00 -0.00 -0.01 0.05 -0.02 -0.14 44 1 0.00 -0.01 0.02 0.01 0.01 0.00 0.25 0.21 0.09 45 1 0.04 -0.07 -0.04 0.02 0.01 0.00 0.29 0.18 0.05 46 1 -0.01 0.01 0.05 0.00 0.01 0.01 0.07 0.11 0.04 47 1 -0.00 0.03 0.06 0.00 -0.01 -0.00 0.07 -0.29 -0.25 48 1 -0.00 -0.06 -0.01 0.01 -0.00 -0.00 0.11 0.02 -0.01 55 56 57 A A A Frequencies -- 786.6924 790.1161 806.9938 Red. masses -- 5.9600 5.3119 3.1569 Frc consts -- 2.1732 1.9538 1.2113 IR Inten -- 13.6814 5.5287 4.6199 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 0.04 0.01 -0.01 0.01 -0.06 0.00 0.03 2 9 -0.14 0.04 0.08 0.12 -0.03 -0.07 0.01 -0.01 -0.00 3 9 -0.08 0.01 0.06 0.05 -0.01 -0.04 0.02 -0.00 -0.01 4 8 -0.02 -0.01 -0.01 -0.00 0.02 0.03 0.09 -0.02 0.02 5 7 -0.01 -0.04 -0.02 0.05 0.11 0.05 -0.00 -0.02 -0.01 6 7 0.01 0.02 -0.00 -0.03 -0.07 0.02 -0.00 0.01 -0.01 7 7 0.03 0.01 -0.00 -0.10 -0.05 0.01 0.01 0.01 0.00 8 7 0.06 0.01 -0.04 0.05 -0.00 -0.02 0.15 -0.06 0.03 9 7 -0.11 0.06 -0.09 -0.06 0.03 -0.06 -0.01 0.00 -0.01 10 6 0.02 0.01 -0.01 -0.07 -0.04 0.02 0.00 0.00 -0.00 11 6 0.02 -0.00 0.01 -0.07 -0.00 -0.04 0.01 0.00 -0.00 12 6 -0.10 0.01 0.06 0.31 0.05 -0.13 -0.04 0.02 0.07 13 6 -0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 -0.02 0.03 14 6 0.03 -0.05 0.06 -0.08 -0.04 0.06 -0.15 0.12 -0.15 15 6 0.01 0.01 0.03 -0.02 -0.06 -0.02 -0.04 -0.02 -0.07 16 6 0.03 -0.01 0.01 0.02 -0.01 0.03 0.19 0.00 -0.03 17 6 -0.06 0.06 -0.01 -0.04 0.04 -0.01 -0.06 0.02 0.03 18 6 -0.09 0.02 -0.10 -0.05 0.01 -0.06 -0.04 0.01 0.05 19 6 -0.08 0.06 -0.07 -0.04 0.03 -0.04 0.00 0.01 -0.01 20 6 -0.10 0.09 -0.10 -0.06 0.06 -0.06 -0.00 0.02 -0.01 21 6 0.19 -0.08 -0.11 0.11 -0.05 -0.07 0.02 -0.01 -0.03 22 6 0.15 -0.05 -0.08 0.09 -0.03 -0.05 0.01 0.01 -0.03 23 6 0.05 -0.06 0.05 0.03 -0.04 0.03 -0.00 -0.02 0.01 24 6 -0.04 0.02 0.17 -0.03 0.02 0.10 -0.00 0.01 0.02 25 6 -0.06 0.00 0.21 -0.04 0.00 0.13 0.00 0.00 0.01 26 6 0.12 -0.05 -0.06 -0.07 0.10 0.06 -0.04 -0.05 0.00 27 6 0.19 -0.09 -0.03 -0.15 0.08 0.02 -0.02 0.00 0.01 28 6 -0.03 0.02 -0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 29 6 0.04 0.02 -0.10 -0.04 -0.03 0.07 0.00 0.02 0.02 30 6 0.04 0.00 -0.06 -0.01 -0.02 0.06 -0.02 0.03 -0.01 31 6 -0.01 0.01 0.00 -0.01 -0.03 -0.00 0.01 0.02 -0.01 32 1 0.02 -0.01 -0.00 -0.07 0.02 -0.00 -0.00 -0.01 0.01 33 1 0.02 0.06 0.04 -0.10 -0.18 -0.10 0.01 0.04 0.01 34 1 0.03 -0.04 -0.02 -0.09 0.01 0.01 0.07 -0.21 -0.07 35 1 0.01 -0.08 0.06 -0.14 -0.10 0.10 -0.12 0.25 0.06 36 1 -0.06 -0.25 -0.07 -0.03 -0.17 -0.05 -0.06 -0.09 0.01 37 1 0.21 -0.24 0.09 0.12 -0.15 0.05 -0.00 -0.05 -0.03 38 1 0.02 -0.03 -0.11 0.00 -0.02 -0.07 -0.03 0.00 -0.03 39 1 -0.10 0.03 0.05 -0.07 0.02 0.03 -0.02 -0.02 0.01 40 1 0.13 -0.19 0.24 0.08 -0.12 0.14 0.01 -0.08 0.01 41 1 0.30 -0.06 -0.18 -0.29 -0.03 0.11 0.02 0.10 0.07 42 1 0.14 -0.02 -0.10 -0.09 0.07 0.11 -0.05 -0.11 -0.04 43 1 0.07 0.01 -0.11 -0.00 0.03 0.13 -0.08 -0.09 -0.07 44 1 -0.10 0.02 0.06 0.27 0.05 -0.01 0.01 0.02 -0.06 45 1 -0.07 0.01 0.06 0.34 -0.03 -0.15 -0.11 0.14 0.10 46 1 -0.00 -0.05 -0.10 0.02 -0.01 -0.04 0.07 0.30 0.38 47 1 -0.02 0.04 -0.04 0.02 -0.14 -0.15 0.13 -0.24 0.01 48 1 -0.02 0.18 0.08 0.03 0.06 0.01 0.18 -0.43 -0.19 58 59 60 A A A Frequencies -- 830.6775 850.1630 850.4126 Red. masses -- 1.4779 1.4146 1.3875 Frc consts -- 0.6009 0.6024 0.5912 IR Inten -- 37.8603 14.2565 10.0588 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 8 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.06 -0.13 -0.11 -0.00 0.00 0.00 12 6 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 14 6 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.06 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.10 -0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.09 -0.02 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.04 0.01 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 26 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.07 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.05 -0.09 -0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.04 0.08 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.08 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.00 0.01 -0.32 0.72 0.57 0.01 -0.02 -0.02 34 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 35 1 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 36 1 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.06 -0.00 0.07 37 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.32 0.59 0.04 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.28 0.56 0.04 39 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.20 -0.02 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.22 -0.01 41 1 -0.04 -0.09 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 42 1 0.30 0.55 0.24 -0.00 -0.00 0.01 0.00 0.00 0.00 43 1 0.31 0.58 0.25 0.00 -0.01 -0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 45 1 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 46 1 0.00 0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.01 47 1 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 48 1 0.01 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 869.2063 881.3640 900.6849 Red. masses -- 1.6567 4.1143 1.4186 Frc consts -- 0.7375 1.8830 0.6781 IR Inten -- 25.2527 12.7858 3.4077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.03 -0.03 0.05 -0.13 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 4 8 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 7 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.03 0.02 8 7 -0.00 0.01 0.02 -0.07 -0.01 0.04 0.00 -0.00 -0.00 9 7 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.06 -0.13 -0.11 11 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.02 0.01 12 6 -0.01 0.00 0.01 -0.02 0.01 0.01 0.01 -0.02 -0.00 13 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.02 14 6 -0.00 0.01 -0.01 -0.00 0.03 -0.03 0.01 0.00 -0.01 15 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 0.00 -0.00 16 6 -0.00 -0.01 0.01 -0.07 0.00 0.04 0.00 0.00 -0.00 17 6 0.04 -0.01 0.07 0.19 -0.15 0.25 0.00 -0.00 0.01 18 6 -0.00 -0.07 -0.01 0.11 -0.01 0.09 0.00 -0.00 0.00 19 6 -0.02 -0.03 -0.00 0.00 0.03 -0.01 0.00 0.00 0.00 20 6 0.05 0.09 0.01 -0.01 -0.09 0.01 0.00 -0.00 0.00 21 6 0.00 -0.03 -0.02 0.06 0.02 -0.06 0.00 0.00 -0.00 22 6 0.00 -0.01 -0.02 0.04 0.04 -0.12 0.00 0.00 -0.00 23 6 0.04 0.07 0.01 -0.00 -0.06 0.01 -0.00 -0.00 -0.00 24 6 -0.07 -0.09 0.00 -0.08 0.09 0.06 -0.00 0.00 0.00 25 6 -0.06 -0.08 0.01 -0.05 0.06 0.08 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 27 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.01 28 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 30 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.33 0.71 0.58 33 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.08 -0.06 34 1 -0.01 0.01 0.00 -0.00 0.05 0.02 0.01 -0.01 -0.01 35 1 0.00 0.02 -0.00 0.03 0.06 -0.06 0.01 0.01 -0.01 36 1 0.07 -0.09 0.07 0.43 -0.14 0.40 0.01 -0.00 0.01 37 1 0.06 0.06 0.01 -0.02 -0.21 -0.00 -0.00 -0.00 0.00 38 1 0.02 0.08 -0.02 -0.19 -0.20 -0.16 -0.00 -0.00 -0.00 39 1 0.29 0.66 0.05 -0.29 -0.21 -0.07 -0.00 -0.00 -0.00 40 1 0.26 0.56 0.07 -0.16 -0.20 0.07 -0.00 -0.00 0.00 41 1 0.00 0.01 0.00 0.02 0.08 0.03 -0.00 -0.03 -0.01 42 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 43 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 44 1 -0.00 0.00 0.00 -0.03 0.01 0.02 0.02 -0.02 -0.04 45 1 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.00 46 1 0.00 0.01 0.02 0.00 0.02 0.04 -0.01 -0.01 0.00 47 1 0.01 -0.01 0.00 0.01 -0.02 0.02 -0.01 0.02 0.03 48 1 0.01 -0.03 -0.02 0.01 -0.10 -0.05 -0.01 -0.02 -0.01 64 65 66 A A A Frequencies -- 902.0441 908.7351 934.1204 Red. masses -- 1.3633 4.1890 4.9850 Frc consts -- 0.6536 2.0382 2.5628 IR Inten -- 22.0726 12.6265 3.9561 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.04 2 9 0.01 -0.00 -0.00 0.06 -0.02 -0.04 0.01 0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.08 0.02 0.05 -0.01 0.00 0.01 4 8 -0.00 -0.00 0.00 0.12 -0.12 0.03 0.00 -0.01 0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.02 0.00 0.01 0.17 0.03 -0.20 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 0.00 -0.01 -0.01 0.03 -0.02 -0.04 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 12 6 -0.00 -0.02 -0.00 -0.16 0.17 0.07 -0.00 0.02 -0.00 13 6 0.02 0.03 -0.00 0.08 0.04 -0.15 0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.05 -0.04 0.04 -0.00 -0.05 0.02 15 6 -0.00 -0.01 0.00 -0.04 -0.01 0.03 0.01 0.01 0.06 16 6 -0.01 -0.00 0.01 -0.03 -0.01 0.02 0.05 -0.00 -0.05 17 6 -0.00 0.01 -0.01 -0.00 0.02 -0.05 -0.14 -0.09 0.35 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.14 0.08 -0.13 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 -0.06 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 0.07 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.14 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 -0.05 -0.06 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 -0.01 0.06 -0.16 0.00 0.01 -0.01 27 6 -0.07 -0.11 -0.06 -0.05 0.11 -0.12 -0.00 0.01 -0.02 28 6 0.03 0.06 0.02 0.02 -0.01 -0.03 0.00 0.00 -0.00 29 6 -0.02 -0.04 -0.01 0.04 -0.08 0.15 -0.00 -0.02 0.01 30 6 0.02 0.02 0.02 0.07 -0.08 0.08 0.01 0.00 0.01 31 6 0.00 0.02 0.01 -0.05 0.03 0.01 -0.01 0.00 -0.00 32 1 -0.01 0.03 0.03 -0.08 0.21 0.15 0.00 0.01 -0.00 33 1 0.01 -0.00 -0.00 0.03 -0.08 -0.02 -0.00 -0.01 -0.00 34 1 -0.02 0.00 0.00 -0.08 0.07 0.10 -0.01 -0.04 -0.00 35 1 -0.03 -0.03 0.02 -0.06 -0.04 0.10 -0.05 -0.14 -0.06 36 1 -0.01 0.01 -0.02 -0.03 0.03 -0.07 0.20 -0.18 0.55 37 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 0.01 0.11 38 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.00 -0.17 0.15 39 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.15 -0.10 0.03 40 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.05 -0.02 -0.06 41 1 0.39 0.76 0.32 -0.16 -0.01 -0.10 -0.00 0.02 -0.01 42 1 0.12 0.24 0.12 -0.09 -0.08 0.14 0.02 0.04 0.04 43 1 -0.08 -0.18 -0.08 0.22 -0.01 -0.09 -0.01 -0.06 -0.04 44 1 0.00 -0.02 -0.03 -0.20 0.27 0.40 -0.01 0.02 0.04 45 1 -0.03 -0.01 -0.01 0.10 -0.09 0.03 0.03 0.00 0.00 46 1 0.01 0.00 -0.02 0.07 0.14 0.01 0.00 -0.07 -0.15 47 1 -0.00 -0.02 -0.03 0.06 -0.21 -0.23 -0.05 0.06 -0.07 48 1 0.01 0.03 0.02 0.09 0.19 0.09 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 942.8906 966.0464 975.6813 Red. masses -- 1.3042 2.5662 1.3335 Frc consts -- 0.6832 1.4110 0.7480 IR Inten -- 1.9283 17.8840 0.0881 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.06 -0.01 -0.05 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 0.07 -0.07 -0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.03 -0.05 0.07 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.01 -0.02 0.04 0.00 -0.00 0.00 12 6 0.01 -0.02 0.00 -0.09 0.14 -0.13 0.00 0.00 -0.00 13 6 0.01 0.02 0.01 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.10 0.01 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.11 -0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.01 0.02 0.00 0.00 0.00 0.10 0.00 0.00 0.00 27 6 -0.03 -0.04 -0.03 -0.02 -0.07 0.12 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.03 0.00 0.04 -0.00 -0.00 0.00 29 6 0.05 0.08 0.04 -0.02 0.08 -0.12 -0.00 0.00 -0.00 30 6 -0.04 -0.09 -0.03 -0.04 0.02 -0.02 -0.00 0.00 -0.00 31 6 0.01 0.02 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 0.00 0.07 -0.05 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.00 -0.06 -0.07 0.06 -0.00 -0.00 0.00 34 1 -0.01 0.00 -0.00 0.05 -0.02 0.02 0.00 -0.00 0.00 35 1 -0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 36 1 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 0.01 37 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.59 -0.02 38 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.32 0.65 0.05 39 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.02 0.04 0.01 40 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 41 1 0.14 0.26 0.10 0.00 0.04 0.24 -0.00 -0.00 0.00 42 1 -0.29 -0.53 -0.23 -0.01 -0.03 -0.16 0.00 0.00 -0.00 43 1 0.30 0.54 0.23 -0.14 0.07 0.23 -0.00 -0.00 0.00 44 1 0.02 -0.03 -0.06 -0.32 0.14 0.49 -0.00 0.00 0.00 45 1 -0.05 0.02 0.01 0.41 -0.32 -0.19 0.00 -0.00 -0.00 46 1 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.01 47 1 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.00 0.01 -0.00 48 1 -0.00 0.02 0.01 0.01 0.01 0.01 -0.00 0.01 0.01 70 71 72 A A A Frequencies -- 978.5343 993.7961 1004.8641 Red. masses -- 6.6241 1.3334 2.9258 Frc consts -- 3.7371 0.7759 1.7406 IR Inten -- 7.4356 0.6633 1.6514 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 8 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 0.03 -0.07 0.11 -0.00 -0.00 0.00 -0.03 -0.03 -0.02 6 7 -0.16 -0.15 0.10 -0.00 0.00 -0.00 0.01 0.03 -0.03 7 7 0.24 0.31 -0.25 0.00 0.00 -0.00 0.00 -0.01 0.02 8 7 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.29 -0.02 -0.14 -0.00 0.00 -0.00 0.04 0.01 -0.00 11 6 0.16 -0.03 0.13 0.00 -0.00 0.00 -0.00 -0.02 0.03 12 6 0.07 -0.04 0.04 -0.00 -0.00 0.00 -0.04 -0.04 -0.04 13 6 0.02 0.03 0.03 0.00 0.00 -0.00 0.12 0.13 0.05 14 6 -0.00 0.02 0.02 0.00 0.00 0.00 0.06 0.12 0.18 15 6 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.05 -0.15 -0.14 16 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.07 -0.02 0.08 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.05 23 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.05 0.10 0.01 0.04 -0.02 -0.02 25 6 0.00 0.00 -0.00 -0.06 -0.11 -0.01 0.00 0.01 0.00 26 6 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 27 6 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 0.01 0.02 28 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 30 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 31 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 32 1 -0.40 -0.25 0.03 -0.00 -0.00 0.00 0.03 0.00 0.02 33 1 -0.25 -0.34 0.29 0.00 -0.00 0.00 0.04 0.01 0.01 34 1 0.00 0.03 0.01 -0.02 0.01 0.00 -0.08 0.06 0.00 35 1 -0.01 0.02 0.04 0.00 0.01 0.01 0.18 0.38 0.40 36 1 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.08 -0.01 0.05 37 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 38 1 -0.00 -0.01 0.01 0.01 0.03 0.00 0.00 0.00 0.06 39 1 0.01 0.01 0.00 -0.29 -0.59 -0.06 0.05 0.00 -0.02 40 1 -0.00 -0.01 -0.00 0.31 0.66 0.06 -0.01 -0.03 -0.00 41 1 -0.00 -0.03 -0.07 -0.00 -0.00 0.00 -0.06 -0.09 -0.01 42 1 0.01 0.01 0.04 -0.00 0.00 -0.00 0.02 0.03 -0.00 43 1 0.02 -0.02 -0.06 -0.00 -0.00 0.01 -0.03 -0.02 0.02 44 1 0.14 -0.01 -0.09 0.00 -0.00 -0.00 -0.12 -0.14 -0.05 45 1 -0.08 0.02 0.03 -0.01 0.00 0.00 -0.04 -0.16 -0.07 46 1 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.06 0.08 0.10 47 1 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.12 -0.41 -0.19 48 1 0.00 -0.05 -0.03 0.00 -0.00 -0.00 0.16 -0.30 -0.18 73 74 75 A A A Frequencies -- 1029.8187 1039.1999 1040.9347 Red. masses -- 2.4921 2.7150 2.1824 Frc consts -- 1.5572 1.7275 1.3933 IR Inten -- 6.6234 1.9891 8.2077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.03 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 4 8 0.03 -0.02 0.01 -0.02 0.02 0.00 0.06 -0.04 0.01 5 7 -0.00 -0.04 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 6 7 -0.05 0.07 -0.11 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 7 7 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 8 7 -0.00 0.00 -0.00 -0.05 0.00 0.03 0.03 -0.01 0.02 9 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.00 11 6 0.00 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.02 0.03 12 6 0.02 -0.04 0.09 0.02 0.02 0.06 -0.01 -0.03 -0.05 13 6 0.10 0.14 -0.10 -0.02 -0.10 -0.09 0.01 0.14 0.07 14 6 -0.05 -0.01 -0.02 0.07 -0.05 -0.02 -0.11 0.04 -0.01 15 6 -0.02 -0.03 0.07 -0.05 0.03 0.03 0.08 -0.01 -0.02 16 6 0.02 -0.01 -0.04 0.03 0.00 -0.03 -0.03 -0.00 0.04 17 6 -0.00 -0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 -0.01 18 6 0.00 -0.01 0.02 0.00 0.00 -0.00 0.01 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.10 -0.04 -0.11 0.07 -0.03 -0.07 22 6 0.01 -0.00 -0.03 -0.08 0.03 0.14 -0.05 0.02 0.08 23 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 24 6 -0.03 0.01 0.02 0.11 -0.05 -0.11 0.06 -0.02 -0.07 25 6 0.01 -0.00 -0.02 -0.07 0.03 0.13 -0.05 0.02 0.09 26 6 -0.04 -0.01 -0.05 0.00 0.03 -0.01 -0.01 -0.03 -0.00 27 6 0.02 -0.04 0.12 0.00 -0.03 0.03 0.00 0.02 -0.02 28 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.00 0.00 -0.01 29 6 -0.02 0.06 -0.12 -0.01 0.02 -0.04 0.00 -0.01 0.02 30 6 0.01 -0.02 0.04 0.00 -0.01 0.02 0.00 0.01 -0.01 31 6 -0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.05 -0.12 0.12 -0.02 -0.02 0.01 0.01 -0.01 0.02 33 1 0.01 -0.03 0.03 -0.01 0.00 -0.02 -0.00 -0.02 0.03 34 1 -0.19 0.11 0.04 -0.08 0.04 0.00 0.09 -0.06 0.00 35 1 -0.17 -0.20 -0.07 0.19 0.17 0.11 -0.34 -0.33 -0.18 36 1 -0.04 0.02 -0.02 0.11 -0.03 0.03 -0.03 0.02 -0.03 37 1 0.00 0.01 0.04 0.01 0.00 -0.35 0.01 0.02 -0.25 38 1 0.03 -0.02 -0.03 -0.29 0.14 0.12 -0.19 0.09 0.06 39 1 -0.01 0.01 0.05 0.05 0.03 -0.34 0.01 0.02 -0.22 40 1 0.02 -0.03 -0.02 -0.33 0.12 0.10 -0.20 0.09 0.07 41 1 -0.19 -0.15 0.34 -0.04 0.01 0.16 0.01 -0.04 -0.10 42 1 -0.08 0.12 -0.11 -0.04 0.03 -0.05 0.02 -0.00 0.03 43 1 -0.17 -0.07 0.30 -0.05 -0.01 0.11 0.03 -0.00 -0.07 44 1 0.18 0.03 -0.19 0.12 0.12 -0.00 -0.08 -0.10 -0.03 45 1 -0.30 0.02 0.06 -0.06 0.11 0.08 0.00 -0.11 -0.07 46 1 0.04 -0.02 -0.16 0.07 0.24 0.13 -0.11 -0.33 -0.17 47 1 -0.03 -0.07 -0.21 0.08 -0.19 -0.11 -0.13 0.33 0.19 48 1 -0.01 0.32 0.16 0.14 0.06 0.04 -0.21 -0.07 -0.05 76 77 78 A A A Frequencies -- 1059.9626 1074.8562 1096.4085 Red. masses -- 3.4973 2.2083 2.2297 Frc consts -- 2.3151 1.5032 1.5792 IR Inten -- 64.8066 29.1290 41.7621 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.01 -0.06 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.10 -0.16 0.25 -0.01 0.03 -0.04 -0.00 0.01 -0.01 7 7 -0.03 0.01 -0.04 0.01 -0.00 0.01 0.00 0.00 0.00 8 7 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.14 -0.00 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 0.01 0.16 -0.18 -0.00 -0.04 0.05 0.00 -0.01 0.01 12 6 -0.06 -0.07 0.04 -0.00 0.02 -0.05 0.00 -0.02 -0.02 13 6 0.09 0.11 0.02 0.10 0.02 0.07 0.01 0.08 0.04 14 6 -0.02 0.02 -0.01 0.00 0.01 -0.05 -0.01 -0.06 -0.03 15 6 -0.02 -0.04 0.04 -0.06 -0.05 0.09 -0.02 0.03 0.02 16 6 0.02 -0.00 -0.04 0.06 0.01 -0.11 0.12 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.02 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.08 0.04 -0.06 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.01 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.06 0.09 -0.00 -0.03 0.03 27 6 0.01 0.00 0.02 -0.05 0.05 -0.04 -0.01 0.02 -0.01 28 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.02 0.02 -0.04 0.05 0.01 -0.01 0.01 30 6 0.00 -0.00 0.01 -0.04 0.05 -0.05 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 -0.00 0.01 32 1 0.11 0.29 -0.30 -0.01 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.24 0.33 -0.29 -0.07 -0.10 0.08 -0.01 -0.01 0.01 34 1 -0.07 0.03 0.00 0.02 -0.01 -0.02 0.04 -0.06 -0.02 35 1 -0.08 -0.08 -0.04 0.07 0.06 -0.13 -0.19 -0.21 0.20 36 1 -0.04 0.02 -0.02 -0.17 0.06 -0.06 0.70 -0.26 0.24 37 1 0.00 0.01 -0.04 -0.01 0.02 -0.11 0.04 -0.07 0.23 38 1 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.03 -0.01 0.04 39 1 -0.01 0.01 -0.03 -0.04 0.02 -0.06 0.09 -0.06 0.12 40 1 -0.04 0.02 0.01 -0.09 0.05 0.02 0.09 -0.04 -0.04 41 1 -0.07 -0.07 0.06 0.09 0.04 -0.29 0.05 -0.00 -0.13 42 1 -0.01 0.03 -0.01 0.25 -0.15 0.05 0.08 -0.04 0.01 43 1 -0.03 -0.02 0.04 -0.00 0.05 -0.13 0.00 0.01 -0.04 44 1 -0.14 -0.26 -0.18 -0.11 -0.08 0.03 -0.03 -0.06 -0.03 45 1 -0.21 -0.00 0.04 0.15 -0.07 -0.06 0.00 -0.04 -0.03 46 1 0.04 0.01 -0.12 0.11 0.10 -0.16 0.01 0.10 0.10 47 1 -0.01 -0.12 -0.20 0.01 -0.25 -0.37 0.02 -0.02 0.02 48 1 0.02 0.23 0.12 0.08 0.45 0.24 0.04 0.00 0.01 79 80 81 A A A Frequencies -- 1124.8887 1131.8767 1151.4172 Red. masses -- 1.7205 2.3344 1.8071 Frc consts -- 1.2827 1.7620 1.4115 IR Inten -- 18.7496 12.3998 11.5095 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.05 0.03 -0.01 5 7 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 6 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 8 7 0.04 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.02 0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 11 6 0.00 0.02 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.02 12 6 -0.01 0.01 0.05 0.00 0.01 0.02 -0.01 0.02 -0.00 13 6 0.07 -0.01 -0.09 -0.08 -0.11 -0.05 0.11 -0.02 0.02 14 6 -0.02 -0.04 -0.01 -0.03 0.23 0.01 -0.02 -0.05 -0.07 15 6 0.01 0.04 -0.02 0.06 -0.14 0.03 -0.02 0.04 0.02 16 6 -0.06 -0.01 0.08 -0.00 -0.05 0.01 -0.08 -0.01 0.09 17 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.01 0.02 -0.04 18 6 -0.00 0.00 -0.02 -0.03 0.01 0.00 -0.02 -0.00 0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.03 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.03 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.05 23 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.03 24 6 0.01 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.02 0.02 -0.06 26 6 0.03 -0.03 0.03 0.02 0.02 0.01 -0.00 -0.01 -0.01 27 6 -0.07 0.05 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.02 28 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 29 6 0.05 -0.03 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 30 6 -0.07 0.04 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 31 6 0.05 -0.04 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.01 32 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.03 -0.02 33 1 0.05 0.05 -0.05 0.04 0.04 -0.04 -0.08 -0.07 0.05 34 1 -0.17 0.10 0.01 0.04 -0.01 0.01 -0.04 0.03 -0.01 35 1 -0.00 -0.04 -0.07 0.07 0.27 -0.23 0.13 0.04 -0.34 36 1 0.02 -0.01 0.00 0.33 -0.09 0.11 0.15 -0.07 0.04 37 1 0.00 -0.00 0.03 0.06 -0.04 0.15 0.17 -0.09 0.32 38 1 0.01 -0.01 0.01 -0.08 0.04 -0.01 -0.33 0.17 -0.10 39 1 0.01 -0.01 0.01 0.07 -0.05 0.12 0.18 -0.12 0.35 40 1 0.03 -0.02 -0.00 -0.03 0.02 -0.04 -0.31 0.17 -0.11 41 1 -0.01 0.06 -0.13 0.00 0.04 0.01 -0.07 -0.03 0.12 42 1 0.67 -0.35 -0.03 0.08 -0.05 -0.00 -0.19 0.10 0.01 43 1 -0.30 0.01 0.35 -0.04 -0.00 0.06 0.08 0.00 -0.11 44 1 0.07 0.08 -0.01 0.10 0.14 0.06 -0.13 -0.14 -0.04 45 1 -0.13 -0.06 0.01 -0.05 0.01 0.02 0.12 0.09 0.04 46 1 -0.04 -0.00 0.08 0.03 -0.33 -0.44 -0.00 0.07 0.05 47 1 0.01 0.08 0.11 -0.11 0.03 -0.24 0.02 -0.01 0.01 48 1 -0.03 -0.13 -0.07 -0.13 0.30 0.14 0.01 -0.00 0.00 82 83 84 A A A Frequencies -- 1157.7726 1169.7275 1186.5859 Red. masses -- 1.6930 1.5816 1.8405 Frc consts -- 1.3371 1.2750 1.5268 IR Inten -- 2.3939 31.0649 20.1432 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.04 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.00 5 7 -0.00 0.01 -0.02 -0.02 0.03 -0.05 -0.05 -0.03 0.01 6 7 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.01 7 7 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.06 0.07 8 7 0.04 -0.03 0.07 -0.02 0.01 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.09 0.08 -0.14 11 6 -0.00 -0.02 0.02 -0.01 -0.04 0.04 0.08 -0.05 0.11 12 6 -0.01 0.02 0.00 0.00 0.00 -0.02 0.04 0.02 -0.00 13 6 0.09 -0.03 0.01 -0.01 -0.03 0.08 0.01 -0.01 0.00 14 6 -0.03 -0.00 -0.07 -0.01 0.01 0.02 -0.01 -0.01 0.00 15 6 -0.00 0.01 0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 16 6 -0.05 -0.02 0.08 0.03 0.01 -0.04 0.01 0.00 -0.01 17 6 0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.02 0.02 -0.06 0.01 -0.01 0.01 0.00 -0.00 0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.02 -0.02 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.03 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.01 -0.01 0.02 0.04 -0.12 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.01 0.02 0.01 -0.04 0.00 -0.00 -0.00 28 6 0.01 -0.00 -0.00 0.05 -0.01 -0.03 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 0.04 -0.01 -0.03 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.02 -0.01 0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.02 0.03 -0.02 0.04 0.05 -0.03 0.08 0.43 -0.48 33 1 -0.07 -0.07 0.04 -0.16 -0.15 0.10 0.61 0.33 -0.07 34 1 -0.00 0.02 -0.01 0.17 -0.09 -0.02 0.01 -0.01 -0.00 35 1 0.10 0.07 -0.34 -0.03 0.00 0.06 -0.00 -0.00 0.00 36 1 0.18 -0.05 0.06 0.00 -0.00 0.00 0.01 -0.00 0.00 37 1 -0.15 0.07 -0.23 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 0.34 -0.17 0.13 -0.00 0.00 -0.01 0.00 -0.00 -0.00 39 1 -0.14 0.10 -0.33 -0.01 0.00 0.00 -0.00 0.00 -0.00 40 1 0.45 -0.22 0.10 -0.02 0.02 0.00 0.00 -0.00 0.00 41 1 -0.07 -0.02 0.11 -0.25 -0.03 0.38 -0.01 0.00 0.02 42 1 -0.16 0.08 0.01 0.27 -0.13 -0.04 0.01 -0.00 -0.00 43 1 0.06 0.00 -0.10 -0.29 -0.05 0.47 -0.01 -0.00 0.01 44 1 -0.10 -0.11 -0.04 -0.18 -0.24 -0.08 0.07 0.05 0.01 45 1 0.10 0.09 0.04 0.24 0.27 0.10 0.10 0.07 0.02 46 1 0.01 0.01 -0.04 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 47 1 -0.00 -0.01 -0.05 -0.01 0.02 0.01 -0.00 0.01 0.01 48 1 -0.01 0.07 0.04 -0.02 0.01 0.00 -0.01 -0.00 -0.00 85 86 87 A A A Frequencies -- 1201.0085 1215.8250 1224.0844 Red. masses -- 2.3622 1.2541 1.7321 Frc consts -- 2.0075 1.0922 1.5291 IR Inten -- 7.0413 2.5618 61.8258 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 3 9 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.04 0.01 0.02 4 8 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.03 0.02 -0.01 5 7 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.02 -0.03 0.04 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 7 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 -0.00 0.01 -0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 0.03 -0.02 0.02 -0.00 0.00 -0.00 10 6 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 11 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.02 -0.03 12 6 -0.02 0.04 0.06 -0.00 0.00 -0.00 -0.01 0.02 0.00 13 6 0.15 -0.12 -0.13 0.00 -0.00 0.00 0.05 -0.03 0.01 14 6 -0.09 0.02 0.09 -0.00 -0.00 -0.00 -0.04 -0.02 0.03 15 6 0.08 -0.01 -0.03 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.07 -0.00 -0.00 0.00 0.03 0.01 -0.03 17 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.00 -0.00 0.00 0.01 -0.00 -0.05 0.00 -0.00 0.01 22 6 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.07 0.04 -0.07 0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 0.01 -0.01 0.05 0.00 -0.00 0.00 0.09 -0.05 0.01 27 6 -0.02 -0.00 0.04 -0.00 0.00 -0.00 -0.04 0.03 -0.03 28 6 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.06 -0.01 -0.05 29 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.05 31 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.11 -0.05 -0.02 32 1 0.06 0.09 -0.07 -0.01 -0.01 0.01 -0.08 -0.13 0.11 33 1 -0.18 -0.15 0.08 0.01 0.01 -0.01 0.16 0.14 -0.09 34 1 -0.26 0.14 0.00 0.01 -0.01 -0.00 0.14 -0.06 -0.02 35 1 -0.23 -0.05 0.39 0.01 0.01 -0.01 -0.01 0.05 0.10 36 1 -0.01 0.00 0.00 0.09 -0.03 0.04 0.01 -0.01 0.01 37 1 -0.01 0.01 -0.03 -0.10 0.07 -0.37 0.00 -0.00 0.01 38 1 0.01 -0.00 -0.01 0.55 -0.28 0.06 -0.04 0.02 -0.01 39 1 -0.01 0.01 -0.00 0.15 -0.12 0.52 -0.02 0.01 -0.04 40 1 -0.05 0.02 -0.00 -0.33 0.16 -0.01 0.01 0.00 0.00 41 1 0.06 0.02 -0.09 -0.02 -0.00 0.03 -0.45 -0.02 0.61 42 1 -0.10 0.05 -0.00 -0.01 0.00 0.00 -0.19 0.09 0.03 43 1 0.14 0.03 -0.25 0.00 0.00 -0.01 0.06 0.05 -0.17 44 1 -0.17 -0.21 -0.12 0.01 0.01 0.01 0.08 0.16 0.09 45 1 0.13 0.27 0.16 -0.01 -0.02 -0.01 -0.11 -0.28 -0.11 46 1 -0.09 -0.27 -0.06 -0.00 -0.00 -0.00 -0.03 -0.08 0.01 47 1 -0.05 0.21 0.15 0.00 0.00 0.00 -0.00 0.06 0.06 48 1 -0.15 -0.12 -0.07 -0.00 -0.00 0.00 -0.05 -0.04 -0.02 88 89 90 A A A Frequencies -- 1241.9195 1246.0057 1249.2666 Red. masses -- 2.3310 2.3231 1.9948 Frc consts -- 2.1183 2.1250 1.8342 IR Inten -- 19.4109 3.7915 3.7682 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 2 9 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.01 -0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.02 -0.00 -0.04 0.02 -0.00 -0.01 0.01 -0.00 5 7 -0.01 -0.03 0.02 -0.04 -0.04 0.01 -0.02 -0.01 0.00 6 7 0.04 0.02 0.00 0.06 0.02 0.01 0.02 0.01 0.01 7 7 -0.03 0.02 -0.04 -0.05 0.03 -0.06 -0.02 0.01 -0.02 8 7 0.01 0.01 -0.04 -0.01 -0.01 0.03 -0.02 -0.00 0.03 9 7 0.03 -0.01 0.02 -0.04 0.02 -0.04 0.05 -0.03 0.04 10 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 12 6 0.00 0.02 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.00 13 6 0.07 -0.04 0.04 0.07 -0.05 0.04 0.02 -0.02 0.01 14 6 -0.03 -0.02 0.02 -0.04 0.00 -0.01 -0.01 0.01 -0.01 15 6 0.02 0.01 -0.01 0.02 0.00 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.03 0.02 -0.00 -0.00 0.01 -0.00 -0.00 17 6 -0.10 0.04 -0.05 0.06 -0.03 0.03 0.07 -0.03 0.04 18 6 -0.06 0.01 0.03 0.03 -0.00 -0.01 0.05 -0.01 -0.00 19 6 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 20 6 0.10 -0.05 0.10 -0.06 0.03 -0.06 -0.08 0.04 -0.07 21 6 0.04 -0.02 0.01 -0.06 0.03 -0.01 0.06 -0.03 0.01 22 6 -0.02 0.02 -0.06 0.03 -0.02 0.05 -0.03 0.02 0.01 23 6 -0.07 0.04 -0.05 0.12 -0.07 0.10 -0.14 0.08 -0.13 24 6 -0.06 0.03 -0.02 0.05 -0.03 0.03 0.01 -0.00 -0.04 25 6 0.04 -0.03 0.05 -0.04 0.02 -0.06 -0.00 -0.00 0.05 26 6 -0.02 0.03 -0.03 -0.01 0.02 -0.02 0.00 0.00 -0.00 27 6 0.03 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.00 0.00 28 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 0.01 0.01 -0.03 0.00 0.00 -0.01 30 6 -0.01 -0.01 0.04 -0.01 -0.01 0.03 -0.01 -0.00 0.01 31 6 -0.10 0.04 0.04 -0.10 0.03 0.04 -0.03 0.01 0.02 32 1 -0.14 -0.27 0.26 -0.19 -0.38 0.36 -0.07 -0.14 0.13 33 1 0.28 0.22 -0.11 0.40 0.29 -0.14 0.14 0.10 -0.05 34 1 0.09 -0.03 -0.01 0.11 -0.06 -0.02 0.05 -0.02 -0.01 35 1 0.05 0.07 -0.01 -0.02 0.03 0.00 -0.04 -0.02 0.03 36 1 0.52 -0.22 0.25 -0.27 0.11 -0.13 -0.42 0.16 -0.21 37 1 0.04 -0.03 -0.02 -0.13 0.07 -0.17 0.23 -0.13 0.49 38 1 -0.10 0.06 -0.08 0.06 -0.03 0.06 0.05 -0.04 0.01 39 1 -0.12 0.08 -0.18 0.07 -0.04 0.07 0.08 -0.06 0.19 40 1 0.12 -0.06 0.07 -0.23 0.13 -0.10 0.41 -0.21 0.11 41 1 0.11 -0.01 -0.11 0.07 -0.02 -0.04 0.00 -0.01 0.01 42 1 0.14 -0.06 -0.04 0.14 -0.06 -0.04 0.05 -0.02 -0.01 43 1 -0.00 -0.01 0.03 0.02 -0.00 -0.03 0.02 0.00 -0.04 44 1 0.02 0.10 0.10 -0.01 0.04 0.07 -0.01 -0.01 0.01 45 1 -0.00 -0.09 -0.06 0.06 -0.01 -0.02 0.04 0.03 0.01 46 1 -0.03 -0.05 0.01 -0.02 -0.06 -0.03 -0.00 -0.02 -0.02 47 1 0.00 0.04 0.05 -0.01 0.04 0.01 -0.01 0.01 -0.01 48 1 -0.03 -0.03 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.01 91 92 93 A A A Frequencies -- 1257.6644 1273.2842 1320.1257 Red. masses -- 2.0141 1.6167 4.2825 Frc consts -- 1.8769 1.5443 4.3972 IR Inten -- 17.9500 25.9094 18.1765 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.06 0.02 0.04 -0.02 0.00 0.02 0.06 -0.01 -0.04 3 9 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.13 0.04 0.07 4 8 0.04 -0.02 0.00 -0.03 0.01 -0.00 0.01 0.01 -0.01 5 7 -0.08 -0.00 -0.05 0.04 -0.01 0.03 -0.01 -0.00 -0.01 6 7 0.08 0.01 0.03 -0.02 0.00 -0.02 0.00 -0.00 0.00 7 7 -0.04 0.03 -0.06 0.00 -0.01 0.01 0.01 0.00 0.00 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 11 6 -0.01 -0.05 0.07 0.00 0.02 -0.03 -0.00 -0.00 0.00 12 6 0.05 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 13 6 -0.07 0.04 -0.05 0.07 -0.04 0.04 0.01 -0.03 -0.06 14 6 0.03 0.01 0.00 -0.06 -0.03 0.01 0.06 0.08 0.02 15 6 -0.01 -0.00 -0.00 0.03 0.01 0.00 -0.04 -0.00 -0.02 16 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.01 0.01 17 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 18 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.01 -0.00 0.02 -0.05 0.04 -0.02 -0.05 -0.05 0.18 27 6 -0.03 0.02 -0.01 -0.01 -0.00 0.02 0.04 -0.01 -0.02 28 6 0.01 -0.02 0.02 0.04 -0.04 0.03 0.30 -0.11 -0.12 29 6 -0.01 -0.01 0.05 0.03 -0.03 0.02 0.13 -0.03 -0.08 30 6 0.03 0.00 -0.04 0.04 -0.01 -0.02 -0.13 0.10 -0.05 31 6 0.12 -0.03 -0.08 0.03 0.04 -0.12 -0.12 0.02 0.11 32 1 -0.15 -0.31 0.30 0.01 0.03 -0.04 0.00 0.01 -0.01 33 1 0.35 0.20 -0.07 -0.04 -0.00 -0.02 -0.01 0.00 0.01 34 1 -0.25 0.12 0.03 0.07 -0.03 -0.01 -0.21 0.11 0.01 35 1 -0.02 -0.06 -0.01 0.09 0.18 0.03 -0.28 -0.47 -0.13 36 1 0.07 -0.03 0.04 -0.06 0.02 -0.03 0.02 0.00 0.01 37 1 -0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.01 38 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 39 1 -0.02 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.00 -0.00 40 1 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.00 41 1 0.04 0.04 -0.12 0.24 0.03 -0.37 0.10 -0.01 -0.09 42 1 -0.26 0.11 0.06 -0.40 0.19 0.05 -0.37 0.23 -0.08 43 1 -0.11 -0.03 0.20 -0.30 -0.07 0.55 -0.27 0.09 0.12 44 1 -0.09 -0.23 -0.15 0.02 0.09 0.07 -0.01 -0.01 -0.01 45 1 0.22 0.36 0.15 -0.07 -0.22 -0.09 -0.03 0.01 0.00 46 1 0.02 0.05 0.02 -0.03 -0.08 -0.01 0.02 0.10 0.03 47 1 0.01 -0.03 -0.02 -0.01 0.07 0.04 0.03 -0.10 -0.01 48 1 0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.11 -0.03 -0.02 94 95 96 A A A Frequencies -- 1328.8635 1331.9777 1336.7588 Red. masses -- 1.7434 1.4600 2.6235 Frc consts -- 1.8138 1.5261 2.7621 IR Inten -- 6.8101 5.3670 33.6519 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 4 8 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.03 0.01 0.01 5 7 -0.07 0.00 -0.03 -0.02 -0.00 -0.01 -0.10 -0.04 -0.01 6 7 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.13 -0.06 -0.00 7 7 -0.01 0.04 -0.05 -0.00 0.01 -0.02 -0.04 0.09 -0.13 8 7 0.01 0.00 -0.01 -0.00 -0.01 0.04 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.07 -0.02 0.06 0.02 -0.00 0.02 0.18 -0.04 0.15 11 6 -0.00 -0.02 0.02 0.00 -0.00 0.01 0.01 -0.02 0.03 12 6 0.02 -0.04 -0.02 0.01 -0.01 -0.00 0.04 0.01 0.01 13 6 -0.02 0.08 0.01 0.00 0.01 -0.00 0.04 -0.05 0.00 14 6 -0.07 -0.09 -0.05 -0.02 -0.01 -0.02 0.04 0.05 0.04 15 6 0.06 -0.01 0.02 0.01 -0.00 0.01 -0.04 0.01 -0.02 16 6 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 17 6 0.01 -0.00 -0.00 -0.04 0.01 0.01 0.00 -0.00 0.00 18 6 -0.01 -0.01 0.03 0.03 0.02 -0.07 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 20 6 -0.03 0.01 0.02 0.09 -0.04 -0.09 -0.00 -0.00 0.01 21 6 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 22 6 0.01 -0.01 0.01 -0.04 0.02 -0.01 0.00 -0.00 -0.00 23 6 0.01 -0.00 -0.00 -0.04 0.02 0.04 0.01 -0.00 -0.01 24 6 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.00 0.00 -0.00 26 6 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.02 -0.00 -0.02 27 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.00 0.02 28 6 0.05 -0.02 -0.02 0.01 -0.00 -0.00 -0.04 0.01 0.02 29 6 0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.01 30 6 -0.03 0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.00 31 6 -0.01 -0.01 0.04 -0.00 0.00 0.01 0.01 0.01 -0.04 32 1 0.16 0.14 -0.09 0.05 0.04 -0.03 0.41 0.35 -0.21 33 1 0.05 0.02 0.00 0.02 0.01 -0.00 0.19 0.12 -0.05 34 1 -0.25 0.13 0.02 -0.01 -0.00 -0.01 0.22 -0.11 -0.02 35 1 0.35 0.62 0.27 0.06 0.12 0.05 -0.22 -0.41 -0.21 36 1 0.01 -0.01 -0.01 -0.07 0.01 -0.00 0.00 0.00 0.00 37 1 -0.03 0.02 -0.10 0.16 -0.11 0.48 -0.02 0.01 -0.05 38 1 -0.06 0.03 -0.00 0.34 -0.18 0.04 -0.05 0.03 -0.01 39 1 0.04 -0.03 0.10 -0.15 0.12 -0.43 0.01 -0.01 0.04 40 1 0.12 -0.07 0.01 -0.47 0.23 -0.05 0.04 -0.01 0.01 41 1 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.02 42 1 0.02 0.00 -0.02 -0.01 0.01 -0.00 -0.05 0.02 0.02 43 1 -0.01 0.02 -0.05 -0.01 0.00 -0.00 -0.01 -0.02 0.06 44 1 0.17 0.19 0.09 0.04 0.05 0.02 0.20 0.23 0.06 45 1 0.04 0.14 0.04 0.01 0.02 0.01 0.01 -0.05 -0.02 46 1 0.00 -0.10 -0.04 0.00 -0.02 -0.03 -0.02 0.05 0.03 47 1 -0.07 0.17 0.02 -0.01 0.03 -0.01 0.06 -0.12 -0.01 48 1 -0.14 0.09 0.05 -0.02 0.02 0.01 0.09 -0.07 -0.04 97 98 99 A A A Frequencies -- 1354.0035 1377.0015 1379.1642 Red. masses -- 4.8240 4.1189 1.8205 Frc consts -- 5.2107 4.6015 2.0402 IR Inten -- 6.6646 1.2320 1.2299 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 5 7 0.01 -0.00 0.01 -0.10 0.02 -0.07 -0.10 0.02 -0.06 6 7 -0.01 -0.00 -0.00 0.07 0.00 0.04 0.07 -0.00 0.04 7 7 -0.00 0.00 -0.00 0.06 -0.00 0.04 0.08 -0.01 0.05 8 7 0.02 0.03 -0.10 -0.00 -0.01 0.03 -0.00 0.01 -0.02 9 7 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 0.01 -0.03 -0.03 0.02 -0.04 11 6 0.00 0.00 -0.00 -0.04 -0.02 -0.00 -0.06 -0.01 -0.02 12 6 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.02 -0.09 -0.03 13 6 -0.00 -0.01 0.01 0.01 0.02 -0.01 0.05 0.01 0.01 14 6 0.01 -0.00 0.06 0.03 0.01 -0.11 -0.02 0.00 0.08 15 6 -0.01 0.00 -0.02 0.01 -0.01 0.04 -0.01 0.02 -0.02 16 6 -0.01 0.02 -0.04 -0.05 -0.01 0.06 0.03 0.00 -0.03 17 6 0.09 -0.01 -0.03 -0.02 0.00 0.02 0.01 -0.00 -0.01 18 6 -0.06 -0.06 0.20 0.02 0.02 -0.10 -0.01 -0.01 0.05 19 6 0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.19 0.08 0.13 -0.02 0.00 0.08 0.01 0.00 -0.04 21 6 -0.01 0.02 -0.20 -0.00 0.00 -0.03 0.00 -0.00 0.01 22 6 0.10 -0.05 -0.02 0.06 -0.03 -0.01 -0.03 0.01 0.01 23 6 -0.19 0.07 0.28 -0.04 0.02 0.05 0.02 -0.01 -0.02 24 6 0.05 -0.01 -0.12 -0.02 0.02 -0.06 0.01 -0.01 0.03 25 6 0.13 -0.06 -0.05 0.05 -0.02 0.00 -0.02 0.01 -0.00 26 6 -0.00 0.01 -0.01 0.16 -0.10 0.03 -0.01 0.01 -0.01 27 6 0.01 -0.00 -0.01 -0.09 -0.02 0.15 -0.00 0.01 -0.01 28 6 -0.01 0.00 0.00 -0.06 0.10 -0.14 -0.00 -0.01 0.03 29 6 -0.01 0.00 0.00 0.14 -0.09 0.02 -0.02 0.01 0.00 30 6 0.01 -0.00 -0.00 -0.06 -0.02 0.11 0.01 0.00 -0.02 31 6 0.01 -0.00 -0.00 -0.07 0.11 -0.16 0.02 -0.01 0.01 32 1 0.01 0.01 -0.01 -0.05 -0.05 0.03 -0.07 -0.08 0.04 33 1 0.01 0.01 -0.01 -0.13 -0.08 0.03 -0.15 -0.07 0.01 34 1 -0.09 0.05 0.01 0.23 -0.12 -0.03 0.01 -0.00 0.00 35 1 0.00 -0.09 -0.13 -0.20 -0.03 0.55 0.04 -0.11 -0.38 36 1 0.05 0.00 -0.06 -0.05 0.02 0.00 0.03 -0.01 -0.00 37 1 0.12 -0.07 0.17 -0.02 0.02 -0.09 0.01 -0.01 0.04 38 1 0.53 -0.26 0.03 -0.09 0.05 -0.04 0.05 -0.03 0.02 39 1 -0.04 0.06 -0.43 0.00 -0.00 0.02 -0.00 0.00 -0.01 40 1 -0.03 0.02 -0.08 0.01 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.01 -0.00 0.03 0.03 -0.01 -0.05 -0.02 0.00 -0.00 42 1 0.03 -0.02 0.00 -0.15 0.06 0.04 -0.02 0.01 0.00 43 1 0.01 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.00 0.02 44 1 -0.01 -0.00 0.01 0.27 0.31 0.10 0.41 0.58 0.32 45 1 0.00 -0.01 -0.01 -0.03 0.06 0.03 0.03 0.27 0.09 46 1 -0.02 0.02 0.07 0.05 -0.01 -0.12 -0.06 -0.03 0.04 47 1 0.02 -0.02 0.05 -0.04 0.04 -0.10 0.07 -0.10 0.02 48 1 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 -0.09 -0.05 100 101 102 A A A Frequencies -- 1383.9227 1394.8429 1400.5551 Red. masses -- 3.8545 2.1024 2.6578 Frc consts -- 4.3495 2.4099 3.0716 IR Inten -- 1.5657 4.6638 37.9059 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 5 7 0.04 -0.01 0.02 0.14 0.00 0.12 -0.03 -0.00 -0.02 6 7 -0.02 0.00 -0.02 -0.06 0.01 -0.04 0.01 -0.00 0.01 7 7 -0.03 -0.00 -0.02 -0.07 -0.01 -0.03 0.02 0.00 0.01 8 7 0.01 0.02 -0.07 -0.00 0.00 -0.01 0.03 0.03 -0.12 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 11 6 0.03 0.01 0.01 0.05 0.04 -0.02 -0.02 -0.01 -0.00 12 6 0.00 0.02 0.01 -0.12 -0.11 -0.09 0.01 0.02 0.01 13 6 -0.05 0.03 -0.00 0.04 0.00 0.02 0.01 -0.03 0.02 14 6 -0.03 -0.03 0.11 0.02 0.02 -0.03 0.06 0.02 -0.13 15 6 -0.00 -0.00 -0.04 -0.00 0.01 0.02 0.01 -0.01 0.04 16 6 0.04 0.01 -0.05 -0.01 -0.01 0.03 -0.08 0.00 0.08 17 6 0.03 0.00 -0.04 -0.00 0.00 -0.00 0.02 0.01 -0.05 18 6 -0.04 -0.04 0.18 -0.00 -0.00 -0.00 -0.05 -0.05 0.20 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.02 0.01 -0.12 0.00 -0.00 -0.00 0.01 0.01 -0.09 21 6 0.01 -0.01 0.03 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 -0.09 0.04 0.02 -0.00 0.00 -0.00 -0.09 0.04 0.00 23 6 0.06 -0.02 -0.06 0.00 -0.00 -0.00 0.04 -0.02 -0.03 24 6 0.04 -0.03 0.08 0.00 -0.00 0.00 0.05 -0.03 0.08 25 6 -0.08 0.04 -0.01 -0.00 0.00 0.00 -0.07 0.04 -0.02 26 6 0.10 -0.06 0.04 0.02 -0.02 -0.01 -0.01 0.01 -0.02 27 6 -0.03 -0.03 0.11 -0.02 0.00 0.01 -0.00 0.01 -0.02 28 6 -0.05 0.10 -0.16 -0.01 0.01 -0.01 0.00 -0.02 0.04 29 6 0.10 -0.06 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 30 6 -0.05 -0.02 0.12 -0.00 0.00 0.00 0.01 0.00 -0.03 31 6 -0.05 0.08 -0.13 0.00 0.00 -0.01 0.01 -0.01 0.02 32 1 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 33 1 0.05 0.02 0.00 0.11 0.08 -0.04 -0.02 -0.01 -0.00 34 1 -0.37 0.19 0.03 -0.14 0.08 0.01 0.19 -0.07 -0.00 35 1 0.26 0.11 -0.51 -0.14 -0.11 0.17 -0.31 -0.13 0.71 36 1 0.12 -0.03 0.00 0.01 -0.00 0.00 0.17 -0.05 0.02 37 1 0.04 -0.03 0.13 -0.00 0.00 -0.00 0.04 -0.02 0.08 38 1 0.18 -0.10 0.06 0.00 -0.00 -0.00 0.23 -0.12 0.05 39 1 -0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.11 40 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.01 41 1 0.02 -0.03 0.04 -0.01 -0.00 0.00 -0.01 0.01 -0.01 42 1 0.04 -0.03 0.03 -0.03 0.02 0.01 -0.04 0.02 -0.00 43 1 0.05 -0.01 -0.04 -0.01 0.00 0.00 -0.03 -0.00 0.04 44 1 -0.17 -0.24 -0.09 -0.01 0.19 0.27 0.06 0.05 -0.04 45 1 -0.02 -0.04 -0.02 0.40 0.66 0.26 -0.01 -0.13 -0.04 46 1 -0.03 0.03 0.15 -0.01 -0.04 -0.09 0.07 0.03 -0.12 47 1 0.01 0.01 0.13 0.02 -0.05 -0.09 -0.06 0.05 -0.11 48 1 -0.00 0.02 -0.03 0.02 -0.07 -0.01 -0.00 0.02 0.04 103 104 105 A A A Frequencies -- 1413.9219 1433.2477 1453.0761 Red. masses -- 1.2343 4.9105 2.2250 Frc consts -- 1.4538 5.9431 2.7679 IR Inten -- 9.0677 16.0594 11.1126 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 4 8 -0.01 0.01 -0.00 -0.02 0.00 0.01 -0.02 -0.01 0.04 5 7 0.00 -0.00 0.01 0.00 0.09 -0.12 0.04 0.02 0.01 6 7 -0.00 -0.00 0.00 0.17 0.12 -0.06 -0.03 -0.02 0.01 7 7 0.01 0.00 0.00 -0.22 -0.02 -0.09 -0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 -0.01 -0.19 -0.20 0.14 0.02 0.02 -0.02 11 6 -0.01 0.00 -0.01 0.29 0.03 0.13 -0.02 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.07 -0.09 14 6 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.00 0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 22 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.02 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.10 -0.02 -0.08 27 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.10 0.04 0.03 28 6 -0.00 -0.00 0.01 -0.00 -0.01 0.03 0.01 -0.06 0.11 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.09 -0.01 -0.07 30 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.04 0.01 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.08 32 1 -0.00 -0.01 0.01 0.01 0.23 -0.29 -0.01 -0.05 0.05 33 1 0.00 0.01 -0.01 -0.17 -0.34 0.33 0.07 0.05 -0.02 34 1 -0.01 -0.01 -0.01 0.20 -0.10 -0.01 0.61 -0.33 -0.04 35 1 -0.05 -0.06 0.01 0.00 -0.01 -0.03 0.19 0.18 -0.15 36 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.07 38 1 -0.00 0.00 0.00 0.02 -0.01 0.00 0.06 -0.03 -0.01 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.08 40 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.05 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.00 0.02 -0.04 0.05 0.07 -0.24 42 1 -0.01 0.01 0.00 -0.07 0.04 -0.01 -0.25 0.16 -0.07 43 1 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.06 -0.14 44 1 0.03 0.07 0.05 0.10 0.17 0.18 -0.02 -0.11 -0.19 45 1 0.04 0.07 0.03 -0.34 -0.07 -0.04 0.15 0.11 0.09 46 1 0.20 0.37 0.40 0.01 0.03 0.07 -0.03 -0.02 0.09 47 1 -0.23 0.35 0.38 -0.01 0.03 0.05 0.01 0.00 -0.02 48 1 0.00 0.53 0.12 -0.02 0.06 0.01 -0.09 0.01 -0.01 106 107 108 A A A Frequencies -- 1463.3466 1481.0396 1499.9443 Red. masses -- 3.2531 1.5932 1.0922 Frc consts -- 4.1043 2.0590 1.4478 IR Inten -- 16.4152 40.6966 5.6629 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 5 7 0.01 0.00 -0.00 -0.05 -0.06 0.03 0.00 0.01 -0.00 6 7 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.00 0.00 -0.00 8 7 0.01 0.01 -0.05 -0.00 -0.00 0.00 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.09 0.03 -0.05 -0.01 0.00 0.01 13 6 -0.01 0.01 -0.01 -0.01 -0.02 0.06 -0.01 -0.01 0.03 14 6 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.03 16 6 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 17 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.02 -0.04 0.12 0.00 0.00 -0.01 0.01 -0.00 -0.00 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.04 -0.01 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.15 0.09 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.10 -0.06 0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.08 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.13 0.07 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.11 -0.06 0.12 -0.00 0.00 -0.00 -0.01 0.00 -0.00 26 6 0.03 -0.01 -0.03 0.07 -0.01 -0.07 0.02 -0.00 -0.02 27 6 -0.03 0.01 0.01 -0.05 0.03 -0.00 -0.01 0.01 -0.00 28 6 0.00 -0.01 0.03 -0.01 -0.02 0.07 -0.00 -0.01 0.03 29 6 0.02 -0.00 -0.02 0.04 -0.01 -0.03 0.01 -0.00 -0.01 30 6 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.01 0.00 0.01 31 6 -0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 -0.01 0.01 0.02 0.05 -0.04 -0.00 -0.00 0.00 33 1 0.01 0.00 -0.00 -0.06 -0.01 -0.02 0.00 -0.00 0.00 34 1 0.09 -0.04 -0.00 -0.26 0.13 0.01 -0.11 0.07 0.01 35 1 0.01 0.01 0.03 -0.02 -0.02 0.02 -0.02 0.05 0.09 36 1 0.10 -0.04 0.05 -0.01 0.00 0.00 0.01 -0.00 0.01 37 1 0.06 -0.07 0.51 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.30 0.14 0.11 0.00 -0.00 -0.00 0.01 -0.01 0.00 39 1 0.04 -0.06 0.47 -0.00 0.00 -0.01 0.01 -0.00 0.01 40 1 -0.32 0.15 0.08 0.00 -0.01 -0.00 0.01 -0.01 0.00 41 1 0.01 0.02 -0.05 -0.02 0.04 -0.05 -0.01 0.01 -0.02 42 1 -0.07 0.04 -0.02 -0.13 0.08 -0.03 -0.04 0.03 -0.01 43 1 -0.00 0.01 -0.03 -0.01 0.02 -0.04 0.00 0.01 -0.02 44 1 0.00 -0.01 -0.04 -0.33 -0.20 0.56 0.05 0.03 -0.09 45 1 0.03 -0.01 0.01 -0.52 0.27 -0.06 0.07 -0.08 -0.01 46 1 -0.00 0.00 0.01 0.02 0.02 -0.04 -0.21 -0.33 -0.16 47 1 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.28 -0.27 0.54 48 1 -0.02 -0.01 -0.00 0.03 -0.02 -0.00 0.47 0.29 0.08 109 110 111 A A A Frequencies -- 1503.4711 1507.1792 1509.7482 Red. masses -- 1.4495 1.5060 1.9346 Frc consts -- 1.9304 2.0156 2.5980 IR Inten -- 19.5637 0.3028 72.8857 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 4 8 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.02 -0.00 0.02 5 7 0.02 0.01 -0.01 -0.07 -0.09 0.07 -0.09 -0.12 0.09 6 7 -0.02 -0.02 0.01 0.04 0.04 -0.03 0.05 0.05 -0.04 7 7 -0.01 -0.00 -0.00 0.03 0.00 0.01 0.04 0.01 0.01 8 7 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.02 -0.01 -0.04 -0.04 0.03 -0.04 -0.05 0.04 11 6 -0.01 -0.01 0.01 0.01 0.06 -0.06 0.01 0.07 -0.08 12 6 0.04 -0.02 -0.01 0.01 0.03 -0.01 0.03 0.03 -0.02 13 6 0.01 0.03 -0.09 -0.01 0.00 0.01 0.01 0.04 -0.07 14 6 0.00 -0.00 -0.01 0.02 0.01 -0.02 -0.03 -0.02 0.02 15 6 0.01 0.01 -0.02 0.03 0.02 -0.02 -0.03 -0.01 0.01 16 6 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.02 17 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 18 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.02 0.00 0.01 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 26 6 -0.05 -0.01 0.08 0.00 0.00 -0.01 -0.03 -0.00 0.04 27 6 0.04 -0.02 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 28 6 0.01 0.02 -0.06 0.00 -0.00 0.01 0.01 0.01 -0.04 29 6 -0.04 0.00 0.04 0.01 -0.00 -0.01 -0.02 0.00 0.02 30 6 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.00 -0.01 31 6 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.01 32 1 -0.01 -0.03 0.04 0.03 0.10 -0.11 0.04 0.12 -0.13 33 1 0.04 0.02 -0.00 -0.11 -0.03 -0.03 -0.14 -0.04 -0.04 34 1 0.42 -0.22 -0.03 -0.04 0.03 0.00 0.33 -0.16 -0.02 35 1 0.02 0.05 0.04 -0.03 -0.04 0.05 0.08 0.10 -0.05 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 39 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 40 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 41 1 0.01 -0.03 0.05 0.01 0.01 -0.01 0.02 -0.02 0.00 42 1 0.09 -0.06 0.04 -0.00 0.01 -0.01 0.05 -0.04 0.01 43 1 -0.02 -0.02 0.07 0.01 0.00 -0.02 0.00 -0.01 0.02 44 1 -0.21 -0.14 0.35 0.04 -0.02 -0.19 -0.08 -0.12 -0.07 45 1 -0.36 0.29 0.02 0.32 0.01 0.04 0.25 0.23 0.08 46 1 -0.20 -0.23 0.22 -0.26 -0.24 0.49 0.18 0.14 -0.42 47 1 0.19 -0.21 0.11 0.19 -0.27 -0.16 -0.12 0.19 0.23 48 1 -0.09 0.23 0.05 -0.46 0.23 0.04 0.45 -0.13 -0.02 112 113 114 A A A Frequencies -- 1529.9905 1548.8606 1576.6020 Red. masses -- 3.3200 3.6621 6.6551 Frc consts -- 4.5790 5.1761 9.7466 IR Inten -- 9.6030 200.0315 37.5424 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 8 7 0.03 -0.02 0.05 0.00 -0.00 -0.00 -0.25 0.13 -0.21 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 13 6 -0.00 0.01 -0.02 0.04 -0.03 0.02 0.01 -0.01 0.03 14 6 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.04 -0.09 15 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 16 6 -0.06 0.05 -0.10 -0.01 0.00 0.00 0.31 -0.20 0.36 17 6 -0.19 0.05 0.01 0.00 0.00 -0.00 -0.02 0.01 0.00 18 6 0.24 -0.06 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.06 19 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.03 -0.02 0.04 -0.00 0.00 -0.00 0.11 -0.06 0.05 21 6 0.00 0.01 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.03 22 6 -0.09 0.04 0.01 -0.00 0.00 -0.00 -0.05 0.03 -0.02 23 6 0.07 -0.04 0.12 0.00 -0.00 -0.00 0.03 -0.03 0.13 24 6 0.04 -0.01 -0.11 -0.00 0.00 0.00 -0.01 0.02 -0.15 25 6 -0.15 0.07 -0.01 0.00 -0.00 -0.00 -0.09 0.04 0.04 26 6 -0.00 0.00 0.01 -0.12 0.11 -0.11 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.03 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.18 -0.05 -0.09 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 -0.06 0.07 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.11 -0.03 0.20 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.21 -0.08 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 33 1 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 34 1 0.11 -0.05 0.00 0.08 -0.04 0.00 -0.11 0.07 -0.01 35 1 0.01 -0.00 0.05 -0.06 -0.06 0.06 0.05 0.06 -0.30 36 1 0.13 -0.10 0.20 0.00 -0.00 -0.00 -0.09 0.02 -0.04 37 1 0.14 -0.10 0.28 0.00 -0.00 0.00 0.08 -0.05 0.15 38 1 0.36 -0.19 0.08 0.00 -0.00 0.00 0.22 -0.11 0.02 39 1 0.19 -0.12 0.31 -0.00 0.00 -0.00 0.15 -0.10 0.29 40 1 0.43 -0.21 0.08 -0.00 0.00 -0.00 0.25 -0.14 0.10 41 1 0.00 -0.00 -0.00 0.28 0.01 -0.37 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.35 -0.14 -0.12 0.01 -0.00 -0.00 43 1 -0.00 -0.00 0.00 0.32 0.04 -0.49 0.01 -0.00 -0.00 44 1 -0.03 -0.03 0.03 -0.01 0.04 0.11 0.04 0.03 -0.04 45 1 -0.01 0.07 0.02 -0.09 0.01 -0.02 0.03 -0.09 -0.02 46 1 0.06 0.06 -0.08 -0.00 0.00 0.01 -0.06 -0.05 0.13 47 1 -0.05 0.06 -0.04 0.00 -0.00 0.02 0.05 -0.06 0.07 48 1 0.03 -0.10 -0.02 0.01 0.02 0.01 -0.04 0.18 0.04 115 116 117 A A A Frequencies -- 1586.5385 1589.9943 1631.2642 Red. masses -- 4.6942 5.2677 7.4563 Frc consts -- 6.9616 7.8463 11.6903 IR Inten -- 63.3609 1.7791 0.5640 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.15 -0.08 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.08 -0.10 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.18 -0.10 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.09 0.05 -0.07 -0.08 0.04 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.16 0.20 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.31 0.17 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 12 6 0.04 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.01 -0.00 0.01 0.08 -0.05 0.07 0.08 -0.04 0.07 17 6 0.00 -0.00 -0.00 -0.24 0.06 0.00 -0.09 0.02 0.02 18 6 -0.01 0.00 -0.00 0.34 -0.12 0.09 0.15 -0.03 -0.05 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.02 20 6 0.00 -0.00 0.00 -0.14 0.08 -0.18 -0.26 0.09 0.30 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.14 0.07 -0.01 -0.23 22 6 -0.00 0.00 -0.00 0.17 -0.08 -0.03 -0.20 0.09 0.10 23 6 0.00 -0.00 0.00 -0.15 0.08 -0.02 0.20 -0.07 -0.27 24 6 -0.00 0.00 -0.01 0.05 -0.03 0.08 -0.05 0.00 0.24 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.21 -0.09 -0.12 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.12 -0.38 0.40 -0.00 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.39 -0.36 0.23 -0.01 -0.01 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.00 0.00 -0.01 35 1 -0.00 -0.00 -0.01 0.02 0.02 -0.08 0.02 0.01 -0.08 36 1 -0.00 0.00 -0.00 0.16 -0.11 0.25 -0.03 -0.03 0.07 37 1 0.01 -0.00 0.01 -0.21 0.11 -0.39 0.22 -0.12 0.16 38 1 0.01 -0.01 0.00 -0.33 0.18 -0.12 0.23 -0.14 0.18 39 1 0.01 -0.00 0.01 -0.07 0.06 -0.29 -0.22 0.12 -0.20 40 1 0.01 -0.01 0.00 -0.18 0.10 -0.07 -0.21 0.12 -0.20 41 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.05 0.00 0.00 -0.01 0.01 0.01 -0.01 45 1 0.10 -0.00 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 46 1 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.00 0.02 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 48 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 0.01 118 119 120 A A A Frequencies -- 1669.0696 1685.5315 1693.2802 Red. masses -- 7.7031 6.0184 7.8930 Frc consts -- 12.6434 10.0740 13.3337 IR Inten -- 13.9438 32.3263 7.5560 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.15 0.08 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.10 0.25 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.10 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.25 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.30 0.17 -0.03 0.00 -0.00 -0.00 0.07 0.06 -0.24 27 6 0.18 -0.07 -0.06 -0.00 0.00 0.00 -0.16 -0.07 0.36 28 6 -0.28 0.19 -0.08 0.00 0.00 -0.00 0.02 0.12 -0.31 29 6 0.38 -0.21 0.01 -0.00 0.00 0.00 -0.07 -0.03 0.15 30 6 -0.18 0.09 0.02 0.00 0.00 -0.00 0.15 0.06 -0.33 31 6 0.20 -0.17 0.14 -0.00 -0.00 0.00 -0.00 -0.14 0.32 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.07 -0.04 0.01 -0.01 0.00 0.00 -0.06 0.03 -0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.00 0.02 -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 0.31 -0.16 -0.05 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.03 -0.05 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.16 0.05 0.00 -0.00 -0.00 41 1 0.01 -0.10 0.22 0.00 0.00 -0.00 0.28 -0.01 -0.32 42 1 -0.47 0.23 0.07 0.00 -0.00 0.00 0.03 -0.09 0.17 43 1 -0.10 0.12 -0.15 -0.00 -0.00 0.00 -0.25 0.01 0.29 44 1 0.01 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.04 45 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.01 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2369.0031 3077.8744 3119.0113 Red. masses -- 12.6768 1.0351 1.0612 Frc consts -- 41.9171 5.7774 6.0822 IR Inten -- 51.1256 17.2559 7.4505 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.40 0.23 -0.36 -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 0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.55 -0.32 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.00 -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 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.22 -0.16 0.07 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.49 0.41 -0.19 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.21 0.65 46 1 0.00 -0.00 -0.00 -0.42 0.27 -0.10 -0.03 0.02 -0.01 47 1 -0.00 -0.00 -0.00 0.51 0.35 -0.10 -0.01 -0.01 0.00 48 1 -0.00 0.00 -0.00 -0.02 -0.18 0.56 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3124.1716 3162.8863 3180.3834 Red. masses -- 1.0826 1.1032 1.1028 Frc consts -- 6.2258 6.5024 6.5723 IR Inten -- 3.3100 19.5694 5.2464 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.04 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.05 0.05 -0.06 -0.07 0.03 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.74 -0.54 0.23 -0.02 0.01 -0.01 0.11 -0.08 0.03 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.14 -0.11 0.05 -0.00 0.00 -0.00 -0.05 0.04 -0.02 45 1 0.03 0.07 -0.21 -0.00 -0.00 0.00 0.01 0.02 -0.07 46 1 -0.10 0.06 -0.03 -0.06 0.06 -0.03 0.69 -0.46 0.16 47 1 -0.04 -0.03 0.01 -0.58 -0.40 0.10 0.22 0.17 -0.05 48 1 0.00 0.01 -0.04 -0.00 -0.20 0.66 -0.02 -0.12 0.39 127 128 129 A A A Frequencies -- 3183.6243 3215.3872 3227.8946 Red. masses -- 1.1071 1.0884 1.0892 Frc consts -- 6.6115 6.6302 6.6865 IR Inten -- 2.6980 4.8279 0.9927 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.03 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.74 -0.36 -0.35 -0.04 0.02 0.02 38 1 -0.00 0.00 0.00 -0.07 -0.00 0.43 0.00 0.00 -0.01 39 1 0.00 -0.00 -0.00 0.03 -0.02 -0.02 0.71 -0.32 -0.32 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.08 -0.01 0.53 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.53 -0.44 0.20 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.11 -0.20 0.64 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.07 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3233.3301 3235.7511 3243.9047 Red. masses -- 1.0892 1.0956 1.0954 Frc consts -- 6.7092 6.7587 6.7917 IR Inten -- 1.1593 2.9811 0.5027 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.02 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.36 0.18 0.16 0.04 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.13 -0.01 0.88 0.01 0.00 -0.07 39 1 -0.00 0.00 0.00 -0.05 0.02 0.02 -0.45 0.20 0.20 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.06 -0.13 -0.01 0.83 41 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.07 0.19 -0.51 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.60 -0.47 0.33 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3247.5782 3267.4439 3287.4878 Red. masses -- 1.0964 1.0915 1.0954 Frc consts -- 6.8132 6.8659 6.9751 IR Inten -- 0.2366 8.4105 5.3196 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.03 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.04 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.01 0.38 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.33 -0.21 0.45 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 0.01 -0.00 0.72 -0.55 0.41 -0.00 0.00 -0.00 42 1 -0.11 -0.28 0.77 -0.00 -0.01 0.02 0.00 0.00 -0.00 43 1 0.40 -0.31 0.21 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3291.2817 3292.8223 3646.7341 Red. masses -- 1.1008 1.0950 1.0665 Frc consts -- 7.0258 6.9955 8.3568 IR Inten -- 0.4937 5.1000 489.0982 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.06 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.05 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.04 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.52 -0.01 -0.29 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.44 -0.29 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.41 0.91 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 -0.49 -0.18 0.84 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7702.32736******************** X 0.08643 0.97341 -0.21213 Y -0.50506 0.22635 0.83287 Z 0.85874 0.03516 0.51120 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01125 0.00355 0.00317 Rotational constants (GHZ): 0.23431 0.07405 0.06609 Zero-point vibrational energy 948809.7 (Joules/Mol) 226.77096 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.42 34.46 38.69 46.98 53.08 (Kelvin) 70.54 92.43 100.33 114.83 124.92 155.96 202.22 222.62 232.23 254.43 281.14 297.08 324.92 335.04 371.96 401.68 414.09 424.76 448.32 477.62 496.29 557.93 568.29 587.80 588.09 600.65 629.83 647.80 679.34 696.02 776.52 788.49 814.25 821.23 834.46 848.61 864.33 909.65 933.01 947.41 950.42 981.71 1009.26 1017.96 1039.18 1054.39 1063.51 1113.06 1125.87 1131.87 1136.80 1161.08 1195.16 1223.19 1223.55 1250.59 1268.09 1295.88 1297.84 1307.47 1343.99 1356.61 1389.93 1403.79 1407.89 1429.85 1445.78 1481.68 1495.18 1497.67 1525.05 1546.48 1577.49 1618.46 1628.52 1656.63 1665.78 1682.98 1707.23 1727.98 1749.30 1761.18 1786.85 1792.72 1797.42 1809.50 1831.97 1899.37 1911.94 1916.42 1923.30 1948.11 1981.20 1984.31 1991.16 2006.87 2015.09 2034.32 2062.12 2090.65 2105.43 2130.89 2158.09 2163.16 2168.49 2172.19 2201.32 2228.46 2268.38 2282.68 2287.65 2347.03 2401.42 2425.10 2436.25 3408.47 4428.37 4487.56 4494.99 4550.69 4575.86 4580.53 4626.22 4644.22 4652.04 4655.52 4667.26 4672.54 4701.12 4729.96 4735.42 4737.64 5246.84 Zero-point correction= 0.361383 (Hartree/Particle) Thermal correction to Energy= 0.387664 Thermal correction to Enthalpy= 0.388609 Thermal correction to Gibbs Free Energy= 0.301463 Sum of electronic and zero-point Energies= -1793.881158 Sum of electronic and thermal Energies= -1793.854876 Sum of electronic and thermal Enthalpies= -1793.853932 Sum of electronic and thermal Free Energies= -1793.941077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.263 100.790 183.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.881 Vibrational 241.486 94.828 102.417 Vibration 1 0.593 1.987 7.415 Vibration 2 0.593 1.985 6.276 Vibration 3 0.593 1.984 6.046 Vibration 4 0.594 1.983 5.661 Vibration 5 0.594 1.982 5.419 Vibration 6 0.595 1.978 4.856 Vibration 7 0.597 1.971 4.322 Vibration 8 0.598 1.969 4.161 Vibration 9 0.600 1.963 3.896 Vibration 10 0.601 1.958 3.730 Vibration 11 0.606 1.943 3.297 Vibration 12 0.615 1.913 2.796 Vibration 13 0.620 1.897 2.613 Vibration 14 0.622 1.890 2.533 Vibration 15 0.628 1.871 2.362 Vibration 16 0.636 1.846 2.176 Vibration 17 0.641 1.831 2.075 Vibration 18 0.650 1.802 1.912 Vibration 19 0.654 1.791 1.857 Vibration 20 0.667 1.748 1.672 Vibration 21 0.680 1.712 1.539 Vibration 22 0.685 1.696 1.487 Vibration 23 0.689 1.683 1.444 Vibration 24 0.700 1.652 1.354 Vibration 25 0.714 1.612 1.251 Vibration 26 0.723 1.586 1.189 Vibration 27 0.756 1.496 1.009 Vibration 28 0.762 1.481 0.981 Vibration 29 0.773 1.452 0.932 Vibration 30 0.773 1.451 0.931 Vibration 31 0.781 1.432 0.901 Vibration 32 0.798 1.388 0.834 Vibration 33 0.809 1.360 0.795 Vibration 34 0.829 1.312 0.732 Vibration 35 0.840 1.286 0.700 Vibration 36 0.895 1.162 0.566 Vibration 37 0.903 1.144 0.548 Vibration 38 0.922 1.105 0.512 Vibration 39 0.927 1.094 0.503 Vibration 40 0.937 1.075 0.485 Vibration 41 0.947 1.054 0.468 Vibration 42 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.217067-138 -138.663406 -319.284292 Total V=0 0.363804D+28 27.560868 63.461243 Vib (Bot) 0.235785-154 -154.627484 -356.042940 Vib (Bot) 1 0.153484D+02 1.186062 2.731008 Vib (Bot) 2 0.864628D+01 0.936829 2.157129 Vib (Bot) 3 0.770046D+01 0.886517 2.041280 Vib (Bot) 4 0.634015D+01 0.802099 1.846902 Vib (Bot) 5 0.560919D+01 0.748900 1.724407 Vib (Bot) 6 0.421703D+01 0.625007 1.439132 Vib (Bot) 7 0.321287D+01 0.506894 1.167166 Vib (Bot) 8 0.295777D+01 0.470965 1.084436 Vib (Bot) 9 0.258046D+01 0.411698 0.947969 Vib (Bot) 10 0.236928D+01 0.374616 0.862585 Vib (Bot) 11 0.189003D+01 0.276470 0.636595 Vib (Bot) 12 0.144647D+01 0.160309 0.369125 Vib (Bot) 13 0.130870D+01 0.116838 0.269031 Vib (Bot) 14 0.125199D+01 0.097601 0.224735 Vib (Bot) 15 0.113700D+01 0.055760 0.128392 Vib (Bot) 16 0.102222D+01 0.009545 0.021978 Vib (Bot) 17 0.963245D+00 -0.016263 -0.037448 Vib (Bot) 18 0.873728D+00 -0.058624 -0.134986 Vib (Bot) 19 0.844750D+00 -0.073272 -0.168715 Vib (Bot) 20 0.751840D+00 -0.123875 -0.285232 Vib (Bot) 21 0.688966D+00 -0.161802 -0.372563 Vib (Bot) 22 0.665250D+00 -0.177015 -0.407592 Vib (Bot) 23 0.645908D+00 -0.189829 -0.437098 Vib (Bot) 24 0.606286D+00 -0.217322 -0.500403 Vib (Bot) 25 0.562174D+00 -0.250129 -0.575944 Vib (Bot) 26 0.536619D+00 -0.270334 -0.622467 Vib (Bot) 27 0.463708D+00 -0.333756 -0.768501 Vib (Bot) 28 0.452904D+00 -0.343994 -0.792075 Vib (Bot) 29 0.433525D+00 -0.362986 -0.835805 Vib (Bot) 30 0.433253D+00 -0.363259 -0.836434 Vib (Bot) 31 0.421413D+00 -0.375293 -0.864143 Vib (Bot) 32 0.395607D+00 -0.402736 -0.927335 Vib (Bot) 33 0.380799D+00 -0.419304 -0.965484 Vib (Bot) 34 0.356584D+00 -0.447838 -1.031185 Vib (Bot) 35 0.344610D+00 -0.462672 -1.065342 Vib (Bot) 36 0.293640D+00 -0.532186 -1.225402 Vib (Bot) 37 0.286899D+00 -0.542271 -1.248625 Vib (Bot) 38 0.273042D+00 -0.563771 -1.298130 Vib (Bot) 39 0.269429D+00 -0.569556 -1.311452 Vib (Bot) 40 0.262743D+00 -0.580469 -1.336578 Vib (Bot) 41 0.255815D+00 -0.592074 -1.363302 Vib (Bot) 42 0.248371D+00 -0.604900 -1.392833 Vib (V=0) 0.395175D+12 11.596790 26.702595 Vib (V=0) 1 0.158565D+02 1.200207 2.763579 Vib (V=0) 2 0.916072D+01 0.961930 2.214925 Vib (V=0) 3 0.821667D+01 0.914696 2.106165 Vib (V=0) 4 0.685983D+01 0.836313 1.925683 Vib (V=0) 5 0.613143D+01 0.787562 1.813429 Vib (V=0) 6 0.474657D+01 0.676380 1.557422 Vib (V=0) 7 0.375155D+01 0.574210 1.322168 Vib (V=0) 8 0.349974D+01 0.544035 1.252687 Vib (V=0) 9 0.312846D+01 0.495330 1.140540 Vib (V=0) 10 0.292146D+01 0.465600 1.072084 Vib (V=0) 11 0.245505D+01 0.390061 0.898148 Vib (V=0) 12 0.203045D+01 0.307592 0.708256 Vib (V=0) 13 0.190096D+01 0.278972 0.642358 Vib (V=0) 14 0.184814D+01 0.266735 0.614180 Vib (V=0) 15 0.174208D+01 0.241068 0.555080 Vib (V=0) 16 0.163795D+01 0.214301 0.493447 Vib (V=0) 17 0.158528D+01 0.200107 0.460763 Vib (V=0) 18 0.150668D+01 0.178021 0.409907 Vib (V=0) 19 0.148163D+01 0.170740 0.393144 Vib (V=0) 20 0.140292D+01 0.147033 0.338555 Vib (V=0) 21 0.135128D+01 0.130745 0.301051 Vib (V=0) 22 0.133220D+01 0.124570 0.286832 Vib (V=0) 23 0.131682D+01 0.119527 0.275221 Vib (V=0) 24 0.128586D+01 0.109195 0.251431 Vib (V=0) 25 0.125236D+01 0.097728 0.225027 Vib (V=0) 26 0.123346D+01 0.091124 0.209821 Vib (V=0) 27 0.118193D+01 0.072591 0.167146 Vib (V=0) 28 0.117463D+01 0.069900 0.160951 Vib (V=0) 29 0.116177D+01 0.065121 0.149948 Vib (V=0) 30 0.116159D+01 0.065055 0.149794 Vib (V=0) 31 0.115390D+01 0.062169 0.143150 Vib (V=0) 32 0.113758D+01 0.055981 0.128901 Vib (V=0) 33 0.112850D+01 0.052500 0.120886 Vib (V=0) 34 0.111413D+01 0.046935 0.108071 Vib (V=0) 35 0.110725D+01 0.044247 0.101882 Vib (V=0) 36 0.107985D+01 0.033363 0.076821 Vib (V=0) 37 0.107646D+01 0.032000 0.073682 Vib (V=0) 38 0.106969D+01 0.029260 0.067373 Vib (V=0) 39 0.106797D+01 0.028560 0.065761 Vib (V=0) 40 0.106483D+01 0.027281 0.062816 Vib (V=0) 41 0.106164D+01 0.025978 0.059816 Vib (V=0) 42 0.105829D+01 0.024605 0.056655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.256292D+08 7.408735 17.059242 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000001174 -0.000000913 2 9 0.000000171 -0.000000652 -0.000000313 3 9 0.000001002 0.000001108 0.000000665 4 8 0.000000533 0.000000317 0.000000084 5 7 -0.000000759 0.000000011 0.000000342 6 7 -0.000001317 0.000000420 0.000000986 7 7 -0.000000893 0.000000639 0.000000921 8 7 0.000000229 -0.000000565 0.000000731 9 7 -0.000000718 0.000000786 0.000000311 10 6 -0.000001603 0.000001277 0.000000101 11 6 -0.000000698 0.000000745 0.000001056 12 6 -0.000000179 0.000000217 -0.000000293 13 6 -0.000000327 -0.000000622 -0.000000245 14 6 -0.000000112 0.000000127 -0.000000707 15 6 0.000001379 -0.000000037 -0.000000905 16 6 -0.000000096 -0.000000443 -0.000001147 17 6 0.000000756 -0.000001001 -0.000001223 18 6 -0.000000557 -0.000000665 -0.000000639 19 6 0.000000171 0.000000255 0.000000605 20 6 0.000000118 -0.000000274 -0.000000850 21 6 -0.000000271 -0.000000710 0.000000571 22 6 -0.000001474 0.000000242 -0.000000617 23 6 0.000000043 -0.000000151 0.000000477 24 6 -0.000000945 0.000000971 -0.000000272 25 6 0.000000557 -0.000000256 0.000000681 26 6 0.000000468 0.000000148 0.000000223 27 6 0.000000476 0.000000644 0.000000436 28 6 0.000001050 0.000000731 0.000000230 29 6 0.000000342 0.000000343 0.000000692 30 6 0.000000388 0.000000143 -0.000000058 31 6 -0.000000106 0.000000096 -0.000000797 32 1 -0.000000724 0.000001158 0.000001436 33 1 -0.000000646 0.000000322 0.000000595 34 1 0.000000250 0.000000073 0.000000324 35 1 0.000000527 -0.000001026 -0.000000517 36 1 -0.000000720 -0.000001337 -0.000000597 37 1 -0.000000631 -0.000000919 -0.000000538 38 1 -0.000000725 -0.000000465 -0.000000084 39 1 0.000000733 0.000000476 0.000000366 40 1 0.000000367 0.000000269 0.000000098 41 1 0.000000858 0.000000681 0.000000453 42 1 0.000000958 0.000000685 -0.000000163 43 1 0.000000562 -0.000000456 -0.000000073 44 1 -0.000000688 -0.000000462 -0.000000080 45 1 -0.000000745 -0.000000275 0.000000034 46 1 0.000001132 -0.000000201 -0.000000430 47 1 0.000000963 -0.000000817 -0.000000768 48 1 0.000001178 -0.000000377 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00006 0.00012 0.00017 0.00034 0.00047 Eigenvalues --- 0.00066 0.00087 0.00131 0.00148 0.00183 Eigenvalues --- 0.00224 0.00265 0.00523 0.00690 0.00850 Eigenvalues --- 0.00875 0.01008 0.01144 0.01325 0.01423 Eigenvalues --- 0.01462 0.01486 0.01706 0.02029 0.02092 Eigenvalues --- 0.02413 0.02620 0.02650 0.03232 0.03285 Eigenvalues --- 0.03426 0.03542 0.03771 0.03918 0.04024 Eigenvalues --- 0.04579 0.04948 0.05025 0.05236 0.05315 Eigenvalues --- 0.05702 0.05920 0.05956 0.06083 0.06189 Eigenvalues --- 0.06367 0.07055 0.07418 0.07753 0.08026 Eigenvalues --- 0.08329 0.08482 0.08769 0.09192 0.09287 Eigenvalues --- 0.09422 0.09934 0.10248 0.10617 0.10874 Eigenvalues --- 0.11455 0.11780 0.12011 0.12362 0.13406 Eigenvalues --- 0.13781 0.14604 0.15828 0.15978 0.18016 Eigenvalues --- 0.18247 0.18864 0.19119 0.19260 0.19441 Eigenvalues --- 0.20474 0.21410 0.22114 0.22249 0.23728 Eigenvalues --- 0.24512 0.25434 0.25644 0.26944 0.27659 Eigenvalues --- 0.28496 0.29249 0.29748 0.29873 0.32235 Eigenvalues --- 0.35849 0.37781 0.40401 0.44777 0.44872 Eigenvalues --- 0.46212 0.49980 0.53880 0.57360 0.59422 Eigenvalues --- 0.61421 0.66071 0.66791 0.68655 0.69501 Eigenvalues --- 0.71462 0.72078 0.73295 0.78548 0.79265 Eigenvalues --- 0.80251 0.83445 0.85836 0.86294 0.86655 Eigenvalues --- 0.88903 0.90814 0.91473 0.93710 0.97949 Eigenvalues --- 0.98550 0.99282 1.00240 1.04351 1.06680 Eigenvalues --- 1.10367 1.12785 1.15577 1.17129 1.18457 Eigenvalues --- 1.24000 1.26319 1.28512 1.29470 1.30594 Eigenvalues --- 1.31534 1.36278 2.70909 Angle between quadratic step and forces= 83.89 degrees. Linear search not attempted -- first point. B after Tr= -0.000398 0.000003 0.000024 Rot= 1.000000 0.000001 -0.000005 0.000009 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.66778 -0.00000 0.00000 0.00018 0.00017 -5.66761 Y1 15.04182 -0.00000 0.00000 0.00043 0.00056 15.04238 Z1 12.61566 -0.00000 0.00000 0.00014 0.00020 12.61586 X2 -3.89881 0.00000 0.00000 0.00009 0.00010 -3.89871 Y2 20.34384 -0.00000 0.00000 0.00009 0.00017 20.34402 Z2 5.31596 -0.00000 0.00000 -0.00000 0.00003 5.31599 X3 4.58746 0.00000 0.00000 -0.00030 -0.00038 4.58708 Y3 18.03267 0.00000 0.00000 -0.00067 -0.00075 18.03192 Z3 0.03566 0.00000 0.00000 -0.00030 -0.00034 0.03531 X4 1.97785 0.00000 0.00000 0.00018 0.00015 1.97800 Y4 15.87059 0.00000 0.00000 0.00033 0.00031 15.87090 Z4 8.42013 0.00000 0.00000 0.00014 0.00012 8.42025 X5 2.06011 -0.00000 0.00000 -0.00005 0.00003 2.06014 Y5 21.00460 0.00000 0.00000 0.00036 0.00034 21.00494 Z5 9.67034 0.00000 0.00000 -0.00011 -0.00013 9.67021 X6 3.87981 -0.00000 0.00000 -0.00007 0.00001 3.87982 Y6 20.43278 0.00000 0.00000 0.00058 0.00053 20.43330 Z6 11.36072 0.00000 0.00000 -0.00001 -0.00005 11.36067 X7 5.28629 -0.00000 0.00000 -0.00012 -0.00002 5.28627 Y7 23.34629 0.00000 0.00000 0.00043 0.00035 23.34664 Z7 8.55770 0.00000 0.00000 -0.00019 -0.00025 8.55744 X8 -0.98824 0.00000 0.00000 0.00012 0.00009 -0.98815 Y8 13.91950 -0.00000 0.00000 0.00018 0.00022 13.91972 Z8 12.22502 0.00000 0.00000 0.00015 0.00016 12.22519 X9 7.20678 -0.00000 0.00000 -0.00028 -0.00031 7.20647 Y9 8.19786 0.00000 0.00000 -0.00087 -0.00097 8.19689 Z9 22.59307 0.00000 0.00000 -0.00012 -0.00017 22.59290 X10 5.76469 -0.00000 0.00000 -0.00012 -0.00002 5.76467 Y10 21.89013 0.00000 0.00000 0.00061 0.00053 21.89066 Z10 10.61568 0.00000 0.00000 -0.00007 -0.00013 10.61555 X11 2.93874 -0.00000 0.00000 -0.00008 0.00001 2.93874 Y11 22.72342 0.00000 0.00000 0.00028 0.00024 22.72366 Z11 8.00790 0.00000 0.00000 -0.00021 -0.00025 8.00765 X12 -0.29363 -0.00000 0.00000 0.00001 0.00006 -0.29357 Y12 19.64592 0.00000 0.00000 0.00027 0.00029 19.64621 Z12 9.67378 -0.00000 0.00000 -0.00006 -0.00006 9.67372 X13 -0.17751 -0.00000 0.00000 0.00012 0.00011 -0.17741 Y13 17.31311 -0.00000 0.00000 0.00020 0.00022 17.31333 Z13 7.89098 -0.00000 0.00000 0.00005 0.00005 7.89103 X14 -2.62059 -0.00000 0.00000 0.00020 0.00016 -2.62043 Y14 15.68412 0.00000 0.00000 0.00009 0.00015 15.68427 Z14 8.22080 -0.00000 0.00000 0.00009 0.00012 8.22092 X15 -2.56250 0.00000 0.00000 0.00042 0.00032 -2.56218 Y15 13.36761 -0.00000 0.00000 -0.00003 0.00003 13.36763 Z15 6.48269 -0.00000 0.00000 0.00026 0.00029 6.48298 X16 -2.85774 -0.00000 0.00000 0.00016 0.00014 -2.85761 Y16 14.85006 -0.00000 0.00000 0.00025 0.00032 14.85037 Z16 10.92245 -0.00000 0.00000 0.00013 0.00016 10.92262 X17 -4.16526 0.00000 0.00000 0.00011 0.00010 -4.16516 Y17 13.78286 -0.00000 0.00000 0.00034 0.00044 13.78331 Z17 15.20019 -0.00000 0.00000 0.00013 0.00018 15.20037 X18 -1.67408 -0.00000 0.00000 0.00008 0.00007 -1.67401 Y18 13.31694 -0.00000 0.00000 0.00020 0.00025 13.31719 Z18 14.65903 -0.00000 0.00000 0.00014 0.00017 14.65919 X19 5.70642 0.00000 0.00000 -0.00021 -0.00024 5.70618 Y19 9.07645 0.00000 0.00000 -0.00066 -0.00073 9.07572 Z19 21.25003 0.00000 0.00000 -0.00005 -0.00009 21.24994 X20 0.21861 0.00000 0.00000 0.00001 -0.00001 0.21861 Y20 12.24765 -0.00000 0.00000 0.00001 0.00004 12.24769 Z20 16.37911 -0.00000 0.00000 0.00011 0.00012 16.37923 X21 -0.16630 -0.00000 0.00000 -0.00035 -0.00035 -0.16665 Y21 12.21225 -0.00000 0.00000 -0.00084 -0.00080 12.21145 Z21 19.00013 0.00000 0.00000 0.00005 0.00006 19.00020 X22 1.62334 -0.00000 0.00000 -0.00043 -0.00043 1.62291 Y22 11.17057 0.00000 0.00000 -0.00105 -0.00104 11.16953 Z22 20.60309 -0.00000 0.00000 -0.00000 -0.00001 20.60308 X23 3.85492 0.00000 0.00000 -0.00013 -0.00016 3.85476 Y23 10.15220 -0.00000 0.00000 -0.00041 -0.00045 10.15175 Z23 19.60139 0.00000 0.00000 0.00002 -0.00000 19.60139 X24 4.26840 -0.00000 0.00000 0.00024 0.00019 4.26859 Y24 10.19852 0.00000 0.00000 0.00045 0.00040 10.19892 Z24 16.98637 -0.00000 0.00000 0.00010 0.00007 16.98643 X25 2.46253 0.00000 0.00000 0.00031 0.00026 2.46279 Y25 11.23840 -0.00000 0.00000 0.00064 0.00062 11.23902 Z25 15.39782 0.00000 0.00000 0.00015 0.00013 15.39795 X26 0.06712 0.00000 0.00000 0.00005 0.00003 0.06715 Y26 18.23085 0.00000 0.00000 0.00003 0.00004 18.23090 Z26 5.17994 0.00000 0.00000 -0.00001 -0.00001 5.17992 X27 2.22973 0.00000 0.00000 -0.00005 -0.00009 2.22964 Y27 17.67254 0.00000 0.00000 -0.00016 -0.00020 17.67235 Z27 3.78168 0.00000 0.00000 -0.00008 -0.00011 3.78158 X28 2.48886 0.00000 0.00000 -0.00018 -0.00024 2.48862 Y28 18.59659 0.00000 0.00000 -0.00044 -0.00048 18.59611 Z28 1.34068 0.00000 0.00000 -0.00020 -0.00023 1.34045 X29 0.65048 0.00000 0.00000 -0.00021 -0.00025 0.65023 Y29 20.08829 0.00000 0.00000 -0.00050 -0.00051 20.08778 Z29 0.20970 0.00000 0.00000 -0.00024 -0.00025 0.20946 X30 -1.51674 0.00000 0.00000 -0.00011 -0.00012 -1.51686 Y30 20.65975 0.00000 0.00000 -0.00030 -0.00026 20.65949 Z30 1.58582 -0.00000 0.00000 -0.00016 -0.00015 1.58567 X31 -1.76977 -0.00000 0.00000 0.00001 0.00001 -1.76977 Y31 19.72977 0.00000 0.00000 -0.00005 -0.00001 19.72976 Z31 4.02163 -0.00000 0.00000 -0.00006 -0.00005 4.02158 X32 7.55157 -0.00000 0.00000 -0.00016 -0.00005 7.55152 Y32 21.91151 0.00000 0.00000 0.00080 0.00068 21.91219 Z32 11.60591 0.00000 0.00000 0.00000 -0.00008 11.60584 X33 1.81255 -0.00000 0.00000 -0.00008 0.00000 1.81256 Y33 23.44831 0.00000 0.00000 0.00012 0.00010 23.44841 Z33 6.46551 0.00000 0.00000 -0.00028 -0.00031 6.46520 X34 1.72055 0.00000 0.00000 0.00018 0.00015 1.72070 Y34 15.13264 0.00000 0.00000 0.00034 0.00033 15.13297 Z34 10.08837 0.00000 0.00000 0.00014 0.00013 10.08850 X35 -4.25371 0.00000 0.00000 0.00015 0.00013 -4.25359 Y35 16.86061 -0.00000 0.00000 -0.00004 0.00005 16.86066 Z35 7.74984 -0.00000 0.00000 -0.00005 -0.00001 7.74983 X36 -5.18305 -0.00000 0.00000 0.00005 0.00006 -5.18299 Y36 13.41150 -0.00000 0.00000 0.00041 0.00053 13.41202 Z36 16.93156 -0.00000 0.00000 0.00012 0.00017 16.93173 X37 -1.86277 -0.00000 0.00000 -0.00061 -0.00059 -1.86336 Y37 13.04441 -0.00000 0.00000 -0.00139 -0.00133 13.04308 Z37 19.80054 -0.00000 0.00000 0.00007 0.00010 19.80064 X38 1.32323 -0.00000 0.00000 -0.00075 -0.00073 1.32250 Y38 11.15266 -0.00000 0.00000 -0.00174 -0.00172 11.15093 Z38 22.63187 -0.00000 0.00000 -0.00005 -0.00006 22.63181 X39 6.00204 0.00000 0.00000 0.00048 0.00040 6.00244 Y39 9.41479 0.00000 0.00000 0.00095 0.00087 9.41566 Z39 16.22038 0.00000 0.00000 0.00011 0.00007 16.22044 X40 2.76759 0.00000 0.00000 0.00060 0.00053 2.76813 Y40 11.26949 0.00000 0.00000 0.00127 0.00124 11.27073 Z40 13.37096 0.00000 0.00000 0.00020 0.00018 13.37115 X41 3.70848 0.00000 0.00000 -0.00002 -0.00007 3.70841 Y41 16.53782 0.00000 0.00000 -0.00011 -0.00017 16.53765 Z41 4.62672 0.00000 0.00000 -0.00006 -0.00009 4.62663 X42 0.92345 0.00000 0.00000 -0.00030 -0.00034 0.92311 Y42 20.78140 0.00000 0.00000 -0.00070 -0.00071 20.78068 Z42 -1.69986 -0.00000 0.00000 -0.00032 -0.00034 -1.70020 X43 -3.01506 0.00000 0.00000 -0.00013 -0.00012 -3.01519 Y43 21.81688 -0.00000 0.00000 -0.00034 -0.00028 21.81660 Z43 0.79817 -0.00000 0.00000 -0.00019 -0.00017 0.79800 X44 -1.82358 -0.00000 0.00000 -0.00005 0.00002 -1.82356 Y44 20.91136 -0.00000 0.00000 0.00018 0.00023 20.91158 Z44 9.11503 -0.00000 0.00000 -0.00011 -0.00010 9.11493 X45 -0.61213 -0.00000 0.00000 0.00003 0.00008 -0.61204 Y45 19.03216 -0.00000 0.00000 0.00033 0.00036 19.03252 Z45 11.61738 0.00000 0.00000 -0.00003 -0.00003 11.61734 X46 -0.87508 0.00000 0.00000 0.00047 0.00036 -0.87471 Y46 12.24480 -0.00000 0.00000 0.00010 0.00013 12.24493 Z46 6.87054 -0.00000 0.00000 0.00041 0.00043 6.87096 X47 -4.23252 0.00000 0.00000 0.00048 0.00037 -4.23215 Y47 12.18737 -0.00000 0.00000 -0.00012 -0.00003 12.18733 Z47 6.77780 -0.00000 0.00000 0.00025 0.00030 6.77810 X48 -2.51451 0.00000 0.00000 0.00049 0.00038 -2.51412 Y48 13.95369 -0.00000 0.00000 -0.00017 -0.00011 13.95358 Z48 4.50237 -0.00000 0.00000 0.00022 0.00025 4.50262 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001724 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.979118D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.335059D+01 0.851634D+01 0.284074D+02 x -0.320469D+01 -0.814552D+01 -0.271705D+02 y 0.100792D+00 0.256187D+00 0.854546D+00 z -0.972731D+00 -0.247244D+01 -0.824716D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.278837D+03 0.413194D+02 0.459740D+02 aniso 0.212971D+03 0.315590D+02 0.351141D+02 xx 0.293327D+03 0.434665D+02 0.483630D+02 yx -0.422555D+02 -0.626163D+01 -0.696700D+01 yy 0.198423D+03 0.294033D+02 0.327156D+02 zx 0.366533D+02 0.543146D+01 0.604331D+01 zy -0.804901D+02 -0.119274D+02 -0.132710D+02 zz 0.344761D+03 0.510883D+02 0.568434D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.38036480 -15.28439135 2.21094215 9 -5.76548359 -20.40255189 2.79771545 9 1.70302854 -18.12339252 -3.85560382 8 -7.12401760 -16.15685957 -3.85882015 7 -8.18137468 -21.32670413 -4.14601414 7 -9.28133659 -20.84671118 -6.39442363 7 -6.12608735 -23.70522012 -6.83825614 7 -11.66992965 -14.25545378 -2.18519596 7 -19.32921753 -9.03244831 -13.20552061 6 -7.98770927 -22.32265996 -7.93709986 6 -6.29729654 -23.01390079 -4.45204512 6 -8.89993802 -19.91659672 -1.93662955 6 -7.21299028 -17.53438583 -1.60029161 6 -8.27575488 -15.86197847 0.59164880 6 -6.64807790 -13.49610148 0.97101283 6 -10.94738871 -15.10448484 0.00905550 6 -15.44317073 -14.13756899 -0.01436195 6 -14.21098120 -13.71123883 -2.25398164 6 -18.46169573 -9.83656402 -11.35415340 6 -15.32920068 -12.73664925 -4.59579456 6 -17.94890827 -12.77153398 -4.98962909 6 -18.98447631 -11.81871464 -7.19804452 6 -17.39967224 -10.82068311 -9.07228043 6 -14.77714916 -10.79752890 -8.70717931 6 -13.76012457 -11.74862574 -6.48747642 6 -4.52834022 -18.37538783 -1.01960316 6 -2.57405815 -17.82362993 -2.69890794 6 -0.14332292 -18.67937797 -2.21029149 6 0.43666211 -20.09501041 -0.07874232 6 -1.49749277 -20.65914689 1.61178406 6 -3.92161019 -19.79744664 1.11867457 1 -8.41433055 -22.41365581 -9.93301360 1 -5.13364112 -23.66677769 -2.90530965 1 -8.81095615 -15.46386830 -4.11923831 1 -8.27433839 -16.98706812 2.32578675 1 -17.40362424 -13.79584984 0.44529490 1 -19.18960960 -13.58936114 -3.57436406 1 -21.01265329 -11.85515006 -7.50053576 1 -13.55746771 -10.02995992 -10.16653139 1 -11.73204925 -11.72551726 -6.18989572 1 -2.97725971 -16.74809194 -4.39273110 1 2.35797799 -20.73627791 0.23540217 1 -1.15437571 -21.75836158 3.30834633 1 -8.78254187 -21.13022386 -0.27301894 1 -10.86528353 -19.35462989 -2.21472409 1 -6.55300062 -12.42337750 -0.78931383 1 -7.44266447 -12.28833010 2.44713727 1 -4.72695343 -14.02327460 1.51765674 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.335059D+01 0.851634D+01 0.284074D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.335059D+01 0.851634D+01 0.284074D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.278837D+03 0.413194D+02 0.459740D+02 aniso 0.212971D+03 0.315590D+02 0.351141D+02 xx 0.322813D+03 0.478359D+02 0.532246D+02 yx -0.605125D+02 -0.896703D+01 -0.997716D+01 yy 0.191930D+03 0.284410D+02 0.316449D+02 zx 0.480208D+02 0.711594D+01 0.791755D+01 zy -0.590434D+02 -0.874934D+01 -0.973495D+01 zz 0.321769D+03 0.476812D+02 0.530525D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\10-Mar-2024\0\\# apf/6-31g(d,p) nosymm p freq int=ultrafine Emp iricalDispersion=PFD\\gaussian input\\0,1\S,-2.999262,7.959789,6.67592 \F,-2.063163,10.765498,2.813086\F,2.427577,9.54248,0.018868\O,1.046634 ,8.398357,4.45574\N,1.090163,11.115154,5.117324\N,2.053105,10.81256,6. 011834\N,2.797383,12.354323,4.528539\N,-0.522954,7.365883,6.469203\N,3 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000016,-0.00000056,0.00000046,0.00000007,0.00000069,0.00000046,0.00000 008,0.00000074,0.00000027,-0.00000003,-0.00000113,0.00000020,0.0000004 3,-0.00000096,0.00000082,0.00000077,-0.00000118,0.00000038,0.00000019\ \\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 4 hours 23 minutes 52.8 seconds. Elapsed time: 0 days 1 hours 6 minutes 4.7 seconds. File lengths (MBytes): RWF= 1624 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 16:43:29 2024.