Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10037552/Gau-831177.inp" -scrdir="/home/rzepa/ax3-run/10037552/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 831289. 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 23-Aug-2017 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.200071.ax4-login/rwf ---------------------------------------------------------- # freq wb97xd scrf=(cpcm,solvent=dichloromethane) def2svpp ---------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=43,7=202,11=2,25=1,30=1,70=2101,71=2,72=9,74=-58,140=1/1,2,3; 4//1; 5/5=2,38=5,53=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---- TS23 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42259 -0.5627 -0.08501 C 2.57264 -1.37248 0.55956 C 3.81974 -0.54142 0.82941 C 3.45493 0.63729 1.74387 C 2.25951 1.44841 1.22724 C 1.04842 0.56968 0.87973 C 2.67784 -2.63392 -0.29948 H 2.18871 -1.69087 1.54923 H 4.25459 -0.17664 -0.11907 H 4.59613 -1.16281 1.31079 H 3.20428 0.23551 2.74406 H 4.32616 1.3013 1.88166 H 2.55196 2.03406 0.3397 H 1.96309 2.1855 1.99565 H 0.64277 0.12277 1.80452 H 0.24715 1.19444 0.45179 C 1.81381 0.01015 -1.45787 C 0.37776 -1.69953 -0.25056 H 3.09236 -3.48218 0.26855 H 3.34807 -2.46554 -1.15975 C 1.22528 -2.89511 -0.77109 C -0.83729 -1.4367 -1.13475 H 0.00319 -1.95585 0.75655 H 0.82692 -3.8488 -0.39135 H 1.18069 -2.95311 -1.87207 H 0.98991 0.6094 -1.87925 H 2.6819 0.68348 -1.39928 H 2.05539 -0.77733 -2.19156 O -1.65963 -0.33315 -0.60124 H -0.5183 -0.99889 -2.09155 C -1.6766 -2.66963 -1.43633 H -1.11057 -3.32152 -2.11978 H -1.91834 -3.24093 -0.52768 H -2.61517 -2.38321 -1.93514 S -2.64043 -0.45622 0.68959 O -3.53285 -1.5866 0.53309 O -1.8417 -0.38396 1.90848 C -3.52392 1.05934 0.47598 H -4.31352 1.04036 1.24297 H -2.83656 1.89704 0.66562 H -3.96172 1.07642 -0.53152 H -1.30114 1.32011 -1.35613 Cl -1.12161 2.51582 -1.87984 H -0.42277 2.67258 1.91469 H 1.39516 3.03972 -1.6249 O 2.27195 3.45289 -1.68365 H 2.33023 4.00359 -0.88938 O -1.25188 2.43029 2.34935 H -1.26177 1.45584 2.35409 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 6 0 1.422594 -0.562697 -0.085005 2 6 0 2.572636 -1.372475 0.559559 3 6 0 3.819741 -0.541419 0.829408 4 6 0 3.454930 0.637293 1.743867 5 6 0 2.259513 1.448410 1.227239 6 6 0 1.048421 0.569682 0.879730 7 6 0 2.677837 -2.633918 -0.299483 8 1 0 2.188714 -1.690869 1.549228 9 1 0 4.254586 -0.176642 -0.119068 10 1 0 4.596129 -1.162813 1.310788 11 1 0 3.204280 0.235510 2.744058 12 1 0 4.326156 1.301300 1.881664 13 1 0 2.551958 2.034064 0.339702 14 1 0 1.963091 2.185496 1.995653 15 1 0 0.642772 0.122765 1.804522 16 1 0 0.247145 1.194439 0.451790 17 6 0 1.813813 0.010145 -1.457871 18 6 0 0.377762 -1.699527 -0.250557 19 1 0 3.092362 -3.482178 0.268548 20 1 0 3.348068 -2.465540 -1.159745 21 6 0 1.225279 -2.895112 -0.771094 22 6 0 -0.837293 -1.436697 -1.134753 23 1 0 0.003191 -1.955848 0.756548 24 1 0 0.826915 -3.848799 -0.391353 25 1 0 1.180689 -2.953107 -1.872065 26 1 0 0.989906 0.609401 -1.879253 27 1 0 2.681902 0.683475 -1.399284 28 1 0 2.055394 -0.777330 -2.191561 29 8 0 -1.659625 -0.333145 -0.601237 30 1 0 -0.518296 -0.998887 -2.091548 31 6 0 -1.676599 -2.669628 -1.436330 32 1 0 -1.110570 -3.321518 -2.119779 33 1 0 -1.918337 -3.240933 -0.527680 34 1 0 -2.615172 -2.383208 -1.935137 35 16 0 -2.640427 -0.456223 0.689590 36 8 0 -3.532851 -1.586596 0.533086 37 8 0 -1.841695 -0.383958 1.908479 38 6 0 -3.523923 1.059339 0.475977 39 1 0 -4.313517 1.040365 1.242966 40 1 0 -2.836556 1.897038 0.665620 41 1 0 -3.961719 1.076418 -0.531522 42 1 0 -1.301139 1.320107 -1.356125 43 17 0 -1.121613 2.515823 -1.879839 44 1 0 -0.422771 2.672582 1.914687 45 1 0 1.395162 3.039722 -1.624895 46 8 0 2.271953 3.452885 -1.683651 47 1 0 2.330234 4.003587 -0.889384 48 8 0 -1.251883 2.430285 2.349353 49 1 0 -1.261765 1.455837 2.354089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547191 0.000000 3 C 2.565720 1.522742 0.000000 4 C 2.985823 2.494032 1.535801 0.000000 5 C 2.543024 2.915688 2.559688 1.534222 0.000000 6 C 1.533950 2.489521 2.986184 2.557849 1.536121 7 C 2.431377 1.529790 2.637592 3.934460 4.378502 8 H 2.128481 1.108249 2.121232 2.657353 3.156543 9 H 2.858387 2.172443 1.105332 2.184598 2.904075 10 H 3.518480 2.168600 1.104824 2.174919 3.505031 11 H 3.437315 2.785072 2.155991 1.106633 2.159734 12 H 3.971517 3.460039 2.181585 1.104051 2.172769 13 H 2.863391 3.413689 2.912078 2.176696 1.102831 14 H 3.489103 3.884980 3.499049 2.164697 1.105270 15 H 2.155990 2.740447 3.388970 2.859484 2.168973 16 H 2.181136 3.465338 3.989892 3.502822 2.171508 17 C 1.538168 2.560757 3.091863 3.652082 3.078485 18 C 1.552889 2.362355 3.788767 4.348266 3.954033 19 H 3.381789 2.192179 3.080862 4.390679 5.091505 20 H 2.912615 2.179929 2.807391 4.250877 4.711863 21 C 2.439223 2.429904 3.851326 4.875885 4.891744 22 C 2.640632 3.808206 5.132973 5.568758 4.846964 23 H 2.159580 2.642192 4.070869 4.428734 4.111145 24 H 3.353677 3.175525 4.624503 5.620556 5.721241 25 H 2.994355 3.216941 4.480936 5.580153 5.490255 26 H 2.186403 3.518618 4.082793 4.382251 3.459210 27 H 2.205931 2.841819 2.786057 3.237144 2.768061 28 H 2.209996 2.861887 3.506398 4.409927 4.084578 29 O 3.133570 4.509954 5.666884 5.709635 4.677275 30 H 2.825514 4.089229 5.249745 5.759689 4.971904 31 C 3.983746 4.870542 6.314475 6.883456 6.288546 32 H 4.262431 4.954153 6.382368 7.172429 6.731434 33 H 4.304733 4.984181 6.484952 7.005181 6.521051 34 H 4.800084 5.844522 7.241754 7.713925 6.960206 35 S 4.137569 5.294568 6.462242 6.281772 5.284516 36 O 5.097729 6.109298 7.432416 7.432413 6.576062 37 O 3.829035 4.720495 5.765505 5.396692 4.543299 38 C 5.235812 6.564201 7.524410 7.105636 5.844990 39 H 6.102154 7.328570 8.295960 7.795007 6.585702 40 H 4.975349 6.321418 7.090782 6.506333 5.146514 41 H 5.645963 7.062955 8.063538 7.770258 6.475751 42 H 3.546748 5.091756 5.870711 5.718075 4.400963 43 Cl 4.378550 5.892113 6.411219 6.132281 4.714373 44 H 4.227431 5.212612 5.431992 4.382710 3.027512 45 H 3.917836 5.062190 4.972601 4.621998 3.378468 46 O 4.404768 5.329775 4.966445 4.590738 3.534311 47 H 4.724594 5.573171 5.082318 4.419376 3.318738 48 O 4.694344 5.682543 6.071460 5.073019 3.814855 49 H 4.150836 5.091396 5.668808 4.825930 3.697194 6 7 8 9 10 6 C 0.000000 7 C 3.782670 0.000000 8 H 2.618890 2.132209 0.000000 9 H 3.440071 2.925217 3.056783 0.000000 10 H 3.971597 2.904646 2.476155 1.770218 0.000000 11 H 2.869690 4.215910 2.483934 3.077418 2.438609 12 H 3.504666 4.791691 3.692187 2.488446 2.543745 13 H 2.167180 4.713222 3.933195 2.827832 3.916844 14 H 2.166278 5.385653 3.908504 3.911865 4.314290 15 H 1.104322 4.020899 2.396744 4.103053 4.186349 16 H 1.102496 4.596628 3.646788 4.273795 5.020774 17 C 2.522555 3.013216 3.475147 2.790100 4.096655 18 C 2.622335 2.483108 2.553204 4.167281 4.529954 19 H 4.579171 1.101833 2.380233 3.525277 2.954155 20 H 4.319769 1.103454 3.046761 2.672796 3.059132 21 C 3.842043 1.549375 2.786091 4.122125 4.324086 22 C 3.411688 3.806199 4.052786 5.342901 5.964709 23 H 2.736052 2.954439 2.339886 4.691123 4.693737 24 H 4.603009 2.215917 3.205778 5.030686 4.931407 25 H 4.472126 2.194618 3.783465 4.497844 5.000094 26 H 2.759889 3.982951 4.299170 3.791339 5.130492 27 H 2.806263 3.494950 3.817652 2.202746 3.797043 28 H 3.501609 2.722924 3.853029 3.080990 4.344005 29 O 3.215878 4.919165 4.612768 5.935897 6.593834 30 H 3.707223 4.012492 4.589335 5.229452 6.144925 31 C 4.825246 4.500534 4.981182 6.567276 7.011723 32 H 5.366538 4.258908 5.196720 6.532839 6.999658 33 H 5.030233 4.641698 4.856348 6.903754 7.080735 34 H 5.483151 5.545644 5.974735 7.440471 8.001766 35 S 3.833567 5.831342 5.058056 6.947899 7.297458 36 O 5.075209 6.353165 5.812033 7.940872 8.177086 37 O 3.212557 5.510316 4.252208 6.427952 6.512252 38 C 4.616179 7.259705 6.430376 7.898540 8.459912 39 H 5.394800 8.047269 7.059210 8.760630 9.178256 40 H 4.111054 7.202049 6.237562 7.429682 8.063730 41 H 5.229715 7.609477 7.057990 8.321535 9.035764 42 H 3.329057 5.708157 5.448498 5.885291 6.932178 43 Cl 4.013942 6.591902 6.357124 6.265237 7.510329 44 H 2.767260 6.532630 5.098345 5.842252 6.345416 45 H 3.534752 5.965917 5.751806 4.559476 6.043652 46 O 4.047322 6.255384 6.075907 4.421789 5.972698 47 H 4.069952 6.672727 6.196264 4.665922 6.055306 48 O 3.303488 6.935790 5.427874 6.573460 6.941773 49 H 2.880272 6.268014 4.738709 6.261918 6.500825 11 12 13 14 15 11 H 0.000000 12 H 1.771507 0.000000 13 H 3.072661 2.462188 0.000000 14 H 2.429631 2.525643 1.764049 0.000000 15 H 2.730707 3.868102 3.073069 2.456549 0.000000 16 H 3.862471 4.323689 2.455544 2.512007 1.770562 17 C 4.431749 4.373950 2.805775 4.084270 3.468029 18 C 4.549867 5.398254 4.360646 4.759426 2.759407 19 H 4.467872 5.196735 5.543106 6.031639 4.621182 20 H 4.749318 4.939221 4.809217 5.788509 4.775440 21 C 5.106225 5.853412 5.224052 5.831966 4.010074 22 C 5.846004 6.576975 5.070229 5.546339 3.641683 23 H 4.358809 5.528375 4.752828 4.746295 2.414114 24 H 5.671353 6.628334 6.174001 6.587975 4.541926 25 H 5.964125 6.487251 5.625315 6.478938 4.823654 26 H 5.139869 5.074819 3.064871 4.294888 3.731959 27 H 4.200099 3.721545 2.205685 3.781316 3.838857 28 H 5.167796 5.105705 3.815469 5.130265 4.332938 29 O 5.930593 6.683246 4.922040 5.119713 3.361036 30 H 6.226106 6.674278 4.953406 5.744805 4.217291 31 C 7.052549 7.925303 6.569604 6.971232 4.866216 32 H 7.411295 8.181686 6.938690 7.530696 5.507943 33 H 7.002223 8.088913 6.968607 7.132939 4.828344 34 H 7.913190 8.736453 7.168432 7.568663 5.556901 35 S 6.233774 7.283077 5.769299 5.465973 3.515351 36 O 7.321025 8.480719 7.083183 6.824453 4.687674 37 O 5.152067 6.393997 5.254720 4.591959 2.537745 38 C 7.147839 7.978611 6.155078 5.803875 4.472533 39 H 7.708329 8.667178 6.995575 6.424459 5.071699 40 H 6.600930 7.289589 5.400100 4.988868 4.068276 41 H 7.923894 8.634982 6.641092 6.536057 5.250514 42 H 6.187621 6.492309 4.269885 4.757994 3.898988 43 Cl 6.730052 6.730688 4.318979 4.964268 4.734374 44 H 4.447772 4.943057 3.425974 2.436421 2.765698 45 H 5.497660 4.889662 2.491820 3.763059 4.564606 46 O 5.552058 4.643333 2.487049 3.903710 5.090312 47 H 5.307001 4.354856 2.332131 3.429823 5.016516 48 O 4.982993 5.710329 4.320289 3.243622 3.034997 49 H 4.646163 5.609985 4.351619 3.325744 2.388800 16 17 18 19 20 16 H 0.000000 17 C 2.739308 0.000000 18 C 2.980837 2.538273 0.000000 19 H 5.477188 4.100187 3.288825 0.000000 20 H 5.060456 2.927769 3.199393 1.771711 0.000000 21 C 4.379112 3.042787 1.555207 2.216191 2.200412 22 C 3.258221 3.037453 1.525530 4.647089 4.310034 23 H 3.174382 3.470898 1.104656 3.480058 3.888466 24 H 5.145996 4.123455 2.200212 2.387913 2.976583 25 H 4.844992 3.058311 2.201237 2.918327 2.332949 26 H 2.515497 1.102494 2.891110 5.076848 3.941305 27 H 3.100903 1.100175 3.508181 4.505864 3.227608 28 H 3.760976 1.103077 2.726242 3.800479 2.363409 29 O 2.660479 3.593945 2.478088 5.766655 5.471383 30 H 3.444582 2.618859 2.164039 4.977312 4.238879 31 C 4.711348 4.400525 2.562724 5.129311 5.036410 32 H 5.371241 4.482200 2.887902 4.836792 4.640454 33 H 5.032017 5.036239 2.779352 5.079299 5.360575 34 H 5.166221 5.056860 3.501840 6.216101 6.014004 35 S 3.334562 4.966824 3.396932 6.496041 6.581753 36 O 4.693520 5.924551 3.989955 6.896134 7.140397 37 O 2.996086 4.985014 3.364245 6.052542 6.378136 38 C 3.773565 5.773387 4.833460 8.027679 7.894594 39 H 4.631343 6.774957 5.634334 8.732121 8.761522 40 H 3.169950 5.449359 4.909837 8.015342 7.785475 41 H 4.323814 5.945741 5.159061 8.436881 8.146970 42 H 2.383597 3.380722 3.627558 6.708528 5.998734 43 Cl 3.009327 3.882423 4.761498 7.638663 6.731312 44 H 2.184894 4.844071 4.944135 7.276469 7.076133 45 H 3.005933 3.062924 5.038292 7.000057 5.859873 46 O 3.709519 3.480421 5.673541 7.251155 6.038233 47 H 3.745573 4.066626 6.061828 7.613036 6.554288 48 O 2.715722 5.454404 5.144961 7.626233 7.579078 49 H 2.442106 5.106882 4.407783 6.905932 6.998199 21 22 23 24 25 21 C 0.000000 22 C 2.552141 0.000000 23 H 2.170117 2.133764 0.000000 24 H 1.101098 3.023321 2.362088 0.000000 25 H 1.103399 2.629711 3.048054 1.766332 0.000000 26 H 3.683073 2.842438 3.808091 4.702761 3.567620 27 H 3.914417 4.117018 4.334643 4.999841 3.962561 28 H 2.681757 3.149483 3.780448 3.766143 2.366684 29 O 3.862020 1.476041 2.691041 4.311236 4.067750 30 H 2.894706 1.099497 3.049487 3.580818 2.598788 31 C 2.985679 1.521677 2.853049 2.958040 2.904190 32 H 2.730744 2.144180 3.373244 2.649402 2.333872 33 H 3.171934 2.189169 2.644420 2.815048 3.390306 34 H 4.045504 2.167337 3.779369 4.047121 3.838922 35 S 4.798485 2.746061 3.040078 4.969957 5.234256 36 O 5.104204 3.173356 3.562285 4.997971 5.465305 37 O 4.784594 3.373180 2.683540 4.941238 5.479767 38 C 6.304585 4.005325 4.648721 6.616031 6.614106 39 H 7.086796 4.886053 5.277107 7.280039 7.472452 40 H 6.444172 4.283945 4.787187 6.895858 6.789846 41 H 6.537231 4.054833 5.155024 6.870839 6.669219 42 H 4.949052 2.804305 4.110541 5.672476 4.968503 43 Cl 6.001286 4.032171 5.311456 6.820613 5.933789 44 H 6.397555 5.133915 4.790104 7.029079 6.968425 45 H 5.998341 5.026174 5.706538 7.021129 6.001757 46 O 6.498104 5.820370 6.352657 7.554651 6.501007 47 H 6.987629 6.300010 6.605989 8.010491 7.119179 48 O 6.650818 5.221535 4.832225 7.159593 7.260763 49 H 5.906176 4.551807 3.973896 6.327654 6.577594 26 27 28 29 30 26 H 0.000000 27 H 1.760315 0.000000 28 H 1.776464 1.775997 0.000000 29 O 3.088969 4.529818 4.065439 0.000000 30 H 2.215024 3.681146 2.585144 1.991701 0.000000 31 C 4.249525 5.499200 4.251933 2.481294 2.135966 32 H 4.463404 5.562547 4.062188 3.396734 2.397123 33 H 5.010958 6.109245 4.962699 2.920201 3.071249 34 H 4.685661 6.144158 4.945582 2.625856 2.517478 35 S 4.573164 5.830051 5.518594 1.625840 3.540149 36 O 5.576479 6.892781 6.269537 2.523253 4.040006 37 O 4.832353 5.704703 5.670306 2.516825 4.257903 38 C 5.111184 6.493854 6.451193 2.564178 4.456711 39 H 6.169301 7.486304 7.460765 3.511518 5.448049 40 H 4.772442 6.015808 6.264735 2.822022 4.621979 41 H 5.152967 6.711566 6.511356 2.700253 4.312509 42 H 2.455128 4.033829 4.045183 1.852461 2.555665 43 Cl 2.844812 4.249136 4.586437 3.168738 3.572394 44 H 4.543826 4.957615 5.908000 4.110240 5.434954 45 H 2.476972 2.694160 3.914959 4.664315 4.493267 46 O 3.125269 2.813993 4.266098 5.564436 5.269738 47 H 3.781113 3.377397 4.962698 5.899936 5.880822 48 O 5.120776 5.707739 6.468908 4.063100 5.658531 49 H 4.869051 5.498805 6.054214 3.477456 5.132456 31 32 33 34 35 31 C 0.000000 32 H 1.101114 0.000000 33 H 1.100214 1.787110 0.000000 34 H 1.100802 1.782791 1.789471 0.000000 35 S 3.216778 4.294523 3.123743 3.256240 0.000000 36 O 2.915001 3.989372 2.543366 2.751154 1.448674 37 O 4.054540 5.038915 3.755403 4.400983 1.459070 38 C 4.579816 5.635080 4.698678 4.300050 1.767236 39 H 5.281668 6.371259 5.215514 4.970469 2.311976 40 H 5.159276 6.162045 5.354049 5.013328 2.361542 41 H 4.480325 5.476628 4.776499 3.968921 2.363454 42 H 4.008165 4.707883 4.676574 3.971962 3.022249 43 Cl 5.233891 5.842281 5.966854 5.121941 4.212104 44 H 6.429666 7.258045 6.570505 6.722260 4.025951 45 H 6.485981 6.854851 7.185387 6.751829 5.819317 46 O 7.289540 7.584471 7.981353 7.616247 6.711548 47 H 7.802926 8.185974 8.406203 8.145047 6.862254 48 O 6.365602 7.285352 6.394075 6.586739 3.607603 49 H 5.617724 6.546868 5.549354 5.913327 2.885696 36 37 38 39 40 36 O 0.000000 37 O 2.489589 0.000000 38 C 2.646566 2.639140 0.000000 39 H 2.830953 2.929421 1.100950 0.000000 40 H 3.555010 2.781616 1.100081 1.802396 0.000000 41 H 2.899821 3.546943 1.098641 1.809384 1.836453 42 H 4.122933 3.722053 2.892294 3.988477 2.603422 43 Cl 5.335365 4.824790 3.666375 4.702886 3.131020 44 H 5.451790 3.369840 3.780157 4.272382 2.826304 45 H 7.095422 5.889275 5.703769 6.694107 4.945667 46 O 8.000378 6.674344 6.632136 7.599589 5.834089 47 H 8.224921 6.669601 6.693576 7.580701 5.792349 48 O 4.963565 2.908988 3.248261 3.539714 2.372867 49 H 4.210734 1.979831 2.966795 3.274202 2.350649 41 42 43 44 45 41 H 0.000000 42 H 2.796076 0.000000 43 Cl 3.457752 1.317666 0.000000 44 H 4.588663 3.646770 3.861526 0.000000 45 H 5.809148 3.209260 2.583336 3.996037 0.000000 46 O 6.770056 4.174087 3.526027 4.562724 0.971040 47 H 6.948745 4.539359 3.887119 4.148906 1.531134 48 O 4.180384 3.868525 4.232062 0.966990 4.813825 49 H 3.969945 3.712905 4.366848 1.541899 5.039868 46 47 48 49 46 O 0.000000 47 H 0.968261 0.000000 48 O 5.452362 5.079002 0.000000 49 H 5.725269 5.469333 0.974510 0.000000 Stoichiometry C13H29ClO5S Framework group C1[X(C13H29ClO5S)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422594 -0.562697 -0.085005 2 6 0 2.572636 -1.372475 0.559559 3 6 0 3.819741 -0.541419 0.829408 4 6 0 3.454930 0.637293 1.743867 5 6 0 2.259513 1.448410 1.227239 6 6 0 1.048421 0.569682 0.879730 7 6 0 2.677837 -2.633918 -0.299483 8 1 0 2.188714 -1.690869 1.549228 9 1 0 4.254586 -0.176642 -0.119068 10 1 0 4.596129 -1.162812 1.310788 11 1 0 3.204280 0.235510 2.744058 12 1 0 4.326156 1.301300 1.881664 13 1 0 2.551958 2.034064 0.339702 14 1 0 1.963091 2.185496 1.995653 15 1 0 0.642772 0.122765 1.804522 16 1 0 0.247145 1.194439 0.451790 17 6 0 1.813813 0.010145 -1.457871 18 6 0 0.377762 -1.699527 -0.250557 19 1 0 3.092362 -3.482178 0.268548 20 1 0 3.348068 -2.465540 -1.159745 21 6 0 1.225279 -2.895112 -0.771094 22 6 0 -0.837293 -1.436697 -1.134753 23 1 0 0.003191 -1.955848 0.756548 24 1 0 0.826915 -3.848799 -0.391353 25 1 0 1.180689 -2.953107 -1.872065 26 1 0 0.989906 0.609401 -1.879253 27 1 0 2.681902 0.683475 -1.399284 28 1 0 2.055394 -0.777330 -2.191561 29 8 0 -1.659625 -0.333145 -0.601237 30 1 0 -0.518296 -0.998887 -2.091548 31 6 0 -1.676599 -2.669628 -1.436330 32 1 0 -1.110570 -3.321518 -2.119779 33 1 0 -1.918337 -3.240933 -0.527680 34 1 0 -2.615172 -2.383208 -1.935137 35 16 0 -2.640427 -0.456223 0.689590 36 8 0 -3.532851 -1.586596 0.533086 37 8 0 -1.841695 -0.383958 1.908479 38 6 0 -3.523923 1.059339 0.475977 39 1 0 -4.313517 1.040365 1.242966 40 1 0 -2.836556 1.897038 0.665620 41 1 0 -3.961719 1.076418 -0.531522 42 1 0 -1.301139 1.320107 -1.356125 43 17 0 -1.121613 2.515823 -1.879839 44 1 0 -0.422771 2.672582 1.914687 45 1 0 1.395162 3.039722 -1.624895 46 8 0 2.271953 3.452885 -1.683651 47 1 0 2.330233 4.003587 -0.889384 48 8 0 -1.251883 2.430285 2.349353 49 1 0 -1.261765 1.455837 2.354089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3042027 0.2245178 0.1811464 Standard basis: def2SVPP (5D, 7F) There are 366 symmetry adapted cartesian basis functions of A symmetry. There are 346 symmetry adapted basis functions of A symmetry. 346 basis functions, 640 primitive gaussians, 366 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2271.2297388992 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 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 on. Nuclear repulsion after empirical dispersion term = 2271.1751671181 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 68263 LenC2= 15795 LenP2D= 44296. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 346 RedAO= T EigKep= 6.70D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 ExpMin= 1.22D-01 ExpMax= 1.04D+04 ExpMxC= 1.57D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. Inv3: Mode=1 IEnd= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1617 867. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1168 76. Error on total polarization charges = 0.00787 SCF Done: E(RwB97XD) = -1746.07990373 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 346 NBasis= 346 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 346 NOA= 90 NOB= 90 NVA= 256 NVB= 256 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 68263 LenC2= 15795 LenP2D= 44296. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 50 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 6.66D+01 1.07D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 4.86D+00 2.57D-01. 147 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.04D-01 2.85D-02. 147 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 8.60D-04 2.38D-03. 147 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 5.76D-06 2.51D-04. 147 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.81D-08 1.93D-05. 111 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.30D-10 9.80D-07. 5 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 5.55D-13 5.08D-08. 3 vectors produced by pass 8 Test12= 2.30D-14 1.00D-09 XBig12= 2.54D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1001 with 150 vectors. Isotropic polarizability for W= 0.000000 221.57 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.68387 -89.27930 -19.32944 -19.27435 -19.27049 Alpha occ. eigenvalues -- -19.24559 -19.24421 -10.37888 -10.33682 -10.30554 Alpha occ. eigenvalues -- -10.30449 -10.29328 -10.29285 -10.28924 -10.28586 Alpha occ. eigenvalues -- -10.28551 -10.28530 -10.28504 -10.28391 -10.27990 Alpha occ. eigenvalues -- -9.59166 -8.29733 -7.34479 -7.33627 -7.33587 Alpha occ. eigenvalues -- -6.25261 -6.25033 -6.24866 -1.26236 -1.15165 Alpha occ. eigenvalues -- -1.12169 -1.08954 -1.08757 -0.96607 -0.93794 Alpha occ. eigenvalues -- -0.91615 -0.89083 -0.86457 -0.85000 -0.81249 Alpha occ. eigenvalues -- -0.78351 -0.77326 -0.76533 -0.70219 -0.68804 Alpha occ. eigenvalues -- -0.66350 -0.65775 -0.63094 -0.62136 -0.61485 Alpha occ. eigenvalues -- -0.61226 -0.60955 -0.59614 -0.57937 -0.57144 Alpha occ. eigenvalues -- -0.55955 -0.55212 -0.53730 -0.53422 -0.53127 Alpha occ. eigenvalues -- -0.52424 -0.51965 -0.51039 -0.50011 -0.49419 Alpha occ. eigenvalues -- -0.48863 -0.47538 -0.47211 -0.47022 -0.46752 Alpha occ. eigenvalues -- -0.46433 -0.46153 -0.44868 -0.44411 -0.43408 Alpha occ. eigenvalues -- -0.42850 -0.42710 -0.41847 -0.41769 -0.41460 Alpha occ. eigenvalues -- -0.41221 -0.40711 -0.40190 -0.39786 -0.38970 Alpha occ. eigenvalues -- -0.38856 -0.38714 -0.38026 -0.37742 -0.36129 Alpha virt. eigenvalues -- 0.09167 0.10891 0.12664 0.13394 0.13726 Alpha virt. eigenvalues -- 0.14823 0.15100 0.15620 0.16107 0.16564 Alpha virt. eigenvalues -- 0.16961 0.17329 0.18590 0.18632 0.19423 Alpha virt. eigenvalues -- 0.20029 0.20247 0.21025 0.21226 0.21890 Alpha virt. eigenvalues -- 0.22197 0.22527 0.22803 0.23359 0.24564 Alpha virt. eigenvalues -- 0.24969 0.25089 0.25610 0.26619 0.26738 Alpha virt. eigenvalues -- 0.27278 0.27957 0.28291 0.29092 0.29413 Alpha virt. eigenvalues -- 0.30296 0.30854 0.31384 0.32298 0.32873 Alpha virt. eigenvalues -- 0.33592 0.34769 0.36495 0.37602 0.38228 Alpha virt. eigenvalues -- 0.38879 0.41919 0.45173 0.47351 0.48802 Alpha virt. eigenvalues -- 0.49681 0.50828 0.50951 0.52480 0.52683 Alpha virt. eigenvalues -- 0.54046 0.54769 0.55485 0.55920 0.58804 Alpha virt. eigenvalues -- 0.59296 0.61646 0.62285 0.63240 0.63933 Alpha virt. eigenvalues -- 0.65335 0.66448 0.67202 0.67652 0.68417 Alpha virt. eigenvalues -- 0.68834 0.70239 0.70528 0.71067 0.72203 Alpha virt. eigenvalues -- 0.72519 0.73252 0.74003 0.74373 0.74450 Alpha virt. eigenvalues -- 0.75254 0.75374 0.75855 0.76486 0.76937 Alpha virt. eigenvalues -- 0.77038 0.77085 0.77796 0.77992 0.78784 Alpha virt. eigenvalues -- 0.79026 0.79319 0.79620 0.79920 0.80179 Alpha virt. eigenvalues -- 0.80696 0.81171 0.81291 0.81513 0.81556 Alpha virt. eigenvalues -- 0.82210 0.82399 0.83062 0.83276 0.83501 Alpha virt. eigenvalues -- 0.83940 0.84358 0.84928 0.85208 0.86155 Alpha virt. eigenvalues -- 0.87216 0.87620 0.88045 0.89246 0.89464 Alpha virt. eigenvalues -- 0.90159 0.90359 0.91689 0.93326 0.94030 Alpha virt. eigenvalues -- 0.94515 0.95658 0.96506 0.97563 0.99018 Alpha virt. eigenvalues -- 1.01145 1.03033 1.05252 1.05524 1.05542 Alpha virt. eigenvalues -- 1.08031 1.10097 1.10965 1.11228 1.11856 Alpha virt. eigenvalues -- 1.13032 1.14572 1.15278 1.16288 1.18487 Alpha virt. eigenvalues -- 1.19273 1.20104 1.21455 1.23338 1.24704 Alpha virt. eigenvalues -- 1.25575 1.26386 1.27367 1.28235 1.29769 Alpha virt. eigenvalues -- 1.30435 1.31425 1.32541 1.34866 1.36507 Alpha virt. eigenvalues -- 1.37860 1.40608 1.42066 1.44075 1.46659 Alpha virt. eigenvalues -- 1.48383 1.49436 1.52653 1.54264 1.59062 Alpha virt. eigenvalues -- 1.62256 1.66028 1.67993 1.70026 1.72035 Alpha virt. eigenvalues -- 1.74549 1.77282 1.78674 1.79970 1.82091 Alpha virt. eigenvalues -- 1.84833 1.86154 1.87721 1.89135 1.90352 Alpha virt. eigenvalues -- 1.91656 1.92193 1.95553 1.95963 1.97877 Alpha virt. eigenvalues -- 1.99866 2.01799 2.02914 2.03535 2.04392 Alpha virt. eigenvalues -- 2.06931 2.08054 2.08861 2.10710 2.13194 Alpha virt. eigenvalues -- 2.14841 2.16710 2.17508 2.19520 2.19994 Alpha 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0.000001 -0.000000 -0.000069 0.000002 49 H 0.000000 0.000013 -0.000001 -0.000000 0.000485 0.000001 31 32 33 34 35 36 1 C 0.009047 0.000409 0.000268 -0.000318 0.000896 0.000031 2 C -0.000524 -0.000032 -0.000051 0.000017 -0.000075 -0.000000 3 C 0.000005 0.000000 0.000000 -0.000000 0.000000 -0.000000 4 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 C 0.000010 -0.000000 0.000000 -0.000000 0.000008 0.000000 6 C -0.000119 -0.000001 -0.000060 0.000001 -0.000232 0.000002 7 C 0.000886 0.000348 -0.000054 -0.000004 -0.000006 0.000000 8 H -0.000001 -0.000005 -0.000001 0.000000 -0.000002 0.000000 9 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 -0.000005 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 0.000005 -0.000000 15 H -0.000057 -0.000000 0.000008 0.000000 -0.000371 -0.000012 16 H 0.000001 -0.000004 -0.000005 0.000004 0.000857 0.000052 17 C -0.000172 -0.000147 0.000037 0.000012 -0.000068 -0.000001 18 C -0.072879 -0.012160 -0.008655 0.009616 -0.005209 -0.001898 19 H -0.000055 0.000010 0.000002 0.000000 0.000000 -0.000000 20 H 0.000056 -0.000033 -0.000002 -0.000000 0.000000 0.000000 21 C -0.007464 0.008738 -0.002347 0.000072 0.000115 0.000011 22 C 0.446484 -0.002467 -0.013808 -0.018738 -0.024244 -0.001590 23 H -0.011166 -0.000013 0.006966 -0.000290 0.005134 -0.000085 24 H 0.007699 -0.001360 0.000291 0.000007 -0.000022 -0.000011 25 H -0.007099 0.003584 0.000563 -0.000061 0.000012 -0.000002 26 H 0.000209 0.000008 -0.000007 0.000009 0.000134 0.000000 27 H 0.000002 -0.000001 0.000001 -0.000000 0.000002 -0.000000 28 H -0.000125 -0.000022 -0.000005 0.000003 0.000000 0.000000 29 O -0.038650 0.002785 -0.002074 0.001027 0.182600 -0.038932 30 H -0.028751 -0.006246 0.005874 -0.005407 0.003607 -0.000259 31 C 4.873573 0.362331 0.378609 0.375554 -0.006840 0.005036 32 H 0.362331 0.526800 -0.017850 -0.014164 0.000252 0.000631 33 H 0.378609 -0.017850 0.529926 -0.022647 0.002268 0.006515 34 H 0.375554 -0.014164 -0.022647 0.530720 0.000236 0.002150 35 S -0.006840 0.000252 0.002268 0.000236 13.680730 0.457001 36 O 0.005036 0.000631 0.006515 0.002150 0.457001 8.130895 37 O -0.000292 -0.000001 -0.000296 0.000169 0.412755 -0.041723 38 C -0.000445 0.000009 0.000236 -0.000369 0.349922 -0.047203 39 H 0.000010 -0.000001 -0.000001 0.000012 -0.011329 0.002292 40 H 0.000005 -0.000001 -0.000009 0.000007 -0.008208 0.002114 41 H 0.000024 0.000003 -0.000030 0.000186 -0.010449 0.001663 42 H 0.000782 -0.000022 -0.000065 0.000114 -0.005590 0.000235 43 Cl -0.000047 0.000001 0.000001 -0.000007 -0.001040 -0.000003 44 H -0.000000 0.000000 0.000000 0.000000 0.000180 -0.000001 45 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 47 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 O -0.000000 -0.000000 0.000000 0.000000 0.000286 -0.000001 49 H 0.000003 -0.000000 -0.000002 -0.000002 -0.004027 0.000258 37 38 39 40 41 42 1 C -0.003177 0.000210 -0.000001 -0.000153 -0.000003 0.000521 2 C 0.000072 -0.000002 0.000000 0.000000 0.000000 0.000037 3 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 4 C -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 5 C 0.000365 -0.000023 0.000000 0.000092 -0.000000 0.000144 6 C 0.000201 -0.000395 0.000002 -0.000960 0.000022 0.001552 7 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 8 H -0.000199 -0.000001 0.000000 0.000000 0.000000 -0.000002 9 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000008 0.000002 0.000000 -0.000008 0.000000 -0.000076 14 H -0.000008 0.000012 -0.000000 -0.000078 -0.000000 0.000014 15 H 0.006002 0.000236 -0.000002 -0.000230 -0.000017 -0.000026 16 H -0.000781 -0.001743 0.000009 0.004196 -0.000058 0.000176 17 C -0.000009 -0.000012 0.000000 0.000027 0.000003 0.000131 18 C 0.005401 -0.000913 0.000016 0.000131 0.000060 0.000408 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 21 C 0.000121 0.000010 -0.000000 -0.000000 -0.000001 -0.000014 22 C -0.004331 0.004050 -0.000072 -0.000324 -0.000317 -0.000416 23 H 0.008349 0.000402 -0.000005 -0.000009 -0.000032 -0.000123 24 H -0.000011 -0.000001 0.000000 0.000000 0.000000 -0.000001 25 H -0.000003 -0.000000 0.000000 0.000000 0.000000 0.000001 26 H -0.000014 0.000000 -0.000001 -0.000083 -0.000011 0.000919 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000038 28 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000041 29 O -0.039640 -0.052735 0.002606 -0.000069 0.002912 0.052319 30 H -0.000190 -0.000167 0.000002 0.000009 -0.000003 -0.002998 31 C -0.000292 -0.000445 0.000010 0.000005 0.000024 0.000782 32 H -0.000001 0.000009 -0.000001 -0.000001 0.000003 -0.000022 33 H -0.000296 0.000236 -0.000001 -0.000009 -0.000030 -0.000065 34 H 0.000169 -0.000369 0.000012 0.000007 0.000186 0.000114 35 S 0.412755 0.349922 -0.011329 -0.008208 -0.010449 -0.005590 36 O -0.041723 -0.047203 0.002292 0.002114 0.001663 0.000235 37 O 8.159862 -0.048760 0.001320 -0.000685 0.002614 0.000409 38 C -0.048760 5.197237 0.362701 0.306180 0.347727 0.003867 39 H 0.001320 0.362701 0.441973 -0.005935 -0.006568 0.000155 40 H -0.000685 0.306180 -0.005935 0.472742 -0.006794 -0.001734 41 H 0.002614 0.347727 -0.006568 -0.006794 0.463007 0.000477 42 H 0.000409 0.003867 0.000155 -0.001734 0.000477 0.366960 43 Cl -0.000010 0.000938 0.000177 0.008478 0.001583 0.237847 44 H -0.000129 0.000361 0.000008 -0.000572 -0.000019 -0.000073 45 H 0.000000 0.000001 -0.000000 -0.000009 -0.000001 -0.000916 46 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000013 47 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000009 48 O -0.009508 -0.014588 -0.000154 0.049738 0.000333 -0.000546 49 H 0.043705 0.003163 0.000075 -0.007092 0.000064 0.000128 43 44 45 46 47 48 1 C 0.000113 0.000311 -0.000616 -0.000281 0.000051 0.000672 2 C -0.000010 0.000001 0.000005 -0.000001 -0.000003 -0.000006 3 C 0.000001 0.000010 0.000011 0.000003 0.000010 -0.000002 4 C -0.000004 0.000054 -0.000067 0.000343 -0.000090 0.000048 5 C -0.000018 0.000178 0.002160 -0.015660 0.002397 -0.002187 6 C -0.006201 0.001695 -0.000239 0.000437 -0.000333 -0.002198 7 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 8 H 0.000000 -0.000001 -0.000001 0.000000 -0.000000 -0.000001 9 H 0.000000 -0.000001 0.000018 -0.000197 0.000027 0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 -0.000012 0.000001 -0.000004 0.000003 -0.000011 12 H 0.000000 -0.000002 0.000004 -0.000028 0.000000 -0.000000 13 H -0.000062 -0.000229 -0.003219 0.049017 0.000854 -0.000029 14 H -0.000015 0.005502 -0.000053 0.000169 0.000050 0.003084 15 H 0.000107 0.000019 0.000020 -0.000006 0.000005 0.001887 16 H 0.022748 0.005625 0.001310 0.000439 0.000184 0.013487 17 C -0.008572 0.000011 0.003992 -0.004070 0.000258 -0.000006 18 C -0.000552 -0.000010 0.000006 0.000002 -0.000001 0.000005 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C 0.000002 0.000000 -0.000001 -0.000000 0.000000 -0.000000 22 C 0.001922 -0.000000 -0.000002 -0.000001 0.000000 -0.000014 23 H 0.000006 0.000002 -0.000001 0.000000 -0.000000 -0.000002 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H 0.025503 -0.000028 0.002859 0.001416 -0.000259 -0.000009 27 H -0.000020 -0.000001 -0.002294 0.011691 -0.001166 0.000001 28 H 0.000091 -0.000000 -0.000044 0.000133 -0.000005 -0.000000 29 O -0.016534 -0.000110 -0.000002 0.000000 0.000000 -0.000069 30 H 0.002362 -0.000001 -0.000038 -0.000003 0.000001 0.000002 31 C -0.000047 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 34 H -0.000007 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 S -0.001040 0.000180 0.000000 -0.000000 0.000000 0.000286 36 O -0.000003 -0.000001 -0.000000 0.000000 0.000000 -0.000001 37 O -0.000010 -0.000129 0.000000 0.000000 0.000000 -0.009508 38 C 0.000938 0.000361 0.000001 0.000000 -0.000000 -0.014588 39 H 0.000177 0.000008 -0.000000 0.000000 -0.000000 -0.000154 40 H 0.008478 -0.000572 -0.000009 -0.000000 0.000001 0.049738 41 H 0.001583 -0.000019 -0.000001 0.000000 -0.000000 0.000333 42 H 0.237847 -0.000073 -0.000916 -0.000013 0.000009 -0.000546 43 Cl 17.018148 0.000437 0.025288 -0.003401 0.000155 -0.000141 44 H 0.000437 0.370022 0.000019 -0.000007 0.000001 0.292692 45 H 0.025288 0.000019 0.385189 0.272771 -0.020388 -0.000009 46 O -0.003401 -0.000007 0.272771 8.050847 0.282172 0.000000 47 H 0.000155 0.000001 -0.020388 0.282172 0.395174 0.000001 48 O -0.000141 0.292692 -0.000009 0.000000 0.000001 8.058766 49 H -0.000194 -0.027923 -0.000000 0.000000 -0.000001 0.279097 49 1 C -0.000252 2 C 0.000032 3 C -0.000006 4 C 0.000012 5 C -0.000217 6 C 0.004706 7 C 0.000000 8 H -0.000007 9 H -0.000000 10 H 0.000000 11 H -0.000003 12 H -0.000001 13 H 0.000036 14 H 0.000235 15 H 0.004591 16 H -0.000541 17 C 0.000004 18 C -0.000018 19 H -0.000000 20 H -0.000000 21 C -0.000002 22 C 0.000002 23 H -0.000079 24 H 0.000000 25 H 0.000000 26 H 0.000013 27 H -0.000001 28 H -0.000000 29 O 0.000485 30 H 0.000001 31 C 0.000003 32 H -0.000000 33 H -0.000002 34 H -0.000002 35 S -0.004027 36 O 0.000258 37 O 0.043705 38 C 0.003163 39 H 0.000075 40 H -0.007092 41 H 0.000064 42 H 0.000128 43 Cl -0.000194 44 H -0.027923 45 H -0.000000 46 O 0.000000 47 H -0.000001 48 O 0.279097 49 H 0.357806 Mulliken charges: 1 1 C -0.234650 2 C -0.184653 3 C -0.114098 4 C -0.187905 5 C -0.215621 6 C -0.156035 7 C -0.092625 8 H 0.081056 9 H 0.099924 10 H 0.103905 11 H 0.094764 12 H 0.109114 13 H 0.082642 14 H 0.101395 15 H 0.110195 16 H 0.034003 17 C -0.328168 18 C -0.122105 19 H 0.104738 20 H 0.099791 21 C -0.203040 22 C 0.071320 23 H 0.095302 24 H 0.118382 25 H 0.118114 26 H 0.094103 27 H 0.146625 28 H 0.129708 29 O -0.525909 30 H 0.127501 31 C -0.285640 32 H 0.148620 33 H 0.136405 34 H 0.142092 35 S 0.980718 36 O -0.477165 37 O -0.491564 38 C -0.409909 39 H 0.212708 40 H 0.189232 41 H 0.203625 42 H 0.345489 43 Cl -0.309076 44 H 0.351991 45 H 0.334249 46 O -0.645768 47 H 0.340891 48 O -0.670617 49 H 0.345947 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234650 2 C -0.103598 3 C 0.089731 4 C 0.015973 5 C -0.031584 6 C -0.011836 7 C 0.111904 17 C 0.042268 18 C -0.026803 21 C 0.033456 22 C 0.198821 29 O -0.525909 31 C 0.141477 35 S 0.980718 36 O -0.477165 37 O -0.491564 38 C 0.195656 43 Cl 0.036413 46 O 0.029372 48 O 0.027322 APT charges: 1 1 C 0.063850 2 C 0.096663 3 C 0.098173 4 C 0.131731 5 C 0.081188 6 C 0.063891 7 C 0.084832 8 H -0.073951 9 H -0.041158 10 H -0.058207 11 H -0.056739 12 H -0.059395 13 H -0.005031 14 H -0.061152 15 H -0.017539 16 H -0.058942 17 C -0.044606 18 C -0.023061 19 H -0.045328 20 H -0.040775 21 C 0.075628 22 C 0.787256 23 H -0.030833 24 H -0.034403 25 H -0.034004 26 H -0.005802 27 H 0.031603 28 H 0.003558 29 O -1.511370 30 H -0.034131 31 C -0.079887 32 H 0.032923 33 H 0.028466 34 H 0.012071 35 S 2.807706 36 O -1.036396 37 O -1.129108 38 C -0.306635 39 H 0.090989 40 H 0.148980 41 H 0.085571 42 H 0.511037 43 Cl -0.466339 44 H 0.346623 45 H 0.390272 46 O -0.724386 47 H 0.333826 48 O -0.778680 49 H 0.451020 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063850 2 C 0.022712 3 C -0.001191 4 C 0.015597 5 C 0.015006 6 C -0.012591 7 C -0.001271 17 C -0.015247 18 C -0.053893 21 C 0.007222 22 C 0.753124 29 O -1.511370 31 C -0.006426 35 S 2.807706 36 O -1.036396 37 O -1.129108 38 C 0.018905 43 Cl 0.044698 46 O -0.000287 48 O 0.018963 Electronic spatial extent (au): = 6976.7667 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3394 Y= -1.5783 Z= -1.5455 Tot= 2.2349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.2213 YY= -143.1192 ZZ= -151.8986 XY= -8.7718 XZ= 12.9575 YZ= 8.4691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1917 YY= 2.2938 ZZ= -6.4855 XY= -8.7718 XZ= 12.9575 YZ= 8.4691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.5620 YYY= 19.0124 ZZZ= -14.8059 XYY= 11.2774 XXY= 32.8423 XXZ= 12.2803 XZZ= -13.0373 YZZ= -36.4315 YYZ= 7.0563 XYZ= 21.3828 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4436.0968 YYYY= -2810.2276 ZZZZ= -1634.9110 XXXY= -171.3532 XXXZ= 0.2030 YYYX= 83.5038 YYYZ= 24.5797 ZZZX= 32.1896 ZZZY= -14.1010 XXYY= -1331.5887 XXZZ= -1049.1158 YYZZ= -862.3414 XXYZ= 60.3737 YYXZ= 109.4465 ZZXY= -7.3917 N-N= 2.271175167118D+03 E-N=-8.649103232345D+03 KE= 1.735703634969D+03 Exact polarizability: 231.131 1.584 227.782 3.528 6.423 205.811 Approx polarizability: 191.472 5.285 195.452 0.389 -1.535 188.792 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 68263 LenC2= 15795 LenP2D= 44296. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -7.2135 -0.5402 -0.0015 -0.0013 -0.0009 9.9466 Low frequencies --- 22.1300 31.3493 48.5504 Diagonal vibrational polarizability: 692.0385935 320.0691712 1523.8185854 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 -- 20.8738 31.0856 48.5160 Red. masses -- 4.4672 7.0632 4.7394 Frc consts -- 0.0011 0.0040 0.0066 IR Inten -- 11.7558 7.1088 26.2129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 0.01 -0.01 -0.00 0.02 -0.02 2 6 0.02 0.04 0.00 -0.01 0.04 0.02 -0.06 0.00 0.06 3 6 0.02 0.05 -0.03 -0.02 0.06 -0.00 -0.06 -0.03 0.12 4 6 0.03 0.06 -0.04 -0.04 0.09 -0.04 -0.08 -0.00 0.08 5 6 0.01 0.04 -0.02 -0.05 0.06 -0.07 -0.02 0.03 -0.01 6 6 0.01 0.02 0.01 -0.03 0.03 -0.04 -0.02 0.05 -0.06 7 6 0.02 0.03 0.02 0.00 0.02 0.05 -0.05 -0.02 0.08 8 1 0.04 0.05 0.01 -0.01 0.06 0.02 -0.13 0.03 0.04 9 1 -0.00 0.04 -0.04 -0.02 0.04 -0.01 0.01 -0.06 0.14 10 1 0.03 0.06 -0.04 -0.02 0.09 0.02 -0.10 -0.04 0.18 11 1 0.05 0.07 -0.03 -0.03 0.12 -0.03 -0.16 0.02 0.07 12 1 0.02 0.07 -0.07 -0.05 0.11 -0.07 -0.07 -0.03 0.13 13 1 -0.02 0.03 -0.04 -0.06 0.03 -0.09 0.05 -0.00 -0.01 14 1 0.03 0.05 -0.02 -0.07 0.08 -0.10 -0.06 0.05 -0.05 15 1 0.04 0.02 0.02 -0.02 0.04 -0.02 -0.09 0.09 -0.08 16 1 -0.01 0.02 0.03 -0.05 -0.00 -0.05 0.02 0.07 -0.14 17 6 -0.02 0.01 -0.00 -0.02 -0.02 -0.02 0.08 -0.02 -0.01 18 6 0.01 0.01 0.04 -0.01 -0.00 0.01 -0.02 0.04 -0.05 19 1 0.04 0.04 0.02 0.01 0.04 0.07 -0.12 -0.02 0.12 20 1 0.00 0.02 0.00 0.01 0.00 0.05 0.02 -0.05 0.13 21 6 0.01 0.01 0.05 0.01 -0.01 0.05 -0.03 0.03 -0.02 22 6 0.00 -0.02 0.04 -0.00 -0.03 -0.01 0.00 0.08 -0.07 23 1 0.02 0.03 0.04 -0.01 0.02 0.01 -0.05 0.04 -0.06 24 1 0.03 0.01 0.08 0.02 -0.00 0.07 -0.08 0.03 -0.06 25 1 -0.00 -0.02 0.05 0.02 -0.04 0.05 0.04 0.05 -0.02 26 1 -0.03 -0.00 0.00 -0.02 -0.02 -0.03 0.11 -0.01 -0.06 27 1 -0.03 0.02 -0.02 -0.01 -0.03 -0.04 0.09 -0.04 0.02 28 1 -0.02 0.00 0.01 -0.03 -0.04 -0.01 0.10 -0.04 0.02 29 8 0.01 -0.00 -0.00 -0.03 -0.03 -0.03 -0.02 0.05 -0.01 30 1 -0.00 -0.06 0.02 -0.00 -0.04 -0.01 0.02 0.15 -0.03 31 6 0.00 -0.04 0.09 0.02 -0.05 0.00 0.00 0.11 -0.16 32 1 0.01 -0.07 0.13 0.03 -0.05 0.01 0.02 0.15 -0.20 33 1 0.00 0.01 0.12 0.02 -0.04 0.01 -0.02 0.05 -0.21 34 1 0.01 -0.06 0.07 0.02 -0.07 -0.01 0.02 0.14 -0.16 35 16 -0.04 0.02 -0.04 -0.03 -0.05 -0.03 0.04 -0.02 0.03 36 8 -0.14 0.11 -0.12 -0.01 -0.06 -0.03 0.09 -0.05 0.04 37 8 -0.06 -0.13 -0.01 -0.03 -0.03 -0.03 0.08 -0.00 -0.00 38 6 0.10 0.10 0.02 -0.05 -0.06 -0.03 -0.02 -0.05 0.09 39 1 0.08 0.13 0.00 -0.07 -0.09 -0.05 0.01 -0.09 0.12 40 1 0.15 0.05 0.07 -0.08 -0.05 0.01 -0.05 -0.02 0.08 41 1 0.12 0.18 0.01 -0.03 -0.05 -0.04 -0.06 -0.03 0.11 42 1 0.03 -0.01 -0.03 0.01 0.05 0.06 -0.06 -0.00 -0.04 43 17 0.01 -0.03 -0.07 0.04 0.13 0.24 -0.04 -0.03 -0.10 44 1 0.22 -0.24 0.59 -0.24 0.02 -0.27 -0.21 0.02 -0.33 45 1 0.00 0.00 -0.06 0.22 -0.03 -0.15 -0.00 -0.06 -0.09 46 8 0.00 -0.00 -0.06 0.26 -0.14 -0.29 0.00 -0.07 -0.11 47 1 -0.00 0.02 -0.08 0.42 -0.05 -0.37 0.02 -0.05 -0.12 48 8 0.02 -0.22 0.23 -0.04 -0.03 0.07 0.11 -0.03 0.25 49 1 -0.04 -0.22 0.18 -0.03 -0.03 -0.01 0.08 -0.03 0.06 4 5 6 A A A Frequencies -- 54.3048 65.7234 76.8391 Red. masses -- 5.4730 3.5590 6.2111 Frc consts -- 0.0095 0.0091 0.0216 IR Inten -- 20.1912 77.4857 4.3248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 -0.03 -0.01 -0.03 -0.02 0.02 -0.04 2 6 -0.01 0.03 -0.05 -0.00 0.02 -0.04 -0.05 0.02 0.03 3 6 -0.01 0.04 -0.04 -0.03 0.06 -0.04 -0.02 -0.01 -0.03 4 6 -0.01 0.00 0.01 -0.07 0.03 -0.01 0.02 0.08 -0.13 5 6 -0.03 0.00 0.06 -0.09 0.00 -0.00 0.04 0.08 -0.17 6 6 -0.03 0.00 0.05 -0.06 -0.02 -0.03 0.01 0.08 -0.10 7 6 -0.00 0.07 -0.10 0.02 0.03 -0.05 -0.09 -0.05 0.13 8 1 0.02 -0.01 -0.05 0.01 0.00 -0.04 -0.07 0.11 0.05 9 1 -0.03 0.08 -0.03 -0.05 0.09 -0.03 -0.00 -0.10 -0.06 10 1 0.00 0.03 -0.07 -0.01 0.08 -0.06 -0.05 0.00 0.02 11 1 0.01 -0.04 -0.00 -0.06 -0.00 -0.02 0.03 0.17 -0.09 12 1 -0.02 0.01 0.02 -0.09 0.05 0.01 0.04 0.07 -0.20 13 1 -0.05 0.03 0.07 -0.09 0.03 0.01 0.04 0.02 -0.20 14 1 -0.01 -0.02 0.09 -0.13 -0.03 0.01 0.06 0.13 -0.21 15 1 0.00 -0.04 0.05 -0.07 -0.03 -0.04 0.02 0.14 -0.07 16 1 -0.05 0.01 0.11 -0.06 -0.04 -0.05 0.02 0.08 -0.12 17 6 -0.05 0.09 0.02 -0.06 0.00 -0.04 0.04 -0.07 -0.07 18 6 -0.02 0.03 -0.02 -0.00 -0.04 -0.01 -0.05 0.04 0.00 19 1 0.02 0.05 -0.14 0.07 0.04 -0.06 -0.16 -0.03 0.21 20 1 -0.02 0.11 -0.10 -0.00 0.06 -0.07 -0.04 -0.16 0.14 21 6 -0.01 0.07 -0.09 0.02 -0.02 -0.02 -0.08 -0.01 0.08 22 6 -0.04 0.05 0.01 -0.03 -0.08 0.00 -0.04 0.04 -0.02 23 1 0.01 -0.01 -0.02 0.02 -0.04 -0.00 -0.06 0.10 0.01 24 1 0.01 0.04 -0.12 0.06 -0.03 0.00 -0.13 0.02 0.09 25 1 -0.03 0.11 -0.09 -0.00 -0.03 -0.02 -0.04 -0.04 0.08 26 1 -0.06 0.10 0.05 -0.08 -0.03 -0.04 0.06 -0.08 -0.13 27 1 -0.05 0.09 0.03 -0.09 0.04 -0.04 0.04 -0.08 -0.08 28 1 -0.06 0.12 -0.01 -0.03 0.01 -0.04 0.05 -0.12 -0.01 29 8 -0.04 0.02 0.07 -0.02 -0.06 -0.04 -0.06 0.01 0.00 30 1 -0.06 0.10 0.03 -0.05 -0.13 -0.03 -0.03 0.06 -0.00 31 6 -0.03 0.05 -0.03 -0.02 -0.11 0.09 -0.02 0.03 -0.06 32 1 -0.03 0.09 -0.06 -0.03 -0.14 0.12 -0.01 0.06 -0.08 33 1 -0.01 0.01 -0.05 0.00 -0.06 0.13 -0.02 0.00 -0.08 34 1 -0.04 0.06 0.00 -0.04 -0.15 0.10 -0.02 0.04 -0.06 35 16 -0.02 -0.04 0.08 -0.00 0.01 -0.02 -0.03 -0.04 0.03 36 8 0.01 -0.06 0.07 -0.01 0.01 0.05 0.00 -0.07 0.03 37 8 -0.02 -0.04 0.08 0.01 0.07 -0.03 0.01 -0.04 0.01 38 6 -0.06 -0.05 0.10 -0.00 0.00 -0.06 -0.06 -0.06 0.07 39 1 -0.02 -0.04 0.14 -0.03 0.00 -0.09 -0.03 -0.07 0.10 40 1 -0.05 -0.04 0.04 -0.03 0.01 -0.04 -0.06 -0.05 0.03 41 1 -0.11 -0.09 0.12 0.03 -0.00 -0.08 -0.11 -0.07 0.09 42 1 -0.02 -0.00 0.03 0.01 -0.05 -0.07 0.08 -0.01 0.07 43 17 0.07 -0.08 -0.13 0.04 -0.03 -0.02 0.25 -0.05 0.04 44 1 0.13 -0.05 0.43 -0.30 0.12 -0.61 -0.01 -0.06 0.08 45 1 0.31 0.04 0.02 0.14 0.05 0.08 -0.02 0.03 -0.01 46 8 0.33 -0.00 -0.01 0.12 0.10 0.15 -0.09 0.20 0.09 47 1 0.36 0.04 -0.04 0.04 0.07 0.17 -0.24 0.12 0.15 48 8 -0.15 -0.02 -0.08 0.12 0.06 0.17 -0.06 -0.06 -0.01 49 1 -0.11 -0.02 0.05 0.09 0.06 -0.02 -0.04 -0.06 0.00 7 8 9 A A A Frequencies -- 85.4300 94.3294 99.1405 Red. masses -- 6.2160 4.9159 4.6741 Frc consts -- 0.0267 0.0258 0.0271 IR Inten -- 4.2416 13.0388 11.1446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.02 -0.02 0.04 -0.06 -0.03 0.01 2 6 0.02 0.01 -0.05 0.04 -0.04 -0.01 -0.04 -0.01 0.01 3 6 -0.01 0.04 -0.01 0.07 -0.06 -0.10 -0.06 0.01 0.02 4 6 -0.05 -0.03 0.07 0.15 -0.03 -0.09 -0.08 -0.00 0.02 5 6 -0.07 -0.03 0.12 0.11 -0.03 -0.01 -0.09 -0.02 0.01 6 6 -0.04 -0.05 0.07 0.08 -0.02 0.07 -0.08 -0.04 0.02 7 6 0.05 0.07 -0.14 -0.01 -0.04 -0.01 -0.01 -0.00 0.00 8 1 0.04 -0.07 -0.07 0.09 -0.02 0.01 -0.04 -0.03 0.01 9 1 -0.03 0.12 0.01 0.03 -0.08 -0.13 -0.07 0.02 0.02 10 1 0.02 0.04 -0.05 0.09 -0.06 -0.13 -0.05 0.02 0.02 11 1 -0.04 -0.10 0.04 0.23 -0.01 -0.07 -0.08 -0.01 0.02 12 1 -0.07 -0.01 0.12 0.16 -0.03 -0.18 -0.09 0.01 0.03 13 1 -0.09 0.03 0.15 0.04 -0.03 -0.03 -0.10 -0.02 0.01 14 1 -0.10 -0.08 0.16 0.15 -0.03 0.01 -0.09 -0.02 0.01 15 1 -0.03 -0.10 0.04 0.12 -0.02 0.09 -0.05 -0.06 0.02 16 1 -0.05 -0.05 0.10 0.05 -0.02 0.12 -0.09 -0.04 0.05 17 6 -0.03 0.08 0.03 -0.01 -0.01 0.03 -0.08 -0.02 0.02 18 6 0.02 -0.01 -0.04 0.00 -0.01 0.05 -0.03 -0.06 0.00 19 1 0.09 0.05 -0.21 0.01 -0.05 -0.02 0.02 0.01 -0.01 20 1 0.02 0.16 -0.14 -0.04 -0.06 -0.04 -0.03 0.02 -0.00 21 6 0.05 0.05 -0.12 -0.03 -0.03 0.05 -0.01 -0.04 0.01 22 6 -0.00 0.01 -0.00 0.02 0.02 0.02 -0.02 -0.08 -0.02 23 1 0.04 -0.07 -0.04 -0.01 0.01 0.05 -0.04 -0.06 -0.00 24 1 0.09 0.02 -0.17 -0.03 -0.01 0.09 0.02 -0.05 0.03 25 1 0.02 0.11 -0.13 -0.06 -0.06 0.06 -0.01 -0.06 0.01 26 1 -0.06 0.05 0.04 -0.01 0.03 0.08 -0.09 -0.02 0.03 27 1 -0.07 0.12 0.06 0.01 -0.04 0.01 -0.09 -0.01 0.01 28 1 0.01 0.11 0.01 -0.07 -0.00 0.01 -0.08 -0.01 0.01 29 8 0.01 0.01 0.03 0.03 0.02 0.01 -0.00 -0.04 -0.07 30 1 -0.02 0.02 -0.01 0.05 0.02 0.04 -0.00 -0.12 -0.04 31 6 -0.01 0.01 0.01 0.02 0.03 -0.03 -0.03 -0.08 0.03 32 1 -0.02 0.02 -0.00 0.01 0.06 -0.05 -0.04 -0.11 0.04 33 1 -0.00 0.01 0.01 0.00 -0.00 -0.06 -0.03 -0.05 0.05 34 1 -0.02 0.02 0.02 0.02 0.06 -0.03 -0.04 -0.09 0.03 35 16 -0.01 0.03 0.01 -0.01 0.03 -0.02 0.10 0.00 0.00 36 8 -0.00 0.02 0.01 0.09 -0.06 0.03 0.10 -0.02 0.12 37 8 -0.04 0.05 0.03 -0.06 0.17 0.00 0.17 0.04 -0.05 38 6 -0.01 0.02 -0.03 -0.12 -0.05 -0.15 0.07 -0.02 0.00 39 1 -0.05 0.02 -0.07 -0.17 -0.07 -0.21 0.14 0.02 0.07 40 1 -0.03 0.03 0.01 -0.19 0.00 -0.14 0.08 0.00 -0.10 41 1 0.04 0.02 -0.05 -0.04 -0.12 -0.19 -0.01 -0.08 0.04 42 1 0.09 -0.08 0.07 0.01 0.02 -0.02 0.06 0.16 -0.12 43 17 0.22 -0.10 0.05 -0.03 0.01 -0.04 0.06 0.18 -0.07 44 1 -0.16 0.08 -0.13 -0.33 0.02 0.04 0.25 -0.08 0.67 45 1 -0.22 -0.22 -0.11 -0.02 0.06 0.02 -0.07 0.03 -0.05 46 8 -0.25 -0.16 -0.18 -0.00 0.02 -0.01 -0.06 0.01 -0.03 47 1 -0.26 -0.08 -0.24 0.08 -0.03 0.02 -0.05 -0.01 -0.01 48 8 -0.04 0.07 0.09 -0.22 0.02 0.24 -0.10 -0.04 0.02 49 1 -0.04 0.07 0.05 -0.28 0.01 0.10 -0.11 -0.05 0.07 10 11 12 A A A Frequencies -- 107.0895 116.3708 122.8279 Red. masses -- 6.9379 6.3461 2.7878 Frc consts -- 0.0469 0.0506 0.0248 IR Inten -- 6.3954 24.3207 8.2197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.01 -0.01 0.04 -0.04 -0.00 0.05 2 6 -0.00 -0.07 0.04 0.04 0.00 -0.00 -0.01 0.02 0.02 3 6 -0.01 -0.07 0.05 0.04 0.02 -0.05 -0.01 0.04 -0.05 4 6 -0.01 -0.06 0.04 0.05 0.01 -0.03 0.02 0.05 -0.06 5 6 -0.03 -0.07 0.06 0.01 -0.01 0.04 -0.04 0.01 0.02 6 6 -0.02 -0.09 0.09 0.02 -0.03 0.05 -0.04 -0.02 0.07 7 6 0.00 -0.05 -0.00 0.02 0.01 -0.01 -0.02 0.01 0.02 8 1 0.00 -0.11 0.03 0.08 -0.01 0.01 0.03 0.02 0.03 9 1 0.00 -0.08 0.05 -0.01 0.04 -0.07 -0.06 0.02 -0.07 10 1 -0.01 -0.06 0.07 0.07 0.04 -0.09 0.02 0.06 -0.07 11 1 -0.01 -0.05 0.05 0.11 -0.00 -0.02 0.10 0.07 -0.03 12 1 -0.01 -0.06 0.03 0.04 0.03 -0.07 0.01 0.08 -0.13 13 1 -0.06 -0.05 0.05 -0.04 0.02 0.04 -0.12 0.04 0.01 14 1 -0.02 -0.07 0.07 0.01 -0.04 0.07 -0.01 -0.00 0.05 15 1 0.03 -0.11 0.10 0.03 -0.03 0.06 0.03 -0.05 0.09 16 1 -0.05 -0.12 0.11 0.00 -0.05 0.04 -0.08 -0.04 0.12 17 6 -0.01 0.01 0.09 -0.04 0.01 0.04 -0.06 0.03 0.05 18 6 -0.00 -0.06 0.02 0.01 -0.00 0.06 -0.03 -0.01 0.03 19 1 0.00 -0.07 -0.03 0.05 0.01 -0.04 0.01 0.02 0.01 20 1 0.00 -0.02 0.00 -0.02 0.02 -0.04 -0.04 0.02 0.01 21 6 0.00 -0.04 -0.02 -0.00 -0.01 0.05 -0.02 -0.01 0.05 22 6 0.01 -0.02 0.01 -0.00 0.02 0.07 0.01 0.01 -0.02 23 1 -0.01 -0.09 0.00 0.01 -0.00 0.06 -0.06 -0.01 0.02 24 1 0.00 -0.05 -0.06 0.02 -0.00 0.08 -0.01 -0.00 0.07 25 1 0.01 0.00 -0.02 -0.04 -0.02 0.05 -0.03 -0.03 0.05 26 1 -0.01 0.04 0.13 -0.05 0.02 0.08 -0.06 0.06 0.09 27 1 -0.01 0.02 0.12 -0.03 0.00 0.02 -0.05 0.01 0.05 28 1 -0.00 0.06 0.05 -0.07 0.02 0.02 -0.10 0.04 0.03 29 8 0.03 -0.01 0.03 -0.00 0.01 0.09 -0.01 -0.00 -0.03 30 1 0.02 -0.00 0.03 0.00 0.04 0.08 0.05 0.04 0.01 31 6 -0.01 0.01 -0.02 0.02 0.02 0.03 0.00 0.03 -0.11 32 1 -0.01 0.01 -0.03 0.02 0.06 -0.01 0.03 0.05 -0.11 33 1 -0.04 -0.01 -0.04 0.04 -0.03 0.01 -0.05 -0.00 -0.15 34 1 0.00 0.03 -0.03 0.00 0.02 0.05 0.04 0.07 -0.15 35 16 -0.01 -0.01 0.01 -0.07 -0.08 0.03 -0.01 0.01 -0.03 36 8 -0.02 0.00 -0.03 -0.03 -0.10 -0.06 0.06 -0.05 0.01 37 8 -0.04 -0.02 0.03 -0.15 -0.08 0.08 -0.02 0.09 -0.02 38 6 0.02 0.00 -0.01 -0.11 -0.10 0.02 -0.05 -0.03 -0.08 39 1 -0.01 0.00 -0.03 -0.12 -0.12 0.02 -0.04 -0.01 -0.07 40 1 0.02 -0.01 0.03 -0.13 -0.09 0.03 -0.06 -0.01 -0.14 41 1 0.05 0.02 -0.02 -0.10 -0.10 0.02 -0.06 -0.08 -0.08 42 1 0.04 -0.00 0.02 0.00 0.27 -0.08 0.00 -0.06 0.02 43 17 -0.00 -0.01 -0.01 0.08 0.22 -0.15 -0.00 -0.05 0.04 44 1 0.01 0.02 -0.16 -0.11 -0.01 -0.62 0.53 -0.13 0.53 45 1 0.01 0.46 -0.23 -0.09 -0.03 -0.01 -0.01 0.01 0.05 46 8 -0.00 0.47 -0.32 -0.07 -0.08 0.01 0.01 -0.03 0.01 47 1 0.21 0.20 -0.15 -0.07 -0.05 -0.01 0.04 0.03 -0.03 48 8 0.08 0.02 -0.02 0.20 -0.03 -0.04 0.21 -0.02 -0.01 49 1 0.08 0.02 -0.02 0.17 -0.03 -0.13 0.06 -0.02 -0.04 13 14 15 A A A Frequencies -- 128.3580 139.8420 164.6275 Red. masses -- 3.0115 4.8840 1.8689 Frc consts -- 0.0292 0.0563 0.0298 IR Inten -- 9.1627 2.0436 1.7459 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.06 0.01 -0.08 -0.04 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.02 0.02 -0.03 -0.00 -0.01 -0.01 0.02 3 6 0.00 -0.04 0.09 -0.03 0.05 0.01 0.00 -0.01 -0.03 4 6 -0.03 -0.07 0.10 -0.12 0.08 -0.07 0.04 0.01 -0.05 5 6 0.06 -0.00 -0.01 -0.15 0.00 -0.11 -0.01 -0.01 0.02 6 6 0.04 0.06 -0.10 -0.08 -0.08 -0.09 -0.01 -0.01 0.01 7 6 0.01 0.01 -0.03 0.07 -0.04 0.02 -0.02 -0.05 0.08 8 1 -0.06 -0.01 -0.05 0.01 -0.02 -0.00 -0.01 0.05 0.04 9 1 0.07 -0.01 0.13 -0.01 0.02 0.01 -0.02 -0.05 -0.06 10 1 -0.05 -0.08 0.11 -0.02 0.11 0.07 0.01 -0.00 -0.04 11 1 -0.17 -0.10 0.06 -0.11 0.12 -0.05 0.12 0.03 -0.02 12 1 -0.02 -0.11 0.23 -0.15 0.13 -0.09 0.04 0.03 -0.12 13 1 0.17 -0.03 0.01 -0.17 -0.01 -0.13 -0.06 0.06 0.05 14 1 0.05 0.03 -0.04 -0.19 0.02 -0.14 0.00 -0.05 0.07 15 1 -0.04 0.08 -0.12 -0.07 -0.08 -0.08 -0.01 -0.03 0.00 16 1 0.09 0.10 -0.14 -0.12 -0.14 -0.10 -0.01 -0.00 0.03 17 6 0.08 -0.01 -0.07 0.04 -0.10 -0.05 0.05 0.01 0.02 18 6 0.03 0.04 -0.04 0.05 -0.10 -0.04 0.01 -0.00 -0.04 19 1 -0.02 0.00 -0.03 0.04 -0.03 0.06 -0.18 -0.06 0.18 20 1 0.04 0.01 -0.01 0.11 -0.06 0.05 0.11 -0.16 0.17 21 6 0.02 0.04 -0.07 0.09 -0.07 -0.06 0.02 0.04 -0.10 22 6 -0.02 -0.01 0.01 0.04 -0.00 0.02 -0.01 -0.01 -0.01 23 1 0.07 0.04 -0.03 0.06 -0.13 -0.04 0.03 -0.05 -0.04 24 1 0.01 0.04 -0.11 0.09 -0.09 -0.12 -0.04 -0.00 -0.28 25 1 0.03 0.09 -0.07 0.13 -0.02 -0.07 0.13 0.21 -0.12 26 1 0.07 -0.05 -0.12 0.06 -0.08 -0.07 -0.00 -0.13 -0.08 27 1 0.06 0.02 -0.05 0.05 -0.12 -0.04 -0.06 0.15 0.09 28 1 0.13 -0.02 -0.04 0.04 -0.11 -0.03 0.25 0.03 0.08 29 8 -0.02 -0.02 0.03 0.16 0.02 0.17 -0.02 -0.02 -0.00 30 1 -0.08 -0.02 -0.02 0.02 0.07 0.05 -0.03 -0.02 -0.02 31 6 0.01 -0.05 0.12 -0.04 0.08 -0.09 0.01 -0.04 0.02 32 1 -0.01 -0.05 0.10 -0.06 0.11 -0.13 0.02 -0.03 0.02 33 1 0.10 -0.03 0.16 -0.09 0.02 -0.14 0.05 -0.03 0.04 34 1 -0.04 -0.11 0.18 -0.01 0.18 -0.08 -0.00 -0.07 0.03 35 16 -0.05 0.01 0.01 0.02 0.03 0.06 -0.01 -0.02 -0.00 36 8 0.01 -0.05 0.08 0.04 0.03 -0.03 -0.03 -0.01 -0.01 37 8 -0.08 0.12 0.02 -0.14 0.05 0.17 -0.02 -0.03 0.00 38 6 -0.10 -0.04 -0.11 0.06 0.04 -0.07 0.00 -0.01 0.01 39 1 -0.10 0.01 -0.11 -0.05 0.06 -0.19 0.01 0.00 0.02 40 1 -0.11 -0.01 -0.18 0.05 0.03 0.03 0.02 -0.02 -0.01 41 1 -0.09 -0.13 -0.11 0.22 0.04 -0.14 -0.01 -0.00 0.01 42 1 0.01 0.02 0.00 0.07 0.03 0.05 -0.01 0.02 -0.01 43 17 -0.00 0.02 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.00 44 1 0.29 -0.21 0.38 0.06 -0.12 0.13 0.16 0.08 0.29 45 1 0.03 -0.03 -0.06 -0.01 0.03 -0.02 0.10 -0.20 -0.23 46 8 0.00 0.03 -0.03 0.01 -0.01 0.05 0.03 -0.00 0.00 47 1 -0.06 0.01 -0.01 -0.03 -0.00 0.05 -0.39 0.15 -0.07 48 8 0.06 -0.10 -0.00 -0.04 -0.02 0.00 0.01 0.14 0.05 49 1 -0.09 -0.10 -0.04 -0.10 -0.02 0.10 -0.03 0.14 0.08 16 17 18 A A A Frequencies -- 168.1334 172.6727 197.8251 Red. masses -- 2.2155 1.3125 2.2210 Frc consts -- 0.0369 0.0231 0.0512 IR Inten -- 82.3324 58.0008 12.3120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.03 -0.07 2 6 -0.00 0.00 -0.02 -0.01 -0.01 0.03 -0.00 0.04 -0.05 3 6 -0.00 -0.02 0.04 -0.00 -0.01 -0.00 -0.00 0.05 -0.11 4 6 -0.03 -0.02 0.03 0.02 0.03 -0.04 -0.02 -0.06 0.03 5 6 0.03 0.00 -0.05 -0.01 0.01 -0.01 -0.03 -0.03 0.12 6 6 0.01 0.03 -0.04 -0.01 -0.01 0.02 -0.02 0.01 -0.05 7 6 0.02 0.03 -0.05 -0.01 -0.03 0.05 -0.05 -0.05 0.08 8 1 -0.02 -0.03 -0.04 -0.01 0.02 0.03 0.01 0.12 -0.02 9 1 0.04 -0.01 0.07 -0.00 -0.05 -0.02 -0.11 0.16 -0.11 10 1 -0.03 -0.04 0.07 -0.01 0.00 0.02 0.07 0.05 -0.23 11 1 -0.11 -0.02 0.01 0.07 0.07 -0.01 0.00 -0.20 -0.01 12 1 -0.02 -0.05 0.10 0.02 0.05 -0.10 -0.04 -0.05 0.11 13 1 0.09 -0.08 -0.09 -0.05 0.00 -0.02 -0.01 0.10 0.21 14 1 0.05 0.07 -0.11 -0.00 0.00 -0.01 -0.07 -0.15 0.22 15 1 0.01 0.05 -0.02 0.02 -0.02 0.02 -0.12 -0.02 -0.11 16 1 0.02 0.05 -0.02 -0.02 -0.03 0.03 0.04 0.07 -0.08 17 6 -0.02 -0.02 -0.04 0.03 0.01 0.03 0.00 0.02 -0.07 18 6 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.03 -0.01 19 1 0.10 0.04 -0.11 -0.11 -0.04 0.10 -0.10 -0.00 0.18 20 1 -0.05 0.10 -0.09 0.08 -0.08 0.11 -0.02 -0.18 0.07 21 6 -0.00 -0.02 0.04 0.02 0.04 -0.08 -0.05 -0.03 0.08 22 6 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 23 1 -0.01 0.03 0.01 0.02 -0.05 -0.03 -0.01 0.10 0.00 24 1 0.03 -0.00 0.14 -0.02 0.00 -0.22 -0.09 0.01 0.14 25 1 -0.06 -0.11 0.05 0.09 0.17 -0.09 -0.04 -0.11 0.08 26 1 0.03 0.09 0.02 0.04 0.01 0.00 -0.08 -0.19 -0.20 27 1 0.07 -0.13 -0.09 0.01 0.04 0.05 -0.16 0.22 -0.01 28 1 -0.17 -0.04 -0.07 0.08 0.02 0.03 0.27 0.01 0.02 29 8 0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.06 0.05 0.02 30 1 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 31 6 0.02 -0.02 -0.01 0.00 -0.02 0.03 -0.02 0.01 0.06 32 1 0.02 -0.01 -0.02 0.00 -0.03 0.03 -0.07 0.04 -0.01 33 1 0.02 -0.03 -0.02 0.02 -0.00 0.04 0.08 -0.02 0.07 34 1 0.01 -0.02 -0.01 -0.01 -0.04 0.03 -0.08 -0.00 0.15 35 16 -0.01 -0.04 -0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 36 8 -0.02 -0.03 -0.06 -0.02 0.01 0.03 0.08 -0.02 -0.08 37 8 -0.04 -0.06 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.02 38 6 0.01 -0.02 0.02 -0.00 0.01 -0.01 0.00 -0.02 0.01 39 1 0.02 -0.02 0.03 -0.00 0.01 -0.00 -0.01 -0.05 -0.00 40 1 0.02 -0.03 0.02 -0.00 0.01 -0.01 -0.01 -0.01 0.04 41 1 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.00 42 1 0.03 0.02 0.03 0.01 0.00 0.00 0.02 -0.00 0.03 43 17 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 44 1 0.24 0.12 0.45 -0.03 -0.01 -0.06 0.03 -0.02 0.04 45 1 -0.11 0.21 0.25 -0.17 0.31 0.44 -0.04 0.10 0.20 46 8 -0.03 0.00 0.00 -0.04 -0.02 0.00 -0.01 0.01 -0.02 47 1 0.42 -0.16 0.08 0.65 -0.16 0.05 0.25 0.02 -0.05 48 8 0.01 0.21 0.07 0.00 -0.03 -0.01 -0.00 0.00 -0.00 49 1 -0.04 0.21 0.13 0.01 -0.03 -0.03 -0.01 0.00 0.02 19 20 21 A A A Frequencies -- 205.6462 228.7152 243.0870 Red. masses -- 3.5460 2.3846 1.0805 Frc consts -- 0.0884 0.0735 0.0376 IR Inten -- 11.8128 5.3220 143.4346 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 -0.06 0.05 0.01 0.01 -0.00 -0.00 2 6 0.05 0.03 -0.03 -0.07 0.03 0.01 -0.01 -0.02 0.00 3 6 0.04 0.06 -0.06 -0.03 -0.03 0.00 -0.00 -0.03 0.02 4 6 0.01 -0.04 0.04 0.03 -0.02 0.02 -0.00 0.01 -0.02 5 6 0.00 -0.02 0.08 0.08 0.02 -0.01 -0.01 0.01 -0.00 6 6 0.02 -0.00 -0.04 0.02 0.08 0.01 0.00 -0.00 -0.00 7 6 0.04 -0.01 0.04 -0.06 0.02 0.03 -0.01 0.00 -0.03 8 1 0.06 0.07 -0.02 -0.08 0.05 0.01 -0.02 -0.03 -0.01 9 1 -0.03 0.15 -0.06 -0.03 -0.03 -0.00 0.03 -0.06 0.02 10 1 0.09 0.06 -0.15 -0.05 -0.07 -0.02 -0.03 -0.03 0.06 11 1 0.01 -0.14 0.00 0.01 -0.01 0.01 0.01 0.04 -0.00 12 1 -0.01 -0.02 0.12 0.06 -0.06 0.02 0.01 0.00 -0.04 13 1 0.03 0.06 0.15 0.11 -0.02 -0.02 -0.03 0.06 0.02 14 1 -0.04 -0.10 0.14 0.11 0.06 -0.03 -0.01 -0.02 0.03 15 1 -0.06 -0.02 -0.09 -0.00 0.12 0.02 0.01 -0.01 -0.00 16 1 0.06 0.03 -0.07 0.05 0.13 0.01 -0.01 -0.01 0.00 17 6 0.05 -0.01 -0.05 -0.10 0.06 0.00 0.03 0.01 0.01 18 6 0.02 -0.01 -0.01 -0.04 0.02 0.00 -0.00 0.01 -0.01 19 1 0.05 0.02 0.08 -0.10 0.03 0.06 0.03 -0.00 -0.06 20 1 0.03 -0.07 0.01 -0.02 0.00 0.06 -0.04 0.04 -0.05 21 6 0.03 -0.04 0.08 -0.04 0.05 -0.03 -0.02 -0.01 0.01 22 6 0.02 -0.02 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.01 23 1 0.02 0.05 0.00 -0.04 -0.00 0.00 -0.01 0.02 -0.01 24 1 0.04 -0.01 0.16 -0.06 0.03 -0.10 -0.01 0.00 0.06 25 1 0.03 -0.13 0.08 -0.01 0.12 -0.03 -0.04 -0.06 0.02 26 1 0.01 -0.12 -0.13 -0.11 0.06 0.04 0.05 0.03 0.01 27 1 -0.04 0.10 -0.01 -0.10 0.06 -0.02 0.05 -0.01 0.03 28 1 0.20 -0.02 0.01 -0.13 0.07 -0.01 0.02 0.02 -0.00 29 8 -0.09 -0.11 -0.01 0.03 -0.04 0.03 -0.00 -0.00 -0.00 30 1 0.04 0.07 0.02 -0.02 -0.02 -0.00 -0.01 0.00 -0.01 31 6 0.05 0.01 -0.20 -0.03 -0.02 -0.02 -0.00 -0.00 0.01 32 1 0.18 -0.05 -0.05 -0.04 0.00 -0.05 -0.02 0.00 -0.00 33 1 -0.21 0.04 -0.24 -0.02 -0.04 -0.04 0.02 0.00 0.02 34 1 0.19 0.05 -0.44 -0.03 0.00 -0.01 -0.02 -0.00 0.04 35 16 -0.05 -0.02 0.04 0.03 -0.04 0.02 0.00 -0.01 0.00 36 8 -0.16 0.04 0.18 0.02 -0.03 0.02 -0.00 -0.00 0.01 37 8 -0.00 0.01 0.01 -0.01 -0.05 0.05 0.00 -0.01 0.00 38 6 0.06 0.04 -0.05 0.15 0.00 -0.15 0.01 -0.00 -0.01 39 1 0.04 0.15 -0.07 -0.14 0.01 -0.45 -0.02 -0.00 -0.05 40 1 0.12 0.00 -0.09 0.14 -0.05 0.15 0.01 -0.01 0.02 41 1 0.09 0.02 -0.06 0.53 0.09 -0.31 0.06 0.01 -0.03 42 1 -0.02 0.02 -0.04 0.04 0.01 0.03 -0.01 0.01 0.00 43 17 0.00 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.01 -0.01 0.02 -0.06 0.03 -0.12 -0.00 -0.00 -0.00 45 1 -0.01 0.03 0.11 0.00 -0.02 -0.03 -0.01 0.04 0.37 46 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.02 47 1 0.11 0.03 -0.04 -0.02 -0.04 0.02 -0.02 0.73 -0.50 48 8 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 49 1 -0.04 0.01 0.01 0.07 -0.01 0.03 -0.00 0.00 0.01 22 23 24 A A A Frequencies -- 262.2105 282.1703 285.8847 Red. masses -- 1.7868 1.3624 2.4645 Frc consts -- 0.0724 0.0639 0.1187 IR Inten -- 8.5529 14.6380 6.5426 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.03 -0.04 2 6 -0.00 -0.03 -0.01 0.02 0.00 -0.01 -0.05 -0.00 -0.01 3 6 -0.00 -0.03 0.02 0.01 0.02 -0.02 -0.03 -0.06 0.00 4 6 -0.01 0.04 -0.06 -0.03 -0.02 0.02 -0.00 -0.02 -0.04 5 6 -0.07 0.00 0.02 -0.01 -0.02 -0.00 -0.03 -0.02 0.01 6 6 -0.02 -0.04 0.01 -0.00 -0.03 0.00 -0.03 -0.01 0.00 7 6 -0.02 0.01 -0.06 0.00 -0.03 0.03 -0.05 -0.01 0.01 8 1 -0.02 -0.05 -0.02 0.03 0.03 -0.00 -0.08 0.02 -0.02 9 1 0.05 -0.10 0.02 -0.02 0.07 -0.02 0.02 -0.12 0.00 10 1 -0.04 -0.01 0.10 0.04 0.03 -0.06 -0.08 -0.08 0.05 11 1 0.08 0.10 -0.01 -0.07 -0.07 -0.01 0.05 0.02 -0.01 12 1 -0.01 0.07 -0.16 -0.04 -0.02 0.08 0.00 -0.01 -0.11 13 1 -0.14 0.06 0.03 -0.00 -0.03 -0.01 -0.06 0.01 0.01 14 1 -0.07 -0.05 0.07 -0.02 -0.01 -0.01 -0.01 -0.05 0.04 15 1 0.00 -0.10 -0.01 0.02 -0.05 -0.00 -0.03 -0.04 -0.01 16 1 -0.06 -0.07 0.03 -0.02 -0.04 0.02 -0.03 -0.00 0.01 17 6 0.15 0.04 0.03 -0.03 -0.03 -0.03 -0.01 0.10 -0.01 18 6 0.00 0.05 -0.04 0.01 0.01 0.01 -0.00 0.04 -0.05 19 1 0.07 -0.00 -0.14 -0.06 -0.03 0.09 -0.04 -0.00 0.02 20 1 -0.10 0.07 -0.11 0.04 -0.10 0.05 -0.06 -0.02 0.01 21 6 -0.05 -0.03 0.06 0.01 0.01 -0.01 -0.04 -0.01 0.03 22 6 -0.00 0.05 -0.03 0.01 0.02 0.01 0.02 0.00 -0.05 23 1 -0.03 0.11 -0.04 0.02 -0.00 0.01 -0.03 0.08 -0.05 24 1 -0.04 0.04 0.22 -0.02 -0.00 -0.07 -0.07 0.03 0.09 25 1 -0.11 -0.19 0.07 0.04 0.06 -0.02 -0.03 -0.08 0.03 26 1 0.17 0.03 -0.04 0.02 0.12 0.08 0.05 0.26 0.11 27 1 0.13 0.06 0.13 0.09 -0.18 -0.10 0.10 -0.05 -0.01 28 1 0.24 0.06 0.04 -0.25 -0.05 -0.08 -0.19 0.12 -0.10 29 8 -0.03 0.01 -0.02 -0.04 0.01 -0.02 -0.01 -0.03 0.00 30 1 -0.04 0.04 -0.05 0.01 0.03 0.01 -0.02 0.04 -0.05 31 6 0.00 0.02 0.05 0.08 -0.02 0.00 0.19 -0.12 -0.03 32 1 -0.07 0.03 -0.02 0.14 -0.01 0.04 0.30 -0.04 -0.01 33 1 0.14 0.02 0.09 0.08 -0.01 0.01 0.30 -0.13 -0.00 34 1 -0.07 -0.01 0.18 0.08 -0.09 -0.04 0.14 -0.30 -0.03 35 16 -0.01 -0.02 0.01 -0.02 0.02 -0.00 0.00 0.01 0.02 36 8 -0.01 -0.02 0.04 0.01 -0.01 0.00 0.04 -0.01 -0.02 37 8 0.02 -0.03 -0.01 0.01 0.03 -0.02 -0.09 0.06 0.08 38 6 0.02 -0.00 -0.04 -0.04 0.02 0.07 0.07 0.06 0.05 39 1 -0.18 -0.08 -0.25 -0.32 -0.24 -0.22 0.25 0.20 0.24 40 1 -0.01 -0.03 0.20 -0.13 -0.01 0.52 0.17 0.02 -0.15 41 1 0.28 0.09 -0.15 0.30 0.27 -0.08 -0.15 0.03 0.15 42 1 0.02 0.02 0.06 -0.01 0.06 0.12 -0.00 -0.02 -0.06 43 17 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.03 0.03 0.07 0.04 0.02 0.08 -0.06 -0.09 -0.14 45 1 -0.02 0.02 -0.18 -0.01 0.03 -0.01 -0.02 0.03 -0.08 46 8 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.01 -0.30 0.20 -0.03 0.08 -0.05 -0.04 -0.04 0.02 48 8 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 49 1 0.04 0.01 0.03 0.04 -0.00 0.03 -0.07 -0.02 0.04 25 26 27 A A A Frequencies -- 294.0212 314.2554 324.7691 Red. masses -- 1.4630 2.6744 2.0228 Frc consts -- 0.0745 0.1556 0.1257 IR Inten -- 10.4407 0.1388 1.3847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.00 -0.03 0.09 0.01 0.01 -0.03 2 6 -0.02 -0.01 0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.04 3 6 -0.01 -0.03 0.03 -0.02 0.04 -0.10 0.00 -0.04 0.02 4 6 0.01 0.01 -0.01 -0.11 -0.05 -0.01 -0.06 -0.03 -0.01 5 6 0.03 0.02 -0.03 -0.03 0.04 -0.06 -0.01 -0.01 -0.10 6 6 0.00 0.03 -0.00 -0.02 0.03 -0.00 -0.01 -0.03 0.01 7 6 0.01 0.04 -0.05 -0.06 -0.02 -0.09 -0.01 -0.06 0.03 8 1 -0.02 -0.06 -0.00 0.12 -0.10 0.02 -0.03 0.01 -0.05 9 1 0.00 -0.06 0.02 -0.15 0.14 -0.11 0.08 -0.06 0.05 10 1 -0.04 -0.04 0.05 0.10 0.12 -0.19 -0.04 -0.05 0.09 11 1 0.00 0.04 0.00 -0.25 -0.16 -0.10 -0.17 -0.03 -0.04 12 1 0.03 -0.01 -0.03 -0.11 -0.09 0.18 -0.06 -0.05 0.08 13 1 0.05 -0.00 -0.04 0.02 -0.02 -0.08 0.01 -0.09 -0.14 14 1 0.05 0.04 -0.05 0.01 0.08 -0.09 0.02 0.07 -0.16 15 1 0.00 0.07 0.01 -0.03 0.10 0.03 0.10 -0.06 0.04 16 1 0.02 0.04 -0.02 -0.02 -0.02 -0.07 -0.07 -0.08 0.07 17 6 -0.00 -0.01 0.03 0.06 -0.10 0.08 -0.06 0.16 0.01 18 6 -0.02 -0.02 0.02 -0.02 0.03 0.11 0.03 0.01 -0.01 19 1 0.09 0.03 -0.12 -0.09 -0.07 -0.15 -0.05 -0.03 0.09 20 1 -0.03 0.13 -0.07 -0.09 -0.02 -0.10 0.01 -0.14 0.02 21 6 0.01 -0.01 0.00 -0.09 0.07 -0.03 -0.01 -0.03 0.03 22 6 -0.01 -0.04 0.01 0.04 0.07 0.08 0.04 0.03 0.01 23 1 -0.02 -0.03 0.02 -0.01 -0.01 0.10 0.03 0.05 -0.00 24 1 0.05 -0.01 0.03 -0.10 0.03 -0.13 -0.04 -0.01 0.06 25 1 -0.03 -0.02 0.01 -0.14 0.21 -0.04 0.00 -0.06 0.03 26 1 -0.15 -0.37 -0.19 0.06 -0.17 -0.04 -0.17 0.02 0.03 27 1 -0.28 0.34 0.13 0.01 -0.04 0.10 -0.20 0.32 0.07 28 1 0.45 0.01 0.16 0.18 -0.13 0.15 0.12 0.25 -0.03 29 8 -0.01 -0.02 -0.01 -0.02 0.03 -0.00 0.05 0.02 0.03 30 1 -0.00 -0.04 0.01 0.10 0.07 0.10 0.03 0.02 0.00 31 6 0.02 -0.06 -0.05 0.15 0.02 0.03 0.05 0.03 0.03 32 1 0.10 -0.06 0.03 0.23 0.06 0.06 0.19 -0.12 0.29 33 1 -0.08 -0.05 -0.07 0.14 0.00 0.02 -0.18 0.19 0.07 34 1 0.07 -0.07 -0.16 0.15 -0.06 -0.03 0.19 -0.03 -0.26 35 16 -0.00 0.02 -0.00 0.00 -0.01 0.01 0.02 0.01 0.01 36 8 0.04 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.05 0.01 37 8 -0.03 0.05 0.02 0.02 -0.04 -0.00 0.04 -0.04 -0.00 38 6 -0.01 0.03 0.08 0.05 0.00 -0.07 -0.07 -0.05 -0.04 39 1 -0.09 -0.10 -0.01 0.09 0.14 -0.02 -0.10 -0.10 -0.06 40 1 -0.03 0.00 0.29 0.09 -0.00 -0.21 -0.16 0.02 -0.07 41 1 0.10 0.19 0.04 -0.01 -0.10 -0.05 -0.05 -0.15 -0.05 42 1 -0.01 0.02 0.04 -0.03 -0.03 -0.07 -0.03 0.01 0.01 43 17 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 44 1 0.01 -0.04 -0.01 0.00 -0.03 -0.02 -0.01 0.16 0.07 45 1 0.04 -0.07 0.09 0.01 -0.02 0.05 0.02 -0.06 0.03 46 8 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 47 1 0.06 -0.04 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.00 48 8 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 49 1 -0.01 -0.01 0.03 -0.03 0.01 0.02 0.13 -0.00 -0.08 28 29 30 A A A Frequencies -- 330.4469 338.6505 350.1049 Red. masses -- 1.2606 1.1019 2.1359 Frc consts -- 0.0811 0.0745 0.1543 IR Inten -- 6.5226 115.2418 27.4624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 2 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 3 6 0.02 0.02 0.01 -0.01 -0.00 0.00 -0.02 -0.05 0.06 4 6 -0.03 -0.00 0.02 0.01 0.01 -0.00 0.05 0.02 -0.02 5 6 0.02 0.00 -0.06 -0.01 -0.00 0.03 -0.03 -0.03 0.06 6 6 0.02 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.02 7 6 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.04 -0.01 8 1 0.04 0.00 -0.01 -0.02 -0.00 -0.00 -0.08 -0.01 -0.00 9 1 0.02 0.06 0.02 -0.01 -0.02 0.00 0.04 -0.14 0.05 10 1 0.03 0.03 0.00 -0.02 -0.01 0.01 -0.08 -0.08 0.12 11 1 -0.13 -0.03 -0.01 0.05 0.02 0.02 0.21 0.13 0.06 12 1 -0.04 -0.02 0.12 0.02 0.01 -0.04 0.05 0.07 -0.21 13 1 0.04 -0.09 -0.11 -0.02 0.03 0.04 -0.06 0.06 0.11 14 1 0.03 0.08 -0.14 -0.02 -0.03 0.05 -0.04 -0.10 0.12 15 1 0.10 -0.03 0.06 0.01 -0.02 -0.01 -0.09 -0.02 -0.06 16 1 -0.04 -0.07 0.07 0.00 0.03 0.03 0.01 0.03 -0.04 17 6 -0.04 0.04 0.01 0.01 -0.05 -0.02 -0.11 -0.10 -0.08 18 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 19 1 -0.01 -0.02 0.06 0.00 0.01 -0.02 0.04 0.03 -0.06 20 1 0.03 -0.08 0.02 -0.01 0.03 -0.01 -0.01 0.10 -0.01 21 6 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 22 6 0.01 0.01 -0.01 -0.00 0.00 0.00 0.04 0.05 0.01 23 1 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 24 1 -0.00 -0.01 0.02 0.00 0.00 -0.01 0.03 0.01 -0.00 25 1 0.02 -0.04 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 26 1 -0.12 -0.08 0.00 0.02 -0.05 -0.05 -0.20 -0.25 -0.13 27 1 -0.13 0.16 0.02 0.02 -0.06 -0.04 -0.20 0.03 -0.17 28 1 0.08 0.07 0.02 -0.01 -0.08 0.01 -0.03 -0.14 -0.00 29 8 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.02 0.03 0.03 30 1 -0.01 0.04 -0.01 -0.01 0.00 0.00 0.02 0.08 0.02 31 6 0.01 0.01 -0.02 0.02 -0.01 -0.00 0.13 0.01 -0.01 32 1 -0.20 0.23 -0.41 0.05 -0.02 0.03 0.10 0.15 -0.16 33 1 0.40 -0.22 -0.06 -0.01 -0.00 -0.00 0.34 -0.11 -0.02 34 1 -0.21 0.06 0.42 0.03 -0.04 -0.05 0.01 -0.06 0.17 35 16 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 0.02 36 8 -0.01 -0.01 0.02 0.01 -0.00 -0.01 -0.05 0.07 0.01 37 8 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.07 -0.05 -0.01 38 6 0.02 0.03 0.01 0.00 0.00 -0.01 -0.06 -0.03 -0.05 39 1 0.04 0.07 0.03 0.02 0.03 0.01 -0.11 -0.06 -0.10 40 1 0.06 -0.00 -0.00 0.01 0.00 -0.04 -0.14 0.04 -0.08 41 1 -0.00 0.05 0.02 -0.02 -0.02 -0.00 -0.01 -0.15 -0.07 42 1 -0.04 -0.00 -0.02 0.01 -0.00 0.00 -0.09 0.00 -0.02 43 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.03 0.14 0.04 -0.10 0.67 0.23 0.04 -0.14 -0.02 45 1 0.05 -0.09 0.08 0.01 -0.02 0.01 0.12 -0.21 0.16 46 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 47 1 0.00 0.01 -0.01 0.00 -0.00 0.00 0.05 -0.05 0.03 48 8 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.01 0.01 -0.00 49 1 0.11 -0.01 -0.07 0.55 -0.04 -0.36 -0.12 0.01 0.07 31 32 33 A A A Frequencies -- 362.6487 368.5416 396.6400 Red. masses -- 1.5445 1.4847 2.4381 Frc consts -- 0.1197 0.1188 0.2260 IR Inten -- 119.2947 132.6783 1.7116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 -0.00 -0.02 -0.01 0.00 -0.00 2 6 -0.04 0.00 0.02 0.03 0.00 -0.03 -0.02 0.02 -0.00 3 6 -0.03 -0.01 -0.05 0.03 -0.00 0.06 -0.03 0.09 -0.00 4 6 -0.00 -0.04 -0.01 0.01 0.04 0.02 0.01 0.04 0.08 5 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.06 0.02 -0.02 6 6 -0.02 0.05 -0.02 0.03 -0.05 0.02 0.08 -0.07 0.13 7 6 0.00 0.03 0.00 -0.00 -0.02 -0.01 -0.02 0.01 0.00 8 1 -0.02 -0.00 0.03 -0.00 -0.00 -0.04 -0.00 0.01 0.00 9 1 -0.10 0.00 -0.07 0.11 -0.03 0.09 -0.13 0.20 -0.01 10 1 0.00 -0.01 -0.11 -0.03 -0.01 0.14 0.05 0.10 -0.13 11 1 -0.02 -0.07 -0.03 0.03 0.08 0.04 -0.05 0.03 0.06 12 1 0.01 -0.06 0.02 0.00 0.05 -0.02 0.04 0.01 0.12 13 1 0.03 0.02 0.00 -0.05 0.00 -0.00 0.06 -0.13 -0.12 14 1 0.04 0.00 0.01 -0.04 -0.01 0.01 0.05 0.15 -0.14 15 1 -0.08 0.11 -0.02 0.08 -0.11 0.02 0.32 -0.18 0.19 16 1 0.04 0.09 -0.07 -0.02 -0.07 0.08 -0.08 -0.13 0.35 17 6 0.03 0.02 0.04 -0.07 -0.04 -0.07 0.04 -0.09 -0.03 18 6 -0.00 -0.03 -0.00 0.00 0.02 0.03 -0.04 0.03 -0.11 19 1 0.05 0.03 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 20 1 -0.01 0.09 0.01 0.00 -0.08 -0.02 -0.02 -0.01 0.00 21 6 0.02 -0.02 0.00 -0.02 0.02 -0.00 -0.03 -0.00 -0.01 22 6 0.01 -0.04 -0.01 0.00 0.03 0.02 -0.06 0.01 -0.12 23 1 -0.01 -0.04 -0.01 0.02 0.03 0.03 -0.11 0.04 -0.13 24 1 0.04 -0.02 0.02 -0.04 0.02 -0.03 -0.03 0.04 0.08 25 1 0.02 -0.04 0.00 -0.03 0.06 -0.00 -0.00 -0.12 -0.00 26 1 0.07 0.05 0.03 -0.15 -0.19 -0.12 0.05 -0.15 -0.13 27 1 0.03 0.01 0.10 -0.19 0.12 -0.11 0.04 -0.08 -0.08 28 1 0.05 0.03 0.04 0.07 -0.06 0.00 0.07 -0.18 0.08 29 8 0.04 -0.02 0.03 -0.03 0.02 -0.02 -0.01 0.01 -0.02 30 1 0.01 -0.01 0.00 0.01 0.02 0.02 -0.15 0.02 -0.14 31 6 0.02 -0.04 -0.04 0.01 0.04 0.02 -0.00 -0.07 -0.02 32 1 -0.04 0.06 -0.19 0.04 0.01 0.07 0.07 -0.10 0.07 33 1 0.17 -0.15 -0.06 -0.05 0.06 0.02 0.03 0.01 0.04 34 1 -0.06 -0.03 0.13 0.04 0.03 -0.05 -0.01 -0.21 -0.07 35 16 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.04 36 8 -0.05 0.07 -0.00 0.03 -0.05 0.01 0.00 0.06 -0.03 37 8 0.03 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.04 0.07 38 6 -0.07 -0.03 0.00 0.04 0.02 -0.01 -0.04 -0.03 -0.03 39 1 -0.09 -0.12 -0.02 0.08 0.12 0.03 -0.05 -0.05 -0.05 40 1 -0.16 0.04 0.01 0.12 -0.02 -0.06 -0.12 0.05 -0.10 41 1 -0.05 -0.09 -0.01 0.00 0.03 0.01 -0.02 -0.17 -0.04 42 1 0.23 0.04 0.17 0.20 0.02 0.14 0.07 0.02 0.07 43 17 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 44 1 -0.00 0.04 0.02 -0.01 -0.03 -0.04 -0.00 -0.09 -0.07 45 1 -0.30 0.57 -0.38 -0.30 0.58 -0.37 0.01 -0.01 0.02 46 8 0.02 -0.03 0.02 0.02 -0.03 0.02 0.00 0.00 0.00 47 1 -0.06 0.11 -0.07 -0.05 0.11 -0.07 -0.01 0.04 -0.02 48 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 49 1 0.03 -0.00 -0.05 -0.02 0.00 0.03 -0.03 0.00 0.12 34 35 36 A A A Frequencies -- 402.9894 437.1490 449.2800 Red. masses -- 2.8940 4.0536 2.9055 Frc consts -- 0.2769 0.4564 0.3455 IR Inten -- 3.6882 21.1982 12.4423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.04 0.03 -0.02 0.02 -0.05 0.08 -0.05 2 6 -0.07 0.01 0.09 -0.03 -0.09 -0.00 -0.06 0.10 -0.04 3 6 -0.05 -0.03 -0.07 -0.11 0.05 0.01 -0.02 -0.03 -0.02 4 6 0.01 -0.09 -0.03 -0.01 0.09 0.04 -0.01 -0.06 -0.02 5 6 0.02 -0.09 -0.05 0.04 0.17 0.08 -0.02 -0.08 -0.04 6 6 -0.06 -0.01 0.01 0.10 0.07 0.02 -0.04 -0.07 0.10 7 6 0.08 0.10 0.06 -0.06 -0.11 -0.06 -0.04 0.10 0.02 8 1 -0.05 0.02 0.10 -0.05 -0.13 -0.02 -0.08 0.13 -0.05 9 1 -0.22 -0.00 -0.13 -0.21 0.09 -0.02 0.07 -0.05 0.01 10 1 0.04 -0.04 -0.22 -0.00 0.13 -0.06 -0.11 -0.13 0.00 11 1 0.01 -0.11 -0.04 0.00 0.13 0.06 -0.04 -0.07 -0.03 12 1 0.00 -0.08 -0.01 0.08 -0.01 -0.02 -0.03 -0.04 0.01 13 1 0.04 -0.18 -0.11 0.05 0.24 0.13 -0.05 -0.20 -0.13 14 1 0.09 0.01 -0.12 -0.04 0.08 0.13 0.06 0.03 -0.11 15 1 -0.10 0.04 0.01 0.10 0.11 0.04 0.16 -0.23 0.12 16 1 0.00 0.04 -0.03 0.08 0.03 0.01 -0.16 -0.08 0.32 17 6 -0.04 -0.05 0.04 -0.06 -0.02 0.00 0.08 -0.02 -0.08 18 6 0.02 0.00 -0.10 0.02 -0.01 -0.07 0.00 0.03 0.06 19 1 0.18 0.11 0.00 -0.08 -0.14 -0.09 -0.04 0.14 0.08 20 1 0.08 0.26 0.10 -0.07 -0.11 -0.07 -0.02 0.06 0.03 21 6 0.12 -0.03 0.01 -0.07 -0.08 -0.06 -0.02 0.09 0.03 22 6 0.03 0.11 -0.10 0.09 0.02 -0.08 0.04 -0.04 0.07 23 1 -0.08 -0.04 -0.15 -0.05 -0.02 -0.10 0.06 0.07 0.09 24 1 0.16 0.01 0.14 -0.12 -0.03 0.01 -0.00 0.06 -0.02 25 1 0.16 -0.19 0.02 -0.09 -0.14 -0.05 -0.03 0.15 0.03 26 1 -0.08 -0.13 -0.01 -0.11 -0.05 0.08 0.18 -0.02 -0.26 27 1 -0.10 0.02 -0.00 -0.08 0.01 -0.07 0.13 -0.09 -0.05 28 1 0.02 -0.07 0.08 -0.10 -0.02 -0.02 0.12 -0.13 0.05 29 8 0.00 0.07 -0.02 0.16 -0.03 0.06 0.10 -0.05 0.09 30 1 -0.04 0.11 -0.12 0.05 0.03 -0.09 0.07 -0.03 0.08 31 6 0.04 0.10 0.09 0.04 0.05 0.04 0.00 0.01 -0.01 32 1 0.06 -0.05 0.25 -0.03 -0.07 0.10 -0.03 0.05 -0.07 33 1 0.05 0.29 0.21 0.05 0.18 0.12 -0.03 -0.05 -0.06 34 1 0.04 -0.02 0.02 0.04 0.05 0.04 0.02 0.11 0.01 35 16 -0.03 -0.02 -0.02 -0.00 -0.06 -0.07 -0.01 -0.04 -0.04 36 8 0.00 -0.07 0.07 -0.12 -0.00 0.09 -0.07 -0.00 0.01 37 8 -0.04 -0.00 -0.02 -0.03 0.11 -0.06 0.03 0.09 -0.07 38 6 0.04 0.03 0.00 0.04 -0.05 0.07 0.04 -0.03 0.04 39 1 0.08 0.10 0.04 0.11 -0.16 0.14 0.08 -0.06 0.09 40 1 0.13 -0.05 0.00 0.07 -0.10 0.18 0.07 -0.06 0.08 41 1 0.01 0.10 0.02 -0.04 0.16 0.11 -0.03 0.08 0.07 42 1 0.00 0.02 0.07 0.16 0.09 0.24 0.23 0.07 0.21 43 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 44 1 -0.02 0.02 -0.02 0.01 -0.02 0.02 -0.02 -0.06 -0.07 45 1 -0.04 0.07 -0.02 0.05 -0.09 0.05 0.07 -0.14 0.09 46 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 47 1 -0.01 0.07 -0.04 0.02 -0.06 0.04 -0.02 0.02 -0.01 48 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 1 0.01 -0.00 -0.02 -0.08 -0.00 -0.11 -0.07 -0.00 -0.02 37 38 39 A A A Frequencies -- 467.6876 486.6014 501.3734 Red. masses -- 2.6163 1.3646 3.6557 Frc consts -- 0.3372 0.1904 0.5414 IR Inten -- 45.4754 132.8283 18.1402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.00 -0.01 0.03 0.01 -0.05 0.03 2 6 -0.03 -0.02 0.00 0.05 0.01 0.01 0.07 0.02 0.05 3 6 -0.06 0.03 -0.00 0.08 -0.00 0.01 0.12 0.07 0.04 4 6 0.01 0.03 0.02 -0.00 -0.01 -0.01 0.07 0.04 0.07 5 6 0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.01 -0.13 -0.04 6 6 0.04 -0.01 -0.02 -0.04 0.01 -0.03 -0.05 -0.04 -0.07 7 6 0.02 -0.02 0.00 -0.01 0.00 -0.00 -0.06 0.02 -0.00 8 1 -0.05 -0.02 -0.00 0.08 0.01 0.02 0.12 0.03 0.08 9 1 -0.12 0.06 -0.02 0.13 -0.02 0.02 0.04 0.16 0.04 10 1 -0.01 0.04 -0.07 0.04 0.00 0.07 0.18 0.08 -0.05 11 1 0.03 0.05 0.04 -0.01 -0.02 -0.02 0.17 0.08 0.11 12 1 0.04 0.01 -0.02 -0.04 0.04 0.02 -0.02 0.17 -0.03 13 1 0.05 0.03 0.02 -0.02 -0.02 -0.00 0.05 -0.24 -0.10 14 1 -0.02 0.01 -0.00 -0.01 -0.03 -0.01 -0.03 -0.00 -0.17 15 1 0.03 0.01 -0.02 -0.13 0.06 -0.04 -0.25 0.06 -0.11 16 1 0.05 0.01 -0.01 0.03 0.04 -0.10 0.09 0.04 -0.24 17 6 0.02 0.04 0.01 -0.02 -0.01 0.03 -0.02 -0.00 0.06 18 6 -0.01 -0.05 -0.03 -0.01 0.02 0.00 -0.04 0.02 -0.06 19 1 0.05 -0.01 0.00 -0.03 -0.01 -0.01 -0.05 -0.04 -0.09 20 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.10 0.04 -0.03 21 6 0.02 -0.07 -0.01 -0.02 0.03 0.01 -0.07 0.02 -0.01 22 6 -0.08 0.01 0.06 0.00 0.00 -0.04 -0.06 0.06 -0.05 23 1 0.04 -0.06 -0.01 -0.05 0.02 -0.01 -0.10 0.02 -0.08 24 1 0.04 -0.06 0.03 -0.02 0.03 -0.01 -0.08 0.04 0.02 25 1 0.04 -0.11 -0.01 -0.02 0.05 0.01 -0.05 -0.02 -0.01 26 1 0.03 0.09 0.05 -0.04 -0.02 0.04 -0.07 -0.02 0.11 27 1 0.04 0.01 0.06 -0.02 -0.01 0.01 -0.06 0.05 0.06 28 1 -0.00 0.10 -0.06 -0.04 -0.01 0.02 0.00 0.05 0.01 29 8 -0.01 0.05 0.12 -0.02 -0.01 -0.05 -0.00 -0.03 0.09 30 1 -0.13 0.05 0.07 -0.00 -0.01 -0.05 -0.14 0.09 -0.06 31 6 0.01 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 32 1 0.17 0.06 0.02 -0.04 -0.03 0.01 0.06 -0.02 0.08 33 1 0.01 -0.12 -0.06 0.01 0.03 0.02 0.03 0.05 0.05 34 1 0.03 -0.16 -0.11 -0.02 -0.01 0.02 -0.02 -0.12 -0.03 35 16 -0.08 0.01 0.03 0.03 -0.00 -0.00 -0.00 -0.06 0.05 36 8 0.05 -0.08 -0.06 -0.01 0.03 0.01 -0.09 0.02 -0.15 37 8 0.13 -0.02 -0.10 -0.03 0.00 0.04 0.10 0.18 -0.03 38 6 -0.01 0.09 -0.04 0.01 -0.03 -0.00 0.08 -0.09 0.02 39 1 -0.01 0.33 -0.03 0.05 -0.05 0.04 0.03 -0.02 -0.03 40 1 0.11 0.02 -0.15 -0.03 0.00 -0.04 0.10 -0.12 0.03 41 1 0.00 0.03 -0.05 -0.04 -0.07 0.02 0.13 -0.08 -0.01 42 1 0.41 0.17 0.52 0.53 0.22 0.67 -0.30 -0.05 -0.21 43 17 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 44 1 -0.00 -0.04 -0.02 -0.02 0.02 -0.02 0.01 0.01 0.05 45 1 0.09 -0.18 0.11 0.11 -0.20 0.13 -0.06 0.12 -0.06 46 8 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 47 1 0.00 -0.03 0.02 0.01 -0.02 0.02 -0.01 0.06 -0.04 48 8 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 49 1 -0.04 0.01 0.01 0.04 -0.00 0.03 -0.07 -0.01 -0.16 40 41 42 A A A Frequencies -- 510.0165 519.3622 554.6157 Red. masses -- 4.1947 2.4890 2.8382 Frc consts -- 0.6429 0.3956 0.5144 IR Inten -- 42.4983 30.3499 28.8304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 -0.04 0.05 0.06 0.14 -0.00 0.01 2 6 0.02 0.06 -0.01 0.08 0.04 -0.07 0.04 -0.10 0.18 3 6 0.07 0.10 0.04 0.14 -0.04 -0.01 0.02 -0.04 -0.01 4 6 0.09 0.06 0.11 -0.04 -0.03 -0.07 -0.05 -0.04 -0.06 5 6 0.02 -0.14 -0.04 -0.03 0.07 0.02 -0.04 0.01 -0.02 6 6 -0.05 -0.05 -0.06 -0.06 0.09 0.07 0.06 -0.05 -0.04 7 6 -0.10 0.02 -0.03 0.02 -0.02 -0.01 -0.01 0.04 0.04 8 1 0.06 0.07 0.01 0.15 0.03 -0.05 0.01 -0.06 0.18 9 1 0.04 0.21 0.07 0.42 -0.17 0.08 -0.21 -0.05 -0.12 10 1 0.10 0.05 -0.06 -0.06 -0.08 0.27 0.19 0.12 -0.09 11 1 0.25 0.15 0.18 -0.19 -0.15 -0.15 -0.13 -0.09 -0.10 12 1 0.02 0.20 -0.08 -0.07 -0.05 0.17 -0.06 -0.05 0.06 13 1 0.09 -0.30 -0.12 -0.09 0.15 0.05 -0.07 0.11 0.04 14 1 -0.02 0.05 -0.23 0.08 -0.00 0.14 -0.07 -0.10 0.08 15 1 -0.21 0.02 -0.10 -0.05 0.12 0.09 0.11 -0.10 -0.04 16 1 0.09 0.07 -0.15 -0.06 0.07 0.05 -0.02 -0.15 -0.03 17 6 0.02 0.03 0.04 -0.03 -0.07 0.05 -0.02 0.01 -0.05 18 6 -0.05 -0.05 0.01 -0.02 0.01 -0.08 0.02 0.12 -0.03 19 1 -0.10 0.00 -0.04 -0.07 0.02 0.12 0.07 -0.09 -0.22 20 1 -0.13 -0.03 -0.06 0.07 -0.19 -0.00 -0.10 0.30 0.03 21 6 -0.10 -0.01 -0.02 0.01 -0.01 -0.00 -0.02 0.15 0.05 22 6 0.01 -0.03 -0.02 -0.05 0.01 -0.08 -0.04 -0.04 -0.03 23 1 -0.06 -0.03 0.01 -0.10 -0.02 -0.11 -0.00 0.19 -0.02 24 1 -0.09 -0.04 -0.08 0.01 0.03 0.09 -0.07 0.16 0.03 25 1 -0.10 0.07 -0.03 0.02 -0.13 0.01 -0.00 0.14 0.05 26 1 0.07 0.07 0.01 0.01 -0.10 -0.05 -0.20 -0.09 0.16 27 1 0.03 0.00 0.15 0.01 -0.12 -0.01 -0.10 0.13 -0.25 28 1 0.08 0.08 -0.00 -0.05 -0.19 0.18 -0.12 0.05 -0.12 29 8 0.15 0.08 0.03 0.08 0.04 0.08 0.07 -0.01 0.07 30 1 0.05 -0.06 -0.01 -0.14 0.02 -0.11 -0.13 -0.06 -0.07 31 6 0.03 -0.06 -0.02 -0.02 -0.06 -0.02 -0.06 -0.09 -0.05 32 1 0.08 -0.01 -0.03 0.04 -0.05 0.03 -0.05 -0.06 -0.07 33 1 0.06 -0.08 -0.03 0.02 -0.03 0.01 -0.10 -0.12 -0.08 34 1 0.02 -0.12 -0.04 -0.04 -0.18 -0.06 -0.04 -0.06 -0.07 35 16 -0.01 0.04 -0.08 -0.03 0.00 -0.00 -0.01 0.01 -0.02 36 8 0.04 -0.04 0.20 0.00 -0.03 0.02 0.01 -0.01 0.04 37 8 -0.07 -0.15 -0.04 0.03 -0.02 -0.05 0.00 -0.03 -0.03 38 6 -0.07 0.09 0.01 -0.02 0.04 -0.00 -0.02 0.04 0.00 39 1 -0.03 -0.02 0.04 -0.02 0.08 -0.01 -0.01 0.01 0.01 40 1 -0.06 0.07 0.06 0.02 0.01 0.01 -0.02 0.03 0.02 41 1 -0.11 0.19 0.02 -0.00 0.07 -0.01 -0.03 0.07 0.01 42 1 0.01 -0.07 -0.14 -0.10 -0.05 -0.15 -0.02 -0.01 -0.03 43 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.01 0.03 0.02 0.00 -0.02 -0.02 0.01 0.00 0.03 45 1 -0.01 0.02 0.00 -0.02 0.04 -0.02 -0.01 0.01 -0.01 46 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 1 -0.02 0.05 -0.04 0.01 -0.01 0.01 0.01 -0.01 0.01 48 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 49 1 -0.03 0.01 -0.09 -0.06 0.00 -0.08 -0.06 0.01 -0.12 43 44 45 A A A Frequencies -- 575.3827 601.1844 625.8929 Red. masses -- 1.0747 2.8920 2.4916 Frc consts -- 0.2096 0.6158 0.5751 IR Inten -- 249.6451 27.2057 7.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 -0.09 -0.04 0.01 0.06 0.02 2 6 0.00 -0.00 0.01 -0.01 0.03 -0.02 0.02 -0.09 -0.06 3 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.09 -0.02 0.01 4 6 0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.01 -0.01 0.02 5 6 -0.00 0.00 -0.00 0.02 0.04 -0.01 -0.02 -0.04 0.01 6 6 0.00 0.00 -0.02 0.11 -0.07 -0.08 -0.07 0.05 0.05 7 6 -0.01 0.01 0.00 0.04 0.05 0.04 0.14 -0.11 -0.05 8 1 0.01 0.00 0.01 -0.00 0.05 -0.01 -0.01 -0.19 -0.11 9 1 0.01 -0.00 -0.00 0.13 -0.08 0.02 -0.21 0.09 -0.00 10 1 0.01 0.01 0.00 -0.10 -0.04 0.10 0.03 0.02 -0.12 11 1 -0.01 -0.01 -0.01 -0.16 -0.08 -0.10 0.23 0.16 0.15 12 1 -0.00 0.00 0.02 0.01 -0.06 0.16 0.02 0.03 -0.31 13 1 0.00 0.02 0.01 -0.01 0.27 0.14 0.03 -0.26 -0.12 14 1 -0.01 -0.02 0.01 -0.13 -0.19 0.15 0.09 0.18 -0.15 15 1 0.01 -0.01 -0.02 0.22 -0.08 -0.03 -0.21 0.09 0.00 16 1 -0.01 -0.01 -0.00 0.02 -0.11 0.03 0.03 0.10 -0.08 17 6 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 18 6 -0.01 -0.00 -0.00 -0.11 -0.06 0.06 0.01 0.09 0.02 19 1 0.00 -0.00 -0.01 0.09 0.08 0.04 -0.01 -0.10 0.08 20 1 -0.01 0.02 -0.00 0.02 0.08 0.02 0.20 -0.27 -0.03 21 6 -0.01 0.00 0.00 0.03 0.01 0.03 0.07 0.07 0.05 22 6 -0.01 -0.00 -0.00 -0.12 0.05 0.02 -0.08 0.01 0.03 23 1 -0.01 0.00 -0.00 -0.11 -0.05 0.07 0.04 0.13 0.04 24 1 -0.00 -0.00 -0.01 0.11 -0.09 -0.13 0.03 0.11 0.10 25 1 -0.00 0.01 -0.00 0.07 0.17 0.02 -0.01 0.02 0.06 26 1 -0.01 0.00 0.02 0.05 0.10 0.06 0.01 -0.02 -0.06 27 1 -0.00 0.00 0.01 0.00 -0.01 0.23 0.03 -0.01 -0.11 28 1 -0.00 0.01 -0.01 0.08 0.13 -0.10 -0.03 -0.07 0.07 29 8 0.03 0.01 0.00 0.03 0.18 -0.04 0.02 0.11 -0.01 30 1 0.00 -0.02 -0.01 -0.03 -0.01 0.02 -0.10 -0.05 -0.00 31 6 -0.00 -0.01 -0.01 -0.00 -0.05 -0.02 -0.04 -0.07 -0.03 32 1 0.01 -0.00 -0.01 0.21 0.12 -0.00 0.08 0.06 -0.06 33 1 0.00 -0.01 -0.01 0.11 -0.15 -0.05 -0.04 -0.19 -0.10 34 1 -0.01 -0.02 -0.01 -0.05 -0.29 -0.07 -0.03 -0.13 -0.08 35 16 -0.01 0.00 -0.00 0.02 -0.03 -0.02 0.00 -0.01 -0.01 36 8 -0.01 -0.01 0.01 -0.06 0.03 0.05 -0.03 0.01 0.03 37 8 0.00 0.02 -0.02 -0.04 0.03 0.01 -0.02 0.02 -0.01 38 6 -0.01 -0.02 -0.01 0.08 -0.12 0.01 0.04 -0.07 0.01 39 1 0.03 0.01 0.03 0.08 -0.12 0.00 0.04 -0.06 0.00 40 1 0.05 -0.06 -0.01 0.08 -0.12 0.03 0.05 -0.08 0.02 41 1 -0.05 -0.02 0.01 0.09 -0.07 0.01 0.05 -0.04 0.00 42 1 -0.07 0.00 -0.01 -0.04 -0.00 -0.02 0.08 -0.04 -0.06 43 17 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 44 1 -0.02 0.04 -0.02 0.01 -0.01 0.02 -0.00 0.01 -0.01 45 1 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 46 8 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 0.01 -0.03 0.02 -0.01 0.03 -0.02 48 8 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 0.50 -0.01 0.85 -0.09 0.00 -0.14 0.02 -0.00 0.02 46 47 48 A A A Frequencies -- 631.8869 655.3022 685.9189 Red. masses -- 1.0661 3.1389 4.7889 Frc consts -- 0.2508 0.7942 1.3275 IR Inten -- 24.3010 10.9982 171.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.05 -0.07 -0.01 -0.02 -0.03 -0.00 2 6 0.00 0.00 0.01 -0.01 -0.00 -0.12 -0.00 0.01 -0.03 3 6 0.01 0.00 0.00 -0.10 0.01 0.00 -0.02 0.01 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 5 6 -0.00 0.00 -0.00 0.02 -0.02 -0.01 0.01 -0.01 -0.01 6 6 0.00 -0.00 -0.00 0.08 -0.06 -0.08 0.04 -0.03 -0.04 7 6 -0.01 0.00 0.00 0.11 -0.01 -0.02 0.05 0.00 0.00 8 1 0.00 0.01 0.01 -0.02 -0.10 -0.15 0.00 -0.02 -0.04 9 1 0.00 -0.00 -0.00 0.01 0.02 0.05 0.04 -0.00 0.02 10 1 0.01 0.01 0.00 -0.17 -0.07 0.02 -0.06 -0.02 0.02 11 1 -0.01 -0.01 -0.01 0.05 0.07 0.04 -0.02 0.00 -0.01 12 1 -0.00 0.00 0.02 0.04 -0.03 -0.10 0.01 -0.01 0.01 13 1 0.00 0.01 0.01 0.04 0.08 0.06 0.01 0.06 0.04 14 1 -0.00 -0.01 0.01 -0.12 -0.12 0.03 -0.06 -0.08 0.03 15 1 0.00 -0.00 -0.00 0.07 -0.02 -0.07 0.02 -0.01 -0.03 16 1 -0.01 -0.00 0.01 0.07 -0.07 -0.09 0.04 -0.02 -0.04 17 6 -0.01 0.00 -0.00 -0.03 -0.04 0.09 -0.02 -0.03 0.07 18 6 0.00 -0.00 -0.01 -0.09 0.05 0.06 -0.03 0.05 -0.06 19 1 0.00 -0.00 -0.01 -0.04 0.03 0.15 -0.04 0.02 0.09 20 1 -0.02 0.02 0.00 0.14 -0.23 -0.03 0.11 -0.08 0.04 21 6 -0.00 -0.00 -0.01 0.03 0.17 0.12 0.03 0.02 -0.00 22 6 0.00 0.01 -0.00 0.06 -0.00 -0.15 -0.15 0.10 0.09 23 1 0.00 -0.00 -0.01 -0.28 0.16 0.01 0.00 0.01 -0.06 24 1 -0.01 -0.00 -0.00 0.05 0.09 -0.05 0.04 0.08 0.16 25 1 0.00 -0.01 -0.01 -0.02 0.34 0.11 0.02 -0.17 0.01 26 1 -0.01 -0.00 0.00 0.04 0.04 0.08 -0.02 -0.01 0.08 27 1 -0.01 0.01 -0.01 -0.02 -0.07 0.27 -0.03 -0.03 0.11 28 1 -0.01 0.01 -0.01 0.05 0.04 0.03 -0.02 -0.01 0.05 29 8 0.01 0.01 -0.02 0.05 -0.10 0.03 -0.15 -0.20 0.22 30 1 0.01 -0.02 -0.01 0.08 0.05 -0.13 -0.32 0.27 0.12 31 6 0.01 0.01 0.00 -0.00 0.02 -0.00 0.01 0.08 0.03 32 1 -0.00 0.00 0.00 -0.16 -0.18 0.06 0.21 0.23 0.06 33 1 0.01 0.01 0.00 0.07 0.23 0.14 0.05 0.01 -0.01 34 1 0.01 0.02 0.01 -0.05 0.03 0.10 0.02 -0.06 -0.05 35 16 -0.02 0.00 0.02 -0.02 -0.00 0.03 0.08 0.06 -0.14 36 8 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.08 0.06 0.04 37 8 0.01 0.01 0.00 0.04 -0.01 0.00 -0.07 -0.05 -0.06 38 6 -0.01 -0.01 0.02 -0.07 0.09 -0.00 0.05 -0.07 -0.01 39 1 -0.05 -0.01 -0.02 -0.08 0.11 -0.01 0.14 -0.36 0.07 40 1 0.02 -0.03 0.03 -0.04 0.08 -0.02 -0.08 0.02 0.09 41 1 0.06 0.00 -0.01 -0.05 0.06 -0.01 -0.09 0.06 0.05 42 1 0.76 -0.34 -0.53 0.03 -0.03 -0.04 0.24 -0.09 -0.21 43 17 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 -0.00 0.01 0.01 0.00 0.02 -0.00 0.03 0.01 45 1 0.04 -0.07 0.05 0.00 -0.00 -0.00 0.01 -0.01 0.01 46 8 -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 -0.01 0.00 0.00 -0.01 0.00 48 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 49 1 0.01 -0.00 0.03 0.01 0.00 0.02 0.08 0.00 0.12 49 50 51 A A A Frequencies -- 732.1860 796.1363 818.8038 Red. masses -- 2.3437 4.9865 1.7264 Frc consts -- 0.7403 1.8622 0.6820 IR Inten -- 14.9347 60.6189 19.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 -0.03 0.00 -0.01 0.13 -0.01 0.03 2 6 -0.04 0.08 -0.06 0.00 -0.02 0.02 0.00 0.05 -0.06 3 6 -0.06 0.01 -0.01 0.02 -0.00 0.01 -0.07 0.02 -0.05 4 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.06 -0.00 -0.03 5 6 0.01 -0.04 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.07 6 6 0.07 -0.06 -0.06 -0.01 0.01 -0.02 0.05 -0.02 0.05 7 6 -0.06 0.06 -0.01 0.02 -0.01 -0.00 -0.03 0.03 0.04 8 1 -0.04 0.07 -0.06 0.00 -0.03 0.02 0.04 0.10 -0.03 9 1 0.05 -0.01 0.03 -0.04 0.02 -0.01 0.19 -0.09 0.03 10 1 -0.17 -0.08 0.04 0.07 0.02 -0.04 -0.27 -0.03 0.19 11 1 -0.00 0.01 0.00 -0.01 0.01 0.00 0.07 -0.04 -0.01 12 1 0.01 -0.01 -0.03 -0.00 0.01 0.02 -0.03 -0.03 -0.13 13 1 0.01 0.04 0.03 -0.00 0.06 0.02 0.03 -0.27 -0.10 14 1 -0.10 -0.11 0.01 -0.02 -0.06 0.03 0.09 0.22 -0.13 15 1 0.03 -0.04 -0.07 0.06 -0.01 0.01 -0.22 0.04 -0.04 16 1 0.09 -0.08 -0.12 -0.05 0.01 0.05 0.21 0.02 -0.20 17 6 -0.03 -0.07 0.16 -0.01 0.00 -0.00 0.03 -0.01 0.02 18 6 0.12 0.08 -0.07 -0.03 0.02 -0.01 0.02 -0.02 0.01 19 1 -0.25 0.11 0.19 -0.05 -0.03 0.02 0.21 0.12 0.00 20 1 0.11 -0.14 0.08 0.09 -0.03 0.04 -0.18 0.12 -0.06 21 6 -0.00 0.03 -0.06 0.01 0.00 -0.03 -0.02 -0.07 0.03 22 6 0.03 -0.04 0.08 -0.11 0.06 0.10 -0.02 0.03 -0.03 23 1 0.24 0.01 -0.04 0.08 -0.05 0.01 -0.01 0.05 0.02 24 1 -0.02 0.19 0.33 0.04 0.06 0.14 -0.06 -0.18 -0.29 25 1 -0.09 -0.36 -0.04 -0.02 -0.17 -0.02 0.13 0.25 0.01 26 1 -0.12 -0.12 0.25 0.02 0.03 -0.03 -0.12 -0.11 0.17 27 1 -0.06 -0.03 0.04 0.01 -0.02 0.04 -0.03 0.09 -0.20 28 1 -0.11 -0.10 0.18 0.01 0.00 0.01 -0.07 -0.00 -0.02 29 8 0.01 0.05 -0.05 0.02 0.00 -0.05 -0.02 0.00 0.02 30 1 -0.03 -0.13 0.02 -0.09 -0.04 0.05 -0.05 0.06 -0.02 31 6 -0.01 -0.04 -0.00 -0.01 0.04 0.03 -0.02 -0.01 -0.01 32 1 -0.04 0.03 -0.09 0.24 0.27 0.01 0.02 -0.01 0.03 33 1 -0.15 -0.17 -0.12 0.01 -0.17 -0.09 0.04 0.02 0.02 34 1 0.07 0.14 -0.04 0.01 -0.11 -0.10 -0.05 -0.10 -0.01 35 16 -0.01 -0.00 0.01 0.16 -0.18 -0.03 0.02 -0.02 -0.01 36 8 -0.01 -0.00 0.00 -0.11 -0.04 -0.01 -0.01 -0.00 -0.00 37 8 0.00 0.00 0.01 0.02 0.06 0.10 0.00 0.01 0.01 38 6 0.01 -0.01 0.00 -0.18 0.30 -0.05 -0.02 0.03 -0.01 39 1 -0.01 0.03 -0.01 -0.13 0.20 0.00 -0.02 0.02 -0.00 40 1 0.03 -0.03 -0.01 -0.20 0.31 -0.02 -0.01 0.02 0.00 41 1 0.03 -0.02 -0.00 -0.26 0.40 -0.02 -0.02 0.05 -0.00 42 1 -0.03 0.01 0.04 0.07 -0.02 -0.06 0.03 -0.02 -0.04 43 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 0.01 0.00 0.02 -0.01 0.01 -0.00 0.00 0.01 0.02 45 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 46 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 48 8 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 49 1 -0.00 0.00 -0.01 0.06 -0.00 0.10 0.03 0.00 0.03 52 53 54 A A A Frequencies -- 854.5548 861.9329 869.9449 Red. masses -- 1.6696 1.6729 2.2220 Frc consts -- 0.7184 0.7323 0.9908 IR Inten -- 20.1002 0.4894 1.5982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.01 -0.05 0.03 -0.05 0.05 -0.07 -0.01 2 6 -0.04 -0.04 0.04 -0.03 -0.00 -0.03 -0.02 -0.01 -0.02 3 6 -0.03 0.08 -0.03 0.01 0.00 -0.02 0.03 -0.10 -0.07 4 6 0.03 0.09 -0.05 0.06 0.03 0.05 0.12 0.03 0.11 5 6 0.05 -0.05 0.04 -0.00 0.02 -0.02 -0.06 0.19 0.04 6 6 0.02 -0.05 0.06 -0.05 -0.01 -0.03 -0.10 -0.06 -0.01 7 6 0.04 -0.05 -0.01 0.03 -0.10 0.04 -0.01 0.04 -0.01 8 1 -0.01 -0.02 0.06 -0.06 0.08 -0.01 -0.01 -0.02 -0.02 9 1 0.19 -0.24 -0.05 0.07 -0.03 -0.01 0.01 -0.18 -0.11 10 1 -0.21 0.10 0.27 -0.05 -0.09 -0.04 -0.05 -0.28 -0.17 11 1 -0.22 -0.21 -0.23 -0.03 -0.05 -0.01 0.03 -0.11 0.03 12 1 0.02 0.01 0.37 0.06 0.01 0.17 0.21 -0.10 0.28 13 1 -0.10 -0.15 -0.07 -0.01 0.06 0.00 -0.04 -0.11 -0.15 14 1 0.06 0.04 -0.04 -0.07 -0.00 -0.02 -0.07 0.46 -0.22 15 1 -0.32 0.06 -0.04 0.05 -0.07 -0.02 -0.18 -0.10 -0.07 16 1 0.28 0.16 -0.14 -0.11 -0.02 0.07 -0.15 -0.23 -0.15 17 6 -0.00 0.02 -0.05 -0.04 -0.03 0.08 0.02 -0.02 -0.01 18 6 -0.02 0.02 -0.02 0.06 0.08 -0.06 -0.01 -0.02 0.01 19 1 -0.03 -0.14 -0.10 0.44 -0.08 -0.23 -0.14 0.05 0.09 20 1 0.06 0.03 0.03 -0.29 0.22 -0.14 0.09 -0.05 0.05 21 6 0.01 0.06 -0.01 0.00 -0.02 0.05 0.01 0.05 0.01 22 6 -0.00 -0.01 0.03 0.00 -0.01 0.03 -0.01 0.00 -0.00 23 1 0.00 -0.03 -0.03 0.10 0.17 -0.03 -0.01 -0.02 0.01 24 1 -0.01 0.13 0.16 -0.27 -0.04 -0.27 0.10 0.05 0.11 25 1 -0.06 -0.12 0.00 0.21 0.25 0.02 -0.06 -0.04 0.02 26 1 0.04 0.05 -0.09 0.03 -0.01 -0.03 -0.06 -0.01 0.16 27 1 0.01 -0.01 0.04 -0.00 -0.10 0.15 -0.04 0.06 0.01 28 1 0.05 0.05 -0.08 -0.01 -0.08 0.14 0.01 0.11 -0.16 29 8 0.03 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 1 0.01 -0.07 0.01 -0.10 -0.07 -0.03 0.01 0.00 0.00 31 6 0.02 0.01 0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 32 1 0.02 0.06 -0.02 0.02 0.08 -0.05 0.01 0.00 0.01 33 1 -0.04 -0.05 -0.04 -0.10 -0.11 -0.08 0.01 0.01 0.00 34 1 0.05 0.08 -0.01 0.07 0.13 -0.03 -0.01 -0.02 -0.00 35 16 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 37 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 38 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 40 1 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 41 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.03 0.00 0.01 -0.00 0.01 0.01 0.02 0.00 0.01 43 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 49 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 888.1787 910.8889 951.5635 Red. masses -- 3.6708 1.6508 1.9817 Frc consts -- 1.7061 0.8070 1.0572 IR Inten -- 458.9115 90.4942 18.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.05 -0.06 -0.04 -0.02 0.09 0.00 2 6 0.05 -0.01 -0.02 0.04 -0.03 0.01 -0.05 -0.02 0.04 3 6 0.01 -0.02 -0.01 0.01 0.02 -0.05 0.06 -0.04 -0.09 4 6 -0.08 -0.06 -0.00 -0.08 -0.05 0.01 -0.03 0.05 0.06 5 6 -0.01 0.03 0.04 -0.00 0.03 0.07 -0.08 -0.03 0.03 6 6 0.02 0.03 0.00 0.02 0.04 -0.01 0.12 0.02 -0.05 7 6 -0.00 0.03 0.04 -0.02 -0.01 0.04 0.02 -0.05 -0.00 8 1 0.09 0.03 0.00 0.13 0.10 0.08 -0.06 0.10 0.07 9 1 0.06 0.08 0.05 0.22 -0.02 0.04 0.12 -0.24 -0.14 10 1 0.03 0.03 0.03 -0.09 0.07 0.17 -0.04 -0.09 0.01 11 1 0.20 0.08 0.12 0.27 -0.01 0.11 0.14 -0.09 0.05 12 1 -0.06 -0.01 -0.33 -0.08 0.01 -0.31 -0.18 0.25 0.05 13 1 0.13 -0.09 -0.00 0.24 -0.18 0.00 0.11 -0.19 -0.02 14 1 0.06 0.15 -0.05 0.07 0.24 -0.10 -0.29 0.12 -0.20 15 1 0.10 0.01 0.02 0.15 -0.04 0.01 0.19 -0.04 -0.05 16 1 -0.04 -0.03 0.03 -0.09 -0.00 0.12 0.06 0.02 0.05 17 6 0.01 -0.01 0.01 -0.03 -0.04 -0.02 -0.03 0.04 0.04 18 6 -0.07 -0.02 -0.08 0.01 0.00 -0.03 -0.02 0.03 0.08 19 1 0.05 0.03 0.00 0.00 -0.12 -0.14 0.04 -0.10 -0.09 20 1 -0.05 0.05 0.01 -0.08 0.15 0.03 0.09 0.13 0.09 21 6 -0.01 0.03 0.02 0.02 0.07 -0.01 0.03 -0.04 -0.06 22 6 -0.15 0.06 0.09 0.05 -0.04 0.00 -0.02 0.05 -0.00 23 1 -0.03 -0.03 -0.06 0.03 -0.10 -0.05 0.05 0.01 0.10 24 1 0.01 0.02 0.01 -0.03 0.16 0.15 0.08 0.00 0.08 25 1 0.09 -0.02 0.01 0.03 -0.13 0.00 -0.08 -0.15 -0.05 26 1 -0.03 -0.01 0.08 0.07 0.12 0.01 0.06 0.01 -0.18 27 1 -0.01 0.01 0.02 -0.05 -0.06 0.34 0.05 -0.06 -0.03 28 1 -0.00 0.05 -0.06 0.14 0.17 -0.19 -0.02 -0.15 0.25 29 8 0.19 -0.17 -0.17 -0.05 0.05 0.04 0.03 -0.03 -0.01 30 1 -0.08 -0.26 -0.05 0.00 0.01 0.01 0.15 0.09 0.07 31 6 0.02 0.11 0.06 0.02 -0.02 0.01 -0.03 -0.01 -0.05 32 1 0.32 0.43 0.01 -0.08 -0.06 -0.04 -0.03 -0.13 0.07 33 1 0.03 -0.17 -0.11 -0.07 -0.02 -0.02 0.13 0.14 0.09 34 1 0.07 -0.01 -0.10 0.06 0.14 0.02 -0.14 -0.23 0.03 35 16 -0.07 0.04 0.06 0.01 -0.01 -0.01 -0.01 0.00 0.01 36 8 0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 37 8 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 39 1 0.07 -0.19 0.05 -0.02 0.06 -0.01 0.03 -0.06 0.02 40 1 -0.05 0.04 0.06 0.02 -0.01 -0.02 -0.02 0.01 0.02 41 1 -0.06 -0.04 0.04 0.03 -0.00 -0.01 -0.03 0.02 0.01 42 1 -0.11 0.05 0.10 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 43 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 45 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 48 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 49 1 -0.05 0.00 -0.07 0.00 -0.00 0.01 -0.01 0.00 -0.01 58 59 60 A A A Frequencies -- 961.6961 980.0631 994.4887 Red. masses -- 1.8862 1.6344 1.8920 Frc consts -- 1.0278 0.9249 1.1025 IR Inten -- 39.5667 23.0691 16.3772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.01 -0.08 2 6 0.01 -0.04 -0.06 0.04 0.00 -0.04 -0.01 0.01 -0.00 3 6 0.07 -0.10 -0.01 -0.02 -0.02 0.04 0.05 -0.04 0.06 4 6 -0.05 0.04 0.02 -0.01 -0.01 -0.02 -0.03 -0.00 -0.06 5 6 -0.05 0.02 0.00 0.02 0.04 -0.01 -0.01 0.02 0.05 6 6 0.13 -0.04 0.05 0.00 -0.05 0.04 0.03 -0.00 0.04 7 6 -0.06 0.05 0.02 -0.08 -0.01 0.03 0.10 0.05 0.02 8 1 -0.04 -0.05 -0.08 -0.01 0.10 -0.03 -0.19 0.02 -0.07 9 1 -0.14 0.04 -0.05 -0.09 0.16 0.07 -0.21 0.04 -0.04 10 1 0.22 -0.07 -0.21 0.08 0.02 -0.07 0.27 0.10 -0.11 11 1 -0.09 0.16 0.06 -0.11 0.13 0.01 -0.10 0.03 -0.06 12 1 -0.09 0.09 -0.01 0.11 -0.15 -0.06 -0.05 0.01 0.00 13 1 -0.15 -0.03 -0.06 -0.13 0.07 -0.04 -0.11 -0.13 -0.08 14 1 -0.17 0.04 -0.07 0.07 -0.00 0.05 0.19 0.17 -0.02 15 1 -0.19 0.15 0.00 -0.22 0.04 -0.02 -0.15 -0.10 -0.09 16 1 0.35 0.07 -0.21 0.14 -0.00 -0.15 0.12 0.08 -0.02 17 6 -0.03 0.04 -0.01 -0.06 -0.00 -0.01 -0.05 -0.07 0.02 18 6 -0.05 -0.02 -0.05 0.11 -0.03 0.01 -0.02 0.09 0.02 19 1 -0.01 0.08 0.04 0.02 -0.07 -0.13 0.15 0.18 0.20 20 1 -0.10 0.02 -0.01 -0.21 0.09 -0.04 0.22 0.05 0.10 21 6 0.04 0.02 0.03 0.04 0.06 0.02 -0.10 -0.09 -0.07 22 6 0.02 -0.07 -0.00 -0.01 0.07 0.02 0.01 0.04 0.02 23 1 -0.14 -0.07 -0.10 0.27 -0.14 0.04 -0.00 0.20 0.06 24 1 0.06 -0.02 -0.03 -0.04 0.13 0.10 -0.14 -0.08 -0.07 25 1 0.17 0.03 0.03 0.10 -0.05 0.03 -0.16 -0.03 -0.08 26 1 0.11 0.05 -0.26 0.13 0.10 -0.22 0.05 0.10 0.07 27 1 0.08 -0.10 0.01 0.02 -0.13 0.21 -0.07 -0.08 0.38 28 1 0.03 -0.10 0.16 0.10 -0.03 0.07 0.13 0.13 -0.14 29 8 -0.03 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.00 30 1 -0.12 -0.10 -0.06 0.15 0.15 0.11 0.03 0.03 0.02 31 6 0.05 0.02 0.05 -0.06 -0.01 -0.06 0.01 -0.04 -0.01 32 1 0.02 0.13 -0.08 0.01 -0.13 0.11 -0.12 -0.13 -0.03 33 1 -0.12 -0.12 -0.08 0.17 0.13 0.10 -0.07 0.01 0.00 34 1 0.16 0.27 -0.02 -0.21 -0.35 0.02 0.01 0.06 0.03 35 16 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 36 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 38 6 -0.02 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.03 39 1 -0.05 0.13 -0.02 0.05 -0.09 0.03 0.06 -0.09 0.04 40 1 0.07 -0.08 -0.03 -0.01 -0.00 0.05 -0.00 -0.02 0.05 41 1 0.06 -0.00 -0.02 -0.07 0.07 0.01 -0.08 0.10 0.01 42 1 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 43 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 44 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 45 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 46 8 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 -0.01 0.00 -0.00 0.00 -0.00 48 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 49 1 0.02 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 1001.9064 1008.9259 1014.7211 Red. masses -- 1.8263 1.4292 1.6059 Frc consts -- 1.0801 0.8572 0.9742 IR Inten -- 1.8583 19.9299 10.9731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 -0.01 -0.03 0.04 0.00 0.05 -0.05 2 6 -0.05 -0.02 -0.01 -0.01 0.00 -0.02 0.01 -0.03 0.04 3 6 0.05 -0.03 -0.00 -0.00 -0.01 -0.03 -0.00 0.04 0.04 4 6 -0.02 0.08 -0.00 0.00 0.01 0.04 0.00 -0.01 -0.05 5 6 -0.01 -0.07 0.02 -0.01 -0.02 -0.04 0.03 0.03 0.07 6 6 0.01 0.09 0.03 0.01 0.02 0.03 -0.02 -0.04 -0.07 7 6 -0.10 0.00 -0.06 0.00 -0.01 0.01 -0.06 0.03 -0.05 8 1 -0.14 -0.10 -0.07 0.09 -0.01 0.02 -0.11 -0.07 -0.03 9 1 -0.10 -0.11 -0.10 0.07 0.02 0.01 -0.07 -0.09 -0.04 10 1 0.11 -0.01 -0.08 -0.09 -0.15 -0.06 0.12 0.30 0.17 11 1 -0.11 0.01 -0.05 -0.00 0.06 0.06 0.06 -0.16 -0.10 12 1 -0.20 0.28 0.17 -0.04 0.08 0.01 0.06 -0.11 0.00 13 1 -0.03 -0.09 0.00 -0.03 0.09 0.03 0.12 -0.15 -0.02 14 1 0.05 -0.03 -0.00 -0.10 -0.12 0.02 0.13 0.19 -0.05 15 1 0.09 -0.03 0.01 0.04 0.14 0.10 0.01 -0.23 -0.15 16 1 0.02 0.24 0.23 0.02 0.03 0.01 -0.09 -0.09 0.01 17 6 0.02 -0.09 0.01 0.03 -0.00 -0.04 -0.04 0.03 0.06 18 6 0.07 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.03 -0.01 19 1 -0.20 0.01 0.01 0.06 0.01 0.01 -0.22 -0.03 -0.01 20 1 -0.09 -0.15 -0.08 -0.03 0.02 -0.01 0.01 -0.12 -0.02 21 6 0.09 0.01 0.08 0.00 0.01 -0.00 0.05 -0.01 0.05 22 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.02 23 1 0.10 0.09 0.02 -0.04 -0.06 -0.04 -0.04 0.10 0.01 24 1 0.16 -0.06 -0.05 -0.04 0.03 0.01 0.20 -0.13 -0.08 25 1 0.12 0.15 0.07 0.03 -0.02 -0.00 0.04 0.12 0.04 26 1 -0.09 -0.01 0.35 -0.03 -0.01 0.07 0.05 -0.01 -0.16 27 1 -0.12 0.07 0.18 -0.02 0.06 -0.06 0.06 -0.09 -0.02 28 1 0.04 0.21 -0.31 -0.00 0.07 -0.13 -0.04 -0.17 0.27 29 8 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.01 30 1 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.05 -0.04 -0.04 31 6 -0.03 0.02 -0.01 0.01 -0.03 0.00 0.01 0.02 0.02 32 1 0.09 0.07 0.04 -0.09 -0.08 -0.04 0.04 0.07 -0.01 33 1 0.07 -0.00 0.01 -0.09 -0.02 -0.02 -0.00 -0.03 -0.02 34 1 -0.06 -0.13 -0.03 0.04 0.11 0.03 0.04 0.05 -0.02 35 16 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 0.01 36 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 37 8 -0.00 0.00 -0.00 0.04 -0.01 0.03 0.02 -0.01 0.02 38 6 0.00 0.00 0.00 0.01 -0.02 -0.13 -0.00 -0.02 -0.07 39 1 -0.00 -0.01 -0.01 0.31 -0.36 0.18 0.16 -0.16 0.10 40 1 -0.02 0.02 -0.01 0.02 -0.11 0.25 0.04 -0.09 0.14 41 1 0.01 -0.03 0.00 -0.37 0.52 0.04 -0.19 0.30 0.02 42 1 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 43 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.01 -0.00 -0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 46 8 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 -0.01 0.01 -0.00 48 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 49 1 -0.01 -0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.03 64 65 66 A A A Frequencies -- 1031.1994 1053.9131 1058.1033 Red. masses -- 1.3479 1.8935 2.2559 Frc consts -- 0.8445 1.2391 1.4881 IR Inten -- 11.0904 15.6415 11.2962 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.04 0.08 0.01 0.01 0.00 2 6 -0.01 0.01 0.00 0.05 -0.04 0.06 -0.03 0.01 -0.02 3 6 0.00 0.00 0.00 -0.04 0.01 -0.04 0.02 0.04 0.01 4 6 0.00 -0.01 0.00 0.01 0.00 0.04 0.01 -0.05 -0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.02 -0.03 6 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.02 7 6 0.02 -0.01 0.00 -0.04 0.09 -0.04 -0.12 -0.06 -0.02 8 1 -0.02 0.04 0.01 0.23 -0.25 0.06 0.00 0.19 0.05 9 1 -0.00 0.02 0.01 0.06 -0.17 -0.06 0.14 0.27 0.16 10 1 -0.01 -0.02 -0.02 -0.12 0.03 0.11 -0.02 -0.01 0.01 11 1 -0.00 0.01 0.00 0.12 -0.10 0.02 -0.03 0.10 0.04 12 1 -0.00 0.00 -0.00 0.04 -0.03 -0.01 0.10 -0.14 -0.08 13 1 -0.01 0.01 -0.00 0.12 0.05 0.05 -0.13 0.08 -0.04 14 1 0.02 -0.00 0.01 -0.21 -0.06 -0.05 0.07 -0.03 0.05 15 1 0.02 -0.03 -0.00 0.08 0.16 0.12 -0.12 -0.03 -0.03 16 1 -0.01 0.02 0.03 -0.02 -0.04 -0.03 0.01 -0.08 -0.10 17 6 0.01 -0.01 0.01 -0.06 0.01 -0.08 0.01 -0.02 -0.01 18 6 0.00 -0.01 0.00 0.10 0.08 -0.01 -0.09 0.15 0.10 19 1 0.03 -0.03 -0.02 -0.14 0.21 0.21 -0.12 -0.19 -0.20 20 1 0.01 0.02 0.01 0.07 -0.20 -0.02 -0.05 0.16 0.08 21 6 -0.02 0.01 -0.01 -0.00 -0.09 0.03 0.17 -0.08 -0.05 22 6 -0.01 -0.02 -0.00 0.01 0.08 0.00 -0.02 0.05 -0.01 23 1 0.04 -0.01 0.02 0.03 0.16 -0.01 -0.19 0.25 0.09 24 1 -0.04 0.04 0.03 -0.01 -0.17 -0.17 0.43 -0.16 0.01 25 1 -0.05 -0.02 -0.01 0.06 0.16 0.01 0.14 -0.14 -0.05 26 1 -0.03 -0.02 0.07 0.16 0.17 -0.28 -0.03 -0.00 0.10 27 1 -0.02 0.02 -0.01 0.03 -0.13 0.24 -0.04 0.03 0.06 28 1 -0.02 0.01 -0.02 0.15 0.06 -0.06 0.02 0.08 -0.11 29 8 0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.03 -0.03 -0.00 30 1 0.03 -0.00 0.02 -0.13 0.04 -0.07 -0.05 -0.01 -0.05 31 6 -0.01 0.03 -0.01 -0.03 -0.04 0.01 0.02 -0.04 0.01 32 1 0.07 0.05 0.04 -0.02 0.01 -0.04 -0.11 -0.07 -0.07 33 1 0.08 0.03 0.02 -0.11 -0.12 -0.06 -0.14 -0.05 -0.04 34 1 -0.04 -0.10 -0.01 -0.00 -0.02 -0.04 0.07 0.17 0.03 35 16 0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 8 0.02 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 37 8 0.00 -0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 38 6 -0.11 -0.09 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.01 39 1 -0.05 0.54 0.07 -0.04 0.13 -0.00 -0.03 0.08 -0.00 40 1 0.42 -0.53 0.04 0.07 -0.08 -0.02 0.04 -0.05 -0.01 41 1 0.09 0.38 -0.08 0.05 0.02 -0.02 0.04 -0.00 -0.01 42 1 -0.02 0.02 0.02 -0.01 0.00 0.01 -0.00 0.01 0.01 43 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 46 8 -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 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 -0.03 0.00 -0.04 -0.01 0.00 -0.00 0.00 0.00 -0.01 67 68 69 A A A Frequencies -- 1083.3973 1100.8845 1116.9149 Red. masses -- 1.7430 1.5290 2.0834 Frc consts -- 1.2054 1.0918 1.5313 IR Inten -- 39.9895 0.4459 40.7888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.02 -0.04 0.01 0.03 -0.01 -0.01 2 6 0.00 0.08 0.06 -0.05 -0.00 -0.00 -0.02 0.13 0.07 3 6 -0.02 0.00 -0.00 0.04 -0.03 -0.05 -0.00 -0.01 0.02 4 6 0.01 -0.04 0.01 -0.09 0.06 0.02 -0.01 -0.03 -0.02 5 6 -0.04 0.01 -0.03 0.12 0.01 0.01 -0.03 0.01 0.00 6 6 0.04 0.01 0.03 -0.07 -0.06 0.00 0.04 0.01 0.01 7 6 0.03 -0.04 -0.03 0.01 -0.01 -0.01 0.04 -0.06 -0.07 8 1 0.01 0.25 0.11 -0.06 0.08 0.01 -0.14 0.30 0.08 9 1 0.02 0.07 0.04 0.04 -0.04 -0.05 -0.10 -0.03 -0.03 10 1 -0.10 -0.14 -0.06 -0.04 -0.17 -0.10 -0.05 -0.18 -0.12 11 1 0.00 0.02 0.03 -0.07 0.21 0.08 0.02 -0.03 -0.01 12 1 0.07 -0.11 -0.06 -0.32 0.38 -0.02 -0.06 0.03 -0.03 13 1 -0.16 0.03 -0.05 0.32 0.10 0.14 -0.05 -0.03 -0.03 14 1 -0.10 -0.02 -0.03 0.43 -0.06 0.21 0.02 0.04 -0.01 15 1 -0.05 0.05 0.01 -0.09 0.03 0.04 0.02 0.03 0.02 16 1 0.09 0.03 -0.03 -0.12 -0.26 -0.18 0.05 0.02 -0.00 17 6 -0.04 -0.02 -0.02 -0.01 0.03 -0.01 -0.02 0.01 0.01 18 6 0.07 -0.01 0.05 0.03 0.01 0.02 0.04 -0.11 -0.05 19 1 -0.10 -0.17 -0.13 -0.03 -0.02 -0.01 -0.19 -0.28 -0.22 20 1 0.14 0.05 0.06 0.10 0.08 0.08 0.06 -0.12 -0.07 21 6 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.03 0.07 22 6 0.03 -0.09 -0.11 0.01 0.01 -0.02 -0.04 0.13 0.03 23 1 -0.05 0.12 0.04 -0.02 0.10 0.02 -0.06 -0.10 -0.08 24 1 0.03 -0.03 0.02 0.05 -0.02 0.01 0.11 -0.06 -0.03 25 1 -0.27 0.06 -0.01 -0.12 0.05 0.00 -0.24 0.21 0.07 26 1 0.06 0.09 -0.05 0.03 0.01 -0.12 0.03 0.02 -0.07 27 1 -0.01 -0.08 0.22 0.04 -0.04 -0.02 0.02 -0.05 0.03 28 1 0.10 0.06 -0.05 -0.01 -0.06 0.08 0.02 -0.03 0.06 29 8 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.02 30 1 -0.12 -0.16 -0.19 -0.04 -0.02 -0.05 -0.21 0.13 -0.03 31 6 -0.05 0.08 0.05 -0.02 0.00 0.01 0.05 -0.08 0.01 32 1 0.31 0.40 0.04 0.05 0.08 -0.01 -0.25 -0.21 -0.12 33 1 0.11 -0.19 -0.07 -0.01 -0.08 -0.03 -0.26 -0.04 -0.04 34 1 0.00 -0.19 -0.19 0.00 -0.04 -0.05 0.12 0.28 0.09 35 16 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 36 8 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.02 0.02 0.01 37 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 -0.00 -0.03 38 6 0.02 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.01 39 1 0.04 -0.11 0.01 0.00 0.00 0.00 -0.03 0.06 -0.01 40 1 -0.04 0.04 0.03 0.00 -0.00 0.00 0.01 -0.01 -0.02 41 1 -0.05 0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.00 42 1 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 43 17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 44 1 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 45 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 46 8 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 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 0.01 -0.00 0.01 0.02 0.00 -0.01 -0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 1123.1844 1132.4715 1154.1868 Red. masses -- 1.5733 2.0012 1.9734 Frc consts -- 1.1694 1.5122 1.5489 IR Inten -- 0.6370 0.7508 1.5724 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.11 0.08 0.06 0.01 -0.11 0.04 0.06 2 6 -0.06 0.06 -0.03 0.16 0.01 -0.01 -0.02 0.11 0.12 3 6 0.01 0.03 0.07 -0.12 -0.06 -0.01 0.03 -0.03 -0.00 4 6 0.03 -0.02 -0.05 0.01 0.09 0.00 -0.05 -0.02 -0.03 5 6 -0.03 -0.01 0.02 0.03 -0.07 0.03 0.03 0.04 0.04 6 6 0.02 0.01 -0.03 -0.03 0.05 -0.05 0.05 -0.08 -0.04 7 6 -0.02 -0.05 -0.00 -0.02 0.02 0.05 0.02 -0.04 -0.08 8 1 -0.25 -0.04 -0.14 0.29 0.03 0.05 0.34 -0.09 0.20 9 1 -0.16 -0.07 -0.05 -0.16 -0.14 -0.06 -0.02 0.07 0.02 10 1 0.11 0.10 0.00 -0.18 -0.24 -0.14 -0.05 -0.22 -0.12 11 1 0.10 -0.23 -0.11 -0.29 0.19 -0.03 -0.10 0.17 0.03 12 1 -0.09 0.12 0.09 0.03 0.02 0.15 -0.04 -0.02 -0.10 13 1 0.10 -0.09 0.01 -0.12 -0.09 -0.03 -0.03 -0.05 -0.05 14 1 0.08 0.07 -0.01 0.19 -0.02 0.04 0.11 0.11 0.00 15 1 0.11 0.02 0.01 0.05 -0.35 -0.21 -0.11 -0.28 -0.22 16 1 -0.14 -0.28 -0.14 -0.10 0.13 0.21 0.08 -0.03 -0.03 17 6 -0.01 -0.01 -0.04 -0.04 -0.01 0.00 0.03 -0.01 -0.03 18 6 -0.01 0.01 0.05 -0.05 -0.01 0.04 -0.01 0.06 -0.01 19 1 0.23 0.11 0.07 0.03 -0.04 -0.07 0.03 0.07 0.07 20 1 -0.21 -0.09 -0.16 -0.12 -0.01 -0.04 -0.12 -0.37 -0.26 21 6 0.03 0.03 -0.03 -0.01 -0.00 -0.04 0.04 -0.04 0.02 22 6 0.03 0.04 -0.03 -0.01 0.02 -0.03 -0.02 -0.05 0.02 23 1 -0.17 -0.36 -0.10 -0.11 -0.19 -0.02 0.05 -0.11 -0.03 24 1 -0.18 0.16 0.07 0.09 -0.01 0.04 -0.29 0.06 -0.07 25 1 0.14 -0.14 -0.02 0.10 -0.15 -0.04 0.17 -0.00 0.01 26 1 0.06 0.09 -0.06 0.07 0.09 -0.08 -0.03 -0.01 0.09 27 1 -0.01 -0.02 0.10 0.01 -0.08 0.16 -0.04 0.09 -0.05 28 1 0.10 0.08 -0.10 0.09 0.01 0.03 -0.02 0.07 -0.12 29 8 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 30 1 -0.01 -0.01 -0.07 -0.04 -0.02 -0.06 0.04 -0.02 0.06 31 6 -0.03 -0.02 0.04 0.01 -0.01 0.02 0.01 0.03 -0.03 32 1 0.06 0.12 -0.03 -0.02 0.03 -0.05 0.01 -0.04 0.05 33 1 -0.08 -0.18 -0.08 -0.08 -0.06 -0.03 0.09 0.12 0.06 34 1 0.02 -0.03 -0.08 0.06 0.09 -0.01 -0.04 -0.03 0.04 35 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 37 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 38 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 -0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 -0.00 40 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 42 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 0.01 -0.01 -0.00 -0.02 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 48 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 49 1 0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.00 73 74 75 A A A Frequencies -- 1163.1747 1194.5551 1195.5590 Red. masses -- 1.9948 2.7818 1.6747 Frc consts -- 1.5902 2.3388 1.4104 IR Inten -- 0.5950 93.5154 12.6456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.02 -0.00 -0.04 -0.05 0.06 -0.01 0.02 2 6 -0.03 -0.04 -0.01 0.09 0.09 0.01 -0.06 -0.08 0.02 3 6 0.04 -0.02 -0.02 -0.03 -0.02 0.03 0.01 0.06 -0.00 4 6 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.04 -0.02 5 6 0.03 0.02 0.03 0.01 0.01 -0.01 -0.06 -0.01 0.01 6 6 0.01 -0.02 -0.04 -0.02 -0.02 0.03 0.05 0.07 -0.02 7 6 0.01 0.01 0.01 0.02 0.01 0.00 0.01 0.02 -0.02 8 1 0.11 -0.06 0.03 -0.09 0.17 -0.03 0.04 -0.17 0.03 9 1 0.11 0.16 0.08 -0.24 -0.31 -0.18 0.24 0.35 0.22 10 1 0.09 0.09 0.04 0.01 -0.01 -0.03 -0.19 -0.29 -0.12 11 1 -0.11 0.16 0.03 0.10 -0.12 -0.02 -0.06 0.04 -0.01 12 1 0.11 -0.16 -0.06 -0.02 0.01 -0.02 -0.11 0.16 0.06 13 1 -0.07 -0.04 -0.04 0.19 0.05 0.07 -0.30 -0.07 -0.11 14 1 -0.09 0.06 -0.05 -0.12 -0.03 -0.02 0.34 0.06 0.09 15 1 -0.05 -0.22 -0.15 -0.03 0.19 0.13 0.09 -0.12 -0.10 16 1 0.08 0.23 0.18 0.04 0.05 0.00 -0.08 -0.11 -0.03 17 6 0.05 0.02 0.02 0.01 -0.00 0.02 -0.04 0.02 -0.00 18 6 0.04 -0.04 0.03 -0.09 0.03 -0.06 -0.03 -0.00 -0.08 19 1 0.02 0.03 0.04 -0.11 -0.18 -0.18 -0.12 -0.02 0.01 20 1 0.06 0.08 0.07 -0.10 -0.15 -0.13 0.13 0.06 0.09 21 6 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.05 22 6 0.13 0.14 -0.04 0.11 0.05 0.07 0.06 0.01 0.06 23 1 -0.13 -0.09 -0.05 -0.22 0.17 -0.08 -0.12 -0.02 -0.12 24 1 -0.06 0.04 0.02 0.07 -0.06 -0.05 0.01 -0.06 -0.06 25 1 -0.10 0.03 0.01 0.17 -0.08 -0.01 0.12 0.06 0.04 26 1 -0.09 -0.12 0.11 -0.02 -0.04 0.04 0.05 0.05 -0.13 27 1 -0.01 0.12 -0.23 -0.01 0.04 -0.07 0.03 -0.08 0.04 28 1 -0.13 -0.04 0.01 -0.05 -0.03 0.03 0.06 -0.02 0.07 29 8 -0.02 -0.03 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 30 1 0.09 0.11 -0.07 0.27 0.17 0.18 0.17 0.08 0.14 31 6 -0.09 -0.07 0.07 -0.07 -0.04 0.01 -0.03 -0.01 -0.01 32 1 0.07 0.20 -0.07 0.06 0.05 0.03 0.04 -0.00 0.04 33 1 -0.21 -0.43 -0.18 -0.03 -0.16 -0.05 0.02 -0.04 -0.01 34 1 0.02 -0.13 -0.18 -0.06 -0.15 -0.06 -0.06 -0.11 -0.01 35 16 -0.00 -0.01 0.01 -0.01 0.07 -0.08 -0.00 0.01 -0.02 36 8 0.02 0.02 0.00 -0.08 -0.11 -0.01 -0.02 -0.02 -0.00 37 8 -0.01 -0.00 -0.02 0.10 0.00 0.15 0.02 0.00 0.03 38 6 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 39 1 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 40 1 -0.00 -0.00 -0.00 0.09 -0.07 -0.02 0.02 -0.02 -0.01 41 1 -0.00 0.01 0.00 0.09 -0.12 -0.03 0.02 -0.02 -0.01 42 1 0.01 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.00 0.01 43 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 45 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 46 8 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 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1200.3538 1218.9132 1251.4735 Red. masses -- 3.0398 1.9689 1.7188 Frc consts -- 2.5806 1.7236 1.5860 IR Inten -- 148.2682 9.3009 3.1485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.05 0.10 0.15 0.02 -0.03 0.04 0.12 2 6 -0.07 -0.06 -0.03 -0.04 -0.02 0.03 0.01 0.02 -0.07 3 6 0.03 -0.00 -0.03 0.02 0.01 -0.09 -0.01 -0.06 0.02 4 6 -0.00 0.01 0.01 -0.04 -0.01 0.09 -0.00 0.07 -0.06 5 6 0.02 -0.01 0.01 0.06 0.01 -0.08 0.02 -0.04 0.07 6 6 -0.01 -0.00 -0.03 -0.03 -0.02 0.04 -0.01 -0.01 -0.04 7 6 -0.02 -0.02 0.01 0.02 -0.01 -0.04 0.01 -0.01 -0.00 8 1 0.01 -0.07 -0.00 -0.23 0.08 -0.02 0.04 0.19 -0.01 9 1 0.15 0.16 0.09 0.15 -0.17 -0.11 -0.06 0.17 0.09 10 1 0.08 0.15 0.09 0.05 0.28 0.22 0.13 0.08 -0.02 11 1 -0.07 0.11 0.03 0.05 0.13 0.17 -0.19 0.07 -0.11 12 1 0.07 -0.08 -0.01 0.08 -0.12 -0.14 0.14 -0.15 0.07 13 1 -0.05 -0.01 -0.02 -0.04 0.19 0.01 0.26 -0.15 0.08 14 1 -0.04 -0.00 -0.02 -0.14 -0.18 0.03 -0.25 0.05 -0.12 15 1 -0.02 -0.20 -0.13 -0.22 -0.26 -0.16 0.12 0.07 0.06 16 1 -0.03 0.04 0.08 0.04 0.02 -0.03 -0.11 -0.16 -0.05 17 6 0.00 -0.00 -0.02 -0.03 -0.06 -0.01 0.01 -0.02 -0.03 18 6 0.10 -0.06 0.08 -0.05 -0.02 -0.05 0.02 0.04 -0.06 19 1 0.14 0.16 0.15 0.00 0.03 0.05 -0.17 -0.20 -0.15 20 1 0.06 0.15 0.11 0.09 -0.04 0.00 0.26 0.30 0.25 21 6 0.00 0.02 0.00 -0.02 0.01 0.04 -0.02 -0.03 0.04 22 6 -0.12 0.03 -0.05 0.03 -0.00 0.05 0.02 -0.04 0.07 23 1 0.10 -0.22 0.04 -0.22 -0.29 -0.18 -0.19 -0.07 -0.17 24 1 -0.03 0.06 0.07 0.01 -0.04 -0.05 0.03 -0.10 -0.06 25 1 -0.25 0.09 0.01 0.09 0.02 0.03 -0.07 0.14 0.04 26 1 0.01 0.02 0.00 0.04 0.11 0.08 0.03 0.05 0.04 27 1 -0.00 -0.00 0.04 -0.07 -0.04 0.23 -0.04 0.05 0.02 28 1 0.02 0.04 -0.05 0.12 0.08 -0.11 0.03 0.08 -0.14 29 8 0.03 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 30 1 -0.48 0.08 -0.15 0.13 0.04 0.10 -0.04 0.01 0.07 31 6 0.07 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.03 32 1 -0.12 -0.09 -0.07 0.01 -0.02 0.03 0.03 -0.05 0.07 33 1 -0.09 0.12 0.03 0.01 -0.01 -0.00 0.09 0.07 0.03 34 1 0.08 0.20 0.08 -0.03 -0.03 0.01 -0.07 -0.07 0.03 35 16 -0.01 0.08 -0.08 0.00 -0.01 0.01 0.00 -0.00 0.00 36 8 -0.09 -0.13 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 37 8 0.11 0.00 0.16 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 38 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 40 1 0.10 -0.09 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.00 41 1 0.11 -0.13 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.00 42 1 -0.03 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 43 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 45 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 46 8 -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 -0.01 0.01 -0.01 0.01 -0.00 48 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 79 80 81 A A A Frequencies -- 1267.7127 1277.4253 1299.8607 Red. masses -- 1.3412 1.5302 1.3133 Frc consts -- 1.2699 1.4712 1.3074 IR Inten -- 5.2286 2.9464 2.1612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.01 -0.08 0.11 0.04 0.07 0.05 -0.02 2 6 0.03 -0.02 -0.04 0.03 -0.01 -0.04 -0.03 -0.02 0.03 3 6 -0.02 0.02 0.02 -0.02 0.02 0.04 0.01 0.00 0.03 4 6 0.01 -0.02 0.01 0.01 -0.03 0.00 -0.01 0.02 -0.08 5 6 -0.01 0.02 -0.03 -0.00 0.04 -0.04 0.03 0.02 0.01 6 6 0.02 -0.01 0.02 0.04 -0.03 0.01 -0.05 -0.05 0.03 7 6 0.03 0.06 0.00 0.00 -0.01 0.09 0.01 -0.00 0.00 8 1 -0.05 -0.07 -0.09 0.19 -0.27 -0.05 0.02 -0.14 0.01 9 1 -0.04 -0.07 -0.03 -0.09 -0.08 -0.03 0.10 0.34 0.20 10 1 -0.03 -0.03 -0.02 -0.05 -0.07 -0.04 -0.10 -0.29 -0.18 11 1 0.14 -0.15 -0.01 0.20 -0.23 -0.03 0.03 -0.16 -0.14 12 1 -0.13 0.16 0.02 -0.20 0.24 0.02 -0.06 0.06 -0.00 13 1 -0.01 0.07 -0.01 0.00 0.08 -0.01 0.44 0.04 0.15 14 1 0.08 -0.02 0.04 0.05 -0.01 0.03 -0.39 0.02 -0.15 15 1 -0.09 -0.07 -0.06 -0.14 -0.18 -0.14 -0.09 -0.00 0.03 16 1 0.02 -0.07 -0.08 0.05 -0.11 -0.13 0.09 0.19 0.10 17 6 0.03 -0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 -0.01 18 6 0.02 0.01 0.06 0.04 -0.02 -0.04 -0.02 -0.01 0.01 19 1 -0.37 -0.31 -0.26 0.09 -0.07 -0.06 0.03 0.01 0.02 20 1 0.22 0.15 0.17 -0.16 0.02 -0.03 -0.03 -0.06 -0.04 21 6 -0.03 -0.05 0.04 -0.03 0.01 -0.03 -0.04 0.02 0.00 22 6 -0.02 0.02 -0.05 0.02 -0.00 0.03 -0.02 0.01 -0.03 23 1 0.18 -0.28 0.04 -0.07 0.10 -0.05 0.17 -0.07 0.06 24 1 -0.34 0.03 -0.09 0.45 -0.16 0.04 0.15 -0.07 -0.02 25 1 0.38 -0.08 0.02 -0.39 0.10 -0.02 0.16 -0.09 0.00 26 1 -0.03 -0.03 0.09 -0.00 0.02 0.10 0.01 0.05 0.03 27 1 -0.04 0.07 -0.01 -0.07 0.07 0.04 -0.01 -0.03 0.09 28 1 -0.05 0.01 -0.05 -0.01 0.06 -0.12 0.05 -0.02 0.03 29 8 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 30 1 -0.03 -0.02 -0.07 -0.08 0.05 0.02 0.14 -0.02 0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.01 0.03 -0.04 -0.00 -0.03 0.02 -0.01 0.04 -0.04 33 1 -0.05 -0.00 -0.00 0.03 -0.01 -0.01 -0.04 -0.03 -0.01 34 1 0.03 0.05 0.00 -0.02 -0.04 -0.01 0.04 0.04 -0.01 35 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 37 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 40 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 41 1 0.00 -0.01 -0.00 -0.01 -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 17 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 0.01 0.00 45 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 46 8 -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 0.01 -0.00 0.00 -0.00 -0.00 -0.00 48 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 82 83 84 A A A Frequencies -- 1310.6709 1321.1696 1327.9106 Red. masses -- 1.3193 1.3666 1.4350 Frc consts -- 1.3353 1.4055 1.4908 IR Inten -- 4.7889 1.1631 5.9873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.01 -0.01 -0.01 -0.01 -0.02 -0.08 0.02 2 6 -0.03 -0.00 0.01 0.04 -0.01 -0.01 -0.02 0.01 -0.00 3 6 -0.01 -0.03 -0.03 -0.04 -0.02 0.04 0.03 0.02 -0.01 4 6 0.02 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 5 6 -0.02 -0.04 0.03 -0.01 0.02 -0.03 0.00 0.00 0.01 6 6 0.03 0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.02 7 6 0.03 0.01 0.01 -0.07 -0.08 -0.09 0.03 -0.00 0.02 8 1 0.12 0.03 0.08 0.24 0.34 0.18 -0.21 0.07 -0.06 9 1 0.05 0.04 0.02 -0.13 -0.05 -0.01 0.00 -0.10 -0.06 10 1 0.07 0.18 0.11 0.02 0.04 0.02 0.01 -0.02 -0.02 11 1 -0.17 0.19 0.04 0.15 -0.18 -0.03 -0.03 0.09 0.04 12 1 0.08 -0.08 0.04 -0.10 0.14 0.07 0.04 -0.07 -0.05 13 1 -0.05 -0.09 -0.01 -0.01 0.05 -0.00 -0.11 -0.02 -0.04 14 1 0.08 -0.00 0.02 0.09 -0.00 0.04 0.04 0.02 0.01 15 1 0.09 0.21 0.12 -0.04 -0.03 -0.03 0.04 -0.02 -0.02 16 1 -0.13 -0.38 -0.27 0.04 0.04 0.02 0.01 0.11 0.11 17 6 0.00 -0.03 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.00 18 6 -0.02 -0.03 -0.03 -0.03 0.03 -0.03 0.03 0.12 0.01 19 1 -0.00 -0.05 -0.04 0.22 0.31 0.27 0.02 -0.05 -0.04 20 1 -0.09 -0.14 -0.11 0.28 0.27 0.24 -0.07 -0.11 -0.09 21 6 -0.04 0.02 0.00 0.00 0.01 0.05 -0.10 0.01 0.02 22 6 -0.03 0.03 -0.06 -0.01 0.00 -0.03 0.02 -0.01 -0.01 23 1 0.43 0.09 0.16 0.22 -0.23 -0.01 0.22 -0.52 -0.09 24 1 0.20 -0.10 -0.04 0.09 -0.05 -0.02 0.56 -0.30 -0.05 25 1 0.08 -0.06 0.00 -0.03 0.09 0.05 0.13 -0.02 0.01 26 1 0.02 0.05 0.06 0.01 -0.00 -0.00 -0.03 -0.05 -0.03 27 1 -0.07 0.05 0.03 -0.01 0.02 -0.04 0.04 -0.01 -0.05 28 1 0.01 0.04 -0.07 -0.01 0.00 0.00 -0.04 -0.02 0.03 29 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 30 1 0.32 0.03 0.05 0.26 0.02 0.07 -0.09 -0.12 -0.09 31 6 0.01 -0.02 0.04 -0.00 -0.01 0.02 -0.01 0.01 -0.02 32 1 -0.02 0.08 -0.08 -0.00 0.05 -0.04 0.04 -0.00 0.04 33 1 -0.08 -0.07 -0.02 -0.03 -0.03 -0.00 0.06 0.03 0.01 34 1 0.08 0.07 -0.05 0.04 0.03 -0.03 -0.03 -0.01 0.01 35 16 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 36 8 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 37 8 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 38 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 40 1 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 41 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 42 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.01 -0.00 0.01 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 47 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 48 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 85 86 87 A A A Frequencies -- 1346.1252 1361.3943 1366.0019 Red. masses -- 1.5473 1.5054 1.4448 Frc consts -- 1.6520 1.6438 1.5884 IR Inten -- 3.1144 74.9730 4.2928 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.12 -0.00 -0.03 0.04 -0.02 0.07 -0.02 2 6 -0.04 0.07 -0.05 -0.04 0.02 -0.02 0.02 0.00 0.02 3 6 0.05 0.04 0.02 -0.03 -0.06 -0.01 0.04 0.08 0.03 4 6 -0.04 -0.01 0.01 0.02 -0.02 0.00 -0.03 0.01 0.00 5 6 0.04 0.01 -0.00 0.03 0.02 -0.01 -0.03 -0.01 0.01 6 6 -0.01 0.02 -0.03 0.00 0.02 -0.00 0.01 -0.04 -0.02 7 6 -0.00 -0.03 0.02 0.03 -0.02 -0.03 -0.04 -0.06 -0.04 8 1 0.01 -0.30 -0.15 0.15 0.21 0.12 0.00 -0.20 -0.05 9 1 -0.12 -0.24 -0.17 -0.03 0.13 0.07 -0.03 -0.26 -0.15 10 1 0.01 -0.05 -0.04 0.11 0.26 0.17 -0.10 -0.26 -0.18 11 1 0.03 0.01 0.04 0.07 -0.07 -0.00 -0.07 0.09 0.03 12 1 0.06 -0.12 -0.11 -0.18 0.24 0.08 0.19 -0.27 -0.10 13 1 -0.13 0.00 -0.06 -0.13 0.04 -0.05 0.05 -0.06 0.01 14 1 -0.08 -0.03 -0.01 -0.10 0.00 -0.04 0.18 0.02 0.06 15 1 -0.01 -0.25 -0.15 -0.07 -0.13 -0.10 0.10 0.21 0.14 16 1 0.02 0.17 0.16 -0.02 0.02 0.06 0.05 -0.03 -0.07 17 6 -0.02 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.01 18 6 -0.01 -0.02 -0.04 0.02 -0.05 0.02 0.02 -0.05 0.02 19 1 -0.05 -0.12 -0.09 0.02 0.00 0.01 0.14 0.12 0.11 20 1 0.08 0.19 0.12 0.03 -0.03 -0.03 0.19 0.19 0.18 21 6 -0.00 0.01 0.01 -0.08 0.05 -0.01 -0.06 0.05 0.00 22 6 -0.05 -0.00 -0.04 0.03 0.01 0.02 0.03 0.00 0.02 23 1 0.24 0.32 0.13 -0.06 0.35 0.09 -0.09 0.15 0.03 24 1 0.01 -0.00 -0.00 0.15 -0.04 -0.01 0.13 -0.03 -0.01 25 1 0.03 -0.01 0.00 0.50 -0.24 -0.02 0.37 -0.17 0.00 26 1 0.09 0.08 -0.14 0.00 -0.01 -0.05 -0.02 0.01 0.09 27 1 0.02 -0.03 -0.13 0.03 -0.03 -0.02 -0.04 0.04 0.09 28 1 0.11 0.08 -0.05 0.02 0.02 -0.01 -0.03 -0.02 -0.01 29 8 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 30 1 0.41 -0.02 0.10 -0.23 -0.09 -0.11 -0.26 0.08 -0.04 31 6 0.01 -0.01 0.03 -0.00 0.01 -0.02 -0.01 0.00 -0.01 32 1 -0.01 0.08 -0.07 0.01 -0.06 0.05 0.01 -0.04 0.04 33 1 -0.04 -0.00 0.02 0.04 0.02 -0.00 0.01 -0.01 -0.01 34 1 0.07 0.07 -0.03 -0.04 -0.01 0.04 -0.02 -0.00 0.02 35 16 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 36 8 0.00 0.00 0.00 0.04 0.05 0.01 0.01 0.02 0.00 37 8 0.00 0.00 0.01 0.03 0.00 0.04 0.01 0.00 0.01 38 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 39 1 0.00 0.00 0.00 -0.05 0.01 -0.06 -0.01 -0.02 -0.01 40 1 -0.00 0.00 -0.00 -0.02 0.03 -0.02 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.05 -0.00 0.03 -0.01 -0.02 0.01 42 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 -0.01 -0.00 0.01 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 8 -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 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 88 89 90 A A A Frequencies -- 1368.5762 1373.1798 1384.7150 Red. masses -- 4.1764 1.2220 1.3571 Frc consts -- 4.6089 1.3576 1.5331 IR Inten -- 384.7666 28.7340 2.2060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 0.05 0.00 -0.03 2 6 0.03 -0.03 0.01 0.01 -0.01 0.00 -0.08 0.07 -0.02 3 6 0.02 0.04 0.01 0.00 0.01 0.00 0.00 -0.05 -0.00 4 6 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.02 5 6 -0.03 -0.02 -0.01 0.01 -0.00 0.00 -0.05 -0.01 -0.03 6 6 0.02 0.03 0.02 0.01 0.01 0.01 -0.01 -0.02 -0.00 7 6 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.02 8 1 -0.16 0.00 -0.05 -0.04 0.02 -0.01 0.43 -0.30 0.06 9 1 0.03 -0.07 -0.03 -0.00 -0.02 -0.01 -0.03 0.04 0.02 10 1 -0.07 -0.17 -0.11 -0.02 -0.04 -0.02 0.13 0.17 0.07 11 1 -0.07 0.03 -0.01 -0.02 0.02 -0.00 0.16 -0.15 -0.01 12 1 0.12 -0.15 -0.05 -0.00 -0.00 -0.02 0.12 -0.13 0.04 13 1 0.17 -0.02 0.06 -0.00 -0.01 -0.00 0.06 0.04 0.04 14 1 0.00 -0.03 0.01 -0.05 -0.01 -0.01 0.28 0.00 0.09 15 1 -0.11 -0.00 -0.05 -0.05 0.00 -0.02 0.09 0.07 0.08 16 1 -0.09 -0.14 -0.00 -0.03 -0.04 -0.00 0.11 0.14 0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.03 18 6 -0.01 0.05 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 19 1 -0.01 0.02 0.02 0.01 0.02 0.02 -0.05 -0.11 -0.09 20 1 -0.04 -0.03 -0.02 0.01 0.00 0.00 0.01 0.06 0.03 21 6 0.06 -0.04 0.02 0.00 -0.00 -0.00 0.01 -0.00 0.01 22 6 -0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.04 0.02 23 1 0.11 -0.32 -0.07 0.01 -0.01 0.00 0.04 -0.11 -0.02 24 1 -0.09 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.03 25 1 -0.37 0.19 0.02 -0.00 0.00 -0.00 -0.06 0.01 0.01 26 1 -0.01 -0.02 -0.00 0.01 0.00 -0.01 -0.12 -0.03 0.14 27 1 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.06 -0.09 0.19 28 1 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.04 -0.13 0.15 29 8 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.02 30 1 0.25 -0.30 -0.07 -0.01 0.12 0.05 0.01 -0.39 -0.18 31 6 0.02 0.03 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.02 32 1 -0.15 -0.08 -0.04 0.02 0.02 -0.01 -0.05 -0.08 0.02 33 1 0.00 -0.05 -0.04 0.00 -0.00 0.01 -0.03 -0.01 -0.04 34 1 0.01 -0.10 -0.06 0.02 0.03 -0.01 -0.06 -0.11 0.04 35 16 -0.14 -0.11 -0.11 -0.00 0.01 -0.00 0.00 0.01 -0.00 36 8 0.16 0.20 0.03 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 37 8 0.11 0.01 0.17 0.01 -0.00 0.01 0.00 -0.00 0.00 38 6 0.03 0.02 0.02 0.08 -0.10 0.02 0.01 -0.02 0.01 39 1 -0.15 -0.07 -0.17 -0.23 0.41 -0.28 -0.04 0.07 -0.05 40 1 0.03 0.03 -0.04 -0.42 0.33 -0.15 -0.06 0.05 -0.03 41 1 -0.15 -0.12 0.09 -0.27 0.48 0.18 -0.04 0.08 0.03 42 1 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 43 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 44 1 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 45 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 8 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 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 1 0.02 -0.01 0.06 0.02 0.00 0.02 0.01 0.00 0.00 91 92 93 A A A Frequencies -- 1390.8868 1393.5683 1397.1005 Red. masses -- 1.3803 1.4357 1.4389 Frc consts -- 1.5733 1.6428 1.6547 IR Inten -- 13.4179 17.9244 13.9993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.03 -0.06 -0.06 -0.04 -0.02 0.02 2 6 -0.00 -0.02 -0.00 -0.06 0.04 -0.01 0.01 -0.04 0.01 3 6 -0.01 -0.05 -0.02 0.02 -0.01 0.01 0.02 -0.01 0.01 4 6 -0.04 0.07 0.03 -0.00 0.02 -0.00 -0.06 0.10 0.01 5 6 -0.04 0.01 -0.02 -0.02 -0.03 -0.03 -0.04 -0.04 -0.05 6 6 -0.01 -0.07 -0.05 0.02 0.09 0.07 0.04 0.07 0.05 7 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 8 1 -0.11 0.14 0.01 0.32 -0.19 0.06 -0.13 0.25 0.05 9 1 0.06 0.18 0.10 -0.05 -0.06 -0.04 0.04 0.08 0.05 10 1 0.04 0.03 0.02 0.07 0.05 0.01 -0.01 -0.15 -0.12 11 1 0.26 -0.27 -0.03 -0.04 0.00 -0.02 0.20 -0.29 -0.08 12 1 0.11 -0.12 0.05 0.10 -0.11 -0.03 0.26 -0.30 -0.04 13 1 -0.04 0.03 -0.01 0.21 0.03 0.09 0.21 0.01 0.07 14 1 0.40 0.02 0.14 -0.10 -0.07 -0.02 0.13 -0.12 0.09 15 1 0.13 0.11 0.09 -0.16 -0.21 -0.15 -0.16 -0.28 -0.21 16 1 0.16 0.28 0.14 -0.11 -0.21 -0.10 -0.09 -0.20 -0.08 17 6 -0.00 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.03 18 6 0.02 0.01 0.00 -0.02 0.03 0.02 0.01 -0.02 -0.00 19 1 -0.04 -0.04 -0.04 -0.02 -0.04 -0.03 -0.01 0.05 0.05 20 1 -0.07 -0.09 -0.08 0.01 0.04 0.02 -0.05 -0.08 -0.08 21 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 22 6 -0.03 -0.05 -0.03 0.03 -0.05 -0.01 0.01 0.03 0.01 23 1 -0.02 0.03 -0.00 0.09 -0.13 0.01 0.02 0.16 0.04 24 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 25 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.09 -0.03 -0.01 26 1 0.04 0.05 0.00 -0.05 -0.05 -0.01 0.08 -0.02 -0.16 27 1 -0.03 0.04 -0.03 0.04 -0.05 0.04 0.00 0.02 -0.16 28 1 0.03 0.02 -0.03 -0.03 -0.07 0.10 -0.02 0.14 -0.14 29 8 0.02 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.00 0.01 30 1 0.01 0.47 0.23 -0.28 0.56 0.17 -0.00 -0.26 -0.13 31 6 -0.02 -0.02 0.02 -0.03 -0.02 0.01 0.01 0.01 -0.01 32 1 0.08 0.11 -0.02 0.12 0.08 0.04 -0.04 -0.05 0.01 33 1 0.06 0.02 0.07 0.11 -0.00 0.06 -0.04 -0.00 -0.03 34 1 0.08 0.16 -0.05 0.06 0.15 -0.05 -0.05 -0.08 0.04 35 16 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 36 8 0.02 0.03 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.00 37 8 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 38 6 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 39 1 -0.03 -0.02 -0.04 0.02 -0.04 0.02 0.03 0.02 0.04 40 1 0.01 -0.00 0.01 0.04 -0.03 0.03 -0.02 0.01 -0.00 41 1 -0.05 -0.02 0.02 0.00 -0.05 -0.01 0.04 0.02 -0.02 42 1 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 43 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 8 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 94 95 96 A A A Frequencies -- 1413.2065 1426.9570 1429.3982 Red. masses -- 1.4858 1.3004 1.2905 Frc consts -- 1.7484 1.5601 1.5535 IR Inten -- 1.1092 10.4929 18.5073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.03 -0.02 0.04 -0.00 0.01 -0.03 2 6 -0.01 -0.01 -0.02 0.01 -0.03 -0.01 0.01 0.02 0.02 3 6 -0.02 0.02 -0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.01 4 6 0.09 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.15 0.02 -0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 6 6 0.03 -0.02 0.01 0.02 0.02 0.00 -0.00 -0.00 0.01 7 6 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 8 1 -0.01 0.11 0.02 -0.11 0.18 0.01 -0.02 -0.13 -0.05 9 1 0.03 -0.13 -0.05 0.06 -0.07 0.01 0.01 0.06 0.02 10 1 0.04 0.15 0.06 0.03 -0.04 -0.11 -0.02 0.01 0.04 11 1 -0.30 0.36 0.07 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 12 1 -0.01 0.06 0.06 0.02 -0.02 -0.04 -0.00 0.01 -0.00 13 1 0.62 0.02 0.21 -0.03 0.04 0.02 -0.00 -0.01 -0.00 14 1 0.25 0.04 0.09 -0.02 0.02 -0.04 0.00 -0.01 0.01 15 1 -0.12 -0.12 -0.10 -0.11 -0.06 -0.10 0.03 0.02 0.03 16 1 0.14 0.21 0.16 -0.10 -0.09 0.05 0.01 -0.02 -0.05 17 6 0.00 -0.00 -0.00 0.03 0.05 -0.11 -0.01 -0.01 0.03 18 6 0.02 -0.01 -0.00 0.04 -0.01 -0.01 0.00 -0.01 0.00 19 1 -0.02 -0.02 -0.01 0.05 0.03 -0.02 0.02 0.01 0.01 20 1 -0.02 -0.02 -0.02 0.01 -0.07 -0.01 0.02 0.04 0.03 21 6 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 22 6 -0.02 -0.00 -0.00 -0.03 0.01 -0.01 0.01 0.05 0.01 23 1 -0.06 0.09 -0.01 -0.12 0.13 -0.03 -0.04 -0.04 -0.02 24 1 0.02 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.02 0.06 25 1 0.04 -0.01 -0.01 0.02 -0.03 -0.01 -0.04 0.06 -0.00 26 1 0.03 0.02 -0.04 -0.30 -0.07 0.39 0.07 -0.01 -0.11 27 1 -0.01 0.02 -0.04 0.06 -0.05 0.43 -0.01 0.01 -0.11 28 1 -0.00 0.02 -0.02 -0.05 -0.36 0.31 -0.00 0.10 -0.10 29 8 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 30 1 0.09 -0.04 0.01 0.23 -0.06 0.05 0.07 -0.27 -0.13 31 6 0.00 -0.00 -0.00 -0.01 -0.04 -0.00 -0.07 -0.10 -0.05 32 1 0.02 0.02 -0.01 0.12 0.10 -0.03 0.48 0.21 0.12 33 1 -0.01 0.02 0.02 0.03 0.10 0.10 0.23 0.25 0.25 34 1 0.00 0.03 0.01 0.03 0.16 0.02 0.02 0.54 0.14 35 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 38 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 -0.01 0.01 -0.01 0.03 0.01 0.04 -0.02 -0.01 -0.02 40 1 -0.01 0.01 -0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.01 41 1 -0.01 0.02 0.01 0.04 0.01 -0.02 -0.02 -0.00 0.01 42 1 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 43 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 45 1 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 48 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1435.1019 1442.8947 1450.4278 Red. masses -- 1.7022 1.0593 1.5175 Frc consts -- 2.0655 1.2994 1.8809 IR Inten -- 3.9067 12.2023 3.9308 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 0.00 0.00 -0.00 -0.01 -0.00 0.07 2 6 -0.08 -0.11 -0.07 -0.00 0.00 0.00 0.07 0.04 0.03 3 6 0.03 0.08 0.07 -0.00 -0.00 -0.00 -0.02 -0.03 -0.04 4 6 -0.02 -0.03 -0.02 0.00 -0.00 0.00 0.02 0.01 0.02 5 6 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 6 6 -0.02 -0.03 -0.02 0.00 -0.01 -0.00 0.02 -0.01 -0.01 7 6 0.04 0.05 0.01 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 8 1 0.29 0.48 0.26 0.00 -0.02 -0.00 -0.38 -0.11 -0.19 9 1 -0.08 -0.29 -0.13 -0.00 0.01 0.00 0.08 0.13 0.07 10 1 0.02 -0.12 -0.16 -0.00 0.01 0.01 -0.02 0.04 0.05 11 1 0.08 0.10 0.05 0.00 0.00 0.00 -0.11 -0.07 -0.05 12 1 -0.01 -0.06 0.08 -0.00 0.00 0.00 -0.01 0.07 -0.11 13 1 -0.05 -0.05 -0.05 0.00 -0.00 -0.00 0.05 0.03 0.03 14 1 -0.06 -0.01 0.01 0.02 -0.00 0.01 0.07 0.02 0.00 15 1 0.06 0.04 0.04 -0.03 0.04 0.00 -0.09 -0.03 -0.07 16 1 0.04 0.10 0.05 -0.01 0.01 0.04 -0.03 0.02 0.11 17 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.04 18 6 -0.08 -0.02 -0.02 -0.01 0.00 -0.00 -0.12 -0.02 -0.04 19 1 -0.13 -0.02 0.02 -0.00 -0.00 -0.00 0.07 0.02 -0.01 20 1 -0.14 -0.08 -0.14 0.00 0.00 0.00 0.07 0.03 0.07 21 6 0.03 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.00 0.01 22 6 0.06 0.02 0.02 0.00 -0.00 0.00 0.09 0.02 0.02 23 1 0.30 0.03 0.13 0.02 -0.01 0.01 0.55 0.09 0.23 24 1 -0.12 0.04 -0.02 -0.00 0.00 0.00 -0.07 0.00 -0.07 25 1 -0.12 0.04 0.01 -0.01 0.00 0.00 -0.13 -0.01 0.02 26 1 0.00 0.03 0.03 0.01 0.01 -0.01 -0.05 0.03 0.10 27 1 0.01 -0.04 0.02 -0.00 0.00 -0.02 0.00 0.00 0.10 28 1 0.08 0.02 -0.01 0.01 0.01 -0.01 0.02 -0.08 0.06 29 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 30 1 -0.26 -0.03 -0.12 -0.03 0.02 0.00 -0.37 0.02 -0.13 31 6 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.03 0.01 -0.01 32 1 0.10 -0.00 0.07 -0.00 -0.01 0.01 -0.03 -0.08 0.07 33 1 0.12 0.00 0.04 0.04 -0.01 0.00 0.17 -0.09 -0.01 34 1 0.00 0.11 -0.00 0.01 0.02 -0.02 0.03 0.01 -0.10 35 16 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 37 8 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 38 6 0.00 0.00 0.00 -0.04 -0.03 0.03 0.00 0.00 -0.00 39 1 -0.01 -0.01 -0.01 0.26 -0.16 0.32 -0.00 0.02 -0.00 40 1 0.01 -0.01 -0.00 -0.20 0.21 -0.46 0.00 -0.01 0.04 41 1 -0.01 -0.00 0.01 0.56 0.37 -0.23 -0.02 -0.03 0.01 42 1 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 43 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 46 8 -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 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 1 -0.01 -0.00 0.01 0.01 0.00 0.03 -0.01 -0.00 0.00 100 101 102 A A A Frequencies -- 1463.4039 1473.4805 1475.7939 Red. masses -- 1.0554 1.0661 1.0827 Frc consts -- 1.3317 1.3638 1.3893 IR Inten -- 18.7142 14.3839 0.5751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 2 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.02 -0.00 -0.01 0.03 -0.00 -0.02 4 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 -0.05 5 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 6 6 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 7 6 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.00 -0.00 -0.00 8 1 0.03 -0.01 0.01 -0.04 -0.01 -0.02 -0.07 -0.03 -0.04 9 1 -0.02 0.00 -0.01 -0.12 0.09 -0.03 -0.24 0.16 -0.07 10 1 -0.01 -0.00 0.01 -0.10 -0.04 0.12 -0.19 -0.08 0.23 11 1 0.01 0.00 0.00 0.19 0.15 0.09 0.36 0.29 0.18 12 1 -0.00 -0.00 0.01 -0.00 -0.06 0.25 -0.01 -0.13 0.48 13 1 0.00 -0.02 -0.01 0.05 -0.13 -0.08 0.04 0.01 0.02 14 1 0.01 -0.01 0.02 -0.03 -0.12 0.10 -0.02 -0.00 -0.02 15 1 -0.08 0.08 0.00 -0.10 0.05 -0.03 0.05 -0.08 -0.01 16 1 -0.04 -0.00 0.08 -0.07 -0.04 0.08 0.03 0.00 -0.07 17 6 -0.01 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.01 0.20 -0.01 -0.18 -0.01 0.01 0.03 20 1 0.00 -0.00 0.00 0.16 -0.20 0.10 -0.01 0.03 0.00 21 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.01 0.01 0.01 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 23 1 -0.02 -0.02 -0.01 0.05 -0.00 0.02 -0.02 0.01 -0.01 24 1 0.00 0.00 0.01 0.03 0.08 0.27 -0.02 -0.04 -0.14 25 1 0.01 0.01 -0.00 0.10 0.26 -0.03 -0.05 -0.14 0.02 26 1 0.02 0.03 0.01 -0.03 0.15 0.23 0.02 0.02 -0.01 27 1 0.00 -0.01 -0.05 0.06 -0.08 -0.18 -0.05 0.07 0.07 28 1 0.05 0.02 0.00 0.31 -0.02 0.12 -0.08 -0.06 0.03 29 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 -0.01 -0.00 -0.01 0.05 0.00 -0.02 -0.06 -0.02 31 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 32 1 0.00 -0.00 0.01 0.15 -0.04 0.16 -0.16 0.02 -0.15 33 1 0.02 -0.00 0.00 -0.18 -0.09 -0.13 0.22 0.08 0.12 34 1 0.00 0.01 -0.00 -0.13 0.01 0.26 0.14 -0.00 -0.28 35 16 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 8 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 -0.01 -0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 0.32 0.46 0.30 -0.02 -0.04 -0.02 0.00 0.01 0.00 40 1 -0.38 0.16 0.55 0.03 -0.02 -0.04 -0.01 0.00 0.01 41 1 0.14 -0.24 -0.11 -0.01 0.01 0.01 0.00 -0.00 -0.00 42 1 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 43 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 45 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 46 8 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 -0.01 -0.00 0.00 0.00 -0.00 0.00 48 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 103 104 105 A A A Frequencies -- 1479.1427 1484.1516 1486.7626 Red. masses -- 1.0639 1.1113 1.0790 Frc consts -- 1.3714 1.4423 1.4052 IR Inten -- 16.4564 7.3287 10.1371 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.01 2 6 0.00 -0.00 -0.00 0.02 0.03 0.02 0.00 0.00 0.00 3 6 0.03 -0.00 -0.01 -0.06 -0.00 0.00 -0.02 0.00 0.01 4 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 5 6 -0.00 -0.03 -0.00 0.00 0.03 -0.00 0.00 -0.02 0.00 6 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.04 0.01 0.02 7 6 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.02 0.01 0.00 8 1 -0.03 0.01 -0.01 -0.08 -0.09 -0.06 -0.04 0.01 -0.01 9 1 -0.18 0.10 -0.06 0.40 -0.16 0.14 0.15 -0.08 0.05 10 1 -0.13 -0.05 0.16 0.25 0.11 -0.34 0.10 0.04 -0.14 11 1 0.04 0.04 0.02 0.26 0.18 0.11 0.07 0.07 0.04 12 1 0.01 -0.02 0.05 -0.04 -0.05 0.33 -0.01 -0.02 0.10 13 1 -0.04 0.18 0.12 0.05 -0.20 -0.13 -0.02 0.17 0.11 14 1 0.04 0.15 -0.15 -0.06 -0.17 0.15 0.01 0.13 -0.14 15 1 0.06 -0.07 -0.00 0.02 -0.03 -0.00 0.29 -0.23 0.04 16 1 0.05 0.03 -0.06 0.01 0.00 -0.03 0.20 0.09 -0.29 17 6 0.02 -0.00 -0.01 0.00 0.01 0.00 0.02 0.01 -0.00 18 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 19 1 -0.11 0.01 0.10 -0.12 0.01 0.13 0.17 -0.01 -0.15 20 1 -0.09 0.11 -0.05 -0.09 0.16 -0.04 0.13 -0.18 0.08 21 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.03 -0.02 22 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.00 23 1 0.08 0.02 0.03 0.04 0.01 0.02 0.06 0.02 0.03 24 1 -0.03 -0.04 -0.14 -0.01 -0.05 -0.14 0.04 0.10 0.35 25 1 -0.10 -0.12 0.01 -0.08 -0.14 0.02 0.15 0.34 -0.04 26 1 0.07 0.01 -0.11 -0.10 -0.16 -0.04 -0.03 -0.15 -0.14 27 1 -0.13 0.17 0.18 0.09 -0.11 0.04 -0.01 0.03 0.16 28 1 -0.26 -0.09 -0.00 -0.01 0.07 -0.07 -0.24 0.01 -0.08 29 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 0.01 0.07 0.02 0.01 0.06 0.02 0.01 0.00 -0.00 31 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.00 0.01 0.00 32 1 0.27 -0.01 0.21 0.10 0.01 0.06 -0.04 -0.07 0.04 33 1 -0.33 -0.09 -0.17 -0.13 -0.02 -0.06 0.08 -0.08 -0.03 34 1 -0.22 0.01 0.43 -0.08 -0.01 0.15 0.03 0.03 -0.05 35 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 39 1 0.03 0.02 0.03 0.01 0.01 0.01 0.04 0.05 0.04 40 1 -0.03 0.02 0.02 -0.01 0.01 0.01 -0.06 0.04 0.04 41 1 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.03 -0.01 -0.02 42 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.00 45 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 46 8 -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 0.01 0.00 -0.00 0.01 0.00 -0.00 48 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.00 -0.02 106 107 108 A A A Frequencies -- 1499.0018 1500.4904 1504.9281 Red. masses -- 1.0802 1.0860 1.0980 Frc consts -- 1.4301 1.4405 1.4651 IR Inten -- 7.2122 19.5250 2.6567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 0.01 0.01 2 6 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.00 0.01 3 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.01 4 6 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 5 6 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.02 -0.00 6 6 -0.03 0.01 0.02 0.04 -0.02 -0.02 -0.01 -0.00 0.01 7 6 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.04 -0.03 -0.01 8 1 -0.03 0.04 0.00 0.03 -0.05 -0.00 -0.07 0.01 -0.02 9 1 -0.01 0.00 -0.00 0.05 -0.03 0.02 -0.18 0.11 -0.06 10 1 -0.01 -0.00 0.01 0.04 0.02 -0.05 -0.14 -0.05 0.18 11 1 -0.07 -0.03 -0.03 0.10 0.05 0.04 -0.07 -0.02 -0.02 12 1 0.00 0.02 -0.07 -0.01 -0.03 0.10 0.01 0.02 -0.07 13 1 0.03 -0.04 -0.02 -0.05 0.10 0.06 0.05 -0.13 -0.08 14 1 -0.02 -0.03 0.03 0.04 0.08 -0.08 -0.03 -0.11 0.11 15 1 0.26 -0.20 0.04 -0.31 0.24 -0.05 0.11 -0.07 0.02 16 1 0.17 0.07 -0.26 -0.20 -0.07 0.33 0.08 0.03 -0.12 17 6 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.02 -0.01 18 6 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 19 1 0.14 0.00 -0.12 0.02 -0.01 -0.03 -0.30 0.02 0.30 20 1 0.10 -0.14 0.06 0.02 -0.02 0.01 -0.24 0.32 -0.15 21 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 22 6 0.03 -0.01 0.01 0.03 -0.00 0.01 0.01 -0.00 0.00 23 1 0.05 0.00 0.02 0.05 -0.00 0.02 0.05 0.01 0.02 24 1 -0.02 -0.05 -0.16 0.03 0.06 0.20 0.05 0.08 0.31 25 1 -0.09 -0.15 0.02 0.07 0.20 -0.02 0.14 0.29 -0.04 26 1 -0.02 0.06 0.10 0.04 -0.09 -0.18 -0.19 -0.21 0.05 27 1 0.04 -0.05 -0.11 -0.05 0.07 0.14 0.17 -0.21 0.08 28 1 0.16 0.01 0.04 -0.24 0.02 -0.09 0.06 0.05 -0.03 29 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.12 0.02 -0.02 -0.08 -0.00 -0.02 -0.01 0.03 0.01 31 6 0.02 -0.03 0.00 0.01 -0.03 0.01 0.00 -0.01 0.01 32 1 0.05 0.32 -0.31 -0.01 0.26 -0.28 -0.02 0.07 -0.09 33 1 -0.33 0.38 0.16 -0.24 0.31 0.14 -0.08 0.08 0.03 34 1 -0.09 -0.23 0.07 -0.05 -0.20 0.01 -0.01 -0.07 -0.01 35 16 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 8 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.01 0.01 40 1 -0.05 0.03 0.02 0.04 -0.02 -0.02 -0.02 0.01 0.01 41 1 0.03 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.00 42 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 43 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.05 -0.00 -0.01 0.06 0.00 0.01 -0.02 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 46 8 -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 0.01 0.00 -0.00 48 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 0.05 -0.00 -0.02 -0.06 0.00 0.02 0.02 -0.00 -0.01 109 110 111 A A A Frequencies -- 1510.4416 1518.3709 1655.3676 Red. masses -- 1.0812 1.0649 1.0802 Frc consts -- 1.4533 1.4464 1.7440 IR Inten -- 13.0881 6.4623 94.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 2 6 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 3 6 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.06 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 6 6 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 7 6 0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 8 1 -0.03 -0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 9 1 0.14 -0.08 0.04 0.11 -0.04 0.04 0.00 0.00 0.00 10 1 0.08 0.03 -0.12 0.07 0.03 -0.09 0.00 0.00 0.00 11 1 0.08 0.06 0.04 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 12 1 -0.01 -0.04 0.10 -0.00 0.01 -0.01 0.00 0.00 -0.00 13 1 -0.09 0.41 0.27 0.03 -0.18 -0.12 0.01 -0.01 -0.00 14 1 0.09 0.32 -0.31 -0.05 -0.15 0.13 -0.00 -0.00 0.01 15 1 -0.00 -0.01 -0.00 0.06 -0.07 -0.00 -0.00 0.01 0.00 16 1 -0.00 -0.03 -0.03 0.04 0.03 -0.06 -0.00 -0.00 0.01 17 6 -0.03 -0.01 -0.00 0.01 -0.03 -0.02 -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 1 -0.16 0.01 0.16 -0.12 0.01 0.11 -0.00 0.00 0.00 20 1 -0.13 0.18 -0.08 -0.10 0.13 -0.06 -0.00 0.00 -0.00 21 6 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 23 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 1 0.02 0.01 0.05 0.03 0.05 0.16 0.00 0.00 0.00 25 1 0.04 0.04 -0.01 0.08 0.15 -0.02 0.00 0.00 -0.00 26 1 0.02 0.20 0.22 0.29 0.44 0.08 0.02 0.03 0.00 27 1 0.05 -0.06 -0.29 -0.34 0.43 -0.02 -0.01 0.01 -0.01 28 1 0.37 0.00 0.12 -0.10 -0.28 0.22 0.01 -0.01 0.01 29 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.03 -0.01 -0.01 -0.04 -0.05 -0.04 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.01 0.02 -0.04 -0.02 0.03 -0.05 -0.00 0.00 -0.00 33 1 -0.01 0.04 0.02 -0.00 0.05 0.03 0.00 0.00 0.00 34 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.00 -0.00 -0.00 35 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -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 -0.01 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 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 44 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.12 -0.35 -0.62 46 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 0.05 47 1 -0.00 -0.01 0.00 -0.03 -0.00 0.01 0.63 0.21 -0.19 48 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1662.9522 2629.3333 3002.8981 Red. masses -- 1.0763 1.0379 1.0841 Frc consts -- 1.7537 4.2277 5.7597 IR Inten -- 204.6436 954.2468 31.9027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.07 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 8 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.34 -0.28 0.88 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.07 10 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.04 12 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 13 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.07 -0.06 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.03 16 1 0.05 -0.01 -0.10 0.00 0.00 -0.00 0.01 -0.01 0.01 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 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.02 20 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.05 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 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.05 24 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 27 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 28 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 29 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -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 16 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 38 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 40 1 -0.01 0.00 0.01 -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 0.13 0.91 -0.40 0.00 -0.00 -0.00 43 17 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.00 44 1 -0.14 0.65 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 46 8 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 8 0.05 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 49 1 -0.64 -0.00 0.34 0.00 -0.00 0.00 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3026.3115 3038.9733 3044.6364 Red. masses -- 1.0659 1.0631 1.0682 Frc consts -- 5.7519 5.7848 5.8340 IR Inten -- 42.7754 55.0326 55.3961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.01 -0.01 0.00 0.06 -0.01 -0.03 -0.01 -0.00 0.01 4 6 -0.01 0.00 -0.07 -0.01 -0.00 0.01 0.00 0.01 -0.02 5 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.02 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.02 -0.01 0.04 -0.01 -0.01 0.04 0.00 0.00 -0.01 9 1 -0.01 -0.01 0.02 -0.27 -0.24 0.62 0.05 0.04 -0.11 10 1 -0.11 0.08 -0.07 -0.45 0.36 -0.29 0.04 -0.04 0.03 11 1 -0.20 -0.31 0.76 0.03 0.04 -0.10 -0.05 -0.09 0.21 12 1 0.36 0.28 0.04 0.04 0.02 0.00 0.02 0.01 0.00 13 1 -0.01 -0.01 0.03 0.02 0.03 -0.05 0.11 0.20 -0.33 14 1 0.06 -0.15 -0.16 -0.04 0.11 0.12 -0.23 0.55 0.59 15 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.06 0.07 -0.14 16 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.10 -0.09 0.06 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 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 20 1 -0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.02 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.04 0.03 -0.02 0.04 -0.03 0.02 27 1 0.00 0.00 0.00 0.05 0.04 0.00 -0.05 -0.04 -0.00 28 1 0.00 -0.00 -0.00 0.01 -0.04 -0.03 -0.01 0.04 0.04 29 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 -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 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 38 6 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 17 -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 8 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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3053.3149 3056.0338 3058.9528 Red. masses -- 1.0639 1.0463 1.0768 Frc consts -- 5.8438 5.7575 5.9366 IR Inten -- 37.4805 27.1560 16.6616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 6 6 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.03 -0.01 0.03 7 6 0.05 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 8 1 -0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 9 1 -0.01 -0.00 0.01 -0.02 -0.02 0.04 -0.01 -0.00 0.01 10 1 -0.01 0.01 -0.00 -0.06 0.05 -0.04 -0.00 0.00 -0.00 11 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 13 1 -0.00 -0.01 0.01 0.01 0.03 -0.04 -0.03 -0.06 0.10 14 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.03 -0.07 -0.07 15 1 0.02 0.02 -0.05 -0.09 -0.10 0.21 0.20 0.22 -0.46 16 1 0.02 -0.02 0.01 -0.11 0.08 -0.06 0.20 -0.16 0.12 17 6 -0.00 -0.00 0.01 0.00 0.01 -0.05 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.06 19 1 -0.16 0.34 -0.24 0.01 -0.01 0.01 0.04 -0.09 0.06 20 1 -0.39 -0.11 0.52 0.02 0.01 -0.03 0.10 0.03 -0.13 21 6 0.01 0.02 0.03 0.00 0.01 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 1 -0.04 -0.03 0.12 -0.06 -0.04 0.18 -0.24 -0.17 0.67 24 1 -0.09 -0.23 0.10 -0.04 -0.09 0.04 0.02 0.04 -0.02 25 1 -0.01 -0.02 -0.49 -0.01 -0.01 -0.23 -0.00 -0.00 -0.07 26 1 -0.06 0.04 -0.03 0.41 -0.29 0.20 0.01 -0.00 0.00 27 1 0.05 0.04 0.00 -0.31 -0.24 -0.03 0.00 0.00 -0.00 28 1 0.02 -0.07 -0.06 -0.13 0.43 0.38 -0.00 0.01 0.01 29 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.02 0.02 -0.05 0.02 0.03 -0.06 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.02 0.03 0.03 -0.02 0.02 0.02 -0.01 0.01 0.01 33 1 0.01 0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 34 1 0.03 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.00 0.01 35 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 6 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 -0.01 0.00 0.01 40 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 42 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 43 17 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 8 -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 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 121 122 123 A A A Frequencies -- 3062.5258 3064.6815 3066.9726 Red. masses -- 1.0704 1.0541 1.0476 Frc consts -- 5.9152 5.8333 5.8056 IR Inten -- 38.3717 24.5445 42.9432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.04 0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.01 8 1 -0.02 -0.02 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.02 0.01 -0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.02 10 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 11 1 -0.01 -0.02 0.04 0.01 0.01 -0.02 0.00 0.01 -0.02 12 1 -0.03 -0.02 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 13 1 0.04 0.07 -0.11 -0.01 -0.01 0.02 -0.00 -0.01 0.01 14 1 -0.03 0.07 0.08 0.01 -0.02 -0.02 0.01 -0.01 -0.01 15 1 -0.22 -0.24 0.50 0.03 0.03 -0.07 0.02 0.02 -0.04 16 1 -0.23 0.18 -0.13 0.02 -0.02 0.01 0.01 -0.01 0.01 17 6 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 18 6 0.02 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.10 0.21 -0.14 -0.06 0.13 -0.09 20 1 0.00 0.00 -0.00 -0.23 -0.06 0.30 -0.15 -0.04 0.19 21 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 -0.20 -0.14 0.55 -0.02 -0.02 0.07 -0.01 -0.01 0.03 24 1 0.05 0.11 -0.05 0.11 0.26 -0.11 0.10 0.23 -0.10 25 1 0.00 0.00 0.09 0.01 0.02 0.49 0.01 0.02 0.43 26 1 -0.15 0.11 -0.07 0.11 -0.08 0.05 0.06 -0.05 0.03 27 1 0.11 0.08 0.01 -0.08 -0.06 -0.01 -0.04 -0.03 -0.00 28 1 0.05 -0.16 -0.14 -0.03 0.10 0.09 -0.02 0.05 0.05 29 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 0.02 0.02 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.01 31 6 0.00 0.00 0.00 0.02 0.03 0.01 -0.02 -0.03 -0.01 32 1 0.01 -0.01 -0.01 0.19 -0.21 -0.23 -0.24 0.27 0.28 33 1 -0.00 -0.01 0.01 -0.07 -0.17 0.28 0.10 0.22 -0.37 34 1 -0.01 0.00 -0.00 -0.31 0.10 -0.16 0.40 -0.13 0.21 35 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 40 1 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 -0.00 0.02 -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 17 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 8 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3071.0655 3085.7583 3092.7125 Red. masses -- 1.0307 1.1013 1.1051 Frc consts -- 5.7275 6.1785 6.2275 IR Inten -- 8.9154 55.8886 60.8692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 3 6 -0.00 0.00 -0.00 -0.02 0.03 -0.04 -0.01 0.04 -0.06 4 6 -0.00 -0.00 0.00 -0.05 -0.04 0.01 0.04 0.04 -0.02 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.02 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 -0.02 -0.01 0.04 -0.02 -0.02 0.05 9 1 -0.00 -0.00 0.00 -0.14 -0.12 0.31 -0.22 -0.18 0.48 10 1 0.00 -0.00 0.00 0.37 -0.30 0.23 0.36 -0.29 0.22 11 1 0.00 0.00 -0.00 0.06 0.09 -0.23 -0.07 -0.12 0.30 12 1 0.00 0.00 0.00 0.55 0.42 0.09 -0.41 -0.31 -0.06 13 1 -0.00 -0.00 0.01 -0.02 -0.04 0.06 0.04 0.08 -0.13 14 1 -0.00 0.00 0.00 -0.03 0.09 0.09 0.03 -0.08 -0.08 15 1 0.02 0.02 -0.04 -0.02 -0.02 0.05 0.01 0.01 -0.02 16 1 0.00 -0.00 0.00 -0.03 0.02 -0.01 0.02 -0.02 0.01 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 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 20 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 26 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 27 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 0.01 0.00 28 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 29 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -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 0.00 -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 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 38 6 -0.02 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 0.43 0.01 -0.41 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 -0.38 -0.46 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 0.21 -0.01 0.49 -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 17 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 8 -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 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 127 128 129 A A A Frequencies -- 3109.7805 3112.1216 3125.4214 Red. masses -- 1.1068 1.0989 1.0933 Frc consts -- 6.3066 6.2710 6.2921 IR Inten -- 11.1799 31.1703 10.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.03 0.01 -0.08 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.00 -0.00 0.00 7 6 -0.00 -0.05 0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.02 8 1 0.02 0.02 -0.06 -0.00 -0.00 0.01 0.01 0.00 -0.01 9 1 0.01 0.01 -0.01 -0.02 -0.01 0.03 -0.00 -0.00 0.00 10 1 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.03 -0.06 0.15 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.13 -0.09 -0.02 -0.00 -0.00 -0.00 13 1 -0.01 -0.01 0.02 -0.21 -0.43 0.65 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.10 0.25 0.26 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.03 0.03 -0.07 0.01 0.01 -0.03 16 1 0.00 -0.00 0.00 -0.26 0.20 -0.14 -0.04 0.03 -0.02 17 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.02 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.26 0.55 -0.37 0.00 -0.01 0.00 -0.08 0.16 -0.11 20 1 0.29 0.07 -0.37 -0.00 -0.00 0.00 0.08 0.02 -0.10 21 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 -0.01 -0.03 0.03 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.06 23 1 -0.02 -0.01 0.05 0.00 0.00 -0.00 -0.01 -0.01 0.04 24 1 -0.16 -0.38 0.15 0.01 0.01 -0.01 0.13 0.31 -0.12 25 1 0.01 0.01 0.24 -0.00 -0.00 -0.01 -0.01 -0.01 -0.21 26 1 -0.01 0.01 -0.01 0.04 -0.03 0.02 -0.12 0.09 -0.06 27 1 0.01 0.00 0.00 0.06 0.04 0.00 -0.02 -0.02 -0.00 28 1 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.04 0.13 0.11 29 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.24 -0.34 0.72 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.03 33 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.05 -0.09 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.02 35 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 -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 -0.01 -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 -0.01 -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 17 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 8 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 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 49 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 130 131 132 A A A Frequencies -- 3126.6817 3127.4924 3139.5396 Red. masses -- 1.1005 1.1000 1.1021 Frc consts -- 6.3386 6.3392 6.4001 IR Inten -- 12.2333 98.6624 19.2235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 6 6 -0.03 0.05 -0.05 0.02 -0.03 0.03 -0.00 0.00 -0.00 7 6 -0.00 -0.01 0.02 -0.00 -0.02 0.03 -0.00 -0.00 0.01 8 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 -0.01 9 1 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 -0.00 0.00 12 1 -0.03 -0.02 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 13 1 -0.08 -0.15 0.22 0.05 0.09 -0.14 -0.00 -0.00 -0.00 14 1 -0.02 0.05 0.06 0.01 -0.04 -0.04 -0.00 0.00 0.00 15 1 -0.15 -0.16 0.34 0.09 0.09 -0.19 -0.01 -0.01 0.02 16 1 0.52 -0.39 0.27 -0.28 0.21 -0.15 0.04 -0.03 0.02 17 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.05 0.07 0.01 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 1 -0.07 0.14 -0.09 -0.11 0.23 -0.16 -0.02 0.04 -0.03 20 1 0.07 0.02 -0.09 0.13 0.03 -0.17 0.03 0.01 -0.04 21 6 -0.01 -0.02 0.03 -0.02 -0.04 0.04 -0.00 -0.00 0.01 22 6 -0.00 -0.01 0.01 -0.01 -0.02 0.03 0.01 0.01 -0.02 23 1 0.02 0.01 -0.05 0.04 0.03 -0.11 -0.00 -0.00 0.01 24 1 0.12 0.29 -0.12 0.19 0.47 -0.19 0.02 0.05 -0.02 25 1 -0.01 -0.01 -0.19 -0.01 -0.02 -0.32 -0.00 -0.00 -0.05 26 1 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.54 -0.38 0.27 27 1 0.03 0.02 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 28 1 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.14 -0.47 -0.43 29 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.06 0.08 -0.18 0.12 0.18 -0.38 -0.06 -0.09 0.19 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 32 1 -0.01 0.01 0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 33 1 -0.01 -0.02 0.03 -0.02 -0.04 0.06 0.01 0.02 -0.03 34 1 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 35 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 0.01 0.00 -0.01 -0.01 -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 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 43 17 -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 8 -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 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3162.4020 3164.4754 3174.1657 Red. masses -- 1.1009 1.1050 1.1062 Frc consts -- 6.4868 6.5198 6.5665 IR Inten -- 16.9764 11.4463 13.6454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.02 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.03 0.05 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.07 -0.05 -0.03 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.01 -0.00 0.01 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 0.01 -0.01 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 24 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 25 1 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.02 26 1 0.22 -0.17 0.11 -0.01 0.01 -0.00 0.01 -0.01 0.01 27 1 0.70 0.54 0.06 -0.02 -0.02 -0.00 0.01 0.01 0.00 28 1 -0.08 0.23 0.20 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 29 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.01 -0.01 0.03 0.01 0.01 -0.01 -0.05 -0.07 0.14 31 6 -0.00 0.00 0.00 -0.08 0.05 0.01 0.00 0.03 -0.09 32 1 0.02 -0.02 -0.02 0.37 -0.42 -0.44 -0.20 0.23 0.23 33 1 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.18 -0.42 0.68 34 1 0.01 -0.00 0.01 0.59 -0.18 0.32 0.34 -0.10 0.17 35 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 -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 17 -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 8 -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 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 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 -- 3196.1023 3216.9340 3663.5251 Red. masses -- 1.1092 1.1126 1.0550 Frc consts -- 6.6759 6.7839 8.3429 IR Inten -- 19.0356 17.4131 228.1233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.01 0.01 -0.00 -0.01 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 29 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 -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 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 38 6 -0.07 -0.04 0.05 -0.04 -0.03 -0.08 -0.00 -0.00 -0.00 39 1 0.55 0.01 -0.53 -0.16 -0.01 0.15 0.00 -0.00 0.00 40 1 0.38 0.47 0.10 0.32 0.39 0.08 0.01 0.01 0.01 41 1 -0.07 0.00 -0.16 0.33 -0.01 0.76 0.00 -0.00 0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 17 -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 -0.23 -0.10 0.12 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 8 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.01 49 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.03 0.96 -0.02 139 140 141 A A A Frequencies -- 3708.9451 3811.3917 3826.6370 Red. masses -- 1.0488 1.0796 1.0733 Frc consts -- 8.5009 9.2398 9.2601 IR Inten -- 77.8468 128.2248 105.4094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 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 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 37 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 38 6 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 17 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 0.82 0.26 -0.43 45 1 0.76 0.38 -0.02 0.46 0.21 -0.04 0.00 0.00 0.00 46 8 -0.04 -0.01 0.03 -0.03 -0.04 -0.04 -0.00 -0.00 -0.00 47 1 -0.06 -0.30 -0.41 0.06 0.49 0.70 0.00 0.00 0.00 48 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.03 49 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.27 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 6 and mass 12.00000 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 17 and mass 34.96885 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 8 and mass 15.99491 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 8 and mass 15.99491 Atom 49 has atomic number 1 and mass 1.00783 Molecular mass: 332.14242 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5932.692368038.298879962.88788 X 0.99991 -0.00888 0.01039 Y 0.00825 0.99821 0.05918 Z -0.01090 -0.05909 0.99819 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01460 0.01078 0.00869 Rotational constants (GHZ): 0.30420 0.22452 0.18115 Zero-point vibrational energy 1111504.6 (Joules/Mol) 265.65597 (Kcal/Mol) Warning -- explicit consideration of 44 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.03 44.73 69.80 78.13 94.56 (Kelvin) 110.55 122.91 135.72 142.64 154.08 167.43 176.72 184.68 201.20 236.86 241.91 248.44 284.63 295.88 329.07 349.75 377.26 405.98 411.32 423.03 452.14 467.27 475.44 487.24 503.72 521.77 530.25 570.68 579.81 628.96 646.41 672.90 700.11 721.36 733.80 747.25 797.97 827.85 864.97 900.52 909.14 942.83 986.88 1053.45 1145.46 1178.08 1229.51 1240.13 1251.66 1277.89 1310.57 1369.09 1383.67 1410.09 1430.85 1441.52 1451.62 1459.96 1483.67 1516.35 1522.37 1558.77 1583.93 1606.99 1616.01 1629.37 1660.62 1673.55 1718.70 1720.14 1727.04 1753.74 1800.59 1823.96 1837.93 1870.21 1885.76 1900.87 1910.57 1936.77 1958.74 1965.37 1969.08 1975.70 1992.30 2001.18 2005.03 2010.12 2033.29 2053.07 2056.59 2064.79 2076.00 2086.84 2105.51 2120.01 2123.34 2128.16 2135.36 2139.12 2156.73 2158.87 2165.26 2173.19 2184.60 2381.70 2392.62 3783.02 4320.50 4354.19 4372.40 4380.55 4393.04 4396.95 4401.15 4406.29 4409.39 4412.69 4418.58 4439.72 4449.72 4474.28 4477.65 4496.78 4498.60 4499.76 4517.10 4549.99 4552.97 4566.92 4598.48 4628.45 5271.00 5336.34 5483.74 5505.68 Zero-point correction= 0.423350 (Hartree/Particle) Thermal correction to Energy= 0.449993 Thermal correction to Enthalpy= 0.450937 Thermal correction to Gibbs Free Energy= 0.366713 Sum of electronic and zero-point Energies= -1745.656554 Sum of electronic and thermal Energies= -1745.629911 Sum of electronic and thermal Enthalpies= -1745.628967 Sum of electronic and thermal Free Energies= -1745.713191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 282.375 97.811 177.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.296 Rotational 0.889 2.981 34.518 Vibrational 280.597 91.850 99.451 Vibration 1 0.593 1.986 6.549 Vibration 2 0.594 1.983 5.759 Vibration 3 0.595 1.978 4.877 Vibration 4 0.596 1.976 4.654 Vibration 5 0.597 1.971 4.278 Vibration 6 0.599 1.965 3.970 Vibration 7 0.601 1.959 3.762 Vibration 8 0.603 1.953 3.568 Vibration 9 0.604 1.950 3.471 Vibration 10 0.606 1.944 3.321 Vibration 11 0.608 1.936 3.160 Vibration 12 0.610 1.930 3.055 Vibration 13 0.611 1.925 2.971 Vibration 14 0.615 1.913 2.806 Vibration 15 0.623 1.886 2.496 Vibration 16 0.625 1.882 2.456 Vibration 17 0.626 1.876 2.406 Vibration 18 0.637 1.843 2.153 Vibration 19 0.640 1.832 2.082 Vibration 20 0.651 1.797 1.889 Vibration 21 0.659 1.774 1.780 Vibration 22 0.670 1.742 1.647 Vibration 23 0.681 1.707 1.520 Vibration 24 0.684 1.700 1.498 Vibration 25 0.689 1.685 1.451 Vibration 26 0.702 1.646 1.340 Vibration 27 0.709 1.626 1.286 Vibration 28 0.713 1.615 1.258 Vibration 29 0.719 1.598 1.219 Vibration 30 0.727 1.575 1.166 Vibration 31 0.737 1.549 1.111 Vibration 32 0.741 1.537 1.086 Vibration 33 0.763 1.477 0.975 Vibration 34 0.768 1.464 0.952 Vibration 35 0.797 1.389 0.836 Vibration 36 0.808 1.362 0.798 Vibration 37 0.825 1.322 0.744 Vibration 38 0.843 1.280 0.692 Vibration 39 0.857 1.247 0.655 Vibration 40 0.865 1.228 0.634 Vibration 41 0.874 1.207 0.611 Vibration 42 0.910 1.130 0.535 Vibration 43 0.932 1.085 0.494 Vibration 44 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.210827-168 -168.676074 -388.391013 Total V=0 0.112491D+27 26.051118 59.984917 Vib (Bot) 0.113564-183 -183.944760 -423.548463 Vib (Bot) 1 0.992330D+01 0.996656 2.294885 Vib (Bot) 2 0.666002D+01 0.823475 1.896122 Vib (Bot) 3 0.426153D+01 0.629565 1.449627 Vib (Bot) 4 0.380506D+01 0.580361 1.336331 Vib (Bot) 5 0.313981D+01 0.496903 1.144161 Vib (Bot) 6 0.268148D+01 0.428374 0.986367 Vib (Bot) 7 0.240857D+01 0.381760 0.879034 Vib (Bot) 8 0.217797D+01 0.338051 0.778392 Vib (Bot) 9 0.207041D+01 0.316056 0.727747 Vib (Bot) 10 0.191369D+01 0.281873 0.649036 Vib (Bot) 11 0.175754D+01 0.244906 0.563916 Vib (Bot) 12 0.166267D+01 0.220805 0.508423 Vib (Bot) 13 0.158890D+01 0.201098 0.463045 Vib (Bot) 14 0.145410D+01 0.162594 0.374387 Vib (Bot) 15 0.122625D+01 0.088578 0.203958 Vib (Bot) 16 0.119933D+01 0.078940 0.181765 Vib (Bot) 17 0.116607D+01 0.066725 0.153640 Vib (Bot) 18 0.100877D+01 0.003792 0.008732 Vib (Bot) 19 0.967484D+00 -0.014356 -0.033057 Vib (Bot) 20 0.861633D+00 -0.064678 -0.148926 Vib (Bot) 21 0.805486D+00 -0.093942 -0.216309 Vib (Bot) 22 0.739938D+00 -0.130805 -0.301189 Vib (Bot) 23 0.680585D+00 -0.167118 -0.384803 Vib (Bot) 24 0.670409D+00 -0.173660 -0.399867 Vib (Bot) 25 0.648972D+00 -0.187774 -0.432366 Vib (Bot) 26 0.600223D+00 -0.221687 -0.510454 Vib (Bot) 27 0.577159D+00 -0.238704 -0.549637 Vib (Bot) 28 0.565279D+00 -0.247737 -0.570436 Vib (Bot) 29 0.548775D+00 -0.260606 -0.600067 Vib (Bot) 30 0.526947D+00 -0.278233 -0.640655 Vib (Bot) 31 0.504528D+00 -0.297115 -0.684132 Vib (Bot) 32 0.494489D+00 -0.305843 -0.704230 Vib (Bot) 33 0.450467D+00 -0.346337 -0.797470 Vib (Bot) 34 0.441315D+00 -0.355251 -0.817996 Vib (Bot) 35 0.396346D+00 -0.401925 -0.925467 Vib (Bot) 36 0.381916D+00 -0.418032 -0.962555 Vib (Bot) 37 0.361357D+00 -0.442064 -1.017889 Vib (Bot) 38 0.341751D+00 -0.466290 -1.073672 Vib (Bot) 39 0.327405D+00 -0.484914 -1.116556 Vib (Bot) 40 0.319374D+00 -0.495700 -1.141392 Vib (Bot) 41 0.310974D+00 -0.507276 -1.168047 Vib (Bot) 42 0.281702D+00 -0.550211 -1.266907 Vib (Bot) 43 0.266059D+00 -0.575022 -1.324036 Vib (Bot) 44 0.248073D+00 -0.605421 -1.394033 Vib (V=0) 0.605943D+11 10.782432 24.827467 Vib (V=0) 1 0.104359D+02 1.018529 2.345250 Vib (V=0) 2 0.717876D+01 0.856049 1.971126 Vib (V=0) 3 0.479076D+01 0.680404 1.566689 Vib (V=0) 4 0.433777D+01 0.637266 1.467360 Vib (V=0) 5 0.367937D+01 0.565773 1.302741 Vib (V=0) 6 0.322769D+01 0.508892 1.171768 Vib (V=0) 7 0.295992D+01 0.471280 1.085163 Vib (V=0) 8 0.273462D+01 0.436897 1.005994 Vib (V=0) 9 0.262993D+01 0.419944 0.966957 Vib (V=0) 10 0.247793D+01 0.394090 0.907425 Vib (V=0) 11 0.232728D+01 0.366849 0.844700 Vib (V=0) 12 0.223622D+01 0.349515 0.804787 Vib (V=0) 13 0.216572D+01 0.335602 0.772752 Vib (V=0) 14 0.203766D+01 0.309132 0.711803 Vib (V=0) 15 0.182427D+01 0.261088 0.601178 Vib (V=0) 16 0.179938D+01 0.255124 0.587444 Vib (V=0) 17 0.176875D+01 0.247666 0.570272 Vib (V=0) 18 0.162588D+01 0.211090 0.486052 Vib (V=0) 19 0.158905D+01 0.201137 0.463135 Vib (V=0) 20 0.149620D+01 0.174989 0.402928 Vib (V=0) 21 0.144805D+01 0.160785 0.370221 Vib (V=0) 22 0.139303D+01 0.143962 0.331484 Vib (V=0) 23 0.134451D+01 0.128564 0.296029 Vib (V=0) 24 0.133633D+01 0.125914 0.289927 Vib (V=0) 25 0.131925D+01 0.120326 0.277061 Vib (V=0) 26 0.128120D+01 0.107616 0.247794 Vib (V=0) 27 0.126362D+01 0.101616 0.233979 Vib (V=0) 28 0.125468D+01 0.098533 0.226880 Vib (V=0) 29 0.124240D+01 0.094261 0.217043 Vib (V=0) 30 0.122641D+01 0.088636 0.204092 Vib (V=0) 31 0.121032D+01 0.082899 0.190881 Vib (V=0) 32 0.120322D+01 0.080345 0.185002 Vib (V=0) 33 0.117299D+01 0.069296 0.159559 Vib (V=0) 34 0.116690D+01 0.067035 0.154353 Vib (V=0) 35 0.113804D+01 0.056156 0.129304 Vib (V=0) 36 0.112917D+01 0.052761 0.121486 Vib (V=0) 37 0.111691D+01 0.048018 0.110567 Vib (V=0) 38 0.110564D+01 0.043612 0.100420 Vib (V=0) 39 0.109766D+01 0.040467 0.093178 Vib (V=0) 40 0.109330D+01 0.038738 0.089197 Vib (V=0) 41 0.108882D+01 0.036955 0.085091 Vib (V=0) 42 0.107390D+01 0.030962 0.071292 Vib (V=0) 43 0.106638D+01 0.027912 0.064271 Vib (V=0) 44 0.105816D+01 0.024550 0.056530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.237925D+09 8.376440 19.287467 Rotational 0.780272D+07 6.892246 15.869983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001462 -0.000009715 0.000112054 2 6 0.000048274 -0.000039637 -0.000005856 3 6 0.000048091 -0.000025610 -0.000041061 4 6 -0.000003730 0.000022039 0.000044620 5 6 -0.000004785 0.000031970 0.000055687 6 6 0.000004641 -0.000050168 -0.000143783 7 6 0.000038599 0.000046649 0.000061587 8 1 0.000004370 0.000033445 -0.000009415 9 1 -0.000045230 0.000030178 0.000083258 10 1 -0.000093222 0.000000614 -0.000028011 11 1 -0.000023603 -0.000012797 -0.000028258 12 1 -0.000054623 -0.000003310 0.000003086 13 1 -0.000021083 -0.000004516 0.000003228 14 1 -0.000033703 0.000030972 0.000030995 15 1 0.000051991 0.000015289 -0.000003535 16 1 0.000014854 0.000003736 -0.000014535 17 6 0.000018785 0.000035965 -0.000012000 18 6 0.000012305 0.000011870 0.000000899 19 1 0.000012648 -0.000005313 -0.000007300 20 1 0.000016851 0.000018088 -0.000030581 21 6 0.000008038 0.000020572 0.000000599 22 6 0.000017183 0.000008959 0.000017270 23 1 -0.000000318 -0.000003410 -0.000004284 24 1 0.000003875 -0.000007380 -0.000005897 25 1 -0.000003864 0.000002556 -0.000022381 26 1 0.000004521 -0.000014575 -0.000016276 27 1 -0.000033719 -0.000022249 -0.000002742 28 1 0.000005105 0.000019680 0.000001610 29 8 0.000002564 -0.000000858 0.000014579 30 1 0.000012342 -0.000000226 -0.000019474 31 6 0.000013055 -0.000030637 -0.000009956 32 1 -0.000001769 -0.000003350 0.000012000 33 1 -0.000009807 -0.000003188 0.000022816 34 1 -0.000003732 -0.000020298 -0.000009895 35 16 -0.000005087 -0.000001314 -0.000012604 36 8 -0.000018197 -0.000011362 -0.000005104 37 8 0.000001501 -0.000009050 0.000029589 38 6 0.000015500 0.000012038 0.000003399 39 1 0.000008644 0.000017066 -0.000009771 40 1 0.000023685 -0.000004656 -0.000000342 41 1 0.000028926 0.000021557 0.000007202 42 1 -0.000016541 -0.000090850 0.000025292 43 17 -0.000026049 0.000080693 0.000004704 44 1 0.000250835 0.000073212 -0.000037082 45 1 -0.000026057 -0.000029736 -0.000000377 46 8 -0.000015394 0.000008322 0.000007072 47 1 -0.000021045 -0.000006397 -0.000017213 48 8 -0.000228602 -0.000125415 -0.000094569 49 1 0.000024438 -0.000009451 0.000050758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250835 RMS 0.000043288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00007 0.00028 0.00045 0.00055 0.00103 Eigenvalues --- 0.00119 0.00149 0.00181 0.00186 0.00199 Eigenvalues --- 0.00229 0.00258 0.00274 0.00279 0.00310 Eigenvalues --- 0.00340 0.00375 0.00396 0.00452 0.00513 Eigenvalues --- 0.00574 0.00610 0.00677 0.00728 0.00843 Eigenvalues --- 0.00967 0.00972 0.01051 0.01114 0.01226 Eigenvalues --- 0.01284 0.01450 0.01525 0.01682 0.01765 Eigenvalues --- 0.01926 0.02254 0.02373 0.02616 0.02719 Eigenvalues --- 0.03016 0.03411 0.03838 0.04012 0.04255 Eigenvalues --- 0.04567 0.04636 0.04855 0.04918 0.05045 Eigenvalues --- 0.05156 0.05259 0.05465 0.05564 0.05781 Eigenvalues --- 0.05810 0.06163 0.06313 0.06429 0.06547 Eigenvalues --- 0.06765 0.06808 0.06916 0.07438 0.08038 Eigenvalues --- 0.08343 0.08665 0.09613 0.09996 0.10207 Eigenvalues --- 0.10570 0.10841 0.10968 0.11304 0.11680 Eigenvalues --- 0.11824 0.12498 0.13356 0.14162 0.14874 Eigenvalues --- 0.15268 0.15760 0.16191 0.16367 0.16624 Eigenvalues --- 0.16904 0.17736 0.17957 0.18741 0.19146 Eigenvalues --- 0.20532 0.21916 0.22137 0.25033 0.26754 Eigenvalues --- 0.29713 0.31397 0.35735 0.37457 0.40255 Eigenvalues --- 0.43470 0.44804 0.45654 0.49987 0.52800 Eigenvalues --- 0.52979 0.53715 0.57450 0.63955 0.64250 Eigenvalues --- 0.67544 0.69567 0.70967 0.73295 0.74746 Eigenvalues --- 0.75916 0.76755 0.78835 0.79663 0.80908 Eigenvalues --- 0.81798 0.82769 0.83372 0.84999 0.85817 Eigenvalues --- 0.86444 0.86595 0.86975 0.87202 0.87962 Eigenvalues --- 0.88083 0.88885 0.89946 0.90774 0.93025 Eigenvalues --- 0.95123 0.97033 1.11205 1.12214 1.15559 Eigenvalues --- 1.64171 Quadratic step=9.401D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.826D-04. Angle between NR and scaled steps= 20.00 degrees. Angle between quadratic step and forces= 74.23 degrees. Linear search not attempted -- first point. B after Tr= -0.002469 -0.000226 -0.005209 Rot= 1.000000 0.000368 0.000400 -0.000040 Ang= 0.06 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.68831 -0.00000 0.00000 0.00084 -0.00141 2.68690 Y1 -1.06334 -0.00001 0.00000 0.00140 0.00128 -1.06207 Z1 -0.16064 0.00011 0.00000 0.00197 -0.00031 -0.16095 X2 4.86158 0.00005 0.00000 0.00542 0.00231 4.86389 Y2 -2.59360 -0.00004 0.00000 0.00272 0.00367 -2.58993 Z2 1.05741 -0.00001 0.00000 -0.00419 -0.00359 1.05382 X3 7.21826 0.00005 0.00000 0.00385 0.00021 7.21848 Y3 -1.02313 -0.00003 0.00000 0.00459 0.00610 -1.01703 Z3 1.56735 -0.00004 0.00000 -0.00465 -0.00333 1.56402 X4 6.52887 -0.00000 0.00000 0.00272 -0.00248 6.52639 Y4 1.20431 0.00002 0.00000 -0.00144 0.00129 1.20560 Z4 3.29543 0.00004 0.00000 0.00209 0.00122 3.29665 X5 4.26986 -0.00000 0.00000 0.00103 -0.00352 4.26634 Y5 2.73710 0.00003 0.00000 -0.00171 0.00013 2.73723 Z5 2.31915 0.00006 0.00000 0.00616 0.00236 2.32150 X6 1.98123 0.00000 0.00000 0.00053 -0.00336 1.97787 Y6 1.07654 -0.00005 0.00000 -0.00170 -0.00053 1.07601 Z6 1.66245 -0.00014 0.00000 0.00563 0.00121 1.66366 X7 5.06038 0.00004 0.00000 0.00670 0.00509 5.06546 Y7 -4.97738 0.00005 0.00000 0.00587 0.00564 -4.97174 Z7 -0.56594 0.00006 0.00000 -0.00792 -0.00541 -0.57135 X8 4.13607 0.00000 0.00000 0.00919 0.00463 4.14070 Y8 -3.19528 0.00003 0.00000 -0.00127 0.00100 -3.19428 Z8 2.92762 -0.00001 0.00000 -0.00403 -0.00357 2.92405 X9 8.04000 -0.00005 0.00000 -0.00051 -0.00277 8.03723 Y9 -0.33381 0.00003 0.00000 0.01154 0.01180 -0.32201 Z9 -0.22501 0.00008 0.00000 -0.00370 -0.00224 -0.22724 X10 8.68543 -0.00009 0.00000 0.00635 0.00208 8.68750 Y10 -2.19740 0.00000 0.00000 0.00371 0.00601 -2.19139 Z10 2.47703 -0.00003 0.00000 -0.01034 -0.00698 2.47005 X11 6.05521 -0.00002 0.00000 0.00322 -0.00344 6.05178 Y11 0.44505 -0.00001 0.00000 -0.00752 -0.00344 0.44161 Z11 5.18552 -0.00003 0.00000 -0.00028 -0.00097 5.18455 X12 8.17525 -0.00005 0.00000 0.00097 -0.00455 8.17070 Y12 2.45910 -0.00000 0.00000 -0.00007 0.00299 2.46209 Z12 3.55583 0.00000 0.00000 0.00544 0.00496 3.56079 X13 4.82250 -0.00002 0.00000 -0.00209 -0.00539 4.81712 Y13 3.84382 -0.00000 0.00000 0.00165 0.00229 3.84612 Z13 0.64194 0.00000 0.00000 0.00737 0.00319 0.64513 X14 3.70970 -0.00003 0.00000 0.00726 0.00143 3.71113 Y14 4.12999 0.00003 0.00000 -0.00257 0.00029 4.13028 Z14 3.77124 0.00003 0.00000 0.01016 0.00488 3.77612 X15 1.21466 0.00005 0.00000 0.00645 0.00123 1.21589 Y15 0.23199 0.00002 0.00000 -0.00771 -0.00532 0.22667 Z15 3.41005 -0.00000 0.00000 0.00569 0.00129 3.41134 X16 0.46704 0.00001 0.00000 -0.00241 -0.00576 0.46128 Y16 2.25716 0.00000 0.00000 0.00068 0.00113 2.25829 Z16 0.85376 -0.00001 0.00000 0.01495 0.00845 0.86221 X17 3.42761 0.00002 0.00000 -0.00546 -0.00573 3.42188 Y17 0.01917 0.00004 0.00000 0.00451 0.00253 0.02171 Z17 -2.75498 -0.00001 0.00000 0.00146 -0.00102 -2.75600 X18 0.71387 0.00001 0.00000 0.00360 0.00176 0.71563 Y18 -3.21164 0.00001 0.00000 -0.00139 -0.00190 -3.21354 Z18 -0.47348 0.00000 0.00000 0.00385 0.00158 -0.47190 X19 5.84372 0.00001 0.00000 0.01369 0.01136 5.85508 Y19 -6.58036 -0.00001 0.00000 0.00598 0.00660 -6.57376 Z19 0.50748 -0.00001 0.00000 -0.01282 -0.00850 0.49899 X20 6.32693 0.00002 0.00000 0.00112 0.00079 6.32772 Y20 -4.65920 0.00002 0.00000 0.01142 0.01009 -4.64911 Z20 -2.19160 -0.00003 0.00000 -0.01129 -0.00801 -2.19961 X21 2.31544 0.00001 0.00000 0.00510 0.00424 2.31968 Y21 -5.47097 0.00002 0.00000 0.00127 0.00016 -5.47081 Z21 -1.45716 0.00000 0.00000 -0.00028 0.00040 -1.45676 X22 -1.58225 0.00002 0.00000 0.00077 0.00024 -1.58202 Y22 -2.71496 0.00001 0.00000 -0.00607 -0.00800 -2.72296 Z22 -2.14437 0.00002 0.00000 0.00660 0.00214 -2.14224 X23 0.00603 -0.00000 0.00000 0.00650 0.00318 0.00921 Y23 -3.69602 -0.00000 0.00000 -0.00240 -0.00157 -3.69758 Z23 1.42967 -0.00000 0.00000 0.00465 0.00217 1.43184 X24 1.56264 0.00000 0.00000 0.01035 0.00905 1.57170 Y24 -7.27318 -0.00001 0.00000 -0.00009 -0.00073 -7.27391 Z24 -0.73955 -0.00001 0.00000 0.00189 0.00330 -0.73625 X25 2.23118 -0.00000 0.00000 -0.00078 0.00003 2.23121 Y25 -5.58056 0.00000 0.00000 0.00099 -0.00165 -5.58222 Z25 -3.53769 -0.00002 0.00000 -0.00014 0.00054 -3.53715 X26 1.87065 0.00000 0.00000 -0.01005 -0.00977 1.86088 Y26 1.15160 -0.00001 0.00000 -0.00120 -0.00389 1.14771 Z26 -3.55127 -0.00002 0.00000 0.00274 -0.00183 -3.55310 X27 5.06806 -0.00003 0.00000 -0.00971 -0.01017 5.05789 Y27 1.29158 -0.00002 0.00000 0.00994 0.00818 1.29976 Z27 -2.64426 -0.00000 0.00000 0.00015 -0.00197 -2.64624 X28 3.88413 0.00001 0.00000 -0.00156 -0.00060 3.88353 Y28 -1.46894 0.00002 0.00000 0.00644 0.00348 -1.46546 Z28 -4.14145 0.00000 0.00000 0.00072 -0.00030 -4.14175 X29 -3.13624 0.00000 0.00000 0.00486 0.00335 -3.13288 Y29 -0.62955 -0.00000 0.00000 -0.00098 -0.00230 -0.63185 Z29 -1.13617 0.00001 0.00000 0.00039 -0.00686 -1.14303 X30 -0.97944 0.00001 0.00000 -0.00155 -0.00071 -0.98014 Y30 -1.88762 -0.00000 0.00000 -0.01505 -0.01827 -1.90589 Z30 -3.95245 -0.00002 0.00000 0.00156 -0.00303 -3.95548 X31 -3.16831 0.00001 0.00000 -0.00095 -0.00085 -3.16916 Y31 -5.04487 -0.00003 0.00000 -0.00853 -0.01100 -5.05586 Z31 -2.71427 -0.00001 0.00000 0.02085 0.01683 -2.69744 X32 -2.09867 -0.00000 0.00000 -0.00109 0.00013 -2.09854 Y32 -6.27676 -0.00000 0.00000 -0.01818 -0.02150 -6.29826 Z32 -4.00580 0.00001 0.00000 0.02999 0.02774 -3.97806 X33 -3.62513 -0.00001 0.00000 -0.00243 -0.00363 -3.62876 Y33 -6.12448 -0.00000 0.00000 0.00322 0.00198 -6.12249 Z33 -0.99717 0.00002 0.00000 0.02807 0.02446 -0.97271 X34 -4.94196 -0.00000 0.00000 -0.00026 0.00055 -4.94141 Y34 -4.50361 -0.00002 0.00000 -0.01407 -0.01737 -4.52098 Z34 -3.65688 -0.00001 0.00000 0.01653 0.01070 -3.64618 X35 -4.98968 -0.00001 0.00000 -0.00723 -0.01066 -5.00035 Y35 -0.86214 -0.00000 0.00000 0.00760 0.00792 -0.85422 Z35 1.30314 -0.00001 0.00000 -0.00764 -0.01622 1.28692 X36 -6.67612 -0.00002 0.00000 -0.02885 -0.03186 -6.70798 Y36 -2.99823 -0.00001 0.00000 0.02646 0.02642 -2.97181 Z36 1.00739 -0.00001 0.00000 -0.02339 -0.03178 0.97561 X37 -3.48030 0.00000 0.00000 -0.01460 -0.01989 -3.50019 Y37 -0.72558 -0.00001 0.00000 -0.01988 -0.01773 -0.74331 Z37 3.60650 0.00003 0.00000 -0.00093 -0.00839 3.59811 X38 -6.65925 0.00002 0.00000 0.02402 0.02067 -6.63858 Y38 2.00186 0.00001 0.00000 0.02593 0.02583 2.02769 Z38 0.89947 0.00000 0.00000 -0.00541 -0.01742 0.88205 X39 -8.15137 0.00001 0.00000 0.02284 0.01833 -8.13303 Y39 1.96600 0.00002 0.00000 0.04081 0.04165 2.00765 Z39 2.34887 -0.00001 0.00000 -0.00622 -0.01941 2.32945 X40 -5.36031 0.00002 0.00000 0.04237 0.03861 -5.32171 Y40 3.58488 -0.00000 0.00000 0.01158 0.01184 3.59672 Z40 1.25784 -0.00000 0.00000 -0.00460 -0.01671 1.24113 X41 -7.48656 0.00003 0.00000 0.02491 0.02308 -7.46348 Y41 2.03414 0.00002 0.00000 0.03379 0.03222 2.06635 Z41 -1.00443 0.00001 0.00000 -0.00569 -0.01839 -1.02282 X42 -2.45880 -0.00002 0.00000 0.00545 0.00484 -2.45396 Y42 2.49464 -0.00009 0.00000 -0.00638 -0.00870 2.48594 Z42 -2.56270 0.00003 0.00000 -0.00809 -0.01709 -2.57980 X43 -2.11954 -0.00003 0.00000 -0.00348 -0.00346 -2.12300 Y43 4.75422 0.00008 0.00000 -0.01356 -0.01660 4.73762 Z43 -3.55238 0.00000 0.00000 -0.02815 -0.03855 -3.59093 X44 -0.79892 0.00025 0.00000 0.13051 0.12457 -0.67435 Y44 5.05045 0.00007 0.00000 -0.04173 -0.03919 5.01126 Z44 3.61823 -0.00004 0.00000 0.21119 0.20176 3.81999 X45 2.63647 -0.00003 0.00000 -0.02558 -0.02605 2.61042 Y45 5.74424 -0.00003 0.00000 -0.01045 -0.01273 5.73151 Z45 -3.07061 -0.00000 0.00000 -0.00297 -0.01031 -3.08092 X46 4.29337 -0.00002 0.00000 -0.03032 -0.03077 4.26259 Y46 6.52501 0.00001 0.00000 0.00190 -0.00032 6.52469 Z46 -3.18164 0.00001 0.00000 0.01071 0.00411 -3.17753 X47 4.40350 -0.00002 0.00000 -0.05246 -0.05420 4.34930 Y47 7.56568 -0.00001 0.00000 0.00591 0.00481 7.57049 Z47 -1.68069 -0.00002 0.00000 0.00951 0.00221 -1.67848 X48 -2.36572 -0.00023 0.00000 -0.01772 -0.02407 -2.38978 Y48 4.59257 -0.00013 0.00000 -0.02015 -0.01735 4.57523 Z48 4.43963 -0.00009 0.00000 -0.05844 -0.06893 4.37070 X49 -2.38439 0.00002 0.00000 -0.01041 -0.01666 -2.40105 Y49 2.75113 -0.00001 0.00000 -0.02007 -0.01722 2.73392 Z49 4.44858 0.00005 0.00000 0.00475 -0.00439 4.44419 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.201759 0.001800 NO RMS Displacement 0.024390 0.001200 NO Predicted change in Energy=-3.054622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.879278D+00 0.223490D+01 0.745483D+01 x -0.133533D+00 -0.339407D+00 -0.113214D+01 y -0.620959D+00 -0.157832D+01 -0.526471D+01 z -0.608037D+00 -0.154548D+01 -0.515515D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.221575D+03 0.328340D+02 0.365327D+02 aniso 0.271316D+02 0.402049D+01 0.447340D+01 xx 0.231131D+03 0.342501D+02 0.381083D+02 yx 0.158400D+01 0.234725D+00 0.261167D+00 yy 0.227782D+03 0.337538D+02 0.375562D+02 zx 0.352764D+01 0.522742D+00 0.581629D+00 zy 0.642281D+01 0.951762D+00 0.105898D+01 zz 0.205811D+03 0.304981D+02 0.339337D+02 ---------------------------------------------------------------------- Dipole orientation: 6 2.74347484 0.80682806 0.45376657 6 4.79915212 2.88389419 0.36210778 6 6.94668810 2.28602630 -1.45751480 6 5.86302743 1.89202027 -4.12086858 6 3.68589667 -0.02152963 -4.18515901 6 1.63348677 0.54053710 -2.21076634 6 5.39291882 3.43099411 3.13795699 1 3.83766478 4.58293302 -0.39607860 1 7.98571456 0.58625565 -0.82967334 1 8.33014901 3.84951416 -1.48010268 1 5.15692560 3.73218929 -4.81976515 1 7.36785243 1.29548571 -5.43712058 1 4.41554160 -1.95136487 -3.89085646 1 2.82453784 -0.01375900 -6.08791790 1 0.66551929 2.32165377 -2.70641676 1 0.18789614 -0.95909568 -2.25535839 6 3.79804835 -1.74179651 1.37103903 6 0.97967301 1.97557960 2.48711763 1 6.10419642 5.36907412 3.40874939 1 6.86891128 2.13886378 3.84507429 6 2.85204999 2.97561575 4.51968988 6 -1.06288085 0.29975593 3.64051116 1 0.02317423 3.61629295 1.62062298 1 2.11480350 4.70550088 5.41052160 1 3.09184819 1.57825109 6.04861118 1 2.31144784 -3.20140764 1.35840431 1 5.31864121 -2.45684013 0.14675534 1 4.55325793 -1.64265140 3.31140662 8 -2.88101161 -0.55730324 1.70657329 1 -0.24615365 -1.52231735 4.21500416 6 -2.39303853 1.43965971 5.92088570 1 -1.06373474 1.46405535 7.52154205 1 -3.03594602 3.38462623 5.56529140 1 -4.03366872 0.27985034 6.45983190 16 -5.06488996 1.21186223 0.46547647 8 -6.54797966 2.40234572 2.43464760 8 -3.93454812 2.83793867 -1.45301008 6 -6.83197841 -1.19863033 -1.02442346 1 -8.52159194 -0.24436720 -1.77478532 1 -5.70554972 -1.97945589 -2.58746282 1 -7.36092089 -2.61840434 0.39500497 1 -2.19425437 -3.72482237 0.38381488 17 -1.85259429 -5.99558245 -0.57907258 1 -1.65773930 -1.05674532 -5.94744550 1 2.70263636 -6.05191206 -2.33367824 8 4.30429781 -6.57582879 -3.05991137 1 4.11900388 -6.24269102 -4.84951014 8 -3.29888269 -0.25313123 -5.95415694 1 -3.20190546 1.05050223 -4.65705835 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.879278D+00 0.223490D+01 0.745483D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.879278D+00 0.223490D+01 0.745483D+01 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 0.221575D+03 0.328340D+02 0.365327D+02 aniso 0.271316D+02 0.402049D+01 0.447340D+01 xx 0.229402D+03 0.339939D+02 0.378233D+02 yx 0.428126D+01 0.634417D+00 0.705884D+00 yy 0.210615D+03 0.312099D+02 0.347257D+02 zx -0.525148D+01 -0.778189D+00 -0.865852D+00 zy 0.101917D+02 0.151025D+01 0.168039D+01 zz 0.224707D+03 0.332981D+02 0.370492D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\def2SVPP\C13H29Cl1O5S1\RZEPA\23-Aug-2017\0\\ # freq wb97xd scrf=(cpcm,solvent=dichloromethane) def2svpp\\TS23\\0,1\ C,1.422594,-0.562697,-0.085005\C,2.572636,-1.372475,0.559559\C,3.81974 1,-0.541419,0.829408\C,3.45493,0.637293,1.743867\C,2.259513,1.44841,1. 227239\C,1.048421,0.569682,0.87973\C,2.677837,-2.633918,-0.299483\H,2. 188714,-1.690869,1.549228\H,4.254586,-0.176642,-0.119068\H,4.596129,-1 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time: 0 days 11 hours 40 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 13 minutes 34.1 seconds. File lengths (MBytes): RWF= 834 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 23 19:50:07 2017.