Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12076.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= 12078. 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 27-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion =GD3 IOp(3/174=1000000) IOp(3/175=1217000) IOp(3/176=1378000) ---------------------------------------------------------------------- 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=-40,75=-5,124=31,140=1,174=1000000,175=1217000,176=1378000/1,2,3; 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 0.71795 -1.69002 2.59678 F -3.53468 -0.93693 1.7665 F -6.9833 -0.94936 -1.39424 O -0.80607 0.23351 -1.27211 N -2.0878 1.99765 0.72427 N 1.53838 -1.08016 0.25076 N -1.82761 2.71173 -0.39462 N -3.60027 3.57651 0.69345 N 8.59193 0.99419 -1.67303 C -1.50943 -0.23317 -0.14794 C -0.88688 -1.60141 0.25604 C -1.34398 0.78684 1.00103 C -2.99217 -0.42764 -0.48016 C -0.79668 -2.54314 -0.94624 C 0.46956 -1.43221 0.88469 C -3.93606 -0.77114 0.48104 C -3.46121 -0.27001 -1.78229 C 2.63261 -0.98578 1.08516 C -5.27822 -0.9521 0.21056 C -4.80077 -0.44254 -2.10696 C -3.15449 2.52245 1.34776 C 2.37498 -1.27699 2.39375 C -5.68812 -0.78021 -1.10073 C 3.92521 -0.57591 0.5094 C -2.75996 3.64656 -0.36526 C 5.11475 -0.65461 1.23976 C 3.96617 -0.09123 -0.80142 C 6.31535 -0.25089 0.68319 C 5.16328 0.31362 -1.36643 C 6.34553 0.2378 -0.62593 C 7.58872 0.65644 -1.20651 H -1.55329 -2.03172 1.00929 H -0.28579 1.03641 1.08843 H -1.70127 0.38499 1.94694 H -0.11809 -2.12477 -1.68876 H -1.7794 -2.68097 -1.40144 H -0.41854 -3.51867 -0.63336 H -0.97916 1.18989 -1.3519 H -2.74158 -0.01177 -2.54878 H -5.9763 -1.2153 0.99419 H -5.16296 -0.31929 -3.12004 H -3.55937 2.10627 2.25924 H 3.05405 -1.26223 3.23243 H -2.83001 4.40388 -1.13258 H 5.10944 -1.04639 2.25084 H 3.0424 -0.03769 -1.36466 H 7.23475 -0.31599 1.25366 H 5.18959 0.69128 -2.38222 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 0.717953 -1.690015 2.596779 2 9 0 -3.534675 -0.936925 1.766501 3 9 0 -6.983297 -0.949356 -1.394240 4 8 0 -0.806069 0.233506 -1.272114 5 7 0 -2.087802 1.997653 0.724269 6 7 0 1.538375 -1.080161 0.250762 7 7 0 -1.827609 2.711726 -0.394624 8 7 0 -3.600273 3.576505 0.693451 9 7 0 8.591930 0.994192 -1.673034 10 6 0 -1.509427 -0.233172 -0.147938 11 6 0 -0.886875 -1.601408 0.256044 12 6 0 -1.343984 0.786841 1.001025 13 6 0 -2.992173 -0.427642 -0.480156 14 6 0 -0.796682 -2.543139 -0.946239 15 6 0 0.469563 -1.432210 0.884687 16 6 0 -3.936057 -0.771135 0.481037 17 6 0 -3.461206 -0.270008 -1.782291 18 6 0 2.632608 -0.985779 1.085155 19 6 0 -5.278217 -0.952100 0.210562 20 6 0 -4.800768 -0.442535 -2.106959 21 6 0 -3.154489 2.522448 1.347764 22 6 0 2.374979 -1.276990 2.393749 23 6 0 -5.688120 -0.780207 -1.100728 24 6 0 3.925208 -0.575908 0.509404 25 6 0 -2.759961 3.646564 -0.365259 26 6 0 5.114748 -0.654607 1.239760 27 6 0 3.966172 -0.091233 -0.801421 28 6 0 6.315346 -0.250890 0.683188 29 6 0 5.163283 0.313617 -1.366426 30 6 0 6.345535 0.237799 -0.625929 31 6 0 7.588720 0.656435 -1.206509 32 1 0 -1.553289 -2.031716 1.009291 33 1 0 -0.285785 1.036410 1.088426 34 1 0 -1.701269 0.384990 1.946938 35 1 0 -0.118088 -2.124766 -1.688761 36 1 0 -1.779399 -2.680970 -1.401442 37 1 0 -0.418535 -3.518670 -0.633362 38 1 0 -0.979157 1.189893 -1.351897 39 1 0 -2.741584 -0.011768 -2.548779 40 1 0 -5.976296 -1.215298 0.994185 41 1 0 -5.162955 -0.319285 -3.120044 42 1 0 -3.559373 2.106268 2.259243 43 1 0 3.054047 -1.262235 3.232432 44 1 0 -2.830010 4.403877 -1.132580 45 1 0 5.109437 -1.046392 2.250844 46 1 0 3.042399 -0.037689 -1.364661 47 1 0 7.234746 -0.315990 1.253656 48 1 0 5.189589 0.691278 -2.382217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.397880 0.000000 3 F 8.705519 4.677973 0.000000 4 O 4.581584 4.248339 6.290646 0.000000 5 N 4.997745 3.433866 6.094162 2.956450 0.000000 6 N 2.559064 5.296585 8.679979 3.088898 4.779781 7 N 5.899466 4.571344 6.401865 2.820480 1.352598 8 N 7.071490 4.639697 6.023846 4.779818 2.186617 9 N 9.350710 12.752026 15.698497 9.437254 10.991391 10 C 3.823230 2.874365 5.659456 1.405800 2.464111 11 C 2.839430 3.119914 6.349407 2.389290 3.822918 12 C 3.596225 2.890752 6.368165 2.400561 1.447731 13 C 4.982585 2.366674 4.127567 2.417305 2.854922 14 C 3.946507 4.175582 6.404300 2.795718 5.007632 15 C 1.749120 4.129991 7.808443 3.008926 4.281333 16 C 5.194277 1.356839 3.582471 3.725542 3.337873 17 C 6.217559 3.611662 3.607939 2.750193 3.648475 18 C 2.539067 6.204998 9.930476 4.343716 5.595836 19 C 6.495583 2.336903 2.341515 4.858405 4.375350 20 C 7.357828 4.105010 2.351227 4.136619 4.618501 21 C 5.856679 3.505302 5.850793 4.197391 1.342377 22 C 1.719752 5.952570 10.101165 5.083229 5.781597 23 C 7.452320 3.589274 1.338747 4.989129 4.899940 24 C 3.985581 7.573670 11.079657 5.119955 6.544133 25 C 7.024858 5.113996 6.325966 4.035969 2.087529 26 C 4.716500 8.670045 12.384972 6.492637 7.692655 27 C 4.965359 7.973213 10.999031 4.806380 6.583447 28 C 6.087998 9.933133 13.478036 7.400838 8.698881 29 C 6.283510 9.329178 12.212096 5.970634 7.732090 30 C 6.765500 10.233389 13.403634 7.180739 8.720166 31 C 8.196235 11.623575 14.661429 8.405692 9.958004 32 H 2.792028 2.387012 6.036013 3.300663 4.074648 33 H 3.273532 3.861233 7.413742 2.547057 2.074576 34 H 3.252779 2.267464 6.390913 3.344641 2.060342 35 H 4.387918 5.002286 6.971329 2.491658 5.166897 36 H 4.817108 4.019770 5.484441 3.075430 5.148133 37 H 3.881932 4.704793 7.090586 3.825835 5.921101 38 H 5.173596 4.558337 6.374000 0.975193 2.488380 39 H 6.423525 4.484033 4.494904 2.331577 3.895901 40 H 6.899756 2.575942 2.605638 5.828069 5.051366 41 H 8.315410 5.187591 2.586317 4.764754 5.440911 42 H 5.728980 3.082925 5.865836 4.853700 2.129193 43 H 2.458533 6.757665 11.056774 6.117898 6.584555 44 H 7.976947 6.117629 6.780513 4.637650 3.128686 45 H 4.451860 8.658363 12.630529 7.003041 7.962216 46 H 4.881213 7.339666 10.067104 3.859121 5.901289 47 H 6.794153 10.799491 14.476369 8.446074 9.619932 48 H 7.103273 9.796718 12.322619 6.114720 8.019806 6 7 8 9 10 6 N 0.000000 7 N 5.111240 0.000000 8 N 6.948828 2.252574 0.000000 9 N 7.599774 10.637248 12.685362 0.000000 10 C 3.188330 2.972292 4.426422 10.289303 0.000000 11 C 2.480638 4.462227 5.862136 10.015300 1.556548 12 C 3.515193 2.426296 3.601065 10.291549 1.545288 13 C 4.635287 3.349501 4.216673 11.731838 1.531902 14 C 3.004265 5.383372 6.928113 10.059174 2.545827 15 C 1.291572 4.907733 6.456575 8.854502 2.533852 16 C 5.487980 4.164451 4.365758 12.833817 2.563893 17 C 5.457606 3.672192 4.576494 12.119745 2.545959 18 C 1.379299 5.979534 7.734124 6.858674 4.386729 19 C 6.817913 5.069178 4.853549 14.132125 3.853460 20 C 6.793390 4.660593 5.043428 13.476529 3.835951 21 C 6.017074 2.198261 1.318289 12.224531 3.540734 22 C 2.308905 6.430134 7.883595 7.768363 4.757976 23 C 7.357902 5.253163 5.153554 14.401245 4.320710 24 C 2.453189 6.687354 8.597050 5.385772 5.484963 25 C 6.418497 1.320630 1.353477 11.730762 4.082085 26 C 3.734924 7.886681 9.703214 4.826355 6.781077 27 C 2.824759 6.449028 8.540377 4.830683 5.516282 28 C 4.867662 8.731924 10.628667 3.504974 7.868809 29 C 4.206884 7.454388 9.575461 3.508962 6.805053 30 C 5.061066 8.542488 10.573874 2.591303 7.883573 31 C 6.461121 9.672157 11.718798 1.156787 9.202622 32 H 3.322531 4.954440 5.978465 10.921376 2.139127 33 H 2.917038 2.717231 4.194511 9.297380 2.153540 34 H 3.939413 3.303419 3.919594 10.928187 2.192586 35 H 2.756233 5.290454 7.092604 9.251625 2.808574 36 H 4.037325 5.486089 6.845448 11.006591 2.763308 37 H 3.249230 6.392208 7.888308 10.130909 3.495737 38 H 3.749617 1.988019 4.092629 9.578472 1.937993 39 H 5.224648 3.590704 4.911731 11.411723 2.707631 40 H 7.552564 5.878938 5.356986 14.974282 4.714015 41 H 7.539833 5.266828 5.671146 13.893017 4.710530 42 H 6.338325 3.226236 2.148249 12.820050 3.933164 43 H 3.349742 7.264879 8.610447 7.734546 5.771583 44 H 7.146404 2.100657 2.147612 11.932257 4.920943 45 H 4.093159 8.321332 9.982770 5.629259 7.086949 46 H 2.440989 5.676023 7.837303 5.653067 4.715692 47 H 5.834243 9.695884 11.526621 3.481959 8.856178 48 H 4.837555 7.567946 9.749151 3.488642 7.122038 11 12 13 14 15 11 C 0.000000 12 C 2.543163 0.000000 13 C 2.520317 2.526934 0.000000 14 C 1.529862 3.896170 3.084273 0.000000 15 C 1.504574 2.868218 3.854292 2.487937 0.000000 16 C 3.168199 3.068635 1.390250 3.877214 4.473191 17 C 3.543249 3.653273 1.392981 3.600805 4.890238 18 C 3.667858 4.354600 5.865141 4.279248 2.217713 19 C 4.439319 4.373435 2.445024 4.894257 5.807058 20 C 4.716495 4.808356 2.432638 4.668245 6.140504 21 C 4.831161 2.531894 3.474287 6.040023 5.384005 22 C 3.913403 4.475462 6.147117 4.776828 2.435564 23 C 5.056397 5.073906 2.788824 5.201727 6.502618 24 C 4.926661 5.464720 6.989376 5.318378 3.579884 25 C 5.606753 3.471273 4.082435 6.519542 6.147043 26 C 6.154966 6.621932 8.290464 6.579525 4.723186 27 C 5.191428 5.676053 6.973876 5.358880 4.107001 28 C 7.340187 7.735841 9.381605 7.647900 5.967353 29 C 6.550125 6.940698 8.236893 6.622597 5.490576 30 C 7.514540 7.878904 9.362524 7.671211 6.292689 31 C 8.892279 9.202359 10.661056 8.978863 7.708303 32 H 1.093917 2.826330 2.619522 2.158264 2.113496 33 H 2.830592 1.090738 3.453756 4.148982 2.589623 34 H 2.732789 1.088066 2.866634 4.214581 3.023757 35 H 2.155737 4.149123 3.549834 1.089433 2.729030 36 H 2.170095 4.241126 2.719757 1.091760 3.441456 37 H 2.164782 4.697350 4.025114 1.092038 2.728829 38 H 3.222631 2.414910 2.725543 3.759439 3.738519 39 H 3.719400 3.897714 2.124840 3.571921 4.910989 40 H 5.157144 5.046476 3.420391 5.688305 6.450437 41 H 5.597023 5.726366 3.419509 5.360531 7.000124 42 H 4.990182 2.869137 3.774483 6.286856 5.535572 43 H 4.950231 5.340465 7.143993 5.824957 3.495763 44 H 6.462778 4.454604 4.878066 7.240869 7.001176 45 H 6.343739 6.824180 8.571890 6.880685 4.852182 46 H 4.528918 5.051403 6.111503 4.603357 3.691035 47 H 8.283010 8.653015 10.373449 8.619952 6.866570 48 H 7.010010 7.358195 8.474140 6.954058 6.120499 16 17 18 19 20 16 C 0.000000 17 C 2.366277 0.000000 18 C 6.599878 6.772676 0.000000 19 C 1.381050 2.781769 7.959095 0.000000 20 C 2.748350 1.389101 8.108007 2.420437 0.000000 21 C 3.494246 4.205845 6.772526 4.227994 4.841123 22 C 6.613889 7.246680 1.365135 7.965128 8.511406 23 C 2.360463 2.384109 8.605513 1.384575 1.383444 24 C 7.863740 7.739803 1.473193 9.215957 9.110752 25 C 4.649245 4.223655 7.255488 5.274552 4.890720 26 C 9.083298 9.100972 2.508903 10.448037 10.467233 27 C 8.034438 7.493998 2.477453 9.339375 8.870574 28 C 10.266586 10.082654 3.776797 11.624361 11.462532 29 C 9.348144 8.654211 3.755395 10.635500 10.020103 30 C 10.390113 9.887730 4.267409 11.714401 11.264829 31 C 11.734831 11.103634 5.701898 13.044292 12.470684 32 H 2.746944 3.812701 4.315261 3.959625 4.773115 33 H 4.118328 4.475605 3.550532 5.445107 5.725630 34 H 2.912004 4.175350 4.626464 4.194922 5.169698 35 H 4.595348 3.824306 4.069180 5.622233 4.993224 36 H 3.441275 2.964162 5.340659 4.222473 3.825835 37 H 4.600412 4.596922 4.321841 5.560216 5.553203 38 H 3.993562 2.911549 4.870074 5.050874 4.223701 39 H 3.344128 1.082611 6.560192 3.864284 2.149652 40 H 2.150157 3.863686 8.612443 1.081967 3.405308 41 H 3.831088 2.165170 8.882495 3.392149 1.082918 42 H 3.403433 4.689384 7.019962 4.062651 5.205879 43 H 7.528141 8.281333 2.205638 8.868738 9.533054 44 H 5.532436 4.760854 7.987924 6.040218 5.321749 45 H 9.221114 9.503940 2.738099 10.586548 10.842843 46 H 7.255577 6.521140 2.658647 8.517636 7.888610 47 H 11.206736 11.118565 4.653674 12.572467 12.496533 48 H 9.675448 8.724691 4.623131 10.908628 10.058257 21 22 23 24 25 21 C 0.000000 22 C 6.790054 0.000000 23 C 4.829278 8.801803 0.000000 24 C 7.773337 2.538795 9.749376 0.000000 25 C 2.086561 7.630276 5.358296 7.955237 0.000000 26 C 8.859211 3.037332 11.054213 1.398077 9.115218 27 C 7.883790 3.761253 9.683472 1.398160 7.707284 28 C 9.889936 4.416491 12.146840 2.418387 9.932300 29 C 9.023918 4.944045 10.909628 2.417193 8.653824 30 C 9.968227 5.213286 12.085968 2.794474 9.726134 31 C 11.199235 6.624431 13.354760 4.228989 10.804803 32 H 4.839299 4.232922 4.807836 5.690623 5.965594 33 H 3.241146 3.759701 6.105548 4.546130 3.879130 34 H 2.653222 4.424660 5.151789 5.886176 4.135813 35 H 6.327465 4.858086 5.760111 4.855835 6.483780 36 H 6.043556 5.799439 4.356768 6.373787 6.486360 37 H 6.921374 4.689590 5.957024 5.369717 7.542860 38 H 3.714289 5.600500 5.110647 5.534916 3.190603 39 H 4.666454 7.225551 3.371858 7.356416 4.260457 40 H 4.696633 8.467962 2.158937 9.933963 5.985867 41 H 5.663099 9.388267 2.136793 9.789456 5.393624 42 H 1.080708 6.832354 4.914540 8.140943 3.146360 43 H 7.511439 1.079231 9.769038 2.940212 8.416791 44 H 3.130043 8.473438 5.919842 8.551453 1.080376 45 H 9.046803 2.747882 11.308896 2.157862 9.528654 46 H 7.232771 4.013348 8.766011 2.140362 6.945495 47 H 10.770413 5.083372 13.143785 3.402133 10.872759 48 H 9.321458 5.882683 11.051336 3.400866 8.717636 26 27 28 29 30 26 C 0.000000 27 C 2.408949 0.000000 28 C 1.383544 2.783554 0.000000 29 C 2.780651 1.384272 2.418023 0.000000 30 C 2.406662 2.408408 1.397682 1.397070 0.000000 31 C 3.718010 3.721016 2.452687 2.454759 1.434517 32 H 6.812655 6.124427 8.074224 7.500464 8.379503 33 H 5.661113 4.787717 6.737677 6.020056 6.895738 34 H 6.931014 6.316657 8.140487 7.622700 8.449400 35 H 6.174154 4.647990 7.108208 5.826018 6.963458 36 H 7.655806 6.330746 8.704934 7.561059 8.668055 37 H 6.506048 5.567874 7.599792 6.810323 7.737167 38 H 6.874194 5.138150 7.708904 6.204647 7.421902 39 H 8.745755 6.932068 9.619292 7.999422 9.291683 40 H 11.107922 10.165648 12.333340 11.489138 12.512545 41 H 11.169222 9.421729 12.092173 10.493185 11.788821 42 H 9.159812 8.416086 10.273764 9.614770 10.484398 43 H 2.930263 4.298277 4.261166 5.299215 5.288756 44 H 9.712643 8.154984 10.421200 8.982073 10.089773 45 H 1.084350 3.396425 2.131803 3.864863 3.384214 46 H 3.385000 1.083265 3.866694 2.149783 3.395928 47 H 2.146915 3.867484 1.083959 3.398852 2.151794 48 H 3.864677 2.146623 3.398782 1.084044 2.150907 31 32 33 34 35 31 C 0.000000 32 H 9.783264 0.000000 33 H 8.210904 3.320576 0.000000 34 H 9.814367 2.596449 1.779041 0.000000 35 H 8.207468 3.057441 4.211167 4.692936 0.000000 36 H 9.946754 2.506849 4.716910 4.540690 1.775350 37 H 9.048543 2.489379 4.871440 4.852001 1.774008 38 H 8.585699 4.035294 2.541554 3.471545 3.441203 39 H 10.438552 4.260528 4.512082 4.631538 3.476654 40 H 13.869250 4.497750 6.120538 4.663102 6.507222 41 H 12.931313 5.745739 6.583002 6.176858 5.546081 42 H 11.764074 4.765466 3.637552 2.552035 6.732817 43 H 6.629385 5.173200 4.586394 5.194119 5.918153 44 H 11.072431 6.901774 4.769254 5.187383 7.091335 45 H 4.582549 6.848667 5.898958 6.966127 6.634033 46 H 4.601723 5.543658 4.271783 5.800666 3.801264 47 H 2.668955 8.957287 7.642949 8.990238 8.123648 48 H 2.671953 8.023928 6.491856 8.143667 6.048340 36 37 38 39 40 36 H 0.000000 37 H 1.773031 0.000000 38 H 3.953027 4.795952 0.000000 39 H 3.060526 4.622093 2.445949 0.000000 40 H 5.049868 6.232426 6.021664 4.946154 0.000000 41 H 4.469855 6.239325 4.786244 2.506780 4.288501 42 H 6.283834 7.062008 4.531842 5.317136 4.298219 43 H 6.844545 5.665217 6.579950 8.281027 9.303711 44 H 7.167365 8.296456 3.715299 4.638034 6.782136 45 H 7.966624 6.707405 7.419683 9.259879 11.158010 46 H 5.498911 4.962871 4.204763 5.904004 9.396158 47 H 9.690072 8.508273 8.747845 10.680741 13.244158 48 H 7.803895 7.227255 6.274042 7.964014 11.819988 41 42 43 44 45 41 H 0.000000 42 H 6.114860 0.000000 43 H 10.428913 7.485401 0.000000 44 H 5.630356 4.161183 9.261765 0.000000 45 H 11.614524 9.224294 2.287954 10.207243 0.000000 46 H 8.395743 7.830238 4.757406 7.366584 4.285091 47 H 13.146568 11.108175 4.721142 11.369722 2.458619 48 H 10.427885 10.004483 6.316727 8.925186 4.948856 46 47 48 46 H 0.000000 47 H 4.950637 0.000000 48 H 2.485405 4.291483 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): 0.2835688 0.0631715 0.0603790 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 3110.9592758042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3110.9180833922 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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(RCAM-B3LYP) = -1794.79955246 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0074 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 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 0.13604775D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.24D+02 6.33D+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= 3.40D+01 1.12D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 7.03D-01 1.78D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.88D-03 7.52D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.99D-05 5.78D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.55D-07 3.12D-05. 110 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 5.15D-10 1.49D-06. 25 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.84D-12 9.37D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 6.41D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1002 with 147 vectors. Isotropic polarizability for W= 0.000000 270.45 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 -- -89.00390 -24.81017 -24.79334 -19.22609 -14.51342 Alpha occ. eigenvalues -- -14.45049 -14.41970 -14.40922 -14.40526 -10.37127 Alpha occ. eigenvalues -- -10.36682 -10.35212 -10.34388 -10.34308 -10.32515 Alpha occ. eigenvalues -- -10.32281 -10.31684 -10.31050 -10.30897 -10.29910 Alpha occ. eigenvalues -- -10.29672 -10.29671 -10.29101 -10.28976 -10.28866 Alpha occ. eigenvalues -- -10.28857 -10.28847 -10.28570 -10.28206 -10.27779 Alpha occ. eigenvalues -- -10.25610 -8.06644 -6.03128 -6.02747 -6.02448 Alpha occ. eigenvalues -- -1.32641 -1.31488 -1.18531 -1.12299 -1.06917 Alpha occ. eigenvalues -- -1.00336 -0.98819 -0.97249 -0.96377 -0.94309 Alpha occ. eigenvalues -- -0.91587 -0.89884 -0.88458 -0.86082 -0.85445 Alpha occ. eigenvalues -- -0.85031 -0.83330 -0.81468 -0.75766 -0.73746 Alpha occ. eigenvalues -- -0.72376 -0.72214 -0.71954 -0.70730 -0.68827 Alpha occ. eigenvalues -- -0.68179 -0.66894 -0.64657 -0.63647 -0.62784 Alpha occ. eigenvalues -- -0.62137 -0.61690 -0.60024 -0.59532 -0.57807 Alpha occ. eigenvalues -- -0.57286 -0.56612 -0.55510 -0.54966 -0.54550 Alpha occ. eigenvalues -- -0.54012 -0.53392 -0.52874 -0.52317 -0.51766 Alpha occ. eigenvalues -- -0.51306 -0.51006 -0.50806 -0.50283 -0.49799 Alpha occ. eigenvalues -- -0.48817 -0.47471 -0.47183 -0.46606 -0.46151 Alpha occ. eigenvalues -- -0.44909 -0.44350 -0.43959 -0.43531 -0.43463 Alpha occ. eigenvalues -- -0.43064 -0.42817 -0.42218 -0.41803 -0.41360 Alpha occ. eigenvalues -- -0.39394 -0.39160 -0.36840 -0.36022 -0.35785 Alpha occ. eigenvalues -- -0.35510 -0.34464 -0.34029 -0.33677 -0.32855 Alpha occ. eigenvalues -- -0.32675 -0.31080 -0.28470 Alpha virt. eigenvalues -- -0.02140 0.01351 0.02359 0.03016 0.03625 Alpha virt. eigenvalues -- 0.04382 0.05099 0.09084 0.09605 0.09841 Alpha virt. eigenvalues -- 0.12053 0.12533 0.13733 0.14774 0.15760 Alpha virt. eigenvalues -- 0.16114 0.16538 0.17253 0.17822 0.18454 Alpha virt. eigenvalues -- 0.18858 0.18965 0.19116 0.19768 0.20955 Alpha virt. eigenvalues -- 0.21077 0.21301 0.21810 0.22758 0.23083 Alpha virt. eigenvalues -- 0.23865 0.24202 0.24813 0.25272 0.25729 Alpha virt. eigenvalues -- 0.26050 0.26633 0.27042 0.28267 0.29481 Alpha virt. eigenvalues -- 0.29801 0.30265 0.30730 0.31974 0.32768 Alpha virt. eigenvalues -- 0.34036 0.34755 0.35254 0.35369 0.37009 Alpha virt. eigenvalues -- 0.37939 0.38232 0.39140 0.40264 0.41471 Alpha virt. eigenvalues -- 0.42138 0.42935 0.43474 0.45415 0.46150 Alpha virt. eigenvalues -- 0.48211 0.48816 0.49185 0.50048 0.53022 Alpha virt. eigenvalues -- 0.53740 0.54648 0.55144 0.55629 0.56494 Alpha virt. eigenvalues -- 0.56694 0.56876 0.57428 0.57962 0.59028 Alpha virt. eigenvalues -- 0.59313 0.59712 0.59940 0.60214 0.61184 Alpha virt. eigenvalues -- 0.61657 0.62277 0.62438 0.62990 0.63219 Alpha virt. eigenvalues -- 0.63481 0.63745 0.64265 0.64938 0.65816 Alpha virt. eigenvalues -- 0.66014 0.66091 0.66722 0.67432 0.67752 Alpha virt. eigenvalues -- 0.68692 0.69677 0.70225 0.70595 0.70916 Alpha virt. eigenvalues -- 0.71284 0.71589 0.72046 0.72879 0.73280 Alpha virt. eigenvalues -- 0.73631 0.75056 0.76292 0.76607 0.77532 Alpha virt. eigenvalues -- 0.78475 0.78767 0.79563 0.79904 0.80540 Alpha virt. eigenvalues -- 0.81827 0.82418 0.83084 0.83540 0.83770 Alpha virt. eigenvalues -- 0.83940 0.84664 0.84706 0.85465 0.86244 Alpha virt. eigenvalues -- 0.86893 0.87321 0.87488 0.87594 0.88032 Alpha virt. eigenvalues -- 0.88533 0.89564 0.90437 0.90556 0.91195 Alpha virt. eigenvalues -- 0.91730 0.92644 0.92849 0.93304 0.93611 Alpha virt. eigenvalues -- 0.93920 0.94556 0.95217 0.95472 0.96388 Alpha virt. eigenvalues -- 0.97370 0.98629 0.99503 0.99945 1.00687 Alpha virt. eigenvalues -- 1.00766 1.01751 1.03238 1.03451 1.03865 Alpha virt. eigenvalues -- 1.04724 1.05445 1.05755 1.07141 1.07897 Alpha virt. eigenvalues -- 1.09043 1.10100 1.10772 1.12508 1.14121 Alpha virt. eigenvalues -- 1.15496 1.17172 1.18285 1.18900 1.19511 Alpha virt. eigenvalues -- 1.20941 1.21188 1.22164 1.22688 1.23507 Alpha virt. eigenvalues -- 1.24567 1.25373 1.26810 1.27375 1.28361 Alpha virt. eigenvalues -- 1.28705 1.29440 1.30734 1.31297 1.32647 Alpha virt. eigenvalues -- 1.33716 1.34579 1.35431 1.36919 1.37903 Alpha virt. eigenvalues -- 1.38809 1.39460 1.40714 1.41365 1.42159 Alpha virt. eigenvalues -- 1.42535 1.43447 1.43870 1.43999 1.44691 Alpha virt. eigenvalues -- 1.45100 1.45178 1.45795 1.46649 1.47386 Alpha virt. eigenvalues -- 1.48831 1.49586 1.49827 1.50509 1.51380 Alpha virt. eigenvalues -- 1.52030 1.53858 1.54490 1.55218 1.56591 Alpha virt. eigenvalues -- 1.57720 1.58184 1.59789 1.60370 1.62142 Alpha virt. eigenvalues -- 1.63422 1.64925 1.66788 1.68767 1.69434 Alpha virt. eigenvalues -- 1.70655 1.72034 1.73744 1.74814 1.76610 Alpha virt. eigenvalues -- 1.78438 1.79234 1.80904 1.81746 1.82532 Alpha virt. eigenvalues -- 1.82834 1.83329 1.84803 1.85062 1.86094 Alpha virt. eigenvalues -- 1.86982 1.87175 1.87550 1.88220 1.88546 Alpha virt. eigenvalues -- 1.88752 1.89578 1.91463 1.92071 1.92503 Alpha virt. eigenvalues -- 1.93828 1.94680 1.95266 1.96209 1.97971 Alpha virt. eigenvalues -- 1.98254 1.98960 1.99158 1.99866 2.00636 Alpha virt. eigenvalues -- 2.00802 2.01487 2.01780 2.02363 2.03257 Alpha virt. eigenvalues -- 2.04515 2.04728 2.04994 2.05138 2.06518 Alpha virt. eigenvalues -- 2.07329 2.07871 2.09250 2.10436 2.11771 Alpha virt. eigenvalues -- 2.12050 2.13027 2.13389 2.14253 2.14880 Alpha virt. eigenvalues -- 2.15716 2.16442 2.17221 2.17783 2.18460 Alpha virt. eigenvalues -- 2.18980 2.19593 2.21408 2.22144 2.22702 Alpha virt. eigenvalues -- 2.24086 2.25008 2.27036 2.28504 2.29040 Alpha virt. eigenvalues -- 2.30092 2.31037 2.31258 2.31902 2.32775 Alpha virt. eigenvalues -- 2.33965 2.34199 2.34655 2.35197 2.36612 Alpha virt. eigenvalues -- 2.36755 2.37799 2.37913 2.39403 2.39561 Alpha virt. eigenvalues -- 2.41719 2.42086 2.42247 2.43776 2.44153 Alpha virt. eigenvalues -- 2.45419 2.46629 2.46944 2.47815 2.48172 Alpha virt. eigenvalues -- 2.48842 2.50900 2.51865 2.52465 2.53304 Alpha virt. eigenvalues -- 2.54328 2.55397 2.55563 2.56517 2.56910 Alpha virt. eigenvalues -- 2.57400 2.59035 2.60215 2.60472 2.62070 Alpha virt. eigenvalues -- 2.63185 2.64006 2.64538 2.64830 2.65233 Alpha virt. eigenvalues -- 2.65599 2.66328 2.66831 2.67950 2.68708 Alpha virt. eigenvalues -- 2.68764 2.70880 2.72403 2.72806 2.73116 Alpha virt. eigenvalues -- 2.73933 2.75233 2.75668 2.76324 2.76909 Alpha virt. eigenvalues -- 2.78779 2.79523 2.81837 2.82226 2.83115 Alpha virt. eigenvalues -- 2.83866 2.85257 2.86326 2.87038 2.89706 Alpha virt. eigenvalues -- 2.90041 2.91731 2.91982 2.93440 2.95786 Alpha virt. eigenvalues -- 2.96414 2.98453 2.98518 3.00326 3.01723 Alpha virt. eigenvalues -- 3.04053 3.04930 3.08544 3.11439 3.11655 Alpha virt. eigenvalues -- 3.13050 3.13406 3.15445 3.17321 3.19087 Alpha virt. eigenvalues -- 3.20255 3.25399 3.26079 3.26632 3.26958 Alpha virt. eigenvalues -- 3.30765 3.31982 3.34077 3.36905 3.38235 Alpha virt. eigenvalues -- 3.42682 3.43180 3.45614 3.47466 3.52336 Alpha virt. eigenvalues -- 3.53226 3.54038 3.54568 3.56627 3.58977 Alpha virt. eigenvalues -- 3.60520 3.62378 3.63706 3.85475 3.86414 Alpha virt. eigenvalues -- 3.91452 4.01846 4.08972 4.12252 4.14130 Alpha virt. eigenvalues -- 4.14384 4.15319 4.19832 4.20532 4.21080 Alpha virt. eigenvalues -- 4.23368 4.25398 4.28617 4.33996 4.37989 Alpha virt. eigenvalues -- 4.42372 4.42620 4.47272 4.48587 4.49500 Alpha virt. eigenvalues -- 4.49989 4.54146 4.58383 4.65760 4.69852 Alpha virt. eigenvalues -- 4.70295 4.82162 4.92539 4.97768 5.37044 Alpha virt. eigenvalues -- 5.76809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.407826 -0.000083 -0.000000 0.000024 0.000082 -0.085684 2 F -0.000083 9.104266 -0.000001 0.000017 -0.001113 -0.000001 3 F -0.000000 -0.000001 9.060663 0.000000 -0.000000 -0.000000 4 O 0.000024 0.000017 0.000000 8.199585 -0.005515 0.003357 5 N 0.000082 -0.001113 -0.000000 -0.005515 6.714529 0.000017 6 N -0.085684 -0.000001 -0.000000 0.003357 0.000017 6.836917 7 N -0.000002 -0.000006 -0.000000 -0.016523 0.273771 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000013 -0.076214 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003346 0.000815 0.000000 0.232614 -0.039616 -0.003314 11 C -0.061861 -0.006395 -0.000000 -0.062178 0.003673 -0.063035 12 C 0.003095 -0.002811 -0.000000 -0.043039 0.245201 -0.004138 13 C -0.000199 -0.060091 0.000020 -0.054984 -0.010372 0.000070 14 C 0.003286 0.000100 -0.000000 -0.003717 -0.000081 -0.006776 15 C 0.298573 -0.000036 0.000000 -0.003998 0.000417 0.463783 16 C -0.000081 0.276444 0.003420 0.003305 -0.000589 -0.000002 17 C 0.000005 0.002963 0.003155 -0.006807 0.000784 0.000002 18 C -0.078847 -0.000000 -0.000000 0.000307 -0.000006 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-0.000069 -0.032672 0.005949 0.368479 0.000005 21 C 0.000000 0.001187 0.000002 0.000004 0.000000 0.391006 22 C -0.000057 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.003193 -0.029891 -0.034087 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000474 0.000018 -0.000000 0.000000 0.005405 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 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 -0.004206 -0.000200 -0.000020 0.000005 0.000000 -0.000007 33 H 0.000000 0.000656 -0.000021 -0.000000 -0.000000 -0.000065 34 H -0.000008 0.000105 -0.000039 -0.000001 0.000000 0.002066 35 H -0.026834 -0.000163 0.000053 0.000000 -0.000000 0.000000 36 H -0.029029 -0.000054 0.000056 -0.000001 -0.000003 -0.000000 37 H 0.597153 0.000003 0.000009 -0.000000 0.000000 0.000000 38 H 0.000003 0.362642 -0.000278 -0.000000 0.000001 -0.000020 39 H 0.000009 -0.000278 0.562580 0.000009 -0.004974 0.000000 40 H -0.000000 -0.000000 0.000009 0.567077 -0.000121 0.000015 41 H 0.000000 0.000001 -0.004974 -0.000121 0.579124 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000015 -0.000000 0.531512 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000033 -0.000002 -0.000000 -0.000000 -0.000126 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -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 -0.031580 0.000000 -0.000021 0.000129 -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 0.000004 0.000000 0.000504 -0.000000 -0.000000 5 N 0.000000 0.005202 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004470 0.000000 -0.000007 0.016475 0.000001 -0.000002 7 N 0.000000 -0.050717 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041842 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000579 0.000532 10 C 0.000000 0.000007 -0.000000 0.000004 0.000000 -0.000000 11 C -0.000035 0.000000 0.000000 -0.000073 0.000000 0.000000 12 C 0.000001 -0.000144 0.000000 -0.000003 -0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000002 -0.000000 -0.000000 15 C 0.002147 -0.000000 -0.000002 -0.000416 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000012 -0.000000 -0.000000 0.000000 0.000000 18 C -0.003887 0.000000 -0.012368 -0.012002 -0.000180 -0.000185 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 0.006011 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.358169 -0.000000 0.004868 0.000682 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007149 -0.000000 -0.036032 -0.036125 0.002895 0.003040 25 C 0.000000 0.402673 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002830 -0.000000 0.365903 0.005030 -0.032251 0.000629 27 C -0.000235 0.000000 0.005456 0.372623 0.000612 -0.031604 28 C 0.000100 0.000000 -0.036402 0.000495 0.374431 0.004478 29 C 0.000003 -0.000000 0.000557 -0.037063 0.004455 0.375881 30 C -0.000000 -0.000000 0.003678 0.003589 -0.039027 -0.040788 31 C 0.000000 0.000000 -0.000236 -0.000195 -0.006184 -0.006448 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000004 -0.000000 0.000040 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 0.000168 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 -0.000033 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -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 -0.000126 -0.000000 -0.000000 0.000000 0.000000 43 H 0.531149 -0.000000 0.002043 -0.000010 -0.000001 0.000000 44 H -0.000000 0.551032 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002043 -0.000000 0.612892 -0.000146 -0.005150 0.000016 46 H -0.000010 -0.000000 -0.000146 0.549928 0.000014 -0.004645 47 H -0.000001 0.000000 -0.005150 0.000014 0.580011 -0.000151 48 H 0.000000 0.000000 0.000016 -0.004645 -0.000151 0.577422 Mulliken charges: 1 1 S 0.231788 2 F -0.303842 3 F -0.285500 4 O -0.568977 5 N -0.260926 6 N -0.426787 7 N -0.309342 8 N -0.448360 9 N -0.447037 10 C 0.250910 11 C -0.100420 12 C -0.074446 13 C 0.019413 14 C -0.309069 15 C 0.058023 16 C 0.311185 17 C -0.120183 18 C 0.252163 19 C -0.193307 20 C -0.141062 21 C 0.272005 22 C -0.340353 23 C 0.356462 24 C 0.090678 25 C 0.226208 26 C -0.127180 27 C -0.121144 28 C -0.091860 29 C -0.087042 30 C 0.094699 31 C 0.212341 32 H 0.111417 33 H 0.163916 34 H 0.136655 35 H 0.156227 36 H 0.110935 37 H 0.108200 38 H 0.333651 39 H 0.126752 40 H 0.127358 41 H 0.116696 42 H 0.141533 43 H 0.141994 44 H 0.127916 45 H 0.094951 46 H 0.140995 47 H 0.119942 48 H 0.121824 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.231788 2 F -0.303842 3 F -0.285500 4 O -0.235325 5 N -0.260926 6 N -0.426787 7 N -0.309342 8 N -0.448360 9 N -0.447037 10 C 0.250910 11 C 0.010997 12 C 0.226125 13 C 0.019413 14 C 0.066292 15 C 0.058023 16 C 0.311185 17 C 0.006569 18 C 0.252163 19 C -0.065949 20 C -0.024366 21 C 0.413537 22 C -0.198358 23 C 0.356462 24 C 0.090678 25 C 0.354124 26 C -0.032228 27 C 0.019851 28 C 0.028082 29 C 0.034782 30 C 0.094699 31 C 0.212341 APT charges: 1 1 S -0.173583 2 F -0.496144 3 F -0.585577 4 O -0.677536 5 N -0.313044 6 N -0.546606 7 N -0.337602 8 N -0.499175 9 N -0.406643 10 C 0.514754 11 C 0.043926 12 C 0.249141 13 C -0.203268 14 C -0.014003 15 C 0.394002 16 C 0.532231 17 C 0.034379 18 C 0.180703 19 C -0.206314 20 C -0.157617 21 C 0.341385 22 C -0.071733 23 C 0.688198 24 C 0.222052 25 C 0.271519 26 C -0.142040 27 C -0.163171 28 C 0.021272 29 C 0.058981 30 C -0.037142 31 C 0.270061 32 H 0.003123 33 H -0.009739 34 H 0.052663 35 H 0.051940 36 H -0.006449 37 H -0.010108 38 H 0.388734 39 H 0.096105 40 H 0.089320 41 H 0.060380 42 H 0.093483 43 H 0.093102 44 H 0.065061 45 H 0.044226 46 H 0.097066 47 H 0.048595 48 H 0.051089 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.173583 2 F -0.496144 3 F -0.585577 4 O -0.288802 5 N -0.313044 6 N -0.546606 7 N -0.337602 8 N -0.499175 9 N -0.406643 10 C 0.514754 11 C 0.047049 12 C 0.292066 13 C -0.203268 14 C 0.021380 15 C 0.394002 16 C 0.532231 17 C 0.130484 18 C 0.180703 19 C -0.116994 20 C -0.097237 21 C 0.434868 22 C 0.021369 23 C 0.688198 24 C 0.222052 25 C 0.336580 26 C -0.097814 27 C -0.066104 28 C 0.069867 29 C 0.110070 30 C -0.037142 31 C 0.270061 Electronic spatial extent (au): = 17177.2667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1196 Y= -2.4241 Z= 3.4831 Tot= 5.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.3789 YY= -189.2312 ZZ= -170.1075 XY= -4.1329 XZ= 21.7496 YZ= -4.4748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8064 YY= 10.3413 ZZ= 29.4651 XY= -4.1329 XZ= 21.7496 YZ= -4.4748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -491.3221 YYY= 21.8975 ZZZ= -51.1006 XYY= 7.9394 XXY= -120.6640 XXZ= 176.4267 XZZ= -26.8562 YZZ= 17.1892 YYZ= -37.8696 XYZ= 21.7272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24144.4632 YYYY= -2817.3446 ZZZZ= -1995.6653 XXXY= -524.9186 XXXZ= 1350.9344 YYYX= 358.9570 YYYZ= 80.6049 ZZZX= 16.7270 ZZZY= 168.5156 XXYY= -3788.3772 XXZZ= -3367.9871 YYZZ= -804.2803 XXYZ= 87.4950 YYXZ= 47.9939 ZZXY= -11.3657 N-N= 3.110918083392D+03 E-N=-1.042245048339D+04 KE= 1.781675620692D+03 Exact polarizability: 383.608 24.632 176.631 -17.916 -37.695 251.100 Approx polarizability: 411.714 30.250 220.113 -31.484 -58.959 370.150 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 --- -3.3342 -1.1283 0.0004 0.0008 0.0019 0.3819 Low frequencies --- 11.5985 22.4202 25.0597 Diagonal vibrational polarizability: 42.4523268 126.3643575 39.9326829 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 -- 11.5951 22.4198 25.0595 Red. masses -- 9.1601 7.9161 3.9327 Frc consts -- 0.0007 0.0023 0.0015 IR Inten -- 0.3674 0.2444 0.0232 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.17 -0.02 -0.04 0.01 -0.11 -0.01 -0.01 -0.00 2 9 0.04 0.07 0.04 0.11 -0.01 0.02 0.00 -0.06 -0.01 3 9 -0.05 0.11 0.14 -0.08 -0.05 0.23 -0.01 0.06 -0.00 4 8 -0.00 -0.13 -0.07 -0.08 0.04 -0.13 0.01 -0.02 0.00 5 7 0.12 -0.01 -0.10 -0.01 0.02 -0.06 0.02 -0.02 0.01 6 7 -0.03 -0.05 -0.00 0.02 0.05 -0.08 -0.00 -0.03 -0.00 7 7 0.13 -0.06 -0.13 -0.10 0.02 -0.08 0.04 -0.01 0.02 8 7 0.19 0.05 -0.12 -0.05 -0.02 0.02 0.05 0.01 0.02 9 7 -0.10 0.26 0.09 0.16 -0.09 0.19 -0.03 0.02 -0.02 10 6 0.01 -0.06 -0.04 -0.02 0.03 -0.09 0.00 -0.02 -0.00 11 6 -0.03 -0.07 -0.01 0.02 0.03 -0.13 -0.00 -0.03 -0.01 12 6 0.08 -0.03 -0.08 0.03 0.03 -0.10 0.00 -0.03 0.01 13 6 -0.01 -0.02 0.01 -0.03 0.01 -0.01 0.00 -0.01 -0.00 14 6 -0.05 -0.10 0.01 0.04 0.07 -0.16 -0.00 -0.01 -0.02 15 6 -0.02 -0.09 -0.01 0.01 0.04 -0.11 -0.00 -0.03 -0.01 16 6 0.01 0.04 0.04 0.03 -0.01 0.04 0.00 -0.02 -0.01 17 6 -0.04 -0.04 0.02 -0.11 0.00 0.02 0.00 0.03 0.00 18 6 -0.03 -0.07 -0.00 0.00 0.03 -0.05 -0.01 -0.00 0.01 19 6 -0.01 0.09 0.09 0.02 -0.03 0.13 -0.00 0.00 -0.01 20 6 -0.05 -0.00 0.06 -0.13 -0.01 0.10 -0.00 0.05 0.00 21 6 0.16 0.06 -0.10 0.01 -0.00 0.00 0.03 -0.01 0.01 22 6 -0.02 -0.14 -0.01 -0.03 0.01 -0.06 -0.02 0.01 0.01 23 6 -0.04 0.06 0.09 -0.07 -0.03 0.15 -0.00 0.04 -0.00 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 -0.12 -0.00 -0.03 0.05 0.00 0.03 26 6 -0.04 -0.03 0.00 -0.01 0.03 0.06 -0.04 0.24 0.08 27 6 -0.06 0.07 0.04 0.10 -0.03 -0.01 0.02 -0.20 -0.07 28 6 -0.05 0.04 0.02 0.02 0.01 0.11 -0.05 0.24 0.07 29 6 -0.08 0.14 0.06 0.13 -0.05 0.03 0.01 -0.20 -0.08 30 6 -0.07 0.13 0.05 0.09 -0.04 0.10 -0.02 0.02 -0.01 31 6 -0.09 0.20 0.07 0.13 -0.06 0.15 -0.02 0.02 -0.01 32 1 -0.04 -0.04 0.00 0.03 -0.01 -0.15 -0.00 -0.03 -0.02 33 1 0.09 -0.07 -0.11 0.03 0.05 -0.16 0.01 -0.04 0.02 34 1 0.08 0.02 -0.06 0.09 0.03 -0.08 -0.01 -0.04 0.00 35 1 -0.04 -0.14 0.01 0.05 0.10 -0.14 0.00 -0.01 -0.02 36 1 -0.06 -0.08 0.01 0.05 0.08 -0.18 0.00 -0.01 -0.03 37 1 -0.09 -0.11 0.04 0.04 0.06 -0.19 -0.01 -0.02 -0.03 38 1 0.03 -0.12 -0.10 -0.11 0.04 -0.12 0.02 -0.01 0.02 39 1 -0.05 -0.09 -0.01 -0.17 0.02 -0.02 0.00 0.04 0.01 40 1 0.01 0.14 0.12 0.07 -0.05 0.17 -0.00 -0.01 -0.02 41 1 -0.08 -0.02 0.07 -0.20 -0.02 0.12 -0.00 0.08 0.01 42 1 0.16 0.10 -0.07 0.08 -0.01 0.03 0.02 -0.01 0.01 43 1 -0.02 -0.16 -0.02 -0.05 -0.00 -0.04 -0.02 0.01 0.01 44 1 0.18 -0.04 -0.17 -0.18 -0.01 -0.03 0.07 0.01 0.04 45 1 -0.02 -0.09 -0.02 -0.06 0.07 0.07 -0.06 0.42 0.15 46 1 -0.07 0.08 0.05 0.13 -0.04 -0.06 0.04 -0.37 -0.13 47 1 -0.04 0.03 0.01 -0.01 0.02 0.16 -0.07 0.42 0.14 48 1 -0.09 0.20 0.09 0.18 -0.08 0.02 0.03 -0.37 -0.14 4 5 6 A A A Frequencies -- 34.5515 36.8423 51.2906 Red. masses -- 7.1110 9.5665 8.0645 Frc consts -- 0.0050 0.0077 0.0125 IR Inten -- 1.3444 0.1572 0.2018 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.08 -0.01 0.04 0.05 0.04 -0.07 0.26 0.02 2 9 -0.03 0.35 0.04 0.04 -0.16 -0.02 -0.01 0.02 -0.02 3 9 0.03 0.04 -0.03 -0.04 0.38 0.06 -0.02 0.10 -0.01 4 8 0.03 -0.01 -0.03 0.04 -0.06 0.02 0.01 -0.09 -0.05 5 7 -0.00 -0.02 0.02 -0.05 -0.07 -0.02 0.04 -0.09 0.01 6 7 0.01 -0.01 -0.00 0.04 -0.03 0.02 0.01 -0.16 -0.06 7 7 -0.13 -0.02 -0.01 -0.06 -0.08 -0.03 -0.06 -0.11 -0.02 8 7 -0.14 -0.15 0.09 -0.21 -0.23 -0.17 0.16 0.03 0.23 9 7 -0.00 0.05 0.01 0.02 0.01 -0.01 -0.00 0.08 0.07 10 6 0.03 0.01 -0.02 0.03 -0.06 0.01 0.01 -0.09 -0.04 11 6 0.01 0.01 -0.00 0.04 -0.05 0.03 0.00 -0.10 -0.04 12 6 0.08 0.02 -0.03 -0.01 -0.04 0.01 0.04 -0.10 -0.04 13 6 0.03 0.03 -0.01 0.03 -0.04 0.00 0.00 -0.07 -0.04 14 6 -0.01 -0.02 0.02 0.05 -0.06 0.04 0.01 -0.09 -0.04 15 6 0.01 -0.02 -0.00 0.04 -0.02 0.03 -0.01 -0.06 -0.04 16 6 -0.00 0.19 0.01 0.03 -0.05 -0.00 -0.01 -0.00 -0.03 17 6 0.06 -0.13 -0.04 0.01 0.09 0.03 0.01 -0.10 -0.04 18 6 0.02 -0.04 -0.01 0.03 0.01 0.02 -0.02 0.02 -0.03 19 6 -0.00 0.20 0.01 0.00 0.08 0.02 -0.02 0.06 -0.02 20 6 0.07 -0.13 -0.05 -0.01 0.22 0.05 0.00 -0.05 -0.04 21 6 -0.02 -0.11 0.07 -0.15 -0.17 -0.11 0.17 -0.01 0.17 22 6 0.03 -0.09 -0.01 0.03 0.06 0.03 -0.07 0.26 0.01 23 6 0.03 0.04 -0.02 -0.01 0.22 0.04 -0.01 0.04 -0.02 24 6 0.02 -0.03 -0.00 0.03 0.01 0.01 -0.01 -0.02 -0.03 25 6 -0.21 -0.10 0.04 -0.15 -0.17 -0.12 0.01 -0.04 0.11 26 6 0.01 0.03 0.01 0.04 -0.03 -0.01 -0.02 -0.07 -0.04 27 6 0.02 -0.08 -0.02 0.02 0.04 0.02 -0.01 0.01 -0.02 28 6 0.00 0.05 0.02 0.04 -0.03 -0.02 -0.01 -0.06 -0.02 29 6 0.01 -0.06 -0.02 0.02 0.04 0.01 -0.00 0.03 -0.00 30 6 0.01 0.00 -0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 31 6 0.00 0.03 0.00 0.02 0.01 -0.01 -0.01 0.04 0.04 32 1 -0.01 0.04 0.01 0.05 -0.05 0.03 -0.00 -0.09 -0.05 33 1 0.08 0.07 -0.12 -0.02 -0.00 0.02 0.04 -0.10 -0.07 34 1 0.18 0.02 0.00 -0.01 -0.04 0.01 0.07 -0.11 -0.03 35 1 -0.01 -0.04 0.01 0.05 -0.06 0.04 0.02 -0.10 -0.04 36 1 -0.02 -0.02 0.02 0.05 -0.06 0.04 0.02 -0.09 -0.05 37 1 -0.02 -0.02 0.04 0.05 -0.05 0.04 0.01 -0.10 -0.04 38 1 -0.02 -0.02 -0.07 0.03 -0.06 0.01 -0.03 -0.10 -0.07 39 1 0.09 -0.25 -0.06 0.01 0.10 0.03 0.02 -0.15 -0.05 40 1 -0.03 0.34 0.03 0.00 0.07 0.01 -0.03 0.12 -0.01 41 1 0.09 -0.26 -0.07 -0.03 0.33 0.06 0.00 -0.07 -0.04 42 1 0.07 -0.14 0.10 -0.17 -0.18 -0.12 0.27 0.02 0.22 43 1 0.03 -0.13 -0.02 0.03 0.11 0.03 -0.10 0.44 0.04 44 1 -0.32 -0.11 0.03 -0.18 -0.20 -0.14 -0.04 -0.04 0.12 45 1 0.01 0.08 0.03 0.05 -0.06 -0.02 -0.03 -0.12 -0.06 46 1 0.02 -0.12 -0.04 0.01 0.06 0.03 -0.00 0.04 -0.02 47 1 -0.00 0.10 0.03 0.05 -0.05 -0.03 -0.01 -0.09 -0.02 48 1 0.02 -0.10 -0.03 0.01 0.07 0.02 0.00 0.07 0.01 7 8 9 A A A Frequencies -- 56.5609 64.8213 73.0096 Red. masses -- 8.9664 5.9291 7.4795 Frc consts -- 0.0169 0.0147 0.0235 IR Inten -- 0.8626 0.1767 0.3341 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.13 0.01 -0.04 0.05 -0.03 0.12 -0.05 -0.04 2 9 -0.03 0.01 0.03 -0.01 0.11 0.04 -0.17 0.00 0.03 3 9 0.01 -0.08 -0.01 -0.01 -0.02 0.04 -0.09 0.11 -0.06 4 8 -0.01 0.05 0.06 -0.02 0.00 -0.01 -0.08 -0.06 0.05 5 7 -0.02 0.05 0.02 0.07 -0.04 0.05 -0.08 -0.04 0.01 6 7 0.02 -0.14 -0.06 -0.01 -0.03 -0.04 -0.01 0.09 -0.05 7 7 0.06 0.07 0.05 0.27 0.11 0.19 0.01 -0.04 0.03 8 7 -0.08 -0.01 -0.12 -0.05 -0.16 -0.11 0.06 0.09 0.01 9 7 -0.00 0.38 0.20 0.02 -0.08 0.01 0.21 -0.07 0.16 10 6 -0.02 0.05 0.05 0.00 -0.02 -0.01 -0.08 -0.06 0.05 11 6 -0.03 0.04 0.04 -0.00 -0.04 -0.06 -0.02 -0.02 0.08 12 6 -0.04 0.05 0.05 0.04 -0.06 0.02 -0.12 -0.05 0.05 13 6 -0.02 0.05 0.04 -0.00 -0.01 0.01 -0.07 -0.10 0.03 14 6 -0.09 0.03 0.05 0.01 0.00 -0.09 -0.07 -0.10 0.14 15 6 0.00 0.01 -0.01 -0.01 -0.04 -0.05 0.03 0.03 -0.01 16 6 -0.02 0.01 0.03 -0.01 0.04 0.03 -0.12 -0.02 0.01 17 6 -0.01 0.05 0.04 -0.00 -0.06 0.00 -0.03 -0.14 0.01 18 6 0.04 -0.15 -0.09 -0.03 0.05 -0.02 0.03 0.06 -0.09 19 6 -0.01 -0.03 0.01 -0.01 0.05 0.04 -0.12 0.05 -0.02 20 6 -0.00 0.02 0.03 -0.01 -0.07 0.01 -0.03 -0.09 -0.03 21 6 -0.11 0.00 -0.08 -0.12 -0.21 -0.14 -0.04 0.05 -0.00 22 6 0.04 -0.03 -0.06 -0.05 0.10 -0.01 0.10 -0.01 -0.10 23 6 -0.00 -0.03 0.01 -0.01 -0.01 0.03 -0.08 0.02 -0.04 24 6 0.05 -0.22 -0.11 -0.03 0.05 -0.01 0.03 0.08 -0.09 25 6 0.02 0.04 -0.03 0.19 0.04 0.10 0.08 0.04 0.02 26 6 0.04 -0.18 -0.08 -0.04 0.04 -0.00 0.01 0.07 -0.05 27 6 0.08 -0.24 -0.11 -0.02 0.07 -0.00 0.09 0.07 -0.09 28 6 0.03 -0.10 -0.03 -0.03 0.02 0.01 0.04 0.05 -0.01 29 6 0.07 -0.16 -0.07 -0.01 0.05 0.01 0.12 0.05 -0.05 30 6 0.04 -0.05 -0.01 -0.01 0.02 0.01 0.09 0.04 -0.01 31 6 0.02 0.16 0.09 0.00 -0.03 0.01 0.14 -0.01 0.06 32 1 -0.01 0.06 0.07 -0.01 -0.07 -0.07 0.04 0.00 0.15 33 1 -0.04 0.05 0.08 0.04 -0.07 0.01 -0.12 -0.07 0.09 34 1 -0.06 0.06 0.04 0.05 -0.07 0.02 -0.17 -0.04 0.03 35 1 -0.13 0.01 0.01 0.01 0.03 -0.07 -0.15 -0.11 0.06 36 1 -0.12 0.03 0.09 0.01 0.02 -0.10 -0.10 -0.17 0.22 37 1 -0.09 0.03 0.04 0.00 -0.01 -0.12 -0.00 -0.06 0.17 38 1 0.02 0.06 0.07 0.08 0.02 0.07 -0.07 -0.06 0.05 39 1 -0.01 0.08 0.05 -0.00 -0.09 -0.00 0.00 -0.20 0.02 40 1 -0.01 -0.06 0.00 -0.01 0.09 0.05 -0.16 0.13 -0.03 41 1 0.00 0.02 0.02 -0.01 -0.11 0.01 0.01 -0.11 -0.04 42 1 -0.19 -0.03 -0.13 -0.31 -0.36 -0.29 -0.09 0.07 -0.01 43 1 0.05 0.00 -0.07 -0.07 0.17 0.01 0.13 -0.04 -0.13 44 1 0.07 0.05 -0.03 0.32 0.13 0.18 0.16 0.06 0.03 45 1 0.03 -0.19 -0.08 -0.05 0.02 -0.01 -0.02 0.08 -0.05 46 1 0.09 -0.29 -0.14 -0.02 0.08 -0.01 0.11 0.08 -0.12 47 1 0.01 -0.03 0.01 -0.03 -0.01 0.01 0.01 0.04 0.03 48 1 0.08 -0.14 -0.06 -0.00 0.05 0.01 0.16 0.04 -0.05 10 11 12 A A A Frequencies -- 96.9704 122.8157 139.3156 Red. masses -- 5.8631 4.2922 7.5309 Frc consts -- 0.0325 0.0381 0.0861 IR Inten -- 2.2953 2.8146 3.8742 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.03 0.02 -0.00 0.03 0.01 -0.06 0.06 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.09 -0.04 -0.01 3 9 -0.08 0.13 0.05 -0.01 -0.01 0.04 0.04 0.08 0.04 4 8 -0.06 0.03 -0.06 0.02 -0.08 -0.12 0.04 0.04 0.03 5 7 -0.10 -0.01 -0.05 -0.01 0.01 -0.07 -0.03 0.00 -0.00 6 7 0.06 0.06 0.07 -0.02 0.05 0.03 -0.08 0.11 0.07 7 7 -0.00 0.07 0.03 0.00 0.15 0.03 -0.01 0.00 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.01 0.11 -0.00 0.03 -0.01 9 7 -0.10 0.13 -0.15 0.01 0.01 0.04 0.09 0.02 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.01 0.01 11 6 0.07 0.03 -0.04 -0.02 0.02 0.06 0.02 0.00 -0.00 12 6 -0.09 -0.01 -0.05 0.04 0.04 -0.13 -0.01 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 0.22 0.07 -0.07 -0.09 -0.16 0.20 0.18 0.09 -0.06 15 6 0.03 0.07 0.03 -0.01 0.04 0.04 -0.04 0.02 0.08 16 6 -0.03 -0.04 -0.03 0.05 -0.02 -0.06 0.07 -0.02 0.00 17 6 -0.03 -0.18 -0.06 -0.02 0.04 -0.06 0.07 -0.10 -0.02 18 6 0.05 -0.02 0.08 -0.01 0.01 0.01 -0.07 0.10 0.02 19 6 -0.04 0.04 0.00 0.04 -0.04 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.14 -0.03 -0.03 0.04 -0.02 0.07 -0.10 -0.01 21 6 -0.08 0.00 -0.04 -0.04 -0.09 -0.02 -0.02 0.02 -0.01 22 6 0.03 -0.06 0.07 0.02 -0.02 0.00 -0.01 0.04 0.02 23 6 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.06 -0.00 0.02 24 6 0.07 -0.05 0.08 -0.01 0.00 -0.01 -0.10 0.05 -0.06 25 6 0.06 0.13 0.08 -0.01 0.14 0.13 0.00 0.02 -0.00 26 6 0.09 -0.06 0.05 -0.01 -0.00 -0.01 -0.09 0.00 -0.11 27 6 0.04 -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 -0.06 -0.16 29 6 0.02 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.08 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.09 -0.17 31 6 -0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 -0.01 32 1 0.06 -0.05 -0.09 -0.03 0.15 0.13 -0.03 -0.06 -0.08 33 1 -0.10 0.01 -0.03 0.04 0.08 -0.20 -0.02 0.03 0.03 34 1 -0.10 -0.02 -0.06 0.12 0.04 -0.10 -0.02 0.01 0.01 35 1 0.24 0.14 -0.00 -0.11 -0.29 0.11 0.26 0.16 0.06 36 1 0.26 0.02 -0.14 -0.11 -0.21 0.27 0.24 0.10 -0.19 37 1 0.26 0.08 -0.07 -0.10 -0.12 0.34 0.17 0.08 -0.08 38 1 -0.08 0.03 -0.03 0.07 -0.08 -0.15 0.01 0.03 0.03 39 1 -0.03 -0.24 -0.08 -0.05 0.05 -0.08 0.07 -0.13 -0.03 40 1 -0.05 0.12 0.03 0.07 -0.06 -0.00 0.06 0.05 0.03 41 1 -0.05 -0.17 -0.04 -0.07 0.07 -0.00 0.06 -0.13 -0.01 42 1 -0.14 -0.05 -0.10 -0.05 -0.22 -0.08 -0.03 0.03 -0.01 43 1 0.02 -0.13 0.08 0.03 -0.05 -0.01 0.02 0.01 0.00 44 1 0.14 0.21 0.14 -0.01 0.24 0.23 0.01 0.02 -0.00 45 1 0.11 -0.05 0.05 -0.01 0.00 -0.01 -0.07 0.03 -0.10 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 -0.00 -0.06 47 1 0.09 -0.04 -0.01 -0.01 -0.01 -0.01 -0.08 -0.07 -0.20 48 1 -0.01 -0.07 0.04 -0.01 -0.02 -0.01 -0.16 -0.11 -0.17 13 14 15 A A A Frequencies -- 147.9430 165.0295 193.3820 Red. masses -- 8.3452 6.4423 7.0833 Frc consts -- 0.1076 0.1034 0.1561 IR Inten -- 3.7343 2.0979 0.2166 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.05 0.05 0.10 -0.02 0.05 0.00 2 9 -0.12 0.06 0.01 -0.09 0.07 -0.01 -0.04 -0.18 -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 -0.07 -0.06 -0.05 -0.07 -0.11 0.08 -0.06 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.27 0.15 0.09 6 7 -0.04 0.26 0.07 0.04 -0.12 0.06 -0.01 0.06 0.01 7 7 0.08 -0.07 0.00 0.01 0.01 -0.02 0.12 0.10 0.02 8 7 0.05 -0.13 0.00 0.01 -0.03 0.03 -0.04 -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 0.09 -0.01 11 6 0.01 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.03 0.03 -0.01 -0.06 0.15 0.07 -0.01 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.03 14 6 0.11 -0.01 0.02 0.21 0.05 -0.03 -0.05 0.07 0.06 15 6 -0.01 0.09 0.04 0.02 0.00 0.09 -0.02 0.10 0.01 16 6 -0.09 0.04 -0.00 -0.07 0.03 -0.02 -0.04 -0.07 0.00 17 6 -0.09 0.15 0.03 -0.09 0.12 0.01 -0.00 -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 0.16 0.01 -0.10 0.14 0.01 0.02 -0.20 -0.04 21 6 0.12 -0.08 0.04 0.03 -0.04 -0.01 0.18 -0.01 0.06 22 6 -0.01 0.11 0.05 0.09 -0.13 0.04 0.01 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 0.00 0.11 0.04 0.04 -0.10 -0.02 0.01 -0.05 -0.01 25 6 0.02 -0.12 -0.01 0.00 0.00 0.02 -0.07 -0.08 -0.04 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 -0.09 0.10 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.19 -0.05 -0.06 0.15 -0.06 -0.03 0.05 0.01 31 6 0.04 -0.05 -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 -0.01 0.14 0.04 33 1 0.11 -0.12 -0.09 0.03 -0.02 -0.10 0.19 -0.07 -0.09 34 1 0.12 -0.07 -0.01 0.06 -0.01 -0.04 0.17 0.08 0.01 35 1 0.14 -0.01 0.06 0.34 0.08 0.11 -0.12 0.06 -0.00 36 1 0.14 -0.03 -0.04 0.28 0.10 -0.20 -0.07 0.00 0.13 37 1 0.10 -0.01 0.05 0.14 0.03 -0.02 0.01 0.10 0.08 38 1 -0.01 -0.05 -0.04 -0.03 -0.04 -0.07 -0.09 0.08 -0.04 39 1 -0.10 0.20 0.04 -0.11 0.16 0.01 0.02 -0.19 0.00 40 1 -0.08 -0.07 -0.04 -0.06 -0.05 -0.03 -0.06 -0.04 -0.03 41 1 -0.08 0.22 0.02 -0.10 0.20 0.02 0.05 -0.28 -0.06 42 1 0.16 -0.08 0.05 0.05 -0.08 -0.02 0.27 -0.01 0.10 43 1 0.00 0.03 0.04 0.10 -0.14 0.02 0.03 -0.17 -0.02 44 1 -0.04 -0.16 -0.04 -0.02 0.02 0.04 -0.23 -0.16 -0.11 45 1 0.00 0.03 0.02 0.12 -0.02 -0.05 0.02 -0.03 -0.01 46 1 0.04 0.05 0.01 -0.06 -0.09 0.03 -0.01 -0.05 0.01 47 1 0.05 -0.21 -0.04 0.03 0.19 -0.10 -0.01 0.05 -0.00 48 1 0.08 -0.19 -0.06 -0.16 0.12 -0.01 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 209.5880 217.7530 236.4234 Red. masses -- 6.1975 4.7776 2.1483 Frc consts -- 0.1604 0.1335 0.0707 IR Inten -- 3.3240 2.6779 0.1777 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.08 0.02 0.04 -0.04 0.04 -0.05 2 9 -0.13 -0.06 0.17 0.03 0.01 -0.01 -0.02 0.05 0.06 3 9 0.09 0.05 -0.14 0.01 0.00 0.00 0.05 0.03 -0.02 4 8 -0.08 -0.11 -0.06 0.01 -0.04 0.01 -0.03 0.00 -0.02 5 7 0.01 0.05 -0.15 0.01 -0.00 0.00 -0.02 -0.04 -0.02 6 7 0.01 -0.08 -0.02 -0.12 0.05 -0.03 0.01 0.09 -0.02 7 7 -0.05 0.17 -0.10 0.01 -0.00 0.00 -0.01 -0.03 -0.01 8 7 -0.04 0.02 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 9 7 -0.02 0.03 -0.00 -0.12 -0.04 -0.13 -0.03 -0.03 0.02 10 6 0.02 -0.03 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.02 -0.05 -0.01 -0.03 -0.00 0.04 0.03 0.02 -0.01 12 6 0.08 0.09 -0.10 0.01 0.00 -0.00 0.00 -0.02 -0.01 13 6 0.00 -0.05 0.17 0.01 0.00 -0.01 0.01 -0.03 0.03 14 6 0.00 0.04 -0.09 0.19 0.03 0.03 0.06 -0.04 0.04 15 6 0.02 -0.10 -0.02 -0.06 0.04 0.07 0.00 0.09 -0.03 16 6 -0.04 -0.06 0.14 0.01 0.00 -0.00 0.01 -0.03 0.04 17 6 0.07 -0.01 0.15 0.01 0.01 -0.01 0.03 0.01 0.04 18 6 -0.01 0.02 -0.01 -0.06 0.00 -0.13 0.00 -0.01 -0.01 19 6 -0.03 -0.06 0.03 0.01 -0.00 0.00 0.02 -0.07 0.01 20 6 0.11 0.03 0.07 0.01 0.01 -0.00 0.04 0.05 0.03 21 6 0.02 -0.04 -0.07 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.08 0.00 0.06 -0.02 -0.11 -0.01 -0.06 -0.03 23 6 0.06 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 24 6 -0.01 0.03 -0.00 -0.08 -0.03 -0.14 -0.00 -0.03 -0.00 25 6 -0.07 0.15 0.04 0.00 -0.01 0.00 0.02 -0.01 0.01 26 6 -0.02 0.01 0.00 -0.16 -0.06 -0.03 -0.01 -0.03 0.00 27 6 -0.00 0.02 -0.01 0.02 -0.01 -0.13 -0.02 -0.03 0.00 28 6 -0.01 -0.02 0.01 -0.11 -0.02 0.14 -0.02 0.01 0.01 29 6 0.01 -0.01 -0.00 0.08 0.03 0.03 -0.03 0.00 0.00 30 6 0.01 -0.03 0.00 -0.00 0.03 0.16 -0.04 0.02 0.01 31 6 0.00 -0.02 0.01 -0.01 -0.00 0.14 -0.04 0.01 0.01 32 1 0.01 -0.09 -0.04 -0.06 -0.04 -0.02 0.05 0.01 0.01 33 1 0.08 0.13 -0.18 0.01 -0.00 -0.02 -0.01 0.01 -0.02 34 1 0.14 0.18 -0.04 0.02 0.01 0.01 0.01 -0.02 -0.01 35 1 0.16 -0.00 0.03 0.39 0.02 0.21 -0.32 0.18 -0.19 36 1 0.04 0.24 -0.23 0.29 0.11 -0.22 -0.01 -0.48 0.34 37 1 -0.20 -0.05 -0.13 0.05 -0.00 0.09 0.56 0.15 0.01 38 1 -0.05 -0.11 -0.12 0.03 -0.03 -0.00 -0.02 0.01 0.01 39 1 0.12 -0.01 0.20 0.01 0.01 -0.01 0.04 0.04 0.06 40 1 -0.08 -0.08 -0.03 0.01 -0.00 0.00 0.01 -0.08 -0.01 41 1 0.16 0.08 0.05 0.00 0.01 0.00 0.03 0.11 0.04 42 1 0.06 -0.15 -0.10 0.01 -0.01 0.00 -0.02 -0.02 -0.01 43 1 -0.03 0.16 0.01 0.14 -0.04 -0.18 -0.01 -0.14 -0.03 44 1 -0.12 0.23 0.13 -0.00 -0.01 0.00 0.04 0.01 0.02 45 1 -0.03 0.01 0.00 -0.27 -0.11 -0.05 -0.01 -0.03 0.00 46 1 0.00 0.03 -0.01 0.07 0.00 -0.22 -0.03 -0.04 0.01 47 1 -0.01 -0.04 0.01 -0.17 -0.04 0.23 -0.01 0.02 -0.00 48 1 0.03 -0.02 -0.01 0.20 0.05 0.04 -0.04 0.01 0.01 19 20 21 A A A Frequencies -- 244.5927 250.7542 283.0727 Red. masses -- 7.2333 1.7211 7.7423 Frc consts -- 0.2550 0.0638 0.3655 IR Inten -- 0.4371 0.3293 0.4062 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.04 0.06 -0.03 0.05 0.14 0.05 -0.11 2 9 0.04 -0.28 -0.00 0.01 -0.01 -0.03 -0.08 -0.01 -0.00 3 9 0.08 -0.21 -0.07 -0.03 -0.02 0.01 -0.05 -0.03 0.02 4 8 -0.02 -0.03 -0.03 0.01 0.01 0.02 0.03 0.10 0.00 5 7 -0.02 -0.02 -0.03 0.02 0.03 -0.02 0.03 0.05 0.04 6 7 0.00 0.06 -0.01 -0.00 -0.08 0.01 0.16 -0.15 -0.12 7 7 -0.01 -0.00 -0.01 0.00 0.04 -0.02 0.01 0.04 0.02 8 7 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.01 -0.02 9 7 -0.00 -0.02 0.01 -0.02 0.01 -0.01 -0.19 0.04 0.13 10 6 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.04 0.02 -0.02 11 6 0.01 0.00 -0.01 0.00 -0.03 0.01 0.10 0.03 -0.02 12 6 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.00 0.02 0.02 13 6 -0.01 0.04 0.05 -0.01 0.00 -0.02 0.01 -0.02 -0.01 14 6 0.05 -0.04 0.03 -0.02 0.05 -0.05 0.11 -0.12 0.09 15 6 0.00 0.06 -0.02 0.01 -0.07 0.03 0.14 -0.02 -0.10 16 6 -0.03 0.17 0.07 -0.01 0.01 -0.02 -0.01 0.00 -0.02 17 6 0.03 0.00 0.03 -0.02 -0.00 -0.02 -0.02 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.09 -0.07 -0.06 19 6 -0.08 0.47 0.10 -0.02 0.03 -0.01 -0.02 0.02 -0.02 20 6 0.04 -0.03 0.01 -0.03 -0.00 -0.01 -0.04 0.02 -0.00 21 6 -0.02 -0.02 -0.02 0.02 0.00 -0.01 0.01 0.05 0.02 22 6 -0.01 -0.04 -0.01 0.03 0.06 0.01 0.12 -0.02 -0.06 23 6 0.00 0.17 0.04 -0.03 0.01 -0.01 -0.04 0.01 -0.01 24 6 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.09 0.05 25 6 0.01 0.01 0.01 -0.02 0.02 -0.00 -0.03 0.00 -0.02 26 6 0.01 -0.02 0.00 -0.02 0.01 -0.00 -0.06 0.12 0.12 27 6 -0.01 -0.02 0.00 -0.00 0.02 -0.01 -0.11 0.12 0.07 28 6 -0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.06 -0.04 0.06 29 6 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.11 -0.03 0.02 30 6 -0.02 0.02 0.00 0.00 -0.02 0.01 -0.12 -0.20 0.01 31 6 -0.02 0.01 0.00 0.00 -0.02 0.02 -0.16 -0.20 0.02 32 1 0.03 -0.00 0.00 -0.01 -0.05 -0.01 0.13 0.07 0.03 33 1 -0.02 0.00 0.01 0.02 -0.00 -0.02 -0.00 -0.01 0.08 34 1 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.06 -0.01 -0.01 35 1 -0.04 0.00 -0.04 -0.44 0.35 -0.27 0.23 -0.29 0.11 36 1 0.04 -0.19 0.10 -0.13 -0.33 0.28 0.14 -0.08 0.00 37 1 0.19 0.02 0.06 0.48 0.19 -0.23 -0.03 -0.11 0.26 38 1 -0.02 -0.03 -0.04 -0.00 0.00 0.01 -0.04 0.09 0.02 39 1 0.06 -0.12 0.03 -0.03 -0.01 -0.03 -0.04 0.00 -0.01 40 1 -0.11 0.53 0.10 -0.01 0.03 0.00 -0.00 0.02 -0.00 41 1 0.09 -0.27 -0.04 -0.03 -0.02 -0.01 -0.02 0.03 -0.00 42 1 -0.02 -0.03 -0.02 0.03 -0.01 -0.01 0.02 0.07 0.03 43 1 -0.01 -0.10 -0.01 0.04 0.14 0.00 0.11 0.05 -0.06 44 1 0.02 0.03 0.03 -0.05 0.02 0.01 -0.05 -0.03 -0.05 45 1 0.01 -0.02 0.00 -0.04 0.00 -0.00 -0.11 0.18 0.15 46 1 -0.01 -0.03 0.01 0.00 0.03 -0.02 -0.15 0.16 0.15 47 1 0.00 0.02 -0.01 -0.02 -0.02 0.03 -0.03 -0.03 0.01 48 1 -0.03 0.01 0.00 0.03 -0.01 -0.00 -0.07 -0.03 0.02 22 23 24 A A A Frequencies -- 289.8303 295.1410 309.6313 Red. masses -- 6.2243 4.5949 8.3409 Frc consts -- 0.3081 0.2358 0.4711 IR Inten -- 0.4426 0.0340 3.1401 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.05 -0.04 -0.07 -0.09 -0.07 -0.03 0.06 -0.05 2 9 -0.03 -0.00 0.00 -0.06 -0.00 -0.00 -0.23 -0.06 0.01 3 9 -0.01 -0.01 0.00 -0.04 -0.02 0.03 -0.10 -0.03 0.16 4 8 -0.02 0.05 -0.04 0.08 0.02 0.07 0.40 -0.09 0.23 5 7 -0.03 -0.04 -0.02 0.06 0.12 0.05 0.05 -0.03 -0.17 6 7 0.08 0.14 0.01 0.01 -0.05 -0.03 -0.01 0.14 -0.01 7 7 -0.01 -0.04 -0.01 0.01 0.11 0.02 -0.01 0.06 -0.13 8 7 0.03 -0.00 0.01 -0.07 0.02 -0.02 0.03 -0.07 0.08 9 7 -0.09 -0.16 0.04 0.05 -0.04 -0.03 -0.01 -0.01 0.01 10 6 0.02 0.01 -0.02 0.02 -0.00 0.02 0.08 -0.02 0.06 11 6 0.06 0.03 -0.02 0.02 -0.05 -0.01 -0.00 -0.00 0.04 12 6 0.00 -0.02 -0.01 -0.01 0.04 0.04 0.01 0.00 0.00 13 6 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.04 0.03 -0.01 14 6 -0.15 0.04 -0.05 0.21 -0.17 0.09 -0.05 0.11 -0.05 15 6 0.09 0.02 -0.04 0.01 -0.06 -0.04 0.00 0.08 -0.02 16 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 18 6 0.05 0.14 0.04 -0.03 0.05 0.02 0.00 0.01 -0.01 19 6 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 0.00 0.01 -0.06 20 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.03 -0.03 -0.03 21 6 -0.01 -0.03 -0.01 0.02 0.09 0.02 0.08 -0.12 -0.07 22 6 0.06 0.24 0.05 -0.11 0.17 0.03 0.01 -0.11 -0.03 23 6 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.05 -0.02 -0.03 24 6 0.05 -0.09 0.01 0.01 -0.04 -0.01 0.01 -0.01 0.01 25 6 0.02 -0.01 0.01 -0.07 0.03 -0.03 -0.03 0.06 0.04 26 6 0.04 -0.18 0.00 0.02 -0.07 -0.04 0.01 -0.00 0.01 27 6 -0.03 -0.18 -0.01 0.03 -0.07 -0.03 -0.00 -0.01 0.01 28 6 -0.02 0.00 0.03 0.01 0.01 -0.02 -0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 30 6 -0.14 0.14 0.08 0.01 0.09 0.01 -0.01 0.00 0.00 31 6 -0.16 0.13 0.08 0.02 0.09 0.00 -0.02 0.00 0.00 32 1 0.09 0.06 0.02 0.01 -0.05 -0.01 0.03 -0.04 0.05 33 1 -0.01 0.01 0.00 0.00 -0.02 0.09 0.01 -0.04 0.13 34 1 0.00 -0.04 -0.03 -0.07 0.06 0.03 -0.15 0.09 -0.02 35 1 -0.10 -0.08 -0.07 0.24 -0.18 0.11 -0.07 0.18 -0.02 36 1 -0.19 0.27 -0.01 0.28 -0.38 0.01 -0.07 0.18 -0.03 37 1 -0.36 -0.06 -0.10 0.33 -0.06 0.28 -0.06 0.06 -0.17 38 1 -0.04 0.05 -0.01 0.05 0.02 0.05 0.34 -0.13 0.01 39 1 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.03 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.03 0.01 -0.04 41 1 -0.00 0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.04 -0.05 42 1 -0.02 -0.03 -0.02 0.05 0.10 0.05 0.14 -0.25 -0.10 43 1 0.05 0.30 0.05 -0.16 0.27 0.07 0.02 -0.23 -0.04 44 1 0.05 0.00 0.02 -0.13 -0.01 -0.06 -0.08 0.15 0.13 45 1 0.06 -0.29 -0.04 0.04 -0.13 -0.06 0.01 0.01 0.01 46 1 -0.05 -0.29 0.02 0.04 -0.11 -0.04 -0.01 -0.01 0.02 47 1 0.02 0.03 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.01 48 1 -0.09 -0.05 0.01 -0.00 -0.01 -0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 326.5894 349.1721 370.8710 Red. masses -- 7.5070 7.5782 5.1998 Frc consts -- 0.4718 0.5444 0.4214 IR Inten -- 1.5252 6.1865 2.1412 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 0.10 -0.01 -0.00 -0.02 -0.00 -0.04 -0.03 2 9 -0.23 -0.07 0.09 0.24 0.07 -0.06 0.02 -0.05 -0.00 3 9 0.03 -0.01 0.14 -0.04 0.02 -0.22 -0.09 0.09 -0.11 4 8 -0.04 0.39 -0.10 -0.02 0.27 0.24 0.12 -0.04 -0.04 5 7 -0.03 -0.11 -0.10 0.06 -0.06 -0.20 -0.11 -0.10 0.00 6 7 -0.04 -0.08 0.05 0.00 -0.00 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.08 -0.07 -0.01 0.03 -0.17 -0.04 -0.13 0.02 8 7 0.08 -0.03 0.03 0.07 -0.08 0.07 0.05 0.03 0.00 9 7 0.03 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.10 -0.13 -0.05 -0.02 0.09 0.07 0.09 -0.01 11 6 0.02 0.08 -0.08 -0.00 -0.01 0.02 -0.01 0.07 0.02 12 6 -0.00 -0.05 -0.04 -0.03 -0.04 0.04 0.14 0.08 -0.03 13 6 0.06 0.04 0.01 -0.05 -0.04 0.01 -0.03 0.23 0.06 14 6 -0.01 -0.09 0.06 0.02 -0.05 0.06 0.07 0.04 0.07 15 6 -0.03 -0.05 0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.02 0.01 -0.03 0.09 0.03 17 6 0.03 0.02 0.01 -0.06 -0.02 0.03 -0.07 0.13 0.07 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.04 -0.10 -0.02 0.10 -0.04 -0.05 0.03 20 6 0.04 -0.01 -0.03 -0.07 -0.01 0.09 -0.02 -0.20 0.04 21 6 0.02 -0.10 -0.05 0.11 -0.16 -0.10 -0.09 -0.04 -0.01 22 6 -0.02 0.02 0.03 -0.01 0.01 -0.00 -0.02 0.07 0.01 23 6 0.05 0.01 -0.02 -0.09 -0.02 0.06 -0.07 -0.12 0.02 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.04 -0.02 0.01 -0.01 0.04 0.02 0.07 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.01 0.02 -0.05 0.00 -0.00 0.00 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.06 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.22 -0.10 0.02 -0.02 0.04 -0.03 0.11 0.02 33 1 -0.02 -0.03 0.12 -0.02 -0.12 0.07 0.11 0.28 -0.21 34 1 -0.13 -0.13 -0.12 -0.14 0.15 0.08 0.36 0.01 0.03 35 1 0.01 -0.23 -0.01 0.11 -0.12 0.10 0.04 0.07 0.06 36 1 -0.01 -0.14 0.09 0.05 0.01 -0.02 0.09 -0.08 0.06 37 1 -0.04 -0.05 0.22 -0.08 -0.06 0.12 0.17 0.10 0.12 38 1 -0.18 0.39 0.09 -0.24 0.23 0.26 0.19 -0.03 -0.09 39 1 0.04 0.05 0.03 -0.08 0.00 0.01 -0.11 0.18 0.04 40 1 0.05 0.04 -0.05 -0.06 0.00 0.13 0.01 -0.08 0.07 41 1 0.07 -0.03 -0.05 -0.11 0.00 0.11 0.01 -0.34 0.01 42 1 0.02 -0.15 -0.07 0.18 -0.29 -0.13 -0.15 -0.02 -0.03 43 1 -0.01 0.08 0.03 -0.01 0.01 0.00 -0.05 0.14 0.03 44 1 0.07 0.03 0.06 -0.06 0.14 0.12 0.17 -0.00 0.04 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.04 0.05 -0.10 -0.00 -0.00 0.01 -0.00 0.01 0.00 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.01 0.00 48 1 0.07 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 395.6887 411.4506 418.0010 Red. masses -- 6.3781 4.9564 2.9624 Frc consts -- 0.5884 0.4944 0.3050 IR Inten -- 0.7356 4.1158 0.0425 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.07 -0.05 -0.05 0.00 0.00 0.00 2 9 -0.02 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.05 -0.00 -0.20 -0.03 -0.07 -0.04 0.00 0.00 -0.00 4 8 0.24 0.07 -0.06 0.05 0.00 -0.03 0.00 -0.00 -0.00 5 7 -0.01 0.05 0.09 -0.02 -0.03 0.02 0.00 0.00 -0.00 6 7 0.00 0.09 0.08 0.06 -0.09 -0.02 -0.00 0.00 0.00 7 7 0.01 0.03 0.07 0.01 -0.06 0.02 0.00 0.01 -0.00 8 7 -0.05 0.04 -0.04 0.03 -0.01 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.01 0.00 10 6 0.13 0.01 -0.13 0.05 0.04 -0.00 -0.00 -0.00 -0.00 11 6 0.08 -0.04 -0.15 0.04 0.16 0.13 -0.00 -0.01 -0.01 12 6 0.02 -0.00 -0.04 0.06 0.05 -0.04 -0.01 -0.01 0.00 13 6 0.06 -0.09 -0.01 0.06 -0.17 -0.03 -0.00 0.01 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.23 0.14 -0.00 -0.01 -0.01 15 6 0.02 -0.03 0.01 0.04 0.05 0.02 -0.00 0.00 -0.00 16 6 0.02 -0.04 0.03 0.02 -0.08 -0.03 -0.00 0.00 0.00 17 6 -0.05 -0.10 0.04 0.02 -0.20 -0.02 -0.00 0.01 0.00 18 6 0.01 0.02 0.05 0.01 -0.04 0.02 0.00 -0.01 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.08 0.03 0.14 -0.05 0.16 0.05 0.00 -0.01 -0.00 21 6 -0.04 0.10 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 22 6 0.04 -0.12 0.03 -0.06 0.06 0.04 0.00 -0.01 -0.00 23 6 -0.11 0.01 0.10 -0.06 0.12 0.03 0.00 -0.01 0.00 24 6 -0.03 0.03 -0.04 -0.02 0.00 -0.04 0.00 0.00 0.01 25 6 -0.02 -0.00 -0.02 0.04 -0.03 0.01 -0.00 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.04 -0.01 -0.04 0.03 -0.19 -0.07 27 6 -0.00 0.00 -0.07 -0.01 0.04 -0.04 -0.03 0.20 0.08 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.20 0.07 29 6 0.02 0.00 -0.03 0.02 -0.00 -0.03 0.03 -0.19 -0.07 30 6 0.01 0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.03 -0.02 0.02 0.00 -0.01 -0.01 32 1 0.02 0.01 -0.18 0.04 0.22 0.16 -0.00 -0.01 -0.01 33 1 0.01 0.04 0.01 0.06 0.12 -0.18 -0.01 -0.02 0.02 34 1 0.02 -0.11 -0.09 0.21 0.02 0.01 -0.03 -0.01 -0.01 35 1 -0.12 -0.28 -0.26 -0.00 0.26 0.17 -0.00 -0.02 -0.01 36 1 -0.14 -0.10 0.00 -0.01 0.27 0.13 -0.00 -0.02 -0.01 37 1 -0.14 -0.16 -0.09 -0.02 0.20 0.08 -0.00 -0.01 -0.01 38 1 0.20 0.06 -0.04 -0.00 -0.01 -0.08 0.00 -0.00 -0.00 39 1 -0.10 -0.11 -0.02 0.02 -0.31 -0.06 -0.00 0.02 0.00 40 1 0.06 -0.00 0.18 0.02 -0.01 0.02 0.00 0.00 0.00 41 1 -0.13 0.08 0.17 -0.05 0.27 0.07 -0.00 -0.01 -0.00 42 1 -0.05 0.17 0.07 -0.04 -0.01 0.01 0.00 0.00 0.00 43 1 0.06 -0.22 0.02 -0.12 0.14 0.09 0.00 0.02 -0.00 44 1 -0.02 -0.06 -0.08 0.07 -0.04 0.00 -0.01 0.00 -0.00 45 1 -0.08 -0.01 -0.05 -0.07 -0.04 -0.05 0.07 -0.43 -0.16 46 1 0.02 -0.00 -0.10 0.00 0.07 -0.06 -0.07 0.40 0.15 47 1 -0.05 -0.06 0.02 -0.05 0.03 0.04 -0.06 0.41 0.15 48 1 0.06 -0.01 -0.03 0.05 -0.02 -0.03 0.07 -0.43 -0.16 31 32 33 A A A Frequencies -- 434.2575 448.1855 474.4336 Red. masses -- 2.7581 5.0935 5.6025 Frc consts -- 0.3064 0.6028 0.7430 IR Inten -- 2.3869 0.1302 0.6577 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.00 -0.07 0.00 -0.03 0.03 0.03 -0.00 2 9 0.01 -0.01 -0.05 0.03 0.02 -0.02 -0.01 -0.01 0.01 3 9 -0.05 -0.03 0.07 -0.00 0.03 0.02 0.02 -0.00 -0.02 4 8 -0.07 0.05 0.09 -0.06 -0.08 -0.03 0.02 0.02 -0.02 5 7 -0.04 -0.02 0.01 0.02 0.01 -0.02 -0.00 -0.00 0.00 6 7 0.02 0.04 0.02 0.19 -0.06 0.08 -0.06 -0.11 -0.08 7 7 -0.02 -0.03 0.01 0.01 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.00 9 7 -0.00 -0.02 -0.01 -0.04 -0.04 -0.04 0.04 -0.12 -0.03 10 6 0.01 -0.03 0.09 -0.01 -0.01 0.02 -0.00 0.03 -0.02 11 6 0.04 -0.07 -0.02 0.10 0.03 0.02 -0.07 0.02 0.03 12 6 0.18 0.09 0.00 -0.10 -0.04 0.05 -0.01 -0.00 -0.01 13 6 0.01 -0.01 0.04 -0.01 0.03 0.01 -0.00 0.03 -0.01 14 6 -0.00 -0.08 -0.04 -0.01 0.03 0.03 0.02 0.04 0.04 15 6 0.03 -0.04 -0.01 0.12 0.01 -0.02 -0.04 -0.06 -0.00 16 6 -0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.01 0.03 0.01 17 6 0.03 -0.03 0.02 -0.02 0.12 0.02 0.00 -0.06 -0.02 18 6 0.01 0.02 0.03 0.10 0.00 0.15 -0.06 0.05 -0.06 19 6 -0.02 0.01 -0.07 -0.01 0.02 -0.00 0.01 -0.03 0.01 20 6 0.02 0.03 -0.04 0.02 -0.08 -0.03 -0.02 0.03 0.02 21 6 -0.05 0.01 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 0.00 22 6 0.01 -0.07 0.02 0.02 -0.10 0.15 0.02 -0.10 -0.10 23 6 -0.02 0.03 -0.07 0.02 -0.07 -0.02 -0.00 0.03 0.03 24 6 -0.01 0.04 -0.01 -0.05 0.14 -0.08 -0.04 0.26 0.15 25 6 0.02 0.01 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 26 6 -0.02 -0.01 -0.02 -0.09 0.01 -0.10 0.03 0.03 0.06 27 6 -0.00 0.01 -0.03 -0.02 0.05 -0.16 0.00 0.02 0.09 28 6 -0.01 -0.02 -0.01 -0.06 -0.08 -0.02 0.06 -0.18 -0.06 29 6 0.01 -0.02 -0.02 0.05 -0.03 -0.10 0.01 -0.20 -0.03 30 6 -0.00 0.01 0.01 -0.01 0.03 0.04 -0.01 0.07 0.02 31 6 0.00 0.03 0.03 0.02 0.07 0.16 -0.07 0.32 0.05 32 1 0.06 -0.11 -0.02 0.16 0.01 0.06 -0.10 0.04 0.02 33 1 0.18 0.27 -0.43 -0.09 -0.14 0.29 -0.01 -0.01 0.01 34 1 0.57 0.20 0.20 -0.33 -0.05 -0.05 -0.03 -0.03 -0.03 35 1 -0.00 -0.11 -0.06 -0.04 -0.01 -0.03 0.04 0.10 0.10 36 1 -0.02 -0.04 -0.02 -0.05 0.10 0.10 0.06 -0.02 -0.03 37 1 -0.04 -0.09 -0.05 -0.06 0.01 -0.01 0.08 0.07 0.05 38 1 -0.18 0.03 0.09 0.01 -0.06 -0.03 0.01 0.01 -0.03 39 1 0.05 -0.05 0.03 -0.03 0.22 0.04 0.01 -0.15 -0.05 40 1 -0.05 -0.00 -0.10 -0.03 0.10 0.00 0.04 -0.12 0.01 41 1 0.10 0.05 -0.07 0.03 -0.10 -0.03 -0.04 0.02 0.03 42 1 -0.08 0.04 -0.01 0.05 -0.04 -0.01 -0.00 -0.01 -0.00 43 1 0.01 -0.13 0.02 -0.09 -0.13 0.24 0.07 -0.08 -0.14 44 1 0.07 0.01 -0.00 -0.04 0.02 0.02 0.01 -0.00 0.00 45 1 -0.03 -0.04 -0.03 -0.18 -0.07 -0.13 0.10 -0.12 0.00 46 1 0.00 -0.00 -0.04 0.02 0.00 -0.22 0.01 -0.14 0.05 47 1 -0.01 -0.04 -0.00 -0.08 -0.19 -0.01 0.11 -0.41 -0.17 48 1 0.04 -0.06 -0.04 0.17 -0.11 -0.13 0.01 -0.45 -0.12 34 35 36 A A A Frequencies -- 490.8860 525.1780 538.1442 Red. masses -- 3.2083 6.6317 5.0563 Frc consts -- 0.4555 1.0777 0.8627 IR Inten -- 5.0747 3.3873 17.2084 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.02 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.01 0.23 -0.00 -0.03 0.13 3 9 0.01 -0.02 0.00 -0.19 -0.04 0.02 0.16 0.03 0.01 4 8 -0.01 -0.03 -0.00 0.08 0.00 -0.04 0.11 0.04 0.13 5 7 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 0.00 0.03 -0.01 -0.01 -0.02 0.05 -0.05 0.04 7 7 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 0.03 8 7 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.02 9 7 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.06 -0.02 0.01 10 6 -0.01 0.03 0.01 0.03 0.03 -0.05 -0.17 -0.03 -0.07 11 6 -0.01 0.00 -0.04 0.01 0.04 -0.03 -0.09 0.02 -0.04 12 6 -0.03 -0.01 0.04 -0.05 -0.02 -0.01 0.01 -0.02 -0.15 13 6 -0.04 0.19 0.04 -0.04 -0.04 0.12 -0.18 -0.01 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.01 0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.22 0.04 0.01 -0.04 0.19 -0.04 -0.02 0.11 17 6 0.03 -0.18 -0.03 -0.06 -0.03 0.12 -0.11 0.00 -0.13 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.06 -0.03 0.04 19 6 0.02 -0.15 -0.03 0.03 0.05 -0.20 -0.01 -0.01 0.05 20 6 -0.01 0.09 0.01 -0.02 0.04 -0.23 -0.09 0.01 -0.14 21 6 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.00 0.04 -0.01 0.01 -0.02 0.02 0.02 0.06 23 6 -0.01 0.11 0.02 -0.07 0.03 -0.26 0.11 0.02 0.01 24 6 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.04 0.02 -0.03 25 6 0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.01 26 6 -0.01 -0.00 -0.02 -0.00 0.00 0.01 0.03 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.02 0.03 -0.04 28 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.00 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.05 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 31 6 0.01 -0.03 0.02 -0.00 0.02 -0.01 -0.02 -0.01 0.08 32 1 0.00 -0.02 -0.04 -0.01 0.06 -0.04 -0.05 -0.02 -0.02 33 1 -0.03 -0.03 0.16 -0.06 -0.06 0.17 0.04 -0.02 -0.60 34 1 -0.14 -0.02 -0.01 -0.19 -0.09 -0.09 0.38 0.06 0.02 35 1 0.01 -0.08 -0.05 -0.01 -0.04 -0.03 0.02 -0.01 0.02 36 1 0.01 -0.08 -0.01 -0.01 -0.01 0.02 0.02 -0.06 -0.07 37 1 0.02 -0.02 0.03 -0.00 0.02 0.04 0.00 0.01 0.03 38 1 -0.10 -0.06 -0.12 0.18 0.02 -0.01 0.03 0.02 0.08 39 1 0.11 -0.57 -0.09 0.07 -0.02 0.25 -0.04 0.01 -0.07 40 1 0.08 -0.58 -0.12 -0.20 0.06 -0.39 -0.15 -0.02 -0.07 41 1 0.00 0.00 -0.01 0.26 0.12 -0.32 -0.26 -0.03 -0.08 42 1 -0.00 -0.04 -0.02 0.01 -0.00 0.01 0.00 0.05 0.04 43 1 -0.01 -0.00 0.06 0.01 0.04 -0.03 -0.04 0.08 0.10 44 1 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 -0.02 46 1 -0.00 0.01 -0.03 -0.00 -0.00 0.01 0.01 0.02 -0.03 47 1 -0.01 0.03 0.01 -0.00 -0.02 -0.00 0.05 0.00 -0.04 48 1 0.02 0.04 -0.00 -0.01 -0.02 0.01 0.06 0.01 -0.05 37 38 39 A A A Frequencies -- 544.2521 574.1430 578.4327 Red. masses -- 8.7688 6.4377 4.3129 Frc consts -- 1.5304 1.2503 0.8502 IR Inten -- 10.2364 2.3845 8.1192 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 -0.01 0.03 0.00 -0.03 0.02 2 9 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.01 -0.04 3 9 0.04 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.02 4 8 0.02 0.01 0.03 -0.00 -0.01 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.05 -0.00 0.03 -0.04 0.02 -0.03 0.02 0.02 0.01 7 7 0.00 0.00 0.01 -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 0.27 0.11 -0.15 -0.07 -0.03 -0.12 0.05 -0.10 -0.00 10 6 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 11 6 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.03 0.03 -0.05 12 6 -0.00 -0.01 -0.03 0.00 0.01 0.02 -0.00 0.01 0.01 13 6 -0.04 0.00 -0.02 0.02 -0.01 0.02 -0.01 -0.01 0.02 14 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 15 6 0.01 0.03 -0.02 -0.03 0.04 -0.00 -0.01 0.11 0.00 16 6 -0.01 0.01 0.02 -0.00 -0.02 -0.02 -0.04 -0.02 -0.01 17 6 -0.02 0.00 -0.03 0.03 -0.00 0.03 0.03 0.00 0.02 18 6 -0.07 -0.05 0.11 -0.00 -0.04 -0.04 0.02 -0.09 -0.01 19 6 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.04 -0.00 0.01 20 6 -0.02 0.00 -0.02 0.02 0.00 0.02 0.03 0.00 0.02 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.00 0.13 -0.02 0.05 -0.04 -0.01 0.07 0.03 23 6 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 24 6 -0.24 -0.08 0.10 0.08 -0.10 0.07 -0.01 -0.14 -0.09 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.25 -0.04 0.01 0.06 0.03 0.10 -0.05 0.08 -0.01 27 6 -0.16 -0.09 0.14 0.05 0.04 0.10 -0.05 0.10 0.00 28 6 -0.25 -0.02 -0.04 -0.09 0.02 -0.18 0.03 -0.06 0.05 29 6 -0.13 -0.07 0.14 -0.07 0.03 -0.20 0.03 -0.06 0.06 30 6 0.07 0.04 -0.05 -0.06 -0.08 -0.17 0.07 -0.23 -0.03 31 6 0.30 0.05 -0.04 0.19 0.03 0.48 -0.11 0.31 -0.05 32 1 0.03 -0.01 0.00 -0.02 0.00 -0.02 0.05 0.01 -0.05 33 1 0.01 -0.00 -0.11 -0.00 0.01 0.05 -0.00 0.01 0.01 34 1 0.07 0.01 0.01 -0.03 -0.00 0.00 -0.00 0.01 0.01 35 1 -0.00 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 -0.12 -0.10 36 1 -0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.04 -0.02 0.02 37 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 0.02 38 1 -0.01 -0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.03 -0.05 39 1 -0.01 -0.00 -0.02 0.02 0.01 0.03 0.04 0.00 0.03 40 1 -0.03 -0.02 -0.01 -0.00 0.02 0.01 -0.06 0.01 -0.00 41 1 -0.05 -0.01 -0.01 0.06 0.01 0.01 0.05 0.01 0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.03 0.02 0.14 0.01 0.06 -0.07 -0.03 0.11 0.04 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.16 -0.05 0.01 0.21 0.25 0.19 -0.17 0.43 0.12 46 1 -0.13 -0.06 0.08 -0.07 0.15 0.30 -0.06 0.46 0.07 47 1 -0.36 -0.11 0.12 -0.03 0.25 -0.26 -0.06 0.23 0.23 48 1 -0.34 -0.10 0.12 -0.25 0.15 -0.16 0.04 0.24 0.17 40 41 42 A A A Frequencies -- 592.8965 610.2445 625.2627 Red. masses -- 4.8186 2.9473 5.5162 Frc consts -- 0.9980 0.6467 1.2706 IR Inten -- 1.2018 22.1688 1.1580 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.06 0.02 0.04 -0.08 -0.05 -0.03 0.09 2 9 -0.04 -0.04 0.14 0.03 0.00 -0.05 0.01 -0.06 -0.02 3 9 -0.03 0.02 -0.09 -0.01 -0.00 0.04 -0.00 0.06 0.02 4 8 -0.08 0.03 0.01 0.03 0.07 -0.05 0.01 0.04 0.03 5 7 0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 6 7 -0.02 0.06 0.04 -0.03 0.01 0.07 0.04 0.03 -0.12 7 7 -0.01 0.01 -0.00 0.01 0.02 0.03 0.03 0.05 0.04 8 7 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.03 -0.00 -0.03 9 7 -0.00 -0.03 -0.01 -0.02 -0.02 0.01 0.03 0.01 -0.01 10 6 0.04 -0.04 0.03 0.00 -0.02 -0.06 0.02 -0.11 -0.03 11 6 -0.01 -0.11 0.13 -0.07 -0.06 0.07 0.16 -0.02 0.06 12 6 0.03 -0.01 0.03 -0.02 -0.05 -0.11 -0.02 -0.09 -0.10 13 6 0.08 0.03 -0.08 -0.03 -0.02 0.04 0.01 -0.08 -0.01 14 6 0.01 0.04 0.05 -0.00 0.04 0.05 0.00 0.05 0.04 15 6 0.04 -0.19 0.02 -0.01 -0.16 0.02 0.11 0.04 -0.02 16 6 0.18 0.09 0.03 -0.10 0.05 0.01 -0.07 0.32 0.06 17 6 -0.12 0.01 -0.10 0.07 -0.01 0.05 0.01 -0.02 0.00 18 6 -0.01 0.06 0.03 -0.01 0.06 0.05 -0.01 0.00 -0.07 19 6 0.20 0.03 -0.04 -0.09 -0.03 0.01 -0.02 0.01 0.01 20 6 -0.13 -0.01 -0.06 0.07 0.01 0.03 -0.01 0.07 0.01 21 6 -0.01 0.01 -0.01 0.01 0.03 0.02 0.02 0.05 0.03 22 6 0.01 -0.02 0.02 0.02 -0.02 0.04 -0.05 0.00 -0.08 23 6 -0.03 -0.03 0.01 0.01 -0.01 -0.01 0.06 -0.31 -0.06 24 6 0.02 -0.09 -0.04 0.02 -0.03 -0.02 -0.01 -0.01 0.02 25 6 -0.00 0.01 -0.00 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 26 6 0.01 0.00 -0.01 0.02 -0.00 -0.02 -0.04 -0.02 0.04 27 6 -0.00 0.02 -0.00 0.01 0.00 -0.02 0.00 -0.01 0.03 28 6 0.01 0.01 0.01 0.03 0.02 0.00 -0.06 -0.01 -0.00 29 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 0.02 -0.10 -0.03 0.01 -0.04 -0.01 -0.00 0.01 -0.01 31 6 -0.03 0.08 0.03 -0.02 0.02 0.02 0.02 0.01 -0.03 32 1 -0.03 -0.08 0.13 -0.13 0.00 0.06 0.20 -0.01 0.10 33 1 0.03 -0.00 0.00 -0.02 -0.06 -0.10 -0.01 -0.07 -0.23 34 1 0.04 0.02 0.05 -0.00 -0.10 -0.13 0.10 -0.07 -0.05 35 1 0.01 0.23 0.16 0.02 0.19 0.16 -0.06 0.05 -0.01 36 1 0.03 0.10 -0.01 0.05 0.03 -0.05 -0.07 0.23 0.16 37 1 0.05 -0.01 -0.15 0.07 0.03 -0.06 -0.09 -0.04 -0.11 38 1 -0.28 -0.01 -0.01 0.57 0.21 0.40 -0.21 0.00 0.02 39 1 -0.20 -0.01 -0.18 0.12 0.02 0.11 -0.00 0.05 0.02 40 1 0.32 -0.01 0.06 -0.14 -0.08 -0.05 -0.03 0.02 -0.00 41 1 -0.21 -0.02 -0.03 0.12 0.06 0.02 -0.08 0.50 0.09 42 1 -0.02 0.01 -0.01 0.04 0.07 0.06 0.08 0.14 0.09 43 1 0.01 -0.23 0.02 0.00 -0.21 0.06 0.02 0.06 -0.14 44 1 0.00 0.02 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 45 1 -0.03 0.21 0.07 0.00 0.09 0.02 -0.02 -0.03 0.04 46 1 -0.03 0.20 0.06 -0.01 0.08 0.01 0.00 -0.02 0.03 47 1 -0.02 0.21 0.08 0.01 0.12 0.04 -0.06 -0.03 0.00 48 1 -0.01 0.19 0.07 0.02 0.10 0.03 -0.05 -0.02 -0.01 43 44 45 A A A Frequencies -- 638.7891 643.3503 653.0734 Red. masses -- 4.8555 1.7702 2.2024 Frc consts -- 1.1674 0.4317 0.5534 IR Inten -- 0.3143 66.0664 26.2652 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.01 0.11 -0.01 -0.02 0.01 0.00 0.00 0.02 2 9 0.01 0.03 0.01 -0.02 -0.00 0.02 0.00 -0.02 0.01 3 9 0.09 -0.02 0.02 -0.04 -0.01 -0.02 0.03 0.02 0.00 4 8 0.01 0.00 -0.02 -0.07 -0.00 0.01 -0.04 -0.04 -0.03 5 7 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 0.03 0.04 0.02 6 7 0.06 0.06 -0.13 0.01 0.00 -0.02 0.01 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.02 0.03 0.02 -0.04 -0.05 -0.05 8 7 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.04 0.01 0.04 9 7 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 0.00 -0.01 -0.04 0.02 0.00 0.07 0.04 11 6 0.15 0.02 0.03 0.02 -0.04 0.02 -0.01 0.04 -0.04 12 6 0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.03 0.09 0.09 13 6 -0.09 0.03 -0.01 0.04 0.02 -0.02 -0.03 -0.00 -0.02 14 6 0.03 0.04 0.06 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 15 6 0.17 -0.16 -0.10 -0.01 0.12 0.01 0.01 -0.04 -0.03 16 6 -0.06 -0.10 0.01 0.06 0.03 -0.01 -0.01 0.00 0.01 17 6 -0.07 0.06 -0.04 0.01 0.01 -0.01 -0.02 -0.09 -0.06 18 6 -0.02 0.12 -0.04 0.02 -0.07 -0.02 -0.00 0.02 0.01 19 6 -0.07 -0.07 0.02 0.07 -0.01 -0.02 -0.02 0.05 0.02 20 6 -0.04 -0.08 -0.09 -0.00 -0.03 0.01 -0.05 0.07 -0.03 21 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.03 -0.06 -0.04 22 6 -0.04 -0.03 -0.08 -0.01 0.02 -0.00 0.00 -0.00 0.00 23 6 0.01 0.23 0.04 -0.04 0.07 0.02 0.04 -0.14 -0.02 24 6 -0.00 -0.04 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 25 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 -0.01 0.00 26 6 -0.05 -0.06 0.05 -0.01 0.02 0.01 -0.00 -0.01 -0.00 27 6 0.02 -0.02 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 28 6 -0.09 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 29 6 -0.01 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 30 6 -0.00 -0.04 -0.03 -0.00 0.02 0.01 0.00 -0.01 -0.00 31 6 0.01 0.04 -0.04 0.00 -0.00 -0.01 -0.00 0.01 -0.00 32 1 0.20 0.02 0.08 0.06 -0.07 0.04 -0.01 0.01 -0.05 33 1 0.00 0.01 0.04 -0.00 0.02 -0.08 0.03 0.08 0.19 34 1 -0.02 -0.01 -0.02 0.07 0.01 0.01 -0.04 0.09 0.07 35 1 -0.01 0.00 -0.00 -0.02 0.00 -0.02 0.03 -0.09 -0.04 36 1 -0.02 0.12 0.14 -0.02 0.05 0.01 0.02 -0.09 -0.03 37 1 -0.03 0.00 0.00 -0.04 -0.05 -0.08 0.02 0.02 0.09 38 1 0.30 0.07 0.16 0.68 0.18 0.54 0.67 0.11 0.32 39 1 -0.01 -0.02 -0.02 0.00 0.03 -0.01 -0.02 0.02 -0.02 40 1 -0.14 -0.25 -0.10 0.16 -0.12 0.03 -0.07 0.20 0.03 41 1 -0.07 -0.43 -0.12 0.01 -0.12 -0.00 -0.16 0.33 0.04 42 1 -0.01 -0.01 -0.01 0.07 0.06 0.06 -0.11 -0.17 -0.12 43 1 0.10 -0.26 -0.19 -0.04 0.19 0.01 0.02 -0.07 -0.01 44 1 -0.01 -0.01 -0.01 -0.05 -0.02 -0.03 -0.01 0.00 0.01 45 1 -0.05 0.05 0.09 -0.01 -0.05 -0.02 -0.01 0.01 0.01 46 1 0.01 0.05 0.06 0.00 -0.04 -0.02 0.00 0.01 0.00 47 1 -0.11 0.12 0.06 0.00 -0.08 -0.02 -0.01 0.03 0.01 48 1 -0.07 0.12 0.03 0.01 -0.07 -0.02 -0.00 0.02 0.01 46 47 48 A A A Frequencies -- 667.4599 680.7418 701.2904 Red. masses -- 7.3426 3.5650 3.6987 Frc consts -- 1.9273 0.9734 1.0717 IR Inten -- 0.4605 15.9399 10.9811 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 0.00 -0.00 -0.00 -0.01 -0.00 0.01 3 9 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.01 -0.01 4 8 -0.00 -0.00 0.01 0.02 0.04 -0.01 -0.02 -0.03 0.07 5 7 0.00 0.00 0.00 0.17 0.12 0.15 -0.03 -0.01 -0.02 6 7 0.01 -0.04 0.07 -0.01 0.03 0.00 0.05 -0.11 -0.05 7 7 0.00 -0.00 -0.00 -0.10 -0.04 -0.05 0.10 0.07 0.07 8 7 0.00 -0.00 0.00 0.08 0.15 0.08 0.12 0.08 0.09 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 -0.00 0.00 -0.06 -0.04 -0.08 0.01 -0.00 11 6 -0.04 -0.00 -0.01 0.03 -0.06 0.05 -0.05 0.07 -0.06 12 6 -0.00 -0.00 -0.00 0.03 -0.10 -0.04 -0.07 0.01 -0.08 13 6 0.01 0.01 0.00 0.01 -0.03 -0.00 0.03 0.02 -0.00 14 6 -0.01 -0.01 -0.02 -0.00 0.01 0.02 -0.00 0.00 -0.01 15 6 -0.04 0.04 0.04 0.01 0.04 0.03 -0.01 0.04 -0.06 16 6 0.02 -0.01 -0.01 -0.02 0.05 0.01 0.06 0.01 -0.01 17 6 0.02 -0.01 0.01 0.01 0.04 0.02 0.06 0.01 0.01 18 6 0.00 -0.00 0.04 0.01 -0.06 -0.02 -0.04 0.19 0.05 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.06 0.02 -0.02 20 6 0.01 0.01 0.02 0.03 -0.03 0.01 0.05 0.00 0.06 21 6 -0.00 -0.00 -0.00 -0.14 -0.08 -0.12 -0.04 -0.06 -0.03 22 6 0.02 -0.02 0.06 -0.01 0.01 -0.01 0.01 -0.03 0.00 23 6 -0.01 -0.01 -0.00 -0.01 0.04 0.01 -0.03 -0.01 0.00 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 -0.05 -0.00 -0.04 -0.09 -0.12 -0.08 26 6 -0.15 -0.13 0.28 -0.01 0.02 0.01 0.01 -0.06 -0.03 27 6 0.37 0.04 0.04 -0.00 0.01 0.00 -0.00 -0.05 -0.02 28 6 -0.31 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 0.04 0.02 29 6 0.19 0.13 -0.25 0.00 -0.01 -0.00 -0.01 0.03 0.02 30 6 -0.04 0.02 -0.07 -0.00 0.02 0.01 0.01 -0.06 -0.02 31 6 -0.13 0.06 -0.21 0.00 -0.00 -0.00 0.00 0.01 0.01 32 1 -0.05 -0.00 -0.03 0.03 -0.04 0.07 -0.01 0.03 -0.05 33 1 -0.00 -0.01 -0.02 0.06 -0.23 -0.05 -0.06 0.01 -0.23 34 1 0.00 0.00 0.00 0.04 -0.12 -0.05 0.06 0.05 -0.01 35 1 0.00 -0.01 -0.01 -0.03 0.09 0.04 0.03 -0.08 -0.03 36 1 0.00 -0.04 -0.03 -0.02 0.11 0.03 0.02 -0.10 -0.04 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.14 0.01 0.06 0.14 38 1 -0.04 -0.01 -0.03 -0.04 0.04 0.08 -0.04 -0.05 -0.03 39 1 0.01 -0.01 0.00 0.02 0.03 0.02 0.05 -0.01 -0.00 40 1 0.03 0.04 0.02 0.01 -0.14 -0.03 0.14 0.03 0.06 41 1 0.03 0.03 0.01 0.05 -0.09 -0.01 0.10 0.01 0.04 42 1 -0.00 -0.00 -0.00 -0.49 -0.36 -0.40 -0.13 -0.17 -0.12 43 1 -0.06 0.01 0.12 -0.04 0.16 0.02 0.10 -0.40 -0.07 44 1 0.00 -0.00 0.00 -0.14 -0.11 -0.14 -0.32 -0.33 -0.27 45 1 -0.07 -0.11 0.28 -0.00 -0.03 -0.01 -0.00 0.05 0.02 46 1 0.34 0.03 0.09 0.00 -0.01 -0.00 -0.01 0.01 0.01 47 1 -0.27 -0.01 -0.07 0.01 -0.07 -0.02 -0.03 0.21 0.08 48 1 0.13 0.13 -0.26 0.01 -0.06 -0.02 -0.04 0.19 0.08 49 50 51 A A A Frequencies -- 707.5701 728.8892 739.0076 Red. masses -- 4.0165 5.5583 4.2741 Frc consts -- 1.1848 1.7399 1.3753 IR Inten -- 18.7501 6.2743 3.2386 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.03 0.01 -0.00 -0.08 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.01 0.01 -0.00 -0.03 0.00 0.02 0.00 3 9 0.06 0.01 0.01 0.10 0.01 0.02 0.01 0.00 0.00 4 8 0.02 0.01 -0.04 0.01 0.02 -0.08 0.01 0.04 -0.03 5 7 -0.10 -0.07 -0.09 -0.02 -0.04 -0.03 0.01 -0.04 -0.00 6 7 -0.04 0.11 0.05 -0.05 -0.20 0.03 0.04 -0.03 -0.04 7 7 0.15 0.12 0.11 0.01 0.03 0.01 -0.02 0.04 0.01 8 7 0.11 0.08 0.09 -0.00 0.02 0.01 -0.03 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 10 6 0.07 0.02 0.02 0.14 -0.04 0.02 0.02 -0.04 -0.02 11 6 0.04 -0.03 0.03 0.12 -0.06 0.04 0.00 -0.12 0.09 12 6 0.00 0.06 0.05 0.09 0.02 0.14 0.07 -0.12 -0.01 13 6 -0.03 0.02 0.01 0.00 -0.12 0.01 -0.06 0.31 0.06 14 6 0.01 -0.01 0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.01 -0.08 0.03 -0.09 0.22 0.19 0.02 0.10 0.02 16 6 -0.04 -0.03 0.01 -0.07 0.09 0.03 0.03 -0.24 -0.04 17 6 -0.06 -0.02 -0.00 -0.12 0.01 0.03 0.01 -0.09 -0.02 18 6 0.03 -0.16 -0.04 -0.09 0.17 0.01 0.01 0.04 -0.00 19 6 -0.05 -0.00 0.01 -0.05 -0.04 -0.00 -0.03 0.06 0.02 20 6 -0.05 0.01 -0.05 -0.08 -0.05 -0.08 -0.02 0.12 0.02 21 6 -0.01 -0.04 -0.01 0.00 0.01 -0.01 -0.00 0.03 -0.02 22 6 -0.00 0.03 0.00 0.00 -0.05 -0.03 0.01 -0.04 -0.02 23 6 0.03 -0.01 -0.01 0.03 0.05 0.00 0.02 -0.11 -0.02 24 6 0.01 -0.03 -0.01 -0.02 0.07 0.03 0.00 0.05 0.01 25 6 -0.12 -0.13 -0.10 -0.03 0.01 -0.01 -0.03 0.03 -0.01 26 6 -0.01 0.06 0.02 0.04 -0.07 -0.04 0.00 -0.04 -0.00 27 6 0.00 0.05 0.02 0.03 -0.07 -0.01 -0.01 -0.04 -0.02 28 6 0.00 -0.04 -0.01 0.02 0.06 0.01 -0.01 0.03 0.02 29 6 0.01 -0.03 -0.02 -0.00 0.05 0.02 -0.02 0.03 0.01 30 6 -0.01 0.06 0.02 0.02 -0.09 -0.04 0.01 -0.06 -0.02 31 6 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.01 0.02 0.00 32 1 -0.00 -0.00 0.01 0.03 -0.05 -0.04 0.04 -0.09 0.14 33 1 -0.03 0.19 0.18 0.06 0.13 0.33 0.05 -0.11 0.08 34 1 -0.08 0.05 0.02 -0.06 0.01 0.08 -0.01 -0.18 -0.06 35 1 -0.02 0.02 -0.00 -0.11 -0.05 -0.14 -0.02 0.18 0.10 36 1 -0.01 0.04 0.03 -0.12 0.19 0.17 -0.01 0.13 -0.01 37 1 -0.00 -0.03 -0.06 -0.12 -0.13 -0.21 0.01 -0.10 -0.24 38 1 -0.16 -0.03 -0.15 0.03 0.04 0.05 -0.07 0.04 0.03 39 1 -0.05 -0.06 -0.01 -0.14 0.12 0.05 0.08 -0.41 -0.07 40 1 -0.12 0.04 -0.04 -0.11 -0.20 -0.12 -0.11 0.43 0.07 41 1 -0.09 -0.00 -0.04 -0.14 -0.02 -0.06 -0.00 -0.05 -0.01 42 1 -0.03 -0.09 -0.05 0.01 0.03 0.00 -0.02 0.08 -0.01 43 1 -0.08 0.31 0.06 -0.00 -0.11 -0.03 -0.04 0.22 0.01 44 1 -0.39 -0.38 -0.32 -0.06 -0.02 -0.04 -0.03 0.01 -0.03 45 1 0.00 -0.03 -0.01 0.07 -0.01 -0.02 -0.01 -0.08 -0.02 46 1 0.01 -0.00 -0.00 0.03 -0.06 -0.00 -0.01 -0.06 -0.02 47 1 0.03 -0.18 -0.07 0.01 0.25 0.05 -0.02 0.10 0.05 48 1 0.04 -0.17 -0.07 -0.04 0.22 0.09 -0.03 0.12 0.05 52 53 54 A A A Frequencies -- 751.4832 764.8552 786.5033 Red. masses -- 2.0098 7.0533 5.1258 Frc consts -- 0.6687 2.4311 1.8682 IR Inten -- 19.3984 0.8440 7.9643 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.02 -0.05 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.03 -0.21 -0.00 0.00 -0.02 3 9 -0.01 -0.00 -0.00 0.17 0.03 -0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.01 0.05 0.03 0.05 -0.04 5 7 -0.00 0.01 -0.00 0.02 0.01 0.02 -0.01 0.13 0.02 6 7 -0.00 0.06 0.00 0.02 0.03 -0.01 0.02 -0.04 0.03 7 7 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.03 -0.09 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.06 -0.09 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.08 0.03 -0.04 10 6 -0.01 0.02 0.00 -0.04 0.00 -0.02 -0.03 0.04 -0.01 11 6 -0.03 0.01 -0.00 -0.07 0.04 -0.04 0.01 -0.14 0.12 12 6 -0.02 0.04 -0.01 -0.03 -0.06 -0.08 -0.19 0.26 -0.12 13 6 0.01 -0.04 -0.01 0.03 -0.01 0.18 0.00 0.02 0.02 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.09 -0.05 15 6 0.01 -0.05 -0.03 0.00 -0.04 -0.07 0.01 0.06 0.09 16 6 -0.01 0.03 0.01 0.08 0.01 -0.04 0.00 -0.01 -0.00 17 6 0.01 0.02 -0.01 -0.31 -0.14 0.39 -0.02 -0.01 0.04 18 6 0.02 -0.04 -0.00 0.01 -0.02 0.01 0.06 0.09 -0.03 19 6 -0.00 -0.01 0.00 0.19 0.06 -0.14 0.01 0.01 -0.01 20 6 0.01 -0.02 0.00 -0.16 -0.02 -0.00 -0.00 0.01 0.01 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.05 0.07 22 6 0.03 -0.10 -0.02 0.00 -0.01 0.02 0.04 -0.01 -0.07 23 6 -0.01 0.01 0.00 0.03 0.01 -0.03 0.00 -0.01 -0.01 24 6 -0.01 0.12 0.04 -0.00 0.01 0.00 0.09 -0.02 -0.06 25 6 0.01 -0.01 0.00 0.00 0.01 -0.00 0.08 -0.07 0.02 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 0.14 27 6 0.01 -0.07 -0.03 0.00 -0.00 -0.01 -0.11 0.02 -0.07 28 6 -0.01 0.07 0.03 -0.01 0.01 0.00 0.01 -0.06 0.09 29 6 -0.02 0.07 0.02 0.00 0.01 0.00 -0.08 -0.01 -0.07 30 6 0.02 -0.14 -0.05 0.00 -0.01 -0.00 -0.06 0.03 0.04 31 6 -0.00 0.04 0.01 -0.00 0.01 -0.00 0.06 0.01 -0.03 32 1 -0.02 0.02 0.00 -0.04 0.04 -0.01 0.02 -0.13 0.14 33 1 -0.02 0.03 -0.02 -0.01 -0.12 -0.13 -0.19 0.25 -0.09 34 1 -0.01 0.05 -0.00 0.03 -0.08 -0.06 -0.18 0.30 -0.10 35 1 0.03 0.02 0.04 0.05 0.00 0.05 -0.03 0.12 0.04 36 1 0.03 -0.05 -0.05 0.05 -0.10 -0.08 -0.00 0.06 -0.08 37 1 0.03 0.03 0.04 0.05 0.08 0.13 0.01 -0.18 -0.34 38 1 -0.01 -0.01 -0.03 0.13 0.02 0.09 -0.06 0.03 -0.07 39 1 0.00 0.07 -0.00 -0.30 -0.11 0.42 -0.00 -0.06 0.04 40 1 0.01 -0.06 -0.00 0.26 0.07 -0.09 0.01 0.02 -0.01 41 1 0.01 0.02 0.01 0.08 0.05 -0.07 0.04 -0.02 -0.01 42 1 0.01 -0.02 0.01 -0.03 0.01 -0.01 0.01 -0.19 0.02 43 1 -0.16 0.81 0.13 -0.01 0.07 0.03 -0.01 0.10 -0.02 44 1 0.01 -0.01 0.01 0.01 0.01 0.00 0.09 -0.04 0.06 45 1 0.02 -0.26 -0.09 -0.00 -0.03 -0.02 -0.14 0.04 0.16 46 1 0.02 -0.19 -0.07 0.01 -0.02 -0.02 -0.21 0.05 0.09 47 1 -0.02 0.15 0.05 -0.01 0.00 0.01 0.05 -0.02 0.04 48 1 -0.04 0.20 0.07 0.00 0.01 0.00 -0.02 0.00 -0.06 55 56 57 A A A Frequencies -- 791.3893 794.9966 799.6833 Red. masses -- 5.4867 3.4331 2.0843 Frc consts -- 2.0246 1.2784 0.7853 IR Inten -- 4.5793 14.3674 28.1260 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.01 0.02 -0.02 0.01 -0.06 0.00 0.01 -0.00 2 9 0.00 -0.01 0.01 -0.01 0.00 -0.00 -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 -0.00 -0.01 -0.02 -0.04 -0.05 0.09 -0.01 -0.01 0.01 5 7 -0.00 -0.09 -0.02 0.02 0.01 0.02 0.00 -0.01 -0.00 6 7 0.03 -0.01 0.06 -0.09 -0.01 0.13 -0.00 -0.03 -0.00 7 7 -0.01 0.07 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 8 7 -0.04 0.06 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.13 0.04 -0.06 0.03 0.01 -0.01 -0.01 0.01 0.01 10 6 0.02 -0.01 0.00 -0.03 -0.01 0.01 -0.00 -0.00 0.00 11 6 -0.15 0.05 -0.05 0.20 0.12 -0.09 0.01 0.03 -0.02 12 6 0.15 -0.15 0.13 -0.04 -0.06 -0.08 0.01 -0.03 0.00 13 6 0.01 -0.07 -0.02 -0.02 0.07 0.01 -0.00 0.00 -0.00 14 6 -0.03 0.03 0.01 0.04 0.05 0.01 0.00 0.02 0.01 15 6 -0.04 0.00 -0.04 -0.01 -0.12 0.18 -0.00 -0.00 -0.00 16 6 -0.01 0.04 0.01 0.02 -0.04 -0.01 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 18 6 0.13 0.05 -0.02 -0.01 -0.01 -0.07 -0.04 0.15 0.03 19 6 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.03 -0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 21 6 0.01 0.03 -0.05 -0.00 0.01 0.00 0.00 0.01 -0.01 22 6 0.06 0.02 -0.05 0.01 0.02 -0.08 0.04 -0.15 -0.02 23 6 -0.00 0.03 0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 24 6 0.14 0.04 -0.07 0.03 0.03 -0.01 0.01 -0.12 -0.04 25 6 -0.06 0.05 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.00 26 6 0.02 -0.07 0.22 0.02 -0.02 0.06 -0.00 0.03 -0.00 27 6 -0.17 0.03 -0.13 -0.03 -0.00 -0.02 0.00 0.02 0.02 28 6 0.01 -0.06 0.16 0.02 0.00 0.04 0.01 -0.05 -0.03 29 6 -0.13 0.02 -0.11 -0.03 0.02 -0.02 0.01 -0.06 -0.01 30 6 -0.08 -0.02 0.04 -0.02 -0.03 -0.00 -0.01 0.11 0.04 31 6 0.10 0.03 -0.05 0.02 0.01 -0.00 0.00 -0.04 -0.01 32 1 -0.17 0.12 -0.04 0.10 -0.04 -0.27 0.00 0.02 -0.04 33 1 0.14 -0.12 0.16 -0.02 -0.10 -0.20 0.02 -0.03 -0.01 34 1 0.10 -0.17 0.11 0.06 -0.05 -0.04 0.02 -0.03 0.01 35 1 0.07 0.07 0.13 -0.09 -0.37 -0.34 0.00 -0.04 -0.02 36 1 0.08 -0.17 -0.18 -0.15 0.12 0.40 -0.01 -0.01 0.04 37 1 0.09 0.13 0.17 -0.18 0.03 0.22 -0.01 0.04 0.08 38 1 0.01 -0.01 0.00 0.11 -0.03 0.08 0.03 -0.00 0.02 39 1 -0.03 0.17 0.01 0.04 -0.16 -0.03 0.00 -0.00 -0.00 40 1 -0.01 -0.08 -0.02 0.04 0.08 0.04 0.01 0.00 0.00 41 1 -0.04 0.13 0.02 0.02 -0.14 -0.02 -0.00 -0.00 0.00 42 1 0.02 0.13 -0.00 -0.03 -0.01 -0.02 -0.00 0.02 -0.00 43 1 0.01 -0.04 -0.01 -0.02 0.03 -0.06 -0.18 0.79 0.13 44 1 -0.07 0.02 -0.05 0.02 0.01 0.01 -0.01 0.01 -0.00 45 1 -0.20 -0.10 0.20 -0.00 -0.11 0.03 -0.03 0.31 0.10 46 1 -0.30 -0.06 0.07 -0.07 -0.10 0.02 -0.03 0.31 0.11 47 1 0.08 -0.02 0.07 0.05 -0.00 -0.01 0.00 0.02 -0.00 48 1 -0.00 0.03 -0.11 -0.01 0.00 -0.03 -0.01 0.02 0.02 58 59 60 A A A Frequencies -- 857.0676 864.6103 866.3139 Red. masses -- 1.4044 1.4661 1.4480 Frc consts -- 0.6078 0.6457 0.6403 IR Inten -- 0.3010 43.2940 15.7214 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -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 0.01 0.00 -0.00 0.01 -0.01 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 0.01 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 13 6 -0.01 0.07 0.01 -0.01 0.04 0.01 -0.00 0.01 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 16 6 0.01 -0.06 -0.01 -0.01 0.04 0.01 -0.00 0.00 0.00 17 6 0.01 -0.07 -0.01 0.01 -0.03 -0.00 0.00 -0.01 -0.00 18 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.05 -0.01 19 6 -0.02 0.10 0.02 0.02 -0.12 -0.02 0.00 -0.01 -0.00 20 6 0.02 -0.09 -0.01 0.02 -0.08 -0.01 0.00 -0.01 -0.00 21 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 22 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.05 0.00 0.00 23 6 -0.00 0.02 0.00 -0.02 0.10 0.02 -0.00 0.01 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.07 0.03 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 0.02 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.01 28 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 32 1 0.02 -0.02 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 33 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 36 1 -0.01 0.03 0.03 -0.01 0.02 0.02 -0.00 0.01 0.01 37 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 38 1 -0.05 -0.02 -0.05 -0.02 -0.01 -0.03 -0.01 -0.00 -0.00 39 1 -0.07 0.39 0.06 -0.03 0.18 0.03 -0.01 0.04 0.00 40 1 0.10 -0.57 -0.10 -0.13 0.76 0.14 -0.02 0.09 0.02 41 1 -0.10 0.64 0.12 -0.08 0.52 0.10 -0.02 0.10 0.02 42 1 -0.03 -0.03 -0.03 0.04 0.05 0.04 -0.00 -0.00 -0.00 43 1 0.02 0.01 -0.02 0.03 0.01 -0.02 -0.09 0.01 0.03 44 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.01 -0.01 0.02 -0.08 -0.04 -0.10 0.61 0.25 46 1 0.01 -0.00 0.00 0.00 0.02 0.01 0.02 -0.20 -0.08 47 1 -0.01 -0.01 -0.01 0.00 -0.08 -0.03 -0.08 0.59 0.22 48 1 -0.01 -0.00 0.01 -0.01 0.02 0.02 0.04 -0.18 -0.08 61 62 63 A A A Frequencies -- 876.8834 880.4522 895.8100 Red. masses -- 1.4620 4.2138 1.5659 Frc consts -- 0.6623 1.9246 0.7404 IR Inten -- 9.2280 17.0120 18.6484 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.14 -0.03 -0.02 -0.01 -0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -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 0.03 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.01 0.03 -0.01 0.07 -0.00 0.01 0.01 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 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.01 0.00 10 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.06 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.00 0.01 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.01 0.02 -0.01 0.06 0.00 -0.01 0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 18 6 0.01 0.00 -0.01 0.11 0.04 -0.06 0.03 -0.06 -0.02 19 6 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 21 6 -0.11 -0.11 -0.10 0.03 0.02 0.01 0.00 -0.00 -0.00 22 6 0.02 0.01 -0.01 0.34 0.09 -0.07 0.01 0.03 -0.01 23 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 0.10 0.04 25 6 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.01 -0.04 -0.01 -0.08 0.00 -0.03 -0.01 27 6 0.00 -0.00 0.01 0.04 -0.01 0.11 0.02 -0.09 -0.02 28 6 -0.01 -0.00 -0.01 -0.10 -0.02 -0.09 -0.01 -0.01 -0.01 29 6 0.00 -0.00 0.01 0.01 -0.01 0.14 0.02 -0.11 -0.03 30 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.01 0.07 0.03 31 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.01 32 1 -0.00 -0.00 0.00 -0.09 0.04 -0.02 -0.01 0.00 -0.00 33 1 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.00 -0.01 0.03 -0.00 0.03 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 0.02 0.03 0.04 0.00 -0.00 0.00 36 1 -0.00 0.00 -0.00 0.03 -0.09 -0.11 0.00 -0.01 -0.01 37 1 -0.00 -0.01 -0.01 0.04 0.02 0.02 0.00 0.00 0.00 38 1 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.00 0.00 40 1 0.02 -0.09 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 41 1 0.01 -0.02 -0.00 0.03 -0.13 -0.02 0.00 -0.00 -0.00 42 1 0.56 0.59 0.52 -0.10 -0.11 -0.10 0.00 0.00 0.00 43 1 0.03 0.01 -0.02 0.56 0.14 -0.25 0.05 -0.06 -0.04 44 1 0.08 0.08 0.07 -0.02 -0.02 -0.02 -0.00 0.00 0.00 45 1 0.00 0.02 0.00 0.02 0.22 -0.00 -0.01 0.08 0.03 46 1 0.01 -0.01 0.00 0.10 -0.19 0.02 -0.08 0.53 0.19 47 1 -0.01 0.02 0.01 -0.20 0.18 0.08 -0.03 0.09 0.03 48 1 -0.01 -0.02 0.00 -0.08 -0.26 0.05 -0.13 0.71 0.27 64 65 66 A A A Frequencies -- 926.2584 936.1495 942.9372 Red. masses -- 1.4148 5.3177 2.4906 Frc consts -- 0.7152 2.7458 1.3048 IR Inten -- 2.7075 4.1885 6.9977 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.01 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 -0.01 -0.03 -0.01 0.04 0.08 0.04 -0.13 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 6 7 0.00 0.00 0.00 -0.14 0.01 -0.24 -0.02 0.00 -0.03 7 7 0.03 0.02 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.06 8 7 0.02 0.02 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.06 -0.01 0.01 -0.14 -0.03 -0.02 11 6 0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.03 -0.03 -0.01 12 6 -0.01 -0.00 0.01 0.02 0.02 -0.07 -0.11 -0.03 0.20 13 6 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.05 0.01 -0.00 14 6 0.00 0.00 0.00 0.03 0.03 0.02 0.03 0.02 0.04 15 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 0.00 -0.02 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 18 6 0.00 0.00 -0.00 -0.17 -0.07 0.10 -0.03 -0.01 0.01 19 6 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 0.03 21 6 0.02 0.02 0.01 -0.01 -0.00 0.02 0.03 -0.01 -0.03 22 6 -0.00 -0.00 -0.00 0.30 0.02 0.27 0.04 0.00 0.03 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 -0.08 -0.01 0.04 -0.01 -0.00 0.01 25 6 -0.11 -0.11 -0.09 0.00 -0.01 -0.01 -0.00 0.01 0.02 26 6 -0.00 0.00 -0.00 0.05 -0.02 0.07 0.01 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.03 0.02 -0.07 -0.00 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.11 -0.03 0.08 0.02 -0.00 0.01 29 6 0.00 -0.00 0.00 0.00 0.05 -0.14 0.00 0.01 -0.02 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.01 -0.08 -0.08 0.07 -0.13 -0.04 33 1 -0.00 0.00 -0.03 0.00 0.02 0.13 -0.06 0.00 -0.44 34 1 0.03 0.01 0.03 -0.13 -0.07 -0.17 0.41 0.24 0.52 35 1 -0.00 0.00 0.00 -0.04 -0.11 -0.12 -0.05 -0.02 -0.06 36 1 -0.00 0.00 0.00 -0.06 0.10 0.20 -0.05 0.14 0.18 37 1 -0.00 -0.00 -0.00 -0.08 0.00 0.06 -0.07 -0.04 -0.04 38 1 -0.00 0.00 -0.01 -0.05 -0.01 0.06 0.10 0.04 -0.13 39 1 -0.00 -0.00 0.00 -0.02 -0.01 -0.03 0.05 -0.02 0.07 40 1 0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.09 0.02 0.03 41 1 0.00 -0.00 0.00 -0.04 0.03 0.00 0.07 0.05 0.02 42 1 -0.08 -0.10 -0.09 -0.03 0.01 0.01 0.08 -0.03 -0.02 43 1 -0.00 -0.00 -0.00 0.58 0.09 0.07 0.07 0.02 0.01 44 1 0.59 0.57 0.51 0.05 0.02 0.01 -0.12 -0.03 -0.01 45 1 -0.00 0.00 -0.00 0.09 -0.00 0.08 0.01 -0.00 0.01 46 1 0.00 0.00 0.00 -0.04 0.03 -0.07 -0.00 0.00 -0.01 47 1 -0.00 -0.00 -0.00 0.16 0.10 0.03 0.03 0.02 0.00 48 1 -0.00 -0.00 0.00 0.10 0.09 -0.12 0.02 0.01 -0.02 67 68 69 A A A Frequencies -- 988.9931 992.5319 996.5837 Red. masses -- 5.6285 1.3532 2.0960 Frc consts -- 3.2436 0.7854 1.2265 IR Inten -- 11.0459 0.1681 5.3277 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 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.03 -0.00 -0.00 0.00 -0.00 -0.02 0.02 5 7 -0.08 0.02 0.10 -0.00 -0.00 0.00 -0.02 -0.04 0.02 6 7 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 7 7 -0.14 0.14 0.01 -0.00 0.00 0.00 -0.03 0.04 0.01 8 7 0.32 -0.23 -0.12 0.01 -0.00 -0.00 0.06 -0.03 -0.03 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 0.05 -0.10 -0.00 -0.00 0.00 -0.00 -0.07 0.15 0.00 11 6 -0.02 -0.04 -0.06 0.00 0.00 0.00 0.04 0.06 0.08 12 6 -0.03 -0.00 0.04 0.00 -0.00 0.00 0.02 -0.05 0.01 13 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 14 6 -0.00 0.07 0.04 -0.00 -0.00 -0.00 0.01 -0.10 -0.06 15 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.04 -0.02 0.06 16 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 17 6 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.02 -0.09 -0.01 18 6 0.02 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.01 -0.00 19 6 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 20 6 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.06 0.04 21 6 -0.04 -0.11 0.18 -0.00 -0.00 0.00 0.01 -0.02 0.02 22 6 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.01 25 6 -0.03 0.20 -0.19 -0.00 0.00 -0.00 -0.02 0.05 -0.04 26 6 -0.00 -0.00 -0.00 -0.02 0.11 0.04 0.00 -0.01 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.01 0.01 -0.01 0.02 -0.12 -0.04 0.02 0.00 0.01 29 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 30 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.02 -0.13 -0.11 0.00 0.01 0.01 0.04 0.21 0.17 33 1 -0.04 0.08 -0.00 0.00 -0.00 -0.00 0.03 -0.11 -0.06 34 1 0.06 0.00 0.08 0.00 -0.01 -0.00 0.06 -0.16 -0.02 35 1 0.01 -0.05 -0.00 -0.00 0.01 0.00 -0.02 0.08 0.01 36 1 -0.02 -0.00 0.09 0.00 -0.00 -0.01 0.02 0.02 -0.13 37 1 -0.03 0.11 0.20 0.00 -0.01 -0.01 0.05 -0.17 -0.31 38 1 -0.10 0.01 0.14 0.00 -0.00 -0.01 0.08 -0.03 -0.20 39 1 0.03 -0.21 -0.05 -0.00 0.01 0.00 -0.14 0.61 0.08 40 1 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.07 -0.02 41 1 -0.05 0.15 0.03 0.00 -0.01 -0.00 0.10 -0.39 -0.05 42 1 -0.39 0.19 0.17 -0.01 0.00 0.00 -0.09 0.06 0.01 43 1 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.02 0.02 -0.01 44 1 -0.25 0.35 -0.04 -0.00 0.01 -0.00 -0.06 0.08 -0.02 45 1 -0.01 0.02 0.01 0.08 -0.60 -0.23 0.00 0.03 0.02 46 1 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 47 1 -0.01 -0.03 -0.01 -0.10 0.69 0.25 0.03 -0.03 -0.01 48 1 -0.00 -0.01 0.01 -0.01 0.02 0.01 0.01 0.01 -0.02 70 71 72 A A A Frequencies -- 1001.8828 1009.5028 1026.4156 Red. masses -- 2.6038 1.6312 1.3474 Frc consts -- 1.5399 0.9794 0.8364 IR Inten -- 37.3728 1.0701 0.4237 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 0.04 -0.01 0.08 -0.01 0.00 -0.02 -0.00 -0.00 0.00 3 9 0.08 0.01 0.03 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 5 7 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 7 7 0.02 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 8 7 -0.02 0.01 0.01 -0.01 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 0.04 -0.04 0.01 0.00 -0.05 0.00 0.00 -0.00 0.00 11 6 -0.01 -0.03 -0.03 -0.02 -0.08 -0.05 0.00 0.00 0.00 12 6 -0.04 -0.00 0.00 0.02 0.03 -0.02 -0.00 -0.00 -0.00 13 6 0.07 0.05 -0.04 -0.02 0.02 0.02 0.00 0.00 0.00 14 6 -0.00 0.04 0.02 0.02 0.08 0.06 -0.00 -0.00 -0.00 15 6 -0.01 0.01 -0.02 -0.03 0.01 -0.05 0.00 -0.00 0.00 16 6 -0.03 0.01 -0.05 0.00 0.01 0.02 -0.00 0.00 -0.00 17 6 -0.01 -0.04 -0.03 0.02 -0.11 -0.01 0.00 -0.00 -0.00 18 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.00 19 6 -0.07 0.02 -0.19 0.02 -0.02 0.05 -0.00 -0.00 0.00 20 6 -0.02 -0.02 0.22 -0.00 0.07 -0.04 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 23 6 -0.05 -0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 24 6 0.01 0.00 -0.00 0.02 0.01 -0.01 -0.01 0.03 0.01 25 6 0.01 -0.01 0.01 0.01 -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 0.00 0.01 27 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.12 -0.05 28 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.01 0.02 -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 -0.03 -0.07 -0.07 -0.01 -0.29 -0.15 -0.00 0.01 0.00 33 1 -0.04 0.04 -0.11 0.01 0.04 0.11 -0.00 -0.00 -0.01 34 1 0.06 0.05 0.06 -0.09 0.05 -0.05 0.01 0.00 0.00 35 1 0.01 -0.04 -0.01 -0.02 -0.09 -0.06 0.00 -0.00 0.00 36 1 -0.01 -0.01 0.05 -0.05 0.07 0.21 0.00 -0.01 -0.01 37 1 -0.02 0.06 0.12 -0.08 0.08 0.20 0.00 0.00 0.00 38 1 -0.03 0.00 0.07 -0.10 -0.00 0.03 0.00 0.00 0.01 39 1 -0.39 0.26 -0.28 -0.06 0.69 0.18 -0.00 0.01 0.00 40 1 -0.41 0.05 -0.50 0.08 0.05 0.13 -0.00 0.00 0.00 41 1 -0.04 -0.19 0.22 0.09 -0.34 -0.13 -0.00 -0.00 -0.00 42 1 0.05 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 43 1 -0.01 -0.01 0.00 -0.03 -0.01 0.01 0.01 -0.01 -0.00 44 1 -0.00 -0.02 0.01 0.03 -0.02 -0.00 -0.00 0.00 0.00 45 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.00 46 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.10 0.73 0.23 47 1 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 0.01 -0.01 48 1 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.10 -0.57 -0.20 73 74 75 A A A Frequencies -- 1034.9557 1050.9980 1060.0978 Red. masses -- 2.6350 2.9617 2.8901 Frc consts -- 1.6629 1.9275 1.9136 IR Inten -- 17.4749 5.0943 45.7226 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.07 5 7 0.00 0.04 0.03 -0.00 -0.00 0.01 0.04 -0.03 -0.02 6 7 -0.00 -0.00 -0.01 -0.03 0.00 -0.05 0.01 0.02 -0.07 7 7 0.05 0.01 -0.09 0.01 0.00 -0.01 -0.13 -0.03 0.19 8 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.02 0.02 -0.04 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.10 0.05 0.01 0.02 0.02 -0.01 0.01 0.11 11 6 0.01 0.08 0.00 -0.00 0.01 0.02 -0.04 -0.00 0.11 12 6 -0.13 -0.06 0.00 -0.01 -0.02 -0.00 -0.04 -0.00 -0.03 13 6 0.10 0.07 0.03 0.02 -0.00 0.00 0.02 -0.00 0.01 14 6 -0.07 -0.01 -0.06 0.01 -0.01 -0.02 -0.04 0.04 -0.11 15 6 0.02 0.01 0.04 -0.00 -0.00 0.02 0.07 0.00 0.11 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 18 6 -0.02 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 19 6 -0.07 -0.03 0.09 -0.01 -0.00 0.01 -0.00 0.00 -0.00 20 6 -0.04 0.03 -0.11 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.02 0.00 0.02 -0.00 0.00 0.00 0.11 -0.03 -0.10 22 6 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.01 -0.01 0.02 23 6 0.01 0.01 0.00 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 -0.02 0.01 0.00 -0.00 0.00 -0.04 0.05 -0.02 26 6 -0.00 0.00 -0.00 0.07 -0.05 0.17 -0.01 0.00 -0.01 27 6 0.00 0.00 0.01 -0.12 0.05 -0.15 0.01 0.00 0.01 28 6 0.02 -0.00 0.01 -0.13 0.04 -0.16 0.00 -0.00 0.01 29 6 -0.00 0.00 -0.02 0.07 -0.06 0.18 -0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.32 0.10 -0.03 -0.00 -0.01 -0.02 -0.29 -0.04 33 1 -0.14 0.10 -0.36 -0.01 -0.01 -0.06 -0.02 -0.06 -0.10 34 1 0.27 0.04 0.20 0.04 -0.04 0.01 -0.03 0.12 0.03 35 1 0.12 0.04 0.14 -0.00 -0.05 -0.05 0.12 -0.34 -0.17 36 1 0.10 -0.28 -0.35 -0.01 -0.01 0.01 0.02 -0.37 -0.12 37 1 0.14 0.14 0.14 -0.01 -0.01 0.01 -0.03 0.21 0.44 38 1 -0.09 -0.00 0.14 0.01 -0.00 -0.02 -0.02 0.03 -0.01 39 1 -0.06 0.27 0.05 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 40 1 -0.06 0.00 0.11 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.01 -0.07 -0.14 -0.01 0.01 -0.01 -0.06 -0.01 0.00 42 1 0.01 -0.00 0.03 -0.01 0.01 0.00 0.22 -0.10 -0.10 43 1 0.04 0.01 -0.02 -0.08 -0.03 0.11 -0.09 -0.04 0.08 44 1 -0.09 0.02 0.06 -0.02 0.01 0.01 0.22 -0.07 -0.16 45 1 -0.00 0.00 -0.00 0.40 -0.03 0.19 -0.04 -0.01 -0.02 46 1 0.01 -0.03 -0.01 0.05 0.09 -0.43 0.01 -0.02 0.01 47 1 0.02 -0.00 0.02 0.03 0.16 -0.41 -0.01 -0.01 0.02 48 1 -0.01 0.03 -0.01 0.38 0.03 0.23 -0.03 0.00 -0.00 76 77 78 A A A Frequencies -- 1065.7026 1089.8400 1099.8080 Red. masses -- 2.5956 2.5401 2.5012 Frc consts -- 1.7368 1.7776 1.7825 IR Inten -- 20.2537 28.2456 33.8750 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 0.01 -0.00 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 -0.01 -0.02 0.03 -0.04 -0.02 0.04 0.00 0.01 -0.02 5 7 0.03 0.00 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.01 -0.01 0.07 -0.04 -0.00 -0.04 0.06 -0.02 0.16 7 7 -0.11 -0.03 0.17 -0.04 -0.00 0.05 -0.01 0.00 0.01 8 7 0.02 0.01 -0.03 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 0.03 -0.12 -0.09 0.06 0.13 0.01 -0.01 0.13 0.10 11 6 0.06 0.06 -0.09 -0.03 -0.03 -0.02 0.01 -0.08 0.01 12 6 -0.03 0.06 0.03 -0.08 -0.04 -0.00 -0.03 -0.04 -0.04 13 6 -0.03 0.03 -0.00 0.13 0.00 -0.01 0.08 -0.02 0.01 14 6 -0.02 -0.04 0.06 0.08 -0.02 0.05 -0.00 0.02 0.01 15 6 -0.03 -0.01 -0.07 -0.08 -0.00 -0.07 -0.03 0.03 -0.12 16 6 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.01 0.00 18 6 -0.04 -0.01 0.00 0.08 0.02 0.00 -0.07 -0.02 0.03 19 6 0.01 -0.00 -0.00 -0.09 -0.03 0.07 -0.04 -0.01 0.02 20 6 0.01 0.00 0.01 -0.01 0.01 -0.07 -0.02 0.00 -0.04 21 6 0.09 -0.03 -0.08 0.06 -0.02 -0.06 0.02 -0.00 -0.02 22 6 0.01 0.00 -0.02 0.02 0.00 0.02 -0.03 0.01 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.08 0.03 -0.04 -0.09 -0.03 0.05 25 6 -0.03 0.04 -0.01 -0.02 0.03 -0.00 -0.01 0.01 -0.00 26 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.03 28 6 0.01 0.01 -0.01 -0.03 -0.01 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.03 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.01 -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 0.07 0.42 0.12 -0.15 0.01 -0.10 0.21 -0.26 0.08 33 1 -0.04 0.12 0.02 -0.08 0.04 -0.26 -0.02 -0.07 -0.13 34 1 -0.05 0.29 0.12 0.18 -0.12 0.06 0.06 -0.15 -0.05 35 1 -0.04 0.31 0.23 -0.13 0.04 -0.11 0.02 -0.02 0.02 36 1 0.04 0.15 -0.11 -0.09 0.31 0.31 -0.00 -0.02 0.03 37 1 0.11 -0.10 -0.29 -0.11 -0.19 -0.26 -0.01 0.04 0.08 38 1 -0.07 -0.02 0.16 0.11 -0.02 -0.14 0.09 0.01 -0.17 39 1 -0.02 0.11 0.03 -0.11 -0.08 -0.08 -0.05 -0.08 -0.06 40 1 0.01 0.01 0.00 -0.08 -0.04 0.08 -0.05 -0.02 0.02 41 1 0.05 -0.02 -0.00 0.15 0.06 -0.12 -0.00 0.02 -0.04 42 1 0.23 -0.14 -0.09 0.16 -0.08 -0.05 0.03 -0.00 -0.01 43 1 0.15 0.06 -0.13 -0.25 -0.10 0.26 0.49 0.19 -0.51 44 1 0.20 -0.07 -0.14 0.05 -0.01 -0.05 0.02 -0.01 -0.02 45 1 0.10 0.01 0.04 -0.16 -0.02 -0.05 0.22 0.03 0.05 46 1 0.01 0.03 -0.07 -0.03 -0.03 0.13 0.00 0.04 -0.10 47 1 0.04 0.03 -0.06 -0.07 -0.03 0.06 0.06 0.02 -0.03 48 1 0.07 0.01 0.01 -0.10 -0.03 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1132.0330 1151.5053 1156.3689 Red. masses -- 1.8430 1.9183 2.5275 Frc consts -- 1.3915 1.4987 1.9913 IR Inten -- 25.6490 16.2670 39.8252 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 0.01 -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 -0.01 -0.01 0.03 -0.00 -0.00 0.01 -0.05 -0.03 0.07 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.04 6 7 0.05 0.02 -0.02 -0.04 -0.01 -0.01 0.08 0.03 -0.06 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.10 -0.04 0.08 0.01 0.06 0.08 -0.13 11 6 -0.04 -0.01 0.01 0.13 -0.10 -0.12 -0.04 -0.10 -0.08 12 6 0.03 0.03 0.04 0.00 -0.00 -0.00 -0.04 0.00 0.04 13 6 0.02 0.02 -0.07 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 14 6 0.00 0.02 -0.01 -0.12 0.03 0.07 -0.03 0.03 0.06 15 6 0.06 -0.01 0.08 0.00 0.02 0.04 0.09 0.01 0.15 16 6 -0.00 0.01 -0.08 0.00 0.00 -0.01 0.01 -0.01 0.05 17 6 -0.08 -0.02 0.04 -0.02 0.00 0.00 0.03 0.00 0.01 18 6 -0.02 -0.01 0.00 -0.01 0.00 -0.03 -0.02 -0.01 0.01 19 6 -0.06 -0.02 0.05 -0.01 -0.00 0.01 0.03 0.01 0.00 20 6 0.06 0.01 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.04 22 6 -0.03 -0.00 -0.01 0.03 0.01 0.02 -0.04 -0.01 -0.01 23 6 -0.04 -0.00 -0.02 -0.01 -0.00 -0.00 0.04 0.00 0.02 24 6 -0.03 -0.01 0.02 -0.00 0.01 -0.03 -0.03 -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 -0.02 -0.01 0.03 0.01 0.01 -0.01 27 6 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.03 -0.00 -0.01 28 6 0.01 0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 32 1 -0.15 -0.02 -0.09 0.26 -0.14 -0.01 -0.36 -0.07 -0.34 33 1 0.04 0.01 0.07 0.01 -0.02 -0.02 -0.09 0.27 -0.05 34 1 -0.05 0.05 0.01 0.00 -0.07 -0.04 0.16 -0.23 0.01 35 1 -0.00 -0.07 -0.07 0.12 0.23 0.40 -0.00 0.08 0.11 36 1 -0.01 -0.03 0.03 0.10 -0.17 -0.32 0.01 0.00 -0.01 37 1 -0.04 0.02 0.05 0.20 0.17 0.13 0.02 0.04 0.03 38 1 -0.01 -0.00 0.06 0.12 -0.00 -0.17 0.06 -0.03 -0.09 39 1 -0.28 -0.04 -0.15 -0.09 -0.04 -0.08 0.15 -0.00 0.12 40 1 0.16 -0.02 0.25 0.03 -0.00 0.04 -0.21 -0.00 -0.21 41 1 0.74 0.18 -0.22 0.19 0.05 -0.05 -0.30 -0.07 0.09 42 1 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.18 -0.14 -0.04 43 1 0.11 0.05 -0.13 -0.18 -0.10 0.21 0.13 0.05 -0.15 44 1 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.06 0.04 0.02 45 1 0.07 0.01 0.01 -0.21 -0.04 0.02 0.18 0.03 -0.00 46 1 0.01 0.01 -0.04 0.13 0.07 -0.13 -0.06 -0.02 0.02 47 1 0.01 0.00 0.00 0.13 0.08 -0.15 -0.06 -0.04 0.09 48 1 0.05 0.01 -0.02 -0.22 -0.04 0.02 0.18 0.04 -0.03 82 83 84 A A A Frequencies -- 1162.4427 1178.6195 1191.8980 Red. masses -- 1.4340 1.6982 1.6892 Frc consts -- 1.1417 1.3899 1.4138 IR Inten -- 3.1978 37.0837 31.9806 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 0.01 0.00 0.00 4 8 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.05 -0.04 -0.01 6 7 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.03 0.03 8 7 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.06 -0.02 -0.05 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.02 0.01 0.03 0.02 0.01 0.02 -0.00 0.00 0.00 11 6 0.06 -0.01 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 -0.02 12 6 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.03 -0.02 13 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 0.02 0.00 0.00 14 6 -0.04 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.01 15 6 -0.02 0.00 -0.00 0.01 0.00 0.02 0.01 0.00 0.02 16 6 -0.00 0.00 -0.01 -0.10 0.00 -0.10 -0.01 0.00 -0.02 17 6 -0.01 0.00 -0.00 0.05 0.01 0.02 0.01 0.00 0.01 18 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.07 -0.01 -0.00 -0.01 20 6 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.01 -0.00 -0.01 21 6 -0.01 0.00 0.01 0.00 -0.01 0.01 0.03 0.06 -0.10 22 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.00 -0.00 -0.08 -0.00 -0.06 -0.01 0.00 -0.01 24 6 0.05 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.07 -0.05 0.14 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.07 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.02 -0.01 0.03 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 -0.02 0.04 -0.08 0.03 -0.07 -0.05 0.01 -0.06 33 1 0.02 -0.05 -0.00 -0.02 0.07 -0.02 -0.00 -0.03 -0.03 34 1 -0.03 0.02 -0.01 0.03 -0.10 -0.03 -0.08 0.19 0.02 35 1 0.04 0.07 0.12 -0.01 0.04 0.03 -0.01 0.04 0.03 36 1 0.04 -0.06 -0.12 0.00 0.03 0.00 0.00 0.02 0.00 37 1 0.07 0.05 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.02 38 1 0.03 0.00 -0.04 -0.01 -0.00 -0.02 0.03 0.00 -0.03 39 1 -0.05 -0.01 -0.04 0.25 0.02 0.20 0.05 0.00 0.04 40 1 0.05 0.00 0.05 0.63 0.02 0.50 0.06 0.00 0.06 41 1 0.10 0.02 -0.03 -0.32 -0.08 0.10 -0.10 -0.02 0.02 42 1 -0.03 0.02 0.01 0.11 -0.11 0.01 -0.47 0.55 -0.11 43 1 -0.06 -0.02 0.07 0.01 0.00 -0.01 0.01 0.00 -0.01 44 1 0.02 -0.01 -0.01 0.04 -0.01 -0.04 -0.43 0.12 0.36 45 1 0.35 0.06 -0.05 0.00 -0.00 0.00 0.01 0.00 0.00 46 1 -0.32 -0.18 0.40 0.01 0.01 -0.01 0.00 0.00 -0.01 47 1 -0.30 -0.16 0.31 0.01 0.00 -0.00 0.00 -0.00 0.00 48 1 0.45 0.08 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 1194.3409 1223.5895 1228.8132 Red. masses -- 1.9466 1.2917 2.6617 Frc consts -- 1.6360 1.1394 2.3680 IR Inten -- 3.3654 1.9279 7.9650 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.04 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 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.04 5 7 -0.03 -0.01 0.08 0.00 -0.00 -0.00 0.02 0.01 0.01 6 7 -0.04 -0.02 0.04 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 7 0.02 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.01 0.01 9 7 0.00 0.00 -0.00 0.04 0.01 -0.02 0.01 0.00 -0.00 10 6 0.05 0.01 -0.08 -0.01 -0.00 -0.01 0.13 0.01 0.20 11 6 0.04 -0.01 0.10 0.00 -0.00 0.00 -0.05 0.02 -0.08 12 6 -0.02 0.02 0.01 0.00 0.00 0.00 -0.05 -0.04 -0.06 13 6 -0.10 -0.01 -0.02 0.01 0.00 -0.00 -0.15 -0.04 0.05 14 6 -0.00 0.03 -0.06 -0.00 0.00 -0.00 0.02 -0.04 0.04 15 6 -0.05 0.00 -0.09 0.00 0.00 0.00 0.01 0.01 0.04 16 6 -0.02 -0.01 0.03 0.00 0.00 -0.01 -0.03 -0.02 0.10 17 6 -0.02 -0.00 -0.02 0.00 -0.00 0.01 -0.04 0.01 -0.10 18 6 0.01 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 19 6 0.04 0.01 -0.02 -0.01 -0.00 0.00 0.08 0.02 -0.04 20 6 0.03 -0.00 0.04 -0.00 -0.00 -0.00 0.05 0.00 0.04 21 6 0.07 -0.01 -0.07 -0.00 0.00 0.00 0.01 0.01 -0.01 22 6 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 24 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.01 25 6 -0.04 0.01 0.04 0.00 0.00 -0.00 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.01 0.00 -0.01 27 6 0.00 -0.00 0.01 0.02 -0.01 0.04 0.01 0.00 -0.00 28 6 -0.01 -0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 29 6 0.00 -0.00 0.01 0.03 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.10 -0.03 0.05 -0.02 -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 0.21 -0.04 0.23 0.01 -0.00 0.01 -0.26 0.04 -0.25 33 1 -0.13 0.45 0.08 0.01 -0.01 0.00 -0.09 0.13 -0.03 34 1 0.17 -0.40 -0.10 -0.01 0.01 0.01 0.08 -0.07 -0.03 35 1 0.08 -0.17 -0.09 0.00 -0.01 -0.00 -0.08 0.15 0.06 36 1 0.00 -0.14 -0.01 0.00 -0.01 -0.00 -0.01 0.16 0.04 37 1 -0.02 0.09 0.17 -0.00 0.01 0.01 0.01 -0.09 -0.14 38 1 -0.08 -0.01 0.12 0.00 -0.00 -0.00 0.03 0.01 -0.01 39 1 -0.03 0.00 -0.03 0.03 0.00 0.03 -0.36 -0.02 -0.40 40 1 0.13 0.01 0.06 -0.02 -0.00 -0.01 0.27 0.02 0.13 41 1 0.19 0.03 -0.01 -0.03 -0.01 0.01 0.40 0.09 -0.06 42 1 0.19 -0.11 -0.08 -0.00 0.00 0.00 -0.04 0.06 -0.02 43 1 -0.02 -0.01 0.03 0.07 0.02 -0.05 0.09 0.03 -0.09 44 1 -0.31 0.15 0.20 0.01 -0.00 -0.00 0.03 -0.02 -0.01 45 1 -0.04 -0.00 -0.00 -0.37 -0.03 -0.05 -0.05 -0.00 -0.01 46 1 -0.02 -0.02 0.05 -0.14 -0.12 0.30 0.01 0.00 -0.01 47 1 -0.01 0.00 -0.01 0.30 0.23 -0.49 0.04 0.03 -0.07 48 1 -0.01 -0.00 0.01 0.54 0.06 0.06 0.06 0.01 0.01 88 89 90 A A A Frequencies -- 1248.5761 1253.7215 1256.2830 Red. masses -- 2.8513 1.7900 1.7665 Frc consts -- 2.6189 1.6577 1.6426 IR Inten -- 16.1845 14.1491 8.3774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.02 5 7 -0.01 0.01 0.01 0.04 -0.04 -0.01 0.03 -0.03 0.00 6 7 0.05 0.01 0.03 -0.02 -0.00 -0.00 0.02 -0.00 0.03 7 7 0.01 -0.01 0.00 -0.03 0.05 -0.02 -0.02 0.04 -0.02 8 7 0.00 0.01 -0.01 -0.02 -0.04 0.07 -0.02 -0.03 0.05 9 7 -0.07 -0.02 0.03 -0.04 -0.01 0.02 0.03 0.01 -0.02 10 6 -0.01 -0.01 0.03 0.06 0.03 -0.07 0.05 0.02 -0.05 11 6 -0.04 0.02 -0.01 0.03 -0.05 0.03 -0.01 -0.03 0.03 12 6 0.00 -0.00 -0.01 -0.03 0.01 0.02 -0.03 0.01 0.01 13 6 0.01 -0.00 0.01 -0.04 -0.00 -0.01 -0.03 -0.00 -0.01 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.02 -0.02 15 6 0.02 0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.01 -0.03 16 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.02 -0.01 0.02 17 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.01 -0.07 -0.01 -0.01 0.03 0.02 0.01 -0.04 19 6 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.01 -0.00 0.01 21 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 22 6 0.10 0.03 -0.07 -0.04 -0.01 0.03 0.07 0.03 -0.05 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 24 6 -0.15 -0.04 0.05 0.06 0.02 -0.03 -0.11 -0.03 0.04 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 26 6 -0.06 -0.04 0.08 -0.03 -0.02 0.03 0.02 0.01 -0.02 27 6 -0.11 -0.03 0.03 -0.03 -0.00 -0.01 0.01 -0.01 0.02 28 6 0.10 0.02 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.03 29 6 0.09 0.04 -0.06 0.02 -0.00 0.01 -0.00 0.01 -0.03 30 6 0.19 0.07 -0.11 0.11 0.04 -0.05 -0.10 -0.03 0.04 31 6 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.01 0.00 -0.01 32 1 -0.01 -0.04 -0.02 -0.03 0.09 0.06 -0.01 0.06 0.08 33 1 -0.01 0.03 0.02 -0.04 0.05 -0.04 -0.04 0.08 -0.02 34 1 0.00 -0.06 -0.03 0.05 0.11 0.09 0.05 0.05 0.06 35 1 -0.04 0.02 -0.02 0.05 -0.08 -0.03 0.02 -0.07 -0.06 36 1 -0.00 0.05 0.03 -0.00 -0.08 0.01 -0.01 -0.04 0.04 37 1 -0.02 -0.04 -0.05 -0.01 0.06 0.10 -0.03 0.03 0.06 38 1 -0.03 0.00 0.04 0.07 -0.01 -0.10 0.04 -0.00 -0.05 39 1 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.02 40 1 -0.01 -0.00 -0.01 0.08 0.00 0.05 0.06 0.00 0.04 41 1 0.01 0.00 -0.01 0.01 -0.00 0.02 0.01 -0.00 0.01 42 1 0.08 -0.08 -0.00 -0.34 0.34 -0.01 -0.28 0.29 -0.02 43 1 -0.47 -0.18 0.39 0.23 0.08 -0.19 -0.38 -0.13 0.31 44 1 -0.09 0.05 0.06 0.41 -0.21 -0.24 0.34 -0.17 -0.20 45 1 -0.29 -0.07 0.08 -0.36 -0.05 0.02 0.38 0.05 -0.00 46 1 -0.29 -0.14 0.28 -0.18 -0.10 0.22 0.17 0.10 -0.22 47 1 0.17 0.06 -0.09 -0.01 -0.01 0.01 0.05 0.02 -0.03 48 1 0.22 0.06 -0.06 -0.14 -0.02 -0.00 0.19 0.04 -0.01 91 92 93 A A A Frequencies -- 1279.2049 1290.6100 1328.2138 Red. masses -- 1.8510 1.8943 6.8327 Frc consts -- 1.7846 1.8590 7.1019 IR Inten -- 14.0748 23.1147 4.7033 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.01 0.03 0.00 -0.00 0.02 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 0.03 0.01 -0.03 -0.02 -0.00 0.01 0.00 0.00 -0.00 5 7 0.00 -0.06 0.08 0.01 0.05 -0.07 -0.00 -0.01 0.01 6 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.11 -0.02 -0.05 7 7 -0.01 0.05 -0.05 -0.00 -0.03 0.04 0.00 0.00 -0.00 8 7 -0.02 -0.01 0.04 0.02 0.00 -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 0.01 10 6 -0.04 -0.05 0.09 0.11 0.05 0.04 -0.02 -0.01 -0.01 11 6 -0.02 0.06 -0.03 0.01 -0.06 0.01 0.04 0.01 0.01 12 6 -0.01 0.05 -0.02 -0.00 -0.06 -0.00 0.00 0.01 0.00 13 6 -0.02 0.01 -0.05 -0.12 -0.00 -0.09 0.01 0.00 0.00 14 6 -0.00 -0.03 0.03 0.01 0.02 -0.01 -0.01 -0.00 -0.01 15 6 0.01 -0.01 0.02 -0.02 0.01 -0.02 -0.05 -0.01 0.01 16 6 0.06 0.03 -0.09 0.03 0.02 -0.06 0.00 0.00 0.00 17 6 -0.04 -0.01 0.00 -0.05 -0.01 -0.01 0.00 -0.00 -0.00 18 6 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.19 0.02 0.13 19 6 -0.02 -0.00 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.01 -0.00 0.04 -0.00 0.00 -0.00 21 6 0.06 -0.01 -0.05 -0.05 0.01 0.04 0.01 -0.00 -0.00 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.02 0.03 -0.12 23 6 -0.03 -0.02 0.06 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.10 -0.13 0.39 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.22 -0.01 -0.07 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.06 -0.16 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.08 -0.18 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.19 0.00 -0.10 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 -0.06 0.23 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.02 32 1 0.06 -0.17 -0.10 -0.15 0.26 0.05 0.07 -0.02 0.02 33 1 -0.09 0.32 0.09 0.04 -0.19 -0.10 0.01 -0.02 -0.01 34 1 0.04 -0.33 -0.17 0.00 0.22 0.12 -0.02 -0.02 -0.02 35 1 -0.05 0.10 0.06 0.03 -0.05 -0.03 0.03 0.00 0.04 36 1 0.01 0.07 -0.05 -0.02 -0.03 0.06 -0.00 -0.02 -0.02 37 1 0.03 -0.06 -0.11 -0.02 0.04 0.08 0.03 0.02 0.01 38 1 -0.13 -0.00 0.14 0.07 -0.01 -0.17 -0.01 -0.00 0.01 39 1 0.37 0.01 0.39 0.48 0.01 0.50 -0.01 0.00 -0.01 40 1 -0.23 -0.00 -0.19 -0.15 0.01 -0.17 -0.00 -0.00 0.00 41 1 0.18 0.04 -0.06 0.31 0.06 -0.06 -0.01 -0.00 0.00 42 1 -0.13 0.18 -0.06 0.05 -0.09 0.04 0.00 -0.00 -0.00 43 1 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.04 -0.00 -0.07 44 1 0.22 -0.10 -0.13 -0.12 0.05 0.08 -0.00 0.01 -0.00 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.33 -0.02 -0.08 46 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.17 0.17 -0.41 47 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.06 -0.03 0.04 48 1 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.31 0.08 -0.08 94 95 96 A A A Frequencies -- 1342.8159 1347.0805 1347.3446 Red. masses -- 6.8719 1.9719 2.2406 Frc consts -- 7.3006 2.1083 2.3965 IR Inten -- 49.3567 0.9919 36.4034 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 0.07 0.01 -0.00 0.03 -0.01 0.00 -0.03 3 9 -0.15 -0.02 -0.02 -0.04 -0.01 -0.01 0.04 0.01 0.01 4 8 0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.01 -0.01 0.00 5 7 0.00 0.02 -0.02 0.00 -0.03 0.03 -0.01 0.06 -0.05 6 7 -0.01 -0.00 0.00 0.03 0.00 0.01 0.02 0.00 0.01 7 7 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 8 7 0.01 -0.00 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.04 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.07 0.00 0.11 -0.02 -0.01 0.02 0.03 0.01 -0.02 11 6 -0.00 0.06 -0.00 -0.00 -0.05 -0.02 -0.02 0.05 0.02 12 6 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.03 0.02 13 6 -0.06 0.05 -0.33 -0.03 -0.02 0.06 0.03 0.02 -0.07 14 6 -0.01 -0.03 0.02 0.02 0.02 -0.01 -0.01 -0.02 0.01 15 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 16 6 -0.20 -0.01 -0.12 0.02 0.02 -0.09 -0.03 -0.02 0.10 17 6 -0.05 -0.05 0.24 -0.06 -0.01 -0.00 0.07 0.01 0.01 18 6 0.01 0.00 0.01 -0.04 -0.00 -0.04 -0.04 -0.00 -0.03 19 6 0.12 -0.00 0.14 -0.03 0.00 -0.03 0.04 -0.00 0.04 20 6 0.03 -0.02 0.11 0.09 0.02 -0.02 -0.11 -0.02 0.02 21 6 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.01 22 6 0.00 0.00 -0.00 0.01 -0.00 0.02 0.01 -0.00 0.02 23 6 0.37 0.10 -0.19 0.08 0.00 0.05 -0.09 -0.00 -0.06 24 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.02 25 6 -0.00 -0.02 0.02 0.01 0.02 -0.03 -0.01 -0.05 0.07 26 6 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.05 -0.00 -0.01 27 6 -0.00 -0.00 0.00 0.04 0.03 -0.06 0.03 0.02 -0.05 28 6 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 29 6 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 30 6 -0.00 0.00 -0.00 0.06 -0.04 0.12 0.06 -0.03 0.11 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 32 1 0.08 -0.30 -0.14 -0.08 0.33 0.12 0.11 -0.35 -0.10 33 1 0.02 -0.05 -0.08 -0.01 0.03 0.02 -0.00 0.01 -0.01 34 1 0.02 -0.14 -0.06 -0.04 0.03 -0.02 0.07 -0.08 0.02 35 1 -0.05 0.07 0.04 0.01 -0.02 -0.04 -0.03 0.02 0.02 36 1 0.03 0.05 -0.08 -0.02 -0.02 0.08 0.02 0.02 -0.08 37 1 0.04 -0.05 -0.09 -0.05 0.02 0.07 0.04 -0.03 -0.08 38 1 -0.10 -0.00 0.15 0.05 0.01 -0.07 -0.05 -0.01 0.08 39 1 -0.31 -0.08 0.02 -0.12 -0.02 -0.05 0.14 0.02 0.06 40 1 0.01 -0.00 0.02 0.05 0.00 0.03 -0.06 -0.00 -0.04 41 1 -0.31 -0.10 0.25 -0.20 -0.05 0.08 0.23 0.05 -0.09 42 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 43 1 0.00 0.00 -0.00 -0.05 -0.02 0.07 -0.05 -0.01 0.06 44 1 0.03 -0.04 0.01 -0.07 0.06 0.01 0.15 -0.13 -0.02 45 1 -0.02 -0.00 -0.00 0.43 0.06 0.02 0.40 0.05 0.02 46 1 0.01 0.01 -0.02 -0.22 -0.15 0.34 -0.20 -0.14 0.31 47 1 -0.00 -0.00 0.01 0.16 0.13 -0.28 0.15 0.12 -0.26 48 1 0.02 0.00 0.00 -0.41 -0.06 -0.04 -0.38 -0.05 -0.04 97 98 99 A A A Frequencies -- 1348.3114 1366.2688 1380.8729 Red. masses -- 3.6189 2.1114 3.1611 Frc consts -- 3.8763 2.3222 3.5514 IR Inten -- 29.9723 19.5838 14.3686 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 -0.03 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 5 7 -0.05 0.14 -0.08 -0.02 -0.04 0.07 -0.02 -0.07 0.07 6 7 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.11 -0.01 -0.06 7 7 -0.09 0.12 -0.03 -0.02 0.05 -0.04 -0.01 0.05 -0.04 8 7 0.13 -0.00 -0.14 0.01 0.02 -0.04 0.00 0.04 -0.05 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.02 -0.01 -0.08 -0.03 0.09 0.01 -0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.00 -0.11 -0.07 0.05 -0.00 0.02 12 6 0.03 -0.05 0.05 0.01 0.03 -0.03 -0.01 0.09 0.01 13 6 -0.02 -0.02 0.09 0.05 0.02 -0.07 -0.01 0.01 0.00 14 6 0.01 0.01 -0.01 0.04 0.04 -0.03 -0.02 -0.00 -0.01 15 6 0.00 -0.00 0.00 0.01 0.00 0.03 -0.02 0.00 -0.00 16 6 0.04 0.02 -0.08 -0.05 -0.02 0.05 -0.00 -0.00 0.01 17 6 -0.06 -0.01 -0.02 0.07 0.01 0.03 0.00 0.00 -0.01 18 6 0.00 0.00 0.01 -0.02 -0.00 -0.02 0.23 0.02 0.17 19 6 -0.05 0.00 -0.04 0.06 -0.00 0.06 0.01 0.00 -0.00 20 6 0.09 0.02 -0.03 -0.10 -0.02 0.02 -0.00 -0.00 0.00 21 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 0.02 -0.03 0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.07 23 6 0.05 -0.00 0.07 -0.02 0.01 -0.07 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.01 0.02 0.00 0.01 -0.12 -0.01 -0.04 25 6 -0.04 -0.17 0.23 -0.00 -0.03 0.04 -0.01 -0.02 0.03 26 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 27 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.05 -0.02 0.05 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.09 29 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.11 0.03 -0.03 30 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.01 -0.02 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.11 0.06 -0.12 0.75 0.33 -0.19 0.04 -0.18 33 1 -0.00 0.10 -0.02 0.00 0.01 0.10 0.13 -0.45 -0.16 34 1 0.11 -0.39 -0.06 -0.05 -0.05 -0.08 -0.11 0.01 -0.07 35 1 0.01 -0.02 -0.02 0.03 0.00 -0.05 0.05 0.00 0.06 36 1 -0.00 -0.02 0.02 -0.06 0.01 0.20 -0.01 -0.01 -0.02 37 1 -0.02 0.00 0.02 -0.12 0.05 0.19 0.06 0.03 0.01 38 1 0.03 0.00 -0.02 0.07 0.01 -0.09 -0.02 -0.00 0.05 39 1 -0.10 -0.01 -0.05 -0.00 0.00 -0.04 0.01 0.01 -0.00 40 1 0.05 0.00 0.03 -0.09 -0.00 -0.07 0.01 0.00 -0.00 41 1 -0.18 -0.04 0.06 0.14 0.03 -0.06 0.03 0.01 -0.01 42 1 0.10 -0.12 0.02 0.11 -0.10 -0.01 0.09 -0.10 0.01 43 1 0.01 0.00 -0.01 0.00 -0.01 0.01 0.09 0.05 -0.19 44 1 0.51 -0.46 -0.06 0.07 -0.07 0.00 0.05 -0.05 -0.00 45 1 -0.09 -0.01 -0.00 -0.05 -0.01 -0.00 0.25 0.04 0.00 46 1 0.04 0.03 -0.07 0.01 0.01 -0.02 -0.04 -0.02 0.02 47 1 -0.04 -0.03 0.06 -0.04 -0.02 0.05 0.27 0.18 -0.37 48 1 0.08 0.01 0.01 0.04 0.00 0.01 -0.27 -0.02 -0.07 100 101 102 A A A Frequencies -- 1388.5828 1395.7949 1425.9817 Red. masses -- 2.1449 1.6836 2.0517 Frc consts -- 2.4367 1.9326 2.4580 IR Inten -- 8.5560 8.7911 27.2518 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 5 7 0.02 0.10 -0.08 0.03 -0.07 0.08 0.03 -0.00 -0.04 6 7 -0.06 -0.01 -0.03 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 7 7 0.00 -0.05 0.05 0.00 0.04 -0.05 0.06 -0.06 -0.01 8 7 -0.00 -0.06 0.06 -0.00 0.08 -0.09 -0.02 0.07 -0.06 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.08 -0.01 0.02 -0.00 0.00 -0.01 0.04 0.06 -0.01 11 6 -0.00 -0.01 -0.02 0.00 0.03 0.02 -0.10 -0.01 -0.10 12 6 0.03 -0.12 -0.02 0.00 -0.08 -0.08 -0.02 0.00 0.01 13 6 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 14 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.04 -0.01 -0.01 15 6 0.01 -0.01 0.03 -0.00 -0.00 -0.01 0.04 -0.01 0.08 16 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 17 6 0.02 0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.01 18 6 0.11 0.01 0.08 -0.00 -0.00 -0.00 0.02 0.00 0.01 19 6 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 -0.03 0.04 -0.02 0.01 -0.06 0.07 0.02 -0.10 0.09 22 6 -0.02 -0.00 -0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 23 6 0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 25 6 0.02 0.01 -0.04 -0.03 -0.01 0.04 -0.09 0.07 0.03 26 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 27 6 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 28 6 -0.02 -0.02 0.04 0.00 0.00 -0.00 -0.01 -0.01 0.01 29 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 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 0.06 0.15 0.13 0.01 -0.19 -0.10 0.57 -0.05 0.50 33 1 -0.20 0.75 0.29 -0.13 0.37 0.36 -0.01 0.00 -0.14 34 1 0.14 -0.06 0.06 -0.03 0.66 0.22 -0.05 0.00 -0.01 35 1 0.00 0.01 -0.01 -0.02 -0.01 0.00 -0.05 0.14 -0.01 36 1 -0.02 -0.01 0.05 0.02 -0.01 -0.06 -0.05 0.10 0.14 37 1 -0.04 0.00 0.04 0.02 -0.02 -0.06 -0.11 -0.01 0.13 38 1 0.09 0.01 -0.16 0.16 0.01 -0.26 -0.19 -0.01 0.30 39 1 -0.03 -0.01 -0.03 0.00 -0.01 0.02 0.02 -0.01 0.02 40 1 -0.04 -0.01 -0.02 0.00 -0.00 0.01 0.02 0.00 0.02 41 1 -0.02 -0.00 -0.01 -0.03 -0.01 0.01 -0.01 -0.00 0.01 42 1 -0.10 0.12 -0.02 0.06 -0.12 0.08 -0.20 0.11 0.10 43 1 0.05 0.03 -0.10 -0.00 0.00 0.01 0.03 0.01 -0.04 44 1 -0.06 0.06 0.01 0.06 -0.05 -0.01 0.13 -0.04 -0.11 45 1 0.08 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 46 1 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 47 1 0.11 0.08 -0.15 -0.00 -0.00 0.01 0.02 0.02 -0.04 48 1 -0.11 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.00 -0.01 103 104 105 A A A Frequencies -- 1432.7473 1435.0681 1460.9200 Red. masses -- 2.2653 1.2759 1.4159 Frc consts -- 2.7398 1.5481 1.7805 IR Inten -- 22.6072 1.9339 97.6711 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.02 0.00 0.02 -0.01 0.01 0.01 0.03 -0.05 -0.03 5 7 -0.04 -0.03 0.06 0.01 0.00 -0.01 -0.03 0.01 0.01 6 7 -0.02 -0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.00 7 7 -0.08 0.09 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 8 7 0.02 -0.07 0.05 -0.00 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 0.07 0.01 -0.03 -0.00 -0.02 -0.01 -0.03 0.12 -0.00 11 6 -0.10 0.02 -0.06 0.02 0.03 0.04 0.04 -0.03 0.00 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 13 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 14 6 0.03 -0.02 -0.02 -0.00 -0.09 -0.11 -0.01 -0.01 -0.02 15 6 0.03 -0.01 0.06 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 16 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.02 0.00 0.01 17 6 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 18 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 20 6 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 21 6 -0.03 0.12 -0.10 0.00 -0.01 0.01 0.00 0.02 -0.03 22 6 -0.01 -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 0.11 -0.10 -0.03 -0.01 0.01 0.00 0.02 -0.02 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 -0.01 -0.00 0.00 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 0.00 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 0.56 -0.22 0.39 -0.11 -0.09 -0.15 -0.15 0.11 -0.09 33 1 0.03 -0.17 0.09 -0.00 0.02 -0.00 -0.02 0.01 0.18 34 1 0.04 0.24 0.10 0.00 -0.04 -0.01 0.08 0.28 0.14 35 1 -0.06 0.16 0.01 0.13 0.48 0.34 0.10 0.01 0.10 36 1 -0.05 0.11 0.11 -0.25 0.31 0.34 -0.06 0.05 0.09 37 1 -0.09 -0.01 0.14 0.06 0.14 0.51 0.09 0.04 0.04 38 1 0.07 -0.00 -0.12 0.07 0.01 -0.12 -0.46 -0.04 0.72 39 1 0.03 -0.00 0.05 0.00 0.00 0.01 0.01 -0.02 0.02 40 1 0.04 -0.00 0.04 0.00 -0.00 0.00 0.01 -0.00 0.03 41 1 -0.03 -0.01 0.02 -0.01 -0.00 0.01 -0.04 -0.01 0.02 42 1 0.27 -0.17 -0.11 -0.02 0.01 0.01 0.05 -0.01 -0.03 43 1 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 44 1 -0.15 0.03 0.14 0.01 0.00 -0.01 0.01 -0.02 0.01 45 1 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 46 1 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 47 1 0.02 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.00 48 1 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1475.2655 1493.3695 1509.1574 Red. masses -- 3.0873 3.4946 1.2600 Frc consts -- 3.9589 4.5918 1.6908 IR Inten -- 12.0686 22.6830 8.4964 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 -0.03 0.01 -0.05 0.01 -0.00 0.01 3 9 0.00 0.00 0.00 0.03 -0.00 0.03 -0.01 -0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.01 0.00 -0.02 0.02 -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 -0.01 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 0.00 -0.00 -0.01 -0.04 0.06 -0.00 -0.01 -0.02 11 6 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.03 0.04 -0.03 -0.06 0.05 -0.04 13 6 -0.00 -0.00 -0.00 0.02 0.03 -0.14 -0.00 -0.00 0.03 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 15 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.20 -0.00 0.18 -0.05 0.00 -0.05 17 6 -0.00 0.00 -0.00 -0.13 -0.02 0.00 0.03 0.00 0.00 18 6 0.11 0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.16 -0.03 0.02 0.03 0.01 -0.01 20 6 0.00 0.00 0.00 0.16 0.02 0.06 -0.04 -0.00 -0.01 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -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 -0.18 0.02 -0.01 0.05 24 6 -0.09 0.02 -0.10 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 0.01 0.00 26 6 -0.17 -0.06 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.16 0.04 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.17 0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.14 -0.05 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.13 -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 0.05 0.00 0.04 -0.08 0.10 -0.02 0.02 -0.02 0.01 33 1 -0.00 0.01 -0.01 0.00 -0.21 0.34 -0.01 -0.34 0.57 34 1 -0.01 0.01 -0.00 0.41 -0.22 0.03 0.68 -0.12 0.17 35 1 -0.00 -0.00 -0.01 -0.03 -0.02 -0.03 -0.02 0.05 0.00 36 1 0.00 -0.01 0.00 0.03 -0.05 -0.04 0.01 -0.04 -0.00 37 1 -0.01 -0.01 -0.01 -0.04 -0.02 -0.03 -0.06 -0.02 0.01 38 1 -0.01 -0.00 0.02 0.07 0.00 -0.14 -0.01 -0.00 -0.01 39 1 0.00 -0.00 0.00 0.10 -0.02 0.24 -0.02 0.01 -0.05 40 1 0.00 -0.00 0.00 0.09 -0.04 0.29 -0.01 0.01 -0.06 41 1 -0.00 -0.00 0.00 -0.35 -0.10 0.24 0.07 0.02 -0.05 42 1 0.00 0.00 -0.00 -0.03 0.01 0.01 -0.02 0.01 0.01 43 1 0.10 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 0.00 -0.02 0.01 0.00 -0.01 45 1 0.51 0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.07 -0.14 0.36 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.04 -0.13 0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 0.45 0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1515.3418 1523.8400 1529.8158 Red. masses -- 1.0427 1.1566 3.2688 Frc consts -- 1.4106 1.5824 4.5073 IR Inten -- 4.5668 2.6296 33.5378 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.05 -0.03 -0.02 0.24 -0.16 -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 -0.02 0.02 0.01 -0.11 0.09 0.03 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.06 -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 0.03 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.02 -0.02 0.01 12 6 -0.00 0.01 -0.00 -0.02 0.02 0.01 -0.07 0.06 0.05 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 0.01 -0.04 0.03 -0.02 0.02 -0.01 0.01 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 0.01 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.03 0.01 0.03 -0.13 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 0.02 -0.01 -0.01 0.11 -0.08 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 0.05 0.09 0.07 -0.03 0.05 -0.08 0.06 -0.03 33 1 -0.00 -0.02 0.04 -0.03 0.06 -0.01 -0.12 0.37 -0.16 34 1 0.05 -0.02 0.01 0.03 -0.09 -0.02 0.03 -0.29 -0.07 35 1 -0.05 -0.35 -0.19 0.54 -0.31 0.32 -0.29 0.17 -0.17 36 1 -0.02 0.60 -0.18 -0.22 -0.12 0.44 0.11 0.07 -0.23 37 1 0.59 0.24 0.09 0.24 -0.00 -0.39 -0.13 0.01 0.24 38 1 0.02 0.00 -0.04 0.01 -0.00 -0.02 -0.15 -0.02 0.26 39 1 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.00 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 0.01 -0.04 0.03 0.05 -0.18 0.14 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.05 0.02 0.04 -0.25 0.10 0.19 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1549.5943 1571.1297 1597.5097 Red. masses -- 3.3157 3.7392 4.6088 Frc consts -- 4.6909 5.4382 6.9299 IR Inten -- 9.6864 112.8623 82.8253 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.11 -0.14 0.03 6 7 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 -0.08 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.15 0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 0.00 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 -0.01 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.11 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.12 -0.05 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 -0.09 -0.06 0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.04 0.11 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.22 0.27 -0.05 22 6 0.07 0.05 -0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.24 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.06 -0.02 0.02 -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 -0.24 0.17 0.09 26 6 0.10 0.00 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.07 0.06 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.10 -0.01 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.04 0.00 -0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 33 1 0.00 -0.01 -0.00 -0.01 0.06 0.01 -0.03 0.13 -0.08 34 1 -0.00 0.01 -0.00 -0.02 -0.02 -0.01 -0.11 0.06 -0.03 35 1 0.06 -0.05 0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.04 0.04 0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 37 1 0.07 0.02 -0.03 -0.01 -0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.45 0.02 0.37 -0.00 -0.00 -0.01 40 1 -0.00 -0.00 -0.00 0.36 0.02 0.24 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.45 0.08 -0.04 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.01 0.00 0.43 -0.39 -0.06 43 1 -0.26 -0.07 0.04 -0.00 0.00 -0.00 0.01 0.00 -0.00 44 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.43 -0.17 -0.32 45 1 -0.33 -0.07 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 46 1 -0.27 -0.18 0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.24 -0.15 0.30 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.38 -0.09 0.06 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1604.4933 1618.8904 1655.8107 Red. masses -- 4.6901 8.3895 7.5718 Frc consts -- 7.1139 12.9546 12.2313 IR Inten -- 25.5142 25.0503 1.6074 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.11 -0.03 0.05 -0.33 -0.10 0.17 -0.11 -0.04 0.08 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 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 11 6 -0.04 -0.01 -0.01 -0.08 -0.02 -0.01 -0.02 -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 0.00 -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 0.22 0.06 -0.05 0.47 0.13 -0.15 0.16 0.05 -0.06 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 -0.19 -0.08 0.21 0.12 0.07 -0.22 0.01 0.04 -0.17 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 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.06 0.04 -0.15 -0.08 -0.05 0.19 -0.02 -0.02 0.10 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.19 0.07 -0.10 -0.14 0.00 -0.05 0.17 -0.09 0.35 25 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.09 0.00 -0.04 0.13 -0.01 0.07 -0.18 0.03 -0.15 27 6 0.01 -0.03 0.08 -0.00 -0.03 0.07 -0.02 0.08 -0.23 28 6 -0.06 -0.06 0.12 0.01 0.05 -0.14 0.00 -0.09 0.23 29 6 -0.16 -0.02 -0.02 -0.04 0.02 -0.06 0.19 -0.02 0.14 30 6 0.14 0.05 -0.07 0.04 -0.06 0.17 -0.16 0.08 -0.29 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.11 0.00 -0.06 -0.28 0.01 -0.17 -0.10 -0.00 -0.07 33 1 0.00 -0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 34 1 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.04 -0.02 0.02 0.07 -0.03 0.04 0.02 -0.00 0.01 36 1 -0.03 0.05 0.06 -0.06 0.08 0.10 -0.02 0.02 0.03 37 1 0.04 0.01 -0.01 0.08 0.02 -0.01 0.02 0.00 -0.00 38 1 -0.00 -0.00 0.01 -0.01 -0.00 0.03 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 0.00 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 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.27 -0.07 0.08 0.19 0.03 0.01 0.06 0.01 0.06 44 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.39 0.06 -0.03 -0.32 -0.05 0.05 0.25 0.09 -0.15 46 1 0.22 0.11 -0.20 0.04 0.01 -0.00 -0.27 -0.08 0.11 47 1 0.22 0.14 -0.27 -0.19 -0.08 0.12 0.28 0.10 -0.15 48 1 0.39 0.06 0.01 -0.00 0.03 -0.07 -0.26 -0.09 0.12 118 119 120 A A A Frequencies -- 1685.5658 1707.8675 1718.2054 Red. masses -- 8.7379 5.9806 7.6368 Frc consts -- 14.6267 10.2778 13.2836 IR Inten -- 38.0983 45.4309 125.1839 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 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.01 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 0.00 -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 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.00 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 0.07 0.08 -0.38 0.00 0.00 -0.00 -0.22 -0.03 -0.04 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 -0.03 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.24 -0.01 -0.00 0.00 0.37 0.06 0.00 17 6 0.09 -0.03 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.15 18 6 0.00 -0.00 0.00 0.05 0.02 -0.02 0.00 0.00 -0.00 19 6 -0.06 0.04 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.07 -0.23 0.01 0.00 -0.00 -0.34 -0.06 0.04 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 0.01 0.00 -0.00 0.00 23 6 -0.08 -0.10 0.45 -0.00 -0.00 0.00 0.25 0.04 0.03 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.08 -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 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.07 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 -0.02 0.04 -0.00 0.01 0.00 0.01 -0.02 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -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 -0.00 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.00 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.30 -0.05 -0.09 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 0.20 -0.03 0.32 41 1 -0.25 -0.02 -0.14 -0.01 -0.00 0.00 0.31 0.09 -0.17 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.38 -0.02 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.14 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.09 0.13 -0.31 0.00 0.00 -0.01 48 1 -0.00 0.00 -0.00 0.34 0.02 0.10 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2410.1549 3090.5777 3108.1918 Red. masses -- 12.6835 1.0367 1.0847 Frc consts -- 43.4091 5.8342 6.1741 IR Inten -- 56.1987 17.6076 3.2299 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.51 -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 -0.00 -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 -0.00 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 -0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.04 -0.03 0.05 -0.61 -0.39 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 -0.27 -0.18 0.30 0.07 0.04 -0.07 36 1 -0.00 0.00 0.00 0.55 0.07 0.25 -0.03 -0.01 -0.01 37 1 -0.00 -0.00 -0.00 -0.23 0.58 -0.20 0.00 -0.02 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 -0.01 0.00 -0.00 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 -- 3131.7782 3166.0341 3197.6569 Red. masses -- 1.0626 1.1039 1.1028 Frc consts -- 6.1404 6.5197 6.6436 IR Inten -- 15.9160 22.8715 4.1817 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 -0.00 -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 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.05 -0.03 0.06 33 1 0.84 0.20 0.06 0.00 0.00 0.00 0.02 0.00 0.00 34 1 -0.17 -0.19 0.43 -0.00 -0.00 0.00 0.01 0.01 -0.03 35 1 0.00 0.00 -0.00 -0.06 -0.02 0.04 -0.55 -0.34 0.61 36 1 -0.00 -0.00 -0.00 0.64 0.09 0.29 -0.31 -0.04 -0.15 37 1 -0.00 0.00 -0.00 0.24 -0.63 0.20 0.10 -0.23 0.07 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 -0.01 -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 -- 3206.0637 3221.5244 3232.8522 Red. masses -- 1.1053 1.0889 1.0909 Frc consts -- 6.6938 6.6584 6.7178 IR Inten -- 0.2048 5.8193 1.5128 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 -0.08 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 -0.47 -0.11 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.29 -0.32 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.02 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 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 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.03 -0.00 -0.04 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 -0.01 -0.31 0.81 0.00 0.01 -0.03 46 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.33 0.02 -0.21 47 1 0.00 -0.00 0.00 -0.41 0.03 -0.26 0.04 -0.00 0.02 48 1 -0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.02 -0.32 0.86 130 131 132 A A A Frequencies -- 3240.3320 3246.2819 3251.6627 Red. masses -- 1.0963 1.0899 1.0954 Frc consts -- 6.7817 6.7670 6.8238 IR Inten -- 3.4940 0.3374 1.3258 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 -0.03 -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 -0.07 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 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 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 0.38 0.14 -0.41 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.26 -0.09 0.76 -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 -0.02 -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 -0.01 -0.17 0.45 0.00 -0.00 0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.03 -0.00 0.00 -0.00 0.78 -0.05 0.48 47 1 0.74 -0.05 0.46 -0.00 0.00 -0.00 -0.05 0.00 -0.03 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.14 0.36 133 134 135 A A A Frequencies -- 3259.0768 3264.9839 3289.1251 Red. masses -- 1.0952 1.0945 1.0978 Frc consts -- 6.8537 6.8743 6.9972 IR Inten -- 2.2549 1.2445 1.0785 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 0.05 0.02 -0.05 -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 -0.05 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 0.03 0.03 -0.07 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 0.03 -0.02 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 -0.01 0.01 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 -0.54 -0.20 0.58 0.05 0.02 -0.05 -0.00 -0.00 0.00 40 1 -0.04 -0.02 0.05 -0.64 -0.24 0.72 -0.00 -0.00 0.00 41 1 0.19 -0.07 0.54 -0.00 0.00 -0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.35 -0.35 0.77 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 0.03 -0.28 0.28 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3293.9991 3297.9289 3659.1391 Red. masses -- 1.1011 1.0953 1.0670 Frc consts -- 7.0390 7.0188 8.4171 IR Inten -- 1.9283 3.7222 288.5588 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 0.01 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.05 -0.00 -0.07 -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 0.06 -0.06 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 -0.01 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 -0.15 0.98 -0.11 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 0.15 0.15 -0.33 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.63 0.01 0.77 -0.00 -0.00 -0.00 44 1 0.06 -0.64 0.65 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.02 0.05 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 -- 6364.38607******************** X 0.99959 0.02758 -0.00733 Y -0.02151 0.89703 0.44145 Z 0.01875 -0.44112 0.89725 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01361 0.00303 0.00290 Rotational constants (GHZ): 0.28357 0.06317 0.06038 Zero-point vibrational energy 956238.5 (Joules/Mol) 228.54648 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.68 32.26 36.05 49.71 53.01 (Kelvin) 73.80 81.38 93.26 105.04 139.52 176.70 200.44 212.86 237.44 278.23 301.55 313.30 340.16 351.91 360.78 407.28 417.00 424.64 445.49 469.89 502.38 533.60 569.31 591.99 601.41 624.80 644.84 682.60 706.28 755.61 774.27 783.06 826.06 832.24 853.05 878.01 899.61 919.08 925.64 939.63 960.33 979.44 1009.00 1018.04 1048.71 1063.27 1081.22 1100.46 1131.60 1138.63 1143.82 1150.57 1233.13 1243.98 1246.43 1261.64 1266.77 1288.87 1332.68 1346.91 1356.68 1422.94 1428.03 1433.86 1441.49 1452.45 1476.78 1489.07 1512.15 1525.24 1533.31 1568.04 1582.38 1628.74 1656.76 1663.76 1672.50 1695.77 1714.88 1718.39 1760.47 1767.99 1796.42 1803.83 1807.51 1840.49 1856.90 1911.00 1932.01 1938.15 1938.53 1939.92 1965.76 1986.77 1997.86 2008.24 2051.67 2061.40 2064.74 2101.94 2122.58 2148.63 2171.34 2180.24 2192.47 2201.06 2229.52 2260.51 2298.46 2308.51 2329.22 2382.34 2425.15 2457.24 2472.11 3467.68 4446.65 4471.99 4505.93 4555.22 4600.72 4612.81 4635.06 4651.35 4662.11 4670.68 4678.42 4689.08 4697.58 4732.32 4739.33 4744.98 5264.69 Zero-point correction= 0.364212 (Hartree/Particle) Thermal correction to Energy= 0.390205 Thermal correction to Enthalpy= 0.391150 Thermal correction to Gibbs Free Energy= 0.304260 Sum of electronic and zero-point Energies= -1794.435340 Sum of electronic and thermal Energies= -1794.409347 Sum of electronic and thermal Enthalpies= -1794.408403 Sum of electronic and thermal Free Energies= -1794.495292 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.858 99.706 182.874 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.939 Vibrational 243.080 93.744 101.821 Vibration 1 0.593 1.987 7.717 Vibration 2 0.593 1.985 6.407 Vibration 3 0.593 1.985 6.186 Vibration 4 0.594 1.983 5.549 Vibration 5 0.594 1.982 5.422 Vibration 6 0.596 1.977 4.767 Vibration 7 0.596 1.975 4.574 Vibration 8 0.597 1.971 4.305 Vibration 9 0.599 1.967 4.071 Vibration 10 0.603 1.951 3.514 Vibration 11 0.610 1.930 3.056 Vibration 12 0.615 1.914 2.813 Vibration 13 0.617 1.905 2.699 Vibration 14 0.623 1.885 2.491 Vibration 15 0.635 1.849 2.195 Vibration 16 0.642 1.826 2.047 Vibration 17 0.646 1.814 1.978 Vibration 18 0.655 1.785 1.830 Vibration 19 0.660 1.772 1.769 Vibration 20 0.663 1.761 1.725 Vibration 21 0.682 1.705 1.515 Vibration 22 0.686 1.693 1.475 Vibration 23 0.689 1.683 1.444 Vibration 24 0.699 1.655 1.364 Vibration 25 0.710 1.622 1.277 Vibration 26 0.726 1.577 1.170 Vibration 27 0.743 1.532 1.076 Vibration 28 0.762 1.479 0.979 Vibration 29 0.775 1.445 0.922 Vibration 30 0.781 1.431 0.899 Vibration 31 0.795 1.396 0.845 Vibration 32 0.807 1.365 0.801 Vibration 33 0.831 1.307 0.725 Vibration 34 0.847 1.270 0.681 Vibration 35 0.880 1.194 0.598 Vibration 36 0.893 1.166 0.569 Vibration 37 0.899 1.152 0.556 Vibration 38 0.930 1.087 0.496 Vibration 39 0.935 1.078 0.488 Vibration 40 0.950 1.047 0.462 Vibration 41 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.112263-139 -139.949764 -322.246240 Total V=0 0.376686D+28 27.575980 63.496039 Vib (Bot) 0.118429-155 -155.926542 -359.034132 Vib (Bot) 1 0.178694D+02 1.252110 2.883091 Vib (Bot) 2 0.923844D+01 0.965599 2.223373 Vib (Bot) 3 0.826428D+01 0.917205 2.111942 Vib (Bot) 4 0.599061D+01 0.777471 1.790194 Vib (Bot) 5 0.561724D+01 0.749523 1.725841 Vib (Bot) 6 0.402991D+01 0.605296 1.393744 Vib (Bot) 7 0.365240D+01 0.562578 1.295384 Vib (Bot) 8 0.318386D+01 0.502954 1.158095 Vib (Bot) 9 0.282369D+01 0.450817 1.038046 Vib (Bot) 10 0.211761D+01 0.325847 0.750290 Vib (Bot) 11 0.166284D+01 0.220850 0.508526 Vib (Bot) 12 0.145980D+01 0.164293 0.378299 Vib (Bot) 13 0.137140D+01 0.137163 0.315829 Vib (Bot) 14 0.122310D+01 0.087463 0.201391 Vib (Bot) 15 0.103366D+01 0.014379 0.033110 Vib (Bot) 16 0.947806D+00 -0.023281 -0.053605 Vib (Bot) 17 0.909236D+00 -0.041323 -0.095150 Vib (Bot) 18 0.830705D+00 -0.080553 -0.185480 Vib (Bot) 19 0.799971D+00 -0.096926 -0.223180 Vib (Bot) 20 0.778059D+00 -0.108987 -0.250952 Vib (Bot) 21 0.678089D+00 -0.168713 -0.388477 Vib (Bot) 22 0.659871D+00 -0.180541 -0.415710 Vib (Bot) 23 0.646109D+00 -0.189694 -0.436787 Vib (Bot) 24 0.610833D+00 -0.214077 -0.492931 Vib (Bot) 25 0.573308D+00 -0.241612 -0.556332 Vib (Bot) 26 0.528674D+00 -0.276812 -0.637383 Vib (Bot) 27 0.490603D+00 -0.309270 -0.712120 Vib (Bot) 28 0.451862D+00 -0.344994 -0.794378 Vib (Bot) 29 0.429528D+00 -0.367008 -0.845067 Vib (Bot) 30 0.420709D+00 -0.376018 -0.865813 Vib (Bot) 31 0.399897D+00 -0.398052 -0.916548 Vib (Bot) 32 0.383188D+00 -0.416588 -0.959230 Vib (Bot) 33 0.354196D+00 -0.450756 -1.037904 Vib (Bot) 34 0.337507D+00 -0.471717 -1.086169 Vib (Bot) 35 0.305888D+00 -0.514437 -1.184535 Vib (Bot) 36 0.294926D+00 -0.530287 -1.221032 Vib (Bot) 37 0.289933D+00 -0.537702 -1.238105 Vib (Bot) 38 0.266963D+00 -0.573549 -1.320646 Vib (Bot) 39 0.263853D+00 -0.578639 -1.332365 Vib (Bot) 40 0.253686D+00 -0.595704 -1.371659 Vib (Bot) 41 0.242106D+00 -0.615994 -1.418378 Vib (V=0) 0.397375D+12 11.599201 26.708147 Vib (V=0) 1 0.183764D+02 1.264261 2.911068 Vib (V=0) 2 0.975196D+01 0.989092 2.277469 Vib (V=0) 3 0.877939D+01 0.943464 2.172407 Vib (V=0) 4 0.651144D+01 0.813677 1.873561 Vib (V=0) 5 0.613945D+01 0.788130 1.814736 Vib (V=0) 6 0.456081D+01 0.659042 1.517501 Vib (V=0) 7 0.418646D+01 0.621847 1.431856 Vib (V=0) 8 0.372288D+01 0.570879 1.314498 Vib (V=0) 9 0.336762D+01 0.527323 1.214206 Vib (V=0) 10 0.267584D+01 0.427461 0.984264 Vib (V=0) 11 0.223638D+01 0.349546 0.804860 Vib (V=0) 12 0.204305D+01 0.310280 0.714446 Vib (V=0) 13 0.195970D+01 0.292190 0.672792 Vib (V=0) 14 0.182136D+01 0.260395 0.599581 Vib (V=0) 15 0.164824D+01 0.217021 0.499710 Vib (V=0) 16 0.157160D+01 0.196343 0.452097 Vib (V=0) 17 0.153765D+01 0.186857 0.430253 Vib (V=0) 18 0.146957D+01 0.167191 0.384972 Vib (V=0) 19 0.144337D+01 0.159379 0.366983 Vib (V=0) 20 0.142487D+01 0.153774 0.354078 Vib (V=0) 21 0.134250D+01 0.127914 0.294533 Vib (V=0) 22 0.132791D+01 0.123168 0.283604 Vib (V=0) 23 0.131698D+01 0.119579 0.275342 Vib (V=0) 24 0.128938D+01 0.110380 0.254160 Vib (V=0) 25 0.126071D+01 0.100616 0.231676 Vib (V=0) 26 0.122767D+01 0.089080 0.205114 Vib (V=0) 27 0.120049D+01 0.079360 0.182733 Vib (V=0) 28 0.117393D+01 0.069642 0.160356 Vib (V=0) 29 0.115916D+01 0.064144 0.147697 Vib (V=0) 30 0.115345D+01 0.061999 0.142757 Vib (V=0) 31 0.114025D+01 0.056999 0.131246 Vib (V=0) 32 0.112995D+01 0.053058 0.122171 Vib (V=0) 33 0.111274D+01 0.046395 0.106829 Vib (V=0) 34 0.110325D+01 0.042674 0.098261 Vib (V=0) 35 0.108615D+01 0.035888 0.082636 Vib (V=0) 36 0.108050D+01 0.033625 0.077425 Vib (V=0) 37 0.107798D+01 0.032611 0.075089 Vib (V=0) 38 0.106681D+01 0.028085 0.064669 Vib (V=0) 39 0.106535D+01 0.027491 0.063301 Vib (V=0) 40 0.106067D+01 0.025582 0.058905 Vib (V=0) 41 0.105553D+01 0.023471 0.054045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263898D+08 7.421435 17.088486 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000383 0.000000007 2 9 0.000000080 0.000000423 0.000000179 3 9 -0.000000624 0.000000095 -0.000000413 4 8 0.000000166 0.000000214 -0.000000153 5 7 0.000000478 0.000000137 -0.000000823 6 7 -0.000000029 0.000000152 0.000000544 7 7 -0.000000057 0.000000239 -0.000000246 8 7 0.000000569 0.000000114 -0.000000754 9 7 0.000001330 -0.000000303 -0.000000311 10 6 0.000000250 0.000000540 0.000000109 11 6 0.000000451 -0.000000287 -0.000000320 12 6 0.000000183 -0.000000237 0.000000045 13 6 -0.000000415 0.000000267 -0.000001034 14 6 0.000000069 0.000000130 0.000000688 15 6 -0.000000017 0.000000117 0.000000138 16 6 -0.000000665 -0.000000088 0.000000041 17 6 0.000000627 -0.000000062 0.000000587 18 6 -0.000000799 -0.000000414 -0.000000334 19 6 0.000000242 0.000000441 -0.000000092 20 6 -0.000001044 -0.000000232 -0.000000333 21 6 -0.000000498 0.000000604 -0.000000238 22 6 -0.000000125 0.000000129 0.000001112 23 6 0.000000997 0.000000300 -0.000000353 24 6 0.000000515 0.000000234 -0.000000344 25 6 0.000000057 -0.000000041 -0.000000575 26 6 -0.000000237 -0.000000023 0.000000271 27 6 0.000000212 -0.000000278 0.000000484 28 6 0.000000282 -0.000000218 0.000000165 29 6 -0.000000624 -0.000000827 0.000000575 30 6 0.000000898 -0.000000342 0.000000160 31 6 -0.000001602 -0.000000851 0.000001011 32 1 -0.000000376 0.000000134 0.000000385 33 1 -0.000000232 0.000000060 -0.000000174 34 1 0.000000025 0.000000464 -0.000000272 35 1 0.000000029 -0.000000258 0.000000233 36 1 -0.000000256 -0.000000173 0.000000209 37 1 -0.000000232 0.000000103 0.000000347 38 1 0.000000153 -0.000000450 -0.000000154 39 1 0.000000197 -0.000000196 -0.000000162 40 1 -0.000000069 0.000000421 -0.000000104 41 1 0.000000315 -0.000000155 0.000000196 42 1 0.000000028 0.000000460 -0.000000362 43 1 -0.000000329 0.000000270 0.000000092 44 1 0.000000295 -0.000000028 -0.000000643 45 1 -0.000000122 -0.000000039 0.000000508 46 1 -0.000000008 -0.000000308 0.000000001 47 1 -0.000000301 -0.000000201 0.000000261 48 1 0.000000206 -0.000000415 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000429 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 0.00016 0.00033 0.00049 Eigenvalues --- 0.00078 0.00091 0.00117 0.00156 0.00206 Eigenvalues --- 0.00240 0.00273 0.00579 0.00759 0.00861 Eigenvalues --- 0.00939 0.01033 0.01228 0.01434 0.01493 Eigenvalues --- 0.01520 0.01663 0.01717 0.02011 0.02304 Eigenvalues --- 0.02440 0.02697 0.02795 0.02904 0.03305 Eigenvalues --- 0.03346 0.03477 0.03637 0.03900 0.04108 Eigenvalues --- 0.04670 0.04778 0.05022 0.05388 0.05711 Eigenvalues --- 0.05901 0.06072 0.06195 0.06394 0.06517 Eigenvalues --- 0.06536 0.07001 0.07420 0.07877 0.08220 Eigenvalues --- 0.08360 0.08573 0.08895 0.09155 0.09510 Eigenvalues --- 0.09621 0.09884 0.10999 0.11074 0.11198 Eigenvalues --- 0.11731 0.11925 0.12323 0.12719 0.13847 Eigenvalues --- 0.13921 0.15794 0.16150 0.16606 0.17594 Eigenvalues --- 0.18439 0.19546 0.20034 0.20110 0.20926 Eigenvalues --- 0.21123 0.21876 0.22193 0.22505 0.22955 Eigenvalues --- 0.25622 0.26722 0.26836 0.27060 0.27593 Eigenvalues --- 0.28660 0.29772 0.31426 0.31770 0.33331 Eigenvalues --- 0.36043 0.37661 0.39132 0.44883 0.45158 Eigenvalues --- 0.46425 0.48365 0.54241 0.59122 0.60891 Eigenvalues --- 0.62851 0.66252 0.67966 0.69773 0.70205 Eigenvalues --- 0.71374 0.73028 0.75485 0.77595 0.78544 Eigenvalues --- 0.81264 0.81763 0.82368 0.83779 0.87662 Eigenvalues --- 0.89558 0.91726 0.93521 0.94522 0.98281 Eigenvalues --- 0.99577 1.00627 1.01144 1.04802 1.08471 Eigenvalues --- 1.13130 1.14574 1.17228 1.17621 1.23088 Eigenvalues --- 1.27877 1.28315 1.32470 1.33268 1.33409 Eigenvalues --- 1.34232 1.39805 2.80551 Angle between quadratic step and forces= 87.38 degrees. Linear search not attempted -- first point. B after Tr= 0.000002 0.000010 0.000003 Rot= 1.000000 -0.000005 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 1.35673 0.00000 0.00000 -0.00001 -0.00001 1.35673 Y1 -3.19367 0.00000 0.00000 -0.00058 -0.00061 -3.19428 Z1 4.90720 0.00000 0.00000 -0.00007 -0.00010 4.90710 X2 -6.67957 0.00000 0.00000 0.00005 0.00005 -6.67952 Y2 -1.77053 0.00000 0.00000 0.00016 0.00013 -1.77041 Z2 3.33820 0.00000 0.00000 0.00007 0.00005 3.33825 X3 -13.19652 -0.00000 0.00000 -0.00011 -0.00010 -13.19662 Y3 -1.79402 0.00000 0.00000 0.00040 0.00042 -1.79360 Z3 -2.63473 -0.00000 0.00000 0.00023 0.00021 -2.63452 X4 -1.52325 0.00000 0.00000 0.00004 0.00004 -1.52321 Y4 0.44126 0.00000 0.00000 -0.00034 -0.00031 0.44095 Z4 -2.40395 -0.00000 0.00000 -0.00013 -0.00013 -2.40407 X5 -3.94537 0.00000 0.00000 0.00035 0.00035 -3.94503 Y5 3.77502 0.00000 0.00000 -0.00006 -0.00007 3.77495 Z5 1.36867 -0.00000 0.00000 -0.00018 -0.00014 1.36853 X6 2.90711 -0.00000 0.00000 -0.00010 -0.00009 2.90702 Y6 -2.04121 0.00000 0.00000 -0.00018 -0.00017 -2.04138 Z6 0.47387 0.00000 0.00000 0.00000 -0.00001 0.47386 X7 -3.45368 -0.00000 0.00000 0.00039 0.00038 -3.45330 Y7 5.12442 0.00000 0.00000 -0.00017 -0.00015 5.12426 Z7 -0.74573 -0.00000 0.00000 -0.00024 -0.00019 -0.74592 X8 -6.80353 0.00000 0.00000 0.00057 0.00056 -6.80297 Y8 6.75861 0.00000 0.00000 0.00015 0.00014 6.75875 Z8 1.31043 -0.00000 0.00000 -0.00020 -0.00013 1.31030 X9 16.23639 0.00000 0.00000 -0.00037 -0.00037 16.23603 Y9 1.87875 -0.00000 0.00000 0.00090 0.00097 1.87972 Z9 -3.16158 -0.00000 0.00000 0.00019 0.00022 -3.16136 X10 -2.85240 0.00000 0.00000 0.00004 0.00005 -2.85236 Y10 -0.44063 0.00000 0.00000 -0.00019 -0.00018 -0.44081 Z10 -0.27956 0.00000 0.00000 -0.00007 -0.00007 -0.27963 X11 -1.67595 0.00000 0.00000 -0.00009 -0.00008 -1.67603 Y11 -3.02622 -0.00000 0.00000 -0.00023 -0.00023 -3.02645 Z11 0.48385 -0.00000 0.00000 0.00000 -0.00003 0.48383 X12 -2.53976 0.00000 0.00000 0.00021 0.00021 -2.53955 Y12 1.48691 -0.00000 0.00000 -0.00014 -0.00015 1.48677 Z12 1.89166 0.00000 0.00000 -0.00014 -0.00012 1.89154 X13 -5.65439 -0.00000 0.00000 0.00000 0.00001 -5.65438 Y13 -0.80813 0.00000 0.00000 -0.00004 -0.00003 -0.80816 Z13 -0.90736 -0.00000 0.00000 0.00001 0.00000 -0.90736 X14 -1.50551 0.00000 0.00000 -0.00020 -0.00019 -1.50570 Y14 -4.80584 0.00000 0.00000 -0.00031 -0.00029 -4.80613 Z14 -1.78813 0.00000 0.00000 0.00006 0.00002 -1.78812 X15 0.88735 -0.00000 0.00000 -0.00007 -0.00006 0.88728 Y15 -2.70648 0.00000 0.00000 -0.00032 -0.00032 -2.70681 Z15 1.67182 0.00000 0.00000 -0.00002 -0.00005 1.67177 X16 -7.43807 -0.00000 0.00000 0.00001 0.00001 -7.43806 Y16 -1.45723 -0.00000 0.00000 0.00013 0.00012 -1.45711 Z16 0.90903 0.00000 0.00000 0.00008 0.00006 0.90909 X17 -6.54073 0.00000 0.00000 -0.00003 -0.00003 -6.54076 Y17 -0.51024 -0.00000 0.00000 -0.00007 -0.00004 -0.51028 Z17 -3.36804 0.00000 0.00000 0.00002 0.00002 -3.36802 X18 4.97491 -0.00000 0.00000 -0.00008 -0.00008 4.97483 Y18 -1.86285 -0.00000 0.00000 -0.00026 -0.00026 -1.86312 Z18 2.05065 -0.00000 0.00000 -0.00001 -0.00002 2.05062 X19 -9.97438 0.00000 0.00000 -0.00003 -0.00002 -9.97441 Y19 -1.79921 0.00000 0.00000 0.00029 0.00028 -1.79892 Z19 0.39790 -0.00000 0.00000 0.00015 0.00013 0.39804 X20 -9.07214 -0.00000 0.00000 -0.00007 -0.00007 -9.07220 Y20 -0.83627 -0.00000 0.00000 0.00007 0.00011 -0.83616 Z20 -3.98158 -0.00000 0.00000 0.00010 0.00009 -3.98149 X21 -5.96112 -0.00000 0.00000 0.00046 0.00045 -5.96067 Y21 4.76674 0.00000 0.00000 0.00013 0.00011 4.76684 Z21 2.54690 -0.00000 0.00000 -0.00015 -0.00010 2.54680 X22 4.48806 -0.00000 0.00000 -0.00003 -0.00003 4.48803 Y22 -2.41316 0.00000 0.00000 -0.00048 -0.00051 -2.41367 Z22 4.52353 0.00000 0.00000 -0.00005 -0.00007 4.52346 X23 -10.74899 0.00000 0.00000 -0.00007 -0.00006 -10.74905 Y23 -1.47438 0.00000 0.00000 0.00026 0.00027 -1.47411 Z23 -2.08007 -0.00000 0.00000 0.00016 0.00014 -2.07993 X24 7.41757 0.00000 0.00000 -0.00013 -0.00012 7.41745 Y24 -1.08831 0.00000 0.00000 -0.00006 -0.00005 -1.08836 Z24 0.96263 -0.00000 0.00000 0.00002 0.00002 0.96265 X25 -5.21557 0.00000 0.00000 0.00052 0.00051 -5.21506 Y25 6.89101 -0.00000 0.00000 -0.00003 -0.00003 6.89098 Z25 -0.69024 -0.00000 0.00000 -0.00025 -0.00018 -0.69042 X26 9.66547 -0.00000 0.00000 -0.00014 -0.00014 9.66533 Y26 -1.23703 -0.00000 0.00000 0.00021 0.00021 -1.23681 Z26 2.34281 0.00000 0.00000 0.00008 0.00007 2.34288 X27 7.49498 0.00000 0.00000 -0.00016 -0.00016 7.49482 Y27 -0.17241 -0.00000 0.00000 -0.00011 -0.00008 -0.17248 Z27 -1.51447 0.00000 0.00000 0.00000 0.00001 -1.51446 X28 11.93427 0.00000 0.00000 -0.00020 -0.00020 11.93408 Y28 -0.47411 -0.00000 0.00000 0.00044 0.00045 -0.47366 Z28 1.29104 0.00000 0.00000 0.00012 0.00012 1.29116 X29 9.75719 -0.00000 0.00000 -0.00022 -0.00022 9.75697 Y29 0.59265 -0.00000 0.00000 0.00011 0.00016 0.59281 Z29 -2.58217 0.00000 0.00000 0.00004 0.00005 -2.58212 X30 11.99132 0.00000 0.00000 -0.00024 -0.00024 11.99109 Y30 0.44937 -0.00000 0.00000 0.00039 0.00043 0.44981 Z30 -1.18283 0.00000 0.00000 0.00010 0.00011 -1.18272 X31 14.34060 -0.00000 0.00000 -0.00031 -0.00031 14.34029 Y31 1.24048 -0.00000 0.00000 0.00067 0.00072 1.24120 Z31 -2.27997 0.00000 0.00000 0.00015 0.00017 -2.27980 X32 -2.93529 -0.00000 0.00000 -0.00012 -0.00012 -2.93541 Y32 -3.83939 0.00000 0.00000 -0.00011 -0.00013 -3.83951 Z32 1.90728 0.00000 0.00000 0.00004 0.00000 1.90729 X33 -0.54006 -0.00000 0.00000 0.00025 0.00024 -0.53981 Y33 1.95853 0.00000 0.00000 -0.00026 -0.00027 1.95826 Z33 2.05683 -0.00000 0.00000 -0.00020 -0.00018 2.05665 X34 -3.21493 0.00000 0.00000 0.00020 0.00020 -3.21473 Y34 0.72753 0.00000 0.00000 -0.00003 -0.00007 0.72746 Z34 3.67918 -0.00000 0.00000 -0.00010 -0.00009 3.67909 X35 -0.22315 0.00000 0.00000 -0.00015 -0.00014 -0.22330 Y35 -4.01523 -0.00000 0.00000 -0.00045 -0.00040 -4.01563 Z35 -3.19130 0.00000 0.00000 0.00003 -0.00000 -3.19130 X36 -3.36258 -0.00000 0.00000 -0.00022 -0.00021 -3.36279 Y36 -5.06630 -0.00000 0.00000 -0.00023 -0.00020 -5.06650 Z36 -2.64834 0.00000 0.00000 0.00007 0.00003 -2.64832 X37 -0.79092 -0.00000 0.00000 -0.00032 -0.00031 -0.79123 Y37 -6.64932 0.00000 0.00000 -0.00034 -0.00032 -6.64964 Z37 -1.19688 0.00000 0.00000 0.00013 0.00006 -1.19682 X38 -1.85034 0.00000 0.00000 0.00016 0.00016 -1.85018 Y38 2.24857 -0.00000 0.00000 -0.00033 -0.00029 2.24828 Z38 -2.55472 -0.00000 0.00000 -0.00018 -0.00016 -2.55487 X39 -5.18084 0.00000 0.00000 -0.00004 -0.00003 -5.18088 Y39 -0.02224 -0.00000 0.00000 -0.00022 -0.00017 -0.02241 Z39 -4.81649 -0.00000 0.00000 -0.00003 -0.00003 -4.81652 X40 -11.29356 -0.00000 0.00000 -0.00003 -0.00003 -11.29359 Y40 -2.29658 0.00000 0.00000 0.00044 0.00042 -2.29616 Z40 1.87874 -0.00000 0.00000 0.00020 0.00018 1.87892 X41 -9.75657 0.00000 0.00000 -0.00010 -0.00009 -9.75667 Y41 -0.60336 -0.00000 0.00000 0.00004 0.00010 -0.60326 Z41 -5.89603 0.00000 0.00000 0.00010 0.00010 -5.89593 X42 -6.72624 0.00000 0.00000 0.00045 0.00045 -6.72579 Y42 3.98027 0.00000 0.00000 0.00025 0.00021 3.98048 Z42 4.26935 -0.00000 0.00000 -0.00010 -0.00006 4.26929 X43 5.77131 -0.00000 0.00000 -0.00002 -0.00002 5.77130 Y43 -2.38528 0.00000 0.00000 -0.00059 -0.00064 -2.38592 Z43 6.10841 0.00000 0.00000 -0.00006 -0.00008 6.10833 X44 -5.34794 0.00000 0.00000 0.00059 0.00058 -5.34737 Y44 8.32212 -0.00000 0.00000 -0.00008 -0.00005 8.32207 Z44 -2.14027 -0.00000 0.00000 -0.00030 -0.00021 -2.14048 X45 9.65544 -0.00000 0.00000 -0.00011 -0.00011 9.65533 Y45 -1.97739 -0.00000 0.00000 0.00028 0.00026 -1.97714 Z45 4.25348 0.00000 0.00000 0.00011 0.00009 4.25357 X46 5.74930 -0.00000 0.00000 -0.00015 -0.00015 5.74915 Y46 -0.07122 -0.00000 0.00000 -0.00032 -0.00027 -0.07150 Z46 -2.57884 0.00000 0.00000 -0.00004 -0.00003 -2.57887 X47 13.67169 -0.00000 0.00000 -0.00022 -0.00022 13.67147 Y47 -0.59713 -0.00000 0.00000 0.00066 0.00067 -0.59647 Z47 2.36907 0.00000 0.00000 0.00017 0.00017 2.36924 X48 9.80690 0.00000 0.00000 -0.00025 -0.00025 9.80665 Y48 1.30633 -0.00000 0.00000 0.00007 0.00014 1.30646 Z48 -4.50174 -0.00000 0.00000 0.00003 0.00004 -4.50169 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.895022D-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 0.232689D+01 0.591435D+01 0.197282D+02 x -0.162079D+01 -0.411963D+01 -0.137416D+02 y -0.953699D+00 -0.242406D+01 -0.808580D+01 z 0.137036D+01 0.348312D+01 0.116184D+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 0.270447D+03 0.400760D+02 0.445906D+02 aniso 0.200044D+03 0.296434D+02 0.329828D+02 xx 0.383608D+03 0.568448D+02 0.632484D+02 yx 0.246322D+02 0.365011D+01 0.406130D+01 yy 0.176631D+03 0.261741D+02 0.291226D+02 zx -0.179159D+02 -0.265487D+01 -0.295394D+01 zy -0.376952D+02 -0.558585D+01 -0.621510D+01 zz 0.251100D+03 0.372092D+02 0.414009D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.93437589 -1.08852158 3.25390628 9 -1.99661746 0.98499448 7.34427064 9 -10.67983074 -0.31316156 8.37565414 8 -2.81187326 -0.31698527 -0.53558619 7 -2.46557610 4.64575485 2.00695883 7 2.71624538 -2.15351488 -0.90925491 7 -3.83925689 4.89753986 -0.13382321 7 -5.02763059 7.80358377 2.74064586 7 8.73884427 -2.53293323 -13.94139972 6 -2.09697869 0.00387343 2.00279375 6 -0.28343852 -2.20684502 2.69266514 6 -0.71376704 2.56135973 2.27368968 6 -4.41463917 -0.07863765 3.73540509 6 -1.42784142 -4.76013425 1.96530741 6 2.26717870 -1.89456774 1.47577918 6 -4.27184001 0.40582850 6.31359095 6 -6.79784153 -0.66152907 2.78153718 6 5.21889541 -1.71928613 -1.49407613 6 -6.32826767 0.34622782 7.91940529 6 -8.92505729 -0.74972596 4.31708448 6 -3.22330033 6.37771486 3.69845079 6 6.70206681 -1.11040270 0.52693387 6 -8.65074229 -0.23973417 6.86647275 6 6.01866895 -1.91144402 -4.15372145 6 -5.34190856 6.81666777 0.40204422 6 8.56825254 -1.88265074 -4.84572218 6 4.18245793 -2.12154801 -6.04186387 6 9.27458991 -2.03911612 -7.35815563 6 4.87273299 -2.28144630 -8.55997013 6 7.42511991 -2.23745533 -9.23332316 6 8.15069419 -2.40176302 -11.84008715 1 -0.02064523 -2.12436067 4.74143641 1 0.70563483 2.69151598 0.78476903 1 0.19876031 2.73619951 4.10793787 1 -1.65647655 -4.85861676 -0.07831632 1 -3.27022982 -5.01196056 2.85899806 1 -0.18838773 -6.29478462 2.57133437 1 -3.46882826 1.29622552 -1.13728949 1 -6.94979490 -1.06311919 0.78126385 1 -6.12379691 0.74539614 9.91423166 1 -10.77585623 -1.20312569 3.57089435 1 -2.41371585 6.51783099 5.56812913 1 8.69241406 -0.66645345 0.55503605 1 -6.70100900 7.52595527 -0.94626757 1 10.02518091 -1.75983056 -3.41003945 1 2.21025923 -2.15365310 -5.49422045 1 11.25448596 -2.01945692 -7.88304842 1 3.44196451 -2.43890937 -10.01758737 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232689D+01 0.591435D+01 0.197282D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.232689D+01 0.591435D+01 0.197282D+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 0.270447D+03 0.400760D+02 0.445906D+02 aniso 0.200044D+03 0.296434D+02 0.329828D+02 xx 0.298585D+03 0.442458D+02 0.492301D+02 yx -0.120392D+02 -0.178402D+01 -0.198499D+01 yy 0.162913D+03 0.241412D+02 0.268607D+02 zx -0.574156D+02 -0.850812D+01 -0.946656D+01 zy 0.238391D+02 0.353259D+01 0.393053D+01 zz 0.349841D+03 0.518412D+02 0.576811D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\28-Jul-2023\0\\# cam-b3lyp/6-31g(d,p) nosymm p freq int=u ltrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1217000) IOp(3/176=1378000)\\gaussian input\\0,1\S,0.717953,-1.690015,2.596779 \F,-3.534675,-0.936925,1.766501\F,-6.983297,-0.949356,-1.39424\O,-0.80 6069,0.233506,-1.272114\N,-2.087802,1.997653,0.724269\N,1.538375,-1.08 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Elapsed time: 0 days 1 hours 11 minutes 21.6 seconds. File lengths (MBytes): RWF= 1624 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 28 00:27:59 2023.