Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10202.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= 10204. 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. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm p freq int=ultrafine EmpiricalDispersion=G D3 IOp(3/174=1000000) IOp(3/175=928000) IOp(3/176=1287000) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-13,75=-5,124=31,140=1,174=1000000,175=928000,176=1287000/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.72057 -1.70861 2.59291 F -3.54678 -0.97277 1.77074 F -6.98672 -0.93879 -1.39676 O -0.80995 0.2264 -1.2647 N -2.07109 1.99275 0.72167 N 1.5375 -1.08108 0.24754 N -1.7824 2.70148 -0.38906 N -3.57149 3.58509 0.664 N 8.57929 1.02493 -1.6759 C -1.50964 -0.23949 -0.14373 C -0.88777 -1.60947 0.25917 C -1.34536 0.77764 1.00802 C -2.99254 -0.43426 -0.46965 C -0.80351 -2.54706 -0.94449 C 0.46744 -1.44054 0.8826 C -3.93983 -0.78879 0.48893 C -3.46207 -0.26108 -1.77213 C 2.6285 -0.98966 1.0795 C -5.2839 -0.9639 0.21046 C -4.80212 -0.42742 -2.10325 C -3.14552 2.52564 1.32658 C 2.37143 -1.29225 2.39354 C -5.69416 -0.77567 -1.10115 C 3.91639 -0.57381 0.50945 C -2.71058 3.64523 -0.37674 C 5.10743 -0.63354 1.24506 C 3.95764 -0.09895 -0.8085 C 6.30655 -0.22277 0.68795 C 5.15293 0.31309 -1.37463 C 6.33711 0.25582 -0.62885 C 7.57363 0.67997 -1.20725 H -1.55349 -2.04082 1.01469 H -0.2832 1.01535 1.10719 H -1.71743 0.37925 1.95176 H -0.12484 -2.12826 -1.68876 H -1.78985 -2.67928 -1.39692 H -0.42745 -3.52548 -0.63494 H -0.9739 1.18605 -1.32737 H -2.73786 0.00524 -2.53383 H -5.98475 -1.23577 0.99018 H -5.16004 -0.29098 -3.11725 H -3.56939 2.11358 2.23207 H 3.04866 -1.28366 3.23551 H -2.75751 4.4032 -1.14625 H 5.1038 -1.01635 2.26084 H 3.03278 -0.05919 -1.37405 H 7.22593 -0.27353 1.26173 H 5.17893 0.68248 -2.39451 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 0.720572 -1.708611 2.592909 2 9 0 -3.546776 -0.972765 1.770736 3 9 0 -6.986721 -0.938785 -1.396764 4 8 0 -0.809946 0.226398 -1.264695 5 7 0 -2.071090 1.992745 0.721667 6 7 0 1.537499 -1.081076 0.247535 7 7 0 -1.782402 2.701483 -0.389061 8 7 0 -3.571488 3.585092 0.664002 9 7 0 8.579289 1.024930 -1.675898 10 6 0 -1.509640 -0.239486 -0.143734 11 6 0 -0.887769 -1.609470 0.259171 12 6 0 -1.345359 0.777644 1.008025 13 6 0 -2.992543 -0.434264 -0.469651 14 6 0 -0.803509 -2.547060 -0.944492 15 6 0 0.467438 -1.440542 0.882598 16 6 0 -3.939833 -0.788789 0.488932 17 6 0 -3.462070 -0.261076 -1.772125 18 6 0 2.628499 -0.989662 1.079505 19 6 0 -5.283896 -0.963898 0.210461 20 6 0 -4.802124 -0.427419 -2.103245 21 6 0 -3.145522 2.525643 1.326577 22 6 0 2.371431 -1.292251 2.393542 23 6 0 -5.694158 -0.775666 -1.101152 24 6 0 3.916393 -0.573812 0.509451 25 6 0 -2.710577 3.645231 -0.376738 26 6 0 5.107435 -0.633543 1.245059 27 6 0 3.957636 -0.098948 -0.808499 28 6 0 6.306549 -0.222772 0.687954 29 6 0 5.152929 0.313094 -1.374633 30 6 0 6.337115 0.255820 -0.628853 31 6 0 7.573632 0.679965 -1.207248 32 1 0 -1.553492 -2.040824 1.014695 33 1 0 -0.283202 1.015349 1.107191 34 1 0 -1.717434 0.379248 1.951756 35 1 0 -0.124840 -2.128264 -1.688757 36 1 0 -1.789850 -2.679282 -1.396917 37 1 0 -0.427449 -3.525483 -0.634938 38 1 0 -0.973897 1.186047 -1.327374 39 1 0 -2.737856 0.005236 -2.533830 40 1 0 -5.984754 -1.235771 0.990184 41 1 0 -5.160043 -0.290976 -3.117252 42 1 0 -3.569387 2.113577 2.232069 43 1 0 3.048658 -1.283655 3.235511 44 1 0 -2.757505 4.403200 -1.146252 45 1 0 5.103804 -1.016350 2.260839 46 1 0 3.032777 -0.059187 -1.374048 47 1 0 7.225932 -0.273532 1.261729 48 1 0 5.178933 0.682475 -2.394513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.407686 0.000000 3 F 8.712777 4.676263 0.000000 4 O 4.579067 4.259351 6.287101 0.000000 5 N 4.999496 3.474542 6.102872 2.942125 0.000000 6 N 2.561630 5.308646 8.682528 3.083314 4.763937 7 N 5.882682 4.612791 6.430548 2.799723 1.348839 8 N 7.082779 4.690366 6.031255 4.756765 2.188627 9 N 9.351705 12.763680 15.691869 9.432098 10.959724 10 C 3.823792 2.890124 5.661936 1.401133 2.459065 11 C 2.836005 3.124186 6.355246 2.387181 3.819699 12 C 3.600193 2.914086 6.368210 2.399124 1.444007 13 C 4.979002 2.369914 4.131288 2.415015 2.856342 14 C 3.941957 4.168499 6.404936 2.791888 4.999268 15 C 1.749600 4.137816 7.811001 3.003542 4.272878 16 C 5.195399 1.353278 3.586346 3.728539 3.359062 17 C 6.216379 3.614629 3.608788 2.743880 3.637792 18 C 2.539186 6.213864 9.929096 4.335548 5.577539 19 C 6.502637 2.334978 2.341669 4.858922 4.396043 20 C 7.361758 4.108653 2.352249 4.131359 4.614745 21 C 5.871898 3.549245 5.845824 4.178054 1.343243 22 C 1.714187 5.959457 10.102790 5.080369 5.772552 23 C 7.460914 3.591356 1.335932 4.988628 4.910539 24 C 3.980181 7.579505 11.074509 5.111380 6.517837 25 C 7.018206 5.161081 6.351304 4.011145 2.084742 26 C 4.713495 8.676795 12.383094 6.484887 7.661759 27 C 4.963786 7.983246 10.992285 4.800396 6.562174 28 C 6.086026 9.940972 13.474782 7.393179 8.665708 29 C 6.282871 9.339788 12.204048 5.964518 7.707279 30 C 6.766409 10.244938 13.399305 7.175350 8.691302 31 C 8.192125 11.630279 14.651285 8.396035 9.922941 32 H 2.787919 2.384435 6.045627 3.299814 4.077187 33 H 3.261116 3.878634 7.417924 2.554554 2.073759 34 H 3.273241 2.281929 6.380845 3.345513 2.059506 35 H 4.384460 5.001291 6.970332 2.488701 5.155652 36 H 4.812809 4.004125 5.480584 3.069311 5.137639 37 H 3.877882 4.694021 7.091927 3.823547 5.915469 38 H 5.159350 4.569295 6.377600 0.975569 2.460318 39 H 6.417277 4.487775 4.498550 2.318718 3.872083 40 H 6.910405 2.573358 2.605697 5.831042 5.080569 41 H 8.318489 5.192292 2.591619 4.756363 5.430867 42 H 5.757002 3.120712 5.844956 4.837698 2.130917 43 H 2.452246 6.763281 11.058288 6.117266 6.577692 44 H 7.964457 6.167071 6.818052 4.610064 3.125793 45 H 4.449968 8.664562 12.631899 6.996160 7.931129 46 H 4.878897 7.349477 10.058059 3.854872 5.886587 47 H 6.793467 10.807370 14.474448 8.438488 9.584482 48 H 7.104129 9.809542 12.313697 6.111560 7.999389 6 7 8 9 10 6 N 0.000000 7 N 5.072943 0.000000 8 N 6.931689 2.256221 0.000000 9 N 7.597477 10.575038 12.636097 0.000000 10 C 3.185345 2.963762 4.419395 10.282644 0.000000 11 C 2.482189 4.450268 5.860863 10.015475 1.557534 12 C 3.513411 2.417439 3.599412 10.284125 1.545345 13 C 4.631847 3.362119 4.216108 11.725680 1.530739 14 C 3.008381 5.367862 6.917532 10.066328 2.542584 15 C 1.295203 4.882138 6.451179 8.855878 2.530757 16 C 5.490434 4.196115 4.392854 12.833724 2.570572 17 C 5.454092 3.675718 4.554086 12.110219 2.542461 18 C 1.375068 5.936100 7.716272 6.860228 4.379871 19 C 6.822502 5.104401 4.881736 14.131585 3.859435 20 C 6.792956 4.674096 5.027163 13.466780 3.836073 21 C 6.008614 2.198279 1.320184 12.195827 3.533251 22 C 2.312009 6.398994 7.880233 7.776064 4.754871 23 C 7.362683 5.281995 5.161173 14.398047 4.326006 24 C 2.446437 6.634090 8.566722 5.392061 5.475423 25 C 6.385440 1.323753 1.352007 11.662541 4.072784 26 C 3.733602 7.827043 9.667379 4.830765 6.772718 27 C 2.817241 6.400498 8.510471 4.834786 5.509335 28 C 4.865644 8.668469 10.586596 3.508547 7.860330 29 C 4.200771 7.400984 9.538210 3.512466 6.797815 30 C 5.058820 8.483238 10.532613 2.591366 7.877324 31 C 6.453879 9.606838 11.668549 1.161886 9.191424 32 H 3.326241 4.951001 5.987172 10.922975 2.142125 33 H 2.906709 2.707290 4.196763 9.289210 2.154895 34 H 3.953670 3.297942 3.920875 10.936146 2.194787 35 H 2.758478 5.269077 7.075118 9.257681 2.805753 36 H 4.041007 5.474346 6.831106 11.014448 2.757098 37 H 3.258052 6.377418 7.882417 10.144515 3.494309 38 H 3.731929 1.957207 4.058137 9.560899 1.928774 39 H 5.214856 3.575287 4.872006 11.395332 2.698326 40 H 7.560407 5.921490 5.401015 14.977654 4.722817 41 H 7.536784 5.273168 5.643163 13.877260 4.708493 42 H 6.342276 3.226340 2.150394 12.808110 3.927328 43 H 3.354496 7.235882 8.610673 7.748508 5.769546 44 H 7.104012 2.102381 2.146832 11.841289 4.910880 45 H 4.095865 8.262208 9.949063 5.634156 7.079769 46 H 2.430976 5.637149 7.813497 5.659525 4.709536 47 H 5.834294 9.629429 11.481748 3.485288 8.847977 48 H 4.832243 7.520533 9.713371 3.492292 7.117094 11 12 13 14 15 11 C 0.000000 12 C 2.543321 0.000000 13 C 2.518405 2.522987 0.000000 14 C 1.528064 3.893531 3.079164 0.000000 15 C 1.501261 2.867458 3.848719 2.485547 0.000000 16 C 3.168817 3.074811 1.393531 3.870756 4.472560 17 C 3.545611 3.645359 1.395309 3.602589 4.886689 18 C 3.663502 4.349716 5.857001 4.277935 2.216360 19 C 4.443542 4.379629 2.448135 4.890213 5.810060 20 C 4.722333 4.804311 2.437880 4.671671 6.140844 21 C 4.830731 2.529340 3.465673 6.031177 5.383421 22 C 3.908779 4.474221 6.140540 4.774648 2.435186 23 C 5.064295 5.076756 2.795366 5.203924 6.507118 24 C 4.920894 5.455368 6.979363 5.318377 3.575717 25 C 5.598115 3.464743 4.090283 6.504131 6.127870 26 C 6.153607 6.609553 8.281883 6.587484 4.723579 27 C 5.186477 5.673617 6.966509 5.355394 4.103799 28 C 7.339278 7.723663 9.373254 7.656378 5.967920 29 C 6.546419 6.936902 8.229596 6.621530 5.488548 30 C 7.514442 7.872235 9.356499 7.677518 6.294064 31 C 8.887475 9.190505 10.650334 8.981048 7.704674 32 H 1.095477 2.826150 2.618241 2.158046 2.112332 33 H 2.823883 1.092939 3.453742 4.143776 2.577849 34 H 2.740107 1.089857 2.854981 4.217439 3.037828 35 H 2.155373 4.148084 3.546770 1.090831 2.726834 36 H 2.168150 4.234579 2.710424 1.093179 3.438897 37 H 2.163893 4.696678 4.020281 1.092958 2.729600 38 H 3.215503 2.399764 2.726908 3.756557 3.722955 39 H 3.718999 3.883349 2.125761 3.575180 4.902669 40 H 5.162682 5.057484 3.424450 5.683991 6.456337 41 H 5.602766 5.719412 3.424672 5.365649 6.999203 42 H 4.994445 2.868676 3.758129 6.281891 5.545159 43 H 4.945727 5.340228 7.137633 5.823041 3.496214 44 H 6.451614 4.447440 4.890203 7.222529 6.976088 45 H 6.344873 6.810261 8.564183 6.893009 4.855448 46 H 4.521224 5.053972 6.104351 4.592507 3.685316 47 H 8.283839 8.639234 10.365363 8.631817 6.868981 48 H 7.007134 7.358852 8.469074 6.951408 6.119219 16 17 18 19 20 16 C 0.000000 17 C 2.370468 0.000000 18 C 6.597887 6.764441 0.000000 19 C 1.383732 2.782743 7.960019 0.000000 20 C 2.755633 1.390344 8.103097 2.423458 0.000000 21 C 3.509706 4.179469 6.764446 4.242081 4.819604 22 C 6.611586 7.241950 1.372712 7.967289 8.510518 23 C 2.367741 2.386886 8.606258 1.387110 1.386070 24 C 7.859194 7.729496 1.468524 9.213408 9.102755 25 C 4.681986 4.215576 7.218629 5.311388 4.893043 26 C 9.080137 9.092774 2.509851 10.447932 10.461978 27 C 8.033008 7.483776 2.474780 9.337683 8.861019 28 C 10.263933 10.073697 3.777497 11.623927 11.455797 29 C 9.346943 8.643256 3.754026 10.633464 10.009112 30 C 10.390203 9.879184 4.268904 11.714950 11.257144 31 C 11.730053 11.090147 5.698354 13.039487 12.457465 32 H 2.745659 3.817923 4.312562 3.965158 4.783120 33 H 4.124089 4.474922 3.535370 5.452383 5.727926 34 H 2.905722 4.161858 4.639167 4.189964 5.158397 35 H 4.592461 3.824977 4.067009 5.619487 4.994163 36 H 3.428238 2.963920 5.339409 4.211243 3.826693 37 H 4.592322 4.599834 4.325335 5.555312 5.558031 38 H 3.999465 2.912554 4.848096 5.056015 4.226177 39 H 3.348479 1.084252 6.545516 3.866869 2.152625 40 H 2.152382 3.865788 8.617231 1.083090 3.409010 41 H 3.839439 2.166419 8.874814 3.397328 1.083943 42 H 3.405802 4.656615 7.026542 4.061686 5.174094 43 H 7.525131 8.277177 2.216151 8.870436 9.532588 44 H 5.570321 4.758529 7.940151 6.085151 5.332090 45 H 9.218395 9.497865 2.742881 10.588254 10.840640 46 H 7.253985 6.510166 2.655023 8.514471 7.877372 47 H 11.204330 11.110257 4.656440 12.572890 12.490831 48 H 9.676299 8.714619 4.622722 10.907210 10.046801 21 22 23 24 25 21 C 0.000000 22 C 6.793489 0.000000 23 C 4.825770 8.805309 0.000000 24 C 7.755318 2.540248 9.746665 0.000000 25 C 2.084211 7.607890 5.382459 7.905845 0.000000 26 C 8.837330 3.039511 11.054380 1.401167 9.058667 27 C 7.867775 3.767371 9.679913 1.401495 7.659658 28 C 9.864242 4.420178 12.145928 2.422383 9.869325 29 C 9.003122 4.951061 10.905021 2.421858 8.598468 30 C 9.944657 5.220924 12.084641 2.800700 9.665009 31 C 11.168127 6.627082 13.347823 4.230178 10.735339 32 H 4.846076 4.226890 4.818978 5.685687 5.967089 33 H 3.243762 3.745236 6.112525 4.529826 3.874335 34 H 2.652790 4.439358 5.144746 5.893095 4.132174 35 H 6.314714 4.857515 5.761259 4.855925 6.460702 36 H 6.028807 5.797214 4.353717 6.374045 6.472091 37 H 6.917484 4.689642 5.959620 5.375030 7.529839 38 H 3.681566 5.583762 5.116675 5.512347 3.157111 39 H 4.628324 7.215766 3.376699 7.340019 4.231235 40 H 4.724683 8.473396 2.160979 9.934888 6.034310 41 H 5.633760 9.385867 2.141229 9.778275 5.385539 42 H 1.081377 6.849749 4.896196 8.137959 3.144740 43 H 7.518154 1.080566 9.772488 2.947583 8.397086 44 H 3.129003 8.442410 5.953706 8.488399 1.081143 45 H 9.026070 2.749472 11.311803 2.161746 9.473737 46 H 7.221226 4.019025 8.760548 2.143172 6.906769 47 H 10.742748 5.087727 13.143975 3.407219 10.806271 48 H 9.302706 5.891272 11.046405 3.406651 8.665663 26 27 28 29 30 26 C 0.000000 27 C 2.413489 0.000000 28 C 1.384548 2.787848 0.000000 29 C 2.785853 1.385284 2.423274 0.000000 30 C 2.411353 2.412479 1.401415 1.400630 0.000000 31 C 3.717693 3.720367 2.451984 2.454061 1.429480 32 H 6.811861 6.121066 8.074176 7.498393 8.380782 33 H 5.638867 4.785001 6.718149 6.016987 6.886169 34 H 6.935705 6.328831 8.145178 7.633553 8.458755 35 H 6.182085 4.643230 7.116349 5.823551 6.968796 36 H 7.664048 6.327555 8.713943 7.560224 8.674809 37 H 6.521706 5.567786 7.616080 6.813402 7.749685 38 H 6.849155 5.122544 7.684479 6.188883 7.402983 39 H 8.731359 6.915001 9.603809 7.981416 9.276143 40 H 11.111449 10.167534 12.336679 11.490837 12.516972 41 H 11.161013 9.407406 12.081679 10.476594 11.776067 42 H 9.154676 8.414059 10.265327 9.608789 10.477353 43 H 2.936513 4.310892 4.269587 5.313284 5.302569 44 H 9.640769 8.091757 10.340261 8.908204 10.009025 45 H 1.085524 3.402376 2.133150 3.871239 3.389660 46 H 3.390253 1.084800 3.872492 2.152589 3.401940 47 H 2.148934 3.872736 1.084924 3.404684 2.155112 48 H 3.870853 2.148867 3.404790 1.085022 2.154292 31 32 33 34 35 31 C 0.000000 32 H 9.779781 0.000000 33 H 8.197497 3.310949 0.000000 34 H 9.818027 2.600329 1.781835 0.000000 35 H 8.208805 3.058978 4.210072 4.698649 0.000000 36 H 9.949639 2.505866 4.710716 4.535798 1.777934 37 H 9.057076 2.488669 4.865694 4.858186 1.776043 38 H 8.563341 4.029133 2.536396 3.457812 3.440371 39 H 10.418343 4.263931 4.505850 4.615369 3.477617 40 H 13.868258 4.503864 6.130981 4.662931 6.504757 41 H 12.912681 5.756923 6.583007 6.164057 5.547026 42 H 11.749511 4.775446 3.642865 2.552685 6.725399 43 H 6.638471 5.165764 4.573451 5.208542 5.918857 44 H 10.981739 6.902520 4.762112 5.183782 7.062950 45 H 4.583139 6.849964 5.871843 6.969398 6.646381 46 H 4.603643 5.537765 4.278655 5.815299 3.788227 47 H 2.669438 8.958941 7.620511 8.993667 8.135063 48 H 2.672861 8.022755 6.496742 8.157321 6.043869 36 37 38 39 40 36 H 0.000000 37 H 1.775614 0.000000 38 H 3.951124 4.793390 0.000000 39 H 3.065603 4.627067 2.441598 0.000000 40 H 5.037777 6.226351 6.028679 4.949861 0.000000 41 H 4.474568 6.246708 4.786343 2.509006 4.294626 42 H 6.269592 7.063321 4.501835 5.277342 4.312123 43 H 6.842392 5.664758 6.565082 8.272260 9.308400 44 H 7.152674 8.279772 3.682952 4.611708 6.839407 45 H 7.979160 6.728747 7.393529 9.247925 11.163280 46 H 5.488456 4.953247 4.195977 5.886378 9.396266 47 H 9.702595 8.529172 8.721870 10.665883 13.248467 48 H 7.801317 7.227346 6.264957 7.946925 11.822172 41 42 43 44 45 41 H 0.000000 42 H 6.076783 0.000000 43 H 10.427166 7.506437 0.000000 44 H 5.629593 4.161079 9.233184 0.000000 45 H 11.610193 9.220711 2.290210 10.138046 0.000000 46 H 8.379426 7.830297 4.769445 7.313833 4.291587 47 H 13.137281 11.098593 4.729248 11.284468 2.460371 48 H 10.409821 9.999321 6.332528 8.853756 4.956203 46 47 48 46 H 0.000000 47 H 4.957400 0.000000 48 H 2.489457 4.297937 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): 0.2828796 0.0633701 0.0604394 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 3111.2019003186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3111.1645876575 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76907514 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13671961D+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= 4.08D+02 9.62D+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= 8.18D+01 1.58D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.96D-01 1.66D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.79D-03 6.22D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.46D-05 2.24D-04. 134 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D-08 1.06D-05. 49 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.69D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.15D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 906 with 147 vectors. Isotropic polarizability for W= 0.000000 279.90 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 -- -89.09281 -24.82538 -24.80961 -19.23265 -14.50939 Alpha occ. eigenvalues -- -14.44396 -14.41531 -14.40347 -14.39663 -10.34715 Alpha occ. eigenvalues -- -10.34233 -10.32999 -10.32163 -10.31618 -10.30088 Alpha occ. eigenvalues -- -10.29644 -10.29490 -10.28798 -10.28796 -10.27533 Alpha occ. eigenvalues -- -10.27500 -10.27349 -10.26840 -10.26792 -10.26592 Alpha occ. eigenvalues -- -10.26498 -10.26455 -10.26357 -10.25834 -10.25589 Alpha occ. eigenvalues -- -10.23180 -8.06144 -5.99838 -5.99484 -5.99212 Alpha occ. eigenvalues -- -1.28172 -1.27107 -1.13458 -1.07383 -1.01559 Alpha occ. eigenvalues -- -0.95078 -0.93152 -0.91436 -0.90661 -0.88811 Alpha occ. eigenvalues -- -0.85939 -0.84296 -0.82798 -0.80374 -0.79734 Alpha occ. eigenvalues -- -0.79340 -0.77683 -0.75802 -0.70192 -0.68311 Alpha occ. eigenvalues -- -0.66832 -0.66623 -0.66548 -0.65209 -0.63342 Alpha occ. eigenvalues -- -0.62704 -0.61515 -0.59413 -0.58100 -0.57332 Alpha occ. eigenvalues -- -0.56784 -0.56333 -0.54668 -0.54183 -0.52429 Alpha occ. eigenvalues -- -0.52054 -0.51180 -0.50188 -0.49651 -0.49215 Alpha occ. eigenvalues -- -0.48677 -0.48027 -0.47447 -0.47013 -0.46466 Alpha occ. eigenvalues -- -0.45973 -0.45712 -0.45472 -0.45040 -0.44466 Alpha occ. eigenvalues -- -0.43525 -0.42368 -0.41841 -0.41313 -0.40975 Alpha occ. eigenvalues -- -0.39698 -0.39254 -0.38865 -0.38346 -0.38244 Alpha occ. eigenvalues -- -0.37906 -0.37686 -0.36891 -0.36635 -0.36225 Alpha occ. eigenvalues -- -0.34414 -0.33965 -0.32047 -0.31661 -0.30908 Alpha occ. eigenvalues -- -0.30473 -0.29846 -0.29276 -0.28959 -0.28548 Alpha occ. eigenvalues -- -0.28210 -0.26742 -0.24451 Alpha virt. eigenvalues -- -0.06360 -0.03204 -0.01992 -0.01465 -0.00838 Alpha virt. eigenvalues -- -0.00229 0.00620 0.04059 0.04689 0.04766 Alpha virt. eigenvalues -- 0.07653 0.08144 0.09609 0.10559 0.11374 Alpha virt. eigenvalues -- 0.11775 0.12259 0.12699 0.13437 0.14251 Alpha virt. eigenvalues -- 0.14364 0.14798 0.14983 0.15309 0.16628 Alpha virt. eigenvalues -- 0.16885 0.17108 0.17501 0.18262 0.18636 Alpha virt. eigenvalues -- 0.18924 0.19472 0.20160 0.20883 0.21106 Alpha virt. eigenvalues -- 0.21642 0.21972 0.22351 0.23568 0.24385 Alpha virt. eigenvalues -- 0.24997 0.25234 0.25867 0.27063 0.27789 Alpha virt. eigenvalues -- 0.29181 0.30032 0.30347 0.30863 0.32195 Alpha virt. eigenvalues -- 0.33240 0.33666 0.34356 0.35482 0.36702 Alpha virt. eigenvalues -- 0.37649 0.38076 0.38738 0.40084 0.41585 Alpha virt. eigenvalues -- 0.43675 0.43902 0.44563 0.45237 0.48244 Alpha virt. eigenvalues -- 0.49008 0.50149 0.50822 0.51254 0.51881 Alpha virt. eigenvalues -- 0.52276 0.52532 0.52980 0.53918 0.54344 Alpha virt. eigenvalues -- 0.54575 0.54947 0.55212 0.55532 0.56790 Alpha virt. eigenvalues -- 0.57066 0.57818 0.58146 0.58463 0.58668 Alpha virt. eigenvalues -- 0.58793 0.59612 0.59835 0.60239 0.61397 Alpha virt. eigenvalues -- 0.61526 0.61558 0.62270 0.62715 0.63413 Alpha virt. eigenvalues -- 0.64460 0.64850 0.65769 0.66087 0.66236 Alpha virt. eigenvalues -- 0.66829 0.67069 0.67272 0.68223 0.68646 Alpha virt. eigenvalues -- 0.69023 0.70511 0.71900 0.72171 0.73023 Alpha virt. eigenvalues -- 0.73899 0.74252 0.75082 0.75365 0.76025 Alpha virt. eigenvalues -- 0.77199 0.77535 0.78565 0.78959 0.79251 Alpha virt. eigenvalues -- 0.79572 0.79979 0.80167 0.80973 0.81699 Alpha virt. eigenvalues -- 0.82421 0.82844 0.82907 0.83275 0.83527 Alpha virt. eigenvalues -- 0.84125 0.85109 0.86004 0.86177 0.86815 Alpha virt. eigenvalues -- 0.87453 0.88147 0.88392 0.88732 0.89080 Alpha virt. eigenvalues -- 0.89289 0.90160 0.90601 0.90892 0.91473 Alpha virt. eigenvalues -- 0.92598 0.93990 0.94619 0.95176 0.95786 Alpha virt. eigenvalues -- 0.95974 0.96973 0.98471 0.98739 0.98838 Alpha virt. eigenvalues -- 0.99991 1.00452 1.00729 1.02301 1.02807 Alpha virt. eigenvalues -- 1.04333 1.05111 1.05786 1.07779 1.09458 Alpha virt. eigenvalues -- 1.10571 1.12404 1.13323 1.13781 1.14481 Alpha virt. eigenvalues -- 1.15878 1.16142 1.17050 1.17530 1.18405 Alpha virt. eigenvalues -- 1.19296 1.19919 1.21572 1.22201 1.22527 Alpha virt. eigenvalues -- 1.23501 1.23606 1.24913 1.25736 1.27495 Alpha virt. eigenvalues -- 1.28512 1.29088 1.30048 1.31537 1.32153 Alpha virt. eigenvalues -- 1.32711 1.32974 1.34769 1.35386 1.36182 Alpha virt. eigenvalues -- 1.37139 1.37496 1.37639 1.38274 1.38589 Alpha virt. eigenvalues -- 1.38761 1.39191 1.39921 1.40350 1.41872 Alpha virt. eigenvalues -- 1.43403 1.43580 1.43935 1.44719 1.45817 Alpha virt. eigenvalues -- 1.46599 1.47942 1.49162 1.49819 1.50621 Alpha virt. eigenvalues -- 1.52095 1.52389 1.53839 1.54077 1.55953 Alpha virt. eigenvalues -- 1.57843 1.59330 1.60766 1.63128 1.63376 Alpha virt. eigenvalues -- 1.64960 1.65847 1.68005 1.69305 1.70951 Alpha virt. eigenvalues -- 1.72346 1.73604 1.75154 1.75719 1.76242 Alpha virt. eigenvalues -- 1.76806 1.77389 1.78310 1.79122 1.80024 Alpha virt. eigenvalues -- 1.80781 1.81025 1.81392 1.81903 1.82450 Alpha virt. eigenvalues -- 1.82646 1.83473 1.85213 1.86026 1.86494 Alpha virt. eigenvalues -- 1.87706 1.88892 1.89707 1.90256 1.91656 Alpha virt. eigenvalues -- 1.92001 1.92737 1.93305 1.93637 1.94294 Alpha virt. eigenvalues -- 1.94507 1.94818 1.95611 1.96294 1.97107 Alpha virt. eigenvalues -- 1.97820 1.98436 1.98791 1.98962 2.00463 Alpha virt. eigenvalues -- 2.01202 2.01625 2.03555 2.04348 2.05536 Alpha virt. eigenvalues -- 2.05847 2.06720 2.06936 2.07614 2.08912 Alpha virt. eigenvalues -- 2.09363 2.10225 2.11066 2.11593 2.12431 Alpha virt. eigenvalues -- 2.12772 2.13360 2.15112 2.15797 2.16612 Alpha virt. eigenvalues -- 2.18421 2.19205 2.21092 2.22304 2.22898 Alpha virt. eigenvalues -- 2.23986 2.24833 2.25096 2.25921 2.26543 Alpha virt. eigenvalues -- 2.27607 2.28026 2.28489 2.29238 2.30110 Alpha virt. eigenvalues -- 2.30265 2.31388 2.31654 2.33041 2.33405 Alpha virt. eigenvalues -- 2.35480 2.35785 2.36093 2.37503 2.38130 Alpha virt. eigenvalues -- 2.39429 2.40173 2.40603 2.41444 2.42057 Alpha virt. eigenvalues -- 2.42803 2.44492 2.45729 2.46302 2.47242 Alpha virt. eigenvalues -- 2.48160 2.49477 2.49570 2.50699 2.50912 Alpha virt. eigenvalues -- 2.51661 2.52928 2.54616 2.54776 2.55853 Alpha virt. eigenvalues -- 2.57209 2.57863 2.58383 2.58820 2.58957 Alpha virt. eigenvalues -- 2.59215 2.60029 2.60653 2.61781 2.62113 Alpha virt. eigenvalues -- 2.62398 2.64693 2.65541 2.66393 2.66710 Alpha virt. eigenvalues -- 2.67722 2.69233 2.69759 2.70191 2.70412 Alpha virt. eigenvalues -- 2.72537 2.73648 2.75865 2.76372 2.76765 Alpha virt. eigenvalues -- 2.78024 2.79350 2.80310 2.80976 2.83885 Alpha virt. eigenvalues -- 2.83978 2.85395 2.85702 2.87713 2.89587 Alpha virt. eigenvalues -- 2.90294 2.92176 2.92337 2.94703 2.95549 Alpha virt. eigenvalues -- 2.98059 2.98992 3.02693 3.05523 3.05911 Alpha virt. eigenvalues -- 3.06635 3.07818 3.09781 3.11548 3.13747 Alpha virt. eigenvalues -- 3.14758 3.19435 3.20192 3.20726 3.20993 Alpha virt. eigenvalues -- 3.25243 3.26641 3.28706 3.31381 3.32646 Alpha virt. eigenvalues -- 3.36756 3.37591 3.40031 3.41594 3.46910 Alpha virt. eigenvalues -- 3.47684 3.48579 3.49118 3.51285 3.53449 Alpha virt. eigenvalues -- 3.55306 3.57602 3.58319 3.79499 3.82344 Alpha virt. eigenvalues -- 3.85584 3.98016 4.05078 4.08601 4.10217 Alpha virt. eigenvalues -- 4.10519 4.11600 4.16020 4.16812 4.17468 Alpha virt. eigenvalues -- 4.19900 4.21457 4.24945 4.30471 4.34166 Alpha virt. eigenvalues -- 4.38469 4.38896 4.43449 4.44526 4.45626 Alpha virt. eigenvalues -- 4.46124 4.50279 4.54727 4.62205 4.65979 Alpha virt. eigenvalues -- 4.66159 4.78265 4.88645 4.93243 5.34611 Alpha virt. eigenvalues -- 5.74173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.371403 -0.000062 -0.000000 0.000009 0.000050 -0.080944 2 F -0.000062 9.112094 -0.000001 0.000015 -0.000912 -0.000001 3 F -0.000000 -0.000001 9.071429 0.000000 -0.000000 -0.000000 4 O 0.000009 0.000015 0.000000 8.206895 -0.005644 0.003613 5 N 0.000050 -0.000912 -0.000000 -0.005644 6.795595 0.000010 6 N -0.080944 -0.000001 -0.000000 0.003613 0.000010 6.870673 7 N -0.000003 -0.000005 -0.000000 -0.017105 0.260147 0.000003 8 N 0.000000 0.000009 -0.000000 -0.000015 -0.075006 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002889 0.000344 0.000000 0.230264 -0.041243 -0.003607 11 C -0.067813 -0.005853 -0.000000 -0.065575 0.004033 -0.066690 12 C 0.002763 -0.002708 -0.000000 -0.044804 0.231752 -0.004082 13 C -0.000246 -0.058514 0.000019 -0.056563 -0.011861 0.000046 14 C 0.003596 0.000096 -0.000000 -0.003645 -0.000089 -0.006424 15 C 0.287303 -0.000048 0.000000 -0.004184 0.000407 0.441617 16 C -0.000071 0.267829 0.003416 0.003200 -0.000452 -0.000002 17 C 0.000004 0.003054 0.003262 -0.007917 0.000931 0.000002 18 C -0.093949 -0.000000 -0.000000 0.000310 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0.005557 -0.000024 20 C 0.000002 -0.000056 -0.029097 0.005419 0.372673 0.000006 21 C 0.000000 0.001249 -0.000001 0.000002 -0.000000 0.393399 22 C -0.000056 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002797 -0.028846 -0.034361 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000330 0.000027 -0.000000 0.000000 0.006164 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 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 -0.004236 -0.000192 -0.000020 0.000004 0.000000 -0.000006 33 H 0.000000 0.000483 -0.000021 -0.000000 -0.000000 -0.000085 34 H -0.000008 0.000130 -0.000040 -0.000001 -0.000000 0.001909 35 H -0.025829 -0.000147 0.000045 -0.000000 -0.000000 0.000000 36 H -0.027674 -0.000056 0.000012 -0.000001 -0.000004 -0.000000 37 H 0.563408 0.000004 0.000009 0.000000 0.000000 0.000000 38 H 0.000004 0.347801 -0.000293 -0.000000 0.000001 -0.000020 39 H 0.000009 -0.000293 0.522056 0.000010 -0.004260 0.000000 40 H 0.000000 -0.000000 0.000010 0.524266 -0.000118 0.000013 41 H 0.000000 0.000001 -0.004260 -0.000118 0.535383 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000013 -0.000000 0.498776 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 -0.000106 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -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 -0.030843 0.000000 -0.000051 0.000116 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000497 -0.000000 -0.000000 5 N 0.000000 0.005211 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004057 -0.000000 0.000007 0.015633 0.000001 -0.000002 7 N 0.000000 -0.050836 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041680 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000565 0.000520 10 C 0.000001 0.000005 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000065 0.000000 0.000000 12 C 0.000000 -0.000134 0.000000 -0.000002 -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 0.002640 -0.000000 -0.000001 -0.000437 -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 -0.005193 0.000000 -0.010801 -0.010988 -0.000167 -0.000164 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006456 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.361765 -0.000000 0.004541 0.000663 0.000004 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005536 0.000000 -0.035869 -0.035781 0.002768 0.002866 25 C 0.000000 0.405743 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002487 -0.000000 0.370605 0.004558 -0.030859 0.000534 27 C -0.000185 0.000000 0.004925 0.374855 0.000536 -0.030238 28 C 0.000058 -0.000000 -0.034646 0.000444 0.378111 0.004101 29 C 0.000002 -0.000000 0.000496 -0.034245 0.004064 0.379299 30 C 0.000001 0.000000 0.003576 0.003404 -0.037776 -0.039354 31 C 0.000000 0.000000 -0.000211 -0.000173 -0.005250 -0.005532 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000036 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 0.000166 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 0.000005 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 -0.000106 -0.000000 -0.000000 0.000000 0.000000 43 H 0.492210 -0.000000 0.002538 -0.000009 -0.000001 0.000000 44 H -0.000000 0.516421 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002538 -0.000000 0.567878 -0.000140 -0.004533 0.000016 46 H -0.000009 -0.000000 -0.000140 0.509618 0.000014 -0.004027 47 H -0.000001 0.000000 -0.004533 0.000014 0.536074 -0.000143 48 H 0.000000 0.000000 0.000016 -0.004027 -0.000143 0.533674 Mulliken charges: 1 1 S 0.288189 2 F -0.305972 3 F -0.288499 4 O -0.563431 5 N -0.290947 6 N -0.438347 7 N -0.316324 8 N -0.470339 9 N -0.478935 10 C 0.220438 11 C -0.152840 12 C -0.116329 13 C -0.017549 14 C -0.379986 15 C 0.029831 16 C 0.339523 17 C -0.140838 18 C 0.262372 19 C -0.239177 20 C -0.184647 21 C 0.275796 22 C -0.393938 23 C 0.371191 24 C 0.048374 25 C 0.214629 26 C -0.146180 27 C -0.137957 28 C -0.113390 29 C -0.108288 30 C 0.047988 31 C 0.258166 32 H 0.149548 33 H 0.195670 34 H 0.164679 35 H 0.181803 36 H 0.141180 37 H 0.138837 38 H 0.348133 39 H 0.160615 40 H 0.164825 41 H 0.153996 42 H 0.170577 43 H 0.176054 44 H 0.158930 45 H 0.131673 46 H 0.175854 47 H 0.156593 48 H 0.158448 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288189 2 F -0.305972 3 F -0.288499 4 O -0.215298 5 N -0.290947 6 N -0.438347 7 N -0.316324 8 N -0.470339 9 N -0.478935 10 C 0.220438 11 C -0.003292 12 C 0.244021 13 C -0.017549 14 C 0.081834 15 C 0.029831 16 C 0.339523 17 C 0.019777 18 C 0.262372 19 C -0.074351 20 C -0.030651 21 C 0.446373 22 C -0.217883 23 C 0.371191 24 C 0.048374 25 C 0.373559 26 C -0.014507 27 C 0.037896 28 C 0.043203 29 C 0.050160 30 C 0.047988 31 C 0.258166 APT charges: 1 1 S -0.169337 2 F -0.489186 3 F -0.590600 4 O -0.669377 5 N -0.282920 6 N -0.518756 7 N -0.336826 8 N -0.481667 9 N -0.409881 10 C 0.511863 11 C 0.034342 12 C 0.228967 13 C -0.203116 14 C -0.030197 15 C 0.378284 16 C 0.532080 17 C 0.026365 18 C 0.160911 19 C -0.215596 20 C -0.164364 21 C 0.319314 22 C -0.076847 23 C 0.698715 24 C 0.236213 25 C 0.255015 26 C -0.150131 27 C -0.168578 28 C 0.026304 29 C 0.062924 30 C -0.059901 31 C 0.281471 32 H 0.007937 33 H -0.007259 34 H 0.054233 35 H 0.054510 36 H -0.001194 37 H -0.005424 38 H 0.391640 39 H 0.100568 40 H 0.091214 41 H 0.063321 42 H 0.094938 43 H 0.097540 44 H 0.067750 45 H 0.047631 46 H 0.099779 47 H 0.052526 48 H 0.054805 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.169337 2 F -0.489186 3 F -0.590600 4 O -0.277737 5 N -0.282920 6 N -0.518756 7 N -0.336826 8 N -0.481667 9 N -0.409881 10 C 0.511863 11 C 0.042279 12 C 0.275941 13 C -0.203116 14 C 0.017695 15 C 0.378284 16 C 0.532080 17 C 0.126933 18 C 0.160911 19 C -0.124382 20 C -0.101043 21 C 0.414252 22 C 0.020692 23 C 0.698715 24 C 0.236213 25 C 0.322764 26 C -0.102500 27 C -0.068799 28 C 0.078830 29 C 0.117730 30 C -0.059901 31 C 0.281471 Electronic spatial extent (au): = 17147.4343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2823 Y= -2.4794 Z= 3.5049 Tot= 6.0638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -237.8661 YY= -189.0698 ZZ= -168.6001 XY= -4.1665 XZ= 21.5916 YZ= -4.8072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3541 YY= 9.4422 ZZ= 29.9120 XY= -4.1665 XZ= 21.5916 YZ= -4.8072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -495.7310 YYY= 22.0209 ZZZ= -50.2451 XYY= 5.1464 XXY= -121.6608 XXZ= 177.6568 XZZ= -26.8779 YZZ= 16.8364 YYZ= -37.5125 XYZ= 21.0505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23882.8059 YYYY= -2818.5262 ZZZZ= -1972.8682 XXXY= -540.6580 XXXZ= 1350.6537 YYYX= 333.6779 YYYZ= 86.8117 ZZZX= 21.1313 ZZZY= 171.8796 XXYY= -3787.0678 XXZZ= -3327.6103 YYZZ= -800.3515 XXYZ= 93.1578 YYXZ= 45.6953 ZZXY= -21.7251 N-N= 3.111164587658D+03 E-N=-1.042213366028D+04 KE= 1.781282033403D+03 Exact polarizability: 402.936 27.957 181.326 -20.345 -39.201 255.433 Approx polarizability: 539.764 47.810 265.248 -50.105 -82.299 469.282 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2727 -2.1117 -1.1551 -0.0005 0.0008 0.0010 Low frequencies --- 11.3696 21.6282 24.8722 Diagonal vibrational polarizability: 41.9178562 127.9571850 40.2004029 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 -- 11.3595 21.6262 24.8701 Red. masses -- 9.1247 7.9847 3.9240 Frc consts -- 0.0007 0.0022 0.0014 IR Inten -- 0.3807 0.2509 0.0145 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.16 -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 -0.05 -0.01 3 9 -0.05 0.11 0.14 -0.08 -0.05 0.23 -0.01 0.07 0.00 4 8 -0.00 -0.12 -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 -0.07 0.02 -0.02 0.01 6 7 -0.03 -0.05 0.00 0.02 0.04 -0.08 -0.00 -0.03 -0.00 7 7 0.13 -0.06 -0.13 -0.10 0.02 -0.09 0.04 -0.01 0.02 8 7 0.18 0.05 -0.12 -0.05 -0.02 0.02 0.04 -0.00 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 0.01 -0.03 0.01 13 6 -0.00 -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 -0.02 -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 0.05 0.05 0.03 -0.01 0.05 0.00 -0.02 -0.01 17 6 -0.03 -0.05 0.01 -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 0.00 19 6 -0.01 0.09 0.09 0.02 -0.03 0.13 -0.00 0.01 -0.01 20 6 -0.05 -0.00 0.06 -0.13 -0.02 0.10 -0.00 0.05 0.00 21 6 0.15 0.05 -0.10 0.01 -0.01 -0.00 0.03 -0.02 0.01 22 6 -0.02 -0.14 -0.01 -0.03 0.01 -0.06 -0.02 0.01 0.00 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 0.16 -0.02 -0.14 -0.12 -0.00 -0.03 0.05 -0.00 0.03 26 6 -0.03 -0.03 0.00 -0.01 0.02 0.06 -0.05 0.24 0.08 27 6 -0.06 0.07 0.04 0.10 -0.02 -0.01 0.02 -0.20 -0.07 28 6 -0.05 0.04 0.02 0.02 0.00 0.11 -0.05 0.24 0.07 29 6 -0.08 0.14 0.06 0.13 -0.04 0.04 0.02 -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 -0.04 -0.02 33 1 0.09 -0.07 -0.11 0.03 0.05 -0.17 0.01 -0.04 0.01 34 1 0.08 0.02 -0.06 0.09 0.03 -0.08 -0.00 -0.04 0.00 35 1 -0.04 -0.14 0.01 0.05 0.10 -0.14 0.00 -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 -0.18 -0.00 -0.02 -0.03 38 1 0.04 -0.12 -0.10 -0.11 0.03 -0.13 0.02 -0.01 0.01 39 1 -0.05 -0.10 -0.01 -0.17 0.02 -0.03 0.00 0.04 0.00 40 1 0.00 0.14 0.12 0.07 -0.04 0.17 -0.00 -0.00 -0.01 41 1 -0.07 -0.02 0.06 -0.20 -0.02 0.12 -0.01 0.08 0.01 42 1 0.15 0.10 -0.08 0.08 -0.01 0.03 0.02 -0.02 0.01 43 1 -0.01 -0.17 -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 -0.04 0.06 0.01 0.04 45 1 -0.02 -0.10 -0.02 -0.06 0.05 0.07 -0.07 0.43 0.15 46 1 -0.07 0.08 0.05 0.13 -0.03 -0.06 0.05 -0.37 -0.12 47 1 -0.04 0.03 0.01 -0.00 0.01 0.15 -0.08 0.42 0.13 48 1 -0.09 0.21 0.09 0.18 -0.07 0.03 0.04 -0.37 -0.14 4 5 6 A A A Frequencies -- 35.6732 36.8024 50.0041 Red. masses -- 9.4570 6.9909 8.0942 Frc consts -- 0.0071 0.0056 0.0119 IR Inten -- 0.2239 1.0796 0.2120 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.06 0.04 0.03 -0.07 -0.01 -0.07 0.26 0.02 2 9 0.04 -0.19 -0.03 -0.03 0.32 0.04 -0.01 0.01 -0.02 3 9 -0.04 0.37 0.06 0.03 0.07 -0.03 -0.02 0.09 -0.01 4 8 0.04 -0.06 0.02 0.04 -0.01 -0.02 0.01 -0.09 -0.05 5 7 -0.06 -0.07 -0.03 -0.01 -0.02 0.02 0.04 -0.09 0.01 6 7 0.04 -0.03 0.02 0.01 -0.01 0.00 0.01 -0.16 -0.06 7 7 -0.05 -0.08 -0.03 -0.17 -0.04 -0.03 -0.05 -0.11 -0.02 8 7 -0.20 -0.21 -0.17 -0.15 -0.15 0.09 0.16 0.03 0.23 9 7 0.02 0.01 -0.02 -0.00 0.05 0.01 -0.01 0.08 0.07 10 6 0.03 -0.06 0.01 0.04 0.01 -0.01 0.01 -0.09 -0.04 11 6 0.04 -0.05 0.03 0.01 0.00 0.01 0.00 -0.10 -0.05 12 6 -0.02 -0.04 0.01 0.07 0.02 -0.03 0.04 -0.10 -0.04 13 6 0.03 -0.04 0.00 0.03 0.03 -0.01 0.00 -0.07 -0.04 14 6 0.05 -0.05 0.04 -0.01 -0.02 0.03 0.01 -0.09 -0.05 15 6 0.04 -0.01 0.03 0.02 -0.02 0.00 -0.01 -0.06 -0.04 16 6 0.02 -0.07 -0.01 0.00 0.18 0.01 -0.01 -0.00 -0.03 17 6 0.01 0.10 0.03 0.07 -0.12 -0.04 0.01 -0.09 -0.04 18 6 0.03 0.02 0.02 0.02 -0.04 -0.00 -0.03 0.02 -0.03 19 6 0.00 0.06 0.01 -0.00 0.20 0.01 -0.02 0.05 -0.02 20 6 -0.01 0.23 0.05 0.07 -0.11 -0.05 -0.00 -0.05 -0.03 21 6 -0.15 -0.15 -0.11 -0.01 -0.09 0.09 0.17 -0.01 0.16 22 6 0.03 0.07 0.03 0.03 -0.08 -0.01 -0.07 0.26 0.02 23 6 -0.02 0.22 0.04 0.03 0.05 -0.03 -0.01 0.03 -0.02 24 6 0.03 0.01 0.01 0.02 -0.03 -0.00 -0.02 -0.02 -0.03 25 6 -0.13 -0.16 -0.12 -0.24 -0.11 0.02 0.02 -0.04 0.11 26 6 0.04 -0.04 -0.01 0.01 0.02 0.01 -0.02 -0.08 -0.04 27 6 0.02 0.05 0.02 0.02 -0.07 -0.02 -0.01 0.01 -0.02 28 6 0.04 -0.04 -0.02 0.01 0.04 0.01 -0.01 -0.06 -0.02 29 6 0.01 0.05 0.02 0.02 -0.05 -0.02 -0.01 0.03 0.00 30 6 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 31 6 0.02 0.01 -0.01 0.00 0.03 0.00 -0.01 0.04 0.04 32 1 0.05 -0.05 0.03 -0.00 0.04 0.02 -0.00 -0.09 -0.05 33 1 -0.03 -0.01 0.03 0.07 0.07 -0.12 0.05 -0.11 -0.07 34 1 -0.03 -0.04 0.01 0.17 0.01 0.01 0.07 -0.11 -0.03 35 1 0.05 -0.06 0.04 -0.01 -0.05 0.01 0.02 -0.09 -0.04 36 1 0.05 -0.06 0.03 -0.01 -0.02 0.03 0.02 -0.09 -0.06 37 1 0.05 -0.05 0.04 -0.02 -0.02 0.05 0.01 -0.09 -0.04 38 1 0.03 -0.06 0.02 -0.03 -0.03 -0.07 -0.03 -0.10 -0.07 39 1 0.01 0.12 0.04 0.09 -0.24 -0.06 0.01 -0.14 -0.05 40 1 0.00 0.05 0.01 -0.03 0.33 0.03 -0.02 0.10 -0.00 41 1 -0.03 0.35 0.07 0.09 -0.23 -0.08 0.00 -0.06 -0.04 42 1 -0.17 -0.17 -0.13 0.10 -0.10 0.13 0.26 0.02 0.22 43 1 0.03 0.12 0.03 0.04 -0.12 -0.02 -0.11 0.45 0.04 44 1 -0.15 -0.19 -0.14 -0.37 -0.14 -0.00 -0.03 -0.03 0.12 45 1 0.05 -0.08 -0.03 0.01 0.05 0.02 -0.02 -0.14 -0.06 46 1 0.01 0.08 0.04 0.03 -0.10 -0.03 -0.01 0.04 -0.02 47 1 0.05 -0.07 -0.04 0.00 0.08 0.02 -0.01 -0.10 -0.02 48 1 0.00 0.08 0.03 0.02 -0.08 -0.03 0.00 0.07 0.02 7 8 9 A A A Frequencies -- 55.5514 65.9821 71.6537 Red. masses -- 8.9554 6.0797 7.4585 Frc consts -- 0.0163 0.0156 0.0226 IR Inten -- 0.8196 0.2321 0.3114 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.12 0.01 -0.04 0.04 -0.03 0.12 -0.04 -0.03 2 9 -0.03 0.01 0.03 -0.03 0.14 0.05 -0.17 -0.01 0.03 3 9 0.01 -0.08 -0.01 -0.01 -0.01 0.03 -0.09 0.11 -0.06 4 8 -0.01 0.05 0.06 -0.02 0.00 -0.00 -0.08 -0.07 0.05 5 7 -0.03 0.05 0.02 0.06 -0.04 0.06 -0.08 -0.03 0.01 6 7 0.02 -0.14 -0.06 -0.01 -0.03 -0.04 -0.01 0.08 -0.05 7 7 0.05 0.07 0.05 0.26 0.10 0.20 -0.01 -0.05 0.02 8 7 -0.09 -0.01 -0.12 -0.06 -0.17 -0.11 0.07 0.10 0.02 9 7 -0.01 0.38 0.19 0.03 -0.08 0.02 0.21 -0.06 0.16 10 6 -0.02 0.05 0.05 0.00 -0.02 -0.00 -0.08 -0.06 0.05 11 6 -0.03 0.04 0.04 -0.00 -0.04 -0.05 -0.02 -0.02 0.09 12 6 -0.04 0.05 0.05 0.04 -0.06 0.03 -0.12 -0.05 0.04 13 6 -0.02 0.05 0.04 -0.00 -0.01 0.01 -0.07 -0.09 0.03 14 6 -0.09 0.03 0.04 -0.00 0.00 -0.09 -0.08 -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 0.06 0.03 -0.12 -0.02 0.01 17 6 -0.01 0.06 0.04 0.00 -0.08 0.00 -0.03 -0.13 0.01 18 6 0.04 -0.16 -0.09 -0.03 0.04 -0.03 0.03 0.06 -0.10 19 6 -0.01 -0.03 0.01 -0.02 0.07 0.04 -0.12 0.04 -0.02 20 6 -0.00 0.02 0.03 0.00 -0.08 0.01 -0.03 -0.08 -0.03 21 6 -0.11 0.00 -0.08 -0.13 -0.21 -0.13 -0.03 0.06 0.01 22 6 0.04 -0.03 -0.06 -0.05 0.10 -0.02 0.10 -0.01 -0.10 23 6 -0.00 -0.03 0.01 -0.01 -0.01 0.02 -0.08 0.02 -0.04 24 6 0.06 -0.22 -0.10 -0.03 0.05 -0.01 0.04 0.07 -0.09 25 6 0.01 0.03 -0.03 0.17 0.02 0.09 0.08 0.04 0.02 26 6 0.04 -0.18 -0.08 -0.04 0.04 -0.00 0.01 0.06 -0.05 27 6 0.08 -0.25 -0.11 -0.01 0.07 -0.01 0.09 0.06 -0.09 28 6 0.03 -0.09 -0.03 -0.03 0.02 0.00 0.04 0.05 -0.01 29 6 0.07 -0.17 -0.07 -0.00 0.05 0.00 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 0.01 -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 0.01 0.16 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 -0.08 0.02 -0.17 -0.04 0.03 35 1 -0.12 0.02 0.01 0.00 0.03 -0.07 -0.15 -0.12 0.06 36 1 -0.11 0.04 0.09 0.00 0.01 -0.09 -0.11 -0.17 0.23 37 1 -0.09 0.03 0.04 0.00 -0.01 -0.12 -0.01 -0.06 0.18 38 1 0.02 0.06 0.07 0.08 0.02 0.08 -0.07 -0.07 0.05 39 1 -0.01 0.08 0.05 0.01 -0.12 -0.01 0.00 -0.19 0.02 40 1 -0.01 -0.06 0.00 -0.02 0.13 0.05 -0.16 0.12 -0.03 41 1 0.00 0.02 0.02 0.01 -0.14 -0.00 0.01 -0.10 -0.04 42 1 -0.18 -0.02 -0.13 -0.31 -0.36 -0.28 -0.07 0.09 0.01 43 1 0.05 -0.00 -0.07 -0.06 0.16 -0.00 0.14 -0.04 -0.13 44 1 0.06 0.04 -0.03 0.29 0.11 0.17 0.14 0.04 0.02 45 1 0.03 -0.19 -0.08 -0.05 0.02 -0.01 -0.02 0.07 -0.05 46 1 0.09 -0.30 -0.14 -0.01 0.08 -0.02 0.11 0.07 -0.13 47 1 0.01 -0.03 0.01 -0.03 -0.00 0.01 0.01 0.04 0.03 48 1 0.08 -0.15 -0.06 0.01 0.05 0.00 0.16 0.04 -0.05 10 11 12 A A A Frequencies -- 95.2010 122.2583 137.6323 Red. masses -- 5.7643 4.2530 7.5520 Frc consts -- 0.0308 0.0375 0.0843 IR Inten -- 2.1461 2.9774 3.7147 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 -0.05 0.06 2 9 -0.02 -0.01 -0.02 0.09 -0.02 -0.07 0.09 -0.04 -0.01 3 9 -0.08 0.12 0.05 -0.01 -0.01 0.04 0.05 0.08 0.05 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.12 0.05 0.03 0.03 5 7 -0.09 -0.01 -0.05 -0.01 0.01 -0.06 -0.03 0.00 -0.00 6 7 0.06 0.06 0.07 -0.02 0.05 0.03 -0.08 0.11 0.06 7 7 0.00 0.07 0.03 0.01 0.15 0.03 -0.01 0.00 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.02 0.10 -0.00 0.03 -0.01 9 7 -0.10 0.12 -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 0.02 -0.04 -0.02 0.02 0.06 0.01 0.00 0.00 12 6 -0.09 -0.01 -0.05 0.04 0.04 -0.13 -0.02 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.05 -0.03 -0.01 14 6 0.22 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 -0.03 -0.03 0.05 -0.02 -0.06 0.07 -0.02 -0.00 17 6 -0.03 -0.18 -0.06 -0.02 0.03 -0.06 0.07 -0.10 -0.02 18 6 0.05 -0.02 0.08 -0.01 0.01 0.01 -0.07 0.10 0.02 19 6 -0.04 0.04 0.01 0.04 -0.03 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.14 -0.03 -0.03 0.03 -0.02 0.07 -0.10 -0.01 21 6 -0.08 0.00 -0.04 -0.04 -0.09 -0.02 -0.02 0.02 -0.01 22 6 0.02 -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 0.06 -0.05 0.08 -0.01 0.00 -0.00 -0.10 0.05 -0.06 25 6 0.06 0.13 0.08 -0.01 0.14 0.14 0.00 0.02 -0.00 26 6 0.09 -0.06 0.05 -0.01 -0.00 -0.01 -0.09 0.01 -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 -0.05 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 -0.13 -0.08 -0.17 31 6 -0.02 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.04 -0.01 32 1 0.05 -0.05 -0.09 -0.03 0.15 0.13 -0.04 -0.06 -0.08 33 1 -0.10 0.01 -0.02 0.04 0.07 -0.20 -0.02 0.03 0.04 34 1 -0.10 -0.02 -0.06 0.12 0.03 -0.10 -0.03 0.01 0.01 35 1 0.25 0.14 -0.00 -0.11 -0.30 0.11 0.26 0.16 0.06 36 1 0.26 0.02 -0.15 -0.12 -0.21 0.27 0.24 0.10 -0.19 37 1 0.26 0.08 -0.08 -0.11 -0.13 0.34 0.16 0.07 -0.08 38 1 -0.08 0.03 -0.03 0.07 -0.07 -0.14 0.02 0.03 0.03 39 1 -0.03 -0.24 -0.08 -0.05 0.04 -0.08 0.07 -0.13 -0.03 40 1 -0.05 0.13 0.03 0.07 -0.05 -0.00 0.06 0.05 0.03 41 1 -0.05 -0.18 -0.04 -0.07 0.05 -0.00 0.06 -0.13 -0.01 42 1 -0.14 -0.05 -0.10 -0.06 -0.22 -0.09 -0.03 0.03 -0.00 43 1 0.01 -0.12 0.08 0.03 -0.05 -0.01 0.02 0.01 -0.00 44 1 0.14 0.20 0.14 -0.00 0.24 0.24 0.01 0.02 -0.01 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.07 0.03 -0.10 46 1 0.02 -0.08 0.09 -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 -0.15 -0.11 -0.17 13 14 15 A A A Frequencies -- 145.0138 162.1063 189.9329 Red. masses -- 8.2520 6.4044 7.0570 Frc consts -- 0.1022 0.0992 0.1500 IR Inten -- 4.0262 1.9314 0.3205 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 -0.00 -0.05 -0.19 -0.01 3 9 -0.05 -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 0.07 -0.07 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 0.08 0.04 -0.12 0.06 -0.01 0.06 0.01 7 7 0.08 -0.06 0.00 0.01 0.02 -0.02 0.11 0.11 0.02 8 7 0.04 -0.14 0.01 0.01 -0.03 0.03 -0.04 -0.15 -0.02 9 7 -0.04 0.23 0.01 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 -0.02 0.09 -0.00 11 6 0.01 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.11 0.02 12 6 0.10 -0.06 -0.03 0.03 -0.01 -0.06 0.16 0.08 -0.02 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.05 14 6 0.11 -0.01 0.02 0.22 0.05 -0.02 -0.05 0.07 0.05 15 6 -0.01 0.09 0.04 0.01 0.00 0.09 -0.02 0.10 0.01 16 6 -0.09 0.04 -0.00 -0.07 0.03 -0.01 -0.04 -0.07 0.01 17 6 -0.09 0.15 0.03 -0.09 0.11 0.01 0.00 -0.14 0.01 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 -0.09 0.14 0.01 0.02 -0.20 -0.04 21 6 0.12 -0.09 0.03 0.03 -0.05 -0.01 0.18 -0.01 0.06 22 6 -0.01 0.10 0.05 0.09 -0.13 0.03 0.01 -0.08 -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 -0.00 25 6 0.02 -0.12 -0.01 -0.00 0.01 0.02 -0.07 -0.07 -0.04 26 6 0.02 -0.01 0.00 0.05 0.00 -0.04 0.01 -0.02 -0.00 27 6 0.03 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 -0.06 -0.01 0.03 0.00 29 6 0.06 -0.15 -0.04 -0.09 0.10 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.19 -0.05 -0.07 0.16 -0.06 -0.03 0.05 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.00 32 1 0.01 -0.02 -0.01 -0.01 -0.05 -0.06 -0.01 0.14 0.04 33 1 0.11 -0.11 -0.10 0.04 -0.02 -0.11 0.20 -0.05 -0.11 34 1 0.14 -0.06 -0.01 0.07 -0.00 -0.04 0.20 0.09 0.01 35 1 0.15 -0.00 0.06 0.35 0.08 0.11 -0.11 0.06 -0.00 36 1 0.14 -0.04 -0.04 0.29 0.09 -0.20 -0.08 0.02 0.12 37 1 0.11 -0.00 0.05 0.15 0.03 -0.01 -0.01 0.09 0.07 38 1 -0.01 -0.05 -0.05 -0.03 -0.04 -0.07 -0.09 0.08 -0.05 39 1 -0.10 0.20 0.04 -0.10 0.16 0.01 0.02 -0.19 0.01 40 1 -0.07 -0.07 -0.05 -0.05 -0.05 -0.03 -0.06 -0.04 -0.03 41 1 -0.08 0.22 0.02 -0.10 0.20 0.02 0.07 -0.28 -0.06 42 1 0.16 -0.09 0.05 0.04 -0.08 -0.02 0.27 -0.02 0.10 43 1 0.00 0.03 0.04 0.10 -0.14 0.02 0.02 -0.16 -0.02 44 1 -0.04 -0.15 -0.04 -0.02 0.03 0.04 -0.24 -0.15 -0.11 45 1 0.00 0.03 0.02 0.12 -0.02 -0.05 0.02 -0.02 -0.00 46 1 0.03 0.05 0.01 -0.06 -0.09 0.03 -0.02 -0.05 0.01 47 1 0.05 -0.21 -0.05 0.02 0.19 -0.09 -0.01 0.05 -0.00 48 1 0.08 -0.19 -0.06 -0.15 0.12 -0.01 -0.04 0.03 0.01 16 17 18 A A A Frequencies -- 205.3347 213.4948 233.8491 Red. masses -- 6.2585 4.6253 2.1036 Frc consts -- 0.1555 0.1242 0.0678 IR Inten -- 3.0644 2.6499 0.1455 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 -0.05 0.17 0.03 0.00 -0.01 -0.02 0.05 0.06 3 9 0.09 0.05 -0.13 0.02 0.00 0.00 0.05 0.03 -0.02 4 8 -0.07 -0.11 -0.06 0.01 -0.04 0.01 -0.03 0.00 -0.02 5 7 -0.01 0.05 -0.16 0.01 0.00 0.00 -0.02 -0.04 -0.02 6 7 0.01 -0.08 -0.02 -0.12 0.04 -0.03 0.00 0.09 -0.02 7 7 -0.05 0.17 -0.10 0.01 0.01 0.00 -0.01 -0.03 -0.01 8 7 -0.04 0.03 0.06 -0.00 -0.01 0.00 0.02 0.00 0.01 9 7 -0.02 0.03 0.00 -0.12 -0.03 -0.13 -0.03 -0.04 0.01 10 6 0.02 -0.04 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.02 -0.06 -0.01 -0.03 -0.00 0.04 0.02 0.02 -0.01 12 6 0.08 0.09 -0.11 0.01 0.00 -0.00 -0.00 -0.02 -0.01 13 6 0.01 -0.05 0.16 0.00 0.00 -0.00 0.01 -0.03 0.03 14 6 -0.00 0.03 -0.09 0.18 0.03 0.03 0.07 -0.04 0.04 15 6 0.02 -0.11 -0.02 -0.06 0.04 0.07 0.00 0.09 -0.03 16 6 -0.03 -0.06 0.13 0.01 -0.00 -0.00 0.01 -0.03 0.04 17 6 0.08 -0.01 0.15 0.01 0.00 -0.00 0.03 0.01 0.04 18 6 -0.01 0.03 -0.00 -0.06 0.00 -0.13 0.00 -0.01 -0.01 19 6 -0.02 -0.06 0.03 0.01 -0.00 0.00 0.02 -0.06 0.01 20 6 0.11 0.04 0.07 0.01 0.00 -0.00 0.04 0.05 0.03 21 6 0.00 -0.04 -0.07 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.08 0.01 0.06 -0.01 -0.11 -0.01 -0.06 -0.03 23 6 0.06 0.00 0.00 0.02 0.00 0.00 0.04 -0.01 0.01 24 6 -0.01 0.04 0.00 -0.08 -0.03 -0.14 -0.00 -0.03 -0.00 25 6 -0.07 0.16 0.05 -0.00 -0.00 0.00 0.02 -0.01 0.01 26 6 -0.02 0.02 0.01 -0.16 -0.06 -0.03 -0.01 -0.03 0.00 27 6 -0.00 0.03 -0.00 0.02 -0.00 -0.13 -0.02 -0.03 -0.00 28 6 -0.00 -0.02 0.00 -0.11 -0.02 0.14 -0.02 0.01 0.01 29 6 0.01 -0.02 -0.00 0.08 0.02 0.03 -0.03 0.00 0.00 30 6 0.01 -0.04 -0.00 0.00 0.02 0.16 -0.04 0.02 0.02 31 6 0.00 -0.02 0.00 -0.01 -0.00 0.14 -0.04 0.01 0.02 32 1 0.01 -0.09 -0.04 -0.07 -0.04 -0.02 0.05 0.01 0.01 33 1 0.08 0.15 -0.19 0.01 0.00 -0.02 -0.01 0.01 -0.01 34 1 0.14 0.18 -0.04 0.02 0.01 0.01 0.01 -0.02 -0.01 35 1 0.14 -0.00 0.01 0.40 0.01 0.22 -0.31 0.18 -0.19 36 1 0.03 0.22 -0.21 0.29 0.13 -0.23 -0.01 -0.49 0.33 37 1 -0.18 -0.05 -0.14 0.03 -0.01 0.09 0.57 0.15 0.01 38 1 -0.04 -0.11 -0.12 0.02 -0.04 -0.01 -0.02 0.01 0.01 39 1 0.13 -0.01 0.20 0.01 0.00 -0.00 0.04 0.03 0.06 40 1 -0.08 -0.07 -0.03 0.01 -0.00 0.00 0.01 -0.07 -0.01 41 1 0.16 0.09 0.06 0.01 0.00 0.00 0.04 0.10 0.03 42 1 0.04 -0.15 -0.11 0.01 -0.01 0.00 -0.02 -0.02 -0.01 43 1 -0.04 0.17 0.02 0.13 -0.03 -0.17 -0.01 -0.13 -0.03 44 1 -0.10 0.25 0.14 -0.01 0.00 0.01 0.04 0.01 0.02 45 1 -0.03 0.02 0.00 -0.27 -0.11 -0.05 -0.01 -0.03 0.00 46 1 0.00 0.04 -0.01 0.07 0.01 -0.21 -0.02 -0.05 0.01 47 1 -0.01 -0.04 0.00 -0.17 -0.04 0.23 -0.02 0.02 0.00 48 1 0.02 -0.02 -0.01 0.21 0.05 0.04 -0.03 0.01 0.01 19 20 21 A A A Frequencies -- 241.4870 247.3133 279.6650 Red. masses -- 7.3068 1.7331 7.3117 Frc consts -- 0.2511 0.0625 0.3369 IR Inten -- 0.2604 0.3607 0.3315 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.02 -0.03 0.06 -0.03 0.06 -0.10 -0.06 0.09 2 9 0.04 -0.29 -0.01 0.01 -0.01 -0.04 0.07 0.01 0.00 3 9 0.08 -0.21 -0.07 -0.03 -0.02 0.01 0.04 0.03 -0.02 4 8 -0.02 -0.03 -0.03 0.01 0.00 0.02 -0.02 -0.10 -0.01 5 7 -0.02 -0.02 -0.02 0.02 0.03 -0.02 -0.03 -0.06 -0.04 6 7 0.00 0.06 -0.01 -0.01 -0.07 0.01 -0.14 0.17 0.12 7 7 -0.01 -0.00 -0.01 0.00 0.04 -0.01 -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 0.17 -0.07 -0.12 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 -0.09 -0.02 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 0.05 0.05 -0.01 0.00 -0.02 -0.01 0.01 0.01 14 6 0.05 -0.04 0.03 -0.03 0.05 -0.06 -0.13 0.12 -0.09 15 6 -0.00 0.05 -0.02 0.01 -0.07 0.03 -0.11 0.03 0.08 16 6 -0.03 0.16 0.07 -0.01 0.01 -0.02 0.01 -0.00 0.02 17 6 0.02 0.01 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 -0.08 0.09 0.06 19 6 -0.08 0.48 0.11 -0.02 0.02 -0.01 0.02 -0.02 0.01 20 6 0.04 -0.03 0.01 -0.03 -0.00 -0.01 0.03 -0.01 -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 -0.10 0.06 0.07 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 0.01 -0.10 -0.04 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 0.07 -0.14 -0.12 27 6 -0.01 -0.02 0.00 -0.00 0.02 -0.01 0.10 -0.15 -0.07 28 6 -0.00 0.01 -0.00 -0.01 -0.01 0.02 0.05 0.04 -0.05 29 6 -0.02 0.00 0.00 0.01 -0.00 0.00 0.09 0.02 -0.01 30 6 -0.02 0.02 0.00 0.01 -0.02 0.01 0.09 0.22 0.01 31 6 -0.02 0.01 0.00 0.00 -0.02 0.02 0.12 0.21 -0.01 32 1 0.03 -0.00 -0.00 -0.01 -0.05 -0.01 -0.11 -0.06 -0.02 33 1 -0.01 0.00 0.01 0.02 -0.00 -0.03 0.00 0.01 -0.07 34 1 -0.03 -0.02 -0.02 0.02 0.04 0.00 0.05 -0.00 0.00 35 1 -0.04 0.00 -0.03 -0.45 0.36 -0.26 -0.22 0.26 -0.10 36 1 0.04 -0.18 0.09 -0.13 -0.32 0.28 -0.16 0.15 -0.02 37 1 0.18 0.02 0.05 0.48 0.19 -0.24 -0.07 0.09 -0.27 38 1 -0.01 -0.03 -0.03 0.00 -0.00 0.01 0.04 -0.09 -0.03 39 1 0.06 -0.12 0.03 -0.03 -0.01 -0.03 0.03 -0.00 0.01 40 1 -0.10 0.54 0.11 -0.01 0.03 0.00 0.00 -0.02 0.00 41 1 0.09 -0.29 -0.04 -0.03 -0.02 -0.01 0.02 -0.03 0.00 42 1 -0.02 -0.03 -0.02 0.03 -0.02 -0.01 -0.02 -0.07 -0.03 43 1 -0.01 -0.09 -0.01 0.04 0.13 0.00 -0.09 -0.01 0.06 44 1 0.02 0.03 0.03 -0.04 0.03 0.01 0.05 0.03 0.05 45 1 0.01 -0.02 0.00 -0.04 0.00 -0.00 0.12 -0.23 -0.15 46 1 -0.01 -0.03 0.01 0.01 0.03 -0.02 0.14 -0.21 -0.14 47 1 0.00 0.02 -0.01 -0.02 -0.02 0.03 0.03 0.03 -0.01 48 1 -0.02 0.01 0.00 0.03 -0.00 -0.00 0.05 0.02 -0.02 22 23 24 A A A Frequencies -- 286.1202 291.8074 306.1836 Red. masses -- 6.6155 4.5435 8.3592 Frc consts -- 0.3191 0.2279 0.4617 IR Inten -- 0.3910 0.0447 3.0190 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.04 -0.05 -0.07 -0.10 -0.07 -0.03 0.07 -0.06 2 9 -0.04 -0.00 -0.00 -0.05 -0.00 -0.01 -0.21 -0.05 0.00 3 9 -0.02 -0.02 0.01 -0.04 -0.02 0.03 -0.10 -0.03 0.15 4 8 -0.02 0.06 -0.04 0.08 0.03 0.08 0.41 -0.12 0.23 5 7 -0.02 -0.03 -0.01 0.06 0.12 0.05 0.05 -0.02 -0.15 6 7 0.10 0.12 -0.01 0.01 -0.06 -0.03 -0.00 0.14 -0.02 7 7 -0.01 -0.03 -0.00 0.01 0.11 0.02 -0.01 0.06 -0.12 8 7 0.02 0.00 0.00 -0.07 0.02 -0.02 0.02 -0.06 0.08 9 7 -0.12 -0.16 0.05 0.05 -0.04 -0.03 -0.02 -0.01 0.01 10 6 0.03 0.02 -0.03 0.02 -0.00 0.02 0.07 -0.03 0.07 11 6 0.08 0.03 -0.03 0.02 -0.05 -0.01 0.00 -0.01 0.05 12 6 0.00 -0.01 -0.01 -0.00 0.04 0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.04 0.03 -0.01 14 6 -0.12 0.02 -0.03 0.21 -0.17 0.09 -0.04 0.11 -0.05 15 6 0.11 0.01 -0.05 0.00 -0.07 -0.03 0.01 0.09 -0.03 16 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.06 0.14 0.03 -0.03 0.05 0.02 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.06 20 6 -0.02 0.01 -0.00 -0.02 0.01 -0.00 -0.04 -0.03 -0.02 21 6 -0.01 -0.01 -0.01 0.02 0.08 0.02 0.07 -0.11 -0.06 22 6 0.07 0.25 0.04 -0.11 0.17 0.04 0.01 -0.11 -0.04 23 6 -0.02 0.00 -0.01 -0.03 -0.00 -0.01 -0.06 -0.02 -0.02 24 6 0.05 -0.08 0.02 0.00 -0.03 -0.01 0.01 -0.01 0.01 25 6 0.02 -0.01 0.00 -0.07 0.03 -0.03 -0.03 0.06 0.04 26 6 0.03 -0.17 0.02 0.02 -0.07 -0.04 0.01 -0.00 0.01 27 6 -0.05 -0.17 -0.00 0.03 -0.07 -0.02 -0.01 -0.01 0.01 28 6 -0.03 -0.01 0.04 0.01 0.01 -0.02 0.00 -0.00 0.00 29 6 -0.11 -0.04 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.00 30 6 -0.16 0.12 0.09 0.02 0.09 0.01 -0.02 -0.00 0.00 31 6 -0.19 0.10 0.09 0.02 0.09 0.00 -0.03 -0.00 0.00 32 1 0.11 0.07 0.02 0.01 -0.05 -0.01 0.04 -0.06 0.06 33 1 -0.01 0.01 0.02 0.01 -0.02 0.08 0.01 -0.03 0.12 34 1 -0.01 -0.05 -0.03 -0.06 0.07 0.03 -0.12 0.10 -0.00 35 1 -0.05 -0.13 -0.05 0.22 -0.17 0.10 -0.04 0.18 -0.01 36 1 -0.16 0.25 -0.01 0.27 -0.40 0.02 -0.05 0.20 -0.05 37 1 -0.35 -0.08 -0.06 0.35 -0.06 0.27 -0.07 0.06 -0.17 38 1 -0.04 0.06 -0.00 0.04 0.02 0.05 0.34 -0.16 0.00 39 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 -0.03 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.03 0.01 -0.03 41 1 -0.01 0.02 -0.00 -0.02 0.02 -0.00 0.00 -0.04 -0.04 42 1 -0.02 -0.01 -0.01 0.05 0.10 0.04 0.13 -0.23 -0.09 43 1 0.07 0.32 0.04 -0.16 0.27 0.08 0.02 -0.24 -0.05 44 1 0.03 -0.00 0.01 -0.13 -0.00 -0.06 -0.08 0.14 0.13 45 1 0.04 -0.28 -0.02 0.04 -0.13 -0.06 0.01 0.01 0.02 46 1 -0.08 -0.27 0.04 0.04 -0.10 -0.05 -0.02 -0.02 0.03 47 1 0.01 0.03 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.01 48 1 -0.10 -0.05 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 323.9015 347.5206 367.3499 Red. masses -- 7.9096 7.3449 5.1363 Frc consts -- 0.4889 0.5226 0.4084 IR Inten -- 1.5828 5.6607 2.0919 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.01 -0.00 -0.01 -0.00 -0.04 -0.03 2 9 -0.26 -0.08 0.09 0.22 0.06 -0.05 0.03 -0.04 -0.01 3 9 0.02 -0.02 0.16 -0.04 0.02 -0.21 -0.08 0.09 -0.10 4 8 -0.00 0.38 -0.09 -0.03 0.27 0.23 0.11 -0.03 -0.03 5 7 -0.03 -0.11 -0.11 0.06 -0.07 -0.20 -0.11 -0.10 -0.01 6 7 -0.04 -0.07 0.05 0.00 0.00 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.08 -0.08 -0.01 0.04 -0.17 -0.04 -0.13 0.01 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 0.10 0.11 -0.13 -0.05 -0.01 0.09 0.06 0.09 -0.00 11 6 0.02 0.08 -0.08 -0.00 -0.01 0.01 -0.01 0.07 0.02 12 6 0.00 -0.05 -0.04 -0.04 -0.04 0.04 0.14 0.07 -0.02 13 6 0.06 0.04 0.01 -0.05 -0.05 0.01 -0.03 0.24 0.07 14 6 -0.02 -0.08 0.05 0.01 -0.05 0.05 0.07 0.04 0.07 15 6 -0.04 -0.04 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.02 0.01 -0.03 0.09 0.02 17 6 0.03 0.03 0.01 -0.05 -0.02 0.02 -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 0.07 0.03 -0.05 -0.09 -0.02 0.09 -0.04 -0.06 0.03 20 6 0.04 -0.02 -0.04 -0.06 -0.01 0.09 -0.02 -0.21 0.03 21 6 0.02 -0.11 -0.05 0.11 -0.16 -0.10 -0.09 -0.04 -0.02 22 6 -0.02 0.01 0.03 -0.01 0.00 -0.00 -0.02 0.07 0.01 23 6 0.05 0.00 -0.03 -0.08 -0.01 0.06 -0.07 -0.12 0.01 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 0.05 0.02 0.08 -0.02 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 -0.06 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 0.01 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 -0.11 0.23 -0.11 0.02 -0.02 0.03 -0.03 0.10 0.02 33 1 -0.02 -0.02 0.13 -0.02 -0.14 0.09 0.11 0.28 -0.22 34 1 -0.14 -0.14 -0.13 -0.17 0.15 0.07 0.38 0.01 0.05 35 1 -0.03 -0.20 -0.03 0.09 -0.12 0.08 0.05 0.07 0.07 36 1 -0.03 -0.14 0.10 0.03 0.00 -0.02 0.09 -0.08 0.05 37 1 -0.02 -0.04 0.19 -0.08 -0.06 0.11 0.17 0.09 0.12 38 1 -0.13 0.38 0.09 -0.25 0.24 0.26 0.17 -0.03 -0.07 39 1 0.04 0.06 0.03 -0.07 0.00 0.01 -0.11 0.18 0.04 40 1 0.06 0.04 -0.06 -0.06 0.00 0.13 0.01 -0.09 0.07 41 1 0.08 -0.03 -0.05 -0.10 0.00 0.11 0.01 -0.34 0.00 42 1 0.02 -0.15 -0.07 0.19 -0.30 -0.12 -0.15 -0.02 -0.04 43 1 -0.01 0.05 0.03 -0.01 0.00 -0.00 -0.04 0.13 0.02 44 1 0.07 0.03 0.06 -0.07 0.14 0.12 0.18 0.00 0.04 45 1 -0.07 -0.00 -0.05 0.00 -0.00 0.00 0.00 -0.01 -0.00 46 1 0.04 0.05 -0.10 -0.00 0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 392.3777 407.2378 409.2275 Red. masses -- 6.4731 4.6729 3.0798 Frc consts -- 0.5872 0.4566 0.3039 IR Inten -- 0.5705 3.8465 0.4023 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -0.05 0.01 0.01 0.01 2 9 -0.01 0.00 0.06 -0.01 0.01 -0.00 0.00 -0.00 0.00 3 9 -0.06 0.00 -0.21 -0.03 -0.07 -0.04 0.01 0.02 0.01 4 8 0.24 0.06 -0.06 0.05 0.01 -0.03 -0.00 -0.01 0.00 5 7 -0.01 0.05 0.09 -0.02 -0.03 0.02 0.01 0.01 -0.00 6 7 0.00 0.08 0.08 0.05 -0.09 -0.02 -0.01 0.02 0.00 7 7 0.00 0.02 0.08 0.00 -0.06 0.02 0.00 0.02 -0.00 8 7 -0.05 0.05 -0.04 0.03 -0.01 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.13 0.01 -0.12 0.04 0.04 -0.00 -0.01 -0.01 -0.00 11 6 0.08 -0.04 -0.15 0.03 0.15 0.12 -0.01 -0.03 -0.03 12 6 0.03 0.00 -0.04 0.06 0.04 -0.04 -0.02 -0.01 0.01 13 6 0.06 -0.09 -0.00 0.05 -0.16 -0.03 -0.01 0.04 0.01 14 6 -0.07 -0.15 -0.13 -0.00 0.21 0.14 -0.00 -0.05 -0.04 15 6 0.02 -0.03 0.01 0.03 0.05 0.01 -0.01 -0.00 -0.00 16 6 0.02 -0.04 0.03 0.02 -0.08 -0.03 -0.00 0.02 0.01 17 6 -0.05 -0.09 0.04 0.02 -0.18 -0.02 -0.01 0.04 0.00 18 6 0.01 0.02 0.05 0.01 -0.04 0.01 -0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.10 -0.01 0.02 0.01 0.00 -0.00 0.00 20 6 -0.09 0.03 0.15 -0.04 0.15 0.06 0.01 -0.03 -0.01 21 6 -0.04 0.10 0.05 -0.02 -0.02 0.01 0.01 0.01 -0.00 22 6 0.04 -0.12 0.03 -0.06 0.06 0.04 0.02 -0.03 -0.01 23 6 -0.12 0.00 0.10 -0.06 0.10 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.03 -0.05 -0.02 0.00 -0.04 0.00 0.01 0.01 25 6 -0.02 -0.01 -0.02 0.04 -0.03 0.01 -0.01 0.01 -0.00 26 6 -0.05 0.00 -0.04 -0.03 -0.06 -0.05 0.04 -0.19 -0.06 27 6 -0.00 0.00 -0.07 -0.02 0.09 -0.02 -0.03 0.19 0.08 28 6 -0.03 -0.03 -0.00 -0.04 0.07 0.03 -0.03 0.19 0.07 29 6 0.02 0.00 -0.02 0.03 -0.05 -0.04 0.03 -0.19 -0.06 30 6 0.01 0.01 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 0.03 0.21 0.15 -0.01 -0.05 -0.04 33 1 0.02 0.06 -0.01 0.06 0.12 -0.18 -0.02 -0.04 0.06 34 1 0.05 -0.11 -0.08 0.22 0.01 0.01 -0.07 -0.01 -0.01 35 1 -0.12 -0.28 -0.26 0.00 0.25 0.17 -0.00 -0.06 -0.04 36 1 -0.14 -0.10 0.01 -0.00 0.25 0.13 -0.00 -0.06 -0.03 37 1 -0.13 -0.16 -0.09 -0.01 0.19 0.08 -0.00 -0.05 -0.02 38 1 0.20 0.05 -0.04 -0.00 -0.00 -0.07 0.01 -0.00 0.01 39 1 -0.11 -0.11 -0.02 0.02 -0.28 -0.06 -0.01 0.06 0.01 40 1 0.05 -0.01 0.19 0.02 -0.01 0.03 -0.00 0.00 -0.00 41 1 -0.13 0.07 0.17 -0.05 0.24 0.07 0.01 -0.06 -0.01 42 1 -0.06 0.17 0.07 -0.04 -0.01 0.00 0.01 0.00 0.00 43 1 0.05 -0.22 0.02 -0.11 0.14 0.08 0.02 0.00 -0.01 44 1 -0.01 -0.06 -0.08 0.07 -0.03 0.01 -0.02 0.01 -0.00 45 1 -0.08 -0.01 -0.05 -0.04 -0.16 -0.09 0.09 -0.43 -0.15 46 1 0.02 -0.01 -0.10 -0.02 0.18 -0.01 -0.07 0.38 0.16 47 1 -0.05 -0.06 0.02 -0.07 0.14 0.08 -0.06 0.40 0.13 48 1 0.06 -0.00 -0.02 0.06 -0.13 -0.07 0.06 -0.43 -0.15 31 32 33 A A A Frequencies -- 426.6542 444.4038 467.8996 Red. masses -- 2.6243 5.4411 5.4873 Frc consts -- 0.2815 0.6331 0.7078 IR Inten -- 2.1258 0.0319 0.3992 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.08 0.01 -0.03 0.03 0.03 0.00 2 9 0.01 -0.00 -0.05 0.03 0.02 -0.03 -0.01 -0.01 0.01 3 9 -0.05 -0.03 0.07 -0.01 0.02 0.03 0.02 -0.00 -0.02 4 8 -0.07 0.06 0.09 -0.07 -0.07 -0.02 0.02 0.02 -0.02 5 7 -0.05 -0.02 0.01 0.02 0.01 -0.02 -0.00 -0.01 0.00 6 7 0.01 0.04 0.02 0.20 -0.06 0.09 -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 -0.02 -0.00 -0.02 0.01 0.01 -0.01 0.00 9 7 -0.00 -0.01 -0.01 -0.04 -0.05 -0.04 0.04 -0.11 -0.03 10 6 0.01 -0.03 0.09 -0.01 -0.02 0.04 -0.00 0.03 -0.03 11 6 0.03 -0.08 -0.02 0.11 0.02 0.02 -0.07 0.02 0.03 12 6 0.18 0.09 0.00 -0.07 -0.03 0.05 -0.01 -0.00 -0.02 13 6 0.01 -0.02 0.03 -0.01 0.03 0.01 -0.00 0.02 -0.01 14 6 -0.00 -0.08 -0.05 -0.01 0.03 0.02 0.02 0.04 0.04 15 6 0.02 -0.04 -0.01 0.13 0.00 -0.02 -0.04 -0.06 -0.00 16 6 -0.03 -0.01 -0.03 -0.01 0.01 -0.01 0.01 0.03 0.01 17 6 0.03 -0.03 0.01 -0.01 0.12 0.02 0.00 -0.06 -0.02 18 6 0.00 0.02 0.02 0.10 0.00 0.16 -0.06 0.05 -0.06 19 6 -0.02 0.01 -0.07 -0.01 0.02 -0.02 0.01 -0.03 0.01 20 6 0.02 0.04 -0.04 0.02 -0.07 -0.03 -0.01 0.03 0.02 21 6 -0.05 0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.00 22 6 0.01 -0.07 0.01 0.02 -0.11 0.15 0.02 -0.10 -0.10 23 6 -0.02 0.03 -0.06 0.01 -0.06 -0.03 -0.00 0.03 0.03 24 6 -0.01 0.03 -0.00 -0.06 0.16 -0.09 -0.04 0.27 0.16 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 26 6 -0.01 -0.01 -0.01 -0.10 0.01 -0.10 0.03 0.03 0.06 27 6 -0.00 0.01 -0.02 -0.02 0.05 -0.17 0.00 0.01 0.09 28 6 -0.01 -0.01 -0.00 -0.06 -0.08 -0.02 0.06 -0.17 -0.06 29 6 0.01 -0.02 -0.01 0.06 -0.04 -0.11 0.01 -0.19 -0.02 30 6 -0.00 0.01 0.01 -0.02 0.04 0.04 -0.01 0.08 0.02 31 6 -0.00 0.03 0.02 0.01 0.08 0.17 -0.07 0.31 0.04 32 1 0.05 -0.11 -0.02 0.17 -0.00 0.07 -0.10 0.05 0.02 33 1 0.18 0.27 -0.44 -0.07 -0.10 0.24 -0.01 -0.01 0.01 34 1 0.58 0.20 0.21 -0.26 -0.03 -0.03 -0.03 -0.03 -0.03 35 1 0.00 -0.10 -0.06 -0.04 -0.02 -0.03 0.04 0.11 0.10 36 1 -0.02 -0.04 -0.03 -0.05 0.10 0.10 0.06 -0.02 -0.03 37 1 -0.04 -0.09 -0.05 -0.06 -0.00 -0.01 0.08 0.07 0.04 38 1 -0.18 0.04 0.10 -0.01 -0.06 -0.03 0.02 0.02 -0.02 39 1 0.05 -0.06 0.02 -0.02 0.21 0.05 0.01 -0.14 -0.05 40 1 -0.05 -0.00 -0.10 -0.03 0.10 -0.01 0.04 -0.11 0.01 41 1 0.08 0.06 -0.06 0.05 -0.09 -0.04 -0.04 0.02 0.03 42 1 -0.08 0.04 -0.01 0.04 -0.04 -0.01 -0.00 -0.01 -0.00 43 1 0.01 -0.12 0.01 -0.10 -0.15 0.25 0.08 -0.08 -0.15 44 1 0.07 0.01 -0.01 -0.04 0.02 0.02 0.01 -0.01 0.00 45 1 -0.02 -0.03 -0.02 -0.20 -0.08 -0.14 0.11 -0.13 0.00 46 1 0.00 -0.00 -0.03 0.02 -0.01 -0.24 0.02 -0.15 0.05 47 1 -0.01 -0.03 -0.00 -0.07 -0.21 -0.01 0.12 -0.41 -0.17 48 1 0.02 -0.05 -0.02 0.18 -0.13 -0.13 0.01 -0.45 -0.11 34 35 36 A A A Frequencies -- 484.7141 520.7449 532.2623 Red. masses -- 3.2115 6.7725 5.1493 Frc consts -- 0.4446 1.0821 0.8595 IR Inten -- 5.4094 3.2161 17.4374 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.23 0.00 -0.03 0.13 3 9 0.00 -0.02 0.00 -0.19 -0.04 0.02 0.17 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 0.05 7 7 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.00 0.03 8 7 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.01 0.03 0.03 -0.04 -0.18 -0.03 -0.08 11 6 -0.00 0.00 -0.04 0.01 0.04 -0.03 -0.09 0.02 -0.04 12 6 -0.03 -0.00 0.04 -0.04 -0.02 -0.01 0.00 -0.03 -0.15 13 6 -0.04 0.20 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 -0.02 15 6 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.22 0.04 0.02 -0.05 0.19 -0.04 -0.01 0.11 17 6 0.03 -0.18 -0.03 -0.06 -0.04 0.13 -0.11 0.01 -0.14 18 6 0.03 -0.00 0.03 -0.01 -0.01 -0.02 0.06 -0.04 0.05 19 6 0.02 -0.15 -0.03 0.03 0.05 -0.21 -0.01 -0.02 0.06 20 6 -0.01 0.10 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 0.03 0.06 23 6 -0.02 0.11 0.02 -0.07 0.04 -0.26 0.12 0.02 0.01 24 6 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.02 0.02 -0.02 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 0.02 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 -0.00 0.01 0.01 0.03 -0.04 28 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.04 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 31 6 0.01 -0.03 0.02 -0.00 0.02 -0.01 -0.01 0.00 0.07 32 1 0.01 -0.02 -0.04 -0.01 0.06 -0.03 -0.04 -0.01 -0.02 33 1 -0.03 -0.03 0.17 -0.05 -0.05 0.15 0.04 -0.04 -0.60 34 1 -0.14 -0.01 -0.01 -0.17 -0.08 -0.09 0.38 0.05 0.03 35 1 0.01 -0.08 -0.05 -0.01 -0.03 -0.03 0.02 -0.02 0.01 36 1 0.01 -0.07 -0.02 -0.01 -0.01 0.02 0.02 -0.05 -0.07 37 1 0.01 -0.02 0.03 -0.00 0.02 0.04 -0.00 0.01 0.04 38 1 -0.10 -0.06 -0.12 0.16 0.02 -0.01 0.03 0.02 0.07 39 1 0.11 -0.57 -0.10 0.07 -0.03 0.25 -0.04 0.00 -0.07 40 1 0.08 -0.57 -0.12 -0.19 0.07 -0.40 -0.15 -0.03 -0.07 41 1 0.01 0.00 -0.01 0.27 0.12 -0.33 -0.26 -0.03 -0.08 42 1 0.00 -0.04 -0.02 0.01 -0.00 0.01 0.00 0.05 0.03 43 1 -0.01 -0.00 0.05 0.01 0.03 -0.03 -0.04 0.09 0.11 44 1 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.03 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 0.00 0.02 -0.03 47 1 -0.01 0.02 0.01 -0.00 -0.02 -0.00 0.03 -0.01 -0.03 48 1 0.02 0.04 -0.00 -0.01 -0.02 0.01 0.05 0.01 -0.04 37 38 39 A A A Frequencies -- 541.9308 569.0525 571.6077 Red. masses -- 8.8151 5.4979 4.9753 Frc consts -- 1.5253 1.0489 0.9578 IR Inten -- 9.1525 5.2929 6.1378 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 -0.02 0.03 0.00 -0.02 0.00 2 9 -0.00 -0.00 0.01 0.00 0.01 -0.03 0.00 0.01 -0.03 3 9 0.02 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.01 4 8 0.01 0.00 0.01 0.00 -0.01 -0.00 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 0.04 0.00 0.03 -0.02 0.02 -0.02 0.02 0.01 0.02 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 0.27 0.11 -0.15 -0.04 -0.06 -0.11 0.07 -0.10 0.03 10 6 -0.02 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 11 6 0.01 0.00 -0.01 0.00 0.01 -0.03 0.03 0.02 -0.04 12 6 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 0.01 13 6 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.01 14 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.02 -0.03 15 6 0.01 0.03 -0.02 -0.02 0.06 0.00 -0.00 0.10 0.01 16 6 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.03 -0.01 -0.01 17 6 -0.01 0.00 -0.02 0.03 -0.00 0.03 0.02 0.00 0.02 18 6 -0.08 -0.05 0.11 0.01 -0.06 -0.04 0.02 -0.08 0.00 19 6 -0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.03 -0.00 0.01 20 6 -0.01 0.00 -0.01 0.03 0.00 0.02 0.02 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.00 0.13 -0.03 0.06 -0.02 -0.01 0.06 0.04 23 6 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.24 -0.08 0.11 0.07 -0.14 0.03 -0.03 -0.12 -0.11 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.26 -0.05 0.00 0.03 0.05 0.09 -0.06 0.08 -0.04 27 6 -0.16 -0.09 0.15 0.03 0.07 0.09 -0.07 0.09 -0.02 28 6 -0.26 -0.03 -0.04 -0.07 -0.01 -0.14 0.06 -0.06 0.09 29 6 -0.12 -0.07 0.15 -0.05 -0.00 -0.16 0.05 -0.08 0.12 30 6 0.08 0.04 -0.05 -0.03 -0.16 -0.16 0.09 -0.22 0.02 31 6 0.30 0.06 -0.05 0.12 0.15 0.41 -0.17 0.32 -0.18 32 1 0.03 -0.00 0.01 0.00 0.00 -0.03 0.05 0.00 -0.04 33 1 0.00 -0.00 -0.06 -0.00 0.01 0.05 -0.00 0.01 0.00 34 1 0.03 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 35 1 -0.01 -0.02 -0.02 -0.00 -0.06 -0.04 -0.02 -0.10 -0.08 36 1 -0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.03 -0.01 0.02 37 1 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.04 -0.02 0.01 38 1 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.04 -0.03 -0.04 39 1 -0.00 -0.00 -0.01 0.03 0.00 0.03 0.02 0.00 0.02 40 1 -0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.04 0.01 -0.00 41 1 -0.03 -0.01 -0.01 0.06 0.01 0.02 0.03 0.00 0.01 42 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.04 0.02 0.14 0.00 0.07 -0.05 -0.03 0.08 0.05 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.15 -0.05 0.00 0.11 0.37 0.21 -0.23 0.37 0.07 46 1 -0.12 -0.06 0.08 -0.08 0.29 0.28 -0.06 0.43 -0.02 47 1 -0.37 -0.11 0.13 -0.05 0.30 -0.15 -0.05 0.17 0.30 48 1 -0.34 -0.10 0.13 -0.20 0.22 -0.08 0.10 0.20 0.22 40 41 42 A A A Frequencies -- 588.4438 606.0220 619.8522 Red. masses -- 4.9598 3.2271 5.6549 Frc consts -- 1.0119 0.6983 1.2801 IR Inten -- 2.2499 15.2481 1.1105 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.07 -0.02 -0.04 0.07 -0.06 -0.03 0.09 2 9 0.03 0.04 -0.13 -0.03 -0.01 0.07 0.01 -0.06 -0.02 3 9 0.02 -0.02 0.08 0.00 0.01 -0.05 -0.00 0.06 0.02 4 8 0.08 -0.04 0.00 -0.05 -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 -0.05 0.02 -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 0.01 0.03 0.00 0.02 0.01 -0.01 0.04 0.01 -0.01 10 6 -0.04 0.04 -0.02 0.00 0.01 0.07 0.02 -0.11 -0.03 11 6 0.02 0.12 -0.14 0.08 0.04 -0.06 0.17 -0.03 0.06 12 6 -0.02 0.01 -0.02 0.03 0.06 0.12 -0.02 -0.09 -0.10 13 6 -0.07 -0.04 0.08 0.04 0.02 -0.05 0.01 -0.08 -0.01 14 6 -0.01 -0.04 -0.07 0.00 -0.03 -0.05 0.01 0.05 0.05 15 6 -0.04 0.23 -0.01 0.01 0.17 -0.02 0.11 0.04 -0.02 16 6 -0.17 -0.09 -0.03 0.13 -0.04 -0.01 -0.07 0.33 0.07 17 6 0.12 -0.00 0.09 -0.08 0.01 -0.06 0.00 -0.02 -0.00 18 6 0.01 -0.08 -0.04 0.01 -0.06 -0.05 -0.01 0.01 -0.07 19 6 -0.19 -0.02 0.03 0.12 0.04 -0.02 -0.02 0.00 0.01 20 6 0.13 0.01 0.06 -0.09 -0.01 -0.04 -0.01 0.07 0.01 21 6 0.00 -0.01 0.01 -0.01 -0.03 -0.02 0.02 0.05 0.03 22 6 -0.01 0.03 -0.03 -0.03 0.02 -0.04 -0.05 0.00 -0.09 23 6 0.03 0.03 -0.01 -0.01 0.01 0.02 0.06 -0.29 -0.06 24 6 -0.02 0.08 0.04 -0.02 0.03 0.02 -0.01 -0.01 0.02 25 6 0.01 -0.01 0.00 0.02 0.01 0.02 -0.02 0.00 -0.01 26 6 -0.01 0.00 0.01 -0.03 0.01 0.02 -0.05 -0.02 0.04 27 6 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.01 -0.01 0.03 28 6 -0.01 -0.02 -0.01 -0.03 -0.02 -0.00 -0.06 -0.01 0.00 29 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.00 0.00 30 6 -0.02 0.10 0.03 -0.01 0.04 0.01 -0.00 0.00 -0.01 31 6 0.03 -0.07 -0.03 0.02 -0.01 -0.02 0.02 0.02 -0.04 32 1 0.05 0.08 -0.15 0.13 -0.02 -0.05 0.21 -0.02 0.11 33 1 -0.02 0.01 0.01 0.03 0.06 0.10 -0.01 -0.07 -0.24 34 1 -0.03 -0.01 -0.03 0.01 0.12 0.14 0.10 -0.07 -0.05 35 1 -0.01 -0.26 -0.19 -0.03 -0.18 -0.15 -0.06 0.05 -0.01 36 1 -0.04 -0.10 0.02 -0.05 -0.01 0.05 -0.08 0.24 0.17 37 1 -0.07 0.00 0.15 -0.07 -0.04 0.04 -0.10 -0.05 -0.12 38 1 0.19 -0.02 -0.04 -0.55 -0.19 -0.36 -0.16 0.02 0.06 39 1 0.18 0.01 0.16 -0.15 -0.02 -0.14 -0.01 0.06 0.02 40 1 -0.30 0.03 -0.06 0.19 0.08 0.06 -0.03 -0.01 -0.01 41 1 0.21 0.02 0.03 -0.14 -0.07 -0.02 -0.08 0.47 0.09 42 1 0.01 -0.01 0.01 -0.04 -0.07 -0.05 0.07 0.14 0.09 43 1 -0.02 0.29 -0.03 -0.01 0.22 -0.06 0.03 0.06 -0.15 44 1 0.00 -0.01 0.00 0.03 0.03 0.04 -0.02 -0.01 -0.03 45 1 0.02 -0.20 -0.06 -0.01 -0.09 -0.01 -0.03 -0.03 0.04 46 1 0.03 -0.18 -0.05 0.01 -0.07 -0.01 0.00 -0.01 0.03 47 1 0.02 -0.22 -0.08 -0.02 -0.12 -0.03 -0.07 -0.03 0.01 48 1 0.01 -0.19 -0.06 -0.01 -0.10 -0.03 -0.05 -0.01 -0.00 43 44 45 A A A Frequencies -- 632.2442 640.2441 650.8347 Red. masses -- 5.4501 2.1440 1.6494 Frc consts -- 1.2836 0.5178 0.4116 IR Inten -- 3.2911 41.6673 46.2320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.00 0.12 -0.01 -0.02 0.01 0.00 -0.00 0.02 2 9 0.01 0.03 0.00 -0.02 0.01 0.02 -0.00 -0.01 0.02 3 9 0.11 -0.02 0.02 -0.04 -0.02 -0.02 0.02 0.01 -0.00 4 8 0.03 -0.01 -0.01 -0.05 0.02 0.01 -0.05 -0.03 -0.02 5 7 0.01 0.01 0.01 -0.04 -0.04 -0.04 0.01 0.02 0.00 6 7 0.06 0.05 -0.13 0.01 0.01 -0.03 0.01 0.01 -0.01 7 7 -0.01 -0.02 -0.01 0.03 0.04 0.03 -0.02 -0.03 -0.03 8 7 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.03 0.01 0.03 9 7 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.01 0.03 0.00 -0.01 -0.06 0.00 -0.00 0.05 0.04 11 6 0.14 0.05 0.01 0.04 -0.06 0.04 -0.00 0.02 -0.03 12 6 0.00 0.02 0.01 -0.01 -0.04 -0.06 0.02 0.07 0.07 13 6 -0.11 0.03 -0.00 0.03 0.02 -0.01 -0.02 0.01 -0.02 14 6 0.03 0.04 0.06 -0.00 -0.01 -0.00 0.00 -0.02 -0.02 15 6 0.17 -0.20 -0.11 0.01 0.11 0.02 0.01 -0.01 -0.03 16 6 -0.08 -0.13 0.01 0.05 0.01 -0.01 0.00 -0.00 0.00 17 6 -0.07 0.06 -0.04 0.01 0.04 0.00 -0.02 -0.07 -0.06 18 6 -0.03 0.15 -0.03 0.02 -0.07 -0.02 0.00 0.00 0.00 19 6 -0.09 -0.07 0.03 0.06 -0.04 -0.02 -0.00 0.03 0.02 20 6 -0.03 -0.07 -0.10 0.01 -0.07 0.01 -0.04 0.05 -0.02 21 6 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.02 -0.04 -0.02 22 6 -0.04 -0.04 -0.08 -0.01 0.02 -0.01 0.00 0.00 0.00 23 6 0.02 0.22 0.04 -0.05 0.14 0.04 0.03 -0.09 -0.01 24 6 -0.00 -0.04 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 25 6 0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.00 -0.01 -0.00 26 6 -0.05 -0.07 0.05 -0.02 0.01 0.01 -0.01 -0.00 0.00 27 6 0.02 -0.03 0.02 -0.00 0.01 0.01 0.00 0.00 0.00 28 6 -0.09 0.01 0.01 -0.01 -0.02 -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 -0.00 -0.00 31 6 0.01 0.04 -0.05 0.00 0.00 -0.01 -0.00 0.00 -0.01 32 1 0.19 0.04 0.05 0.07 -0.08 0.07 0.01 -0.01 -0.03 33 1 0.00 0.01 0.07 -0.01 -0.01 -0.12 0.02 0.08 0.14 34 1 -0.04 -0.00 -0.02 0.07 -0.02 -0.02 -0.02 0.08 0.05 35 1 -0.01 -0.03 -0.01 -0.02 0.04 0.01 0.02 -0.07 -0.04 36 1 -0.02 0.09 0.14 -0.03 0.10 0.03 0.01 -0.06 -0.02 37 1 -0.02 0.02 0.05 -0.04 -0.06 -0.12 0.00 0.00 0.06 38 1 0.10 0.00 -0.02 0.58 0.16 0.50 0.77 0.13 0.42 39 1 -0.01 -0.03 -0.02 0.01 0.02 0.00 -0.01 0.03 -0.01 40 1 -0.20 -0.21 -0.11 0.16 -0.21 0.00 -0.02 0.13 0.03 41 1 -0.07 -0.42 -0.13 0.06 -0.27 -0.03 -0.13 0.23 0.03 42 1 -0.03 -0.04 -0.03 0.08 0.09 0.08 -0.05 -0.11 -0.07 43 1 0.12 -0.33 -0.21 -0.04 0.19 0.01 0.01 -0.01 -0.01 44 1 0.01 -0.00 0.01 -0.05 -0.03 -0.04 -0.02 -0.01 0.00 45 1 -0.05 0.06 0.09 -0.01 -0.04 -0.01 -0.01 -0.00 0.01 46 1 0.01 0.06 0.06 0.01 -0.03 -0.01 0.00 -0.00 -0.00 47 1 -0.12 0.14 0.07 -0.01 -0.08 -0.02 -0.01 0.00 0.01 48 1 -0.08 0.14 0.04 0.01 -0.06 -0.02 -0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 660.4724 678.4134 695.5028 Red. masses -- 7.3494 3.6910 3.9333 Frc consts -- 1.8889 1.0009 1.1210 IR Inten -- 0.4947 15.3390 4.3424 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.00 0.00 0.02 0.03 -0.02 -0.02 -0.03 0.07 5 7 0.00 0.00 0.00 0.17 0.13 0.16 -0.00 0.01 0.00 6 7 0.01 -0.04 0.07 -0.01 0.03 0.00 0.06 -0.16 -0.05 7 7 -0.00 -0.00 -0.00 -0.10 -0.04 -0.06 0.06 0.04 0.04 8 7 -0.00 -0.00 -0.00 0.09 0.15 0.09 0.09 0.06 0.07 9 7 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.01 0.01 -0.05 -0.04 -0.09 -0.00 -0.01 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 0.04 -0.08 -0.02 -0.07 -0.01 -0.08 13 6 0.01 0.01 0.00 0.00 -0.04 -0.00 0.04 0.00 -0.01 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.04 0.03 0.04 0.01 0.03 0.03 -0.02 0.09 -0.05 16 6 0.01 -0.01 -0.01 -0.02 0.05 0.01 0.06 0.02 -0.01 17 6 0.02 -0.00 0.01 0.01 0.03 0.01 0.07 0.01 0.02 18 6 0.00 -0.00 0.04 0.01 -0.07 -0.02 -0.05 0.24 0.06 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.02 0.02 -0.03 -0.00 0.06 -0.00 0.06 21 6 -0.00 -0.00 -0.00 -0.15 -0.09 -0.13 -0.04 -0.05 -0.03 22 6 0.02 -0.02 0.06 -0.01 0.01 -0.00 0.01 -0.04 -0.00 23 6 -0.01 -0.01 -0.00 -0.01 0.04 0.00 -0.04 -0.01 0.00 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 0.00 -0.05 -0.00 -0.04 -0.06 -0.08 -0.06 26 6 -0.15 -0.12 0.27 -0.00 0.02 0.01 0.02 -0.08 -0.04 27 6 0.36 0.05 0.04 -0.00 0.02 0.00 0.00 -0.07 -0.02 28 6 -0.30 -0.05 -0.01 0.00 -0.01 -0.00 -0.01 0.05 0.02 29 6 0.19 0.13 -0.25 0.00 -0.01 -0.01 -0.02 0.05 0.03 30 6 -0.03 0.01 -0.07 -0.00 0.02 0.01 0.01 -0.08 -0.03 31 6 -0.14 0.06 -0.22 0.00 -0.00 -0.00 0.00 0.01 0.01 32 1 -0.06 -0.00 -0.03 0.02 -0.04 0.06 -0.00 0.02 -0.05 33 1 -0.00 -0.01 -0.02 0.06 -0.22 -0.01 -0.05 -0.04 -0.25 34 1 0.00 -0.00 -0.00 0.02 -0.11 -0.04 0.08 0.03 -0.00 35 1 0.00 -0.00 -0.00 -0.03 0.09 0.04 0.03 -0.09 -0.04 36 1 0.00 -0.04 -0.03 -0.02 0.10 0.03 0.02 -0.09 -0.04 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.13 0.00 0.05 0.14 38 1 -0.08 -0.02 -0.05 -0.04 0.04 0.07 0.01 -0.03 0.03 39 1 0.01 -0.01 0.00 0.02 0.03 0.02 0.05 0.01 0.00 40 1 0.02 0.04 0.02 -0.01 -0.13 -0.03 0.17 0.00 0.06 41 1 0.03 0.02 0.01 0.04 -0.07 -0.01 0.12 0.01 0.04 42 1 -0.00 -0.00 -0.00 -0.49 -0.36 -0.41 -0.13 -0.15 -0.12 43 1 -0.07 0.01 0.13 -0.04 0.17 0.02 0.11 -0.47 -0.08 44 1 0.00 0.00 0.00 -0.14 -0.11 -0.14 -0.22 -0.23 -0.20 45 1 -0.07 -0.11 0.28 -0.00 -0.03 -0.01 -0.00 0.06 0.02 46 1 0.34 0.03 0.08 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 -0.04 0.26 0.10 48 1 0.13 0.12 -0.25 0.01 -0.06 -0.02 -0.05 0.23 0.10 49 50 51 A A A Frequencies -- 703.4278 721.3525 726.8865 Red. masses -- 3.9891 5.2133 3.7314 Frc consts -- 1.1630 1.5983 1.1616 IR Inten -- 24.9288 7.7903 0.8255 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 0.00 -0.08 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.01 0.01 -0.00 -0.03 0.00 0.02 0.01 3 9 0.03 0.01 0.01 0.10 0.01 0.02 -0.00 0.00 0.00 4 8 0.01 -0.00 -0.01 0.01 0.02 -0.08 0.01 0.04 -0.02 5 7 -0.11 -0.08 -0.09 -0.03 -0.04 -0.03 0.01 -0.03 0.00 6 7 -0.03 0.08 0.03 -0.06 -0.16 0.04 0.03 -0.00 -0.04 7 7 0.18 0.14 0.13 0.02 0.03 0.01 -0.02 0.03 0.01 8 7 0.13 0.09 0.11 0.00 0.02 0.01 -0.02 0.03 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 10 6 0.04 0.02 0.02 0.14 -0.03 0.03 0.01 -0.03 -0.02 11 6 0.01 -0.00 0.01 0.11 -0.07 0.04 0.00 -0.11 0.08 12 6 -0.02 0.06 0.02 0.09 0.05 0.14 0.04 -0.10 -0.03 13 6 -0.02 0.03 0.01 -0.00 -0.12 0.00 -0.05 0.27 0.05 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 0.02 15 6 0.02 -0.08 0.01 -0.08 0.18 0.18 0.02 0.07 0.01 16 6 -0.02 -0.04 -0.00 -0.08 0.08 0.03 0.03 -0.22 -0.04 17 6 -0.03 -0.02 -0.00 -0.12 0.01 0.02 0.02 -0.08 -0.02 18 6 0.02 -0.11 -0.02 -0.08 0.13 0.00 0.01 0.03 -0.00 19 6 -0.02 0.01 0.01 -0.06 -0.04 0.00 -0.02 0.06 0.02 20 6 -0.03 0.02 -0.02 -0.09 -0.05 -0.09 -0.02 0.11 0.02 21 6 -0.02 -0.05 -0.01 0.01 0.00 -0.01 -0.00 0.03 -0.01 22 6 -0.00 0.02 0.00 0.02 -0.08 -0.03 0.01 -0.07 -0.02 23 6 0.02 -0.02 -0.01 0.03 0.05 0.00 0.02 -0.10 -0.02 24 6 0.01 -0.03 -0.01 -0.02 0.08 0.04 -0.00 0.07 0.02 25 6 -0.13 -0.16 -0.12 -0.03 -0.00 -0.01 -0.02 0.02 -0.01 26 6 -0.01 0.04 0.02 0.04 -0.07 -0.03 0.00 -0.04 -0.00 27 6 -0.00 0.04 0.01 0.03 -0.08 -0.01 -0.01 -0.05 -0.02 28 6 0.00 -0.03 -0.01 0.02 0.07 0.01 -0.01 0.04 0.02 29 6 0.01 -0.03 -0.01 -0.00 0.06 0.02 -0.02 0.04 0.02 30 6 -0.01 0.04 0.02 0.02 -0.11 -0.04 0.01 -0.08 -0.03 31 6 -0.00 -0.01 -0.01 -0.01 0.02 0.03 0.01 0.03 0.00 32 1 -0.01 0.01 -0.01 0.02 -0.05 -0.03 0.04 -0.07 0.13 33 1 -0.06 0.18 0.08 0.04 0.16 0.36 0.04 -0.10 0.04 34 1 -0.05 0.06 0.01 -0.08 0.03 0.07 -0.02 -0.15 -0.07 35 1 0.00 0.00 0.00 -0.10 -0.03 -0.12 -0.02 0.17 0.10 36 1 0.00 -0.00 0.01 -0.11 0.18 0.16 0.00 0.11 -0.02 37 1 0.01 0.00 -0.00 -0.10 -0.13 -0.20 0.01 -0.08 -0.21 38 1 -0.19 -0.05 -0.17 0.02 0.03 0.02 -0.09 0.03 0.02 39 1 -0.03 -0.07 -0.02 -0.14 0.12 0.05 0.07 -0.36 -0.06 40 1 -0.07 0.06 -0.01 -0.14 -0.18 -0.12 -0.09 0.37 0.07 41 1 -0.05 -0.00 -0.02 -0.15 -0.01 -0.06 0.01 -0.06 -0.01 42 1 -0.06 -0.12 -0.07 0.02 0.02 0.01 -0.03 0.06 -0.01 43 1 -0.04 0.18 0.03 -0.06 0.19 0.03 -0.09 0.45 0.06 44 1 -0.44 -0.44 -0.37 -0.07 -0.04 -0.05 -0.01 0.01 -0.02 45 1 -0.00 -0.02 -0.00 0.06 -0.06 -0.03 -0.01 -0.11 -0.03 46 1 0.00 0.01 0.00 0.03 -0.08 -0.01 -0.01 -0.08 -0.02 47 1 0.02 -0.13 -0.05 0.01 0.23 0.05 -0.03 0.11 0.05 48 1 0.03 -0.12 -0.05 -0.04 0.22 0.08 -0.04 0.14 0.05 52 53 54 A A A Frequencies -- 735.3491 759.0960 776.3911 Red. masses -- 1.9731 7.1374 2.6383 Frc consts -- 0.6286 2.4232 0.9370 IR Inten -- 26.9087 0.8919 31.9058 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 0.01 0.00 0.02 -0.01 -0.00 0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 -0.00 0.00 -0.01 3 9 -0.02 -0.00 -0.00 0.18 0.03 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.01 0.02 0.00 -0.01 0.05 0.00 0.01 -0.00 5 7 -0.00 0.02 0.00 0.02 0.01 0.02 -0.00 0.02 0.00 6 7 -0.00 0.07 0.01 0.02 0.03 -0.01 0.02 -0.05 -0.00 7 7 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.02 -0.00 10 6 -0.03 0.03 0.00 -0.04 0.00 -0.02 -0.01 0.01 -0.00 11 6 -0.04 0.04 -0.02 -0.07 0.04 -0.03 -0.00 -0.02 0.01 12 6 -0.04 0.04 -0.02 -0.03 -0.06 -0.07 -0.03 0.04 -0.02 13 6 0.01 -0.07 -0.02 0.03 -0.01 0.18 0.00 -0.00 0.00 14 6 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.01 15 6 0.01 -0.08 -0.05 0.00 -0.03 -0.07 -0.00 0.02 0.01 16 6 0.00 0.05 0.01 0.08 0.01 -0.05 0.00 0.00 -0.00 17 6 0.02 0.02 -0.01 -0.31 -0.14 0.39 -0.01 -0.00 0.01 18 6 0.02 -0.04 -0.00 0.02 -0.02 0.01 -0.02 0.18 0.03 19 6 0.01 -0.01 -0.00 0.18 0.06 -0.14 0.01 0.00 -0.00 20 6 0.02 -0.03 0.01 -0.16 -0.02 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 22 6 0.03 -0.10 -0.01 0.00 -0.00 0.02 0.04 -0.15 -0.04 23 6 -0.01 0.02 0.01 0.04 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.01 0.09 0.03 -0.00 0.01 0.00 0.04 -0.15 -0.06 25 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 26 6 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.04 27 6 0.01 -0.05 -0.02 -0.00 -0.00 -0.01 -0.03 0.04 0.00 28 6 -0.01 0.05 0.02 -0.01 0.00 0.00 0.02 -0.08 -0.01 29 6 -0.01 0.05 0.02 0.00 0.01 0.00 -0.01 -0.08 -0.04 30 6 0.02 -0.11 -0.04 0.00 -0.01 -0.00 -0.03 0.14 0.05 31 6 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.02 -0.04 -0.02 32 1 -0.03 0.04 -0.02 -0.03 0.04 -0.01 0.00 -0.01 0.02 33 1 -0.03 0.03 -0.07 -0.01 -0.12 -0.13 -0.03 0.04 -0.02 34 1 0.00 0.06 0.00 0.03 -0.07 -0.06 -0.03 0.05 -0.02 35 1 0.04 -0.01 0.03 0.05 0.00 0.05 0.00 0.02 0.01 36 1 0.04 -0.09 -0.06 0.05 -0.10 -0.08 0.00 -0.00 -0.02 37 1 0.04 0.06 0.10 0.05 0.07 0.12 0.01 -0.01 -0.03 38 1 0.00 -0.02 -0.04 0.14 0.02 0.10 0.00 0.00 -0.01 39 1 0.01 0.10 0.01 -0.30 -0.11 0.42 -0.00 -0.00 0.01 40 1 0.04 -0.09 -0.00 0.25 0.07 -0.09 0.01 -0.00 -0.00 41 1 0.02 0.03 0.02 0.08 0.05 -0.07 0.01 0.00 0.00 42 1 0.01 -0.03 0.01 -0.02 0.01 -0.01 0.00 -0.03 0.00 43 1 -0.17 0.83 0.14 -0.00 0.03 0.02 -0.16 0.71 0.12 44 1 0.01 -0.01 0.01 0.01 0.02 0.01 0.02 -0.00 0.01 45 1 0.02 -0.20 -0.07 -0.00 -0.03 -0.01 -0.08 0.34 0.16 46 1 0.02 -0.13 -0.05 0.01 -0.02 -0.02 -0.10 0.34 0.14 47 1 -0.02 0.09 0.04 -0.01 -0.00 0.00 0.02 -0.01 0.00 48 1 -0.03 0.14 0.05 0.00 0.00 0.00 -0.01 -0.00 -0.01 55 56 57 A A A Frequencies -- 784.2674 787.2116 788.8984 Red. masses -- 4.9329 4.4386 3.6189 Frc consts -- 1.7877 1.6206 1.3270 IR Inten -- 0.7711 1.6837 19.3833 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 -0.00 -0.00 -0.01 0.04 -0.02 0.01 -0.06 2 9 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 4 8 0.03 0.04 -0.04 0.00 -0.01 -0.03 -0.04 -0.05 0.08 5 7 -0.01 0.07 0.01 -0.00 -0.13 -0.03 0.02 -0.03 0.01 6 7 0.03 -0.01 0.05 0.06 0.00 -0.02 -0.08 -0.02 0.14 7 7 0.02 -0.06 -0.00 -0.02 0.09 0.01 -0.02 0.02 -0.00 8 7 0.04 -0.06 0.01 -0.05 0.09 -0.01 -0.02 0.03 -0.01 9 7 0.13 0.04 -0.06 0.06 0.02 -0.03 0.05 0.02 -0.03 10 6 -0.01 0.03 -0.01 0.04 -0.02 0.00 -0.02 -0.02 0.02 11 6 -0.06 -0.11 0.09 -0.19 0.04 -0.05 0.16 0.15 -0.11 12 6 -0.10 0.17 -0.05 0.20 -0.20 0.17 0.02 -0.12 -0.03 13 6 0.01 -0.02 0.01 0.01 -0.07 -0.02 -0.01 0.05 0.01 14 6 -0.01 -0.07 -0.04 -0.04 0.04 0.02 0.03 0.07 0.02 15 6 -0.00 0.05 0.05 -0.03 0.03 -0.12 -0.02 -0.12 0.16 16 6 -0.00 0.01 0.00 -0.02 0.04 0.01 0.02 -0.02 -0.01 17 6 -0.01 -0.01 0.03 0.01 0.00 -0.03 0.01 0.00 -0.01 18 6 0.13 -0.01 -0.05 0.07 0.04 0.02 0.01 0.02 -0.07 19 6 -0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.00 20 6 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.00 0.02 0.01 21 6 -0.01 -0.04 0.04 0.01 0.05 -0.07 0.00 0.02 -0.02 22 6 0.03 0.08 -0.06 0.02 -0.01 0.01 0.02 0.00 -0.09 23 6 0.00 0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.02 0.00 24 6 0.12 0.08 -0.05 0.07 0.00 -0.04 0.06 0.02 -0.03 25 6 0.05 -0.05 0.02 -0.08 0.06 -0.02 -0.02 0.02 -0.01 26 6 0.01 -0.08 0.20 0.00 -0.03 0.10 0.02 -0.03 0.10 27 6 -0.16 0.01 -0.12 -0.08 0.01 -0.07 -0.07 0.01 -0.04 28 6 0.00 -0.03 0.16 0.00 -0.04 0.07 0.02 -0.02 0.07 29 6 -0.12 0.03 -0.09 -0.05 -0.00 -0.06 -0.06 0.01 -0.05 30 6 -0.06 -0.06 0.02 -0.04 0.00 0.02 -0.03 -0.02 0.01 31 6 0.09 0.04 -0.04 0.04 0.01 -0.03 0.04 0.02 -0.01 32 1 -0.05 -0.06 0.12 -0.17 0.15 0.03 0.05 -0.01 -0.29 33 1 -0.11 0.18 -0.01 0.19 -0.16 0.25 0.04 -0.16 -0.15 34 1 -0.12 0.20 -0.05 0.11 -0.24 0.12 0.10 -0.12 0.00 35 1 0.01 0.16 0.11 0.10 0.15 0.21 -0.07 -0.35 -0.31 36 1 0.04 -0.02 -0.17 0.12 -0.19 -0.26 -0.13 0.07 0.36 37 1 0.06 -0.11 -0.25 0.13 0.14 0.16 -0.16 0.08 0.30 38 1 -0.08 0.02 -0.07 -0.01 -0.01 0.00 0.13 -0.03 0.10 39 1 -0.01 0.02 0.04 -0.04 0.20 0.00 0.03 -0.11 -0.03 40 1 -0.00 -0.02 -0.02 -0.03 -0.08 -0.02 0.04 0.06 0.03 41 1 0.02 0.03 0.00 -0.06 0.18 0.03 0.01 -0.11 -0.02 42 1 0.01 -0.11 0.02 0.02 0.18 -0.01 -0.02 0.04 -0.02 43 1 0.07 -0.35 -0.09 -0.01 0.03 0.04 -0.04 0.10 -0.04 44 1 0.05 -0.03 0.04 -0.09 0.02 -0.07 -0.01 0.02 -0.01 45 1 -0.18 -0.20 0.15 -0.11 -0.01 0.11 -0.05 -0.09 0.08 46 1 -0.27 -0.18 0.04 -0.14 0.02 0.03 -0.13 -0.07 0.05 47 1 0.07 -0.02 0.06 0.03 -0.00 0.04 0.07 -0.01 0.00 48 1 -0.01 0.02 -0.10 0.00 0.03 -0.05 -0.01 0.00 -0.05 58 59 60 A A A Frequencies -- 840.3112 849.3669 849.6699 Red. masses -- 1.3958 1.4385 1.4392 Frc consts -- 0.5807 0.6114 0.6122 IR Inten -- 0.8660 5.2774 61.8101 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 3 9 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 4 8 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 11 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.00 12 6 0.00 0.01 0.02 0.00 0.00 0.01 -0.00 -0.01 -0.02 13 6 0.01 -0.06 -0.01 0.01 -0.03 -0.01 -0.01 0.04 0.01 14 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 15 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.01 0.01 -0.01 0.01 16 6 -0.01 0.06 0.01 0.00 -0.02 -0.00 -0.00 0.02 0.00 17 6 -0.01 0.06 0.01 -0.01 0.02 0.00 0.01 -0.03 -0.01 18 6 0.00 -0.00 0.01 0.01 -0.04 -0.00 0.01 -0.03 -0.01 19 6 0.02 -0.11 -0.02 -0.01 0.07 0.01 0.02 -0.08 -0.02 20 6 -0.02 0.08 0.01 -0.01 0.06 0.01 0.01 -0.07 -0.01 21 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.01 -0.00 0.01 -0.06 -0.01 -0.01 0.08 0.01 24 6 0.00 0.00 -0.00 -0.01 0.06 0.02 -0.01 0.05 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 0.02 -0.09 -0.03 0.01 -0.07 -0.03 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 28 6 0.00 -0.00 0.00 0.01 -0.07 -0.02 0.01 -0.06 -0.02 29 6 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 0.02 0.01 30 6 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.00 0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 32 1 -0.02 0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 33 1 0.00 0.02 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.01 34 1 0.01 0.03 0.03 0.01 0.01 0.02 -0.01 -0.02 -0.02 35 1 0.01 0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.02 36 1 0.01 -0.03 -0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 37 1 0.01 0.02 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 38 1 0.05 0.01 0.04 0.02 0.01 0.02 -0.02 -0.01 -0.03 39 1 0.07 -0.36 -0.06 0.03 -0.14 -0.02 -0.03 0.17 0.03 40 1 -0.12 0.67 0.13 0.07 -0.43 -0.09 -0.08 0.51 0.10 41 1 0.09 -0.56 -0.11 0.06 -0.38 -0.08 -0.08 0.48 0.09 42 1 0.05 0.04 0.04 -0.04 -0.04 -0.04 0.04 0.04 0.04 43 1 -0.01 -0.00 0.01 -0.04 0.02 0.02 -0.02 0.03 0.00 44 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 45 1 -0.01 0.01 0.01 -0.09 0.49 0.19 -0.07 0.41 0.15 46 1 -0.00 0.00 -0.00 0.02 -0.14 -0.05 0.02 -0.12 -0.04 47 1 0.00 0.01 0.00 -0.07 0.46 0.17 -0.07 0.38 0.14 48 1 0.00 0.00 -0.00 0.03 -0.13 -0.06 0.02 -0.12 -0.04 61 62 63 A A A Frequencies -- 858.8774 877.7852 883.9887 Red. masses -- 1.4252 1.5707 4.5224 Frc consts -- 0.6194 0.7131 2.0821 IR Inten -- 10.2483 24.0008 19.0999 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.14 -0.03 -0.02 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 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.04 -0.01 0.09 7 7 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.03 0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.06 0.01 -0.00 12 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.07 16 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 0.00 -0.00 -0.00 -0.07 -0.00 0.14 0.02 -0.08 19 6 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.11 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.06 0.01 0.01 0.33 0.10 -0.10 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.09 0.04 0.02 0.07 -0.00 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.05 0.00 -0.08 27 6 0.00 0.00 0.00 0.01 -0.08 -0.05 0.05 -0.06 0.09 28 6 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.12 -0.01 -0.09 29 6 0.00 0.00 0.00 0.02 -0.10 -0.06 0.02 -0.09 0.13 30 6 0.00 0.00 -0.00 -0.02 0.07 0.03 0.02 0.04 -0.00 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.00 32 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.10 0.05 -0.01 33 1 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 34 1 -0.02 0.00 -0.01 -0.00 0.00 -0.01 0.03 -0.00 0.03 35 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.03 0.06 36 1 -0.00 0.01 0.00 -0.01 0.01 0.02 0.04 -0.10 -0.13 37 1 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.05 0.02 0.01 38 1 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 40 1 0.03 -0.12 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.03 -0.07 -0.01 42 1 0.56 0.58 0.53 0.00 0.00 0.01 -0.01 -0.01 -0.02 43 1 0.00 0.00 -0.00 -0.07 -0.07 0.02 0.56 0.12 -0.28 44 1 0.06 0.07 0.06 0.00 0.00 0.00 -0.01 -0.00 -0.01 45 1 -0.00 0.00 0.00 -0.01 0.04 0.03 0.03 0.12 -0.05 46 1 0.00 -0.00 -0.00 -0.10 0.54 0.17 0.03 0.17 0.16 47 1 -0.00 0.00 0.00 0.02 0.05 0.02 -0.21 0.09 0.05 48 1 -0.00 -0.00 -0.00 -0.11 0.73 0.24 -0.17 0.21 0.24 64 65 66 A A A Frequencies -- 910.9476 931.5182 935.9735 Red. masses -- 1.4038 5.0589 2.5311 Frc consts -- 0.6864 2.5863 1.3064 IR Inten -- 4.3390 4.3639 6.1600 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.06 -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 0.05 0.08 0.04 -0.13 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 6 7 0.00 0.00 0.00 -0.12 0.02 -0.22 -0.02 0.01 -0.03 7 7 0.02 0.02 0.01 -0.01 -0.00 0.02 0.04 0.01 -0.05 8 7 0.02 0.02 0.02 0.01 -0.01 -0.00 -0.02 0.01 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.06 -0.00 0.01 -0.13 -0.02 -0.03 11 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.03 -0.02 -0.00 12 6 -0.00 -0.00 0.01 0.03 0.02 -0.08 -0.11 -0.04 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 0.01 0.03 0.01 0.04 15 6 0.00 -0.00 -0.00 -0.02 0.01 -0.05 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 0.03 18 6 0.00 0.00 -0.00 -0.16 -0.06 0.08 -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 -0.00 -0.01 0.03 -0.01 0.03 21 6 0.01 0.02 0.01 -0.01 -0.00 0.02 0.03 -0.00 -0.04 22 6 0.00 0.00 -0.00 0.32 0.03 0.26 0.05 0.00 0.04 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 -0.07 -0.02 0.03 -0.01 -0.00 0.01 25 6 -0.11 -0.11 -0.09 0.00 -0.00 -0.01 -0.01 0.01 0.02 26 6 -0.00 -0.00 -0.00 0.04 -0.01 0.07 0.01 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.10 -0.02 0.07 0.02 -0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.04 -0.13 -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 -0.07 -0.08 0.06 -0.12 -0.03 33 1 -0.00 0.00 -0.02 0.01 0.01 0.15 -0.05 0.00 -0.44 34 1 0.02 0.01 0.02 -0.14 -0.08 -0.19 0.41 0.25 0.53 35 1 -0.00 0.00 0.00 -0.03 -0.11 -0.11 -0.06 -0.00 -0.05 36 1 -0.00 0.00 0.00 -0.05 0.07 0.16 -0.05 0.15 0.17 37 1 0.00 -0.00 -0.00 -0.07 0.01 0.07 -0.06 -0.05 -0.07 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 0.06 40 1 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.08 0.01 0.02 41 1 0.00 -0.00 -0.00 -0.04 0.02 -0.00 0.08 0.04 0.02 42 1 -0.07 -0.08 -0.07 -0.03 0.01 0.01 0.09 -0.04 -0.03 43 1 0.00 0.00 -0.00 0.62 0.10 0.03 0.09 0.03 0.00 44 1 0.59 0.57 0.53 0.03 0.01 0.00 -0.09 -0.02 0.00 45 1 0.00 0.00 -0.00 0.09 -0.01 0.07 0.02 -0.00 0.01 46 1 0.00 0.00 0.00 -0.03 0.02 -0.06 -0.01 0.00 -0.01 47 1 -0.00 0.00 0.00 0.14 0.11 0.04 0.03 0.02 0.01 48 1 -0.00 0.00 0.00 0.09 0.08 -0.12 0.02 0.01 -0.02 67 68 69 A A A Frequencies -- 973.2909 979.4958 982.7114 Red. masses -- 1.3275 3.0488 1.8872 Frc consts -- 0.7409 1.7234 1.0738 IR Inten -- 0.1186 3.6531 13.3487 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.01 -0.01 -0.00 5 7 0.00 -0.00 -0.00 -0.04 0.02 0.06 -0.03 -0.01 0.03 6 7 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 7 7 0.00 -0.00 0.00 -0.09 0.08 0.01 -0.05 0.06 0.01 8 7 -0.00 0.00 0.00 0.20 -0.14 -0.07 0.11 -0.08 -0.04 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.04 -0.10 -0.00 -0.04 0.06 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.01 0.00 0.02 12 6 0.00 -0.00 -0.00 -0.02 0.00 0.04 0.00 -0.03 0.02 13 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 14 6 -0.00 -0.00 -0.00 -0.01 0.06 0.03 0.01 -0.03 -0.01 15 6 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 16 6 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.02 0.00 17 6 0.00 -0.00 -0.00 -0.02 0.09 0.02 0.02 -0.11 -0.02 18 6 -0.00 0.01 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 20 6 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.00 0.07 0.04 21 6 0.00 0.00 -0.00 -0.03 -0.07 0.11 -0.01 -0.04 0.05 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.01 0.12 -0.12 -0.02 0.08 -0.07 26 6 -0.02 0.10 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.02 -0.11 -0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 30 6 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.01 -0.02 -0.10 -0.09 0.02 0.01 0.03 33 1 0.00 -0.00 0.00 -0.03 0.06 -0.01 0.01 -0.04 -0.03 34 1 -0.00 -0.00 -0.00 0.05 0.06 0.09 0.04 -0.08 0.01 35 1 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.02 -0.01 36 1 0.00 -0.00 -0.01 -0.01 -0.02 0.07 -0.01 0.04 0.01 37 1 0.00 -0.00 -0.01 -0.02 0.10 0.18 -0.00 -0.06 -0.10 38 1 0.00 -0.00 -0.00 -0.05 0.02 0.15 -0.02 -0.02 -0.10 39 1 -0.00 0.00 0.00 0.14 -0.62 -0.09 -0.18 0.76 0.10 40 1 0.00 0.00 0.00 0.01 -0.06 0.01 -0.03 0.08 -0.02 41 1 0.00 -0.00 -0.00 -0.09 0.38 0.06 0.10 -0.43 -0.06 42 1 0.00 -0.00 -0.00 -0.23 0.12 0.10 -0.15 0.08 0.04 43 1 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.15 0.21 -0.03 -0.09 0.13 -0.03 45 1 0.09 -0.60 -0.23 -0.00 -0.01 -0.01 0.00 0.00 0.00 46 1 0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 47 1 -0.11 0.69 0.25 -0.02 0.01 0.00 0.01 -0.00 -0.00 48 1 -0.01 0.03 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 996.7060 1000.5875 1006.7744 Red. masses -- 2.4833 2.3550 1.3259 Frc consts -- 1.4535 1.3892 0.7918 IR Inten -- 18.0788 16.7628 0.3761 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.01 -0.05 0.03 -0.01 0.06 0.00 -0.00 0.00 3 9 -0.06 -0.01 -0.02 0.06 0.01 0.02 0.00 0.00 0.00 4 8 -0.00 -0.01 0.02 -0.02 -0.02 0.03 -0.00 -0.00 0.00 5 7 -0.01 -0.04 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 7 7 -0.03 0.02 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 8 7 0.03 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.08 0.13 -0.01 -0.01 0.08 0.00 -0.00 0.00 0.00 11 6 0.04 0.08 0.07 0.03 0.08 0.06 0.00 0.01 0.00 12 6 0.04 -0.03 0.01 -0.02 -0.05 0.02 -0.00 -0.00 -0.00 13 6 -0.06 -0.06 0.02 0.04 -0.00 -0.04 0.00 -0.00 -0.00 14 6 -0.00 -0.11 -0.06 -0.01 -0.09 -0.06 -0.00 -0.00 -0.01 15 6 0.04 -0.02 0.06 0.03 -0.01 0.05 0.00 -0.00 0.01 16 6 0.02 -0.00 0.03 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 17 6 0.01 0.05 0.03 -0.02 0.05 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.05 -0.01 0.12 -0.04 0.03 -0.15 -0.00 0.00 -0.00 20 6 0.02 0.01 -0.13 -0.00 -0.06 0.16 -0.00 -0.00 -0.00 21 6 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 22 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 0.03 -0.00 0.02 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 0.01 25 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 27 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 -0.05 28 6 0.02 0.00 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 29 6 -0.00 0.00 -0.02 -0.00 0.00 -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 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 32 1 0.05 0.28 0.20 0.01 0.31 0.17 -0.00 0.01 0.01 33 1 0.05 -0.10 0.03 -0.01 -0.05 -0.15 -0.00 -0.00 -0.01 34 1 -0.00 -0.14 -0.05 0.11 -0.08 0.05 0.00 -0.00 0.00 35 1 -0.02 0.12 0.05 0.01 0.10 0.06 0.00 0.00 0.00 36 1 0.04 0.01 -0.19 0.05 -0.05 -0.21 0.00 -0.01 -0.01 37 1 0.07 -0.18 -0.35 0.08 -0.11 -0.24 0.00 -0.00 -0.01 38 1 0.11 -0.01 -0.17 0.12 -0.01 -0.07 0.01 0.00 0.00 39 1 0.30 -0.30 0.18 -0.20 -0.34 -0.30 0.00 -0.00 -0.00 40 1 0.30 -0.04 0.33 -0.28 -0.00 -0.39 -0.00 -0.00 -0.00 41 1 0.04 0.16 -0.12 -0.08 0.11 0.22 -0.00 0.00 0.00 42 1 -0.06 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 43 1 0.02 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 44 1 -0.02 0.04 -0.02 -0.04 0.03 -0.00 -0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.00 46 1 0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.11 0.73 0.23 47 1 0.03 -0.00 0.01 0.02 -0.00 0.01 0.00 0.01 -0.01 48 1 -0.00 0.03 -0.01 -0.00 0.03 -0.01 0.10 -0.56 -0.20 73 74 75 A A A Frequencies -- 1023.6040 1041.4138 1052.6245 Red. masses -- 2.5387 2.9643 2.1972 Frc consts -- 1.5672 1.8942 1.4344 IR Inten -- 24.5501 5.2402 38.5929 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 0.01 0.04 0.03 -0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.05 0.02 0.02 -0.09 7 7 0.04 0.01 -0.06 0.00 0.00 -0.01 -0.04 -0.00 0.05 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.11 0.05 0.01 0.02 0.02 -0.02 0.07 0.11 11 6 0.02 0.08 0.00 -0.00 0.01 0.02 -0.05 -0.04 0.13 12 6 -0.13 -0.06 0.00 -0.02 -0.02 -0.00 -0.02 -0.03 -0.03 13 6 0.09 0.07 0.03 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.08 -0.02 -0.06 0.00 -0.01 -0.02 -0.02 0.05 -0.11 15 6 0.03 0.01 0.04 0.00 -0.00 0.02 0.07 0.01 0.12 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.02 0.01 -0.01 19 6 -0.07 -0.03 0.09 -0.01 -0.00 0.01 -0.01 0.00 0.00 20 6 -0.03 0.03 -0.11 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.04 -0.01 -0.03 22 6 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.02 0.00 -0.01 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.05 0.17 -0.01 0.01 -0.03 27 6 0.00 0.00 0.01 -0.12 0.04 -0.15 0.02 -0.00 0.02 28 6 0.02 -0.00 0.02 -0.12 0.04 -0.16 0.00 -0.00 0.01 29 6 -0.00 0.01 -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 0.36 0.12 -0.04 0.00 -0.01 -0.05 -0.42 -0.09 33 1 -0.13 0.10 -0.35 -0.01 -0.01 -0.07 0.00 -0.10 -0.10 34 1 0.26 0.06 0.21 0.05 -0.04 0.01 0.01 -0.06 -0.03 35 1 0.12 0.06 0.16 0.00 -0.05 -0.05 0.11 -0.39 -0.23 36 1 0.11 -0.28 -0.38 -0.00 -0.02 0.00 0.00 -0.36 -0.05 37 1 0.16 0.13 0.11 -0.01 -0.00 0.01 -0.06 0.20 0.46 38 1 -0.07 -0.01 0.14 0.01 -0.00 -0.02 0.02 0.03 -0.09 39 1 -0.04 0.21 0.04 -0.00 -0.01 -0.01 0.01 -0.05 -0.02 40 1 -0.05 -0.00 0.12 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.04 -0.13 -0.01 0.00 -0.01 -0.05 -0.00 0.00 42 1 0.03 -0.01 0.02 -0.00 0.00 0.00 0.05 -0.01 -0.03 43 1 0.04 0.01 -0.02 -0.08 -0.03 0.11 -0.15 -0.06 0.13 44 1 -0.08 0.02 0.04 -0.01 0.01 0.01 0.07 -0.02 -0.05 45 1 -0.00 0.00 -0.00 0.40 -0.02 0.19 -0.09 -0.01 -0.04 46 1 0.01 -0.02 -0.00 0.05 0.11 -0.43 -0.00 -0.03 0.05 47 1 0.02 -0.00 0.02 0.03 0.16 -0.41 -0.02 -0.02 0.05 48 1 -0.01 0.02 -0.02 0.38 0.02 0.23 -0.07 -0.00 -0.01 76 77 78 A A A Frequencies -- 1062.6156 1081.1265 1089.9855 Red. masses -- 3.5222 2.8290 2.2202 Frc consts -- 2.3433 1.9482 1.5541 IR Inten -- 27.8817 39.9786 23.2927 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 -0.01 0.01 -0.01 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 0.02 -0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.02 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.03 -0.03 -0.00 -0.01 0.06 -0.02 0.15 7 7 -0.18 -0.05 0.27 -0.07 -0.01 0.09 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.01 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.14 -0.04 0.07 0.14 0.02 -0.01 0.10 0.09 11 6 0.04 0.06 -0.02 -0.04 -0.04 -0.02 0.02 -0.06 0.02 12 6 -0.02 0.08 0.01 -0.10 -0.04 -0.01 -0.02 -0.03 -0.03 13 6 -0.05 0.02 0.00 0.15 0.01 -0.01 0.05 -0.01 0.01 14 6 -0.04 -0.01 -0.01 0.09 -0.02 0.05 -0.02 0.02 0.00 15 6 0.02 -0.01 0.01 -0.08 0.00 -0.09 -0.02 0.03 -0.11 16 6 0.00 -0.01 0.02 0.00 0.01 -0.05 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 -0.00 0.01 -0.00 18 6 -0.04 -0.01 0.00 0.06 0.01 0.00 -0.08 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.10 -0.03 0.07 -0.03 -0.01 0.01 20 6 0.01 -0.00 0.03 -0.01 0.01 -0.08 -0.01 0.00 -0.02 21 6 0.15 -0.04 -0.13 0.09 -0.02 -0.08 0.01 -0.00 -0.01 22 6 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.04 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 0.06 0.02 -0.03 -0.09 -0.03 0.05 25 6 -0.04 0.06 -0.02 -0.03 0.04 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.04 0.01 -0.03 28 6 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.08 0.21 0.10 -0.14 -0.00 -0.09 0.24 -0.24 0.11 33 1 -0.03 0.07 0.06 -0.09 0.04 -0.29 -0.01 -0.07 -0.09 34 1 -0.14 0.39 0.10 0.18 -0.10 0.06 0.04 -0.11 -0.04 35 1 0.05 0.09 0.13 -0.14 0.05 -0.11 0.05 -0.03 0.03 36 1 0.06 -0.09 -0.19 -0.09 0.32 0.32 0.01 -0.08 -0.03 37 1 0.09 0.04 -0.00 -0.11 -0.19 -0.26 0.01 0.07 0.13 38 1 -0.09 0.00 0.16 0.11 -0.02 -0.15 0.06 0.01 -0.13 39 1 0.01 0.09 0.03 -0.13 -0.08 -0.10 -0.03 -0.05 -0.05 40 1 0.04 0.01 -0.02 -0.10 -0.04 0.08 -0.04 -0.01 0.00 41 1 -0.00 -0.02 0.03 0.16 0.07 -0.13 -0.03 0.00 -0.02 42 1 0.33 -0.19 -0.14 0.21 -0.12 -0.07 0.01 0.00 -0.01 43 1 0.10 0.04 -0.09 -0.15 -0.06 0.16 0.50 0.20 -0.52 44 1 0.36 -0.13 -0.24 0.11 -0.04 -0.09 0.02 -0.01 -0.01 45 1 0.08 0.01 0.03 -0.12 -0.01 -0.04 0.24 0.04 0.06 46 1 0.01 0.02 -0.07 -0.03 -0.03 0.10 0.00 0.04 -0.11 47 1 0.04 0.02 -0.04 -0.05 -0.02 0.04 0.06 0.02 -0.03 48 1 0.06 0.01 0.00 -0.08 -0.02 0.01 0.16 0.04 -0.04 79 80 81 A A A Frequencies -- 1125.7623 1139.9468 1150.6761 Red. masses -- 1.7747 1.8844 2.0438 Frc consts -- 1.3252 1.4428 1.5944 IR Inten -- 24.3850 12.0590 38.2575 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 -0.02 3 9 0.03 0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.01 4 8 -0.01 -0.01 0.02 -0.00 0.00 0.01 -0.03 -0.02 0.06 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.03 6 7 0.05 0.01 -0.01 -0.05 -0.01 -0.00 0.03 0.02 -0.06 7 7 0.01 -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 0.01 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.04 -0.09 -0.05 0.07 0.02 0.03 0.07 -0.09 11 6 -0.04 0.00 0.02 0.13 -0.10 -0.11 0.01 -0.10 -0.10 12 6 0.04 0.03 0.03 0.01 0.00 -0.00 -0.02 0.00 0.02 13 6 0.02 0.02 -0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 14 6 0.01 0.01 -0.02 -0.11 0.03 0.07 -0.05 0.03 0.07 15 6 0.06 -0.01 0.07 -0.01 0.02 0.02 0.06 0.01 0.12 16 6 -0.00 0.01 -0.07 0.00 0.01 -0.01 0.01 -0.00 0.03 17 6 -0.07 -0.02 0.04 -0.03 0.00 0.00 0.01 0.00 0.00 18 6 -0.02 -0.01 0.01 -0.01 0.00 -0.03 -0.00 -0.00 0.01 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.01 0.02 0.00 -0.00 20 6 0.06 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.02 22 6 -0.03 -0.00 -0.01 0.04 0.01 0.02 -0.03 -0.01 -0.00 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.02 0.00 0.01 24 6 -0.03 -0.01 0.02 0.00 0.01 -0.03 0.01 -0.01 0.04 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.04 27 6 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.06 -0.01 -0.01 28 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.05 -0.01 -0.01 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.03 0.02 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.03 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.14 -0.01 -0.08 0.30 -0.14 0.02 -0.20 -0.07 -0.26 33 1 0.04 -0.01 0.08 0.02 -0.04 -0.01 -0.06 0.19 -0.03 34 1 -0.06 0.07 0.01 -0.01 -0.05 -0.03 0.11 -0.18 -0.00 35 1 -0.01 -0.08 -0.08 0.12 0.21 0.37 0.03 0.13 0.19 36 1 -0.01 -0.03 0.03 0.09 -0.15 -0.29 0.03 -0.03 -0.09 37 1 -0.04 0.01 0.04 0.19 0.17 0.13 0.08 0.07 0.04 38 1 -0.01 -0.00 0.07 0.10 0.00 -0.15 0.07 -0.02 -0.10 39 1 -0.30 -0.04 -0.17 -0.13 -0.04 -0.10 0.09 -0.01 0.07 40 1 0.13 -0.02 0.23 0.04 -0.01 0.06 -0.10 0.00 -0.10 41 1 0.74 0.17 -0.21 0.27 0.06 -0.07 -0.15 -0.04 0.05 42 1 -0.02 0.01 0.01 0.00 -0.00 0.00 0.13 -0.11 -0.02 43 1 0.12 0.06 -0.14 -0.20 -0.11 0.22 0.05 0.02 -0.08 44 1 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.00 45 1 0.09 0.01 0.01 -0.20 -0.04 0.01 0.33 0.06 -0.03 46 1 -0.00 0.01 -0.03 0.12 0.06 -0.12 -0.23 -0.12 0.25 47 1 -0.00 -0.01 0.02 0.12 0.07 -0.14 -0.22 -0.12 0.24 48 1 0.07 0.02 -0.02 -0.21 -0.04 0.02 0.39 0.07 -0.03 82 83 84 A A A Frequencies -- 1154.8955 1175.0475 1185.2764 Red. masses -- 1.6475 1.7075 1.7046 Frc consts -- 1.2947 1.3891 1.4109 IR Inten -- 3.0368 43.8156 14.2002 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 0.07 0.01 -0.00 0.02 3 9 0.02 0.00 0.00 0.07 0.01 0.02 0.01 0.00 0.00 4 8 0.02 0.02 -0.04 0.00 0.00 -0.00 0.01 0.01 -0.02 5 7 0.01 -0.00 -0.02 -0.01 0.01 0.02 0.05 -0.02 -0.07 6 7 -0.08 -0.02 0.00 0.01 0.00 -0.00 0.04 0.01 -0.03 7 7 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.00 0.03 8 7 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.03 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 0.08 0.02 0.00 0.02 -0.04 -0.00 0.06 11 6 0.06 0.04 0.02 0.00 -0.01 -0.02 -0.03 -0.00 -0.09 12 6 0.02 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.01 -0.02 13 6 0.00 0.01 -0.00 -0.04 -0.01 0.01 0.08 0.01 0.02 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.02 0.05 15 6 -0.06 -0.01 -0.06 0.00 0.00 0.01 0.04 -0.00 0.08 16 6 -0.01 0.00 -0.02 -0.10 0.00 -0.10 0.00 0.01 -0.04 17 6 -0.02 -0.00 -0.01 0.04 0.00 0.01 0.02 0.00 0.02 18 6 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 -0.03 0.01 -0.08 -0.04 -0.01 0.00 20 6 0.01 0.00 -0.00 -0.03 -0.01 0.02 -0.03 0.00 -0.03 21 6 -0.03 0.01 0.02 0.00 -0.01 0.01 -0.03 0.04 0.00 22 6 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 23 6 -0.02 -0.00 -0.01 -0.09 -0.00 -0.06 -0.01 -0.00 -0.01 24 6 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.00 -0.04 0.04 26 6 0.03 0.03 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.05 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 0.26 0.02 0.19 -0.06 0.03 -0.04 -0.20 0.02 -0.22 33 1 0.05 -0.17 0.01 -0.03 0.09 -0.02 0.10 -0.38 -0.08 34 1 -0.09 0.13 -0.00 0.04 -0.13 -0.03 -0.18 0.43 0.08 35 1 0.03 0.01 0.04 -0.01 0.03 0.02 -0.06 0.15 0.09 36 1 0.02 -0.04 -0.07 0.00 0.02 0.00 0.00 0.12 0.00 37 1 0.04 0.01 0.01 0.01 -0.00 -0.01 0.02 -0.07 -0.13 38 1 -0.00 0.01 0.01 -0.02 -0.00 -0.01 0.08 0.01 -0.11 39 1 -0.10 -0.00 -0.08 0.22 0.02 0.18 0.07 -0.00 0.06 40 1 0.09 -0.00 0.10 0.66 0.01 0.53 -0.02 -0.01 0.02 41 1 0.17 0.04 -0.05 -0.24 -0.06 0.08 -0.22 -0.04 0.03 42 1 -0.11 0.09 0.02 0.13 -0.13 0.01 -0.39 0.39 -0.01 43 1 -0.12 -0.04 0.14 0.01 0.00 -0.01 0.04 0.02 -0.05 44 1 0.03 -0.03 -0.01 0.04 -0.00 -0.04 0.02 -0.06 0.04 45 1 0.26 0.05 -0.05 -0.00 -0.00 0.00 0.03 0.00 0.00 46 1 -0.30 -0.18 0.40 0.01 0.00 -0.01 0.03 0.03 -0.06 47 1 -0.26 -0.14 0.26 0.00 0.00 -0.00 0.01 -0.00 0.00 48 1 0.37 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 85 86 87 A A A Frequencies -- 1191.2497 1214.1888 1219.4764 Red. masses -- 1.8754 1.2264 2.6285 Frc consts -- 1.5680 1.0653 2.3031 IR Inten -- 17.7622 2.2996 7.9176 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.05 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.04 5 7 -0.03 0.05 -0.04 -0.00 -0.00 -0.00 0.02 0.01 0.01 6 7 0.01 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 -0.01 0.03 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 7 -0.06 0.01 0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.00 10 6 -0.03 -0.01 0.04 -0.01 -0.00 -0.02 0.12 0.01 0.20 11 6 -0.02 0.02 -0.03 0.00 -0.00 0.00 -0.05 0.02 -0.07 12 6 0.03 -0.04 0.01 0.00 0.00 0.00 -0.05 -0.04 -0.07 13 6 0.03 0.00 0.01 0.01 0.00 -0.00 -0.15 -0.04 0.04 14 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.01 -0.04 0.04 15 6 0.02 -0.00 0.03 0.00 0.00 0.00 0.01 0.01 0.03 16 6 0.02 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.03 0.11 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.09 18 6 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 0.02 19 6 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.08 0.02 -0.03 20 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.00 0.04 21 6 -0.08 -0.05 0.13 -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 -0.01 0.00 23 6 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 25 6 0.08 0.04 -0.13 0.00 0.00 -0.00 0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 -0.04 0.00 -0.03 -0.01 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 -0.08 -0.03 0.04 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 -0.06 0.00 -0.07 -0.00 -0.00 0.00 -0.24 0.02 -0.24 33 1 0.08 -0.24 -0.01 0.01 -0.01 -0.00 -0.09 0.12 -0.02 34 1 -0.02 0.05 0.03 -0.01 0.02 0.01 0.08 -0.06 -0.02 35 1 -0.03 0.06 0.03 0.00 -0.01 -0.00 -0.08 0.15 0.06 36 1 0.00 0.05 0.00 0.00 -0.01 -0.00 -0.01 0.15 0.03 37 1 0.00 -0.04 -0.07 -0.00 0.01 0.01 0.01 -0.08 -0.13 38 1 0.01 0.00 -0.03 0.00 -0.00 -0.00 0.03 0.01 -0.02 39 1 -0.02 -0.00 -0.02 0.03 0.00 0.03 -0.38 -0.01 -0.42 40 1 -0.12 -0.00 -0.09 -0.02 -0.00 -0.01 0.24 0.02 0.11 41 1 -0.02 -0.00 -0.01 -0.04 -0.01 0.01 0.42 0.09 -0.07 42 1 0.33 -0.47 0.15 -0.00 0.00 0.00 -0.06 0.07 -0.01 43 1 0.01 0.01 -0.01 0.07 0.02 -0.06 0.09 0.04 -0.10 44 1 0.52 -0.18 -0.39 0.01 -0.00 -0.00 0.04 -0.03 -0.02 45 1 0.01 0.00 0.00 -0.41 -0.04 -0.05 -0.07 -0.01 -0.01 46 1 0.01 0.01 -0.02 -0.16 -0.13 0.31 0.01 -0.00 0.00 47 1 0.00 -0.00 0.00 0.30 0.23 -0.49 0.05 0.03 -0.08 48 1 -0.00 0.00 -0.00 0.52 0.07 0.06 0.05 0.01 0.01 88 89 90 A A A Frequencies -- 1244.0715 1247.6504 1249.0177 Red. masses -- 2.3197 2.0086 2.0018 Frc consts -- 2.1153 1.8422 1.8400 IR Inten -- 22.0521 6.4782 12.2468 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -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 0.00 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 0.02 -0.03 -0.01 0.03 0.02 0.01 -0.02 5 7 0.02 -0.01 -0.01 0.04 -0.03 -0.01 -0.02 0.02 0.00 6 7 -0.05 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.02 7 7 -0.01 0.02 -0.01 -0.03 0.06 -0.03 0.02 -0.04 0.02 8 7 -0.01 -0.02 0.03 -0.03 -0.04 0.07 0.02 0.02 -0.04 9 7 0.03 0.01 -0.01 -0.05 -0.02 0.02 -0.06 -0.02 0.03 10 6 0.02 0.02 -0.05 0.06 0.04 -0.08 -0.04 -0.02 0.05 11 6 0.05 -0.03 0.02 0.01 -0.05 0.03 -0.00 0.03 -0.03 12 6 -0.01 0.00 0.01 -0.04 0.00 0.02 0.02 -0.00 -0.01 13 6 -0.02 0.00 -0.01 -0.04 -0.00 -0.01 0.02 0.00 0.00 14 6 -0.02 0.02 -0.02 0.00 0.03 -0.02 -0.01 -0.02 0.02 15 6 -0.03 -0.00 -0.00 -0.01 0.01 -0.03 0.01 -0.01 0.03 16 6 -0.01 -0.00 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.02 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.02 0.08 -0.00 -0.00 -0.01 -0.02 -0.01 0.03 19 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 20 6 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 22 6 -0.11 -0.04 0.09 0.02 0.01 -0.02 -0.05 -0.02 0.04 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 24 6 0.18 0.05 -0.07 -0.03 -0.01 0.00 0.07 0.02 -0.04 25 6 0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 26 6 0.03 0.02 -0.04 -0.03 -0.02 0.05 -0.03 -0.03 0.05 27 6 0.07 0.02 -0.03 -0.06 -0.01 -0.00 -0.05 -0.00 -0.02 28 6 -0.08 -0.01 -0.00 0.04 0.01 -0.02 0.02 0.01 -0.03 29 6 -0.05 -0.03 0.06 0.04 0.01 -0.02 0.03 0.00 0.01 30 6 -0.07 -0.03 0.04 0.15 0.05 -0.07 0.18 0.06 -0.08 31 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 32 1 -0.00 0.09 0.04 -0.05 0.13 0.08 0.01 -0.08 -0.08 33 1 0.00 -0.03 -0.03 -0.04 0.06 -0.04 0.03 -0.05 0.02 34 1 0.01 0.09 0.06 0.06 0.10 0.09 -0.04 -0.05 -0.05 35 1 0.05 -0.05 0.01 0.04 -0.10 -0.06 -0.02 0.07 0.05 36 1 0.00 -0.07 -0.02 -0.01 -0.07 0.04 0.01 0.04 -0.04 37 1 0.02 0.06 0.08 -0.03 0.05 0.10 0.03 -0.03 -0.06 38 1 0.05 -0.01 -0.07 0.07 -0.01 -0.10 -0.04 0.00 0.05 39 1 0.02 0.00 0.03 -0.01 0.00 -0.02 0.01 -0.00 0.01 40 1 0.03 0.00 0.02 0.09 0.00 0.06 -0.06 -0.00 -0.04 41 1 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 -0.01 42 1 -0.15 0.15 0.00 -0.35 0.35 -0.01 0.22 -0.23 0.01 43 1 0.57 0.21 -0.46 -0.06 -0.03 0.05 0.28 0.10 -0.22 44 1 0.21 -0.11 -0.12 0.48 -0.25 -0.27 -0.31 0.16 0.18 45 1 -0.07 0.02 -0.05 -0.28 -0.06 0.04 -0.48 -0.08 0.03 46 1 0.08 0.03 -0.03 -0.20 -0.10 0.21 -0.26 -0.15 0.30 47 1 -0.14 -0.06 0.08 0.04 0.00 0.01 -0.03 -0.03 0.05 48 1 -0.29 -0.07 0.05 -0.03 0.00 -0.03 -0.22 -0.04 -0.01 91 92 93 A A A Frequencies -- 1269.0955 1279.2110 1330.4585 Red. masses -- 1.6775 1.8323 1.4513 Frc consts -- 1.5918 1.7666 1.5136 IR Inten -- 7.0519 20.3176 7.8128 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 0.02 0.01 -0.03 -0.02 -0.00 0.01 -0.00 0.00 0.00 5 7 0.00 -0.04 0.06 0.01 0.05 -0.06 0.00 0.00 -0.00 6 7 0.00 0.00 -0.01 0.00 -0.00 0.01 0.05 0.01 0.02 7 7 -0.01 0.04 -0.04 0.00 -0.04 0.05 -0.00 -0.00 0.00 8 7 -0.02 -0.02 0.03 0.02 0.01 -0.03 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 -0.02 -0.04 0.09 0.11 0.05 0.03 0.00 0.00 0.00 11 6 -0.01 0.05 -0.03 0.02 -0.07 0.01 -0.01 -0.01 -0.00 12 6 -0.01 0.03 -0.02 -0.00 -0.06 -0.01 -0.00 -0.01 -0.00 13 6 -0.03 0.01 -0.07 -0.11 -0.00 -0.09 -0.00 -0.00 -0.00 14 6 -0.00 -0.03 0.02 0.01 0.03 -0.02 0.01 0.00 0.00 15 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.00 -0.00 16 6 0.05 0.03 -0.08 0.02 0.01 -0.04 -0.00 0.00 -0.00 17 6 -0.04 -0.01 0.00 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.01 -0.06 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 -0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.00 21 6 0.05 -0.01 -0.04 -0.05 0.01 0.04 -0.00 0.00 0.00 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.04 23 6 -0.03 -0.02 0.05 -0.02 -0.01 0.05 0.00 0.00 0.00 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.04 0.04 -0.12 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.02 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.03 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.02 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.06 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 32 1 0.05 -0.17 -0.10 -0.16 0.33 0.07 -0.03 0.02 0.00 33 1 -0.08 0.28 0.07 0.05 -0.23 -0.09 -0.01 0.02 0.01 34 1 0.05 -0.30 -0.14 -0.01 0.28 0.13 0.01 0.01 0.01 35 1 -0.04 0.09 0.05 0.04 -0.07 -0.04 -0.01 -0.00 -0.02 36 1 0.01 0.07 -0.04 -0.02 -0.04 0.08 0.00 0.00 0.01 37 1 0.03 -0.05 -0.10 -0.03 0.05 0.10 -0.01 -0.01 -0.00 38 1 -0.10 -0.00 0.11 0.07 -0.00 -0.18 0.01 0.00 -0.01 39 1 0.41 0.00 0.43 0.41 0.00 0.42 -0.00 -0.00 0.00 40 1 -0.24 -0.00 -0.20 -0.12 0.01 -0.15 -0.00 -0.00 -0.00 41 1 0.24 0.05 -0.07 0.31 0.06 -0.05 -0.00 -0.00 0.00 42 1 -0.13 0.18 -0.05 0.09 -0.13 0.05 0.00 -0.00 0.00 43 1 0.02 0.01 -0.02 -0.03 -0.02 0.02 -0.03 -0.01 0.07 44 1 0.23 -0.11 -0.13 -0.18 0.09 0.11 0.00 -0.00 0.00 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.53 0.07 0.04 46 1 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.25 -0.19 0.43 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.19 0.15 -0.31 48 1 -0.01 -0.00 0.00 0.02 0.01 -0.00 -0.48 -0.08 -0.02 94 95 96 A A A Frequencies -- 1340.1431 1341.8222 1345.2923 Red. masses -- 3.0508 3.4058 2.3758 Frc consts -- 3.2282 3.6129 2.5333 IR Inten -- 22.4375 45.2389 49.1816 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 0.06 0.00 -0.00 0.02 -0.00 0.00 -0.02 3 9 -0.11 -0.01 -0.02 -0.05 -0.01 -0.01 0.04 0.01 0.01 4 8 0.02 0.02 -0.03 -0.01 -0.01 0.01 0.02 0.01 -0.01 5 7 -0.01 -0.04 0.05 -0.03 0.15 -0.12 -0.04 0.05 0.00 6 7 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 7 7 0.00 0.01 -0.02 -0.08 0.08 0.00 -0.05 0.08 -0.03 8 7 -0.01 0.01 0.01 0.12 -0.02 -0.11 0.07 -0.00 -0.07 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.05 -0.03 0.11 0.07 0.00 -0.03 -0.11 -0.04 0.04 11 6 0.01 -0.09 -0.06 -0.01 0.08 0.04 -0.00 -0.09 -0.05 12 6 0.01 0.04 -0.02 0.02 -0.06 0.07 0.02 -0.00 0.01 13 6 -0.05 0.00 -0.05 -0.04 0.01 -0.07 0.05 -0.01 0.09 14 6 0.03 0.03 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.03 15 6 0.01 0.00 0.02 -0.00 0.00 -0.02 0.01 -0.00 0.03 16 6 -0.04 0.02 -0.16 -0.04 0.00 -0.05 0.05 0.00 0.04 17 6 -0.09 -0.03 0.09 -0.04 -0.02 0.06 0.04 0.02 -0.06 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.02 0.00 -0.02 20 6 0.12 0.02 0.01 0.05 0.00 0.02 -0.04 -0.00 -0.04 21 6 0.02 -0.00 -0.02 -0.05 0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 23 6 0.23 0.04 -0.01 0.11 0.02 -0.03 -0.11 -0.03 0.04 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 25 6 0.01 0.01 -0.01 -0.03 -0.15 0.20 -0.01 -0.09 0.12 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.00 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 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.14 0.62 0.23 0.12 -0.48 -0.17 -0.11 0.66 0.29 33 1 -0.00 0.04 0.01 0.04 -0.07 -0.13 -0.01 0.10 0.07 34 1 -0.06 -0.13 -0.11 0.12 -0.32 -0.01 0.03 -0.26 -0.09 35 1 0.02 -0.00 -0.05 -0.03 0.01 0.03 0.03 -0.02 -0.06 36 1 -0.04 -0.01 0.15 0.04 0.01 -0.13 -0.05 -0.02 0.18 37 1 -0.10 0.03 0.13 0.06 -0.04 -0.12 -0.10 0.05 0.16 38 1 0.03 0.01 -0.04 -0.04 -0.01 0.08 0.06 0.01 -0.07 39 1 -0.29 -0.05 -0.08 -0.07 -0.02 0.03 0.04 0.02 -0.07 40 1 0.03 0.00 0.03 0.04 0.00 0.04 -0.06 -0.00 -0.05 41 1 -0.37 -0.10 0.18 -0.15 -0.04 0.10 0.12 0.04 -0.10 42 1 0.03 -0.00 -0.02 0.08 -0.10 0.03 0.11 -0.10 -0.01 43 1 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 44 1 -0.03 0.03 0.00 0.37 -0.37 -0.00 0.22 -0.22 -0.00 45 1 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 46 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 47 1 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.02 -0.01 0.03 48 1 0.02 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1355.6174 1369.3131 1386.9679 Red. masses -- 4.6204 1.4464 3.3612 Frc consts -- 5.0026 1.5978 3.8096 IR Inten -- 3.1310 4.2155 7.1564 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 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 5 7 -0.01 -0.01 0.01 0.03 0.05 -0.03 -0.01 -0.16 0.18 6 7 -0.10 -0.01 -0.06 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.02 0.12 -0.11 8 7 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.11 -0.14 9 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.01 0.00 0.02 11 6 0.04 0.00 0.01 -0.02 0.01 -0.01 0.02 0.01 0.02 12 6 0.00 0.03 0.01 0.02 -0.14 -0.05 -0.00 0.01 -0.10 13 6 0.00 0.00 0.01 0.02 -0.00 -0.00 0.02 0.03 -0.11 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 15 6 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.02 16 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.06 -0.02 0.05 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.00 0.05 18 6 0.19 0.02 0.14 -0.00 -0.00 -0.00 0.04 0.00 0.03 19 6 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.05 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.03 21 6 0.01 -0.00 -0.01 -0.02 0.00 0.02 0.03 -0.07 0.05 22 6 0.00 0.02 -0.09 0.00 -0.00 -0.00 -0.01 0.00 -0.01 23 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.09 24 6 0.02 -0.07 0.21 0.02 -0.01 0.02 -0.03 0.00 -0.02 25 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.05 0.08 26 6 -0.17 -0.00 -0.07 -0.01 -0.00 -0.01 0.01 0.00 0.00 27 6 0.00 0.05 -0.13 0.00 0.01 -0.01 -0.01 -0.01 0.02 28 6 0.01 0.03 -0.09 0.00 0.01 -0.02 -0.01 -0.01 0.02 29 6 -0.07 0.02 -0.09 -0.02 -0.00 -0.01 0.03 0.00 0.00 30 6 0.17 -0.07 0.27 0.01 -0.01 0.02 -0.01 0.01 -0.02 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.05 -0.01 0.12 -0.05 0.08 -0.10 -0.06 -0.14 33 1 0.04 -0.12 -0.06 -0.21 0.73 0.39 -0.02 -0.07 0.28 34 1 -0.03 -0.08 -0.05 0.10 0.34 0.19 -0.08 0.68 0.17 35 1 0.04 0.01 0.04 -0.02 -0.01 -0.03 0.01 0.01 0.03 36 1 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.03 37 1 0.03 0.02 0.02 -0.03 -0.02 -0.02 0.04 0.01 -0.01 38 1 -0.01 -0.00 0.02 0.10 0.01 -0.18 0.10 0.01 -0.15 39 1 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.02 -0.01 0.03 40 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 41 1 0.00 0.00 -0.00 -0.06 -0.01 0.02 0.04 0.01 0.00 42 1 0.02 -0.01 -0.01 -0.04 0.02 0.03 0.22 -0.27 0.07 43 1 -0.02 0.01 -0.09 -0.00 0.00 0.00 0.01 0.01 -0.03 44 1 0.02 -0.02 -0.00 -0.01 0.00 0.00 0.09 -0.11 0.02 45 1 0.21 0.05 -0.05 -0.02 -0.00 -0.01 0.04 0.00 0.00 46 1 -0.09 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 47 1 0.27 0.22 -0.50 -0.01 0.00 -0.00 0.03 0.02 -0.03 48 1 -0.42 -0.03 -0.13 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 100 101 102 A A A Frequencies -- 1387.3147 1393.1029 1410.3564 Red. masses -- 4.8311 5.6525 1.7517 Frc consts -- 5.4783 6.4634 2.0528 IR Inten -- 18.6664 6.0082 17.1452 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 2 9 0.01 -0.00 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 5 7 0.00 -0.04 0.04 0.00 0.08 -0.08 0.01 -0.02 0.01 6 7 -0.06 -0.01 -0.02 -0.14 -0.01 -0.08 -0.03 -0.00 -0.03 7 7 -0.00 0.03 -0.03 0.00 -0.05 0.05 0.01 0.00 -0.01 8 7 0.00 0.03 -0.04 -0.00 -0.06 0.07 -0.00 0.03 -0.03 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.05 -0.07 -0.02 0.04 0.07 0.03 -0.03 11 6 0.09 0.03 0.09 0.04 -0.01 -0.00 -0.12 0.00 -0.09 12 6 0.00 -0.01 -0.01 0.02 -0.03 0.02 -0.02 0.01 0.00 13 6 -0.06 -0.05 0.24 0.05 0.03 -0.11 -0.02 -0.01 0.03 14 6 -0.04 -0.00 0.01 -0.00 -0.01 -0.03 0.04 -0.02 -0.02 15 6 -0.03 0.01 -0.06 -0.01 -0.01 0.02 0.04 -0.01 0.09 16 6 0.14 0.05 -0.13 -0.07 -0.02 0.06 0.03 0.01 -0.01 17 6 -0.12 0.00 -0.12 0.07 -0.00 0.07 -0.03 -0.00 -0.02 18 6 0.13 0.01 0.09 0.28 0.02 0.20 0.05 0.01 0.03 19 6 -0.11 0.01 -0.13 0.06 -0.00 0.08 -0.03 0.00 -0.03 20 6 0.17 0.04 -0.08 -0.10 -0.02 0.03 0.04 0.01 -0.01 21 6 0.00 -0.03 0.02 -0.01 0.04 -0.03 0.01 -0.03 0.03 22 6 -0.02 0.00 -0.04 -0.05 0.00 -0.07 -0.02 -0.00 -0.00 23 6 -0.01 -0.04 0.20 0.00 0.02 -0.11 -0.00 -0.01 0.03 24 6 -0.09 0.01 -0.07 -0.17 0.01 -0.12 -0.02 -0.00 -0.01 25 6 -0.01 -0.01 0.02 0.02 0.01 -0.04 -0.03 0.01 0.02 26 6 0.03 0.00 0.01 0.06 0.01 0.00 0.01 0.00 -0.00 27 6 -0.03 -0.03 0.06 -0.08 -0.05 0.12 -0.02 -0.01 0.02 28 6 -0.02 -0.03 0.08 -0.05 -0.06 0.16 -0.01 -0.01 0.03 29 6 0.08 0.01 0.00 0.17 0.03 -0.01 0.03 0.01 -0.00 30 6 -0.03 0.02 -0.07 -0.05 0.04 -0.14 -0.00 0.01 -0.02 31 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.38 -0.16 -0.45 -0.11 0.21 -0.00 0.66 -0.16 0.52 33 1 -0.01 0.03 0.05 -0.05 0.27 0.03 0.02 -0.10 -0.08 34 1 -0.06 0.25 0.07 0.07 -0.32 -0.08 -0.04 0.12 0.03 35 1 0.06 -0.10 0.04 0.06 0.07 0.08 -0.06 0.19 0.01 36 1 0.04 -0.09 -0.14 -0.06 0.03 0.09 -0.07 0.13 0.16 37 1 0.12 0.01 -0.14 0.01 0.04 0.11 -0.12 -0.01 0.18 38 1 0.11 0.01 -0.17 -0.03 -0.00 0.03 -0.04 -0.00 0.08 39 1 -0.04 0.01 -0.04 -0.01 -0.00 -0.01 0.02 -0.00 0.03 40 1 0.06 0.01 0.02 -0.06 -0.01 -0.03 0.04 0.00 0.03 41 1 -0.14 -0.03 0.02 0.06 0.01 -0.02 -0.03 -0.01 0.02 42 1 0.04 -0.06 0.03 -0.08 0.11 -0.04 -0.02 -0.01 0.03 43 1 0.04 0.03 -0.08 0.11 0.06 -0.22 0.04 0.02 -0.05 44 1 0.03 -0.03 -0.00 -0.05 0.05 0.00 0.04 -0.02 -0.02 45 1 0.12 0.01 0.01 0.21 0.03 0.02 0.02 0.00 -0.00 46 1 0.00 -0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.02 47 1 0.11 0.06 -0.11 0.23 0.14 -0.26 0.04 0.03 -0.06 48 1 -0.04 -0.00 -0.01 -0.11 -0.01 -0.03 -0.03 -0.00 -0.01 103 104 105 A A A Frequencies -- 1414.2920 1425.6860 1458.3708 Red. masses -- 1.2836 4.0082 1.3706 Frc consts -- 1.5127 4.8000 1.7174 IR Inten -- 4.8043 28.4181 108.3861 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 0.01 0.01 -0.02 0.01 0.02 0.03 -0.05 -0.03 5 7 0.00 0.00 -0.01 -0.08 -0.01 0.09 -0.03 0.02 0.01 6 7 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.13 0.13 0.00 0.00 0.01 -0.01 8 7 0.00 0.00 0.00 0.02 -0.16 0.14 0.00 -0.02 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.01 0.04 -0.03 -0.03 -0.02 0.12 -0.00 11 6 0.03 0.02 0.04 -0.04 0.02 -0.01 0.03 -0.03 -0.01 12 6 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 -0.04 -0.03 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 14 6 -0.01 -0.09 -0.11 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 15 6 -0.02 -0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 0.00 16 6 0.01 0.00 -0.00 0.02 0.00 0.00 0.02 0.00 0.01 17 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 18 6 -0.02 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 20 6 0.01 0.00 -0.00 0.02 0.00 0.00 0.02 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.04 0.22 -0.18 0.01 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 0.01 -0.00 0.00 -0.01 24 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.21 -0.15 -0.07 0.01 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -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 -0.13 -0.08 -0.16 0.20 -0.15 0.11 -0.08 0.09 -0.03 33 1 -0.01 0.03 0.02 0.05 -0.23 0.20 -0.00 -0.07 0.16 34 1 0.01 -0.01 0.00 0.12 0.20 0.11 0.11 0.22 0.13 35 1 0.14 0.47 0.34 -0.03 0.05 -0.00 0.09 -0.02 0.07 36 1 -0.25 0.31 0.34 -0.01 0.03 0.01 -0.05 0.05 0.08 37 1 0.07 0.14 0.51 -0.03 -0.01 0.03 0.09 0.03 -0.00 38 1 0.05 0.00 -0.09 0.17 0.00 -0.30 -0.48 -0.05 0.76 39 1 0.00 0.00 0.01 0.02 0.00 0.03 0.01 -0.01 0.02 40 1 0.00 -0.00 0.00 0.02 -0.00 0.03 0.02 -0.00 0.03 41 1 -0.02 -0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.01 0.02 42 1 -0.01 0.01 0.00 0.40 -0.22 -0.20 0.03 0.01 -0.03 43 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.27 0.09 0.22 0.03 -0.03 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 47 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 48 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 106 107 108 A A A Frequencies -- 1466.8989 1482.3823 1493.1122 Red. masses -- 3.3280 2.0029 1.7525 Frc consts -- 4.2192 2.5932 2.3020 IR Inten -- 12.0456 20.2565 9.4332 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 0.00 -0.03 0.01 -0.00 0.03 3 9 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 4 8 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 7 0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.01 -0.01 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 8 7 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 9 7 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.00 -0.01 -0.04 0.03 -0.00 -0.00 -0.03 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.05 0.06 -0.04 -0.05 0.05 -0.04 13 6 -0.00 0.00 -0.00 0.01 0.02 -0.07 -0.00 -0.01 0.06 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 15 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.12 -0.00 0.11 -0.11 0.00 -0.10 17 6 0.00 -0.00 0.00 -0.08 -0.01 -0.00 0.07 0.01 0.01 18 6 -0.12 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.10 -0.02 0.00 0.08 0.02 -0.01 20 6 -0.00 -0.00 -0.00 0.10 0.01 0.03 -0.08 -0.01 -0.03 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.01 22 6 0.04 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.04 0.01 -0.10 0.04 -0.01 0.09 24 6 0.08 -0.01 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 26 6 0.20 0.07 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.17 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.16 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.04 0.05 -0.01 0.04 -0.04 0.01 33 1 0.00 -0.01 0.02 -0.01 -0.30 0.49 -0.01 -0.32 0.54 34 1 0.02 -0.02 0.00 0.59 -0.22 0.11 0.64 -0.09 0.18 35 1 -0.01 0.01 -0.00 -0.04 0.01 -0.03 -0.02 0.04 0.01 36 1 0.00 0.01 -0.01 0.03 -0.05 -0.03 0.00 -0.02 -0.00 37 1 -0.00 0.00 0.01 -0.06 -0.02 -0.01 -0.04 -0.01 0.02 38 1 0.02 0.00 -0.04 0.08 0.01 -0.16 -0.02 -0.00 0.00 39 1 0.00 0.00 0.00 0.05 -0.01 0.13 -0.05 0.01 -0.12 40 1 -0.00 -0.00 -0.00 0.05 -0.02 0.17 -0.04 0.02 -0.14 41 1 0.00 0.00 -0.00 -0.20 -0.06 0.13 0.17 0.05 -0.12 42 1 -0.00 -0.00 0.00 -0.04 0.02 0.02 -0.02 0.02 0.01 43 1 -0.09 -0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.00 -0.01 45 1 -0.50 -0.03 -0.15 0.01 0.00 0.00 0.01 0.00 0.00 46 1 0.06 0.13 -0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.02 0.13 -0.33 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.03 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1501.1867 1509.5535 1523.7610 Red. masses -- 1.0420 1.0870 4.0769 Frc consts -- 1.3835 1.4594 5.5771 IR Inten -- 5.5209 6.1249 29.1606 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 0.02 -0.02 -0.01 0.27 -0.18 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.13 0.10 0.04 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.07 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.02 -0.02 0.00 12 6 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.07 0.04 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.15 0.04 0.13 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.14 -0.10 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 0.05 0.09 0.08 -0.03 0.05 -0.05 0.05 -0.01 33 1 -0.00 -0.01 0.03 -0.01 0.02 0.01 -0.14 0.38 -0.12 34 1 0.03 -0.02 0.00 0.03 -0.05 -0.01 0.10 -0.32 -0.05 35 1 -0.06 -0.34 -0.21 0.54 -0.33 0.31 -0.14 0.10 -0.07 36 1 -0.01 0.60 -0.19 -0.21 -0.10 0.44 0.05 0.03 -0.10 37 1 0.59 0.24 0.10 0.25 -0.00 -0.40 -0.07 0.01 0.13 38 1 0.03 0.00 -0.05 0.03 0.00 -0.06 -0.20 -0.02 0.34 39 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 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 0.00 -0.02 0.01 0.03 -0.19 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 44 1 -0.00 0.00 -0.00 -0.03 0.01 0.02 -0.32 0.13 0.22 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 46 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 112 113 114 A A A Frequencies -- 1530.4774 1559.5204 1587.1863 Red. masses -- 3.4346 3.8956 4.6892 Frc consts -- 4.7401 5.5823 6.9599 IR Inten -- 9.8586 118.4058 78.2322 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 -0.07 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 5 7 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.12 -0.15 0.03 6 7 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.08 -0.04 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.13 -0.15 0.02 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.05 -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 -0.02 0.03 -0.01 13 6 -0.00 -0.00 0.00 0.22 0.03 0.03 -0.00 -0.00 0.00 14 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.12 -0.05 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 -0.10 -0.07 0.23 -0.00 -0.00 0.00 0.02 0.01 -0.02 19 6 0.00 0.00 0.00 -0.08 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 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.22 0.28 -0.05 22 6 0.07 0.05 -0.19 0.00 0.00 -0.00 -0.01 -0.00 0.01 23 6 -0.00 -0.00 0.00 0.25 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 25 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.24 0.16 0.09 26 6 0.09 0.00 0.04 -0.00 -0.00 0.00 0.01 0.00 0.00 27 6 0.08 0.07 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 0.03 0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.01 29 6 0.09 -0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.15 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 33 1 0.01 -0.02 0.00 -0.01 0.05 0.01 -0.03 0.14 -0.07 34 1 -0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.10 0.06 -0.04 35 1 0.07 -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 -0.01 -0.00 -0.00 -0.03 0.00 0.01 -0.00 39 1 -0.00 -0.00 -0.00 0.44 0.02 0.37 -0.00 -0.00 -0.01 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.24 -0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.08 -0.03 -0.00 0.00 0.00 42 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.43 -0.39 -0.05 43 1 -0.27 -0.07 0.04 -0.00 0.00 -0.00 0.02 0.01 -0.01 44 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.42 -0.17 -0.30 45 1 -0.31 -0.07 0.03 -0.00 -0.00 0.00 -0.03 -0.01 0.00 46 1 -0.27 -0.18 0.38 -0.00 -0.00 0.00 -0.02 -0.01 0.02 47 1 -0.24 -0.15 0.31 -0.00 -0.00 0.00 -0.02 -0.01 0.02 48 1 -0.38 -0.09 0.07 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 115 116 117 A A A Frequencies -- 1588.6251 1601.8026 1637.4315 Red. masses -- 4.4967 9.1752 7.5811 Frc consts -- 6.6864 13.8702 11.9759 IR Inten -- 11.0771 29.6209 0.8870 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.02 -0.00 0.00 -0.39 -0.12 0.18 -0.11 -0.04 0.07 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 11 6 -0.02 -0.00 -0.01 -0.11 -0.03 -0.02 -0.03 -0.01 -0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.08 0.02 -0.01 0.58 0.16 -0.17 0.16 0.05 -0.06 16 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.21 -0.09 0.24 0.04 0.03 -0.10 -0.01 0.03 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.07 0.05 -0.18 -0.05 -0.03 0.10 -0.01 -0.02 0.07 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.21 0.07 -0.10 -0.06 0.02 -0.09 0.18 -0.09 0.35 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.11 0.00 -0.05 0.09 -0.00 0.05 -0.18 0.03 -0.16 27 6 0.01 -0.03 0.08 0.01 -0.03 0.08 -0.01 0.08 -0.24 28 6 -0.05 -0.06 0.14 -0.02 0.03 -0.09 -0.01 -0.09 0.24 29 6 -0.15 -0.02 -0.01 -0.10 0.00 -0.06 0.17 -0.02 0.14 30 6 0.13 0.05 -0.09 0.09 -0.03 0.13 -0.15 0.08 -0.30 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.03 0.00 -0.01 -0.32 0.01 -0.19 -0.10 -0.00 -0.06 33 1 -0.00 0.01 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 34 1 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.00 35 1 0.02 -0.01 0.01 0.10 -0.04 0.05 0.02 -0.01 0.02 36 1 -0.01 0.02 0.02 -0.08 0.11 0.14 -0.02 0.02 0.03 37 1 0.02 0.00 -0.00 0.11 0.02 -0.02 0.02 0.00 -0.00 38 1 -0.00 -0.00 0.01 -0.01 -0.00 0.04 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.03 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.28 -0.07 0.07 0.05 -0.00 0.04 0.03 0.00 0.06 44 1 0.03 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.43 0.07 -0.03 -0.17 -0.03 0.03 0.25 0.10 -0.15 46 1 0.21 0.11 -0.21 0.10 0.03 -0.04 -0.26 -0.08 0.11 47 1 0.23 0.14 -0.28 -0.10 -0.02 0.01 0.29 0.11 -0.17 48 1 0.38 0.06 0.02 0.14 0.04 -0.05 -0.23 -0.08 0.13 118 119 120 A A A Frequencies -- 1672.4507 1691.9636 1705.4385 Red. masses -- 8.9019 6.1037 7.7139 Frc consts -- 14.6702 10.2951 13.2189 IR Inten -- 38.1005 55.4599 131.9218 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.01 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.08 0.09 -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 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.15 -0.07 0.24 -0.01 -0.00 0.00 0.36 0.06 0.01 17 6 0.08 -0.03 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 -0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.05 -0.29 0.00 0.00 -0.00 -0.32 -0.02 -0.17 20 6 0.15 0.07 -0.23 0.01 0.00 -0.00 -0.34 -0.06 0.03 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 -0.09 -0.11 0.46 -0.00 -0.00 0.00 0.25 0.04 0.04 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 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 -0.22 -0.10 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 39 1 -0.29 -0.04 -0.07 0.00 -0.00 0.00 -0.17 0.02 -0.29 40 1 0.31 0.05 -0.00 0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.26 -0.02 -0.14 -0.01 -0.00 0.00 0.31 0.09 -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 -0.37 -0.02 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.13 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.09 0.13 -0.31 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.02 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2377.5903 3084.5624 3104.6194 Red. masses -- 12.6761 1.0359 1.0844 Frc consts -- 42.2191 5.8071 6.1584 IR Inten -- 64.4823 18.0519 2.5794 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.50 -0.17 0.23 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.01 -0.04 -0.03 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.04 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.70 0.24 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 -0.02 0.03 -0.61 -0.39 0.68 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 35 1 -0.00 0.00 -0.00 -0.29 -0.18 0.31 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.57 0.07 0.26 -0.01 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.22 0.56 -0.19 -0.01 0.01 -0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3119.2279 3168.5907 3197.2399 Red. masses -- 1.0624 1.1034 1.1027 Frc consts -- 6.0901 6.5271 6.6415 IR Inten -- 15.6371 20.0877 3.1363 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 -0.02 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -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 0.03 0.01 0.01 -0.01 -0.05 -0.03 0.06 33 1 0.84 0.19 0.07 -0.00 -0.00 -0.00 0.12 0.03 0.01 34 1 -0.18 -0.19 0.42 0.00 0.00 -0.00 0.07 0.08 -0.19 35 1 0.00 0.00 -0.00 0.03 -0.00 -0.01 -0.53 -0.33 0.59 36 1 -0.00 -0.00 -0.00 -0.63 -0.09 -0.28 -0.29 -0.03 -0.14 37 1 -0.00 0.00 -0.00 -0.24 0.64 -0.21 0.11 -0.26 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3198.4266 3221.0895 3233.0766 Red. masses -- 1.1043 1.0885 1.0896 Frc consts -- 6.6561 6.6540 6.7105 IR Inten -- 0.6357 5.5682 0.9459 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 0.03 -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 0.02 0.01 -0.01 -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 0.04 -0.00 0.03 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 0.02 -0.07 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.45 -0.10 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.29 -0.31 0.73 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.14 -0.08 0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.07 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.03 -0.07 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.31 0.84 0.00 0.02 -0.05 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.44 0.02 -0.28 47 1 0.00 -0.00 0.00 -0.37 0.02 -0.23 0.02 -0.00 0.01 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.02 -0.29 0.80 130 131 132 A A A Frequencies -- 3241.5810 3243.9775 3248.4336 Red. masses -- 1.0959 1.0885 1.0960 Frc consts -- 6.7850 6.7487 6.8140 IR Inten -- 3.3786 0.0900 1.7413 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.04 -0.02 0.05 -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 -0.01 0.01 -0.05 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 0.01 -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 -0.06 0.00 -0.04 28 6 -0.07 0.00 -0.04 -0.00 -0.00 0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.51 0.19 -0.55 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.03 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.20 -0.08 0.59 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.15 0.41 0.00 -0.00 0.00 0.00 0.01 -0.04 46 1 0.06 -0.00 0.04 0.00 -0.00 0.00 0.72 -0.03 0.45 47 1 0.76 -0.04 0.47 0.00 -0.00 0.00 -0.07 0.00 -0.04 48 1 -0.00 -0.02 0.05 -0.00 -0.00 0.00 -0.01 -0.18 0.49 133 134 135 A A A Frequencies -- 3256.3986 3264.5235 3291.6918 Red. masses -- 1.0958 1.0940 1.0971 Frc consts -- 6.8463 6.8694 7.0035 IR Inten -- 2.9722 1.1440 1.2199 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.04 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 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 -0.03 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 -0.42 -0.16 0.45 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.64 -0.25 0.72 -0.00 -0.00 0.00 41 1 0.25 -0.10 0.72 0.01 -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 -0.33 0.74 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 0.02 -0.33 0.33 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 -- 3295.9531 3297.3356 3635.9031 Red. masses -- 1.1008 1.0949 1.0672 Frc consts -- 7.0456 7.0137 8.3126 IR Inten -- 1.8177 3.5562 316.5103 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 -0.02 -0.02 0.04 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 -0.00 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 -0.00 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 0.01 -0.00 -0.00 0.00 0.00 -0.14 0.98 -0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.18 0.17 -0.39 -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 0.04 -0.62 0.63 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.02 0.04 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 -- 6379.89091******************** X 0.99965 0.02516 -0.00849 Y -0.01875 0.89517 0.44533 Z 0.01881 -0.44501 0.89533 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01358 0.00304 0.00290 Rotational constants (GHZ): 0.28288 0.06337 0.06044 Zero-point vibrational energy 950782.4 (Joules/Mol) 227.24245 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.34 31.12 35.78 51.33 52.95 (Kelvin) 71.94 79.93 94.93 103.09 136.97 175.90 198.02 208.64 233.23 273.27 295.43 307.17 336.46 347.45 355.83 402.38 411.66 419.85 440.53 466.02 500.00 528.53 564.54 585.92 588.79 613.86 639.40 673.20 697.40 749.24 765.81 779.72 818.74 822.42 846.64 871.93 891.83 909.66 921.17 936.41 950.27 976.09 1000.67 1012.08 1037.87 1045.83 1058.00 1092.17 1117.05 1128.39 1132.62 1135.05 1209.02 1222.05 1222.49 1235.73 1262.94 1271.86 1310.65 1340.25 1346.66 1400.35 1409.28 1413.90 1434.04 1439.62 1448.52 1472.74 1498.36 1514.49 1528.87 1555.50 1568.25 1619.72 1640.13 1655.57 1661.64 1690.63 1705.35 1713.94 1746.95 1754.55 1789.94 1795.09 1797.06 1825.95 1840.50 1914.23 1928.17 1930.58 1935.58 1950.43 1970.14 1995.54 1996.04 2004.36 2029.19 2034.85 2051.24 2098.27 2110.54 2132.82 2148.26 2159.87 2171.91 2192.35 2202.02 2243.80 2283.61 2285.68 2304.64 2355.90 2406.28 2434.36 2453.75 3420.82 4438.00 4466.85 4487.87 4558.90 4600.12 4601.82 4634.43 4651.68 4663.91 4667.36 4673.77 4685.23 4696.92 4736.01 4742.14 4744.13 5231.25 Zero-point correction= 0.362134 (Hartree/Particle) Thermal correction to Energy= 0.388358 Thermal correction to Enthalpy= 0.389302 Thermal correction to Gibbs Free Energy= 0.301920 Sum of electronic and zero-point Energies= -1793.406941 Sum of electronic and thermal Energies= -1793.380717 Sum of electronic and thermal Enthalpies= -1793.379773 Sum of electronic and thermal Free Energies= -1793.467155 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.698 100.567 183.910 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.937 Vibrational 241.921 94.605 102.858 Vibration 1 0.593 1.987 7.758 Vibration 2 0.593 1.985 6.479 Vibration 3 0.593 1.985 6.202 Vibration 4 0.594 1.982 5.486 Vibration 5 0.594 1.982 5.424 Vibration 6 0.595 1.978 4.817 Vibration 7 0.596 1.975 4.609 Vibration 8 0.597 1.970 4.270 Vibration 9 0.598 1.968 4.107 Vibration 10 0.603 1.953 3.550 Vibration 11 0.610 1.931 3.064 Vibration 12 0.614 1.916 2.837 Vibration 13 0.616 1.908 2.737 Vibration 14 0.622 1.889 2.525 Vibration 15 0.633 1.854 2.228 Vibration 16 0.640 1.832 2.085 Vibration 17 0.644 1.820 2.014 Vibration 18 0.654 1.789 1.849 Vibration 19 0.658 1.777 1.792 Vibration 20 0.661 1.767 1.750 Vibration 21 0.680 1.711 1.536 Vibration 22 0.684 1.699 1.497 Vibration 23 0.687 1.689 1.463 Vibration 24 0.697 1.662 1.383 Vibration 25 0.708 1.628 1.290 Vibration 26 0.725 1.580 1.177 Vibration 27 0.740 1.539 1.091 Vibration 28 0.760 1.486 0.991 Vibration 29 0.772 1.454 0.936 Vibration 30 0.774 1.450 0.929 Vibration 31 0.788 1.412 0.870 Vibration 32 0.804 1.373 0.813 Vibration 33 0.825 1.321 0.743 Vibration 34 0.841 1.284 0.697 Vibration 35 0.876 1.204 0.608 Vibration 36 0.887 1.179 0.582 Vibration 37 0.897 1.157 0.561 Vibration 38 0.925 1.098 0.506 Vibration 39 0.928 1.093 0.501 Vibration 40 0.946 1.056 0.470 Vibration 41 0.965 1.019 0.439 Vibration 42 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.133787-138 -138.873585 -319.768248 Total V=0 0.496931D+28 27.696296 63.773078 Vib (Bot) 0.141256-154 -154.849993 -356.555287 Vib (Bot) 1 0.182401D+02 1.261026 2.903621 Vib (Bot) 2 0.957778D+01 0.981265 2.259446 Vib (Bot) 3 0.832727D+01 0.920503 2.119536 Vib (Bot) 4 0.580181D+01 0.763563 1.758170 Vib (Bot) 5 0.562334D+01 0.749994 1.726926 Vib (Bot) 6 0.413412D+01 0.616383 1.419274 Vib (Bot) 7 0.371917D+01 0.570446 1.313501 Vib (Bot) 8 0.312739D+01 0.495182 1.140199 Vib (Bot) 9 0.287767D+01 0.459041 1.056981 Vib (Bot) 10 0.215768D+01 0.333987 0.769034 Vib (Bot) 11 0.167064D+01 0.222883 0.513206 Vib (Bot) 12 0.147832D+01 0.169768 0.390905 Vib (Bot) 13 0.140025D+01 0.146206 0.336653 Vib (Bot) 14 0.124630D+01 0.095624 0.220182 Vib (Bot) 15 0.105377D+01 0.022745 0.052371 Vib (Bot) 16 0.969070D+00 -0.013645 -0.031419 Vib (Bot) 17 0.928996D+00 -0.031986 -0.073651 Vib (Bot) 18 0.840816D+00 -0.075299 -0.173382 Vib (Bot) 19 0.811420D+00 -0.090754 -0.208970 Vib (Bot) 20 0.790167D+00 -0.102281 -0.235511 Vib (Bot) 21 0.687592D+00 -0.162669 -0.374559 Vib (Bot) 22 0.669773D+00 -0.174073 -0.400817 Vib (Bot) 23 0.654693D+00 -0.183963 -0.423590 Vib (Bot) 24 0.618941D+00 -0.208351 -0.479746 Vib (Bot) 25 0.579009D+00 -0.237315 -0.546437 Vib (Bot) 26 0.531754D+00 -0.274289 -0.631574 Vib (Bot) 27 0.496495D+00 -0.304085 -0.700182 Vib (Bot) 28 0.456766D+00 -0.340306 -0.783584 Vib (Bot) 29 0.435340D+00 -0.361172 -0.831628 Vib (Bot) 30 0.432581D+00 -0.363932 -0.837985 Vib (Bot) 31 0.409447D+00 -0.387802 -0.892948 Vib (Bot) 32 0.387628D+00 -0.411585 -0.947709 Vib (Bot) 33 0.361129D+00 -0.442338 -1.018520 Vib (Bot) 34 0.343643D+00 -0.463892 -1.068151 Vib (Bot) 35 0.309755D+00 -0.508982 -1.171974 Vib (Bot) 36 0.299836D+00 -0.523116 -1.204519 Vib (Bot) 37 0.291818D+00 -0.534888 -1.231625 Vib (Bot) 38 0.270712D+00 -0.567493 -1.306701 Vib (Bot) 39 0.268822D+00 -0.570536 -1.313707 Vib (Bot) 40 0.256764D+00 -0.590465 -1.359597 Vib (Bot) 41 0.244866D+00 -0.611072 -1.407046 Vib (Bot) 42 0.235965D+00 -0.627153 -1.444073 Vib (V=0) 0.524672D+12 11.719888 26.986039 Vib (V=0) 1 0.187469D+02 1.272930 2.931029 Vib (V=0) 2 0.100908D+02 1.003927 2.311627 Vib (V=0) 3 0.884227D+01 0.946564 2.179544 Vib (V=0) 4 0.632332D+01 0.800945 1.844244 Vib (V=0) 5 0.614553D+01 0.788559 1.815724 Vib (V=0) 6 0.466424D+01 0.668781 1.539925 Vib (V=0) 7 0.425263D+01 0.628658 1.447538 Vib (V=0) 8 0.366711D+01 0.564324 1.299403 Vib (V=0) 9 0.342079D+01 0.534126 1.229870 Vib (V=0) 10 0.271486D+01 0.433747 0.998739 Vib (V=0) 11 0.224386D+01 0.350995 0.808196 Vib (V=0) 12 0.206058D+01 0.313990 0.722989 Vib (V=0) 13 0.198684D+01 0.298164 0.686548 Vib (V=0) 14 0.184286D+01 0.265492 0.611318 Vib (V=0) 15 0.166637D+01 0.221772 0.510649 Vib (V=0) 16 0.159046D+01 0.201522 0.464021 Vib (V=0) 17 0.155500D+01 0.191732 0.441478 Vib (V=0) 18 0.147825D+01 0.169748 0.390859 Vib (V=0) 19 0.145310D+01 0.162296 0.373700 Vib (V=0) 20 0.143507D+01 0.156874 0.361217 Vib (V=0) 21 0.135017D+01 0.130387 0.300228 Vib (V=0) 22 0.133582D+01 0.125748 0.289545 Vib (V=0) 23 0.132379D+01 0.121818 0.280495 Vib (V=0) 24 0.129567D+01 0.112494 0.259026 Vib (V=0) 25 0.126502D+01 0.102097 0.235086 Vib (V=0) 26 0.122991D+01 0.089872 0.206937 Vib (V=0) 27 0.120463D+01 0.080855 0.186175 Vib (V=0) 28 0.117723D+01 0.070860 0.163161 Vib (V=0) 29 0.116296D+01 0.065566 0.150972 Vib (V=0) 30 0.116116D+01 0.064890 0.149416 Vib (V=0) 31 0.114626D+01 0.059282 0.136501 Vib (V=0) 32 0.113266D+01 0.054099 0.124567 Vib (V=0) 33 0.111678D+01 0.047967 0.110447 Vib (V=0) 34 0.110670D+01 0.044032 0.101387 Vib (V=0) 35 0.108817D+01 0.036698 0.084501 Vib (V=0) 36 0.108301D+01 0.034633 0.079745 Vib (V=0) 37 0.107893D+01 0.032993 0.075968 Vib (V=0) 38 0.106858D+01 0.028808 0.066332 Vib (V=0) 39 0.106768D+01 0.028443 0.065492 Vib (V=0) 40 0.106207D+01 0.026155 0.060224 Vib (V=0) 41 0.105674D+01 0.023968 0.055188 Vib (V=0) 42 0.105288D+01 0.022380 0.051532 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263672D+08 7.421065 17.087633 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 0.000000361 0.000000292 2 9 -0.000000223 0.000000460 0.000000095 3 9 -0.000000297 0.000000269 -0.000000716 4 8 0.000000276 -0.000000427 -0.000000058 5 7 0.000000218 0.000000455 -0.000001055 6 7 0.000000137 0.000000005 0.000000657 7 7 0.000000416 -0.000000416 0.000000026 8 7 -0.000000109 0.000000696 -0.000001166 9 7 0.000000115 -0.000000837 0.000000666 10 6 0.000000016 -0.000000080 -0.000000247 11 6 -0.000000184 -0.000000201 -0.000000371 12 6 -0.000000030 0.000000101 -0.000000430 13 6 -0.000000181 0.000000342 -0.000000653 14 6 -0.000000584 0.000000061 0.000000042 15 6 0.000000413 0.000000139 0.000000268 16 6 0.000000071 0.000000284 -0.000000390 17 6 0.000000867 0.000000018 -0.000000135 18 6 -0.000001261 -0.000000318 0.000000528 19 6 -0.000000670 0.000000253 -0.000000329 20 6 -0.000000312 -0.000000021 -0.000000815 21 6 0.000000304 0.000000137 -0.000000443 22 6 0.000000383 0.000000251 0.000000623 23 6 0.000000716 0.000000115 0.000000005 24 6 0.000000529 0.000000179 0.000000139 25 6 0.000000060 0.000000404 -0.000000841 26 6 0.000000124 0.000000070 -0.000000064 27 6 -0.000000399 -0.000000526 0.000000404 28 6 -0.000000823 -0.000000493 0.000000825 29 6 0.000000627 -0.000000297 0.000000373 30 6 -0.000000054 -0.000000541 0.000000364 31 6 0.000000235 -0.000000537 0.000000668 32 1 -0.000000334 0.000000204 0.000000267 33 1 -0.000000056 0.000000268 -0.000000167 34 1 -0.000000253 0.000000304 -0.000000009 35 1 0.000000011 -0.000000251 0.000000391 36 1 0.000000357 -0.000000011 0.000000399 37 1 -0.000000094 -0.000000106 0.000000498 38 1 0.000000043 0.000000199 -0.000000254 39 1 0.000000033 -0.000000231 -0.000000107 40 1 0.000000012 0.000000560 -0.000000561 41 1 0.000000417 -0.000000087 -0.000000268 42 1 -0.000000112 0.000000518 -0.000000575 43 1 -0.000000686 0.000000221 0.000000098 44 1 0.000000335 -0.000000041 -0.000000734 45 1 -0.000000216 -0.000000120 0.000000953 46 1 0.000000401 -0.000000404 0.000000474 47 1 0.000000088 -0.000000219 0.000000818 48 1 0.000000247 -0.000000711 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000432 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 --- 0.00004 0.00010 0.00015 0.00036 0.00046 Eigenvalues --- 0.00075 0.00096 0.00113 0.00148 0.00200 Eigenvalues --- 0.00232 0.00266 0.00555 0.00733 0.00828 Eigenvalues --- 0.00894 0.00999 0.01185 0.01387 0.01465 Eigenvalues --- 0.01470 0.01617 0.01697 0.01944 0.02252 Eigenvalues --- 0.02398 0.02643 0.02724 0.02879 0.03224 Eigenvalues --- 0.03244 0.03404 0.03547 0.03817 0.04017 Eigenvalues --- 0.04567 0.04698 0.04928 0.05268 0.05587 Eigenvalues --- 0.05793 0.05947 0.06074 0.06280 0.06399 Eigenvalues --- 0.06418 0.06864 0.07188 0.07760 0.08061 Eigenvalues --- 0.08238 0.08273 0.08759 0.09020 0.09266 Eigenvalues --- 0.09327 0.09701 0.10828 0.10884 0.10953 Eigenvalues --- 0.11509 0.11773 0.12132 0.12478 0.13666 Eigenvalues --- 0.13723 0.15487 0.16016 0.16313 0.17236 Eigenvalues --- 0.18169 0.19017 0.19201 0.19360 0.20431 Eigenvalues --- 0.20923 0.21481 0.21990 0.22095 0.22514 Eigenvalues --- 0.24809 0.25711 0.26053 0.26455 0.27058 Eigenvalues --- 0.28039 0.29384 0.30104 0.31051 0.33077 Eigenvalues --- 0.35698 0.37235 0.38767 0.44217 0.44830 Eigenvalues --- 0.46529 0.48126 0.53672 0.59091 0.60418 Eigenvalues --- 0.62512 0.66275 0.66770 0.69592 0.69808 Eigenvalues --- 0.71254 0.72367 0.74636 0.78082 0.79135 Eigenvalues --- 0.80593 0.83547 0.86557 0.87040 0.87492 Eigenvalues --- 0.89417 0.90918 0.92610 0.93981 0.97848 Eigenvalues --- 0.99064 1.00298 1.00519 1.04053 1.07147 Eigenvalues --- 1.12762 1.13999 1.16224 1.16471 1.21335 Eigenvalues --- 1.24933 1.26896 1.30418 1.31685 1.31759 Eigenvalues --- 1.32446 1.37715 2.72862 Angle between quadratic step and forces= 86.99 degrees. Linear search not attempted -- first point. B after Tr= 0.000002 0.000009 0.000002 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 1.36168 -0.00000 0.00000 -0.00001 -0.00000 1.36168 Y1 -3.22881 0.00000 0.00000 -0.00058 -0.00063 -3.22943 Z1 4.89989 0.00000 0.00000 -0.00007 -0.00010 4.89979 X2 -6.70244 -0.00000 0.00000 0.00002 0.00003 -6.70241 Y2 -1.83826 0.00000 0.00000 0.00011 0.00007 -1.83819 Z2 3.34621 0.00000 0.00000 0.00006 0.00004 3.34625 X3 -13.20299 -0.00000 0.00000 -0.00010 -0.00009 -13.20308 Y3 -1.77405 0.00000 0.00000 0.00045 0.00047 -1.77357 Z3 -2.63950 -0.00000 0.00000 0.00020 0.00018 -2.63932 X4 -1.53058 0.00000 0.00000 0.00005 0.00005 -1.53052 Y4 0.42783 -0.00000 0.00000 -0.00034 -0.00031 0.42752 Z4 -2.38993 -0.00000 0.00000 -0.00010 -0.00009 -2.39002 X5 -3.91379 0.00000 0.00000 0.00035 0.00035 -3.91344 Y5 3.76574 0.00000 0.00000 -0.00008 -0.00009 3.76565 Z5 1.36375 -0.00000 0.00000 -0.00015 -0.00011 1.36364 X6 2.90545 0.00000 0.00000 -0.00010 -0.00009 2.90536 Y6 -2.04294 0.00000 0.00000 -0.00020 -0.00019 -2.04313 Z6 0.46777 0.00000 0.00000 0.00001 -0.00001 0.46776 X7 -3.36825 0.00000 0.00000 0.00046 0.00045 -3.36780 Y7 5.10506 -0.00000 0.00000 -0.00016 -0.00015 5.10491 Z7 -0.73522 0.00000 0.00000 -0.00018 -0.00012 -0.73534 X8 -6.74913 -0.00000 0.00000 0.00058 0.00058 -6.74856 Y8 6.77484 0.00000 0.00000 0.00014 0.00012 6.77497 Z8 1.25478 -0.00000 0.00000 -0.00021 -0.00013 1.25465 X9 16.21251 0.00000 0.00000 -0.00041 -0.00041 16.21209 Y9 1.93684 -0.00000 0.00000 0.00089 0.00096 1.93780 Z9 -3.16699 0.00000 0.00000 0.00012 0.00014 -3.16685 X10 -2.85281 0.00000 0.00000 0.00004 0.00005 -2.85276 Y10 -0.45256 -0.00000 0.00000 -0.00020 -0.00019 -0.45276 Z10 -0.27162 -0.00000 0.00000 -0.00005 -0.00005 -0.27167 X11 -1.67764 -0.00000 0.00000 -0.00009 -0.00008 -1.67772 Y11 -3.04146 -0.00000 0.00000 -0.00025 -0.00024 -3.04170 Z11 0.48976 -0.00000 0.00000 0.00001 -0.00002 0.48974 X12 -2.54236 -0.00000 0.00000 0.00020 0.00020 -2.54216 Y12 1.46953 0.00000 0.00000 -0.00016 -0.00018 1.46936 Z12 1.90489 -0.00000 0.00000 -0.00010 -0.00009 1.90481 X13 -5.65509 -0.00000 0.00000 0.00001 0.00001 -5.65507 Y13 -0.82064 0.00000 0.00000 -0.00005 -0.00004 -0.82068 Z13 -0.88751 -0.00000 0.00000 0.00002 0.00001 -0.88750 X14 -1.51841 -0.00000 0.00000 -0.00020 -0.00019 -1.51861 Y14 -4.81325 0.00000 0.00000 -0.00032 -0.00029 -4.81354 Z14 -1.78483 0.00000 0.00000 0.00006 0.00001 -1.78482 X15 0.88333 0.00000 0.00000 -0.00007 -0.00006 0.88327 Y15 -2.72223 0.00000 0.00000 -0.00033 -0.00034 -2.72257 Z15 1.66787 0.00000 0.00000 -0.00001 -0.00004 1.66783 X16 -7.44521 0.00000 0.00000 -0.00000 0.00000 -7.44520 Y16 -1.49060 0.00000 0.00000 0.00011 0.00010 -1.49049 Z16 0.92395 -0.00000 0.00000 0.00007 0.00005 0.92400 X17 -6.54236 0.00000 0.00000 -0.00002 -0.00001 -6.54238 Y17 -0.49336 0.00000 0.00000 -0.00005 -0.00001 -0.49337 Z17 -3.34883 -0.00000 0.00000 0.00003 0.00002 -3.34881 X18 4.96714 -0.00000 0.00000 -0.00008 -0.00008 4.96706 Y18 -1.87019 -0.00000 0.00000 -0.00026 -0.00026 -1.87045 Z18 2.03997 0.00000 0.00000 -0.00000 -0.00002 2.03995 X19 -9.98512 -0.00000 0.00000 -0.00004 -0.00003 -9.98515 Y19 -1.82150 0.00000 0.00000 0.00029 0.00028 -1.82122 Z19 0.39771 -0.00000 0.00000 0.00013 0.00011 0.39782 X20 -9.07470 -0.00000 0.00000 -0.00005 -0.00005 -9.07475 Y20 -0.80770 -0.00000 0.00000 0.00011 0.00015 -0.80755 Z20 -3.97456 -0.00000 0.00000 0.00008 0.00008 -3.97448 X21 -5.94418 0.00000 0.00000 0.00043 0.00043 -5.94375 Y21 4.77277 0.00000 0.00000 0.00010 0.00007 4.77285 Z21 2.50687 -0.00000 0.00000 -0.00017 -0.00012 2.50675 X22 4.48136 0.00000 0.00000 -0.00003 -0.00003 4.48133 Y22 -2.44200 0.00000 0.00000 -0.00048 -0.00051 -2.44251 Z22 4.52314 0.00000 0.00000 -0.00004 -0.00007 4.52307 X23 -10.76040 0.00000 0.00000 -0.00006 -0.00006 -10.76045 Y23 -1.46580 0.00000 0.00000 0.00029 0.00030 -1.46549 Z23 -2.08088 0.00000 0.00000 0.00013 0.00012 -2.08075 X24 7.40091 0.00000 0.00000 -0.00013 -0.00013 7.40078 Y24 -1.08435 0.00000 0.00000 -0.00005 -0.00004 -1.08439 Z24 0.96272 0.00000 0.00000 0.00003 0.00001 0.96274 X25 -5.12225 0.00000 0.00000 0.00059 0.00058 -5.12166 Y25 6.88849 0.00000 0.00000 -0.00003 -0.00002 6.88847 Z25 -0.71193 -0.00000 0.00000 -0.00021 -0.00014 -0.71207 X26 9.65165 0.00000 0.00000 -0.00017 -0.00016 9.65149 Y26 -1.19722 0.00000 0.00000 0.00033 0.00033 -1.19689 Z26 2.35282 -0.00000 0.00000 0.00011 0.00010 2.35292 X27 7.47885 -0.00000 0.00000 -0.00016 -0.00016 7.47869 Y27 -0.18698 -0.00000 0.00000 -0.00021 -0.00017 -0.18716 Z27 -1.52784 0.00000 0.00000 -0.00003 -0.00003 -1.52787 X28 11.91765 -0.00000 0.00000 -0.00023 -0.00023 11.91742 Y28 -0.42098 -0.00000 0.00000 0.00056 0.00057 -0.42041 Z28 1.30004 0.00000 0.00000 0.00014 0.00014 1.30018 X29 9.73762 0.00000 0.00000 -0.00022 -0.00022 9.73740 Y29 0.59166 -0.00000 0.00000 0.00001 0.00006 0.59172 Z29 -2.59768 0.00000 0.00000 -0.00000 0.00000 -2.59768 X30 11.97541 -0.00000 0.00000 -0.00026 -0.00026 11.97515 Y30 0.48343 -0.00000 0.00000 0.00040 0.00044 0.48387 Z30 -1.18836 0.00000 0.00000 0.00008 0.00009 -1.18827 X31 14.31209 0.00000 0.00000 -0.00034 -0.00034 14.31175 Y31 1.28495 -0.00000 0.00000 0.00067 0.00072 1.28567 Z31 -2.28137 0.00000 0.00000 0.00011 0.00013 -2.28124 X32 -2.93567 -0.00000 0.00000 -0.00012 -0.00011 -2.93579 Y32 -3.85660 0.00000 0.00000 -0.00014 -0.00015 -3.85675 Z32 1.91750 0.00000 0.00000 0.00004 0.00000 1.91750 X33 -0.53517 -0.00000 0.00000 0.00023 0.00023 -0.53495 Y33 1.91873 0.00000 0.00000 -0.00029 -0.00031 1.91842 Z33 2.09229 -0.00000 0.00000 -0.00014 -0.00011 2.09217 X34 -3.24548 -0.00000 0.00000 0.00016 0.00016 -3.24532 Y34 0.71667 0.00000 0.00000 -0.00007 -0.00010 0.71657 Z34 3.68828 -0.00000 0.00000 -0.00008 -0.00007 3.68822 X35 -0.23591 0.00000 0.00000 -0.00015 -0.00014 -0.23606 Y35 -4.02184 -0.00000 0.00000 -0.00044 -0.00040 -4.02224 Z35 -3.19129 0.00000 0.00000 0.00004 -0.00000 -3.19129 X36 -3.38233 0.00000 0.00000 -0.00022 -0.00021 -3.38254 Y36 -5.06311 -0.00000 0.00000 -0.00023 -0.00019 -5.06330 Z36 -2.63979 0.00000 0.00000 0.00007 0.00002 -2.63977 X37 -0.80776 -0.00000 0.00000 -0.00032 -0.00031 -0.80808 Y37 -6.66220 -0.00000 0.00000 -0.00035 -0.00033 -6.66253 Z37 -1.19986 0.00000 0.00000 0.00012 0.00005 -1.19981 X38 -1.84040 0.00000 0.00000 0.00019 0.00019 -1.84021 Y38 2.24130 0.00000 0.00000 -0.00032 -0.00029 2.24102 Z38 -2.50837 -0.00000 0.00000 -0.00013 -0.00010 -2.50847 X39 -5.17380 0.00000 0.00000 -0.00001 -0.00001 -5.17381 Y39 0.00989 -0.00000 0.00000 -0.00018 -0.00012 0.00977 Z39 -4.78824 -0.00000 0.00000 -0.00001 -0.00001 -4.78825 X40 -11.30955 0.00000 0.00000 -0.00005 -0.00004 -11.30959 Y40 -2.33527 0.00000 0.00000 0.00043 0.00040 -2.33487 Z40 1.87118 -0.00000 0.00000 0.00016 0.00014 1.87132 X41 -9.75107 0.00000 0.00000 -0.00007 -0.00006 -9.75113 Y41 -0.54986 -0.00000 0.00000 0.00011 0.00017 -0.54969 Z41 -5.89075 -0.00000 0.00000 0.00009 0.00008 -5.89067 X42 -6.74516 -0.00000 0.00000 0.00037 0.00037 -6.74479 Y42 3.99408 0.00000 0.00000 0.00020 0.00015 3.99424 Z42 4.21800 -0.00000 0.00000 -0.00015 -0.00011 4.21789 X43 5.76113 -0.00000 0.00000 -0.00002 -0.00001 5.76111 Y43 -2.42576 0.00000 0.00000 -0.00059 -0.00064 -2.42640 Z43 6.11423 0.00000 0.00000 -0.00006 -0.00008 6.11415 X44 -5.21093 0.00000 0.00000 0.00070 0.00069 -5.21024 Y44 8.32084 -0.00000 0.00000 -0.00005 -0.00003 8.32081 Z44 -2.16610 -0.00000 0.00000 -0.00025 -0.00015 -2.16626 X45 9.64479 -0.00000 0.00000 -0.00014 -0.00014 9.64465 Y45 -1.92062 -0.00000 0.00000 0.00050 0.00047 -1.92015 Z45 4.27237 0.00000 0.00000 0.00017 0.00015 4.27252 X46 5.73112 0.00000 0.00000 -0.00013 -0.00013 5.73099 Y46 -0.11185 -0.00000 0.00000 -0.00049 -0.00045 -0.11230 Z46 -2.59657 0.00000 0.00000 -0.00009 -0.00009 -2.59667 X47 13.65503 0.00000 0.00000 -0.00026 -0.00026 13.65477 Y47 -0.51690 -0.00000 0.00000 0.00087 0.00087 -0.51603 Z47 2.38432 0.00000 0.00000 0.00022 0.00022 2.38454 X48 9.78676 0.00000 0.00000 -0.00024 -0.00024 9.78652 Y48 1.28969 -0.00000 0.00000 -0.00012 -0.00005 1.28964 Z48 -4.52497 0.00000 0.00000 -0.00005 -0.00004 -4.52501 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.777341D-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 0.238568D+01 0.606380D+01 0.202267D+02 x -0.168478D+01 -0.428229D+01 -0.142842D+02 y -0.975452D+00 -0.247935D+01 -0.827023D+01 z 0.137894D+01 0.350493D+01 0.116912D+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 0.279898D+03 0.414766D+02 0.461490D+02 aniso 0.215352D+03 0.319119D+02 0.355068D+02 xx 0.402936D+03 0.597089D+02 0.664351D+02 yx 0.279574D+02 0.414287D+01 0.460956D+01 yy 0.181326D+03 0.268697D+02 0.298966D+02 zx -0.203449D+02 -0.301480D+01 -0.335442D+01 zy -0.392008D+02 -0.580896D+01 -0.646334D+01 zz 0.255433D+03 0.378512D+02 0.421152D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.98247576 -1.13244624 3.19073318 9 -1.88466417 0.95112627 7.41905190 9 -10.56962082 -0.24938296 8.52373489 8 -2.81290654 -0.31461148 -0.47542643 7 -2.40283178 4.64055622 2.01247342 7 2.69136111 -2.16689159 -0.94615721 7 -3.75708775 4.87993526 -0.13363142 7 -4.96964545 7.80512766 2.72146659 7 8.49762559 -2.52991293 -14.07183075 6 -2.06018913 0.00634523 2.04271215 6 -0.24501273 -2.21199701 2.71142871 6 -0.66251132 2.55792611 2.29561070 6 -4.34441027 -0.06178661 3.81620419 6 -1.41822755 -4.75524121 2.00869218 6 2.28013962 -1.91350705 1.45328810 6 -4.16691236 0.40746586 6.40136304 6 -6.74934904 -0.61320194 2.88632534 6 5.18014202 -1.74686843 -1.56402529 6 -6.21516828 0.36121549 8.02619490 6 -8.86571650 -0.68670838 4.44152657 6 -3.16851455 6.37982124 3.69531660 6 6.70614640 -1.15389424 0.44813347 6 -8.56090646 -0.19233742 6.99561855 6 5.94016851 -1.93008548 -4.22673446 6 -5.26663198 6.80489314 0.38930757 6 8.48191815 -1.87447425 -4.96658131 6 4.07042088 -2.16039060 -6.08825256 6 9.14623521 -2.02556778 -7.49274225 6 4.71731035 -2.31499189 -8.62015847 6 7.26292401 -2.24499919 -9.34164355 6 7.94254694 -2.40288077 -11.95130830 1 0.05198316 -2.12680903 4.75839326 1 0.76045218 2.66887131 0.80277556 1 0.25379162 2.74267770 4.13080047 1 -1.67912300 -4.85742335 -0.03354816 1 -3.25111159 -4.98713870 2.93298841 1 -0.18073604 -6.29916307 2.60094070 1 -3.44029579 1.31499798 -1.06657983 1 -6.92192502 -1.00223329 0.88207363 1 -5.98643648 0.74669701 10.02325466 1 -10.72872863 -1.11590936 3.70618046 1 -2.36545357 6.52983961 5.56841669 1 8.70211468 -0.72298883 0.45737212 1 -6.61632755 7.50714672 -0.97424515 1 9.96518985 -1.73511955 -3.55644040 1 2.10656317 -2.21038637 -5.50245444 1 11.11779653 -1.98590553 -8.05374883 1 3.26212637 -2.48793441 -10.05426143 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.238568D+01 0.606380D+01 0.202267D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.238568D+01 0.606380D+01 0.202267D+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 0.279898D+03 0.414766D+02 0.461490D+02 aniso 0.215352D+03 0.319119D+02 0.355068D+02 xx 0.305432D+03 0.452603D+02 0.503589D+02 yx -0.131832D+02 -0.195355D+01 -0.217361D+01 yy 0.166372D+03 0.246537D+02 0.274310D+02 zx -0.634267D+02 -0.939887D+01 -0.104577D+02 zy 0.249135D+02 0.369180D+01 0.410768D+01 zz 0.367891D+03 0.545158D+02 0.606570D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\27-Jul-2023\0\\# PBE1PBE/6-31g(d,p) nosymm p freq int=ultra fine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=928000) IOp( 3/176=1287000)\\gaussian input\\0,1\S,0.720572,-1.708611,2.592909\F,-3 .546776,-0.972765,1.770736\F,-6.986721,-0.938785,-1.396764\O,-0.809946 ,0.226398,-1.264695\N,-2.07109,1.992745,0.721667\N,1.537499,-1.081076, 0.247535\N,-1.782402,2.701483,-0.389061\N,-3.571488,3.585092,0.664002\ N,8.579289,1.02493,-1.675898\C,-1.50964,-0.239486,-0.143734\C,-0.88776 9,-1.60947,0.259171\C,-1.345359,0.777644,1.008025\C,-2.992543,-0.43426 4,-0.469651\C,-0.803509,-2.54706,-0.944492\C,0.467438,-1.440542,0.8825 98\C,-3.939833,-0.788789,0.488932\C,-3.46207,-0.261076,-1.772125\C,2.6 28499,-0.989662,1.079505\C,-5.283896,-0.963898,0.210461\C,-4.802124,-0 .427419,-2.103245\C,-3.145522,2.525643,1.326577\C,2.371431,-1.292251,2 .393542\C,-5.694158,-0.775666,-1.101152\C,3.916393,-0.573812,0.509451\ C,-2.710577,3.645231,-0.376738\C,5.107435,-0.633543,1.245059\C,3.95763 6,-0.098948,-0.808499\C,6.306549,-0.222772,0.687954\C,5.152929,0.31309 4,-1.374633\C,6.337115,0.25582,-0.628853\C,7.573632,0.679965,-1.207248 \H,-1.553492,-2.040824,1.014695\H,-0.283202,1.015349,1.107191\H,-1.717 434,0.379248,1.951756\H,-0.12484,-2.128264,-1.688757\H,-1.78985,-2.679 282,-1.396917\H,-0.427449,-3.525483,-0.634938\H,-0.973897,1.186047,-1. 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