Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_IR.com Output=isavuconazole_2113413_wB97XD_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31306.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= 31308. 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 26-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------- # p wB97XD/6-31g(d,p) nosymm freq int=ultrafine ----------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.64844 5.27565 7.26757 F -1.12825 8.03447 3.88231 F 3.87381 9.70913 3.9165 O 3.11365 5.65071 4.84822 H 3.31835 5.41658 3.91801 N 5.30958 7.41393 0.94252 N 4.44893 5.99874 2.47175 N 4.99195 7.08002 3.08212 N 2.039 7.51339 8.4637 N -0.44759 9.38124 15.41821 C 4.66329 6.25166 1.1926 C 5.49295 7.90882 2.15158 C 4.94067 7.19868 4.52822 C 3.53186 6.95064 5.03638 C 2.42138 8.03862 4.92148 C 1.0577 7.56622 4.56662 C 0.10426 8.44528 4.20718 C 0.34477 9.8665 4.40636 C 1.63098 10.24806 4.3452 C 2.6583 9.40886 4.42677 C 3.0621 7.57352 6.28736 C 2.28594 6.89628 7.346 C 1.0054 5.48924 8.84396 C 1.31299 6.72934 9.33066 C 0.93625 7.27998 10.64676 C 0.3899 6.47171 11.65035 C 0.03063 7.00738 12.87678 C 0.21924 8.37175 13.12206 C 0.77152 9.18722 12.12903 C 1.1259 8.64221 10.90467 C -0.14962 8.93082 14.39237 H 4.34064 5.57051 0.41825 H 5.96575 8.84849 2.39681 H 0.83546 6.50806 4.6175 H -0.46862 10.48537 4.78072 H 3.69001 8.35522 6.70442 H 0.43454 4.70223 9.31578 H 0.25238 5.40819 11.48286 H -0.39073 6.37427 13.65027 H 0.91889 10.24458 12.32169 H 1.55529 9.26755 10.13039 H 5.30629 8.1869 4.79783 H 5.59085 6.43799 4.97119 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 1.648439 5.275653 7.267575 2 9 0 -1.128248 8.034472 3.882313 3 9 0 3.873805 9.709127 3.916495 4 8 0 3.113651 5.650709 4.848216 5 1 0 3.318346 5.416583 3.918009 6 7 0 5.309582 7.413932 0.942519 7 7 0 4.448934 5.998743 2.471750 8 7 0 4.991946 7.080018 3.082120 9 7 0 2.039003 7.513391 8.463702 10 7 0 -0.447594 9.381235 15.418211 11 6 0 4.663291 6.251659 1.192598 12 6 0 5.492953 7.908821 2.151578 13 6 0 4.940666 7.198682 4.528217 14 6 0 3.531856 6.950642 5.036380 15 6 0 2.421376 8.038615 4.921475 16 6 0 1.057698 7.566222 4.566619 17 6 0 0.104255 8.445280 4.207175 18 6 0 0.344765 9.866499 4.406355 19 6 0 1.630981 10.248060 4.345197 20 6 0 2.658298 9.408858 4.426767 21 6 0 3.062104 7.573515 6.287361 22 6 0 2.285937 6.896278 7.346001 23 6 0 1.005395 5.489242 8.843959 24 6 0 1.312987 6.729335 9.330662 25 6 0 0.936251 7.279977 10.646759 26 6 0 0.389896 6.471710 11.650349 27 6 0 0.030631 7.007383 12.876782 28 6 0 0.219243 8.371752 13.122059 29 6 0 0.771515 9.187221 12.129032 30 6 0 1.125899 8.642207 10.904673 31 6 0 -0.149623 8.930819 14.392373 32 1 0 4.340642 5.570512 0.418253 33 1 0 5.965754 8.848488 2.396814 34 1 0 0.835463 6.508062 4.617503 35 1 0 -0.468623 10.485370 4.780718 36 1 0 3.690005 8.355222 6.704416 37 1 0 0.434540 4.702231 9.315775 38 1 0 0.252378 5.408188 11.482863 39 1 0 -0.390726 6.374269 13.650269 40 1 0 0.918890 10.244578 12.321687 41 1 0 1.555292 9.267551 10.130394 42 1 0 5.306294 8.186898 4.797834 43 1 0 5.590852 6.437988 4.971193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.175043 0.000000 3 F 5.986458 5.275052 0.000000 4 O 2.853211 4.960746 4.232812 0.000000 5 H 3.745403 5.160118 4.328334 0.980816 0.000000 6 N 7.614627 7.104443 4.021680 4.815136 4.099752 7 N 5.600497 6.102363 4.023060 2.748035 1.925826 8 N 5.652681 6.245644 2.976346 2.947883 2.503330 9 N 2.567242 5.593937 5.372601 4.206684 5.166880 10 N 9.363868 11.634174 12.291114 11.761126 12.734026 11 C 6.851807 6.629850 4.471799 4.015728 3.151840 12 C 6.920064 6.844818 2.996277 4.246411 3.749726 13 C 4.694772 6.160150 2.795484 2.415906 2.485991 14 C 3.366167 4.921700 2.996717 1.378451 1.910413 15 C 3.706154 3.698609 2.431079 2.487309 2.947296 16 C 3.590382 2.337925 3.597939 2.824080 3.186247 17 C 4.668735 1.339165 3.986391 4.156564 4.425721 18 C 5.564352 2.408466 3.566350 5.063088 5.374237 19 C 5.767619 3.567573 2.346166 4.856642 5.135451 20 C 5.115993 4.064886 1.352034 3.809022 4.078328 21 C 2.870442 4.853430 3.292522 2.402286 3.214319 22 C 1.743267 4.994925 4.711152 2.911268 3.873822 23 C 1.715842 5.970641 7.093314 4.520705 5.442426 24 C 2.545987 6.111262 6.689556 4.949560 5.919594 25 C 3.992920 7.112605 7.734756 6.404583 7.377174 26 C 4.714148 8.067798 9.079151 7.373052 8.335358 27 C 6.089285 9.126795 10.117122 8.706518 9.674675 28 C 6.775206 9.343575 9.994339 9.178134 10.151453 29 C 6.301042 8.540861 8.794450 8.426316 9.387489 30 C 4.983494 7.400274 7.584454 7.041370 8.001559 31 C 8.207071 10.593512 11.248900 10.606555 11.579679 32 H 7.365332 6.926729 5.439096 4.597446 3.649257 33 H 7.424868 7.293435 2.725139 4.936563 4.593558 34 H 3.033586 2.593568 4.468753 2.445081 2.800951 35 H 6.148785 2.692422 4.495121 6.017573 6.385766 36 H 3.737497 5.593095 3.104729 3.330473 4.066669 37 H 2.448977 6.562671 8.127101 5.294934 6.161373 38 H 4.442432 8.159158 9.426703 7.229401 8.162551 39 H 6.789988 9.935451 11.137947 9.501596 10.459028 40 H 7.125062 8.960936 8.925552 9.042863 9.984424 41 H 4.913213 6.910889 6.647032 6.588735 7.518779 42 H 5.287237 6.501134 2.268472 3.352980 3.521459 43 H 4.708186 6.991475 3.842003 2.602202 2.704949 6 7 8 9 10 6 N 0.000000 7 N 2.254334 0.000000 8 N 2.188672 1.355201 0.000000 9 N 8.202120 6.633658 6.153788 0.000000 10 N 15.702261 14.248793 13.677110 7.618215 0.000000 11 C 1.353185 1.321418 2.089135 7.832484 15.436433 12 C 1.319228 2.200201 1.343068 7.206181 14.610327 13 C 3.611047 2.431195 1.451863 4.899667 12.344588 14 C 4.487164 2.885216 2.442894 3.780454 11.380959 15 C 4.956214 3.777992 3.303024 3.601311 10.964264 16 C 5.588901 4.283217 4.233018 4.019080 11.104829 17 C 6.230336 5.279534 5.198001 4.767566 11.263564 18 C 6.531665 5.962083 5.578025 4.986945 11.050986 19 C 5.756961 5.432068 4.788313 4.960542 11.299712 20 C 4.811343 4.319416 3.560546 4.502573 11.421872 21 C 5.800341 4.354548 3.773778 2.405579 9.947776 22 C 7.100350 5.407629 5.053407 1.300408 8.877374 23 C 9.201261 7.261033 7.184841 2.304370 7.776862 24 C 9.316780 7.577110 7.259614 1.376031 6.869532 25 C 10.645010 8.989509 8.585593 2.456885 5.394170 26 C 11.821536 10.047197 9.744919 3.736224 4.833581 27 C 13.056004 11.349161 10.979769 4.874923 3.510375 28 C 13.235187 11.702587 11.191409 5.074308 2.595389 29 C 12.201503 10.814476 10.202890 4.224083 3.513199 30 C 10.874575 9.441645 8.864485 2.840127 4.836741 31 C 14.594603 13.108968 12.561171 6.476753 1.159312 32 H 2.147533 2.100466 3.130334 8.590784 16.200233 33 H 2.145574 3.229149 2.132002 7.349081 14.524863 34 H 5.860363 4.233301 4.467761 4.153606 11.249740 35 H 7.586380 7.045816 6.655785 5.355858 10.694663 36 H 6.058755 4.903512 4.054901 2.555303 9.700652 37 H 10.061350 8.039713 8.079745 3.347081 7.740217 38 H 11.861584 9.957911 9.789331 4.091362 5.635781 39 H 13.966435 12.186986 11.880952 5.839663 3.488653 40 H 12.521030 11.292014 10.581768 4.857786 3.493007 41 H 10.096913 8.815503 8.140888 2.467573 5.655571 42 H 3.932040 3.306623 2.065835 4.956550 12.137795 43 H 4.154731 2.782827 2.083144 5.096052 12.420375 11 12 13 14 15 11 C 0.000000 12 C 2.086664 0.000000 13 C 3.478526 2.541207 0.000000 14 C 4.067356 3.617470 1.518058 0.000000 15 C 4.703607 4.138087 2.684578 1.558863 0.000000 16 C 5.110029 5.061747 3.900513 2.592503 1.486168 17 C 5.889351 5.792351 5.004792 3.830140 2.458587 18 C 6.484209 5.951501 5.315487 4.365398 2.814040 19 C 5.924948 5.019844 4.504022 3.868336 2.416292 20 C 4.944467 3.932158 3.178738 2.679096 1.475952 21 C 5.501610 4.808966 2.600785 1.474310 1.578764 22 C 6.628100 6.188071 3.883161 2.624808 2.683580 23 C 8.514976 8.413115 6.085571 4.797536 4.887759 24 C 8.813671 8.390623 6.036872 4.838720 4.731138 25 C 10.214178 9.660594 7.312900 6.190475 5.963221 26 C 11.299331 10.878103 8.483087 7.337975 7.201378 27 C 12.591776 12.069778 9.687289 8.586833 8.370544 28 C 12.905673 12.181042 9.875325 8.852749 8.497644 29 C 11.973681 11.111970 8.894296 7.932684 7.482661 30 C 10.609065 9.809469 7.569373 6.564060 6.151524 31 C 14.303010 13.517404 11.234452 10.247390 9.854135 32 H 1.080590 3.130483 4.461252 4.887330 5.482164 33 H 3.144848 1.080118 2.883668 4.061156 4.426333 34 H 5.142760 5.452992 4.163847 2.764393 2.224885 35 H 7.558800 7.006523 6.334547 5.344483 3.789263 36 H 5.979331 4.917136 2.763617 2.186367 2.211004 37 H 9.288114 9.337852 7.032649 5.741249 5.864201 38 H 11.227518 10.990435 8.576305 7.395356 7.394289 39 H 13.444392 13.007399 10.597888 9.482507 9.320398 40 H 12.402442 11.393372 9.283875 8.411498 7.866821 41 H 9.931740 9.000713 6.864792 5.934969 5.421552 42 H 4.142020 2.667366 1.087634 2.175744 2.891371 43 H 3.895237 3.181692 1.094361 2.122858 3.551064 16 17 18 19 20 16 C 0.000000 17 C 1.345733 0.000000 18 C 2.413552 1.455122 0.000000 19 C 2.751352 2.366423 1.343012 0.000000 20 C 2.444747 2.738583 2.358450 1.329020 0.000000 21 C 2.641713 3.719680 4.022423 3.601847 2.644495 22 C 3.111649 4.124484 4.607806 4.546233 3.869579 23 C 4.755231 5.572251 6.268105 6.578493 6.132460 24 C 4.843724 5.536752 5.918450 6.110434 5.747860 25 C 6.088086 6.596847 6.781047 7.000132 6.796019 26 C 7.198830 7.705674 8.000130 8.316631 8.121122 27 C 8.392019 8.788348 8.945466 9.265584 9.169213 28 C 8.634086 8.915929 8.843841 9.085529 9.090252 29 C 7.739485 7.984456 7.764230 7.902667 7.933093 30 C 6.429100 6.777833 6.658618 6.772045 6.700692 31 C 9.993257 10.199925 10.041936 10.288412 10.364663 32 H 5.654160 6.369238 7.094187 6.681512 5.799256 33 H 5.517361 6.147939 6.055586 4.954317 3.920968 34 H 1.082442 2.110888 3.400657 3.833352 3.431286 35 H 3.301048 2.195247 1.088462 2.157390 3.325928 36 H 3.481629 4.370575 4.330782 3.659007 2.713347 37 H 5.580793 6.341711 7.126018 7.542833 7.141417 38 H 7.289724 7.885525 8.364331 8.733337 8.460632 39 H 9.275310 9.680192 9.908913 10.279977 10.177341 40 H 8.205726 8.351432 7.945127 8.008213 8.127345 41 H 5.839325 6.153549 5.881219 5.868188 5.811020 42 H 4.299915 5.241836 5.252722 4.238065 2.939857 43 H 4.688931 5.892002 6.292468 5.530741 4.209791 21 22 23 24 25 21 C 0.000000 22 C 1.477093 0.000000 23 C 3.887215 2.421449 0.000000 24 C 3.610226 2.216615 1.367232 0.000000 25 C 4.858988 3.586625 2.541968 1.475550 0.000000 26 C 6.092316 4.722567 3.036430 2.509864 1.399640 27 C 7.275356 5.973968 4.417984 3.781100 2.422284 28 C 7.445276 6.309603 5.218145 4.274167 2.798782 29 C 6.478886 5.515368 4.951914 3.763678 2.421126 30 C 5.119625 4.130146 3.768587 2.484269 1.399341 31 C 8.823190 7.728044 6.630491 5.710226 4.234858 32 H 6.331912 7.346643 9.062174 9.483702 10.914874 33 H 5.019272 6.468897 8.800873 8.614946 9.788653 34 H 2.980192 3.114368 4.350839 4.742453 6.079304 35 H 4.818185 5.200948 6.606357 6.163110 6.830714 36 H 1.085938 2.124042 4.471981 3.897549 4.927614 37 H 4.931496 3.481598 1.080681 2.209308 2.944148 38 H 6.290981 4.843904 2.745436 2.739031 2.161098 39 H 8.220258 6.868829 5.082622 4.657007 3.406207 40 H 6.938374 6.151210 5.891969 4.632329 3.405076 41 H 4.461966 3.729561 4.029010 2.672232 2.144830 42 H 2.762484 4.157092 6.492011 6.214300 7.357289 43 H 3.068597 4.095388 6.076582 6.114735 7.388255 26 27 28 29 30 26 C 0.000000 27 C 1.385697 0.000000 28 C 2.409401 1.399013 0.000000 29 C 2.783661 2.420689 1.398605 0.000000 30 C 2.410143 2.785942 2.410803 1.386248 0.000000 31 C 3.722498 2.455425 1.436076 2.457020 3.724823 32 H 11.940709 13.261061 13.646229 12.765641 11.390122 33 H 11.061970 12.183804 12.177050 11.036799 9.790322 34 H 7.047040 8.313409 8.728146 7.975277 6.645858 35 H 8.002397 8.825639 8.632410 7.564447 6.591098 36 H 6.237034 7.301081 7.296068 6.215808 4.929418 37 H 2.929724 4.261178 5.291459 5.305007 4.304182 38 H 1.085376 2.132981 3.386853 3.868867 3.399444 39 H 2.149080 1.084738 2.154299 3.402597 3.870658 40 H 3.868470 3.402435 2.153504 1.084822 2.149040 41 H 3.388973 3.869832 3.396696 2.148328 1.083947 42 H 8.606381 9.720765 9.757304 8.678210 7.414613 43 H 8.465353 9.681870 9.951394 9.056431 7.746004 31 32 33 34 35 31 C 0.000000 32 H 15.057562 0.000000 33 H 13.464696 4.159425 0.000000 34 H 10.118707 5.549683 6.060441 0.000000 35 H 9.741781 8.143461 7.054331 4.188825 0.000000 36 H 8.612708 6.906069 4.896711 3.989438 5.052953 37 H 6.632801 9.755893 9.780480 5.049309 7.404535 38 H 4.586478 11.796857 11.270963 6.977312 8.438979 39 H 2.672975 14.075444 13.159287 9.116595 9.776306 40 H 2.674962 13.238090 11.221542 8.562883 7.671335 41 H 4.602672 10.758808 8.912690 6.206843 5.847935 42 H 11.062352 5.192176 2.576332 4.779052 6.215540 43 H 11.310433 4.800500 3.546617 4.769039 7.289363 36 37 38 39 40 36 H 0.000000 37 H 5.546313 0.000000 38 H 6.582997 2.286445 0.000000 39 H 8.295867 4.718539 2.458565 0.000000 40 H 6.542360 6.323584 4.953638 4.296454 0.000000 41 H 4.138438 4.770937 4.292021 4.954552 2.482208 42 H 2.505150 7.502578 8.829094 10.682100 8.949398 43 H 3.208281 6.962456 8.483021 10.540858 9.505110 41 42 43 41 H 0.000000 42 H 6.608632 0.000000 43 H 7.135091 1.780369 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3224477 0.0640783 0.0617575 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2860.7725552248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2860.7385057550 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -1754.29393627 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 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=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.67D+02 5.02D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 2.37D+01 8.45D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 6.99D-01 1.00D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 8.21D-03 9.29D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 8.48D-05 7.98D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 6.20D-07 5.56D-05. 125 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.40D-09 4.72D-06. 65 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.70D-11 2.77D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 8.43D-14 2.51D-08. 2 vectors produced by pass 9 Test12= 4.44D-14 1.00D-09 XBig12= 4.65D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 969 with 132 vectors. Isotropic polarizability for W= 0.000000 271.11 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 -- -89.09941 -24.86041 -24.84652 -19.31186 -14.57052 Alpha occ. eigenvalues -- -14.50731 -14.47234 -14.46304 -14.45342 -10.42120 Alpha occ. eigenvalues -- -10.41246 -10.40258 -10.39540 -10.38985 -10.38715 Alpha occ. eigenvalues -- -10.37032 -10.36916 -10.36571 -10.35857 -10.35386 Alpha occ. eigenvalues -- -10.34966 -10.34357 -10.34071 -10.34032 -10.33372 Alpha occ. eigenvalues -- -10.33171 -10.33050 -10.32843 -10.32174 -10.30031 Alpha occ. eigenvalues -- -8.11806 -6.06728 -6.06345 -6.06034 -1.34572 Alpha occ. eigenvalues -- -1.33635 -1.21519 -1.18099 -1.09310 -1.03406 Alpha occ. eigenvalues -- -1.01713 -1.00925 -0.98443 -0.97176 -0.95703 Alpha occ. eigenvalues -- -0.92016 -0.91192 -0.87289 -0.87209 -0.86312 Alpha occ. eigenvalues -- -0.85644 -0.82541 -0.76527 -0.75072 -0.74860 Alpha occ. eigenvalues -- -0.72980 -0.72565 -0.72025 -0.71245 -0.68328 Alpha occ. eigenvalues -- -0.67010 -0.66042 -0.65809 -0.64973 -0.63927 Alpha occ. eigenvalues -- -0.63467 -0.61666 -0.60825 -0.59520 -0.58868 Alpha occ. eigenvalues -- -0.58041 -0.57131 -0.56605 -0.56269 -0.55865 Alpha occ. eigenvalues -- -0.54957 -0.54115 -0.53695 -0.53264 -0.53187 Alpha occ. eigenvalues -- -0.52802 -0.51989 -0.51176 -0.49974 -0.49941 Alpha occ. eigenvalues -- -0.49648 -0.47956 -0.47113 -0.47055 -0.46278 Alpha occ. eigenvalues -- -0.45877 -0.45055 -0.44278 -0.43743 -0.42323 Alpha occ. eigenvalues -- -0.41520 -0.41349 -0.39334 -0.38423 -0.38291 Alpha occ. eigenvalues -- -0.37927 -0.37246 -0.37015 -0.35862 -0.35283 Alpha occ. eigenvalues -- -0.33272 -0.31196 -0.29634 Alpha virt. eigenvalues -- -0.03670 -0.00243 0.03033 0.04910 0.05616 Alpha virt. eigenvalues -- 0.07871 0.09025 0.10795 0.11022 0.11554 Alpha virt. eigenvalues -- 0.12335 0.13907 0.15265 0.16648 0.17686 Alpha virt. eigenvalues -- 0.18089 0.18375 0.19388 0.19641 0.20303 Alpha virt. eigenvalues -- 0.20419 0.21275 0.22181 0.22803 0.23211 Alpha virt. eigenvalues -- 0.23597 0.24588 0.25042 0.25947 0.26257 Alpha virt. eigenvalues -- 0.26926 0.27278 0.27897 0.28489 0.30076 Alpha virt. eigenvalues -- 0.30339 0.31348 0.31677 0.32073 0.32693 Alpha virt. eigenvalues -- 0.34040 0.35174 0.36677 0.37142 0.37617 Alpha virt. eigenvalues -- 0.39274 0.39722 0.40223 0.41950 0.42484 Alpha virt. eigenvalues -- 0.43080 0.44205 0.45325 0.46748 0.47306 Alpha virt. eigenvalues -- 0.48570 0.49206 0.50547 0.52515 0.53936 Alpha virt. eigenvalues -- 0.55036 0.55653 0.56542 0.57304 0.57645 Alpha virt. eigenvalues -- 0.58014 0.58347 0.59205 0.60024 0.60341 Alpha virt. eigenvalues -- 0.61205 0.61680 0.61973 0.62420 0.62562 Alpha virt. eigenvalues -- 0.62999 0.63567 0.63732 0.64765 0.65190 Alpha virt. eigenvalues -- 0.65643 0.65899 0.66271 0.66743 0.67439 Alpha virt. eigenvalues -- 0.67785 0.68153 0.68230 0.69252 0.70112 Alpha virt. eigenvalues -- 0.70740 0.70992 0.72073 0.72452 0.73133 Alpha virt. eigenvalues -- 0.73703 0.73959 0.74572 0.75331 0.75572 Alpha virt. eigenvalues -- 0.75842 0.76399 0.77242 0.78729 0.78893 Alpha virt. eigenvalues -- 0.79428 0.80912 0.81005 0.81999 0.83053 Alpha virt. eigenvalues -- 0.83465 0.84039 0.85071 0.85529 0.85564 Alpha virt. eigenvalues -- 0.86176 0.87036 0.87348 0.87549 0.89266 Alpha virt. eigenvalues -- 0.89486 0.90047 0.90394 0.91006 0.91389 Alpha virt. eigenvalues -- 0.91928 0.92123 0.92907 0.92999 0.93736 Alpha virt. eigenvalues -- 0.94480 0.95070 0.95453 0.96154 0.96257 Alpha virt. eigenvalues -- 0.96911 0.98433 0.98444 0.98845 1.00092 Alpha virt. eigenvalues -- 1.01226 1.01397 1.02383 1.03563 1.04252 Alpha virt. eigenvalues -- 1.05895 1.06580 1.07173 1.07733 1.08016 Alpha virt. eigenvalues -- 1.09065 1.10193 1.10794 1.11825 1.12693 Alpha virt. eigenvalues -- 1.14981 1.17249 1.18480 1.18660 1.19124 Alpha virt. eigenvalues -- 1.21816 1.22335 1.22959 1.24852 1.26091 Alpha virt. eigenvalues -- 1.26797 1.27328 1.28414 1.28474 1.30179 Alpha virt. eigenvalues -- 1.30832 1.31350 1.31943 1.32972 1.34987 Alpha virt. eigenvalues -- 1.36391 1.37169 1.39170 1.39604 1.39705 Alpha virt. eigenvalues -- 1.40894 1.42304 1.42434 1.42761 1.43781 Alpha virt. eigenvalues -- 1.45054 1.45182 1.45694 1.45859 1.47411 Alpha virt. eigenvalues -- 1.47648 1.48924 1.49331 1.50014 1.50655 Alpha virt. eigenvalues -- 1.50999 1.52506 1.53317 1.54811 1.55914 Alpha virt. eigenvalues -- 1.56484 1.57539 1.58905 1.59150 1.60092 Alpha virt. eigenvalues -- 1.60758 1.61193 1.61417 1.63331 1.64001 Alpha virt. eigenvalues -- 1.65763 1.69013 1.70487 1.72355 1.73176 Alpha virt. eigenvalues -- 1.73369 1.74349 1.76391 1.78749 1.79446 Alpha virt. eigenvalues -- 1.79778 1.81123 1.82768 1.83778 1.85212 Alpha virt. eigenvalues -- 1.85766 1.86340 1.87992 1.88064 1.88480 Alpha virt. eigenvalues -- 1.88931 1.89613 1.90164 1.90876 1.92575 Alpha virt. eigenvalues -- 1.94144 1.94436 1.95348 1.95963 1.97140 Alpha virt. eigenvalues -- 1.97654 1.99362 1.99545 2.00020 2.01166 Alpha virt. eigenvalues -- 2.01901 2.02296 2.02372 2.03100 2.04368 Alpha virt. eigenvalues -- 2.04558 2.05348 2.05764 2.06173 2.07030 Alpha virt. eigenvalues -- 2.07969 2.08787 2.09243 2.10253 2.11314 Alpha virt. eigenvalues -- 2.12175 2.13573 2.14376 2.15033 2.16112 Alpha virt. eigenvalues -- 2.17640 2.18087 2.18964 2.19188 2.19861 Alpha virt. eigenvalues -- 2.21324 2.22670 2.23159 2.25075 2.25347 Alpha virt. eigenvalues -- 2.27117 2.27687 2.28879 2.30265 2.31642 Alpha virt. eigenvalues -- 2.33060 2.34226 2.34972 2.35502 2.35810 Alpha virt. eigenvalues -- 2.36696 2.37517 2.37796 2.37861 2.40007 Alpha virt. eigenvalues -- 2.41211 2.43269 2.43462 2.44865 2.45733 Alpha virt. eigenvalues -- 2.46546 2.47315 2.48050 2.48669 2.49119 Alpha virt. eigenvalues -- 2.50227 2.52048 2.52723 2.53176 2.54714 Alpha virt. eigenvalues -- 2.55134 2.56120 2.56777 2.57330 2.57540 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4.12848 Alpha virt. eigenvalues -- 4.15019 4.15645 4.19681 4.21232 4.23730 Alpha virt. eigenvalues -- 4.24237 4.25454 4.28025 4.30100 4.36068 Alpha virt. eigenvalues -- 4.39237 4.44080 4.45241 4.47665 4.50501 Alpha virt. eigenvalues -- 4.50976 4.52404 4.54668 4.62131 4.72449 Alpha virt. eigenvalues -- 4.76751 4.79733 4.85526 4.99686 5.22562 Alpha virt. eigenvalues -- 5.49320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.303689 -0.000008 0.000000 0.010944 -0.000218 0.000000 2 F -0.000008 9.081568 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.107921 0.000012 0.000007 -0.000080 4 O 0.010944 -0.000000 0.000012 8.163127 0.289108 -0.000016 5 H -0.000218 0.000000 0.000007 0.289108 0.326052 0.000273 6 N 0.000000 0.000000 -0.000080 -0.000016 0.000273 6.681406 7 N 0.000017 -0.000000 -0.000029 -0.022244 0.058499 -0.062065 8 N -0.000007 0.000000 -0.003990 -0.003754 -0.006318 -0.074086 9 N -0.083113 0.000000 -0.000000 0.000077 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000010 0.000345 -0.000410 0.465401 12 C 0.000000 -0.000000 0.005314 -0.000259 0.001012 0.517765 13 C 0.000425 0.000000 0.002101 -0.045029 -0.007537 0.004581 14 C -0.000322 -0.000014 -0.003290 0.254676 -0.026264 -0.000291 15 C -0.001341 0.002881 -0.058675 -0.051143 -0.003287 -0.000059 16 C 0.002023 -0.040795 0.001454 0.001558 0.000675 -0.000000 17 C 0.000556 0.282847 0.000046 0.001012 -0.000003 0.000000 18 C -0.000004 -0.039524 0.002358 -0.000022 -0.000001 -0.000000 19 C -0.000029 0.003700 -0.038599 -0.000025 -0.000002 0.000001 20 C -0.000172 0.000070 0.260526 0.001198 0.000089 -0.000000 21 C -0.069620 0.000002 0.002032 -0.040445 0.006156 0.000003 22 C 0.317412 0.000001 -0.000002 -0.002953 0.000020 0.000000 23 C 0.287652 0.000000 0.000000 0.000356 -0.000002 0.000000 24 C -0.072103 -0.000000 0.000000 0.000007 -0.000000 0.000000 25 C 0.002553 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000159 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000155 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000006 -0.000029 -0.038799 33 H -0.000000 -0.000000 0.001634 0.000000 -0.000013 -0.027546 34 H 0.001333 -0.001111 -0.000010 0.006929 0.000260 0.000000 35 H -0.000001 0.000512 -0.000008 0.000000 -0.000000 0.000000 36 H 0.003518 0.000000 0.000640 0.001456 -0.000106 0.000000 37 H -0.028079 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000099 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000010 0.000000 0.009725 0.002796 -0.000063 0.000208 43 H 0.000056 -0.000000 0.000286 0.000271 0.000047 -0.000132 7 8 9 10 11 12 1 S 0.000017 -0.000007 -0.083113 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000029 -0.003990 -0.000000 0.000000 0.000010 0.005314 4 O -0.022244 -0.003754 0.000077 0.000000 0.000345 -0.000259 5 H 0.058499 -0.006318 0.000002 0.000000 -0.000410 0.001012 6 N -0.062065 -0.074086 0.000000 0.000000 0.465401 0.517765 7 N 6.826198 0.265273 0.000000 0.000000 0.463650 -0.106311 8 N 0.265273 6.750398 0.000000 0.000000 -0.115823 0.378566 9 N 0.000000 0.000000 6.868031 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.660878 0.000000 0.000000 11 C 0.463650 -0.115823 0.000000 0.000000 4.667738 -0.118038 12 C -0.106311 0.378566 0.000000 0.000000 -0.118038 4.679916 13 C -0.053922 0.238642 -0.000032 0.000000 0.008496 -0.032499 14 C 0.002198 -0.047863 0.003168 -0.000000 0.000267 0.000704 15 C 0.000229 -0.002193 -0.001188 0.000000 -0.000011 0.000461 16 C 0.000042 0.000135 -0.000463 0.000000 0.000011 -0.000005 17 C -0.000002 -0.000003 -0.000009 0.000000 -0.000001 0.000001 18 C 0.000000 0.000002 -0.000005 0.000000 0.000000 -0.000001 19 C 0.000001 -0.000074 -0.000001 -0.000000 0.000000 -0.000029 20 C -0.000006 0.000202 0.000017 0.000000 0.000001 0.000183 21 C 0.000248 0.003778 -0.050742 0.000000 0.000007 -0.000138 22 C -0.000000 -0.000057 0.459889 0.000000 -0.000000 -0.000000 23 C 0.000000 0.000000 -0.114434 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.441161 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.060825 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004686 -0.000083 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000115 0.000125 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000004 -0.090911 0.000000 -0.000000 29 C 0.000000 0.000000 0.000673 0.000172 0.000000 0.000000 30 C 0.000000 0.000000 -0.008243 -0.000082 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.892546 0.000000 0.000000 32 H -0.048194 0.004615 -0.000000 0.000000 0.406042 0.005949 33 H 0.002478 -0.044311 -0.000000 0.000000 0.005626 0.395722 34 H -0.000027 0.000009 0.000059 0.000000 -0.000002 -0.000001 35 H -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 -0.000000 36 H 0.000006 0.000102 -0.000567 -0.000000 0.000000 -0.000002 37 H -0.000000 -0.000000 0.004132 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000016 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000554 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000004 0.000523 0.000000 -0.000000 41 H 0.000000 0.000000 0.015494 -0.000000 0.000000 0.000000 42 H 0.003458 -0.035055 -0.000003 0.000000 -0.000217 -0.002162 43 H 0.000187 -0.042016 -0.000003 0.000000 0.000123 0.001003 13 14 15 16 17 18 1 S 0.000425 -0.000322 -0.001341 0.002023 0.000556 -0.000004 2 F 0.000000 -0.000014 0.002881 -0.040795 0.282847 -0.039524 3 F 0.002101 -0.003290 -0.058675 0.001454 0.000046 0.002358 4 O -0.045029 0.254676 -0.051143 0.001558 0.001012 -0.000022 5 H 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0.213499 0.100768 -0.042629 -0.001518 -0.001535 22 C 0.000980 -0.016436 -0.031709 -0.002036 0.000534 0.000117 23 C 0.000002 0.000043 0.000103 -0.000215 -0.000017 -0.000000 24 C 0.000000 -0.000206 0.000039 0.000098 0.000002 -0.000000 25 C 0.000000 -0.000000 0.000004 0.000001 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000107 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001420 -0.000039 0.000065 -0.000001 -0.000000 0.000000 34 H 0.000231 -0.003193 -0.037550 0.373009 -0.023587 0.004706 35 H 0.000000 -0.000007 0.000104 0.002739 -0.044696 0.368909 36 H -0.004281 -0.028425 -0.021414 0.002199 0.000098 0.000040 37 H 0.000000 -0.000002 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-0.000000 0.000000 43 H 0.000003 0.000068 -0.003847 -0.000079 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.002553 0.000159 0.000000 -0.000001 0.000014 0.000155 2 F 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.060825 0.004686 -0.000115 -0.000004 0.000673 -0.008243 10 N 0.000012 -0.000083 0.000125 -0.090911 0.000172 -0.000082 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 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0.004660 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000022 -0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.005103 0.002438 0.000084 0.000000 0.000002 -0.000204 38 H -0.034667 0.372146 -0.032399 0.003153 0.000514 0.004496 39 H 0.002287 -0.028714 0.379174 -0.036194 0.003668 0.000531 40 H 0.002412 0.000514 0.003722 -0.037515 0.380114 -0.028266 41 H -0.035292 0.004167 0.000466 0.003099 -0.033557 0.377832 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001333 -0.000001 0.003518 2 F -0.000000 -0.000000 -0.000000 -0.001111 0.000512 0.000000 3 F 0.000000 0.000000 0.001634 -0.000010 -0.000008 0.000640 4 O 0.000000 0.000006 0.000000 0.006929 0.000000 0.001456 5 H -0.000000 -0.000029 -0.000013 0.000260 -0.000000 -0.000106 6 N 0.000000 -0.038799 -0.027546 0.000000 0.000000 0.000000 7 N 0.000000 -0.048194 0.002478 -0.000027 -0.000000 0.000006 8 N 0.000000 0.004615 -0.044311 0.000009 -0.000000 0.000102 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000002 -0.000567 10 N 0.892546 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406042 0.005626 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005949 0.395722 -0.000001 -0.000000 -0.000002 13 C 0.000000 -0.000107 0.001420 0.000231 0.000000 -0.004281 14 C -0.000000 -0.000000 -0.000039 -0.003193 -0.000007 -0.028425 15 C 0.000000 0.000000 0.000065 -0.037550 0.000104 -0.021414 16 C 0.000000 0.000000 -0.000001 0.373009 0.002739 0.002199 17 C 0.000000 -0.000000 -0.000000 -0.023587 -0.044696 0.000098 18 C -0.000000 -0.000000 0.000000 0.004706 0.368909 0.000040 19 C -0.000000 0.000000 -0.000000 0.000593 -0.025706 0.000127 20 C 0.000000 0.000000 -0.000021 0.003182 0.003336 -0.007431 21 C -0.000000 0.000000 0.000003 -0.000519 0.000130 0.386861 22 C 0.000000 0.000000 0.000000 0.000965 -0.000008 -0.017329 23 C -0.000000 -0.000000 -0.000000 -0.000075 0.000000 0.000022 24 C -0.000005 0.000000 0.000000 0.000001 0.000000 0.000402 25 C 0.000910 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005075 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038894 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.235332 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038891 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004660 0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C 4.702321 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.507096 -0.000088 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000088 0.484194 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.507880 -0.000086 -0.000111 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.532837 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000111 -0.000002 0.495165 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000200 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004234 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004452 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000170 -0.000000 -0.000000 -0.000000 0.000000 0.000063 42 H 0.000000 0.000004 0.001282 -0.000011 0.000000 0.001582 43 H -0.000000 -0.000001 -0.000024 -0.000008 -0.000000 0.000646 37 38 39 40 41 42 1 S -0.028079 -0.000009 -0.000000 -0.000000 0.000099 -0.000010 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.009725 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002796 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000208 7 N -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003458 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035055 9 N 0.004132 0.000016 0.000001 -0.000004 0.015494 -0.000003 10 N 0.000000 -0.000000 0.000554 0.000523 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000217 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002162 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.380073 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.025819 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001004 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000195 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000094 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000630 21 C -0.000066 0.000000 0.000000 -0.000000 -0.000029 0.000843 22 C 0.002130 -0.000004 -0.000000 0.000000 -0.000295 0.000231 23 C 0.361214 0.004488 0.000003 0.000001 0.000587 -0.000000 24 C -0.004754 -0.009915 -0.000155 -0.000151 -0.010000 0.000000 25 C -0.005103 -0.034667 0.002287 0.002412 -0.035292 0.000000 26 C 0.002438 0.372146 -0.028714 0.000514 0.004167 -0.000000 27 C 0.000084 -0.032399 0.379174 0.003722 0.000466 -0.000000 28 C 0.000000 0.003153 -0.036194 -0.037515 0.003099 0.000000 29 C 0.000002 0.000514 0.003668 0.380114 -0.033557 -0.000000 30 C -0.000204 0.004496 0.000531 -0.028266 0.377832 -0.000000 31 C 0.000000 -0.000200 -0.004234 -0.004452 -0.000170 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001282 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000063 0.001582 37 H 0.493903 0.002119 -0.000001 0.000000 -0.000008 0.000000 38 H 0.002119 0.568252 -0.004022 0.000014 -0.000130 0.000000 39 H -0.000001 -0.004022 0.531677 -0.000130 0.000013 0.000000 40 H 0.000000 0.000014 -0.000130 0.530358 -0.003684 0.000000 41 H -0.000008 -0.000130 0.000013 -0.003684 0.520937 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.521999 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021911 43 1 S 0.000056 2 F -0.000000 3 F 0.000286 4 O 0.000271 5 H 0.000047 6 N -0.000132 7 N 0.000187 8 N -0.042016 9 N -0.000003 10 N 0.000000 11 C 0.000123 12 C 0.001003 13 C 0.385529 14 C -0.041726 15 C 0.005304 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000068 21 C -0.003847 22 C -0.000079 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000024 34 H -0.000008 35 H -0.000000 36 H 0.000646 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021911 43 H 0.531759 Mulliken charges: 1 1 S 0.324431 2 F -0.290127 3 F -0.289386 4 O -0.567988 5 H 0.362053 6 N -0.466562 7 N -0.329685 8 N -0.266171 9 N -0.477652 10 N -0.463732 11 C 0.216784 12 C 0.272845 13 C -0.107147 14 C 0.312552 15 C -0.127588 16 C -0.149446 17 C 0.342398 18 C -0.174597 19 C -0.097678 20 C 0.332521 21 C -0.167053 22 C 0.095247 23 C -0.390423 24 C 0.266078 25 C 0.072478 26 C -0.149329 27 C -0.116954 28 C 0.061484 29 C -0.113038 30 C -0.139460 31 C 0.246002 32 H 0.163506 33 H 0.179619 34 H 0.167131 35 H 0.161951 36 H 0.186769 37 H 0.172193 38 H 0.126148 39 H 0.155541 40 H 0.156543 41 H 0.160406 42 H 0.164797 43 H 0.184540 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324431 2 F -0.290127 3 F -0.289386 4 O -0.205935 6 N -0.466562 7 N -0.329685 8 N -0.266171 9 N -0.477652 10 N -0.463732 11 C 0.380290 12 C 0.452464 13 C 0.242190 14 C 0.312552 15 C -0.127588 16 C 0.017684 17 C 0.342398 18 C -0.012646 19 C -0.097678 20 C 0.332521 21 C 0.019715 22 C 0.095247 23 C -0.218230 24 C 0.266078 25 C 0.072478 26 C -0.023181 27 C 0.038587 28 C 0.061484 29 C 0.043505 30 C 0.020946 31 C 0.246002 APT charges: 1 1 S -0.014881 2 F -0.515138 3 F -0.591279 4 O -0.796560 5 H 0.490422 6 N -0.520174 7 N -0.370933 8 N -0.337821 9 N -0.510563 10 N -0.404331 11 C 0.294375 12 C 0.370288 13 C 0.325699 14 C 0.752756 15 C -0.458462 16 C -0.133639 17 C 0.472466 18 C 0.329300 19 C -0.635434 20 C 0.899210 21 C 0.067382 22 C 0.363284 23 C -0.094158 24 C 0.134747 25 C 0.249148 26 C -0.151546 27 C 0.027086 28 C -0.038375 29 C 0.056816 30 C -0.168048 31 C 0.266445 32 H 0.069142 33 H 0.104176 34 H 0.126329 35 H 0.009137 36 H -0.002842 37 H 0.092033 38 H 0.046873 39 H 0.049522 40 H 0.050563 41 H 0.085707 42 H 0.042644 43 H -0.031366 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.014881 2 F -0.515138 3 F -0.591279 4 O -0.306139 6 N -0.520174 7 N -0.370933 8 N -0.337821 9 N -0.510563 10 N -0.404331 11 C 0.363517 12 C 0.474464 13 C 0.336977 14 C 0.752756 15 C -0.458462 16 C -0.007310 17 C 0.472466 18 C 0.338437 19 C -0.635434 20 C 0.899210 21 C 0.064540 22 C 0.363284 23 C -0.002125 24 C 0.134747 25 C 0.249148 26 C -0.104672 27 C 0.076608 28 C -0.038375 29 C 0.107379 30 C -0.082341 31 C 0.266445 Electronic spatial extent (au): = 99977.8848 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7110 Y= -3.6470 Z= -2.8586 Tot= 5.3686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.1860 YY= -227.1455 ZZ= -280.0346 XY= 21.8726 XZ= 26.1680 YZ= -59.6040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.2693 YY= -4.6901 ZZ= -57.5792 XY= 21.8726 XZ= 26.1680 YZ= -59.6040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -968.4186 YYY= -4560.4509 ZZZ= -5869.2070 XYY= -191.6984 XXY= -1195.8559 XXZ= -1102.4700 XZZ= -161.8085 YZZ= -2691.9492 YYZ= -1931.3139 XYZ= 248.6792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7521.7738 YYYY= -68564.5464 ZZZZ= -108557.2232 XXXY= -6883.1820 XXXZ= -3952.1301 YYYX= -6651.1243 YYYZ= -35381.9059 ZZZX= -2523.4389 ZZZY= -53597.3621 XXYY= -10661.1912 XXZZ= -12276.5571 YYZZ= -36198.6204 XXYZ= -8332.7161 YYXZ= 633.3974 ZZXY= -476.1161 N-N= 2.860738505755D+03 E-N=-9.827766446238D+03 KE= 1.741407386782D+03 Exact polarizability: 199.521 -3.125 255.721 -62.982 20.583 358.082 Approx polarizability: 245.355 13.951 340.597 -42.339 21.280 337.971 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 --- 0.0012 0.0013 0.0018 1.2714 3.4299 8.3017 Low frequencies --- 13.1182 26.3402 30.1532 Diagonal vibrational polarizability: 152.7976336 98.8712603 42.3522741 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 -- 13.0880 26.2174 30.1496 Red. masses -- 10.1400 3.8997 9.6511 Frc consts -- 0.0010 0.0016 0.0052 IR Inten -- 0.7226 0.0228 0.6392 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.08 0.04 -0.01 0.02 -0.00 -0.00 0.03 -0.04 2 9 -0.01 0.10 0.26 0.00 0.06 -0.02 -0.14 0.08 0.28 3 9 0.04 -0.02 0.01 0.02 -0.01 -0.01 -0.14 -0.01 -0.26 4 8 0.00 -0.02 -0.04 -0.03 0.01 0.00 -0.01 0.03 -0.03 5 1 -0.04 -0.01 -0.05 -0.03 0.00 0.00 0.04 0.01 -0.02 6 7 -0.15 0.02 -0.10 0.02 -0.05 0.00 0.27 -0.17 0.02 7 7 -0.09 -0.00 -0.09 -0.01 -0.03 0.01 0.15 -0.07 0.04 8 7 -0.05 -0.02 -0.09 -0.00 -0.03 0.00 0.07 -0.02 0.01 9 7 0.07 -0.04 -0.00 -0.01 0.02 -0.00 -0.03 0.03 -0.04 10 7 -0.26 0.10 -0.16 -0.03 -0.04 0.02 0.03 -0.06 0.01 11 6 -0.15 0.02 -0.09 0.00 -0.04 0.01 0.27 -0.16 0.04 12 6 -0.08 -0.01 -0.10 0.01 -0.04 0.00 0.14 -0.08 -0.00 13 6 0.02 -0.05 -0.08 -0.01 -0.02 0.00 -0.02 0.07 -0.00 14 6 0.03 -0.03 -0.03 -0.01 0.00 -0.00 -0.03 0.04 -0.04 15 6 0.05 -0.01 0.05 -0.00 0.02 -0.01 -0.04 0.02 -0.05 16 6 0.02 0.03 0.11 -0.01 0.03 -0.01 -0.07 0.03 0.03 17 6 0.02 0.07 0.19 0.01 0.04 -0.02 -0.10 0.06 0.18 18 6 0.07 0.05 0.22 0.03 0.04 -0.03 -0.07 0.05 0.21 19 6 0.07 0.03 0.15 0.03 0.02 -0.02 -0.07 0.03 0.08 20 6 0.06 0.00 0.07 0.02 0.01 -0.01 -0.07 0.02 -0.07 21 6 0.10 -0.05 0.01 -0.01 0.01 -0.00 -0.03 0.05 -0.04 22 6 0.11 -0.06 0.02 -0.01 0.02 -0.00 -0.03 0.04 -0.04 23 6 0.14 -0.06 0.03 -0.00 0.01 0.00 -0.00 0.02 -0.04 24 6 0.08 -0.04 0.00 0.01 0.01 0.00 -0.02 0.02 -0.04 25 6 0.02 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.03 26 6 0.00 -0.00 -0.03 0.23 -0.05 0.08 -0.03 -0.00 -0.05 27 6 -0.06 0.03 -0.06 0.22 -0.07 0.09 -0.02 -0.02 -0.04 28 6 -0.12 0.04 -0.09 -0.01 -0.02 0.01 0.01 -0.03 -0.01 29 6 -0.10 0.03 -0.10 -0.22 0.04 -0.06 0.02 -0.02 0.00 30 6 -0.03 0.00 -0.06 -0.21 0.05 -0.06 0.01 -0.00 -0.01 31 6 -0.20 0.07 -0.13 -0.02 -0.03 0.01 0.02 -0.04 -0.00 32 1 -0.20 0.04 -0.09 -0.00 -0.04 0.01 0.35 -0.23 0.06 33 1 -0.06 -0.02 -0.10 0.02 -0.04 -0.00 0.11 -0.05 -0.03 34 1 0.00 0.04 0.10 -0.02 0.04 0.00 -0.06 0.03 -0.00 35 1 0.11 0.06 0.28 0.03 0.05 -0.03 -0.02 0.04 0.33 36 1 0.14 -0.08 0.00 -0.00 0.00 -0.00 -0.04 0.05 -0.04 37 1 0.15 -0.07 0.03 -0.01 0.02 0.01 0.01 0.00 -0.04 38 1 0.04 -0.01 0.00 0.42 -0.09 0.14 -0.05 0.00 -0.07 39 1 -0.08 0.04 -0.05 0.40 -0.11 0.15 -0.03 -0.03 -0.05 40 1 -0.14 0.04 -0.12 -0.39 0.07 -0.12 0.04 -0.02 0.02 41 1 -0.02 -0.01 -0.07 -0.37 0.09 -0.12 0.02 0.00 0.00 42 1 0.05 -0.06 -0.08 0.00 -0.02 -0.00 -0.08 0.10 -0.04 43 1 0.02 -0.07 -0.13 -0.02 -0.02 0.01 -0.01 0.13 0.08 4 5 6 A A A Frequencies -- 37.5272 50.2674 55.9850 Red. masses -- 8.0468 6.4699 9.2770 Frc consts -- 0.0067 0.0096 0.0171 IR Inten -- 1.2173 0.6210 0.9673 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.08 -0.03 0.08 -0.04 0.07 0.21 -0.15 0.08 2 9 -0.02 -0.04 0.07 -0.05 0.05 -0.02 -0.03 0.11 -0.10 3 9 -0.02 -0.03 0.07 -0.01 -0.09 -0.09 0.02 0.06 0.16 4 8 0.01 -0.07 -0.07 -0.10 -0.00 -0.02 -0.11 0.05 -0.06 5 1 -0.01 -0.02 -0.09 -0.17 0.04 -0.05 -0.02 0.03 -0.03 6 7 0.14 0.20 0.06 0.24 0.01 0.05 0.01 -0.03 0.02 7 7 0.01 0.13 -0.07 -0.22 0.16 -0.07 0.13 -0.09 0.04 8 7 0.04 0.06 0.02 -0.02 0.01 0.01 -0.02 -0.01 0.02 9 7 -0.03 -0.10 -0.02 -0.02 0.00 0.01 -0.16 -0.02 -0.05 10 7 0.18 0.20 -0.07 -0.09 0.02 -0.01 0.25 0.10 -0.00 11 6 0.06 0.21 -0.05 -0.06 0.15 -0.04 0.14 -0.11 0.04 12 6 0.12 0.10 0.10 0.25 -0.08 0.09 -0.09 0.03 0.01 13 6 0.01 -0.04 0.03 -0.06 -0.04 0.01 -0.07 0.01 0.02 14 6 -0.00 -0.08 -0.01 -0.07 -0.01 -0.01 -0.08 0.03 -0.01 15 6 -0.00 -0.08 0.01 -0.06 0.01 -0.00 -0.07 0.06 0.03 16 6 -0.00 -0.07 -0.00 -0.07 0.03 0.02 -0.07 0.09 0.01 17 6 -0.02 -0.05 0.07 -0.04 0.03 -0.05 -0.04 0.10 -0.06 18 6 -0.02 -0.06 0.15 -0.00 0.04 -0.14 -0.02 0.09 -0.09 19 6 -0.02 -0.05 0.14 0.01 -0.00 -0.14 -0.01 0.09 -0.02 20 6 -0.01 -0.05 0.07 -0.02 -0.02 -0.07 -0.03 0.07 0.06 21 6 -0.02 -0.12 -0.00 -0.05 0.00 -0.01 -0.07 -0.00 0.00 22 6 -0.04 -0.11 -0.02 -0.02 -0.00 0.01 -0.04 -0.05 -0.01 23 6 -0.13 -0.05 -0.03 0.12 -0.05 0.08 0.16 -0.16 0.06 24 6 -0.07 -0.06 -0.03 0.06 -0.02 0.05 -0.05 -0.08 -0.01 25 6 -0.04 -0.02 -0.04 0.05 -0.02 0.05 -0.10 -0.05 -0.04 26 6 0.04 0.01 0.03 0.02 -0.01 0.04 -0.10 -0.01 -0.01 27 6 0.08 0.06 0.02 -0.01 -0.00 0.03 -0.05 0.02 -0.01 28 6 0.05 0.08 -0.06 0.00 -0.00 0.03 -0.00 0.02 -0.04 29 6 -0.04 0.05 -0.13 0.04 -0.01 0.04 -0.04 -0.01 -0.08 30 6 -0.08 0.00 -0.12 0.07 -0.02 0.05 -0.09 -0.04 -0.08 31 6 0.12 0.14 -0.07 -0.04 0.01 0.01 0.12 0.05 -0.02 32 1 0.06 0.29 -0.11 -0.15 0.26 -0.10 0.25 -0.17 0.05 33 1 0.16 0.06 0.19 0.45 -0.20 0.16 -0.22 0.09 -0.00 34 1 0.00 -0.07 -0.06 -0.10 0.04 0.10 -0.10 0.09 0.06 35 1 -0.01 -0.09 0.21 0.01 0.09 -0.19 -0.04 0.12 -0.16 36 1 -0.02 -0.13 0.02 -0.03 -0.01 -0.03 -0.05 -0.02 0.02 37 1 -0.17 -0.02 -0.03 0.19 -0.08 0.12 0.29 -0.23 0.10 38 1 0.08 -0.00 0.09 -0.00 -0.01 0.04 -0.14 -0.01 0.01 39 1 0.15 0.09 0.08 -0.04 0.01 0.02 -0.04 0.04 0.02 40 1 -0.07 0.07 -0.19 0.05 -0.01 0.04 -0.01 -0.01 -0.11 41 1 -0.14 -0.02 -0.17 0.09 -0.03 0.06 -0.10 -0.07 -0.11 42 1 -0.01 -0.05 0.10 -0.03 -0.07 0.06 -0.06 0.01 0.02 43 1 0.00 -0.06 -0.00 -0.10 -0.08 0.01 -0.09 0.01 0.04 7 8 9 A A A Frequencies -- 56.9755 89.6905 91.3442 Red. masses -- 9.2256 8.6727 8.3328 Frc consts -- 0.0176 0.0411 0.0410 IR Inten -- 0.7222 2.5764 0.6212 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.00 0.04 -0.02 -0.03 0.04 -0.00 -0.00 -0.10 2 9 0.04 -0.06 0.11 -0.06 0.09 0.14 0.03 0.03 -0.01 3 9 0.03 -0.06 -0.13 0.06 -0.19 -0.22 -0.03 0.00 -0.21 4 8 0.09 -0.02 0.08 -0.03 -0.06 -0.03 0.10 0.07 0.16 5 1 0.01 -0.01 0.06 0.05 -0.07 -0.01 0.07 0.05 0.16 6 7 -0.05 0.01 -0.01 -0.19 0.27 0.07 -0.13 -0.06 0.08 7 7 -0.15 0.08 -0.00 0.24 -0.06 0.02 -0.10 0.05 0.19 8 7 0.01 -0.00 -0.00 0.07 -0.00 0.07 0.03 0.02 0.11 9 7 -0.12 0.10 -0.05 -0.05 0.01 -0.02 -0.05 -0.07 0.03 10 7 0.30 -0.18 0.18 -0.06 -0.01 0.01 0.07 0.25 -0.17 11 6 -0.18 0.08 -0.01 0.08 0.11 0.02 -0.20 -0.00 0.16 12 6 0.07 -0.04 -0.00 -0.19 0.19 0.10 0.01 -0.04 0.05 13 6 0.06 -0.01 0.00 0.01 -0.07 0.07 0.05 0.11 0.11 14 6 0.07 -0.01 0.04 -0.03 -0.06 -0.01 0.05 0.09 0.09 15 6 0.07 -0.02 -0.01 0.00 -0.04 -0.05 0.03 0.05 -0.00 16 6 0.06 -0.04 0.03 -0.03 0.01 0.02 0.04 0.03 -0.03 17 6 0.05 -0.05 0.05 -0.00 0.04 0.01 0.03 0.03 -0.00 18 6 0.06 -0.04 0.01 0.09 0.04 -0.13 0.02 0.04 0.01 19 6 0.05 -0.05 -0.05 0.10 -0.04 -0.21 0.01 0.02 -0.02 20 6 0.06 -0.04 -0.06 0.06 -0.09 -0.15 0.02 0.03 -0.06 21 6 0.06 0.03 0.02 -0.04 -0.03 -0.02 -0.03 0.11 0.05 22 6 0.02 0.05 0.00 -0.06 -0.01 -0.01 -0.04 0.02 -0.01 23 6 -0.02 0.05 -0.03 0.01 -0.01 0.04 0.01 -0.11 -0.07 24 6 -0.14 0.09 -0.07 -0.01 0.01 0.01 -0.02 -0.13 -0.01 25 6 -0.20 0.09 -0.09 0.01 0.01 0.02 -0.00 -0.15 0.00 26 6 -0.18 0.06 -0.10 0.01 0.01 0.02 0.00 -0.12 0.03 27 6 -0.11 0.01 -0.06 0.02 0.00 0.02 0.02 -0.07 0.02 28 6 -0.07 -0.00 -0.00 0.01 0.00 0.03 0.03 -0.06 -0.04 29 6 -0.15 0.04 -0.02 0.02 0.00 0.03 0.03 -0.10 -0.07 30 6 -0.22 0.09 -0.06 0.02 0.01 0.03 0.01 -0.15 -0.05 31 6 0.12 -0.09 0.09 -0.02 -0.00 0.02 0.04 0.06 -0.09 32 1 -0.29 0.14 -0.01 0.16 0.11 -0.01 -0.32 -0.00 0.21 33 1 0.19 -0.10 -0.00 -0.37 0.27 0.15 0.10 -0.07 -0.02 34 1 0.07 -0.04 0.06 -0.09 0.02 0.11 0.05 0.03 -0.05 35 1 0.07 -0.03 0.02 0.13 0.12 -0.17 0.02 0.03 0.02 36 1 0.05 0.04 0.01 -0.02 -0.05 -0.02 -0.10 0.13 0.10 37 1 0.00 0.03 -0.03 0.05 -0.02 0.07 0.04 -0.15 -0.11 38 1 -0.18 0.06 -0.12 0.01 0.01 0.02 -0.01 -0.12 0.06 39 1 -0.06 -0.02 -0.05 0.01 0.00 0.02 0.02 -0.04 0.04 40 1 -0.14 0.03 0.02 0.03 0.00 0.04 0.04 -0.10 -0.11 41 1 -0.26 0.11 -0.05 0.02 0.01 0.03 0.01 -0.18 -0.07 42 1 0.07 -0.01 -0.01 0.02 -0.10 0.14 0.01 0.14 0.05 43 1 0.07 -0.02 -0.02 -0.04 -0.11 0.06 0.07 0.16 0.16 10 11 12 A A A Frequencies -- 107.8823 128.3402 147.7873 Red. masses -- 7.7627 9.4950 9.4120 Frc consts -- 0.0532 0.0921 0.1211 IR Inten -- 0.9890 4.4637 3.8241 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.04 -0.07 0.05 -0.02 -0.04 -0.05 0.03 -0.05 2 9 -0.06 -0.12 0.29 -0.09 -0.03 0.17 -0.04 0.03 -0.06 3 9 0.09 0.01 0.18 0.07 0.10 0.25 -0.07 -0.02 -0.01 4 8 -0.01 0.06 -0.00 -0.02 -0.01 0.03 -0.07 0.02 0.00 5 1 -0.02 0.06 -0.01 0.00 -0.03 0.04 -0.04 0.00 0.01 6 7 0.05 -0.04 -0.03 -0.08 0.00 0.12 -0.07 0.04 0.11 7 7 -0.01 0.01 -0.01 -0.03 -0.03 0.12 0.02 -0.03 0.09 8 7 -0.03 0.03 -0.03 0.10 -0.10 0.13 0.09 -0.07 0.11 9 7 0.09 -0.05 0.06 -0.17 0.09 -0.16 0.30 -0.10 0.09 10 7 0.07 0.08 -0.04 -0.18 -0.19 -0.07 0.18 -0.28 0.09 11 6 0.04 -0.03 -0.01 -0.13 0.03 0.11 -0.07 0.03 0.09 12 6 0.01 -0.00 -0.04 0.06 -0.07 0.13 0.02 -0.03 0.12 13 6 -0.01 0.03 -0.03 0.03 -0.06 0.11 -0.01 -0.04 0.09 14 6 0.01 0.05 0.01 -0.01 -0.01 0.00 -0.04 0.01 -0.00 15 6 -0.01 0.07 0.09 -0.01 -0.01 -0.11 -0.05 0.01 0.03 16 6 -0.01 0.04 0.21 -0.01 -0.03 -0.09 -0.06 0.02 0.03 17 6 -0.02 -0.03 0.06 -0.04 -0.03 0.00 -0.05 0.02 -0.01 18 6 -0.01 0.00 -0.29 -0.02 -0.04 -0.00 -0.06 0.03 -0.02 19 6 0.00 0.01 -0.31 -0.03 0.02 -0.03 -0.05 0.01 0.01 20 6 -0.00 0.03 -0.02 -0.02 0.01 -0.01 -0.06 0.01 0.02 21 6 0.07 0.02 0.05 -0.08 0.03 -0.07 0.01 0.00 -0.00 22 6 0.07 -0.01 0.03 -0.10 0.04 -0.11 0.12 -0.04 0.02 23 6 -0.09 0.01 -0.08 0.04 0.01 -0.05 0.10 -0.02 0.01 24 6 0.00 -0.04 -0.01 -0.07 0.06 -0.11 0.25 -0.07 0.06 25 6 -0.02 -0.05 -0.01 0.02 0.07 -0.10 0.15 -0.01 -0.01 26 6 -0.02 -0.04 -0.01 0.09 0.05 -0.09 0.02 0.04 -0.05 27 6 -0.03 -0.03 -0.01 0.16 0.04 -0.07 -0.13 0.12 -0.13 28 6 -0.02 -0.03 -0.02 0.17 0.03 -0.07 -0.15 0.13 -0.18 29 6 -0.03 -0.04 -0.03 0.17 0.04 -0.06 -0.11 0.10 -0.18 30 6 -0.03 -0.05 -0.02 0.10 0.06 -0.09 0.04 0.03 -0.10 31 6 0.01 0.01 -0.03 0.04 -0.03 -0.08 -0.03 0.02 -0.10 32 1 0.06 -0.06 -0.00 -0.25 0.09 0.10 -0.14 0.08 0.08 33 1 0.01 0.00 -0.05 0.13 -0.11 0.14 0.05 -0.05 0.14 34 1 -0.05 0.06 0.41 -0.00 -0.03 -0.06 -0.07 0.02 0.02 35 1 -0.02 0.10 -0.48 -0.01 -0.05 0.05 -0.07 0.04 -0.05 36 1 0.10 -0.00 0.05 -0.11 0.06 -0.06 0.03 0.00 -0.02 37 1 -0.17 0.04 -0.13 0.13 -0.03 0.01 0.02 0.03 -0.01 38 1 -0.01 -0.05 0.00 0.06 0.06 -0.11 0.07 0.03 -0.00 39 1 -0.02 -0.03 -0.00 0.17 0.04 -0.06 -0.18 0.16 -0.12 40 1 -0.04 -0.03 -0.04 0.19 0.04 -0.04 -0.15 0.12 -0.23 41 1 -0.02 -0.05 -0.03 0.08 0.06 -0.10 0.10 -0.01 -0.11 42 1 0.03 0.02 -0.03 0.03 -0.06 0.11 -0.01 -0.03 0.09 43 1 -0.02 0.01 -0.05 -0.03 -0.07 0.18 -0.06 -0.04 0.17 13 14 15 A A A Frequencies -- 157.3557 176.3292 189.2749 Red. masses -- 7.8182 7.7319 9.6205 Frc consts -- 0.1141 0.1416 0.2031 IR Inten -- 5.7362 1.3015 1.1718 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 -0.04 0.09 0.03 -0.01 -0.10 -0.09 0.03 2 9 -0.05 -0.02 0.05 0.10 -0.11 -0.13 0.10 -0.17 0.11 3 9 0.03 0.06 0.11 -0.11 -0.01 -0.12 0.00 0.27 -0.13 4 8 -0.08 -0.03 -0.04 -0.19 0.06 -0.10 -0.10 0.10 -0.25 5 1 -0.07 -0.05 -0.03 -0.16 0.07 -0.10 -0.01 0.15 -0.25 6 7 -0.04 0.08 0.04 -0.04 0.07 0.07 -0.08 -0.00 -0.03 7 7 0.05 -0.08 -0.05 0.05 -0.09 -0.02 0.05 -0.05 -0.02 8 7 0.09 -0.15 0.03 0.07 -0.14 0.05 0.16 -0.11 -0.00 9 7 0.05 0.11 -0.00 0.04 0.03 0.02 -0.08 -0.07 -0.02 10 7 0.18 0.29 -0.05 -0.08 0.05 -0.10 -0.01 -0.03 0.13 11 6 -0.03 0.05 -0.04 -0.02 0.04 -0.01 -0.10 0.01 -0.02 12 6 0.03 -0.05 0.08 0.01 -0.05 0.11 0.08 -0.08 -0.02 13 6 0.02 -0.15 0.02 -0.02 -0.13 0.03 0.07 -0.03 -0.00 14 6 -0.03 -0.04 -0.06 -0.05 0.00 -0.01 0.02 0.04 -0.08 15 6 -0.00 -0.03 -0.13 0.00 0.09 0.19 0.12 0.13 -0.04 16 6 -0.00 -0.04 -0.13 -0.00 0.07 0.24 0.16 0.07 -0.07 17 6 -0.03 -0.03 -0.02 0.01 0.00 0.07 0.08 -0.01 -0.01 18 6 -0.02 -0.05 0.07 -0.07 0.03 0.00 -0.01 0.01 -0.03 19 6 -0.03 -0.01 0.03 -0.07 0.02 0.05 -0.03 0.06 -0.05 20 6 -0.02 -0.01 -0.05 -0.04 0.07 0.08 0.06 0.17 -0.04 21 6 -0.03 0.05 -0.09 0.13 -0.02 0.06 -0.03 -0.05 -0.03 22 6 0.00 0.13 -0.03 0.13 0.01 0.06 -0.12 -0.06 -0.04 23 6 0.13 0.07 -0.00 -0.12 0.08 -0.11 0.04 -0.11 0.10 24 6 0.11 0.07 0.01 -0.10 0.06 -0.07 0.00 -0.08 0.06 25 6 0.05 -0.01 0.03 -0.08 0.04 -0.07 0.01 -0.04 0.08 26 6 0.00 -0.07 -0.03 -0.01 -0.00 -0.07 -0.02 0.02 0.12 27 6 -0.10 -0.15 -0.02 0.09 -0.05 -0.02 -0.05 0.07 0.09 28 6 -0.15 -0.15 0.05 0.12 -0.06 0.01 -0.06 0.08 0.06 29 6 -0.13 -0.10 0.10 0.08 -0.03 0.02 -0.04 0.03 0.02 30 6 -0.03 -0.02 0.10 -0.03 0.02 -0.03 -0.00 -0.03 0.05 31 6 -0.06 -0.06 0.03 0.06 -0.04 -0.02 -0.04 0.08 0.07 32 1 -0.07 0.13 -0.09 -0.05 0.12 -0.06 -0.21 0.07 -0.03 33 1 0.05 -0.07 0.15 0.02 -0.07 0.18 0.15 -0.11 -0.02 34 1 0.02 -0.05 -0.18 0.02 0.07 0.24 0.23 0.06 -0.07 35 1 -0.00 -0.09 0.19 -0.11 0.04 -0.10 -0.03 -0.03 -0.00 36 1 -0.00 0.07 -0.17 0.26 -0.11 0.04 0.02 -0.14 0.06 37 1 0.16 0.05 0.00 -0.21 0.11 -0.16 0.11 -0.13 0.15 38 1 0.04 -0.07 -0.09 -0.02 0.00 -0.10 -0.04 0.01 0.17 39 1 -0.12 -0.20 -0.08 0.13 -0.07 -0.01 -0.07 0.10 0.10 40 1 -0.18 -0.10 0.17 0.10 -0.04 0.05 -0.03 0.04 -0.03 41 1 -0.02 0.04 0.15 -0.06 0.04 -0.03 0.01 -0.05 0.04 42 1 0.07 -0.17 0.03 0.04 -0.15 0.03 0.06 -0.00 -0.05 43 1 -0.07 -0.20 0.07 -0.10 -0.16 0.10 0.05 0.00 0.08 16 17 18 A A A Frequencies -- 209.9470 228.7838 260.7289 Red. masses -- 6.4884 7.4142 8.2680 Frc consts -- 0.1685 0.2286 0.3312 IR Inten -- 0.4658 1.7032 4.8280 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.09 0.07 -0.09 -0.08 0.12 -0.04 -0.10 0.11 2 9 -0.10 0.13 -0.03 0.08 -0.07 0.01 -0.05 0.08 0.05 3 9 -0.06 -0.06 0.06 0.02 0.05 -0.06 -0.09 0.23 -0.07 4 8 0.16 -0.00 -0.14 -0.08 -0.02 -0.07 0.14 -0.06 0.35 5 1 0.23 0.04 -0.14 -0.02 0.02 -0.08 -0.06 -0.20 0.35 6 7 -0.10 -0.04 -0.06 0.03 -0.06 0.06 0.03 0.10 0.01 7 7 0.08 0.03 0.09 -0.08 0.08 0.11 0.01 -0.12 -0.16 8 7 0.25 -0.01 0.01 -0.14 0.13 0.05 -0.02 -0.16 -0.04 9 7 0.09 -0.05 -0.03 -0.01 0.04 -0.11 0.07 -0.07 0.01 10 7 -0.01 0.09 -0.00 0.13 0.06 -0.13 0.02 0.01 -0.06 11 6 -0.14 0.01 0.06 0.02 -0.05 0.11 0.05 0.05 -0.14 12 6 0.14 -0.04 -0.09 -0.07 0.05 0.03 -0.01 -0.05 0.07 13 6 0.09 0.13 0.00 -0.06 0.06 0.05 0.03 -0.10 -0.04 14 6 0.05 0.01 -0.08 -0.03 -0.05 0.01 0.07 0.01 0.08 15 6 -0.06 -0.04 0.00 0.04 0.03 0.03 0.02 0.02 -0.04 16 6 -0.09 -0.00 0.01 0.06 0.03 0.06 0.01 0.05 -0.08 17 6 -0.06 0.04 -0.03 0.05 -0.00 0.02 -0.00 0.05 -0.08 18 6 -0.04 0.04 -0.08 0.03 0.01 -0.01 -0.05 0.06 -0.13 19 6 -0.03 0.02 -0.00 0.03 0.01 0.00 -0.05 0.06 0.00 20 6 -0.07 -0.03 0.04 0.05 0.03 0.02 -0.03 0.08 -0.00 21 6 0.03 -0.09 -0.04 -0.01 -0.09 0.00 -0.00 0.02 0.03 22 6 0.09 -0.11 0.00 -0.07 -0.07 -0.05 0.05 -0.09 0.02 23 6 -0.10 0.06 0.01 0.01 0.07 0.12 -0.10 0.03 0.05 24 6 -0.01 0.05 -0.02 0.05 0.11 -0.03 -0.01 0.02 0.01 25 6 -0.02 0.07 -0.02 0.12 0.12 -0.06 0.00 0.05 -0.02 26 6 -0.00 0.03 -0.04 0.12 0.01 -0.16 0.01 0.01 -0.06 27 6 0.01 -0.05 -0.00 -0.01 -0.12 -0.16 0.01 -0.04 -0.05 28 6 -0.00 -0.06 0.06 -0.08 -0.13 -0.09 0.01 -0.05 -0.03 29 6 -0.02 -0.01 0.09 -0.03 -0.02 0.03 0.01 -0.00 0.00 30 6 -0.03 0.06 0.05 0.09 0.11 0.01 0.00 0.04 -0.01 31 6 -0.01 -0.04 0.06 -0.06 -0.14 -0.09 0.01 -0.06 -0.03 32 1 -0.32 0.02 0.12 0.08 -0.12 0.15 0.09 0.14 -0.23 33 1 0.25 -0.07 -0.18 -0.10 0.08 -0.02 -0.04 -0.07 0.20 34 1 -0.13 0.01 0.05 0.06 0.03 0.08 -0.01 0.05 -0.02 35 1 -0.07 0.07 -0.19 0.02 0.02 -0.05 -0.11 0.06 -0.25 36 1 -0.02 -0.06 -0.04 0.04 -0.17 0.07 -0.09 0.08 0.07 37 1 -0.19 0.13 0.01 0.02 0.12 0.21 -0.18 0.09 0.07 38 1 0.02 0.03 -0.08 0.21 0.02 -0.26 0.04 0.01 -0.09 39 1 0.02 -0.10 -0.04 -0.02 -0.19 -0.23 0.01 -0.06 -0.06 40 1 -0.03 -0.02 0.14 -0.09 -0.03 0.16 -0.01 -0.01 0.05 41 1 -0.04 0.11 0.08 0.11 0.17 0.08 0.00 0.06 -0.00 42 1 -0.02 0.18 -0.04 -0.15 0.08 0.10 0.08 -0.08 -0.15 43 1 0.11 0.22 0.14 0.02 0.09 -0.02 0.04 -0.08 -0.01 19 20 21 A A A Frequencies -- 263.9892 290.6734 304.7603 Red. masses -- 8.2161 7.2595 6.3428 Frc consts -- 0.3374 0.3614 0.3471 IR Inten -- 0.2326 0.1314 9.0553 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.03 -0.01 -0.15 0.06 0.06 0.02 -0.01 0.17 2 9 -0.06 0.03 0.06 0.02 -0.03 -0.00 -0.05 -0.01 -0.03 3 9 0.05 0.16 -0.05 0.01 -0.07 0.02 0.11 -0.04 0.02 4 8 -0.11 -0.04 -0.09 -0.01 0.05 0.01 -0.13 0.15 0.02 5 1 -0.04 -0.02 -0.08 -0.02 0.04 0.02 -0.12 0.10 0.04 6 7 0.03 -0.04 0.09 -0.02 0.01 -0.05 -0.02 0.00 -0.06 7 7 -0.09 0.06 0.10 0.04 -0.00 -0.02 0.06 0.01 -0.01 8 7 -0.15 0.10 0.07 0.06 -0.01 -0.03 0.09 0.01 -0.03 9 7 0.27 -0.11 0.10 0.07 0.00 0.07 0.01 -0.00 0.11 10 7 -0.12 0.05 0.01 -0.12 -0.00 -0.15 0.06 -0.07 -0.10 11 6 0.02 -0.03 0.11 -0.01 0.01 -0.03 -0.01 0.01 -0.02 12 6 -0.08 0.04 0.07 0.04 -0.01 -0.05 0.05 0.00 -0.07 13 6 -0.07 0.00 0.05 0.03 0.01 -0.01 0.01 0.02 -0.02 14 6 -0.05 -0.06 -0.04 0.00 0.05 0.01 -0.03 0.12 -0.00 15 6 0.03 -0.03 -0.14 -0.01 0.02 0.02 -0.02 0.04 -0.03 16 6 0.05 -0.03 -0.24 0.00 0.00 0.01 0.01 -0.02 -0.12 17 6 0.00 -0.01 -0.09 0.00 -0.00 0.02 -0.05 -0.04 0.01 18 6 0.02 -0.04 0.01 0.01 -0.00 0.02 0.01 -0.07 0.17 19 6 0.01 -0.04 -0.05 0.01 0.01 0.00 -0.00 -0.08 -0.14 20 6 0.05 0.01 -0.09 -0.00 -0.00 0.01 0.04 0.01 -0.10 21 6 0.02 -0.06 -0.05 -0.05 0.03 0.02 -0.05 0.08 0.04 22 6 0.19 -0.08 0.06 -0.07 0.03 0.02 0.04 0.01 0.11 23 6 -0.08 0.04 -0.08 0.25 -0.08 0.21 -0.21 0.07 0.04 24 6 0.05 -0.02 0.00 0.15 -0.02 0.10 -0.08 0.02 0.05 25 6 -0.11 0.03 -0.04 -0.10 0.04 -0.04 -0.01 -0.04 0.04 26 6 -0.13 0.04 -0.03 -0.20 0.02 -0.11 0.03 -0.07 0.03 27 6 0.02 0.01 0.04 0.01 -0.04 -0.04 -0.00 -0.03 -0.01 28 6 0.13 -0.01 0.10 0.23 -0.09 0.01 -0.02 -0.01 -0.11 29 6 0.00 0.00 0.04 -0.00 -0.00 -0.04 0.04 -0.02 -0.07 30 6 -0.14 0.03 -0.02 -0.19 0.05 -0.11 0.05 -0.05 -0.03 31 6 0.11 -0.01 0.10 0.23 -0.10 -0.01 -0.01 -0.01 -0.14 32 1 0.10 -0.09 0.13 -0.05 0.01 -0.02 -0.06 0.01 -0.01 33 1 -0.12 0.07 0.06 0.05 -0.01 -0.07 0.07 -0.00 -0.11 34 1 0.08 -0.04 -0.29 0.01 -0.00 0.01 0.09 -0.04 -0.19 35 1 0.06 -0.07 0.14 0.01 -0.00 0.04 0.14 -0.10 0.52 36 1 0.04 -0.04 -0.13 -0.07 0.04 0.05 -0.11 0.14 0.02 37 1 -0.25 0.11 -0.16 0.35 -0.11 0.28 -0.32 0.13 0.00 38 1 -0.19 0.05 -0.04 -0.33 0.05 -0.19 0.09 -0.08 0.04 39 1 0.05 -0.01 0.04 0.01 -0.03 -0.04 0.00 0.02 0.03 40 1 0.02 -0.00 0.03 -0.03 -0.01 -0.01 0.05 -0.02 -0.06 41 1 -0.19 0.06 -0.03 -0.29 0.06 -0.16 0.08 -0.11 -0.06 42 1 -0.14 0.01 0.11 0.06 0.00 -0.02 0.10 -0.02 0.00 43 1 -0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.07 -0.04 -0.00 22 23 24 A A A Frequencies -- 314.0220 321.4986 356.1861 Red. masses -- 6.7668 7.4860 5.9655 Frc consts -- 0.3931 0.4559 0.4459 IR Inten -- 9.4126 0.3648 5.6102 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.12 0.10 -0.01 0.10 0.06 0.00 -0.02 0.01 2 9 0.01 0.03 0.14 -0.05 0.10 -0.12 0.00 -0.01 0.01 3 9 -0.12 -0.03 -0.03 0.04 0.26 -0.02 0.03 -0.13 0.03 4 8 0.02 -0.04 -0.15 0.19 -0.21 -0.13 0.24 0.14 -0.21 5 1 0.08 0.06 -0.17 0.25 -0.10 -0.16 0.24 0.28 -0.26 6 7 0.00 -0.02 -0.00 -0.00 -0.00 0.03 0.03 0.04 0.12 7 7 -0.01 0.01 0.01 -0.02 -0.02 -0.00 -0.12 -0.13 -0.10 8 7 -0.02 0.02 0.00 -0.02 -0.03 0.02 -0.17 -0.15 0.04 9 7 -0.05 0.09 0.10 -0.05 0.08 0.05 0.02 -0.02 0.02 10 7 0.03 -0.08 -0.09 0.01 -0.06 -0.06 0.00 0.01 -0.01 11 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.06 12 6 -0.01 0.00 -0.01 -0.01 -0.03 0.04 -0.12 -0.08 0.18 13 6 0.02 -0.01 0.01 -0.05 0.04 0.01 -0.01 0.11 0.01 14 6 0.02 -0.06 0.00 -0.01 -0.17 -0.02 0.05 0.15 0.01 15 6 0.02 -0.07 -0.02 0.03 -0.03 0.02 -0.02 0.05 0.02 16 6 0.06 -0.05 -0.16 -0.07 0.01 0.21 0.03 -0.01 -0.07 17 6 0.09 -0.00 -0.16 -0.07 -0.00 0.11 0.00 -0.01 -0.00 18 6 0.02 0.02 -0.23 -0.01 -0.03 0.07 0.00 -0.01 0.06 19 6 0.02 0.07 0.24 -0.02 -0.10 -0.19 -0.01 0.02 -0.05 20 6 -0.03 -0.02 0.15 0.04 -0.01 -0.11 -0.02 0.02 0.01 21 6 -0.01 -0.05 0.02 0.05 -0.09 -0.02 -0.05 0.05 0.02 22 6 -0.01 0.09 0.10 -0.03 0.08 0.05 -0.00 -0.02 0.01 23 6 -0.05 0.05 0.04 0.02 0.02 0.05 -0.02 -0.00 0.01 24 6 -0.05 0.03 0.05 -0.02 0.02 0.04 0.00 -0.01 0.01 25 6 -0.03 -0.08 0.06 -0.03 -0.07 0.04 0.01 0.03 -0.01 26 6 -0.01 -0.09 0.05 -0.04 -0.07 0.05 0.01 0.02 -0.02 27 6 -0.01 -0.02 0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.02 28 6 0.01 -0.00 -0.10 0.02 0.00 -0.06 0.00 -0.01 -0.00 29 6 0.04 -0.02 -0.09 0.02 -0.02 -0.07 -0.00 0.01 0.01 30 6 0.02 -0.08 -0.04 -0.01 -0.07 -0.03 0.00 0.03 0.00 31 6 0.02 0.02 -0.13 0.04 0.02 -0.08 -0.00 -0.02 0.00 32 1 -0.00 -0.02 0.02 -0.02 0.03 -0.01 0.12 0.08 -0.16 33 1 -0.00 0.00 -0.02 -0.00 -0.03 0.07 -0.17 -0.10 0.34 34 1 0.00 -0.03 -0.11 -0.06 0.01 0.22 0.07 -0.02 -0.11 35 1 -0.17 0.01 -0.62 0.11 0.02 0.26 0.02 -0.03 0.13 36 1 0.02 -0.03 -0.06 0.21 -0.20 -0.06 -0.12 0.09 0.06 37 1 -0.06 0.05 0.01 0.05 0.00 0.05 -0.04 0.01 -0.01 38 1 -0.00 -0.09 0.08 -0.05 -0.07 0.07 0.02 0.02 -0.04 39 1 -0.01 0.06 0.07 -0.02 0.05 0.07 0.00 -0.02 -0.03 40 1 0.05 -0.02 -0.11 0.03 -0.02 -0.09 -0.01 0.01 0.03 41 1 0.04 -0.16 -0.09 -0.00 -0.13 -0.08 0.00 0.04 0.01 42 1 -0.01 -0.00 0.02 -0.25 0.14 -0.08 0.02 0.17 -0.26 43 1 0.05 -0.00 -0.02 0.10 0.21 0.08 0.02 0.20 0.13 25 26 27 A A A Frequencies -- 390.4911 401.3328 414.0964 Red. masses -- 7.5562 2.7063 2.9625 Frc consts -- 0.6789 0.2568 0.2993 IR Inten -- 2.4327 8.6183 0.0187 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 -0.06 0.01 0.00 -0.02 -0.00 0.00 0.00 2 9 -0.15 0.29 -0.02 0.02 0.00 0.02 -0.00 -0.01 0.00 3 9 -0.03 0.12 -0.05 0.03 0.03 -0.01 0.00 -0.00 0.00 4 8 -0.09 0.17 -0.07 -0.09 0.00 0.05 0.00 -0.00 0.00 5 1 -0.12 0.23 -0.09 -0.10 -0.05 0.06 0.00 -0.00 0.00 6 7 0.01 -0.01 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.00 7 7 -0.01 0.00 -0.00 0.03 -0.05 -0.04 0.00 -0.00 -0.00 8 7 -0.03 0.01 -0.00 0.05 -0.07 -0.00 0.00 -0.00 0.00 9 7 -0.08 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 10 7 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 11 6 0.01 -0.01 -0.00 -0.01 0.03 -0.04 -0.00 0.00 0.00 12 6 -0.02 0.00 -0.00 0.03 -0.04 0.02 0.00 -0.00 0.00 13 6 0.11 -0.07 0.01 -0.14 0.21 -0.03 -0.00 0.00 -0.00 14 6 0.09 0.08 0.08 -0.09 0.01 -0.02 -0.00 -0.00 -0.00 15 6 0.06 -0.01 0.14 -0.03 -0.03 0.01 -0.00 0.00 0.00 16 6 0.03 -0.19 0.04 -0.01 -0.06 0.03 -0.00 0.01 -0.01 17 6 0.02 -0.21 -0.04 0.04 -0.05 -0.03 -0.00 0.01 -0.00 18 6 0.02 -0.24 -0.08 0.08 -0.05 -0.03 -0.00 0.01 0.00 19 6 -0.03 -0.20 -0.01 0.07 -0.04 0.07 -0.00 -0.00 -0.00 20 6 0.07 -0.03 0.10 0.06 -0.04 0.03 0.00 0.00 0.00 21 6 0.09 0.01 0.12 -0.02 0.01 0.01 0.00 -0.00 0.00 22 6 0.00 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.00 0.00 23 6 0.08 -0.07 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.00 24 6 -0.03 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 25 6 0.01 0.05 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 0.04 -0.04 0.01 0.01 -0.01 -0.19 0.04 -0.07 27 6 0.03 -0.00 -0.02 0.00 0.00 -0.01 0.20 -0.04 0.07 28 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.02 0.03 -0.00 0.00 0.01 -0.19 0.04 -0.07 30 6 0.03 0.05 0.01 0.00 0.01 0.00 0.20 -0.04 0.08 31 6 -0.04 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 32 1 0.03 -0.02 -0.00 -0.04 0.07 -0.07 -0.00 0.00 -0.00 33 1 -0.03 0.01 -0.01 0.04 -0.05 0.05 0.00 -0.00 0.00 34 1 0.16 -0.21 0.05 -0.02 -0.05 0.09 -0.00 0.01 -0.01 35 1 -0.05 -0.28 -0.16 0.05 -0.06 -0.08 0.00 0.01 0.01 36 1 0.05 0.02 0.17 -0.02 0.01 0.00 0.00 -0.00 -0.00 37 1 0.15 -0.12 0.02 -0.00 -0.01 -0.02 0.03 -0.02 0.01 38 1 0.04 0.05 -0.07 0.01 0.01 -0.01 -0.43 0.09 -0.16 39 1 0.05 -0.04 -0.04 0.00 -0.01 -0.01 0.41 -0.09 0.15 40 1 -0.01 0.02 0.06 -0.00 0.00 0.01 -0.42 0.09 -0.16 41 1 0.04 0.08 0.04 0.00 0.02 0.01 0.40 -0.08 0.15 42 1 0.28 -0.14 0.05 -0.48 0.39 -0.25 -0.01 0.00 -0.00 43 1 0.03 -0.20 -0.10 0.07 0.54 0.23 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 431.6741 455.2708 467.8394 Red. masses -- 8.2554 7.1441 5.8533 Frc consts -- 0.9064 0.8724 0.7548 IR Inten -- 34.0009 1.6844 0.0482 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.06 -0.01 -0.06 0.05 0.09 0.01 -0.03 2 9 0.19 0.19 -0.00 -0.13 -0.05 -0.03 0.03 -0.01 0.00 3 9 -0.15 -0.01 0.07 0.10 0.01 -0.05 -0.00 0.05 -0.01 4 8 -0.06 0.05 0.02 0.01 0.08 0.02 0.05 -0.04 -0.06 5 1 -0.08 -0.01 0.03 -0.06 0.06 0.01 0.13 0.03 -0.07 6 7 0.01 -0.00 0.03 0.01 0.00 0.03 -0.01 -0.01 -0.04 7 7 -0.02 -0.00 0.01 -0.02 -0.01 0.01 0.03 0.01 -0.01 8 7 -0.02 -0.00 0.01 -0.03 -0.01 0.01 0.02 0.02 -0.01 9 7 0.05 0.03 -0.08 0.01 0.12 -0.18 -0.06 -0.09 0.13 10 7 -0.04 -0.01 0.01 -0.11 0.00 0.02 -0.06 0.03 -0.07 11 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.02 12 6 -0.02 0.00 0.03 -0.02 0.00 0.03 0.02 0.00 -0.04 13 6 0.01 -0.00 -0.01 0.04 -0.00 -0.01 -0.02 -0.06 0.03 14 6 0.01 0.04 -0.06 0.03 0.06 -0.02 -0.05 -0.01 0.03 15 6 0.00 -0.03 -0.15 0.01 0.03 0.02 -0.03 -0.01 -0.02 16 6 0.07 -0.22 0.15 -0.07 0.05 0.07 -0.03 -0.03 0.08 17 6 0.20 -0.13 0.13 -0.10 -0.02 -0.06 0.02 -0.02 0.01 18 6 0.10 -0.15 0.04 -0.01 -0.01 -0.05 0.05 -0.02 -0.01 19 6 -0.02 0.28 -0.10 0.03 -0.13 0.16 0.04 0.03 0.04 20 6 -0.20 -0.01 -0.17 0.12 0.00 0.09 0.01 -0.01 -0.03 21 6 -0.00 0.06 -0.09 0.04 0.02 -0.04 -0.17 0.06 0.02 22 6 -0.01 0.01 -0.09 -0.01 -0.00 -0.12 -0.15 0.06 0.04 23 6 -0.06 0.09 -0.01 -0.06 0.19 -0.04 -0.17 -0.07 -0.08 24 6 0.06 0.05 -0.02 0.12 0.12 -0.06 -0.01 -0.14 0.09 25 6 0.04 -0.08 0.03 0.19 -0.15 0.07 0.21 0.06 0.08 26 6 -0.05 -0.05 0.04 -0.03 -0.09 0.05 0.05 0.08 -0.04 27 6 -0.04 0.01 0.03 -0.14 0.02 -0.00 -0.10 0.03 -0.08 28 6 0.03 0.01 0.02 0.06 0.01 0.04 0.05 -0.02 0.00 29 6 -0.04 -0.03 -0.04 -0.13 -0.04 -0.09 -0.12 0.10 -0.01 30 6 -0.02 -0.09 -0.01 -0.02 -0.14 -0.01 0.06 0.12 0.02 31 6 0.08 0.05 0.02 0.24 0.07 0.08 0.18 -0.16 0.08 32 1 0.02 -0.00 0.01 0.03 -0.00 0.00 -0.03 -0.02 0.00 33 1 -0.03 0.01 0.04 -0.04 0.00 0.05 0.04 -0.00 -0.08 34 1 0.05 -0.20 0.32 -0.04 0.05 0.15 -0.06 -0.02 0.18 35 1 -0.12 -0.30 -0.19 0.03 0.04 -0.06 0.02 -0.03 -0.04 36 1 -0.04 0.09 -0.10 -0.00 0.02 0.02 -0.17 0.06 0.02 37 1 -0.11 0.16 0.05 -0.09 0.28 0.08 -0.25 -0.10 -0.23 38 1 -0.11 -0.05 0.07 -0.19 -0.07 0.09 -0.01 0.10 -0.15 39 1 -0.08 0.04 0.03 -0.31 0.09 -0.04 -0.24 0.03 -0.16 40 1 -0.08 -0.01 -0.12 -0.27 0.00 -0.24 -0.32 0.12 0.01 41 1 -0.04 -0.10 -0.04 -0.13 -0.14 -0.07 -0.04 0.17 0.01 42 1 0.02 -0.01 -0.01 0.12 -0.03 -0.01 0.11 -0.13 0.12 43 1 -0.02 -0.01 -0.00 -0.02 -0.06 -0.02 -0.11 -0.19 -0.04 31 32 33 A A A Frequencies -- 478.9537 523.5574 539.6266 Red. masses -- 4.6475 5.9373 5.8756 Frc consts -- 0.6281 0.9589 1.0081 IR Inten -- 2.0882 15.9404 4.5812 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.05 -0.00 0.04 2 9 -0.05 -0.07 -0.03 -0.05 0.05 0.05 0.09 0.03 -0.01 3 9 0.08 0.07 -0.04 0.03 -0.08 -0.04 -0.05 0.05 -0.00 4 8 0.07 0.05 -0.04 0.10 -0.14 0.02 -0.01 0.01 -0.03 5 1 0.05 0.08 -0.05 0.22 -0.17 0.05 0.05 0.07 -0.03 6 7 0.00 -0.01 0.01 -0.01 -0.01 -0.03 -0.00 -0.00 -0.04 7 7 -0.01 0.01 0.01 0.03 0.02 0.00 0.02 -0.00 -0.03 8 7 -0.01 0.01 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 9 7 0.09 -0.04 0.03 0.07 0.01 -0.00 0.13 0.01 0.02 10 7 0.05 -0.01 0.02 0.01 0.00 0.05 0.00 0.03 0.12 11 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.03 12 6 -0.01 0.01 0.00 0.03 0.00 -0.03 0.01 -0.01 -0.03 13 6 0.01 -0.06 0.01 -0.13 -0.05 0.02 0.01 -0.01 0.05 14 6 -0.03 0.08 -0.04 -0.12 -0.02 -0.04 0.01 -0.02 0.09 15 6 -0.04 -0.02 -0.13 -0.04 0.19 0.19 -0.02 -0.05 0.07 16 6 -0.13 -0.03 0.20 0.08 0.02 0.01 0.02 -0.04 -0.06 17 6 -0.04 -0.04 -0.04 0.08 -0.11 -0.23 -0.01 0.03 0.26 18 6 0.09 -0.04 -0.04 0.03 -0.16 0.08 -0.03 0.07 -0.06 19 6 0.09 0.05 0.22 -0.05 0.09 -0.08 0.01 -0.17 -0.09 20 6 0.07 -0.03 -0.08 0.03 0.24 0.16 0.04 -0.06 0.15 21 6 -0.10 0.11 -0.07 -0.12 0.01 -0.03 -0.21 0.03 0.00 22 6 -0.03 0.03 -0.03 -0.09 0.02 -0.04 -0.22 0.06 -0.08 23 6 0.01 -0.01 0.02 -0.00 0.05 -0.02 -0.04 0.07 -0.04 24 6 0.01 -0.01 0.00 0.06 0.02 -0.02 0.12 0.01 -0.02 25 6 -0.13 0.03 -0.05 -0.02 -0.02 -0.04 -0.00 -0.04 -0.09 26 6 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 -0.03 -0.01 -0.09 27 6 0.09 -0.02 0.04 0.03 -0.01 -0.01 0.07 -0.01 -0.05 28 6 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 0.04 29 6 0.08 -0.02 0.03 0.03 -0.04 -0.01 0.05 -0.08 -0.03 30 6 -0.03 0.00 -0.01 -0.02 -0.03 -0.02 -0.04 -0.06 -0.07 31 6 -0.14 0.03 -0.05 -0.05 0.05 0.00 -0.12 0.10 0.04 32 1 0.01 -0.02 0.02 -0.04 -0.01 0.01 -0.02 0.00 -0.03 33 1 -0.01 0.01 -0.01 0.06 -0.01 -0.06 0.03 -0.01 -0.05 34 1 -0.19 -0.00 0.49 0.20 0.00 0.21 0.09 -0.07 -0.38 35 1 0.03 -0.05 -0.13 -0.04 -0.39 0.31 0.03 0.28 -0.30 36 1 -0.18 0.17 -0.07 0.06 -0.17 0.04 -0.31 0.06 0.08 37 1 -0.05 0.02 0.00 -0.06 0.09 -0.02 -0.20 0.18 -0.06 38 1 0.04 -0.01 0.02 -0.02 -0.01 -0.01 -0.05 -0.01 -0.07 39 1 0.20 -0.04 0.08 0.06 -0.03 -0.01 0.10 -0.07 -0.08 40 1 0.19 -0.04 0.07 0.06 -0.04 -0.03 0.08 -0.08 -0.10 41 1 0.04 -0.01 0.01 -0.02 -0.02 -0.02 -0.06 -0.03 -0.06 42 1 0.25 -0.18 0.10 -0.06 -0.11 0.13 0.02 -0.01 0.04 43 1 -0.19 -0.27 -0.06 -0.23 -0.14 0.00 0.04 -0.01 0.01 34 35 36 A A A Frequencies -- 544.2044 567.8415 570.6626 Red. masses -- 8.5799 5.7179 4.3028 Frc consts -- 1.4971 1.0863 0.8256 IR Inten -- 5.9099 10.0548 23.0518 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.13 0.15 -0.01 -0.00 -0.02 -0.00 0.03 0.01 2 9 -0.02 -0.02 0.01 0.10 0.00 0.06 -0.08 -0.02 -0.07 3 9 0.01 -0.01 0.01 -0.07 0.06 0.02 0.07 -0.02 -0.04 4 8 -0.00 0.01 -0.00 0.04 0.02 -0.03 0.02 -0.03 0.02 5 1 -0.03 0.00 -0.01 0.02 0.09 -0.05 0.12 -0.10 0.06 6 7 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 7 7 -0.01 -0.00 0.01 0.02 0.00 -0.00 0.01 0.00 0.01 8 7 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 9 7 -0.08 -0.03 0.03 -0.00 0.01 0.01 -0.01 -0.03 0.02 10 7 -0.09 0.15 0.25 -0.08 -0.08 0.04 -0.06 -0.03 -0.00 11 6 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 12 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 13 6 0.01 0.01 -0.01 -0.05 -0.03 0.02 -0.04 -0.01 -0.01 14 6 0.01 0.00 -0.02 -0.05 0.04 0.01 -0.04 0.01 -0.04 15 6 0.01 -0.01 -0.04 -0.06 -0.07 0.06 -0.01 0.07 -0.05 16 6 -0.02 0.02 0.02 -0.04 0.01 0.01 0.02 -0.08 -0.06 17 6 0.01 0.01 -0.09 0.09 0.07 -0.15 -0.11 -0.09 0.26 18 6 0.01 -0.00 0.02 0.02 0.04 0.02 0.05 -0.04 -0.03 19 6 -0.00 0.05 0.04 0.02 -0.12 -0.04 0.04 0.16 0.01 20 6 -0.03 -0.01 -0.09 -0.02 -0.11 -0.04 0.05 0.12 0.09 21 6 0.09 -0.01 0.01 -0.05 0.03 0.05 0.00 -0.02 -0.03 22 6 0.10 0.01 0.06 0.05 -0.03 0.05 0.05 -0.02 0.02 23 6 -0.04 -0.15 0.05 0.04 -0.01 0.01 0.02 -0.05 0.02 24 6 -0.06 -0.11 -0.09 -0.03 0.02 -0.02 -0.05 -0.01 -0.01 25 6 0.07 -0.09 -0.21 -0.03 0.08 -0.06 -0.05 0.05 -0.04 26 6 0.12 0.00 -0.21 0.06 0.04 -0.03 0.05 0.02 0.00 27 6 0.06 0.06 -0.23 -0.07 -0.13 0.03 -0.04 -0.05 0.01 28 6 -0.04 0.06 0.05 -0.12 -0.08 0.01 -0.11 -0.02 -0.02 29 6 -0.00 -0.11 -0.14 -0.06 -0.15 0.02 -0.04 -0.06 0.01 30 6 0.07 -0.13 -0.15 0.06 0.04 -0.01 0.06 0.02 0.00 31 6 -0.03 -0.02 0.30 0.23 0.34 -0.06 0.17 0.11 0.00 32 1 0.01 -0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 33 1 -0.01 0.00 0.02 0.03 -0.01 -0.03 0.01 -0.00 0.00 34 1 -0.07 0.03 0.14 -0.22 0.05 0.11 0.28 -0.14 -0.31 35 1 0.00 -0.07 0.13 0.12 -0.04 0.36 -0.06 0.13 -0.55 36 1 0.11 0.00 -0.03 -0.11 0.09 0.03 0.03 -0.03 -0.05 37 1 0.01 -0.20 0.03 0.07 -0.02 0.03 0.04 -0.08 -0.00 38 1 0.12 -0.01 -0.11 0.25 0.03 -0.09 0.23 -0.00 0.00 39 1 0.08 -0.09 -0.34 0.06 -0.26 -0.00 0.10 -0.12 0.03 40 1 0.08 -0.09 -0.32 0.00 -0.19 0.16 0.06 -0.09 0.10 41 1 0.09 -0.09 -0.10 0.18 0.11 0.12 0.20 0.03 0.09 42 1 0.00 0.01 -0.02 0.10 -0.10 0.08 -0.03 -0.02 0.01 43 1 0.01 0.01 -0.00 -0.17 -0.15 -0.01 -0.07 -0.02 -0.00 37 38 39 A A A Frequencies -- 574.9610 582.9504 618.0338 Red. masses -- 4.6573 3.5709 6.2741 Frc consts -- 0.9071 0.7150 1.4120 IR Inten -- 2.9929 16.6672 33.8399 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.03 0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.04 2 9 -0.07 0.00 -0.02 0.03 -0.02 0.00 -0.12 -0.11 -0.03 3 9 0.04 -0.06 0.01 -0.02 0.05 -0.02 -0.11 0.06 -0.02 4 8 -0.07 -0.01 0.01 0.07 0.02 0.00 -0.07 -0.00 -0.03 5 1 -0.11 -0.02 -0.00 0.14 -0.01 0.02 -0.17 0.15 -0.09 6 7 0.01 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.03 7 7 -0.02 -0.00 -0.01 0.03 0.00 0.01 -0.03 0.01 -0.03 8 7 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.01 0.01 9 7 -0.03 -0.05 0.03 -0.08 0.03 -0.03 0.01 0.06 0.01 10 7 0.04 -0.07 0.05 0.05 -0.01 0.03 -0.00 0.01 0.02 11 6 0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.04 12 6 -0.02 0.00 0.01 0.02 -0.00 -0.00 -0.03 0.00 -0.02 13 6 0.10 0.04 -0.01 -0.12 -0.04 -0.01 0.17 0.01 0.07 14 6 0.10 -0.07 0.04 -0.11 0.09 -0.06 0.12 -0.09 0.17 15 6 0.08 0.03 -0.05 -0.08 -0.01 0.02 -0.06 -0.07 0.04 16 6 0.03 0.04 0.04 -0.03 -0.06 -0.06 -0.11 -0.05 -0.03 17 6 -0.03 -0.02 -0.03 -0.01 -0.00 0.07 -0.06 -0.00 -0.08 18 6 -0.05 -0.02 0.00 0.07 0.01 -0.00 0.25 -0.00 0.12 19 6 -0.05 0.07 0.05 0.07 0.02 -0.03 0.19 0.25 -0.16 20 6 -0.02 0.04 -0.07 0.02 -0.02 0.04 -0.02 0.03 0.12 21 6 0.06 -0.03 -0.01 0.02 -0.00 0.03 -0.11 -0.07 0.05 22 6 -0.09 0.04 -0.04 0.16 -0.07 0.08 0.02 -0.06 0.08 23 6 -0.07 -0.04 -0.01 0.00 -0.01 0.00 0.04 0.06 -0.02 24 6 0.03 -0.07 0.04 -0.03 0.01 -0.02 -0.01 0.06 -0.02 25 6 0.13 0.05 0.01 0.14 -0.03 0.04 0.01 -0.02 -0.00 26 6 -0.02 0.08 -0.05 -0.02 0.01 -0.02 0.01 -0.03 -0.02 27 6 -0.01 -0.10 0.04 -0.00 -0.01 -0.01 0.01 0.01 -0.03 28 6 0.12 -0.11 0.09 0.16 -0.04 0.07 0.01 0.01 0.00 29 6 -0.01 -0.11 0.03 0.00 -0.01 -0.00 -0.00 0.01 -0.01 30 6 -0.03 0.07 -0.05 -0.04 0.01 -0.02 -0.00 -0.03 0.01 31 6 -0.11 0.26 -0.13 -0.15 0.05 -0.06 -0.01 0.01 0.01 32 1 0.02 0.00 -0.01 -0.03 -0.00 0.02 0.02 -0.01 -0.04 33 1 -0.05 0.01 0.02 0.05 -0.01 -0.01 -0.08 0.03 -0.04 34 1 0.04 0.05 0.14 0.02 -0.08 -0.21 -0.25 -0.01 0.20 35 1 -0.10 -0.07 -0.02 0.09 0.08 -0.09 0.30 0.04 0.16 36 1 0.11 -0.08 0.02 0.01 0.05 -0.03 -0.24 0.02 0.07 37 1 -0.11 -0.07 -0.09 0.16 -0.08 0.07 0.12 0.05 0.06 38 1 -0.23 0.13 -0.24 -0.32 0.06 -0.13 -0.03 -0.03 -0.01 39 1 -0.22 -0.14 -0.11 -0.29 0.04 -0.12 -0.02 0.02 -0.04 40 1 -0.25 -0.07 0.04 -0.26 0.04 -0.10 -0.02 0.01 -0.05 41 1 -0.27 0.21 -0.07 -0.31 0.08 -0.12 -0.03 -0.03 -0.01 42 1 -0.11 0.14 -0.11 0.10 -0.15 0.11 0.00 0.10 -0.04 43 1 0.31 0.22 0.01 -0.35 -0.24 -0.02 0.37 0.16 0.04 40 41 42 A A A Frequencies -- 627.6946 654.9613 662.2175 Red. masses -- 6.8795 4.7668 4.1394 Frc consts -- 1.5970 1.2048 1.0695 IR Inten -- 28.8436 10.8483 12.4238 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.15 0.07 0.03 0.02 0.03 0.00 -0.03 -0.01 2 9 0.06 0.00 0.01 -0.07 -0.05 -0.01 -0.01 -0.01 0.00 3 9 -0.06 0.00 -0.02 -0.11 0.03 0.02 -0.01 0.01 0.01 4 8 -0.01 0.03 0.07 0.03 0.06 0.03 0.04 -0.01 0.01 5 1 -0.32 -0.12 0.06 -0.06 -0.01 0.03 -0.15 0.07 -0.05 6 7 0.04 -0.01 0.07 -0.05 0.03 0.04 0.12 -0.07 -0.02 7 7 -0.11 0.03 0.04 0.07 -0.04 0.04 -0.17 0.11 -0.03 8 7 0.07 -0.05 -0.01 -0.09 0.04 -0.02 0.26 -0.13 0.04 9 7 -0.02 -0.13 -0.08 -0.02 -0.03 -0.04 -0.01 0.03 0.02 10 7 0.01 -0.02 -0.05 0.00 0.00 -0.01 -0.00 0.01 0.01 11 6 0.03 -0.01 0.06 -0.02 0.01 0.04 0.02 -0.01 -0.02 12 6 -0.08 0.05 0.05 0.08 -0.03 0.03 -0.20 0.10 -0.04 13 6 0.12 0.01 -0.12 -0.06 0.00 -0.09 -0.03 -0.01 0.06 14 6 0.06 0.05 -0.23 -0.03 0.07 -0.08 -0.07 0.04 -0.04 15 6 -0.04 -0.04 -0.04 0.01 -0.02 0.07 -0.01 0.01 0.05 16 6 -0.05 -0.00 0.05 -0.03 -0.01 -0.06 0.00 -0.01 -0.03 17 6 0.03 0.02 -0.02 -0.03 0.01 -0.04 -0.01 -0.01 0.01 18 6 0.03 -0.01 0.03 0.13 0.02 0.03 0.03 0.01 -0.01 19 6 0.02 -0.13 -0.14 0.11 0.06 -0.05 0.02 0.02 0.02 20 6 0.06 0.07 0.30 -0.02 -0.09 -0.01 -0.01 -0.04 -0.06 21 6 -0.08 -0.05 -0.23 0.22 -0.09 0.07 0.09 -0.01 0.06 22 6 0.04 -0.08 -0.12 -0.19 0.07 -0.13 -0.06 0.05 -0.00 23 6 -0.05 -0.09 0.02 -0.04 -0.00 -0.00 -0.01 0.01 -0.00 24 6 -0.03 -0.07 -0.01 0.14 -0.07 0.06 0.05 -0.02 0.03 25 6 0.00 0.02 0.02 -0.02 0.02 -0.01 -0.00 0.01 -0.00 26 6 -0.01 0.05 0.06 -0.05 0.07 0.03 -0.01 0.02 -0.00 27 6 -0.03 0.00 0.07 0.00 -0.01 0.07 0.01 -0.01 0.01 28 6 -0.00 -0.01 0.00 -0.05 -0.01 -0.01 -0.02 -0.00 -0.00 29 6 -0.01 0.00 0.02 0.03 -0.04 -0.02 0.01 -0.02 -0.01 30 6 0.00 0.03 0.00 -0.00 0.03 -0.06 0.00 0.01 -0.03 31 6 0.00 -0.04 -0.03 -0.00 -0.05 0.01 -0.00 -0.01 0.01 32 1 0.08 -0.02 0.04 -0.02 0.02 0.03 0.00 -0.02 -0.00 33 1 -0.24 0.12 0.09 0.23 -0.11 0.07 -0.62 0.33 -0.10 34 1 -0.18 0.04 0.24 -0.01 -0.02 -0.18 0.06 -0.03 -0.16 35 1 0.11 0.02 0.15 0.20 0.07 0.10 0.03 0.02 -0.01 36 1 -0.20 0.02 -0.22 0.31 -0.19 0.14 0.18 -0.08 0.06 37 1 0.01 -0.20 -0.07 -0.37 0.13 -0.17 -0.14 0.09 -0.04 38 1 -0.02 0.05 0.04 0.08 0.05 0.05 0.03 0.01 0.00 39 1 -0.04 0.02 0.08 0.14 -0.05 0.12 0.06 -0.03 0.02 40 1 -0.03 0.00 0.06 0.14 -0.07 0.05 0.05 -0.03 0.01 41 1 0.00 0.04 0.01 0.08 0.02 -0.02 0.03 0.01 -0.02 42 1 0.12 0.02 -0.15 0.10 -0.08 -0.03 0.00 -0.02 0.06 43 1 0.07 0.01 -0.05 -0.19 -0.14 -0.14 -0.17 -0.02 0.24 43 44 45 A A A Frequencies -- 665.8395 692.9678 696.1824 Red. masses -- 7.1523 2.9933 5.5233 Frc consts -- 1.8683 0.8469 1.5772 IR Inten -- 0.3848 6.1596 16.2092 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.02 -0.02 -0.05 -0.01 0.05 0.14 0.04 2 9 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.02 0.00 0.01 -0.02 -0.01 -0.00 0.03 0.02 0.00 4 8 0.02 0.02 0.02 -0.04 -0.00 -0.02 0.01 0.06 0.02 5 1 -0.10 -0.00 0.01 0.48 -0.21 0.15 0.10 0.06 0.04 6 7 0.00 -0.00 0.02 0.18 -0.09 0.04 0.14 -0.08 -0.03 7 7 -0.01 0.00 0.01 0.13 -0.07 0.03 0.12 -0.06 -0.03 8 7 0.01 -0.01 -0.01 -0.04 0.02 -0.02 -0.02 0.02 0.02 9 7 -0.00 -0.06 0.01 -0.03 0.04 0.03 0.11 -0.14 -0.10 10 7 -0.01 -0.05 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.00 -0.00 0.02 -0.18 0.10 0.01 -0.14 0.08 -0.05 12 6 -0.00 0.01 0.01 -0.08 0.05 0.02 -0.07 0.02 -0.03 13 6 -0.02 0.00 -0.04 0.01 -0.01 -0.07 -0.03 0.01 0.10 14 6 -0.02 0.04 -0.06 0.02 -0.02 -0.02 -0.01 0.02 0.10 15 6 0.01 -0.00 0.01 0.01 -0.02 -0.03 -0.03 0.03 0.07 16 6 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 17 6 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 18 6 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 19 6 0.02 0.00 -0.01 0.01 -0.02 -0.03 -0.01 0.04 0.05 20 6 -0.00 -0.02 -0.01 0.01 0.01 0.07 -0.03 -0.05 -0.15 21 6 0.07 -0.06 0.02 0.03 0.08 -0.03 -0.06 -0.16 0.07 22 6 -0.08 -0.00 -0.05 0.03 0.08 0.03 -0.09 -0.20 -0.12 23 6 -0.01 -0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 0.00 24 6 0.01 -0.03 0.01 0.03 -0.03 0.04 -0.09 0.08 -0.11 25 6 -0.02 -0.08 0.03 0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 0.01 -0.27 -0.19 -0.01 -0.00 -0.02 0.02 0.01 0.07 27 6 0.12 0.03 -0.28 0.01 -0.01 -0.02 -0.04 0.02 0.05 28 6 0.02 0.07 -0.02 -0.01 0.00 -0.00 0.03 -0.00 0.02 29 6 -0.03 0.25 0.21 0.01 0.00 0.00 -0.02 -0.00 -0.00 30 6 -0.14 -0.06 0.32 -0.01 0.01 -0.00 0.02 -0.02 0.02 31 6 0.08 0.22 -0.08 0.00 0.01 0.00 -0.00 -0.03 -0.02 32 1 0.01 -0.00 0.01 -0.53 0.30 -0.02 -0.43 0.23 -0.06 33 1 -0.02 0.01 0.02 -0.27 0.15 0.03 -0.21 0.10 -0.08 34 1 0.01 -0.00 -0.04 -0.01 0.01 0.04 0.04 -0.02 -0.07 35 1 0.04 0.01 0.02 0.03 0.02 0.02 -0.04 -0.03 -0.02 36 1 0.09 -0.10 0.06 0.03 0.12 -0.11 -0.13 -0.23 0.29 37 1 -0.11 -0.05 -0.11 -0.09 0.04 -0.02 0.27 -0.13 0.05 38 1 -0.01 -0.28 -0.11 0.02 -0.01 -0.02 -0.07 0.02 0.07 39 1 0.13 0.08 -0.23 0.04 -0.02 -0.01 -0.13 0.06 0.04 40 1 0.01 0.25 0.16 0.03 -0.00 0.02 -0.10 0.02 -0.04 41 1 -0.13 -0.10 0.29 0.01 0.01 0.01 -0.02 -0.02 0.00 42 1 0.05 -0.03 -0.01 -0.01 -0.00 -0.08 0.03 -0.02 0.13 43 1 -0.09 -0.05 -0.02 0.07 0.02 -0.11 -0.07 -0.05 0.05 46 47 48 A A A Frequencies -- 705.5495 716.0362 726.9769 Red. masses -- 5.2726 2.3171 1.9563 Frc consts -- 1.5464 0.6999 0.6091 IR Inten -- 12.2908 125.3103 65.0800 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.06 -0.01 -0.01 0.02 0.04 0.01 0.00 -0.02 2 9 0.04 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 3 9 0.07 0.00 -0.02 -0.04 0.01 0.02 0.00 -0.01 -0.01 4 8 -0.00 0.03 0.01 -0.06 -0.02 -0.04 -0.03 0.07 0.01 5 1 0.02 0.06 -0.00 0.79 -0.27 0.20 0.82 -0.30 0.29 6 7 0.01 -0.00 -0.04 -0.03 0.02 -0.01 -0.02 0.02 -0.01 7 7 0.02 -0.01 -0.03 -0.05 0.04 -0.02 -0.05 0.03 -0.02 8 7 -0.01 0.01 0.02 0.02 -0.01 0.01 0.02 -0.01 0.01 9 7 -0.21 0.05 -0.13 -0.02 -0.06 -0.08 0.02 0.02 0.03 10 7 -0.01 -0.00 -0.01 0.01 -0.01 -0.03 -0.00 0.01 0.01 11 6 -0.01 0.01 -0.04 0.04 -0.02 -0.02 0.03 -0.02 -0.02 12 6 -0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 13 6 -0.00 0.01 0.09 0.01 -0.02 0.03 -0.01 0.00 0.03 14 6 -0.01 0.00 0.07 0.03 -0.04 0.04 -0.02 0.04 -0.00 15 6 -0.03 -0.02 -0.06 -0.01 0.04 0.12 0.03 -0.04 -0.14 16 6 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.01 0.03 17 6 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.02 18 6 -0.06 -0.01 0.01 0.05 0.01 -0.02 -0.02 -0.01 0.02 19 6 -0.05 0.02 0.01 0.04 -0.00 0.02 -0.02 -0.01 -0.03 20 6 -0.00 0.04 -0.01 -0.01 -0.05 -0.05 0.00 0.02 0.06 21 6 -0.07 -0.11 0.04 -0.01 0.16 -0.04 0.04 -0.13 0.06 22 6 0.14 -0.18 0.07 0.07 -0.01 -0.07 -0.06 -0.01 0.02 23 6 -0.06 0.04 -0.03 -0.02 -0.03 -0.00 0.03 0.01 0.01 24 6 0.29 -0.10 0.12 0.03 -0.03 -0.02 -0.02 0.03 0.00 25 6 0.06 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.01 0.00 26 6 -0.11 0.02 -0.04 -0.01 0.02 0.01 0.01 -0.01 0.00 27 6 0.08 -0.02 0.03 0.01 0.01 0.02 -0.01 -0.00 -0.01 28 6 -0.12 0.03 -0.05 -0.02 0.01 0.00 0.02 -0.01 0.00 29 6 0.07 -0.00 0.04 0.00 0.01 0.03 -0.01 -0.00 -0.02 30 6 -0.10 0.02 -0.03 -0.03 -0.00 0.03 0.02 -0.00 -0.01 31 6 0.02 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.01 32 1 -0.04 0.01 -0.03 0.13 -0.07 -0.01 0.12 -0.06 -0.02 33 1 0.00 -0.01 -0.05 0.02 -0.02 -0.01 0.01 -0.01 -0.01 34 1 -0.09 0.01 0.14 0.13 -0.03 -0.20 -0.08 0.03 0.14 35 1 -0.12 -0.05 -0.06 0.09 0.03 0.05 -0.04 -0.01 -0.01 36 1 -0.19 -0.02 0.03 0.04 0.11 -0.01 -0.05 -0.06 0.06 37 1 -0.40 0.18 -0.21 -0.01 -0.06 -0.03 -0.03 0.04 -0.01 38 1 0.05 -0.01 0.01 -0.02 0.01 0.04 0.02 -0.01 -0.01 39 1 0.36 -0.07 0.13 0.04 0.01 0.04 -0.04 0.00 -0.02 40 1 0.34 -0.06 0.15 0.03 0.00 0.05 -0.04 0.01 -0.03 41 1 0.00 0.00 0.01 -0.02 0.01 0.04 0.02 -0.01 -0.02 42 1 0.00 0.00 0.09 -0.09 0.02 0.00 0.02 -0.02 0.04 43 1 -0.00 -0.01 0.07 0.12 0.07 0.04 -0.07 -0.03 0.06 49 50 51 A A A Frequencies -- 749.0953 750.9211 787.8763 Red. masses -- 3.2795 2.9420 6.6692 Frc consts -- 1.0843 0.9774 2.4392 IR Inten -- 34.4158 9.3971 13.4518 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 2 9 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.09 0.00 0.03 3 9 -0.05 -0.02 0.01 -0.05 -0.02 0.01 0.15 0.03 -0.06 4 8 0.02 -0.02 -0.02 0.02 -0.00 -0.01 -0.01 0.01 -0.01 5 1 -0.22 0.21 -0.14 -0.11 0.12 -0.08 0.06 0.03 -0.00 6 7 0.01 -0.01 -0.06 0.00 -0.00 -0.04 -0.00 0.00 0.00 7 7 0.04 -0.00 -0.04 0.02 0.00 -0.03 -0.00 0.00 0.00 8 7 -0.02 0.02 0.05 -0.00 0.01 0.03 -0.00 -0.00 -0.00 9 7 -0.02 -0.03 -0.07 0.05 -0.03 0.01 0.05 0.08 0.03 10 7 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.04 -0.06 -0.13 11 6 -0.01 0.01 -0.05 -0.00 0.00 -0.03 0.00 -0.00 0.00 12 6 -0.01 -0.02 -0.04 -0.00 -0.01 -0.02 0.00 -0.00 0.00 13 6 -0.08 -0.01 0.16 -0.07 -0.00 0.10 0.04 0.00 -0.01 14 6 -0.02 -0.02 0.08 -0.03 -0.00 0.04 0.02 -0.02 0.05 15 6 0.07 -0.03 -0.13 0.08 -0.03 -0.13 -0.15 -0.06 0.05 16 6 0.03 0.04 0.01 0.04 0.05 0.01 -0.18 -0.20 -0.05 17 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.03 0.03 -0.04 18 6 0.01 -0.01 0.02 0.02 -0.01 0.01 -0.09 0.05 0.04 19 6 0.01 -0.03 -0.04 0.01 -0.03 -0.04 -0.07 0.07 -0.03 20 6 0.02 0.02 0.10 0.01 0.01 0.09 -0.01 0.08 0.05 21 6 0.07 0.10 0.02 0.08 0.05 0.03 0.10 -0.03 0.05 22 6 0.06 0.03 -0.06 -0.00 0.05 -0.04 -0.05 0.12 -0.00 23 6 0.05 -0.06 0.02 -0.07 0.00 -0.04 0.01 -0.09 -0.05 24 6 0.04 -0.04 -0.02 -0.05 0.00 -0.05 0.00 -0.05 -0.12 25 6 -0.11 0.01 -0.06 0.14 -0.03 0.03 0.06 -0.07 -0.13 26 6 0.05 0.02 0.03 -0.05 0.03 -0.01 0.04 0.22 0.01 27 6 -0.07 0.04 -0.01 0.08 -0.00 0.03 0.05 0.17 0.01 28 6 0.12 -0.02 0.06 -0.15 0.03 -0.05 -0.05 0.04 0.08 29 6 -0.07 0.01 0.00 0.07 -0.02 0.05 -0.05 -0.12 0.11 30 6 0.05 -0.03 0.06 -0.08 0.01 -0.01 -0.08 -0.14 0.13 31 6 -0.03 -0.00 -0.04 0.05 -0.01 0.00 0.04 -0.05 -0.10 32 1 -0.05 0.00 -0.03 -0.02 -0.00 -0.02 0.01 -0.00 -0.00 33 1 0.02 -0.02 -0.10 0.01 -0.01 -0.06 -0.01 0.00 0.01 34 1 -0.02 0.06 0.15 0.01 0.06 0.14 -0.41 -0.16 -0.11 35 1 0.02 0.02 -0.01 0.03 0.02 -0.01 -0.20 -0.00 -0.09 36 1 0.05 0.15 -0.04 0.06 0.08 -0.00 0.10 0.01 -0.03 37 1 -0.52 0.19 -0.25 0.58 -0.30 0.25 -0.10 -0.00 -0.03 38 1 0.21 -0.02 0.13 -0.29 0.07 -0.07 -0.12 0.22 0.19 39 1 -0.13 0.05 -0.03 0.14 -0.02 0.05 0.03 0.07 -0.08 40 1 -0.17 0.03 -0.04 0.17 -0.04 0.08 -0.03 -0.11 -0.01 41 1 0.16 -0.03 0.12 -0.23 0.06 -0.05 -0.18 0.09 0.27 42 1 -0.12 0.00 0.20 -0.08 -0.01 0.13 0.04 0.01 -0.03 43 1 -0.09 -0.00 0.17 -0.11 -0.02 0.12 0.07 0.01 -0.02 52 53 54 A A A Frequencies -- 795.4462 802.3119 819.6069 Red. masses -- 2.3690 3.6723 4.1645 Frc consts -- 0.8832 1.3927 1.6483 IR Inten -- 49.4552 5.2980 10.5558 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.03 -0.00 2 9 -0.02 0.00 -0.01 0.05 -0.00 0.02 0.02 0.00 0.01 3 9 -0.03 -0.01 0.02 0.09 0.02 -0.04 -0.03 0.00 0.01 4 8 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.03 0.06 5 1 0.01 -0.03 0.02 0.02 0.06 -0.04 -0.05 -0.24 0.13 6 7 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.00 -0.08 7 7 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.03 -0.05 -0.07 8 7 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.10 0.06 0.09 9 7 -0.02 0.05 0.01 -0.01 -0.08 -0.04 0.00 0.06 0.05 10 7 0.02 -0.02 -0.03 -0.01 0.03 0.07 -0.00 0.00 0.01 11 6 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 0.02 -0.09 12 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.05 -0.07 -0.02 13 6 -0.00 0.00 -0.02 0.00 -0.01 0.05 0.16 0.07 0.28 14 6 -0.01 0.01 -0.02 0.02 -0.02 0.04 -0.02 0.04 -0.18 15 6 0.04 0.01 -0.01 -0.08 -0.04 0.02 -0.04 0.06 0.06 16 6 0.05 0.05 0.01 -0.13 -0.14 -0.03 -0.03 -0.03 0.01 17 6 -0.01 -0.01 0.01 0.02 0.02 -0.04 0.00 -0.02 0.02 18 6 0.02 -0.01 -0.01 -0.06 0.04 0.03 0.03 0.03 -0.07 19 6 0.02 -0.01 0.01 -0.04 0.04 -0.03 0.01 -0.03 0.03 20 6 -0.00 -0.02 -0.02 -0.00 0.05 0.06 0.01 -0.00 -0.03 21 6 -0.04 -0.04 -0.00 0.14 0.07 0.02 -0.00 -0.10 -0.16 22 6 0.01 -0.01 0.04 -0.01 0.04 -0.09 0.02 0.08 0.03 23 6 -0.13 0.05 -0.08 -0.10 0.06 -0.02 -0.01 -0.04 -0.00 24 6 0.13 -0.06 0.03 0.05 -0.02 0.07 -0.02 -0.03 0.01 25 6 -0.09 0.00 -0.08 -0.08 0.04 0.05 0.00 0.00 0.01 26 6 0.04 0.07 0.00 -0.01 -0.13 0.01 0.00 -0.01 -0.00 27 6 -0.03 0.06 -0.03 -0.05 -0.09 -0.00 0.00 -0.01 -0.00 28 6 0.08 -0.01 0.06 0.07 -0.03 -0.03 -0.00 -0.00 -0.01 29 6 -0.07 -0.03 0.01 0.00 0.09 -0.06 0.01 0.01 -0.00 30 6 -0.01 -0.05 0.05 0.05 0.09 -0.06 0.01 0.02 -0.01 31 6 -0.02 -0.00 -0.04 -0.03 0.03 0.04 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 0.03 -0.09 33 1 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.12 -0.14 -0.08 34 1 0.11 0.04 0.04 -0.29 -0.12 -0.11 0.08 -0.07 -0.19 35 1 0.04 -0.00 0.02 -0.12 0.02 -0.06 0.15 -0.02 0.26 36 1 -0.03 -0.06 0.02 0.15 0.08 -0.01 0.32 -0.31 -0.24 37 1 0.69 -0.30 0.33 0.57 -0.28 0.24 -0.02 -0.04 -0.00 38 1 0.23 0.02 0.15 0.17 -0.14 -0.05 -0.02 -0.00 -0.03 39 1 0.03 0.01 -0.04 -0.02 -0.04 0.07 -0.01 -0.01 -0.01 40 1 0.03 -0.04 0.01 0.05 0.07 0.05 -0.01 0.01 0.01 41 1 0.23 -0.04 0.19 0.24 -0.07 -0.08 -0.01 0.02 -0.02 42 1 0.02 -0.01 -0.01 -0.05 0.01 0.05 0.14 0.08 0.30 43 1 -0.02 -0.01 -0.02 0.04 0.02 0.05 0.09 0.01 0.29 55 56 57 A A A Frequencies -- 863.4625 868.0997 882.4240 Red. masses -- 1.4328 1.9345 1.4475 Frc consts -- 0.6294 0.8589 0.6641 IR Inten -- 11.9607 67.6833 12.2775 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 5 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 6 7 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.02 0.01 7 7 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 8 7 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.03 -0.02 0.00 9 7 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 10 7 0.01 -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 0.01 -0.02 0.01 0.00 12 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.16 0.08 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 14 6 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 15 6 0.01 -0.00 -0.00 0.05 -0.04 -0.04 0.00 -0.00 -0.00 16 6 -0.00 -0.01 0.00 -0.01 -0.08 0.02 -0.00 0.01 0.01 17 6 0.00 -0.00 0.00 0.00 -0.04 0.05 0.00 0.00 -0.01 18 6 -0.00 0.01 -0.02 -0.00 0.10 -0.17 -0.00 -0.01 0.02 19 6 -0.00 0.00 0.00 -0.02 0.03 0.03 0.00 -0.00 -0.01 20 6 0.00 0.01 0.00 0.00 0.08 0.03 0.00 -0.00 -0.00 21 6 0.00 0.01 0.00 0.00 0.03 0.05 0.00 0.01 0.01 22 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 23 6 -0.00 -0.00 0.04 -0.01 0.03 0.04 -0.01 0.01 0.03 24 6 -0.05 0.02 -0.01 0.00 0.02 0.02 -0.00 0.01 0.01 25 6 0.07 -0.02 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 26 6 -0.11 0.03 -0.04 0.02 0.01 0.00 0.00 0.01 -0.00 27 6 -0.08 0.03 -0.04 0.02 0.01 -0.01 0.01 0.01 -0.01 28 6 0.04 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 30 6 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 31 6 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.14 -0.07 0.01 33 1 0.01 -0.01 0.00 0.05 -0.02 0.01 0.85 -0.44 0.05 34 1 0.00 -0.01 -0.02 0.03 -0.10 -0.08 0.01 0.00 -0.04 35 1 0.02 -0.01 0.08 0.27 -0.15 0.86 -0.04 0.02 -0.10 36 1 0.00 0.00 0.01 -0.02 0.02 0.12 -0.01 0.02 0.01 37 1 0.01 0.01 0.08 -0.01 0.05 0.07 -0.01 0.02 0.05 38 1 0.63 -0.11 0.24 -0.10 0.03 -0.02 -0.01 0.01 0.00 39 1 0.59 -0.12 0.22 -0.08 0.02 -0.06 -0.01 0.00 -0.02 40 1 -0.17 0.03 -0.08 0.07 -0.04 0.00 0.04 -0.02 0.00 41 1 -0.18 0.03 -0.06 0.05 -0.03 0.03 0.03 -0.02 0.02 42 1 -0.00 0.00 0.00 -0.01 0.00 -0.03 -0.00 0.00 -0.02 43 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 885.1964 888.8928 897.4382 Red. masses -- 2.4977 1.8765 1.6472 Frc consts -- 1.1531 0.8736 0.7816 IR Inten -- 6.6486 31.1745 40.9534 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.01 -0.07 -0.02 -0.01 0.04 0.01 0.00 -0.03 2 9 0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.01 -0.02 -0.00 0.00 0.02 0.00 0.00 0.01 0.00 5 1 -0.04 -0.04 -0.00 0.03 0.02 0.01 0.07 -0.04 0.03 6 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 8 7 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 9 7 -0.01 -0.06 -0.00 0.02 0.03 0.01 -0.00 -0.02 -0.01 10 7 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 11 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.03 -0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 13 6 0.03 0.01 0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 14 6 -0.01 0.01 -0.04 0.00 -0.01 0.02 0.01 -0.01 -0.01 15 6 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.07 16 6 -0.02 0.01 0.04 0.02 -0.00 -0.04 0.05 -0.01 -0.16 17 6 0.01 0.01 -0.04 -0.01 -0.00 0.03 -0.03 0.00 0.08 18 6 -0.00 -0.02 0.05 0.00 0.00 -0.03 0.00 -0.01 -0.02 19 6 0.01 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.02 20 6 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 21 6 0.02 0.04 -0.01 -0.01 -0.03 -0.00 0.02 0.01 -0.02 22 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 -0.01 23 6 -0.06 0.04 0.20 0.05 -0.04 -0.10 -0.04 0.01 0.08 24 6 -0.06 0.05 0.06 -0.04 -0.00 -0.07 -0.00 0.00 0.02 25 6 0.05 -0.00 0.03 0.10 -0.03 0.03 -0.01 0.01 0.00 26 6 0.01 0.04 -0.02 -0.03 -0.01 -0.00 0.01 0.01 -0.00 27 6 0.04 0.05 -0.05 -0.03 -0.02 0.03 0.01 0.01 -0.01 28 6 0.04 -0.00 0.03 0.07 -0.02 0.02 -0.01 0.00 0.00 29 6 -0.09 -0.06 -0.04 -0.09 0.06 -0.03 0.00 -0.02 0.00 30 6 -0.08 -0.05 -0.01 -0.07 0.05 -0.04 0.00 -0.02 0.01 31 6 -0.02 -0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.00 0.00 32 1 -0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 33 1 -0.22 0.10 -0.02 0.06 -0.03 0.00 0.01 -0.01 -0.01 34 1 0.07 -0.02 -0.22 -0.07 0.03 0.21 -0.37 0.13 0.86 35 1 -0.09 0.06 -0.27 0.04 -0.03 0.11 0.02 -0.02 0.04 36 1 0.02 0.04 -0.00 -0.01 -0.02 -0.01 0.07 -0.02 -0.04 37 1 -0.12 0.15 0.32 -0.03 -0.05 -0.21 -0.03 0.03 0.14 38 1 -0.04 0.05 0.02 0.09 -0.04 0.02 -0.02 0.01 0.00 39 1 -0.01 0.01 -0.11 0.09 -0.02 0.09 -0.02 0.01 -0.04 40 1 0.51 -0.18 0.12 0.62 -0.09 0.29 -0.05 -0.01 -0.04 41 1 0.39 -0.15 0.18 0.51 -0.08 0.17 -0.04 -0.01 -0.01 42 1 0.03 0.01 0.04 -0.02 -0.01 -0.02 -0.05 0.00 0.02 43 1 0.01 -0.00 0.03 -0.00 0.00 -0.01 0.00 0.01 0.02 61 62 63 A A A Frequencies -- 923.8053 926.8864 944.2450 Red. masses -- 4.0018 1.4008 4.9409 Frc consts -- 2.0122 0.7091 2.5955 IR Inten -- 24.0900 4.4440 19.7183 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.04 0.00 -0.00 -0.00 0.02 0.02 -0.03 2 9 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.07 -0.01 -0.02 3 9 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 4 8 0.07 0.20 0.03 0.00 0.01 0.00 -0.04 -0.09 -0.01 5 1 0.01 0.24 0.01 -0.01 0.01 -0.00 -0.01 -0.13 0.01 6 7 -0.01 -0.01 0.02 0.03 -0.02 0.00 0.00 0.01 -0.00 7 7 0.02 0.05 0.00 0.03 -0.01 0.00 -0.02 -0.03 -0.00 8 7 0.02 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 9 7 0.05 0.10 -0.02 0.00 0.01 -0.00 0.11 0.20 -0.06 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 11 6 0.01 -0.02 0.01 -0.16 0.09 -0.01 0.01 0.00 -0.00 12 6 0.01 0.05 -0.01 0.03 -0.01 0.00 -0.01 -0.02 0.01 13 6 -0.16 -0.15 -0.03 -0.01 -0.00 -0.00 0.02 0.10 0.00 14 6 0.09 -0.11 0.13 0.01 -0.01 0.01 -0.02 0.06 -0.07 15 6 -0.05 0.05 -0.02 0.00 -0.00 0.00 0.11 -0.11 0.06 16 6 -0.02 -0.01 0.04 0.00 -0.00 0.00 0.08 -0.06 0.02 17 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.05 -0.03 -0.03 18 6 0.02 -0.00 -0.04 -0.00 0.00 -0.00 -0.06 0.12 0.06 19 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.04 -0.03 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 21 6 -0.02 -0.09 -0.15 -0.00 -0.00 -0.01 -0.05 0.02 0.08 22 6 0.02 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 23 6 -0.12 -0.11 0.14 -0.01 -0.01 0.01 -0.16 -0.20 0.15 24 6 0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.05 -0.07 -0.16 25 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.02 -0.03 -0.08 26 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.02 -0.06 0.02 27 6 -0.00 -0.03 0.02 -0.00 -0.00 0.00 -0.04 -0.08 0.09 28 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 29 6 0.01 0.03 0.00 0.00 0.00 0.00 0.02 0.12 0.02 30 6 0.01 0.02 -0.01 0.00 0.00 -0.00 0.02 0.06 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 32 1 -0.11 0.01 0.03 0.85 -0.46 0.05 -0.02 0.04 -0.02 33 1 0.08 0.02 -0.06 -0.15 0.08 -0.01 -0.01 -0.02 0.03 34 1 0.10 -0.05 -0.26 0.01 -0.00 -0.01 0.06 -0.05 0.16 35 1 0.09 -0.05 0.20 0.00 -0.00 0.01 -0.11 0.18 -0.13 36 1 0.15 -0.19 -0.24 0.01 -0.01 -0.01 -0.29 0.16 0.19 37 1 -0.13 -0.02 0.29 -0.01 -0.00 0.02 -0.18 -0.05 0.39 38 1 -0.03 -0.02 0.02 -0.00 -0.00 0.00 -0.04 -0.07 0.06 39 1 -0.05 0.00 0.02 -0.00 0.00 0.00 -0.12 0.00 0.12 40 1 -0.01 0.03 0.03 -0.00 0.00 0.00 -0.03 0.12 0.10 41 1 0.00 0.02 -0.01 0.00 0.00 -0.00 0.02 0.07 -0.01 42 1 -0.53 -0.01 -0.06 -0.01 -0.00 0.00 0.28 -0.02 0.09 43 1 0.11 0.12 0.03 -0.00 -0.00 -0.00 -0.20 -0.11 -0.04 64 65 66 A A A Frequencies -- 947.7843 985.1027 990.5062 Red. masses -- 5.4257 6.2964 1.3430 Frc consts -- 2.8716 3.6000 0.7763 IR Inten -- 10.1697 14.2685 0.1240 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.13 -0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.03 0.12 0.02 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 5 1 -0.03 -0.07 0.06 -0.05 0.04 -0.02 0.00 0.00 -0.00 6 7 -0.00 -0.01 -0.00 -0.14 -0.21 0.38 0.00 0.00 -0.00 7 7 0.01 0.02 -0.01 0.04 0.04 -0.21 -0.00 -0.00 0.00 8 7 -0.01 0.01 0.02 0.07 0.12 -0.03 0.00 -0.00 -0.00 9 7 -0.05 -0.06 0.04 -0.00 -0.00 0.00 0.00 0.01 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.01 -0.01 -0.09 -0.19 -0.24 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.09 0.18 0.10 -0.00 -0.00 -0.00 13 6 -0.12 -0.08 0.04 0.02 0.06 0.04 -0.00 0.00 -0.00 14 6 0.07 -0.01 -0.11 0.00 0.00 -0.01 0.00 -0.00 0.00 15 6 0.18 -0.13 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.12 -0.19 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 17 6 0.11 -0.05 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.10 0.27 0.11 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.08 0.01 -0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.08 0.09 -0.09 0.00 0.00 -0.00 -0.01 -0.00 0.01 24 6 -0.03 0.03 0.07 -0.00 0.00 0.00 0.01 -0.00 0.00 25 6 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.02 0.00 -0.01 26 6 0.01 0.03 -0.01 0.00 0.00 -0.00 0.11 -0.02 0.04 27 6 0.02 0.04 -0.04 0.00 0.00 -0.00 -0.11 0.02 -0.05 28 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 29 6 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 30 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 32 1 -0.02 -0.02 0.01 0.04 0.01 -0.50 0.00 0.00 0.00 33 1 0.01 0.01 -0.05 0.17 0.28 -0.41 -0.00 -0.00 0.00 34 1 0.07 -0.17 0.26 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.14 0.42 -0.21 -0.00 -0.01 0.01 -0.00 -0.00 0.00 36 1 0.04 -0.09 -0.09 -0.01 0.01 -0.00 -0.00 0.00 0.00 37 1 0.08 0.01 -0.23 0.00 0.00 -0.00 -0.03 0.01 -0.01 38 1 0.02 0.03 -0.03 -0.00 0.00 -0.00 -0.60 0.11 -0.21 39 1 0.06 -0.00 -0.05 0.00 -0.00 -0.00 0.68 -0.14 0.25 40 1 0.01 -0.05 -0.04 -0.00 -0.00 -0.00 0.06 -0.01 0.03 41 1 -0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 42 1 -0.38 -0.01 0.09 0.07 0.01 0.17 0.00 -0.00 0.00 43 1 -0.05 0.04 0.13 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1007.0246 1016.5184 1020.0304 Red. masses -- 2.0147 1.3410 2.2563 Frc consts -- 1.2038 0.8164 1.3831 IR Inten -- 39.6674 0.2371 33.3773 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 -0.00 2 9 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 3 9 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.05 -0.02 0.03 4 8 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 5 1 0.06 0.07 -0.00 0.00 0.00 0.00 0.00 0.03 -0.02 6 7 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 7 7 -0.04 -0.06 0.01 -0.00 -0.00 0.00 0.03 0.05 0.00 8 7 0.05 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 9 7 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 13 6 -0.03 0.16 -0.03 -0.00 0.00 -0.00 0.08 -0.10 -0.01 14 6 0.01 -0.05 0.15 0.00 -0.00 0.00 -0.10 0.05 -0.00 15 6 -0.02 0.06 -0.05 -0.00 -0.00 0.00 0.01 0.11 -0.09 16 6 0.01 -0.06 0.01 0.00 0.00 0.00 -0.04 -0.09 -0.01 17 6 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.02 -0.03 18 6 -0.01 0.06 0.02 -0.00 -0.00 -0.00 0.01 0.06 0.05 19 6 0.01 -0.03 -0.00 0.00 0.00 0.00 0.01 -0.08 0.00 20 6 0.02 0.00 0.00 -0.00 -0.00 0.00 0.05 0.04 -0.03 21 6 -0.04 -0.01 -0.07 -0.00 -0.00 -0.00 -0.05 0.06 0.07 22 6 0.03 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.05 0.03 23 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 24 6 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 0.01 -0.04 25 6 -0.00 0.01 0.01 0.02 -0.00 0.01 0.01 -0.01 -0.03 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 0.02 28 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 0.10 -0.02 0.04 0.01 0.03 0.00 30 6 0.00 -0.00 0.00 -0.12 0.02 -0.04 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.03 0.06 -0.05 0.00 0.00 -0.00 -0.01 -0.05 0.04 33 1 0.00 -0.02 0.06 0.00 -0.00 0.00 -0.01 0.03 -0.02 34 1 0.07 -0.07 0.09 0.00 0.00 -0.00 0.01 -0.10 0.16 35 1 0.04 0.14 -0.00 -0.00 -0.00 0.00 0.05 0.25 -0.19 36 1 0.45 -0.38 -0.10 -0.00 0.00 -0.01 0.46 -0.43 0.24 37 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.04 0.06 38 1 0.00 -0.00 0.00 -0.05 0.02 -0.03 -0.01 0.00 -0.00 39 1 0.00 0.01 -0.01 0.05 -0.02 0.01 -0.01 -0.02 0.03 40 1 0.01 -0.02 -0.00 -0.58 0.13 -0.23 -0.00 0.04 -0.00 41 1 -0.01 -0.00 -0.01 0.68 -0.17 0.24 0.01 -0.01 0.00 42 1 0.49 -0.08 0.16 0.01 -0.00 0.00 -0.16 0.07 -0.31 43 1 -0.30 -0.22 -0.27 -0.01 -0.00 -0.00 0.34 0.18 0.09 70 71 72 A A A Frequencies -- 1046.4169 1049.1535 1061.4467 Red. masses -- 2.6584 2.2496 4.7333 Frc consts -- 1.7151 1.4589 3.1420 IR Inten -- 21.6851 25.6425 46.8379 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 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 0.01 0.04 0.00 0.01 0.03 0.00 -0.02 -0.01 0.01 5 1 0.00 -0.05 0.03 0.00 -0.05 0.03 -0.00 0.05 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.01 7 7 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.20 0.36 -0.04 8 7 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.06 0.07 9 7 -0.02 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 -0.00 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.13 12 6 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.13 -0.23 0.13 13 6 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.02 0.06 -0.07 14 6 0.02 -0.02 -0.03 0.01 -0.00 -0.04 0.02 -0.01 0.02 15 6 0.11 -0.09 0.03 0.14 -0.10 0.03 0.02 -0.03 0.01 16 6 -0.05 0.04 -0.01 -0.06 0.04 -0.02 0.00 0.01 0.00 17 6 -0.03 0.03 0.02 -0.03 0.03 0.02 -0.00 0.00 0.01 18 6 0.00 -0.07 -0.02 0.00 -0.08 -0.02 -0.00 -0.01 -0.01 19 6 -0.01 0.04 -0.01 -0.02 0.04 -0.01 -0.00 0.01 -0.00 20 6 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.00 21 6 -0.06 0.06 -0.01 -0.08 0.08 0.01 -0.02 -0.00 -0.03 22 6 0.00 -0.01 0.02 0.00 -0.03 0.02 0.00 0.00 -0.00 23 6 0.01 0.03 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.01 25 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.01 26 6 0.04 0.14 -0.03 -0.03 -0.10 0.02 0.00 0.01 -0.00 27 6 -0.06 -0.13 0.07 0.03 0.09 -0.04 -0.00 -0.00 -0.00 28 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.00 29 6 0.04 0.16 -0.03 -0.03 -0.09 0.02 0.00 0.00 -0.00 30 6 -0.05 -0.13 0.07 0.03 0.09 -0.05 -0.00 -0.01 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.21 -0.35 0.26 33 1 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.17 -0.30 0.39 34 1 -0.31 0.09 -0.17 -0.40 0.10 -0.20 -0.05 0.02 -0.04 35 1 -0.07 -0.17 -0.01 -0.09 -0.19 -0.03 -0.02 -0.05 0.01 36 1 0.33 -0.30 0.07 0.43 -0.41 0.17 0.08 -0.07 -0.04 37 1 0.00 0.07 0.05 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 38 1 0.13 0.17 -0.27 -0.10 -0.13 0.20 0.01 0.01 -0.02 39 1 -0.04 -0.32 -0.07 0.02 0.23 0.07 0.00 -0.02 -0.01 40 1 0.16 0.18 -0.24 -0.11 -0.11 0.18 0.01 0.00 -0.02 41 1 -0.07 -0.32 -0.10 0.05 0.24 0.07 -0.00 -0.02 -0.01 42 1 0.01 -0.01 0.06 -0.00 -0.00 0.01 0.28 -0.02 -0.18 43 1 -0.06 -0.03 -0.02 -0.03 -0.01 -0.01 -0.12 -0.08 -0.16 73 74 75 A A A Frequencies -- 1105.6858 1124.6403 1156.4052 Red. masses -- 2.1750 2.9721 1.3663 Frc consts -- 1.5667 2.2149 1.0765 IR Inten -- 1.8641 57.3352 4.2740 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 0.00 -0.00 0.03 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.02 0.01 -0.01 -0.08 -0.04 0.05 0.00 0.00 -0.00 4 8 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 5 1 -0.00 0.02 0.00 -0.04 -0.15 0.02 0.01 0.01 -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 -0.00 -0.01 -0.01 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 9 7 -0.08 -0.14 0.06 -0.03 -0.01 0.06 0.02 0.02 -0.02 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 13 6 0.03 -0.00 -0.00 -0.10 0.03 -0.00 0.00 -0.00 0.00 14 6 -0.04 -0.01 0.00 0.17 -0.02 -0.04 -0.01 0.01 0.00 15 6 -0.04 -0.03 0.00 0.10 0.12 0.01 0.00 -0.00 0.00 16 6 0.04 0.02 0.01 -0.12 -0.08 -0.01 0.00 0.00 -0.00 17 6 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 18 6 -0.01 0.01 -0.00 0.04 -0.02 0.01 -0.00 0.00 -0.00 19 6 0.00 0.02 -0.01 -0.01 -0.07 0.03 0.00 0.00 -0.00 20 6 -0.03 -0.04 0.03 0.09 0.14 -0.10 -0.00 -0.00 0.00 21 6 -0.01 -0.02 0.00 0.04 -0.02 -0.03 -0.00 -0.00 0.00 22 6 0.00 0.06 0.03 -0.03 -0.03 0.04 0.01 -0.00 -0.01 23 6 0.05 0.08 -0.03 0.03 0.03 -0.03 0.00 -0.01 -0.01 24 6 0.03 -0.02 -0.09 0.01 -0.01 -0.03 -0.01 -0.01 0.01 25 6 0.04 -0.06 -0.13 0.01 -0.03 -0.05 -0.02 -0.03 0.04 26 6 -0.01 -0.04 0.01 -0.00 -0.01 0.00 -0.01 0.06 0.05 27 6 -0.02 -0.02 0.04 -0.01 -0.01 0.01 0.03 0.01 -0.08 28 6 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.04 0.01 29 6 -0.00 0.06 0.04 0.00 0.03 0.02 -0.01 0.05 0.05 30 6 0.02 0.04 -0.03 0.01 0.02 -0.02 0.03 -0.01 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.01 -0.03 -0.03 0.04 0.00 0.00 -0.01 34 1 0.13 0.01 0.03 -0.36 -0.04 -0.10 0.00 0.00 0.00 35 1 -0.03 -0.05 0.05 0.15 0.22 -0.16 -0.01 -0.01 0.00 36 1 0.09 0.01 -0.20 -0.40 0.21 0.22 0.00 -0.02 0.03 37 1 -0.03 0.54 0.61 -0.02 0.23 0.23 -0.01 0.01 0.00 38 1 -0.13 -0.07 0.26 -0.05 -0.02 0.12 -0.12 0.03 0.39 39 1 -0.02 0.01 0.07 -0.00 -0.02 0.01 0.06 -0.34 -0.36 40 1 -0.06 0.05 0.18 -0.03 0.02 0.10 -0.17 0.00 0.46 41 1 0.02 0.14 0.03 0.01 0.05 0.01 0.05 -0.40 -0.39 42 1 0.03 0.01 -0.05 -0.13 -0.05 0.34 0.01 0.00 -0.03 43 1 0.03 0.00 0.00 -0.14 -0.06 -0.11 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 1195.3798 1198.9467 1217.7685 Red. masses -- 1.6002 1.9891 1.9496 Frc consts -- 1.3472 1.6846 1.7035 IR Inten -- 51.8334 68.9753 42.7983 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 2 9 0.01 0.00 0.00 0.04 0.01 0.01 0.03 0.01 0.01 3 9 0.01 0.00 -0.00 0.03 0.01 -0.02 0.03 0.01 -0.01 4 8 0.00 0.00 0.00 0.01 0.02 -0.00 -0.03 -0.05 -0.02 5 1 -0.02 -0.00 -0.00 -0.05 -0.06 0.01 -0.04 -0.14 0.01 6 7 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.02 0.04 0.02 7 7 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.04 8 7 0.02 0.02 -0.06 0.05 0.06 0.02 -0.05 -0.05 0.03 9 7 0.00 0.00 0.00 0.00 0.03 0.03 -0.00 0.03 0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.07 -0.13 -0.03 0.03 0.05 -0.02 -0.01 -0.02 0.03 12 6 0.04 0.09 0.05 -0.05 -0.09 0.03 0.03 0.04 -0.03 13 6 0.01 0.01 0.03 -0.01 0.00 -0.03 -0.05 -0.00 0.01 14 6 0.01 -0.01 -0.02 0.05 -0.04 -0.06 0.15 0.06 0.00 15 6 -0.01 0.00 -0.01 -0.07 0.01 -0.04 -0.03 0.01 -0.02 16 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.01 -0.01 17 6 -0.01 -0.01 -0.00 -0.06 -0.02 -0.02 -0.05 -0.01 -0.02 18 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 20 6 -0.01 -0.01 0.01 -0.06 -0.07 0.05 -0.05 -0.06 0.04 21 6 0.00 0.02 0.01 0.02 0.09 0.02 0.02 0.04 -0.05 22 6 -0.01 -0.01 0.00 -0.05 -0.09 0.03 -0.04 -0.07 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 0.01 0.01 -0.01 -0.00 -0.00 0.01 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 29 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.24 -0.42 0.27 0.15 0.24 -0.24 -0.14 -0.22 0.26 33 1 -0.05 -0.03 0.74 -0.05 -0.11 0.09 0.09 0.10 -0.37 34 1 0.09 -0.01 0.04 0.41 -0.05 0.18 0.27 -0.04 0.12 35 1 0.02 0.02 0.01 0.06 0.06 0.05 0.07 0.07 0.04 36 1 0.02 -0.03 0.07 0.13 -0.13 0.28 0.10 -0.13 0.16 37 1 0.00 -0.00 -0.01 0.01 -0.03 -0.04 -0.00 0.03 0.03 38 1 -0.00 -0.00 0.01 -0.02 -0.01 0.04 -0.06 -0.02 0.14 39 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.18 -0.13 40 1 -0.00 0.00 0.00 -0.01 0.01 0.02 0.07 0.04 -0.18 41 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.15 0.10 42 1 -0.11 0.00 0.24 -0.32 -0.02 0.45 0.14 -0.00 -0.25 43 1 0.03 -0.01 -0.03 0.12 -0.05 -0.31 -0.31 -0.02 0.36 79 80 81 A A A Frequencies -- 1220.7446 1237.6584 1243.6368 Red. masses -- 1.3311 1.8715 2.8749 Frc consts -- 1.1687 1.6890 2.6197 IR Inten -- 3.4402 91.2409 10.3919 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 0.00 0.00 0.07 0.03 0.02 -0.01 -0.00 -0.00 3 9 0.01 0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.00 4 8 -0.01 -0.01 -0.00 0.00 0.02 0.00 0.00 0.01 -0.00 5 1 -0.01 -0.04 0.00 0.02 0.03 0.00 -0.01 -0.02 0.01 6 7 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 7 7 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 8 7 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 9 7 -0.00 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 10 7 -0.01 0.02 0.04 0.00 -0.00 -0.01 0.02 -0.04 -0.09 11 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 14 6 0.04 0.01 -0.00 -0.04 -0.01 0.01 0.01 -0.01 -0.00 15 6 -0.01 0.00 -0.00 0.06 -0.07 0.03 -0.01 0.00 0.00 16 6 -0.01 0.00 -0.00 -0.02 0.03 -0.01 0.01 -0.00 0.00 17 6 -0.02 -0.01 -0.01 -0.12 -0.09 -0.06 0.01 0.00 0.00 18 6 -0.00 -0.00 0.00 0.01 -0.05 0.01 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.06 0.02 0.02 -0.00 -0.00 0.00 20 6 -0.02 -0.01 0.01 -0.06 0.05 -0.01 0.00 0.01 -0.00 21 6 0.00 0.01 -0.01 -0.03 -0.04 0.03 0.01 0.01 -0.01 22 6 -0.01 -0.01 0.01 0.04 0.08 -0.02 -0.04 -0.04 0.03 23 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.05 0.08 24 6 0.01 -0.01 -0.02 -0.00 -0.01 0.00 0.02 0.05 0.01 25 6 -0.00 0.00 0.01 -0.00 0.01 0.02 0.03 -0.03 -0.11 26 6 0.02 0.04 -0.03 -0.00 -0.01 0.00 0.01 -0.09 -0.08 27 6 0.00 0.03 0.01 0.00 0.00 -0.00 -0.03 0.02 0.09 28 6 0.03 -0.05 -0.10 -0.01 0.01 0.02 -0.07 0.12 0.24 29 6 -0.01 -0.02 0.02 -0.00 -0.01 0.00 -0.02 0.05 0.09 30 6 -0.01 -0.04 0.01 0.00 0.00 -0.00 0.04 -0.02 -0.12 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.03 32 1 -0.03 -0.05 0.06 0.02 0.03 -0.03 -0.03 -0.05 0.05 33 1 0.02 0.02 -0.09 0.00 -0.00 0.02 0.01 0.01 -0.06 34 1 0.09 -0.01 0.04 0.12 0.00 0.07 -0.04 0.01 -0.02 35 1 0.03 0.04 0.01 0.59 0.73 -0.05 0.02 0.02 -0.00 36 1 0.02 -0.04 0.05 -0.04 0.01 -0.06 0.07 0.08 -0.20 37 1 -0.01 0.06 0.08 -0.00 0.01 0.02 0.06 -0.30 -0.40 38 1 0.13 0.07 -0.33 0.01 -0.00 -0.04 0.13 -0.07 -0.40 39 1 -0.03 0.49 0.36 0.00 -0.03 -0.02 -0.04 0.07 0.15 40 1 -0.21 -0.09 0.50 0.02 0.00 -0.06 -0.05 0.05 0.17 41 1 -0.00 -0.28 -0.17 0.00 -0.04 -0.03 0.06 -0.34 -0.39 42 1 0.03 -0.00 -0.05 0.05 0.01 -0.06 0.03 -0.00 -0.02 43 1 -0.08 -0.01 0.08 0.02 -0.00 -0.02 -0.02 -0.00 0.02 82 83 84 A A A Frequencies -- 1250.9211 1267.8663 1270.7199 Red. masses -- 1.7316 1.7704 1.9194 Frc consts -- 1.5964 1.6768 1.8261 IR Inten -- 9.1990 28.9217 22.4629 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 2 9 0.01 -0.00 0.00 -0.02 -0.01 -0.01 0.04 0.01 0.01 3 9 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.00 0.01 4 8 -0.00 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 5 1 -0.01 -0.01 -0.00 0.03 0.07 -0.02 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 -0.00 -0.03 -0.06 -0.02 -0.03 -0.05 -0.01 7 7 0.00 0.00 0.00 0.02 0.03 0.07 0.02 0.04 0.06 8 7 0.00 0.00 -0.00 -0.02 -0.02 -0.06 -0.02 -0.03 -0.06 9 7 0.01 0.00 -0.02 0.00 0.04 0.03 -0.01 -0.03 -0.01 10 7 0.01 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 12 6 -0.00 -0.00 -0.00 0.02 0.05 -0.03 0.02 0.04 -0.03 13 6 -0.00 -0.01 -0.00 -0.01 -0.01 0.05 -0.02 -0.01 0.04 14 6 0.02 0.02 -0.00 0.03 0.04 0.02 0.05 0.03 0.01 15 6 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.04 -0.01 0.01 16 6 -0.02 -0.00 -0.01 0.04 -0.00 0.01 -0.07 -0.00 -0.02 17 6 -0.01 0.01 0.00 0.05 0.01 0.01 -0.08 -0.01 -0.02 18 6 -0.01 0.02 0.00 0.02 -0.02 -0.00 -0.02 0.03 0.01 19 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.02 -0.01 20 6 0.02 -0.02 0.00 -0.06 -0.01 0.02 0.06 -0.02 -0.01 21 6 -0.02 -0.02 0.01 0.04 0.03 -0.05 -0.03 -0.05 -0.01 22 6 0.05 0.06 -0.03 -0.06 -0.10 0.02 0.06 0.10 -0.02 23 6 0.01 -0.05 -0.07 0.01 -0.02 -0.04 -0.01 0.04 0.05 24 6 -0.01 -0.06 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.03 25 6 -0.03 0.04 0.12 -0.01 0.00 0.03 0.02 -0.02 -0.06 26 6 0.01 -0.03 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 27 6 0.01 0.03 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 28 6 -0.04 0.04 0.12 -0.01 -0.00 0.02 0.01 0.00 -0.01 29 6 -0.01 -0.03 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 30 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 31 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 0.02 -0.02 0.20 0.34 -0.38 0.17 0.28 -0.30 33 1 -0.01 -0.01 0.02 -0.04 -0.04 0.47 -0.04 -0.03 0.36 34 1 0.13 -0.03 0.05 -0.26 0.05 -0.10 0.38 -0.09 0.16 35 1 -0.16 -0.18 0.01 0.18 0.17 0.00 -0.27 -0.27 0.01 36 1 -0.10 -0.13 0.34 0.11 0.07 -0.22 -0.12 -0.10 0.22 37 1 -0.07 0.35 0.48 -0.02 0.12 0.17 0.03 -0.16 -0.23 38 1 0.15 0.02 -0.42 0.03 0.01 -0.09 -0.04 -0.02 0.11 39 1 0.02 -0.03 -0.05 0.01 -0.00 -0.01 -0.01 0.02 0.04 40 1 0.08 -0.01 -0.21 0.01 -0.00 -0.03 -0.03 0.01 0.08 41 1 0.02 -0.24 -0.22 0.00 -0.03 -0.03 -0.00 0.06 0.05 42 1 -0.05 -0.00 0.04 0.07 0.02 -0.18 0.06 0.01 -0.13 43 1 0.00 -0.00 -0.01 -0.15 0.00 0.27 -0.13 0.01 0.22 85 86 87 A A A Frequencies -- 1291.0133 1329.3165 1334.4486 Red. masses -- 2.0939 3.7912 4.4173 Frc consts -- 2.0563 3.9471 4.6346 IR Inten -- 17.4613 0.5124 61.1635 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 9 -0.06 -0.02 -0.01 -0.00 -0.00 -0.00 0.04 0.01 0.01 3 9 0.04 0.01 -0.02 0.01 0.00 -0.00 0.04 0.01 -0.02 4 8 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.03 -0.12 0.02 5 1 -0.03 -0.05 -0.00 -0.06 -0.14 0.02 0.23 0.48 -0.11 6 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.03 0.05 -0.05 7 7 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.06 0.01 8 7 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.07 0.13 0.13 9 7 -0.01 -0.03 -0.01 -0.05 -0.06 0.05 -0.00 -0.01 -0.00 10 7 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 -0.07 -0.06 12 6 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.05 0.05 13 6 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.02 -0.06 -0.08 14 6 0.05 0.04 -0.01 0.05 0.02 -0.01 -0.01 0.23 0.08 15 6 -0.06 0.06 -0.04 0.00 0.03 -0.01 0.21 0.16 0.01 16 6 0.07 -0.00 0.02 -0.01 -0.01 0.00 -0.08 -0.04 -0.01 17 6 0.11 0.03 0.03 0.01 0.02 0.00 -0.07 -0.03 -0.02 18 6 0.03 -0.03 -0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.00 19 6 -0.03 -0.02 0.01 -0.00 -0.01 0.00 0.02 0.02 -0.01 20 6 -0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.11 -0.16 0.07 21 6 -0.04 -0.03 0.00 -0.02 -0.01 0.04 -0.03 -0.09 -0.06 22 6 0.09 0.12 -0.04 -0.01 0.03 0.04 0.01 0.01 -0.00 23 6 -0.00 0.03 0.04 -0.03 -0.09 -0.02 -0.00 0.00 0.01 24 6 -0.01 -0.00 0.03 0.11 0.10 -0.12 -0.01 -0.00 0.01 25 6 0.01 -0.01 -0.04 0.07 0.30 -0.02 0.00 -0.01 -0.01 26 6 0.00 -0.00 -0.00 -0.05 -0.05 0.11 0.00 -0.00 -0.00 27 6 -0.01 -0.01 0.01 0.01 -0.12 -0.08 -0.00 -0.00 0.00 28 6 0.00 0.01 -0.00 0.05 0.12 -0.06 0.00 0.00 0.00 29 6 -0.00 0.01 0.01 -0.06 -0.08 0.11 0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 -0.02 -0.09 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 32 1 0.01 0.02 -0.01 0.00 0.01 0.01 0.02 0.01 -0.18 33 1 -0.00 -0.02 0.02 -0.00 -0.01 0.03 -0.02 -0.04 -0.03 34 1 -0.39 0.09 -0.17 0.01 -0.01 0.00 -0.18 -0.02 -0.03 35 1 0.21 0.17 0.01 -0.00 -0.02 0.00 -0.10 -0.13 0.06 36 1 -0.16 -0.29 0.67 0.08 0.02 -0.17 -0.01 0.09 -0.45 37 1 0.01 -0.09 -0.14 -0.03 -0.09 -0.02 -0.00 -0.00 -0.00 38 1 -0.02 -0.01 0.05 -0.16 -0.09 0.39 -0.00 -0.00 -0.00 39 1 -0.01 0.02 0.03 -0.02 0.14 0.12 -0.00 0.00 0.01 40 1 -0.02 0.01 0.06 0.14 -0.03 -0.37 -0.01 0.00 0.02 41 1 -0.00 0.04 0.03 0.00 -0.46 -0.29 -0.00 0.02 0.01 42 1 -0.14 0.01 0.09 -0.06 0.00 0.06 -0.20 0.00 -0.08 43 1 -0.07 -0.03 0.07 -0.05 -0.01 0.04 0.15 0.05 -0.17 88 89 90 A A A Frequencies -- 1344.4890 1344.9685 1356.4186 Red. masses -- 1.8235 3.5008 3.0711 Frc consts -- 1.9421 3.7312 3.3291 IR Inten -- 6.6294 122.3416 113.7340 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 -0.02 -0.01 -0.00 -0.03 -0.02 -0.01 3 9 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.01 0.01 4 8 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.03 -0.08 -0.01 5 1 0.00 0.01 -0.00 0.01 0.03 -0.01 0.04 0.04 -0.02 6 7 0.01 0.02 -0.01 0.07 0.12 -0.07 -0.04 -0.07 0.00 7 7 -0.00 -0.00 0.01 -0.02 -0.02 0.10 -0.01 -0.03 -0.09 8 7 0.00 0.02 0.02 0.03 0.12 0.17 0.03 0.05 -0.01 9 7 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.04 10 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.02 -0.02 -0.09 -0.18 -0.12 0.04 0.08 0.07 12 6 -0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.01 -0.02 0.01 13 6 0.00 -0.01 -0.01 -0.00 -0.04 -0.11 -0.01 -0.04 -0.03 14 6 0.00 -0.01 0.00 0.04 -0.02 -0.00 0.12 0.20 0.04 15 6 -0.02 -0.02 0.00 -0.10 -0.13 0.01 -0.07 -0.13 0.02 16 6 0.01 0.00 0.00 0.04 0.02 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.03 0.01 0.06 0.13 0.02 18 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.01 19 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.04 0.02 20 6 0.01 0.02 -0.01 0.07 0.11 -0.06 0.02 0.11 -0.06 21 6 0.00 0.01 -0.00 -0.00 0.02 0.00 -0.05 -0.04 0.05 22 6 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.04 0.00 23 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 24 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 25 6 0.00 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.02 26 6 -0.04 -0.02 0.09 0.01 0.00 -0.02 0.00 0.00 -0.01 27 6 -0.01 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.02 0.01 28 6 0.06 0.19 -0.06 -0.01 -0.04 0.01 -0.00 -0.02 0.00 29 6 -0.02 -0.03 0.03 0.00 0.00 0.00 0.01 0.00 -0.02 30 6 0.00 -0.09 -0.06 -0.00 0.02 0.01 -0.00 0.01 0.01 31 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.01 0.02 -0.07 0.11 0.14 -0.53 -0.03 -0.03 0.21 33 1 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.05 -0.05 0.17 34 1 0.03 -0.00 0.01 0.18 -0.00 0.05 0.37 -0.07 0.13 35 1 0.01 0.01 -0.01 0.06 0.07 -0.05 0.08 0.02 -0.08 36 1 0.01 -0.01 0.02 0.07 -0.12 0.17 0.34 -0.09 -0.46 37 1 -0.00 0.06 0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 38 1 0.18 0.04 -0.46 -0.06 -0.02 0.15 0.03 0.01 -0.06 39 1 0.02 -0.38 -0.26 -0.01 0.12 0.09 0.01 -0.04 -0.04 40 1 -0.19 -0.08 0.44 0.06 0.02 -0.15 -0.02 -0.00 0.04 41 1 -0.03 0.35 0.29 0.01 -0.12 -0.09 -0.00 0.04 0.03 42 1 0.02 -0.00 -0.05 0.09 -0.02 -0.31 -0.34 -0.00 0.29 43 1 -0.02 0.01 0.05 -0.21 0.05 0.36 -0.03 0.03 0.10 91 92 93 A A A Frequencies -- 1373.0038 1379.0549 1388.0513 Red. masses -- 2.5774 2.4792 3.5647 Frc consts -- 2.8627 2.7779 4.0466 IR Inten -- 21.2332 63.1566 29.4164 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 0.03 0.02 0.01 0.01 0.00 0.00 -0.03 -0.03 -0.01 3 9 -0.03 -0.00 0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 4 8 -0.01 -0.00 0.02 0.02 0.05 -0.02 0.02 0.05 0.01 5 1 0.18 0.35 -0.05 -0.20 -0.44 0.08 -0.02 -0.02 0.01 6 7 -0.05 -0.09 -0.02 -0.02 -0.03 -0.02 -0.03 -0.06 -0.04 7 7 -0.02 -0.06 -0.11 -0.01 -0.02 -0.05 -0.02 -0.04 -0.05 8 7 0.03 0.11 0.03 0.01 0.07 0.05 0.02 0.06 0.05 9 7 0.00 0.03 0.02 -0.03 -0.06 0.01 0.04 0.04 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.05 0.10 0.06 0.01 0.02 0.02 0.03 0.05 0.01 12 6 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.01 0.02 0.04 13 6 0.06 -0.02 -0.08 0.04 -0.00 -0.07 0.02 0.00 -0.02 14 6 -0.04 -0.02 0.03 0.02 -0.10 -0.01 -0.09 -0.14 -0.01 15 6 -0.03 -0.03 0.00 0.03 0.09 -0.02 0.13 0.05 0.02 16 6 0.04 0.04 0.01 -0.02 -0.02 -0.00 -0.09 -0.10 -0.03 17 6 -0.04 -0.13 -0.02 -0.01 -0.01 -0.01 0.05 0.24 0.02 18 6 -0.05 0.04 0.01 0.00 0.01 0.00 0.07 -0.08 -0.02 19 6 0.03 0.03 -0.01 0.01 -0.00 -0.00 -0.06 -0.04 0.01 20 6 0.08 0.00 -0.01 -0.03 -0.04 0.02 -0.12 0.00 0.02 21 6 0.04 0.01 -0.08 -0.05 -0.00 0.10 0.01 0.02 -0.00 22 6 -0.01 -0.04 -0.01 0.01 0.05 0.02 -0.00 -0.03 0.00 23 6 0.01 0.01 -0.01 -0.03 -0.03 0.03 0.02 0.03 -0.02 24 6 -0.03 -0.03 0.04 0.09 0.09 -0.12 -0.07 -0.08 0.08 25 6 0.02 0.03 -0.04 -0.04 -0.05 0.08 0.02 0.02 -0.04 26 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 27 6 -0.00 -0.03 -0.01 0.00 0.07 0.03 0.00 -0.04 -0.03 28 6 0.00 0.02 -0.00 -0.01 -0.03 -0.00 0.00 0.01 0.00 29 6 -0.01 0.00 0.03 0.03 -0.01 -0.08 -0.02 0.01 0.05 30 6 0.00 -0.02 -0.02 -0.01 0.04 0.04 0.01 -0.03 -0.03 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.05 -0.07 0.26 0.01 0.02 0.02 -0.03 -0.05 0.12 33 1 -0.04 -0.05 0.24 -0.03 -0.04 0.17 0.01 0.01 0.13 34 1 -0.26 0.10 -0.10 -0.08 -0.01 -0.03 0.51 -0.22 0.22 35 1 -0.06 0.03 0.02 -0.03 -0.04 0.03 0.13 -0.03 -0.02 36 1 -0.08 -0.06 0.24 0.03 0.10 -0.20 -0.16 0.11 0.08 37 1 0.00 0.05 0.04 -0.01 -0.13 -0.10 0.01 0.10 0.07 38 1 -0.03 -0.01 0.08 0.06 0.01 -0.16 -0.03 0.00 0.07 39 1 -0.01 0.10 0.09 0.03 -0.24 -0.21 -0.02 0.16 0.13 40 1 0.03 0.02 -0.06 -0.07 -0.05 0.15 0.05 0.03 -0.10 41 1 0.00 -0.02 -0.02 -0.01 0.01 0.02 0.01 0.01 -0.00 42 1 -0.04 0.01 -0.05 0.01 0.01 -0.08 0.24 0.01 -0.34 43 1 -0.29 0.03 0.53 -0.34 -0.02 0.47 -0.14 -0.00 0.21 94 95 96 A A A Frequencies -- 1398.2433 1401.1064 1439.9437 Red. masses -- 2.4485 1.9487 3.6438 Frc consts -- 2.8204 2.2539 4.4514 IR Inten -- 72.9078 15.8323 18.2915 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.02 -0.02 0.04 -0.00 0.00 0.02 0.01 0.01 -0.01 5 1 0.27 0.62 -0.10 0.12 0.29 -0.04 -0.06 -0.13 0.02 6 7 -0.01 -0.01 -0.01 0.04 0.09 0.10 0.04 0.10 0.15 7 7 -0.01 -0.02 0.01 0.02 0.04 0.03 0.03 0.02 -0.18 8 7 -0.00 -0.01 -0.02 -0.04 -0.04 -0.09 0.06 0.10 -0.01 9 7 -0.07 -0.03 0.13 0.01 0.01 -0.01 -0.01 0.01 0.03 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.02 0.03 -0.01 -0.03 -0.05 0.01 -0.07 -0.09 0.22 12 6 0.00 0.01 0.02 -0.04 -0.08 -0.08 -0.06 -0.14 -0.22 13 6 0.01 0.00 0.02 0.12 0.03 -0.06 -0.08 -0.03 0.06 14 6 -0.06 -0.00 -0.01 -0.04 -0.04 0.01 -0.02 0.01 0.02 15 6 0.03 -0.06 0.03 0.04 0.02 0.01 0.01 -0.01 0.01 16 6 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 17 6 0.02 0.08 0.01 -0.00 0.03 -0.00 0.01 0.02 0.00 18 6 0.01 -0.04 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 19 6 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 20 6 -0.01 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 21 6 0.05 0.01 -0.13 -0.01 0.00 0.00 0.02 0.00 -0.05 22 6 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.02 23 6 -0.03 -0.05 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 24 6 0.11 0.13 -0.12 -0.01 -0.01 0.01 0.01 0.01 -0.00 25 6 -0.02 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 27 6 -0.00 0.05 0.04 0.00 -0.01 -0.00 -0.00 0.00 0.01 28 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.02 -0.02 -0.06 -0.00 0.00 0.01 0.00 -0.00 -0.01 30 6 -0.01 0.03 0.04 0.00 -0.00 -0.01 -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 -0.04 -0.06 0.09 0.02 0.03 -0.07 0.14 0.24 -0.13 33 1 0.02 0.03 -0.06 -0.04 -0.08 -0.14 -0.17 -0.27 0.40 34 1 0.22 -0.06 0.09 0.06 -0.04 0.03 0.04 -0.01 0.02 35 1 0.07 0.03 -0.02 0.01 -0.01 0.00 0.04 0.03 0.01 36 1 -0.17 -0.09 0.39 0.00 0.03 -0.07 -0.07 -0.01 0.13 37 1 -0.02 -0.12 -0.08 0.00 0.02 0.01 -0.00 -0.00 0.01 38 1 0.01 -0.01 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.02 39 1 0.02 -0.20 -0.15 -0.00 0.02 0.02 -0.00 -0.01 -0.00 40 1 -0.06 -0.05 0.13 0.01 0.01 -0.02 -0.01 -0.01 0.02 41 1 -0.01 -0.05 -0.02 0.00 0.01 0.00 -0.00 -0.01 -0.00 42 1 0.05 0.01 -0.07 -0.39 0.06 0.50 0.39 -0.11 -0.23 43 1 0.06 -0.01 -0.07 -0.40 -0.13 0.44 0.32 0.22 -0.09 97 98 99 A A A Frequencies -- 1469.3918 1482.0784 1497.5546 Red. masses -- 3.1289 4.3777 1.1687 Frc consts -- 3.9803 5.6655 1.5443 IR Inten -- 15.2288 161.3125 15.1635 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 0.02 0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 0.04 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.03 0.06 -0.01 0.08 0.17 -0.02 0.00 0.03 -0.01 6 7 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 7 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.02 8 7 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.03 0.01 9 7 -0.03 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 -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 -0.01 -0.01 0.02 0.01 0.01 -0.02 12 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 -0.00 13 6 -0.01 -0.00 0.01 0.00 0.01 0.04 -0.04 -0.01 -0.07 14 6 0.00 -0.00 -0.01 0.02 -0.04 -0.02 -0.01 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.01 -0.06 -0.00 0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.02 0.08 -0.02 -0.01 0.01 -0.00 17 6 0.00 -0.00 0.00 -0.04 -0.16 0.01 -0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.30 0.21 0.04 0.04 0.02 0.00 19 6 -0.00 -0.00 0.00 -0.07 -0.19 0.02 -0.01 -0.02 0.00 20 6 -0.00 0.00 -0.00 -0.23 0.17 -0.03 -0.03 0.01 0.00 21 6 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 22 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.01 0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 0.06 0.03 -0.11 -0.00 -0.01 -0.00 0.00 0.00 0.00 25 6 -0.05 -0.11 0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.05 0.08 0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.06 -0.02 -0.17 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 -0.04 -0.13 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 -0.04 0.08 0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.05 -0.03 -0.15 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 33 1 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.02 0.02 -0.02 34 1 -0.00 0.00 -0.00 -0.02 0.08 -0.03 0.00 0.01 0.00 35 1 -0.00 -0.00 -0.00 -0.38 -0.51 -0.29 -0.03 -0.05 -0.03 36 1 -0.01 -0.01 0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.00 37 1 0.01 -0.09 -0.11 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 0.20 0.17 -0.45 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.04 0.36 0.09 0.00 -0.01 -0.01 -0.00 0.00 0.00 40 1 0.19 0.17 -0.41 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 0.03 0.36 0.13 -0.00 -0.01 -0.01 0.00 0.00 0.00 42 1 0.02 -0.00 -0.02 -0.07 0.12 -0.28 0.41 -0.32 0.49 43 1 0.01 0.00 -0.01 -0.14 -0.20 -0.11 0.31 0.51 0.33 100 101 102 A A A Frequencies -- 1523.3265 1533.8060 1552.2202 Red. masses -- 3.7362 3.4889 2.8055 Frc consts -- 5.1082 4.8359 3.9826 IR Inten -- 13.5646 38.5427 26.8084 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 0.02 0.01 -0.03 -0.02 -0.01 0.04 -0.02 -0.01 0.04 5 1 -0.17 -0.42 0.07 0.26 0.57 -0.08 0.24 0.55 -0.08 6 7 -0.02 -0.04 -0.06 -0.01 -0.02 -0.04 -0.00 -0.00 -0.01 7 7 0.03 0.05 -0.10 0.03 0.03 -0.09 0.01 0.01 -0.04 8 7 -0.07 -0.13 0.22 -0.06 -0.09 0.16 -0.02 -0.03 0.05 9 7 -0.03 0.03 0.09 0.03 -0.03 -0.11 0.01 -0.03 -0.06 10 7 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.03 -0.05 0.09 -0.03 -0.04 0.09 -0.01 -0.01 0.04 12 6 0.07 0.12 -0.07 0.05 0.09 -0.07 0.02 0.02 -0.02 13 6 0.09 0.04 -0.11 0.00 0.04 -0.03 -0.03 0.02 0.01 14 6 -0.10 0.06 0.11 0.05 -0.06 -0.11 0.08 -0.07 -0.13 15 6 0.03 -0.04 0.02 -0.02 0.03 -0.02 -0.03 0.04 -0.02 16 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 18 6 0.03 0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 19 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 20 6 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 21 6 0.03 -0.00 -0.07 -0.01 0.01 0.03 -0.05 0.00 0.11 22 6 0.03 -0.04 -0.11 -0.06 0.04 0.16 0.00 0.04 0.02 23 6 -0.01 -0.05 -0.03 0.02 0.11 0.06 -0.02 -0.11 -0.07 24 6 0.01 0.07 0.04 -0.02 -0.13 -0.09 0.02 0.12 0.08 25 6 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.02 0.06 26 6 0.01 0.01 -0.02 -0.03 -0.03 0.05 0.03 0.03 -0.06 27 6 -0.00 -0.02 -0.01 0.00 0.05 0.02 -0.00 -0.07 -0.03 28 6 -0.01 0.01 0.03 0.03 -0.01 -0.07 -0.04 0.01 0.11 29 6 0.01 0.02 -0.01 -0.02 -0.05 0.03 0.04 0.06 -0.07 30 6 0.00 -0.04 -0.03 -0.00 0.08 0.06 -0.00 -0.11 -0.06 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.12 0.20 -0.18 0.09 0.15 -0.12 0.03 0.05 -0.03 33 1 0.04 0.11 0.17 0.03 0.07 0.15 0.01 0.02 0.05 34 1 0.04 -0.01 0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 35 1 -0.02 -0.03 -0.02 0.01 0.02 0.02 0.01 0.02 0.02 36 1 -0.06 -0.00 0.05 0.03 0.00 0.02 0.09 0.02 -0.12 37 1 -0.03 0.02 0.09 0.06 -0.04 -0.18 -0.06 0.02 0.15 38 1 -0.03 0.00 0.08 0.07 -0.01 -0.18 -0.09 0.01 0.24 39 1 -0.01 0.08 0.07 0.03 -0.17 -0.16 -0.03 0.23 0.20 40 1 -0.03 0.02 0.08 0.07 -0.03 -0.20 -0.11 0.03 0.30 41 1 -0.01 0.10 0.08 0.02 -0.22 -0.18 -0.03 0.28 0.25 42 1 -0.37 0.08 0.35 -0.01 0.01 0.08 0.10 -0.02 -0.05 43 1 -0.06 -0.18 -0.26 -0.00 -0.07 -0.20 -0.01 -0.01 -0.05 103 104 105 A A A Frequencies -- 1593.2178 1599.2730 1605.7150 Red. masses -- 5.0923 4.6732 5.9034 Frc consts -- 7.6158 7.0423 8.9678 IR Inten -- 85.0512 91.9636 6.5876 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 0.00 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 0.01 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.16 -0.38 0.06 0.00 0.01 0.01 -0.05 -0.11 0.02 6 7 0.00 -0.00 0.00 0.02 0.01 -0.20 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.01 0.05 0.07 -0.13 -0.00 0.00 0.00 8 7 0.01 0.01 -0.02 0.01 0.00 -0.18 0.00 0.00 -0.01 9 7 0.05 -0.09 -0.19 -0.00 0.00 0.00 0.04 -0.08 -0.16 10 7 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.00 0.00 -0.01 -0.10 -0.15 0.26 0.00 -0.00 -0.00 12 6 -0.00 -0.01 0.01 -0.03 -0.01 0.35 -0.00 -0.00 0.00 13 6 0.02 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.00 -0.00 14 6 -0.09 0.07 0.11 -0.00 -0.00 0.01 -0.03 0.02 0.03 15 6 0.02 -0.04 0.01 0.00 0.00 -0.00 0.01 -0.02 0.00 16 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 21 6 0.10 0.02 -0.19 0.00 -0.00 -0.00 0.04 0.01 -0.07 22 6 -0.12 0.07 0.35 -0.00 0.00 0.00 -0.06 0.06 0.19 23 6 0.01 0.04 0.02 0.00 0.00 0.00 -0.03 -0.22 -0.14 24 6 0.03 -0.06 -0.11 0.00 -0.00 -0.00 0.00 0.28 0.25 25 6 -0.03 0.08 0.12 -0.00 0.00 0.00 0.06 -0.04 -0.20 26 6 0.02 0.03 -0.04 0.00 0.00 -0.00 -0.05 -0.07 0.11 27 6 0.01 -0.07 -0.05 -0.00 -0.00 0.00 0.01 0.17 0.07 28 6 -0.04 0.01 0.12 0.00 0.00 0.00 0.00 -0.15 -0.08 29 6 0.05 0.04 -0.12 -0.00 -0.00 0.00 -0.03 0.02 0.08 30 6 -0.01 -0.09 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.02 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 32 1 -0.01 -0.02 0.01 0.24 0.39 -0.33 -0.00 -0.00 -0.00 33 1 -0.00 -0.01 -0.01 0.12 0.15 -0.54 0.00 -0.00 -0.01 34 1 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 36 1 -0.16 -0.03 0.32 -0.00 -0.00 0.00 -0.07 -0.01 0.14 37 1 0.03 -0.06 -0.15 0.00 -0.00 -0.00 -0.11 0.05 0.31 38 1 -0.08 0.01 0.22 -0.00 -0.00 0.00 0.13 -0.02 -0.41 39 1 -0.02 0.20 0.16 -0.00 0.00 0.00 0.05 -0.24 -0.27 40 1 -0.12 0.00 0.30 -0.00 -0.00 0.00 0.10 0.06 -0.23 41 1 -0.04 0.17 0.20 0.00 -0.00 -0.00 0.02 -0.11 -0.12 42 1 -0.08 0.01 0.05 0.04 -0.02 0.10 -0.02 0.00 0.02 43 1 0.03 0.00 -0.00 0.00 0.06 0.13 0.01 0.00 -0.00 106 107 108 A A A Frequencies -- 1650.7133 1675.5331 1703.6273 Red. masses -- 7.4448 8.2397 6.0234 Frc consts -- 11.9522 13.6291 10.3001 IR Inten -- 1.4097 117.1795 47.3512 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 -0.07 -0.01 -0.02 -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 1 0.01 0.03 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 -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 -0.01 0.05 0.07 -0.00 0.00 0.00 -0.00 0.00 0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 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 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 15 6 -0.00 0.01 -0.00 0.05 0.01 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.41 0.26 -0.15 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.46 -0.27 0.13 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.20 0.08 -0.02 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.13 -0.12 0.02 0.00 -0.00 0.00 21 6 -0.02 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 22 6 0.03 -0.04 -0.09 0.00 -0.00 -0.00 0.01 -0.01 -0.02 23 6 0.02 0.08 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 24 6 -0.04 -0.15 -0.04 0.00 0.00 0.00 -0.01 0.03 0.05 25 6 0.12 0.37 -0.10 -0.00 0.00 0.00 0.06 -0.08 -0.20 26 6 -0.09 -0.17 0.15 0.00 -0.00 -0.00 -0.10 0.04 0.29 27 6 0.04 0.24 0.03 -0.00 0.00 0.00 0.05 -0.18 -0.23 28 6 -0.11 -0.31 0.11 0.00 -0.00 -0.00 -0.05 0.07 0.17 29 6 0.10 0.15 -0.17 -0.00 0.00 0.00 0.10 -0.04 -0.28 30 6 -0.05 -0.24 -0.02 0.00 -0.00 -0.00 -0.05 0.18 0.24 31 6 0.01 0.02 -0.01 -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 0.41 0.18 0.22 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.19 0.24 -0.01 0.00 0.00 -0.00 36 1 0.03 0.01 -0.06 -0.01 0.03 -0.05 0.00 0.00 -0.01 37 1 0.05 0.04 -0.04 0.00 0.00 0.00 -0.01 0.01 0.03 38 1 0.07 -0.14 -0.27 -0.00 -0.00 0.00 0.15 0.12 -0.34 39 1 0.08 -0.14 -0.29 0.00 -0.00 -0.00 0.01 0.33 0.15 40 1 -0.08 0.12 0.29 0.00 0.00 -0.00 -0.14 -0.12 0.31 41 1 -0.08 0.10 0.28 0.00 0.00 0.00 -0.02 -0.34 -0.15 42 1 0.00 -0.00 -0.00 -0.03 0.02 -0.01 0.00 0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1817.0834 2389.2801 3101.7421 Red. masses -- 10.6836 12.6806 1.0685 Frc consts -- 20.7835 42.6506 6.0564 IR Inten -- 61.8625 56.5259 12.9131 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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 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 1 -0.02 -0.02 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 7 0.00 -0.00 -0.00 0.15 -0.23 -0.52 -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 0.06 -0.03 0.04 14 6 -0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.04 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.16 0.10 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.18 -0.11 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.36 -0.10 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.65 -0.15 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.36 0.27 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -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 0.00 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 0.01 -0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.03 -0.05 -0.10 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 30 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.21 0.31 0.71 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 0.19 0.05 0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 -0.11 0.21 0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.01 -0.00 0.02 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 0.01 -0.01 0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.01 -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 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.10 -0.30 -0.08 43 1 0.01 0.02 0.02 0.00 0.00 0.00 -0.56 0.66 -0.38 112 113 114 A A A Frequencies -- 3186.7787 3205.6038 3209.7346 Red. masses -- 1.0910 1.0929 1.0951 Frc consts -- 6.5280 6.6169 6.6475 IR Inten -- 15.9454 2.0053 0.1102 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 1 -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 7 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 0.01 0.05 0.01 -0.01 -0.07 -0.01 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 -0.07 0.05 0.03 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 -0.04 -0.05 -0.03 -0.03 -0.04 -0.02 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 -0.01 -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 -0.57 -0.34 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.46 0.57 0.30 0.35 0.44 0.23 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 -0.19 -0.52 -0.14 0.25 0.69 0.18 43 1 0.00 -0.00 0.00 0.11 -0.13 0.07 -0.14 0.16 -0.09 115 116 117 A A A Frequencies -- 3218.1229 3230.6160 3237.2906 Red. masses -- 1.0887 1.0906 1.0962 Frc consts -- 6.6430 6.7061 6.7687 IR Inten -- 6.6832 2.1452 4.7173 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 1 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 7 -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 -0.00 -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 -0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 0.04 0.01 27 6 0.02 0.03 -0.03 -0.00 -0.00 0.00 0.03 0.04 -0.06 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 -0.01 -0.08 -0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.01 0.02 -0.01 38 1 0.11 0.86 0.14 -0.00 -0.03 -0.00 -0.06 -0.45 -0.08 39 1 -0.18 -0.27 0.33 0.02 0.02 -0.03 -0.34 -0.51 0.63 40 1 0.01 0.04 0.01 0.13 0.89 0.16 0.00 -0.00 -0.00 41 1 -0.01 -0.01 0.01 -0.15 -0.23 0.28 -0.03 -0.04 0.05 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 0.00 118 119 120 A A A Frequencies -- 3249.8379 3269.2657 3289.4856 Red. masses -- 1.0951 1.0915 1.0952 Frc consts -- 6.8143 6.8733 6.9822 IR Inten -- 0.5774 5.4126 2.2475 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 1 -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 7 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 -0.01 -0.09 0.01 -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 -0.05 -0.07 0.04 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 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 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.03 0.05 -0.06 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 0.20 0.97 -0.05 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 0.53 0.72 -0.44 38 1 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.01 39 1 0.02 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.05 -0.38 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.36 -0.53 0.65 -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 0.00 121 122 123 A A A Frequencies -- 3294.3726 3301.4946 3577.1269 Red. masses -- 1.0976 1.1012 1.0664 Frc consts -- 7.0184 7.0719 8.0393 IR Inten -- 2.8854 1.2978 674.4191 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 -0.02 -0.06 5 1 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.18 0.28 0.94 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 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.03 -0.05 -0.06 0.01 0.02 0.02 -0.00 -0.00 -0.00 12 6 -0.01 -0.02 -0.00 -0.04 -0.08 -0.02 -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 -0.00 -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 0.29 0.61 0.69 -0.07 -0.15 -0.17 0.00 0.00 0.00 33 1 0.11 0.21 0.05 0.42 0.84 0.22 -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 0.00 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 0.01 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 ------------------- - 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 1 and mass 1.00783 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 7 and mass 14.00307 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 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5597.00476******************** X -0.34102 -0.55039 0.76208 Y 0.04762 0.79953 0.59874 Z 0.93885 -0.24047 0.24645 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01548 0.00308 0.00296 Rotational constants (GHZ): 0.32245 0.06408 0.06176 Zero-point vibrational energy 812642.0 (Joules/Mol) 194.22611 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.83 37.72 43.38 53.99 72.32 (Kelvin) 80.55 81.98 129.04 131.42 155.22 184.65 212.63 226.40 253.70 272.32 302.07 329.17 375.13 379.82 418.21 438.48 451.81 462.56 512.47 561.83 577.43 595.79 621.08 655.03 673.12 689.11 753.28 776.40 782.99 817.00 821.06 827.24 838.74 889.21 903.11 942.34 952.78 957.99 997.03 1001.65 1015.13 1030.22 1045.96 1077.78 1080.41 1133.58 1144.47 1154.35 1179.23 1242.33 1249.00 1269.61 1273.60 1278.92 1291.21 1329.15 1333.58 1358.56 1363.65 1417.34 1425.12 1448.88 1462.54 1467.60 1505.56 1509.50 1527.19 1590.84 1618.11 1663.81 1719.88 1725.02 1752.10 1756.38 1780.71 1789.32 1799.80 1824.18 1828.28 1857.48 1912.59 1919.97 1934.42 1935.11 1951.58 1975.45 1984.15 1997.10 2011.76 2015.88 2071.76 2114.13 2132.38 2154.65 2191.73 2206.80 2233.30 2292.28 2301.00 2310.27 2375.01 2410.72 2451.14 2614.38 3437.64 4462.72 4585.06 4612.15 4618.09 4630.16 4648.14 4657.74 4675.79 4703.74 4732.84 4739.87 4750.11 5146.69 Zero-point correction= 0.309519 (Hartree/Particle) Thermal correction to Energy= 0.333868 Thermal correction to Enthalpy= 0.334812 Thermal correction to Gibbs Free Energy= 0.252065 Sum of electronic and zero-point Energies= -1753.984417 Sum of electronic and thermal Energies= -1753.960069 Sum of electronic and thermal Enthalpies= -1753.959125 Sum of electronic and thermal Free Energies= -1754.041872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 209.505 93.313 174.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.775 Vibrational 207.728 87.351 93.377 Vibration 1 0.593 1.987 7.476 Vibration 2 0.593 1.985 6.097 Vibration 3 0.594 1.984 5.820 Vibration 4 0.594 1.982 5.386 Vibration 5 0.595 1.977 4.807 Vibration 6 0.596 1.975 4.594 Vibration 7 0.596 1.975 4.559 Vibration 8 0.602 1.956 3.667 Vibration 9 0.602 1.955 3.631 Vibration 10 0.606 1.943 3.307 Vibration 11 0.611 1.925 2.971 Vibration 12 0.617 1.905 2.701 Vibration 13 0.621 1.894 2.581 Vibration 14 0.628 1.872 2.367 Vibration 15 0.633 1.855 2.235 Vibration 16 0.642 1.826 2.044 Vibration 17 0.651 1.797 1.888 Vibration 18 0.669 1.745 1.657 Vibration 19 0.671 1.739 1.635 Vibration 20 0.687 1.691 1.470 Vibration 21 0.696 1.665 1.391 Vibration 22 0.702 1.647 1.341 Vibration 23 0.707 1.632 1.302 Vibration 24 0.732 1.563 1.139 Vibration 25 0.758 1.491 0.998 Vibration 26 0.767 1.467 0.958 Vibration 27 0.778 1.440 0.912 Vibration 28 0.793 1.401 0.853 Vibration 29 0.814 1.349 0.780 Vibration 30 0.825 1.321 0.744 Vibration 31 0.835 1.297 0.713 Vibration 32 0.879 1.198 0.602 Vibration 33 0.895 1.162 0.566 Vibration 34 0.899 1.152 0.556 Vibration 35 0.924 1.101 0.508 Vibration 36 0.927 1.095 0.503 Vibration 37 0.931 1.085 0.495 Vibration 38 0.940 1.068 0.480 Vibration 39 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.114384-115 -115.941635 -266.965481 Total V=0 0.267362D+27 26.427099 60.850645 Vib (Bot) 0.138620-131 -131.858176 -303.614669 Vib (Bot) 1 0.158306D+02 1.199497 2.761943 Vib (Bot) 2 0.789882D+01 0.897562 2.066713 Vib (Bot) 3 0.686715D+01 0.836776 1.926749 Vib (Bot) 4 0.551445D+01 0.741502 1.707372 Vib (Bot) 5 0.411235D+01 0.614091 1.413996 Vib (Bot) 6 0.369020D+01 0.567050 1.305680 Vib (Bot) 7 0.362565D+01 0.559386 1.288034 Vib (Bot) 8 0.229251D+01 0.360310 0.829645 Vib (Bot) 9 0.225035D+01 0.352250 0.811085 Vib (Bot) 10 0.189932D+01 0.278598 0.641495 Vib (Bot) 11 0.158913D+01 0.201160 0.463187 Vib (Bot) 12 0.137290D+01 0.137639 0.316926 Vib (Bot) 13 0.128580D+01 0.109174 0.251383 Vib (Bot) 14 0.114049D+01 0.057093 0.131462 Vib (Bot) 15 0.105768D+01 0.024355 0.056080 Vib (Bot) 16 0.946050D+00 -0.024086 -0.055460 Vib (Bot) 17 0.861349D+00 -0.064821 -0.149256 Vib (Bot) 18 0.744688D+00 -0.128026 -0.294790 Vib (Bot) 19 0.734303D+00 -0.134125 -0.308834 Vib (Bot) 20 0.657655D+00 -0.182002 -0.419075 Vib (Bot) 21 0.622338D+00 -0.205974 -0.474272 Vib (Bot) 22 0.600752D+00 -0.221305 -0.509574 Vib (Bot) 23 0.584182D+00 -0.233452 -0.537543 Vib (Bot) 24 0.515894D+00 -0.287440 -0.661855 Vib (Bot) 25 0.459595D+00 -0.337625 -0.777410 Vib (Bot) 26 0.443677D+00 -0.352933 -0.812659 Vib (Bot) 27 0.425935D+00 -0.370657 -0.853469 Vib (Bot) 28 0.403107D+00 -0.394580 -0.908554 Vib (Bot) 29 0.375055D+00 -0.425906 -0.980684 Vib (Bot) 30 0.361194D+00 -0.442260 -1.018341 Vib (Bot) 31 0.349504D+00 -0.456548 -1.051240 Vib (Bot) 32 0.307295D+00 -0.512445 -1.179948 Vib (Bot) 33 0.293704D+00 -0.532090 -1.225182 Vib (Bot) 34 0.289972D+00 -0.537644 -1.237971 Vib (Bot) 35 0.271613D+00 -0.566049 -1.303377 Vib (Bot) 36 0.269519D+00 -0.569411 -1.311117 Vib (Bot) 37 0.266366D+00 -0.574521 -1.322883 Vib (Bot) 38 0.260625D+00 -0.583984 -1.344673 Vib (Bot) 39 0.237113D+00 -0.625045 -1.439219 Vib (V=0) 0.324011D+11 10.510559 24.201457 Vib (V=0) 1 0.163385D+02 1.213211 2.793523 Vib (V=0) 2 0.841463D+01 0.925035 2.129971 Vib (V=0) 3 0.738532D+01 0.868370 1.999495 Vib (V=0) 4 0.603707D+01 0.780826 1.797919 Vib (V=0) 5 0.464264D+01 0.666765 1.535283 Vib (V=0) 6 0.422392D+01 0.625715 1.440763 Vib (V=0) 7 0.415997D+01 0.619090 1.425507 Vib (V=0) 8 0.284640D+01 0.454296 1.046054 Vib (V=0) 9 0.280523D+01 0.447968 1.031484 Vib (V=0) 10 0.246403D+01 0.391646 0.901798 Vib (V=0) 11 0.216593D+01 0.335645 0.772852 Vib (V=0) 12 0.196112D+01 0.292503 0.673513 Vib (V=0) 13 0.187960D+01 0.274065 0.631058 Vib (V=0) 14 0.174528D+01 0.241866 0.556916 Vib (V=0) 15 0.166991D+01 0.222693 0.512770 Vib (V=0) 16 0.157005D+01 0.195914 0.451108 Vib (V=0) 17 0.149595D+01 0.174918 0.402763 Vib (V=0) 18 0.139697D+01 0.145188 0.334308 Vib (V=0) 19 0.138837D+01 0.142505 0.328130 Vib (V=0) 20 0.132614D+01 0.122590 0.282274 Vib (V=0) 21 0.129831D+01 0.113380 0.261066 Vib (V=0) 22 0.128160D+01 0.107753 0.248111 Vib (V=0) 23 0.126894D+01 0.103441 0.238182 Vib (V=0) 24 0.121843D+01 0.085802 0.197566 Vib (V=0) 25 0.117914D+01 0.071564 0.164783 Vib (V=0) 26 0.116847D+01 0.067617 0.155693 Vib (V=0) 27 0.115683D+01 0.063268 0.145680 Vib (V=0) 28 0.114226D+01 0.057764 0.133007 Vib (V=0) 29 0.112503D+01 0.051165 0.117812 Vib (V=0) 30 0.111682D+01 0.047981 0.110481 Vib (V=0) 31 0.111004D+01 0.045340 0.104399 Vib (V=0) 32 0.108688D+01 0.036182 0.083313 Vib (V=0) 33 0.107988D+01 0.033376 0.076851 Vib (V=0) 34 0.107800D+01 0.032619 0.075107 Vib (V=0) 35 0.106901D+01 0.028982 0.066734 Vib (V=0) 36 0.106801D+01 0.028577 0.065801 Vib (V=0) 37 0.106653D+01 0.027971 0.064406 Vib (V=0) 38 0.106385D+01 0.026880 0.061893 Vib (V=0) 39 0.105337D+01 0.022582 0.051998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.242962D+08 7.385538 17.005830 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033747 0.000097836 0.000102430 2 9 0.000086679 0.000047437 0.000013000 3 9 0.000141420 -0.000111043 0.000069261 4 8 0.000668497 0.000003765 -0.003181047 5 1 -0.000388961 0.000783670 0.002883289 6 7 -0.000056180 -0.000109766 0.000174862 7 7 -0.000059710 0.000193415 0.000514170 8 7 -0.000275282 -0.000365131 -0.000176890 9 7 -0.000020742 0.000063447 0.000076293 10 7 0.000004942 -0.000007538 -0.000017448 11 6 -0.000226362 -0.000440285 -0.000699763 12 6 0.000381806 0.000692869 0.000084899 13 6 0.000441483 0.000099939 0.000051532 14 6 -0.000062027 -0.000694482 -0.000043068 15 6 -0.000002197 0.000016822 0.000034357 16 6 -0.000168547 -0.000301486 -0.000058294 17 6 0.000232127 -0.000103260 0.000039152 18 6 -0.000285133 0.000336613 0.000079922 19 6 -0.000199175 -0.000166494 0.000025722 20 6 0.000082340 -0.000034301 -0.000035706 21 6 0.000229513 0.000220432 0.000266967 22 6 0.000131901 0.000110516 -0.000164661 23 6 -0.000282885 -0.000388853 0.000232703 24 6 0.000041450 -0.000062580 -0.000144102 25 6 -0.000036641 0.000114553 0.000150899 26 6 -0.000061255 -0.000245089 0.000065962 27 6 -0.000074874 -0.000224595 0.000059732 28 6 0.000048956 -0.000064542 -0.000161082 29 6 0.000059479 0.000168465 -0.000047747 30 6 0.000036674 0.000261787 0.000011466 31 6 -0.000009165 0.000012001 0.000031430 32 1 0.000082592 0.000192607 0.000304709 33 1 -0.000196466 -0.000324749 0.000037298 34 1 0.000186484 0.000270303 0.000058251 35 1 0.000300834 -0.000202948 -0.000084798 36 1 -0.000260094 -0.000232010 -0.000107564 37 1 0.000245054 0.000339722 -0.000202900 38 1 0.000068995 0.000378483 0.000025795 39 1 0.000149051 0.000251178 -0.000254850 40 1 -0.000064030 -0.000376058 -0.000042531 41 1 -0.000102664 -0.000319770 0.000112930 42 1 -0.000410736 -0.000012968 -0.000091362 43 1 -0.000343404 0.000132085 0.000006784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181047 RMS 0.000444236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00007 0.00010 0.00032 0.00044 0.00065 Eigenvalues --- 0.00098 0.00134 0.00230 0.00312 0.00336 Eigenvalues --- 0.00648 0.00787 0.00812 0.01007 0.01127 Eigenvalues --- 0.01233 0.01444 0.01481 0.01520 0.01688 Eigenvalues --- 0.01836 0.02099 0.02148 0.02490 0.02752 Eigenvalues --- 0.03004 0.03170 0.03404 0.03628 0.03893 Eigenvalues --- 0.04571 0.05049 0.05285 0.05414 0.05653 Eigenvalues --- 0.05844 0.06011 0.06055 0.06505 0.06776 Eigenvalues --- 0.06940 0.07390 0.07919 0.08157 0.08498 Eigenvalues --- 0.08898 0.09457 0.09507 0.09786 0.10995 Eigenvalues --- 0.11202 0.11514 0.11989 0.12486 0.13029 Eigenvalues --- 0.13680 0.14127 0.14899 0.16068 0.16330 Eigenvalues --- 0.17189 0.18302 0.18738 0.19856 0.20013 Eigenvalues --- 0.20606 0.21827 0.22135 0.22524 0.23482 Eigenvalues --- 0.24917 0.25820 0.26160 0.26364 0.27040 Eigenvalues --- 0.28202 0.30514 0.30993 0.31212 0.33282 Eigenvalues --- 0.35696 0.38813 0.40618 0.44421 0.46433 Eigenvalues --- 0.47213 0.52160 0.54938 0.59872 0.62132 Eigenvalues --- 0.63130 0.69081 0.69905 0.73545 0.77043 Eigenvalues --- 0.77605 0.78172 0.79935 0.81814 0.82880 Eigenvalues --- 0.87575 0.88680 0.92353 0.94264 0.97448 Eigenvalues --- 0.98331 0.98796 1.00928 1.01183 1.05389 Eigenvalues --- 1.06272 1.07971 1.14622 1.16409 1.19122 Eigenvalues --- 1.26170 1.28430 1.31789 1.33374 1.33961 Eigenvalues --- 1.34029 1.53632 2.75656 Angle between quadratic step and forces= 84.44 degrees. Linear search not attempted -- first point. B after Tr= -0.004523 0.003898 -0.002689 Rot= 1.000000 -0.000087 0.000041 0.000203 Ang= -0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.11510 -0.00003 0.00000 0.00648 0.00489 3.11999 Y1 9.96954 0.00010 0.00000 0.00399 0.00423 9.97377 Z1 13.73373 0.00010 0.00000 -0.00143 -0.00212 13.73160 X2 -2.13208 0.00009 0.00000 0.00716 0.00821 -2.12387 Y2 15.18295 0.00005 0.00000 0.00620 0.00969 15.19264 Z2 7.33651 0.00001 0.00000 -0.00215 -0.00237 7.33414 X3 7.32043 0.00014 0.00000 0.00739 0.00972 7.33015 Y3 18.34759 -0.00011 0.00000 0.00862 0.00825 18.35584 Z3 7.40110 0.00007 0.00000 0.00833 0.00944 7.41054 X4 5.88395 0.00067 0.00000 0.00141 0.00048 5.88443 Y4 10.67829 0.00000 0.00000 0.00966 0.00957 10.68786 Z4 9.16180 -0.00318 0.00000 -0.00310 -0.00344 9.15836 X5 6.27077 -0.00039 0.00000 0.01591 0.01495 6.28571 Y5 10.23586 0.00078 0.00000 0.00540 0.00545 10.24130 Z5 7.40396 0.00288 0.00000 0.00761 0.00722 7.41118 X6 10.03366 -0.00006 0.00000 -0.02207 -0.02106 10.01260 Y6 14.01030 -0.00011 0.00000 -0.02086 -0.02134 13.98896 Z6 1.78110 0.00017 0.00000 -0.00603 -0.00546 1.77564 X7 8.40727 -0.00006 0.00000 0.00257 0.00227 8.40953 Y7 11.33598 0.00019 0.00000 -0.01504 -0.01538 11.32060 Z7 4.67093 0.00051 0.00000 0.01221 0.01218 4.68311 X8 9.43341 -0.00028 0.00000 -0.00495 -0.00451 9.42890 Y8 13.37929 -0.00037 0.00000 -0.00459 -0.00554 13.37375 Z8 5.82436 -0.00018 0.00000 -0.00170 -0.00128 5.82308 X9 3.85316 -0.00002 0.00000 0.00411 0.00405 3.85721 Y9 14.19825 0.00006 0.00000 0.00232 0.00186 14.20011 Z9 15.99408 0.00008 0.00000 0.00205 0.00215 15.99622 X10 -0.84583 0.00000 0.00000 -0.01080 -0.01051 -0.85634 Y10 17.72796 -0.00001 0.00000 -0.00783 -0.00867 17.71930 Z10 29.13620 -0.00002 0.00000 -0.00310 -0.00277 29.13342 X11 8.81234 -0.00023 0.00000 -0.00864 -0.00856 8.80378 Y11 11.81392 -0.00044 0.00000 -0.02541 -0.02549 11.78844 Z11 2.25368 -0.00070 0.00000 0.00775 0.00783 2.26151 X12 10.38018 0.00038 0.00000 -0.01920 -0.01799 10.36219 Y12 14.94551 0.00069 0.00000 -0.00699 -0.00801 14.93750 Z12 4.06589 0.00008 0.00000 -0.01192 -0.01116 4.05474 X13 9.33651 0.00044 0.00000 -0.00001 0.00030 9.33680 Y13 13.60354 0.00010 0.00000 0.01005 0.00866 13.61220 Z13 8.55709 0.00005 0.00000 -0.00266 -0.00221 8.55488 X14 6.67424 -0.00006 0.00000 0.00282 0.00285 6.67710 Y14 13.13481 -0.00069 0.00000 0.00609 0.00561 13.14042 Z14 9.51738 -0.00004 0.00000 0.00122 0.00137 9.51874 X15 4.57574 -0.00000 0.00000 0.00415 0.00504 4.58078 Y15 15.19078 0.00002 0.00000 0.00840 0.00881 15.19960 Z15 9.30024 0.00003 0.00000 0.00472 0.00505 9.30529 X16 1.99876 -0.00017 0.00000 0.00525 0.00584 2.00460 Y16 14.29809 -0.00030 0.00000 0.00772 0.00930 14.30738 Z16 8.62966 -0.00006 0.00000 0.00406 0.00403 8.63368 X17 0.19701 0.00023 0.00000 0.00612 0.00744 0.20445 Y17 15.95927 -0.00010 0.00000 0.00685 0.00927 15.96854 Z17 7.95041 0.00004 0.00000 0.00061 0.00072 7.95112 X18 0.65151 -0.00029 0.00000 0.00470 0.00708 0.65859 Y18 18.64498 0.00034 0.00000 0.00719 0.00937 18.65435 Z18 8.32680 0.00008 0.00000 -0.00042 0.00020 8.32700 X19 3.08211 -0.00020 0.00000 0.00473 0.00741 3.08952 Y19 19.36603 -0.00017 0.00000 0.00639 0.00760 19.37363 Z19 8.21123 0.00003 0.00000 0.00095 0.00189 8.21312 X20 5.02346 0.00008 0.00000 0.00539 0.00741 5.03086 Y20 17.78016 -0.00003 0.00000 0.00777 0.00816 17.78833 Z20 8.36538 -0.00004 0.00000 0.00466 0.00548 8.37086 X21 5.78654 0.00023 0.00000 0.00602 0.00634 5.79288 Y21 14.31187 0.00022 0.00000 0.00504 0.00452 14.31639 Z21 11.88139 0.00027 0.00000 0.00286 0.00314 11.88453 X22 4.31979 0.00013 0.00000 0.00591 0.00555 4.32535 Y22 13.03208 0.00011 0.00000 0.00410 0.00382 13.03589 Z22 13.88193 -0.00016 0.00000 0.00135 0.00128 13.88321 X23 1.89992 -0.00028 0.00000 0.00440 0.00273 1.90265 Y23 10.37316 -0.00039 0.00000 0.00080 0.00101 10.37417 Z23 16.71266 0.00023 0.00000 -0.00217 -0.00290 16.70977 X24 2.48119 0.00004 0.00000 0.00355 0.00275 2.48394 Y24 12.71660 -0.00006 0.00000 0.00025 0.00006 12.71666 Z24 17.63240 -0.00014 0.00000 -0.00048 -0.00075 17.63165 X25 1.76926 -0.00004 0.00000 0.00100 0.00043 1.76968 Y25 13.75716 0.00011 0.00000 -0.00175 -0.00208 13.75509 Z25 20.11946 0.00015 0.00000 -0.00040 -0.00055 20.11891 X26 0.73680 -0.00006 0.00000 0.00565 0.00430 0.74109 Y26 12.22976 -0.00025 0.00000 -0.00476 -0.00501 12.22475 Z26 22.01597 0.00007 0.00000 -0.00074 -0.00124 22.01473 X27 0.05788 -0.00007 0.00000 0.00258 0.00145 0.05933 Y27 13.24203 -0.00022 0.00000 -0.00624 -0.00661 13.23543 Z27 24.33359 0.00006 0.00000 -0.00153 -0.00191 24.33168 X28 0.41431 0.00005 0.00000 -0.00467 -0.00479 0.40952 Y28 15.82032 -0.00006 0.00000 -0.00526 -0.00585 15.81446 Z28 24.79710 -0.00016 0.00000 -0.00255 -0.00244 24.79465 X29 1.45795 0.00006 0.00000 -0.00875 -0.00810 1.44986 Y29 17.36133 0.00017 0.00000 -0.00250 -0.00319 17.35814 Z29 22.92055 -0.00005 0.00000 -0.00224 -0.00179 22.91876 X30 2.12764 0.00004 0.00000 -0.00589 -0.00546 2.12218 Y30 16.33140 0.00026 0.00000 -0.00093 -0.00148 16.32992 Z30 20.60685 0.00001 0.00000 -0.00153 -0.00120 20.60564 X31 -0.28275 -0.00001 0.00000 -0.00805 -0.00794 -0.29069 Y31 16.87680 0.00001 0.00000 -0.00666 -0.00739 16.86941 Z31 27.19764 0.00003 0.00000 -0.00280 -0.00257 27.19507 X32 8.20262 0.00008 0.00000 -0.00668 -0.00701 8.19561 Y32 10.52674 0.00019 0.00000 -0.03585 -0.03543 10.49131 Z32 0.79038 0.00030 0.00000 0.01754 0.01735 0.80773 X33 11.27364 -0.00020 0.00000 -0.02888 -0.02698 11.24666 Y33 16.72122 -0.00032 0.00000 -0.00074 -0.00219 16.71903 Z33 4.52932 0.00004 0.00000 -0.02165 -0.02050 4.50882 X34 1.57880 0.00019 0.00000 0.00785 0.00762 1.58641 Y34 12.29845 0.00027 0.00000 0.00813 0.00986 12.30832 Z34 8.72582 0.00006 0.00000 0.00555 0.00514 8.73095 X35 -0.88557 0.00030 0.00000 0.00573 0.00852 -0.87705 Y35 19.81448 -0.00020 0.00000 0.00676 0.00944 19.82392 Z35 9.03425 -0.00008 0.00000 -0.00056 0.00014 9.03438 X36 6.97310 -0.00026 0.00000 0.00585 0.00671 6.97980 Y36 15.78908 -0.00023 0.00000 0.00358 0.00243 15.79151 Z36 12.66951 -0.00011 0.00000 0.00328 0.00392 12.67343 X37 0.82116 0.00025 0.00000 0.00425 0.00190 0.82306 Y37 8.88593 0.00034 0.00000 0.00116 0.00165 8.88758 Z37 17.60426 -0.00020 0.00000 -0.00461 -0.00568 17.59858 X38 0.47693 0.00007 0.00000 0.01252 0.01037 0.48729 Y38 10.21999 0.00038 0.00000 -0.00455 -0.00464 10.21536 Z38 21.69947 0.00003 0.00000 -0.00094 -0.00181 21.69766 X39 -0.73837 0.00015 0.00000 0.00634 0.00460 -0.73376 Y39 12.04562 0.00025 0.00000 -0.00684 -0.00714 12.03848 Z39 25.79527 -0.00025 0.00000 -0.00144 -0.00209 25.79318 X40 1.73645 -0.00006 0.00000 -0.01473 -0.01329 1.72316 Y40 19.35945 -0.00038 0.00000 -0.00277 -0.00364 19.35581 Z40 23.28461 -0.00004 0.00000 -0.00200 -0.00117 23.28344 X41 2.93908 -0.00010 0.00000 -0.00878 -0.00776 2.93132 Y41 17.51313 -0.00032 0.00000 -0.00220 -0.00283 17.51030 Z41 19.14367 0.00011 0.00000 -0.00302 -0.00242 19.14125 X42 10.02744 -0.00041 0.00000 -0.01288 -0.01185 10.01559 Y42 15.47100 -0.00001 0.00000 0.01712 0.01537 15.48637 Z42 9.06659 -0.00009 0.00000 -0.01461 -0.01378 9.05281 X43 10.56518 -0.00034 0.00000 0.00496 0.00462 10.56980 Y43 12.16603 0.00013 0.00000 0.01994 0.01790 12.18393 Z43 9.39419 0.00001 0.00000 0.00481 0.00511 9.39930 Item Value Threshold Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.035428 0.001800 NO RMS Displacement 0.008738 0.001200 NO Predicted change in Energy=-2.437649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.211217D+01 0.536859D+01 0.179077D+02 x 0.106658D+01 0.271097D+01 0.904282D+01 y -0.143486D+01 -0.364704D+01 -0.121652D+02 z -0.112465D+01 -0.285858D+01 -0.953518D+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 0.271108D+03 0.401740D+02 0.446996D+02 aniso 0.180526D+03 0.267512D+02 0.297647D+02 xx 0.199521D+03 0.295659D+02 0.328965D+02 yx -0.312457D+01 -0.463014D+00 -0.515172D+00 yy 0.255721D+03 0.378939D+02 0.421626D+02 zx -0.629819D+02 -0.933296D+01 -0.103843D+02 zy 0.205834D+02 0.305014D+01 0.339374D+01 zz 0.358082D+03 0.530623D+02 0.590398D+02 ---------------------------------------------------------------------- Dipole orientation: 16 11.76353910 1.66513245 -12.51228483 9 5.32608501 -5.14954794 -15.29729103 9 13.94676913 -9.43323563 -12.70829717 8 11.92164079 -2.55583669 -9.16119728 1 11.25740289 -3.52737829 -7.72932451 7 12.39970517 -10.82727552 -5.39930797 7 11.90456724 -6.63109371 -5.94256474 7 13.79980767 -7.50521947 -7.42663871 7 14.46679007 0.08017603 -16.21583400 7 17.97617139 7.59310886 -27.98421075 6 11.12859337 -8.69789177 -4.77559932 6 14.05165959 -10.00629200 -7.07620519 6 15.14916556 -5.78381692 -9.08298416 6 13.30987855 -4.20794409 -10.62024268 6 11.91113382 -5.32253633 -12.96098584 6 9.22449999 -4.57736204 -13.29878632 6 7.75140756 -5.79640594 -14.97542480 6 8.92154253 -7.51938051 -16.77082120 6 11.05074587 -8.64588716 -15.97173638 6 12.39190857 -7.86744894 -13.99616899 6 14.02712059 -3.22588547 -13.12686585 6 13.52816531 -0.64413659 -14.06333754 6 12.34518073 3.67875216 -14.98627853 6 13.81873991 2.53571205 -16.77445003 6 14.71409119 3.65740803 -19.16510638 6 14.46919646 6.24431773 -19.65867800 6 15.30017535 7.26328608 -21.92322539 6 16.40849600 5.69652093 -23.74154778 6 16.67583801 3.11115716 -23.26220399 6 15.83519790 2.10925223 -20.99240970 6 17.27612012 6.74498749 -26.08944244 1 9.59327365 -8.65591404 -3.42991360 1 15.42796537 -11.13244299 -8.07808788 1 8.47535650 -3.02057269 -12.20364397 1 8.25925152 -7.51203048 -18.71816096 1 15.74489278 -3.98846374 -13.95084905 1 11.56323626 5.56529021 -14.99544057 1 13.64285811 7.49201995 -18.25608477 1 15.10670389 9.27060993 -22.29083776 1 17.53911367 1.89973776 -24.67280213 1 16.03728577 0.10777376 -20.60635731 1 16.40044574 -6.89744945 -10.27399406 1 16.27432169 -4.48557456 -7.93172975 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.211217D+01 0.536859D+01 0.179077D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.211217D+01 0.536859D+01 0.179077D+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 0.271108D+03 0.401740D+02 0.446996D+02 aniso 0.180526D+03 0.267512D+02 0.297647D+02 xx 0.193232D+03 0.286341D+02 0.318597D+02 yx 0.148973D+02 0.220756D+01 0.245624D+01 yy 0.298777D+03 0.442741D+02 0.492616D+02 zx -0.473825D+02 -0.702136D+01 -0.781232D+01 zy -0.609978D+02 -0.903894D+01 -0.100572D+02 zz 0.321315D+03 0.476139D+02 0.529776D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RwB97XD\6-31G(d,p)\C21H13F2N5O 1S1\JACOL\26-Jul-2023\0\\# p wB97XD/6-31g(d,p) nosymm freq int=ultrafi ne\\gaussian input\\0,1\S,1.648439,5.275653,7.267575\F,-1.128248,8.034 472,3.882313\F,3.873805,9.709127,3.916495\O,3.113651,5.650709,4.848216 \H,3.318346,5.416583,3.918009\N,5.309582,7.413932,0.942519\N,4.448934, 5.998743,2.47175\N,4.991946,7.080018,3.08212\N,2.039003,7.513391,8.463 702\N,-0.447594,9.381235,15.418211\C,4.663291,6.251659,1.192598\C,5.49 2953,7.908821,2.151578\C,4.940666,7.198682,4.528217\C,3.531856,6.95064 2,5.03638\C,2.421376,8.038615,4.921475\C,1.057698,7.566222,4.566619\C, 0.104255,8.44528,4.207175\C,0.344765,9.866499,4.406355\C,1.630981,10.2 4806,4.345197\C,2.658298,9.408858,4.426767\C,3.062104,7.573515,6.28736 1\C,2.285937,6.896278,7.346001\C,1.005395,5.489242,8.843959\C,1.312987 ,6.729335,9.330662\C,0.936251,7.279977,10.646759\C,0.389896,6.47171,11 .650349\C,0.030631,7.007383,12.876782\C,0.219243,8.371752,13.122059\C, 0.771515,9.187221,12.129032\C,1.125899,8.642207,10.904673\C,-0.149623, 8.930819,14.392373\H,4.340642,5.570512,0.418253\H,5.965754,8.848488,2. 396814\H,0.835463,6.508062,4.617503\H,-0.468623,10.48537,4.780718\H,3. 690005,8.355222,6.704416\H,0.43454,4.702231,9.315775\H,0.252378,5.4081 88,11.482863\H,-0.390726,6.374269,13.650269\H,0.91889,10.244578,12.321 687\H,1.555292,9.267551,10.130394\H,5.306294,8.186898,4.797834\H,5.590 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