Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127809.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= 127811. 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 25-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. --------------------------------------------- # p apfd/6-31g(d,p) nosymm freq int=ultrafine --------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-44,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73495 -1.69416 2.61963 F -3.55083 -0.92746 1.7826 F -6.9686 -0.87903 -1.42288 O -0.77211 0.22849 -1.24192 N -2.07894 1.97987 0.73694 N 1.54102 -1.09322 0.26208 N -1.8056 2.68128 -0.38372 N -3.65712 3.49345 0.62114 N 8.56325 1.0303 -1.71228 C -1.48856 -0.23737 -0.12619 C -0.88273 -1.61234 0.2827 C -1.33122 0.78117 1.03062 C -2.97135 -0.42136 -0.46303 C -0.80282 -2.55515 -0.91906 C 0.47415 -1.44722 0.90459 C -3.93106 -0.75417 0.49212 C -3.426 -0.25301 -1.77171 C 2.63471 -0.98964 1.08808 C -5.27637 -0.9129 0.20201 C -4.7658 -0.40398 -2.11496 C -3.19237 2.46682 1.30939 C 2.38472 -1.2762 2.40745 C -5.67323 -0.73103 -1.1167 C 3.91744 -0.57514 0.50777 C -2.77983 3.57781 -0.40452 C 5.11809 -0.65709 1.22725 C 3.94366 -0.07831 -0.80365 C 6.31368 -0.24421 0.66109 C 5.13518 0.33577 -1.37892 C 6.32884 0.25747 -0.64836 C 7.56079 0.68351 -1.23591 H -1.55416 -2.03445 1.03896 H -0.27258 1.03501 1.12618 H -1.69307 0.38242 1.97737 H -0.11698 -2.14642 -1.66233 H -1.7884 -2.67819 -1.37604 H -0.43772 -3.53708 -0.60664 H -0.95079 1.18588 -1.311 H -2.6909 -0.00353 -2.52914 H -5.98923 -1.1667 0.97781 H -5.11177 -0.27154 -3.13428 H -3.61419 2.04769 2.21202 H 3.06514 -1.25256 3.24705 H -2.84868 4.32009 -1.18728 H 5.12369 -1.06093 2.23532 H 3.01099 -0.02334 -1.35574 H 7.24184 -0.31141 1.21977 H 5.15247 0.72293 -2.39289 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 0.734949 -1.694159 2.619628 2 9 0 -3.550832 -0.927455 1.782602 3 9 0 -6.968598 -0.879033 -1.422878 4 8 0 -0.772109 0.228489 -1.241917 5 7 0 -2.078944 1.979870 0.736941 6 7 0 1.541016 -1.093218 0.262082 7 7 0 -1.805604 2.681276 -0.383723 8 7 0 -3.657115 3.493452 0.621137 9 7 0 8.563254 1.030296 -1.712280 10 6 0 -1.488555 -0.237370 -0.126192 11 6 0 -0.882726 -1.612338 0.282696 12 6 0 -1.331223 0.781174 1.030620 13 6 0 -2.971351 -0.421358 -0.463025 14 6 0 -0.802818 -2.555147 -0.919062 15 6 0 0.474147 -1.447218 0.904591 16 6 0 -3.931064 -0.754172 0.492121 17 6 0 -3.426000 -0.253013 -1.771714 18 6 0 2.634706 -0.989638 1.088075 19 6 0 -5.276368 -0.912896 0.202012 20 6 0 -4.765797 -0.403983 -2.114964 21 6 0 -3.192374 2.466820 1.309388 22 6 0 2.384721 -1.276199 2.407451 23 6 0 -5.673226 -0.731025 -1.116699 24 6 0 3.917443 -0.575143 0.507771 25 6 0 -2.779828 3.577809 -0.404520 26 6 0 5.118090 -0.657088 1.227253 27 6 0 3.943664 -0.078308 -0.803653 28 6 0 6.313681 -0.244213 0.661086 29 6 0 5.135179 0.335768 -1.378919 30 6 0 6.328836 0.257466 -0.648361 31 6 0 7.560791 0.683506 -1.235907 32 1 0 -1.554156 -2.034451 1.038962 33 1 0 -0.272584 1.035013 1.126183 34 1 0 -1.693073 0.382415 1.977368 35 1 0 -0.116982 -2.146416 -1.662332 36 1 0 -1.788403 -2.678189 -1.376038 37 1 0 -0.437724 -3.537080 -0.606636 38 1 0 -0.950788 1.185879 -1.310999 39 1 0 -2.690904 -0.003532 -2.529137 40 1 0 -5.989233 -1.166697 0.977811 41 1 0 -5.111774 -0.271539 -3.134282 42 1 0 -3.614188 2.047688 2.212020 43 1 0 3.065143 -1.252562 3.247046 44 1 0 -2.848681 4.320088 -1.187283 45 1 0 5.123687 -1.060929 2.235321 46 1 0 3.010993 -0.023339 -1.355740 47 1 0 7.241843 -0.311407 1.219765 48 1 0 5.152475 0.722925 -2.392891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.737901 4.685997 0.000000 4 O 4.569390 4.266758 6.297287 0.000000 5 N 4.996098 3.422338 6.061919 2.948056 0.000000 6 N 2.562986 5.316613 8.677471 3.059325 4.772156 7 N 5.883788 4.556504 6.357055 2.796564 1.350027 8 N 7.084878 4.572168 5.853421 4.738588 2.189741 9 N 9.352563 12.759235 15.651445 9.381532 10.961604 10 C 3.821745 2.893562 5.667804 1.405404 2.451471 11 C 2.843381 3.136490 6.362748 2.392765 3.813297 12 C 3.594619 2.900268 6.368354 2.404682 1.442985 13 C 4.985923 2.373768 4.136275 2.421908 2.828817 14 C 3.953271 4.183294 6.409371 2.802465 4.993718 15 C 1.752241 4.152290 7.818849 2.994770 4.276834 16 C 5.213592 1.356446 3.592969 3.735172 3.311385 17 C 6.218865 3.619892 3.614359 2.748757 3.618519 18 C 2.539898 6.224718 9.926760 4.303381 5.582094 19 C 6.526191 2.340075 2.346286 4.865803 4.344855 20 C 7.371507 4.115967 2.357326 4.136638 4.586425 21 C 5.869782 3.445798 5.737585 4.168569 1.343333 22 C 1.715068 5.978532 10.115025 5.054458 5.772079 23 C 7.480139 3.598484 1.339269 4.995728 4.868654 24 C 3.980001 7.584487 11.060092 5.069431 6.522060 25 C 7.020881 5.067085 6.200507 3.993759 2.085085 26 C 4.714462 8.690899 12.375802 6.447906 7.680576 27 C 4.962427 7.973533 10.959109 4.746021 6.548384 28 C 6.087732 9.951544 13.459749 7.352094 8.682652 29 C 6.282595 9.329402 12.164666 5.909850 7.695681 30 C 6.766104 10.243118 13.368368 7.125768 8.693475 31 C 8.192104 11.626468 14.614364 8.345316 9.924575 32 H 2.802553 2.401074 6.059029 3.306797 4.059728 33 H 3.270150 3.876735 7.416056 2.551059 2.075380 34 H 3.258826 2.281439 6.401882 3.351964 2.058985 35 H 4.389249 5.014455 6.971961 2.499223 5.160624 36 H 4.827108 4.018486 5.483938 3.082145 5.123144 37 H 3.896190 4.712753 7.098153 3.833393 5.910629 38 H 5.156177 4.560348 6.363208 0.976368 2.469254 39 H 6.411277 4.492683 4.504329 2.322185 3.869838 40 H 6.941787 2.578900 2.608681 5.838846 5.024864 41 H 8.325593 5.200242 2.597258 4.760648 5.408629 42 H 5.751744 3.006641 5.747195 4.828724 2.130125 43 H 2.453256 6.783909 11.073557 6.088416 6.573498 44 H 7.969074 6.070415 6.637777 4.588716 3.125980 45 H 4.450808 8.687350 12.634827 6.965213 7.960496 46 H 4.876020 7.329677 10.016434 3.793183 5.856588 47 H 6.797889 10.824885 14.465213 8.400880 9.610418 48 H 7.105081 9.793163 12.264893 6.055568 7.979297 6 7 8 9 10 6 N 0.000000 7 N 5.085640 0.000000 8 N 6.941688 2.257757 0.000000 9 N 7.597318 10.583195 12.682641 0.000000 10 C 3.171992 2.947090 4.379519 10.254829 0.000000 11 C 2.478797 4.441952 5.820727 10.009495 1.557163 12 C 3.514791 2.415738 3.596373 10.270649 1.549322 13 C 4.619376 3.315357 4.119638 11.692521 1.531663 14 C 3.004313 5.358385 6.863292 10.060214 2.543810 15 C 1.294737 4.888914 6.446541 8.855492 2.525558 16 C 5.487397 4.133641 4.258404 12.812170 2.572012 17 C 5.432635 3.627982 4.451421 12.057886 2.541984 18 C 1.374464 5.946272 7.739712 6.860744 4.363672 19 C 6.820033 5.030642 4.713125 14.105873 3.861552 20 C 6.775049 4.612891 4.889317 13.412044 3.837094 21 C 6.014624 2.199033 1.320472 12.222474 3.503788 22 C 2.312559 6.403990 7.902169 7.776013 4.743499 23 C 7.353741 5.209564 4.993094 14.357379 4.328541 24 C 2.444621 6.644719 8.598851 5.393479 5.453514 25 C 6.397855 1.324129 1.352302 11.698956 4.037381 26 C 3.730579 7.853500 9.726180 4.832936 6.756903 27 C 2.817543 6.391066 8.518177 4.836860 5.476610 28 C 4.863984 8.693268 10.648404 3.509675 7.841858 29 C 4.201535 7.393666 9.553828 3.513573 6.765476 30 C 5.057319 8.491996 10.573668 2.592646 7.850422 31 C 6.452783 9.614919 11.712635 1.162810 9.163522 32 H 3.327094 4.932073 5.929142 10.923552 2.142752 33 H 2.926633 2.709271 4.213555 9.280567 2.160090 34 H 3.947028 3.297298 3.921145 10.919043 2.202482 35 H 2.749828 5.271897 7.039523 9.243403 2.808095 36 H 4.034923 5.450583 6.750551 11.001033 2.758554 37 H 3.262291 6.370929 7.829450 10.153865 3.496163 38 H 3.725313 1.956211 4.047499 9.523772 1.928367 39 H 5.185313 3.548908 4.804861 11.331025 2.697122 40 H 7.564543 5.844948 5.223311 14.961225 4.726370 41 H 7.514656 5.216843 5.513108 13.810259 4.709298 42 H 6.343790 3.226498 2.150113 12.834536 3.899621 43 H 3.355349 7.237523 8.637639 7.748263 5.757214 44 H 7.118566 2.102242 2.146456 11.888255 4.873016 45 H 4.090262 8.299311 10.022498 5.638031 7.069423 46 H 2.433685 5.608865 7.793557 5.662585 4.669425 47 H 5.833336 9.663520 11.559524 3.484707 8.833851 48 H 4.836310 7.502450 9.714374 3.491579 7.082610 11 12 13 14 15 11 C 0.000000 12 C 2.547438 0.000000 13 C 2.517318 2.523307 0.000000 14 C 1.529541 3.900194 3.076290 0.000000 15 C 1.501706 2.870710 3.846325 2.486736 0.000000 16 C 3.173747 3.066992 1.394316 3.875677 4.478429 17 C 3.540707 3.648384 1.395605 3.592759 4.878512 18 C 3.661792 4.343693 5.844376 4.277381 2.216091 19 C 4.449699 4.372715 2.448875 4.895554 5.817864 20 C 4.720925 4.805788 2.439107 4.665071 6.137024 21 C 4.798760 2.526459 3.395861 5.991337 5.378376 22 C 3.912005 4.465052 6.136603 4.781402 2.436828 23 C 5.067929 5.074516 2.797018 5.204551 6.510664 24 C 4.916102 5.446234 6.958561 5.313862 3.574111 25 C 5.568562 3.461105 4.004178 6.464246 6.128052 26 C 6.149348 6.610666 8.267507 6.577724 4.721718 27 C 5.179521 5.650460 6.931893 5.355104 4.102385 28 C 7.335068 7.722210 9.354508 7.647342 5.967133 29 C 6.539974 6.915101 8.193164 6.620322 5.488048 30 C 7.507973 7.859373 9.326770 7.671021 6.292455 31 C 8.880880 9.176851 10.618102 8.974365 7.703391 32 H 1.095872 2.824449 2.620396 2.160901 2.115871 33 H 2.844681 1.092833 3.453975 4.165744 2.601573 34 H 2.740003 1.089163 2.869767 4.220324 3.032367 35 H 2.157484 4.158985 3.544233 1.090817 2.725327 36 H 2.169721 4.238892 2.706704 1.093318 3.440304 37 H 2.166465 4.703856 4.018409 1.093204 2.735478 38 H 3.220949 2.406594 2.717526 3.764410 3.724578 39 H 3.710009 3.890548 2.126511 3.559206 4.887971 40 H 5.172832 5.049163 3.426244 5.694280 6.469879 41 H 5.599851 5.722515 3.426291 5.356227 6.992655 42 H 4.957718 2.865605 3.696660 6.236471 5.535180 43 H 4.949998 5.326975 7.134058 5.832178 3.498321 44 H 6.420241 4.443612 4.798011 7.178186 6.977030 45 H 6.339858 6.819862 8.556855 6.877956 4.851627 46 H 4.513362 5.019641 6.061666 4.598466 3.684035 47 H 8.281252 8.644476 10.351483 8.621225 6.869579 48 H 7.002562 7.332268 8.427948 6.955821 6.121247 16 17 18 19 20 16 C 0.000000 17 C 2.373015 0.000000 18 C 6.596965 6.741896 0.000000 19 C 1.385352 2.784762 7.960910 0.000000 20 C 2.759765 1.391283 8.085165 2.426531 0.000000 21 C 3.404171 4.116462 6.778712 4.122110 4.737442 22 C 6.620434 7.230270 1.373085 7.980491 8.505463 23 C 2.371490 2.389051 8.599398 1.389090 1.388134 24 C 7.850564 7.695841 1.467642 9.205092 9.072304 25 C 4.571145 4.118489 7.239240 5.173686 4.767007 26 C 9.079484 9.064136 2.509413 10.448029 10.436748 27 C 8.009192 7.435026 2.474374 9.312190 8.813643 28 C 10.258821 10.038923 3.777941 11.618396 11.423082 29 C 9.321240 8.590386 3.754348 10.604660 9.955818 30 C 10.372543 9.832565 4.268147 11.695026 11.210679 31 C 11.709643 11.039644 5.697948 13.015712 12.405650 32 H 2.754604 3.818013 4.317477 3.976586 4.787516 33 H 4.121613 4.472231 3.543021 5.448513 5.724046 34 H 2.916572 4.178806 4.626342 4.203537 5.177570 35 H 4.596437 3.813993 4.058899 5.622865 4.985221 36 H 3.432616 2.952924 5.337317 4.215733 3.818756 37 H 4.599486 4.590457 4.336050 5.563518 5.551898 38 H 3.987115 2.899887 4.831583 5.040308 4.210501 39 H 3.351038 1.084572 6.512968 3.869204 2.153388 40 H 2.154561 3.868445 8.626461 1.083723 3.412299 41 H 3.844192 2.167664 8.851662 3.401366 1.084551 42 H 3.302860 4.604213 7.038272 3.945635 5.104869 43 H 7.535577 8.265712 2.217106 8.886417 9.528634 44 H 5.453445 4.646301 7.964796 5.933627 5.181966 45 H 9.226124 9.476614 2.741584 10.597991 10.823976 46 H 7.220863 6.454507 2.654724 8.479284 7.823028 47 H 11.205327 11.079496 4.658653 12.573910 12.462440 48 H 9.644469 8.656128 4.624841 10.870612 9.985954 21 22 23 24 25 21 C 0.000000 22 C 6.805874 0.000000 23 C 4.718764 8.811774 0.000000 24 C 7.774679 2.539587 9.728522 0.000000 25 C 2.083740 7.625034 5.238798 7.933015 0.000000 26 C 8.878590 3.040966 11.043192 1.402114 9.109014 27 C 7.865472 3.765161 9.644097 1.402628 7.663670 28 C 9.906315 4.421709 12.127796 2.423835 9.921455 29 C 9.006471 4.949753 10.864089 2.423270 8.608578 30 C 9.968323 5.219785 12.051803 2.800838 9.698036 31 C 11.193270 6.626176 13.309933 4.230673 10.770172 32 H 4.797742 4.238214 4.828305 5.687718 5.923122 33 H 3.257117 3.747615 6.108710 4.531155 3.885246 34 H 2.653082 4.423164 5.162811 5.878309 4.130977 35 H 6.290557 4.855814 5.759592 4.843019 6.437359 36 H 5.971077 5.804768 4.353223 6.366178 6.408142 37 H 6.877940 4.707706 5.961928 5.383535 7.493193 38 H 3.678579 5.569050 5.100362 5.487148 3.144586 39 H 4.592209 7.193855 3.379123 7.295190 4.165082 40 H 4.597261 8.495821 2.162555 9.935447 5.892492 41 H 5.561377 9.376438 2.144061 9.740815 5.263749 42 H 1.080899 6.861000 4.800131 8.155316 3.143837 43 H 7.532917 1.080950 9.781276 2.947701 8.416062 44 H 3.128273 8.463394 5.787640 8.521557 1.080943 45 H 9.080707 2.752799 11.310093 2.162277 9.536886 46 H 7.196219 4.015405 8.716285 2.144484 6.885252 47 H 10.798123 5.092451 13.131418 3.410004 10.871899 48 H 9.294329 5.890691 10.997201 3.409417 8.661721 26 27 28 29 30 26 C 0.000000 27 C 2.416370 0.000000 28 C 1.385803 2.791051 0.000000 29 C 2.788940 1.386397 2.426286 0.000000 30 C 2.412518 2.413691 1.402342 1.401664 0.000000 31 C 3.719024 3.721668 2.452454 2.454581 1.429837 32 H 6.815530 6.119457 8.077784 7.497419 8.381021 33 H 5.650910 4.768700 6.725446 6.000698 6.879850 34 H 6.930742 6.302313 8.138389 7.608670 8.441628 35 H 6.162287 4.637159 7.097188 5.816077 6.953802 36 H 7.652556 6.320095 8.701602 7.551154 8.662399 37 H 6.521087 5.585560 7.617845 6.830272 7.758006 38 H 6.831583 5.080475 7.662036 6.145429 7.368444 39 H 8.690109 6.855682 9.556045 7.917430 9.217437 40 H 11.121805 10.149909 12.341515 11.470140 12.506298 41 H 11.127522 9.352547 12.039377 10.413941 11.719522 42 H 9.194469 8.410426 10.306347 9.611292 10.500019 43 H 2.940875 4.307997 4.272816 5.311063 5.301516 44 H 9.699057 8.101173 10.401836 8.924884 10.050978 45 H 1.085965 3.404903 2.135726 3.874742 3.392075 46 H 3.393133 1.085217 3.876096 2.154452 3.404015 47 H 2.151715 3.876408 1.085413 3.407349 2.155712 48 H 3.874411 2.151482 3.407423 1.085509 2.154962 31 32 33 34 35 31 C 0.000000 32 H 9.779805 0.000000 33 H 8.189310 3.327408 0.000000 34 H 9.800500 2.596372 1.779941 0.000000 35 H 8.193808 3.061861 4.233381 4.703878 0.000000 36 H 9.936199 2.510278 4.727228 4.541114 1.777187 37 H 9.065626 2.492450 4.892235 4.859570 1.775195 38 H 8.526722 4.031984 2.534280 3.465530 3.452949 39 H 10.355758 4.260066 4.504244 4.631761 3.459534 40 H 13.853770 4.519585 6.127774 4.675024 6.512568 41 H 12.849507 5.760249 6.578480 6.184185 5.534415 42 H 11.774097 4.720557 3.656620 2.553209 6.695638 43 H 6.637475 5.179277 4.568532 5.189013 5.918352 44 H 11.026523 6.856539 4.772852 5.182250 7.035874 45 H 4.586061 6.853656 5.894311 6.972661 6.620770 46 H 4.605937 5.533512 4.249933 5.779488 3.792846 47 H 2.668690 8.964997 7.634672 8.993780 8.113325 48 H 2.672106 8.022446 6.473990 8.128754 6.044337 36 37 38 39 40 36 H 0.000000 37 H 1.775952 0.000000 38 H 3.954346 4.802677 0.000000 39 H 3.049252 4.610726 2.434453 0.000000 40 H 5.046998 6.240869 6.013251 4.952839 0.000000 41 H 4.464099 6.236946 4.770978 2.509709 4.298901 42 H 6.208185 7.016009 4.499786 5.247716 4.182868 43 H 6.852899 5.686824 6.545951 8.249633 9.334802 44 H 7.080657 8.239233 3.666138 4.529807 6.682478 45 H 7.964574 6.718433 7.384022 9.213359 11.184342 46 H 5.484783 4.980078 4.142453 5.821416 9.367860 47 H 9.689437 8.527394 8.704357 10.621135 13.260899 48 H 7.795983 7.251805 6.215677 7.878128 11.792793 41 42 43 44 45 41 H 0.000000 42 H 6.017019 0.000000 43 H 10.418528 7.521728 0.000000 44 H 5.476809 4.159936 9.256944 0.000000 45 H 11.585354 9.274400 2.301720 10.209222 0.000000 46 H 8.318904 7.804556 4.764406 7.295856 4.293692 47 H 13.098518 11.153623 4.737137 11.360603 2.465709 48 H 10.338928 9.990725 6.329960 8.855031 4.960172 46 47 48 46 H 0.000000 47 H 4.961482 0.000000 48 H 2.493700 4.299603 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): 0.2860027 0.0634794 0.0605817 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 3115.6389609036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3115.5845503677 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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RAPFD) = -1794.24397164 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13773927D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.30D+02 9.86D+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= 9.18D+01 1.67D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 9.57D-01 1.66D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.23D-03 6.73D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.45D-05 2.87D-04. 134 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 2.14D-08 1.03D-05. 42 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.34D-11 3.36D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.56D-14 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 899 with 147 vectors. Isotropic polarizability for W= 0.000000 280.65 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 -- -89.01856 -24.78577 -24.76964 -19.19793 -14.47840 Alpha occ. eigenvalues -- -14.41367 -14.38467 -14.37341 -14.36661 -10.32302 Alpha occ. eigenvalues -- -10.31829 -10.30574 -10.29650 -10.29141 -10.27636 Alpha occ. eigenvalues -- -10.27208 -10.26995 -10.26342 -10.26315 -10.25085 Alpha occ. eigenvalues -- -10.25055 -10.24906 -10.24399 -10.24393 -10.24152 Alpha occ. eigenvalues -- -10.24093 -10.24077 -10.23915 -10.23464 -10.23157 Alpha occ. eigenvalues -- -10.20777 -8.03507 -5.98151 -5.97792 -5.97515 Alpha occ. eigenvalues -- -1.26973 -1.25852 -1.12460 -1.06300 -1.00645 Alpha occ. eigenvalues -- -0.94233 -0.92258 -0.90578 -0.89779 -0.88004 Alpha occ. eigenvalues -- -0.85127 -0.83522 -0.82008 -0.79598 -0.78978 Alpha occ. eigenvalues -- -0.78565 -0.76931 -0.75065 -0.69529 -0.67639 Alpha occ. eigenvalues -- -0.66196 -0.66003 -0.65924 -0.64581 -0.62733 Alpha occ. eigenvalues -- -0.62090 -0.60933 -0.58799 -0.57523 -0.56781 Alpha occ. eigenvalues -- -0.56215 -0.55785 -0.54068 -0.53665 -0.51929 Alpha occ. eigenvalues -- -0.51536 -0.50565 -0.49684 -0.49140 -0.48566 Alpha occ. eigenvalues -- -0.48179 -0.47486 -0.46991 -0.46512 -0.46017 Alpha occ. eigenvalues -- -0.45472 -0.45229 -0.45064 -0.44601 -0.43994 Alpha occ. eigenvalues -- -0.43092 -0.41967 -0.41395 -0.40882 -0.40606 Alpha occ. eigenvalues -- -0.39266 -0.38841 -0.38447 -0.37957 -0.37860 Alpha occ. eigenvalues -- -0.37499 -0.37307 -0.36516 -0.36224 -0.35819 Alpha occ. eigenvalues -- -0.34047 -0.33579 -0.31693 -0.31337 -0.30512 Alpha occ. eigenvalues -- -0.30067 -0.29522 -0.28964 -0.28618 -0.28254 Alpha occ. eigenvalues -- -0.27892 -0.26497 -0.24215 Alpha virt. eigenvalues -- -0.06640 -0.03532 -0.02372 -0.01850 -0.01244 Alpha virt. eigenvalues -- -0.00664 0.00297 0.03660 0.04242 0.04325 Alpha virt. eigenvalues -- 0.07256 0.07817 0.09357 0.10253 0.10881 Alpha virt. eigenvalues -- 0.11496 0.11986 0.12329 0.13055 0.13808 Alpha virt. eigenvalues -- 0.13973 0.14500 0.14677 0.14960 0.16251 Alpha virt. eigenvalues -- 0.16522 0.16781 0.17131 0.17781 0.18091 Alpha virt. eigenvalues -- 0.18443 0.19086 0.19746 0.20512 0.20662 Alpha virt. eigenvalues -- 0.21249 0.21569 0.21826 0.23152 0.23920 Alpha virt. eigenvalues -- 0.24505 0.24757 0.25414 0.26605 0.27309 Alpha virt. eigenvalues -- 0.28755 0.29626 0.29885 0.30377 0.31740 Alpha virt. eigenvalues -- 0.32768 0.33320 0.33783 0.35019 0.36167 Alpha virt. eigenvalues -- 0.37249 0.37538 0.38242 0.39358 0.41114 Alpha virt. eigenvalues -- 0.43208 0.43347 0.43811 0.44684 0.47702 Alpha virt. eigenvalues -- 0.48446 0.49553 0.50237 0.50697 0.51280 Alpha virt. eigenvalues -- 0.51693 0.51756 0.52209 0.53330 0.53769 Alpha virt. eigenvalues -- 0.54007 0.54355 0.54645 0.55053 0.56127 Alpha virt. eigenvalues -- 0.56362 0.57263 0.57556 0.57899 0.57973 Alpha virt. eigenvalues -- 0.58162 0.59058 0.59272 0.59606 0.60803 Alpha virt. eigenvalues -- 0.60973 0.61099 0.61671 0.62104 0.62948 Alpha virt. eigenvalues -- 0.63877 0.64010 0.65088 0.65321 0.65599 Alpha virt. eigenvalues -- 0.66087 0.66426 0.66876 0.67693 0.68111 Alpha virt. eigenvalues -- 0.68478 0.69817 0.71449 0.71608 0.72391 Alpha virt. eigenvalues -- 0.73273 0.73629 0.74487 0.74822 0.75583 Alpha virt. eigenvalues -- 0.76568 0.76847 0.77985 0.78342 0.78645 Alpha virt. eigenvalues -- 0.78938 0.79363 0.79456 0.80419 0.81146 Alpha virt. eigenvalues -- 0.81825 0.82221 0.82354 0.82681 0.82899 Alpha virt. eigenvalues -- 0.83573 0.84568 0.85349 0.85546 0.86113 Alpha virt. eigenvalues -- 0.86734 0.87529 0.87930 0.88219 0.88367 Alpha virt. eigenvalues -- 0.88638 0.89460 0.90107 0.90155 0.90830 Alpha virt. eigenvalues -- 0.91844 0.93219 0.93883 0.94461 0.95206 Alpha virt. eigenvalues -- 0.95369 0.96552 0.97874 0.97970 0.98526 Alpha virt. eigenvalues -- 0.99583 0.99920 1.00439 1.01624 1.02049 Alpha virt. eigenvalues -- 1.03772 1.04251 1.05151 1.07089 1.08725 Alpha virt. eigenvalues -- 1.09748 1.11609 1.12606 1.12857 1.13901 Alpha virt. eigenvalues -- 1.15209 1.15576 1.16461 1.16864 1.17759 Alpha virt. eigenvalues -- 1.18771 1.19417 1.20857 1.21539 1.21898 Alpha virt. eigenvalues -- 1.22841 1.22966 1.23893 1.24978 1.26461 Alpha virt. eigenvalues -- 1.27620 1.28373 1.29208 1.31008 1.31399 Alpha virt. eigenvalues -- 1.31828 1.32323 1.34124 1.34771 1.35557 Alpha virt. eigenvalues -- 1.36432 1.36870 1.36936 1.37660 1.37821 Alpha virt. eigenvalues -- 1.38267 1.38612 1.39449 1.39724 1.41189 Alpha virt. eigenvalues -- 1.42632 1.42903 1.43327 1.44099 1.45277 Alpha virt. eigenvalues -- 1.45802 1.47299 1.48434 1.48976 1.50019 Alpha virt. eigenvalues -- 1.51452 1.51826 1.53223 1.53435 1.55365 Alpha virt. eigenvalues -- 1.57357 1.58883 1.60467 1.62251 1.62595 Alpha virt. eigenvalues -- 1.64222 1.65265 1.67168 1.68557 1.70220 Alpha virt. eigenvalues -- 1.71694 1.72626 1.74323 1.74798 1.75489 Alpha virt. eigenvalues -- 1.76025 1.76614 1.77651 1.78445 1.79178 Alpha virt. eigenvalues -- 1.80054 1.80273 1.80617 1.81201 1.81741 Alpha virt. eigenvalues -- 1.81977 1.82675 1.84512 1.85180 1.85637 Alpha virt. eigenvalues -- 1.87015 1.88022 1.88864 1.89437 1.90884 Alpha virt. eigenvalues -- 1.91197 1.92119 1.92534 1.92822 1.93525 Alpha virt. eigenvalues -- 1.93643 1.94109 1.94880 1.95468 1.96297 Alpha virt. eigenvalues -- 1.97081 1.97627 1.97994 1.98288 1.99771 Alpha virt. eigenvalues -- 2.00415 2.00979 2.02755 2.03626 2.04718 Alpha virt. eigenvalues -- 2.05009 2.05936 2.06312 2.06833 2.07971 Alpha virt. eigenvalues -- 2.08647 2.09384 2.10233 2.10715 2.11453 Alpha virt. eigenvalues -- 2.11957 2.12492 2.14501 2.14993 2.15638 Alpha virt. eigenvalues -- 2.17749 2.18450 2.20334 2.21496 2.22224 Alpha virt. eigenvalues -- 2.23477 2.24122 2.24316 2.25241 2.25768 Alpha virt. eigenvalues -- 2.26815 2.27212 2.27796 2.28502 2.29209 Alpha virt. eigenvalues -- 2.29359 2.30694 2.30923 2.32365 2.32498 Alpha virt. eigenvalues -- 2.34741 2.34974 2.35206 2.36675 2.37280 Alpha virt. eigenvalues -- 2.38724 2.39325 2.39788 2.40566 2.41177 Alpha virt. eigenvalues -- 2.41897 2.43723 2.44875 2.45509 2.46371 Alpha virt. eigenvalues -- 2.47278 2.48555 2.48690 2.49812 2.50079 Alpha virt. eigenvalues -- 2.50814 2.51927 2.53660 2.53762 2.54959 Alpha virt. eigenvalues -- 2.56244 2.57002 2.57584 2.57864 2.58064 Alpha virt. eigenvalues -- 2.58376 2.59168 2.59678 2.60888 2.61209 Alpha virt. eigenvalues -- 2.61650 2.63839 2.64590 2.65399 2.65766 Alpha virt. eigenvalues -- 2.66667 2.68325 2.69043 2.69350 2.69763 Alpha virt. eigenvalues -- 2.71602 2.72759 2.74825 2.75341 2.75713 Alpha virt. eigenvalues -- 2.77151 2.78404 2.79254 2.80071 2.82841 Alpha virt. eigenvalues -- 2.82921 2.84421 2.84678 2.86750 2.88596 Alpha virt. eigenvalues -- 2.89324 2.91169 2.91349 2.93750 2.94732 Alpha virt. eigenvalues -- 2.97367 2.97971 3.01909 3.04543 3.04892 Alpha virt. eigenvalues -- 3.05510 3.06497 3.08497 3.10543 3.12699 Alpha virt. eigenvalues -- 3.13641 3.18386 3.19230 3.19617 3.19909 Alpha virt. eigenvalues -- 3.24161 3.25488 3.27532 3.30255 3.31597 Alpha virt. eigenvalues -- 3.35385 3.36368 3.38964 3.40441 3.45970 Alpha virt. eigenvalues -- 3.46626 3.47271 3.47979 3.50344 3.52296 Alpha virt. eigenvalues -- 3.54108 3.56349 3.57357 3.78085 3.82067 Alpha virt. eigenvalues -- 3.84298 3.96800 4.04057 4.07359 4.09081 Alpha virt. eigenvalues -- 4.09856 4.10617 4.14777 4.16084 4.16309 Alpha virt. eigenvalues -- 4.18828 4.20239 4.24320 4.29096 4.32917 Alpha virt. eigenvalues -- 4.37276 4.38104 4.42437 4.43345 4.44796 Alpha virt. eigenvalues -- 4.45152 4.49365 4.53338 4.61445 4.64890 Alpha virt. eigenvalues -- 4.64918 4.76935 4.87330 4.91888 5.32828 Alpha virt. eigenvalues -- 5.72291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.381372 -0.000068 -0.000000 0.000007 0.000057 -0.080296 2 F -0.000068 9.114255 -0.000001 0.000014 -0.001171 -0.000000 3 F -0.000000 -0.000001 9.071937 0.000000 -0.000000 -0.000000 4 O 0.000007 0.000014 0.000000 8.206213 -0.005633 0.003564 5 N 0.000057 -0.001171 -0.000000 -0.005633 6.786030 0.000010 6 N -0.080296 -0.000000 -0.000000 0.003564 0.000010 6.872685 7 N -0.000003 -0.000006 -0.000000 -0.017212 0.259162 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.074783 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003066 -0.000030 0.000000 0.228597 -0.041872 -0.003958 11 C -0.067197 -0.005587 -0.000000 -0.064149 0.003970 -0.066437 12 C 0.002894 -0.001988 -0.000000 -0.044025 0.234874 -0.003883 13 C -0.000250 -0.057553 0.000017 -0.055272 -0.012641 0.000052 14 C 0.003635 0.000091 -0.000000 -0.003267 -0.000090 -0.006609 15 C 0.283754 -0.000040 0.000000 -0.004309 0.000418 0.440442 16 C -0.000067 0.265734 0.003355 0.003205 -0.000712 -0.000002 17 C 0.000004 0.003050 0.003212 -0.007611 0.000855 0.000003 18 C -0.092888 -0.000000 -0.000000 0.000316 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0.005490 -0.000037 20 C 0.000002 -0.000062 -0.029491 0.005358 0.371927 0.000008 21 C 0.000000 0.001256 -0.000001 0.000003 0.000000 0.392001 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002814 -0.029027 -0.034438 -0.000002 24 C 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000423 0.000033 -0.000000 0.000000 0.006115 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004195 -0.000192 -0.000020 0.000004 0.000000 -0.000008 33 H 0.000001 0.000474 -0.000021 -0.000000 -0.000000 -0.000091 34 H -0.000008 0.000123 -0.000039 -0.000001 -0.000000 0.001877 35 H -0.025969 -0.000144 0.000051 -0.000000 -0.000000 0.000000 36 H -0.027765 -0.000055 0.000005 -0.000001 -0.000004 -0.000000 37 H 0.565556 0.000004 0.000009 0.000000 0.000000 0.000000 38 H 0.000004 0.349803 -0.000334 -0.000000 0.000001 -0.000021 39 H 0.000009 -0.000334 0.525276 0.000010 -0.004297 0.000000 40 H 0.000000 -0.000000 0.000010 0.526829 -0.000119 0.000020 41 H 0.000000 0.000001 -0.004297 -0.000119 0.538324 -0.000000 42 H 0.000000 -0.000021 0.000000 0.000020 -0.000000 0.500827 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000110 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.031147 0.000000 -0.000056 0.000114 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000642 -0.000000 -0.000000 5 N 0.000000 0.005248 0.000000 -0.000000 0.000000 0.000000 6 N 0.004076 -0.000000 0.000003 0.015283 0.000001 -0.000002 7 N 0.000000 -0.050956 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041850 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000580 0.000534 10 C 0.000001 0.000007 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000066 0.000000 0.000000 12 C 0.000001 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000007 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 C 0.002600 -0.000000 -0.000001 -0.000429 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005369 0.000000 -0.010884 -0.011161 -0.000167 -0.000163 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006482 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.361202 -0.000000 0.004709 0.000655 0.000003 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005501 0.000000 -0.035853 -0.035623 0.002720 0.002813 25 C 0.000000 0.404734 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002513 -0.000000 0.369656 0.004612 -0.031173 0.000535 27 C -0.000183 0.000000 0.004989 0.373865 0.000534 -0.030597 28 C 0.000056 -0.000000 -0.034947 0.000448 0.377207 0.004155 29 C 0.000002 -0.000000 0.000499 -0.034601 0.004123 0.378426 30 C 0.000001 0.000000 0.003525 0.003363 -0.037759 -0.039296 31 C 0.000000 0.000000 -0.000212 -0.000174 -0.005437 -0.005717 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000041 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000160 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000110 -0.000000 -0.000000 0.000000 0.000000 43 H 0.495164 -0.000000 0.002398 -0.000009 -0.000001 0.000000 44 H -0.000000 0.519528 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002398 -0.000000 0.570976 -0.000140 -0.004522 0.000016 46 H -0.000009 -0.000000 -0.000140 0.512557 0.000014 -0.004019 47 H -0.000001 0.000000 -0.004522 0.000014 0.539520 -0.000143 48 H 0.000000 0.000000 0.000016 -0.004019 -0.000143 0.537126 Mulliken charges: 1 1 S 0.281942 2 F -0.306971 3 F -0.288964 4 O -0.563196 5 N -0.283440 6 N -0.437079 7 N -0.317620 8 N -0.468496 9 N -0.485394 10 C 0.221857 11 C -0.149735 12 C -0.118412 13 C -0.010364 14 C -0.378701 15 C 0.033846 16 C 0.336648 17 C -0.141420 18 C 0.262210 19 C -0.237258 20 C -0.182362 21 C 0.272320 22 C -0.390899 23 C 0.370713 24 C 0.055595 25 C 0.214982 26 C -0.147038 27 C -0.138948 28 C -0.113721 29 C -0.108970 30 C 0.056626 31 C 0.260436 32 H 0.147645 33 H 0.193992 34 H 0.164023 35 H 0.181011 36 H 0.139751 37 H 0.137335 38 H 0.347404 39 H 0.158866 40 H 0.163410 41 H 0.152273 42 H 0.169658 43 H 0.174242 44 H 0.157058 45 H 0.129846 46 H 0.174466 47 H 0.154502 48 H 0.156331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281942 2 F -0.306971 3 F -0.288964 4 O -0.215792 5 N -0.283440 6 N -0.437079 7 N -0.317620 8 N -0.468496 9 N -0.485394 10 C 0.221857 11 C -0.002090 12 C 0.239604 13 C -0.010364 14 C 0.079396 15 C 0.033846 16 C 0.336648 17 C 0.017446 18 C 0.262210 19 C -0.073848 20 C -0.030089 21 C 0.441978 22 C -0.216657 23 C 0.370713 24 C 0.055595 25 C 0.372040 26 C -0.017191 27 C 0.035517 28 C 0.040780 29 C 0.047361 30 C 0.056626 31 C 0.260436 APT charges: 1 1 S -0.172560 2 F -0.486866 3 F -0.588338 4 O -0.665998 5 N -0.280423 6 N -0.516742 7 N -0.336288 8 N -0.477382 9 N -0.409946 10 C 0.505991 11 C 0.037893 12 C 0.227501 13 C -0.199012 14 C -0.026457 15 C 0.379192 16 C 0.528087 17 C 0.024897 18 C 0.160843 19 C -0.211919 20 C -0.159080 21 C 0.315378 22 C -0.073941 23 C 0.694402 24 C 0.234892 25 C 0.255644 26 C -0.147879 27 C -0.165429 28 C 0.028046 29 C 0.063944 30 C -0.060225 31 C 0.280916 32 H 0.006045 33 H -0.006746 34 H 0.053285 35 H 0.053456 36 H -0.002788 37 H -0.007151 38 H 0.388083 39 H 0.099331 40 H 0.089605 41 H 0.061779 42 H 0.094833 43 H 0.095958 44 H 0.065984 45 H 0.046476 46 H 0.098498 47 H 0.050918 48 H 0.053289 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.172560 2 F -0.486866 3 F -0.588338 4 O -0.277915 5 N -0.280423 6 N -0.516742 7 N -0.336288 8 N -0.477382 9 N -0.409946 10 C 0.505991 11 C 0.043938 12 C 0.274040 13 C -0.199012 14 C 0.017061 15 C 0.379192 16 C 0.528087 17 C 0.124228 18 C 0.160843 19 C -0.122313 20 C -0.097300 21 C 0.410212 22 C 0.022017 23 C 0.694402 24 C 0.234892 25 C 0.321629 26 C -0.101404 27 C -0.066931 28 C 0.078963 29 C 0.117233 30 C -0.060225 31 C 0.280916 Electronic spatial extent (au): = 17098.4247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2470 Y= -2.4587 Z= 3.5307 Tot= 6.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -238.0331 YY= -188.5986 ZZ= -168.6242 XY= -4.2471 XZ= 21.8300 YZ= -4.5839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6144 YY= 9.8200 ZZ= 29.7944 XY= -4.2471 XZ= 21.8300 YZ= -4.5839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -488.1266 YYY= 22.9727 ZZZ= -50.3755 XYY= 4.1153 XXY= -123.9613 XXZ= 180.9131 XZZ= -29.1291 YZZ= 17.0746 YYZ= -36.1603 XYZ= 20.6839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23827.0550 YYYY= -2738.7514 ZZZZ= -1993.7071 XXXY= -515.7838 XXXZ= 1374.3134 YYYX= 347.1745 YYYZ= 109.0929 ZZZX= 33.4543 ZZZY= 184.9111 XXYY= -3765.6348 XXZZ= -3344.9172 YYZZ= -790.6194 XXYZ= 101.1974 YYXZ= 46.4066 ZZXY= -16.2942 N-N= 3.115584550368D+03 E-N=-1.043134846056D+04 KE= 1.781317591628D+03 Exact polarizability: 405.250 26.810 180.219 -20.513 -40.065 256.468 Approx polarizability: 554.057 47.352 267.214 -51.618 -85.489 479.679 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3593 -1.7856 -0.8173 -0.0017 -0.0005 -0.0004 Low frequencies --- 11.7669 22.1903 25.6863 Diagonal vibrational polarizability: 40.3664455 119.1988328 39.3658176 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 -- 11.7533 22.1870 25.6833 Red. masses -- 9.1948 8.1650 3.9180 Frc consts -- 0.0007 0.0024 0.0015 IR Inten -- 0.3615 0.2538 0.0241 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.16 -0.02 -0.03 0.02 -0.11 -0.02 -0.00 -0.01 2 9 0.04 0.07 0.04 0.11 -0.00 0.02 0.01 -0.06 -0.01 3 9 -0.05 0.11 0.14 -0.09 -0.06 0.23 -0.01 0.07 0.02 4 8 -0.00 -0.13 -0.08 -0.08 0.04 -0.13 0.00 -0.01 -0.01 5 7 0.12 -0.01 -0.10 -0.02 0.02 -0.07 0.02 -0.02 0.01 6 7 -0.03 -0.05 -0.00 0.03 0.05 -0.08 0.00 -0.02 -0.01 7 7 0.13 -0.06 -0.13 -0.10 0.02 -0.09 0.03 -0.01 0.02 8 7 0.18 0.05 -0.12 -0.06 -0.02 0.02 0.03 -0.01 0.02 9 7 -0.10 0.26 0.09 0.17 -0.10 0.20 -0.01 0.01 -0.01 10 6 0.01 -0.07 -0.04 -0.02 0.03 -0.09 0.00 -0.02 -0.01 11 6 -0.03 -0.07 -0.01 0.02 0.04 -0.13 0.00 -0.03 -0.03 12 6 0.08 -0.03 -0.08 0.03 0.04 -0.11 0.01 -0.03 -0.00 13 6 -0.01 -0.02 0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.01 14 6 -0.05 -0.10 0.01 0.04 0.07 -0.15 0.01 -0.01 -0.04 15 6 -0.02 -0.09 -0.01 0.01 0.04 -0.11 -0.00 -0.03 -0.02 16 6 0.01 0.04 0.05 0.03 -0.01 0.05 0.01 -0.02 -0.01 17 6 -0.04 -0.05 0.01 -0.12 0.00 0.02 -0.01 0.03 0.00 18 6 -0.03 -0.07 -0.00 0.01 0.03 -0.05 -0.01 0.00 0.00 19 6 -0.01 0.09 0.09 0.01 -0.03 0.13 0.00 0.00 0.00 20 6 -0.05 -0.00 0.06 -0.14 -0.02 0.10 -0.01 0.06 0.01 21 6 0.16 0.06 -0.10 0.01 -0.00 -0.00 0.02 -0.02 0.01 22 6 -0.02 -0.13 -0.01 -0.03 0.01 -0.06 -0.02 0.02 0.00 23 6 -0.04 0.06 0.10 -0.07 -0.04 0.15 -0.01 0.04 0.01 24 6 -0.04 -0.01 0.01 0.03 0.01 -0.00 -0.01 0.01 0.01 25 6 0.17 -0.02 -0.14 -0.13 -0.01 -0.04 0.03 -0.01 0.03 26 6 -0.04 -0.02 0.01 0.00 -0.01 0.05 -0.04 0.23 0.09 27 6 -0.06 0.06 0.04 0.10 0.01 0.00 0.03 -0.20 -0.07 28 6 -0.05 0.05 0.02 0.03 -0.04 0.10 -0.04 0.23 0.08 29 6 -0.08 0.13 0.06 0.13 -0.01 0.05 0.03 -0.21 -0.08 30 6 -0.07 0.12 0.05 0.10 -0.04 0.10 -0.01 0.01 -0.00 31 6 -0.09 0.20 0.07 0.13 -0.07 0.15 -0.01 0.01 -0.00 32 1 -0.04 -0.04 0.00 0.03 0.00 -0.14 0.00 -0.04 -0.03 33 1 0.09 -0.07 -0.11 0.03 0.06 -0.17 0.01 -0.04 0.00 34 1 0.08 0.02 -0.06 0.09 0.03 -0.08 0.00 -0.04 -0.00 35 1 -0.04 -0.14 0.01 0.05 0.10 -0.14 0.01 -0.00 -0.03 36 1 -0.06 -0.08 0.01 0.05 0.08 -0.17 0.01 -0.00 -0.04 37 1 -0.09 -0.11 0.04 0.04 0.07 -0.18 0.00 -0.02 -0.05 38 1 0.04 -0.12 -0.10 -0.11 0.04 -0.13 0.01 -0.01 0.01 39 1 -0.05 -0.10 -0.01 -0.17 0.01 -0.03 -0.01 0.04 0.00 40 1 0.01 0.14 0.12 0.07 -0.05 0.17 0.00 -0.01 0.00 41 1 -0.08 -0.02 0.06 -0.20 -0.03 0.12 -0.02 0.09 0.02 42 1 0.16 0.10 -0.07 0.07 -0.01 0.03 0.01 -0.03 0.01 43 1 -0.02 -0.16 -0.01 -0.05 -0.00 -0.04 -0.03 0.02 0.01 44 1 0.18 -0.04 -0.16 -0.19 -0.01 -0.04 0.04 0.00 0.03 45 1 -0.02 -0.07 -0.02 -0.04 -0.02 0.05 -0.06 0.42 0.16 46 1 -0.06 0.06 0.05 0.12 0.03 -0.04 0.05 -0.36 -0.13 47 1 -0.05 0.05 0.02 0.01 -0.06 0.13 -0.07 0.41 0.15 48 1 -0.09 0.19 0.08 0.18 -0.01 0.05 0.05 -0.38 -0.14 4 5 6 A A A Frequencies -- 34.6669 37.9575 51.1359 Red. masses -- 8.7594 7.1106 8.2166 Frc consts -- 0.0062 0.0060 0.0127 IR Inten -- 0.4606 0.7548 0.2274 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.07 0.04 0.03 -0.05 0.00 -0.07 0.27 0.02 2 9 0.04 -0.26 -0.03 -0.02 0.27 0.03 -0.01 -0.01 -0.03 3 9 -0.04 0.32 0.07 0.02 0.15 -0.02 -0.03 0.10 -0.01 4 8 0.02 -0.05 0.03 0.04 -0.02 -0.02 0.00 -0.09 -0.04 5 7 -0.05 -0.06 -0.03 -0.02 -0.03 0.01 0.04 -0.09 0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.01 0.01 -0.16 -0.06 7 7 -0.00 -0.06 -0.02 -0.18 -0.06 -0.05 -0.04 -0.10 -0.01 8 7 -0.14 -0.17 -0.20 -0.17 -0.18 0.07 0.15 0.04 0.22 9 7 0.02 -0.01 -0.02 0.00 0.05 0.00 0.00 0.08 0.08 10 6 0.01 -0.05 0.02 0.04 -0.00 -0.01 0.00 -0.09 -0.04 11 6 0.03 -0.04 0.03 0.02 -0.00 0.01 0.00 -0.10 -0.05 12 6 -0.04 -0.04 0.02 0.07 0.01 -0.03 0.03 -0.10 -0.04 13 6 0.01 -0.05 0.01 0.04 0.01 -0.01 0.00 -0.07 -0.04 14 6 0.05 -0.04 0.03 0.00 -0.04 0.04 0.01 -0.10 -0.04 15 6 0.03 -0.00 0.03 0.02 -0.02 0.01 -0.01 -0.06 -0.04 16 6 0.02 -0.11 -0.00 0.01 0.16 0.00 -0.01 -0.01 -0.03 17 6 -0.01 0.12 0.04 0.06 -0.10 -0.04 0.00 -0.09 -0.04 18 6 0.03 0.02 0.02 0.03 -0.04 -0.00 -0.03 0.02 -0.03 19 6 0.00 0.00 0.01 0.00 0.21 0.00 -0.02 0.04 -0.02 20 6 -0.03 0.24 0.06 0.06 -0.07 -0.04 -0.00 -0.04 -0.03 21 6 -0.13 -0.12 -0.14 -0.02 -0.11 0.08 0.15 -0.01 0.15 22 6 0.03 0.08 0.03 0.04 -0.06 -0.00 -0.07 0.27 0.01 23 6 -0.02 0.19 0.05 0.03 0.10 -0.02 -0.02 0.03 -0.02 24 6 0.02 0.02 0.01 0.03 -0.03 -0.00 -0.02 -0.02 -0.04 25 6 -0.06 -0.13 -0.12 -0.27 -0.15 -0.01 0.03 -0.02 0.12 26 6 0.04 -0.05 -0.02 0.02 0.01 0.01 -0.02 -0.08 -0.04 27 6 0.01 0.08 0.03 0.02 -0.05 -0.01 -0.01 0.02 -0.02 28 6 0.04 -0.06 -0.03 0.02 0.03 0.01 -0.01 -0.07 -0.02 29 6 0.01 0.07 0.02 0.02 -0.04 -0.01 -0.00 0.03 0.00 30 6 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 31 6 0.02 -0.00 -0.01 0.01 0.03 0.00 -0.00 0.04 0.04 32 1 0.04 -0.05 0.03 0.01 0.03 0.02 -0.00 -0.10 -0.05 33 1 -0.05 -0.02 0.06 0.06 0.07 -0.12 0.04 -0.11 -0.06 34 1 -0.08 -0.04 0.01 0.16 0.01 0.00 0.06 -0.11 -0.03 35 1 0.05 -0.04 0.03 0.00 -0.06 0.02 0.02 -0.10 -0.04 36 1 0.05 -0.05 0.03 0.00 -0.04 0.04 0.02 -0.09 -0.05 37 1 0.05 -0.04 0.04 -0.01 -0.03 0.06 0.01 -0.10 -0.04 38 1 0.04 -0.05 0.04 -0.03 -0.04 -0.07 -0.02 -0.10 -0.06 39 1 -0.02 0.17 0.05 0.09 -0.21 -0.05 0.01 -0.14 -0.05 40 1 0.01 -0.05 0.00 -0.02 0.34 0.02 -0.02 0.10 -0.01 41 1 -0.05 0.38 0.08 0.08 -0.15 -0.06 -0.00 -0.06 -0.03 42 1 -0.18 -0.13 -0.16 0.09 -0.11 0.13 0.23 0.01 0.20 43 1 0.02 0.13 0.03 0.04 -0.09 -0.01 -0.11 0.47 0.03 44 1 -0.04 -0.15 -0.14 -0.40 -0.19 -0.03 -0.00 -0.01 0.13 45 1 0.05 -0.11 -0.05 0.03 0.03 0.02 -0.03 -0.14 -0.07 46 1 -0.00 0.12 0.05 0.02 -0.08 -0.02 -0.01 0.05 -0.02 47 1 0.05 -0.11 -0.05 0.01 0.06 0.02 -0.01 -0.11 -0.02 48 1 -0.00 0.12 0.04 0.01 -0.06 -0.02 0.01 0.08 0.02 7 8 9 A A A Frequencies -- 55.3154 70.3306 71.8771 Red. masses -- 8.9018 6.3109 7.6153 Frc consts -- 0.0160 0.0184 0.0232 IR Inten -- 0.8109 0.2904 0.2647 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.12 0.01 -0.03 0.04 -0.04 0.13 -0.06 -0.03 2 9 -0.03 0.01 0.03 -0.04 0.15 0.05 -0.17 -0.02 0.02 3 9 0.01 -0.08 -0.01 -0.01 -0.01 0.02 -0.09 0.12 -0.06 4 8 -0.01 0.05 0.06 -0.02 0.01 0.01 -0.08 -0.07 0.05 5 7 -0.03 0.06 0.02 0.06 -0.04 0.07 -0.08 -0.03 -0.00 6 7 0.02 -0.13 -0.06 -0.01 -0.03 -0.05 -0.00 0.10 -0.04 7 7 0.03 0.06 0.04 0.25 0.10 0.20 -0.02 -0.05 0.00 8 7 -0.08 -0.00 -0.11 -0.06 -0.18 -0.14 0.07 0.13 0.02 9 7 -0.00 0.38 0.20 0.05 -0.07 0.04 0.20 -0.06 0.14 10 6 -0.02 0.05 0.05 -0.00 -0.02 0.01 -0.08 -0.07 0.05 11 6 -0.03 0.05 0.05 -0.01 -0.04 -0.05 -0.01 -0.02 0.09 12 6 -0.04 0.06 0.05 0.03 -0.06 0.04 -0.13 -0.05 0.04 13 6 -0.02 0.05 0.04 -0.01 -0.00 0.02 -0.08 -0.10 0.03 14 6 -0.09 0.03 0.05 -0.02 0.00 -0.08 -0.06 -0.09 0.14 15 6 0.00 0.01 -0.01 -0.01 -0.04 -0.05 0.03 0.04 -0.00 16 6 -0.02 0.01 0.03 -0.02 0.07 0.04 -0.12 -0.03 0.01 17 6 -0.01 0.06 0.04 0.00 -0.08 0.01 -0.04 -0.14 0.01 18 6 0.04 -0.16 -0.09 -0.03 0.04 -0.04 0.04 0.06 -0.09 19 6 -0.01 -0.03 0.01 -0.02 0.08 0.04 -0.12 0.04 -0.02 20 6 -0.00 0.02 0.02 0.00 -0.09 0.01 -0.03 -0.08 -0.03 21 6 -0.10 0.02 -0.07 -0.13 -0.21 -0.14 -0.03 0.08 0.01 22 6 0.05 -0.04 -0.06 -0.04 0.09 -0.03 0.10 -0.02 -0.09 23 6 -0.00 -0.03 0.01 -0.01 -0.01 0.02 -0.08 0.03 -0.04 24 6 0.06 -0.22 -0.11 -0.03 0.05 -0.03 0.04 0.07 -0.08 25 6 -0.00 0.03 -0.04 0.17 0.01 0.08 0.07 0.05 0.02 26 6 0.04 -0.18 -0.08 -0.04 0.04 -0.01 0.02 0.07 -0.05 27 6 0.08 -0.25 -0.12 -0.01 0.06 -0.02 0.09 0.06 -0.08 28 6 0.03 -0.09 -0.03 -0.02 0.02 0.00 0.04 0.05 -0.01 29 6 0.07 -0.17 -0.07 0.01 0.05 -0.01 0.12 0.04 -0.05 30 6 0.05 -0.05 -0.01 -0.00 0.02 0.00 0.10 0.04 -0.01 31 6 0.02 0.16 0.09 0.02 -0.02 0.02 0.14 -0.01 0.05 32 1 -0.01 0.07 0.08 -0.01 -0.06 -0.06 0.05 0.00 0.15 33 1 -0.04 0.06 0.08 0.03 -0.07 0.03 -0.13 -0.06 0.09 34 1 -0.07 0.06 0.05 0.04 -0.08 0.04 -0.18 -0.04 0.03 35 1 -0.13 0.02 0.02 -0.02 0.03 -0.07 -0.13 -0.11 0.06 36 1 -0.12 0.03 0.10 -0.02 0.02 -0.08 -0.09 -0.17 0.22 37 1 -0.09 0.03 0.05 -0.01 -0.01 -0.12 0.01 -0.06 0.18 38 1 0.01 0.05 0.07 0.07 0.03 0.09 -0.08 -0.07 0.04 39 1 -0.01 0.09 0.05 0.02 -0.13 0.00 -0.00 -0.20 0.02 40 1 -0.01 -0.06 -0.00 -0.03 0.14 0.05 -0.16 0.12 -0.03 41 1 0.00 0.03 0.02 0.02 -0.15 -0.00 0.00 -0.10 -0.04 42 1 -0.16 0.00 -0.11 -0.30 -0.36 -0.29 -0.06 0.12 0.01 43 1 0.07 -0.02 -0.08 -0.05 0.15 -0.02 0.14 -0.06 -0.12 44 1 0.03 0.03 -0.05 0.28 0.09 0.15 0.14 0.06 0.02 45 1 0.03 -0.18 -0.08 -0.05 0.03 -0.02 -0.01 0.08 -0.04 46 1 0.09 -0.30 -0.15 0.00 0.07 -0.03 0.11 0.06 -0.12 47 1 0.02 -0.02 0.01 -0.03 0.00 0.01 0.02 0.05 0.03 48 1 0.08 -0.16 -0.07 0.02 0.05 -0.01 0.15 0.03 -0.05 10 11 12 A A A Frequencies -- 95.5839 121.6080 137.2654 Red. masses -- 5.6906 4.2938 7.4034 Frc consts -- 0.0306 0.0374 0.0822 IR Inten -- 2.3811 2.8625 3.4887 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.03 0.02 -0.00 0.03 0.01 -0.06 0.05 2 9 -0.02 -0.01 -0.02 0.10 -0.02 -0.07 0.09 -0.04 -0.00 3 9 -0.07 0.12 0.05 -0.01 -0.00 0.04 0.05 0.08 0.04 4 8 -0.06 0.03 -0.06 0.01 -0.06 -0.12 0.04 0.04 0.04 5 7 -0.09 -0.02 -0.04 -0.01 0.01 -0.06 -0.03 0.00 -0.00 6 7 0.06 0.05 0.07 -0.03 0.04 0.03 -0.08 0.11 0.06 7 7 0.01 0.08 0.04 0.02 0.16 0.04 -0.01 -0.00 -0.01 8 7 0.00 0.08 0.02 -0.05 -0.02 0.09 -0.00 0.03 -0.01 9 7 -0.11 0.12 -0.15 0.01 0.00 0.05 0.09 0.03 0.37 10 6 -0.02 -0.02 -0.05 0.02 0.00 -0.09 0.03 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.06 0.02 0.00 -0.00 12 6 -0.08 -0.01 -0.05 0.04 0.04 -0.12 -0.02 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.05 -0.03 -0.01 14 6 0.21 0.07 -0.08 -0.09 -0.16 0.20 0.18 0.09 -0.07 15 6 0.03 0.06 0.03 -0.01 0.03 0.04 -0.04 0.02 0.07 16 6 -0.02 -0.03 -0.02 0.05 -0.02 -0.06 0.07 -0.03 0.00 17 6 -0.03 -0.18 -0.06 -0.02 0.03 -0.06 0.07 -0.10 -0.02 18 6 0.05 -0.02 0.08 -0.01 0.01 0.01 -0.07 0.11 0.03 19 6 -0.04 0.04 0.01 0.05 -0.03 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.14 -0.03 -0.03 0.03 -0.02 0.07 -0.10 -0.01 21 6 -0.09 -0.01 -0.05 -0.04 -0.10 -0.03 -0.02 0.03 -0.01 22 6 0.02 -0.06 0.07 0.02 -0.01 0.00 -0.01 0.04 0.02 23 6 -0.05 0.00 0.01 0.00 -0.00 -0.00 0.06 -0.01 0.02 24 6 0.06 -0.05 0.08 -0.01 0.01 -0.01 -0.10 0.06 -0.06 25 6 0.06 0.13 0.08 -0.01 0.14 0.14 -0.00 0.01 -0.01 26 6 0.08 -0.06 0.05 -0.01 0.00 -0.01 -0.09 0.01 -0.10 27 6 0.03 -0.07 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.02 -0.13 -0.09 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.02 -0.12 -0.09 -0.17 31 6 -0.02 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.04 -0.01 32 1 0.05 -0.05 -0.10 -0.03 0.15 0.12 -0.03 -0.07 -0.08 33 1 -0.09 0.01 -0.03 0.04 0.07 -0.19 -0.02 0.03 0.04 34 1 -0.09 -0.03 -0.06 0.12 0.02 -0.10 -0.03 0.01 0.01 35 1 0.24 0.14 -0.01 -0.11 -0.30 0.11 0.26 0.17 0.05 36 1 0.26 0.02 -0.15 -0.11 -0.21 0.26 0.24 0.10 -0.20 37 1 0.26 0.08 -0.08 -0.10 -0.13 0.34 0.16 0.08 -0.10 38 1 -0.07 0.03 -0.03 0.06 -0.05 -0.13 0.01 0.04 0.04 39 1 -0.03 -0.24 -0.07 -0.04 0.04 -0.08 0.08 -0.13 -0.02 40 1 -0.04 0.13 0.03 0.07 -0.05 0.00 0.06 0.05 0.03 41 1 -0.05 -0.18 -0.03 -0.07 0.05 -0.01 0.06 -0.14 -0.01 42 1 -0.16 -0.08 -0.12 -0.06 -0.24 -0.10 -0.02 0.04 -0.00 43 1 0.01 -0.11 0.08 0.03 -0.04 -0.01 0.01 0.01 0.00 44 1 0.14 0.21 0.15 0.00 0.25 0.24 0.01 0.01 -0.02 45 1 0.11 -0.05 0.05 -0.01 0.01 -0.01 -0.07 0.03 -0.09 46 1 0.02 -0.08 0.10 -0.02 -0.00 -0.01 -0.15 -0.00 -0.06 47 1 0.08 -0.05 -0.01 -0.01 -0.01 -0.02 -0.08 -0.08 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.02 -0.15 -0.12 -0.16 13 14 15 A A A Frequencies -- 144.8177 163.0635 190.0456 Red. masses -- 8.3500 6.2587 7.0173 Frc consts -- 0.1032 0.0981 0.1493 IR Inten -- 3.8686 1.8147 0.1616 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.01 0.04 0.05 0.09 -0.02 0.05 0.01 2 9 -0.11 0.06 0.00 -0.09 0.08 -0.00 -0.04 -0.19 -0.02 3 9 -0.06 -0.12 -0.07 -0.06 -0.10 -0.04 -0.05 0.14 -0.04 4 8 -0.08 -0.07 -0.08 -0.05 -0.04 -0.07 -0.11 0.10 -0.06 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.26 0.14 0.09 6 7 -0.03 0.26 0.07 0.04 -0.11 0.06 -0.01 0.06 0.01 7 7 0.08 -0.06 0.01 0.02 0.01 -0.01 0.11 0.09 0.02 8 7 0.05 -0.13 0.01 0.01 -0.04 0.02 -0.02 -0.16 -0.02 9 7 -0.05 0.23 0.00 0.13 -0.16 0.12 0.01 -0.05 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.03 0.10 -0.01 11 6 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.03 0.03 -0.02 -0.06 0.15 0.07 -0.01 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.03 0.03 14 6 0.10 -0.02 0.03 0.22 0.05 -0.02 -0.06 0.07 0.06 15 6 -0.01 0.10 0.03 0.02 0.01 0.08 -0.02 0.10 0.01 16 6 -0.09 0.04 -0.01 -0.07 0.03 -0.02 -0.04 -0.06 -0.00 17 6 -0.09 0.15 0.03 -0.09 0.11 0.01 -0.01 -0.14 -0.00 18 6 -0.03 0.22 0.07 0.07 -0.16 0.02 0.01 -0.04 -0.00 19 6 -0.08 -0.01 -0.03 -0.07 -0.00 -0.02 -0.05 -0.06 -0.03 20 6 -0.09 0.15 0.01 -0.09 0.14 0.01 0.01 -0.21 -0.04 21 6 0.12 -0.08 0.04 0.03 -0.05 -0.01 0.18 -0.01 0.07 22 6 -0.01 0.10 0.05 0.08 -0.12 0.03 0.02 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.02 -0.02 -0.03 -0.05 -0.03 24 6 0.00 0.11 0.04 0.03 -0.10 -0.01 0.01 -0.05 -0.01 25 6 0.02 -0.12 -0.01 0.00 -0.00 0.02 -0.06 -0.09 -0.05 26 6 0.02 -0.01 0.01 0.06 0.00 -0.04 0.01 -0.02 -0.00 27 6 0.04 0.00 0.00 -0.04 -0.04 0.00 -0.01 -0.03 0.00 28 6 0.05 -0.16 -0.04 -0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.15 -0.04 -0.10 0.09 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.19 -0.05 -0.07 0.15 -0.06 -0.03 0.05 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.04 -0.02 0.02 0.00 32 1 0.01 -0.02 -0.01 -0.00 -0.06 -0.06 -0.02 0.15 0.04 33 1 0.11 -0.12 -0.09 0.04 -0.03 -0.09 0.19 -0.07 -0.08 34 1 0.12 -0.07 -0.01 0.06 -0.01 -0.04 0.17 0.07 0.01 35 1 0.14 -0.02 0.06 0.35 0.08 0.12 -0.13 0.07 -0.00 36 1 0.13 -0.05 -0.03 0.30 0.08 -0.20 -0.08 0.00 0.14 37 1 0.10 -0.01 0.06 0.16 0.03 -0.01 0.01 0.10 0.07 38 1 -0.01 -0.05 -0.05 -0.03 -0.04 -0.06 -0.10 0.11 -0.03 39 1 -0.10 0.19 0.03 -0.10 0.15 0.01 0.01 -0.19 -0.00 40 1 -0.08 -0.06 -0.04 -0.05 -0.04 -0.02 -0.06 -0.03 -0.03 41 1 -0.08 0.22 0.02 -0.09 0.20 0.02 0.05 -0.30 -0.07 42 1 0.16 -0.08 0.06 0.04 -0.08 -0.01 0.27 -0.00 0.11 43 1 -0.00 0.03 0.04 0.10 -0.14 0.02 0.03 -0.17 -0.02 44 1 -0.03 -0.15 -0.03 -0.01 0.02 0.04 -0.21 -0.18 -0.11 45 1 -0.00 0.03 0.03 0.12 -0.02 -0.05 0.02 -0.03 -0.01 46 1 0.04 0.05 0.01 -0.07 -0.09 0.04 -0.01 -0.05 0.01 47 1 0.05 -0.22 -0.04 0.02 0.19 -0.10 -0.01 0.06 -0.00 48 1 0.09 -0.19 -0.06 -0.16 0.11 -0.02 -0.04 0.03 0.01 16 17 18 A A A Frequencies -- 206.9104 214.3201 232.6562 Red. masses -- 6.0833 4.4481 1.4633 Frc consts -- 0.1534 0.1204 0.0467 IR Inten -- 3.1983 2.5548 0.1267 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.07 0.02 0.03 -0.01 0.02 -0.03 2 9 -0.14 -0.05 0.16 0.03 0.00 -0.00 -0.01 0.04 0.04 3 9 0.08 0.05 -0.14 0.02 0.00 0.00 0.03 0.02 -0.02 4 8 -0.07 -0.10 -0.06 0.01 -0.04 0.01 -0.02 0.00 -0.01 5 7 0.02 0.06 -0.15 0.01 0.00 0.00 -0.01 -0.02 -0.02 6 7 0.01 -0.07 -0.02 -0.12 0.05 -0.03 -0.00 0.05 -0.02 7 7 -0.04 0.18 -0.10 0.01 0.00 0.00 -0.00 -0.01 -0.01 8 7 -0.05 0.01 0.06 0.00 -0.01 0.01 0.01 0.00 0.01 9 7 -0.01 0.03 0.00 -0.12 -0.04 -0.12 -0.02 -0.02 0.01 10 6 0.02 -0.03 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.05 -0.01 -0.02 -0.00 0.04 0.02 0.00 -0.01 12 6 0.09 0.10 -0.11 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 -0.00 -0.05 0.16 0.01 -0.00 -0.00 0.01 -0.02 0.02 14 6 -0.00 0.04 -0.09 0.19 0.03 0.03 0.04 -0.02 0.01 15 6 0.02 -0.09 -0.02 -0.06 0.04 0.06 0.00 0.05 -0.02 16 6 -0.04 -0.07 0.13 0.01 -0.00 0.00 0.01 -0.03 0.02 17 6 0.07 -0.01 0.15 0.01 0.00 -0.00 0.02 0.01 0.02 18 6 -0.01 0.02 -0.00 -0.06 0.00 -0.13 -0.00 -0.00 -0.01 19 6 -0.03 -0.07 0.02 0.01 -0.00 0.00 0.02 -0.05 0.00 20 6 0.10 0.03 0.07 0.01 0.01 0.00 0.02 0.04 0.02 21 6 0.02 -0.05 -0.07 0.01 -0.01 0.00 -0.00 -0.02 -0.01 22 6 -0.02 0.07 0.01 0.05 -0.02 -0.11 -0.00 -0.03 -0.02 23 6 0.05 -0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 24 6 -0.01 0.03 0.00 -0.08 -0.03 -0.14 -0.00 -0.02 -0.01 25 6 -0.08 0.15 0.04 -0.00 -0.00 0.00 0.01 0.00 0.00 26 6 -0.01 0.01 0.00 -0.15 -0.06 -0.03 -0.01 -0.02 0.00 27 6 -0.00 0.02 -0.00 0.01 -0.01 -0.12 -0.01 -0.02 -0.00 28 6 -0.00 -0.02 0.00 -0.10 -0.02 0.13 -0.02 0.00 0.01 29 6 0.01 -0.01 -0.00 0.07 0.02 0.03 -0.02 0.00 0.00 30 6 0.01 -0.03 -0.00 -0.00 0.03 0.15 -0.03 0.01 0.01 31 6 0.00 -0.02 0.00 -0.01 0.00 0.14 -0.03 0.00 0.02 32 1 0.01 -0.08 -0.03 -0.06 -0.04 -0.01 0.04 -0.01 0.00 33 1 0.09 0.13 -0.20 0.01 0.00 -0.02 0.00 0.01 -0.02 34 1 0.15 0.18 -0.04 0.02 0.01 0.01 0.02 -0.00 -0.00 35 1 0.15 -0.01 0.03 0.43 -0.01 0.24 -0.36 0.24 -0.22 36 1 0.03 0.24 -0.21 0.30 0.12 -0.24 -0.05 -0.47 0.33 37 1 -0.20 -0.05 -0.13 0.02 -0.02 0.11 0.58 0.16 -0.05 38 1 -0.04 -0.11 -0.12 0.02 -0.03 -0.01 -0.01 0.00 0.01 39 1 0.12 -0.01 0.20 0.01 0.01 0.00 0.03 0.03 0.04 40 1 -0.08 -0.08 -0.03 0.01 -0.01 -0.00 0.01 -0.06 -0.01 41 1 0.16 0.08 0.05 0.01 0.01 0.00 0.02 0.08 0.03 42 1 0.07 -0.17 -0.10 0.01 -0.01 0.00 -0.00 -0.02 -0.01 43 1 -0.03 0.15 0.02 0.12 -0.04 -0.17 0.00 -0.07 -0.02 44 1 -0.13 0.24 0.13 -0.01 -0.00 0.01 0.02 0.01 0.01 45 1 -0.02 0.01 0.00 -0.26 -0.11 -0.05 -0.02 -0.02 0.00 46 1 0.00 0.03 -0.00 0.06 0.00 -0.21 -0.02 -0.03 -0.00 47 1 -0.01 -0.04 0.00 -0.16 -0.03 0.22 -0.02 0.01 0.01 48 1 0.02 -0.02 -0.01 0.20 0.05 0.04 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 240.7162 246.7031 278.4103 Red. masses -- 6.1443 3.0091 6.8826 Frc consts -- 0.2098 0.1079 0.3143 IR Inten -- 0.2827 0.3520 0.7497 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.09 -0.05 0.09 0.12 0.03 -0.08 2 9 0.04 -0.26 -0.02 0.01 0.00 -0.06 -0.07 -0.01 0.02 3 9 0.06 -0.19 -0.06 -0.06 -0.01 0.03 -0.02 -0.02 0.00 4 8 -0.01 -0.04 -0.02 0.02 0.02 0.03 -0.06 0.19 -0.06 5 7 -0.01 -0.01 -0.03 0.04 0.04 -0.02 0.01 0.03 0.04 6 7 0.00 0.03 -0.01 -0.01 -0.13 0.03 0.13 -0.17 -0.10 7 7 -0.01 0.02 -0.01 0.00 0.06 -0.02 0.00 0.01 0.02 8 7 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.03 9 7 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.16 0.05 0.11 10 6 -0.00 -0.02 -0.00 -0.00 0.00 0.02 0.04 0.04 -0.05 11 6 0.01 -0.01 -0.01 -0.01 -0.04 0.03 0.09 0.02 -0.03 12 6 -0.00 -0.00 -0.02 0.02 0.02 -0.01 -0.01 0.00 0.02 13 6 -0.01 0.04 0.04 -0.01 0.01 -0.04 0.02 -0.02 0.00 14 6 0.04 -0.02 0.01 -0.04 0.08 -0.08 0.11 -0.15 0.10 15 6 0.00 0.03 -0.01 0.01 -0.12 0.06 0.11 -0.04 -0.07 16 6 -0.03 0.15 0.06 -0.01 0.01 -0.05 -0.00 -0.00 0.00 17 6 0.02 0.01 0.03 -0.04 -0.00 -0.04 -0.01 0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.07 -0.07 -0.06 19 6 -0.07 0.44 0.09 -0.02 0.01 -0.02 -0.01 0.02 -0.01 20 6 0.03 -0.03 0.01 -0.05 -0.01 -0.02 -0.01 0.02 0.01 21 6 -0.01 -0.02 -0.02 0.03 0.00 -0.01 -0.00 0.05 0.02 22 6 -0.00 -0.02 -0.01 0.04 0.10 0.02 0.10 -0.01 -0.05 23 6 -0.00 0.15 0.03 -0.05 -0.01 -0.01 -0.02 0.01 -0.00 24 6 0.00 -0.01 -0.00 -0.02 0.04 -0.02 -0.01 0.09 0.03 25 6 -0.00 0.02 0.01 -0.03 0.03 -0.00 -0.01 -0.01 -0.03 26 6 -0.00 -0.01 0.00 -0.04 0.02 -0.00 -0.06 0.11 0.10 27 6 -0.01 -0.01 -0.00 0.00 0.03 -0.02 -0.09 0.12 0.06 28 6 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.06 -0.04 0.05 29 6 -0.01 0.00 0.00 0.03 -0.00 -0.00 -0.08 -0.03 0.01 30 6 -0.01 0.01 0.01 0.02 -0.03 0.02 -0.10 -0.19 0.00 31 6 -0.01 0.01 0.01 0.02 -0.03 0.02 -0.12 -0.18 0.02 32 1 0.02 -0.02 -0.00 -0.04 -0.07 -0.01 0.09 0.10 0.01 33 1 -0.01 0.00 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.07 34 1 -0.02 -0.00 -0.02 0.02 0.06 0.00 -0.05 -0.04 -0.02 35 1 -0.16 0.11 -0.11 -0.41 0.39 -0.24 0.21 -0.31 0.10 36 1 -0.00 -0.25 0.16 -0.14 -0.21 0.22 0.14 -0.16 0.03 37 1 0.31 0.07 -0.02 0.39 0.18 -0.29 0.02 -0.12 0.29 38 1 -0.00 -0.04 -0.04 -0.01 0.02 0.02 -0.13 0.19 0.05 39 1 0.04 -0.11 0.02 -0.06 -0.00 -0.06 -0.02 0.01 0.01 40 1 -0.09 0.50 0.09 -0.00 0.01 -0.00 -0.00 0.03 0.00 41 1 0.07 -0.26 -0.04 -0.06 -0.02 -0.02 -0.01 0.04 0.00 42 1 -0.01 -0.03 -0.02 0.05 -0.02 -0.00 -0.01 0.09 0.03 43 1 -0.00 -0.04 -0.01 0.05 0.23 0.01 0.09 0.08 -0.05 44 1 -0.00 0.04 0.03 -0.07 0.03 0.00 -0.02 -0.05 -0.06 45 1 -0.00 -0.01 -0.00 -0.06 0.01 -0.01 -0.11 0.18 0.13 46 1 -0.01 -0.02 0.00 0.02 0.05 -0.04 -0.13 0.17 0.12 47 1 -0.00 0.01 0.00 -0.03 -0.04 0.04 -0.03 -0.03 0.02 48 1 -0.01 0.00 0.00 0.06 -0.01 -0.00 -0.04 -0.03 0.01 22 23 24 A A A Frequencies -- 285.4226 291.7441 297.3325 Red. masses -- 6.4151 4.4530 8.4864 Frc consts -- 0.3079 0.2233 0.4420 IR Inten -- 0.7023 0.7470 2.8227 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.07 -0.02 -0.09 -0.10 -0.00 -0.01 -0.02 -0.16 2 9 -0.03 0.00 0.01 -0.01 -0.00 0.02 -0.11 -0.01 -0.05 3 9 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.12 -0.03 0.10 4 8 -0.08 0.12 -0.08 -0.06 0.14 -0.02 0.33 -0.20 0.27 5 7 -0.03 -0.04 -0.00 0.03 0.08 0.05 0.09 0.13 -0.02 6 7 0.07 0.11 0.02 -0.03 -0.10 0.00 0.08 0.06 -0.08 7 7 -0.01 -0.05 0.00 0.01 0.06 0.03 0.01 0.16 -0.03 8 7 0.02 0.01 -0.01 -0.04 0.02 -0.03 -0.07 -0.02 0.02 9 7 -0.07 -0.16 0.02 0.09 -0.00 -0.06 -0.05 -0.06 0.04 10 6 0.03 0.02 -0.05 0.00 0.02 -0.02 0.03 -0.04 0.11 11 6 0.07 0.02 -0.03 -0.01 -0.04 -0.02 0.04 -0.02 0.02 12 6 -0.00 -0.03 -0.01 -0.01 0.02 0.02 0.01 0.07 0.05 13 6 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 0.02 -0.03 14 6 -0.11 -0.01 -0.02 0.19 -0.19 0.10 0.13 -0.05 0.04 15 6 0.09 -0.01 -0.03 -0.03 -0.09 0.01 0.07 0.04 -0.10 16 6 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.06 17 6 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 -0.02 18 6 0.04 0.15 0.04 -0.05 0.02 0.02 0.02 0.06 -0.00 19 6 0.00 0.02 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 20 6 -0.00 0.02 0.00 0.01 0.01 0.01 -0.06 -0.03 -0.02 21 6 -0.02 -0.01 -0.00 0.00 0.08 0.02 0.06 0.03 0.00 22 6 0.03 0.27 0.06 -0.12 0.13 0.04 -0.03 0.09 -0.01 23 6 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.08 -0.02 -0.02 24 6 0.05 -0.09 0.00 -0.02 -0.02 -0.02 0.04 -0.03 0.04 25 6 0.02 -0.02 -0.00 -0.04 0.01 -0.03 -0.09 0.07 0.00 26 6 0.04 -0.19 -0.01 0.01 -0.04 -0.06 0.04 -0.06 0.03 27 6 -0.02 -0.19 -0.02 0.05 -0.03 -0.04 -0.02 -0.07 0.03 28 6 -0.02 0.00 0.03 0.02 0.01 -0.03 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.06 0.01 -0.01 -0.06 -0.02 0.01 30 6 -0.12 0.16 0.09 0.06 0.07 -0.01 -0.07 0.04 0.02 31 6 -0.14 0.14 0.08 0.08 0.07 -0.01 -0.09 0.04 0.01 32 1 0.07 0.08 0.00 -0.06 -0.00 -0.05 0.13 -0.10 0.06 33 1 -0.01 0.01 0.02 -0.00 -0.01 0.05 0.02 -0.02 0.09 34 1 -0.01 -0.07 -0.04 -0.04 0.01 0.01 -0.08 0.17 0.07 35 1 -0.07 -0.14 -0.06 0.20 -0.20 0.10 0.17 -0.05 0.07 36 1 -0.15 0.18 0.01 0.25 -0.43 0.03 0.17 -0.13 -0.03 37 1 -0.29 -0.08 -0.04 0.33 -0.07 0.30 0.17 -0.01 0.12 38 1 -0.10 0.13 0.02 -0.10 0.15 0.08 0.32 -0.24 -0.01 39 1 -0.00 0.01 0.01 0.01 0.01 0.01 -0.06 -0.01 -0.06 40 1 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 41 1 0.00 0.03 0.00 0.01 0.02 0.01 -0.04 -0.03 -0.03 42 1 -0.03 0.01 -0.01 0.01 0.11 0.04 0.12 -0.02 0.01 43 1 0.02 0.36 0.07 -0.16 0.24 0.07 -0.08 0.10 0.02 44 1 0.05 -0.02 -0.01 -0.07 -0.04 -0.07 -0.18 0.07 0.01 45 1 0.05 -0.31 -0.06 0.03 -0.07 -0.07 0.05 -0.09 0.01 46 1 -0.04 -0.30 -0.00 0.07 -0.04 -0.08 -0.04 -0.12 0.07 47 1 0.01 0.03 -0.03 0.00 -0.01 -0.00 0.03 0.02 -0.04 48 1 -0.08 -0.05 0.00 0.04 0.01 -0.02 -0.08 -0.03 0.00 25 26 27 A A A Frequencies -- 316.7710 338.2056 369.5248 Red. masses -- 8.3302 8.1823 5.5206 Frc consts -- 0.4925 0.5514 0.4441 IR Inten -- 0.2035 6.6769 2.0077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.02 0.05 -0.00 0.01 -0.03 -0.00 -0.04 -0.02 2 9 -0.27 -0.06 0.06 0.31 0.09 -0.08 0.04 -0.05 -0.01 3 9 -0.03 -0.04 0.17 -0.02 0.01 -0.23 -0.08 0.10 -0.11 4 8 0.16 0.34 0.12 -0.08 0.20 0.28 0.10 -0.00 -0.02 5 7 0.01 -0.14 -0.22 0.06 -0.04 -0.16 -0.11 -0.12 -0.04 6 7 -0.05 0.04 0.04 0.00 0.03 -0.02 0.02 -0.07 -0.02 7 7 -0.03 -0.04 -0.17 -0.00 0.05 -0.13 -0.04 -0.14 -0.01 8 7 0.10 -0.07 0.09 0.05 -0.06 0.06 0.06 0.03 0.01 9 7 0.03 0.02 -0.03 -0.01 -0.01 0.01 -0.00 0.00 0.00 10 6 0.10 0.05 -0.04 -0.10 -0.06 0.12 0.06 0.09 -0.00 11 6 0.01 0.03 -0.02 -0.01 -0.05 0.04 -0.01 0.08 0.01 12 6 -0.00 -0.07 -0.04 -0.02 -0.04 0.02 0.13 0.06 -0.02 13 6 0.07 0.01 -0.00 -0.07 -0.09 0.00 -0.03 0.25 0.07 14 6 -0.05 -0.02 0.02 0.01 -0.04 0.03 0.07 0.04 0.08 15 6 -0.03 0.01 0.04 0.01 0.01 -0.02 0.00 0.01 -0.00 16 6 0.02 0.01 -0.02 -0.05 -0.04 0.01 -0.03 0.09 0.03 17 6 0.02 0.01 0.00 -0.05 -0.04 0.01 -0.07 0.15 0.07 18 6 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 19 6 0.04 0.04 -0.05 -0.11 -0.01 0.10 -0.05 -0.05 0.03 20 6 0.01 -0.01 -0.03 -0.06 0.03 0.08 -0.02 -0.22 0.04 21 6 0.09 -0.19 -0.10 0.10 -0.11 -0.07 -0.08 -0.07 -0.03 22 6 -0.01 -0.07 0.00 0.00 -0.01 -0.01 -0.02 0.07 0.01 23 6 0.01 0.01 -0.02 -0.08 0.00 0.06 -0.07 -0.13 0.01 24 6 -0.03 0.00 -0.03 0.02 -0.01 0.02 0.00 -0.00 -0.00 25 6 0.02 0.03 0.03 -0.02 0.05 0.01 0.08 -0.02 0.03 26 6 -0.03 0.01 -0.03 0.02 -0.01 0.02 -0.00 0.00 0.00 27 6 0.01 0.01 -0.04 -0.00 -0.01 0.02 -0.00 0.01 0.00 28 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 29 6 0.04 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 30 6 0.03 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.05 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.00 32 1 -0.06 0.12 -0.03 0.05 -0.10 0.06 -0.03 0.12 0.02 33 1 -0.02 -0.09 0.15 0.00 -0.13 -0.06 0.10 0.26 -0.17 34 1 -0.20 -0.03 -0.09 -0.03 0.20 0.12 0.32 0.01 0.04 35 1 -0.02 -0.10 0.00 0.11 -0.10 0.10 0.06 0.05 0.07 36 1 -0.06 0.04 0.03 0.04 0.05 -0.06 0.09 -0.09 0.05 37 1 -0.13 -0.04 0.05 -0.11 -0.08 0.06 0.16 0.09 0.15 38 1 -0.05 0.31 0.17 -0.29 0.16 0.27 0.15 0.00 -0.05 39 1 0.02 0.05 0.01 -0.06 -0.02 0.00 -0.12 0.22 0.05 40 1 0.05 0.06 -0.04 -0.09 0.01 0.12 0.00 -0.07 0.07 41 1 0.05 -0.01 -0.04 -0.11 0.06 0.11 0.00 -0.36 0.01 42 1 0.13 -0.32 -0.14 0.17 -0.22 -0.09 -0.14 -0.08 -0.06 43 1 0.01 -0.13 -0.01 0.00 -0.03 -0.01 -0.04 0.14 0.02 44 1 0.00 0.14 0.14 -0.07 0.12 0.09 0.17 0.03 0.07 45 1 -0.04 0.01 -0.03 0.03 -0.00 0.02 -0.00 -0.00 -0.00 46 1 0.03 0.03 -0.07 -0.01 -0.02 0.04 -0.00 0.01 0.00 47 1 -0.03 -0.01 0.03 0.02 0.01 -0.02 -0.00 0.01 0.00 48 1 0.05 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 397.1580 408.2545 409.7662 Red. masses -- 6.4568 3.1004 4.6390 Frc consts -- 0.6001 0.3045 0.4589 IR Inten -- 0.4812 0.3384 3.5073 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.05 0.07 -0.02 -0.01 -0.01 -0.06 -0.05 -0.05 2 9 -0.01 0.00 0.05 -0.00 0.00 0.00 -0.01 0.00 -0.01 3 9 -0.08 0.00 -0.21 -0.01 -0.02 -0.02 -0.03 -0.07 -0.04 4 8 0.24 0.06 -0.04 0.02 0.00 -0.01 0.05 0.01 -0.02 5 7 -0.01 0.05 0.07 -0.00 -0.01 0.01 -0.03 -0.04 0.01 6 7 0.02 0.08 0.08 0.01 -0.02 -0.00 0.05 -0.09 -0.02 7 7 0.00 0.03 0.07 0.00 -0.01 0.01 0.00 -0.06 0.02 8 7 -0.05 0.04 -0.04 0.01 -0.00 -0.00 0.03 -0.00 0.00 9 7 -0.01 -0.01 -0.03 0.00 0.01 -0.00 -0.00 0.01 -0.01 10 6 0.14 0.01 -0.10 0.01 0.01 -0.01 0.04 0.05 0.00 11 6 0.09 -0.05 -0.14 0.01 0.04 0.02 0.03 0.15 0.11 12 6 0.04 0.01 -0.03 0.01 0.01 -0.01 0.07 0.05 -0.03 13 6 0.07 -0.07 -0.00 0.01 -0.04 -0.01 0.05 -0.15 -0.02 14 6 -0.06 -0.15 -0.13 -0.00 0.05 0.03 0.00 0.20 0.14 15 6 0.03 -0.04 0.00 0.01 0.02 0.00 0.03 0.05 0.01 16 6 0.02 -0.03 0.02 0.01 -0.02 -0.00 0.02 -0.07 -0.02 17 6 -0.05 -0.09 0.05 0.00 -0.05 -0.00 0.02 -0.19 -0.02 18 6 0.02 0.03 0.06 0.00 -0.02 0.00 0.01 -0.03 0.01 19 6 -0.04 -0.01 0.09 -0.00 0.00 0.00 -0.01 0.01 0.00 20 6 -0.09 0.02 0.15 -0.01 0.04 0.02 -0.04 0.15 0.05 21 6 -0.03 0.09 0.04 -0.00 -0.00 0.00 -0.02 -0.02 0.01 22 6 0.04 -0.13 0.04 -0.01 0.01 0.01 -0.06 0.07 0.03 23 6 -0.13 -0.00 0.09 -0.02 0.03 0.01 -0.06 0.10 0.03 24 6 -0.04 0.05 -0.05 -0.01 0.01 -0.01 -0.02 -0.00 -0.04 25 6 -0.02 -0.00 -0.02 0.01 -0.01 0.00 0.04 -0.03 0.01 26 6 -0.06 0.00 -0.05 0.02 -0.18 -0.08 -0.05 0.08 0.00 27 6 -0.01 0.00 -0.08 -0.03 0.20 0.06 0.01 -0.06 -0.07 28 6 -0.03 -0.04 -0.01 -0.04 0.19 0.07 -0.01 -0.07 -0.03 29 6 0.03 0.00 -0.03 0.03 -0.18 -0.08 0.00 0.09 0.01 30 6 0.00 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 0.00 31 6 0.02 0.03 0.06 0.01 -0.01 -0.00 0.02 -0.01 0.02 32 1 0.03 -0.01 -0.17 0.01 0.06 0.03 0.03 0.21 0.15 33 1 0.02 0.07 0.02 0.01 0.02 -0.03 0.06 0.13 -0.18 34 1 0.05 -0.08 -0.06 0.04 -0.00 -0.00 0.23 0.02 0.01 35 1 -0.12 -0.28 -0.26 -0.00 0.06 0.04 0.01 0.23 0.17 36 1 -0.14 -0.09 0.01 -0.00 0.06 0.03 0.01 0.23 0.12 37 1 -0.13 -0.16 -0.10 -0.00 0.05 0.02 0.00 0.19 0.10 38 1 0.21 0.05 -0.03 0.01 -0.00 -0.02 0.00 -0.01 -0.07 39 1 -0.12 -0.09 -0.02 0.00 -0.08 -0.02 0.02 -0.29 -0.06 40 1 0.06 -0.01 0.18 0.01 -0.01 0.01 0.02 -0.03 0.02 41 1 -0.12 0.06 0.16 -0.02 0.06 0.02 -0.04 0.24 0.06 42 1 -0.05 0.15 0.06 -0.01 -0.00 0.00 -0.04 -0.02 0.00 43 1 0.05 -0.24 0.04 -0.03 0.07 0.02 -0.11 0.12 0.07 44 1 -0.02 -0.05 -0.07 0.02 -0.01 0.00 0.07 -0.03 0.01 45 1 -0.10 -0.01 -0.05 0.05 -0.42 -0.17 -0.09 0.17 0.04 46 1 0.02 -0.02 -0.12 -0.06 0.40 0.13 0.03 -0.12 -0.11 47 1 -0.05 -0.09 0.02 -0.07 0.39 0.15 -0.01 -0.16 -0.04 48 1 0.08 -0.00 -0.03 0.08 -0.41 -0.16 0.01 0.19 0.05 31 32 33 A A A Frequencies -- 425.8729 442.8473 468.0239 Red. masses -- 2.4221 5.8042 5.4960 Frc consts -- 0.2588 0.6707 0.7093 IR Inten -- 2.2402 0.1340 0.4103 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.00 -0.08 0.01 -0.03 0.03 0.04 -0.00 2 9 -0.00 -0.01 -0.04 0.04 0.02 -0.03 -0.01 -0.01 0.01 3 9 -0.04 -0.03 0.07 -0.00 0.02 0.05 0.01 -0.00 -0.02 4 8 -0.06 0.04 0.08 -0.10 -0.06 0.00 0.03 0.02 -0.03 5 7 -0.05 -0.02 0.02 0.02 0.00 -0.03 -0.00 -0.00 -0.00 6 7 -0.00 0.04 0.01 0.21 -0.08 0.08 -0.07 -0.10 -0.08 7 7 -0.02 -0.03 0.03 0.00 0.01 -0.03 -0.00 -0.01 -0.00 8 7 0.00 0.04 -0.02 0.00 -0.02 0.02 0.01 -0.00 0.00 9 7 -0.00 -0.01 -0.00 -0.04 -0.05 -0.05 0.05 -0.11 -0.03 10 6 0.00 -0.03 0.07 -0.02 -0.01 0.05 0.00 0.03 -0.02 11 6 0.02 -0.07 -0.01 0.11 0.04 0.01 -0.07 0.00 0.04 12 6 0.18 0.09 -0.02 -0.06 -0.02 0.05 -0.01 -0.00 -0.01 13 6 0.00 -0.02 0.03 -0.02 0.02 0.02 0.00 0.02 -0.01 14 6 -0.00 -0.06 -0.04 -0.01 0.02 0.03 0.02 0.05 0.04 15 6 0.01 -0.03 -0.01 0.13 0.01 -0.03 -0.05 -0.06 -0.00 16 6 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.03 0.00 17 6 0.03 -0.03 0.01 -0.00 0.10 0.02 0.00 -0.06 -0.02 18 6 0.00 0.02 0.01 0.11 0.00 0.16 -0.07 0.05 -0.07 19 6 -0.01 0.01 -0.06 -0.01 0.02 -0.03 0.01 -0.03 0.02 20 6 0.02 0.03 -0.05 0.03 -0.06 -0.05 -0.02 0.03 0.02 21 6 -0.05 0.02 -0.00 0.02 -0.02 -0.01 -0.00 -0.01 0.00 22 6 0.01 -0.05 -0.00 0.02 -0.11 0.16 0.02 -0.10 -0.11 23 6 -0.01 0.03 -0.06 0.02 -0.05 -0.04 -0.01 0.03 0.03 24 6 -0.00 0.02 0.00 -0.06 0.18 -0.08 -0.03 0.26 0.16 25 6 0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 26 6 -0.00 -0.01 -0.01 -0.10 0.02 -0.10 0.04 0.03 0.07 27 6 -0.00 0.00 -0.00 -0.02 0.05 -0.17 0.00 0.01 0.10 28 6 -0.00 -0.01 -0.00 -0.06 -0.09 -0.03 0.06 -0.17 -0.06 29 6 0.00 -0.02 -0.01 0.06 -0.04 -0.11 0.01 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.02 0.04 0.04 -0.01 0.07 0.02 31 6 -0.00 0.02 0.01 0.01 0.09 0.17 -0.07 0.31 0.04 32 1 0.03 -0.10 -0.01 0.18 0.00 0.06 -0.11 0.04 0.03 33 1 0.18 0.27 -0.48 -0.06 -0.08 0.19 -0.01 -0.01 0.02 34 1 0.60 0.19 0.18 -0.20 0.01 0.01 -0.04 -0.03 -0.04 35 1 0.00 -0.07 -0.04 -0.03 -0.04 -0.03 0.05 0.13 0.11 36 1 -0.01 -0.04 -0.03 -0.05 0.08 0.10 0.06 -0.01 -0.04 37 1 -0.03 -0.08 -0.05 -0.06 0.00 0.03 0.09 0.06 0.02 38 1 -0.16 0.02 0.08 -0.07 -0.06 -0.02 0.03 0.02 -0.02 39 1 0.05 -0.05 0.02 -0.00 0.18 0.05 0.00 -0.13 -0.04 40 1 -0.04 -0.00 -0.10 -0.05 0.08 -0.04 0.04 -0.10 0.02 41 1 0.08 0.05 -0.06 0.06 -0.08 -0.06 -0.04 0.02 0.03 42 1 -0.09 0.06 0.00 0.04 -0.05 -0.02 -0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.00 -0.10 -0.14 0.26 0.08 -0.08 -0.16 44 1 0.07 -0.00 -0.02 -0.03 0.03 0.02 0.01 -0.00 0.00 45 1 -0.00 -0.03 -0.01 -0.20 -0.09 -0.15 0.11 -0.13 0.00 46 1 0.00 -0.01 -0.01 0.02 -0.01 -0.25 0.02 -0.15 0.06 47 1 -0.00 -0.02 -0.01 -0.07 -0.23 -0.02 0.11 -0.40 -0.18 48 1 0.01 -0.04 -0.02 0.19 -0.14 -0.15 -0.01 -0.44 -0.11 34 35 36 A A A Frequencies -- 483.7575 520.8128 531.5212 Red. masses -- 3.2247 5.2568 6.9802 Frc consts -- 0.4446 0.8401 1.1619 IR Inten -- 4.8611 7.6729 14.7837 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.03 -0.03 0.02 2 9 0.02 -0.04 -0.01 -0.14 -0.03 -0.04 0.16 -0.03 0.28 3 9 0.00 -0.02 0.01 0.24 0.04 -0.01 -0.03 -0.01 0.02 4 8 -0.02 -0.02 0.00 0.03 0.01 0.12 0.14 0.02 0.09 5 7 0.00 -0.01 -0.02 -0.00 0.00 0.03 -0.00 0.00 0.02 6 7 0.02 0.00 0.03 0.05 -0.04 0.04 0.02 -0.06 0.02 7 7 -0.01 -0.01 -0.03 0.01 -0.00 0.03 0.02 -0.00 0.04 8 7 0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 9 7 -0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.01 -0.02 -0.01 10 6 -0.01 0.03 0.02 -0.15 -0.03 -0.05 -0.12 0.00 -0.11 11 6 -0.01 0.01 -0.05 -0.06 0.02 -0.03 -0.05 0.09 -0.09 12 6 -0.02 0.00 0.05 0.02 -0.02 -0.14 -0.04 -0.05 -0.15 13 6 -0.04 0.20 0.04 -0.10 0.03 -0.13 -0.15 -0.03 0.02 14 6 0.01 -0.05 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 15 6 0.00 0.01 -0.01 -0.02 0.08 -0.00 -0.05 0.13 -0.00 16 6 -0.05 0.22 0.04 -0.04 0.03 -0.03 -0.01 -0.04 0.22 17 6 0.03 -0.18 -0.03 -0.04 0.02 -0.17 -0.12 -0.02 -0.01 18 6 0.02 -0.00 0.02 0.04 -0.03 0.04 0.03 -0.05 0.01 19 6 0.02 -0.15 -0.03 -0.03 -0.05 0.17 0.03 0.03 -0.11 20 6 -0.01 0.10 0.01 -0.05 -0.02 0.05 -0.07 0.04 -0.26 21 6 0.00 -0.03 -0.02 -0.01 0.02 0.02 0.00 0.02 0.03 22 6 0.01 0.00 0.03 0.02 0.02 0.06 0.01 0.04 0.03 23 6 -0.01 0.12 0.01 0.12 -0.01 0.18 0.03 0.04 -0.18 24 6 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.00 0.02 -0.00 25 6 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.02 -0.00 27 6 -0.00 0.00 -0.02 0.00 0.02 -0.03 -0.00 0.02 -0.01 28 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 29 6 0.00 0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 -0.02 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 31 6 0.00 -0.02 0.01 -0.00 -0.00 0.05 -0.00 0.03 0.04 32 1 0.00 -0.02 -0.06 -0.03 -0.02 -0.02 -0.04 0.07 -0.09 33 1 -0.03 -0.02 0.16 0.05 -0.02 -0.53 -0.02 -0.09 -0.36 34 1 -0.13 -0.00 0.01 0.35 0.04 0.02 0.14 -0.05 -0.08 35 1 0.01 -0.10 -0.06 0.02 -0.02 0.00 0.01 -0.11 -0.06 36 1 0.01 -0.09 -0.02 0.01 -0.04 -0.05 -0.00 -0.08 -0.03 37 1 0.01 -0.03 0.04 -0.00 0.00 0.03 -0.02 0.02 0.11 38 1 -0.11 -0.05 -0.11 -0.06 -0.01 0.04 0.17 0.02 0.04 39 1 0.11 -0.57 -0.09 -0.06 0.00 -0.20 0.02 -0.01 0.13 40 1 0.07 -0.57 -0.12 0.02 -0.08 0.19 -0.22 0.03 -0.33 41 1 0.01 0.00 -0.01 -0.34 -0.09 0.14 0.02 0.07 -0.29 42 1 -0.00 -0.05 -0.03 -0.01 0.06 0.03 0.01 0.05 0.04 43 1 -0.00 0.00 0.04 -0.03 0.06 0.10 -0.01 0.13 0.05 44 1 0.01 0.03 0.03 0.02 -0.03 -0.03 0.01 -0.04 -0.03 45 1 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.01 0.02 -0.00 46 1 -0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.01 0.02 -0.01 47 1 -0.01 0.02 0.01 0.01 -0.01 -0.02 0.01 -0.04 -0.02 48 1 0.02 0.03 -0.00 0.04 0.00 -0.03 0.02 -0.02 -0.02 37 38 39 A A A Frequencies -- 541.1164 566.8398 568.6266 Red. masses -- 8.8334 5.0059 6.2479 Frc consts -- 1.5239 0.9477 1.1903 IR Inten -- 8.2399 6.8897 2.0929 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.01 -0.04 0.06 -0.01 0.03 -0.04 2 9 -0.00 -0.00 -0.00 -0.00 0.02 -0.06 0.00 -0.02 0.05 3 9 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.02 4 8 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.00 0.04 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.04 0.00 0.02 -0.02 0.01 -0.03 -0.03 0.02 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 8 7 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 9 7 0.27 0.11 -0.15 -0.01 -0.08 -0.09 -0.10 0.06 -0.07 10 6 -0.01 -0.00 -0.00 0.00 0.03 0.02 0.01 -0.03 -0.02 11 6 0.01 0.01 -0.01 0.03 0.07 -0.09 -0.05 -0.09 0.11 12 6 -0.00 -0.00 -0.00 0.01 0.03 0.05 -0.00 -0.03 -0.04 13 6 -0.01 0.00 -0.00 0.01 -0.02 0.02 0.01 0.02 -0.02 14 6 -0.00 -0.01 -0.01 -0.01 -0.04 -0.05 0.01 0.04 0.05 15 6 0.01 0.02 -0.02 -0.03 0.13 -0.00 0.01 -0.13 0.00 16 6 -0.01 0.00 0.00 -0.02 -0.05 -0.04 0.04 0.05 0.03 17 6 -0.00 0.00 -0.00 0.04 -0.00 0.04 -0.03 -0.00 -0.02 18 6 -0.08 -0.05 0.11 0.01 -0.09 -0.05 -0.01 0.07 0.00 19 6 -0.00 -0.00 0.00 -0.04 0.01 0.01 0.05 -0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.04 0.00 0.04 -0.03 -0.00 -0.02 21 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 22 6 0.06 -0.00 0.12 -0.03 0.08 -0.03 0.00 -0.04 -0.02 23 6 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 24 6 -0.24 -0.08 0.11 0.04 -0.14 0.00 0.07 0.03 0.11 25 6 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 26 6 -0.26 -0.05 0.01 0.00 0.07 0.07 0.08 -0.06 0.06 27 6 -0.16 -0.09 0.15 0.01 0.08 0.07 0.08 -0.05 0.05 28 6 -0.26 -0.02 -0.04 -0.05 -0.03 -0.09 -0.09 0.07 -0.14 29 6 -0.12 -0.07 0.15 -0.03 -0.03 -0.10 -0.06 0.08 -0.18 30 6 0.08 0.04 -0.05 -0.00 -0.18 -0.13 -0.09 0.12 -0.09 31 6 0.30 0.05 -0.06 0.07 0.21 0.29 0.21 -0.23 0.36 32 1 0.03 0.00 0.00 0.04 0.03 -0.10 -0.07 -0.05 0.11 33 1 -0.00 -0.00 -0.01 0.00 0.04 0.08 -0.00 -0.03 -0.04 34 1 0.00 0.00 0.00 -0.02 0.03 0.04 0.01 -0.04 -0.04 35 1 -0.01 -0.03 -0.03 -0.02 -0.19 -0.14 0.03 0.22 0.16 36 1 -0.01 0.00 0.01 -0.03 -0.07 0.02 0.05 0.06 -0.05 37 1 -0.01 -0.01 -0.00 -0.05 -0.02 0.08 0.06 0.01 -0.11 38 1 -0.01 -0.00 -0.01 -0.04 -0.05 -0.08 0.06 0.06 0.10 39 1 -0.00 -0.00 -0.00 0.04 0.02 0.04 -0.03 -0.01 -0.03 40 1 -0.01 -0.01 -0.00 -0.04 0.06 0.02 0.07 -0.05 -0.01 41 1 -0.01 -0.00 -0.00 0.07 0.01 0.03 -0.04 -0.00 -0.02 42 1 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.03 0.01 43 1 0.04 0.02 0.13 0.00 0.15 -0.05 0.02 -0.14 -0.04 44 1 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 45 1 -0.15 -0.05 0.01 0.04 0.39 0.20 0.26 -0.15 0.03 46 1 -0.12 -0.07 0.08 -0.08 0.34 0.24 0.01 -0.23 0.14 47 1 -0.36 -0.11 0.13 -0.06 0.26 -0.05 0.02 0.03 -0.33 48 1 -0.35 -0.10 0.13 -0.15 0.21 -0.01 -0.18 -0.04 -0.23 40 41 42 A A A Frequencies -- 578.0037 603.2962 615.4142 Red. masses -- 3.9967 3.7401 5.5555 Frc consts -- 0.7867 0.8020 1.2397 IR Inten -- 6.4799 8.1082 1.3351 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.09 -0.01 -0.01 0.04 -0.06 -0.04 0.11 2 9 -0.01 -0.03 0.07 -0.05 -0.02 0.12 -0.00 -0.06 -0.00 3 9 -0.02 0.01 -0.03 0.01 0.01 -0.08 -0.02 0.05 -0.00 4 8 -0.01 0.05 -0.02 -0.08 -0.05 0.04 -0.01 0.02 0.04 5 7 -0.00 -0.00 0.00 0.02 0.02 0.01 -0.02 -0.02 -0.01 6 7 -0.00 0.06 0.06 0.01 0.01 -0.03 0.05 0.03 -0.15 7 7 0.00 0.02 0.02 -0.02 -0.03 -0.04 0.02 0.05 0.04 8 7 -0.02 0.01 -0.01 0.02 0.00 0.01 -0.03 -0.00 -0.03 9 7 0.01 -0.07 -0.00 0.01 0.00 -0.00 0.05 0.02 -0.02 10 6 0.02 -0.06 -0.02 0.01 0.03 0.08 0.02 -0.12 -0.01 11 6 -0.03 -0.14 0.15 0.04 0.02 -0.03 0.19 -0.03 0.06 12 6 0.00 -0.05 -0.05 0.04 0.08 0.15 -0.02 -0.09 -0.09 13 6 0.02 0.03 -0.03 0.05 0.03 -0.08 0.03 -0.05 -0.02 14 6 0.00 0.04 0.06 0.01 -0.02 -0.02 0.01 0.04 0.04 15 6 0.03 -0.15 0.03 0.02 0.02 -0.02 0.12 0.11 -0.03 16 6 0.06 0.10 0.03 0.18 -0.05 -0.00 -0.01 0.30 0.05 17 6 -0.05 0.00 -0.04 -0.13 0.01 -0.11 -0.01 0.00 -0.00 18 6 0.01 0.03 0.05 -0.00 -0.00 -0.02 -0.01 -0.02 -0.09 19 6 0.08 -0.01 -0.02 0.18 0.04 -0.02 0.04 0.00 -0.01 20 6 -0.05 -0.01 -0.03 -0.14 -0.01 -0.07 -0.02 0.04 0.01 21 6 -0.00 0.03 0.01 -0.01 -0.04 -0.03 0.02 0.05 0.02 22 6 0.01 -0.00 0.05 -0.01 0.00 -0.02 -0.06 0.01 -0.10 23 6 -0.01 -0.02 -0.01 -0.02 0.03 0.03 0.03 -0.24 -0.04 24 6 0.02 -0.12 -0.08 -0.01 0.00 0.01 -0.02 0.00 0.03 25 6 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.02 0.01 -0.01 26 6 -0.00 0.03 -0.02 -0.01 -0.00 0.01 -0.06 -0.01 0.05 27 6 -0.02 0.05 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.03 28 6 0.03 -0.01 0.02 -0.01 -0.00 -0.00 -0.07 -0.02 -0.00 29 6 0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.02 -0.01 0.01 30 6 0.04 -0.17 -0.04 -0.00 0.01 -0.00 -0.00 0.02 -0.01 31 6 -0.07 0.18 0.02 0.01 0.00 -0.01 0.02 0.02 -0.04 32 1 -0.05 -0.09 0.16 0.07 -0.02 -0.02 0.27 -0.04 0.12 33 1 0.00 -0.05 -0.07 0.04 0.09 0.13 -0.01 -0.08 -0.20 34 1 0.02 -0.05 -0.04 0.02 0.15 0.18 0.08 -0.06 -0.04 35 1 0.01 0.28 0.19 -0.01 -0.09 -0.07 -0.07 0.02 -0.05 36 1 0.03 0.13 -0.03 -0.01 -0.03 0.02 -0.09 0.26 0.19 37 1 0.05 -0.01 -0.19 -0.02 -0.01 0.04 -0.12 -0.06 -0.13 38 1 -0.00 0.06 0.13 -0.53 -0.16 -0.32 -0.30 -0.04 -0.03 39 1 -0.06 -0.02 -0.06 -0.21 -0.02 -0.20 -0.04 0.04 -0.02 40 1 0.12 -0.09 -0.00 0.26 0.09 0.08 0.07 -0.04 0.01 41 1 -0.08 -0.00 -0.02 -0.24 -0.09 -0.05 -0.06 0.34 0.07 42 1 0.00 0.06 0.02 -0.04 -0.10 -0.08 0.06 0.14 0.08 43 1 -0.02 -0.21 0.08 0.01 0.03 -0.04 0.01 0.14 -0.17 44 1 -0.02 -0.01 -0.02 0.03 0.05 0.05 -0.01 -0.01 -0.03 45 1 -0.09 0.33 0.10 -0.00 -0.01 0.00 -0.03 -0.06 0.03 46 1 -0.05 0.33 0.06 -0.00 -0.01 0.01 0.00 -0.03 0.02 47 1 -0.03 0.28 0.16 -0.02 -0.02 -0.00 -0.08 -0.07 0.00 48 1 0.02 0.26 0.12 -0.02 -0.01 -0.00 -0.06 -0.05 -0.01 43 44 45 A A A Frequencies -- 631.3314 636.8149 655.0755 Red. masses -- 5.1189 3.6756 1.2835 Frc consts -- 1.2021 0.8782 0.3245 IR Inten -- 1.4749 10.7533 70.8271 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.00 0.11 -0.01 -0.02 0.00 -0.00 -0.01 0.01 2 9 0.02 0.03 0.01 -0.02 0.03 0.01 -0.01 -0.01 0.02 3 9 0.09 -0.02 0.03 -0.05 -0.04 -0.03 0.01 0.00 -0.01 4 8 0.03 -0.00 -0.01 -0.04 0.02 0.01 -0.05 -0.01 -0.02 5 7 -0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.00 0.00 -0.01 6 7 0.06 0.05 -0.12 0.01 0.00 -0.02 0.01 0.01 -0.01 7 7 -0.00 -0.01 -0.00 0.03 0.05 0.04 -0.01 -0.00 -0.01 8 7 0.01 0.00 0.01 -0.03 -0.00 -0.02 0.02 0.01 0.02 9 7 0.04 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 10 6 0.00 0.03 -0.01 -0.00 -0.09 -0.01 -0.00 0.01 0.03 11 6 0.13 0.05 0.01 0.03 -0.09 0.06 0.01 -0.02 0.01 12 6 -0.00 0.01 -0.02 -0.01 -0.08 -0.07 0.02 0.04 0.04 13 6 -0.11 0.03 -0.00 0.05 0.04 0.01 -0.01 0.01 -0.02 14 6 0.03 0.05 0.06 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 15 6 0.17 -0.20 -0.11 -0.01 0.17 0.04 0.01 0.03 -0.01 16 6 -0.09 -0.12 0.02 0.08 -0.04 -0.03 0.01 0.01 0.00 17 6 -0.06 0.05 -0.04 0.02 0.09 0.04 -0.01 -0.04 -0.04 18 6 -0.03 0.15 -0.03 0.03 -0.10 -0.03 0.01 -0.03 -0.01 19 6 -0.09 -0.07 0.03 0.08 -0.06 -0.04 0.01 0.01 0.01 20 6 -0.03 -0.07 -0.09 0.04 -0.12 0.03 -0.03 0.02 -0.01 21 6 -0.00 -0.01 0.00 0.02 0.05 0.03 -0.00 -0.02 -0.01 22 6 -0.03 -0.04 -0.07 -0.01 0.02 -0.01 -0.00 0.01 -0.00 23 6 0.02 0.22 0.04 -0.08 0.27 0.05 0.01 -0.03 0.00 24 6 -0.00 -0.04 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 25 6 0.00 -0.01 -0.00 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 26 6 -0.05 -0.07 0.04 -0.01 0.03 0.01 -0.01 0.00 0.01 27 6 0.03 -0.03 0.02 -0.01 0.02 0.00 0.01 0.01 0.00 28 6 -0.09 0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 29 6 -0.01 0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 30 6 0.00 -0.05 -0.03 -0.00 0.03 0.01 -0.00 0.01 0.00 31 6 0.01 0.04 -0.04 0.01 -0.01 -0.01 -0.00 0.00 -0.01 32 1 0.17 0.05 0.06 0.07 -0.09 0.09 0.03 -0.04 0.02 33 1 -0.00 0.00 0.02 -0.01 -0.06 -0.13 0.01 0.06 0.06 34 1 -0.02 -0.02 -0.04 0.05 -0.06 -0.04 0.02 0.06 0.04 35 1 0.00 -0.01 0.00 -0.04 0.07 0.01 0.00 -0.01 -0.01 36 1 -0.01 0.09 0.12 -0.04 0.13 0.02 -0.00 0.00 -0.01 37 1 -0.01 0.03 0.06 -0.05 -0.08 -0.18 -0.01 -0.03 -0.03 38 1 0.23 0.04 0.08 0.07 0.05 0.20 0.79 0.18 0.52 39 1 0.00 -0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.05 -0.01 40 1 -0.19 -0.22 -0.11 0.21 -0.31 -0.01 0.02 0.02 0.02 41 1 -0.05 -0.41 -0.12 0.15 -0.53 -0.07 -0.09 0.09 0.01 42 1 -0.01 -0.02 -0.01 0.07 0.12 0.08 -0.02 -0.06 -0.03 43 1 0.11 -0.34 -0.19 -0.06 0.29 0.03 -0.01 0.08 0.01 44 1 -0.00 -0.01 -0.00 -0.04 -0.02 -0.04 -0.04 -0.02 -0.02 45 1 -0.05 0.06 0.09 -0.01 -0.06 -0.03 -0.01 -0.02 0.00 46 1 0.01 0.06 0.06 0.00 -0.04 -0.02 0.01 -0.01 -0.01 47 1 -0.12 0.14 0.08 0.01 -0.12 -0.04 -0.01 -0.03 -0.01 48 1 -0.07 0.14 0.05 0.01 -0.10 -0.03 0.01 -0.02 -0.02 46 47 48 A A A Frequencies -- 659.6392 675.7926 686.7086 Red. masses -- 7.2456 3.7264 3.6757 Frc consts -- 1.8575 1.0027 1.0213 IR Inten -- 0.5135 25.7288 3.7949 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.00 0.03 2 9 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 3 9 -0.02 -0.00 -0.00 0.03 0.00 0.02 -0.09 -0.01 -0.03 4 8 0.00 0.00 0.01 0.06 0.03 -0.04 -0.06 -0.04 0.08 5 7 0.00 -0.00 0.00 0.16 0.14 0.16 0.05 0.05 0.05 6 7 0.01 -0.04 0.07 -0.01 0.05 0.00 0.03 -0.10 -0.03 7 7 0.00 0.00 0.00 -0.10 -0.06 -0.06 0.02 0.02 0.02 8 7 -0.00 -0.00 -0.00 0.07 0.14 0.08 0.09 0.09 0.08 9 7 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.01 0.03 -0.04 -0.03 -0.09 -0.00 -0.01 11 6 -0.04 0.00 -0.01 0.03 -0.09 0.07 -0.04 0.09 -0.06 12 6 -0.01 -0.01 -0.01 0.05 -0.05 0.01 -0.06 -0.05 -0.11 13 6 0.02 0.01 0.01 -0.02 -0.02 0.00 0.06 -0.01 -0.01 14 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.02 -0.00 15 6 -0.04 0.03 0.04 0.01 0.05 0.04 -0.01 0.01 -0.05 16 6 0.02 -0.01 -0.01 -0.05 0.01 0.02 0.09 0.05 -0.02 17 6 0.02 -0.00 0.01 -0.01 0.02 0.00 0.08 0.02 0.03 18 6 0.00 0.00 0.04 0.02 -0.10 -0.03 -0.04 0.17 0.04 19 6 0.02 0.01 -0.01 -0.06 -0.02 0.01 0.10 0.01 -0.03 20 6 0.02 0.00 0.02 -0.00 -0.01 -0.03 0.06 -0.02 0.08 21 6 0.00 0.00 0.00 -0.13 -0.10 -0.13 -0.07 -0.07 -0.06 22 6 0.02 -0.02 0.06 -0.01 0.01 -0.01 0.00 -0.02 0.00 23 6 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.05 0.00 0.01 24 6 0.04 -0.03 0.07 0.00 -0.00 -0.00 -0.01 0.02 0.01 25 6 0.00 0.00 0.00 -0.04 -0.00 -0.03 -0.06 -0.07 -0.06 26 6 -0.15 -0.13 0.27 -0.01 0.03 0.02 0.01 -0.05 -0.03 27 6 0.36 0.04 0.03 -0.00 0.02 0.01 -0.00 -0.05 -0.01 28 6 -0.30 -0.04 -0.01 -0.00 -0.02 -0.01 0.00 0.04 0.01 29 6 0.19 0.13 -0.25 0.00 -0.02 -0.01 -0.01 0.03 0.02 30 6 -0.03 0.01 -0.07 -0.01 0.03 0.01 0.01 -0.05 -0.02 31 6 -0.14 0.06 -0.21 0.00 -0.00 -0.01 0.00 0.01 0.01 32 1 -0.06 0.00 -0.03 0.03 -0.06 0.08 -0.01 0.04 -0.06 33 1 -0.00 -0.01 -0.02 0.07 -0.17 0.08 -0.03 -0.13 -0.25 34 1 0.00 -0.01 -0.00 -0.01 -0.08 -0.02 0.07 -0.03 -0.05 35 1 0.00 -0.01 -0.00 -0.03 0.11 0.04 0.03 -0.09 -0.03 36 1 0.00 -0.04 -0.03 -0.02 0.12 0.02 0.02 -0.10 -0.02 37 1 0.01 0.00 0.01 -0.02 -0.07 -0.18 0.01 0.08 0.17 38 1 -0.13 -0.03 -0.08 -0.19 -0.01 -0.08 0.14 0.00 0.14 39 1 0.01 -0.01 0.00 0.00 -0.00 0.01 0.05 0.04 0.02 40 1 0.03 0.03 0.02 -0.11 -0.06 -0.05 0.23 -0.04 0.08 41 1 0.04 0.02 0.01 -0.01 -0.05 -0.03 0.14 -0.01 0.06 42 1 0.00 0.01 0.01 -0.43 -0.37 -0.39 -0.22 -0.23 -0.20 43 1 -0.06 0.01 0.13 -0.06 0.25 0.03 0.10 -0.38 -0.06 44 1 0.01 0.00 0.00 -0.10 -0.09 -0.11 -0.19 -0.22 -0.19 45 1 -0.07 -0.11 0.28 -0.01 -0.04 -0.01 0.00 0.05 0.01 46 1 0.33 0.03 0.08 0.00 -0.02 -0.01 -0.01 0.02 0.01 47 1 -0.26 -0.00 -0.06 0.01 -0.10 -0.04 -0.02 0.18 0.07 48 1 0.13 0.13 -0.25 0.02 -0.08 -0.04 -0.04 0.15 0.07 49 50 51 A A A Frequencies -- 702.0320 713.2421 720.5220 Red. masses -- 3.9702 5.7689 4.6941 Frc consts -- 1.1529 1.7291 1.4358 IR Inten -- 27.1955 4.6860 3.0188 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.01 0.05 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.02 0.02 3 9 0.03 0.01 0.01 0.07 0.01 0.02 -0.04 -0.00 -0.00 4 8 0.02 -0.00 -0.01 0.04 0.04 -0.08 0.01 0.02 0.00 5 7 -0.11 -0.09 -0.10 -0.03 -0.04 -0.04 0.01 -0.01 0.01 6 7 -0.02 0.06 0.02 0.01 -0.22 -0.03 0.07 0.03 -0.06 7 7 0.18 0.15 0.13 0.03 0.04 0.02 -0.01 0.01 0.01 8 7 0.13 0.10 0.11 0.01 0.02 0.02 -0.02 0.01 -0.01 9 7 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.00 -0.01 10 6 0.04 0.02 0.02 0.09 -0.04 0.01 -0.04 -0.00 -0.02 11 6 0.01 0.00 0.00 0.06 -0.12 0.07 -0.05 -0.09 0.06 12 6 -0.03 0.06 0.02 0.06 0.03 0.11 0.00 -0.09 -0.07 13 6 -0.02 0.03 0.01 -0.03 0.00 0.01 -0.05 0.34 0.05 14 6 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.01 0.02 15 6 0.01 -0.06 0.01 -0.07 0.29 0.13 0.05 0.04 -0.07 16 6 -0.02 -0.03 0.00 -0.05 -0.02 0.01 0.06 -0.27 -0.05 17 6 -0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.06 -0.09 -0.03 18 6 0.02 -0.08 -0.02 -0.08 0.24 0.03 0.04 0.00 0.01 19 6 -0.02 0.01 0.01 -0.06 -0.01 0.01 -0.00 0.08 0.02 20 6 -0.03 0.02 -0.03 -0.06 0.01 -0.06 0.01 0.14 0.05 21 6 -0.01 -0.05 -0.01 0.01 0.00 -0.01 -0.00 0.02 -0.00 22 6 -0.00 0.02 0.00 0.01 -0.09 -0.03 0.00 -0.03 -0.00 23 6 0.02 -0.02 -0.01 0.03 0.00 -0.01 0.01 -0.13 -0.02 24 6 0.00 -0.02 -0.01 -0.02 0.10 0.04 0.00 0.02 0.00 25 6 -0.13 -0.17 -0.12 -0.03 -0.02 -0.02 -0.01 0.02 -0.00 26 6 -0.01 0.03 0.01 0.04 -0.11 -0.05 -0.02 -0.02 0.01 27 6 0.00 0.03 0.01 0.02 -0.11 -0.03 -0.02 -0.02 -0.02 28 6 0.00 -0.02 -0.01 0.01 0.09 0.03 -0.02 0.01 0.02 29 6 0.01 -0.02 -0.01 -0.02 0.08 0.04 -0.02 0.01 0.01 30 6 -0.01 0.03 0.01 0.02 -0.14 -0.06 0.00 -0.03 -0.01 31 6 -0.00 -0.01 -0.00 -0.00 0.03 0.03 0.01 0.01 -0.01 32 1 -0.01 0.01 -0.01 0.04 -0.10 0.06 0.04 -0.07 0.15 33 1 -0.06 0.19 0.06 0.03 0.13 0.23 0.01 -0.12 -0.05 34 1 -0.05 0.07 0.01 -0.04 0.04 0.08 -0.01 -0.13 -0.09 35 1 -0.00 -0.00 -0.00 -0.08 0.05 -0.05 0.03 0.17 0.14 36 1 0.00 -0.00 0.01 -0.08 0.17 0.07 0.05 0.02 -0.10 37 1 0.01 0.00 0.00 -0.07 -0.15 -0.28 0.05 -0.04 -0.14 38 1 -0.23 -0.06 -0.19 -0.08 0.02 -0.03 -0.09 -0.00 -0.03 39 1 -0.03 -0.07 -0.02 -0.06 -0.03 0.00 0.12 -0.42 -0.08 40 1 -0.07 0.05 -0.02 -0.15 0.00 -0.06 -0.03 0.48 0.12 41 1 -0.05 -0.01 -0.02 -0.10 -0.01 -0.05 0.06 -0.04 0.02 42 1 -0.03 -0.12 -0.05 0.02 0.01 -0.00 -0.02 0.04 -0.00 43 1 -0.03 0.13 0.02 -0.01 0.00 -0.02 -0.03 0.20 0.01 44 1 -0.42 -0.47 -0.38 -0.09 -0.07 -0.07 0.01 0.01 -0.01 45 1 -0.00 -0.01 -0.00 0.04 -0.04 -0.02 -0.04 -0.05 -0.01 46 1 0.00 0.01 0.00 0.01 -0.08 -0.01 -0.02 -0.03 -0.01 47 1 0.01 -0.09 -0.04 -0.02 0.34 0.11 -0.03 0.03 0.04 48 1 0.02 -0.09 -0.04 -0.07 0.33 0.13 -0.02 0.05 0.02 52 53 54 A A A Frequencies -- 733.2242 754.7631 770.2693 Red. masses -- 1.8119 6.9259 4.0907 Frc consts -- 0.5739 2.3246 1.4300 IR Inten -- 23.4121 2.4153 26.0006 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.06 2 9 -0.00 -0.00 0.00 -0.03 0.04 -0.20 -0.01 0.00 -0.05 3 9 -0.01 -0.00 -0.00 0.18 0.03 0.00 0.03 0.00 0.00 4 8 -0.00 -0.01 0.01 -0.02 -0.02 0.05 0.06 0.04 -0.05 5 7 -0.00 0.01 0.00 0.03 -0.01 0.02 -0.03 0.07 -0.00 6 7 -0.01 0.07 0.01 -0.02 0.01 0.02 0.10 0.01 -0.09 7 7 0.00 -0.01 -0.00 -0.03 0.01 -0.00 0.03 -0.06 -0.01 8 7 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.05 -0.07 0.02 9 7 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 -0.00 0.01 -0.01 -0.01 -0.05 0.05 -0.02 11 6 -0.02 0.02 -0.01 0.02 0.06 -0.05 -0.18 -0.12 0.09 12 6 -0.02 0.02 -0.01 0.03 -0.12 -0.06 -0.13 0.20 -0.04 13 6 0.01 -0.04 -0.01 0.02 0.03 0.18 0.02 -0.07 0.03 14 6 -0.00 0.01 0.01 0.00 0.03 0.02 -0.03 -0.07 -0.04 15 6 0.01 -0.07 -0.03 -0.01 -0.04 0.01 0.02 0.09 -0.14 16 6 0.00 0.03 0.00 0.07 -0.02 -0.05 0.01 0.04 0.00 17 6 0.01 0.01 -0.00 -0.32 -0.14 0.36 -0.06 -0.02 0.11 18 6 0.02 -0.04 -0.00 -0.01 -0.02 -0.00 0.05 0.05 0.04 19 6 0.01 -0.01 -0.00 0.16 0.06 -0.13 0.04 0.01 -0.03 20 6 0.01 -0.01 0.00 -0.17 -0.01 -0.02 -0.01 -0.03 0.01 21 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.00 -0.05 0.05 22 6 0.03 -0.10 -0.02 0.00 -0.00 -0.00 0.01 -0.02 0.03 23 6 -0.01 0.01 0.00 0.04 -0.00 -0.03 0.00 0.03 -0.01 24 6 -0.01 0.09 0.03 -0.01 0.01 0.01 0.03 -0.04 -0.03 25 6 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 -0.05 0.02 26 6 0.01 -0.04 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 0.03 27 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 -0.04 0.02 -0.02 28 6 -0.01 0.06 0.02 0.00 0.01 -0.00 -0.01 -0.04 0.02 29 6 -0.01 0.06 0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 30 6 0.02 -0.11 -0.04 0.01 -0.02 -0.01 -0.02 0.04 0.02 31 6 -0.00 0.03 0.01 -0.01 0.00 0.01 0.02 -0.00 -0.02 32 1 -0.03 0.03 -0.01 -0.00 0.04 -0.08 -0.07 -0.03 0.23 33 1 -0.02 0.01 -0.03 0.04 -0.17 -0.03 -0.13 0.21 -0.05 34 1 -0.00 0.02 -0.01 0.02 -0.17 -0.09 -0.10 0.25 -0.00 35 1 0.03 0.00 0.03 -0.00 -0.07 -0.04 0.09 0.27 0.25 36 1 0.03 -0.06 -0.04 -0.01 -0.01 0.07 0.13 -0.15 -0.37 37 1 0.03 0.04 0.07 -0.02 0.06 0.13 0.15 -0.06 -0.21 38 1 -0.00 -0.01 -0.02 0.19 0.03 0.16 -0.11 0.00 -0.15 39 1 0.00 0.06 0.00 -0.30 -0.16 0.38 -0.07 0.10 0.13 40 1 0.02 -0.05 -0.00 0.20 0.10 -0.09 0.06 -0.06 -0.04 41 1 0.01 0.02 0.01 0.03 0.01 -0.08 0.05 0.12 0.01 42 1 0.01 -0.01 0.01 -0.04 0.05 -0.02 0.04 -0.12 0.03 43 1 -0.18 0.86 0.13 -0.02 0.07 0.01 0.01 0.01 0.03 44 1 0.01 -0.00 0.01 -0.00 0.03 -0.01 0.05 -0.03 0.05 45 1 0.01 -0.21 -0.07 0.02 -0.03 -0.02 -0.08 0.09 0.07 46 1 0.02 -0.14 -0.05 0.02 -0.03 -0.01 -0.06 0.09 0.03 47 1 -0.01 0.11 0.04 0.01 0.01 -0.01 -0.02 -0.02 0.03 48 1 -0.03 0.15 0.05 0.00 0.01 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 774.0594 784.1366 785.4130 Red. masses -- 2.4840 5.7393 4.7648 Frc consts -- 0.8769 2.0792 1.7318 IR Inten -- 25.7550 4.1412 2.9447 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.06 -0.00 -0.06 0.01 0.01 -0.04 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.03 5 7 0.00 0.00 0.00 -0.01 0.07 0.01 -0.01 0.11 0.02 6 7 -0.01 -0.05 0.02 -0.04 -0.03 0.15 -0.05 0.00 -0.01 7 7 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.01 8 7 -0.00 -0.00 -0.00 0.03 -0.05 0.01 0.05 -0.08 0.01 9 7 0.01 0.01 -0.00 0.13 0.04 -0.06 -0.09 -0.03 0.04 10 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 11 6 0.04 0.02 -0.01 0.12 -0.00 0.01 0.19 -0.03 0.04 12 6 -0.01 -0.01 -0.02 -0.12 0.11 -0.11 -0.19 0.18 -0.16 13 6 -0.00 0.02 0.00 -0.01 0.04 0.01 -0.01 0.07 0.02 14 6 0.01 0.01 0.00 0.02 -0.02 -0.02 0.04 -0.03 -0.02 15 6 -0.01 -0.00 0.04 -0.01 -0.05 0.19 0.03 -0.03 0.10 16 6 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 17 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 18 6 -0.04 0.18 0.02 0.10 0.01 -0.10 -0.10 -0.04 -0.00 19 6 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 20 6 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 0.04 0.01 21 6 -0.00 0.00 0.00 -0.01 -0.03 0.04 -0.01 -0.04 0.07 22 6 0.04 -0.15 -0.04 0.03 0.07 -0.12 -0.04 -0.01 0.01 23 6 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.00 24 6 0.03 -0.15 -0.06 0.13 0.08 -0.05 -0.10 -0.02 0.05 25 6 0.00 0.00 0.00 0.05 -0.03 0.02 0.07 -0.05 0.02 26 6 0.00 0.04 0.03 0.03 -0.08 0.22 -0.01 0.05 -0.15 27 6 -0.02 0.04 0.01 -0.16 0.01 -0.12 0.12 -0.02 0.10 28 6 0.02 -0.08 -0.02 0.02 -0.03 0.16 -0.01 0.05 -0.11 29 6 -0.00 -0.07 -0.03 -0.13 0.04 -0.09 0.09 -0.01 0.08 30 6 -0.03 0.13 0.05 -0.07 -0.06 0.02 0.05 0.01 -0.03 31 6 0.02 -0.04 -0.01 0.09 0.05 -0.04 -0.07 -0.02 0.04 32 1 0.02 -0.00 -0.05 0.04 -0.09 -0.11 0.17 -0.14 -0.02 33 1 -0.00 -0.01 -0.02 -0.11 0.09 -0.13 -0.18 0.16 -0.18 34 1 -0.00 -0.01 -0.02 -0.08 0.13 -0.09 -0.13 0.21 -0.13 35 1 -0.02 -0.06 -0.06 -0.08 -0.16 -0.19 -0.09 -0.14 -0.21 36 1 -0.03 0.03 0.08 -0.09 0.10 0.19 -0.11 0.18 0.25 37 1 -0.03 0.01 0.04 -0.10 -0.08 -0.05 -0.12 -0.13 -0.14 38 1 0.04 0.00 0.03 0.03 -0.00 0.01 0.01 0.00 -0.01 39 1 0.01 -0.03 -0.01 0.02 -0.11 -0.00 0.04 -0.19 -0.01 40 1 0.00 0.01 0.01 0.02 0.05 0.01 0.02 0.07 0.02 41 1 -0.00 -0.02 -0.00 0.03 -0.10 -0.02 0.04 -0.17 -0.03 42 1 -0.01 -0.00 -0.00 -0.01 -0.11 0.01 -0.01 -0.16 0.01 43 1 -0.17 0.74 0.11 0.03 -0.22 -0.11 -0.00 0.03 -0.02 44 1 0.00 0.00 0.00 0.06 -0.01 0.04 0.08 -0.02 0.06 45 1 -0.06 0.32 0.15 -0.16 -0.23 0.16 0.16 0.06 -0.15 46 1 -0.08 0.32 0.14 -0.29 -0.20 0.06 0.21 0.02 -0.05 47 1 0.02 -0.01 -0.01 0.10 -0.03 0.04 -0.05 0.01 -0.05 48 1 -0.01 -0.01 -0.00 -0.02 0.01 -0.11 0.00 -0.03 0.07 58 59 60 A A A Frequencies -- 839.2013 848.4680 848.7699 Red. masses -- 1.3919 1.4426 1.4310 Frc consts -- 0.5776 0.6119 0.6074 IR Inten -- 0.7336 12.5187 56.4251 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 3 9 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 4 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -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 -0.01 0.00 -0.00 0.01 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 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 11 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 12 6 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 13 6 0.01 -0.06 -0.01 -0.01 0.04 0.01 -0.01 0.04 0.01 14 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 16 6 -0.01 0.06 0.01 -0.00 0.02 0.00 -0.00 0.02 0.00 17 6 -0.01 0.06 0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.01 18 6 0.00 -0.00 0.01 -0.01 0.04 0.00 0.01 -0.04 -0.01 19 6 0.02 -0.11 -0.02 0.01 -0.08 -0.02 0.01 -0.07 -0.01 20 6 -0.02 0.08 0.01 0.01 -0.07 -0.01 0.01 -0.06 -0.01 21 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.02 0.01 -0.01 23 6 0.00 -0.01 -0.00 -0.01 0.07 0.01 -0.01 0.07 0.01 24 6 0.00 0.00 -0.00 0.01 -0.05 -0.02 -0.01 0.06 0.02 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 -0.01 0.08 0.02 0.01 -0.08 -0.03 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 28 6 0.00 -0.00 0.00 -0.01 0.06 0.02 0.01 -0.07 -0.02 29 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.02 0.01 30 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.03 0.01 31 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 32 1 -0.02 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 33 1 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 34 1 0.01 0.03 0.03 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 35 1 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 36 1 0.01 -0.03 -0.03 -0.01 0.01 0.02 -0.01 0.02 0.02 37 1 0.01 0.02 0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 38 1 0.06 0.02 0.05 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 39 1 0.07 -0.37 -0.05 -0.03 0.16 0.02 -0.02 0.14 0.02 40 1 -0.10 0.64 0.12 -0.08 0.52 0.10 -0.07 0.45 0.08 41 1 0.09 -0.58 -0.11 -0.07 0.44 0.08 -0.06 0.40 0.07 42 1 0.06 0.06 0.05 0.06 0.08 0.06 0.05 0.06 0.05 43 1 -0.01 -0.00 0.01 0.05 -0.02 -0.02 -0.04 0.03 0.01 44 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 45 1 -0.01 0.01 0.01 0.07 -0.42 -0.18 -0.07 0.47 0.19 46 1 -0.00 0.00 -0.00 -0.01 0.12 0.05 0.02 -0.14 -0.05 47 1 0.00 0.01 0.00 0.06 -0.40 -0.16 -0.07 0.44 0.17 48 1 0.00 0.00 -0.00 -0.03 0.11 0.05 0.02 -0.14 -0.05 61 62 63 A A A Frequencies -- 855.9652 875.9885 881.1356 Red. masses -- 1.4207 1.6502 3.9402 Frc consts -- 0.6133 0.7461 1.8024 IR Inten -- 9.1415 24.3452 18.3164 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.13 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 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 0.02 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.08 7 7 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.03 0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 11 6 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.06 0.01 -0.00 12 6 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 13 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 14 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.07 16 6 0.00 -0.01 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 0.01 18 6 0.00 0.00 -0.00 -0.01 -0.07 0.00 0.13 0.00 -0.08 19 6 -0.00 0.03 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.10 -0.11 -0.09 -0.00 -0.00 0.00 0.01 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.08 -0.00 0.02 0.29 0.10 -0.09 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.09 0.04 0.02 0.08 0.01 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.04 -0.01 -0.07 27 6 0.00 0.00 0.00 0.00 -0.08 -0.06 0.05 -0.07 0.08 28 6 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.11 -0.01 -0.08 29 6 0.00 0.00 0.00 0.01 -0.10 -0.07 0.02 -0.11 0.10 30 6 0.00 0.00 -0.00 -0.02 0.06 0.03 0.01 0.05 0.00 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 -0.00 32 1 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.09 0.04 -0.01 33 1 0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 34 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.03 35 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.03 0.03 0.05 36 1 -0.00 0.01 0.01 -0.01 0.02 0.03 0.03 -0.09 -0.11 37 1 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.04 0.02 0.01 38 1 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 39 1 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 40 1 0.03 -0.17 -0.03 -0.00 0.00 0.00 0.01 -0.01 0.00 41 1 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.02 -0.06 -0.01 42 1 0.51 0.61 0.53 0.00 0.01 0.01 -0.01 -0.01 -0.01 43 1 0.00 0.00 -0.00 -0.12 -0.08 0.05 0.50 0.08 -0.25 44 1 0.06 0.07 0.06 0.00 0.00 0.00 -0.01 -0.00 -0.00 45 1 -0.00 0.01 0.00 -0.01 0.02 0.03 0.02 0.14 -0.03 46 1 0.00 -0.00 -0.00 -0.10 0.53 0.17 0.02 0.26 0.18 47 1 -0.00 0.01 0.00 0.03 0.04 0.01 -0.19 0.12 0.06 48 1 -0.00 -0.01 -0.00 -0.09 0.72 0.24 -0.18 0.34 0.27 64 65 66 A A A Frequencies -- 908.0352 916.2818 928.9146 Red. masses -- 1.4234 2.3109 5.0334 Frc consts -- 0.6915 1.1431 2.5590 IR Inten -- 4.7518 6.7729 3.8611 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.01 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.02 0.09 0.03 -0.11 0.01 0.01 -0.02 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.02 -0.23 7 7 0.03 0.02 0.01 0.02 0.01 -0.05 0.00 0.00 -0.01 8 7 0.01 0.03 0.02 -0.02 -0.00 0.01 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 10 6 -0.02 -0.01 -0.00 -0.14 -0.04 -0.02 -0.01 -0.02 -0.00 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.04 -0.01 -0.01 12 6 -0.02 -0.01 0.03 -0.11 -0.04 0.18 -0.03 -0.00 0.02 13 6 -0.00 0.00 -0.00 -0.04 0.02 -0.00 -0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.03 0.03 0.04 0.03 0.03 15 6 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.04 16 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.17 -0.06 0.08 19 6 0.01 0.00 -0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.00 -0.01 0.00 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 0.32 0.03 0.26 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 -0.08 -0.02 0.04 25 6 -0.10 -0.11 -0.09 0.01 0.03 0.03 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.11 -0.03 0.07 29 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.05 -0.13 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 32 1 0.01 -0.01 -0.01 0.06 -0.11 -0.04 0.02 -0.12 -0.09 33 1 -0.01 -0.00 -0.08 -0.05 -0.03 -0.49 -0.02 0.01 -0.08 34 1 0.07 0.03 0.08 0.41 0.24 0.50 0.07 0.04 0.07 35 1 -0.01 -0.00 -0.01 -0.04 -0.04 -0.06 -0.05 -0.11 -0.14 36 1 -0.01 0.01 0.02 -0.04 0.10 0.14 -0.07 0.13 0.23 37 1 -0.01 -0.00 0.00 -0.06 -0.01 0.01 -0.10 -0.01 0.05 38 1 0.01 0.00 -0.02 0.09 0.04 -0.09 -0.00 0.01 -0.00 39 1 0.00 -0.01 0.01 0.04 -0.02 0.07 0.01 -0.02 0.00 40 1 0.01 0.01 0.00 0.08 0.02 0.02 0.01 0.00 0.00 41 1 0.01 0.00 0.00 0.07 0.06 0.03 -0.00 0.04 0.01 42 1 -0.05 -0.08 -0.07 0.09 -0.01 -0.01 0.01 -0.01 0.00 43 1 -0.01 0.00 -0.00 -0.06 0.00 -0.00 0.62 0.10 0.03 44 1 0.53 0.60 0.53 -0.19 -0.13 -0.11 -0.02 -0.01 -0.00 45 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.09 -0.02 0.07 46 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.15 0.13 0.04 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.09 0.09 -0.12 67 68 69 A A A Frequencies -- 971.7290 977.7294 981.2140 Red. masses -- 1.3300 3.0893 1.8616 Frc consts -- 0.7399 1.7400 1.0560 IR Inten -- 0.1097 3.4929 12.6627 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 -0.00 -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 0.01 0.00 -0.02 0.01 -0.01 -0.00 5 7 0.00 -0.00 -0.00 -0.04 0.02 0.06 -0.03 -0.01 0.03 6 7 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.10 0.08 0.01 -0.06 0.05 0.01 8 7 -0.00 0.00 0.00 0.21 -0.14 -0.06 0.12 -0.07 -0.04 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.05 -0.10 -0.00 -0.04 0.05 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.01 0.00 0.02 12 6 0.00 -0.00 0.00 -0.02 0.00 0.02 0.01 -0.03 0.02 13 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.06 0.03 0.01 -0.02 -0.01 15 6 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 17 6 0.00 -0.00 -0.00 -0.02 0.09 0.02 0.02 -0.12 -0.02 18 6 -0.00 0.01 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 20 6 0.00 0.00 0.00 -0.00 -0.06 -0.03 -0.00 0.07 0.04 21 6 0.00 0.00 -0.00 -0.03 -0.07 0.11 -0.01 -0.04 0.05 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -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 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.02 0.12 -0.12 -0.02 0.07 -0.07 26 6 -0.02 0.10 0.04 -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 0.02 -0.11 -0.05 -0.01 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.01 -0.03 -0.08 -0.09 0.02 0.00 0.03 33 1 0.00 -0.00 0.00 -0.03 0.06 0.01 0.01 -0.04 -0.02 34 1 -0.00 -0.00 -0.00 0.03 0.04 0.05 0.04 -0.07 0.01 35 1 0.00 0.01 0.00 0.02 -0.05 0.00 -0.02 0.01 -0.02 36 1 0.00 -0.00 -0.01 -0.01 -0.03 0.05 -0.01 0.04 0.01 37 1 0.00 -0.00 -0.01 -0.02 0.11 0.19 -0.01 -0.05 -0.08 38 1 0.00 -0.00 -0.00 -0.06 0.01 0.16 -0.03 -0.02 -0.10 39 1 -0.00 0.00 0.00 0.12 -0.62 -0.09 -0.17 0.77 0.10 40 1 0.00 0.00 0.00 -0.00 -0.06 0.00 -0.03 0.08 -0.02 41 1 0.00 -0.00 -0.00 -0.09 0.38 0.06 0.09 -0.44 -0.06 42 1 0.00 -0.00 -0.00 -0.24 0.11 0.09 -0.15 0.07 0.04 43 1 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.15 0.21 -0.04 -0.09 0.12 -0.03 45 1 0.08 -0.60 -0.24 -0.00 -0.01 -0.01 0.00 0.00 0.00 46 1 0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 47 1 -0.11 0.68 0.26 -0.02 0.01 0.00 0.01 -0.00 -0.00 48 1 -0.01 0.03 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 995.9337 1001.3869 1004.5638 Red. masses -- 2.3437 2.5903 1.3282 Frc consts -- 1.3696 1.5304 0.7897 IR Inten -- 9.7062 24.8013 0.4080 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.01 0.00 -0.03 0.03 -0.01 0.07 0.00 -0.00 0.00 3 9 -0.04 -0.00 -0.01 0.08 0.01 0.03 0.00 0.00 0.00 4 8 -0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 5 7 -0.01 -0.04 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.02 0.03 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 8 7 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.08 0.15 -0.01 0.02 0.03 0.00 -0.00 0.00 0.00 11 6 0.04 0.09 0.09 0.02 0.06 0.03 0.00 0.01 0.00 12 6 0.02 -0.04 0.03 -0.04 -0.04 0.02 -0.00 -0.00 0.00 13 6 -0.04 -0.05 0.00 0.06 0.01 -0.04 0.00 -0.00 -0.00 14 6 -0.00 -0.14 -0.07 -0.02 -0.06 -0.04 -0.00 -0.01 -0.01 15 6 0.05 -0.02 0.07 0.02 -0.01 0.04 0.00 -0.00 0.01 16 6 0.01 -0.00 0.02 -0.03 -0.00 -0.05 -0.00 0.00 -0.00 17 6 -0.00 0.06 0.02 -0.02 0.03 -0.02 -0.00 0.00 -0.00 18 6 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.04 0.00 0.07 -0.06 0.03 -0.19 -0.00 0.00 -0.00 20 6 0.02 -0.01 -0.07 -0.01 -0.06 0.21 -0.00 -0.00 0.00 21 6 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 0.02 -0.01 0.01 -0.05 -0.00 -0.04 -0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.03 0.01 25 6 -0.02 0.03 -0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 27 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.12 -0.05 28 6 0.02 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.01 -0.01 29 6 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.02 0.10 0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 32 1 0.05 0.34 0.23 -0.01 0.24 0.11 -0.00 0.02 0.01 33 1 0.04 -0.10 -0.04 -0.03 -0.02 -0.17 -0.00 -0.00 -0.01 34 1 0.06 -0.13 0.00 0.12 -0.03 0.08 0.01 -0.00 0.00 35 1 -0.02 0.17 0.07 0.02 0.08 0.06 0.00 0.00 0.00 36 1 0.05 0.01 -0.23 0.04 -0.05 -0.17 0.00 -0.01 -0.01 37 1 0.09 -0.21 -0.43 0.07 -0.06 -0.15 0.01 -0.00 -0.01 38 1 0.14 -0.01 -0.18 0.08 0.00 -0.00 0.01 0.00 0.00 39 1 0.21 -0.37 0.08 -0.28 -0.22 -0.35 0.00 -0.01 -0.00 40 1 0.18 -0.04 0.18 -0.34 0.02 -0.47 -0.00 -0.00 -0.00 41 1 0.02 0.17 -0.05 -0.09 0.05 0.26 -0.00 0.00 0.00 42 1 -0.06 0.04 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 43 1 0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.00 44 1 -0.04 0.05 -0.01 -0.04 0.02 0.00 -0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.00 46 1 0.01 -0.03 -0.02 0.00 -0.02 -0.01 -0.10 0.73 0.24 47 1 0.03 -0.00 0.01 0.02 -0.00 0.00 0.00 0.01 -0.01 48 1 -0.00 0.04 -0.01 -0.00 0.02 -0.01 0.10 -0.56 -0.21 73 74 75 A A A Frequencies -- 1021.7489 1039.4628 1043.7024 Red. masses -- 2.5511 2.9698 2.1503 Frc consts -- 1.5691 1.8906 1.3801 IR Inten -- 24.3618 6.2718 28.7227 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.06 5 7 0.00 0.04 0.03 0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.01 -0.00 -0.01 -0.02 0.00 -0.06 0.02 0.02 -0.07 7 7 0.04 0.01 -0.07 0.00 0.00 -0.01 -0.03 0.00 0.03 8 7 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.12 0.04 0.01 0.03 0.04 -0.02 0.08 0.14 11 6 0.02 0.08 -0.00 -0.01 0.01 0.04 -0.05 -0.02 0.12 12 6 -0.13 -0.06 0.00 -0.02 -0.02 -0.01 -0.02 -0.04 -0.04 13 6 0.08 0.07 0.03 0.02 -0.00 0.00 0.03 -0.02 0.01 14 6 -0.08 -0.02 -0.05 0.00 -0.00 -0.04 -0.02 0.05 -0.12 15 6 0.03 0.01 0.04 0.01 -0.00 0.04 0.06 0.01 0.10 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.03 0.09 -0.01 -0.00 0.01 -0.01 -0.00 0.00 20 6 -0.03 0.03 -0.11 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.02 22 6 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.01 0.01 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 -0.00 0.00 -0.00 0.07 -0.05 0.17 -0.02 0.01 -0.04 27 6 0.00 0.00 0.01 -0.12 0.05 -0.15 0.03 -0.01 0.03 28 6 0.02 -0.00 0.01 -0.12 0.04 -0.16 0.02 -0.01 0.03 29 6 -0.00 0.01 -0.02 0.07 -0.06 0.18 -0.02 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.01 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.38 0.12 -0.04 -0.05 -0.02 -0.03 -0.39 -0.07 33 1 -0.13 0.10 -0.34 -0.01 -0.03 -0.08 0.01 -0.12 -0.10 34 1 0.25 0.07 0.20 0.05 -0.05 0.01 0.02 -0.09 -0.05 35 1 0.11 0.10 0.18 0.02 -0.10 -0.08 0.11 -0.40 -0.22 36 1 0.11 -0.26 -0.38 -0.00 -0.08 -0.01 0.00 -0.36 -0.06 37 1 0.17 0.11 0.08 -0.02 0.03 0.08 -0.06 0.21 0.47 38 1 -0.08 -0.00 0.16 0.02 0.00 -0.04 0.03 0.02 -0.10 39 1 -0.02 0.22 0.05 -0.00 -0.02 -0.01 0.00 -0.07 -0.03 40 1 -0.04 -0.00 0.13 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 41 1 -0.02 -0.04 -0.13 -0.02 0.00 -0.01 -0.06 0.00 -0.00 42 1 0.03 -0.01 0.02 -0.00 0.01 -0.00 0.02 0.01 -0.02 43 1 0.03 0.01 -0.02 -0.09 -0.03 0.11 -0.11 -0.04 0.08 44 1 -0.08 0.02 0.04 -0.01 0.01 0.00 0.04 -0.01 -0.03 45 1 -0.00 0.00 -0.00 0.39 -0.03 0.18 -0.12 -0.01 -0.05 46 1 0.01 -0.02 -0.00 0.04 0.11 -0.42 -0.00 -0.04 0.08 47 1 0.02 -0.00 0.02 0.02 0.16 -0.40 -0.02 -0.04 0.09 48 1 -0.01 0.02 -0.02 0.38 0.02 0.22 -0.10 -0.00 -0.03 76 77 78 A A A Frequencies -- 1058.1643 1080.6619 1085.3795 Red. masses -- 3.7558 2.8620 2.3126 Frc consts -- 2.4778 1.9692 1.6051 IR Inten -- 30.5077 39.1866 26.8394 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 4 8 0.02 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.02 -0.04 0.02 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 0.05 -0.02 0.17 7 7 -0.20 -0.05 0.28 -0.06 -0.01 0.08 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -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 -0.13 -0.03 0.07 0.15 0.03 -0.01 0.09 0.10 11 6 0.03 0.06 -0.01 -0.04 -0.04 -0.02 0.03 -0.05 0.00 12 6 -0.03 0.07 0.00 -0.10 -0.04 -0.01 -0.02 -0.03 -0.03 13 6 -0.04 0.03 0.00 0.15 0.00 -0.00 0.05 -0.01 0.01 14 6 -0.04 -0.01 -0.02 0.09 -0.03 0.05 -0.02 0.01 0.01 15 6 0.03 -0.01 0.04 -0.08 0.00 -0.10 -0.03 0.03 -0.12 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 0.00 0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.06 0.01 0.00 -0.08 -0.02 0.03 19 6 0.02 0.01 -0.02 -0.10 -0.03 0.07 -0.02 -0.00 0.01 20 6 0.01 -0.00 0.02 -0.01 0.01 -0.08 -0.02 0.00 -0.02 21 6 0.16 -0.03 -0.14 0.09 -0.02 -0.07 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.03 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.05 0.06 -0.03 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.03 27 6 -0.01 0.01 -0.02 0.02 -0.01 0.02 -0.04 0.01 -0.03 28 6 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.06 0.18 0.08 -0.13 -0.01 -0.09 0.27 -0.18 0.14 33 1 -0.03 0.05 0.04 -0.10 0.05 -0.30 -0.01 -0.06 -0.09 34 1 -0.16 0.39 0.09 0.20 -0.11 0.08 0.04 -0.09 -0.04 35 1 0.06 0.05 0.10 -0.14 0.05 -0.11 0.04 0.00 0.06 36 1 0.06 -0.13 -0.20 -0.09 0.32 0.32 0.02 -0.06 -0.05 37 1 0.09 0.06 0.04 -0.11 -0.19 -0.25 0.03 0.06 0.09 38 1 -0.09 0.01 0.16 0.11 -0.01 -0.15 0.06 0.01 -0.12 39 1 0.01 0.09 0.03 -0.12 -0.08 -0.10 -0.02 -0.04 -0.04 40 1 0.03 0.01 -0.01 -0.09 -0.04 0.08 -0.03 -0.01 0.00 41 1 0.00 -0.02 0.02 0.13 0.06 -0.12 -0.04 0.00 -0.01 42 1 0.35 -0.18 -0.13 0.22 -0.10 -0.06 0.02 -0.00 -0.01 43 1 0.06 0.03 -0.06 -0.16 -0.06 0.17 0.51 0.19 -0.53 44 1 0.39 -0.12 -0.23 0.11 -0.03 -0.08 0.02 -0.01 -0.02 45 1 0.07 0.00 0.03 -0.12 -0.01 -0.04 0.25 0.04 0.06 46 1 0.01 0.01 -0.06 -0.02 -0.03 0.10 0.00 0.04 -0.11 47 1 0.03 0.02 -0.04 -0.05 -0.02 0.04 0.06 0.02 -0.03 48 1 0.05 0.01 0.00 -0.08 -0.02 0.02 0.16 0.04 -0.04 79 80 81 A A A Frequencies -- 1126.1853 1138.9791 1146.6182 Red. masses -- 1.9671 1.9998 2.2486 Frc consts -- 1.4699 1.5285 1.7418 IR Inten -- 24.7484 12.5885 43.7859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 2 9 0.01 -0.01 0.05 0.00 -0.00 0.02 -0.01 0.00 -0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.01 4 8 -0.02 -0.01 0.03 -0.01 -0.00 0.01 -0.04 -0.03 0.06 5 7 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.04 6 7 0.07 0.02 -0.01 -0.04 -0.01 -0.01 0.06 0.02 -0.05 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.11 -0.05 0.08 -0.01 0.06 0.08 -0.11 11 6 -0.06 -0.00 0.03 0.13 -0.12 -0.12 -0.03 -0.11 -0.07 12 6 0.03 0.03 0.04 0.01 0.00 0.01 -0.04 -0.00 0.03 13 6 0.03 0.02 -0.07 0.01 -0.01 -0.03 -0.02 -0.02 0.01 14 6 0.02 0.02 -0.02 -0.12 0.04 0.07 -0.03 0.03 0.06 15 6 0.07 -0.01 0.07 0.01 0.02 0.04 0.07 0.01 0.12 16 6 0.00 0.01 -0.08 0.00 0.01 -0.02 0.01 -0.01 0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.03 0.01 -0.00 18 6 -0.02 -0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.00 0.01 19 6 -0.07 -0.02 0.05 -0.02 -0.01 0.02 0.03 0.01 -0.01 20 6 0.06 0.01 -0.01 0.03 0.00 0.00 -0.01 -0.00 0.01 21 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.04 22 6 -0.04 -0.01 -0.02 0.03 0.01 0.02 -0.04 -0.01 -0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.04 0.00 0.02 24 6 -0.04 -0.02 0.03 -0.00 0.01 -0.02 -0.02 -0.02 0.04 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 26 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.04 -0.00 -0.01 28 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 29 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.02 0.02 -0.04 30 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.02 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 32 1 -0.20 -0.02 -0.11 0.25 -0.15 -0.02 -0.30 -0.08 -0.30 33 1 0.03 0.01 0.06 0.01 -0.02 -0.01 -0.10 0.29 -0.05 34 1 -0.04 0.03 0.01 -0.00 -0.07 -0.03 0.17 -0.26 0.01 35 1 -0.02 -0.11 -0.12 0.13 0.21 0.39 0.01 0.07 0.12 36 1 -0.03 -0.02 0.08 0.10 -0.17 -0.31 0.01 -0.02 -0.02 37 1 -0.07 0.00 0.04 0.20 0.18 0.14 0.03 0.06 0.05 38 1 -0.01 -0.00 0.07 0.12 -0.00 -0.16 0.06 -0.02 -0.10 39 1 -0.26 -0.04 -0.14 -0.14 -0.04 -0.10 0.16 0.00 0.11 40 1 0.12 -0.02 0.23 0.05 -0.01 0.09 -0.15 0.01 -0.18 41 1 0.69 0.15 -0.20 0.31 0.07 -0.08 -0.32 -0.07 0.10 42 1 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.19 -0.13 -0.03 43 1 0.17 0.08 -0.21 -0.18 -0.10 0.20 0.12 0.05 -0.15 44 1 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.05 0.04 0.01 45 1 0.13 0.02 0.01 -0.16 -0.03 0.01 0.23 0.04 -0.01 46 1 -0.01 0.01 -0.03 0.10 0.05 -0.10 -0.10 -0.04 0.09 47 1 -0.01 -0.02 0.03 0.10 0.06 -0.12 -0.11 -0.07 0.14 48 1 0.10 0.02 -0.02 -0.17 -0.03 0.02 0.23 0.05 -0.03 82 83 84 A A A Frequencies -- 1154.9787 1177.1019 1182.0310 Red. masses -- 1.4441 1.6968 1.7834 Frc consts -- 1.1350 1.3852 1.4681 IR Inten -- 2.7498 40.2389 10.4613 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 0.03 -0.01 0.06 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.00 0.00 -0.00 4 8 0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.02 5 7 0.01 -0.00 -0.02 -0.01 0.01 0.01 0.04 -0.01 -0.07 6 7 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.05 0.02 -0.04 7 7 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 8 7 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.02 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.00 0.04 0.01 -0.00 0.03 -0.04 0.00 0.07 11 6 0.05 0.00 -0.02 -0.01 -0.01 -0.03 -0.04 -0.00 -0.10 12 6 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 13 6 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.09 0.01 0.02 14 6 -0.02 -0.00 0.01 -0.00 -0.00 0.02 0.00 -0.02 0.06 15 6 -0.03 -0.00 -0.01 0.01 0.00 0.02 0.05 -0.00 0.09 16 6 -0.00 0.00 -0.01 -0.09 0.01 -0.10 0.01 0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.05 0.00 0.01 0.02 0.00 0.01 18 6 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 0.01 20 6 0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.03 0.00 -0.03 21 6 -0.02 0.00 0.01 -0.00 -0.01 0.01 -0.05 0.03 0.02 22 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.00 -0.06 0.01 -0.00 0.00 24 6 0.06 0.00 0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.02 25 6 0.01 -0.01 0.00 0.01 0.01 -0.02 0.01 -0.03 0.02 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 -0.01 -0.00 0.00 27 6 -0.06 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.14 0.01 0.07 -0.08 0.03 -0.07 -0.24 0.02 -0.26 33 1 0.03 -0.10 0.00 -0.01 0.05 -0.01 0.11 -0.41 -0.09 34 1 -0.05 0.08 -0.00 0.02 -0.09 -0.03 -0.17 0.42 0.09 35 1 0.03 0.05 0.09 -0.02 0.05 0.03 -0.07 0.17 0.10 36 1 0.02 -0.03 -0.08 0.00 0.03 0.00 0.00 0.14 0.01 37 1 0.05 0.02 0.00 0.01 -0.02 -0.04 0.02 -0.08 -0.16 38 1 0.02 0.01 -0.02 -0.02 -0.00 -0.02 0.08 0.01 -0.11 39 1 -0.05 -0.01 -0.05 0.26 0.02 0.22 0.04 -0.00 0.03 40 1 0.05 -0.00 0.06 0.63 0.00 0.52 -0.12 -0.01 -0.06 41 1 0.11 0.02 -0.03 -0.28 -0.06 0.08 -0.22 -0.04 0.02 42 1 -0.06 0.04 0.01 0.13 -0.12 0.03 -0.33 0.27 0.01 43 1 -0.08 -0.02 0.09 0.01 0.00 -0.02 0.05 0.02 -0.07 44 1 0.03 -0.02 -0.01 0.06 -0.01 -0.05 0.09 -0.07 -0.02 45 1 0.34 0.06 -0.06 0.00 -0.00 0.00 0.02 0.00 0.01 46 1 -0.32 -0.19 0.41 0.01 0.01 -0.02 0.04 0.03 -0.08 47 1 -0.30 -0.16 0.31 0.01 0.00 -0.00 0.02 0.00 -0.00 48 1 0.44 0.08 -0.02 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 85 86 87 A A A Frequencies -- 1190.1597 1214.8836 1217.8353 Red. masses -- 1.7923 1.2727 2.4790 Frc consts -- 1.4958 1.1067 2.1662 IR Inten -- 25.3864 3.3069 7.6064 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.04 3 9 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 0.01 -0.04 5 7 0.04 -0.05 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 6 7 -0.01 -0.00 0.01 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 0.00 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 8 7 0.06 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.01 0.00 9 7 0.00 0.00 -0.00 0.03 0.01 -0.02 0.01 0.00 -0.00 10 6 0.02 0.01 -0.03 -0.01 0.00 -0.03 0.11 -0.00 0.19 11 6 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.05 0.02 -0.07 12 6 -0.03 0.04 -0.01 0.00 0.00 0.01 -0.04 -0.04 -0.06 13 6 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.15 -0.03 0.02 14 6 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.04 0.04 15 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.01 0.00 0.03 16 6 -0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.02 0.10 17 6 0.01 0.00 0.00 0.01 -0.00 0.01 -0.04 0.01 -0.08 18 6 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.01 19 6 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.08 0.02 -0.02 20 6 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.05 -0.00 0.04 21 6 0.07 0.05 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 23 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 25 6 -0.08 -0.05 0.14 0.00 0.00 -0.00 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.04 0.00 -0.03 -0.01 0.00 -0.01 27 6 0.00 -0.00 0.00 0.01 -0.02 0.04 0.01 -0.00 0.01 28 6 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 29 6 0.00 -0.00 0.00 0.03 -0.00 0.02 0.00 -0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.09 -0.03 0.04 -0.03 -0.01 0.01 31 6 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 32 1 0.03 0.00 0.03 0.01 -0.00 0.02 -0.22 0.02 -0.22 33 1 -0.06 0.15 -0.01 0.01 -0.03 -0.00 -0.09 0.16 0.01 34 1 -0.02 0.04 -0.01 -0.01 0.02 0.01 0.08 -0.07 -0.03 35 1 0.02 -0.03 -0.01 0.01 -0.02 -0.01 -0.08 0.14 0.06 36 1 -0.00 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.15 0.03 37 1 0.00 0.03 0.04 -0.00 0.01 0.02 0.01 -0.08 -0.13 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 39 1 0.05 0.00 0.05 0.05 0.00 0.05 -0.34 -0.01 -0.38 40 1 0.14 0.00 0.11 -0.03 -0.00 -0.02 0.25 0.01 0.13 41 1 -0.05 -0.01 0.02 -0.07 -0.01 0.01 0.47 0.09 -0.08 42 1 -0.42 0.50 -0.16 -0.00 -0.00 0.00 -0.03 0.05 -0.02 43 1 -0.00 -0.00 0.01 0.07 0.02 -0.06 0.09 0.03 -0.09 44 1 -0.50 0.14 0.37 0.01 -0.00 -0.01 0.00 -0.01 0.01 45 1 -0.01 -0.00 -0.00 -0.39 -0.03 -0.05 -0.10 -0.01 -0.01 46 1 -0.01 -0.00 0.01 -0.15 -0.13 0.31 -0.01 -0.02 0.03 47 1 -0.00 0.00 -0.00 0.29 0.23 -0.48 0.08 0.06 -0.13 48 1 0.00 -0.00 0.00 0.54 0.07 0.06 0.11 0.01 0.01 88 89 90 A A A Frequencies -- 1242.7966 1245.5363 1248.8355 Red. masses -- 2.3267 1.9585 1.9791 Frc consts -- 2.1173 1.7901 1.8186 IR Inten -- 29.2502 7.2906 4.2709 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.02 -0.01 0.03 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 0.03 -0.01 -0.02 0.04 -0.03 -0.02 -0.01 0.01 0.00 6 7 -0.05 -0.01 -0.02 0.01 -0.00 0.02 -0.02 0.00 -0.02 7 7 -0.02 0.03 -0.01 -0.03 0.05 -0.03 0.01 -0.02 0.01 8 7 -0.02 -0.02 0.04 -0.03 -0.04 0.07 0.01 0.01 -0.03 9 7 0.04 0.01 -0.02 -0.04 -0.02 0.02 -0.06 -0.02 0.03 10 6 0.04 0.03 -0.06 0.07 0.04 -0.07 -0.02 -0.01 0.02 11 6 0.05 -0.04 0.03 0.01 -0.06 0.04 0.01 0.02 -0.01 12 6 -0.02 -0.00 0.02 -0.04 -0.01 0.01 0.01 -0.00 -0.00 13 6 -0.03 -0.00 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 14 6 -0.01 0.02 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 15 6 -0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.02 16 6 -0.02 -0.01 0.02 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 0.00 -0.01 0.07 0.00 0.00 -0.02 -0.02 -0.01 0.04 19 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.00 20 6 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 22 6 -0.10 -0.04 0.08 0.04 0.01 -0.03 -0.06 -0.02 0.05 23 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 0.15 0.04 -0.06 -0.05 -0.01 0.02 0.10 0.03 -0.05 25 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 0.04 0.02 -0.04 -0.03 -0.02 0.04 -0.04 -0.03 0.05 27 6 0.08 0.02 -0.02 -0.06 -0.01 0.01 -0.04 -0.00 -0.02 28 6 -0.07 -0.01 0.00 0.04 0.01 -0.01 0.01 0.02 -0.03 29 6 -0.05 -0.03 0.06 0.04 0.02 -0.02 0.03 -0.00 0.02 30 6 -0.10 -0.04 0.05 0.12 0.04 -0.06 0.18 0.06 -0.08 31 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 32 1 -0.02 0.13 0.06 -0.07 0.15 0.08 0.00 -0.04 -0.05 33 1 -0.00 -0.04 -0.05 -0.03 0.02 -0.05 0.02 -0.03 0.01 34 1 0.02 0.14 0.09 0.05 0.16 0.12 -0.02 -0.03 -0.03 35 1 0.06 -0.07 -0.01 0.04 -0.10 -0.06 -0.01 0.04 0.04 36 1 -0.00 -0.08 -0.01 -0.01 -0.07 0.05 0.01 0.01 -0.03 37 1 0.01 0.07 0.10 -0.03 0.06 0.10 0.02 -0.01 -0.03 38 1 0.07 -0.01 -0.10 0.08 -0.01 -0.12 -0.02 0.00 0.03 39 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.01 -0.00 0.01 40 1 0.08 0.00 0.05 0.12 0.00 0.08 -0.04 -0.00 -0.03 41 1 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 42 1 -0.22 0.19 -0.00 -0.37 0.33 -0.01 0.13 -0.12 0.01 43 1 0.49 0.17 -0.40 -0.15 -0.06 0.12 0.37 0.13 -0.31 44 1 0.30 -0.14 -0.16 0.49 -0.22 -0.26 -0.18 0.08 0.09 45 1 0.04 0.03 -0.05 -0.20 -0.04 0.04 -0.54 -0.08 0.03 46 1 0.13 0.06 -0.10 -0.16 -0.08 0.16 -0.27 -0.16 0.34 47 1 -0.13 -0.05 0.07 0.06 0.02 -0.02 -0.03 -0.03 0.04 48 1 -0.25 -0.06 0.05 0.05 0.02 -0.03 -0.23 -0.04 -0.00 91 92 93 A A A Frequencies -- 1266.7934 1278.2826 1330.9727 Red. masses -- 1.7232 1.7317 1.4934 Frc consts -- 1.6293 1.6671 1.5587 IR Inten -- 10.3049 13.6184 6.8864 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 -0.02 0.00 -0.01 0.03 0.00 -0.00 0.00 3 9 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.02 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 5 7 -0.01 0.06 -0.07 0.01 0.03 -0.04 0.00 0.00 -0.00 6 7 0.00 -0.00 0.01 0.00 -0.00 0.00 0.05 0.01 0.02 7 7 0.01 -0.06 0.06 0.00 -0.03 0.03 -0.00 -0.00 0.00 8 7 0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.07 0.09 0.03 0.06 0.00 0.00 0.01 11 6 0.02 -0.06 0.03 0.01 -0.05 -0.00 -0.02 -0.01 -0.01 12 6 0.02 -0.05 0.02 -0.00 -0.04 -0.01 0.00 -0.01 -0.00 13 6 -0.00 -0.01 0.05 -0.11 0.00 -0.11 -0.00 -0.00 -0.00 14 6 0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 0.00 0.00 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.02 0.00 -0.00 16 6 -0.05 -0.02 0.07 0.04 0.02 -0.07 -0.00 0.00 -0.01 17 6 0.02 0.01 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 18 6 0.01 0.00 -0.00 0.01 0.00 0.00 -0.07 -0.01 -0.06 19 6 0.02 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 20 6 0.01 0.00 -0.00 0.00 -0.01 0.04 0.00 0.00 0.00 21 6 -0.06 0.01 0.05 -0.03 0.01 0.02 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.04 23 6 0.02 0.01 -0.04 -0.03 -0.02 0.06 0.01 0.00 0.00 24 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.04 0.04 -0.13 25 6 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.03 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 0.02 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 32 1 -0.09 0.23 0.09 -0.13 0.24 0.03 -0.03 0.03 0.00 33 1 0.10 -0.34 -0.09 0.02 -0.13 -0.06 -0.01 0.02 0.01 34 1 -0.05 0.35 0.16 0.00 0.17 0.08 0.01 0.01 0.01 35 1 0.05 -0.09 -0.05 0.02 -0.04 -0.02 -0.01 -0.01 -0.02 36 1 -0.02 -0.07 0.05 -0.01 -0.02 0.05 0.00 0.00 0.01 37 1 -0.03 0.06 0.10 -0.02 0.03 0.05 -0.02 -0.01 -0.00 38 1 0.11 0.00 -0.13 0.03 -0.01 -0.12 0.01 0.00 -0.01 39 1 -0.27 -0.00 -0.30 0.50 0.00 0.53 -0.01 -0.00 -0.00 40 1 0.21 0.00 0.17 -0.20 0.01 -0.21 0.00 -0.00 0.00 41 1 -0.13 -0.03 0.04 0.34 0.06 -0.06 -0.01 -0.00 0.01 42 1 0.21 -0.24 0.07 0.06 -0.07 0.03 0.00 -0.00 0.00 43 1 -0.03 -0.02 0.03 -0.02 -0.01 0.01 -0.03 -0.01 0.07 44 1 -0.34 0.15 0.18 -0.13 0.05 0.07 0.00 -0.00 0.00 45 1 0.01 0.00 0.00 0.00 -0.00 0.00 0.53 0.06 0.04 46 1 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.25 -0.20 0.44 47 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.19 0.15 -0.30 48 1 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.47 -0.07 -0.02 94 95 96 A A A Frequencies -- 1334.0441 1339.3991 1342.8588 Red. masses -- 4.4407 2.6170 2.1320 Frc consts -- 4.6563 2.7661 2.2651 IR Inten -- 51.1319 34.3149 29.5304 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 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.15 -0.02 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 4 8 0.02 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 5 7 -0.00 -0.01 0.02 0.02 -0.13 0.12 -0.04 0.05 -0.00 6 7 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.01 0.01 -0.01 0.07 -0.06 -0.00 -0.06 0.08 -0.04 8 7 0.01 0.00 -0.01 -0.10 0.01 0.09 0.07 0.00 -0.08 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.01 -0.02 0.09 -0.08 -0.01 0.05 -0.10 -0.04 0.04 11 6 0.01 -0.04 -0.03 0.01 -0.09 -0.05 0.00 -0.09 -0.05 12 6 0.01 0.02 -0.01 -0.01 0.05 -0.06 0.03 -0.00 0.01 13 6 -0.08 0.01 -0.10 0.03 -0.01 0.05 0.03 -0.01 0.07 14 6 0.02 0.01 -0.01 0.03 0.03 -0.02 0.03 0.04 -0.03 15 6 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.02 16 6 -0.08 0.03 -0.21 0.03 0.00 -0.00 0.03 0.00 0.00 17 6 -0.13 -0.04 0.13 0.01 0.01 -0.03 0.01 0.01 -0.04 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 19 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 20 6 0.16 0.02 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 21 6 0.01 0.00 -0.01 0.05 -0.02 -0.03 0.00 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.34 0.06 -0.03 -0.03 -0.01 0.03 -0.05 -0.01 0.04 24 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 25 6 -0.00 -0.01 0.01 0.03 0.12 -0.16 -0.01 -0.10 0.13 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 -0.01 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 -0.09 0.35 0.10 -0.17 0.64 0.21 -0.14 0.69 0.26 33 1 0.01 0.01 -0.03 -0.05 0.11 0.14 -0.01 0.10 0.06 34 1 -0.03 -0.14 -0.09 -0.12 0.25 -0.02 0.04 -0.28 -0.10 35 1 0.00 0.00 -0.02 0.03 -0.02 -0.05 0.03 -0.03 -0.06 36 1 -0.01 -0.00 0.06 -0.04 -0.02 0.15 -0.05 -0.02 0.16 37 1 -0.05 0.01 0.06 -0.08 0.05 0.14 -0.10 0.05 0.15 38 1 0.01 0.01 -0.00 0.06 0.01 -0.10 0.07 0.01 -0.07 39 1 -0.38 -0.06 -0.08 -0.02 0.00 -0.05 -0.02 0.01 -0.07 40 1 0.10 0.00 0.08 -0.03 -0.00 -0.03 -0.05 0.00 -0.04 41 1 -0.51 -0.13 0.27 0.02 0.01 -0.03 0.04 0.02 -0.05 42 1 0.02 -0.00 -0.01 -0.05 0.07 -0.03 0.12 -0.10 -0.01 43 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 44 1 0.02 -0.02 0.01 -0.32 0.29 -0.00 0.25 -0.23 0.01 45 1 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 46 1 0.02 0.02 -0.04 0.01 0.00 -0.01 0.01 0.01 -0.02 47 1 -0.02 -0.01 0.03 -0.00 -0.00 0.01 -0.01 -0.01 0.02 48 1 0.04 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1352.8270 1364.8492 1381.9749 Red. masses -- 4.3705 1.4482 5.9545 Frc consts -- 4.7127 1.5895 6.7003 IR Inten -- 2.8331 3.7288 13.7088 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 0.01 -0.00 0.02 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 5 7 -0.01 -0.01 0.01 0.03 0.06 -0.04 0.02 0.12 -0.15 6 7 -0.09 -0.01 -0.06 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.02 0.02 0.03 -0.10 0.09 8 7 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.08 0.11 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.01 0.00 -0.05 0.01 -0.00 -0.01 -0.01 -0.06 11 6 0.04 0.00 0.01 -0.02 0.01 -0.01 0.03 0.01 0.04 12 6 -0.00 0.03 0.01 0.03 -0.15 -0.05 0.00 -0.01 0.09 13 6 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.07 -0.06 0.29 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 15 6 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.02 16 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.16 0.05 -0.14 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.13 0.00 -0.14 18 6 0.17 0.02 0.12 -0.00 0.00 -0.00 0.03 0.00 0.02 19 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.13 0.01 -0.16 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.20 0.05 -0.09 21 6 0.01 -0.00 -0.00 -0.02 0.01 0.02 -0.03 0.05 -0.03 22 6 0.01 0.02 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.01 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.05 0.24 24 6 0.03 -0.07 0.20 0.02 -0.01 0.02 -0.02 0.00 -0.01 25 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.05 -0.06 26 6 -0.17 -0.00 -0.06 -0.01 -0.00 -0.01 0.01 0.00 0.00 27 6 0.01 0.05 -0.13 0.00 0.01 -0.02 -0.01 -0.01 0.01 28 6 0.02 0.04 -0.09 0.00 0.01 -0.02 -0.00 -0.01 0.02 29 6 -0.08 0.02 -0.09 -0.02 -0.00 -0.00 0.02 0.00 -0.00 30 6 0.17 -0.07 0.27 0.01 -0.01 0.02 -0.01 0.00 -0.02 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.03 -0.01 0.13 -0.07 0.08 -0.12 -0.09 -0.16 33 1 0.04 -0.13 -0.07 -0.22 0.72 0.38 0.01 0.08 -0.25 34 1 -0.02 -0.08 -0.05 0.09 0.35 0.19 0.06 -0.51 -0.11 35 1 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.02 -0.06 0.00 36 1 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.03 -0.06 -0.07 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.04 -0.00 -0.07 38 1 -0.01 -0.00 0.02 0.09 0.01 -0.17 -0.02 -0.00 0.01 39 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.06 0.01 -0.07 40 1 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.08 0.01 0.02 41 1 0.00 0.00 -0.00 -0.06 -0.01 0.01 -0.16 -0.03 0.02 42 1 0.02 -0.01 -0.00 -0.03 0.02 0.02 -0.21 0.22 -0.05 43 1 -0.02 0.01 -0.07 -0.00 0.00 0.00 0.01 0.01 -0.02 44 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.08 0.08 -0.03 45 1 0.23 0.05 -0.05 -0.02 -0.00 -0.01 0.03 0.00 0.00 46 1 -0.10 -0.03 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 47 1 0.27 0.23 -0.50 -0.01 0.00 -0.00 0.03 0.02 -0.03 48 1 -0.44 -0.03 -0.12 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 100 101 102 A A A Frequencies -- 1383.4945 1389.5140 1407.4280 Red. masses -- 2.9725 5.4345 1.7398 Frc consts -- 3.3522 6.1821 2.0305 IR Inten -- 8.5759 8.6145 15.7553 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 -0.01 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 5 7 -0.00 -0.12 0.13 -0.00 0.08 -0.07 0.01 -0.02 0.01 6 7 -0.04 -0.01 -0.02 -0.14 -0.02 -0.09 -0.03 -0.00 -0.03 7 7 -0.02 0.09 -0.08 0.00 -0.04 0.04 0.01 0.00 -0.01 8 7 0.01 0.09 -0.11 0.00 -0.05 0.06 -0.00 0.03 -0.03 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.01 -0.00 -0.03 -0.07 -0.02 0.03 0.07 0.03 -0.02 11 6 0.06 0.03 0.06 0.06 -0.01 0.01 -0.13 -0.01 -0.10 12 6 -0.01 0.00 -0.06 0.02 -0.03 0.02 -0.02 0.01 -0.00 13 6 -0.03 -0.02 0.09 0.04 0.02 -0.08 -0.02 -0.01 0.02 14 6 -0.03 -0.01 0.01 -0.01 -0.01 -0.02 0.04 -0.00 -0.01 15 6 -0.03 0.00 -0.04 -0.02 -0.01 0.00 0.04 -0.01 0.09 16 6 0.05 0.02 -0.05 -0.05 -0.01 0.04 0.02 0.01 -0.00 17 6 -0.05 -0.00 -0.04 0.05 -0.00 0.05 -0.02 0.00 -0.02 18 6 0.09 0.01 0.06 0.29 0.03 0.21 0.05 0.01 0.03 19 6 -0.05 0.00 -0.06 0.04 -0.00 0.06 -0.02 0.00 -0.03 20 6 0.08 0.02 -0.03 -0.08 -0.02 0.02 0.03 0.01 -0.00 21 6 0.02 -0.06 0.05 -0.01 0.04 -0.03 0.01 -0.03 0.02 22 6 -0.01 0.00 -0.03 -0.05 0.00 -0.08 -0.02 -0.00 -0.01 23 6 0.00 -0.01 0.08 0.00 0.02 -0.08 -0.00 -0.01 0.02 24 6 -0.06 0.00 -0.04 -0.17 0.01 -0.11 -0.02 -0.00 -0.01 25 6 -0.02 -0.04 0.06 0.02 0.01 -0.03 -0.02 0.01 0.01 26 6 0.02 0.00 0.00 0.06 0.01 0.00 0.01 0.00 -0.00 27 6 -0.02 -0.02 0.04 -0.08 -0.05 0.12 -0.02 -0.01 0.02 28 6 -0.01 -0.02 0.05 -0.05 -0.07 0.16 -0.01 -0.01 0.03 29 6 0.05 0.01 -0.00 0.17 0.03 -0.01 0.03 0.01 -0.01 30 6 -0.02 0.01 -0.04 -0.05 0.04 -0.13 -0.00 0.01 -0.02 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.23 -0.20 -0.33 -0.18 0.19 -0.09 0.68 -0.12 0.57 33 1 -0.01 -0.06 0.19 -0.05 0.26 0.04 0.02 -0.10 -0.08 34 1 -0.10 0.60 0.16 0.06 -0.28 -0.07 -0.04 0.10 0.03 35 1 0.03 -0.04 0.05 0.07 0.04 0.08 -0.07 0.13 -0.04 36 1 0.03 -0.04 -0.10 -0.05 0.01 0.06 -0.03 0.08 0.13 37 1 0.09 0.00 -0.09 0.03 0.04 0.08 -0.14 -0.03 0.11 38 1 0.12 0.01 -0.18 -0.01 -0.00 0.00 -0.06 -0.00 0.09 39 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.02 40 1 0.04 0.00 0.02 -0.06 -0.00 -0.03 0.04 0.00 0.03 41 1 -0.07 -0.01 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.01 42 1 0.17 -0.20 0.07 -0.07 0.10 -0.04 -0.02 -0.00 0.03 43 1 0.02 0.02 -0.06 0.11 0.06 -0.23 0.04 0.02 -0.06 44 1 0.08 -0.08 0.01 -0.05 0.04 0.00 0.04 -0.02 -0.02 45 1 0.08 0.01 0.01 0.23 0.03 0.01 0.02 0.01 -0.00 46 1 0.00 -0.00 0.00 0.01 0.00 -0.03 0.00 0.01 -0.02 47 1 0.07 0.04 -0.08 0.25 0.16 -0.29 0.04 0.03 -0.06 48 1 -0.03 -0.00 -0.01 -0.13 -0.01 -0.04 -0.04 -0.00 -0.01 103 104 105 A A A Frequencies -- 1413.6051 1422.5810 1457.9319 Red. masses -- 1.2556 4.0579 1.3823 Frc consts -- 1.4783 4.8385 1.7311 IR Inten -- 4.7284 25.7043 110.9006 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 -0.01 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.01 -0.02 0.01 0.02 0.03 -0.05 -0.03 5 7 0.00 0.00 -0.01 -0.08 -0.02 0.08 -0.04 0.02 0.01 6 7 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.01 0.00 -0.13 0.13 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.00 -0.00 0.03 -0.15 0.14 0.00 -0.02 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.01 -0.01 0.04 -0.02 -0.02 -0.02 0.12 -0.00 11 6 0.01 0.02 0.03 -0.04 0.02 -0.00 0.03 -0.03 -0.01 12 6 0.00 -0.00 0.00 0.02 -0.01 -0.02 0.01 -0.04 -0.03 13 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 -0.00 -0.09 -0.11 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 15 6 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 16 6 0.01 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 0.02 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 18 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.01 0.00 -0.00 0.02 0.00 0.00 0.03 0.00 0.00 21 6 -0.00 -0.01 0.01 -0.05 0.21 -0.19 0.01 0.02 -0.03 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 -0.01 0.00 0.00 0.22 -0.15 -0.06 0.00 -0.01 0.01 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 -0.01 -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 -0.05 -0.09 -0.09 0.18 -0.15 0.09 -0.09 0.10 -0.04 33 1 -0.01 0.03 0.01 0.06 -0.25 0.18 0.00 -0.07 0.14 34 1 0.01 -0.00 0.01 0.10 0.20 0.11 0.09 0.21 0.12 35 1 0.13 0.47 0.34 -0.02 0.05 0.01 0.09 -0.02 0.07 36 1 -0.26 0.33 0.35 -0.01 0.03 0.02 -0.05 0.05 0.07 37 1 0.06 0.14 0.52 -0.02 -0.00 0.05 0.09 0.03 0.00 38 1 0.05 0.00 -0.08 0.16 0.01 -0.28 -0.49 -0.05 0.76 39 1 0.00 -0.00 0.01 0.02 0.00 0.03 0.01 -0.02 0.03 40 1 0.00 -0.00 0.01 0.02 -0.00 0.03 0.02 -0.00 0.04 41 1 -0.02 -0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 0.03 42 1 -0.02 0.01 0.01 0.43 -0.21 -0.19 0.02 0.01 -0.03 43 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 44 1 0.01 -0.00 -0.01 -0.29 0.08 0.22 0.04 -0.03 -0.01 45 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 47 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 48 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 106 107 108 A A A Frequencies -- 1463.5456 1478.5468 1492.2221 Red. masses -- 3.2482 3.0605 1.3124 Frc consts -- 4.0993 3.9419 1.7218 IR Inten -- 11.9772 18.2869 7.9157 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.02 0.00 -0.05 0.01 -0.00 0.02 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 4 8 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.01 -0.01 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.00 -0.00 -0.05 0.05 -0.01 -0.01 -0.02 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.04 0.05 -0.03 -0.05 0.05 -0.05 13 6 -0.00 0.00 0.00 0.01 0.03 -0.11 0.00 -0.00 0.03 14 6 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 15 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.19 0.00 0.16 -0.06 0.00 -0.06 17 6 0.00 -0.00 0.00 -0.12 -0.02 -0.00 0.04 0.01 0.00 18 6 -0.12 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.15 -0.03 0.01 0.04 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.15 0.01 0.05 -0.05 -0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.01 22 6 0.04 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.02 -0.16 0.02 -0.01 0.06 24 6 0.08 -0.01 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.16 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.01 -0.03 -0.05 0.07 -0.01 0.02 -0.02 0.01 33 1 0.00 -0.01 0.01 -0.01 -0.21 0.38 -0.01 -0.33 0.58 34 1 0.02 -0.02 -0.00 0.46 -0.22 0.06 0.67 -0.10 0.18 35 1 -0.01 0.01 -0.00 -0.04 0.01 -0.04 -0.02 0.04 0.00 36 1 0.00 0.01 -0.01 0.03 -0.06 -0.04 0.01 -0.03 -0.00 37 1 -0.00 0.00 0.01 -0.06 -0.02 -0.01 -0.05 -0.01 0.01 38 1 0.03 0.00 -0.05 0.12 0.01 -0.22 -0.01 -0.00 -0.02 39 1 -0.00 0.00 -0.00 0.07 -0.02 0.20 -0.03 0.01 -0.06 40 1 -0.00 0.00 -0.00 0.08 -0.04 0.26 -0.01 0.01 -0.07 41 1 0.00 0.00 -0.00 -0.33 -0.09 0.21 0.10 0.03 -0.06 42 1 -0.00 -0.00 0.00 -0.03 0.01 0.02 -0.02 0.02 0.01 43 1 -0.09 -0.03 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.01 0.01 -0.02 0.02 -0.00 -0.02 45 1 -0.51 -0.02 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.06 0.13 -0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.02 0.13 -0.32 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1500.2191 1509.5854 1520.7646 Red. masses -- 1.0424 1.1008 3.8228 Frc consts -- 1.3823 1.4780 5.2091 IR Inten -- 5.6119 4.8517 31.3537 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 0.02 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.27 -0.17 -0.10 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.13 0.09 0.03 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.07 -0.05 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 0.00 -0.01 0.01 -0.02 0.05 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.02 -0.02 0.00 12 6 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.08 0.06 0.04 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 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 -0.01 -0.00 -0.00 0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.15 0.03 0.12 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.14 -0.09 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 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 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 0.05 0.09 0.07 -0.02 0.05 -0.06 0.06 -0.02 33 1 -0.00 -0.01 0.03 -0.02 0.03 0.00 -0.14 0.37 -0.11 34 1 0.04 -0.03 0.00 0.03 -0.06 -0.01 0.10 -0.29 -0.05 35 1 -0.07 -0.34 -0.21 0.54 -0.33 0.31 -0.18 0.13 -0.10 36 1 0.00 0.60 -0.20 -0.22 -0.10 0.44 0.07 0.03 -0.14 37 1 0.59 0.23 0.10 0.26 -0.00 -0.40 -0.09 0.01 0.16 38 1 0.03 0.00 -0.05 0.03 0.00 -0.04 -0.21 -0.02 0.36 39 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 41 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.02 0.02 0.04 -0.18 0.15 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 44 1 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.32 0.11 0.20 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 46 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 47 1 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 112 113 114 A A A Frequencies -- 1527.2760 1554.8630 1583.5832 Red. masses -- 3.4050 3.7023 4.6157 Frc consts -- 4.6796 5.2735 6.8198 IR Inten -- 9.4234 118.1068 77.0382 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 5 7 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.12 -0.14 0.03 6 7 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.07 -0.04 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.14 0.03 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.01 0.00 11 6 -0.03 -0.00 -0.01 -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 -0.02 0.03 -0.01 13 6 -0.00 -0.00 0.00 0.21 0.03 0.03 -0.00 -0.00 0.00 14 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.12 -0.04 0.14 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.14 0.01 -0.17 0.00 0.00 -0.00 18 6 -0.10 -0.07 0.24 -0.00 -0.00 0.00 0.02 0.01 -0.02 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.14 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.03 0.11 -0.00 -0.00 0.00 21 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.23 0.26 -0.06 22 6 0.07 0.05 -0.20 0.00 0.00 -0.00 -0.01 -0.00 0.02 23 6 -0.00 -0.00 0.00 0.24 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.24 0.15 0.08 26 6 0.09 -0.00 0.04 0.00 -0.00 0.00 0.01 0.00 0.00 27 6 0.08 0.07 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 0.03 0.04 -0.08 0.00 0.00 -0.00 0.00 0.01 -0.01 29 6 0.09 -0.02 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.15 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 33 1 0.01 -0.02 0.00 -0.01 0.05 0.01 -0.03 0.14 -0.08 34 1 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.11 0.06 -0.04 35 1 0.08 -0.06 0.04 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.04 0.04 0.07 0.01 -0.00 -0.01 0.00 -0.00 -0.00 37 1 0.08 0.02 -0.04 -0.01 -0.00 0.01 0.00 0.00 0.00 38 1 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 0.01 0.00 39 1 -0.00 -0.00 -0.00 0.44 0.01 0.38 -0.00 -0.00 -0.01 40 1 -0.00 -0.00 -0.00 0.37 0.01 0.26 -0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.08 -0.03 -0.00 0.00 0.00 42 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.45 -0.37 -0.04 43 1 -0.27 -0.07 0.05 -0.00 0.00 -0.00 0.03 0.01 -0.01 44 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.44 -0.16 -0.29 45 1 -0.30 -0.06 0.03 -0.00 -0.00 0.00 -0.04 -0.01 0.00 46 1 -0.27 -0.18 0.39 -0.00 -0.00 0.00 -0.02 -0.01 0.02 47 1 -0.23 -0.16 0.31 -0.00 -0.00 0.00 -0.02 -0.01 0.03 48 1 -0.37 -0.09 0.07 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 115 116 117 A A A Frequencies -- 1584.8270 1598.8712 1631.1508 Red. masses -- 4.3797 9.0696 7.5571 Frc consts -- 6.4812 13.6605 11.8465 IR Inten -- 9.9997 29.4516 1.2471 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 0.00 -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 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.01 -0.00 0.00 -0.38 -0.12 0.18 -0.12 -0.04 0.08 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 11 6 -0.02 -0.00 -0.00 -0.11 -0.02 -0.02 -0.03 -0.01 -0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.07 0.02 -0.01 0.57 0.15 -0.17 0.17 0.05 -0.06 16 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.20 -0.09 0.24 0.03 0.02 -0.08 -0.01 0.03 -0.14 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 -0.02 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 22 6 0.07 0.05 -0.17 -0.04 -0.02 0.09 -0.01 -0.02 0.08 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.21 0.07 -0.10 -0.07 0.03 -0.10 0.18 -0.09 0.34 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.11 0.00 -0.05 0.10 -0.00 0.05 -0.18 0.03 -0.16 27 6 0.01 -0.03 0.07 0.02 -0.03 0.09 -0.01 0.08 -0.23 28 6 -0.05 -0.06 0.14 -0.02 0.03 -0.09 -0.01 -0.09 0.24 29 6 -0.15 -0.02 -0.01 -0.11 0.01 -0.06 0.17 -0.02 0.13 30 6 0.13 0.06 -0.09 0.10 -0.04 0.14 -0.15 0.09 -0.29 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.02 0.00 -0.01 -0.32 0.01 -0.19 -0.11 0.00 -0.07 33 1 -0.00 0.01 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 34 1 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.00 35 1 0.02 -0.01 0.01 0.10 -0.04 0.06 0.03 -0.01 0.02 36 1 -0.01 0.02 0.02 -0.08 0.11 0.14 -0.02 0.03 0.04 37 1 0.02 0.00 -0.00 0.11 0.02 -0.02 0.02 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.01 -0.00 0.04 -0.00 -0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.27 -0.07 0.07 0.04 -0.00 0.04 0.03 0.00 0.07 44 1 0.04 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.43 0.07 -0.04 -0.18 -0.03 0.04 0.25 0.10 -0.15 46 1 0.21 0.11 -0.21 0.11 0.04 -0.05 -0.26 -0.08 0.11 47 1 0.23 0.15 -0.28 -0.11 -0.02 0.02 0.28 0.12 -0.18 48 1 0.39 0.06 0.02 0.16 0.05 -0.05 -0.23 -0.08 0.13 118 119 120 A A A Frequencies -- 1665.0889 1684.5097 1696.8031 Red. masses -- 8.8336 5.9872 7.5642 Frc consts -- 14.4299 10.0097 12.8314 IR Inten -- 37.1505 55.6562 123.8857 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.01 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 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 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 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.09 0.09 -0.38 0.00 0.00 -0.00 -0.22 -0.03 -0.05 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 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.16 -0.07 0.24 -0.01 -0.00 0.00 0.36 0.06 0.01 17 6 0.07 -0.03 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 -0.00 0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 19 6 -0.05 0.04 -0.28 0.00 0.00 -0.00 -0.31 -0.02 -0.17 20 6 0.15 0.07 -0.23 0.01 0.00 -0.00 -0.33 -0.06 0.02 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 -0.10 -0.10 0.45 -0.00 -0.00 0.00 0.24 0.03 0.04 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.07 -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 0.30 0.07 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.10 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.02 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.03 34 1 -0.05 -0.04 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.29 -0.04 -0.08 0.00 -0.00 0.01 -0.18 0.02 -0.30 40 1 0.31 0.05 0.00 -0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.26 -0.02 -0.14 -0.01 -0.00 0.00 0.31 0.08 -0.18 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 43 1 0.00 0.00 -0.00 0.02 0.00 -0.02 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 -0.38 -0.02 -0.09 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.14 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.09 0.14 -0.31 0.00 0.00 -0.01 48 1 -0.00 0.00 -0.00 0.35 0.02 0.10 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2366.9031 3080.8312 3097.5012 Red. masses -- 12.6770 1.0361 1.0834 Frc consts -- 41.8434 5.7941 6.1246 IR Inten -- 64.5684 18.9500 2.9761 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 -0.50 -0.17 0.24 -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 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.01 -0.04 -0.03 -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 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.04 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.69 0.24 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.04 -0.02 0.04 -0.61 -0.38 0.68 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.28 -0.18 0.30 0.06 0.04 -0.07 36 1 -0.00 0.00 0.00 0.57 0.06 0.26 -0.02 -0.01 -0.01 37 1 -0.00 -0.00 -0.00 -0.21 0.56 -0.19 -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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 124 125 126 A A A Frequencies -- 3118.7674 3162.5997 3192.4971 Red. masses -- 1.0630 1.1032 1.1022 Frc consts -- 6.0919 6.5013 6.6186 IR Inten -- 16.6786 20.9703 3.8643 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 -0.01 12 6 -0.06 -0.00 -0.04 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 0.07 -0.05 0.04 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.05 -0.03 0.06 33 1 0.85 0.21 0.07 -0.00 -0.00 -0.00 0.02 0.00 0.00 34 1 -0.16 -0.18 0.40 0.00 0.00 -0.00 0.01 0.01 -0.03 35 1 0.00 0.00 -0.00 0.04 0.00 -0.01 -0.56 -0.33 0.61 36 1 -0.00 -0.00 -0.00 -0.63 -0.09 -0.28 -0.30 -0.03 -0.15 37 1 -0.00 0.00 -0.00 -0.23 0.64 -0.21 0.11 -0.25 0.08 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 0.00 127 128 129 A A A Frequencies -- 3199.2202 3213.7502 3225.5868 Red. masses -- 1.1030 1.0882 1.0894 Frc consts -- 6.6516 6.6219 6.6784 IR Inten -- 0.2233 5.6993 1.1238 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 0.06 0.04 -0.06 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 0.03 -0.07 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.07 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 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.44 -0.11 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.30 -0.33 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 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 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 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 -0.33 0.82 0.00 0.02 -0.04 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.43 0.03 -0.26 47 1 0.00 -0.00 0.00 -0.38 0.03 -0.23 0.02 -0.00 0.01 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.01 -0.31 0.80 130 131 132 A A A Frequencies -- 3234.0503 3236.7825 3241.4890 Red. masses -- 1.0956 1.0885 1.0955 Frc consts -- 6.7513 6.7189 6.7820 IR Inten -- 3.8768 0.1314 1.7217 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 -0.04 -0.01 0.04 -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 -0.02 0.01 -0.06 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 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 -0.04 28 6 -0.07 0.00 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 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 -0.00 -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 0.48 0.17 -0.50 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.03 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.21 -0.09 0.65 -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 -0.01 -0.00 -0.02 -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 -0.17 0.41 0.00 -0.00 0.00 -0.00 0.02 -0.04 46 1 0.07 -0.00 0.04 0.00 -0.00 0.00 0.73 -0.05 0.44 47 1 0.76 -0.06 0.46 -0.00 0.00 -0.00 -0.07 0.00 -0.04 48 1 -0.00 -0.02 0.04 -0.00 -0.00 0.00 -0.01 -0.18 0.47 133 134 135 A A A Frequencies -- 3249.0961 3256.1231 3289.5125 Red. masses -- 1.0954 1.0935 1.0947 Frc consts -- 6.8133 6.8311 6.9794 IR Inten -- 3.0652 0.9048 3.3152 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 0.04 0.01 -0.04 -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 0.06 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.06 -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 -0.05 -0.00 -0.07 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 -0.00 -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 -0.47 -0.16 0.48 0.03 0.01 -0.04 -0.00 -0.00 0.00 40 1 -0.02 -0.01 0.02 -0.65 -0.23 0.71 0.00 0.00 -0.00 41 1 0.23 -0.09 0.67 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 0.63 0.02 0.77 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 -0.02 0.04 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 -- 3292.0232 3295.6547 3622.2372 Red. masses -- 1.0959 1.1013 1.0668 Frc consts -- 6.9975 7.0474 8.2467 IR Inten -- 1.9557 1.3252 303.7745 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 -0.06 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 0.00 -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 0.02 0.02 -0.04 0.03 0.03 -0.06 -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 -0.01 0.05 -0.05 0.00 -0.04 0.04 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 0.01 -0.00 -0.00 0.01 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 -0.16 0.98 -0.10 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 -0.24 -0.23 0.50 -0.31 -0.30 0.66 -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 0.05 -0.55 0.57 -0.04 0.41 -0.43 -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 -- 6310.22336******************** X 0.99959 0.02841 -0.00474 Y -0.02236 0.86915 0.49404 Z 0.01815 -0.49373 0.86942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01373 0.00305 0.00291 Rotational constants (GHZ): 0.28600 0.06348 0.06058 Zero-point vibrational energy 948517.6 (Joules/Mol) 226.70115 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.91 31.92 36.95 49.88 54.61 (Kelvin) 73.57 79.59 101.19 103.42 137.52 174.97 197.49 208.36 234.61 273.43 297.70 308.36 334.74 346.34 354.95 400.57 410.66 419.75 427.80 455.76 486.60 531.66 571.42 587.39 589.56 612.74 637.16 673.38 696.02 749.33 764.74 778.55 815.56 818.13 831.62 868.01 885.44 908.35 916.23 942.51 949.07 972.31 988.02 1010.07 1026.20 1036.67 1054.95 1085.94 1108.25 1113.70 1128.20 1130.03 1207.42 1220.76 1221.19 1231.54 1260.35 1267.76 1306.46 1318.33 1336.50 1398.10 1406.73 1411.75 1432.93 1440.77 1445.34 1470.07 1495.56 1501.65 1522.46 1554.83 1561.62 1620.33 1638.74 1649.73 1661.76 1693.59 1700.68 1712.37 1747.95 1752.19 1788.11 1792.05 1796.80 1822.63 1839.16 1914.97 1919.39 1927.10 1932.07 1946.42 1963.71 1988.35 1990.54 1999.20 2024.97 2033.86 2046.78 2097.64 2105.72 2127.30 2146.97 2158.48 2171.96 2188.04 2197.41 2237.10 2278.42 2280.21 2300.42 2346.86 2395.69 2423.63 2441.32 3405.45 4432.63 4456.61 4487.21 4550.28 4593.29 4602.96 4623.87 4640.90 4653.08 4657.01 4663.78 4674.72 4684.83 4732.87 4736.49 4741.71 5211.59 Zero-point correction= 0.361271 (Hartree/Particle) Thermal correction to Energy= 0.387555 Thermal correction to Enthalpy= 0.388499 Thermal correction to Gibbs Free Energy= 0.301172 Sum of electronic and zero-point Energies= -1793.882700 Sum of electronic and thermal Energies= -1793.856417 Sum of electronic and thermal Enthalpies= -1793.855473 Sum of electronic and thermal Free Energies= -1793.942800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.194 100.875 183.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.922 Vibrational 241.417 94.913 102.758 Vibration 1 0.593 1.987 7.690 Vibration 2 0.593 1.985 6.428 Vibration 3 0.593 1.985 6.138 Vibration 4 0.594 1.983 5.543 Vibration 5 0.594 1.982 5.363 Vibration 6 0.595 1.977 4.773 Vibration 7 0.596 1.975 4.618 Vibration 8 0.598 1.968 4.144 Vibration 9 0.598 1.967 4.101 Vibration 10 0.603 1.952 3.542 Vibration 11 0.609 1.931 3.075 Vibration 12 0.614 1.916 2.842 Vibration 13 0.616 1.908 2.739 Vibration 14 0.623 1.888 2.514 Vibration 15 0.633 1.854 2.227 Vibration 16 0.641 1.830 2.071 Vibration 17 0.644 1.819 2.007 Vibration 18 0.653 1.791 1.858 Vibration 19 0.658 1.778 1.798 Vibration 20 0.661 1.768 1.754 Vibration 21 0.679 1.713 1.543 Vibration 22 0.683 1.701 1.501 Vibration 23 0.687 1.689 1.464 Vibration 24 0.691 1.679 1.432 Vibration 25 0.704 1.642 1.327 Vibration 26 0.719 1.599 1.221 Vibration 27 0.742 1.535 1.082 Vibration 28 0.764 1.476 0.973 Vibration 29 0.773 1.452 0.933 Vibration 30 0.774 1.449 0.927 Vibration 31 0.788 1.414 0.872 Vibration 32 0.802 1.377 0.818 Vibration 33 0.825 1.321 0.743 Vibration 34 0.840 1.286 0.700 Vibration 35 0.876 1.204 0.608 Vibration 36 0.886 1.180 0.584 Vibration 37 0.896 1.159 0.563 Vibration 38 0.923 1.103 0.510 Vibration 39 0.925 1.099 0.507 Vibration 40 0.935 1.079 0.489 Vibration 41 0.962 1.025 0.444 Vibration 42 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.295574-138 -138.529334 -318.975578 Total V=0 0.440321D+28 27.643770 63.652132 Vib (Bot) 0.314433-154 -154.502472 -355.755090 Vib (Bot) 1 0.176288D+02 1.246222 2.869532 Vib (Bot) 2 0.933544D+01 0.970135 2.233818 Vib (Bot) 3 0.806328D+01 0.906512 2.087321 Vib (Bot) 4 0.597063D+01 0.776020 1.786853 Vib (Bot) 5 0.545176D+01 0.736537 1.695938 Vib (Bot) 6 0.404216D+01 0.606614 1.396780 Vib (Bot) 7 0.373513D+01 0.572306 1.317784 Vib (Bot) 8 0.293234D+01 0.467214 1.075801 Vib (Bot) 9 0.286864D+01 0.457676 1.053837 Vib (Bot) 10 0.214889D+01 0.332214 0.764950 Vib (Bot) 11 0.167983D+01 0.225265 0.518692 Vib (Bot) 12 0.148241D+01 0.170969 0.393671 Vib (Bot) 13 0.140222D+01 0.146818 0.338060 Vib (Bot) 14 0.123862D+01 0.092937 0.213996 Vib (Bot) 15 0.105310D+01 0.022469 0.051737 Vib (Bot) 16 0.961094D+00 -0.017234 -0.039683 Vib (Bot) 17 0.925107D+00 -0.033808 -0.077846 Vib (Bot) 18 0.845575D+00 -0.072848 -0.167739 Vib (Bot) 19 0.814305D+00 -0.089213 -0.205420 Vib (Bot) 20 0.792348D+00 -0.101084 -0.232755 Vib (Bot) 21 0.691147D+00 -0.160430 -0.369403 Vib (Bot) 22 0.671661D+00 -0.172850 -0.398001 Vib (Bot) 23 0.654857D+00 -0.183853 -0.423338 Vib (Bot) 24 0.640566D+00 -0.193436 -0.445403 Vib (Bot) 25 0.594573D+00 -0.225794 -0.519911 Vib (Bot) 26 0.549651D+00 -0.259913 -0.598472 Vib (Bot) 27 0.492843D+00 -0.307291 -0.707564 Vib (Bot) 28 0.449710D+00 -0.347067 -0.799151 Vib (Bot) 29 0.433927D+00 -0.362583 -0.834879 Vib (Bot) 30 0.431839D+00 -0.364678 -0.839703 Vib (Bot) 31 0.410446D+00 -0.386744 -0.890510 Vib (Bot) 32 0.389476D+00 -0.409519 -0.942953 Vib (Bot) 33 0.360995D+00 -0.442498 -1.018890 Vib (Bot) 34 0.344608D+00 -0.462675 -1.065349 Vib (Bot) 35 0.309695D+00 -0.509065 -1.172167 Vib (Bot) 36 0.300462D+00 -0.522210 -1.202434 Vib (Bot) 37 0.292483D+00 -0.533899 -1.229349 Vib (Bot) 38 0.272361D+00 -0.564855 -1.300626 Vib (Bot) 39 0.271028D+00 -0.566986 -1.305532 Vib (Bot) 40 0.264162D+00 -0.578130 -1.331194 Vib (Bot) 41 0.246667D+00 -0.607890 -1.399718 Vib (Bot) 42 0.238778D+00 -0.622005 -1.432219 Vib (V=0) 0.468415D+12 11.670631 26.872621 Vib (V=0) 1 0.181359D+02 1.258538 2.897891 Vib (V=0) 2 0.984882D+01 0.993384 2.287352 Vib (V=0) 3 0.857877D+01 0.933425 2.149291 Vib (V=0) 4 0.649153D+01 0.812347 1.870499 Vib (V=0) 5 0.597464D+01 0.776312 1.787524 Vib (V=0) 6 0.457297D+01 0.660198 1.520163 Vib (V=0) 7 0.426845D+01 0.630270 1.451251 Vib (V=0) 8 0.347466D+01 0.540913 1.245498 Vib (V=0) 9 0.341189D+01 0.532995 1.227265 Vib (V=0) 10 0.270629D+01 0.432374 0.995579 Vib (V=0) 11 0.225266D+01 0.352696 0.812113 Vib (V=0) 12 0.206446D+01 0.314807 0.724871 Vib (V=0) 13 0.198870D+01 0.298570 0.687482 Vib (V=0) 14 0.183573D+01 0.263809 0.607442 Vib (V=0) 15 0.166577D+01 0.221615 0.510287 Vib (V=0) 16 0.158338D+01 0.199584 0.459559 Vib (V=0) 17 0.155158D+01 0.190775 0.439275 Vib (V=0) 18 0.148234D+01 0.170948 0.393623 Vib (V=0) 19 0.145556D+01 0.163030 0.375390 Vib (V=0) 20 0.143692D+01 0.157432 0.362500 Vib (V=0) 21 0.135304D+01 0.131312 0.302357 Vib (V=0) 22 0.133733D+01 0.126240 0.290678 Vib (V=0) 23 0.132392D+01 0.121861 0.280594 Vib (V=0) 24 0.131260D+01 0.118134 0.272013 Vib (V=0) 25 0.127686D+01 0.106145 0.244407 Vib (V=0) 26 0.124305D+01 0.094487 0.217564 Vib (V=0) 27 0.120206D+01 0.079928 0.184040 Vib (V=0) 28 0.117249D+01 0.069108 0.159128 Vib (V=0) 29 0.116204D+01 0.065220 0.150174 Vib (V=0) 30 0.116067D+01 0.064709 0.148997 Vib (V=0) 31 0.114689D+01 0.059522 0.137054 Vib (V=0) 32 0.113379D+01 0.054533 0.125567 Vib (V=0) 33 0.111670D+01 0.047936 0.110377 Vib (V=0) 34 0.110725D+01 0.044246 0.101881 Vib (V=0) 35 0.108814D+01 0.036686 0.084472 Vib (V=0) 36 0.108333D+01 0.034762 0.080042 Vib (V=0) 37 0.107926D+01 0.033128 0.076279 Vib (V=0) 38 0.106937D+01 0.029127 0.067068 Vib (V=0) 39 0.106873D+01 0.028869 0.066473 Vib (V=0) 40 0.106549D+01 0.027550 0.063437 Vib (V=0) 41 0.105753D+01 0.024294 0.055940 Vib (V=0) 42 0.105409D+01 0.022877 0.052677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.261695D+08 7.417795 17.080105 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000086 0.000000387 2 9 -0.000000308 0.000000529 0.000000075 3 9 0.000000590 0.000000620 -0.000000230 4 8 0.000000564 -0.000000838 0.000000056 5 7 -0.000000992 -0.000000105 -0.000000432 6 7 0.000000679 -0.000000439 0.000000490 7 7 0.000000683 0.000000244 -0.000001128 8 7 0.000000347 -0.000000159 -0.000000925 9 7 -0.000000667 -0.000001600 0.000001214 10 6 0.000000654 0.000000218 -0.000001152 11 6 0.000000948 -0.000000350 -0.000000436 12 6 0.000000021 0.000000335 0.000001325 13 6 0.000000080 0.000001005 0.000000245 14 6 -0.000000484 0.000000153 0.000000347 15 6 -0.000001853 0.000000366 0.000000415 16 6 -0.000001014 0.000000294 -0.000000262 17 6 -0.000000634 -0.000000029 -0.000001288 18 6 0.000000688 -0.000000026 0.000000860 19 6 0.000000062 0.000000350 0.000000188 20 6 0.000000301 0.000000086 -0.000000050 21 6 0.000000777 0.000000218 0.000000990 22 6 -0.000000878 0.000000296 0.000000042 23 6 -0.000000457 0.000000561 -0.000001176 24 6 -0.000001158 -0.000000222 -0.000000125 25 6 0.000000145 0.000001942 -0.000002498 26 6 -0.000000307 -0.000000432 0.000001801 27 6 0.000000658 -0.000000482 0.000000097 28 6 0.000000917 -0.000000815 -0.000000286 29 6 0.000000637 -0.000000403 0.000000536 30 6 -0.000000627 -0.000000607 0.000000270 31 6 0.000001007 -0.000000612 -0.000000275 32 1 -0.000000907 0.000000707 0.000000475 33 1 -0.000000362 0.000000186 -0.000000108 34 1 0.000000203 0.000000620 -0.000000776 35 1 -0.000000252 -0.000000188 0.000000259 36 1 -0.000000158 -0.000000120 0.000000336 37 1 -0.000000008 -0.000000175 0.000000654 38 1 -0.000000004 0.000000263 -0.000000203 39 1 0.000000384 -0.000000058 -0.000000106 40 1 0.000000035 0.000000991 -0.000000602 41 1 0.000000250 -0.000000130 -0.000000148 42 1 0.000000234 0.000000851 -0.000001131 43 1 -0.000000314 0.000000141 0.000000383 44 1 0.000000773 -0.000000434 -0.000000356 45 1 -0.000000209 -0.000000360 0.000000687 46 1 0.000000153 -0.000000596 0.000000201 47 1 -0.000000325 -0.000000503 0.000000902 48 1 0.000000246 -0.000001203 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000665 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 0.00010 0.00015 0.00035 0.00046 Eigenvalues --- 0.00078 0.00111 0.00113 0.00152 0.00201 Eigenvalues --- 0.00225 0.00260 0.00553 0.00732 0.00825 Eigenvalues --- 0.00900 0.00996 0.01175 0.01392 0.01460 Eigenvalues --- 0.01482 0.01613 0.01707 0.01936 0.02224 Eigenvalues --- 0.02291 0.02627 0.02702 0.02785 0.03193 Eigenvalues --- 0.03255 0.03422 0.03578 0.03808 0.03990 Eigenvalues --- 0.04475 0.04840 0.05021 0.05273 0.05469 Eigenvalues --- 0.05788 0.05980 0.06069 0.06300 0.06384 Eigenvalues --- 0.06452 0.06849 0.07089 0.07636 0.08042 Eigenvalues --- 0.08215 0.08273 0.08754 0.08997 0.09228 Eigenvalues --- 0.09297 0.09792 0.10501 0.10909 0.11022 Eigenvalues --- 0.11506 0.11766 0.12069 0.12461 0.13640 Eigenvalues --- 0.13788 0.15636 0.15963 0.16233 0.16908 Eigenvalues --- 0.18049 0.18971 0.19164 0.19292 0.19958 Eigenvalues --- 0.20788 0.20941 0.21725 0.22028 0.22363 Eigenvalues --- 0.24662 0.25559 0.25923 0.26298 0.26924 Eigenvalues --- 0.27821 0.29618 0.29944 0.30733 0.33136 Eigenvalues --- 0.35466 0.36873 0.39090 0.43286 0.44662 Eigenvalues --- 0.46318 0.47992 0.53205 0.58613 0.60012 Eigenvalues --- 0.61995 0.64676 0.65567 0.68392 0.69478 Eigenvalues --- 0.70910 0.71705 0.73742 0.77567 0.78712 Eigenvalues --- 0.80023 0.83102 0.85875 0.86569 0.86853 Eigenvalues --- 0.88975 0.90266 0.91849 0.93480 0.96858 Eigenvalues --- 0.98109 0.99354 0.99878 1.02052 1.06356 Eigenvalues --- 1.11167 1.13471 1.15303 1.15584 1.20792 Eigenvalues --- 1.24320 1.26394 1.29234 1.30569 1.30651 Eigenvalues --- 1.31932 1.36332 2.70435 Angle between quadratic step and forces= 87.23 degrees. Linear search not attempted -- first point. B after Tr= 0.000003 0.000017 0.000003 Rot= 1.000000 -0.000008 0.000000 -0.000001 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.38885 -0.00000 0.00000 -0.00001 -0.00000 1.38885 Y1 -3.20150 -0.00000 0.00000 -0.00088 -0.00094 -3.20243 Z1 4.95038 0.00000 0.00000 -0.00008 -0.00013 4.95025 X2 -6.71010 -0.00000 0.00000 0.00005 0.00005 -6.71005 Y2 -1.75264 0.00000 0.00000 0.00033 0.00027 -1.75236 Z2 3.36863 0.00000 0.00000 0.00011 0.00008 3.36871 X3 -13.16874 0.00000 0.00000 -0.00012 -0.00011 -13.16885 Y3 -1.66113 0.00000 0.00000 0.00054 0.00056 -1.66057 Z3 -2.68885 -0.00000 0.00000 0.00031 0.00027 -2.68858 X4 -1.45907 0.00000 0.00000 0.00008 0.00008 -1.45899 Y4 0.43178 -0.00000 0.00000 -0.00053 -0.00048 0.43130 Z4 -2.34688 0.00000 0.00000 -0.00020 -0.00020 -2.34708 X5 -3.92863 -0.00000 0.00000 0.00054 0.00053 -3.92811 Y5 3.74141 -0.00000 0.00000 -0.00007 -0.00009 3.74132 Z5 1.39262 -0.00000 0.00000 -0.00029 -0.00024 1.39238 X6 2.91210 0.00000 0.00000 -0.00015 -0.00014 2.91196 Y6 -2.06588 -0.00000 0.00000 -0.00029 -0.00027 -2.06616 Z6 0.49526 0.00000 0.00000 0.00002 -0.00000 0.49526 X7 -3.41210 0.00000 0.00000 0.00057 0.00056 -3.41154 Y7 5.06688 0.00000 0.00000 -0.00027 -0.00025 5.06663 Z7 -0.72513 -0.00000 0.00000 -0.00040 -0.00033 -0.72546 X8 -6.91095 0.00000 0.00000 0.00089 0.00088 -6.91007 Y8 6.60167 -0.00000 0.00000 0.00030 0.00028 6.60194 Z8 1.17378 -0.00000 0.00000 -0.00027 -0.00018 1.17360 X9 16.18220 -0.00000 0.00000 -0.00061 -0.00061 16.18160 Y9 1.94698 -0.00000 0.00000 0.00141 0.00152 1.94850 Z9 -3.23574 0.00000 0.00000 0.00027 0.00032 -3.23542 X10 -2.81296 0.00000 0.00000 0.00007 0.00008 -2.81288 Y10 -0.44856 0.00000 0.00000 -0.00028 -0.00027 -0.44883 Z10 -0.23847 -0.00000 0.00000 -0.00010 -0.00011 -0.23858 X11 -1.66811 0.00000 0.00000 -0.00014 -0.00013 -1.66824 Y11 -3.04688 -0.00000 0.00000 -0.00034 -0.00033 -3.04721 Z11 0.53422 -0.00000 0.00000 0.00004 -0.00001 0.53421 X12 -2.51565 0.00000 0.00000 0.00033 0.00033 -2.51532 Y12 1.47620 0.00000 0.00000 -0.00018 -0.00020 1.47600 Z12 1.94759 0.00000 0.00000 -0.00021 -0.00019 1.94740 X13 -5.61504 0.00000 0.00000 0.00002 0.00002 -5.61502 Y13 -0.79625 0.00000 0.00000 -0.00006 -0.00004 -0.79629 Z13 -0.87499 0.00000 0.00000 0.00002 0.00000 -0.87499 X14 -1.51711 -0.00000 0.00000 -0.00034 -0.00032 -1.51743 Y14 -4.82853 0.00000 0.00000 -0.00050 -0.00046 -4.82899 Z14 -1.73678 0.00000 0.00000 0.00015 0.00008 -1.73670 X15 0.89601 -0.00000 0.00000 -0.00011 -0.00010 0.89591 Y15 -2.73485 0.00000 0.00000 -0.00048 -0.00048 -2.73533 Z15 1.70943 0.00000 0.00000 -0.00001 -0.00005 1.70938 X16 -7.42863 -0.00000 0.00000 0.00001 0.00001 -7.42862 Y16 -1.42518 0.00000 0.00000 0.00024 0.00023 -1.42495 Z16 0.92997 -0.00000 0.00000 0.00011 0.00009 0.93006 X17 -6.47420 -0.00000 0.00000 -0.00003 -0.00002 -6.47422 Y17 -0.47813 -0.00000 0.00000 -0.00016 -0.00011 -0.47824 Z17 -3.34805 -0.00000 0.00000 0.00001 0.00000 -3.34805 X18 4.97887 0.00000 0.00000 -0.00012 -0.00011 4.97876 Y18 -1.87014 -0.00000 0.00000 -0.00041 -0.00041 -1.87056 Z18 2.05616 0.00000 0.00000 -0.00000 -0.00002 2.05614 X19 -9.97089 0.00000 0.00000 -0.00004 -0.00003 -9.97092 Y19 -1.72512 0.00000 0.00000 0.00046 0.00045 -1.72468 Z19 0.38175 0.00000 0.00000 0.00021 0.00018 0.38193 X20 -9.00605 0.00000 0.00000 -0.00007 -0.00006 -9.00611 Y20 -0.76342 0.00000 0.00000 0.00003 0.00008 -0.76334 Z20 -3.99670 -0.00000 0.00000 0.00011 0.00009 -3.99661 X21 -6.03271 0.00000 0.00000 0.00073 0.00072 -6.03199 Y21 4.66161 0.00000 0.00000 0.00027 0.00023 4.66185 Z21 2.47438 0.00000 0.00000 -0.00021 -0.00014 2.47425 X22 4.50647 -0.00000 0.00000 -0.00004 -0.00004 4.50643 Y22 -2.41167 0.00000 0.00000 -0.00075 -0.00079 -2.41246 Z22 4.54942 0.00000 0.00000 -0.00006 -0.00009 4.54933 X23 -10.72084 -0.00000 0.00000 -0.00008 -0.00007 -10.72091 Y23 -1.38144 0.00000 0.00000 0.00034 0.00037 -1.38107 Z23 -2.11026 -0.00000 0.00000 0.00021 0.00018 -2.11008 X24 7.40289 -0.00000 0.00000 -0.00020 -0.00019 7.40270 Y24 -1.08686 -0.00000 0.00000 -0.00011 -0.00009 -1.08695 Z24 0.95955 -0.00000 0.00000 0.00004 0.00003 0.95958 X25 -5.25311 0.00000 0.00000 0.00079 0.00077 -5.25234 Y25 6.76108 0.00000 0.00000 -0.00003 -0.00002 6.76106 Z25 -0.76443 -0.00000 0.00000 -0.00039 -0.00029 -0.76472 X26 9.67179 -0.00000 0.00000 -0.00020 -0.00019 9.67160 Y26 -1.24172 -0.00000 0.00000 0.00021 0.00021 -1.24150 Z26 2.31917 0.00000 0.00000 0.00008 0.00007 2.31924 X27 7.45244 0.00000 0.00000 -0.00028 -0.00028 7.45217 Y27 -0.14798 -0.00000 0.00000 -0.00009 -0.00003 -0.14801 Z27 -1.51868 0.00000 0.00000 0.00004 0.00005 -1.51863 X28 11.93113 0.00000 0.00000 -0.00029 -0.00029 11.93084 Y28 -0.46150 -0.00000 0.00000 0.00056 0.00059 -0.46091 Z28 1.24927 -0.00000 0.00000 0.00013 0.00014 1.24941 X29 9.70408 0.00000 0.00000 -0.00038 -0.00037 9.70371 Y29 0.63451 -0.00000 0.00000 0.00027 0.00035 0.63486 Z29 -2.60578 0.00000 0.00000 0.00010 0.00012 -2.60566 X30 11.95977 -0.00000 0.00000 -0.00039 -0.00038 11.95938 Y30 0.48654 -0.00000 0.00000 0.00061 0.00068 0.48722 Z30 -1.22522 0.00000 0.00000 0.00015 0.00017 -1.22506 X31 14.28782 0.00000 0.00000 -0.00050 -0.00050 14.28732 Y31 1.29164 -0.00000 0.00000 0.00104 0.00113 1.29277 Z31 -2.33553 -0.00000 0.00000 0.00021 0.00025 -2.33528 X32 -2.93693 -0.00000 0.00000 -0.00020 -0.00019 -2.93712 Y32 -3.84456 0.00000 0.00000 -0.00012 -0.00015 -3.84470 Z32 1.96335 0.00000 0.00000 0.00010 0.00005 1.96340 X33 -0.51511 -0.00000 0.00000 0.00038 0.00038 -0.51473 Y33 1.95589 0.00000 0.00000 -0.00037 -0.00039 1.95550 Z33 2.12818 -0.00000 0.00000 -0.00030 -0.00027 2.12791 X34 -3.19944 0.00000 0.00000 0.00031 0.00031 -3.19914 Y34 0.72266 0.00000 0.00000 -0.00002 -0.00007 0.72259 Z34 3.73668 -0.00000 0.00000 -0.00015 -0.00014 3.73654 X35 -0.22106 -0.00000 0.00000 -0.00033 -0.00031 -0.22138 Y35 -4.05614 -0.00000 0.00000 -0.00068 -0.00062 -4.05676 Z35 -3.14135 0.00000 0.00000 0.00006 -0.00000 -3.14135 X36 -3.37959 -0.00000 0.00000 -0.00038 -0.00036 -3.37995 Y36 -5.06104 -0.00000 0.00000 -0.00043 -0.00038 -5.06142 Z36 -2.60033 0.00000 0.00000 0.00022 0.00015 -2.60019 X37 -0.82718 -0.00000 0.00000 -0.00045 -0.00043 -0.82761 Y37 -6.68411 -0.00000 0.00000 -0.00051 -0.00047 -6.68459 Z37 -1.14638 0.00000 0.00000 0.00026 0.00016 -1.14622 X38 -1.79673 -0.00000 0.00000 0.00024 0.00024 -1.79649 Y38 2.24099 0.00000 0.00000 -0.00051 -0.00046 2.24053 Z38 -2.47743 -0.00000 0.00000 -0.00030 -0.00026 -2.47769 X39 -5.08507 0.00000 0.00000 -0.00002 -0.00001 -5.08508 Y39 -0.00667 -0.00000 0.00000 -0.00040 -0.00033 -0.00700 Z39 -4.77938 -0.00000 0.00000 -0.00006 -0.00006 -4.77944 X40 -11.31801 0.00000 0.00000 -0.00005 -0.00004 -11.31805 Y40 -2.20474 0.00000 0.00000 0.00072 0.00068 -2.20406 Z40 1.84779 -0.00000 0.00000 0.00029 0.00024 1.84804 X41 -9.65985 0.00000 0.00000 -0.00010 -0.00009 -9.65994 Y41 -0.51313 -0.00000 0.00000 -0.00006 0.00002 -0.51312 Z41 -5.92293 -0.00000 0.00000 0.00011 0.00009 -5.92284 X42 -6.82983 0.00000 0.00000 0.00074 0.00073 -6.82910 Y42 3.86957 0.00000 0.00000 0.00048 0.00042 3.86999 Z42 4.18011 -0.00000 0.00000 -0.00011 -0.00005 4.18006 X43 5.79228 -0.00000 0.00000 -0.00001 -0.00001 5.79227 Y43 -2.36700 0.00000 0.00000 -0.00094 -0.00100 -2.36800 Z43 6.13603 0.00000 0.00000 -0.00008 -0.00011 6.13592 X44 -5.38323 0.00000 0.00000 0.00088 0.00086 -5.38237 Y44 8.16378 -0.00000 0.00000 -0.00011 -0.00007 8.16371 Z44 -2.24364 -0.00000 0.00000 -0.00047 -0.00035 -2.24399 X45 9.68237 -0.00000 0.00000 -0.00012 -0.00011 9.68225 Y45 -2.00487 -0.00000 0.00000 0.00021 0.00019 -2.00468 Z45 4.22414 0.00000 0.00000 0.00008 0.00006 4.22421 X46 5.68995 0.00000 0.00000 -0.00028 -0.00027 5.68968 Y46 -0.04410 -0.00000 0.00000 -0.00034 -0.00027 -0.04437 Z46 -2.56198 0.00000 0.00000 0.00001 0.00002 -2.56196 X47 13.68510 -0.00000 0.00000 -0.00030 -0.00030 13.68480 Y47 -0.58847 -0.00000 0.00000 0.00082 0.00084 -0.58764 Z47 2.30502 0.00000 0.00000 0.00018 0.00018 2.30521 X48 9.73677 0.00000 0.00000 -0.00045 -0.00044 9.73632 Y48 1.36613 -0.00000 0.00000 0.00028 0.00039 1.36652 Z48 -4.52191 0.00000 0.00000 0.00010 0.00014 -4.52177 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-5.062257D-10 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 0.237850D+01 0.604554D+01 0.201657D+02 x -0.167091D+01 -0.424704D+01 -0.141666D+02 y -0.967330D+00 -0.245871D+01 -0.820137D+01 z 0.138909D+01 0.353072D+01 0.117772D+02 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 0.280646D+03 0.415874D+02 0.462722D+02 aniso 0.218011D+03 0.323058D+02 0.359451D+02 xx 0.405250D+03 0.600518D+02 0.668166D+02 yx 0.268104D+02 0.397289D+01 0.442044D+01 yy 0.180219D+03 0.267058D+02 0.297142D+02 zx -0.205133D+02 -0.303975D+01 -0.338218D+01 zy -0.400652D+02 -0.593706D+01 -0.660586D+01 zz 0.256468D+03 0.380046D+02 0.422859D+02 ---------------------------------------------------------------------- Dipole orientation: 16 5.01127249 -1.10439397 3.21748498 9 -1.93689329 1.01068346 7.39403835 9 -10.65521229 -0.20599151 8.35637765 8 -2.73106900 -0.30460528 -0.52122114 7 -2.40114162 4.62571307 2.05158821 7 2.72535321 -2.17399359 -0.91633741 7 -3.77234350 4.85832233 -0.08715545 7 -5.12392153 7.63621703 2.85561892 7 8.51617393 -2.49106474 -14.04969272 6 -2.02317439 0.00866155 2.01928664 6 -0.22353945 -2.21058182 2.72301307 6 -0.62993775 2.56788541 2.30432380 6 -4.33668753 -0.05618373 3.75742980 6 -1.39361759 -4.75703766 2.01521855 6 2.31101682 -1.91566442 1.48114500 6 -4.20379875 0.44175314 6.34141338 6 -6.72289566 -0.62209994 2.78729694 6 5.20944352 -1.73666206 -1.53627081 6 -6.28502270 0.40871040 7.92917926 6 -8.87014532 -0.68473824 4.30314424 6 -3.25569912 6.26929130 3.78724929 6 6.73342974 -1.12242801 0.47194608 6 -8.61396184 -0.16171474 6.86087008 6 5.96657674 -1.91838015 -4.19816960 6 -5.37296407 6.69169493 0.49419211 6 8.51165171 -1.91334623 -4.93505830 6 4.09036685 -2.09436516 -6.06215869 6 9.17473088 -2.05723749 -7.46441950 6 4.73565458 -2.24182756 -8.59707383 6 7.28509801 -2.21973327 -9.31525890 6 7.96261652 -2.37016945 -11.92660763 1 0.05080984 -2.11488420 4.77342628 1 0.78765675 2.71009229 0.80931033 1 0.29207748 2.74398205 4.13602961 1 -1.62741116 -4.87030522 -0.02969172 1 -3.24054620 -4.98054698 2.91385634 1 -0.16919324 -6.30318966 2.63000673 1 -3.38155818 1.32349233 -1.09605771 1 -6.85711246 -1.03254983 0.78376311 1 -6.09601671 0.81839454 9.92680097 1 -10.71858472 -1.12605862 3.53569680 1 -2.46331684 6.39744203 5.66552964 1 8.72517919 -0.66907664 0.47709711 1 -6.75469856 7.36980660 -0.84876649 1 9.99483944 -1.82396669 -3.51957481 1 2.12533835 -2.10774142 -5.47554483 1 11.14681139 -2.05794768 -8.02837677 1 3.28009868 -2.37178366 -10.03664230 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.237850D+01 0.604554D+01 0.201657D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.237850D+01 0.604554D+01 0.201657D+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 0.280646D+03 0.415874D+02 0.462722D+02 aniso 0.218011D+03 0.323058D+02 0.359451D+02 xx 0.308156D+03 0.456640D+02 0.508080D+02 yx -0.141679D+02 -0.209947D+01 -0.233597D+01 yy 0.165314D+03 0.244970D+02 0.272566D+02 zx -0.641151D+02 -0.950088D+01 -0.105712D+02 zy 0.254162D+02 0.376629D+01 0.419056D+01 zz 0.368467D+03 0.546012D+02 0.607521D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\25-Jul-2023\0\\# p apfd/6-31g(d,p) nosymm freq int=ultrafine\\ gaussian input\\0,1\S,0.734949,-1.694159,2.619628\F,-3.550832,-0.92745 5,1.782602\F,-6.968598,-0.879033,-1.422878\O,-0.772109,0.228489,-1.241 917\N,-2.078944,1.97987,0.736941\N,1.541016,-1.093218,0.262082\N,-1.80 5604,2.681276,-0.383723\N,-3.657115,3.493452,0.621137\N,8.563254,1.030 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WEINBERG Job cpu time: 0 days 4 hours 18 minutes 38.6 seconds. Elapsed time: 0 days 1 hours 4 minutes 54.2 seconds. File lengths (MBytes): RWF= 1624 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 25 04:33:35 2023.