Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_IR_opt_IR.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_IR_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96877.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= 96879. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 10-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=G D3 IOp(3/174=1000000) IOp(3/175=928000) IOp(3/176=1287000) ---------------------------------------------------------------------- 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=-13,75=-5,124=31,140=1,174=1000000,175=928000,176=1287000/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.98959 7.93265 6.65519 F -2.04845 10.78633 2.83179 F 2.36958 9.51006 -0.03331 O 1.06326 8.40186 4.43247 N 1.11616 11.12283 5.11505 N 2.08207 10.82679 6.00728 N 2.7966 12.40925 4.5548 N -0.50401 7.37163 6.47417 N 3.79034 4.33541 11.99256 C 3.06392 11.62541 5.63048 C 1.5626 12.05914 4.25426 C -0.12454 10.3935 5.1182 C -0.07626 9.16788 4.16795 C -1.36655 8.30574 4.35077 C -1.34555 7.08426 3.42706 C -1.49131 7.85926 5.77858 C -2.20446 7.26202 8.02526 C -0.87987 7.03383 7.75459 C 3.00186 4.79801 11.27576 C 0.11578 6.46931 8.67384 C -0.11957 6.40496 10.05356 C 0.82088 5.85641 10.9088 C 2.02833 5.36475 10.39536 C 2.27811 5.43445 9.01941 C 1.329 5.98184 8.17142 C 0.0366 9.65401 2.73089 C 1.16376 9.34427 1.97147 C 1.27795 9.82196 0.67498 C 0.30131 10.61255 0.08901 C -0.82781 10.92983 0.83644 C -0.9394 10.44965 2.13014 H 4.00795 11.64716 6.15735 H 0.96023 12.44548 3.4434 H 0.94431 8.01863 5.31962 H -2.23068 8.93054 4.10671 H -2.75182 7.05255 8.93289 H -1.03889 6.80613 10.4685 H 0.6343 5.81273 11.97657 H 3.21504 5.0569 8.62379 H 1.51698 6.03225 7.1047 H 1.94947 8.73979 2.40681 H 0.42979 10.96873 -0.92675 H -1.62443 11.54438 0.4319 H -0.94187 11.06091 4.83715 H -0.27991 10.05842 6.14553 H -0.44979 6.49052 3.6213 H -2.22759 6.45994 3.59203 H -1.3332 7.39813 2.38023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932650 6.655187 2 9 0 -2.048454 10.786326 2.831786 3 9 0 2.369582 9.510061 -0.033306 4 8 0 1.063259 8.401863 4.432470 5 7 0 1.116163 11.122829 5.115051 6 7 0 2.082067 10.826785 6.007279 7 7 0 2.796602 12.409254 4.554801 8 7 0 -0.504009 7.371631 6.474173 9 7 0 3.790338 4.335411 11.992563 10 6 0 3.063916 11.625411 5.630482 11 6 0 1.562600 12.059144 4.254261 12 6 0 -0.124543 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305738 4.350766 15 6 0 -1.345551 7.084256 3.427064 16 6 0 -1.491309 7.859257 5.778579 17 6 0 -2.204456 7.262018 8.025256 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001856 4.798006 11.275761 20 6 0 0.115776 6.469315 8.673839 21 6 0 -0.119570 6.404956 10.053563 22 6 0 0.820875 5.856414 10.908801 23 6 0 2.028330 5.364753 10.395357 24 6 0 2.278112 5.434452 9.019406 25 6 0 1.328998 5.981839 8.171422 26 6 0 0.036604 9.654008 2.730894 27 6 0 1.163760 9.344265 1.971467 28 6 0 1.277954 9.821955 0.674978 29 6 0 0.301310 10.612547 0.089009 30 6 0 -0.827807 10.929825 0.836439 31 6 0 -0.939404 10.449647 2.130139 32 1 0 4.007951 11.647159 6.157354 33 1 0 0.960232 12.445483 3.443399 34 1 0 0.944307 8.018627 5.319621 35 1 0 -2.230678 8.930543 4.106713 36 1 0 -2.751817 7.052552 8.932892 37 1 0 -1.038892 6.806127 10.468495 38 1 0 0.634302 5.812733 11.976570 39 1 0 3.215041 5.056898 8.623790 40 1 0 1.516982 6.032250 7.104696 41 1 0 1.949469 8.739794 2.406810 42 1 0 0.429794 10.968733 -0.926752 43 1 0 -1.624430 11.544378 0.431903 44 1 0 -0.941868 11.060915 4.837147 45 1 0 -0.279910 10.058415 6.145530 46 1 0 -0.449794 6.490516 3.621300 47 1 0 -2.227589 6.459939 3.592031 48 1 0 -1.333200 7.398125 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862880 0.000000 3 F 8.714637 5.418177 0.000000 4 O 4.646098 4.234455 4.783068 0.000000 5 N 5.422774 3.916802 5.538742 2.805775 0.000000 6 N 5.875161 5.210240 6.189111 3.065655 1.347844 7 N 7.611283 5.392332 5.444115 4.367909 2.189211 8 N 2.554531 5.226130 7.428169 2.772410 4.306235 9 N 9.348537 12.634304 13.168792 9.007108 10.025988 10 C 7.164597 5.888386 6.085663 3.978583 2.076535 11 C 6.596578 4.084509 5.052947 3.695511 1.347943 12 C 4.077575 3.013877 5.791304 2.418210 1.439193 13 C 4.024879 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987577 5.884652 2.433078 3.831968 15 C 3.720674 3.814938 5.626802 2.923918 5.021893 16 C 1.737434 4.190672 7.170052 2.938069 4.229667 17 C 1.715597 6.278313 9.534985 4.988519 5.865293 18 C 2.543126 6.299272 8.794430 4.084575 5.260348 19 C 8.189819 11.518087 12.267772 7.973492 9.028487 20 C 3.982413 7.579582 9.494217 4.756225 5.943142 21 C 4.703172 8.664356 10.843546 6.081399 6.940768 22 C 6.076482 9.888137 11.639473 6.962824 7.835168 23 C 6.764798 10.159785 11.227513 6.761022 7.865693 24 C 6.291202 9.254640 9.928270 5.596551 6.996552 25 C 4.975424 7.937379 8.991592 4.461714 5.984687 26 C 5.246047 2.374824 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637187 3.612157 28 C 7.585797 4.080052 1.338131 4.022624 4.629546 29 C 7.818348 3.615856 2.346952 4.932884 5.117174 30 C 6.893054 2.343498 3.604925 4.785202 4.703487 31 C 5.569075 1.354863 4.063583 3.674889 3.686222 32 H 7.937947 6.962792 6.750979 4.709393 3.118294 33 H 6.803113 3.489852 4.763449 4.164101 2.137323 34 H 4.155320 4.775573 5.736690 0.973682 3.115679 35 H 2.840151 2.258888 6.215946 3.351961 4.126040 36 H 2.453375 7.187439 10.614178 6.052210 6.790017 37 H 4.428950 8.670670 11.367356 6.587792 7.206770 38 H 6.778183 10.749925 12.685368 7.987556 8.689635 39 H 7.116376 9.699383 9.771938 5.778072 7.315194 40 H 4.911495 7.319244 7.985810 3.600239 5.480268 41 H 6.564640 4.511351 2.593062 2.236708 3.702408 42 H 8.854140 4.505729 2.586261 5.975898 6.082617 43 H 7.323763 2.552230 4.506329 5.753574 5.442465 44 H 4.157461 2.306817 6.090333 3.354826 2.077632 45 H 3.481522 3.826029 6.745259 2.735478 2.035653 46 H 4.211269 4.651132 5.515676 2.569158 5.112909 47 H 3.483167 4.396326 6.601537 3.912427 5.936566 48 H 4.615688 3.492190 4.898575 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340952 6.321050 0.000000 9 N 8.993317 11.022466 7.623167 0.000000 10 C 1.320533 1.357555 5.615741 9.702982 0.000000 11 C 2.204910 1.317445 5.583159 11.157965 2.082320 12 C 2.418122 3.593572 3.333821 9.964115 3.456341 13 C 3.285338 4.348503 2.954340 9.976362 4.247250 14 C 4.581773 5.849126 2.474951 10.037630 5.682156 15 C 5.693206 6.839943 3.174217 10.358633 6.702279 16 C 4.650542 6.370737 1.302456 8.884080 5.912353 17 C 5.929087 7.971742 2.304212 7.761579 7.247750 18 C 5.119835 7.256054 1.376535 6.859498 6.414666 19 C 8.059100 10.156009 6.478417 1.161681 8.859260 20 C 5.473974 7.709486 2.456998 5.391649 6.673745 21 C 6.385311 8.648239 3.727504 4.830126 7.546614 22 C 7.093667 9.338979 4.870023 3.507948 8.134692 23 C 7.006562 9.182991 5.080943 2.591387 7.935509 24 C 6.179692 8.297553 4.239230 3.512034 7.101427 25 C 5.359490 7.519672 2.858687 4.834257 6.427770 26 C 4.036586 4.305300 4.417425 11.320623 4.632349 27 C 4.396468 4.328273 5.191060 11.506950 4.711965 28 C 5.485409 4.904430 6.542946 12.825832 5.567687 29 C 6.184085 5.421986 7.205720 13.902171 6.274218 30 C 5.934271 5.399191 6.674551 13.757640 6.213871 31 C 4.929882 4.865880 5.341758 12.530832 5.446227 32 H 2.098706 2.148565 6.224010 9.357279 1.081327 33 H 3.232983 2.146807 6.088807 12.119033 3.143459 34 H 3.106947 4.826339 1.961941 8.135977 4.195029 35 H 5.080123 6.129907 3.319105 10.934098 6.133263 36 H 6.794886 8.868308 3.346603 7.716491 8.101833 37 H 6.768199 9.004322 4.069460 5.634597 7.966486 38 H 7.929009 10.162297 5.831148 3.484724 8.942208 39 H 6.435943 8.413614 4.879567 3.492870 7.219979 40 H 4.950880 6.986098 2.505176 5.651429 5.987467 41 H 4.163711 4.335486 4.943164 10.708597 4.467755 42 H 7.129582 6.142011 8.281595 14.906472 7.096981 43 H 6.733341 6.106703 7.428068 14.660756 7.000884 44 H 3.250878 3.984206 4.059851 10.900741 4.122419 45 H 2.487658 4.185904 2.716070 9.138243 3.728528 46 H 5.559357 6.814835 2.986333 9.628148 6.538357 47 H 6.593626 7.846258 3.479749 10.549787 7.670555 48 H 6.047745 6.848023 4.177153 11.314935 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762065 2.547607 1.562548 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501187 2.480221 17 C 7.171020 4.752177 4.800034 3.910668 4.681099 18 C 6.593313 4.336874 4.250169 3.666146 4.352801 19 C 10.202796 8.888164 8.893339 8.907451 9.258992 20 C 7.271324 5.300900 5.255676 4.925311 5.481084 21 C 8.272330 6.345573 6.502001 6.139203 6.773106 22 C 9.127262 7.416873 7.563707 7.334291 7.885264 23 C 9.096419 7.600759 7.594314 7.530714 7.930755 24 C 8.191771 6.751616 6.558819 6.582098 6.864916 25 C 7.234111 5.558570 5.305973 5.221482 5.556750 26 C 3.230169 2.504411 1.521249 2.531926 2.999772 27 C 3.569424 3.558453 2.528498 3.625197 3.677369 28 C 4.230521 4.694245 3.802969 4.775323 4.685270 29 C 4.586155 5.051944 4.343663 5.125006 5.128704 30 C 4.320985 4.372155 3.842951 4.418887 4.665597 31 C 3.655462 3.097691 2.557468 3.116084 3.629439 32 H 3.125898 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862225 3.513115 4.834739 5.836065 34 H 4.224104 2.612097 1.920589 2.522133 3.114205 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097515 5.711074 5.859853 4.948265 5.682669 37 H 8.542754 6.506221 6.797159 6.307361 7.053591 38 H 9.975643 8.282299 8.528563 8.268697 8.867392 39 H 8.417529 7.205644 6.898353 7.057240 7.205216 40 H 6.667122 5.065697 4.582033 4.589947 4.777634 41 H 3.818485 3.793145 2.718168 3.868246 3.826079 42 H 5.414346 6.097514 5.427263 6.178234 6.098912 43 H 5.003255 5.053276 4.690700 5.090460 5.379726 44 H 2.758365 1.091994 2.186480 2.829827 4.238527 45 H 3.312802 1.091705 2.178381 2.733831 4.167886 46 H 5.954829 4.192831 2.758012 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169763 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501763 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451849 2.422368 23 C 6.318627 5.208980 4.268149 1.429708 2.800276 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852795 6.226896 5.739581 10.265877 6.742932 27 C 4.873268 7.233878 6.554316 10.517460 7.367863 28 C 6.129253 8.526843 7.908904 11.857002 8.750579 29 C 6.570030 8.971562 8.541870 12.893613 9.534154 30 C 5.856054 8.187006 7.939919 12.698227 9.067047 31 C 4.508418 6.820098 6.580715 11.450632 7.731524 32 H 6.688313 7.830231 6.908314 8.609368 6.949230 33 H 5.700578 7.607692 7.159495 11.135440 7.986563 34 H 2.483600 4.219908 3.197894 7.076829 3.786504 35 H 2.118834 4.259066 4.327726 9.790430 5.694043 36 H 3.491324 1.080409 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728080 4.583871 2.160438 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172372 5.881475 4.629477 2.673092 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148631 41 H 4.897257 7.141838 6.286035 9.762351 6.913260 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494981 8.736936 8.632565 13.583273 9.834332 44 H 3.382129 5.117596 4.973204 9.809829 6.076315 45 H 2.537407 3.880346 3.478098 8.047432 4.408010 46 H 2.758996 4.803008 4.190970 8.565585 5.084139 47 H 2.698368 4.505258 4.412775 9.441865 5.596090 48 H 3.433132 5.713484 5.405731 10.231508 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050689 9.006035 7.897746 6.689877 27 C 8.695214 9.599928 9.356598 8.136453 7.054974 28 C 10.079028 10.984788 10.719864 9.480505 8.422931 29 C 10.824662 11.830412 11.693706 10.510585 9.371499 30 C 10.292299 11.397812 11.423680 10.334738 9.106940 31 C 8.933773 10.062866 10.147779 9.108600 7.848825 32 H 7.726420 8.140420 7.832509 7.055594 6.582485 33 H 9.019324 9.958287 9.980345 9.054458 8.016788 34 H 5.113314 5.994108 5.829344 4.705890 3.525516 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933259 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084336 41 H 8.258645 9.048285 8.672601 7.399981 6.420440 42 H 11.903662 12.898413 12.733816 11.531288 10.414147 43 H 11.011567 12.169546 12.280099 11.238605 9.978213 44 H 7.040250 8.188961 8.494824 7.714703 6.486234 45 H 5.352214 6.446494 6.739396 6.015287 4.828177 46 H 6.441302 7.424578 7.300431 6.139731 4.911870 47 H 6.796923 7.949371 8.099230 7.128069 5.817965 48 H 7.831939 8.930475 8.926181 7.808726 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428170 1.386445 0.000000 30 C 2.442105 2.787226 2.384885 1.390763 0.000000 31 C 1.395184 2.381249 2.725466 2.394184 1.384444 32 H 5.611139 5.560071 6.390673 7.185709 7.225736 33 H 3.025407 3.438831 3.827271 3.878887 3.505787 34 H 3.193729 3.607715 4.993598 5.873769 5.631552 35 H 2.748972 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596968 10.010465 9.180828 37 H 8.314902 9.137467 10.505997 11.136369 10.479787 38 H 10.029714 10.623282 12.008919 12.824321 12.346048 39 H 8.121706 8.175737 9.467929 10.592335 10.558349 40 H 5.868458 6.119171 7.467280 8.466218 8.293089 41 H 2.144731 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402540 2.144764 1.084042 2.166083 43 H 3.408503 3.871015 3.383735 2.166647 1.084404 44 H 2.715345 3.948757 4.877118 4.928625 4.004480 45 H 3.453037 4.474036 5.692960 6.109527 5.407957 46 H 3.322211 3.670067 4.771207 5.480180 5.254123 47 H 4.008766 4.737807 5.665790 5.992549 5.434387 48 H 2.662393 3.192078 3.949807 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052316 4.158301 0.000000 34 H 4.430691 4.822236 4.808068 0.000000 35 H 2.807474 7.106731 4.793401 3.518987 0.000000 36 H 7.816812 8.631830 8.543860 5.258361 5.204848 37 H 9.100182 8.215361 9.227719 5.649260 6.812178 38 H 10.996805 8.904230 10.812706 7.019761 8.936638 39 H 9.407904 7.081211 9.301172 4.984537 8.066286 40 H 7.091787 6.215270 7.405716 2.731326 5.606510 41 H 3.368343 5.172688 3.973064 3.164633 4.516601 42 H 3.389504 7.965427 4.643315 6.927122 6.047156 43 H 2.133472 8.032127 4.069592 6.551268 4.550154 44 H 2.775166 5.156291 2.734510 3.611918 2.594812 45 H 4.087953 4.572745 3.812815 2.518247 3.038810 46 H 4.258873 7.272828 6.122210 2.676366 3.059560 47 H 4.440081 8.507061 6.783143 3.933828 2.523646 48 H 3.086974 7.800566 5.644996 3.769889 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754573 4.294941 4.956054 2.478379 0.000000 41 H 8.218188 8.812499 10.093446 7.335955 5.439483 42 H 11.075726 12.220310 13.896830 11.572392 9.489731 43 H 9.680615 11.114273 13.085601 11.515854 9.207507 44 H 6.009827 7.058662 8.999949 8.225982 6.039470 45 H 4.786953 5.462734 7.270669 6.585714 4.512075 46 H 5.816202 6.879733 8.452526 6.364840 4.026445 47 H 5.399148 6.987031 8.883118 7.543828 5.152043 48 H 6.713362 8.115236 9.923418 8.071545 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953656 2.529258 0.000000 44 H 4.433280 5.925579 4.483949 0.000000 45 H 4.548288 7.165859 6.054862 1.776249 0.000000 46 H 3.505810 6.443049 6.090447 4.754889 4.373843 47 H 4.904111 6.914500 6.016787 4.936838 4.823157 48 H 3.546364 5.176248 4.590449 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087103613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712949724 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RPBE1PBE) = -1793.76755053 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13241830D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.67D+02 9.80D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.00D+01 1.18D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.01D-01 8.66D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.44D-03 7.10D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.30D-05 2.13D-04. 137 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.96D-08 6.98D-06. 47 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.38D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.97D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 907 with 147 vectors. Isotropic polarizability for W= 0.000000 278.08 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 -- -89.10547 -24.82102 -24.80104 -19.23188 -14.48668 Alpha occ. eigenvalues -- -14.43635 -14.41474 -14.40185 -14.38192 -10.33974 Alpha occ. eigenvalues -- -10.33740 -10.33314 -10.32938 -10.30799 -10.29858 Alpha occ. eigenvalues -- -10.29502 -10.29378 -10.29063 -10.28443 -10.28130 Alpha occ. eigenvalues -- -10.27835 -10.27550 -10.27501 -10.27321 -10.27099 Alpha occ. eigenvalues -- -10.26982 -10.26876 -10.26611 -10.26499 -10.25811 Alpha occ. eigenvalues -- -10.24307 -8.07421 -6.01118 -6.00755 -6.00484 Alpha occ. eigenvalues -- -1.27692 -1.26211 -1.10948 -1.07536 -1.03018 Alpha occ. eigenvalues -- -0.93723 -0.92989 -0.91433 -0.91349 -0.87236 Alpha occ. eigenvalues -- -0.85972 -0.85626 -0.83427 -0.81119 -0.80132 Alpha occ. eigenvalues -- -0.78877 -0.77003 -0.76542 -0.70298 -0.69265 Alpha occ. eigenvalues -- -0.67877 -0.66224 -0.65820 -0.64061 -0.63307 Alpha occ. eigenvalues -- -0.62485 -0.61165 -0.59115 -0.58831 -0.57186 Alpha occ. eigenvalues -- -0.56161 -0.55933 -0.55041 -0.53875 -0.52545 Alpha occ. eigenvalues -- -0.51424 -0.50802 -0.50408 -0.49583 -0.48688 Alpha occ. eigenvalues -- -0.48522 -0.48396 -0.47207 -0.46522 -0.46483 Alpha occ. eigenvalues -- -0.46140 -0.45878 -0.45190 -0.44821 -0.44530 Alpha occ. eigenvalues -- -0.43378 -0.42788 -0.42504 -0.41705 -0.40663 Alpha occ. eigenvalues -- -0.40460 -0.40165 -0.39953 -0.39172 -0.38668 Alpha occ. eigenvalues -- -0.37829 -0.37277 -0.36893 -0.36635 -0.36252 Alpha occ. eigenvalues -- -0.34482 -0.33580 -0.32857 -0.31979 -0.30805 Alpha occ. eigenvalues -- -0.30281 -0.29710 -0.29289 -0.28355 -0.28032 Alpha occ. eigenvalues -- -0.26584 -0.26068 -0.25379 Alpha virt. eigenvalues -- -0.07114 -0.04297 -0.02621 -0.02202 -0.00525 Alpha virt. eigenvalues -- -0.00202 0.02105 0.02960 0.04261 0.06977 Alpha virt. eigenvalues -- 0.07153 0.08060 0.09458 0.10183 0.10434 Alpha virt. eigenvalues -- 0.11077 0.12147 0.12870 0.13418 0.13699 Alpha virt. eigenvalues -- 0.14744 0.14792 0.15485 0.15747 0.16414 Alpha virt. eigenvalues -- 0.16681 0.16968 0.17412 0.17590 0.18093 Alpha virt. eigenvalues -- 0.18344 0.18993 0.19435 0.20244 0.21059 Alpha virt. eigenvalues -- 0.21898 0.22737 0.23132 0.23739 0.24435 Alpha virt. eigenvalues -- 0.25526 0.25955 0.26354 0.26903 0.28222 Alpha virt. eigenvalues -- 0.28502 0.29476 0.30148 0.31351 0.32373 Alpha virt. eigenvalues -- 0.32719 0.33497 0.33893 0.34817 0.36242 Alpha virt. eigenvalues -- 0.36482 0.38221 0.38720 0.40157 0.40997 Alpha virt. eigenvalues -- 0.43141 0.44092 0.44480 0.47416 0.47665 Alpha virt. eigenvalues -- 0.48846 0.49587 0.50211 0.50773 0.51528 Alpha virt. eigenvalues -- 0.52128 0.52949 0.53305 0.53774 0.53961 Alpha virt. eigenvalues -- 0.54186 0.54952 0.55438 0.55886 0.56403 Alpha virt. eigenvalues -- 0.56829 0.57391 0.57988 0.58017 0.58447 Alpha virt. eigenvalues -- 0.58665 0.59283 0.59779 0.60031 0.60476 Alpha virt. eigenvalues -- 0.60929 0.61337 0.61537 0.62273 0.62979 Alpha virt. eigenvalues -- 0.64011 0.64318 0.65448 0.65925 0.66263 Alpha virt. eigenvalues -- 0.66688 0.67691 0.68228 0.69097 0.69307 Alpha virt. eigenvalues -- 0.70215 0.71311 0.71701 0.72466 0.73686 Alpha virt. eigenvalues -- 0.73728 0.74054 0.74751 0.75384 0.76678 Alpha virt. eigenvalues -- 0.77130 0.77691 0.78493 0.78954 0.79086 Alpha virt. eigenvalues -- 0.79757 0.80078 0.80849 0.81557 0.82010 Alpha virt. eigenvalues -- 0.82266 0.82399 0.82975 0.83689 0.84017 Alpha virt. eigenvalues -- 0.84604 0.85109 0.85668 0.85709 0.86335 Alpha virt. eigenvalues -- 0.87348 0.87755 0.88280 0.88611 0.89115 Alpha virt. eigenvalues -- 0.89522 0.89683 0.90326 0.91446 0.92119 Alpha virt. eigenvalues -- 0.92722 0.92896 0.94031 0.94433 0.94720 Alpha virt. eigenvalues -- 0.96039 0.96321 0.96720 0.98080 0.98794 Alpha virt. eigenvalues -- 1.00379 1.00982 1.01738 1.02108 1.02447 Alpha virt. eigenvalues -- 1.04363 1.05730 1.07337 1.08901 1.10305 Alpha virt. eigenvalues -- 1.11154 1.11366 1.12124 1.12635 1.13742 Alpha virt. eigenvalues -- 1.14131 1.15791 1.16762 1.18100 1.18208 Alpha virt. eigenvalues -- 1.19109 1.20353 1.21130 1.21274 1.22398 Alpha virt. eigenvalues -- 1.23315 1.24143 1.25253 1.27014 1.27185 Alpha virt. eigenvalues -- 1.28442 1.29433 1.30518 1.30977 1.31458 Alpha virt. eigenvalues -- 1.33212 1.34077 1.34828 1.35813 1.36525 Alpha virt. eigenvalues -- 1.36773 1.36909 1.37720 1.37816 1.38108 Alpha virt. eigenvalues -- 1.38512 1.39687 1.40591 1.41392 1.43378 Alpha virt. eigenvalues -- 1.43817 1.44043 1.44817 1.46133 1.47383 Alpha virt. eigenvalues -- 1.47647 1.48990 1.49824 1.50892 1.51404 Alpha virt. eigenvalues -- 1.51911 1.52897 1.53367 1.54651 1.55517 Alpha virt. eigenvalues -- 1.56449 1.57043 1.60386 1.60593 1.63068 Alpha virt. eigenvalues -- 1.63561 1.66071 1.67786 1.68595 1.69731 Alpha virt. eigenvalues -- 1.70576 1.74111 1.75579 1.75693 1.76181 Alpha virt. eigenvalues -- 1.77120 1.77683 1.78287 1.79539 1.80349 Alpha virt. eigenvalues -- 1.80436 1.80907 1.82206 1.82697 1.83364 Alpha virt. eigenvalues -- 1.83720 1.84891 1.85674 1.86463 1.87188 Alpha virt. eigenvalues -- 1.87391 1.88840 1.89548 1.90322 1.91058 Alpha virt. eigenvalues -- 1.91909 1.92452 1.93474 1.94011 1.94056 Alpha virt. eigenvalues -- 1.94630 1.94739 1.95813 1.96525 1.96806 Alpha virt. eigenvalues -- 1.97197 1.97630 1.98281 1.98477 1.99463 Alpha virt. eigenvalues -- 2.00878 2.01836 2.02858 2.03836 2.05168 Alpha virt. eigenvalues -- 2.05640 2.06533 2.07029 2.07849 2.08543 Alpha virt. eigenvalues -- 2.09755 2.10376 2.10746 2.11442 2.11731 Alpha virt. eigenvalues -- 2.12452 2.13797 2.15209 2.15809 2.17083 Alpha virt. eigenvalues -- 2.17621 2.19036 2.20947 2.22938 2.23225 Alpha virt. eigenvalues -- 2.23488 2.24365 2.25917 2.26628 2.27449 Alpha virt. eigenvalues -- 2.27784 2.28931 2.29166 2.29884 2.31062 Alpha virt. eigenvalues -- 2.31658 2.32536 2.33029 2.33444 2.33784 Alpha virt. eigenvalues -- 2.35710 2.35997 2.36590 2.37134 2.37541 Alpha virt. eigenvalues -- 2.39343 2.39794 2.40502 2.41449 2.41780 Alpha virt. eigenvalues -- 2.41975 2.43665 2.44777 2.44988 2.45879 Alpha virt. eigenvalues -- 2.47947 2.48797 2.49394 2.50134 2.50525 Alpha virt. eigenvalues -- 2.51435 2.52433 2.53156 2.53735 2.54416 Alpha virt. eigenvalues -- 2.56432 2.56909 2.57887 2.58443 2.58765 Alpha virt. eigenvalues -- 2.59791 2.60376 2.63118 2.63669 2.64528 Alpha virt. eigenvalues -- 2.64834 2.65027 2.65985 2.66068 2.66318 Alpha virt. eigenvalues -- 2.67520 2.69410 2.69779 2.70340 2.71214 Alpha virt. eigenvalues -- 2.72774 2.73815 2.75423 2.76424 2.76681 Alpha virt. eigenvalues -- 2.78378 2.78660 2.80927 2.82321 2.83789 Alpha virt. eigenvalues -- 2.84750 2.84839 2.85724 2.87156 2.88606 Alpha virt. eigenvalues -- 2.90299 2.91883 2.92358 2.93987 2.95974 Alpha virt. eigenvalues -- 2.97310 2.98089 3.03182 3.04549 3.05711 Alpha virt. eigenvalues -- 3.06910 3.08071 3.09778 3.10342 3.14040 Alpha virt. eigenvalues -- 3.15394 3.18384 3.19651 3.20066 3.22766 Alpha virt. eigenvalues -- 3.23903 3.25768 3.28142 3.30028 3.34407 Alpha virt. eigenvalues -- 3.36830 3.37619 3.39213 3.40513 3.46076 Alpha virt. eigenvalues -- 3.47730 3.49314 3.50318 3.51298 3.52292 Alpha virt. eigenvalues -- 3.53333 3.59319 3.60624 3.79933 3.81000 Alpha virt. eigenvalues -- 3.84809 3.96464 4.06484 4.07992 4.08442 Alpha virt. eigenvalues -- 4.11437 4.12950 4.14412 4.16669 4.17029 Alpha virt. eigenvalues -- 4.20556 4.24456 4.27237 4.29190 4.32528 Alpha virt. eigenvalues -- 4.36476 4.40140 4.41945 4.43769 4.45515 Alpha virt. eigenvalues -- 4.47638 4.49819 4.54875 4.65397 4.66504 Alpha virt. eigenvalues -- 4.70230 4.77231 4.88824 4.92579 5.34400 Alpha virt. eigenvalues -- 5.78120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.304483 -0.000071 0.000000 -0.000445 -0.000013 -0.000004 2 F -0.000071 9.103618 0.000000 0.000018 -0.000032 -0.000001 3 F 0.000000 0.000000 9.076395 0.000000 -0.000000 -0.000000 4 O -0.000445 0.000018 0.000000 8.215232 -0.003552 0.002712 5 N -0.000013 -0.000032 -0.000000 -0.003552 6.766330 0.282443 6 N -0.000004 -0.000001 -0.000000 0.002712 0.282443 6.784082 7 N -0.000000 -0.000000 0.000000 -0.000080 -0.077222 -0.064376 8 N -0.081926 -0.000000 0.000000 -0.016100 -0.000022 -0.000041 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000404 -0.117288 0.464813 11 C 0.000000 0.000028 -0.000001 0.000977 0.357779 -0.107969 12 C 0.001496 -0.006883 0.000000 -0.060018 0.250929 -0.057022 13 C 0.001361 0.001902 -0.000033 0.237519 -0.057256 -0.002796 14 C -0.059726 -0.008006 0.000000 -0.048469 0.004281 -0.000014 15 C 0.000734 -0.000094 -0.000000 -0.006605 -0.000101 0.000000 16 C 0.308760 0.000280 -0.000000 -0.011093 0.000057 -0.000058 17 C 0.313182 -0.000000 0.000000 -0.000044 0.000000 0.000001 18 C -0.085944 0.000000 0.000000 0.000536 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-0.005269 -0.005426 -0.000185 -0.000000 0.000000 20 C -0.037020 0.002800 0.002779 -0.036184 -0.000000 -0.000000 21 C 0.371196 -0.030542 0.000520 0.004589 -0.000000 -0.000000 22 C -0.032891 0.378217 0.004060 0.000501 -0.000000 -0.000000 23 C 0.003501 -0.037333 -0.038231 0.003453 -0.000000 -0.000000 24 C 0.000524 0.004048 0.379415 -0.034097 0.000000 0.000000 25 C 0.004702 0.000535 -0.030032 0.376319 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.027463 -0.000078 27 C 0.000000 -0.000000 -0.000000 0.000000 0.370218 0.005619 28 C 0.000000 -0.000000 0.000000 0.000000 -0.033761 -0.030828 29 C -0.000000 0.000000 0.000000 -0.000000 0.005257 0.371736 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000169 -0.031996 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004547 0.003540 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000007 0.000000 34 H -0.000000 0.000000 -0.000001 0.001395 -0.000228 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.002406 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.561831 -0.004479 0.000016 -0.000145 0.000000 -0.000000 38 H -0.004479 0.531590 -0.000141 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000141 0.527758 -0.004164 0.000000 -0.000000 40 H -0.000145 0.000015 -0.004164 0.529092 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.492750 -0.000123 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000123 0.530617 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.005111 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000073 0.000046 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000009 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000153 -0.000891 0.000128 0.002741 -0.000258 2 F 0.000111 0.014569 0.000128 -0.000005 -0.000002 0.000051 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003434 -0.002326 0.012833 0.000187 0.000053 5 N 0.000000 -0.033904 -0.032806 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003022 0.006350 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000089 -0.000185 0.000000 0.000000 -0.000000 8 N 0.000000 0.000205 0.001952 0.004445 -0.000280 0.000103 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000212 -0.000134 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000396 0.004202 -0.000000 -0.000000 0.000001 12 C 0.000006 0.365737 0.377670 0.000481 -0.000071 0.000071 13 C -0.000135 -0.034785 -0.035123 -0.007106 0.004849 -0.008682 14 C -0.000000 0.001894 -0.009922 -0.034506 -0.031841 -0.030993 15 C 0.000001 -0.000141 0.000033 0.387691 0.383344 0.383930 16 C -0.000000 0.000325 0.005288 -0.009208 -0.003930 0.005953 17 C 0.000000 0.000001 -0.000126 -0.000004 -0.000101 0.000001 18 C -0.000000 -0.000015 0.000831 0.000044 -0.000028 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000010 0.000000 0.000000 26 C 0.005607 -0.008920 0.005656 -0.001830 0.000037 0.008249 27 C 0.000180 -0.000066 -0.000087 0.000479 0.000015 0.000208 28 C 0.002841 0.000006 0.000001 -0.000001 0.000001 -0.000097 29 C -0.028826 -0.000011 -0.000000 -0.000001 -0.000000 -0.000022 30 C 0.366756 0.000141 -0.000000 0.000004 0.000000 -0.000068 31 C -0.030533 -0.000738 0.000102 0.000042 0.000072 0.001326 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000818 -0.000130 -0.000000 0.000000 0.000000 34 H -0.000000 0.000121 0.002483 -0.000125 -0.000043 -0.000030 35 H 0.000003 0.000778 0.000184 0.004862 -0.003212 -0.003355 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000046 0.000002 -0.000009 42 H -0.005111 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.532129 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.547018 -0.021462 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021462 0.520726 -0.000007 -0.000003 -0.000002 46 H 0.000000 -0.000015 -0.000007 0.528971 -0.026370 -0.024085 47 H -0.000000 -0.000001 -0.000003 -0.026370 0.560839 -0.026594 48 H -0.000001 -0.000005 -0.000002 -0.024085 -0.026594 0.542075 Mulliken charges: 1 1 S 0.323723 2 F -0.302013 3 F -0.291092 4 O -0.573814 5 N -0.292097 6 N -0.266227 7 N -0.477817 8 N -0.521097 9 N -0.474770 10 C 0.193442 11 C 0.275701 12 C -0.113848 13 C 0.245250 14 C -0.176640 15 C -0.373992 16 C 0.056676 17 C -0.400062 18 C 0.277979 19 C 0.260529 20 C 0.059469 21 C -0.145594 22 C -0.110471 23 C 0.049249 24 C -0.106308 25 C -0.130855 26 C -0.057979 27 C -0.172533 28 C 0.365503 29 C -0.182189 30 C -0.179491 31 C 0.325089 32 H 0.146033 33 H 0.158933 34 H 0.353352 35 H 0.157369 36 H 0.182406 37 H 0.136096 38 H 0.160167 39 H 0.163086 40 H 0.160641 41 H 0.187913 42 H 0.157505 43 H 0.156961 44 H 0.162378 45 H 0.177682 46 H 0.163185 47 H 0.140388 48 H 0.152181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323723 2 F -0.302013 3 F -0.291092 4 O -0.220462 5 N -0.292097 6 N -0.266227 7 N -0.477817 8 N -0.521097 9 N -0.474770 10 C 0.339474 11 C 0.434634 12 C 0.226212 13 C 0.245250 14 C -0.019271 15 C 0.081762 16 C 0.056676 17 C -0.217657 18 C 0.277979 19 C 0.260529 20 C 0.059469 21 C -0.009498 22 C 0.049697 23 C 0.049249 24 C 0.056778 25 C 0.029787 26 C -0.057979 27 C 0.015380 28 C 0.365503 29 C -0.024684 30 C -0.022530 31 C 0.325089 APT charges: 1 1 S -0.133368 2 F -0.488205 3 F -0.525822 4 O -0.692733 5 N -0.272228 6 N -0.246261 7 N -0.486264 8 N -0.576782 9 N -0.389035 10 C 0.228324 11 C 0.303636 12 C 0.227835 13 C 0.487472 14 C -0.025334 15 C -0.031541 16 C 0.384489 17 C -0.092943 18 C 0.189825 19 C 0.255937 20 C 0.195645 21 C -0.136384 22 C 0.019366 23 C -0.029944 24 C 0.042868 25 C -0.142116 26 C -0.024430 27 C -0.135531 28 C 0.563202 29 C -0.087534 30 C -0.035981 31 C 0.371372 32 H 0.059058 33 H 0.077958 34 H 0.427676 35 H 0.027929 36 H 0.103686 37 H 0.050052 38 H 0.055890 39 H 0.058986 40 H 0.078458 41 H 0.128032 42 H 0.073198 43 H 0.069672 44 H 0.023890 45 H 0.009342 46 H 0.041161 47 H -0.002193 48 H -0.000331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.133368 2 F -0.488205 3 F -0.525822 4 O -0.265058 5 N -0.272228 6 N -0.246261 7 N -0.486264 8 N -0.576782 9 N -0.389035 10 C 0.287382 11 C 0.381594 12 C 0.261066 13 C 0.487472 14 C 0.002594 15 C 0.007097 16 C 0.384489 17 C 0.010744 18 C 0.189825 19 C 0.255937 20 C 0.195645 21 C -0.086331 22 C 0.075256 23 C -0.029944 24 C 0.101854 25 C -0.063658 26 C -0.024430 27 C -0.007499 28 C 0.563202 29 C -0.014336 30 C 0.033691 31 C 0.371372 Electronic spatial extent (au): = 99742.6354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1094 Y= 0.2326 Z= -2.5318 Tot= 8.4986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.7634 YY= -195.9727 ZZ= -219.2295 XY= -66.9519 XZ= -63.3944 YZ= -8.7982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8918 YY= 7.6825 ZZ= -15.5743 XY= -66.9519 XZ= -63.3944 YZ= -8.7982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -260.5997 YYY= -5017.7478 ZZZ= -3677.7318 XYY= -720.7624 XXY= -1642.7071 XXZ= -1163.7961 XZZ= -746.1670 YZZ= -1556.5364 YYZ= -1207.8356 XYZ= -391.9192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4059.8628 YYYY= -91245.8976 ZZZZ= -55483.8033 XXXY= -1952.6175 XXXZ= -2495.9035 YYYX= -8763.7388 YYYZ= -26777.0945 ZZZX= -9738.5743 ZZZY= -23650.0790 XXYY= -15755.3845 XXZZ= -10289.5927 YYZZ= -21736.0780 XXYZ= -8248.6344 YYXZ= -3609.7728 ZZXY= -4032.0168 N-N= 3.132471294972D+03 E-N=-1.046469950532D+04 KE= 1.781277922745D+03 Exact polarizability: 292.286 -40.850 197.904 36.949 -81.306 344.061 Approx polarizability: 503.575 -91.854 287.788 30.233 -94.137 475.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6706 0.0012 0.0013 0.0013 0.5914 2.3461 Low frequencies --- 12.7762 23.4470 25.9505 Diagonal vibrational polarizability: 51.4119860 68.0738990 53.4446215 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 -- 12.7502 23.4454 25.9489 Red. masses -- 8.0610 5.5481 5.7752 Frc consts -- 0.0008 0.0018 0.0023 IR Inten -- 0.1357 0.1052 0.1413 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.12 -0.06 0.01 0.08 0.01 0.03 -0.03 -0.03 2 9 0.01 0.08 0.06 -0.03 -0.05 -0.06 -0.01 -0.02 0.08 3 9 -0.06 0.03 -0.03 0.05 0.03 0.03 -0.04 0.17 -0.04 4 8 -0.04 -0.06 -0.05 -0.02 0.01 -0.00 0.03 -0.06 -0.06 5 7 0.07 -0.10 0.05 -0.05 -0.04 0.06 0.03 -0.05 -0.03 6 7 0.05 -0.18 0.04 -0.13 -0.05 0.15 0.10 -0.07 -0.11 7 7 0.15 -0.19 0.08 0.04 -0.11 0.16 -0.04 0.02 -0.08 8 7 -0.03 0.01 -0.02 -0.02 -0.03 -0.04 0.03 -0.06 -0.02 9 7 0.07 0.26 0.03 0.07 0.05 -0.08 -0.09 0.03 0.14 10 6 0.10 -0.23 0.07 -0.07 -0.09 0.20 0.06 -0.03 -0.14 11 6 0.13 -0.11 0.07 0.05 -0.08 0.07 -0.05 0.01 -0.01 12 6 0.03 -0.04 0.02 -0.06 -0.01 -0.02 0.05 -0.08 0.02 13 6 -0.02 -0.02 -0.01 -0.03 -0.01 -0.02 0.03 -0.05 -0.02 14 6 -0.04 0.02 -0.02 -0.02 -0.03 -0.03 0.03 -0.06 -0.02 15 6 -0.09 0.04 -0.06 0.01 -0.03 -0.02 0.04 -0.05 -0.03 16 6 -0.04 -0.02 -0.03 -0.02 -0.01 -0.03 0.03 -0.06 -0.03 17 6 -0.05 -0.12 -0.06 0.02 0.09 0.01 0.02 -0.01 -0.02 18 6 -0.04 -0.04 -0.04 0.00 0.03 -0.02 0.02 -0.03 -0.01 19 6 0.05 0.20 0.02 0.05 0.05 -0.07 -0.06 0.02 0.11 20 6 -0.02 0.01 -0.03 0.01 0.03 -0.03 0.00 -0.01 0.01 21 6 -0.06 -0.05 -0.03 0.10 0.19 -0.01 0.04 0.16 0.03 22 6 -0.03 0.01 -0.02 0.11 0.19 -0.02 0.02 0.17 0.06 23 6 0.03 0.13 0.00 0.04 0.04 -0.05 -0.04 0.01 0.07 24 6 0.06 0.19 0.01 -0.05 -0.13 -0.08 -0.08 -0.16 0.06 25 6 0.04 0.13 -0.00 -0.07 -0.13 -0.07 -0.05 -0.17 0.03 26 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 27 6 -0.04 0.01 -0.02 0.01 0.01 0.00 -0.01 0.05 -0.03 28 6 -0.04 0.04 -0.01 0.03 0.01 0.01 -0.03 0.12 -0.01 29 6 -0.02 0.09 0.02 0.03 -0.01 -0.01 -0.05 0.14 0.04 30 6 -0.01 0.10 0.05 0.00 -0.03 -0.04 -0.04 0.09 0.07 31 6 -0.00 0.07 0.04 -0.01 -0.03 -0.04 -0.02 0.02 0.05 32 1 0.10 -0.30 0.07 -0.11 -0.10 0.28 0.09 -0.04 -0.21 33 1 0.16 -0.05 0.08 0.13 -0.08 0.01 -0.12 0.04 0.05 34 1 -0.03 -0.04 -0.04 -0.03 -0.01 -0.01 0.06 -0.06 -0.06 35 1 -0.03 0.05 0.01 -0.03 -0.04 -0.04 0.03 -0.07 -0.02 36 1 -0.06 -0.16 -0.08 0.04 0.14 0.04 0.02 0.00 -0.01 37 1 -0.10 -0.14 -0.05 0.16 0.31 0.01 0.09 0.29 0.01 38 1 -0.06 -0.03 -0.03 0.19 0.32 -0.00 0.05 0.31 0.07 39 1 0.10 0.28 0.03 -0.11 -0.25 -0.11 -0.12 -0.29 0.07 40 1 0.07 0.17 0.01 -0.14 -0.25 -0.09 -0.08 -0.30 0.02 41 1 -0.05 -0.03 -0.05 0.01 0.02 0.02 0.00 0.04 -0.07 42 1 -0.03 0.12 0.03 0.04 -0.00 -0.01 -0.06 0.19 0.06 43 1 0.01 0.14 0.08 0.00 -0.04 -0.05 -0.05 0.10 0.11 44 1 0.07 0.01 0.03 -0.03 0.01 -0.07 0.02 -0.09 0.08 45 1 0.01 -0.05 0.01 -0.13 -0.01 -0.03 0.11 -0.11 0.02 46 1 -0.10 0.01 -0.09 0.01 -0.02 -0.01 0.04 -0.06 -0.02 47 1 -0.10 0.06 -0.06 0.01 -0.04 -0.03 0.04 -0.05 -0.05 48 1 -0.09 0.07 -0.05 0.02 -0.04 -0.03 0.06 -0.05 -0.03 4 5 6 A A A Frequencies -- 33.5611 36.2975 47.3185 Red. masses -- 8.2639 7.9783 6.8822 Frc consts -- 0.0055 0.0062 0.0091 IR Inten -- 1.1324 1.0213 0.0670 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.02 0.06 0.04 0.09 0.04 0.05 0.22 0.01 2 9 0.01 -0.04 -0.04 -0.13 -0.19 -0.08 0.06 0.01 0.07 3 9 0.20 0.08 0.20 0.09 0.29 0.05 -0.05 -0.03 -0.06 4 8 -0.09 -0.10 0.05 -0.01 0.00 -0.04 0.03 -0.09 -0.04 5 7 -0.02 -0.03 -0.05 -0.01 -0.04 -0.05 -0.02 -0.08 0.04 6 7 0.06 -0.04 -0.14 -0.05 -0.06 -0.01 0.03 -0.11 -0.03 7 7 -0.08 0.01 -0.16 0.09 -0.17 -0.06 -0.13 0.11 0.12 8 7 -0.09 -0.02 0.02 0.02 0.01 0.02 -0.03 -0.14 -0.06 9 7 0.15 0.11 -0.14 -0.06 -0.12 0.03 0.05 0.12 -0.02 10 6 0.02 -0.02 -0.20 0.01 -0.13 -0.02 -0.04 0.00 0.02 11 6 -0.10 0.01 -0.06 0.07 -0.11 -0.08 -0.12 0.05 0.13 12 6 -0.01 -0.04 0.02 -0.03 -0.00 -0.07 0.01 -0.13 0.03 13 6 -0.05 -0.05 0.04 -0.03 -0.02 -0.04 0.03 -0.08 -0.02 14 6 -0.09 0.01 0.04 -0.00 -0.05 -0.00 0.03 -0.10 -0.06 15 6 -0.16 0.02 0.02 0.03 -0.08 0.04 0.09 -0.12 -0.03 16 6 -0.09 0.00 0.04 0.02 0.01 0.02 0.00 -0.05 -0.05 17 6 -0.07 -0.00 0.05 0.05 0.13 0.05 0.02 0.21 0.02 18 6 -0.08 -0.03 0.02 0.03 0.07 0.04 -0.02 0.00 -0.02 19 6 0.10 0.07 -0.11 -0.04 -0.07 0.03 0.02 0.07 -0.02 20 6 -0.05 -0.03 -0.01 0.03 0.06 0.04 -0.04 -0.03 -0.02 21 6 0.00 -0.02 0.00 -0.04 -0.08 0.02 -0.07 -0.12 -0.03 22 6 0.05 0.01 -0.03 -0.06 -0.12 0.02 -0.06 -0.10 -0.03 23 6 0.04 0.03 -0.07 -0.01 -0.02 0.04 -0.01 0.01 -0.02 24 6 -0.02 0.00 -0.08 0.06 0.13 0.06 0.02 0.08 -0.01 25 6 -0.07 -0.02 -0.05 0.08 0.16 0.06 0.00 0.06 -0.01 26 6 0.00 -0.05 0.04 -0.04 -0.02 -0.04 0.03 -0.03 -0.00 27 6 0.05 -0.02 0.10 0.01 0.10 -0.01 -0.00 -0.05 -0.04 28 6 0.15 0.04 0.13 0.03 0.15 0.01 -0.02 -0.02 -0.03 29 6 0.19 0.07 0.10 -0.02 0.08 -0.00 -0.01 0.03 0.02 30 6 0.13 0.03 0.04 -0.08 -0.05 -0.04 0.02 0.04 0.05 31 6 0.05 -0.02 0.01 -0.09 -0.09 -0.06 0.03 0.01 0.04 32 1 0.07 -0.02 -0.28 -0.01 -0.16 0.01 -0.02 0.01 -0.01 33 1 -0.17 0.02 0.00 0.12 -0.12 -0.12 -0.18 0.10 0.20 34 1 -0.12 -0.10 0.05 0.02 0.03 -0.03 0.02 -0.13 -0.06 35 1 -0.06 0.05 0.05 -0.02 -0.08 -0.02 0.03 -0.12 -0.10 36 1 -0.06 0.00 0.06 0.05 0.19 0.07 0.03 0.36 0.07 37 1 0.01 -0.03 0.03 -0.08 -0.17 0.02 -0.11 -0.22 -0.03 38 1 0.09 0.02 -0.02 -0.11 -0.23 0.01 -0.09 -0.17 -0.04 39 1 -0.03 0.01 -0.12 0.10 0.21 0.07 0.05 0.17 -0.01 40 1 -0.11 -0.04 -0.06 0.13 0.26 0.07 0.03 0.11 -0.00 41 1 0.03 -0.03 0.13 0.05 0.16 0.00 -0.01 -0.08 -0.07 42 1 0.26 0.11 0.13 -0.02 0.13 0.01 -0.02 0.05 0.03 43 1 0.16 0.05 0.01 -0.12 -0.10 -0.05 0.03 0.08 0.09 44 1 -0.02 -0.05 0.05 -0.01 0.01 -0.11 -0.02 -0.14 0.08 45 1 0.04 -0.03 0.03 -0.07 0.03 -0.06 0.05 -0.18 0.02 46 1 -0.18 -0.02 0.01 0.03 -0.06 0.07 0.07 -0.12 0.04 47 1 -0.18 0.05 0.03 0.04 -0.09 0.05 0.07 -0.11 -0.08 48 1 -0.16 0.03 0.03 0.03 -0.11 0.03 0.16 -0.14 -0.04 7 8 9 A A A Frequencies -- 62.7034 68.4826 78.7989 Red. masses -- 7.8062 5.3562 5.9030 Frc consts -- 0.0181 0.0148 0.0216 IR Inten -- 2.2679 0.0628 0.3054 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.10 0.03 -0.00 -0.03 -0.00 -0.06 -0.03 -0.09 2 9 -0.01 -0.01 0.03 0.06 0.09 0.06 0.02 -0.05 0.11 3 9 -0.03 0.04 -0.01 -0.03 -0.05 -0.02 -0.04 0.03 -0.01 4 8 0.03 0.05 0.03 -0.02 -0.06 -0.02 0.09 0.04 0.07 5 7 0.03 0.05 -0.03 -0.04 -0.04 -0.04 0.03 0.01 0.03 6 7 -0.06 0.22 0.11 -0.11 0.14 0.10 0.04 0.04 0.02 7 7 0.10 -0.10 -0.16 -0.03 -0.08 -0.11 0.04 -0.05 -0.08 8 7 -0.01 -0.10 -0.02 -0.00 -0.01 -0.01 -0.03 0.05 0.05 9 7 0.10 0.29 0.09 -0.05 -0.12 -0.02 0.09 -0.03 -0.24 10 6 -0.01 0.12 0.03 -0.11 0.11 0.05 0.05 0.00 -0.04 11 6 0.12 -0.14 -0.19 0.00 -0.17 -0.16 0.03 -0.04 -0.03 12 6 0.02 0.05 -0.00 -0.03 -0.07 -0.01 0.03 -0.01 0.06 13 6 0.02 0.03 0.02 -0.02 -0.07 -0.02 0.06 0.00 0.05 14 6 0.03 0.02 0.02 -0.02 -0.07 -0.03 0.09 -0.06 -0.01 15 6 0.03 0.03 0.02 -0.00 -0.08 -0.01 0.26 -0.11 0.06 16 6 0.02 0.01 0.01 -0.02 -0.05 -0.02 -0.01 -0.00 -0.01 17 6 -0.02 -0.03 -0.01 0.02 0.04 0.02 -0.11 0.03 -0.03 18 6 -0.04 -0.12 -0.03 0.02 0.04 0.01 -0.09 0.06 0.04 19 6 0.03 0.11 0.05 -0.01 -0.04 -0.01 0.01 0.01 -0.13 20 6 -0.07 -0.19 -0.03 0.04 0.07 0.01 -0.09 0.06 0.04 21 6 -0.08 -0.18 -0.03 0.03 0.06 0.01 -0.05 0.05 0.05 22 6 -0.06 -0.12 -0.01 0.02 0.04 0.01 -0.02 0.04 0.01 23 6 -0.03 -0.07 0.01 0.02 0.03 0.01 -0.04 0.04 -0.05 24 6 -0.05 -0.14 0.00 0.04 0.07 0.01 -0.09 0.05 -0.05 25 6 -0.07 -0.20 -0.02 0.04 0.09 0.02 -0.11 0.06 -0.01 26 6 0.00 0.01 0.01 -0.01 -0.05 -0.01 0.05 0.01 0.06 27 6 -0.00 0.02 -0.00 -0.04 -0.09 -0.03 0.04 0.03 0.03 28 6 -0.02 0.03 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.02 29 6 -0.04 0.02 0.01 0.09 0.15 0.07 -0.08 -0.05 0.03 30 6 -0.03 0.00 0.02 0.11 0.18 0.09 -0.06 -0.07 0.06 31 6 -0.02 0.00 0.02 0.05 0.07 0.04 0.00 -0.04 0.07 32 1 -0.06 0.22 0.11 -0.15 0.23 0.13 0.06 0.01 -0.07 33 1 0.20 -0.30 -0.33 0.06 -0.32 -0.27 0.02 -0.08 -0.04 34 1 0.00 -0.01 0.00 -0.03 -0.08 -0.03 0.09 0.06 0.08 35 1 0.02 0.02 0.02 -0.02 -0.08 -0.04 0.08 -0.12 -0.12 36 1 -0.03 -0.01 -0.01 0.03 0.07 0.03 -0.15 0.03 -0.05 37 1 -0.09 -0.20 -0.04 0.03 0.05 0.01 -0.04 0.05 0.08 38 1 -0.06 -0.09 -0.01 0.01 0.02 0.01 0.02 0.03 0.01 39 1 -0.03 -0.12 0.01 0.04 0.08 0.01 -0.11 0.05 -0.09 40 1 -0.07 -0.22 -0.02 0.05 0.11 0.02 -0.16 0.07 -0.02 41 1 0.01 0.03 -0.01 -0.09 -0.18 -0.07 0.07 0.06 0.02 42 1 -0.05 0.02 0.01 0.13 0.24 0.11 -0.12 -0.07 0.02 43 1 -0.04 -0.01 0.03 0.17 0.29 0.14 -0.10 -0.11 0.07 44 1 0.01 0.03 0.01 -0.06 -0.10 0.02 0.01 -0.02 0.08 45 1 0.05 0.06 0.01 0.02 -0.08 -0.01 0.06 -0.01 0.06 46 1 0.04 0.03 0.01 -0.01 -0.08 0.01 0.26 -0.06 0.21 47 1 0.04 0.02 0.02 -0.01 -0.08 -0.03 0.27 -0.14 -0.02 48 1 0.03 0.03 0.02 0.02 -0.09 -0.02 0.38 -0.17 0.04 10 11 12 A A A Frequencies -- 87.1174 107.8187 140.3486 Red. masses -- 5.9649 5.7255 5.7599 Frc consts -- 0.0267 0.0392 0.0668 IR Inten -- 0.0802 0.0731 2.7004 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.00 -0.02 -0.04 0.02 0.06 0.00 -0.05 2 9 -0.00 -0.12 0.02 -0.01 0.00 -0.09 0.03 0.06 -0.01 3 9 0.01 0.11 -0.05 -0.01 -0.01 -0.09 0.02 0.02 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.00 -0.03 5 7 0.16 -0.08 -0.06 -0.01 0.01 -0.08 -0.05 0.01 0.04 6 7 0.10 0.09 0.06 -0.04 -0.06 -0.07 -0.04 0.01 0.03 7 7 0.02 0.18 0.12 0.02 0.06 0.10 -0.04 -0.05 -0.04 8 7 -0.02 0.04 0.03 0.03 0.11 0.11 0.05 -0.08 -0.00 9 7 0.02 -0.02 -0.07 0.16 0.07 -0.08 0.24 -0.07 -0.23 10 6 0.02 0.24 0.16 -0.03 -0.04 0.04 -0.03 -0.03 -0.02 11 6 0.10 -0.01 -0.01 0.03 0.08 0.02 -0.05 -0.03 0.00 12 6 0.16 -0.09 -0.02 -0.02 0.05 -0.13 -0.03 -0.02 0.03 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.03 0.02 0.02 -0.02 0.04 0.01 0.01 -0.02 15 6 -0.19 0.03 0.01 0.05 -0.12 0.16 -0.13 0.14 -0.18 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 0.07 -0.08 -0.03 17 6 -0.04 -0.02 0.00 -0.04 -0.03 0.04 0.02 0.05 -0.01 18 6 -0.03 0.02 0.02 -0.02 0.04 0.09 0.02 -0.01 0.02 19 6 -0.00 0.00 -0.03 0.04 -0.01 0.01 0.01 -0.02 0.06 20 6 -0.03 0.02 0.02 -0.04 -0.01 0.09 -0.03 0.00 0.09 21 6 -0.02 0.02 0.02 -0.04 -0.05 0.09 -0.06 0.01 0.09 22 6 -0.01 0.02 0.01 -0.03 -0.08 0.07 -0.08 0.01 0.13 23 6 -0.01 0.02 -0.00 -0.04 -0.08 0.05 -0.07 0.00 0.17 24 6 -0.03 0.02 -0.01 -0.07 -0.09 0.05 -0.05 -0.01 0.17 25 6 -0.03 0.03 0.01 -0.07 -0.06 0.07 -0.02 -0.01 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.04 -0.09 0.02 0.04 -0.01 27 6 0.02 -0.02 -0.05 -0.04 -0.06 -0.11 0.02 0.04 -0.01 28 6 -0.00 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.05 -0.01 -0.02 0.08 0.15 -0.02 -0.02 -0.04 -0.04 30 6 -0.05 -0.07 0.00 0.08 0.15 -0.02 -0.01 -0.03 -0.04 31 6 -0.01 -0.09 -0.00 0.01 0.03 -0.07 0.02 0.03 -0.02 32 1 -0.04 0.39 0.26 -0.05 -0.08 0.08 -0.02 -0.03 -0.05 33 1 0.13 -0.11 -0.08 0.06 0.15 0.02 -0.06 -0.04 0.00 34 1 -0.00 -0.15 -0.07 0.08 0.13 -0.00 0.02 -0.02 -0.04 35 1 0.02 0.10 0.07 -0.00 -0.07 -0.01 0.02 0.07 0.11 36 1 -0.05 -0.04 -0.00 -0.07 -0.10 0.00 0.00 0.11 -0.01 37 1 -0.01 0.02 0.03 -0.02 -0.03 0.11 -0.07 0.02 0.07 38 1 0.00 0.02 0.01 -0.02 -0.08 0.08 -0.12 0.03 0.13 39 1 -0.03 0.02 -0.02 -0.09 -0.10 0.03 -0.04 -0.02 0.20 40 1 -0.05 0.03 0.00 -0.09 -0.05 0.06 0.01 -0.03 0.14 41 1 0.05 0.00 -0.07 -0.07 -0.12 -0.13 0.03 0.06 -0.00 42 1 -0.07 0.01 -0.01 0.14 0.24 0.02 -0.04 -0.08 -0.06 43 1 -0.08 -0.09 0.02 0.13 0.23 0.01 -0.02 -0.05 -0.05 44 1 0.15 -0.08 0.03 0.01 0.06 -0.20 -0.05 -0.04 0.04 45 1 0.21 -0.09 -0.02 -0.10 0.10 -0.12 -0.02 -0.06 0.02 46 1 -0.24 -0.06 -0.05 0.05 -0.09 0.25 -0.09 0.12 -0.42 47 1 -0.24 0.12 0.05 0.06 -0.11 0.20 -0.09 0.10 -0.13 48 1 -0.22 0.05 0.01 0.08 -0.22 0.13 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 155.0161 161.2438 176.1735 Red. masses -- 8.7787 7.6879 7.5464 Frc consts -- 0.1243 0.1178 0.1380 IR Inten -- 5.4017 0.6157 1.4131 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.00 -0.02 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.29 0.08 0.09 0.26 -0.01 -0.19 0.11 -0.13 3 9 0.11 0.17 0.04 0.08 0.13 0.04 0.01 -0.12 0.24 4 8 -0.01 -0.07 -0.08 -0.02 0.01 -0.05 -0.08 -0.02 -0.10 5 7 -0.05 -0.06 0.03 0.03 -0.02 -0.05 0.14 -0.10 -0.05 6 7 -0.04 -0.01 0.04 0.00 -0.01 -0.03 0.14 0.00 -0.01 7 7 -0.08 -0.06 -0.03 0.02 0.03 0.03 0.04 0.09 0.04 8 7 0.04 0.19 0.05 -0.07 -0.16 -0.02 0.01 -0.03 -0.06 9 7 0.03 0.18 0.10 -0.02 -0.20 -0.07 0.08 0.05 -0.05 10 6 -0.06 -0.01 -0.00 -0.00 0.02 0.02 0.07 0.11 0.04 11 6 -0.08 -0.09 -0.01 0.04 0.01 -0.02 0.09 -0.04 -0.02 12 6 -0.02 -0.10 0.04 0.01 0.01 -0.04 0.08 -0.02 0.04 13 6 -0.00 -0.04 -0.03 -0.03 0.01 -0.03 -0.09 0.02 -0.00 14 6 -0.02 -0.02 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 -0.05 15 6 -0.04 -0.08 0.06 0.08 -0.12 0.14 0.17 -0.06 -0.05 16 6 -0.00 0.05 0.01 -0.04 -0.00 0.04 -0.02 -0.07 -0.05 17 6 0.05 0.09 0.04 -0.07 -0.16 -0.01 0.06 0.08 0.01 18 6 0.06 0.19 0.05 -0.08 -0.22 -0.03 0.05 0.06 -0.02 19 6 -0.01 -0.06 -0.02 0.03 0.06 0.04 -0.03 -0.03 0.02 20 6 0.05 0.11 0.02 -0.05 -0.14 -0.01 0.04 0.05 -0.01 21 6 0.03 0.00 0.01 -0.02 -0.03 0.01 -0.01 0.03 -0.01 22 6 -0.02 -0.14 -0.03 0.04 0.14 0.05 -0.06 -0.03 0.01 23 6 -0.04 -0.17 -0.06 0.07 0.17 0.08 -0.06 -0.06 0.03 24 6 -0.04 -0.12 -0.05 0.06 0.12 0.07 -0.02 -0.05 0.04 25 6 0.00 0.02 -0.01 0.00 -0.05 0.03 0.03 0.01 0.02 26 6 0.01 0.01 -0.02 -0.05 0.00 -0.05 -0.17 0.08 0.02 27 6 0.01 0.02 -0.02 -0.04 -0.01 -0.04 -0.14 0.04 0.10 28 6 0.01 -0.00 -0.03 -0.01 0.00 -0.04 -0.04 -0.02 0.10 29 6 -0.09 -0.18 -0.11 -0.05 -0.10 -0.10 0.01 -0.01 0.02 30 6 -0.06 -0.14 -0.09 -0.04 -0.06 -0.11 -0.03 0.03 -0.05 31 6 0.03 0.04 -0.02 -0.01 0.05 -0.06 -0.14 0.08 -0.04 32 1 -0.05 0.03 -0.01 -0.02 0.03 0.06 0.05 0.20 0.08 33 1 -0.10 -0.13 -0.01 0.06 0.01 -0.03 0.08 -0.09 -0.04 34 1 0.03 -0.01 -0.04 -0.02 -0.02 -0.06 -0.05 -0.05 -0.11 35 1 -0.01 -0.01 -0.05 -0.03 -0.07 -0.05 -0.08 -0.14 -0.09 36 1 0.05 0.05 0.04 -0.07 -0.17 -0.01 0.09 0.13 0.03 37 1 0.06 0.04 0.04 -0.04 -0.07 -0.02 -0.00 0.05 -0.03 38 1 -0.02 -0.19 -0.03 0.05 0.20 0.05 -0.10 -0.04 0.00 39 1 -0.07 -0.16 -0.08 0.09 0.16 0.09 -0.02 -0.07 0.07 40 1 0.00 0.07 -0.01 -0.00 -0.11 0.03 0.07 0.02 0.03 41 1 0.04 0.06 -0.01 -0.04 0.02 -0.02 -0.19 0.03 0.16 42 1 -0.14 -0.27 -0.15 -0.05 -0.15 -0.12 0.07 -0.04 0.02 43 1 -0.09 -0.18 -0.11 -0.04 -0.07 -0.13 0.01 0.04 -0.12 44 1 -0.05 -0.11 0.10 0.02 0.03 -0.03 0.10 0.04 0.14 45 1 0.03 -0.16 0.02 0.02 0.01 -0.04 0.16 -0.04 0.05 46 1 -0.08 -0.12 0.14 0.05 -0.11 0.33 0.21 0.03 0.03 47 1 -0.08 -0.02 0.05 0.05 -0.08 0.09 0.21 -0.14 -0.14 48 1 0.04 -0.14 0.04 0.24 -0.23 0.11 0.25 -0.06 -0.05 16 17 18 A A A Frequencies -- 193.5928 205.4065 226.8571 Red. masses -- 5.0254 4.3965 2.6773 Frc consts -- 0.1110 0.1093 0.0812 IR Inten -- 1.0386 4.1100 0.4881 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.02 -0.04 -0.02 -0.03 -0.07 -0.04 0.08 2 9 0.08 0.04 0.16 -0.02 0.05 -0.08 0.03 -0.02 -0.02 3 9 0.03 0.09 0.07 0.00 0.00 -0.03 -0.02 0.01 -0.09 4 8 -0.03 0.04 0.11 0.01 0.01 -0.02 -0.04 -0.01 0.05 5 7 0.02 0.04 -0.18 0.02 -0.01 0.01 0.01 0.02 -0.02 6 7 -0.07 -0.04 -0.12 0.03 0.01 0.01 0.00 0.01 -0.01 7 7 0.08 0.07 0.08 0.00 0.01 -0.00 0.03 0.01 0.00 8 7 -0.00 -0.06 -0.03 -0.05 -0.09 0.09 -0.09 -0.07 -0.04 9 7 0.01 0.02 0.00 -0.07 -0.03 0.16 0.05 0.02 0.01 10 6 -0.02 -0.02 0.04 0.01 0.02 0.00 0.01 0.00 0.00 11 6 0.11 0.11 -0.07 0.01 -0.01 0.00 0.03 0.03 -0.01 12 6 -0.04 0.12 -0.16 0.01 -0.01 0.01 -0.01 0.03 -0.01 13 6 -0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 0.01 14 6 -0.02 -0.04 -0.02 0.02 -0.04 0.01 -0.04 -0.01 -0.03 15 6 0.01 0.02 -0.11 0.05 0.06 -0.13 0.06 0.02 -0.07 16 6 -0.01 -0.08 -0.04 -0.00 -0.10 0.01 -0.10 -0.06 -0.02 17 6 0.02 0.07 0.01 -0.09 0.09 0.06 0.02 0.04 0.07 18 6 0.01 0.02 -0.00 -0.09 0.01 0.11 -0.00 0.00 0.00 19 6 -0.01 -0.01 -0.01 0.12 -0.02 -0.04 -0.00 -0.04 0.03 20 6 0.01 0.03 0.00 -0.08 -0.01 0.12 0.03 0.03 -0.00 21 6 0.00 0.01 -0.00 0.04 -0.06 0.14 0.02 0.02 0.00 22 6 -0.01 -0.02 -0.01 0.15 -0.05 0.04 -0.01 -0.02 0.01 23 6 -0.01 -0.02 -0.01 0.13 -0.01 -0.06 -0.01 -0.05 0.03 24 6 -0.01 -0.01 -0.01 -0.00 0.02 -0.08 0.01 -0.02 0.03 25 6 0.00 0.02 -0.00 -0.11 0.02 0.03 0.03 0.02 0.02 26 6 -0.03 -0.11 0.00 -0.01 0.03 -0.02 0.05 0.03 0.00 27 6 -0.05 -0.15 -0.00 -0.00 0.04 -0.02 0.07 0.07 0.00 28 6 -0.03 -0.05 0.04 0.00 0.02 -0.03 0.02 0.03 -0.03 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.05 0.00 -0.00 -0.03 30 6 -0.04 -0.04 0.07 0.01 0.02 -0.05 0.01 0.00 -0.01 31 6 -0.01 -0.05 0.06 -0.00 0.03 -0.04 0.04 0.01 -0.01 32 1 -0.07 -0.07 0.13 0.02 0.03 -0.00 0.01 -0.01 0.01 33 1 0.19 0.18 -0.10 0.00 -0.02 -0.00 0.04 0.04 -0.01 34 1 -0.08 0.05 0.11 0.05 0.04 -0.01 -0.11 -0.06 0.02 35 1 -0.03 -0.05 0.02 0.00 -0.04 0.06 -0.04 -0.02 -0.06 36 1 0.03 0.14 0.03 -0.12 0.19 0.07 0.06 0.10 0.11 37 1 0.01 0.01 0.00 0.06 -0.13 0.25 0.03 0.04 0.00 38 1 -0.01 -0.03 -0.01 0.25 -0.08 0.06 -0.03 -0.03 0.01 39 1 -0.01 -0.02 -0.01 -0.04 0.05 -0.19 0.01 -0.03 0.04 40 1 0.01 0.02 -0.00 -0.20 0.04 0.01 0.06 0.03 0.02 41 1 -0.06 -0.17 -0.01 -0.00 0.04 -0.02 0.08 0.08 -0.00 42 1 -0.02 0.01 0.09 0.01 -0.01 -0.06 -0.03 -0.04 -0.04 43 1 -0.02 0.00 0.10 0.01 0.01 -0.06 -0.01 -0.03 -0.01 44 1 0.03 0.14 -0.29 0.01 -0.01 0.03 0.01 0.04 -0.03 45 1 -0.12 0.27 -0.12 0.03 -0.03 0.01 -0.02 0.06 -0.00 46 1 0.16 0.17 -0.33 0.21 0.21 -0.39 -0.17 -0.21 0.27 47 1 0.16 -0.15 0.01 0.20 -0.13 -0.03 -0.17 0.22 -0.48 48 1 -0.24 0.10 -0.09 -0.23 0.20 -0.09 0.58 0.07 -0.05 19 20 21 A A A Frequencies -- 232.5048 257.4235 277.7089 Red. masses -- 1.6723 5.6050 7.5707 Frc consts -- 0.0533 0.2188 0.3440 IR Inten -- 0.8963 0.0649 0.9597 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.08 0.00 0.03 -0.04 -0.11 0.10 -0.11 2 9 -0.02 0.01 0.02 0.02 -0.01 0.07 0.01 -0.06 0.04 3 9 0.00 -0.02 0.06 -0.06 -0.13 -0.02 0.02 0.05 0.01 4 8 0.03 0.01 -0.02 -0.08 -0.09 -0.03 -0.12 -0.07 0.03 5 7 -0.01 0.01 -0.03 -0.01 -0.07 -0.18 0.00 -0.03 0.05 6 7 -0.03 -0.00 -0.02 -0.09 -0.07 -0.10 0.03 -0.00 0.03 7 7 0.01 0.00 0.01 -0.01 0.02 0.05 -0.04 -0.01 -0.01 8 7 0.03 -0.00 0.02 0.01 0.07 0.01 -0.07 0.23 -0.04 9 7 -0.01 -0.02 0.03 0.02 -0.04 0.03 0.15 -0.12 0.12 10 6 -0.01 -0.01 0.00 -0.09 -0.01 0.04 0.00 0.01 -0.01 11 6 0.01 0.02 -0.01 0.04 -0.02 -0.10 -0.04 -0.04 0.03 12 6 -0.01 0.01 -0.02 -0.03 -0.01 -0.07 -0.00 -0.00 0.02 13 6 0.01 -0.01 -0.00 -0.03 -0.02 -0.02 -0.04 0.03 -0.01 14 6 0.03 -0.00 -0.00 -0.03 -0.01 -0.04 -0.06 0.09 -0.08 15 6 -0.07 -0.00 0.00 -0.01 -0.06 0.04 0.14 0.09 -0.07 16 6 0.05 -0.00 -0.01 0.01 0.06 -0.01 -0.09 0.17 -0.06 17 6 -0.02 0.02 -0.03 -0.02 -0.02 -0.04 -0.08 -0.00 -0.13 18 6 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.04 0.07 -0.06 19 6 0.04 0.00 -0.01 0.05 0.01 0.03 0.15 -0.04 0.16 20 6 -0.03 -0.01 0.03 -0.01 -0.02 0.00 0.01 -0.03 -0.05 21 6 0.00 -0.02 0.03 0.01 -0.04 0.01 0.07 -0.07 -0.02 22 6 0.04 -0.01 0.01 0.03 -0.00 0.01 0.08 -0.02 0.03 23 6 0.04 0.01 -0.01 0.04 0.01 0.03 0.13 -0.03 0.14 24 6 0.00 0.01 -0.01 0.01 -0.01 0.02 0.07 -0.06 0.11 25 6 -0.03 -0.01 0.01 -0.00 -0.03 0.02 0.06 -0.08 0.06 26 6 -0.02 0.00 0.01 0.07 0.13 0.06 -0.01 -0.05 -0.02 27 6 -0.02 -0.01 0.02 0.18 0.31 0.15 -0.06 -0.15 -0.04 28 6 -0.01 -0.01 0.02 0.06 0.10 0.07 -0.02 -0.06 -0.01 29 6 -0.01 -0.01 0.02 -0.03 -0.04 0.02 0.01 0.01 0.03 30 6 -0.01 -0.00 0.02 -0.01 0.01 0.03 -0.01 -0.01 0.01 31 6 -0.02 0.00 0.02 0.04 0.07 0.05 -0.01 -0.04 -0.00 32 1 -0.02 -0.03 0.02 -0.14 0.00 0.14 0.02 0.04 -0.03 33 1 0.02 0.03 -0.02 0.11 -0.01 -0.15 -0.07 -0.06 0.04 34 1 0.06 0.02 -0.01 -0.07 -0.04 -0.01 -0.20 -0.07 0.02 35 1 0.04 0.03 0.03 -0.05 -0.04 -0.05 -0.06 0.05 -0.17 36 1 -0.05 0.04 -0.05 -0.04 -0.05 -0.06 -0.12 -0.10 -0.17 37 1 0.00 -0.05 0.06 0.00 -0.05 0.02 0.07 -0.10 -0.00 38 1 0.06 -0.01 0.02 0.03 0.01 0.01 0.01 0.03 0.02 39 1 -0.01 0.01 -0.04 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 -0.05 -0.01 0.01 -0.00 -0.05 0.02 0.14 -0.14 0.07 41 1 -0.03 -0.01 0.02 0.22 0.39 0.19 -0.09 -0.19 -0.05 42 1 -0.00 -0.00 0.02 -0.13 -0.22 -0.06 0.05 0.08 0.06 43 1 -0.01 0.00 0.01 -0.05 -0.08 -0.01 0.01 0.02 0.03 44 1 -0.01 -0.00 -0.05 -0.03 -0.02 -0.09 0.02 0.03 0.04 45 1 -0.01 0.03 -0.02 0.01 0.06 -0.04 -0.02 -0.04 0.00 46 1 -0.38 -0.35 0.32 0.11 0.09 -0.07 0.19 0.19 0.02 47 1 -0.38 0.34 -0.32 0.11 -0.18 0.22 0.20 -0.01 -0.18 48 1 0.43 -0.01 0.01 -0.23 -0.12 0.01 0.23 0.10 -0.07 22 23 24 A A A Frequencies -- 287.6336 295.4053 304.3176 Red. masses -- 6.0599 4.3178 7.1916 Frc consts -- 0.2954 0.2220 0.3924 IR Inten -- 0.3778 0.6835 4.4956 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.09 0.09 -0.03 -0.07 -0.09 0.01 0.00 -0.06 2 9 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 0.04 -0.08 3 9 0.01 0.01 0.00 -0.01 0.01 -0.03 -0.03 0.05 -0.09 4 8 0.00 -0.01 -0.02 -0.05 -0.01 0.04 0.04 0.28 0.31 5 7 0.00 -0.06 -0.03 -0.00 0.11 0.08 0.12 -0.29 -0.05 6 7 -0.01 -0.04 -0.02 0.03 0.09 0.05 0.14 -0.14 -0.03 7 7 -0.04 0.00 0.01 0.08 -0.00 -0.03 -0.14 0.05 0.02 8 7 0.07 0.18 0.07 -0.02 -0.04 -0.06 0.01 -0.01 -0.01 9 7 -0.11 -0.10 -0.08 0.01 -0.07 0.01 0.01 -0.01 0.01 10 6 -0.03 0.00 0.01 0.07 0.00 -0.02 -0.02 0.09 0.02 11 6 -0.02 -0.05 -0.02 0.03 0.08 0.05 -0.04 -0.22 -0.03 12 6 -0.00 -0.02 -0.01 0.00 0.05 0.03 -0.05 0.03 0.02 13 6 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.05 0.04 0.06 14 6 0.00 0.01 0.01 -0.04 -0.04 -0.03 -0.01 -0.01 0.00 15 6 0.10 0.11 -0.11 -0.14 -0.17 0.12 -0.11 -0.03 0.05 16 6 0.01 0.02 0.03 -0.03 -0.06 -0.05 0.01 -0.01 -0.01 17 6 0.11 0.13 0.12 0.05 0.23 0.02 0.00 0.04 -0.03 18 6 0.08 0.12 0.05 0.02 0.08 -0.02 0.00 0.01 -0.01 19 6 0.01 0.22 -0.00 0.05 0.06 0.05 0.01 0.00 0.02 20 6 -0.02 -0.11 -0.03 0.00 -0.03 -0.04 0.01 -0.00 -0.01 21 6 -0.11 -0.17 -0.06 -0.02 -0.08 -0.04 0.01 -0.01 -0.01 22 6 -0.05 0.03 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 23 6 0.03 0.22 0.00 0.05 0.07 0.04 0.01 0.00 0.01 24 6 -0.01 0.00 -0.01 0.02 -0.02 0.03 0.01 -0.01 0.01 25 6 -0.07 -0.19 -0.06 -0.00 -0.09 -0.01 0.01 -0.01 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 -0.01 -0.02 -0.01 0.02 0.02 0.01 0.02 -0.00 0.01 28 6 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 30 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 32 1 -0.04 0.04 0.03 0.10 -0.05 -0.07 -0.04 0.28 0.06 33 1 -0.02 -0.07 -0.03 0.02 0.12 0.07 -0.11 -0.35 -0.04 34 1 0.06 0.07 0.02 -0.11 -0.07 0.01 -0.09 0.22 0.27 35 1 -0.00 0.01 0.01 -0.05 -0.05 -0.04 -0.00 0.01 0.02 36 1 0.14 0.09 0.12 0.07 0.36 0.06 -0.01 0.06 -0.03 37 1 -0.17 -0.27 -0.10 -0.05 -0.14 -0.05 0.00 -0.01 -0.02 38 1 -0.06 0.03 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.01 39 1 -0.00 -0.01 0.03 0.01 -0.03 0.04 0.01 -0.01 0.01 40 1 -0.12 -0.28 -0.07 0.01 -0.14 -0.01 0.03 -0.02 0.00 41 1 -0.01 -0.03 -0.01 0.02 0.03 0.01 0.03 0.02 0.03 42 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.03 0.00 -0.00 43 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.00 44 1 0.01 -0.01 -0.01 -0.00 0.05 0.03 0.12 0.22 -0.03 45 1 -0.00 -0.01 -0.01 -0.01 0.04 0.03 -0.16 0.08 0.02 46 1 0.06 0.06 -0.05 -0.09 -0.12 0.08 -0.16 -0.11 0.07 47 1 0.06 0.11 -0.36 -0.09 -0.16 0.41 -0.16 0.05 0.10 48 1 0.30 0.25 -0.07 -0.34 -0.36 0.06 -0.10 -0.09 0.03 25 26 27 A A A Frequencies -- 321.6610 343.9853 387.3715 Red. masses -- 7.0635 8.9530 4.5484 Frc consts -- 0.4306 0.6242 0.4021 IR Inten -- 3.3383 4.3415 2.8005 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.06 0.07 -0.02 -0.00 -0.01 -0.06 -0.07 2 9 0.02 -0.05 0.11 0.19 -0.23 0.29 -0.02 -0.07 -0.02 3 9 0.05 -0.09 0.12 0.09 -0.08 0.07 0.03 0.06 -0.01 4 8 0.32 0.26 -0.19 -0.22 0.16 -0.18 -0.01 -0.01 -0.06 5 7 -0.00 -0.02 -0.04 0.05 -0.07 0.08 -0.02 -0.03 -0.09 6 7 -0.02 -0.03 -0.03 0.10 0.00 0.06 -0.08 -0.06 -0.07 7 7 -0.01 0.00 0.02 -0.04 0.01 -0.03 -0.03 -0.00 0.04 8 7 -0.11 0.02 -0.05 0.04 -0.07 -0.02 -0.02 -0.14 -0.03 9 7 0.06 -0.04 0.03 -0.03 0.02 0.00 0.01 0.01 -0.00 10 6 -0.02 -0.01 0.01 0.04 0.06 -0.01 -0.07 -0.03 0.03 11 6 0.00 -0.02 -0.02 -0.03 -0.07 0.05 -0.00 -0.02 -0.07 12 6 0.03 -0.06 -0.02 -0.06 0.11 0.01 0.03 -0.05 0.08 13 6 0.10 -0.00 -0.06 -0.21 0.16 -0.11 0.01 0.06 0.03 14 6 0.07 -0.03 -0.03 -0.13 0.03 -0.02 0.01 0.17 0.11 15 6 -0.10 -0.03 -0.03 0.01 -0.02 0.05 0.07 0.17 0.20 16 6 -0.11 0.01 -0.02 0.04 -0.03 -0.01 0.02 0.02 0.03 17 6 -0.03 0.06 0.04 0.03 -0.01 0.00 0.01 0.16 0.03 18 6 -0.04 0.02 -0.02 0.02 -0.03 0.00 -0.02 -0.03 -0.00 19 6 0.03 -0.02 0.07 0.01 -0.00 -0.05 -0.02 -0.03 0.01 20 6 0.02 -0.00 -0.06 -0.04 0.01 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.01 -0.06 -0.02 0.00 0.07 0.01 0.01 -0.03 22 6 0.00 -0.00 -0.02 0.01 -0.01 0.03 0.01 0.03 -0.01 23 6 0.03 -0.01 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.04 -0.03 0.02 -0.03 0.01 0.00 0.01 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 0.03 0.02 -0.01 26 6 -0.00 0.02 -0.03 -0.02 0.06 -0.12 0.03 0.06 0.03 27 6 -0.01 0.04 -0.02 -0.00 0.02 -0.05 -0.02 -0.06 -0.02 28 6 -0.00 0.02 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.03 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.02 -0.08 -0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 0.05 0.06 0.02 31 6 -0.03 0.00 0.01 0.01 0.02 -0.09 0.05 0.08 0.03 32 1 -0.04 -0.00 0.03 0.06 0.13 -0.05 -0.11 -0.03 0.08 33 1 0.02 -0.02 -0.04 -0.09 -0.13 0.06 0.05 -0.02 -0.10 34 1 0.50 0.26 -0.18 -0.09 0.18 -0.15 0.03 -0.05 -0.08 35 1 0.15 0.06 -0.09 -0.25 -0.12 0.06 0.01 0.19 0.15 36 1 0.02 0.08 0.08 0.04 0.02 0.01 0.02 0.30 0.07 37 1 0.02 -0.01 -0.06 -0.01 -0.01 0.10 0.01 0.01 -0.04 38 1 -0.05 0.02 -0.02 0.06 -0.03 0.04 0.00 0.06 -0.01 39 1 0.03 -0.02 0.05 -0.04 0.02 -0.06 0.02 0.01 0.02 40 1 0.09 -0.05 0.01 -0.11 0.06 0.02 0.06 0.04 -0.00 41 1 0.01 0.06 -0.03 -0.01 0.02 -0.04 -0.04 -0.09 -0.02 42 1 -0.04 0.03 -0.01 0.03 0.02 -0.07 -0.03 -0.11 -0.04 43 1 -0.02 0.01 -0.00 -0.00 0.06 -0.14 0.06 0.07 0.02 44 1 -0.02 -0.09 0.05 0.06 0.29 0.09 -0.09 -0.11 0.28 45 1 0.10 -0.12 -0.03 -0.13 0.01 -0.04 0.27 -0.14 0.09 46 1 -0.10 -0.08 -0.17 -0.00 0.02 0.20 0.10 0.25 0.28 47 1 -0.11 0.01 0.10 0.01 -0.03 -0.02 0.11 0.12 0.21 48 1 -0.26 -0.04 -0.04 0.13 -0.09 0.02 0.10 0.09 0.17 28 29 30 A A A Frequencies -- 395.7743 406.8324 409.0345 Red. masses -- 5.8043 5.1622 2.9836 Frc consts -- 0.5357 0.5034 0.2941 IR Inten -- 2.6951 5.6577 0.0014 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.01 2 9 -0.06 -0.13 -0.05 0.05 -0.05 -0.00 -0.01 0.00 -0.00 3 9 0.06 0.11 0.03 0.04 -0.09 0.22 -0.00 0.01 -0.01 4 8 -0.01 0.04 0.04 0.02 -0.13 0.17 0.00 0.00 -0.01 5 7 0.00 0.02 -0.02 0.01 -0.02 0.04 0.00 0.00 0.00 6 7 -0.00 0.02 -0.01 0.02 -0.01 0.03 0.00 0.00 0.00 7 7 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.00 0.00 -0.00 8 7 0.01 0.08 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 9 7 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 10 6 0.02 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 11 6 0.03 0.03 -0.01 -0.03 -0.03 0.02 0.00 0.00 0.00 12 6 -0.01 -0.02 0.06 -0.00 0.03 -0.11 -0.00 0.00 -0.00 13 6 -0.03 -0.00 -0.00 0.09 -0.06 0.02 -0.00 -0.00 -0.00 14 6 -0.02 -0.10 -0.08 0.06 0.02 0.03 -0.00 -0.01 -0.00 15 6 -0.06 -0.13 -0.09 0.02 0.04 0.03 -0.00 -0.01 -0.01 16 6 -0.01 -0.01 -0.03 0.01 0.01 0.02 -0.00 0.00 0.00 17 6 0.00 -0.10 -0.02 -0.02 0.05 0.03 0.00 -0.01 -0.00 18 6 0.02 0.02 -0.00 -0.02 -0.01 0.03 0.00 -0.00 -0.00 19 6 0.02 0.02 -0.01 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 20 6 -0.01 0.02 0.02 0.02 -0.03 -0.03 0.00 0.00 -0.00 21 6 -0.01 -0.00 0.03 0.01 -0.01 -0.04 -0.09 -0.19 -0.02 22 6 -0.00 -0.03 0.01 0.00 0.03 -0.01 0.09 0.19 0.02 23 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 24 6 -0.02 0.00 -0.01 0.02 -0.01 0.00 -0.09 -0.19 -0.02 25 6 -0.03 -0.01 0.01 0.04 0.01 -0.02 0.09 0.19 0.02 26 6 0.05 0.10 0.03 0.03 -0.01 -0.01 -0.00 -0.00 0.00 27 6 -0.02 -0.04 -0.02 -0.06 0.11 -0.13 0.00 -0.00 0.01 28 6 -0.09 -0.16 -0.07 -0.12 0.09 -0.14 0.00 -0.01 0.01 29 6 -0.12 -0.23 -0.10 -0.12 0.07 -0.20 0.00 -0.01 0.01 30 6 0.12 0.22 0.08 -0.02 0.10 -0.02 0.00 0.00 0.01 31 6 0.13 0.23 0.09 0.06 0.04 -0.02 -0.00 0.00 0.00 32 1 0.01 -0.02 0.01 0.01 0.03 -0.04 0.00 0.00 -0.00 33 1 0.06 0.05 -0.02 -0.07 -0.05 0.04 -0.00 0.00 0.00 34 1 -0.05 0.01 0.02 -0.17 -0.17 0.14 0.00 0.00 -0.01 35 1 -0.03 -0.13 -0.10 0.09 0.06 0.03 -0.00 -0.01 -0.01 36 1 0.01 -0.18 -0.04 -0.04 0.08 0.02 0.00 0.02 0.01 37 1 -0.01 -0.01 0.04 0.00 -0.00 -0.06 -0.20 -0.42 -0.05 38 1 0.00 -0.06 0.01 -0.00 0.06 -0.01 0.18 0.40 0.05 39 1 -0.02 -0.00 -0.02 0.03 -0.01 0.03 -0.19 -0.41 -0.05 40 1 -0.06 -0.03 0.01 0.08 0.02 -0.01 0.18 0.40 0.05 41 1 -0.02 -0.02 -0.00 0.04 0.14 -0.27 0.00 -0.00 0.01 42 1 -0.20 -0.39 -0.17 -0.22 0.07 -0.22 0.00 -0.01 0.01 43 1 0.17 0.29 0.10 -0.08 0.11 0.11 0.01 0.00 0.00 44 1 -0.06 -0.03 0.18 0.12 0.05 -0.41 0.00 0.01 -0.01 45 1 0.14 -0.07 0.06 -0.30 0.19 -0.11 -0.01 0.01 -0.00 46 1 -0.08 -0.17 -0.14 0.02 0.03 -0.00 -0.00 -0.01 -0.01 47 1 -0.08 -0.09 -0.06 0.01 0.05 0.03 -0.00 -0.01 -0.01 48 1 -0.11 -0.12 -0.09 0.00 0.06 0.03 -0.00 -0.00 -0.01 31 32 33 A A A Frequencies -- 413.5204 439.1461 466.6659 Red. masses -- 2.5568 5.2463 11.6291 Frc consts -- 0.2576 0.5961 1.4921 IR Inten -- 3.3041 2.2764 1.8373 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.00 0.00 0.02 -0.06 0.01 -0.02 0.01 2 9 0.06 -0.02 0.01 0.02 -0.01 0.02 -0.33 0.08 0.24 3 9 0.00 -0.04 0.04 0.00 0.02 -0.04 0.37 -0.13 -0.19 4 8 -0.02 0.04 0.12 -0.06 0.02 -0.03 -0.02 -0.03 0.14 5 7 -0.02 0.03 -0.07 0.00 0.02 0.00 -0.00 -0.00 0.00 6 7 -0.06 0.00 -0.06 0.01 0.02 0.00 -0.00 -0.00 0.00 7 7 0.04 0.01 0.03 0.03 0.01 -0.00 -0.00 -0.00 -0.00 8 7 0.01 0.03 0.00 0.01 0.07 0.23 -0.00 0.02 -0.00 9 7 -0.01 -0.01 -0.00 0.03 0.06 -0.04 0.01 0.03 0.00 10 6 -0.02 -0.03 0.02 0.02 0.01 0.00 -0.00 -0.01 -0.00 11 6 0.04 0.05 -0.04 0.02 0.02 0.00 -0.01 0.00 0.00 12 6 0.04 -0.10 0.15 -0.02 -0.00 0.04 0.02 -0.02 -0.02 13 6 -0.02 0.01 0.03 -0.08 0.00 0.00 0.05 -0.00 -0.04 14 6 -0.02 -0.02 -0.02 0.00 -0.12 0.06 0.02 0.02 -0.03 15 6 -0.02 -0.03 -0.02 -0.01 -0.04 -0.08 -0.00 -0.01 -0.01 16 6 -0.00 -0.00 -0.01 0.06 -0.06 0.09 0.00 0.04 -0.01 17 6 0.00 -0.03 -0.01 -0.13 0.08 0.09 0.02 0.03 0.02 18 6 0.01 0.01 0.00 -0.11 -0.02 0.14 0.01 -0.01 -0.01 19 6 0.01 0.02 -0.00 -0.16 -0.10 0.06 -0.03 -0.07 -0.02 20 6 0.00 0.01 0.01 0.04 -0.17 -0.10 -0.04 -0.07 0.00 21 6 -0.01 -0.01 0.01 0.06 0.00 -0.13 -0.01 -0.01 0.02 22 6 0.00 -0.00 0.00 0.01 0.10 -0.05 0.02 0.04 0.02 23 6 0.00 0.01 -0.00 -0.05 -0.04 -0.00 -0.01 -0.02 -0.00 24 6 -0.01 -0.01 -0.00 0.12 0.05 0.02 0.01 0.05 0.01 25 6 -0.00 0.00 0.00 0.14 -0.04 -0.08 -0.01 -0.01 0.01 26 6 0.00 0.01 -0.00 -0.04 -0.01 -0.02 -0.06 0.08 -0.07 27 6 -0.05 0.01 -0.06 0.01 0.02 0.03 -0.05 0.09 -0.19 28 6 -0.02 0.06 -0.04 0.02 -0.02 0.01 0.25 -0.02 -0.25 29 6 0.02 0.11 -0.06 0.02 -0.03 -0.01 0.05 -0.02 0.01 30 6 -0.04 -0.04 -0.08 0.02 0.03 -0.03 -0.00 -0.07 0.11 31 6 -0.00 -0.03 -0.05 -0.01 0.01 -0.03 -0.25 0.09 0.17 32 1 -0.04 -0.08 0.06 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 33 1 0.11 0.10 -0.06 0.03 0.03 0.00 -0.01 0.00 0.01 34 1 -0.13 -0.02 0.09 0.13 0.26 0.09 -0.27 -0.15 0.06 35 1 -0.02 -0.03 -0.02 -0.06 -0.17 0.11 0.02 0.02 -0.04 36 1 -0.00 -0.06 -0.02 -0.27 0.08 0.01 0.03 0.03 0.02 37 1 -0.01 -0.03 0.01 0.07 0.13 -0.22 0.01 0.03 0.02 38 1 0.00 -0.01 0.00 0.00 0.24 -0.04 0.06 0.09 0.02 39 1 -0.02 -0.03 -0.01 0.20 0.14 0.13 0.04 0.11 0.01 40 1 -0.01 0.00 0.00 0.23 0.02 -0.06 -0.00 0.03 0.01 41 1 -0.04 -0.03 -0.11 0.01 0.05 0.07 -0.17 0.04 -0.04 42 1 0.04 0.16 -0.03 0.04 -0.06 -0.02 -0.24 0.13 0.02 43 1 -0.08 -0.09 -0.06 0.06 0.06 -0.04 0.08 -0.08 -0.10 44 1 -0.17 -0.18 0.56 -0.04 0.01 0.15 -0.01 -0.03 0.03 45 1 0.49 -0.31 0.15 0.08 -0.05 0.04 0.05 -0.08 -0.04 46 1 -0.03 -0.04 -0.02 -0.05 -0.12 -0.16 -0.01 -0.01 -0.01 47 1 -0.03 -0.01 -0.02 -0.06 -0.01 -0.19 -0.01 0.01 0.02 48 1 -0.01 -0.02 -0.02 0.01 0.12 -0.03 -0.02 -0.03 -0.02 34 35 36 A A A Frequencies -- 471.2423 482.6450 537.9873 Red. masses -- 5.7106 3.3371 3.9028 Frc consts -- 0.7472 0.4580 0.6655 IR Inten -- 2.5135 3.5900 30.2778 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.05 -0.01 0.01 -0.00 0.08 -0.02 0.03 2 9 -0.02 0.01 0.04 -0.02 -0.04 -0.01 -0.00 0.02 -0.05 3 9 0.05 -0.01 -0.04 -0.00 -0.01 -0.01 0.04 -0.03 0.01 4 8 -0.02 -0.00 -0.01 -0.01 -0.03 -0.04 -0.04 -0.01 -0.07 5 7 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.08 -0.01 -0.01 0.04 0.03 0.00 0.00 9 7 -0.04 -0.10 -0.05 -0.01 -0.01 -0.02 0.12 -0.07 0.10 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.03 0.06 -0.00 -0.03 0.03 0.05 13 6 -0.02 -0.01 0.01 0.02 0.03 0.02 -0.04 -0.00 0.06 14 6 0.01 -0.02 0.09 0.03 -0.03 -0.01 -0.07 -0.02 0.03 15 6 0.01 0.04 0.03 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.01 -0.09 0.05 0.01 -0.02 0.01 0.01 -0.07 -0.01 17 6 -0.11 -0.09 -0.01 -0.04 -0.02 0.02 -0.03 -0.01 0.02 18 6 -0.04 0.03 0.09 -0.02 0.00 0.04 -0.05 0.04 -0.04 19 6 0.06 0.29 0.09 -0.01 0.05 0.02 0.09 -0.06 0.11 20 6 0.17 0.24 -0.01 0.04 0.02 -0.00 -0.10 0.06 -0.09 21 6 0.05 0.04 -0.06 0.02 0.01 -0.02 -0.06 0.03 -0.12 22 6 -0.08 -0.16 -0.06 -0.01 -0.02 -0.01 -0.03 0.03 -0.12 23 6 0.02 0.06 0.01 -0.00 0.01 -0.00 0.04 -0.02 0.03 24 6 -0.02 -0.19 -0.02 0.01 -0.03 -0.00 -0.10 0.05 -0.02 25 6 0.10 0.02 -0.04 0.03 -0.00 -0.01 -0.11 0.06 -0.04 26 6 -0.06 -0.04 -0.03 0.10 0.18 0.08 0.04 -0.03 0.07 27 6 0.01 0.06 -0.01 -0.07 -0.13 -0.05 -0.01 0.02 -0.06 28 6 0.03 -0.02 -0.04 0.04 0.07 0.03 -0.01 0.03 -0.07 29 6 0.00 -0.03 -0.03 0.05 0.08 0.03 -0.03 0.04 -0.03 30 6 0.03 0.04 0.01 -0.08 -0.14 -0.06 0.02 -0.06 0.09 31 6 -0.06 -0.03 -0.01 0.11 0.19 0.08 0.05 -0.05 0.08 32 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.01 0.01 33 1 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.02 -0.02 -0.02 34 1 0.08 0.09 0.04 -0.03 -0.11 -0.08 0.42 0.54 0.22 35 1 -0.02 -0.03 0.15 0.02 -0.05 -0.01 -0.09 -0.03 0.06 36 1 -0.19 -0.07 -0.05 -0.06 -0.01 0.01 -0.02 -0.05 0.02 37 1 -0.03 -0.09 -0.12 0.00 -0.01 -0.04 -0.04 0.02 -0.07 38 1 -0.21 -0.37 -0.09 -0.03 -0.05 -0.01 -0.13 0.08 -0.14 39 1 -0.11 -0.43 -0.00 0.00 -0.06 0.01 -0.13 0.07 -0.13 40 1 0.06 -0.13 -0.05 0.03 -0.02 -0.01 -0.08 0.02 -0.04 41 1 0.04 0.14 0.05 -0.24 -0.44 -0.18 0.05 0.02 -0.15 42 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.15 0.12 -0.02 43 1 0.10 0.14 0.02 -0.27 -0.49 -0.21 -0.04 -0.08 0.19 44 1 -0.00 0.00 0.02 0.04 0.08 -0.15 -0.01 0.04 0.01 45 1 0.01 -0.01 0.01 -0.16 0.17 0.01 -0.05 0.10 0.07 46 1 0.01 0.03 0.01 -0.03 -0.08 -0.06 0.02 0.05 0.06 47 1 0.01 0.03 -0.03 -0.03 -0.01 0.04 0.02 -0.04 -0.03 48 1 0.04 0.12 0.06 -0.07 -0.05 -0.02 0.03 0.01 0.02 37 38 39 A A A Frequencies -- 545.4347 567.4753 571.0056 Red. masses -- 4.8220 5.6904 3.3416 Frc consts -- 0.8452 1.0797 0.6419 IR Inten -- 15.6142 10.5537 1.7922 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.05 -0.04 0.00 -0.01 -0.01 0.02 -0.03 0.01 2 9 -0.00 0.04 -0.09 -0.00 -0.00 0.00 0.01 0.02 -0.03 3 9 0.06 -0.03 0.02 -0.00 -0.00 -0.00 0.02 0.00 0.02 4 8 -0.04 0.02 -0.11 -0.01 -0.01 0.01 -0.02 0.02 -0.04 5 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.02 7 7 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 8 7 0.02 0.02 -0.03 0.00 0.02 0.02 -0.02 0.02 0.01 9 7 -0.11 0.08 -0.08 -0.09 -0.04 0.09 -0.02 -0.07 -0.04 10 6 0.00 0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 11 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 12 6 -0.05 0.06 0.08 0.00 -0.02 -0.01 -0.02 0.05 0.05 13 6 -0.06 0.01 0.07 -0.01 -0.02 -0.01 0.01 0.05 0.01 14 6 -0.09 -0.01 0.02 -0.01 -0.01 0.01 0.03 0.01 -0.06 15 6 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.04 -0.04 16 6 -0.03 -0.06 -0.01 0.01 0.02 0.02 0.02 0.08 0.00 17 6 0.05 -0.01 -0.07 -0.01 0.04 0.03 -0.00 0.04 0.04 18 6 0.07 -0.00 0.00 -0.02 -0.05 -0.01 -0.03 -0.05 0.00 19 6 -0.08 0.01 -0.13 0.36 0.09 -0.32 0.02 0.22 0.12 20 6 0.09 -0.05 0.08 0.02 -0.10 -0.10 -0.07 -0.11 0.01 21 6 0.04 -0.05 0.11 0.07 0.04 -0.06 0.01 0.06 0.03 22 6 0.03 -0.01 0.12 -0.11 -0.01 0.15 0.02 -0.04 -0.04 23 6 -0.03 0.04 -0.02 -0.14 -0.11 0.09 -0.05 -0.17 -0.05 24 6 0.09 -0.03 0.03 -0.15 0.01 0.13 0.02 -0.04 -0.04 25 6 0.09 -0.06 0.04 0.07 0.05 -0.06 0.02 0.06 0.03 26 6 0.07 -0.05 0.09 -0.01 -0.01 -0.01 0.06 0.03 0.03 27 6 0.01 0.03 -0.08 -0.00 -0.01 -0.00 0.03 0.01 -0.01 28 6 -0.03 0.02 -0.10 0.02 0.03 0.01 -0.06 -0.08 -0.06 29 6 -0.06 0.06 -0.03 -0.00 -0.01 -0.00 -0.02 0.03 0.02 30 6 0.03 -0.09 0.15 -0.00 0.00 -0.01 -0.00 -0.03 0.05 31 6 0.07 -0.11 0.11 0.01 0.03 0.01 -0.01 -0.09 0.01 32 1 -0.00 0.02 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.01 33 1 0.03 -0.03 -0.04 -0.00 0.01 0.01 0.01 -0.03 -0.03 34 1 0.35 0.38 0.09 0.13 0.26 0.14 -0.22 -0.40 -0.24 35 1 -0.10 -0.03 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.09 36 1 0.05 -0.03 -0.07 -0.02 0.04 0.02 -0.01 0.06 0.04 37 1 0.01 -0.07 0.06 0.13 0.29 -0.18 0.15 0.31 0.09 38 1 0.12 -0.07 0.13 -0.16 0.24 0.15 0.17 0.18 -0.01 39 1 0.11 -0.07 0.12 -0.03 0.14 0.28 0.11 0.20 -0.05 40 1 0.04 -0.07 0.03 0.29 0.18 -0.01 0.10 0.34 0.06 41 1 0.10 0.06 -0.20 -0.02 -0.04 -0.01 0.10 0.10 -0.01 42 1 -0.22 0.20 0.00 -0.02 -0.06 -0.02 0.02 0.22 0.09 43 1 -0.04 -0.07 0.33 -0.02 -0.04 -0.03 0.03 0.08 0.16 44 1 -0.02 0.07 0.04 -0.01 -0.03 0.00 -0.01 0.07 0.05 45 1 -0.05 0.12 0.10 0.01 -0.03 -0.02 -0.00 0.05 0.05 46 1 0.02 0.06 0.07 0.00 0.01 -0.01 -0.03 -0.09 -0.07 47 1 0.02 -0.06 -0.03 0.00 -0.01 -0.04 -0.03 0.00 0.02 48 1 0.03 -0.01 0.00 0.01 0.03 0.00 -0.04 -0.08 -0.05 40 41 42 A A A Frequencies -- 572.8318 586.1245 589.4293 Red. masses -- 2.5656 2.5503 2.9923 Frc consts -- 0.4960 0.5162 0.6125 IR Inten -- 31.4903 86.2330 40.1477 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.00 -0.06 0.02 0.01 0.05 -0.03 0.02 2 9 -0.02 -0.00 -0.02 0.01 -0.02 0.07 -0.01 0.02 -0.01 3 9 -0.02 -0.02 0.01 -0.00 0.03 -0.03 0.00 0.01 0.04 4 8 -0.02 0.02 0.05 0.01 -0.11 0.02 -0.05 -0.04 0.03 5 7 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 6 7 0.00 0.03 0.03 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 7 7 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 8 7 0.00 -0.00 -0.02 0.05 0.01 -0.04 -0.08 -0.03 0.02 9 7 -0.01 -0.02 -0.04 -0.00 -0.02 -0.01 -0.01 0.03 -0.01 10 6 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 11 6 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 12 6 0.04 -0.10 -0.09 -0.00 0.02 0.04 0.03 -0.02 -0.04 13 6 -0.02 -0.04 -0.09 0.04 -0.01 0.08 0.04 0.06 -0.08 14 6 -0.07 0.03 -0.02 0.03 -0.02 0.03 0.02 0.07 -0.13 15 6 0.00 0.03 0.01 -0.00 -0.00 0.01 -0.01 -0.03 -0.04 16 6 -0.00 0.03 -0.01 0.00 -0.08 -0.02 0.02 0.10 -0.04 17 6 0.02 0.02 0.00 0.05 0.00 -0.05 -0.05 0.01 0.07 18 6 -0.00 -0.04 -0.02 0.04 0.01 -0.04 -0.06 -0.05 0.03 19 6 -0.04 0.11 0.09 -0.00 0.06 0.03 -0.03 -0.04 -0.03 20 6 -0.03 -0.05 0.03 -0.03 -0.04 0.01 0.05 0.05 0.00 21 6 0.00 0.02 0.04 -0.02 0.01 0.02 0.04 -0.01 0.00 22 6 0.03 -0.03 -0.02 0.01 -0.00 -0.02 -0.00 -0.02 0.04 23 6 -0.01 -0.07 -0.04 -0.01 -0.06 -0.02 0.01 0.07 0.02 24 6 0.04 -0.03 -0.03 0.02 -0.01 -0.01 -0.00 -0.01 0.01 25 6 0.01 0.02 0.03 -0.01 0.01 0.03 0.03 -0.01 -0.02 26 6 -0.01 -0.07 -0.06 -0.03 0.09 0.04 0.10 0.10 -0.02 27 6 0.02 -0.04 -0.01 -0.05 0.03 0.04 0.07 -0.01 0.00 28 6 0.06 0.12 0.06 -0.04 -0.09 -0.02 -0.08 -0.14 -0.03 29 6 -0.04 -0.03 0.02 0.08 0.01 -0.04 -0.01 0.04 0.07 30 6 -0.02 0.01 0.02 0.01 0.01 -0.11 -0.06 -0.01 0.00 31 6 0.04 0.08 0.04 -0.05 0.02 -0.07 -0.03 -0.04 -0.02 32 1 0.03 -0.01 -0.03 -0.02 0.01 0.02 -0.01 0.01 0.00 33 1 -0.02 0.05 0.05 0.02 -0.03 -0.04 -0.01 -0.02 -0.00 34 1 0.23 0.59 0.32 0.39 0.57 0.36 0.18 0.57 0.31 35 1 -0.07 0.04 -0.01 0.04 -0.00 0.04 0.02 0.05 -0.15 36 1 0.03 0.05 0.01 0.10 -0.07 -0.03 -0.09 0.15 0.08 37 1 0.06 0.11 0.09 0.04 0.10 0.06 -0.03 -0.14 -0.03 38 1 0.12 0.04 -0.00 0.09 0.08 0.00 -0.07 -0.15 0.02 39 1 0.07 0.06 -0.04 0.05 0.08 -0.03 -0.05 -0.15 0.04 40 1 0.01 0.15 0.04 -0.00 0.11 0.03 -0.02 -0.13 -0.03 41 1 -0.04 -0.15 -0.06 -0.05 0.08 0.10 0.11 0.08 0.05 42 1 -0.16 -0.24 -0.07 0.23 0.10 0.01 0.12 0.25 0.17 43 1 -0.11 -0.13 -0.03 0.09 0.08 -0.17 -0.00 0.10 0.04 44 1 -0.02 -0.11 0.05 0.03 -0.00 -0.12 -0.00 -0.03 0.04 45 1 0.10 -0.22 -0.12 -0.11 0.17 0.07 0.05 -0.10 -0.06 46 1 0.04 0.11 0.10 -0.02 -0.02 0.00 -0.02 -0.03 0.04 47 1 0.04 -0.04 -0.04 -0.02 0.03 0.04 -0.02 0.02 0.09 48 1 0.07 0.00 0.00 -0.03 -0.00 0.01 -0.04 -0.19 -0.09 43 44 45 A A A Frequencies -- 632.3403 646.8520 656.0189 Red. masses -- 4.0802 5.9435 4.8060 Frc consts -- 0.9612 1.4652 1.2186 IR Inten -- 0.5420 1.9572 8.6817 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 -0.00 0.17 -0.04 -0.01 -0.08 0.02 0.04 2 9 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 -0.00 -0.02 -0.03 0.01 -0.03 0.01 -0.04 0.01 4 8 -0.03 -0.03 -0.01 0.10 -0.05 -0.03 -0.09 -0.05 -0.00 5 7 -0.01 0.01 0.01 -0.02 0.05 0.03 -0.04 0.10 0.08 6 7 0.01 -0.02 -0.02 0.01 -0.05 -0.05 0.03 -0.09 -0.07 7 7 -0.00 0.01 0.01 -0.01 0.03 0.03 -0.05 0.04 0.05 8 7 0.03 -0.02 -0.01 -0.18 0.07 -0.03 0.05 -0.05 0.00 9 7 0.01 0.00 0.01 -0.03 0.02 -0.05 0.02 -0.01 0.00 10 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.05 0.03 -0.10 -0.08 12 6 -0.04 0.05 0.08 -0.03 0.07 0.10 -0.00 0.10 0.07 13 6 -0.03 -0.01 0.05 0.04 -0.02 0.11 0.06 0.12 -0.04 14 6 0.07 -0.07 0.01 -0.07 0.09 -0.12 0.20 0.04 -0.04 15 6 0.01 -0.07 -0.09 -0.01 -0.00 -0.02 0.02 -0.01 -0.01 16 6 0.11 0.30 0.12 -0.16 0.03 -0.11 0.08 -0.08 -0.04 17 6 0.04 0.06 -0.01 -0.07 -0.02 0.07 0.02 -0.02 -0.01 18 6 -0.03 -0.20 -0.09 -0.07 0.01 0.01 0.03 0.07 0.03 19 6 0.01 -0.03 -0.02 -0.08 0.04 0.03 -0.02 0.00 0.05 20 6 0.00 0.05 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 21 6 -0.03 0.07 0.01 0.12 -0.05 0.04 0.04 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.06 -0.04 0.12 0.01 0.00 0.04 23 6 0.04 0.06 -0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 24 6 0.01 -0.04 -0.01 -0.02 0.01 0.01 -0.06 0.04 -0.02 25 6 0.01 0.03 0.05 0.01 0.00 -0.05 -0.03 0.01 -0.08 26 6 -0.05 -0.04 0.03 -0.09 -0.04 0.07 0.04 -0.02 -0.09 27 6 -0.06 0.00 -0.01 -0.13 -0.00 0.00 0.06 -0.10 -0.04 28 6 0.04 0.09 0.02 0.07 0.15 0.06 0.10 0.15 0.07 29 6 0.01 -0.03 -0.06 0.04 -0.07 -0.12 -0.10 -0.07 0.05 30 6 0.06 0.01 0.01 0.13 0.03 -0.02 -0.05 0.12 0.05 31 6 -0.00 -0.02 0.00 -0.04 -0.06 -0.03 -0.06 -0.08 -0.05 32 1 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.02 0.02 0.02 33 1 0.04 -0.05 -0.05 0.08 -0.13 -0.13 0.11 -0.28 -0.23 34 1 0.14 0.15 0.08 0.21 0.03 0.02 -0.08 0.15 0.09 35 1 0.06 -0.10 -0.07 0.03 0.18 -0.22 0.14 -0.03 -0.01 36 1 0.16 0.49 0.16 -0.18 0.07 0.03 0.04 -0.22 -0.05 37 1 -0.10 -0.10 0.02 0.11 -0.06 0.04 0.06 0.02 -0.03 38 1 -0.10 -0.21 -0.07 0.08 -0.04 0.12 0.01 0.07 0.05 39 1 -0.08 -0.20 -0.05 -0.00 0.01 0.06 -0.04 0.09 -0.00 40 1 -0.07 -0.10 0.03 0.03 -0.01 -0.04 0.00 0.04 -0.08 41 1 -0.08 -0.04 -0.03 -0.18 -0.08 -0.03 0.00 -0.19 -0.07 42 1 -0.07 -0.14 -0.11 -0.03 -0.26 -0.20 -0.21 -0.25 -0.03 43 1 0.04 -0.01 0.01 0.14 0.02 -0.05 -0.04 0.14 0.05 44 1 -0.03 0.05 0.06 0.02 0.04 -0.10 -0.06 0.08 0.19 45 1 -0.03 0.11 0.10 -0.14 0.23 0.14 0.08 -0.04 0.04 46 1 -0.04 -0.19 -0.25 0.02 0.10 0.15 -0.09 -0.20 -0.08 47 1 -0.06 0.01 -0.14 0.04 -0.04 0.09 -0.09 0.20 0.21 48 1 -0.05 0.11 -0.03 0.00 -0.22 -0.08 -0.13 -0.13 -0.04 46 47 48 A A A Frequencies -- 661.3604 681.6261 703.2523 Red. masses -- 6.8801 4.0234 3.7583 Frc consts -- 1.7730 1.1014 1.0951 IR Inten -- 1.4323 20.4414 17.3741 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 4 8 0.01 -0.02 -0.00 0.04 0.02 0.02 0.02 -0.00 0.01 5 7 -0.03 0.06 0.05 -0.12 0.18 0.17 -0.05 0.07 0.07 6 7 0.02 -0.05 -0.04 0.09 -0.08 -0.08 0.09 -0.17 -0.16 7 7 -0.02 0.03 0.03 -0.02 0.14 0.09 0.10 -0.17 -0.15 8 7 -0.06 0.04 0.04 0.01 0.01 -0.00 0.00 0.02 0.00 9 7 -0.04 0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.01 0.05 0.00 -0.02 -0.09 0.20 0.16 11 6 0.02 -0.05 -0.04 0.11 -0.14 -0.11 -0.02 0.07 0.06 12 6 -0.00 0.03 0.03 -0.07 -0.07 -0.04 -0.03 -0.02 0.01 13 6 0.04 0.03 -0.00 -0.02 -0.07 -0.03 0.00 -0.01 -0.00 14 6 0.02 0.05 -0.05 -0.10 -0.04 0.05 -0.03 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 16 6 -0.06 -0.09 -0.07 -0.02 0.02 0.04 -0.01 -0.01 0.00 17 6 -0.06 0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.00 18 6 -0.03 0.03 0.03 0.00 -0.03 -0.02 -0.00 -0.02 -0.01 19 6 0.14 -0.04 -0.20 -0.01 0.00 0.01 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.28 0.12 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 22 6 -0.09 0.08 -0.25 0.00 -0.01 0.01 -0.00 -0.01 0.00 23 6 0.04 -0.01 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 24 6 0.27 -0.13 0.07 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 25 6 0.09 -0.09 0.31 -0.01 0.01 -0.01 0.00 0.01 -0.00 26 6 0.01 0.00 -0.02 -0.02 -0.05 -0.03 0.00 -0.01 -0.02 27 6 0.01 -0.04 -0.01 0.04 0.04 0.02 0.02 -0.00 0.00 28 6 0.04 0.06 0.03 -0.05 -0.10 -0.04 -0.00 -0.01 -0.00 29 6 -0.03 -0.03 0.01 0.02 0.05 0.03 -0.01 0.01 0.02 30 6 -0.01 0.05 0.01 -0.05 -0.04 -0.03 -0.03 0.01 -0.01 31 6 -0.03 -0.03 -0.03 0.05 0.11 0.03 0.01 0.02 -0.01 32 1 -0.01 0.00 0.00 0.09 -0.09 -0.09 -0.28 0.58 0.50 33 1 0.07 -0.15 -0.12 0.30 -0.46 -0.41 -0.07 0.22 0.17 34 1 0.00 0.02 0.02 -0.04 -0.11 -0.05 -0.01 -0.04 -0.01 35 1 0.03 0.06 -0.05 -0.09 -0.01 0.05 -0.02 0.00 0.01 36 1 -0.17 -0.11 -0.04 0.03 0.09 0.02 0.01 0.04 0.01 37 1 -0.25 0.12 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 38 1 -0.03 0.06 -0.24 -0.01 -0.03 0.01 -0.01 -0.03 -0.00 39 1 0.26 -0.11 0.02 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 40 1 0.04 -0.06 0.30 -0.01 0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.08 -0.02 0.09 0.12 0.06 0.03 0.01 0.01 42 1 -0.06 -0.10 -0.02 0.07 0.11 0.06 -0.00 0.01 0.02 43 1 0.00 0.06 0.00 -0.08 -0.09 -0.07 -0.03 0.00 -0.02 44 1 -0.01 0.01 0.02 -0.12 -0.14 -0.05 -0.03 -0.03 -0.01 45 1 -0.01 0.01 0.02 -0.12 -0.13 -0.07 -0.07 -0.03 0.00 46 1 -0.01 0.01 0.07 0.05 0.11 0.03 0.01 0.03 0.01 47 1 -0.00 0.04 0.11 0.05 -0.12 -0.15 0.01 -0.03 -0.03 48 1 -0.02 -0.13 -0.03 0.08 0.12 0.05 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 708.2124 720.5580 731.7567 Red. masses -- 5.5191 5.1800 4.8793 Frc consts -- 1.6310 1.5846 1.5394 IR Inten -- 12.3683 10.0878 12.1722 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.02 -0.00 -0.04 0.01 0.03 -0.04 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.04 -0.01 0.04 -0.02 0.03 0.04 3 9 -0.05 0.03 0.01 -0.11 0.05 0.03 -0.06 0.02 0.03 4 8 -0.05 0.01 -0.00 -0.09 0.04 -0.00 0.01 0.05 0.02 5 7 -0.02 0.03 0.03 -0.01 0.04 0.04 -0.05 0.03 0.04 6 7 0.02 -0.03 -0.02 0.01 -0.04 -0.01 0.03 -0.00 -0.02 7 7 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.03 0.03 -0.00 8 7 -0.08 -0.24 -0.06 0.05 0.07 0.05 0.06 -0.03 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.02 0.01 0.01 0.03 0.02 -0.00 11 6 0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.04 -0.01 0.00 12 6 -0.00 -0.02 -0.04 0.06 -0.00 -0.09 -0.03 -0.14 -0.12 13 6 -0.01 0.00 -0.04 0.02 0.07 -0.09 -0.00 -0.02 -0.07 14 6 0.06 0.00 -0.02 0.13 0.08 -0.08 -0.13 -0.01 -0.00 15 6 0.01 -0.03 -0.04 0.02 0.02 0.00 -0.02 0.00 0.01 16 6 0.07 0.23 0.07 0.05 -0.14 -0.09 0.05 0.00 0.05 17 6 -0.03 -0.07 -0.00 0.01 0.06 0.03 0.01 0.01 -0.00 18 6 0.06 0.29 0.11 -0.03 -0.09 -0.01 0.02 -0.00 0.03 19 6 0.02 0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.02 0.01 20 6 0.04 0.08 0.01 -0.03 -0.07 -0.01 0.00 -0.02 0.01 21 6 -0.07 -0.10 -0.03 0.02 0.06 0.01 -0.02 0.02 -0.00 22 6 0.02 0.09 -0.01 -0.03 -0.05 -0.01 -0.02 -0.00 -0.01 23 6 -0.06 -0.13 -0.02 0.04 0.09 0.01 0.01 0.03 -0.00 24 6 0.06 0.06 0.02 -0.03 -0.05 -0.01 -0.01 -0.01 -0.02 25 6 -0.03 -0.11 -0.00 0.03 0.06 -0.00 0.01 0.02 -0.02 26 6 -0.05 -0.05 0.02 -0.08 -0.11 0.00 0.16 0.28 0.12 27 6 -0.06 0.06 0.01 -0.08 0.09 0.00 -0.06 -0.05 -0.04 28 6 -0.04 -0.01 -0.01 -0.06 -0.01 -0.02 0.02 0.09 0.04 29 6 0.08 0.01 -0.07 0.14 0.02 -0.11 0.02 -0.09 -0.10 30 6 0.12 -0.10 0.02 0.22 -0.18 0.05 0.14 -0.01 0.04 31 6 0.04 0.02 0.07 0.06 0.04 0.12 -0.11 -0.22 -0.05 32 1 -0.02 0.08 0.05 -0.02 0.04 0.02 0.02 0.02 0.01 33 1 0.01 -0.02 -0.01 -0.02 -0.07 -0.03 0.08 -0.04 -0.04 34 1 0.05 0.18 0.08 -0.20 0.01 -0.03 -0.10 -0.08 -0.05 35 1 0.05 -0.03 -0.08 0.09 0.04 -0.03 -0.16 -0.01 0.10 36 1 -0.11 -0.36 -0.12 -0.02 -0.19 -0.05 0.01 -0.11 -0.03 37 1 -0.01 0.02 -0.03 0.02 0.07 -0.00 -0.01 0.06 -0.03 38 1 0.14 0.35 0.02 -0.09 -0.18 -0.02 -0.04 -0.02 -0.01 39 1 0.18 0.32 0.07 -0.09 -0.19 -0.04 -0.02 -0.03 -0.02 40 1 0.02 -0.03 0.01 0.02 0.07 -0.00 0.00 0.04 -0.02 41 1 -0.02 0.11 0.01 -0.01 0.20 0.01 -0.20 -0.33 -0.18 42 1 0.05 0.02 -0.07 0.07 0.00 -0.12 0.10 0.06 -0.03 43 1 0.09 -0.15 0.02 0.16 -0.28 0.04 0.28 0.23 0.14 44 1 -0.03 -0.02 0.05 -0.00 0.00 0.13 -0.05 -0.19 -0.16 45 1 0.04 -0.10 -0.05 0.17 -0.23 -0.15 -0.11 -0.17 -0.14 46 1 -0.03 -0.11 -0.13 -0.06 -0.09 0.05 0.06 0.16 0.11 47 1 -0.04 0.05 -0.02 -0.05 0.19 0.25 0.07 -0.16 -0.12 48 1 -0.04 0.03 -0.02 -0.07 -0.21 -0.07 0.10 0.03 0.02 52 53 54 A A A Frequencies -- 739.8882 776.0892 782.3069 Red. masses -- 1.8719 2.3695 4.7563 Frc consts -- 0.6038 0.8409 1.7150 IR Inten -- 10.2651 34.7681 21.3874 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 2 9 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.11 0.03 0.06 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.06 0.01 0.05 4 8 -0.01 0.01 0.00 0.00 -0.00 0.00 0.06 -0.02 0.00 5 7 -0.00 0.01 0.01 0.00 0.00 0.00 0.07 0.07 0.02 6 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.06 0.01 7 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.10 -0.05 0.01 8 7 0.03 0.06 0.03 0.01 -0.04 -0.02 0.01 -0.02 0.02 9 7 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.04 -0.03 0.04 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.05 0.02 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.00 -0.05 12 6 0.02 -0.00 -0.02 0.01 0.01 0.00 0.24 0.18 0.03 13 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.05 0.05 0.01 14 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.19 -0.01 0.02 15 6 0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 -0.08 -0.06 16 6 0.01 -0.07 -0.02 0.02 0.01 0.00 -0.01 0.02 0.06 17 6 -0.03 -0.09 -0.04 -0.05 -0.14 -0.06 0.04 -0.01 0.01 18 6 -0.01 -0.05 -0.01 0.02 0.17 0.04 0.04 -0.02 0.04 19 6 0.02 0.03 0.00 -0.03 -0.03 -0.02 0.03 -0.02 0.03 20 6 0.05 0.10 0.01 -0.08 -0.13 -0.03 0.05 -0.03 0.04 21 6 -0.02 -0.04 -0.01 0.04 0.03 -0.02 -0.08 0.03 0.04 22 6 0.02 0.06 0.00 -0.01 -0.07 -0.03 -0.06 0.02 0.03 23 6 -0.06 -0.12 -0.01 0.06 0.12 0.03 -0.02 0.02 -0.02 24 6 0.02 0.06 0.01 -0.03 -0.07 0.02 0.02 0.00 -0.07 25 6 -0.03 -0.06 -0.01 0.01 0.03 0.04 0.02 0.00 -0.09 26 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.06 -0.06 27 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.14 -0.07 -0.03 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 29 6 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.04 0.02 -0.07 30 6 0.03 -0.02 0.01 0.00 0.00 -0.00 0.03 0.01 -0.05 31 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.01 0.00 33 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.14 -0.10 -0.05 34 1 -0.05 -0.03 -0.02 0.01 0.01 0.01 0.03 -0.04 -0.01 35 1 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.20 0.00 0.07 36 1 0.16 0.82 0.29 0.16 0.73 0.26 0.02 -0.01 -0.00 37 1 -0.09 -0.21 -0.02 0.18 0.27 0.05 -0.10 0.08 -0.05 38 1 0.04 0.12 0.01 -0.02 -0.02 -0.03 -0.01 0.02 0.04 39 1 0.07 0.15 0.03 -0.00 -0.00 0.02 0.03 -0.01 -0.02 40 1 -0.07 -0.16 -0.02 0.18 0.30 0.08 -0.07 0.05 -0.10 41 1 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.24 -0.01 -0.13 42 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.08 -0.10 43 1 0.04 -0.01 0.01 -0.00 -0.00 -0.01 0.03 -0.04 -0.13 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.25 0.22 0.10 45 1 0.03 -0.04 -0.03 0.02 0.01 0.00 0.30 0.18 0.04 46 1 -0.01 0.01 0.04 0.00 0.01 0.01 0.07 0.13 0.08 47 1 -0.00 0.03 0.05 0.00 -0.01 -0.00 0.08 -0.30 -0.23 48 1 -0.00 -0.05 -0.01 0.01 -0.00 -0.00 0.12 -0.06 -0.05 55 56 57 A A A Frequencies -- 788.1035 789.8032 804.7509 Red. masses -- 5.9753 5.3335 3.4188 Frc consts -- 2.1866 1.9602 1.3045 IR Inten -- 19.3498 3.4248 4.6223 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.02 -0.01 0.01 -0.07 0.00 0.04 2 9 -0.17 0.06 0.10 0.09 -0.03 -0.06 0.03 -0.01 -0.01 3 9 -0.09 0.02 0.08 0.04 -0.01 -0.04 0.02 -0.01 -0.02 4 8 -0.01 -0.01 -0.01 -0.02 0.02 0.02 0.08 -0.03 0.02 5 7 -0.01 -0.05 -0.03 0.05 0.11 0.05 -0.00 -0.02 -0.01 6 7 0.01 0.03 -0.00 -0.03 -0.07 0.01 -0.00 0.01 -0.01 7 7 0.03 0.02 -0.00 -0.09 -0.05 0.01 0.01 0.01 0.00 8 7 0.05 0.01 -0.03 0.04 0.01 -0.03 0.17 -0.06 0.03 9 7 -0.09 0.05 -0.08 -0.07 0.04 -0.07 -0.02 0.01 -0.01 10 6 0.02 0.01 -0.01 -0.07 -0.04 0.02 0.01 0.00 -0.00 11 6 0.02 -0.00 0.01 -0.06 -0.00 -0.04 0.01 0.00 -0.00 12 6 -0.12 0.02 0.08 0.30 0.05 -0.12 -0.04 0.01 0.06 13 6 -0.01 -0.01 0.00 0.02 0.04 -0.01 0.01 -0.02 0.02 14 6 0.01 -0.04 0.05 -0.05 -0.06 0.09 -0.14 0.13 -0.16 15 6 0.00 0.01 0.03 -0.01 -0.06 -0.01 -0.04 -0.02 -0.07 16 6 0.03 -0.01 0.01 -0.00 -0.01 0.04 0.20 0.00 -0.03 17 6 -0.06 0.05 -0.00 -0.04 0.05 -0.01 -0.07 0.02 0.02 18 6 -0.08 0.02 -0.09 -0.06 0.01 -0.08 -0.04 0.00 0.05 19 6 -0.06 0.05 -0.06 -0.05 0.04 -0.05 -0.00 0.01 -0.01 20 6 -0.08 0.08 -0.08 -0.07 0.06 -0.07 -0.01 0.02 -0.01 21 6 0.16 -0.06 -0.09 0.14 -0.05 -0.08 0.03 -0.01 -0.04 22 6 0.13 -0.03 -0.07 0.11 -0.03 -0.06 0.02 0.01 -0.04 23 6 0.04 -0.06 0.04 0.03 -0.05 0.04 -0.00 -0.02 0.01 24 6 -0.04 0.02 0.14 -0.04 0.02 0.12 -0.01 0.01 0.03 25 6 -0.05 -0.00 0.18 -0.05 -0.00 0.15 -0.00 -0.00 0.03 26 6 0.14 -0.06 -0.08 -0.05 0.08 0.05 -0.06 -0.04 0.00 27 6 0.22 -0.11 -0.05 -0.12 0.06 0.02 -0.05 0.02 0.01 28 6 -0.03 0.02 -0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 29 6 0.06 0.02 -0.12 -0.03 -0.03 0.06 -0.00 0.01 0.03 30 6 0.05 0.00 -0.08 -0.01 -0.01 0.05 -0.02 0.02 0.00 31 6 -0.01 0.01 0.00 -0.01 -0.03 -0.00 0.01 0.02 -0.00 32 1 0.02 -0.01 -0.00 -0.07 0.02 0.00 0.00 -0.01 0.01 33 1 0.02 0.07 0.05 -0.09 -0.17 -0.10 0.01 0.04 0.02 34 1 0.04 -0.05 -0.03 -0.07 0.02 0.01 0.05 -0.19 -0.05 35 1 -0.00 -0.06 0.06 -0.11 -0.13 0.10 -0.11 0.26 0.07 36 1 -0.05 -0.21 -0.06 -0.03 -0.19 -0.06 -0.06 -0.10 0.01 37 1 0.18 -0.20 0.08 0.15 -0.17 0.07 0.02 -0.07 -0.03 38 1 0.02 -0.02 -0.09 0.01 -0.02 -0.08 -0.03 0.00 -0.05 39 1 -0.09 0.02 0.04 -0.08 0.02 0.03 -0.03 -0.02 0.01 40 1 0.11 -0.17 0.20 0.09 -0.14 0.17 0.03 -0.09 0.03 41 1 0.36 -0.07 -0.23 -0.24 -0.04 0.09 -0.02 0.11 0.10 42 1 0.17 -0.04 -0.13 -0.07 0.07 0.09 -0.06 -0.09 -0.01 43 1 0.09 0.01 -0.15 -0.00 0.04 0.11 -0.08 -0.08 -0.04 44 1 -0.11 0.04 0.09 0.27 0.05 -0.02 -0.01 0.02 -0.03 45 1 -0.07 0.02 0.08 0.32 -0.00 -0.14 -0.09 0.10 0.09 46 1 0.01 -0.02 -0.06 0.01 -0.06 -0.11 0.07 0.29 0.38 47 1 -0.01 0.00 -0.06 -0.01 -0.10 -0.15 0.13 -0.22 0.02 48 1 -0.00 0.16 0.07 0.01 0.12 0.04 0.18 -0.44 -0.20 58 59 60 A A A Frequencies -- 832.0032 851.1186 853.9436 Red. masses -- 1.4740 1.3797 1.4166 Frc consts -- 0.6012 0.5889 0.6086 IR Inten -- 38.7978 10.0477 13.7554 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.02 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 0.03 8 7 0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.13 -0.11 12 6 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 14 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.01 -0.00 0.03 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.02 0.06 0.01 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.04 -0.10 -0.02 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.03 -0.09 -0.02 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.04 0.01 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 0.00 26 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 28 6 0.04 0.07 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.05 -0.09 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.04 0.08 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.07 0.06 33 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.33 0.71 0.58 34 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 35 1 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 36 1 -0.01 -0.00 0.00 0.05 0.01 0.06 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 0.30 0.60 0.06 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 0.27 0.57 0.06 -0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 -0.11 -0.21 -0.03 0.00 0.01 -0.00 40 1 -0.00 -0.00 -0.00 -0.10 -0.22 -0.02 0.00 0.00 0.00 41 1 -0.05 -0.09 -0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 42 1 0.31 0.55 0.23 0.00 0.00 0.00 -0.00 -0.00 0.01 43 1 0.32 0.58 0.24 0.00 0.00 0.00 0.00 -0.01 -0.00 44 1 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.00 0.01 45 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 46 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.00 47 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 48 1 0.01 -0.03 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.01 61 62 63 A A A Frequencies -- 870.6192 884.3158 902.5374 Red. masses -- 1.6337 4.4597 2.0918 Frc consts -- 0.7296 2.0548 1.0039 IR Inten -- 26.0641 11.8818 4.8579 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 -0.03 0.05 -0.13 -0.01 0.00 -0.01 2 9 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.03 0.01 0.02 3 9 -0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.02 4 8 0.01 -0.00 0.00 0.02 -0.02 -0.00 -0.06 0.06 -0.02 5 7 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.03 0.02 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.01 7 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.02 0.02 8 7 -0.00 0.01 0.01 -0.08 -0.01 0.05 0.01 -0.00 0.00 9 7 -0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.05 -0.11 -0.09 11 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.02 -0.01 12 6 -0.01 0.00 0.00 -0.04 0.02 0.01 0.08 -0.10 -0.02 13 6 0.00 0.00 -0.00 0.02 0.02 -0.02 -0.03 -0.02 0.09 14 6 -0.00 0.01 -0.01 -0.00 0.03 -0.03 0.02 0.02 -0.02 15 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 0.02 0.01 -0.02 16 6 -0.00 -0.01 0.01 -0.07 0.00 0.05 0.01 0.01 -0.01 17 6 0.03 -0.00 0.06 0.20 -0.16 0.26 0.01 -0.01 0.03 18 6 -0.00 -0.07 -0.01 0.12 -0.02 0.09 0.00 -0.00 0.01 19 6 -0.02 -0.03 -0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 20 6 0.05 0.10 0.01 -0.00 -0.08 0.01 0.00 -0.00 0.00 21 6 -0.00 -0.03 -0.02 0.06 0.02 -0.06 0.00 0.00 -0.00 22 6 0.00 -0.01 -0.02 0.05 0.03 -0.13 0.00 0.00 -0.01 23 6 0.04 0.07 0.01 0.00 -0.05 0.01 -0.00 -0.00 0.00 24 6 -0.07 -0.09 -0.00 -0.10 0.08 0.07 -0.01 0.00 0.00 25 6 -0.06 -0.09 0.00 -0.06 0.05 0.09 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.03 0.07 27 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.02 -0.07 0.05 28 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.01 29 6 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 -0.07 30 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.04 -0.04 31 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 -0.30 0.57 0.50 33 1 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.03 -0.05 34 1 -0.01 0.01 0.01 -0.01 0.05 0.03 0.05 -0.04 -0.05 35 1 0.00 0.02 0.00 0.03 0.07 -0.06 0.04 0.03 -0.05 36 1 0.05 -0.09 0.05 0.45 -0.16 0.42 0.03 -0.02 0.05 37 1 0.06 0.08 0.01 0.00 -0.19 -0.01 -0.00 -0.01 -0.00 38 1 0.03 0.10 -0.01 -0.16 -0.16 -0.18 -0.01 -0.01 -0.01 39 1 0.27 0.67 0.08 -0.27 -0.16 -0.08 -0.00 0.01 -0.00 40 1 0.24 0.56 0.09 -0.13 -0.16 0.07 -0.00 0.00 0.00 41 1 -0.00 0.01 0.00 0.01 0.09 0.04 0.14 0.10 0.07 42 1 -0.00 0.00 0.00 -0.00 0.01 0.03 0.06 0.06 -0.06 43 1 0.01 0.00 0.00 0.02 -0.01 -0.00 -0.11 -0.00 0.02 44 1 -0.01 0.01 0.01 -0.04 0.03 0.05 0.13 -0.14 -0.25 45 1 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.10 0.09 0.01 46 1 0.00 0.01 0.02 0.00 0.03 0.04 -0.03 -0.06 0.01 47 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.09 0.11 48 1 0.01 -0.03 -0.01 0.01 -0.10 -0.05 -0.04 -0.11 -0.05 64 65 66 A A A Frequencies -- 903.4643 905.2734 936.7040 Red. masses -- 1.3610 2.0415 4.9663 Frc consts -- 0.6545 0.9858 2.5674 IR Inten -- 19.2932 15.9799 3.7427 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 -0.05 2 9 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.00 0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.03 0.01 0.02 -0.01 0.00 0.00 4 8 -0.00 -0.00 0.00 0.06 -0.06 0.02 0.00 -0.01 0.01 5 7 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.17 0.03 -0.20 9 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 -0.01 0.02 0.01 0.06 -0.10 -0.10 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.00 -0.08 0.08 0.02 -0.00 0.01 -0.00 13 6 0.02 0.02 -0.00 0.03 0.03 -0.08 -0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.01 -0.05 0.01 15 6 -0.00 -0.01 0.00 -0.02 -0.01 0.02 0.01 0.01 0.06 16 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.06 0.00 -0.05 17 6 -0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.14 -0.09 0.35 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.14 0.08 -0.12 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.03 -0.06 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.01 0.06 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 0.14 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.02 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.05 -0.06 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 -0.00 -0.01 0.04 -0.07 0.00 0.01 -0.01 27 6 -0.07 -0.11 -0.06 -0.04 0.04 -0.06 -0.00 0.01 -0.01 28 6 0.03 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.02 -0.04 -0.01 0.01 -0.04 0.07 -0.00 -0.02 0.01 30 6 0.02 0.02 0.02 0.04 -0.04 0.04 0.01 0.00 0.01 31 6 0.00 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 32 1 0.05 -0.10 -0.08 -0.29 0.61 0.50 0.00 0.01 -0.00 33 1 -0.00 0.01 0.01 0.04 -0.11 -0.06 -0.00 -0.01 -0.00 34 1 -0.02 0.00 0.00 -0.05 0.04 0.05 -0.00 -0.04 -0.00 35 1 -0.03 -0.03 0.02 -0.04 -0.03 0.05 -0.05 -0.14 -0.06 36 1 -0.02 0.01 -0.02 -0.02 0.02 -0.04 0.20 -0.19 0.55 37 1 0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 0.01 0.11 38 1 0.01 0.01 0.00 0.01 0.01 0.01 0.00 -0.17 0.15 39 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.15 -0.10 0.03 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.06 41 1 0.39 0.75 0.30 -0.04 0.08 -0.00 -0.00 0.01 -0.01 42 1 0.13 0.24 0.11 -0.03 -0.00 0.08 0.02 0.05 0.04 43 1 -0.09 -0.18 -0.08 0.08 -0.04 -0.04 -0.01 -0.06 -0.04 44 1 -0.00 -0.02 -0.03 -0.12 0.13 0.23 -0.01 0.02 0.04 45 1 -0.02 -0.01 -0.01 0.08 -0.08 -0.01 0.04 0.00 -0.00 46 1 0.01 0.00 -0.02 0.03 0.06 -0.01 -0.00 -0.07 -0.15 47 1 -0.00 -0.02 -0.03 0.02 -0.09 -0.11 -0.05 0.06 -0.07 48 1 0.01 0.04 0.02 0.04 0.11 0.05 -0.05 0.27 0.14 67 68 69 A A A Frequencies -- 944.2849 964.3957 977.1005 Red. masses -- 1.3060 2.5993 1.3314 Frc consts -- 0.6861 1.4243 0.7489 IR Inten -- 2.1663 17.3231 0.0938 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.06 0.01 0.05 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.06 0.05 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 -0.03 0.04 -0.06 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 12 6 0.01 -0.02 0.01 0.09 -0.12 0.14 0.00 0.00 -0.00 13 6 0.02 0.02 0.01 0.02 -0.01 0.03 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.10 0.01 22 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.11 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 0.01 0.02 -0.00 -0.01 -0.00 -0.11 -0.00 -0.00 0.00 27 6 -0.03 -0.04 -0.03 0.01 0.08 -0.13 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.02 -0.00 -0.04 -0.00 -0.00 0.00 29 6 0.05 0.08 0.05 0.02 -0.09 0.13 -0.00 0.00 -0.00 30 6 -0.04 -0.09 -0.03 0.05 -0.02 0.03 -0.00 0.00 -0.00 31 6 0.01 0.02 0.01 -0.03 0.03 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.00 -0.01 -0.08 0.04 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.00 0.05 0.07 -0.05 -0.00 -0.00 0.00 34 1 -0.02 0.00 -0.00 -0.05 0.03 -0.01 0.00 -0.00 0.00 35 1 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 36 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.01 37 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.28 -0.59 -0.04 38 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.30 0.66 0.08 39 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.04 0.01 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 41 1 0.14 0.26 0.09 -0.02 -0.05 -0.26 -0.00 -0.00 0.00 42 1 -0.30 -0.53 -0.21 0.02 0.04 0.19 0.00 0.00 -0.00 43 1 0.32 0.54 0.21 0.15 -0.09 -0.26 -0.00 -0.00 0.00 44 1 0.03 -0.03 -0.06 0.31 -0.11 -0.46 -0.00 0.00 0.00 45 1 -0.05 0.02 0.01 -0.41 0.32 0.21 0.00 0.00 0.00 46 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 47 1 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.00 48 1 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 70 71 72 A A A Frequencies -- 979.7487 995.4705 1005.9312 Red. masses -- 6.7029 1.3328 2.6325 Frc consts -- 3.7909 0.7782 1.5695 IR Inten -- 7.8717 0.6124 1.5672 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 8 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 0.03 -0.08 0.11 -0.00 -0.00 0.00 -0.02 -0.03 -0.02 6 7 -0.16 -0.16 0.10 -0.00 0.00 -0.00 0.01 0.03 -0.03 7 7 0.24 0.32 -0.24 0.00 0.00 -0.00 0.00 -0.01 0.01 8 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.02 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.29 -0.02 -0.14 -0.00 0.00 -0.00 0.03 0.01 -0.00 11 6 0.17 -0.03 0.13 0.00 -0.00 0.00 -0.00 -0.02 0.03 12 6 0.06 -0.03 0.03 -0.00 -0.00 0.00 -0.04 -0.03 -0.03 13 6 0.02 0.03 0.02 0.00 0.00 -0.00 0.11 0.11 0.04 14 6 -0.00 0.02 0.03 0.00 0.00 0.00 0.07 0.11 0.17 15 6 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.06 -0.14 -0.13 16 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.06 -0.02 0.07 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 18 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.03 0.01 -0.03 21 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 22 6 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.05 23 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.05 0.10 0.01 0.04 -0.02 -0.02 25 6 0.00 0.00 -0.00 -0.05 -0.11 -0.01 0.00 0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 27 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.01 0.02 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 30 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 32 1 -0.40 -0.25 0.02 -0.00 -0.00 0.00 0.02 0.00 0.02 33 1 -0.25 -0.37 0.29 0.00 -0.00 0.00 0.04 0.01 0.01 34 1 0.01 0.03 0.01 -0.01 0.01 0.00 -0.07 0.05 0.00 35 1 -0.00 0.02 0.04 0.00 0.01 0.01 0.21 0.39 0.40 36 1 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.08 -0.01 0.05 37 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 38 1 -0.00 -0.01 0.01 0.01 0.03 0.01 0.00 0.00 0.06 39 1 0.01 0.01 0.00 -0.27 -0.60 -0.08 0.05 0.00 -0.02 40 1 -0.00 -0.01 -0.00 0.29 0.66 0.08 -0.01 -0.03 -0.00 41 1 -0.00 -0.02 -0.05 -0.00 -0.00 0.00 -0.05 -0.08 0.00 42 1 0.01 0.01 0.03 -0.00 0.00 -0.00 0.02 0.02 -0.01 43 1 0.01 -0.02 -0.04 -0.00 -0.00 0.01 -0.03 -0.01 0.03 44 1 0.11 0.01 -0.04 0.00 -0.00 -0.00 -0.11 -0.12 -0.04 45 1 -0.05 -0.00 0.02 -0.01 0.00 0.00 -0.03 -0.14 -0.07 46 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.07 0.12 0.12 47 1 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.12 -0.42 -0.20 48 1 0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.18 -0.29 -0.17 73 74 75 A A A Frequencies -- 1029.8459 1041.1050 1042.1006 Red. masses -- 2.3971 2.6146 2.3472 Frc consts -- 1.4979 1.6697 1.5018 IR Inten -- 6.5640 3.8367 8.6849 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 -0.01 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 4 8 0.03 -0.02 0.01 0.03 -0.03 -0.00 0.05 -0.03 0.01 5 7 -0.00 -0.04 0.02 -0.02 -0.01 -0.01 -0.01 -0.02 -0.00 6 7 -0.05 0.06 -0.09 0.01 0.01 -0.01 -0.00 0.02 -0.03 7 7 0.02 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 8 7 -0.00 0.00 -0.00 0.06 -0.00 -0.03 0.02 -0.01 0.02 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 6 0.01 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 11 6 0.00 -0.02 0.02 -0.00 -0.02 0.03 0.00 -0.02 0.03 12 6 0.02 -0.04 0.09 -0.02 -0.03 -0.07 -0.01 -0.03 -0.04 13 6 0.10 0.13 -0.10 0.03 0.13 0.09 0.02 0.13 0.06 14 6 -0.04 -0.01 -0.02 -0.09 0.06 0.03 -0.10 0.04 0.00 15 6 -0.02 -0.03 0.06 0.07 -0.03 -0.04 0.07 -0.01 -0.03 16 6 0.01 -0.01 -0.03 -0.04 -0.01 0.04 -0.03 -0.01 0.05 17 6 -0.00 -0.00 -0.00 -0.04 0.01 0.01 0.01 0.00 -0.02 18 6 0.00 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 21 6 -0.01 0.00 0.01 -0.09 0.03 0.09 0.09 -0.03 -0.09 22 6 0.01 -0.00 -0.03 0.07 -0.02 -0.12 -0.07 0.02 0.11 23 6 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.02 0.01 -0.02 24 6 -0.02 0.01 0.02 -0.09 0.03 0.09 0.08 -0.03 -0.09 25 6 0.01 0.00 -0.01 0.06 -0.02 -0.11 -0.07 0.02 0.11 26 6 -0.04 -0.01 -0.05 -0.01 -0.04 0.01 -0.01 -0.03 -0.00 27 6 0.02 -0.04 0.11 -0.00 0.03 -0.03 0.00 0.02 -0.01 28 6 -0.01 -0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.02 0.06 -0.12 0.01 -0.02 0.04 0.00 -0.01 0.01 30 6 0.01 -0.02 0.04 -0.00 0.01 -0.01 0.00 0.00 -0.00 31 6 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.05 -0.12 0.10 0.02 0.00 0.01 0.00 -0.02 0.03 33 1 0.01 -0.01 0.02 0.00 -0.02 0.03 0.00 -0.02 0.03 34 1 -0.20 0.11 0.05 0.09 -0.05 -0.00 0.06 -0.05 0.00 35 1 -0.16 -0.19 -0.06 -0.25 -0.21 -0.13 -0.29 -0.28 -0.15 36 1 -0.03 0.02 -0.01 -0.11 0.04 -0.03 0.00 0.01 -0.03 37 1 0.00 0.00 0.03 -0.02 -0.01 0.28 0.02 0.02 -0.31 38 1 0.03 -0.01 -0.03 0.25 -0.11 -0.09 -0.26 0.11 0.08 39 1 -0.01 0.01 0.04 -0.05 -0.03 0.28 0.03 0.03 -0.28 40 1 0.02 -0.03 -0.01 0.28 -0.09 -0.08 -0.27 0.10 0.08 41 1 -0.20 -0.15 0.36 0.03 -0.02 -0.17 -0.00 -0.04 -0.07 42 1 -0.08 0.13 -0.11 0.05 -0.03 0.05 0.01 0.00 0.02 43 1 -0.17 -0.07 0.32 0.05 0.01 -0.12 0.02 -0.01 -0.05 44 1 0.18 0.02 -0.20 -0.13 -0.14 -0.01 -0.06 -0.09 -0.04 45 1 -0.30 0.02 0.07 0.05 -0.14 -0.09 -0.01 -0.10 -0.06 46 1 0.04 -0.02 -0.16 -0.09 -0.31 -0.17 -0.10 -0.30 -0.15 47 1 -0.03 -0.08 -0.22 -0.10 0.24 0.14 -0.11 0.29 0.18 48 1 -0.00 0.31 0.16 -0.17 -0.09 -0.06 -0.19 -0.09 -0.06 76 77 78 A A A Frequencies -- 1063.1552 1075.8282 1098.5321 Red. masses -- 3.5037 2.1600 2.1603 Frc consts -- 2.3333 1.4730 1.5360 IR Inten -- 64.6672 28.2494 39.5770 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.01 -0.06 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.10 -0.16 0.25 -0.01 0.03 -0.04 -0.00 0.00 -0.01 7 7 -0.03 0.01 -0.04 0.01 -0.00 0.01 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.13 -0.01 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 11 6 0.01 0.16 -0.17 -0.00 -0.05 0.05 0.00 -0.01 0.01 12 6 -0.06 -0.07 0.03 -0.00 0.02 -0.05 0.00 -0.01 -0.02 13 6 0.09 0.11 0.03 0.09 0.03 0.07 0.01 0.08 0.03 14 6 -0.03 0.02 -0.01 0.00 0.01 -0.05 -0.02 -0.06 -0.03 15 6 -0.02 -0.04 0.04 -0.05 -0.05 0.09 -0.02 0.03 0.02 16 6 0.02 -0.00 -0.04 0.06 0.01 -0.11 0.11 0.01 -0.06 17 6 0.00 -0.00 0.00 0.00 -0.01 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.01 -0.02 0.05 -0.06 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.02 0.04 -0.08 0.04 -0.06 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.02 0.00 0.03 0.02 -0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.01 -0.06 0.09 -0.00 -0.03 0.03 27 6 0.01 0.01 0.01 -0.05 0.05 -0.04 -0.01 0.02 -0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.01 0.02 -0.03 0.05 0.01 -0.01 0.01 30 6 0.00 -0.00 0.00 -0.04 0.05 -0.05 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.01 -0.00 0.01 32 1 0.11 0.31 -0.31 -0.01 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.24 0.35 -0.28 -0.07 -0.10 0.08 -0.00 -0.01 0.01 34 1 -0.05 0.03 0.00 0.03 -0.01 -0.02 0.03 -0.05 -0.02 35 1 -0.09 -0.08 -0.05 0.06 0.05 -0.14 -0.19 -0.20 0.18 36 1 -0.05 0.02 -0.02 -0.17 0.06 -0.06 0.71 -0.26 0.25 37 1 0.00 0.01 -0.05 -0.00 0.02 -0.11 0.03 -0.07 0.23 38 1 -0.03 0.01 -0.01 -0.07 0.03 -0.03 0.04 -0.02 0.04 39 1 -0.01 0.01 -0.03 -0.04 0.02 -0.06 0.09 -0.06 0.13 40 1 -0.04 0.02 0.01 -0.09 0.05 0.02 0.10 -0.04 -0.04 41 1 -0.06 -0.06 0.03 0.09 0.04 -0.30 0.04 -0.00 -0.14 42 1 0.00 0.02 -0.00 0.26 -0.16 0.04 0.10 -0.06 0.01 43 1 -0.02 -0.01 0.03 -0.01 0.05 -0.12 -0.01 0.01 -0.03 44 1 -0.16 -0.27 -0.17 -0.11 -0.08 0.03 -0.03 -0.06 -0.03 45 1 -0.19 -0.02 0.03 0.14 -0.07 -0.06 -0.01 -0.05 -0.03 46 1 0.03 -0.02 -0.13 0.10 0.10 -0.17 0.00 0.08 0.08 47 1 -0.02 -0.10 -0.19 0.01 -0.25 -0.37 0.01 -0.01 0.02 48 1 0.01 0.22 0.11 0.08 0.45 0.24 0.03 0.01 0.01 79 80 81 A A A Frequencies -- 1122.2133 1133.7573 1152.5311 Red. masses -- 1.5360 2.3310 1.5435 Frc consts -- 1.1397 1.7654 1.2080 IR Inten -- 17.9652 11.3276 15.0174 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 3 9 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 0.02 0.01 0.01 -0.03 0.02 -0.01 5 7 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 6 7 -0.01 -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 0.03 -0.01 -0.00 0.01 -0.02 0.06 0.05 -0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.00 -0.01 0.01 12 6 -0.01 0.01 0.05 0.00 0.01 0.02 -0.01 0.01 0.00 13 6 0.04 -0.01 -0.08 -0.08 -0.12 -0.05 0.07 -0.00 0.01 14 6 -0.01 -0.03 -0.00 -0.03 0.23 0.02 -0.01 -0.05 -0.04 15 6 0.01 0.04 -0.02 0.06 -0.14 0.02 -0.01 0.04 0.01 16 6 -0.05 -0.01 0.07 -0.01 -0.05 0.01 -0.06 -0.00 0.06 17 6 -0.01 0.00 -0.00 0.01 0.01 -0.05 -0.01 0.01 -0.02 18 6 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.01 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.01 0.01 -0.01 -0.04 0.02 -0.01 -0.03 0.01 0.04 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.06 -0.03 0.01 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.07 23 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.04 24 6 0.00 -0.00 -0.00 0.03 -0.02 0.00 0.06 -0.03 0.01 25 6 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 0.02 -0.06 26 6 0.03 -0.02 0.02 0.02 0.02 0.00 0.00 -0.01 -0.00 27 6 -0.06 0.05 -0.04 -0.01 0.00 -0.01 -0.00 -0.00 0.01 28 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.05 -0.03 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 30 6 -0.07 0.04 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 31 6 0.04 -0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.00 32 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 33 1 0.04 0.05 -0.04 0.04 0.04 -0.03 -0.04 -0.04 0.03 34 1 -0.14 0.09 0.02 0.05 -0.01 0.00 -0.04 0.03 -0.01 35 1 -0.00 -0.03 -0.04 0.09 0.30 -0.23 0.08 0.01 -0.20 36 1 -0.01 0.00 -0.01 0.32 -0.09 0.10 0.07 -0.04 0.01 37 1 -0.00 -0.00 0.01 0.06 -0.04 0.15 0.19 -0.11 0.35 38 1 0.01 -0.01 0.01 -0.08 0.04 -0.01 -0.39 0.19 -0.13 39 1 0.01 -0.00 0.00 0.07 -0.05 0.12 0.19 -0.14 0.42 40 1 0.03 -0.02 0.00 -0.04 0.02 -0.04 -0.42 0.21 -0.13 41 1 -0.01 0.06 -0.12 -0.01 0.04 0.03 -0.04 -0.02 0.06 42 1 0.67 -0.36 -0.05 0.08 -0.05 -0.00 -0.09 0.05 0.01 43 1 -0.30 0.00 0.39 -0.05 -0.00 0.08 0.04 0.00 -0.06 44 1 0.07 0.08 -0.01 0.09 0.14 0.06 -0.07 -0.08 -0.03 45 1 -0.12 -0.04 0.01 -0.04 0.02 0.02 0.06 0.04 0.02 46 1 -0.03 -0.00 0.07 0.03 -0.33 -0.43 -0.00 0.07 0.06 47 1 0.01 0.07 0.10 -0.11 0.03 -0.24 0.02 -0.01 0.02 48 1 -0.02 -0.12 -0.06 -0.13 0.29 0.14 0.02 -0.03 -0.01 82 83 84 A A A Frequencies -- 1159.1836 1168.5985 1187.3628 Red. masses -- 2.1016 1.6326 1.8243 Frc consts -- 1.6638 1.3136 1.5153 IR Inten -- 0.9019 32.5133 20.7414 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.04 0.01 0.03 -0.00 0.00 0.00 4 8 0.06 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.00 5 7 0.00 -0.01 0.03 -0.02 0.03 -0.05 -0.05 -0.03 0.01 6 7 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.03 -0.00 -0.02 7 7 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.06 0.07 8 7 -0.07 0.04 -0.07 -0.02 0.01 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.09 0.07 -0.14 11 6 0.01 0.02 -0.02 -0.01 -0.04 0.04 0.08 -0.05 0.11 12 6 0.01 -0.03 -0.01 0.00 0.00 -0.03 0.04 0.02 -0.00 13 6 -0.13 0.04 -0.01 -0.00 -0.03 0.10 0.01 -0.01 0.01 14 6 0.03 0.02 0.10 -0.01 0.00 0.01 -0.00 -0.01 -0.00 15 6 0.01 -0.03 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.00 16 6 0.09 0.03 -0.13 0.03 0.01 -0.04 0.00 0.00 -0.00 17 6 0.00 -0.01 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.03 -0.03 0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 0.04 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.01 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.02 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.01 0.02 -0.00 0.01 0.04 -0.13 0.00 0.00 -0.01 27 6 0.01 0.00 -0.02 0.02 0.01 -0.04 0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 -0.00 29 6 0.01 -0.01 -0.00 0.03 -0.01 -0.02 0.00 0.00 -0.00 30 6 -0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.00 -0.00 0.00 31 6 -0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 32 1 -0.02 -0.03 0.02 0.04 0.05 -0.03 0.07 0.43 -0.47 33 1 0.09 0.09 -0.05 -0.16 -0.16 0.10 0.61 0.34 -0.07 34 1 0.04 -0.04 0.01 0.20 -0.11 -0.03 0.02 -0.01 -0.00 35 1 -0.17 -0.09 0.50 -0.02 0.00 0.03 0.01 0.00 -0.02 36 1 -0.23 0.07 -0.07 0.01 -0.01 0.00 0.01 -0.01 0.00 37 1 0.10 -0.04 0.13 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 38 1 -0.24 0.12 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.08 -0.07 0.23 -0.01 0.00 -0.00 -0.00 0.00 -0.00 40 1 -0.38 0.17 -0.08 -0.01 0.01 0.00 0.00 -0.00 0.00 41 1 0.09 0.02 -0.13 -0.26 -0.03 0.42 -0.01 0.00 0.03 42 1 0.19 -0.10 -0.01 0.22 -0.11 -0.04 0.01 -0.00 -0.00 43 1 -0.08 -0.01 0.14 -0.25 -0.05 0.45 -0.01 -0.00 0.02 44 1 0.13 0.14 0.05 -0.19 -0.26 -0.08 0.07 0.06 0.01 45 1 -0.12 -0.10 -0.05 0.25 0.26 0.10 0.09 0.06 0.02 46 1 -0.01 -0.05 0.01 -0.00 -0.03 -0.01 -0.00 0.00 0.01 47 1 -0.01 0.02 0.05 -0.01 0.01 0.01 0.00 0.00 0.01 48 1 0.00 -0.06 -0.04 -0.01 0.01 0.01 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1205.1138 1215.2910 1224.2821 Red. masses -- 2.2237 1.2224 1.7035 Frc consts -- 1.9028 1.0637 1.5044 IR Inten -- 5.9649 2.3448 54.0389 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 -0.04 0.02 0.02 3 9 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.03 0.01 0.02 4 8 -0.03 0.04 -0.01 -0.00 0.00 0.00 -0.03 0.02 -0.01 5 7 -0.02 0.03 -0.06 0.00 -0.00 0.00 0.02 -0.03 0.04 6 7 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 7 7 0.02 -0.00 0.02 -0.00 0.00 -0.00 -0.02 0.00 -0.01 8 7 -0.05 0.02 -0.02 0.00 -0.00 0.01 -0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 10 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 11 6 -0.01 -0.03 0.03 0.00 0.00 -0.00 0.00 0.02 -0.03 12 6 -0.02 0.04 0.06 -0.00 0.00 -0.00 -0.01 0.03 0.01 13 6 0.14 -0.11 -0.13 0.00 -0.00 0.00 0.06 -0.03 0.00 14 6 -0.08 0.02 0.08 -0.00 -0.00 -0.00 -0.04 -0.02 0.03 15 6 0.08 -0.01 -0.03 0.00 0.00 0.00 0.03 0.01 -0.01 16 6 0.06 0.01 -0.06 -0.00 -0.00 0.00 0.03 0.01 -0.03 17 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.00 -0.00 0.00 0.01 0.00 -0.05 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.07 0.04 -0.06 0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 0.01 -0.01 0.05 0.00 -0.00 0.00 0.09 -0.05 0.02 27 6 -0.02 -0.00 0.03 -0.00 0.00 -0.00 -0.04 0.03 -0.03 28 6 -0.03 0.00 0.03 0.00 -0.00 -0.00 0.05 -0.00 -0.05 29 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 30 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.03 0.03 -0.04 31 6 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.10 -0.05 -0.01 32 1 0.08 0.15 -0.11 -0.01 -0.01 0.01 -0.07 -0.13 0.11 33 1 -0.18 -0.17 0.10 0.01 0.01 -0.01 0.16 0.15 -0.09 34 1 -0.29 0.15 0.01 0.01 -0.01 -0.00 0.12 -0.05 -0.02 35 1 -0.20 -0.03 0.36 0.01 0.01 -0.01 -0.02 0.04 0.12 36 1 -0.01 0.00 0.01 0.09 -0.03 0.04 0.01 -0.01 0.01 37 1 -0.01 0.01 -0.03 -0.10 0.08 -0.39 0.00 -0.00 0.01 38 1 0.01 -0.00 -0.00 0.55 -0.26 0.07 -0.04 0.02 -0.01 39 1 -0.01 0.01 -0.00 0.13 -0.13 0.50 -0.02 0.01 -0.04 40 1 -0.05 0.01 -0.00 -0.34 0.15 -0.02 0.01 0.00 0.00 41 1 0.06 0.02 -0.10 -0.02 -0.00 0.02 -0.44 -0.01 0.62 42 1 -0.07 0.04 -0.00 -0.01 0.00 0.00 -0.12 0.05 0.03 43 1 0.11 0.03 -0.21 0.00 0.00 -0.01 0.09 0.05 -0.24 44 1 -0.17 -0.23 -0.13 0.01 0.01 0.01 0.07 0.16 0.09 45 1 0.17 0.32 0.18 -0.01 -0.02 -0.01 -0.11 -0.26 -0.10 46 1 -0.08 -0.25 -0.06 -0.00 -0.00 -0.00 -0.04 -0.08 0.00 47 1 -0.04 0.19 0.13 0.00 0.00 0.00 -0.00 0.07 0.06 48 1 -0.14 -0.10 -0.06 -0.00 -0.00 -0.00 -0.05 -0.04 -0.02 88 89 90 A A A Frequencies -- 1243.5852 1248.2917 1249.6957 Red. masses -- 2.2361 1.9945 2.1204 Frc consts -- 2.0375 1.8311 1.9511 IR Inten -- 11.8427 4.1791 6.4360 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 2 9 0.02 -0.01 -0.01 0.03 -0.01 -0.02 -0.01 0.00 0.01 3 9 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.03 0.02 -0.00 0.01 -0.01 0.00 5 7 -0.01 -0.02 0.01 -0.05 -0.04 0.00 0.03 0.02 0.00 6 7 0.03 0.01 0.00 0.07 0.02 0.02 -0.04 -0.01 -0.01 7 7 -0.03 0.01 -0.03 -0.06 0.03 -0.07 0.03 -0.01 0.03 8 7 0.02 0.01 -0.06 -0.01 -0.01 0.02 0.01 0.00 -0.02 9 7 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.06 0.03 -0.05 10 6 -0.00 -0.01 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 11 6 -0.00 -0.00 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.02 12 6 0.00 0.02 -0.01 0.02 0.04 -0.01 -0.01 -0.02 0.01 13 6 0.05 -0.02 0.02 0.07 -0.04 0.02 -0.03 0.02 -0.01 14 6 -0.02 -0.03 0.03 -0.03 -0.00 -0.01 0.02 -0.00 0.01 15 6 0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 16 6 -0.01 0.01 -0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 17 6 -0.12 0.05 -0.06 0.04 -0.02 0.02 -0.05 0.02 -0.03 18 6 -0.07 0.01 0.03 0.02 -0.00 -0.01 -0.03 0.01 -0.00 19 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 20 6 0.12 -0.06 0.13 -0.03 0.02 -0.04 0.06 -0.03 0.05 21 6 0.04 -0.02 0.01 -0.05 0.03 -0.01 -0.07 0.03 -0.01 22 6 -0.02 0.02 -0.06 0.03 -0.02 0.03 0.04 -0.02 0.01 23 6 -0.06 0.03 -0.04 0.10 -0.06 0.09 0.16 -0.09 0.14 24 6 -0.07 0.03 -0.02 0.03 -0.02 0.03 0.00 -0.01 0.04 25 6 0.05 -0.03 0.05 -0.02 0.02 -0.05 -0.00 0.01 -0.06 26 6 -0.02 0.02 -0.02 -0.02 0.02 -0.02 0.01 -0.01 0.01 27 6 0.02 -0.02 0.01 0.02 -0.02 0.01 -0.01 0.01 -0.01 28 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 29 6 0.01 0.00 -0.02 0.01 0.01 -0.02 -0.00 -0.00 0.01 30 6 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 31 6 -0.06 0.03 0.01 -0.07 0.03 0.02 0.03 -0.01 -0.01 32 1 -0.10 -0.21 0.19 -0.21 -0.44 0.40 0.10 0.21 -0.19 33 1 0.20 0.16 -0.07 0.45 0.33 -0.14 -0.21 -0.16 0.06 34 1 0.02 0.00 0.00 0.05 -0.02 -0.01 -0.03 0.01 0.00 35 1 0.06 0.06 -0.01 -0.02 0.02 0.01 0.03 0.01 -0.03 36 1 0.62 -0.25 0.31 -0.15 0.06 -0.08 0.31 -0.11 0.16 37 1 0.01 -0.01 -0.10 -0.11 0.07 -0.17 -0.23 0.14 -0.47 38 1 -0.12 0.07 -0.09 0.03 -0.02 0.04 -0.06 0.04 -0.00 39 1 -0.14 0.09 -0.22 0.04 -0.02 0.01 -0.06 0.06 -0.19 40 1 0.06 -0.03 0.06 -0.20 0.11 -0.08 -0.42 0.21 -0.13 41 1 0.10 -0.01 -0.12 0.09 -0.01 -0.10 -0.03 0.00 0.03 42 1 0.05 -0.02 -0.02 0.07 -0.03 -0.03 -0.04 0.02 0.01 43 1 -0.02 -0.02 0.07 -0.00 -0.01 0.03 -0.01 0.00 0.01 44 1 0.01 0.05 0.05 -0.04 -0.02 0.03 0.02 0.02 -0.01 45 1 0.01 -0.04 -0.03 0.11 0.08 0.02 -0.06 -0.06 -0.02 46 1 -0.02 -0.04 0.02 -0.02 -0.05 -0.02 0.01 0.03 0.02 47 1 0.00 0.03 0.05 -0.01 0.04 0.02 0.01 -0.02 -0.00 48 1 -0.02 -0.03 -0.02 -0.03 -0.00 0.00 0.02 -0.01 -0.00 91 92 93 A A A Frequencies -- 1262.9337 1272.3890 1328.2790 Red. masses -- 2.4190 1.6701 1.5700 Frc consts -- 2.2733 1.5931 1.6321 IR Inten -- 30.0187 31.0273 7.7286 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 -0.07 0.02 0.05 -0.02 0.00 0.02 -0.01 0.00 0.00 3 9 -0.01 0.01 0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 4 8 0.06 -0.02 -0.00 -0.04 0.02 -0.00 0.02 -0.02 -0.01 5 7 -0.07 0.01 -0.05 0.05 -0.01 0.04 -0.04 0.00 -0.02 6 7 0.06 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.01 0.01 7 7 -0.03 0.02 -0.04 0.01 -0.01 0.02 -0.00 0.02 -0.03 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.04 -0.01 0.03 11 6 -0.00 -0.05 0.06 0.00 0.03 -0.03 -0.00 -0.01 0.01 12 6 0.05 0.00 0.02 -0.03 0.02 -0.01 0.01 -0.03 -0.02 13 6 -0.10 0.06 -0.07 0.09 -0.04 0.04 -0.03 0.08 0.03 14 6 0.05 0.01 0.00 -0.06 -0.04 0.01 -0.08 -0.10 -0.05 15 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.06 -0.01 0.02 16 6 -0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.01 -0.00 17 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 -0.00 18 6 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.02 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 25 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.02 0.04 -0.04 0.03 -0.01 -0.01 0.01 -0.02 27 6 -0.05 0.03 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 28 6 0.05 -0.03 0.01 0.05 -0.04 0.03 -0.04 0.02 0.01 29 6 -0.00 -0.02 0.06 0.04 -0.03 0.02 -0.03 0.01 0.01 30 6 0.02 0.02 -0.07 0.03 -0.01 -0.02 0.02 -0.01 0.01 31 6 0.17 -0.05 -0.10 0.02 0.03 -0.11 0.03 -0.01 -0.00 32 1 -0.09 -0.21 0.19 0.01 0.05 -0.05 0.09 0.08 -0.04 33 1 0.23 0.12 -0.03 -0.05 -0.01 -0.02 0.02 0.01 0.00 34 1 -0.31 0.16 0.04 0.09 -0.04 -0.01 -0.17 0.09 0.02 35 1 -0.02 -0.08 -0.01 0.09 0.18 0.05 0.40 0.69 0.29 36 1 0.07 -0.02 0.04 -0.06 0.02 -0.03 0.00 -0.01 -0.01 37 1 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.02 0.02 -0.06 38 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 0.02 -0.00 39 1 -0.02 0.01 -0.03 0.01 -0.01 0.02 0.03 -0.02 0.06 40 1 -0.01 -0.01 0.00 0.02 -0.00 0.00 0.08 -0.04 0.01 41 1 -0.01 0.04 -0.08 0.20 0.03 -0.33 -0.03 -0.01 0.04 42 1 -0.37 0.17 0.09 -0.41 0.21 0.05 0.12 -0.07 0.01 43 1 -0.16 -0.02 0.26 -0.29 -0.06 0.54 0.07 -0.01 -0.07 44 1 -0.09 -0.25 -0.18 0.02 0.11 0.08 0.10 0.11 0.05 45 1 0.20 0.36 0.16 -0.09 -0.26 -0.11 0.03 0.10 0.03 46 1 0.02 0.07 0.03 -0.03 -0.09 -0.01 0.00 -0.11 -0.04 47 1 0.01 -0.05 -0.03 -0.01 0.08 0.05 -0.08 0.18 0.03 48 1 0.04 -0.00 -0.00 -0.07 -0.01 -0.00 -0.16 0.10 0.06 94 95 96 A A A Frequencies -- 1331.4360 1336.8602 1342.0438 Red. masses -- 1.4277 3.3058 4.4548 Frc consts -- 1.4912 3.4810 4.7273 IR Inten -- 6.2095 28.9606 13.9708 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 -0.02 0.06 -0.02 -0.05 3 9 0.01 -0.00 -0.00 -0.05 0.02 0.03 -0.12 0.04 0.07 4 8 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.04 -0.01 -0.02 5 7 -0.01 0.00 -0.00 -0.13 -0.04 -0.03 0.04 0.03 -0.01 6 7 -0.00 -0.00 0.00 -0.13 -0.06 0.00 0.08 0.03 0.01 7 7 -0.00 0.00 -0.00 -0.03 0.10 -0.14 0.03 -0.05 0.08 8 7 -0.00 -0.01 0.04 0.00 -0.00 0.00 0.01 -0.00 -0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.01 -0.00 0.00 0.20 -0.04 0.17 -0.11 0.02 -0.09 11 6 0.00 -0.00 0.00 0.00 -0.03 0.03 -0.01 0.01 -0.01 12 6 0.00 -0.00 -0.00 0.05 -0.01 -0.00 -0.02 -0.03 -0.02 13 6 0.00 0.01 0.00 0.03 -0.01 -0.01 -0.03 0.05 -0.02 14 6 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.02 -0.03 -0.05 15 6 0.01 -0.00 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.01 16 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 17 6 -0.04 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.03 0.02 -0.07 0.00 0.00 0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.09 -0.03 -0.08 0.00 -0.00 -0.00 -0.01 0.01 -0.01 21 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 22 6 -0.04 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.05 0.02 0.04 -0.00 0.00 0.00 -0.02 0.00 0.02 24 6 -0.00 -0.00 0.04 0.00 -0.00 0.00 0.01 -0.00 -0.00 25 6 0.03 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 -0.00 26 6 0.00 0.00 -0.01 -0.01 -0.02 0.07 -0.07 -0.03 0.15 27 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.07 -0.02 -0.05 28 6 -0.01 0.01 0.01 0.12 -0.04 -0.05 0.26 -0.10 -0.12 29 6 -0.01 0.00 0.00 0.06 -0.02 -0.04 0.10 -0.02 -0.09 30 6 0.01 -0.00 0.00 -0.06 0.04 -0.02 -0.13 0.08 -0.02 31 6 0.01 -0.00 -0.01 -0.06 0.01 0.05 -0.12 0.01 0.15 32 1 0.01 0.01 -0.01 0.45 0.40 -0.23 -0.23 -0.20 0.11 33 1 0.00 0.00 0.00 0.18 0.12 -0.03 -0.13 -0.08 0.04 34 1 0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.44 0.23 0.04 35 1 0.05 0.10 0.04 -0.12 -0.19 -0.08 0.15 0.31 0.21 36 1 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 37 1 0.15 -0.12 0.49 0.01 -0.00 0.02 0.02 -0.02 0.06 38 1 0.35 -0.17 0.05 0.02 -0.01 0.00 0.08 -0.04 0.01 39 1 -0.15 0.13 -0.44 -0.00 0.00 -0.02 -0.01 0.01 -0.07 40 1 -0.47 0.22 -0.06 -0.01 0.01 -0.00 -0.04 0.01 -0.01 41 1 -0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.04 -0.03 0.01 42 1 0.02 -0.01 0.00 -0.16 0.10 -0.03 -0.17 0.13 -0.10 43 1 0.01 -0.00 -0.01 -0.11 0.04 0.05 -0.16 0.10 -0.03 44 1 0.01 0.01 0.00 0.29 0.35 0.14 -0.06 -0.05 0.03 45 1 0.00 0.01 0.00 0.01 0.05 0.01 -0.02 0.11 0.03 46 1 0.00 -0.02 -0.02 -0.01 0.03 0.01 0.03 -0.02 -0.02 47 1 -0.01 0.02 -0.01 0.02 -0.05 0.00 -0.06 0.11 0.02 48 1 -0.02 0.01 0.01 0.04 -0.02 -0.01 -0.06 0.09 0.05 97 98 99 A A A Frequencies -- 1356.6609 1380.5583 1381.5558 Red. masses -- 4.8669 2.2456 2.1757 Frc consts -- 5.2777 2.5216 2.4467 IR Inten -- 8.1343 2.7863 0.4248 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 -0.01 0.00 0.00 0.01 -0.00 -0.00 3 9 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 4 8 0.01 -0.00 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.01 5 7 0.01 -0.01 0.01 -0.12 0.03 -0.08 0.04 -0.01 0.02 6 7 -0.01 -0.00 -0.01 0.09 0.00 0.05 -0.04 -0.00 -0.02 7 7 -0.00 0.00 -0.00 0.08 -0.01 0.06 -0.04 0.01 -0.03 8 7 0.02 0.03 -0.11 -0.00 -0.00 0.02 0.00 -0.01 0.03 9 7 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.01 -0.00 0.00 -0.04 0.02 -0.04 0.02 -0.01 0.02 11 6 0.00 0.00 -0.00 -0.06 -0.02 -0.01 0.03 -0.00 0.02 12 6 -0.00 0.00 -0.00 -0.01 -0.09 -0.02 0.03 0.07 0.04 13 6 -0.00 -0.01 0.01 0.05 0.02 -0.01 -0.03 -0.01 -0.02 14 6 0.00 -0.00 0.06 0.01 0.01 -0.04 0.03 0.01 -0.13 15 6 -0.01 0.00 -0.02 -0.00 0.01 0.02 0.02 -0.03 0.03 16 6 -0.01 0.02 -0.04 -0.02 -0.00 0.03 -0.05 -0.00 0.06 17 6 0.10 -0.01 -0.03 -0.01 -0.00 0.01 -0.02 -0.00 0.02 18 6 -0.07 -0.06 0.22 0.01 0.01 -0.05 0.03 0.03 -0.10 19 6 0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.20 0.08 0.12 -0.02 -0.00 0.05 -0.03 -0.00 0.09 21 6 -0.00 0.02 -0.19 -0.00 0.00 -0.02 -0.00 0.00 -0.03 22 6 0.10 -0.04 -0.02 0.03 -0.01 -0.01 0.06 -0.03 -0.01 23 6 -0.19 0.05 0.27 -0.03 0.01 0.03 -0.05 0.02 0.05 24 6 0.06 -0.01 -0.11 -0.01 0.01 -0.03 -0.02 0.02 -0.06 25 6 0.12 -0.05 -0.05 0.03 -0.01 0.00 0.05 -0.02 0.00 26 6 -0.00 0.01 -0.01 0.07 -0.05 -0.00 0.05 -0.03 0.02 27 6 0.01 -0.00 -0.01 -0.05 0.00 0.06 -0.03 -0.01 0.05 28 6 -0.02 0.01 0.01 -0.03 0.03 -0.03 -0.01 0.03 -0.05 29 6 -0.02 0.01 0.01 0.05 -0.03 0.01 0.05 -0.03 -0.00 30 6 0.02 -0.01 0.00 -0.02 -0.00 0.03 -0.03 -0.00 0.04 31 6 0.01 -0.00 -0.01 -0.02 0.04 -0.06 -0.03 0.04 -0.04 32 1 0.01 0.01 -0.01 -0.09 -0.09 0.05 0.05 0.05 -0.03 33 1 0.01 0.01 -0.01 -0.17 -0.09 0.02 0.08 0.03 0.00 34 1 -0.10 0.06 0.02 0.23 -0.12 -0.02 0.15 -0.08 -0.02 35 1 0.01 -0.08 -0.16 -0.14 -0.09 0.23 -0.17 0.04 0.62 36 1 0.06 0.00 -0.06 -0.03 0.01 -0.00 -0.06 0.01 0.00 37 1 0.12 -0.07 0.16 -0.01 0.01 -0.05 -0.02 0.02 -0.09 38 1 0.54 -0.25 0.04 -0.04 0.03 -0.02 -0.09 0.05 -0.04 39 1 -0.02 0.06 -0.41 0.00 -0.00 0.00 0.00 -0.00 0.01 40 1 -0.00 0.01 -0.08 0.00 0.00 -0.00 0.01 -0.00 -0.01 41 1 -0.01 -0.00 0.03 0.01 0.00 -0.04 0.02 0.00 -0.03 42 1 0.04 -0.03 0.01 -0.10 0.05 0.02 -0.05 0.02 0.01 43 1 0.02 -0.01 -0.00 -0.02 -0.00 0.03 -0.00 0.00 0.00 44 1 -0.01 -0.00 0.01 0.43 0.58 0.28 -0.25 -0.39 -0.26 45 1 0.01 -0.02 -0.01 0.01 0.23 0.09 -0.05 -0.25 -0.08 46 1 -0.02 0.02 0.07 -0.01 -0.03 -0.08 0.08 0.04 -0.09 47 1 0.03 -0.03 0.05 0.01 -0.04 -0.08 -0.09 0.11 -0.06 48 1 0.01 -0.02 -0.03 0.01 -0.05 0.00 -0.01 0.09 0.07 100 101 102 A A A Frequencies -- 1388.3251 1397.3337 1402.5705 Red. masses -- 6.1438 2.2277 2.7372 Frc consts -- 6.9770 2.5627 3.1725 IR Inten -- 1.3696 4.6083 36.5055 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 8 -0.03 0.01 0.02 0.01 0.00 -0.02 -0.02 0.01 0.01 5 7 -0.01 0.00 0.00 0.15 -0.00 0.12 -0.02 0.00 -0.01 6 7 0.00 -0.00 0.01 -0.07 0.00 -0.05 0.01 -0.00 0.01 7 7 0.01 -0.00 0.01 -0.08 -0.01 -0.03 0.01 0.00 0.01 8 7 -0.01 -0.02 0.07 -0.00 -0.00 -0.00 0.04 0.03 -0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.01 0.05 0.04 -0.02 -0.01 -0.00 -0.00 12 6 -0.02 -0.02 -0.02 -0.12 -0.11 -0.09 0.01 0.01 0.01 13 6 0.06 -0.03 0.00 0.03 0.01 0.02 0.01 -0.03 0.01 14 6 0.02 0.03 -0.08 0.02 0.02 -0.03 0.06 0.02 -0.13 15 6 0.00 0.01 0.04 -0.00 0.01 0.02 0.01 -0.01 0.04 16 6 -0.03 -0.00 0.04 -0.01 -0.01 0.02 -0.08 0.00 0.08 17 6 -0.03 -0.00 0.03 -0.01 0.00 -0.00 0.02 0.01 -0.05 18 6 0.04 0.04 -0.17 0.00 0.00 -0.01 -0.05 -0.05 0.20 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 -0.03 -0.01 0.11 0.00 -0.00 0.00 0.01 0.01 -0.10 21 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.02 -0.01 0.03 22 6 0.08 -0.04 -0.01 0.00 -0.00 -0.00 -0.09 0.04 0.00 23 6 -0.06 0.02 0.06 -0.00 0.00 0.00 0.05 -0.02 -0.04 24 6 -0.04 0.03 -0.08 -0.00 0.00 -0.00 0.05 -0.03 0.08 25 6 0.08 -0.04 0.01 0.00 -0.00 0.00 -0.08 0.04 -0.02 26 6 -0.18 0.12 -0.06 0.02 -0.02 -0.01 -0.01 0.01 -0.02 27 6 0.07 0.04 -0.20 -0.02 0.00 0.02 -0.00 0.01 -0.02 28 6 0.09 -0.15 0.25 -0.01 0.01 -0.01 0.00 -0.02 0.05 29 6 -0.18 0.11 -0.03 0.02 -0.01 0.00 -0.02 0.01 -0.00 30 6 0.08 0.03 -0.19 -0.01 -0.00 0.01 0.01 0.00 -0.03 31 6 0.10 -0.15 0.22 0.00 0.01 -0.02 0.01 -0.01 0.02 32 1 -0.01 -0.02 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.01 33 1 -0.01 0.01 -0.01 0.12 0.09 -0.04 -0.01 -0.00 -0.00 34 1 0.34 -0.18 -0.02 -0.16 0.09 0.01 0.20 -0.08 -0.01 35 1 -0.22 -0.12 0.36 -0.13 -0.09 0.16 -0.31 -0.14 0.71 36 1 -0.12 0.03 -0.01 0.00 0.00 0.00 0.18 -0.05 0.02 37 1 -0.03 0.03 -0.12 -0.00 0.00 -0.01 0.04 -0.03 0.09 38 1 -0.16 0.09 -0.06 -0.01 0.00 -0.00 0.22 -0.11 0.05 39 1 0.00 -0.01 0.04 -0.00 0.00 0.00 -0.00 0.01 -0.09 40 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.05 -0.01 -0.00 41 1 -0.04 0.03 -0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.02 42 1 0.02 0.01 -0.05 -0.03 0.01 0.01 -0.04 0.02 -0.00 43 1 -0.06 0.02 0.03 -0.00 -0.00 0.00 -0.03 0.00 0.03 44 1 0.12 0.20 0.10 -0.03 0.16 0.27 0.05 0.05 -0.04 45 1 0.07 0.10 0.04 0.40 0.66 0.26 0.02 -0.08 -0.02 46 1 -0.00 -0.05 -0.13 -0.01 -0.04 -0.10 0.06 0.02 -0.12 47 1 0.01 -0.04 -0.12 0.02 -0.05 -0.09 -0.06 0.05 -0.12 48 1 0.00 -0.06 0.01 0.02 -0.08 -0.01 -0.00 0.01 0.04 103 104 105 A A A Frequencies -- 1413.1118 1436.5476 1453.2355 Red. masses -- 1.2409 4.9618 2.0881 Frc consts -- 1.4600 6.0329 2.5982 IR Inten -- 9.0706 16.4043 16.2864 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 4 8 -0.01 0.01 -0.00 -0.02 0.00 0.01 -0.02 -0.01 0.05 5 7 0.00 -0.00 0.01 0.01 0.09 -0.11 0.04 0.02 0.01 6 7 -0.00 -0.00 0.00 0.16 0.13 -0.05 -0.03 -0.02 0.01 7 7 0.01 -0.00 0.00 -0.22 -0.03 -0.10 -0.00 0.00 -0.00 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 -0.19 -0.21 0.13 0.03 0.03 -0.02 11 6 -0.01 0.00 -0.01 0.29 0.03 0.14 -0.03 -0.02 0.01 12 6 -0.01 -0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 13 6 0.02 -0.01 0.00 0.02 0.01 -0.03 -0.04 0.08 -0.10 14 6 0.01 0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.03 0.04 15 6 -0.00 -0.11 -0.08 0.00 -0.01 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 22 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.02 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.09 -0.02 -0.06 27 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.09 0.04 0.03 28 6 -0.01 -0.00 0.01 0.00 -0.02 0.04 0.02 -0.05 0.10 29 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.08 -0.01 -0.07 30 6 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.04 0.02 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.03 0.08 32 1 -0.00 -0.01 0.01 0.00 0.23 -0.28 -0.01 -0.05 0.06 33 1 0.00 0.01 -0.01 -0.15 -0.35 0.33 0.07 0.06 -0.03 34 1 -0.00 -0.01 -0.01 0.23 -0.12 -0.02 0.62 -0.34 -0.05 35 1 -0.06 -0.07 0.01 0.02 0.01 -0.05 0.20 0.18 -0.17 36 1 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 38 1 -0.00 0.00 0.00 0.02 -0.01 0.00 0.04 -0.02 -0.01 39 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.05 40 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.04 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.00 0.02 -0.05 0.05 0.06 -0.22 42 1 -0.01 0.01 0.00 -0.08 0.05 -0.01 -0.21 0.14 -0.06 43 1 -0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.06 -0.13 44 1 0.04 0.07 0.05 0.08 0.16 0.19 -0.02 -0.11 -0.21 45 1 0.04 0.07 0.03 -0.34 -0.04 -0.02 0.18 0.12 0.09 46 1 0.20 0.38 0.40 0.00 0.02 0.07 -0.03 -0.02 0.09 47 1 -0.22 0.35 0.38 -0.01 0.02 0.05 0.01 -0.00 -0.02 48 1 -0.00 0.53 0.12 -0.02 0.06 0.01 -0.10 0.01 -0.01 106 107 108 A A A Frequencies -- 1466.5779 1481.3775 1500.4840 Red. masses -- 3.3188 1.5562 1.1138 Frc consts -- 4.2057 2.0121 1.4775 IR Inten -- 15.7959 38.2469 6.6057 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 4 8 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 5 7 -0.00 -0.00 0.00 -0.04 -0.06 0.03 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 -0.00 8 7 -0.01 -0.02 0.05 -0.00 0.00 -0.00 0.01 -0.01 0.01 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.09 0.02 -0.05 -0.01 0.00 0.01 13 6 0.01 -0.01 0.00 -0.01 -0.02 0.05 -0.01 -0.01 0.03 14 6 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.03 16 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 17 6 0.03 -0.02 0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 0.04 -0.12 0.00 0.00 -0.00 0.01 -0.00 -0.00 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.04 0.00 0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.15 -0.09 0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.11 0.07 -0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 -0.08 0.03 0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.13 -0.08 0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.11 0.07 -0.13 -0.00 0.00 -0.00 -0.01 0.00 -0.00 26 6 -0.02 0.00 0.02 0.07 -0.01 -0.07 0.03 -0.00 -0.03 27 6 0.02 -0.01 -0.00 -0.05 0.03 0.00 -0.02 0.01 0.00 28 6 -0.00 0.01 -0.02 -0.01 -0.03 0.08 -0.01 -0.01 0.03 29 6 -0.02 0.00 0.01 0.04 -0.01 -0.03 0.02 -0.00 -0.02 30 6 0.01 -0.01 -0.00 -0.03 0.02 0.01 -0.01 0.00 0.01 31 6 0.00 0.01 -0.02 -0.00 -0.01 0.03 0.00 -0.01 0.01 32 1 0.00 0.00 -0.00 0.02 0.04 -0.03 -0.00 -0.00 -0.00 33 1 -0.01 -0.00 0.00 -0.05 -0.01 -0.02 -0.00 -0.00 0.00 34 1 -0.07 0.03 0.00 -0.19 0.09 0.01 -0.12 0.08 0.02 35 1 -0.00 -0.01 -0.03 -0.02 -0.01 0.02 -0.02 0.04 0.09 36 1 -0.10 0.04 -0.05 -0.00 0.00 0.00 0.01 -0.00 0.01 37 1 -0.04 0.08 -0.51 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 0.31 -0.13 -0.11 0.00 -0.00 -0.00 0.01 -0.01 0.00 39 1 -0.03 0.08 -0.47 0.00 0.00 -0.00 0.00 -0.00 0.01 40 1 0.33 -0.14 -0.08 0.00 -0.00 -0.00 0.01 -0.01 0.00 41 1 -0.00 -0.01 0.04 -0.02 0.04 -0.06 -0.01 0.01 -0.03 42 1 0.04 -0.03 0.01 -0.13 0.08 -0.03 -0.04 0.03 -0.01 43 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.00 0.01 -0.02 44 1 -0.01 0.00 0.04 -0.34 -0.23 0.57 0.05 0.03 -0.10 45 1 -0.03 0.01 -0.01 -0.54 0.28 -0.05 0.08 -0.09 -0.01 46 1 -0.00 -0.00 -0.01 0.02 0.02 -0.03 -0.22 -0.33 -0.15 47 1 0.00 -0.00 0.02 -0.02 0.01 -0.02 0.28 -0.27 0.53 48 1 0.02 0.01 0.00 0.01 -0.02 -0.00 0.47 0.30 0.08 109 110 111 A A A Frequencies -- 1502.9364 1507.4401 1511.7223 Red. masses -- 1.5184 1.1964 3.0696 Frc consts -- 2.0208 1.6018 4.1331 IR Inten -- 20.8049 11.2048 58.3929 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 4 8 -0.02 -0.00 0.03 0.01 -0.00 -0.01 0.02 0.00 -0.02 5 7 0.02 0.01 -0.01 -0.04 -0.04 0.03 0.14 0.20 -0.14 6 7 -0.02 -0.01 0.01 0.02 0.02 -0.01 -0.08 -0.09 0.06 7 7 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.01 -0.02 8 7 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.02 0.02 -0.01 -0.02 -0.02 0.02 0.07 0.09 -0.06 11 6 -0.01 -0.01 0.01 0.01 0.03 -0.03 -0.02 -0.12 0.12 12 6 0.04 -0.01 -0.01 -0.00 0.02 -0.00 -0.03 -0.06 0.02 13 6 0.01 0.03 -0.09 -0.01 -0.01 0.03 -0.01 -0.04 0.07 14 6 0.00 -0.00 -0.01 0.03 0.02 -0.02 0.02 0.02 -0.01 15 6 0.01 0.01 -0.03 0.04 0.02 -0.02 0.02 0.01 -0.00 16 6 -0.02 -0.00 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 17 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 26 6 -0.06 -0.00 0.09 0.02 0.00 -0.02 0.04 -0.00 -0.04 27 6 0.05 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 28 6 0.01 0.03 -0.08 -0.00 -0.01 0.02 -0.01 -0.01 0.04 29 6 -0.04 0.00 0.04 0.01 -0.00 -0.01 0.02 -0.00 -0.01 30 6 0.04 -0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 31 6 -0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.01 32 1 -0.00 -0.03 0.04 0.01 0.05 -0.05 -0.06 -0.20 0.21 33 1 0.04 0.02 -0.00 -0.06 -0.02 -0.01 0.23 0.07 0.07 34 1 0.40 -0.22 -0.03 -0.13 0.07 0.01 -0.31 0.15 0.02 35 1 0.02 0.06 0.05 -0.05 -0.06 0.05 -0.07 -0.09 0.04 36 1 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 37 1 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 0.00 39 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 40 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 41 1 0.02 -0.03 0.06 -0.00 0.01 -0.02 -0.02 0.02 -0.00 42 1 0.10 -0.07 0.04 -0.02 0.02 -0.01 -0.06 0.04 -0.01 43 1 -0.01 -0.02 0.08 0.00 0.01 -0.02 -0.01 0.01 -0.01 44 1 -0.20 -0.15 0.33 0.05 0.02 -0.13 0.08 0.15 0.17 45 1 -0.33 0.28 0.03 0.18 -0.05 0.00 -0.45 -0.27 -0.11 46 1 -0.22 -0.26 0.21 -0.26 -0.23 0.54 -0.08 -0.06 0.24 47 1 0.21 -0.23 0.14 0.18 -0.27 -0.22 0.05 -0.09 -0.17 48 1 -0.07 0.26 0.06 -0.53 0.21 0.04 -0.28 0.04 0.01 112 113 114 A A A Frequencies -- 1533.1318 1555.0926 1580.4940 Red. masses -- 3.3743 3.8686 6.8097 Frc consts -- 4.6729 5.5121 10.0222 IR Inten -- 9.4468 209.3725 38.6259 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.05 0.01 0.03 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 0.03 -0.02 0.05 0.00 -0.00 -0.00 -0.25 0.13 -0.21 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.01 10 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 13 6 -0.00 0.01 -0.02 0.04 -0.03 0.02 0.01 -0.01 0.03 14 6 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.09 15 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 16 6 -0.06 0.05 -0.10 -0.01 0.00 0.00 0.31 -0.21 0.37 17 6 -0.19 0.04 0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 18 6 0.24 -0.06 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.07 19 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.03 -0.02 0.05 -0.00 0.00 -0.00 0.11 -0.06 0.06 21 6 0.00 0.01 -0.10 0.00 -0.00 0.00 0.01 0.00 -0.03 22 6 -0.09 0.04 0.01 -0.00 0.00 -0.00 -0.06 0.03 -0.02 23 6 0.07 -0.05 0.12 0.00 0.00 -0.00 0.03 -0.03 0.13 24 6 0.04 -0.00 -0.12 -0.00 0.00 0.00 -0.01 0.02 -0.15 25 6 -0.16 0.07 -0.01 0.00 -0.00 -0.00 -0.09 0.04 0.04 26 6 -0.00 0.00 0.01 -0.12 0.11 -0.11 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.03 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.18 -0.06 -0.10 0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 -0.06 0.07 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.11 -0.03 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.22 -0.08 -0.09 -0.00 0.00 -0.00 32 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 33 1 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 34 1 0.09 -0.04 0.00 0.07 -0.04 0.00 -0.10 0.06 -0.01 35 1 0.00 -0.00 0.05 -0.07 -0.06 0.06 0.05 0.06 -0.30 36 1 0.13 -0.10 0.21 0.00 -0.00 -0.00 -0.10 0.03 -0.04 37 1 0.14 -0.11 0.28 -0.00 0.00 -0.00 0.08 -0.05 0.15 38 1 0.36 -0.18 0.09 -0.00 0.00 -0.00 0.22 -0.10 0.02 39 1 0.19 -0.13 0.31 -0.00 0.00 -0.00 0.14 -0.10 0.29 40 1 0.43 -0.20 0.09 -0.00 0.00 -0.00 0.25 -0.13 0.10 41 1 0.00 -0.00 -0.00 0.27 0.00 -0.37 -0.00 -0.00 -0.00 42 1 0.01 -0.00 0.00 0.34 -0.14 -0.13 0.01 -0.00 -0.00 43 1 -0.00 -0.00 0.00 0.31 0.03 -0.49 0.01 -0.00 -0.01 44 1 -0.02 -0.02 0.02 -0.01 0.04 0.11 0.04 0.03 -0.04 45 1 -0.00 0.06 0.02 -0.09 0.01 -0.02 0.02 -0.09 -0.03 46 1 0.05 0.05 -0.07 -0.00 0.00 0.01 -0.05 -0.05 0.13 47 1 -0.05 0.06 -0.04 0.00 -0.00 0.02 0.05 -0.06 0.06 48 1 0.02 -0.09 -0.02 0.01 0.02 0.01 -0.04 0.17 0.04 115 116 117 A A A Frequencies -- 1590.6538 1593.5887 1637.6206 Red. masses -- 4.7709 5.3768 7.5063 Frc consts -- 7.1122 8.0449 11.8605 IR Inten -- 64.4851 1.6892 0.4671 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.15 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.08 -0.11 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.18 -0.11 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.09 0.05 -0.07 -0.08 0.03 -0.04 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.16 0.21 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.31 0.18 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 12 6 0.04 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.01 0.08 -0.05 0.07 0.07 -0.04 0.06 17 6 0.00 -0.00 -0.00 -0.24 0.06 0.00 -0.08 0.01 0.02 18 6 -0.01 0.00 -0.00 0.35 -0.12 0.09 0.15 -0.03 -0.05 19 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 0.00 -0.14 0.08 -0.18 -0.27 0.08 0.30 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.14 0.08 -0.01 -0.23 22 6 -0.00 0.00 -0.00 0.17 -0.07 -0.03 -0.21 0.09 0.10 23 6 0.00 -0.00 0.00 -0.16 0.07 -0.02 0.21 -0.06 -0.27 24 6 -0.00 0.00 -0.01 0.05 -0.03 0.08 -0.06 -0.01 0.24 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.21 -0.08 -0.12 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.11 -0.39 0.39 -0.00 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.38 -0.37 0.22 -0.01 -0.01 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.01 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 35 1 -0.00 -0.00 -0.01 0.02 0.02 -0.09 0.02 0.01 -0.07 36 1 -0.00 0.00 -0.00 0.16 -0.11 0.25 -0.03 -0.03 0.07 37 1 0.01 -0.00 0.01 -0.21 0.12 -0.39 0.22 -0.12 0.16 38 1 0.01 -0.01 0.00 -0.33 0.17 -0.12 0.23 -0.13 0.19 39 1 0.00 -0.00 0.01 -0.07 0.07 -0.28 -0.21 0.12 -0.20 40 1 0.01 -0.00 0.00 -0.19 0.10 -0.07 -0.21 0.12 -0.21 41 1 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.10 0.07 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 45 1 0.09 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 46 1 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.02 47 1 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 48 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 0.01 118 119 120 A A A Frequencies -- 1680.0798 1692.9965 1703.6529 Red. masses -- 7.9467 6.1339 7.9865 Frc consts -- 13.2159 10.3586 13.6575 IR Inten -- 13.8049 33.1637 8.6706 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 3 9 0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 13 6 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.03 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.14 0.08 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.11 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.12 -0.07 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.10 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.25 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.30 0.18 -0.04 0.00 -0.00 -0.00 0.08 0.05 -0.23 27 6 0.17 -0.07 -0.05 -0.00 0.00 0.00 -0.16 -0.06 0.36 28 6 -0.30 0.20 -0.09 0.00 -0.00 -0.00 0.04 0.11 -0.32 29 6 0.38 -0.22 0.01 -0.00 0.00 0.00 -0.08 -0.02 0.15 30 6 -0.18 0.09 0.01 0.00 -0.00 -0.00 0.15 0.06 -0.34 31 6 0.21 -0.18 0.15 -0.00 0.00 0.00 -0.01 -0.13 0.33 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.07 -0.03 0.01 -0.01 0.00 0.00 -0.05 0.03 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.02 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.04 0.06 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.15 -0.05 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.03 -0.06 0.35 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.14 0.04 0.00 -0.00 -0.00 41 1 0.03 -0.10 0.20 -0.00 0.00 -0.00 0.27 -0.02 -0.32 42 1 -0.46 0.22 0.08 0.00 -0.00 0.00 0.05 -0.10 0.17 43 1 -0.11 0.12 -0.13 -0.00 -0.00 0.00 -0.24 0.01 0.29 44 1 0.01 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.04 45 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.05 -0.01 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 2379.6385 3081.4675 3119.0795 Red. masses -- 12.6759 1.0350 1.0604 Frc consts -- 42.2913 5.7905 6.0782 IR Inten -- 51.5122 16.1813 7.3337 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.39 0.23 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 -0.04 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.55 -0.32 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.17 -0.13 0.05 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.52 0.43 -0.19 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.22 0.64 46 1 0.00 -0.00 -0.00 -0.43 0.28 -0.10 -0.02 0.01 -0.00 47 1 -0.00 -0.00 -0.00 0.50 0.35 -0.10 -0.01 -0.00 0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.56 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3125.9021 3169.0458 3184.4196 Red. masses -- 1.0834 1.1034 1.1064 Frc consts -- 6.2372 6.5289 6.6104 IR Inten -- 2.6413 18.7782 0.7617 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.05 -0.06 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.06 0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.01 -0.00 0.00 0.05 0.05 -0.06 0.03 -0.01 0.02 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.76 -0.55 0.22 -0.02 0.01 -0.00 -0.03 0.02 -0.01 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.11 -0.09 0.04 -0.00 0.00 -0.00 0.47 -0.38 0.16 45 1 0.02 0.05 -0.16 -0.00 -0.00 0.00 -0.10 -0.20 0.60 46 1 -0.09 0.06 -0.02 -0.07 0.06 -0.03 -0.30 0.20 -0.07 47 1 -0.04 -0.03 0.01 -0.59 -0.41 0.10 -0.10 -0.08 0.02 48 1 0.00 0.01 -0.04 0.00 -0.20 0.65 0.01 0.05 -0.18 127 128 129 A A A Frequencies -- 3185.1834 3222.7051 3235.2982 Red. masses -- 1.1039 1.0887 1.0894 Frc consts -- 6.5985 6.6621 6.7185 IR Inten -- 6.5195 4.7313 0.8759 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.02 0.02 -0.03 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.07 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.07 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.03 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.05 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.10 -0.08 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.76 -0.33 -0.34 -0.04 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.08 -0.02 0.42 0.00 0.00 -0.01 39 1 0.00 -0.00 -0.00 0.04 -0.01 -0.02 0.72 -0.29 -0.31 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.10 -0.02 0.54 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.23 -0.19 0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.05 -0.09 0.29 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.62 -0.41 0.13 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.20 0.15 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.02 -0.11 0.37 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3242.2847 3243.1954 3250.9586 Red. masses -- 1.0895 1.0960 1.0959 Frc consts -- 6.7484 6.7921 6.8239 IR Inten -- 1.0257 2.5898 0.4078 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.08 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.02 25 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.36 0.16 0.16 0.03 -0.01 -0.02 38 1 -0.00 -0.00 0.00 -0.16 -0.04 0.88 0.01 0.00 -0.07 39 1 -0.00 0.00 0.00 -0.05 0.02 0.02 -0.47 0.19 0.20 40 1 -0.00 -0.00 0.00 -0.01 -0.00 0.06 -0.15 -0.04 0.82 41 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.06 0.19 -0.52 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.60 -0.47 0.31 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3256.2742 3272.7326 3287.0944 Red. masses -- 1.0970 1.0919 1.0967 Frc consts -- 6.8531 6.8903 6.9814 IR Inten -- 0.1326 8.5485 2.9631 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.02 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.06 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.04 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.01 0.22 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.49 -0.32 0.66 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 0.01 -0.01 0.72 -0.56 0.40 -0.00 0.00 -0.00 42 1 -0.09 -0.27 0.77 -0.00 -0.01 0.03 0.00 0.00 -0.00 43 1 0.41 -0.32 0.21 -0.01 0.01 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3291.5701 3300.7083 3671.8875 Red. masses -- 1.1002 1.0952 1.0665 Frc consts -- 7.0234 7.0298 8.4721 IR Inten -- 2.2948 5.3470 451.7722 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.07 -0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.05 0.02 -0.07 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.77 0.02 0.43 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.25 0.16 -0.34 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 -0.08 -0.40 0.91 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.50 -0.19 0.84 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7710.78701******************** X 0.08644 0.96884 -0.23212 Y -0.50451 0.24348 0.82836 Z 0.85907 0.04551 0.50984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01123 0.00353 0.00316 Rotational constants (GHZ): 0.23405 0.07354 0.06577 Zero-point vibrational energy 950059.1 (Joules/Mol) 227.06958 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.34 33.73 37.33 48.29 52.22 (Kelvin) 68.08 90.22 98.53 113.37 125.34 155.13 201.93 223.03 231.99 253.47 278.54 295.53 326.40 334.52 370.37 399.56 413.84 425.02 437.85 462.80 494.92 557.34 569.43 585.34 588.51 594.96 631.83 671.43 678.01 694.42 774.04 784.76 816.47 821.55 824.18 843.30 848.06 909.80 930.68 943.86 951.55 980.71 1011.82 1018.96 1036.72 1052.83 1064.53 1116.62 1125.57 1133.91 1136.35 1157.86 1197.07 1224.57 1228.63 1252.63 1272.33 1298.55 1299.88 1302.49 1347.71 1358.62 1387.55 1405.83 1409.64 1432.26 1447.31 1481.72 1497.92 1499.35 1529.64 1547.88 1580.54 1614.61 1631.22 1658.24 1667.81 1681.35 1708.35 1733.89 1748.53 1761.47 1789.24 1796.01 1798.03 1817.08 1830.68 1911.10 1915.64 1923.44 1930.90 1951.93 1986.32 1987.75 1997.49 2010.45 2017.99 2033.15 2066.87 2090.88 2110.08 2131.37 2158.86 2162.39 2168.87 2175.03 2205.83 2237.43 2273.98 2288.60 2292.82 2356.17 2417.26 2435.84 2451.18 3423.77 4433.54 4487.66 4497.48 4559.55 4581.67 4582.77 4636.75 4654.87 4664.92 4666.23 4677.40 4685.05 4708.73 4729.40 4735.84 4748.98 5283.03 Zero-point correction= 0.361858 (Hartree/Particle) Thermal correction to Energy= 0.388186 Thermal correction to Enthalpy= 0.389130 Thermal correction to Gibbs Free Energy= 0.301728 Sum of electronic and zero-point Energies= -1793.405692 Sum of electronic and thermal Energies= -1793.379365 Sum of electronic and thermal Enthalpies= -1793.378421 Sum of electronic and thermal Free Energies= -1793.465822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.590 100.802 183.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.894 Vibrational 241.813 94.841 102.944 Vibration 1 0.593 1.987 7.528 Vibration 2 0.593 1.985 6.319 Vibration 3 0.593 1.985 6.117 Vibration 4 0.594 1.983 5.607 Vibration 5 0.594 1.982 5.452 Vibration 6 0.595 1.979 4.926 Vibration 7 0.597 1.972 4.370 Vibration 8 0.598 1.969 4.197 Vibration 9 0.600 1.963 3.921 Vibration 10 0.601 1.958 3.724 Vibration 11 0.606 1.943 3.308 Vibration 12 0.615 1.913 2.799 Vibration 13 0.620 1.897 2.610 Vibration 14 0.622 1.890 2.535 Vibration 15 0.628 1.872 2.369 Vibration 16 0.635 1.849 2.193 Vibration 17 0.640 1.832 2.084 Vibration 18 0.651 1.800 1.904 Vibration 19 0.653 1.791 1.860 Vibration 20 0.667 1.750 1.679 Vibration 21 0.679 1.715 1.548 Vibration 22 0.685 1.697 1.488 Vibration 23 0.690 1.682 1.443 Vibration 24 0.695 1.666 1.393 Vibration 25 0.707 1.632 1.302 Vibration 26 0.723 1.587 1.194 Vibration 27 0.756 1.497 1.010 Vibration 28 0.763 1.479 0.978 Vibration 29 0.772 1.455 0.938 Vibration 30 0.773 1.451 0.930 Vibration 31 0.777 1.441 0.914 Vibration 32 0.799 1.385 0.829 Vibration 33 0.824 1.324 0.747 Vibration 34 0.828 1.314 0.734 Vibration 35 0.839 1.289 0.703 Vibration 36 0.893 1.166 0.570 Vibration 37 0.901 1.150 0.554 Vibration 38 0.923 1.102 0.509 Vibration 39 0.927 1.094 0.502 Vibration 40 0.929 1.090 0.499 Vibration 41 0.943 1.061 0.474 Vibration 42 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.163976-138 -138.785221 -319.564781 Total V=0 0.454929D+28 27.657944 63.684769 Vib (Bot) 0.176968-154 -154.752106 -356.329892 Vib (Bot) 1 0.162501D+02 1.210856 2.788100 Vib (Bot) 2 0.883388D+01 0.946151 2.178594 Vib (Bot) 3 0.798067D+01 0.902039 2.077022 Vib (Bot) 4 0.616781D+01 0.790131 1.819344 Vib (Bot) 5 0.570177D+01 0.756010 1.740777 Vib (Bot) 6 0.436985D+01 0.640467 1.474730 Vib (Bot) 7 0.329226D+01 0.517494 1.191575 Vib (Bot) 8 0.301222D+01 0.478887 1.102677 Vib (Bot) 9 0.261401D+01 0.417308 0.960887 Vib (Bot) 10 0.236126D+01 0.373143 0.859194 Vib (Bot) 11 0.190046D+01 0.278860 0.642098 Vib (Bot) 12 0.144865D+01 0.160964 0.370634 Vib (Bot) 13 0.130613D+01 0.115985 0.267066 Vib (Bot) 14 0.125331D+01 0.098057 0.225784 Vib (Bot) 15 0.114156D+01 0.057500 0.132398 Vib (Bot) 16 0.103246D+01 0.013872 0.031942 Vib (Bot) 17 0.968704D+00 -0.013809 -0.031796 Vib (Bot) 18 0.869390D+00 -0.060785 -0.139963 Vib (Bot) 19 0.846182D+00 -0.072536 -0.167021 Vib (Bot) 20 0.755473D+00 -0.121781 -0.280411 Vib (Bot) 21 0.693147D+00 -0.159175 -0.366513 Vib (Bot) 22 0.665705D+00 -0.176718 -0.406909 Vib (Bot) 23 0.645437D+00 -0.190146 -0.437828 Vib (Bot) 24 0.623401D+00 -0.205233 -0.472566 Vib (Bot) 25 0.583830D+00 -0.233714 -0.538146 Vib (Bot) 26 0.538439D+00 -0.268863 -0.619080 Vib (Bot) 27 0.464329D+00 -0.333174 -0.767162 Vib (Bot) 28 0.451736D+00 -0.345115 -0.794656 Vib (Bot) 29 0.435905D+00 -0.360608 -0.830331 Vib (Bot) 30 0.432848D+00 -0.363665 -0.837369 Vib (Bot) 31 0.426714D+00 -0.369864 -0.851642 Vib (Bot) 32 0.393920D+00 -0.404592 -0.931608 Vib (Bot) 33 0.362458D+00 -0.440742 -1.014846 Vib (Bot) 34 0.357560D+00 -0.446651 -1.028452 Vib (Bot) 35 0.345733D+00 -0.461259 -1.062087 Vib (Bot) 36 0.295055D+00 -0.530096 -1.220592 Vib (Bot) 37 0.288979D+00 -0.539134 -1.241402 Vib (Bot) 38 0.271886D+00 -0.565613 -1.302371 Vib (Bot) 39 0.269266D+00 -0.569819 -1.312057 Vib (Bot) 40 0.267922D+00 -0.571991 -1.317059 Vib (Bot) 41 0.258386D+00 -0.587732 -1.353302 Vib (Bot) 42 0.256079D+00 -0.591626 -1.362269 Vib (V=0) 0.490974D+12 11.691059 26.919658 Vib (V=0) 1 0.167578D+02 1.224217 2.818864 Vib (V=0) 2 0.934801D+01 0.970719 2.235164 Vib (V=0) 3 0.849631D+01 0.929231 2.139632 Vib (V=0) 4 0.668804D+01 0.825299 1.900322 Vib (V=0) 5 0.622365D+01 0.794045 1.828357 Vib (V=0) 6 0.489837D+01 0.690051 1.588902 Vib (V=0) 7 0.383001D+01 0.583200 1.342869 Vib (V=0) 8 0.355344D+01 0.550648 1.267915 Vib (V=0) 9 0.316140D+01 0.499880 1.151016 Vib (V=0) 10 0.291361D+01 0.464432 1.069394 Vib (V=0) 11 0.246514D+01 0.391841 0.902247 Vib (V=0) 12 0.203251D+01 0.308033 0.709273 Vib (V=0) 13 0.189856D+01 0.278424 0.641095 Vib (V=0) 14 0.184936D+01 0.267022 0.614840 Vib (V=0) 15 0.174626D+01 0.242109 0.557477 Vib (V=0) 16 0.164716D+01 0.216735 0.499051 Vib (V=0) 17 0.159013D+01 0.201433 0.463817 Vib (V=0) 18 0.150292D+01 0.176935 0.407407 Vib (V=0) 19 0.148287D+01 0.171102 0.393976 Vib (V=0) 20 0.140595D+01 0.147969 0.340711 Vib (V=0) 21 0.135467D+01 0.131832 0.303555 Vib (V=0) 22 0.133256D+01 0.124688 0.287105 Vib (V=0) 23 0.131645D+01 0.119404 0.274938 Vib (V=0) 24 0.129914D+01 0.113657 0.261704 Vib (V=0) 25 0.126867D+01 0.103350 0.237971 Vib (V=0) 26 0.123479D+01 0.091593 0.210901 Vib (V=0) 27 0.118235D+01 0.072746 0.167504 Vib (V=0) 28 0.117384D+01 0.069610 0.160284 Vib (V=0) 29 0.116333D+01 0.065705 0.151291 Vib (V=0) 30 0.116133D+01 0.064956 0.149566 Vib (V=0) 31 0.115733D+01 0.063458 0.146117 Vib (V=0) 32 0.113653D+01 0.055582 0.127981 Vib (V=0) 33 0.111756D+01 0.048269 0.111145 Vib (V=0) 34 0.111469D+01 0.047156 0.108580 Vib (V=0) 35 0.110789D+01 0.044497 0.102458 Vib (V=0) 36 0.108057D+01 0.033652 0.077486 Vib (V=0) 37 0.107750D+01 0.032418 0.074646 Vib (V=0) 38 0.106914D+01 0.029035 0.066856 Vib (V=0) 39 0.106789D+01 0.028528 0.065689 Vib (V=0) 40 0.106726D+01 0.028270 0.065093 Vib (V=0) 41 0.106282D+01 0.026459 0.060923 Vib (V=0) 42 0.106176D+01 0.026027 0.059930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.257954D+08 7.411541 17.065705 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000000928 -0.000000388 2 9 -0.000000280 -0.000000251 -0.000000196 3 9 0.000000981 0.000000819 0.000000194 4 8 0.000000256 0.000000131 0.000000331 5 7 -0.000000616 0.000000562 -0.000000176 6 7 -0.000000814 0.000000086 0.000000814 7 7 -0.000000893 0.000000458 0.000000715 8 7 -0.000000407 -0.000000099 -0.000000219 9 7 -0.000000445 0.000000427 0.000000153 10 6 -0.000000447 0.000000974 0.000000405 11 6 -0.000000247 0.000000404 0.000000817 12 6 -0.000000341 -0.000000747 0.000000838 13 6 0.000000000 0.000000157 0.000000006 14 6 -0.000000057 -0.000000573 0.000000283 15 6 0.000000950 -0.000000246 -0.000000836 16 6 0.000000557 -0.000000382 -0.000000985 17 6 -0.000000287 -0.000000779 -0.000000207 18 6 0.000000126 -0.000000508 -0.000000331 19 6 0.000000457 -0.000000173 0.000000661 20 6 -0.000000269 -0.000000353 0.000000140 21 6 -0.000000124 -0.000000472 -0.000000469 22 6 -0.000000475 -0.000000192 -0.000000323 23 6 -0.000000663 0.000000271 -0.000000514 24 6 -0.000000186 0.000000318 0.000000600 25 6 0.000000231 0.000000039 -0.000000296 26 6 0.000001283 -0.000000344 -0.000000557 27 6 -0.000000396 0.000001071 -0.000000074 28 6 0.000000509 0.000000178 0.000001249 29 6 0.000000491 0.000000468 -0.000000359 30 6 0.000000252 -0.000000158 0.000000701 31 6 0.000000313 0.000000205 -0.000000551 32 1 -0.000000884 0.000000759 0.000000834 33 1 -0.000000492 0.000000262 0.000000409 34 1 0.000000190 0.000000245 -0.000000146 35 1 0.000000063 -0.000000369 -0.000000492 36 1 -0.000000222 -0.000000901 -0.000000893 37 1 -0.000000518 -0.000000664 -0.000000353 38 1 -0.000000510 -0.000000422 -0.000000064 39 1 0.000000390 0.000000330 0.000000134 40 1 0.000000174 0.000000126 0.000000286 41 1 0.000000528 0.000000547 0.000000377 42 1 0.000000564 0.000000486 0.000000293 43 1 0.000000079 0.000000013 -0.000000250 44 1 -0.000000563 0.000000008 -0.000000170 45 1 -0.000000459 -0.000000090 -0.000000431 46 1 0.000000714 -0.000000005 -0.000000308 47 1 0.000000680 -0.000000426 -0.000000538 48 1 0.000000791 -0.000000261 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000502 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 --- 0.00005 0.00011 0.00018 0.00034 0.00047 Eigenvalues --- 0.00064 0.00083 0.00130 0.00145 0.00186 Eigenvalues --- 0.00218 0.00265 0.00521 0.00687 0.00833 Eigenvalues --- 0.00875 0.00993 0.01111 0.01290 0.01439 Eigenvalues --- 0.01464 0.01480 0.01677 0.02021 0.02044 Eigenvalues --- 0.02401 0.02604 0.02655 0.03139 0.03274 Eigenvalues --- 0.03418 0.03519 0.03780 0.03862 0.03978 Eigenvalues --- 0.04535 0.04877 0.04977 0.05172 0.05300 Eigenvalues --- 0.05671 0.05880 0.05927 0.06042 0.06193 Eigenvalues --- 0.06377 0.07075 0.07218 0.07713 0.08025 Eigenvalues --- 0.08332 0.08466 0.08712 0.09221 0.09306 Eigenvalues --- 0.09460 0.09928 0.10256 0.10640 0.11071 Eigenvalues --- 0.11453 0.11796 0.12067 0.12383 0.13486 Eigenvalues --- 0.14102 0.14583 0.15843 0.16035 0.17849 Eigenvalues --- 0.18272 0.18896 0.19155 0.19392 0.19584 Eigenvalues --- 0.20401 0.21478 0.22114 0.22153 0.23534 Eigenvalues --- 0.24502 0.25565 0.25781 0.26922 0.27866 Eigenvalues --- 0.28250 0.29189 0.29781 0.29937 0.32295 Eigenvalues --- 0.35853 0.37895 0.40307 0.44689 0.45006 Eigenvalues --- 0.46440 0.50272 0.54257 0.57913 0.59686 Eigenvalues --- 0.61714 0.65970 0.67187 0.69023 0.69814 Eigenvalues --- 0.71956 0.73109 0.74113 0.78736 0.79488 Eigenvalues --- 0.80717 0.83635 0.86506 0.86927 0.87172 Eigenvalues --- 0.89182 0.90930 0.92478 0.94156 0.98192 Eigenvalues --- 0.99735 1.00533 1.00874 1.05483 1.07463 Eigenvalues --- 1.12161 1.13306 1.16390 1.18204 1.19015 Eigenvalues --- 1.24732 1.26844 1.30157 1.30657 1.31694 Eigenvalues --- 1.32050 1.37863 2.73327 Angle between quadratic step and forces= 84.62 degrees. Linear search not attempted -- first point. B after Tr= -0.000282 -0.000015 0.000042 Rot= 1.000000 0.000001 -0.000004 0.000006 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.64951 0.00000 0.00000 0.00007 0.00007 -5.64944 Y1 14.99054 -0.00000 0.00000 0.00022 0.00031 14.99084 Z1 12.57648 -0.00000 0.00000 0.00007 0.00012 12.57660 X2 -3.87102 -0.00000 0.00000 0.00008 0.00010 -3.87092 Y2 20.38320 -0.00000 0.00000 0.00013 0.00018 20.38338 Z2 5.35130 -0.00000 0.00000 0.00003 0.00005 5.35135 X3 4.47786 0.00000 0.00000 -0.00025 -0.00031 4.47755 Y3 17.97141 0.00000 0.00000 -0.00048 -0.00055 17.97086 Z3 -0.06294 0.00000 0.00000 -0.00021 -0.00025 -0.06318 X4 2.00927 0.00000 0.00000 0.00009 0.00007 2.00934 Y4 15.87722 0.00000 0.00000 0.00017 0.00015 15.87737 Z4 8.37615 0.00000 0.00000 0.00007 0.00006 8.37621 X5 2.10924 -0.00000 0.00000 0.00004 0.00009 2.10933 Y5 21.01910 0.00000 0.00000 0.00018 0.00016 21.01926 Z5 9.66605 -0.00000 0.00000 -0.00006 -0.00009 9.66596 X6 3.93454 -0.00000 0.00000 0.00002 0.00008 3.93462 Y6 20.45966 0.00000 0.00000 0.00026 0.00023 20.45989 Z6 11.35211 0.00000 0.00000 -0.00002 -0.00006 11.35205 X7 5.28481 -0.00000 0.00000 0.00002 0.00010 5.28491 Y7 23.45009 0.00000 0.00000 0.00017 0.00011 23.45020 Z7 8.60733 0.00000 0.00000 -0.00013 -0.00018 8.60714 X8 -0.95244 -0.00000 0.00000 0.00005 0.00003 -0.95241 Y8 13.93036 -0.00000 0.00000 0.00014 0.00017 13.93053 Z8 12.23441 -0.00000 0.00000 0.00010 0.00012 12.23453 X9 7.16270 -0.00000 0.00000 -0.00011 -0.00013 7.16257 Y9 8.19274 0.00000 0.00000 -0.00039 -0.00044 8.19230 Z9 22.66266 0.00000 0.00000 -0.00006 -0.00009 22.66257 X10 5.78996 -0.00000 0.00000 0.00001 0.00009 5.79005 Y10 21.96884 0.00000 0.00000 0.00026 0.00020 21.96904 Z10 10.64007 0.00000 0.00000 -0.00006 -0.00012 10.63995 X11 2.95289 -0.00000 0.00000 0.00003 0.00010 2.95298 Y11 22.78848 0.00000 0.00000 0.00012 0.00009 22.78857 Z11 8.03939 0.00000 0.00000 -0.00012 -0.00016 8.03923 X12 -0.23535 -0.00000 0.00000 0.00005 0.00008 -0.23527 Y12 19.64088 -0.00000 0.00000 0.00016 0.00017 19.64104 Z12 9.67201 0.00000 0.00000 -0.00003 -0.00003 9.67197 X13 -0.14410 0.00000 0.00000 0.00007 0.00006 -0.14404 Y13 17.32478 0.00000 0.00000 0.00012 0.00013 17.32491 Z13 7.87629 0.00000 0.00000 0.00003 0.00003 7.87632 X14 -2.58240 -0.00000 0.00000 0.00010 0.00007 -2.58233 Y14 15.69557 -0.00000 0.00000 0.00008 0.00012 15.69569 Z14 8.22176 0.00000 0.00000 0.00007 0.00009 8.22184 X15 -2.54272 0.00000 0.00000 0.00019 0.00013 -2.54259 Y15 13.38730 -0.00000 0.00000 0.00002 0.00005 13.38735 Z15 6.47621 -0.00000 0.00000 0.00015 0.00018 6.47639 X16 -2.81817 0.00000 0.00000 0.00008 0.00006 -2.81811 Y16 14.85184 -0.00000 0.00000 0.00017 0.00021 14.85206 Z16 10.91993 -0.00000 0.00000 0.00009 0.00011 10.92004 X17 -4.16582 -0.00000 0.00000 0.00002 0.00002 -4.16580 Y17 13.72323 -0.00000 0.00000 0.00015 0.00023 13.72345 Z17 15.16554 -0.00000 0.00000 0.00006 0.00010 15.16564 X18 -1.66272 0.00000 0.00000 0.00002 0.00001 -1.66271 Y18 13.29200 -0.00000 0.00000 0.00010 0.00015 13.29215 Z18 14.65405 -0.00000 0.00000 0.00009 0.00011 14.65416 X19 5.67269 0.00000 0.00000 -0.00009 -0.00011 5.67258 Y19 9.06692 -0.00000 0.00000 -0.00029 -0.00033 9.06659 Z19 21.30810 0.00000 0.00000 -0.00002 -0.00004 21.30806 X20 0.21878 -0.00000 0.00000 -0.00002 -0.00003 0.21876 Y20 12.22523 -0.00000 0.00000 0.00001 0.00003 12.22527 Z20 16.39118 0.00000 0.00000 0.00007 0.00008 16.39126 X21 -0.22595 -0.00000 0.00000 -0.00034 -0.00033 -0.22629 Y21 12.10361 -0.00000 0.00000 -0.00076 -0.00073 12.10289 Z21 18.99848 -0.00000 0.00000 -0.00002 -0.00001 18.99847 X22 1.55123 -0.00000 0.00000 -0.00037 -0.00036 1.55086 Y22 11.06702 -0.00000 0.00000 -0.00086 -0.00084 11.06618 Z22 20.61465 -0.00000 0.00000 -0.00005 -0.00005 20.61460 X23 3.83299 -0.00000 0.00000 -0.00006 -0.00008 3.83291 Y23 10.13791 0.00000 0.00000 -0.00018 -0.00019 10.13772 Z23 19.64438 -0.00000 0.00000 0.00002 0.00001 19.64438 X24 4.30501 -0.00000 0.00000 0.00026 0.00023 4.30524 Y24 10.26963 0.00000 0.00000 0.00059 0.00056 10.27019 Z24 17.04421 0.00000 0.00000 0.00012 0.00010 17.04431 X25 2.51144 0.00000 0.00000 0.00028 0.00025 2.51169 Y25 11.30404 0.00000 0.00000 0.00067 0.00066 11.30470 Z25 15.44175 -0.00000 0.00000 0.00014 0.00014 15.44189 X26 0.06917 0.00000 0.00000 0.00002 0.00001 0.06918 Y26 18.24343 -0.00000 0.00000 0.00002 0.00002 18.24345 Z26 5.16064 -0.00000 0.00000 -0.00001 -0.00001 5.16063 X27 2.19919 -0.00000 0.00000 -0.00006 -0.00009 2.19909 Y27 17.65810 0.00000 0.00000 -0.00013 -0.00017 17.65793 Z27 3.72553 -0.00000 0.00000 -0.00007 -0.00009 3.72545 X28 2.41498 0.00000 0.00000 -0.00015 -0.00019 2.41479 Y28 18.56080 0.00000 0.00000 -0.00030 -0.00035 18.56046 Z28 1.27552 0.00000 0.00000 -0.00014 -0.00016 1.27537 X29 0.56939 0.00000 0.00000 -0.00015 -0.00018 0.56922 Y29 20.05481 0.00000 0.00000 -0.00030 -0.00032 20.05449 Z29 0.16820 -0.00000 0.00000 -0.00014 -0.00015 0.16805 X30 -1.56433 0.00000 0.00000 -0.00006 -0.00007 -1.56440 Y30 20.65438 -0.00000 0.00000 -0.00014 -0.00013 20.65425 Z30 1.58064 0.00000 0.00000 -0.00007 -0.00007 1.58057 X31 -1.77522 0.00000 0.00000 0.00002 0.00001 -1.77520 Y31 19.74697 0.00000 0.00000 0.00001 0.00003 19.74700 Z31 4.02538 -0.00000 0.00000 -0.00001 -0.00001 4.02537 X32 7.57393 -0.00000 0.00000 -0.00001 0.00007 7.57400 Y32 22.00994 0.00000 0.00000 0.00034 0.00026 22.01020 Z32 11.63571 0.00000 0.00000 -0.00003 -0.00010 11.63562 X33 1.81458 -0.00000 0.00000 0.00003 0.00009 1.81467 Y33 23.51855 0.00000 0.00000 0.00006 0.00003 23.51859 Z33 6.50708 0.00000 0.00000 -0.00016 -0.00019 6.50689 X34 1.78448 0.00000 0.00000 0.00009 0.00007 1.78455 Y34 15.15301 0.00000 0.00000 0.00019 0.00018 15.15319 Z34 10.05263 -0.00000 0.00000 0.00008 0.00007 10.05269 X35 -4.21537 0.00000 0.00000 0.00008 0.00006 -4.21531 Y35 16.87628 -0.00000 0.00000 0.00003 0.00009 16.87637 Z35 7.76056 -0.00000 0.00000 -0.00001 0.00002 7.76058 X36 -5.20018 -0.00000 0.00000 -0.00002 -0.00002 -5.20020 Y36 13.32739 -0.00000 0.00000 0.00016 0.00026 13.32765 Z36 16.88072 -0.00000 0.00000 0.00004 0.00008 16.88080 X37 -1.96322 -0.00000 0.00000 -0.00060 -0.00058 -1.96380 Y37 12.86172 -0.00000 0.00000 -0.00134 -0.00128 12.86043 Z37 19.78259 -0.00000 0.00000 -0.00004 -0.00002 19.78257 X38 1.19866 -0.00000 0.00000 -0.00065 -0.00063 1.19803 Y38 10.98447 -0.00000 0.00000 -0.00148 -0.00145 10.98302 Z38 22.63244 -0.00000 0.00000 -0.00012 -0.00012 22.63232 X39 6.07555 0.00000 0.00000 0.00049 0.00045 6.07599 Y39 9.55615 0.00000 0.00000 0.00112 0.00107 9.55722 Z39 16.29660 0.00000 0.00000 0.00017 0.00014 16.29674 X40 2.86668 0.00000 0.00000 0.00053 0.00049 2.86717 Y40 11.39930 0.00000 0.00000 0.00124 0.00123 11.40053 Z40 13.42593 0.00000 0.00000 0.00022 0.00021 13.42614 X41 3.68396 0.00000 0.00000 -0.00006 -0.00010 3.68386 Y41 16.51582 0.00000 0.00000 -0.00013 -0.00018 16.51564 Z41 4.54821 0.00000 0.00000 -0.00006 -0.00009 4.54812 X42 0.81219 0.00000 0.00000 -0.00021 -0.00024 0.81195 Y42 20.72790 0.00000 0.00000 -0.00041 -0.00044 20.72746 Z42 -1.75131 0.00000 0.00000 -0.00019 -0.00020 -1.75151 X43 -3.06973 0.00000 0.00000 -0.00006 -0.00006 -3.06978 Y43 21.81571 0.00000 0.00000 -0.00013 -0.00011 21.81561 Z43 0.81618 -0.00000 0.00000 -0.00008 -0.00007 0.81611 X44 -1.77987 -0.00000 0.00000 0.00003 0.00008 -1.77979 Y44 20.90210 0.00000 0.00000 0.00013 0.00016 20.90226 Z44 9.14088 -0.00000 0.00000 -0.00004 -0.00004 9.14084 X45 -0.52895 -0.00000 0.00000 0.00006 0.00010 -0.52886 Y45 19.00765 -0.00000 0.00000 0.00019 0.00021 19.00786 Z45 11.61337 -0.00000 0.00000 -0.00001 -0.00002 11.61335 X46 -0.84999 0.00000 0.00000 0.00022 0.00014 -0.84985 Y46 12.26530 -0.00000 0.00000 0.00008 0.00009 12.26539 Z46 6.84327 -0.00000 0.00000 0.00024 0.00025 6.84352 X47 -4.20953 0.00000 0.00000 0.00022 0.00014 -4.20939 Y47 12.20752 -0.00000 0.00000 -0.00002 0.00003 12.20755 Z47 6.78795 -0.00000 0.00000 0.00016 0.00020 6.78815 X48 -2.51938 0.00000 0.00000 0.00023 0.00016 -2.51922 Y48 13.98043 -0.00000 0.00000 -0.00006 -0.00003 13.98040 Z48 4.49799 -0.00000 0.00000 0.00013 0.00016 4.49814 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.033342D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.334361D+01 0.849860D+01 0.283483D+02 x -0.319048D+01 -0.810939D+01 -0.270500D+02 y 0.914950D-01 0.232557D+00 0.775727D+00 z -0.996076D+00 -0.253177D+01 -0.844509D+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 0.278084D+03 0.412078D+02 0.458498D+02 aniso 0.213094D+03 0.315773D+02 0.351344D+02 xx 0.292286D+03 0.433123D+02 0.481915D+02 yx -0.408497D+02 -0.605331D+01 -0.673521D+01 yy 0.197904D+03 0.293264D+02 0.326300D+02 zx 0.369490D+02 0.547528D+01 0.609207D+01 zy -0.813060D+02 -0.120483D+02 -0.134055D+02 zz 0.344061D+03 0.509846D+02 0.567280D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.38521773 -15.21237666 2.05439068 9 -5.85159075 -20.43999991 2.65732927 9 1.75816090 -18.04940489 -3.76226757 8 -7.07341034 -16.13768842 -3.97807927 7 -8.17094510 -21.31391050 -4.31703623 7 -9.24623352 -20.83764984 -6.57633364 7 -6.16395665 -23.77841340 -6.96525588 7 -11.67815598 -14.23795031 -2.35467587 7 -19.32203137 -8.95225503 -13.36179759 6 -7.98262771 -22.36380617 -8.09336852 6 -6.33137514 -23.05472875 -4.58903746 6 -8.90417748 -19.88947618 -2.11930581 6 -7.21005723 -17.52741244 -1.73480378 6 -8.30026525 -15.85954417 0.44432899 6 -6.66925653 -13.50564226 0.86331304 6 -10.96221964 -15.08539429 -0.15758744 6 -15.43834413 -14.04649287 -0.16732189 6 -14.21182707 -13.65188176 -2.41521679 6 -18.45666175 -9.75888637 -11.51256954 6 -15.32927094 -12.67111276 -4.75724115 6 -17.95235906 -12.61196145 -5.11292428 6 -18.98490709 -11.65594334 -7.31854749 6 -17.39670200 -10.74672810 -9.23218644 6 -14.77207167 -10.81670865 -8.90438196 6 -13.75753758 -11.77059092 -6.68727039 6 -4.53663770 -18.37551417 -1.10416687 6 -2.54325678 -17.79410308 -2.72512675 6 -0.12287854 -18.63358446 -2.17646857 6 0.41291226 -20.05929480 -0.04464255 6 -1.55965552 -20.65424183 1.58699683 6 -3.97363443 -19.81001604 1.03509721 1 -8.39936605 -22.46801465 -10.09111868 1 -5.19431983 -23.71955187 -3.02639842 1 -8.75477014 -15.45524820 -4.28283343 1 -8.32385208 -16.99410135 2.17221789 1 -17.39167934 -13.67701333 0.29787734 1 -19.20384819 -13.35613388 -3.66806303 1 -21.01718682 -11.62156802 -7.58549036 1 -13.54458378 -10.11880834 -10.39064471 1 -11.72608684 -11.81778434 -6.42311096 1 -2.90806216 -16.70485976 -4.41824143 1 2.33052757 -20.68435928 0.31392695 1 -1.25617354 -21.76370452 3.28296973 1 -8.83301636 -21.10436649 -0.45278304 1 -10.85700607 -19.30383222 -2.43481945 1 -6.53682150 -12.42838177 -0.89195023 1 -7.48796913 -12.30153280 2.32863552 1 -4.76272974 -14.04476364 1.44659446 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.334361D+01 0.849860D+01 0.283483D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.334361D+01 0.849860D+01 0.283483D+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 0.278084D+03 0.412078D+02 0.458498D+02 aniso 0.213094D+03 0.315773D+02 0.351344D+02 xx 0.320973D+03 0.475633D+02 0.529213D+02 yx -0.616335D+02 -0.913314D+01 -0.101620D+02 yy 0.192003D+03 0.284518D+02 0.316569D+02 zx 0.480832D+02 0.712519D+01 0.792785D+01 zy -0.588911D+02 -0.872676D+01 -0.970983D+01 zz 0.321275D+03 0.476081D+02 0.529712D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\10-Mar-2024\0\\# PBE1PBE/6-31g(d,p) nosymm p freq int=ultra fine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=928000) IOp( 3/176=1287000)\\gaussian input\\0,1\S,-2.989591,7.93265,6.655187\F,-2. 048454,10.786326,2.831786\F,2.369582,9.510061,-0.033306\O,1.063259,8.4 01863,4.43247\N,1.116163,11.122829,5.115051\N,2.082067,10.826785,6.007 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