Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10037856/Gau-225533.inp" -scrdir="/home/rzepa/ax3-run/10037856/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 225569. 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 19-Sep-2017 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.398314.ax4-login/rwf ---------------------------------------------------------------------- # opt(calcall,ts,noeigentest,cartesian,maxcycles=3) wb97xd/gen scrf=(c pcm,solvent=dichloromethane) integral=(acc2e=13,grid=ultrafine) freq ---------------------------------------------------------------------- 1/5=1,6=3,10=4,11=1,18=10,26=6,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=7,11=2,25=1,27=13,30=1,70=2101,71=2,72=9,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=9,87=13/2; 8/6=4,10=90,11=11,87=13/1; 11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10; 10/6=1,87=13/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,87=13/1; 7/7=1,10=1,25=1,87=13/1,2,3,16; 1/5=1,6=3,10=4,11=1,18=10,26=6/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1,87=13/16; 99/12=1/99; 2/29=1/2; 3/5=7,6=1,11=2,25=1,27=13,30=1,70=2105,71=2,72=9,74=-58,75=-5,82=7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9,87=13/2; 8/6=4,10=90,11=11,87=13/1; 11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10; 10/6=1,87=13/2; 7/7=1,10=1,25=1,87=13/1,2,3,16; 1/5=1,6=3,10=4,11=1,18=10,26=6/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1,87=13/1; 7/7=1,8=1,9=1,25=1,44=-1,87=13/16; 99/12=1/99; ----------------- TS23, Def2-TZVPPD ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.74963 -0.05338 0.01795 C -3.26612 -0.20736 -0.24459 C -3.99116 1.12335 -0.28025 C -3.38203 1.98079 -1.39513 C -1.86206 2.11673 -1.27537 C -1.14372 0.77097 -1.12701 C -3.70645 -1.2844 0.73304 H -3.3561 -0.64387 -1.24746 H -3.91171 1.63048 0.6844 H -5.05469 0.96512 -0.46809 H -3.62616 1.51756 -2.35636 H -3.83921 2.97103 -1.39961 H -1.61371 2.75311 -0.42443 H -1.47073 2.62494 -2.15795 H -1.23509 0.20491 -2.05905 H -0.08006 0.93754 -0.95406 C -1.42703 0.5938 1.36765 C -1.3006 -1.50184 -0.03153 H -4.6819 -1.70406 0.48664 H -3.75996 -0.91134 1.7543 C -2.67303 -2.40498 0.61889 C -0.7949 -2.23773 1.02612 H -1.13577 -1.90987 -1.02282 H -2.83188 -3.11138 -0.18933 H -2.60512 -2.98452 1.54258 H -0.34982 0.58571 1.53657 H -1.74236 1.63254 1.38614 H -1.90701 0.09656 2.21019 O 1.71024 -0.76555 0.42578 H -0.77484 -1.78002 2.00789 C -0.12577 -3.54896 0.87828 H -0.36917 -4.2192 1.70047 H -0.33925 -4.01532 -0.08144 H 0.9469 -3.33778 0.91875 S 2.38878 -1.03825 -0.94136 O 1.71837 -2.17796 -1.48928 O 2.41907 0.1619 -1.73041 C 4.03913 -1.46181 -0.50799 H 4.57867 -1.66264 -1.4303 H 4.48024 -0.61668 0.0164 H 4.01562 -2.34377 0.12608 H 2.07174 0.04687 0.92989 Cl 2.68202 1.46066 2.00524 H 2.58045 2.6035 0.02121 H 0.74275 3.04209 1.6986 O 0.26451 3.66475 1.14028 H 0.70006 3.54557 0.28602 O 2.24711 2.92219 -0.83113 H 2.179 2.11009 -1.34484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 3 maximum allowed number of steps= 294. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -1.749631 -0.053382 0.017950 2 2 C 0 -3.266116 -0.207358 -0.244588 3 3 C 0 -3.991164 1.123352 -0.280250 4 4 C 0 -3.382029 1.980793 -1.395128 5 5 C 0 -1.862062 2.116732 -1.275372 6 6 C 0 -1.143721 0.770971 -1.127005 7 7 C 0 -3.706454 -1.284399 0.733044 8 8 H 0 -3.356102 -0.643867 -1.247461 9 9 H 0 -3.911710 1.630481 0.684395 10 10 H 0 -5.054693 0.965123 -0.468090 11 11 H 0 -3.626157 1.517558 -2.356361 12 12 H 0 -3.839207 2.971030 -1.399605 13 13 H 0 -1.613709 2.753112 -0.424427 14 14 H 0 -1.470728 2.624944 -2.157951 15 15 H 0 -1.235088 0.204908 -2.059046 16 16 H 0 -0.080057 0.937536 -0.954059 17 17 C 0 -1.427033 0.593799 1.367648 18 18 C 0 -1.300597 -1.501836 -0.031532 19 19 H 0 -4.681895 -1.704055 0.486637 20 20 H 0 -3.759964 -0.911341 1.754297 21 21 C 0 -2.673025 -2.404982 0.618893 22 22 C 0 -0.794899 -2.237733 1.026119 23 23 H 0 -1.135766 -1.909873 -1.022820 24 24 H 0 -2.831883 -3.111377 -0.189328 25 25 H 0 -2.605120 -2.984519 1.542583 26 26 H 0 -0.349822 0.585708 1.536566 27 27 H 0 -1.742358 1.632542 1.386135 28 28 H 0 -1.907012 0.096558 2.210192 29 29 O 0 1.710243 -0.765554 0.425777 30 30 H 0 -0.774842 -1.780017 2.007891 31 31 C 0 -0.125767 -3.548955 0.878284 32 32 H 0 -0.369173 -4.219200 1.700472 33 33 H 0 -0.339254 -4.015324 -0.081441 34 34 H 0 0.946895 -3.337775 0.918749 35 35 S 0 2.388781 -1.038254 -0.941361 36 36 O 0 1.718374 -2.177956 -1.489283 37 37 O 0 2.419074 0.161898 -1.730407 38 38 C 0 4.039133 -1.461813 -0.507985 39 39 H 0 4.578673 -1.662643 -1.430298 40 40 H 0 4.480240 -0.616680 0.016404 41 41 H 0 4.015621 -2.343768 0.126078 42 42 H 0 2.071745 0.046870 0.929890 43 43 Cl 0 2.682016 1.460658 2.005237 44 44 H 0 2.580446 2.603499 0.021206 45 45 H 0 0.742748 3.042091 1.698601 46 46 O 0 0.264513 3.664749 1.140277 47 47 H 0 0.700055 3.545571 0.286024 48 48 O 0 2.247114 2.922185 -0.831126 49 49 H 0 2.178999 2.110091 -1.344843 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749631 -0.053382 0.017950 2 6 0 -3.266116 -0.207358 -0.244588 3 6 0 -3.991164 1.123352 -0.280250 4 6 0 -3.382029 1.980793 -1.395128 5 6 0 -1.862062 2.116732 -1.275372 6 6 0 -1.143721 0.770971 -1.127005 7 6 0 -3.706454 -1.284399 0.733044 8 1 0 -3.356102 -0.643867 -1.247461 9 1 0 -3.911710 1.630481 0.684395 10 1 0 -5.054693 0.965123 -0.468090 11 1 0 -3.626157 1.517558 -2.356361 12 1 0 -3.839207 2.971030 -1.399605 13 1 0 -1.613709 2.753112 -0.424427 14 1 0 -1.470728 2.624944 -2.157951 15 1 0 -1.235088 0.204908 -2.059046 16 1 0 -0.080057 0.937536 -0.954059 17 6 0 -1.427033 0.593799 1.367648 18 6 0 -1.300597 -1.501836 -0.031532 19 1 0 -4.681895 -1.704055 0.486637 20 1 0 -3.759964 -0.911341 1.754297 21 6 0 -2.673025 -2.404982 0.618893 22 6 0 -0.794899 -2.237733 1.026119 23 1 0 -1.135766 -1.909873 -1.022820 24 1 0 -2.831883 -3.111377 -0.189328 25 1 0 -2.605120 -2.984519 1.542583 26 1 0 -0.349822 0.585708 1.536566 27 1 0 -1.742358 1.632542 1.386135 28 1 0 -1.907012 0.096558 2.210192 29 8 0 1.710243 -0.765554 0.425777 30 1 0 -0.774842 -1.780017 2.007891 31 6 0 -0.125767 -3.548955 0.878284 32 1 0 -0.369173 -4.219200 1.700472 33 1 0 -0.339254 -4.015324 -0.081441 34 1 0 0.946895 -3.337775 0.918749 35 16 0 2.388781 -1.038254 -0.941361 36 8 0 1.718374 -2.177956 -1.489283 37 8 0 2.419074 0.161898 -1.730407 38 6 0 4.039133 -1.461813 -0.507985 39 1 0 4.578673 -1.662643 -1.430298 40 1 0 4.480240 -0.616680 0.016404 41 1 0 4.015621 -2.343768 0.126078 42 1 0 2.071745 0.046870 0.929890 43 17 0 2.682016 1.460658 2.005237 44 1 0 2.580446 2.603499 0.021206 45 1 0 0.742748 3.042091 1.698601 46 8 0 0.264513 3.664749 1.140277 47 1 0 0.700055 3.545571 0.286024 48 8 0 2.247114 2.922185 -0.831126 49 1 0 2.178999 2.110091 -1.344843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546726 0.000000 3 C 2.549136 1.515835 0.000000 4 C 2.966375 2.474911 1.532711 0.000000 5 C 2.528778 2.904355 2.551499 1.530726 0.000000 6 C 1.535450 2.498069 2.991504 2.558433 1.532677 7 C 2.419901 1.519763 2.627754 3.910990 4.359267 8 H 2.128541 1.097448 2.112312 2.628939 3.139083 9 H 2.820307 2.158113 1.092718 2.174327 2.877183 10 H 3.492424 2.150273 1.091519 2.165361 3.488667 11 H 3.409773 2.750373 2.144497 1.094602 2.153968 12 H 3.939906 3.429963 2.165632 1.090688 2.157397 13 H 2.844395 3.395169 2.886035 2.160021 1.091222 14 H 3.462046 3.860869 3.483265 2.156363 1.091040 15 H 2.155315 2.754505 3.406407 2.864247 2.159239 16 H 2.171220 3.459061 3.973072 3.490837 2.160853 17 C 1.531208 2.573594 3.093665 3.657690 3.081255 18 C 1.517267 2.363119 3.767310 4.280240 3.867352 19 H 3.397434 2.186143 3.009893 4.336911 5.065032 20 H 2.791493 2.176010 2.886661 4.292569 4.685099 21 C 2.596885 2.434524 3.872349 4.877908 4.969084 22 C 2.588302 3.441516 4.818672 5.509232 5.039550 23 H 2.215083 2.835947 4.231449 4.507948 4.099370 24 H 3.250472 2.936825 4.391484 5.261826 5.427077 25 H 3.412907 3.368014 4.703025 5.821345 5.875012 26 H 2.161966 3.508024 4.104784 4.442451 3.540890 27 H 2.171249 2.892461 2.844862 3.247341 2.707838 28 H 2.202992 2.822317 3.405921 4.327164 4.028930 29 O 3.555874 5.052239 6.047519 6.065423 4.895186 30 H 2.809154 3.708553 4.899987 5.702776 5.210232 31 C 3.949195 4.721113 6.173649 6.808066 6.304995 32 H 4.700062 5.316993 6.751662 7.556451 7.157402 33 H 4.206665 4.805595 6.307294 6.851107 6.430126 34 H 4.343953 5.376088 6.761929 7.237456 6.515831 35 S 4.360815 5.757929 6.768553 6.528614 5.304259 36 O 4.337352 5.502514 6.705164 6.581654 5.595500 37 O 4.525616 5.887732 6.642176 6.088808 4.728272 38 C 5.980809 7.416852 8.439230 8.228743 6.943988 39 H 6.688391 8.066255 9.084409 8.754921 7.469320 40 H 6.255286 7.761552 8.653346 8.399676 7.026025 41 H 6.204490 7.597719 8.734680 8.702937 7.510478 42 H 3.929962 5.471452 6.275517 6.236138 4.962091 43 Cl 5.087349 6.574516 7.061767 6.971776 5.642825 44 H 5.080216 6.492600 6.742979 6.159941 4.653379 45 H 4.314915 5.514154 5.477895 5.264152 4.060276 46 O 4.375031 5.420000 5.156295 4.749869 3.571280 47 H 4.361799 5.486031 5.309929 4.683825 3.323249 48 O 5.054592 6.366614 6.515779 5.735117 4.210871 49 H 4.687425 6.019170 6.338606 5.562758 4.041664 6 7 8 9 10 6 C 0.000000 7 C 3.775173 0.000000 8 H 2.628860 2.110788 0.000000 9 H 3.417849 2.922503 3.035363 0.000000 10 H 3.970839 2.884583 2.466066 1.754233 0.000000 11 H 2.869006 4.171551 2.444248 3.056221 2.431351 12 H 3.490016 4.761774 3.650208 2.478989 2.523646 13 H 2.154852 4.692634 3.905481 2.787579 3.878038 14 H 2.146392 5.351569 3.881849 3.876375 4.295980 15 H 1.094292 4.015153 2.424415 4.089380 4.206953 16 H 1.090429 4.575376 3.649574 4.224484 4.998393 17 C 2.516932 3.020945 3.477344 2.777618 4.082613 18 C 2.527909 2.533773 2.537655 4.140274 4.513281 19 H 4.609585 1.090098 2.426689 3.428035 2.859195 20 H 4.239906 1.088574 3.040592 2.761988 3.183778 21 C 3.933651 1.528631 2.655447 4.221800 4.267491 22 C 3.716170 3.077644 3.777477 4.979394 5.535051 23 H 2.682879 3.175329 2.565760 4.811918 4.891964 24 H 4.336099 2.225644 2.735518 4.941117 4.651499 25 H 4.833849 2.181444 3.718464 4.872565 5.063881 26 H 2.785536 3.925548 4.277894 3.808516 5.128198 27 H 2.723333 3.576695 3.836930 2.280029 3.854239 28 H 3.489173 2.706843 3.821447 2.949541 4.223209 29 O 3.594044 5.450158 5.336889 6.116717 7.039787 30 H 4.058471 3.234999 4.307094 4.819033 5.655387 31 C 4.870234 4.239178 4.836672 6.418529 6.817913 32 H 5.787604 4.548232 5.513171 6.913809 7.316691 33 H 4.964775 4.411278 4.672012 6.724884 6.869477 34 H 5.043568 5.089646 5.519546 6.953023 7.513808 35 S 3.973201 6.325829 5.766534 7.032881 7.722876 36 O 4.125410 5.930088 5.306808 7.136310 7.536327 37 O 3.664502 6.758880 5.851081 6.933025 7.622061 38 C 5.677190 7.846384 7.476989 8.613940 9.412188 39 H 6.225774 8.571257 8.001999 9.348968 10.031587 40 H 5.904396 8.245082 7.937654 8.713253 9.677385 41 H 6.155536 7.817999 7.688860 8.885322 9.673282 42 H 3.885146 5.932842 5.888930 6.194338 7.320086 43 Cl 4.992281 7.068689 7.174116 6.726863 8.137541 44 H 4.306503 7.426141 6.884585 6.598081 7.824259 45 H 4.086661 6.280622 6.250291 4.968424 6.528297 46 O 3.936704 6.358340 6.113454 4.667645 6.178088 47 H 3.618641 6.553301 6.029542 5.009456 6.351734 48 O 4.026540 7.455666 6.654780 6.472744 7.568241 49 H 3.589034 7.104839 6.183131 6.437746 7.376039 11 12 13 14 15 11 H 0.000000 12 H 1.753098 0.000000 13 H 3.051051 2.439529 0.000000 14 H 2.431367 2.510888 1.744126 0.000000 15 H 2.743840 3.855869 3.051012 2.433492 0.000000 16 H 3.857162 4.297071 2.434936 2.496131 1.758362 17 C 4.422411 4.373500 2.812297 4.069067 3.454028 18 C 4.464280 5.321907 4.284506 4.645526 2.651053 19 H 4.424479 5.111208 5.487271 6.003805 4.690962 20 H 4.776501 5.002618 4.772993 5.749052 4.707717 21 C 5.014670 5.859677 5.368110 5.869969 4.006313 22 C 5.793048 6.502550 5.261470 5.851553 3.959609 23 H 4.441583 5.592296 4.725456 4.686714 2.357102 24 H 5.172421 6.282925 5.994285 6.215593 4.128359 25 H 6.042597 6.756331 6.145928 6.815194 5.002116 26 H 5.172775 5.146520 3.184422 4.366276 3.722517 27 H 4.191443 3.734792 2.133158 3.690419 3.763606 28 H 5.082136 5.002659 3.752935 5.065940 4.323149 29 O 6.436618 6.934730 4.914521 5.318807 3.973804 30 H 6.168524 6.601046 5.212401 6.102637 4.548816 31 C 6.955948 7.841468 6.605080 7.010326 4.893872 32 H 7.744432 8.564521 7.394403 7.933672 5.869967 33 H 6.825817 7.924416 6.895912 7.048779 4.745924 34 H 7.430573 8.251216 6.742382 7.131970 5.116534 35 S 6.686844 7.421063 5.537292 5.458472 3.990877 36 O 6.555354 7.576728 6.045836 5.803907 3.837396 37 O 6.226913 6.867804 4.968230 4.623846 3.669162 38 C 8.429105 9.083685 7.051751 7.055674 5.744663 39 H 8.848192 9.608984 7.671784 7.450378 6.138639 40 H 8.711984 9.170057 6.977539 7.116879 6.135754 41 H 8.914545 9.605889 7.613843 7.746284 6.232212 42 H 6.740064 6.994041 4.768699 5.360069 4.460253 43 Cl 7.669408 7.510028 5.101662 5.994412 5.782647 44 H 6.734539 6.585266 4.220416 4.600130 4.963767 45 H 6.152581 5.531568 3.184909 4.466148 5.106991 46 O 5.654575 4.875732 2.609042 3.869181 4.945197 47 H 5.459958 4.876099 2.546809 3.396007 4.517097 48 O 6.228534 6.113007 3.885865 3.958682 4.584442 49 H 5.922339 6.079722 3.955411 3.774483 3.974393 16 17 18 19 20 16 H 0.000000 17 C 2.706071 0.000000 18 C 2.879463 2.522970 0.000000 19 H 5.498229 4.080495 3.426743 0.000000 20 H 4.929022 2.803125 3.096184 1.756506 0.000000 21 C 4.513323 3.332539 1.766999 2.131748 2.168304 22 C 3.809782 2.921268 1.384161 3.960378 3.328839 23 H 3.037596 3.473838 1.084581 3.859515 3.949159 24 H 4.954902 4.257477 2.227186 2.420750 3.078826 25 H 5.290716 3.771320 2.525464 2.658497 2.382552 26 H 2.529776 1.090405 2.778623 5.011210 3.730634 27 H 2.953436 1.085707 3.468322 4.536833 3.267662 28 H 3.749332 1.089729 2.819207 3.729990 2.158039 29 O 2.830130 3.546472 3.133114 6.460953 5.631109 30 H 4.079334 2.543672 2.124394 4.193453 3.119273 31 C 4.846460 4.369803 2.529563 4.931059 4.575128 32 H 5.807069 4.939109 3.354319 5.137988 4.737330 33 H 5.035818 4.952488 2.691522 4.952091 4.970503 34 H 4.779155 4.614577 3.053674 5.876992 5.360993 35 S 3.162130 4.749269 3.828081 7.244096 6.714890 36 O 3.636909 5.073289 3.419994 6.715079 6.491326 37 O 2.729466 4.957522 4.414764 7.669474 7.174644 38 C 4.787858 6.133719 5.361094 8.780904 8.139217 39 H 5.356445 6.999181 6.045512 9.456980 8.957621 40 H 4.914641 6.179563 5.848408 9.238410 8.426628 41 H 5.358006 6.308191 5.384781 8.728460 8.072340 42 H 2.995464 3.568222 3.833473 6.990985 5.967130 43 Cl 4.081683 4.247617 5.365259 8.157741 6.869385 44 H 3.287073 4.680992 5.649695 8.456550 7.453758 45 H 3.484647 3.288102 5.274077 7.309002 5.992257 46 O 3.455816 3.513369 5.524157 7.329274 6.124870 47 H 2.991359 3.795704 5.438728 7.520918 6.473922 48 O 3.060992 4.873945 5.726916 8.435032 7.580588 49 H 2.575059 4.760275 5.184437 8.060639 7.348810 21 22 23 24 25 21 C 0.000000 22 C 1.929031 0.000000 23 H 2.302937 2.102816 0.000000 24 H 1.085104 2.527819 2.239449 0.000000 25 H 1.092555 2.025173 3.145657 1.751294 0.000000 26 H 3.896617 2.903527 3.660067 4.775749 4.222905 27 H 4.213835 4.000790 4.326629 5.116045 4.699584 28 H 3.062142 2.843895 3.882390 4.111439 3.228946 29 O 4.683808 2.967062 3.392295 5.148995 4.979299 30 H 2.433720 1.083412 3.054888 3.291156 2.239923 31 C 2.804368 1.479492 2.705713 2.941825 2.628131 32 H 3.125529 2.135932 3.651982 3.295991 2.559067 33 H 2.920643 2.143392 2.439990 2.653669 2.972232 34 H 3.750178 2.062878 3.185290 3.944395 3.623640 35 S 5.470303 3.930082 3.631637 5.667338 5.907366 36 O 4.876508 3.556313 2.904406 4.823484 5.341849 37 O 6.167459 4.866856 4.174901 6.376661 6.771627 38 C 6.871134 5.130633 5.219712 7.073434 7.118255 39 H 7.572145 5.936328 5.734281 7.652135 7.886207 40 H 7.397987 5.610208 5.855925 7.728712 7.624842 41 H 6.707056 4.895142 5.295755 6.897609 6.800828 42 H 5.349873 3.666922 4.234389 5.939086 5.606940 43 Cl 6.748451 5.169691 5.924953 7.491509 6.922966 44 H 7.282930 5.986679 5.938918 7.873845 7.773714 45 H 6.519500 5.540138 5.954569 7.362570 6.895839 46 O 6.763328 5.997890 6.141350 7.567787 7.253234 47 H 6.848179 6.019072 5.902981 7.550861 7.425981 48 O 7.395203 6.271201 5.901645 7.912774 8.004238 49 H 6.912617 5.776600 5.220295 7.328566 7.561751 26 27 28 29 30 26 H 0.000000 27 H 1.748613 0.000000 28 H 1.765752 1.750836 0.000000 29 O 2.702523 4.312030 4.124549 0.000000 30 H 2.449376 3.601142 2.200970 3.115745 0.000000 31 C 4.192729 5.451531 4.270431 3.364969 2.196919 32 H 4.807742 6.018914 4.609830 4.228060 2.491724 33 H 4.877249 6.001739 4.961554 3.875398 3.090573 34 H 4.178145 5.670501 4.648360 2.728011 2.564609 35 S 4.034516 5.442123 5.447378 1.550434 4.388258 36 O 4.590320 5.896150 5.657115 2.379580 4.313317 37 O 4.303430 5.403068 5.852146 2.451885 5.286493 38 C 5.256944 6.825567 6.721134 2.603923 5.441070 39 H 6.176360 7.664592 7.642779 3.532375 6.363572 40 H 5.204434 6.756914 6.791053 2.804039 5.738925 41 H 5.443197 7.110071 6.736194 2.809866 5.177603 42 H 2.553897 4.155707 4.179970 1.022177 3.550023 43 Cl 3.190177 4.470785 4.791863 2.897422 4.738338 44 H 3.867075 4.635992 5.586922 3.503063 5.866864 45 H 2.693285 2.874059 3.994886 4.129684 5.064728 46 O 3.164640 2.866678 4.311870 4.714682 5.610569 47 H 3.380368 3.291703 4.732326 4.430103 5.788094 48 O 4.220091 4.742922 5.872865 3.932868 6.269206 49 H 4.125675 4.802430 5.778242 3.409422 5.924436 31 32 33 34 35 31 C 0.000000 32 H 1.088333 0.000000 33 H 1.088186 1.793788 0.000000 34 H 1.094001 1.766362 1.764549 0.000000 35 S 3.992202 4.970313 4.128509 3.290417 0.000000 36 O 3.299374 4.324242 3.097059 2.781902 1.431288 37 O 5.201145 6.224088 5.270355 4.629584 1.436620 38 C 4.860483 5.649215 5.086515 3.888025 1.758090 39 H 5.569513 6.388966 5.616096 4.638308 2.329066 40 H 5.527782 6.271447 5.898125 4.550067 2.338640 41 H 4.378286 5.022189 4.669272 3.321665 2.343161 42 H 4.214461 4.975061 4.830852 3.566684 2.186226 43 Cl 5.852341 6.454721 6.593078 5.216901 3.874660 44 H 6.775755 7.620329 7.234916 6.226782 3.771689 45 H 6.698442 7.345932 7.358423 6.430594 5.131086 46 O 7.229003 7.929188 7.800042 7.039181 5.564528 47 H 7.166942 7.964646 7.640833 6.916771 5.036836 48 O 7.101289 8.015817 7.441798 6.628705 3.964505 49 H 6.502234 7.471750 6.742291 6.026705 3.181019 36 37 38 39 40 36 O 0.000000 37 O 2.454392 0.000000 38 C 2.619490 2.599104 0.000000 39 H 2.906946 2.843041 1.087243 0.000000 40 H 3.511777 2.811750 1.088030 1.787925 0.000000 41 H 2.813224 3.503407 1.086477 1.789767 1.791852 42 H 3.305619 2.685340 2.866047 3.844166 2.660001 43 Cl 5.136126 3.963704 4.086427 5.015498 3.391814 44 H 5.087932 3.009253 4.351387 4.929477 3.738822 45 H 6.193815 4.781598 6.001694 6.829264 5.494109 46 O 6.570046 5.015269 6.576181 7.321266 6.112780 47 H 6.078441 4.297704 6.070732 6.716765 5.629105 48 O 5.169543 2.908171 4.747124 5.178400 4.269511 49 H 4.315134 2.000438 4.113262 4.472053 3.818898 41 42 43 44 45 41 H 0.000000 42 H 3.184324 0.000000 43 Cl 4.447853 1.878190 0.000000 44 H 5.152298 2.760586 2.291895 0.000000 45 H 6.495537 3.365783 2.521055 2.526490 0.000000 46 O 7.155535 4.049617 3.383858 2.782466 0.963399 47 H 6.760390 3.812743 3.351227 2.119787 1.500230 48 O 5.636854 3.376295 3.220273 0.969093 2.945677 49 H 5.037226 3.072913 3.449322 1.506885 3.491990 46 47 48 49 46 O 0.000000 47 H 0.966255 0.000000 48 O 2.892843 2.007492 0.000000 49 H 3.501148 2.628232 0.963349 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 -1.749631 -0.053382 0.017950 2 6 0 -3.266116 -0.207358 -0.244588 3 6 0 -3.991164 1.123352 -0.280250 4 6 0 -3.382029 1.980793 -1.395128 5 6 0 -1.862062 2.116732 -1.275372 6 6 0 -1.143721 0.770971 -1.127005 7 6 0 -3.706454 -1.284399 0.733044 8 1 0 -3.356102 -0.643867 -1.247461 9 1 0 -3.911710 1.630481 0.684395 10 1 0 -5.054693 0.965123 -0.468090 11 1 0 -3.626157 1.517558 -2.356361 12 1 0 -3.839207 2.971030 -1.399605 13 1 0 -1.613709 2.753112 -0.424427 14 1 0 -1.470728 2.624944 -2.157951 15 1 0 -1.235088 0.204908 -2.059046 16 1 0 -0.080057 0.937536 -0.954059 17 6 0 -1.427033 0.593799 1.367648 18 6 0 -1.300597 -1.501836 -0.031532 19 1 0 -4.681895 -1.704055 0.486637 20 1 0 -3.759964 -0.911341 1.754297 21 6 0 -2.673025 -2.404982 0.618893 22 6 0 -0.794899 -2.237733 1.026119 23 1 0 -1.135766 -1.909873 -1.022820 24 1 0 -2.831883 -3.111377 -0.189328 25 1 0 -2.605120 -2.984519 1.542583 26 1 0 -0.349822 0.585708 1.536566 27 1 0 -1.742358 1.632542 1.386135 28 1 0 -1.907012 0.096558 2.210192 29 8 0 1.710243 -0.765554 0.425777 30 1 0 -0.774842 -1.780017 2.007891 31 6 0 -0.125767 -3.548955 0.878284 32 1 0 -0.369173 -4.219200 1.700472 33 1 0 -0.339254 -4.015324 -0.081441 34 1 0 0.946895 -3.337775 0.918749 35 16 0 2.388781 -1.038254 -0.941361 36 8 0 1.718374 -2.177956 -1.489283 37 8 0 2.419074 0.161898 -1.730407 38 6 0 4.039133 -1.461813 -0.507985 39 1 0 4.578673 -1.662643 -1.430298 40 1 0 4.480240 -0.616680 0.016404 41 1 0 4.015621 -2.343768 0.126078 42 1 0 2.071745 0.046870 0.929890 43 17 0 2.682016 1.460658 2.005237 44 1 0 2.580446 2.603499 0.021206 45 1 0 0.742748 3.042091 1.698601 46 8 0 0.264513 3.664749 1.140277 47 1 0 0.700055 3.545571 0.286024 48 8 0 2.247114 2.922185 -0.831126 49 1 0 2.178999 2.110091 -1.344843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3092157 0.2079920 0.1603187 General basis read from cards: (5D, 7F) There are 1427 symmetry adapted cartesian basis functions of A symmetry. There are 1276 symmetry adapted basis functions of A symmetry. 1276 basis functions, 1797 primitive gaussians, 1427 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2221.7856346508 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 = 2221.7354002245 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-13. ------------------------------------------------------------------------------ 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. NBasis= 1276 RedAO= T EigKep= 1.39D-06 NBF= 1276 NBsUse= 1267 1.00D-06 EigRej= 9.18D-07 NBFU= 1267 ExpMin= 3.04D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+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= 28904448. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3098. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3081 2155. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3079 2025. Error on total polarization charges = 0.01775 SCF Done: E(RwB97XD) = -1747.52679410 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1267 NBasis= 1276 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 1267 NOA= 90 NOB= 90 NVA= 1177 NVB= 1177 **** Warning!!: The largest alpha MO coefficient is 0.11565003D+03 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= 1.00D-13. 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= 1.06D-13 1.00D-09 XBig12= 8.77D+01 1.52D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 7.34D+00 2.88D-01. 147 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 2.88D-01 6.98D-02. 147 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 6.06D-03 1.11D-02. 147 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 6.95D-05 7.82D-04. 147 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 6.66D-07 5.28D-05. 147 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 5.16D-09 4.37D-06. 50 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 3.50D-11 3.43D-07. 3 vectors produced by pass 8 Test12= 1.06D-13 1.00D-09 XBig12= 2.35D-13 2.88D-08. 3 vectors produced by pass 9 Test12= 1.06D-13 1.00D-09 XBig12= 1.56D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.54D-15 Solved reduced A of dimension 1085 with 150 vectors. Isotropic polarizability for W= 0.000000 282.17 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.61357 -89.24228 -19.30075 -19.25734 -19.25490 Alpha occ. eigenvalues -- -19.23722 -19.22742 -10.39739 -10.36766 -10.36215 Alpha occ. eigenvalues -- -10.32078 -10.31974 -10.31265 -10.31074 -10.30142 Alpha occ. eigenvalues -- -10.28424 -10.28220 -10.27831 -10.27815 -10.27489 Alpha occ. eigenvalues -- -9.49995 -8.24324 -7.24125 -7.24043 -7.24028 Alpha occ. eigenvalues -- -6.19284 -6.19047 -6.18983 -1.26821 -1.14882 Alpha occ. eigenvalues -- -1.12759 -1.10299 -1.08843 -1.02741 -0.95533 Alpha occ. eigenvalues -- -0.90367 -0.88212 -0.88079 -0.84437 -0.83470 Alpha occ. eigenvalues -- -0.82509 -0.79867 -0.74256 -0.73941 -0.73012 Alpha occ. eigenvalues -- -0.69625 -0.68760 -0.65222 -0.64380 -0.61198 Alpha occ. eigenvalues -- -0.60574 -0.59713 -0.59575 -0.59121 -0.59023 Alpha occ. eigenvalues -- -0.57449 -0.56598 -0.55532 -0.54708 -0.54029 Alpha occ. eigenvalues -- -0.53267 -0.52793 -0.52045 -0.51706 -0.51577 Alpha occ. eigenvalues -- -0.49727 -0.49242 -0.48484 -0.48193 -0.47553 Alpha occ. eigenvalues -- -0.47272 -0.46736 -0.45905 -0.45350 -0.45006 Alpha occ. eigenvalues -- -0.44504 -0.43535 -0.43012 -0.42479 -0.42108 Alpha occ. eigenvalues -- -0.42006 -0.40452 -0.39981 -0.39441 -0.39353 Alpha occ. eigenvalues -- -0.38350 -0.37940 -0.35953 -0.35351 -0.35195 Alpha virt. eigenvalues -- 0.00788 0.04773 0.05723 0.06027 0.06055 Alpha virt. eigenvalues -- 0.07229 0.07324 0.07817 0.08071 0.08446 Alpha virt. eigenvalues -- 0.09061 0.09813 0.09864 0.10257 0.10940 Alpha virt. eigenvalues -- 0.11075 0.11525 0.12152 0.12427 0.12668 Alpha virt. eigenvalues -- 0.12882 0.13206 0.13810 0.14104 0.14162 Alpha virt. eigenvalues -- 0.14697 0.14987 0.15175 0.15694 0.16008 Alpha virt. eigenvalues -- 0.16119 0.16704 0.17027 0.17356 0.17413 Alpha virt. eigenvalues -- 0.17545 0.17968 0.18335 0.18745 0.18780 Alpha virt. eigenvalues -- 0.19069 0.19339 0.19487 0.19856 0.20111 Alpha virt. eigenvalues -- 0.20391 0.20579 0.20834 0.21122 0.21531 Alpha virt. eigenvalues -- 0.21605 0.21687 0.22147 0.22417 0.22986 Alpha virt. eigenvalues -- 0.23376 0.23442 0.23853 0.24008 0.24045 Alpha virt. eigenvalues -- 0.24324 0.24845 0.25163 0.25328 0.25509 Alpha virt. eigenvalues -- 0.25984 0.26290 0.26384 0.26756 0.27066 Alpha virt. eigenvalues -- 0.27321 0.27616 0.27671 0.27915 0.28355 Alpha virt. eigenvalues -- 0.28441 0.28778 0.29070 0.29148 0.29442 Alpha virt. eigenvalues -- 0.29846 0.29935 0.30257 0.30404 0.30733 Alpha virt. eigenvalues -- 0.31118 0.31164 0.31470 0.31829 0.32014 Alpha virt. eigenvalues -- 0.32213 0.32327 0.32650 0.32966 0.33359 Alpha virt. eigenvalues -- 0.33603 0.33871 0.34052 0.34312 0.34443 Alpha virt. eigenvalues -- 0.34950 0.34978 0.35142 0.35228 0.35686 Alpha virt. eigenvalues -- 0.36113 0.36243 0.36523 0.36652 0.36815 Alpha virt. eigenvalues -- 0.36946 0.37073 0.37267 0.37763 0.37827 Alpha virt. eigenvalues -- 0.38201 0.38485 0.38742 0.38877 0.38946 Alpha virt. eigenvalues -- 0.39500 0.39740 0.39815 0.40036 0.40355 Alpha virt. eigenvalues -- 0.40588 0.40861 0.41072 0.41426 0.41651 Alpha virt. eigenvalues -- 0.42028 0.42354 0.42429 0.42601 0.42790 Alpha virt. eigenvalues -- 0.43342 0.43473 0.43713 0.44102 0.44269 Alpha virt. eigenvalues -- 0.44468 0.44569 0.44939 0.45093 0.45378 Alpha virt. eigenvalues -- 0.45492 0.45644 0.46261 0.46289 0.46453 Alpha virt. eigenvalues -- 0.46874 0.47236 0.47774 0.47862 0.48190 Alpha virt. eigenvalues -- 0.48377 0.48683 0.48824 0.49046 0.49227 Alpha virt. eigenvalues -- 0.49481 0.49819 0.49975 0.50153 0.50430 Alpha virt. eigenvalues -- 0.50827 0.50909 0.51203 0.51875 0.52054 Alpha virt. eigenvalues -- 0.52690 0.52876 0.53091 0.53182 0.53410 Alpha virt. eigenvalues -- 0.53574 0.53936 0.54138 0.54273 0.54663 Alpha virt. eigenvalues -- 0.54839 0.55132 0.55311 0.55481 0.55788 Alpha virt. eigenvalues -- 0.56127 0.56347 0.56598 0.56889 0.57189 Alpha virt. eigenvalues -- 0.57508 0.57830 0.58288 0.58474 0.58980 Alpha virt. eigenvalues -- 0.59044 0.59632 0.59882 0.60163 0.60258 Alpha virt. eigenvalues -- 0.60738 0.61126 0.61330 0.61382 0.61822 Alpha virt. eigenvalues -- 0.62054 0.62124 0.62722 0.62836 0.62981 Alpha virt. eigenvalues -- 0.63527 0.63879 0.64011 0.64283 0.64597 Alpha virt. eigenvalues -- 0.64824 0.65106 0.65287 0.65443 0.66167 Alpha virt. eigenvalues -- 0.66529 0.66734 0.67100 0.67597 0.67638 Alpha virt. eigenvalues -- 0.67955 0.68410 0.68652 0.68945 0.69156 Alpha virt. eigenvalues -- 0.69486 0.69628 0.69760 0.69983 0.70133 Alpha virt. eigenvalues -- 0.70409 0.70971 0.71300 0.71656 0.72157 Alpha virt. eigenvalues -- 0.72535 0.72707 0.72917 0.73170 0.73274 Alpha virt. eigenvalues -- 0.73606 0.73718 0.73833 0.74364 0.74760 Alpha virt. eigenvalues -- 0.74935 0.75269 0.75381 0.75517 0.75751 Alpha virt. eigenvalues -- 0.75856 0.76101 0.76532 0.76806 0.77085 Alpha virt. eigenvalues -- 0.77312 0.77687 0.78136 0.78239 0.78516 Alpha virt. eigenvalues -- 0.78893 0.79206 0.79264 0.79766 0.79880 Alpha virt. eigenvalues -- 0.79961 0.80213 0.80576 0.80715 0.81259 Alpha virt. eigenvalues -- 0.81418 0.81965 0.82172 0.82309 0.82396 Alpha virt. eigenvalues -- 0.82615 0.82982 0.83449 0.83814 0.84137 Alpha virt. eigenvalues -- 0.84332 0.84695 0.84948 0.85401 0.85506 Alpha virt. eigenvalues -- 0.85942 0.86443 0.86821 0.86994 0.87214 Alpha virt. eigenvalues -- 0.87423 0.87571 0.87815 0.88494 0.88676 Alpha virt. eigenvalues -- 0.88771 0.89142 0.89446 0.90049 0.90127 Alpha virt. eigenvalues -- 0.90353 0.90514 0.90946 0.91126 0.91549 Alpha virt. eigenvalues -- 0.91611 0.92173 0.92646 0.92998 0.93108 Alpha virt. eigenvalues -- 0.93195 0.93595 0.93849 0.94256 0.94785 Alpha virt. eigenvalues -- 0.94956 0.95478 0.95828 0.96122 0.96346 Alpha virt. eigenvalues -- 0.96628 0.97251 0.97466 0.98024 0.98383 Alpha virt. eigenvalues -- 0.98653 0.99103 0.99680 1.00096 1.00311 Alpha virt. eigenvalues -- 1.00828 1.00976 1.01649 1.02256 1.02370 Alpha virt. eigenvalues -- 1.02747 1.03086 1.03609 1.03919 1.03989 Alpha virt. eigenvalues -- 1.04698 1.04717 1.05361 1.05780 1.06321 Alpha virt. eigenvalues -- 1.07039 1.07497 1.07910 1.08584 1.09013 Alpha virt. eigenvalues -- 1.09264 1.09589 1.09898 1.10715 1.10887 Alpha virt. eigenvalues -- 1.11625 1.11802 1.12679 1.12746 1.13056 Alpha virt. eigenvalues -- 1.13389 1.13665 1.14085 1.14568 1.15284 Alpha virt. eigenvalues -- 1.15532 1.15987 1.16129 1.16788 1.17392 Alpha virt. eigenvalues -- 1.18051 1.18401 1.18760 1.18932 1.20092 Alpha virt. eigenvalues -- 1.20474 1.20857 1.21136 1.21716 1.22121 Alpha virt. eigenvalues -- 1.22882 1.23135 1.23744 1.24140 1.25343 Alpha virt. eigenvalues -- 1.25981 1.26534 1.27096 1.27712 1.28708 Alpha virt. eigenvalues -- 1.28825 1.29269 1.29408 1.30044 1.30934 Alpha virt. eigenvalues -- 1.31557 1.32097 1.32272 1.32705 1.33147 Alpha virt. eigenvalues -- 1.33846 1.34052 1.34687 1.35038 1.35419 Alpha virt. eigenvalues -- 1.35948 1.36186 1.36286 1.36913 1.37584 Alpha virt. eigenvalues -- 1.37953 1.38663 1.38682 1.39096 1.39432 Alpha virt. eigenvalues -- 1.40009 1.40647 1.41092 1.41348 1.41823 Alpha virt. eigenvalues -- 1.41977 1.43006 1.43206 1.43719 1.43927 Alpha virt. eigenvalues -- 1.44162 1.44536 1.45136 1.45655 1.46298 Alpha virt. eigenvalues -- 1.47211 1.47752 1.48050 1.48442 1.48672 Alpha virt. eigenvalues -- 1.49506 1.50197 1.50665 1.50987 1.51416 Alpha virt. eigenvalues -- 1.51892 1.52922 1.53187 1.53497 1.53633 Alpha virt. eigenvalues -- 1.54407 1.54686 1.54820 1.55958 1.56070 Alpha virt. eigenvalues -- 1.57265 1.57427 1.57976 1.58066 1.58628 Alpha virt. eigenvalues -- 1.59089 1.59379 1.59662 1.60282 1.60485 Alpha virt. eigenvalues -- 1.61209 1.62226 1.62491 1.62895 1.63146 Alpha virt. eigenvalues -- 1.64054 1.64709 1.65774 1.65929 1.66247 Alpha virt. eigenvalues -- 1.66460 1.66936 1.67789 1.68032 1.68420 Alpha virt. eigenvalues -- 1.69260 1.69415 1.70473 1.70670 1.71226 Alpha virt. eigenvalues -- 1.71582 1.71708 1.72373 1.72712 1.73184 Alpha virt. eigenvalues -- 1.73757 1.74006 1.74750 1.75486 1.76177 Alpha virt. eigenvalues -- 1.76597 1.76831 1.77361 1.78160 1.78596 Alpha virt. eigenvalues -- 1.78938 1.79183 1.79808 1.80905 1.81132 Alpha virt. eigenvalues -- 1.81579 1.81979 1.82502 1.83148 1.83564 Alpha virt. eigenvalues -- 1.83992 1.84762 1.84844 1.85909 1.86299 Alpha virt. eigenvalues -- 1.87098 1.87459 1.87725 1.88283 1.89316 Alpha virt. eigenvalues -- 1.89788 1.90001 1.90670 1.90976 1.92418 Alpha virt. eigenvalues -- 1.93834 1.94426 1.94687 1.95246 1.96233 Alpha virt. eigenvalues -- 1.97020 1.97985 1.98313 1.99084 1.99152 Alpha virt. eigenvalues -- 1.99957 2.00178 2.00610 2.01227 2.02529 Alpha virt. eigenvalues -- 2.03543 2.04487 2.05226 2.06106 2.06800 Alpha virt. eigenvalues -- 2.06974 2.08489 2.08834 2.09349 2.09704 Alpha virt. eigenvalues -- 2.10876 2.10986 2.11590 2.12398 2.13106 Alpha virt. eigenvalues -- 2.14411 2.15112 2.15717 2.16384 2.16683 Alpha virt. eigenvalues -- 2.17493 2.17901 2.19080 2.19766 2.20085 Alpha virt. eigenvalues -- 2.21175 2.21873 2.22002 2.22867 2.23802 Alpha virt. eigenvalues -- 2.24068 2.24677 2.25613 2.25838 2.27060 Alpha virt. eigenvalues -- 2.27260 2.28053 2.29906 2.30213 2.30908 Alpha virt. eigenvalues -- 2.31367 2.32016 2.33031 2.33492 2.33949 Alpha virt. eigenvalues -- 2.35131 2.36277 2.36476 2.37646 2.38896 Alpha virt. eigenvalues -- 2.39136 2.39917 2.40476 2.41384 2.42451 Alpha virt. eigenvalues -- 2.43649 2.44620 2.44851 2.46083 2.46791 Alpha virt. eigenvalues -- 2.47015 2.47475 2.48346 2.49854 2.50045 Alpha virt. eigenvalues -- 2.51429 2.51499 2.52702 2.52948 2.55120 Alpha virt. eigenvalues -- 2.56000 2.56893 2.58988 2.59316 2.61228 Alpha virt. eigenvalues -- 2.61598 2.62450 2.64684 2.66968 2.67566 Alpha virt. eigenvalues -- 2.68192 2.68834 2.69131 2.70145 2.71207 Alpha virt. eigenvalues -- 2.73009 2.73743 2.74420 2.75356 2.75704 Alpha virt. eigenvalues -- 2.76201 2.76973 2.78038 2.78265 2.79674 Alpha virt. eigenvalues -- 2.80715 2.82043 2.82305 2.83101 2.83964 Alpha virt. eigenvalues -- 2.84548 2.85286 2.86521 2.86907 2.87196 Alpha virt. eigenvalues -- 2.88720 2.89824 2.90297 2.91024 2.91586 Alpha virt. eigenvalues -- 2.92864 2.93540 2.94377 2.95268 2.95948 Alpha virt. eigenvalues -- 2.96143 2.96890 2.97578 2.98000 2.98249 Alpha virt. eigenvalues -- 2.98922 3.00387 3.00985 3.01793 3.02095 Alpha virt. eigenvalues -- 3.03188 3.03283 3.03757 3.05137 3.06060 Alpha virt. eigenvalues -- 3.06412 3.07308 3.07895 3.08578 3.09096 Alpha virt. eigenvalues -- 3.09307 3.10702 3.11261 3.11639 3.12149 Alpha virt. eigenvalues -- 3.12735 3.13656 3.14307 3.14729 3.15480 Alpha virt. eigenvalues -- 3.16077 3.17262 3.17811 3.18924 3.19460 Alpha virt. eigenvalues -- 3.19926 3.20342 3.21147 3.21354 3.21718 Alpha virt. eigenvalues -- 3.22470 3.22813 3.23472 3.23752 3.25054 Alpha virt. eigenvalues -- 3.25780 3.26683 3.27080 3.27834 3.28559 Alpha virt. eigenvalues -- 3.29468 3.29588 3.30100 3.30843 3.31704 Alpha virt. eigenvalues -- 3.32257 3.32780 3.33304 3.33478 3.33887 Alpha virt. eigenvalues -- 3.34997 3.35097 3.36168 3.36651 3.36799 Alpha virt. eigenvalues -- 3.37366 3.37870 3.38770 3.39045 3.39810 Alpha virt. eigenvalues -- 3.40225 3.40665 3.40957 3.41583 3.42243 Alpha virt. eigenvalues -- 3.43098 3.43587 3.44085 3.44415 3.45930 Alpha virt. eigenvalues -- 3.46203 3.46708 3.47064 3.47292 3.47677 Alpha virt. eigenvalues -- 3.48425 3.48602 3.49111 3.49710 3.50364 Alpha virt. eigenvalues -- 3.50907 3.51389 3.52297 3.52987 3.53293 Alpha virt. eigenvalues -- 3.53631 3.53802 3.55102 3.55903 3.56209 Alpha virt. eigenvalues -- 3.56491 3.57122 3.57672 3.58368 3.59015 Alpha virt. eigenvalues -- 3.59517 3.59748 3.60207 3.60581 3.61170 Alpha virt. eigenvalues -- 3.61447 3.62571 3.63101 3.64705 3.64917 Alpha virt. eigenvalues -- 3.65127 3.65674 3.65866 3.67022 3.67159 Alpha virt. eigenvalues -- 3.67335 3.67791 3.68964 3.69243 3.70495 Alpha virt. eigenvalues -- 3.70858 3.71018 3.72531 3.73152 3.73579 Alpha virt. eigenvalues -- 3.73963 3.74208 3.75250 3.75428 3.76366 Alpha virt. eigenvalues -- 3.76547 3.77578 3.77820 3.78783 3.78869 Alpha virt. eigenvalues -- 3.79791 3.80645 3.81307 3.81727 3.82480 Alpha virt. eigenvalues -- 3.83124 3.83384 3.83768 3.84768 3.84982 Alpha virt. eigenvalues -- 3.85612 3.86250 3.87349 3.87765 3.88470 Alpha virt. eigenvalues -- 3.88837 3.89424 3.89945 3.90669 3.91492 Alpha virt. eigenvalues -- 3.92018 3.92635 3.93927 3.94127 3.94527 Alpha virt. eigenvalues -- 3.95436 3.96734 3.97801 3.99130 3.99530 Alpha virt. eigenvalues -- 4.00145 4.00452 4.01118 4.01856 4.03009 Alpha virt. eigenvalues -- 4.03497 4.04738 4.05117 4.05261 4.05685 Alpha virt. eigenvalues -- 4.06422 4.07174 4.07821 4.08426 4.08862 Alpha virt. eigenvalues -- 4.09343 4.10006 4.10409 4.10861 4.11974 Alpha virt. eigenvalues -- 4.12555 4.13126 4.13392 4.13764 4.15314 Alpha virt. eigenvalues -- 4.15518 4.15720 4.16520 4.17042 4.17509 Alpha virt. eigenvalues -- 4.18529 4.19014 4.19713 4.20121 4.20609 Alpha virt. eigenvalues -- 4.20888 4.21738 4.22166 4.22425 4.22815 Alpha virt. eigenvalues -- 4.23484 4.24202 4.24724 4.25025 4.25423 Alpha virt. eigenvalues -- 4.26095 4.26491 4.27032 4.28046 4.28356 Alpha virt. eigenvalues -- 4.28712 4.29648 4.29699 4.30711 4.31046 Alpha virt. eigenvalues -- 4.32003 4.32295 4.33103 4.34038 4.34343 Alpha virt. eigenvalues -- 4.34734 4.35159 4.35824 4.36466 4.36817 Alpha virt. eigenvalues -- 4.37342 4.37658 4.38488 4.38969 4.39681 Alpha virt. eigenvalues -- 4.40339 4.40908 4.41468 4.42099 4.42494 Alpha virt. eigenvalues -- 4.42634 4.43276 4.44113 4.44498 4.44626 Alpha virt. eigenvalues -- 4.46155 4.46653 4.46964 4.47438 4.48302 Alpha virt. eigenvalues -- 4.48402 4.49208 4.50573 4.51045 4.51577 Alpha virt. eigenvalues -- 4.52036 4.52236 4.53124 4.53365 4.53610 Alpha virt. eigenvalues -- 4.54217 4.55415 4.56031 4.58071 4.58555 Alpha virt. eigenvalues -- 4.59435 4.60128 4.60616 4.61558 4.62184 Alpha virt. eigenvalues -- 4.62684 4.63444 4.64011 4.64943 4.65618 Alpha virt. eigenvalues -- 4.67044 4.68391 4.68421 4.69341 4.69971 Alpha virt. eigenvalues -- 4.71246 4.72050 4.72717 4.73759 4.74310 Alpha virt. eigenvalues -- 4.75245 4.75957 4.76633 4.77409 4.78151 Alpha virt. eigenvalues -- 4.78747 4.80368 4.81287 4.81682 4.82028 Alpha virt. eigenvalues -- 4.82154 4.83173 4.83934 4.84354 4.85265 Alpha virt. eigenvalues -- 4.86183 4.87387 4.87864 4.88767 4.89426 Alpha virt. eigenvalues -- 4.90234 4.91516 4.92913 4.93184 4.93787 Alpha virt. eigenvalues -- 4.94344 4.94836 4.96427 4.96896 4.98066 Alpha virt. eigenvalues -- 4.98255 4.99126 5.00213 5.01386 5.01847 Alpha virt. eigenvalues -- 5.02377 5.04106 5.05458 5.05594 5.06812 Alpha virt. eigenvalues -- 5.07554 5.09607 5.10237 5.11066 5.12004 Alpha virt. eigenvalues -- 5.13385 5.13902 5.14428 5.14954 5.15456 Alpha virt. eigenvalues -- 5.15730 5.16292 5.16494 5.18216 5.19448 Alpha virt. eigenvalues -- 5.20076 5.20853 5.21414 5.22686 5.23313 Alpha virt. eigenvalues -- 5.23837 5.25003 5.25524 5.26312 5.26590 Alpha virt. eigenvalues -- 5.27455 5.27989 5.28679 5.28941 5.29722 Alpha virt. eigenvalues -- 5.31643 5.31863 5.32446 5.32630 5.34054 Alpha virt. eigenvalues -- 5.34514 5.36645 5.37281 5.38642 5.38853 Alpha virt. eigenvalues -- 5.39054 5.40259 5.40756 5.41308 5.41868 Alpha virt. eigenvalues -- 5.42543 5.43510 5.43964 5.44942 5.45058 Alpha virt. eigenvalues -- 5.45564 5.46362 5.47064 5.47812 5.48519 Alpha virt. eigenvalues -- 5.48886 5.50384 5.51937 5.52327 5.54162 Alpha virt. eigenvalues -- 5.54542 5.55350 5.56346 5.57064 5.58067 Alpha virt. eigenvalues -- 5.59373 5.60401 5.61807 5.62553 5.62959 Alpha virt. eigenvalues -- 5.65059 5.66066 5.66480 5.67504 5.68911 Alpha virt. eigenvalues -- 5.69906 5.70569 5.70854 5.71016 5.71840 Alpha virt. eigenvalues -- 5.72818 5.73232 5.73383 5.73971 5.74696 Alpha virt. eigenvalues -- 5.75650 5.76007 5.76319 5.77175 5.78408 Alpha virt. eigenvalues -- 5.79075 5.80288 5.80823 5.81175 5.82567 Alpha virt. eigenvalues -- 5.83458 5.86185 5.88074 5.88576 5.89566 Alpha virt. eigenvalues -- 5.91171 5.92839 5.94694 5.96022 5.96694 Alpha virt. eigenvalues -- 5.97923 5.99274 6.01644 6.03480 6.05667 Alpha virt. eigenvalues -- 6.07607 6.08243 6.11994 6.14689 6.15289 Alpha virt. eigenvalues -- 6.20116 6.35172 6.38022 6.41832 6.49011 Alpha virt. eigenvalues -- 6.55279 6.56078 6.63645 6.64044 6.66415 Alpha virt. eigenvalues -- 6.66624 6.66739 6.68612 6.69066 6.74716 Alpha virt. eigenvalues -- 6.77260 6.78745 6.82019 6.86149 6.87778 Alpha virt. eigenvalues -- 6.89743 6.90849 6.93424 6.94262 6.95298 Alpha virt. eigenvalues -- 6.98087 7.01009 7.03177 7.09670 7.12905 Alpha virt. eigenvalues -- 7.17619 7.19325 7.21379 7.23401 7.28771 Alpha virt. eigenvalues -- 7.51243 7.61592 7.64051 7.65362 7.77147 Alpha virt. eigenvalues -- 7.82331 7.85261 7.92900 7.95249 8.11449 Alpha virt. eigenvalues -- 8.25680 8.36942 8.40749 8.44186 8.44958 Alpha virt. eigenvalues -- 8.53674 9.80552 9.98208 10.31316 11.20058 Alpha virt. eigenvalues -- 11.29660 11.37402 23.20014 23.38832 23.63121 Alpha virt. eigenvalues -- 23.66719 23.79975 23.81808 23.85750 23.89756 Alpha virt. eigenvalues -- 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14 H 0.037580 -0.017353 0.011698 -0.091842 0.303745 -0.015649 15 H -0.037081 -0.089160 -0.012499 -0.038267 -0.093051 0.102747 16 H -0.182272 -0.044773 -0.005678 -0.033228 0.130481 0.406882 17 C -0.355509 0.016702 0.038085 -0.010843 0.014136 -0.040613 18 C -0.345456 0.176594 -0.008690 0.052629 -0.071857 0.087537 19 H 0.001333 -0.025010 -0.005505 0.000227 0.000898 0.001275 20 H -0.052540 0.027636 -0.025980 0.004806 -0.004509 0.005222 21 C -0.055477 -0.061315 -0.049437 -0.000919 0.003990 0.005986 22 C -0.034296 -0.018314 -0.000177 0.000089 -0.000857 -0.017357 23 H -0.323856 0.027787 -0.005969 0.012610 -0.020598 -0.022009 24 H 0.014559 0.007805 -0.005228 -0.001382 -0.000284 0.003174 25 H 0.008134 -0.010785 -0.001073 -0.000634 0.000503 -0.002326 26 H -0.177070 0.009673 -0.003901 0.007855 -0.000585 -0.026308 27 H -0.135588 -0.015295 -0.077921 -0.021888 -0.038162 -0.045570 28 H 0.002651 -0.000574 0.026426 0.007937 -0.002221 0.038516 29 O -0.041699 -0.000357 0.000314 0.000963 -0.003084 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H 0.000001 25 H 0.000001 26 H -0.001525 27 H 0.001159 28 H -0.000038 29 O 0.006774 30 H 0.000049 31 C -0.000156 32 H -0.000000 33 H -0.000005 34 H 0.000087 35 S 0.015605 36 O 0.000137 37 O -0.054846 38 C -0.003802 39 H 0.000484 40 H 0.000144 41 H -0.000554 42 H -0.003472 43 Cl -0.005399 44 H 0.077165 45 H 0.000169 46 O 0.000660 47 H 0.005784 48 O 0.092509 49 H 0.493610 Mulliken charges: 1 1 C 1.137081 2 C -0.290223 3 C -0.475017 4 C -0.728943 5 C -0.664117 6 C -0.445661 7 C -0.604401 8 H 0.595406 9 H 0.285010 10 H 0.245109 11 H 0.334287 12 H 0.257733 13 H 0.228601 14 H 0.268299 15 H 0.488728 16 H -0.101545 17 C -1.293999 18 C -0.149554 19 H 0.303128 20 H 0.302604 21 C -0.752658 22 C 0.496359 23 H 0.178908 24 H 0.367807 25 H 0.308041 26 H -0.035861 27 H 0.323843 28 H 0.479806 29 O -0.272797 30 H 0.284860 31 C -1.127144 32 H 0.301552 33 H 0.261762 34 H 0.238939 35 S 1.274387 36 O -0.692560 37 O -0.705994 38 C -0.829898 39 H 0.299722 40 H 0.272263 41 H 0.232613 42 H 0.176031 43 Cl -0.769781 44 H 0.270988 45 H 0.235358 46 O -0.577086 47 H 0.340877 48 O -0.649623 49 H 0.376761 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.137081 2 C 0.305184 3 C 0.055102 4 C -0.136923 5 C -0.167217 6 C -0.058478 7 C 0.001330 17 C -0.526211 18 C 0.029354 21 C -0.076810 22 C 0.781219 29 O -0.096766 31 C -0.324891 35 S 1.274387 36 O -0.692560 37 O -0.705994 38 C -0.025300 43 Cl -0.769781 46 O -0.000851 48 O -0.001875 APT charges: 1 1 C 0.054230 2 C 0.128161 3 C 0.085238 4 C 0.126976 5 C 0.077513 6 C 0.102707 7 C 0.030853 8 H -0.059258 9 H -0.030722 10 H -0.046222 11 H -0.052569 12 H -0.051197 13 H 0.005481 14 H -0.046218 15 H -0.043801 16 H -0.008219 17 C -0.042746 18 C 0.074226 19 H -0.009319 20 H -0.000888 21 C -0.109936 22 C 0.569063 23 H 0.061390 24 H 0.013103 25 H 0.087770 26 H 0.024993 27 H 0.046017 28 H -0.014953 29 O -1.409019 30 H 0.080236 31 C -0.141126 32 H 0.044487 33 H 0.045790 34 H 0.083915 35 S 2.805346 36 O -1.110047 37 O -1.151855 38 C -0.237966 39 H 0.062307 40 H 0.069330 41 H 0.055564 42 H 0.840134 43 Cl -1.053655 44 H 0.442154 45 H 0.390819 46 O -0.794541 47 H 0.424390 48 O -0.841008 49 H 0.423074 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054230 2 C 0.068903 3 C 0.008294 4 C 0.023210 5 C 0.036775 6 C 0.050687 7 C 0.020646 17 C 0.013311 18 C 0.135616 21 C -0.009063 22 C 0.649299 29 O -0.568885 31 C 0.033065 35 S 2.805346 36 O -1.110047 37 O -1.151855 38 C -0.050766 43 Cl -1.053655 46 O 0.020668 48 O 0.024220 Electronic spatial extent (au): = 7485.8932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2404 Y= -17.5648 Z= -0.3888 Tot= 21.4127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.1336 YY= -149.1280 ZZ= -151.9514 XY= -8.4959 XZ= -11.4698 YZ= -20.4866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.2707 YY= -7.7237 ZZ= -10.5471 XY= -8.4959 XZ= -11.4698 YZ= -20.4866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8909 YYY= -193.6530 ZZZ= -17.7678 XYY= -58.0733 XXY= -110.3807 XXZ= -34.4802 XZZ= -47.9081 YZZ= -35.9071 YYZ= 2.5961 XYZ= -4.0753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4837.0401 YYYY= -3417.9561 ZZZZ= -1380.4856 XXXY= -180.9239 XXXZ= -203.3101 YYYX= -25.7477 YYYZ= -184.7730 ZZZX= -116.1882 ZZZY= -70.4983 XXYY= -1372.8808 XXZZ= -1195.3697 YYZZ= -781.8285 XXYZ= -36.4933 YYXZ= -12.0803 ZZXY= -32.7805 N-N= 2.221735400224D+03 E-N=-8.559851437693D+03 KE= 1.741729189146D+03 Exact polarizability: 291.697 -8.634 290.526 5.609 -7.777 264.288 Approx polarizability: 238.683 -0.930 238.768 3.475 -2.660 232.367 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027374 -0.000018050 -0.000034140 2 6 0.000024965 -0.000057936 -0.000006450 3 6 0.000008209 0.000005005 0.000014042 4 6 0.000011507 -0.000010475 -0.000013191 5 6 -0.000028590 0.000021600 0.000020119 6 6 0.000005414 0.000001153 -0.000022960 7 6 0.000002233 -0.000008645 0.000001639 8 1 0.000015451 0.000034460 0.000082756 9 1 0.000009334 -0.000047415 -0.000059655 10 1 0.000076855 -0.000004961 0.000017061 11 1 0.000013951 0.000022472 0.000064674 12 1 0.000006908 -0.000035943 -0.000005695 13 1 -0.000027443 -0.000046363 -0.000072469 14 1 -0.000035108 -0.000005273 0.000026079 15 1 0.000010963 0.000052590 0.000076180 16 1 -0.000075330 0.000012910 0.000000457 17 6 0.000040267 -0.000046324 -0.000002925 18 6 0.000151788 -0.000093946 0.000334678 19 1 0.000062496 0.000042906 0.000024613 20 1 0.000018442 -0.000028785 -0.000065943 21 6 -0.000055520 -0.000376335 0.000068933 22 6 -0.000229452 0.000089785 -0.000286572 23 1 0.000061318 0.000072008 0.000189911 24 1 0.000065002 0.000253515 0.000317265 25 1 -0.000044796 0.000104427 -0.000356179 26 1 -0.000136741 0.000026571 0.000012850 27 1 0.000025909 0.000005980 -0.000021134 28 1 0.000022795 0.000024645 -0.000061487 29 8 0.000201099 0.000059397 -0.000109096 30 1 -0.000014830 -0.000089673 -0.000234349 31 6 0.000461719 -0.000208179 -0.000074244 32 1 0.000135490 0.000240179 -0.000436212 33 1 0.000114003 0.000249323 0.000605836 34 1 -0.001033139 -0.000397741 0.000279144 35 16 -0.000080238 0.000012037 -0.000155501 36 8 0.000254371 0.000366614 -0.000105790 37 8 -0.000003997 -0.000195867 0.000095857 38 6 0.000017913 0.000000613 0.000011298 39 1 -0.000027624 0.000007550 0.000041285 40 1 -0.000047242 -0.000084765 -0.000058706 41 1 -0.000005445 0.000070659 -0.000062201 42 1 -0.000004548 -0.000020210 -0.000014246 43 17 0.000007275 -0.000001027 -0.000043783 44 1 -0.000039231 0.000026802 -0.000091347 45 1 -0.000064178 0.000085578 -0.000087463 46 8 0.000075350 -0.000089450 0.000040150 47 1 -0.000012010 0.000000836 0.000044751 48 8 0.000013575 -0.000071677 0.000058633 49 1 0.000023488 0.000049429 0.000053524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033139 RMS 0.000157851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 3 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00004 0.00013 0.00022 0.00029 0.00033 Eigenvalues --- 0.00053 0.00066 0.00104 0.00124 0.00143 Eigenvalues --- 0.00150 0.00182 0.00189 0.00224 0.00269 Eigenvalues --- 0.00309 0.00317 0.00442 0.00474 0.00506 Eigenvalues --- 0.00524 0.00574 0.00633 0.00758 0.00919 Eigenvalues --- 0.00958 0.00998 0.01182 0.01227 0.01406 Eigenvalues --- 0.01454 0.01625 0.01939 0.01962 0.02001 Eigenvalues --- 0.02296 0.02367 0.02391 0.02571 0.03057 Eigenvalues --- 0.03222 0.03357 0.03658 0.03789 0.03957 Eigenvalues --- 0.04015 0.04493 0.04579 0.04693 0.04888 Eigenvalues --- 0.04996 0.05054 0.05236 0.05336 0.05465 Eigenvalues --- 0.05533 0.05694 0.05866 0.06171 0.06292 Eigenvalues --- 0.06418 0.06596 0.06789 0.07160 0.07811 Eigenvalues --- 0.08274 0.08524 0.08604 0.09000 0.09794 Eigenvalues --- 0.10361 0.10473 0.10678 0.10907 0.11155 Eigenvalues --- 0.11354 0.11515 0.12092 0.13315 0.14003 Eigenvalues --- 0.14831 0.15424 0.15801 0.16176 0.16706 Eigenvalues --- 0.16820 0.17116 0.17747 0.18042 0.18633 Eigenvalues --- 0.19609 0.19694 0.21128 0.21562 0.23649 Eigenvalues --- 0.23735 0.27646 0.27754 0.32215 0.34683 Eigenvalues --- 0.37296 0.39860 0.44231 0.46097 0.51867 Eigenvalues --- 0.54013 0.55697 0.61032 0.63136 0.65655 Eigenvalues --- 0.66179 0.66940 0.71485 0.73238 0.74605 Eigenvalues --- 0.77291 0.77367 0.77894 0.78070 0.80155 Eigenvalues --- 0.81333 0.82537 0.83900 0.84647 0.85467 Eigenvalues --- 0.85900 0.86049 0.87016 0.87140 0.87498 Eigenvalues --- 0.88450 0.89130 0.90857 0.92722 0.93884 Eigenvalues --- 0.96970 1.07907 1.14145 1.16879 1.22256 Eigenvalues --- 1.61950 Eigenvectors required to have negative eigenvalues: X30 Y25 Z24 X23 Z34 1 0.29369 0.25666 0.25297 -0.24944 -0.19849 Z25 Y39 X22 X24 X41 1 0.19380 0.16120 0.15344 -0.15184 0.14944 RFO step: Lambda0=1.487310156D-04 Lambda=-1.05075646D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 B after Tr= -0.000267 -0.002067 0.001656 Rot= 1.000000 -0.000307 0.000432 -0.000063 Ang= -0.06 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.30632 0.00003 0.00000 0.00234 0.00207 -3.30426 Y1 -0.10088 -0.00002 0.00000 -0.00217 -0.00467 -0.10555 Z1 0.03392 -0.00003 0.00000 -0.01098 -0.01224 0.02168 X2 -6.17206 0.00002 0.00000 -0.00335 -0.00318 -6.17524 Y2 -0.39185 -0.00006 0.00000 0.01023 0.00766 -0.38419 Z2 -0.46220 -0.00001 0.00000 0.01436 0.01044 -0.45176 X3 -7.54221 0.00001 0.00000 0.00981 0.00973 -7.53248 Y3 2.12283 0.00001 0.00000 0.01729 0.01458 2.13741 Z3 -0.52960 0.00001 0.00000 0.01262 0.00908 -0.52051 X4 -6.39111 0.00001 0.00000 0.00032 0.00187 -6.38924 Y4 3.74316 -0.00001 0.00000 -0.00019 -0.00145 3.74171 Z4 -2.63641 -0.00001 0.00000 -0.00579 -0.00736 -2.64376 X5 -3.51879 -0.00003 0.00000 0.00328 0.00462 -3.51417 Y5 4.00004 0.00002 0.00000 -0.01356 -0.01457 3.98547 Z5 -2.41010 0.00002 0.00000 -0.03048 -0.02941 -2.43952 X6 -2.16132 0.00001 0.00000 -0.00766 -0.00625 -2.16757 Y6 1.45692 0.00000 0.00000 -0.01910 -0.02012 1.43680 Z6 -2.12973 -0.00002 0.00000 -0.02838 -0.02772 -2.15745 X7 -7.00418 0.00000 0.00000 0.00100 -0.00019 -7.00437 Y7 -2.42716 -0.00001 0.00000 0.02513 0.02131 -2.40585 Z7 1.38525 0.00000 0.00000 0.03250 0.02663 1.41188 X8 -6.34211 0.00002 0.00000 -0.02384 -0.02193 -6.36404 Y8 -1.21673 0.00003 0.00000 0.00107 -0.00036 -1.21710 Z8 -2.35736 0.00008 0.00000 0.02038 0.01579 -2.34157 X9 -7.39206 0.00001 0.00000 0.03104 0.02926 -7.36281 Y9 3.08116 -0.00005 0.00000 0.02611 0.02231 3.10348 Z9 1.29332 -0.00006 0.00000 0.00608 0.00329 1.29661 X10 -9.55199 0.00008 0.00000 0.00524 0.00548 -9.54651 Y10 1.82382 -0.00000 0.00000 0.02624 0.02348 1.84730 Z10 -0.88456 0.00002 0.00000 0.03173 0.02628 -0.85829 X11 -6.85244 0.00001 0.00000 -0.01902 -0.01580 -6.86824 Y11 2.86777 0.00002 0.00000 -0.00779 -0.00800 2.85977 Z11 -4.45288 0.00006 0.00000 0.00290 0.00038 -4.45250 X12 -7.25505 0.00001 0.00000 0.00977 0.01108 -7.24397 Y12 5.61443 -0.00004 0.00000 0.00409 0.00274 5.61717 Z12 -2.64487 -0.00001 0.00000 -0.00896 -0.01011 -2.65498 X13 -3.04947 -0.00003 0.00000 0.02171 0.02151 -3.02796 Y13 5.20263 -0.00005 0.00000 -0.00762 -0.00955 5.19308 Z13 -0.80205 -0.00007 0.00000 -0.04044 -0.03821 -0.84026 X14 -2.77927 -0.00004 0.00000 -0.00542 -0.00275 -2.78203 Y14 4.96043 -0.00001 0.00000 -0.02605 -0.02594 4.93449 Z14 -4.07794 0.00003 0.00000 -0.04145 -0.03916 -4.11710 X15 -2.33398 0.00001 0.00000 -0.02796 -0.02490 -2.35887 Y15 0.38722 0.00005 0.00000 -0.02709 -0.02705 0.36017 Z15 -3.89103 0.00008 0.00000 -0.02139 -0.02156 -3.91259 X16 -0.15129 -0.00008 0.00000 -0.00334 -0.00223 -0.15351 Y16 1.77169 0.00001 0.00000 -0.02816 -0.02911 1.74258 Z16 -1.80291 0.00000 0.00000 -0.04698 -0.04439 -1.84730 X17 -2.69670 0.00004 0.00000 0.02887 0.02625 -2.67045 Y17 1.12212 -0.00005 0.00000 0.00700 0.00302 1.12514 Z17 2.58448 -0.00000 0.00000 -0.02211 -0.02206 2.56242 X18 -2.45777 0.00015 0.00000 -0.01251 -0.01236 -2.47013 Y18 -2.83806 -0.00009 0.00000 -0.00628 -0.00862 -2.84668 Z18 -0.05959 0.00033 0.00000 -0.00506 -0.00729 -0.06688 X19 -8.84750 0.00006 0.00000 -0.00725 -0.00794 -8.85544 Y19 -3.22020 0.00004 0.00000 0.03307 0.02928 -3.19091 Z19 0.91961 0.00002 0.00000 0.05201 0.04406 0.96367 X20 -7.10530 0.00002 0.00000 0.02038 0.01744 -7.08786 Y20 -1.72218 -0.00003 0.00000 0.03646 0.03144 -1.69075 Z20 3.31514 -0.00007 0.00000 0.02922 0.02372 3.33886 X21 -5.05129 -0.00006 0.00000 -0.01362 -0.01435 -5.06563 Y21 -4.54476 -0.00038 0.00000 0.01236 0.00891 -4.53584 Z21 1.16954 0.00007 0.00000 0.02856 0.02305 1.19259 X22 -1.50214 -0.00023 0.00000 -0.00556 -0.00695 -1.50909 Y22 -4.22870 0.00009 0.00000 -0.00458 -0.00802 -4.23672 Z22 1.93908 -0.00029 0.00000 -0.00816 -0.01041 1.92867 X23 -2.14629 0.00006 0.00000 -0.03691 -0.03504 -2.18132 Y23 -3.60914 0.00007 0.00000 -0.01725 -0.01840 -3.62753 Z23 -1.93285 0.00019 0.00000 -0.00449 -0.00695 -1.93980 X24 -5.35148 0.00007 0.00000 -0.03397 -0.03321 -5.38469 Y24 -5.87965 0.00025 0.00000 0.00697 0.00442 -5.87523 Z24 -0.35778 0.00032 0.00000 0.03823 0.03163 -0.32615 X25 -4.92296 -0.00004 0.00000 -0.00599 -0.00809 -4.93105 Y25 -5.63992 0.00010 0.00000 0.02118 0.01668 -5.62325 Z25 2.91506 -0.00036 0.00000 0.03259 0.02654 2.94160 X26 -0.66107 -0.00014 0.00000 0.03108 0.02820 -0.63287 Y26 1.10683 0.00003 0.00000 0.00005 -0.00386 1.10297 Z26 2.90369 0.00001 0.00000 -0.03772 -0.03593 2.86775 X27 -3.29258 0.00003 0.00000 0.03814 0.03524 -3.25734 Y27 3.08506 0.00001 0.00000 0.00993 0.00585 3.09091 Z27 2.61942 -0.00002 0.00000 -0.02682 -0.02607 2.59334 X28 -3.60373 0.00002 0.00000 0.03780 0.03391 -3.56982 Y28 0.18247 0.00002 0.00000 0.01830 0.01322 0.19569 Z28 4.17666 -0.00006 0.00000 -0.01054 -0.01184 4.16481 X29 3.23189 0.00020 0.00000 0.01968 0.01891 3.25080 Y29 -1.44669 0.00006 0.00000 -0.04127 -0.04342 -1.49010 Z29 0.80460 -0.00011 0.00000 -0.00397 -0.00042 0.80418 X30 -1.46424 -0.00001 0.00000 0.01801 0.01491 -1.44933 Y30 -3.36374 -0.00009 0.00000 0.00318 -0.00139 -3.36513 Z30 3.79436 -0.00023 0.00000 -0.01261 -0.01427 3.78009 X31 -0.23767 0.00046 0.00000 -0.02473 -0.02557 -0.26323 Y31 -6.70655 -0.00021 0.00000 -0.01453 -0.01764 -6.72420 Z31 1.65972 -0.00007 0.00000 -0.00862 -0.01132 1.64839 X32 -0.69764 0.00014 0.00000 -0.03777 -0.03979 -0.73743 Y32 -7.97313 0.00024 0.00000 -0.01214 -0.01626 -7.98940 Z32 3.21343 -0.00044 0.00000 -0.01135 -0.01524 3.19819 X33 -0.64110 0.00011 0.00000 -0.02982 -0.02898 -0.67008 Y33 -7.58786 0.00025 0.00000 -0.01011 -0.01216 -7.60002 Z33 -0.15390 0.00061 0.00000 -0.00861 -0.01220 -0.16610 X34 1.78937 -0.00103 0.00000 -0.02279 -0.02375 1.76562 Y34 -6.30748 -0.00040 0.00000 -0.03363 -0.03654 -6.34402 Z34 1.73618 0.00028 0.00000 -0.00216 -0.00287 1.73331 X35 4.51414 -0.00008 0.00000 0.02523 0.02676 4.54090 Y35 -1.96202 0.00001 0.00000 -0.00561 -0.00600 -1.96802 Z35 -1.77891 -0.00016 0.00000 -0.00822 -0.00385 -1.78277 X36 3.24726 0.00025 0.00000 0.05918 0.06188 3.30914 Y36 -4.11574 0.00037 0.00000 -0.01962 -0.01952 -4.13526 Z36 -2.81434 -0.00011 0.00000 -0.01938 -0.01741 -2.83175 X37 4.57139 -0.00000 0.00000 -0.01312 -0.01060 4.56078 Y37 0.30594 -0.00020 0.00000 0.00396 0.00448 0.31042 Z37 -3.27000 0.00010 0.00000 0.00495 0.01074 -3.25926 X38 7.63286 0.00002 0.00000 0.03950 0.04042 7.67328 Y38 -2.76243 0.00000 0.00000 0.04152 0.04102 -2.72140 Z38 -0.95995 0.00001 0.00000 -0.01639 -0.00978 -0.96973 X39 8.65244 -0.00003 0.00000 0.04388 0.04635 8.69879 Y39 -3.14194 0.00001 0.00000 0.06941 0.07012 -3.07182 Z39 -2.70287 0.00004 0.00000 -0.01980 -0.01252 -2.71539 X40 8.46643 -0.00005 0.00000 0.01386 0.01371 8.48014 Y40 -1.16536 -0.00008 0.00000 0.04948 0.04848 -1.11688 Z40 0.03100 -0.00006 0.00000 -0.00798 0.00032 0.03132 X41 7.58842 -0.00001 0.00000 0.06924 0.06935 7.65777 Y41 -4.42908 0.00007 0.00000 0.03374 0.03251 -4.39656 Z41 0.23825 -0.00006 0.00000 -0.02640 -0.02083 0.21742 X42 3.91503 -0.00000 0.00000 -0.00559 -0.00739 3.90765 Y42 0.08857 -0.00002 0.00000 -0.03590 -0.03855 0.05002 Z42 1.75724 -0.00001 0.00000 0.00453 0.00959 1.76683 X43 5.06828 0.00001 0.00000 -0.05687 -0.06078 5.00750 Y43 2.76024 -0.00000 0.00000 -0.02828 -0.03206 2.72819 Z43 3.78935 -0.00004 0.00000 0.02700 0.03466 3.82401 X44 4.87634 -0.00004 0.00000 -0.02309 -0.02406 4.85228 Y44 4.91990 0.00003 0.00000 -0.01836 -0.01987 4.90003 Z44 0.04007 -0.00009 0.00000 0.04075 0.04961 0.08969 X45 1.40359 -0.00006 0.00000 -0.05424 -0.05802 1.34557 Y45 5.74872 0.00009 0.00000 0.00708 0.00321 5.75193 Z45 3.20989 -0.00009 0.00000 0.01111 0.01746 3.22735 X46 0.49986 0.00008 0.00000 -0.02614 -0.02915 0.47070 Y46 6.92537 -0.00009 0.00000 0.01844 0.01511 6.94048 Z46 2.15481 0.00004 0.00000 0.00041 0.00674 2.16155 X47 1.32291 -0.00001 0.00000 -0.00630 -0.00790 1.31501 Y47 6.70016 0.00000 0.00000 0.01161 0.00937 6.70953 Z47 0.54051 0.00004 0.00000 0.01126 0.01818 0.55869 X48 4.24643 0.00001 0.00000 -0.00500 -0.00464 4.24179 Y48 5.52213 -0.00007 0.00000 -0.00581 -0.00640 5.51573 Z48 -1.57060 0.00006 0.00000 0.03825 0.04696 -1.52364 X49 4.11771 0.00002 0.00000 -0.00455 -0.00316 4.11456 Y49 3.98749 0.00005 0.00000 0.00033 0.00033 3.98782 Z49 -2.54138 0.00005 0.00000 0.02862 0.03628 -2.50510 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.070116 0.001800 NO RMS Displacement 0.024515 0.001200 NO Predicted change in Energy=-8.326925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748537 -0.055853 0.011470 2 6 0 -3.267796 -0.203305 -0.239061 3 6 0 -3.986018 1.131068 -0.275445 4 6 0 -3.381042 1.980028 -1.399020 5 6 0 -1.859618 2.109019 -1.290936 6 6 0 -1.147027 0.760324 -1.141671 7 6 0 -3.706553 -1.273123 0.747136 8 1 0 -3.367705 -0.644060 -1.239107 9 1 0 -3.896229 1.642289 0.686136 10 1 0 -5.051795 0.977550 -0.454186 11 1 0 -3.634519 1.513327 -2.356161 12 1 0 -3.833342 2.972478 -1.404954 13 1 0 -1.602328 2.748058 -0.444647 14 1 0 -1.472185 2.611219 -2.178674 15 1 0 -1.248263 0.190591 -2.070453 16 1 0 -0.081236 0.922133 -0.977547 17 6 0 -1.413143 0.595398 1.355973 18 6 0 -1.307136 -1.506400 -0.035389 19 1 0 -4.686098 -1.688558 0.509952 20 1 0 -3.750733 -0.894704 1.766850 21 6 0 -2.680617 -2.400266 0.631092 22 6 0 -0.798577 -2.241977 1.020610 23 1 0 -1.154307 -1.919609 -1.026497 24 1 0 -2.849456 -3.109040 -0.172591 25 1 0 -2.609399 -2.975694 1.556625 26 1 0 -0.334898 0.583665 1.517550 27 1 0 -1.723711 1.635640 1.372338 28 1 0 -1.889065 0.103554 2.203924 29 8 0 1.720250 -0.788528 0.425552 30 1 0 -0.766954 -1.780752 2.000340 31 6 0 -0.139297 -3.558292 0.872293 32 1 0 -0.390229 -4.227806 1.692410 33 1 0 -0.354589 -4.021757 -0.087897 34 1 0 0.934327 -3.357109 0.917229 35 16 0 2.402940 -1.041429 -0.943399 36 8 0 1.751120 -2.188288 -1.498495 37 8 0 2.413462 0.164268 -1.724726 38 6 0 4.060524 -1.440105 -0.513158 39 1 0 4.603200 -1.625539 -1.436924 40 1 0 4.487496 -0.591027 0.016572 41 1 0 4.052317 -2.326562 0.115056 42 1 0 2.067837 0.026470 0.934967 43 17 0 2.649854 1.443694 2.023577 44 1 0 2.567716 2.592986 0.047460 45 1 0 0.712043 3.043788 1.707842 46 8 0 0.249086 3.672743 1.143843 47 1 0 0.695874 3.550528 0.295644 48 8 0 2.244657 2.918797 -0.806275 49 1 0 2.177329 2.110264 -1.325644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546821 0.000000 3 C 2.549004 1.515823 0.000000 4 C 2.966373 2.474929 1.532694 0.000000 5 C 2.528888 2.904523 2.551311 1.530703 0.000000 6 C 1.535479 2.498189 2.991265 2.558267 1.532660 7 C 2.420077 1.519738 2.627529 3.910874 4.359334 8 H 2.128764 1.097423 2.112353 2.628990 3.139500 9 H 2.819830 2.158040 1.092724 2.174249 2.876531 10 H 3.492316 2.150197 1.091512 2.165431 3.488606 11 H 3.409535 2.750167 2.144540 1.094614 2.154025 12 H 3.939982 3.429978 2.165615 1.090672 2.157347 13 H 2.844528 3.395084 2.885353 2.159750 1.091226 14 H 3.462135 3.861070 3.483171 2.156385 1.091049 15 H 2.155322 2.754572 3.406149 2.863853 2.159113 16 H 2.171292 3.459211 3.972898 3.490774 2.160915 17 C 1.531113 2.573287 3.093243 3.657843 3.081643 18 C 1.516943 2.362991 3.766997 4.279691 3.866897 19 H 3.397569 2.185996 3.009528 4.336574 5.064957 20 H 2.791740 2.175991 2.886188 4.292259 4.684947 21 C 2.597878 2.434868 3.872493 4.878414 4.970099 22 C 2.588421 3.440930 4.818399 5.508998 5.039863 23 H 2.214513 2.834182 4.229574 4.506028 4.098443 24 H 3.250823 2.936447 4.390999 5.261685 5.427579 25 H 3.413804 3.368103 4.702878 5.821551 5.875805 26 H 2.162322 3.508119 4.104285 4.442432 3.541055 27 H 2.171112 2.891804 2.843908 3.247426 2.708429 28 H 2.202728 2.821922 3.405916 4.327627 4.029492 29 O 3.569420 5.066044 6.061166 6.084172 4.915035 30 H 2.809695 3.709106 4.901047 5.703733 5.211213 31 C 3.949398 4.720016 6.172897 6.807405 6.305354 32 H 4.698484 5.311081 6.746828 7.552424 7.156453 33 H 4.204921 4.805227 6.306668 6.848350 6.426417 34 H 4.349304 5.379714 6.765796 7.243787 6.523855 35 S 4.372403 5.775448 6.781202 6.541502 5.311828 36 O 4.367479 5.542188 6.740084 6.612401 5.616704 37 O 4.514983 5.883792 6.632380 6.081065 4.714812 38 C 5.994713 7.437008 8.450697 8.237655 6.946172 39 H 6.701219 8.087658 9.095196 8.760689 7.465672 40 H 6.258958 7.769185 8.651666 8.398102 7.020377 41 H 6.230310 7.630051 8.759139 8.723186 7.523441 42 H 3.927383 5.468100 6.271713 6.241327 4.971575 43 Cl 5.063898 6.546047 7.029796 6.955109 5.635956 44 H 5.064355 6.477233 6.722566 6.152702 4.650464 45 H 4.305799 5.493011 5.446439 5.247621 4.059545 46 O 4.378950 5.413376 5.139123 4.744393 3.580505 47 H 4.365992 5.485240 5.300946 4.686107 3.335524 48 O 5.046073 6.360535 6.503773 5.734207 4.211379 49 H 4.678928 6.015202 6.328395 5.560381 4.037096 6 7 8 9 10 6 C 0.000000 7 C 3.775404 0.000000 8 H 2.629296 2.110852 0.000000 9 H 3.417141 2.922212 3.035340 0.000000 10 H 3.970773 2.884159 2.466146 1.754293 0.000000 11 H 2.868730 4.171324 2.444037 3.056254 2.431715 12 H 3.489876 4.761585 3.650160 2.479115 2.523554 13 H 2.155048 4.692335 3.905661 2.786283 3.877320 14 H 2.146373 5.351717 3.882348 3.875816 4.296085 15 H 1.094294 4.015527 2.424833 4.088757 4.206956 16 H 1.090426 4.575654 3.649967 4.223817 4.998343 17 C 2.517190 3.020230 3.477213 2.776757 4.081974 18 C 2.527356 2.534554 2.537422 4.139836 4.513077 19 H 4.609762 1.090115 2.426591 3.427752 2.858571 20 H 4.240035 1.088562 3.040609 2.761421 3.182938 21 C 3.934960 1.528550 2.655935 4.221729 4.267312 22 C 3.716273 3.077303 3.776252 4.979442 5.534459 23 H 2.682416 3.174536 2.563466 4.810235 4.889937 24 H 4.336975 2.225108 2.735354 4.940473 4.650786 25 H 4.834994 2.181232 3.718557 4.872315 5.063279 26 H 2.786076 3.925463 4.278363 3.807231 5.127573 27 H 2.723782 3.575394 3.836586 2.278322 3.852975 28 H 3.489266 2.705686 3.820964 2.949592 4.222828 29 O 3.616132 5.457879 5.355301 6.125489 7.053621 30 H 4.058788 3.235653 4.306970 4.820447 5.656217 31 C 4.870525 4.238276 4.834602 6.418351 6.816600 32 H 5.786726 4.541112 5.504761 6.911052 7.309843 33 H 4.960514 4.414515 4.670438 6.724862 6.869570 34 H 5.052163 5.090157 5.524301 6.955692 7.516894 35 S 3.985962 6.343304 5.791865 7.038271 7.738778 36 O 4.149806 5.972151 5.352971 7.165088 7.575801 37 O 3.656818 6.755056 5.857569 6.914405 7.616152 38 C 5.688190 7.870433 7.505950 8.616808 9.427772 39 H 6.232546 8.599205 8.033540 9.350207 10.047924 40 H 5.908936 8.254782 7.955107 8.701889 9.678850 41 H 6.175872 7.855529 7.727956 8.902656 9.701858 42 H 3.896962 5.921807 5.892480 6.184082 7.315973 43 Cl 4.990200 7.029531 7.156455 6.684265 8.103826 44 H 4.309524 7.402891 6.882074 6.564626 7.805013 45 H 4.097569 6.251613 6.239317 4.923845 6.493499 46 O 3.956627 6.345553 6.115097 4.638520 6.157686 47 H 3.639697 6.546206 6.038435 4.988112 6.341779 48 O 4.034231 7.443264 6.661825 6.447266 7.558480 49 H 3.592705 7.096746 6.192027 6.415166 7.369038 11 12 13 14 15 11 H 0.000000 12 H 1.753125 0.000000 13 H 3.050942 2.439258 0.000000 14 H 2.431575 2.510819 1.744280 0.000000 15 H 2.743260 3.855440 3.051105 2.433370 0.000000 16 H 3.856929 4.297079 2.435509 2.496088 1.758280 17 C 4.422335 4.373854 2.812822 4.069491 3.454193 18 C 4.463344 5.321444 4.284278 4.644964 2.650421 19 H 4.424081 5.110706 5.486753 6.003835 4.691312 20 H 4.776121 5.002226 4.772429 5.748951 4.707984 21 C 5.014959 5.860088 5.368906 5.871122 4.007807 22 C 5.792016 6.502591 5.262456 5.851724 3.959075 23 H 4.438975 5.590435 4.725080 4.685825 2.356187 24 H 5.172095 6.282643 5.994576 6.216318 4.129560 25 H 6.042522 6.756459 6.146594 6.816107 5.003374 26 H 5.172756 5.146510 3.184524 4.366517 3.723239 27 H 4.191402 3.735108 2.133926 3.691166 3.763911 28 H 5.082169 5.003493 3.753738 5.066492 4.323020 29 O 6.458329 6.952575 4.929930 5.341528 4.000098 30 H 6.168710 6.602421 5.214013 6.103353 4.548539 31 C 6.954193 7.841095 6.606424 7.010553 4.893228 32 H 7.738019 8.561120 7.395869 7.932729 5.866651 33 H 6.822032 7.921849 6.893078 7.043915 4.740576 34 H 7.437108 8.257534 6.749991 7.141208 5.126023 35 S 6.706235 7.430727 5.536348 5.466657 4.014898 36 O 6.591104 7.604503 6.060010 5.821306 3.870723 37 O 6.228703 6.856446 4.943799 4.614314 3.678104 38 C 8.445892 9.087316 7.043670 7.056772 5.767803 39 H 8.863266 9.608227 7.656471 7.443831 6.159489 40 H 8.719248 9.162732 6.960472 7.112755 6.153497 41 H 8.940867 9.621531 7.618402 7.756481 6.261681 42 H 6.749750 6.998436 4.772891 5.376564 4.478392 43 Cl 7.660307 7.491585 5.086703 6.001103 5.790221 44 H 6.738751 6.574729 4.201843 4.612679 4.981842 45 H 6.144187 5.509547 3.174425 4.479172 5.124358 46 O 5.656455 4.863430 2.608845 3.889567 4.969822 47 H 5.471248 4.872368 2.544351 3.421262 4.546125 48 O 6.240369 6.107649 3.867715 3.974041 4.608877 49 H 5.932611 6.072715 3.933032 3.781212 3.996819 16 17 18 19 20 16 H 0.000000 17 C 2.706667 0.000000 18 C 2.878935 2.522832 0.000000 19 H 5.498465 4.079761 3.427530 0.000000 20 H 4.929282 2.802419 3.097321 1.756389 0.000000 21 C 4.514735 3.332558 1.769079 2.131469 2.168366 22 C 3.810355 2.922474 1.383777 3.959781 3.329751 23 H 3.037989 3.473963 1.084617 3.858447 3.949005 24 H 4.955941 4.257038 2.228459 2.420101 3.078476 25 H 5.292135 3.771470 2.527691 2.657993 2.382721 26 H 2.530694 1.090347 2.779431 5.011107 3.730369 27 H 2.954450 1.085737 3.468089 4.535388 3.266053 28 H 3.749677 1.089694 2.818708 3.728887 2.157165 29 O 2.853139 3.549519 3.145294 6.469813 5.634004 30 H 4.079658 2.545360 2.123972 4.193977 3.121303 31 C 4.847627 4.371472 2.529426 4.929563 4.575740 32 H 5.809133 4.941947 3.351427 5.128399 4.733719 33 H 5.030731 4.952113 2.690191 4.956129 4.975172 34 H 4.788889 4.617945 3.058883 5.876999 5.360511 35 S 3.166682 4.746452 3.847772 7.265361 6.725673 36 O 3.647415 5.090133 3.458119 6.761758 6.527344 37 O 2.712223 4.931479 4.414503 7.670105 7.163087 38 C 4.790616 6.131717 5.389289 8.809761 8.155466 39 H 5.352159 6.994942 6.075407 9.491331 8.976998 40 H 4.914391 6.165966 5.866717 9.252180 8.427580 41 H 5.369736 6.320520 5.423932 8.770570 8.103470 42 H 3.013044 3.552203 3.831673 6.981232 5.949483 43 Cl 4.091164 4.203956 5.347912 8.119006 6.819203 44 H 3.295350 4.642176 5.641481 8.435837 7.419102 45 H 3.513121 3.261110 5.274480 7.278047 5.952442 46 O 3.489307 3.504006 5.534974 7.314466 6.103135 47 H 3.022147 3.782200 5.449234 7.513959 6.457309 48 O 3.070143 4.842830 5.726418 8.425886 7.557014 49 H 2.575644 4.730473 5.185221 8.056494 7.330435 21 22 23 24 25 21 C 0.000000 22 C 1.928432 0.000000 23 H 2.303964 2.102643 0.000000 24 H 1.084792 2.526189 2.239963 0.000000 25 H 1.092155 2.026013 3.147241 1.750885 0.000000 26 H 3.897698 2.906235 3.661965 4.776574 4.224206 27 H 4.213508 4.001937 4.326479 5.115281 4.699235 28 H 3.060959 2.844453 3.881839 4.109859 3.227947 29 O 4.691223 2.968349 3.413336 5.159919 4.980851 30 H 2.433257 1.083328 3.054679 3.289802 2.240395 31 C 2.803125 1.479640 2.705722 2.939145 2.628523 32 H 3.116436 2.135786 3.647471 3.282935 2.551653 33 H 2.925164 2.143252 2.437119 2.657930 2.980414 34 H 3.750366 2.063290 3.194819 3.945411 3.621091 35 S 5.492541 3.943141 3.664985 5.697090 5.925795 36 O 4.921419 3.584652 2.955753 4.875563 5.382183 37 O 6.170603 4.862518 4.190351 6.389208 6.771688 38 C 6.904650 5.158130 5.261930 7.116822 7.150518 39 H 7.611234 5.966462 5.779603 7.703337 7.925014 40 H 7.418411 5.628170 5.889233 7.759320 7.643580 41 H 6.753082 4.935419 5.345810 6.951941 6.846747 42 H 5.341273 3.656435 4.244616 5.936150 5.592493 43 Cl 6.717809 5.146046 5.923377 7.469468 6.885403 44 H 7.267612 5.971249 5.947297 7.868118 7.751793 45 H 6.504402 5.540178 5.966169 7.353747 6.876700 46 O 6.762212 6.008053 6.160705 7.571430 7.248658 47 H 6.850194 6.025950 5.923986 7.558998 7.423373 48 O 7.390316 6.263575 5.917062 7.917472 7.993134 49 H 6.911825 5.770869 5.237286 7.337523 7.555608 26 27 28 29 30 26 H 0.000000 27 H 1.748296 0.000000 28 H 1.765517 1.751047 0.000000 29 O 2.701668 4.316696 4.121356 0.000000 30 H 2.451577 3.602986 2.202541 3.106550 0.000000 31 C 4.196478 5.453196 4.271305 3.365871 2.196837 32 H 4.814966 6.021679 4.611815 4.229383 2.494958 33 H 4.877270 6.001077 4.962384 3.875868 3.090774 34 H 4.183422 5.674489 4.647937 2.730755 2.559763 35 S 4.024048 5.436781 5.444074 1.550501 4.388671 36 O 4.596926 5.910885 5.675509 2.379546 4.329969 37 O 4.271034 5.373355 5.826639 2.451950 5.270130 38 C 5.247776 6.817087 6.720344 2.604345 5.453280 39 H 6.163953 7.652258 7.641665 3.532819 6.377887 40 H 5.185396 6.736115 6.776982 2.804269 5.741083 41 H 5.448309 7.116340 6.750471 2.810781 5.203612 42 H 2.534365 4.142047 4.156112 1.022028 3.526629 43 Cl 3.147135 4.425949 4.736063 2.898390 4.698103 44 H 3.824095 4.592184 5.541706 3.506535 5.836382 45 H 2.680391 2.833432 3.956872 4.165020 5.054619 46 O 3.165927 2.844982 4.293550 4.752180 5.613069 47 H 3.370136 3.268096 4.712226 4.460227 5.785188 48 O 4.184150 4.705400 5.837341 3.941657 6.247612 49 H 4.089687 4.766811 5.746329 3.417398 5.905166 31 32 33 34 35 31 C 0.000000 32 H 1.088029 0.000000 33 H 1.087711 1.792545 0.000000 34 H 1.093235 1.764503 1.764466 0.000000 35 S 4.011771 4.990219 4.149482 3.313779 0.000000 36 O 3.327345 4.350505 3.128164 2.805176 1.431183 37 O 5.207546 6.231197 5.278647 4.644121 1.436763 38 C 4.903539 5.696053 5.132153 3.936244 1.758304 39 H 5.617767 6.441961 5.669339 4.690522 2.329355 40 H 5.562746 6.310848 5.935201 4.592102 2.338756 41 H 4.433982 5.083207 4.726065 3.380439 2.343573 42 H 4.210212 4.971385 4.827270 3.568439 2.186541 43 Cl 5.841634 6.443423 6.584539 5.216775 3.878112 44 H 6.771004 7.614362 7.232773 6.231218 3.770667 45 H 6.708978 7.354680 7.367788 6.453368 5.155309 46 O 7.246548 7.945334 7.815814 7.066805 5.587405 47 H 7.180902 7.977033 7.654415 6.939645 5.053254 48 O 7.103064 8.016233 7.446035 6.638857 3.965760 49 H 6.506168 7.474767 6.748653 6.038849 3.182795 36 37 38 39 40 36 O 0.000000 37 O 2.454464 0.000000 38 C 2.619926 2.598984 0.000000 39 H 2.907720 2.842744 1.087303 0.000000 40 H 3.512039 2.811442 1.088049 1.787807 0.000000 41 H 2.813925 3.503551 1.086520 1.789845 1.791971 42 H 3.305631 2.685593 2.866829 3.844875 2.660734 43 Cl 5.138483 3.967693 4.091614 5.021038 3.397807 44 H 5.090912 3.010500 4.336887 4.913507 3.718125 45 H 6.223736 4.792597 6.020835 6.843484 5.506934 46 O 6.602253 5.022212 6.588925 7.327378 6.116748 47 H 6.104628 4.301019 6.073009 6.712724 5.621989 48 O 5.177361 2.908519 4.731101 5.158627 4.245736 49 H 4.323087 2.000482 4.100205 4.455722 3.799394 41 42 43 44 45 41 H 0.000000 42 H 3.185463 0.000000 43 Cl 4.452436 1.879453 0.000000 44 H 5.139121 2.761259 2.287501 0.000000 45 H 6.521890 3.397016 2.532805 2.530536 0.000000 46 O 7.177370 4.080049 3.392092 2.782800 0.963333 47 H 6.770414 3.835362 3.352990 2.117138 1.500450 48 O 5.624080 3.380643 3.216858 0.969217 2.947085 49 H 5.027586 3.076451 3.447446 1.506930 3.495793 46 47 48 49 46 O 0.000000 47 H 0.966436 0.000000 48 O 2.890277 2.003007 0.000000 49 H 3.501118 2.626336 0.963329 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 -1.747481 -0.064441 0.008156 2 6 0 -3.265486 -0.221947 -0.243856 3 6 0 -3.992112 1.107781 -0.283299 4 6 0 -3.391242 1.958680 -1.407611 5 6 0 -1.870792 2.097501 -1.298013 6 6 0 -1.149834 0.753604 -1.145670 7 6 0 -3.698582 -1.292874 0.743638 8 1 0 -3.361449 -0.665000 -1.243272 9 1 0 -3.906672 1.621170 0.677522 10 1 0 -5.056689 0.947206 -0.462995 11 1 0 -3.640655 1.488779 -2.364254 12 1 0 -3.849820 2.948229 -1.415728 13 1 0 -1.618532 2.739574 -0.452506 14 1 0 -1.485532 2.600661 -2.186152 15 1 0 -1.246388 0.181687 -2.073607 16 1 0 -0.085280 0.922446 -0.980605 17 6 0 -1.417768 0.591174 1.351944 18 6 0 -1.296836 -1.512235 -0.035762 19 1 0 -4.675199 -1.714912 0.506039 20 1 0 -3.746332 -0.913038 1.762663 21 6 0 -2.665385 -2.413679 0.630656 22 6 0 -0.784836 -2.242803 1.022049 23 1 0 -1.140251 -1.926124 -1.025999 24 1 0 -2.828803 -3.124854 -0.172026 25 1 0 -2.591583 -2.987094 1.557236 26 1 0 -0.339657 0.586552 1.514767 27 1 0 -1.734945 1.629451 1.366207 28 1 0 -1.891535 0.097740 2.200178 29 8 0 1.725405 -0.774403 0.427417 30 1 0 -0.757264 -1.779748 2.001038 31 6 0 -0.117052 -3.555156 0.876695 32 1 0 -0.364675 -4.224875 1.697651 33 1 0 -0.328296 -4.021583 -0.082958 34 1 0 0.955223 -3.347091 0.922515 35 16 0 2.411258 -1.025259 -0.940330 36 8 0 1.767362 -2.177156 -1.494239 37 8 0 2.415030 0.179171 -1.723670 38 6 0 4.070841 -1.412690 -0.507533 39 1 0 4.615743 -1.596224 -1.430368 40 1 0 4.491811 -0.560036 0.021254 41 1 0 4.067534 -2.298129 0.122160 42 1 0 2.067231 0.043635 0.935856 43 17 0 2.638998 1.466343 2.022744 44 1 0 2.551843 2.611782 0.044606 45 1 0 0.691443 3.053581 1.702115 46 8 0 0.225154 3.678642 1.136533 47 1 0 0.673682 3.557844 0.289050 48 8 0 2.227706 2.934108 -0.810042 49 1 0 2.166103 2.124296 -1.328128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3086346 0.2077264 0.1603239 Basis read from rwf: (5D, 7F) There are 1427 symmetry adapted cartesian basis functions of A symmetry. There are 1276 symmetry adapted basis functions of A symmetry. 1276 basis functions, 1797 primitive gaussians, 1427 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2220.7442272541 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 = 2220.6940543707 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-13. ------------------------------------------------------------------------------ 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. NBasis= 1276 RedAO= T EigKep= 1.39D-06 NBF= 1276 NBsUse= 1267 1.00D-06 EigRej= 9.14D-07 NBFU= 1267 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000128 0.001505 -0.003324 Ang= 0.42 deg. ExpMin= 3.04D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+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= 28774227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3089. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3088 2066. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3089. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2666 620. Error on total polarization charges = 0.01772 SCF Done: E(RwB97XD) = -1747.52679808 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1267 NBasis= 1276 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 1267 NOA= 90 NOB= 90 NVA= 1177 NVB= 1177 **** Warning!!: The largest alpha MO coefficient is 0.11285998D+03 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= 1.00D-13. 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= 1.06D-13 1.00D-09 XBig12= 8.77D+01 1.53D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 7.33D+00 2.87D-01. 147 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 2.88D-01 6.92D-02. 147 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 6.03D-03 1.09D-02. 147 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 6.93D-05 7.71D-04. 147 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 6.71D-07 5.27D-05. 147 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 5.23D-09 4.44D-06. 49 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 3.57D-11 3.57D-07. 3 vectors produced by pass 8 Test12= 1.06D-13 1.00D-09 XBig12= 2.43D-13 2.92D-08. 3 vectors produced by pass 9 Test12= 1.06D-13 1.00D-09 XBig12= 1.63D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1084 with 150 vectors. Isotropic polarizability for W= 0.000000 282.22 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000650 -0.000001538 -0.000008443 2 6 0.000034683 -0.000043720 -0.000005966 3 6 0.000001768 0.000010641 0.000010441 4 6 0.000004999 -0.000014203 -0.000010648 5 6 -0.000025256 0.000025172 0.000020670 6 6 0.000013062 -0.000006389 -0.000006395 7 6 0.000014224 -0.000000813 0.000002817 8 1 0.000015325 0.000031377 0.000076587 9 1 -0.000006573 -0.000051468 -0.000071382 10 1 0.000075355 0.000000683 0.000011611 11 1 0.000016471 0.000026918 0.000069923 12 1 0.000000468 -0.000030259 -0.000005079 13 1 -0.000033124 -0.000043476 -0.000066498 14 1 -0.000039365 -0.000007644 0.000038460 15 1 0.000012252 0.000052768 0.000075469 16 1 -0.000099622 0.000010654 0.000001727 17 6 0.000017875 -0.000039645 -0.000005788 18 6 0.000083185 -0.000036554 0.000118783 19 1 0.000073200 0.000037270 0.000013671 20 1 0.000030013 -0.000041382 -0.000069606 21 6 -0.000028225 -0.000199617 0.000015757 22 6 -0.000139601 0.000045134 -0.000085528 23 1 0.000098986 0.000060129 0.000133661 24 1 0.000050052 0.000154361 0.000156692 25 1 -0.000016953 0.000029631 -0.000196153 26 1 -0.000108170 0.000000808 0.000002407 27 1 0.000010439 -0.000008315 -0.000014536 28 1 0.000021695 0.000033158 -0.000045874 29 8 0.000213586 0.000086536 -0.000092639 30 1 -0.000045706 -0.000082249 -0.000153767 31 6 0.000220433 -0.000073915 -0.000019478 32 1 0.000051775 0.000122346 -0.000207063 33 1 0.000043706 0.000121571 0.000295096 34 1 -0.000576831 -0.000215525 0.000193114 35 16 -0.000088146 0.000047130 -0.000167322 36 8 0.000191647 0.000341676 -0.000008587 37 8 -0.000006452 -0.000291185 0.000140574 38 6 -0.000001663 -0.000020076 0.000015565 39 1 -0.000077342 0.000009175 0.000058714 40 1 -0.000049417 -0.000104995 -0.000056634 41 1 -0.000009256 0.000107823 -0.000077085 42 1 -0.000023768 -0.000064257 -0.000041224 43 17 0.000046055 0.000008474 -0.000026596 44 1 -0.000037091 0.000035152 -0.000105117 45 1 -0.000094544 0.000132466 -0.000143185 46 8 0.000151757 -0.000129493 0.000038189 47 1 -0.000031523 0.000001492 0.000093575 48 8 0.000027929 -0.000064130 0.000071621 49 1 0.000017039 0.000038303 0.000035471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576831 RMS 0.000101439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 3 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00004 0.00006 0.00023 0.00029 0.00031 Eigenvalues --- 0.00058 0.00061 0.00099 0.00128 0.00134 Eigenvalues --- 0.00146 0.00165 0.00172 0.00198 0.00259 Eigenvalues --- 0.00291 0.00306 0.00438 0.00469 0.00501 Eigenvalues --- 0.00518 0.00562 0.00621 0.00753 0.00897 Eigenvalues --- 0.00952 0.00981 0.01166 0.01221 0.01403 Eigenvalues --- 0.01466 0.01627 0.01939 0.01957 0.02001 Eigenvalues --- 0.02293 0.02367 0.02398 0.02563 0.03055 Eigenvalues --- 0.03222 0.03361 0.03661 0.03791 0.03955 Eigenvalues --- 0.04012 0.04483 0.04573 0.04697 0.04890 Eigenvalues --- 0.05009 0.05051 0.05245 0.05335 0.05465 Eigenvalues --- 0.05534 0.05688 0.05872 0.06163 0.06295 Eigenvalues --- 0.06418 0.06595 0.06791 0.07160 0.07805 Eigenvalues --- 0.08275 0.08512 0.08603 0.08992 0.09792 Eigenvalues --- 0.10321 0.10471 0.10672 0.10887 0.11146 Eigenvalues --- 0.11345 0.11505 0.12085 0.13310 0.13998 Eigenvalues --- 0.14825 0.15421 0.15799 0.16159 0.16703 Eigenvalues --- 0.16812 0.17115 0.17738 0.18019 0.18627 Eigenvalues --- 0.19593 0.19677 0.21121 0.21563 0.23628 Eigenvalues --- 0.23710 0.27629 0.27743 0.32204 0.34660 Eigenvalues --- 0.37300 0.39858 0.44233 0.46116 0.51870 Eigenvalues --- 0.53970 0.55691 0.61079 0.63169 0.65671 Eigenvalues --- 0.66192 0.66953 0.71501 0.73282 0.74674 Eigenvalues --- 0.77249 0.77362 0.77899 0.78168 0.80244 Eigenvalues --- 0.81376 0.82542 0.83888 0.84679 0.85455 Eigenvalues --- 0.85893 0.86031 0.86996 0.87153 0.87509 Eigenvalues --- 0.88433 0.89087 0.90826 0.92748 0.93912 Eigenvalues --- 0.97035 1.07866 1.14112 1.16824 1.22415 Eigenvalues --- 1.61818 Eigenvectors required to have negative eigenvalues: X30 Y25 Z24 Z34 X23 1 0.33389 0.28730 0.27544 -0.24686 -0.24507 Z25 X22 X32 X18 X25 1 0.20584 0.19178 0.19177 -0.14716 0.14310 RFO step: Lambda0=2.050837209D-04 Lambda=-4.53267763D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 B after Tr= -0.000167 -0.000964 0.002169 Rot= 1.000000 -0.000460 0.000431 -0.000076 Ang= -0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.30426 0.00000 0.00000 -0.00226 -0.00241 -3.30667 Y1 -0.10555 -0.00000 0.00000 -0.00594 -0.00741 -0.11296 Z1 0.02168 -0.00001 0.00000 -0.01633 -0.01712 0.00456 X2 -6.17524 0.00003 0.00000 -0.00719 -0.00691 -6.18215 Y2 -0.38419 -0.00004 0.00000 0.00810 0.00661 -0.37758 Z2 -0.45176 -0.00001 0.00000 0.00932 0.00581 -0.44595 X3 -7.53248 0.00000 0.00000 0.00674 0.00670 -7.52579 Y3 2.13741 0.00001 0.00000 0.01545 0.01382 2.15123 Z3 -0.52051 0.00001 0.00000 0.00329 0.00095 -0.51956 X4 -6.38924 0.00000 0.00000 -0.00014 0.00142 -6.38783 Y4 3.74171 -0.00001 0.00000 -0.00439 -0.00388 3.73784 Z4 -2.64376 -0.00001 0.00000 -0.01526 -0.01515 -2.65892 X5 -3.51417 -0.00003 0.00000 0.00269 0.00406 -3.51011 Y5 3.98547 0.00003 0.00000 -0.01976 -0.01898 3.96649 Z5 -2.43952 0.00002 0.00000 -0.03869 -0.03590 -2.47541 X6 -2.16757 0.00001 0.00000 -0.01068 -0.00917 -2.17674 Y6 1.43680 -0.00001 0.00000 -0.02633 -0.02560 1.41120 Z6 -2.15745 -0.00001 0.00000 -0.03439 -0.03279 -2.19024 X7 -7.00437 0.00001 0.00000 -0.00201 -0.00306 -7.00743 Y7 -2.40585 -0.00000 0.00000 0.02644 0.02309 -2.38276 Z7 1.41188 0.00000 0.00000 0.03119 0.02512 1.43700 X8 -6.36404 0.00002 0.00000 -0.02810 -0.02607 -6.39011 Y8 -1.21710 0.00003 0.00000 -0.00400 -0.00379 -1.22088 Z8 -2.34157 0.00008 0.00000 0.01695 0.01249 -2.32909 X9 -7.36281 -0.00001 0.00000 0.02601 0.02426 -7.33855 Y9 3.10348 -0.00005 0.00000 0.02602 0.02276 3.12623 Z9 1.29661 -0.00007 0.00000 -0.00434 -0.00561 1.29100 X10 -9.54651 0.00008 0.00000 0.00263 0.00290 -9.54361 Y10 1.84730 0.00000 0.00000 0.02519 0.02356 1.87086 Z10 -0.85829 0.00001 0.00000 0.02039 0.01605 -0.84223 X11 -6.86824 0.00002 0.00000 -0.01875 -0.01550 -6.88374 Y11 2.85977 0.00003 0.00000 -0.01283 -0.01074 2.84904 Z11 -4.45250 0.00007 0.00000 -0.00606 -0.00720 -4.45970 X12 -7.24397 0.00000 0.00000 0.01053 0.01182 -7.23215 Y12 5.61717 -0.00003 0.00000 0.00039 0.00079 5.61796 Z12 -2.65498 -0.00001 0.00000 -0.02061 -0.01950 -2.67448 X13 -3.02796 -0.00003 0.00000 0.02148 0.02130 -3.00667 Y13 5.19308 -0.00004 0.00000 -0.01341 -0.01401 5.17907 Z13 -0.84026 -0.00007 0.00000 -0.04929 -0.04494 -0.88520 X14 -2.78203 -0.00004 0.00000 -0.00495 -0.00227 -2.78430 Y14 4.93449 -0.00001 0.00000 -0.03377 -0.03132 4.90317 Z14 -4.11710 0.00004 0.00000 -0.04982 -0.04554 -4.16264 X15 -2.35887 0.00001 0.00000 -0.03229 -0.02911 -2.38798 Y15 0.36017 0.00005 0.00000 -0.03543 -0.03313 0.32703 Z15 -3.91259 0.00008 0.00000 -0.02629 -0.02588 -3.93847 X16 -0.15351 -0.00010 0.00000 -0.00634 -0.00513 -0.15864 Y16 1.74258 0.00001 0.00000 -0.03734 -0.03658 1.70600 Z16 -1.84730 0.00000 0.00000 -0.05334 -0.04974 -1.89703 X17 -2.67045 0.00002 0.00000 0.02423 0.02171 -2.64874 Y17 1.12514 -0.00004 0.00000 0.00530 0.00160 1.12674 Z17 2.56242 -0.00001 0.00000 -0.02889 -0.02796 2.53445 X18 -2.47013 0.00008 0.00000 -0.02036 -0.02003 -2.49016 Y18 -2.84668 -0.00004 0.00000 -0.01277 -0.01405 -2.86073 Z18 -0.06688 0.00012 0.00000 -0.00556 -0.00817 -0.07504 X19 -8.85544 0.00007 0.00000 -0.00762 -0.00818 -8.86362 Y19 -3.19091 0.00004 0.00000 0.02902 0.02578 -3.16513 Z19 0.96367 0.00001 0.00000 0.05070 0.04232 1.00599 X20 -7.08786 0.00003 0.00000 0.01399 0.01117 -7.07669 Y20 -1.69075 -0.00004 0.00000 0.04274 0.03761 -1.65314 Z20 3.33886 -0.00007 0.00000 0.02562 0.02017 3.35903 X21 -5.06563 -0.00003 0.00000 -0.00985 -0.01038 -5.07601 Y21 -4.53584 -0.00020 0.00000 0.01765 0.01479 -4.52106 Z21 1.19259 0.00002 0.00000 0.03495 0.02859 1.22118 X22 -1.50909 -0.00014 0.00000 0.01215 0.01097 -1.49812 Y22 -4.23672 0.00005 0.00000 0.00101 -0.00194 -4.23866 Z22 1.92867 -0.00009 0.00000 -0.01080 -0.01382 1.91485 X23 -2.18132 0.00010 0.00000 -0.04679 -0.04473 -2.22605 Y23 -3.62753 0.00006 0.00000 -0.02605 -0.02556 -3.65309 Z23 -1.93980 0.00013 0.00000 -0.00403 -0.00715 -1.94694 X24 -5.38469 0.00005 0.00000 -0.03483 -0.03387 -5.41856 Y24 -5.87523 0.00015 0.00000 -0.00391 -0.00544 -5.88068 Z24 -0.32615 0.00016 0.00000 0.06008 0.05216 -0.27399 X25 -4.93105 -0.00002 0.00000 0.01020 0.00830 -4.92274 Y25 -5.62325 0.00003 0.00000 0.04369 0.03923 -5.58402 Z25 2.94160 -0.00020 0.00000 0.04927 0.04206 2.98365 X26 -0.63287 -0.00011 0.00000 0.02701 0.02425 -0.60862 Y26 1.10297 0.00000 0.00000 0.00657 0.00292 1.10589 Z26 2.86775 0.00000 0.00000 -0.04892 -0.04626 2.82150 X27 -3.25734 0.00001 0.00000 0.02502 0.02218 -3.23516 Y27 3.09091 -0.00001 0.00000 0.00555 0.00174 3.09265 Z27 2.59334 -0.00001 0.00000 -0.03156 -0.02933 2.56401 X28 -3.56982 0.00002 0.00000 0.04071 0.03694 -3.53288 Y28 0.19569 0.00003 0.00000 0.01260 0.00728 0.20297 Z28 4.16481 -0.00005 0.00000 -0.01556 -0.01624 4.14857 X29 3.25080 0.00021 0.00000 0.01953 0.01890 3.26970 Y29 -1.49010 0.00009 0.00000 -0.02891 -0.03012 -1.52022 Z29 0.80418 -0.00009 0.00000 0.00240 0.00599 0.81017 X30 -1.44933 -0.00005 0.00000 0.04293 0.04003 -1.40930 Y30 -3.36513 -0.00008 0.00000 0.01370 0.00906 -3.35607 Z30 3.78009 -0.00015 0.00000 -0.01801 -0.02014 3.75995 X31 -0.26323 0.00022 0.00000 -0.01125 -0.01181 -0.27504 Y31 -6.72420 -0.00007 0.00000 -0.00957 -0.01208 -6.73628 Z31 1.64839 -0.00002 0.00000 -0.00867 -0.01294 1.63546 X32 -0.73743 0.00005 0.00000 -0.01634 -0.01805 -0.75547 Y32 -7.98940 0.00012 0.00000 -0.00053 -0.00455 -7.99394 Z32 3.19819 -0.00021 0.00000 -0.00328 -0.00912 3.18907 X33 -0.67008 0.00004 0.00000 -0.02430 -0.02316 -0.69323 Y33 -7.60002 0.00012 0.00000 -0.01144 -0.01235 -7.61237 Z33 -0.16610 0.00030 0.00000 -0.00410 -0.00954 -0.17564 X34 1.76562 -0.00058 0.00000 -0.00867 -0.00935 1.75627 Y34 -6.34402 -0.00022 0.00000 -0.02788 -0.03016 -6.37418 Z34 1.73331 0.00019 0.00000 -0.01205 -0.01423 1.71908 X35 4.54090 -0.00009 0.00000 0.01494 0.01661 4.55751 Y35 -1.96802 0.00005 0.00000 0.00300 0.00437 -1.96365 Z35 -1.78277 -0.00017 0.00000 -0.00562 -0.00133 -1.78410 X36 3.30914 0.00019 0.00000 0.03129 0.03421 3.34334 Y36 -4.13526 0.00034 0.00000 0.00037 0.00253 -4.13273 Z36 -2.83175 -0.00001 0.00000 -0.01818 -0.01693 -2.84868 X37 4.56078 -0.00001 0.00000 -0.01065 -0.00807 4.55271 Y37 0.31042 -0.00029 0.00000 0.01433 0.01704 0.32746 Z37 -3.25926 0.00014 0.00000 0.01204 0.01843 -3.24083 X38 7.67328 -0.00000 0.00000 0.02461 0.02570 7.69898 Y38 -2.72140 -0.00002 0.00000 0.02638 0.02750 -2.69391 Z38 -0.96973 0.00002 0.00000 -0.02228 -0.01596 -0.98569 X39 8.69879 -0.00008 0.00000 0.02157 0.02423 8.72302 Y39 -3.07182 0.00001 0.00000 0.05034 0.05322 -3.01861 Z39 -2.71539 0.00006 0.00000 -0.02866 -0.02175 -2.73714 X40 8.48014 -0.00005 0.00000 0.01285 0.01283 8.49296 Y40 -1.11688 -0.00010 0.00000 0.02597 0.02627 -1.09061 Z40 0.03132 -0.00006 0.00000 -0.01260 -0.00412 0.02720 X41 7.65777 -0.00001 0.00000 0.04509 0.04543 7.70320 Y41 -4.39656 0.00011 0.00000 0.01712 0.01715 -4.37941 Z41 0.21742 -0.00008 0.00000 -0.03559 -0.03081 0.18661 X42 3.90765 -0.00002 0.00000 0.00517 0.00347 3.91111 Y42 0.05002 -0.00006 0.00000 -0.02893 -0.03094 0.01908 Z42 1.76683 -0.00004 0.00000 0.01172 0.01728 1.78411 X43 5.00750 0.00005 0.00000 -0.02660 -0.03050 4.97700 Y43 2.72819 0.00001 0.00000 -0.02992 -0.03368 2.69450 Z43 3.82401 -0.00003 0.00000 0.03181 0.04076 3.86476 X44 4.85228 -0.00004 0.00000 -0.01393 -0.01497 4.83731 Y44 4.90003 0.00004 0.00000 -0.01410 -0.01447 4.88556 Z44 0.08969 -0.00011 0.00000 0.05302 0.06385 0.15354 X45 1.34557 -0.00009 0.00000 -0.05698 -0.06083 1.28474 Y45 5.75193 0.00013 0.00000 0.00393 0.00016 5.75209 Z45 3.22735 -0.00014 0.00000 0.02866 0.03723 3.26459 X46 0.47070 0.00015 0.00000 -0.02468 -0.02778 0.44292 Y46 6.94048 -0.00013 0.00000 0.01177 0.00887 6.94935 Z46 2.16155 0.00004 0.00000 0.01233 0.02128 2.18283 X47 1.31501 -0.00003 0.00000 0.00220 0.00051 1.31552 Y47 6.70953 0.00000 0.00000 0.00254 0.00124 6.71076 Z47 0.55869 0.00009 0.00000 0.02741 0.03689 0.59558 X48 4.24179 0.00003 0.00000 -0.00418 -0.00392 4.23787 Y48 5.51573 -0.00006 0.00000 0.00047 0.00150 5.51722 Z48 -1.52364 0.00007 0.00000 0.05469 0.06559 -1.45805 X49 4.11456 0.00002 0.00000 -0.00597 -0.00462 4.10993 Y49 3.98782 0.00004 0.00000 0.00836 0.01028 3.99811 Z49 -2.50510 0.00004 0.00000 0.04276 0.05215 -2.45295 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.065592 0.001800 NO RMS Displacement 0.024469 0.001200 NO Predicted change in Energy= 2.531986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749815 -0.059773 0.002412 2 6 0 -3.271455 -0.199807 -0.235986 3 6 0 -3.982474 1.138383 -0.274940 4 6 0 -3.380293 1.977977 -1.407040 5 6 0 -1.857469 2.098977 -1.309931 6 6 0 -1.151880 0.746775 -1.159025 7 6 0 -3.708172 -1.260905 0.760430 8 1 0 -3.381503 -0.646063 -1.232499 9 1 0 -3.883392 1.654331 0.683165 10 1 0 -5.050260 0.990015 -0.445690 11 1 0 -3.642721 1.507646 -2.359972 12 1 0 -3.827087 2.972897 -1.415275 13 1 0 -1.591059 2.740644 -0.468428 14 1 0 -1.473387 2.594643 -2.202776 15 1 0 -1.263665 0.173058 -2.084149 16 1 0 -0.083949 0.902774 -1.003867 17 6 0 -1.401652 0.596244 1.341175 18 6 0 -1.317735 -1.513832 -0.039712 19 1 0 -4.690427 -1.674916 0.532346 20 1 0 -3.744821 -0.874803 1.777522 21 6 0 -2.686111 -2.392440 0.646219 22 6 0 -0.792770 -2.243004 1.013295 23 1 0 -1.177977 -1.933134 -1.030278 24 1 0 -2.867379 -3.111920 -0.144987 25 1 0 -2.605004 -2.954934 1.578881 26 1 0 -0.322067 0.585210 1.493071 27 1 0 -1.711974 1.636562 1.356818 28 1 0 -1.869518 0.107407 2.195328 29 8 0 1.730250 -0.804468 0.428721 30 1 0 -0.745771 -1.775956 1.989680 31 6 0 -0.145545 -3.564685 0.865447 32 1 0 -0.399780 -4.230212 1.687583 33 1 0 -0.366844 -4.028291 -0.092945 34 1 0 0.929379 -3.373071 0.909699 35 16 0 2.411731 -1.039117 -0.944103 36 8 0 1.769222 -2.186948 -1.507454 37 8 0 2.409191 0.173287 -1.714974 38 6 0 4.074126 -1.425553 -0.521603 39 1 0 4.616021 -1.597377 -1.448434 40 1 0 4.494283 -0.577124 0.014393 41 1 0 4.076357 -2.317484 0.098752 42 1 0 2.069672 0.010098 0.944110 43 17 0 2.633714 1.425869 2.045144 44 1 0 2.559795 2.585330 0.081250 45 1 0 0.679853 3.043874 1.727544 46 8 0 0.234384 3.677438 1.155106 47 1 0 0.696145 3.551182 0.315166 48 8 0 2.242582 2.919589 -0.771565 49 1 0 2.174883 2.115707 -1.298046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546555 0.000000 3 C 2.548975 1.515856 0.000000 4 C 2.966048 2.475068 1.532707 0.000000 5 C 2.528643 2.904673 2.551391 1.530707 0.000000 6 C 1.535247 2.498123 2.991192 2.557967 1.532671 7 C 2.419188 1.519702 2.627511 3.910983 4.358934 8 H 2.128649 1.097403 2.112424 2.629839 3.140688 9 H 2.820236 2.158040 1.092697 2.174124 2.876544 10 H 3.492247 2.150303 1.091483 2.165422 3.488642 11 H 3.408922 2.750373 2.144562 1.094605 2.153922 12 H 3.939796 3.430088 2.165630 1.090669 2.157367 13 H 2.844157 3.394703 2.885055 2.159632 1.091255 14 H 3.461964 3.861381 3.483212 2.156331 1.091043 15 H 2.155061 2.754262 3.405439 2.862923 2.158977 16 H 2.171221 3.459121 3.973077 3.490629 2.161007 17 C 1.530968 2.572410 3.092957 3.657443 3.081289 18 C 1.517483 2.362669 3.767016 4.279774 3.867449 19 H 3.396574 2.186266 3.011238 4.338352 5.065758 20 H 2.792013 2.175754 2.884787 4.290999 4.683784 21 C 2.594701 2.434862 3.872442 4.878351 4.968501 22 C 2.589269 3.446626 4.823643 5.510896 5.038230 23 H 2.214256 2.831603 4.227287 4.504324 4.098516 24 H 3.253655 2.941421 4.396066 5.269052 5.434193 25 H 3.405666 3.365802 4.699928 5.818111 5.869077 26 H 2.162529 3.507817 4.102493 4.438828 3.536350 27 H 2.171037 2.888123 2.840068 3.246346 2.710452 28 H 2.202535 2.823313 3.410238 4.331112 4.031543 29 O 3.584293 5.081781 6.074950 6.101612 4.932000 30 H 2.811160 3.717111 4.908984 5.707051 5.209454 31 C 3.950052 4.723014 6.175868 6.808002 6.303968 32 H 4.696270 5.309501 6.746036 7.549951 7.153222 33 H 4.203669 4.807755 6.308757 6.847114 6.422338 34 H 4.356511 5.387876 6.773691 7.250812 6.529670 35 S 4.378752 5.788305 6.787868 6.547115 5.311077 36 O 4.380432 5.565409 6.757139 6.623759 5.617923 37 O 4.505670 5.881865 6.622574 6.072055 4.698588 38 C 6.004851 7.452623 8.458334 8.242353 6.944609 39 H 6.707685 8.101574 9.099208 8.759333 7.455755 40 H 6.265505 7.778930 8.653444 8.399879 7.018555 41 H 6.249065 7.654211 8.776527 8.736133 7.529928 42 H 3.934483 5.473967 6.275953 6.253205 4.986637 43 Cl 5.059172 6.535855 7.017079 6.956341 5.646267 44 H 5.057225 6.470016 6.709830 6.153741 4.656624 45 H 4.302556 5.476289 5.420160 5.238944 4.069040 46 O 4.385487 5.409166 5.125791 4.745382 3.597749 47 H 4.372588 5.487762 5.297103 4.696627 3.357199 48 O 5.041316 6.357836 6.493894 5.736478 4.215882 49 H 4.671954 6.012667 6.317828 5.557951 4.032404 6 7 8 9 10 6 C 0.000000 7 C 3.774880 0.000000 8 H 2.629946 2.111045 0.000000 9 H 3.417380 2.921519 3.035371 0.000000 10 H 3.970564 2.884886 2.465881 1.754199 0.000000 11 H 2.868011 4.172057 2.444973 3.056161 2.431785 12 H 3.489702 4.761608 3.650867 2.478959 2.523503 13 H 2.155300 4.690911 3.906312 2.785863 3.877020 14 H 2.146486 5.351645 3.883880 3.875689 4.296068 15 H 1.094304 4.015407 2.425181 4.088419 4.205980 16 H 1.090360 4.574849 3.650347 4.224533 4.998341 17 C 2.517151 3.017665 3.476627 2.776969 4.081701 18 C 2.527986 2.533454 2.536711 4.140339 4.512850 19 H 4.609408 1.090070 2.426211 3.428985 2.861449 20 H 4.239831 1.088528 3.040485 2.759228 3.181885 21 C 3.932867 1.529061 2.657628 4.220333 4.268779 22 C 3.713046 3.086750 3.780919 4.984992 5.541414 23 H 2.683127 3.171816 2.559877 4.808853 4.886832 24 H 4.342894 2.225527 2.743621 4.943204 4.656314 25 H 4.828080 2.180958 3.719906 4.866406 5.063674 26 H 2.783578 3.925635 4.278424 3.805523 5.126253 27 H 2.726700 3.568725 3.834353 2.273583 3.848534 28 H 3.489339 2.704045 3.821494 2.955554 4.227422 29 O 3.637851 5.467614 5.377245 6.133792 7.068244 30 H 4.055051 3.248408 4.313488 4.828925 5.666591 31 C 4.868252 4.243906 4.836440 6.422060 6.820601 32 H 5.782666 4.541130 5.501243 6.911748 7.309487 33 H 4.955205 4.421668 4.671854 6.727603 6.873297 34 H 5.058101 5.098079 5.532566 6.963394 7.525270 35 S 3.991857 6.356716 5.813710 7.037844 7.749007 36 O 4.154632 6.000225 5.383297 7.176788 7.597748 37 O 3.649547 6.753270 5.868241 6.895010 7.610620 38 C 5.695301 7.888909 7.529899 8.617380 9.439023 39 H 6.232775 8.618845 8.056799 9.346515 10.056693 40 H 5.916822 8.264648 7.974177 8.695521 9.683280 41 H 6.189196 7.883722 7.757935 8.914845 9.722711 42 H 3.917176 5.918840 5.906224 6.181470 7.320192 43 Cl 5.005856 7.006338 7.156723 6.661821 8.089357 44 H 4.323783 7.385270 6.889620 6.537868 7.793307 45 H 4.118761 6.222635 6.234749 4.883109 6.463395 46 O 3.983180 6.331410 6.121108 4.612133 6.141031 47 H 3.667851 6.538535 6.053044 4.970475 6.337164 48 O 4.048903 7.432026 6.675078 6.422202 7.550827 49 H 3.600090 7.088664 6.205247 6.390677 7.361819 11 12 13 14 15 11 H 0.000000 12 H 1.753113 0.000000 13 H 3.050825 2.439320 0.000000 14 H 2.431519 2.510606 1.744455 0.000000 15 H 2.741735 3.854559 3.051268 2.433543 0.000000 16 H 3.856131 4.297180 2.436358 2.496065 1.758188 17 C 4.421711 4.373698 2.812293 4.069193 3.454124 18 C 4.463014 5.321632 4.284748 4.645712 2.651084 19 H 4.426272 5.112803 5.486784 6.004946 4.690816 20 H 4.775494 5.000552 4.770161 5.747977 4.708147 21 C 5.016269 5.859900 5.365643 5.870134 4.007498 22 C 5.793834 6.504664 5.260181 5.848861 3.956420 23 H 4.436442 5.588842 4.725517 4.686447 2.356699 24 H 5.181476 6.289648 5.998842 6.224353 4.138034 25 H 6.042023 6.752603 6.136707 6.810235 5.000132 26 H 5.169484 5.142441 3.178635 4.361496 3.721959 27 H 4.190337 3.734166 2.136619 3.693989 3.766043 28 H 5.084848 5.007951 3.755938 5.068193 4.322649 29 O 6.480084 6.967984 4.940019 5.361158 4.029094 30 H 6.172020 6.606046 5.211188 6.099857 4.545652 31 C 6.954286 7.841902 6.604990 7.008172 4.890913 32 H 7.734493 8.559144 7.393264 7.928819 5.861830 33 H 6.820365 7.920762 6.888988 7.038400 4.735030 34 H 7.444209 8.264430 6.754950 7.146635 5.132991 35 S 6.719157 7.432437 5.525865 5.466499 4.034552 36 O 6.608020 7.612567 6.054108 5.819072 3.885950 37 O 6.230744 6.842427 4.913980 4.601666 3.691363 38 C 8.457717 9.087034 7.032378 7.054305 5.786979 39 H 8.870112 9.600760 7.635881 7.431215 6.173272 40 H 8.728958 9.159248 6.947812 7.112597 6.174190 41 H 8.958856 9.630413 7.617477 7.760521 6.283605 42 H 6.766907 7.008327 4.780387 5.397780 4.506445 43 Cl 7.668466 7.490645 5.088751 6.023216 5.814651 44 H 6.752198 6.571306 4.189972 4.635021 5.012670 45 H 6.144300 5.494985 3.173529 4.503961 5.152461 46 O 5.665308 4.857859 2.616427 3.919732 5.001760 47 H 5.491644 4.877342 2.549960 3.458592 4.583589 48 O 6.257268 6.103940 3.849768 3.995294 4.643283 49 H 5.944908 6.064005 3.906549 3.789167 4.026842 16 17 18 19 20 16 H 0.000000 17 C 2.707309 0.000000 18 C 2.879550 2.523155 0.000000 19 H 5.497642 4.077795 3.424653 0.000000 20 H 4.929288 2.800860 3.098619 1.756364 0.000000 21 C 4.511371 3.326414 1.764910 2.131922 2.168856 22 C 3.803588 2.922254 1.384233 3.968093 3.342247 23 H 3.039732 3.474418 1.084697 3.853022 3.948733 24 H 4.960133 4.255292 2.228534 2.418112 3.077440 25 H 5.282823 3.757051 2.520651 2.661329 2.380249 26 H 2.528289 1.090275 2.783299 5.011360 3.731996 27 H 2.960024 1.085728 3.468530 4.529550 3.258283 28 H 3.749095 1.089696 2.815721 3.728232 2.157791 29 O 2.873725 3.550124 3.164307 6.480240 5.639203 30 H 4.071231 2.545206 2.124684 4.206465 3.138692 31 C 4.843172 4.372351 2.529691 4.933369 4.584989 32 H 5.804412 4.941500 3.347373 5.125794 4.738793 33 H 5.022470 4.951146 2.688778 4.962130 4.985364 34 H 4.792851 4.623348 3.067193 5.882886 5.370531 35 S 3.162741 4.736961 3.866807 7.281812 6.733303 36 O 3.637887 5.090706 3.483770 6.793381 6.551142 37 O 2.693246 4.903210 4.420729 7.672736 7.153173 38 C 4.789914 6.127133 5.414072 8.831216 8.168551 39 H 5.342108 6.986150 6.099257 9.515223 8.990694 40 H 4.918045 6.156233 5.887266 9.264574 8.430900 41 H 5.375312 6.327876 5.455388 8.800989 8.128371 42 H 3.038020 3.542784 3.842498 6.979094 5.940198 43 Cl 4.117741 4.179478 5.348123 8.096078 6.786047 44 H 3.316302 4.608356 5.643846 8.421336 7.389049 45 H 3.553633 3.236176 5.280742 7.248129 5.910691 46 O 3.530051 3.493565 5.548509 7.299951 6.078189 47 H 3.059813 3.766312 5.462235 7.508290 6.438168 48 O 3.087759 4.810618 5.732948 8.418805 7.532878 49 H 2.580711 4.697431 5.191852 8.053051 7.310619 21 22 23 24 25 21 C 0.000000 22 C 1.934377 0.000000 23 H 2.301320 2.102521 0.000000 24 H 1.084673 2.529948 2.242176 0.000000 25 H 1.092171 2.027542 3.144550 1.750774 0.000000 26 H 3.895158 2.906981 3.666324 4.778139 4.213287 27 H 4.205562 4.001746 4.327368 5.112578 4.682804 28 H 3.052180 2.842713 3.878992 4.103276 3.209188 29 O 4.698213 2.962557 3.443886 5.176067 4.974113 30 H 2.439233 1.083361 3.054776 3.292845 2.239530 31 C 2.806544 1.479054 2.705854 2.938427 2.632437 32 H 3.112740 2.134971 3.642654 3.270770 2.549738 33 H 2.932809 2.142995 2.434381 2.663667 2.992734 34 H 3.755373 2.062422 3.205913 3.949169 3.621396 35 S 5.508956 3.943295 3.700364 5.727486 5.933249 36 O 4.952830 3.594596 2.996347 4.920361 5.408246 37 O 6.174163 4.851233 4.215874 6.410899 6.765900 38 C 6.928166 5.168251 5.301035 7.153332 7.166716 39 H 7.638116 5.977622 5.818762 7.745585 7.946748 40 H 7.433212 5.632574 5.924917 7.787468 7.648627 41 H 6.785006 4.954830 5.387992 6.993283 6.872970 42 H 5.336515 3.643463 4.268674 5.942019 5.571979 43 Cl 6.696045 5.125050 5.938865 7.459908 6.844926 44 H 7.253752 5.951572 5.968497 7.871725 7.720918 45 H 6.484789 5.534423 5.985626 7.347314 6.840913 46 O 6.755122 6.010556 6.184593 7.576711 7.227038 47 H 6.846597 6.023025 5.949813 7.570163 7.404330 48 O 7.383751 6.249116 5.942733 7.929905 7.970804 49 H 6.908894 5.757396 5.263694 7.354048 7.538928 26 27 28 29 30 26 H 0.000000 27 H 1.748070 0.000000 28 H 1.765238 1.751066 0.000000 29 O 2.697415 4.320752 4.112267 0.000000 30 H 2.449744 3.602685 2.202761 3.084001 0.000000 31 C 4.200797 5.454183 4.269066 3.365729 2.196297 32 H 4.819975 6.020822 4.607915 4.225812 2.496867 33 H 4.878712 6.000145 4.959659 3.881104 3.090942 34 H 4.192186 5.680941 4.647623 2.733214 2.554068 35 S 4.006483 5.427563 5.431357 1.550524 4.372623 36 O 4.589281 5.911177 5.675834 2.379400 4.327130 37 O 4.233320 5.344257 5.796736 2.452018 5.241926 38 C 5.237231 6.810578 6.712569 2.604346 5.446167 39 H 6.148240 7.640113 7.631874 3.532717 6.371917 40 H 5.170565 6.724593 6.761880 2.804146 5.726877 41 H 5.451229 7.121937 6.754936 2.811106 5.207858 42 H 2.520422 4.137217 4.134275 1.021934 3.494270 43 Cl 3.122201 4.404906 4.694677 2.898875 4.655715 44 H 3.781382 4.557988 5.498021 3.507080 5.795661 45 H 2.665305 2.799786 3.916752 4.195236 5.033078 46 O 3.160021 2.827397 4.272421 4.780453 5.603278 47 H 3.349807 3.248053 4.687986 4.478163 5.767280 48 O 4.141899 4.670620 5.798291 3.946108 6.213121 49 H 4.045678 4.731336 5.709124 3.421526 5.872342 31 32 33 34 35 31 C 0.000000 32 H 1.087874 0.000000 33 H 1.087391 1.792243 0.000000 34 H 1.092766 1.762515 1.764880 0.000000 35 S 4.024006 5.001345 4.168946 3.328857 0.000000 36 O 3.345916 4.368954 3.155021 2.820435 1.430978 37 O 5.211303 6.233659 5.290614 4.653536 1.436722 38 C 4.930052 5.723849 5.165288 3.966217 1.758237 39 H 5.647730 6.474927 5.707507 4.722838 2.329141 40 H 5.583710 6.332177 5.962603 4.618163 2.338627 41 H 4.468533 5.120421 4.765043 3.416924 2.343661 42 H 4.206239 4.962980 4.829148 3.570334 2.187054 43 Cl 5.832803 6.428156 6.581993 5.217645 3.880855 44 H 6.764356 7.602039 7.234330 6.232746 3.769600 45 H 6.715470 7.353878 7.377348 6.473663 5.177636 46 O 7.257864 7.950888 7.829263 7.088929 5.602982 47 H 7.186571 7.977134 7.664522 6.953642 5.059628 48 O 7.101321 8.009316 7.452695 6.644450 3.966073 49 H 6.506299 7.470847 6.757318 6.045833 3.183439 36 37 38 39 40 36 O 0.000000 37 O 2.454248 0.000000 38 C 2.619963 2.598544 0.000000 39 H 2.907807 2.841900 1.087286 0.000000 40 H 3.511910 2.810949 1.087959 1.787624 0.000000 41 H 2.814216 3.503282 1.086456 1.789853 1.791824 42 H 3.305668 2.685633 2.868317 3.846054 2.662319 43 Cl 5.140112 3.969617 4.097998 5.027390 3.405532 44 H 5.091524 3.011155 4.329412 4.905409 3.707806 45 H 6.246074 4.804353 6.046117 6.864508 5.531401 46 O 6.620874 5.024561 6.602688 7.334905 6.127746 47 H 6.115519 4.297228 6.072794 6.706964 5.617760 48 O 5.180958 2.908600 4.722001 5.147266 4.232599 49 H 4.326806 2.000431 4.092739 4.446208 3.788595 41 42 43 44 45 41 H 0.000000 42 H 3.187327 0.000000 43 Cl 4.458964 1.880114 0.000000 44 H 5.132042 2.759813 2.281818 0.000000 45 H 6.552356 3.427706 2.556635 2.540616 0.000000 46 O 7.198315 4.106359 3.408594 2.784493 0.963084 47 H 6.775980 3.849860 3.356181 2.112056 1.500813 48 O 5.616682 3.382097 3.212170 0.969354 2.950104 49 H 5.021935 3.077648 3.444317 1.507037 3.500115 46 47 48 49 46 O 0.000000 47 H 0.966780 0.000000 48 O 2.884311 1.992827 0.000000 49 H 3.496068 2.617194 0.963324 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 -1.748107 -0.074361 -0.001037 2 6 0 -3.268150 -0.231352 -0.239061 3 6 0 -3.993213 1.099113 -0.283403 4 6 0 -3.399722 1.940510 -1.418749 5 6 0 -1.878272 2.077920 -1.321938 6 6 0 -1.158509 0.733830 -1.165590 7 6 0 -3.693833 -1.293033 0.761500 8 1 0 -3.373333 -0.682686 -1.233811 9 1 0 -3.899724 1.619867 0.672662 10 1 0 -5.059350 0.938835 -0.453693 11 1 0 -3.657029 1.463670 -2.369841 12 1 0 -3.856965 2.930630 -1.430981 13 1 0 -1.618769 2.725685 -0.482953 14 1 0 -1.499285 2.574062 -2.216694 15 1 0 -1.264098 0.155308 -2.088446 16 1 0 -0.092305 0.901679 -1.010922 17 6 0 -1.407088 0.590584 1.335158 18 6 0 -1.300736 -1.523945 -0.037346 19 1 0 -4.671638 -1.718264 0.534940 20 1 0 -3.734709 -0.903313 1.777049 21 6 0 -2.659896 -2.414188 0.651897 22 6 0 -0.768293 -2.243372 1.018605 23 1 0 -1.156410 -1.945674 -1.026226 24 1 0 -2.833451 -3.138665 -0.136474 25 1 0 -2.573023 -2.972098 1.586791 26 1 0 -0.327471 0.591519 1.487226 27 1 0 -1.728348 1.627631 1.346640 28 1 0 -1.869919 0.100236 2.191185 29 8 0 1.739535 -0.780678 0.428638 30 1 0 -0.726372 -1.771991 1.993138 31 6 0 -0.107165 -3.558740 0.876074 32 1 0 -0.354512 -4.223645 1.700811 33 1 0 -0.323415 -4.028444 -0.080499 34 1 0 0.965675 -3.355645 0.919695 35 16 0 2.423672 -1.013575 -0.943163 36 8 0 1.793374 -2.170330 -1.502038 37 8 0 2.408492 0.195671 -1.718833 38 6 0 4.089975 -1.380810 -0.518935 39 1 0 4.633799 -1.550589 -1.445013 40 1 0 4.501089 -0.525887 0.013745 41 1 0 4.101496 -2.270204 0.104949 42 1 0 2.070279 0.039452 0.940835 43 17 0 2.619206 1.465434 2.036318 44 1 0 2.533402 2.616263 0.067836 45 1 0 0.648469 3.061506 1.712074 46 8 0 0.196448 3.688072 1.137076 47 1 0 0.659648 3.563358 0.297698 48 8 0 2.212825 2.943783 -0.786335 49 1 0 2.153678 2.137153 -1.309634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3083226 0.2073003 0.1603667 Basis read from rwf: (5D, 7F) There are 1427 symmetry adapted cartesian basis functions of A symmetry. There are 1276 symmetry adapted basis functions of A symmetry. 1276 basis functions, 1797 primitive gaussians, 1427 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2219.8933154103 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 = 2219.8432045909 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-13. ------------------------------------------------------------------------------ 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. NBasis= 1276 RedAO= T EigKep= 1.38D-06 NBF= 1276 NBsUse= 1267 1.00D-06 EigRej= 9.05D-07 NBFU= 1267 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000108 0.000367 -0.002228 Ang= 0.26 deg. ExpMin= 3.04D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+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= 28830000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3077 2151. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 813 122. Error on total polarization charges = 0.01770 SCF Done: E(RwB97XD) = -1747.52677004 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1267 NBasis= 1276 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 1267 NOA= 90 NOB= 90 NVA= 1177 NVB= 1177 **** Warning!!: The largest alpha MO coefficient is 0.10621590D+03 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= 1.00D-13. 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= 1.06D-13 1.00D-09 XBig12= 8.78D+01 1.56D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 7.31D+00 2.88D-01. 147 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 2.88D-01 6.92D-02. 147 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 6.02D-03 1.09D-02. 147 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 6.94D-05 7.71D-04. 147 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 6.79D-07 5.32D-05. 147 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 5.34D-09 4.53D-06. 50 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 3.66D-11 3.92D-07. 3 vectors produced by pass 8 Test12= 1.06D-13 1.00D-09 XBig12= 2.49D-13 3.15D-08. 3 vectors produced by pass 9 Test12= 1.06D-13 1.00D-09 XBig12= 1.65D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1085 with 150 vectors. Isotropic polarizability for W= 0.000000 282.17 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008705 -0.000007786 0.000000943 2 6 0.000031783 -0.000032621 -0.000008113 3 6 0.000005075 0.000009291 0.000005099 4 6 -0.000001243 -0.000012185 -0.000006385 5 6 -0.000019449 0.000024636 0.000019686 6 6 0.000010493 0.000000261 0.000001232 7 6 0.000019003 0.000013165 -0.000006594 8 1 0.000018164 0.000029462 0.000068378 9 1 -0.000010608 -0.000049778 -0.000060162 10 1 0.000058082 -0.000002766 0.000004332 11 1 0.000015239 0.000024827 0.000061473 12 1 -0.000005402 -0.000028739 -0.000001379 13 1 -0.000031595 -0.000037801 -0.000050464 14 1 -0.000037753 -0.000003831 0.000043296 15 1 0.000015041 0.000054714 0.000069799 16 1 -0.000028147 -0.000008863 0.000011093 17 6 0.000015856 -0.000043814 0.000009033 18 6 0.000044845 -0.000023212 0.000107137 19 1 0.000060197 0.000026901 0.000000801 20 1 0.000030346 -0.000043669 -0.000066600 21 6 -0.000013346 -0.000196405 -0.000011385 22 6 -0.000099829 0.000040114 -0.000052019 23 1 0.000055831 0.000061727 0.000142429 24 1 0.000067181 0.000153786 0.000116994 25 1 -0.000013223 0.000017937 -0.000187882 26 1 -0.000066991 -0.000000505 0.000012391 27 1 0.000009991 0.000002644 -0.000005331 28 1 0.000015624 0.000041434 -0.000041533 29 8 0.000109168 0.000067331 -0.000076975 30 1 -0.000075110 -0.000080929 -0.000130935 31 6 0.000058610 -0.000001263 0.000022922 32 1 -0.000011709 0.000038252 -0.000058360 33 1 0.000007770 0.000052254 0.000116651 34 1 -0.000205121 -0.000066769 0.000084106 35 16 -0.000051126 0.000070099 -0.000093306 36 8 0.000058890 0.000150729 0.000009198 37 8 -0.000003181 -0.000209786 0.000103544 38 6 0.000000995 -0.000040653 -0.000001197 39 1 -0.000068467 -0.000002527 0.000051903 40 1 -0.000019006 -0.000054713 -0.000028887 41 1 -0.000013810 0.000073750 -0.000058629 42 1 -0.000011423 -0.000033934 -0.000027499 43 17 0.000023912 0.000011788 -0.000034977 44 1 -0.000018339 0.000027777 -0.000078363 45 1 -0.000086180 0.000165955 -0.000177081 46 8 0.000192661 -0.000165022 -0.000000475 47 1 -0.000060418 0.000008403 0.000155790 48 8 0.000021235 -0.000055901 0.000027151 49 1 0.000014189 0.000036237 0.000019148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209786 RMS 0.000067194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 3 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.00028 -0.00001 0.00017 0.00026 0.00031 Eigenvalues --- 0.00045 0.00058 0.00114 0.00125 0.00133 Eigenvalues --- 0.00154 0.00161 0.00187 0.00203 0.00254 Eigenvalues --- 0.00288 0.00313 0.00439 0.00469 0.00503 Eigenvalues --- 0.00532 0.00563 0.00622 0.00743 0.00877 Eigenvalues --- 0.00959 0.00980 0.01159 0.01234 0.01402 Eigenvalues --- 0.01501 0.01624 0.01933 0.01966 0.01993 Eigenvalues --- 0.02293 0.02365 0.02428 0.02543 0.03078 Eigenvalues --- 0.03222 0.03337 0.03683 0.03772 0.03952 Eigenvalues --- 0.03986 0.04473 0.04566 0.04668 0.04892 Eigenvalues --- 0.05028 0.05060 0.05248 0.05329 0.05465 Eigenvalues --- 0.05532 0.05680 0.05871 0.06149 0.06300 Eigenvalues --- 0.06415 0.06603 0.06789 0.07159 0.07797 Eigenvalues --- 0.08281 0.08533 0.08608 0.09002 0.09811 Eigenvalues --- 0.10291 0.10479 0.10665 0.10905 0.11129 Eigenvalues --- 0.11341 0.11496 0.12080 0.13308 0.13991 Eigenvalues --- 0.14813 0.15443 0.15788 0.16138 0.16707 Eigenvalues --- 0.16805 0.17115 0.17730 0.18012 0.18624 Eigenvalues --- 0.19579 0.19670 0.21100 0.21550 0.23615 Eigenvalues --- 0.23705 0.27630 0.27776 0.32186 0.34649 Eigenvalues --- 0.37329 0.39846 0.44226 0.46113 0.51881 Eigenvalues --- 0.53952 0.55751 0.61124 0.63203 0.65695 Eigenvalues --- 0.66204 0.66988 0.71546 0.73256 0.74607 Eigenvalues --- 0.77250 0.77407 0.77886 0.78237 0.80281 Eigenvalues --- 0.81373 0.82528 0.83933 0.84692 0.85467 Eigenvalues --- 0.85888 0.86045 0.86985 0.87157 0.87510 Eigenvalues --- 0.88477 0.89069 0.90795 0.92765 0.93965 Eigenvalues --- 0.97073 1.07867 1.14136 1.16867 1.22207 Eigenvalues --- 1.61917 Eigenvectors required to have negative eigenvalues: X30 X23 Y25 X36 Z24 1 0.25554 -0.24243 0.24209 0.23568 0.22665 Y40 Y39 Z34 X41 Y41 1 0.22104 0.21939 -0.20296 0.19568 0.16910 RFO step: Lambda0=8.648350017D-05 Lambda=-9.85382657D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 B after Tr= 0.001552 -0.004490 -0.001386 Rot= 1.000000 0.000323 -0.000126 0.000251 Ang= 0.05 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.30667 -0.00001 0.00000 -0.00613 -0.00463 -3.31130 Y1 -0.11296 -0.00001 0.00000 0.00368 0.00086 -0.11210 Z1 0.00456 0.00000 0.00000 0.00528 0.00479 0.00935 X2 -6.18215 0.00003 0.00000 -0.00669 -0.00543 -6.18759 Y2 -0.37758 -0.00003 0.00000 0.00633 0.00467 -0.37292 Z2 -0.44595 -0.00001 0.00000 0.00511 0.00551 -0.44043 X3 -7.52579 0.00001 0.00000 -0.00469 -0.00218 -7.52797 Y3 2.15123 0.00001 0.00000 0.00752 0.00649 2.15772 Z3 -0.51956 0.00001 0.00000 0.01229 0.01140 -0.50816 X4 -6.38783 -0.00000 0.00000 -0.00490 -0.00212 -6.38995 Y4 3.73784 -0.00001 0.00000 0.01206 0.00908 3.74691 Z4 -2.65892 -0.00001 0.00000 0.01567 0.01346 -2.64545 X5 -3.51011 -0.00002 0.00000 -0.00475 -0.00181 -3.51192 Y5 3.96649 0.00002 0.00000 0.00983 0.00552 3.97201 Z5 -2.47541 0.00002 0.00000 0.01490 0.01183 -2.46358 X6 -2.17674 0.00001 0.00000 -0.00613 -0.00441 -2.18115 Y6 1.41120 0.00000 0.00000 0.00847 0.00367 1.41487 Z6 -2.19024 0.00000 0.00000 0.00833 0.00658 -2.18366 X7 -7.00743 0.00002 0.00000 -0.00869 -0.00798 -7.01541 Y7 -2.38276 0.00001 0.00000 0.00175 0.00172 -2.38105 Z7 1.43700 -0.00001 0.00000 -0.00071 0.00120 1.43820 X8 -6.39011 0.00002 0.00000 -0.00754 -0.00718 -6.39730 Y8 -1.22088 0.00003 0.00000 0.01175 0.00898 -1.21190 Z8 -2.32909 0.00007 0.00000 0.00286 0.00386 -2.32523 X9 -7.33855 -0.00001 0.00000 -0.00298 0.00047 -7.33807 Y9 3.12623 -0.00005 0.00000 0.00264 0.00268 3.12892 Z9 1.29100 -0.00006 0.00000 0.01467 0.01311 1.30410 X10 -9.54361 0.00006 0.00000 -0.00499 -0.00270 -9.54631 Y10 1.87086 -0.00000 0.00000 0.00956 0.00934 1.88019 Z10 -0.84223 0.00000 0.00000 0.01270 0.01250 -0.82973 X11 -6.88374 0.00002 0.00000 -0.00640 -0.00452 -6.88826 Y11 2.84904 0.00002 0.00000 0.01678 0.01288 2.86192 Z11 -4.45970 0.00006 0.00000 0.01381 0.01230 -4.44740 X12 -7.23215 -0.00001 0.00000 -0.00382 -0.00010 -7.23225 Y12 5.61796 -0.00003 0.00000 0.01255 0.00999 5.62795 Z12 -2.67448 -0.00000 0.00000 0.02072 0.01752 -2.65696 X13 -3.00667 -0.00003 0.00000 -0.00312 0.00082 -3.00585 Y13 5.17907 -0.00004 0.00000 0.00595 0.00241 5.18148 Z13 -0.88520 -0.00005 0.00000 0.01721 0.01323 -0.87197 X14 -2.78430 -0.00004 0.00000 -0.00495 -0.00197 -2.78626 Y14 4.90317 -0.00000 0.00000 0.01317 0.00741 4.91057 Z14 -4.16264 0.00004 0.00000 0.01671 0.01285 -4.14979 X15 -2.38798 0.00002 0.00000 -0.00768 -0.00694 -2.39492 Y15 0.32703 0.00005 0.00000 0.01288 0.00705 0.33408 Z15 -3.93847 0.00007 0.00000 0.00586 0.00485 -3.93362 X16 -0.15864 -0.00003 0.00000 -0.00572 -0.00378 -0.16242 Y16 1.70600 -0.00001 0.00000 0.00548 -0.00014 1.70585 Z16 -1.89703 0.00001 0.00000 0.00826 0.00581 -1.89122 X17 -2.64874 0.00002 0.00000 -0.00428 -0.00152 -2.65026 Y17 1.12674 -0.00004 0.00000 -0.00279 -0.00431 1.12243 Z17 2.53445 0.00001 0.00000 0.00794 0.00649 2.54095 X18 -2.49016 0.00004 0.00000 -0.00642 -0.00632 -2.49648 Y18 -2.86073 -0.00002 0.00000 0.00502 0.00173 -2.85899 Z18 -0.07504 0.00011 0.00000 -0.00265 -0.00157 -0.07661 X19 -8.86362 0.00006 0.00000 -0.01126 -0.01104 -8.87467 Y19 -3.16513 0.00003 0.00000 0.00827 0.00889 -3.15624 Z19 1.00599 0.00000 0.00000 -0.00141 0.00147 1.00745 X20 -7.07669 0.00003 0.00000 -0.00474 -0.00318 -7.07986 Y20 -1.65314 -0.00004 0.00000 -0.00504 -0.00380 -1.65694 Z20 3.35903 -0.00007 0.00000 0.00196 0.00342 3.36245 X21 -5.07601 -0.00001 0.00000 -0.01600 -0.01642 -5.09243 Y21 -4.52106 -0.00020 0.00000 -0.00260 -0.00375 -4.52480 Z21 1.22118 -0.00001 0.00000 -0.01004 -0.00723 1.21395 X22 -1.49812 -0.00010 0.00000 -0.02663 -0.02673 -1.52485 Y22 -4.23866 0.00004 0.00000 -0.00807 -0.01056 -4.24922 Z22 1.91485 -0.00005 0.00000 -0.00279 -0.00106 1.91379 X23 -2.22605 0.00006 0.00000 -0.00697 -0.00774 -2.23380 Y23 -3.65309 0.00006 0.00000 0.00922 0.00459 -3.64850 Z23 -1.94694 0.00014 0.00000 -0.00442 -0.00289 -1.94983 X24 -5.41856 0.00007 0.00000 -0.01404 -0.01551 -5.43407 Y24 -5.88068 0.00015 0.00000 0.01159 0.00964 -5.87104 Z24 -0.27399 0.00012 0.00000 -0.02324 -0.01948 -0.29346 X25 -4.92274 -0.00001 0.00000 -0.02551 -0.02603 -4.94877 Y25 -5.58402 0.00002 0.00000 -0.01806 -0.01814 -5.60216 Z25 2.98365 -0.00019 0.00000 -0.01894 -0.01547 2.96818 X26 -0.60862 -0.00007 0.00000 -0.00458 -0.00176 -0.61038 Y26 1.10589 -0.00000 0.00000 -0.00982 -0.01218 1.09371 Z26 2.82150 0.00001 0.00000 0.00944 0.00750 2.82899 X27 -3.23516 0.00001 0.00000 0.00189 0.00564 -3.22952 Y27 3.09265 0.00000 0.00000 -0.00098 -0.00218 3.09047 Z27 2.56401 -0.00001 0.00000 0.01046 0.00789 2.57190 X28 -3.53288 0.00002 0.00000 -0.00853 -0.00583 -3.53871 Y28 0.20297 0.00004 0.00000 -0.00253 -0.00256 0.20041 Z28 4.14857 -0.00004 0.00000 0.00564 0.00501 4.15358 X29 3.26970 0.00011 0.00000 -0.00073 0.00025 3.26995 Y29 -1.52022 0.00007 0.00000 -0.01694 -0.02256 -1.54278 Z29 0.81017 -0.00008 0.00000 -0.00983 -0.01104 0.79912 X30 -1.40930 -0.00008 0.00000 -0.03081 -0.03001 -1.43931 Y30 -3.35607 -0.00008 0.00000 -0.01461 -0.01595 -3.37202 Z30 3.75995 -0.00013 0.00000 0.00035 0.00150 3.76145 X31 -0.27504 0.00006 0.00000 -0.02779 -0.02922 -0.30426 Y31 -6.73628 -0.00000 0.00000 -0.00909 -0.01238 -6.74865 Z31 1.63546 0.00002 0.00000 -0.00777 -0.00472 1.63074 X32 -0.75547 -0.00001 0.00000 -0.03444 -0.03612 -0.79160 Y32 -7.99394 0.00004 0.00000 -0.01408 -0.01612 -8.01006 Z32 3.18907 -0.00006 0.00000 -0.01399 -0.01001 3.17906 X33 -0.69323 0.00001 0.00000 -0.02523 -0.02756 -0.72079 Y33 -7.61237 0.00005 0.00000 -0.00266 -0.00691 -7.61927 Z33 -0.17564 0.00012 0.00000 -0.01148 -0.00777 -0.18341 X34 1.75627 -0.00021 0.00000 -0.02765 -0.02888 1.72740 Y34 -6.37418 -0.00007 0.00000 -0.01318 -0.01743 -6.39162 Z34 1.71908 0.00008 0.00000 -0.00250 -0.00020 1.71888 X35 4.55751 -0.00005 0.00000 0.02123 0.02134 4.57885 Y35 -1.96365 0.00007 0.00000 -0.01592 -0.02386 -1.98751 Z35 -1.78410 -0.00009 0.00000 0.00063 -0.00063 -1.78473 X36 3.34334 0.00006 0.00000 0.08372 0.08246 3.42580 Y36 -4.13273 0.00015 0.00000 -0.06178 -0.06981 -4.20254 Z36 -2.84868 0.00001 0.00000 0.02330 0.02377 -2.82491 X37 4.55271 -0.00000 0.00000 -0.03651 -0.03563 4.51708 Y37 0.32746 -0.00021 0.00000 -0.03483 -0.04370 0.28376 Z37 -3.24083 0.00010 0.00000 -0.02930 -0.03201 -3.27284 X38 7.69898 0.00000 0.00000 0.03832 0.03831 7.73730 Y38 -2.69391 -0.00004 0.00000 0.08212 0.07311 -2.62079 Z38 -0.98569 -0.00000 0.00000 0.02283 0.02119 -0.96449 X39 8.72302 -0.00007 0.00000 0.05547 0.05487 8.77789 Y39 -3.01861 -0.00000 0.00000 0.09292 0.08227 -2.93633 Z39 -2.73714 0.00005 0.00000 0.03092 0.02922 -2.70792 X40 8.49296 -0.00002 0.00000 -0.01333 -0.01226 8.48070 Y40 -1.09061 -0.00005 0.00000 0.11620 0.10747 -0.98313 Z40 0.02720 -0.00003 0.00000 0.00978 0.00690 0.03410 X41 7.70320 -0.00001 0.00000 0.08105 0.08050 7.78370 Y41 -4.37941 0.00007 0.00000 0.09489 0.08663 -4.29278 Z41 0.18661 -0.00006 0.00000 0.04089 0.04032 0.22693 X42 3.91111 -0.00001 0.00000 -0.01059 -0.00859 3.90252 Y42 0.01908 -0.00003 0.00000 -0.01371 -0.01902 0.00006 Z42 1.78411 -0.00003 0.00000 -0.00963 -0.01200 1.77211 X43 4.97700 0.00002 0.00000 -0.00223 0.00164 4.97864 Y43 2.69450 0.00001 0.00000 -0.01083 -0.01534 2.67917 Z43 3.86476 -0.00003 0.00000 -0.01376 -0.01812 3.84664 X44 4.83731 -0.00002 0.00000 0.00657 0.01060 4.84791 Y44 4.88556 0.00003 0.00000 -0.02554 -0.03239 4.85318 Z44 0.15354 -0.00008 0.00000 -0.02419 -0.02992 0.12362 X45 1.28474 -0.00009 0.00000 0.02361 0.02887 1.31360 Y45 5.75209 0.00017 0.00000 -0.00730 -0.01036 5.74173 Z45 3.26459 -0.00018 0.00000 -0.01918 -0.02461 3.23998 X46 0.44292 0.00019 0.00000 0.02004 0.02563 0.46855 Y46 6.94935 -0.00017 0.00000 -0.00679 -0.01012 6.93923 Z46 2.18283 -0.00000 0.00000 -0.01593 -0.02191 2.16093 X47 1.31552 -0.00006 0.00000 0.01095 0.01602 1.33154 Y47 6.71076 0.00001 0.00000 -0.01028 -0.01506 6.69570 Z47 0.59558 0.00016 0.00000 -0.02005 -0.02610 0.56948 X48 4.23787 0.00002 0.00000 0.00944 0.01338 4.25125 Y48 5.51722 -0.00006 0.00000 -0.02975 -0.03733 5.47989 Z48 -1.45805 0.00003 0.00000 -0.02674 -0.03274 -1.49078 X49 4.10993 0.00001 0.00000 0.00238 0.00530 4.11524 Y49 3.99811 0.00004 0.00000 -0.03299 -0.04114 3.95696 Z49 -2.45295 0.00002 0.00000 -0.02105 -0.02603 -2.47898 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.107472 0.001800 NO RMS Displacement 0.024484 0.001200 NO Predicted change in Energy=-6.224322D-06 Optimization stopped. -- Number of steps exceeded, NStep= 3 -- Flag reset to prevent archiving. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749815 -0.059773 0.002412 2 6 0 -3.271455 -0.199807 -0.235986 3 6 0 -3.982474 1.138383 -0.274940 4 6 0 -3.380293 1.977977 -1.407040 5 6 0 -1.857469 2.098977 -1.309931 6 6 0 -1.151880 0.746775 -1.159025 7 6 0 -3.708172 -1.260905 0.760430 8 1 0 -3.381503 -0.646063 -1.232499 9 1 0 -3.883392 1.654331 0.683165 10 1 0 -5.050260 0.990015 -0.445690 11 1 0 -3.642721 1.507646 -2.359972 12 1 0 -3.827087 2.972897 -1.415275 13 1 0 -1.591059 2.740644 -0.468428 14 1 0 -1.473387 2.594643 -2.202776 15 1 0 -1.263665 0.173058 -2.084149 16 1 0 -0.083949 0.902774 -1.003867 17 6 0 -1.401652 0.596244 1.341175 18 6 0 -1.317735 -1.513832 -0.039712 19 1 0 -4.690427 -1.674916 0.532346 20 1 0 -3.744821 -0.874803 1.777522 21 6 0 -2.686111 -2.392440 0.646219 22 6 0 -0.792770 -2.243004 1.013295 23 1 0 -1.177977 -1.933134 -1.030278 24 1 0 -2.867379 -3.111920 -0.144987 25 1 0 -2.605004 -2.954934 1.578881 26 1 0 -0.322067 0.585210 1.493071 27 1 0 -1.711974 1.636562 1.356818 28 1 0 -1.869518 0.107407 2.195328 29 8 0 1.730250 -0.804468 0.428721 30 1 0 -0.745771 -1.775956 1.989680 31 6 0 -0.145545 -3.564685 0.865447 32 1 0 -0.399780 -4.230212 1.687583 33 1 0 -0.366844 -4.028291 -0.092945 34 1 0 0.929379 -3.373071 0.909699 35 16 0 2.411731 -1.039117 -0.944103 36 8 0 1.769222 -2.186948 -1.507454 37 8 0 2.409191 0.173287 -1.714974 38 6 0 4.074126 -1.425553 -0.521603 39 1 0 4.616021 -1.597377 -1.448434 40 1 0 4.494283 -0.577124 0.014393 41 1 0 4.076357 -2.317484 0.098752 42 1 0 2.069672 0.010098 0.944110 43 17 0 2.633714 1.425869 2.045144 44 1 0 2.559795 2.585330 0.081250 45 1 0 0.679853 3.043874 1.727544 46 8 0 0.234384 3.677438 1.155106 47 1 0 0.696145 3.551182 0.315166 48 8 0 2.242582 2.919589 -0.771565 49 1 0 2.174883 2.115707 -1.298046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546555 0.000000 3 C 2.548975 1.515856 0.000000 4 C 2.966048 2.475068 1.532707 0.000000 5 C 2.528643 2.904673 2.551391 1.530707 0.000000 6 C 1.535247 2.498123 2.991192 2.557967 1.532671 7 C 2.419188 1.519702 2.627511 3.910983 4.358934 8 H 2.128649 1.097403 2.112424 2.629839 3.140688 9 H 2.820236 2.158040 1.092697 2.174124 2.876544 10 H 3.492247 2.150303 1.091483 2.165422 3.488642 11 H 3.408922 2.750373 2.144562 1.094605 2.153922 12 H 3.939796 3.430088 2.165630 1.090669 2.157367 13 H 2.844157 3.394703 2.885055 2.159632 1.091255 14 H 3.461964 3.861381 3.483212 2.156331 1.091043 15 H 2.155061 2.754262 3.405439 2.862923 2.158977 16 H 2.171221 3.459121 3.973077 3.490629 2.161007 17 C 1.530968 2.572410 3.092957 3.657443 3.081289 18 C 1.517483 2.362669 3.767016 4.279774 3.867449 19 H 3.396574 2.186266 3.011238 4.338352 5.065758 20 H 2.792013 2.175754 2.884787 4.290999 4.683784 21 C 2.594701 2.434862 3.872442 4.878351 4.968501 22 C 2.589269 3.446626 4.823643 5.510896 5.038230 23 H 2.214256 2.831603 4.227287 4.504324 4.098516 24 H 3.253655 2.941421 4.396066 5.269052 5.434193 25 H 3.405666 3.365802 4.699928 5.818111 5.869077 26 H 2.162529 3.507817 4.102493 4.438828 3.536350 27 H 2.171037 2.888123 2.840068 3.246346 2.710452 28 H 2.202535 2.823313 3.410238 4.331112 4.031543 29 O 3.584293 5.081781 6.074950 6.101612 4.932000 30 H 2.811160 3.717111 4.908984 5.707051 5.209454 31 C 3.950052 4.723014 6.175868 6.808002 6.303968 32 H 4.696270 5.309501 6.746036 7.549951 7.153222 33 H 4.203669 4.807755 6.308757 6.847114 6.422338 34 H 4.356511 5.387876 6.773691 7.250812 6.529670 35 S 4.378752 5.788305 6.787868 6.547115 5.311077 36 O 4.380432 5.565409 6.757139 6.623759 5.617923 37 O 4.505670 5.881865 6.622574 6.072055 4.698588 38 C 6.004851 7.452623 8.458334 8.242353 6.944609 39 H 6.707685 8.101574 9.099208 8.759333 7.455755 40 H 6.265505 7.778930 8.653444 8.399879 7.018555 41 H 6.249065 7.654211 8.776527 8.736133 7.529928 42 H 3.934483 5.473967 6.275953 6.253205 4.986637 43 Cl 5.059172 6.535855 7.017079 6.956341 5.646267 44 H 5.057225 6.470016 6.709830 6.153741 4.656624 45 H 4.302556 5.476289 5.420160 5.238944 4.069040 46 O 4.385487 5.409166 5.125791 4.745382 3.597749 47 H 4.372588 5.487762 5.297103 4.696627 3.357199 48 O 5.041316 6.357836 6.493894 5.736478 4.215882 49 H 4.671954 6.012667 6.317828 5.557951 4.032404 6 7 8 9 10 6 C 0.000000 7 C 3.774880 0.000000 8 H 2.629946 2.111045 0.000000 9 H 3.417380 2.921519 3.035371 0.000000 10 H 3.970564 2.884886 2.465881 1.754199 0.000000 11 H 2.868011 4.172057 2.444973 3.056161 2.431785 12 H 3.489702 4.761608 3.650867 2.478959 2.523503 13 H 2.155300 4.690911 3.906312 2.785863 3.877020 14 H 2.146486 5.351645 3.883880 3.875689 4.296068 15 H 1.094304 4.015407 2.425181 4.088419 4.205980 16 H 1.090360 4.574849 3.650347 4.224533 4.998341 17 C 2.517151 3.017665 3.476627 2.776969 4.081701 18 C 2.527986 2.533454 2.536711 4.140339 4.512850 19 H 4.609408 1.090070 2.426211 3.428985 2.861449 20 H 4.239831 1.088528 3.040485 2.759228 3.181885 21 C 3.932867 1.529061 2.657628 4.220333 4.268779 22 C 3.713046 3.086750 3.780919 4.984992 5.541414 23 H 2.683127 3.171816 2.559877 4.808853 4.886832 24 H 4.342894 2.225527 2.743621 4.943204 4.656314 25 H 4.828080 2.180958 3.719906 4.866406 5.063674 26 H 2.783578 3.925635 4.278424 3.805523 5.126253 27 H 2.726700 3.568725 3.834353 2.273583 3.848534 28 H 3.489339 2.704045 3.821494 2.955554 4.227422 29 O 3.637851 5.467614 5.377245 6.133792 7.068244 30 H 4.055051 3.248408 4.313488 4.828925 5.666591 31 C 4.868252 4.243906 4.836440 6.422060 6.820601 32 H 5.782666 4.541130 5.501243 6.911748 7.309487 33 H 4.955205 4.421668 4.671854 6.727603 6.873297 34 H 5.058101 5.098079 5.532566 6.963394 7.525270 35 S 3.991857 6.356716 5.813710 7.037844 7.749007 36 O 4.154632 6.000225 5.383297 7.176788 7.597748 37 O 3.649547 6.753270 5.868241 6.895010 7.610620 38 C 5.695301 7.888909 7.529899 8.617380 9.439023 39 H 6.232775 8.618845 8.056799 9.346515 10.056693 40 H 5.916822 8.264648 7.974177 8.695521 9.683280 41 H 6.189196 7.883722 7.757935 8.914845 9.722711 42 H 3.917176 5.918840 5.906224 6.181470 7.320192 43 Cl 5.005856 7.006338 7.156723 6.661821 8.089357 44 H 4.323783 7.385270 6.889620 6.537868 7.793307 45 H 4.118761 6.222635 6.234749 4.883109 6.463395 46 O 3.983180 6.331410 6.121108 4.612133 6.141031 47 H 3.667851 6.538535 6.053044 4.970475 6.337164 48 O 4.048903 7.432026 6.675078 6.422202 7.550827 49 H 3.600090 7.088664 6.205247 6.390677 7.361819 11 12 13 14 15 11 H 0.000000 12 H 1.753113 0.000000 13 H 3.050825 2.439320 0.000000 14 H 2.431519 2.510606 1.744455 0.000000 15 H 2.741735 3.854559 3.051268 2.433543 0.000000 16 H 3.856131 4.297180 2.436358 2.496065 1.758188 17 C 4.421711 4.373698 2.812293 4.069193 3.454124 18 C 4.463014 5.321632 4.284748 4.645712 2.651084 19 H 4.426272 5.112803 5.486784 6.004946 4.690816 20 H 4.775494 5.000552 4.770161 5.747977 4.708147 21 C 5.016269 5.859900 5.365643 5.870134 4.007498 22 C 5.793834 6.504664 5.260181 5.848861 3.956420 23 H 4.436442 5.588842 4.725517 4.686447 2.356699 24 H 5.181476 6.289648 5.998842 6.224353 4.138034 25 H 6.042023 6.752603 6.136707 6.810235 5.000132 26 H 5.169484 5.142441 3.178635 4.361496 3.721959 27 H 4.190337 3.734166 2.136619 3.693989 3.766043 28 H 5.084848 5.007951 3.755938 5.068193 4.322649 29 O 6.480084 6.967984 4.940019 5.361158 4.029094 30 H 6.172020 6.606046 5.211188 6.099857 4.545652 31 C 6.954286 7.841902 6.604990 7.008172 4.890913 32 H 7.734493 8.559144 7.393264 7.928819 5.861830 33 H 6.820365 7.920762 6.888988 7.038400 4.735030 34 H 7.444209 8.264430 6.754950 7.146635 5.132991 35 S 6.719157 7.432437 5.525865 5.466499 4.034552 36 O 6.608020 7.612567 6.054108 5.819072 3.885950 37 O 6.230744 6.842427 4.913980 4.601666 3.691363 38 C 8.457717 9.087034 7.032378 7.054305 5.786979 39 H 8.870112 9.600760 7.635881 7.431215 6.173272 40 H 8.728958 9.159248 6.947812 7.112597 6.174190 41 H 8.958856 9.630413 7.617477 7.760521 6.283605 42 H 6.766907 7.008327 4.780387 5.397780 4.506445 43 Cl 7.668466 7.490645 5.088751 6.023216 5.814651 44 H 6.752198 6.571306 4.189972 4.635021 5.012670 45 H 6.144300 5.494985 3.173529 4.503961 5.152461 46 O 5.665308 4.857859 2.616427 3.919732 5.001760 47 H 5.491644 4.877342 2.549960 3.458592 4.583589 48 O 6.257268 6.103940 3.849768 3.995294 4.643283 49 H 5.944908 6.064005 3.906549 3.789167 4.026842 16 17 18 19 20 16 H 0.000000 17 C 2.707309 0.000000 18 C 2.879550 2.523155 0.000000 19 H 5.497642 4.077795 3.424653 0.000000 20 H 4.929288 2.800860 3.098619 1.756364 0.000000 21 C 4.511371 3.326414 1.764910 2.131922 2.168856 22 C 3.803588 2.922254 1.384233 3.968093 3.342247 23 H 3.039732 3.474418 1.084697 3.853022 3.948733 24 H 4.960133 4.255292 2.228534 2.418112 3.077440 25 H 5.282823 3.757051 2.520651 2.661329 2.380249 26 H 2.528289 1.090275 2.783299 5.011360 3.731996 27 H 2.960024 1.085728 3.468530 4.529550 3.258283 28 H 3.749095 1.089696 2.815721 3.728232 2.157791 29 O 2.873725 3.550124 3.164307 6.480240 5.639203 30 H 4.071231 2.545206 2.124684 4.206465 3.138692 31 C 4.843172 4.372351 2.529691 4.933369 4.584989 32 H 5.804412 4.941500 3.347373 5.125794 4.738793 33 H 5.022470 4.951146 2.688778 4.962130 4.985364 34 H 4.792851 4.623348 3.067193 5.882886 5.370531 35 S 3.162741 4.736961 3.866807 7.281812 6.733303 36 O 3.637887 5.090706 3.483770 6.793381 6.551142 37 O 2.693246 4.903210 4.420729 7.672736 7.153173 38 C 4.789914 6.127133 5.414072 8.831216 8.168551 39 H 5.342108 6.986150 6.099257 9.515223 8.990694 40 H 4.918045 6.156233 5.887266 9.264574 8.430900 41 H 5.375312 6.327876 5.455388 8.800989 8.128371 42 H 3.038020 3.542784 3.842498 6.979094 5.940198 43 Cl 4.117741 4.179478 5.348123 8.096078 6.786047 44 H 3.316302 4.608356 5.643846 8.421336 7.389049 45 H 3.553633 3.236176 5.280742 7.248129 5.910691 46 O 3.530051 3.493565 5.548509 7.299951 6.078189 47 H 3.059813 3.766312 5.462235 7.508290 6.438168 48 O 3.087759 4.810618 5.732948 8.418805 7.532878 49 H 2.580711 4.697431 5.191852 8.053051 7.310619 21 22 23 24 25 21 C 0.000000 22 C 1.934377 0.000000 23 H 2.301320 2.102521 0.000000 24 H 1.084673 2.529948 2.242176 0.000000 25 H 1.092171 2.027542 3.144550 1.750774 0.000000 26 H 3.895158 2.906981 3.666324 4.778139 4.213287 27 H 4.205562 4.001746 4.327368 5.112578 4.682804 28 H 3.052180 2.842713 3.878992 4.103276 3.209188 29 O 4.698213 2.962557 3.443886 5.176067 4.974113 30 H 2.439233 1.083361 3.054776 3.292845 2.239530 31 C 2.806544 1.479054 2.705854 2.938427 2.632437 32 H 3.112740 2.134971 3.642654 3.270770 2.549738 33 H 2.932809 2.142995 2.434381 2.663667 2.992734 34 H 3.755373 2.062422 3.205913 3.949169 3.621396 35 S 5.508956 3.943295 3.700364 5.727486 5.933249 36 O 4.952830 3.594596 2.996347 4.920361 5.408246 37 O 6.174163 4.851233 4.215874 6.410899 6.765900 38 C 6.928166 5.168251 5.301035 7.153332 7.166716 39 H 7.638116 5.977622 5.818762 7.745585 7.946748 40 H 7.433212 5.632574 5.924917 7.787468 7.648627 41 H 6.785006 4.954830 5.387992 6.993283 6.872970 42 H 5.336515 3.643463 4.268674 5.942019 5.571979 43 Cl 6.696045 5.125050 5.938865 7.459908 6.844926 44 H 7.253752 5.951572 5.968497 7.871725 7.720918 45 H 6.484789 5.534423 5.985626 7.347314 6.840913 46 O 6.755122 6.010556 6.184593 7.576711 7.227038 47 H 6.846597 6.023025 5.949813 7.570163 7.404330 48 O 7.383751 6.249116 5.942733 7.929905 7.970804 49 H 6.908894 5.757396 5.263694 7.354048 7.538928 26 27 28 29 30 26 H 0.000000 27 H 1.748070 0.000000 28 H 1.765238 1.751066 0.000000 29 O 2.697415 4.320752 4.112267 0.000000 30 H 2.449744 3.602685 2.202761 3.084001 0.000000 31 C 4.200797 5.454183 4.269066 3.365729 2.196297 32 H 4.819975 6.020822 4.607915 4.225812 2.496867 33 H 4.878712 6.000145 4.959659 3.881104 3.090942 34 H 4.192186 5.680941 4.647623 2.733214 2.554068 35 S 4.006483 5.427563 5.431357 1.550524 4.372623 36 O 4.589281 5.911177 5.675834 2.379400 4.327130 37 O 4.233320 5.344257 5.796736 2.452018 5.241926 38 C 5.237231 6.810578 6.712569 2.604346 5.446167 39 H 6.148240 7.640113 7.631874 3.532717 6.371917 40 H 5.170565 6.724593 6.761880 2.804146 5.726877 41 H 5.451229 7.121937 6.754936 2.811106 5.207858 42 H 2.520422 4.137217 4.134275 1.021934 3.494270 43 Cl 3.122201 4.404906 4.694677 2.898875 4.655715 44 H 3.781382 4.557988 5.498021 3.507080 5.795661 45 H 2.665305 2.799786 3.916752 4.195236 5.033078 46 O 3.160021 2.827397 4.272421 4.780453 5.603278 47 H 3.349807 3.248053 4.687986 4.478163 5.767280 48 O 4.141899 4.670620 5.798291 3.946108 6.213121 49 H 4.045678 4.731336 5.709124 3.421526 5.872342 31 32 33 34 35 31 C 0.000000 32 H 1.087874 0.000000 33 H 1.087391 1.792243 0.000000 34 H 1.092766 1.762515 1.764880 0.000000 35 S 4.024006 5.001345 4.168946 3.328857 0.000000 36 O 3.345916 4.368954 3.155021 2.820435 1.430978 37 O 5.211303 6.233659 5.290614 4.653536 1.436722 38 C 4.930052 5.723849 5.165288 3.966217 1.758237 39 H 5.647730 6.474927 5.707507 4.722838 2.329141 40 H 5.583710 6.332177 5.962603 4.618163 2.338627 41 H 4.468533 5.120421 4.765043 3.416924 2.343661 42 H 4.206239 4.962980 4.829148 3.570334 2.187054 43 Cl 5.832803 6.428156 6.581993 5.217645 3.880855 44 H 6.764356 7.602039 7.234330 6.232746 3.769600 45 H 6.715470 7.353878 7.377348 6.473663 5.177636 46 O 7.257864 7.950888 7.829263 7.088929 5.602982 47 H 7.186571 7.977134 7.664522 6.953642 5.059628 48 O 7.101321 8.009316 7.452695 6.644450 3.966073 49 H 6.506299 7.470847 6.757318 6.045833 3.183439 36 37 38 39 40 36 O 0.000000 37 O 2.454248 0.000000 38 C 2.619963 2.598544 0.000000 39 H 2.907807 2.841900 1.087286 0.000000 40 H 3.511910 2.810949 1.087959 1.787624 0.000000 41 H 2.814216 3.503282 1.086456 1.789853 1.791824 42 H 3.305668 2.685633 2.868317 3.846054 2.662319 43 Cl 5.140112 3.969617 4.097998 5.027390 3.405532 44 H 5.091524 3.011155 4.329412 4.905409 3.707806 45 H 6.246074 4.804353 6.046117 6.864508 5.531401 46 O 6.620874 5.024561 6.602688 7.334905 6.127746 47 H 6.115519 4.297228 6.072794 6.706964 5.617760 48 O 5.180958 2.908600 4.722001 5.147266 4.232599 49 H 4.326806 2.000431 4.092739 4.446208 3.788595 41 42 43 44 45 41 H 0.000000 42 H 3.187327 0.000000 43 Cl 4.458964 1.880114 0.000000 44 H 5.132042 2.759813 2.281818 0.000000 45 H 6.552356 3.427706 2.556635 2.540616 0.000000 46 O 7.198315 4.106359 3.408594 2.784493 0.963084 47 H 6.775980 3.849860 3.356181 2.112056 1.500813 48 O 5.616682 3.382097 3.212170 0.969354 2.950104 49 H 5.021935 3.077648 3.444317 1.507037 3.500115 46 47 48 49 46 O 0.000000 47 H 0.966780 0.000000 48 O 2.884311 1.992827 0.000000 49 H 3.496068 2.617194 0.963324 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 -1.748107 -0.074361 -0.001037 2 6 0 -3.268150 -0.231352 -0.239061 3 6 0 -3.993213 1.099113 -0.283403 4 6 0 -3.399722 1.940510 -1.418749 5 6 0 -1.878272 2.077920 -1.321938 6 6 0 -1.158509 0.733830 -1.165590 7 6 0 -3.693833 -1.293033 0.761500 8 1 0 -3.373333 -0.682686 -1.233811 9 1 0 -3.899724 1.619867 0.672662 10 1 0 -5.059350 0.938835 -0.453693 11 1 0 -3.657029 1.463670 -2.369841 12 1 0 -3.856965 2.930630 -1.430981 13 1 0 -1.618769 2.725685 -0.482953 14 1 0 -1.499285 2.574062 -2.216694 15 1 0 -1.264098 0.155308 -2.088446 16 1 0 -0.092305 0.901679 -1.010922 17 6 0 -1.407088 0.590584 1.335158 18 6 0 -1.300736 -1.523945 -0.037346 19 1 0 -4.671638 -1.718264 0.534940 20 1 0 -3.734709 -0.903313 1.777049 21 6 0 -2.659896 -2.414188 0.651897 22 6 0 -0.768293 -2.243372 1.018605 23 1 0 -1.156410 -1.945674 -1.026226 24 1 0 -2.833451 -3.138665 -0.136474 25 1 0 -2.573023 -2.972098 1.586791 26 1 0 -0.327471 0.591519 1.487226 27 1 0 -1.728348 1.627631 1.346640 28 1 0 -1.869919 0.100236 2.191185 29 8 0 1.739535 -0.780678 0.428638 30 1 0 -0.726372 -1.771991 1.993138 31 6 0 -0.107165 -3.558740 0.876074 32 1 0 -0.354512 -4.223645 1.700811 33 1 0 -0.323415 -4.028444 -0.080499 34 1 0 0.965675 -3.355645 0.919695 35 16 0 2.423672 -1.013575 -0.943163 36 8 0 1.793374 -2.170330 -1.502038 37 8 0 2.408492 0.195671 -1.718833 38 6 0 4.089975 -1.380810 -0.518935 39 1 0 4.633799 -1.550589 -1.445013 40 1 0 4.501089 -0.525887 0.013745 41 1 0 4.101496 -2.270204 0.104949 42 1 0 2.070279 0.039452 0.940835 43 17 0 2.619206 1.465434 2.036318 44 1 0 2.533402 2.616263 0.067836 45 1 0 0.648469 3.061506 1.712074 46 8 0 0.196448 3.688072 1.137076 47 1 0 0.659648 3.563358 0.297698 48 8 0 2.212825 2.943783 -0.786335 49 1 0 2.153678 2.137153 -1.309634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3083226 0.2073003 0.1603667 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.61336 -89.24219 -19.30079 -19.25726 -19.25474 Alpha occ. eigenvalues -- -19.23724 -19.22770 -10.39820 -10.36759 -10.36203 Alpha occ. eigenvalues -- -10.32069 -10.31967 -10.31284 -10.31074 -10.30131 Alpha occ. eigenvalues -- -10.28422 -10.28215 -10.27815 -10.27796 -10.27496 Alpha occ. eigenvalues -- -9.49974 -8.24314 -7.24104 -7.24023 -7.24006 Alpha occ. eigenvalues -- -6.19275 -6.19038 -6.18974 -1.26810 -1.14877 Alpha occ. eigenvalues -- -1.12748 -1.10315 -1.08853 -1.02737 -0.95546 Alpha occ. eigenvalues -- -0.90381 -0.88212 -0.88072 -0.84457 -0.83445 Alpha occ. eigenvalues -- -0.82530 -0.79863 -0.74266 -0.73939 -0.73034 Alpha occ. eigenvalues -- -0.69617 -0.68763 -0.65214 -0.64386 -0.61221 Alpha occ. eigenvalues -- -0.60588 -0.59728 -0.59580 -0.59118 -0.59013 Alpha occ. eigenvalues -- -0.57454 -0.56601 -0.55551 -0.54688 -0.54027 Alpha occ. eigenvalues -- -0.53281 -0.52781 -0.52053 -0.51730 -0.51605 Alpha occ. eigenvalues -- -0.49738 -0.49238 -0.48513 -0.48229 -0.47535 Alpha occ. eigenvalues -- -0.47280 -0.46731 -0.45895 -0.45358 -0.44994 Alpha occ. eigenvalues -- -0.44520 -0.43545 -0.43018 -0.42477 -0.42109 Alpha occ. eigenvalues -- -0.41999 -0.40445 -0.39978 -0.39443 -0.39364 Alpha occ. eigenvalues -- -0.38352 -0.37951 -0.35939 -0.35333 -0.35163 Alpha virt. eigenvalues -- 0.00660 0.04777 0.05729 0.06033 0.06060 Alpha virt. eigenvalues -- 0.07211 0.07353 0.07809 0.08062 0.08446 Alpha virt. eigenvalues -- 0.09065 0.09805 0.09876 0.10266 0.10937 Alpha virt. eigenvalues -- 0.11085 0.11510 0.12144 0.12421 0.12658 Alpha virt. eigenvalues -- 0.12886 0.13183 0.13785 0.14104 0.14198 Alpha virt. eigenvalues -- 0.14675 0.14998 0.15163 0.15694 0.15969 Alpha virt. eigenvalues -- 0.16117 0.16703 0.17026 0.17409 0.17440 Alpha virt. eigenvalues -- 0.17527 0.17905 0.18358 0.18762 0.18792 Alpha virt. eigenvalues -- 0.19041 0.19333 0.19453 0.19866 0.20089 Alpha virt. eigenvalues -- 0.20325 0.20627 0.20822 0.21129 0.21486 Alpha virt. eigenvalues -- 0.21558 0.21641 0.22122 0.22379 0.23011 Alpha virt. eigenvalues -- 0.23320 0.23451 0.23843 0.23998 0.24089 Alpha virt. eigenvalues -- 0.24296 0.24778 0.25141 0.25250 0.25490 Alpha virt. eigenvalues -- 0.25928 0.26317 0.26387 0.26793 0.27064 Alpha virt. eigenvalues -- 0.27338 0.27653 0.27731 0.27881 0.28267 Alpha virt. eigenvalues -- 0.28399 0.28772 0.29058 0.29219 0.29438 Alpha virt. eigenvalues -- 0.29820 0.29894 0.30249 0.30429 0.30684 Alpha virt. eigenvalues -- 0.31094 0.31183 0.31442 0.31813 0.31997 Alpha virt. eigenvalues -- 0.32188 0.32250 0.32645 0.32886 0.33304 Alpha virt. eigenvalues -- 0.33621 0.33937 0.34020 0.34200 0.34413 Alpha virt. eigenvalues -- 0.34912 0.34975 0.35220 0.35263 0.35581 Alpha virt. eigenvalues -- 0.36050 0.36244 0.36476 0.36639 0.36752 Alpha virt. eigenvalues -- 0.36979 0.37095 0.37363 0.37726 0.37808 Alpha virt. eigenvalues -- 0.38163 0.38533 0.38663 0.38859 0.38945 Alpha virt. eigenvalues -- 0.39529 0.39784 0.39805 0.40013 0.40347 Alpha virt. eigenvalues -- 0.40524 0.40915 0.40970 0.41364 0.41649 Alpha virt. eigenvalues -- 0.41969 0.42367 0.42427 0.42563 0.42904 Alpha virt. eigenvalues -- 0.43383 0.43505 0.43662 0.44058 0.44256 Alpha virt. eigenvalues -- 0.44400 0.44532 0.44938 0.45071 0.45294 Alpha virt. eigenvalues -- 0.45471 0.45632 0.46195 0.46209 0.46378 Alpha virt. eigenvalues -- 0.46841 0.47241 0.47666 0.47893 0.48200 Alpha virt. eigenvalues -- 0.48339 0.48725 0.48763 0.48975 0.49171 Alpha virt. eigenvalues -- 0.49399 0.49736 0.50007 0.50098 0.50455 Alpha virt. eigenvalues -- 0.50829 0.50868 0.51220 0.51797 0.52046 Alpha virt. eigenvalues -- 0.52530 0.52689 0.53112 0.53161 0.53402 Alpha virt. eigenvalues -- 0.53570 0.53877 0.54122 0.54381 0.54617 Alpha virt. eigenvalues -- 0.54912 0.54988 0.55259 0.55567 0.55781 Alpha virt. eigenvalues -- 0.56172 0.56375 0.56618 0.56906 0.57266 Alpha virt. eigenvalues -- 0.57446 0.57779 0.58226 0.58356 0.58863 Alpha virt. eigenvalues -- 0.59054 0.59645 0.59881 0.60253 0.60282 Alpha virt. eigenvalues -- 0.60695 0.61115 0.61287 0.61352 0.61836 Alpha virt. eigenvalues -- 0.62034 0.62090 0.62588 0.62756 0.62996 Alpha virt. eigenvalues -- 0.63339 0.63879 0.64077 0.64229 0.64554 Alpha virt. eigenvalues -- 0.64849 0.65061 0.65269 0.65357 0.66053 Alpha virt. eigenvalues -- 0.66555 0.66638 0.67074 0.67534 0.67636 Alpha virt. eigenvalues -- 0.68036 0.68346 0.68566 0.68881 0.69161 Alpha virt. eigenvalues -- 0.69515 0.69583 0.69678 0.70030 0.70156 Alpha virt. eigenvalues -- 0.70477 0.71053 0.71329 0.71458 0.72128 Alpha virt. eigenvalues -- 0.72335 0.72699 0.72889 0.73069 0.73263 Alpha virt. eigenvalues -- 0.73527 0.73693 0.73738 0.74369 0.74746 Alpha virt. eigenvalues -- 0.74944 0.75160 0.75308 0.75636 0.75738 Alpha virt. eigenvalues -- 0.75880 0.76228 0.76470 0.76744 0.77135 Alpha virt. eigenvalues -- 0.77318 0.77739 0.77976 0.78160 0.78482 Alpha virt. eigenvalues -- 0.78804 0.79008 0.79250 0.79721 0.79798 Alpha virt. eigenvalues -- 0.79939 0.80189 0.80424 0.80721 0.81091 Alpha virt. eigenvalues -- 0.81346 0.81962 0.82131 0.82244 0.82430 Alpha virt. eigenvalues -- 0.82500 0.83201 0.83361 0.83830 0.84100 Alpha virt. eigenvalues -- 0.84299 0.84710 0.84822 0.85271 0.85447 Alpha virt. eigenvalues -- 0.86058 0.86407 0.86519 0.86933 0.87078 Alpha virt. eigenvalues -- 0.87380 0.87443 0.87754 0.88441 0.88745 Alpha virt. eigenvalues -- 0.88778 0.89143 0.89417 0.89862 0.90105 Alpha virt. eigenvalues -- 0.90286 0.90571 0.90917 0.91109 0.91417 Alpha virt. eigenvalues -- 0.91567 0.92272 0.92402 0.92893 0.93214 Alpha virt. eigenvalues -- 0.93332 0.93724 0.93938 0.94187 0.94763 Alpha virt. eigenvalues -- 0.95021 0.95374 0.95918 0.96271 0.96374 Alpha virt. eigenvalues -- 0.96911 0.97186 0.97565 0.97977 0.98180 Alpha virt. eigenvalues -- 0.98665 0.99025 0.99706 1.00180 1.00276 Alpha virt. eigenvalues -- 1.00814 1.01069 1.01518 1.02030 1.02472 Alpha virt. eigenvalues -- 1.02656 1.03078 1.03657 1.03945 1.04097 Alpha virt. eigenvalues -- 1.04476 1.04646 1.05246 1.05750 1.06441 Alpha virt. eigenvalues -- 1.07022 1.07322 1.07635 1.08572 1.09144 Alpha virt. eigenvalues -- 1.09220 1.09549 1.09816 1.10473 1.10895 Alpha virt. eigenvalues -- 1.11466 1.11811 1.12472 1.12664 1.12991 Alpha virt. eigenvalues -- 1.13346 1.13555 1.14234 1.14310 1.15331 Alpha virt. eigenvalues -- 1.15385 1.15969 1.16052 1.16778 1.17125 Alpha virt. eigenvalues -- 1.17702 1.18322 1.18582 1.18854 1.19958 Alpha virt. eigenvalues -- 1.20583 1.20723 1.21211 1.21734 1.22130 Alpha virt. eigenvalues -- 1.22837 1.22985 1.23733 1.24042 1.25382 Alpha virt. eigenvalues -- 1.26044 1.26366 1.27081 1.27780 1.28630 Alpha virt. eigenvalues -- 1.28803 1.29256 1.29450 1.30024 1.30898 Alpha virt. eigenvalues -- 1.31396 1.31979 1.32275 1.32689 1.33052 Alpha virt. eigenvalues -- 1.33559 1.34081 1.34719 1.34925 1.35608 Alpha virt. eigenvalues -- 1.35650 1.36140 1.36255 1.36865 1.37646 Alpha virt. eigenvalues -- 1.37977 1.38416 1.38571 1.39157 1.39547 Alpha virt. eigenvalues -- 1.40041 1.40791 1.41089 1.41282 1.41903 Alpha virt. eigenvalues -- 1.42111 1.42871 1.43217 1.43528 1.43991 Alpha virt. eigenvalues -- 1.44077 1.44351 1.44667 1.45630 1.46169 Alpha virt. eigenvalues -- 1.47094 1.47726 1.47922 1.48383 1.48612 Alpha virt. eigenvalues -- 1.49410 1.50380 1.50655 1.50694 1.51389 Alpha virt. eigenvalues -- 1.51994 1.52670 1.53195 1.53363 1.53519 Alpha virt. eigenvalues -- 1.54086 1.54553 1.54852 1.55867 1.55992 Alpha virt. eigenvalues -- 1.57207 1.57410 1.57909 1.58017 1.58420 Alpha virt. eigenvalues -- 1.59037 1.59260 1.59730 1.60254 1.60418 Alpha virt. eigenvalues -- 1.61346 1.61951 1.62306 1.62500 1.63312 Alpha virt. eigenvalues -- 1.63940 1.64699 1.65576 1.65963 1.66105 Alpha virt. eigenvalues -- 1.66399 1.67050 1.67732 1.68118 1.68481 Alpha virt. eigenvalues -- 1.69194 1.69420 1.70386 1.70599 1.71116 Alpha virt. eigenvalues -- 1.71459 1.71718 1.72423 1.72477 1.73085 Alpha virt. eigenvalues -- 1.73845 1.73934 1.74876 1.75464 1.76149 Alpha virt. eigenvalues -- 1.76547 1.76913 1.77398 1.77840 1.78318 Alpha virt. eigenvalues -- 1.78860 1.79310 1.79727 1.80593 1.81083 Alpha virt. eigenvalues -- 1.81501 1.81942 1.82487 1.83296 1.83374 Alpha virt. eigenvalues -- 1.83860 1.84432 1.84678 1.85916 1.86246 Alpha virt. eigenvalues -- 1.86825 1.87363 1.87674 1.88414 1.89240 Alpha virt. eigenvalues -- 1.89794 1.89893 1.90642 1.91249 1.92498 Alpha virt. eigenvalues -- 1.93578 1.94293 1.94833 1.95180 1.96136 Alpha virt. eigenvalues -- 1.96677 1.97984 1.98220 1.98993 1.99177 Alpha virt. eigenvalues -- 1.99887 1.99936 2.00501 2.01101 2.02354 Alpha virt. eigenvalues -- 2.03469 2.04543 2.05186 2.05944 2.06626 Alpha virt. eigenvalues -- 2.06887 2.08275 2.08739 2.09225 2.09631 Alpha virt. eigenvalues -- 2.10522 2.11003 2.11619 2.12480 2.13073 Alpha virt. eigenvalues -- 2.14440 2.14893 2.15599 2.16239 2.16580 Alpha virt. eigenvalues -- 2.17302 2.17745 2.18954 2.19784 2.20055 Alpha virt. eigenvalues -- 2.21392 2.21786 2.21887 2.22826 2.23551 Alpha virt. eigenvalues -- 2.24000 2.24610 2.25594 2.26040 2.27187 Alpha virt. eigenvalues -- 2.27357 2.28434 2.29906 2.30311 2.31119 Alpha virt. eigenvalues -- 2.31242 2.31977 2.32962 2.33566 2.34254 Alpha virt. eigenvalues -- 2.35313 2.36085 2.36383 2.37534 2.38862 Alpha virt. eigenvalues -- 2.39349 2.39823 2.40656 2.41374 2.42655 Alpha virt. eigenvalues -- 2.43404 2.44632 2.45029 2.46042 2.46392 Alpha virt. eigenvalues -- 2.46984 2.47614 2.48266 2.49932 2.50075 Alpha virt. eigenvalues -- 2.51404 2.51537 2.52618 2.52857 2.55325 Alpha virt. eigenvalues -- 2.55828 2.56719 2.58931 2.59569 2.61109 Alpha virt. eigenvalues -- 2.61246 2.62346 2.64570 2.66989 2.67440 Alpha virt. eigenvalues -- 2.67900 2.68693 2.69176 2.70192 2.71215 Alpha virt. eigenvalues -- 2.72922 2.73563 2.74432 2.75115 2.75629 Alpha virt. eigenvalues -- 2.76120 2.76970 2.78080 2.78262 2.79687 Alpha virt. eigenvalues -- 2.80691 2.82031 2.82231 2.83006 2.83624 Alpha virt. eigenvalues -- 2.84409 2.85226 2.86363 2.86928 2.87431 Alpha virt. eigenvalues -- 2.88578 2.89802 2.90244 2.90889 2.91525 Alpha virt. eigenvalues -- 2.92972 2.93625 2.94155 2.95265 2.95690 Alpha virt. eigenvalues -- 2.96080 2.96854 2.97677 2.97922 2.98136 Alpha virt. eigenvalues -- 2.98754 2.99914 3.00938 3.01351 3.02056 Alpha virt. eigenvalues -- 3.02964 3.03184 3.03443 3.04962 3.05867 Alpha virt. eigenvalues -- 3.06126 3.07158 3.07762 3.08436 3.08980 Alpha virt. eigenvalues -- 3.09438 3.10791 3.11343 3.11467 3.12044 Alpha virt. eigenvalues -- 3.12343 3.13548 3.14194 3.14701 3.15515 Alpha virt. eigenvalues -- 3.16027 3.17088 3.17534 3.18948 3.19297 Alpha virt. eigenvalues -- 3.20023 3.20523 3.20952 3.21210 3.21792 Alpha virt. eigenvalues -- 3.22442 3.22517 3.23463 3.23934 3.24667 Alpha virt. eigenvalues -- 3.25766 3.26879 3.27158 3.27527 3.28540 Alpha virt. eigenvalues -- 3.29188 3.29724 3.30053 3.30752 3.31673 Alpha virt. eigenvalues -- 3.32167 3.32779 3.33239 3.33556 3.33601 Alpha virt. eigenvalues -- 3.34857 3.35057 3.35992 3.36518 3.36659 Alpha virt. eigenvalues -- 3.37331 3.37678 3.38573 3.38951 3.39669 Alpha virt. eigenvalues -- 3.40240 3.40605 3.41026 3.41444 3.42271 Alpha virt. eigenvalues -- 3.42776 3.43488 3.44028 3.44243 3.45695 Alpha virt. eigenvalues -- 3.46131 3.46523 3.46884 3.47362 3.47704 Alpha virt. eigenvalues -- 3.48368 3.48575 3.49376 3.49610 3.50450 Alpha virt. eigenvalues -- 3.50728 3.51336 3.52329 3.52916 3.53202 Alpha virt. eigenvalues -- 3.53708 3.53840 3.54849 3.55767 3.56037 Alpha virt. eigenvalues -- 3.56309 3.57136 3.57697 3.58243 3.58821 Alpha virt. eigenvalues -- 3.59613 3.59970 3.60433 3.60504 3.61082 Alpha virt. eigenvalues -- 3.61392 3.62342 3.63161 3.64586 3.64712 Alpha virt. eigenvalues -- 3.65098 3.65653 3.66073 3.66723 3.66977 Alpha virt. eigenvalues -- 3.67347 3.67680 3.69180 3.69266 3.70315 Alpha virt. eigenvalues -- 3.70783 3.71095 3.72299 3.73046 3.73452 Alpha virt. eigenvalues -- 3.73931 3.74231 3.75216 3.75436 3.76291 Alpha virt. eigenvalues -- 3.76556 3.77560 3.77706 3.78663 3.79128 Alpha virt. eigenvalues -- 3.79752 3.80728 3.81285 3.81906 3.82482 Alpha virt. eigenvalues -- 3.83144 3.83460 3.83622 3.84610 3.84827 Alpha virt. eigenvalues -- 3.85568 3.86312 3.87250 3.87766 3.88582 Alpha virt. eigenvalues -- 3.88872 3.89470 3.89833 3.90591 3.91564 Alpha virt. eigenvalues -- 3.92077 3.92571 3.93860 3.94202 3.94457 Alpha virt. eigenvalues -- 3.95489 3.96673 3.97785 3.98934 3.99470 Alpha virt. eigenvalues -- 4.00055 4.00529 4.00747 4.01758 4.03049 Alpha virt. eigenvalues -- 4.03184 4.04749 4.05000 4.05076 4.05656 Alpha virt. eigenvalues -- 4.06327 4.07227 4.07910 4.08435 4.08838 Alpha virt. eigenvalues -- 4.09391 4.09891 4.10406 4.10792 4.11755 Alpha virt. eigenvalues -- 4.12633 4.13261 4.13546 4.13761 4.14998 Alpha virt. eigenvalues -- 4.15568 4.16073 4.16364 4.17257 4.17605 Alpha virt. eigenvalues -- 4.18521 4.18754 4.19630 4.20243 4.20603 Alpha virt. eigenvalues -- 4.20685 4.21589 4.21960 4.22381 4.22866 Alpha virt. eigenvalues -- 4.23627 4.24032 4.24497 4.24999 4.25355 Alpha virt. eigenvalues -- 4.26146 4.26445 4.27094 4.28098 4.28168 Alpha virt. eigenvalues -- 4.28871 4.29474 4.29868 4.30486 4.30838 Alpha virt. eigenvalues -- 4.31930 4.32107 4.32947 4.33992 4.34323 Alpha virt. eigenvalues -- 4.34773 4.35144 4.35739 4.36210 4.36569 Alpha virt. eigenvalues -- 4.37167 4.37514 4.38544 4.38981 4.39659 Alpha virt. eigenvalues -- 4.40233 4.40831 4.41397 4.41905 4.42347 Alpha virt. eigenvalues -- 4.42500 4.43131 4.44083 4.44365 4.44485 Alpha virt. eigenvalues -- 4.45951 4.46508 4.46995 4.47502 4.48019 Alpha virt. eigenvalues -- 4.48325 4.49287 4.50589 4.50940 4.51553 Alpha virt. eigenvalues -- 4.51892 4.52352 4.52921 4.53219 4.53562 Alpha virt. eigenvalues -- 4.54169 4.55368 4.55742 4.58018 4.58660 Alpha virt. eigenvalues -- 4.59403 4.59922 4.60698 4.61674 4.62143 Alpha virt. eigenvalues -- 4.62645 4.63523 4.63966 4.64709 4.65633 Alpha virt. eigenvalues -- 4.67009 4.68267 4.68462 4.69334 4.69886 Alpha virt. eigenvalues -- 4.71063 4.72136 4.72627 4.73725 4.74151 Alpha virt. eigenvalues -- 4.75109 4.75913 4.76550 4.77485 4.78164 Alpha virt. eigenvalues -- 4.78653 4.80288 4.81105 4.81612 4.81810 Alpha virt. eigenvalues -- 4.82034 4.83306 4.83961 4.84207 4.85272 Alpha virt. eigenvalues -- 4.86121 4.87351 4.87990 4.88561 4.89490 Alpha virt. eigenvalues -- 4.90197 4.91506 4.92734 4.93146 4.93766 Alpha virt. eigenvalues -- 4.94177 4.94852 4.96418 4.96806 4.98155 Alpha virt. eigenvalues -- 4.98506 4.99129 5.00185 5.01545 5.01945 Alpha virt. eigenvalues -- 5.02392 5.04103 5.05387 5.05852 5.06816 Alpha virt. eigenvalues -- 5.07560 5.09412 5.09867 5.11106 5.12151 Alpha virt. eigenvalues -- 5.13469 5.13945 5.14423 5.14903 5.15483 Alpha virt. eigenvalues -- 5.15739 5.16259 5.16559 5.18247 5.19555 Alpha virt. eigenvalues -- 5.20151 5.20686 5.21607 5.22646 5.23259 Alpha virt. eigenvalues -- 5.23875 5.25069 5.25628 5.26224 5.26600 Alpha virt. eigenvalues -- 5.27428 5.27941 5.28323 5.28880 5.29703 Alpha virt. eigenvalues -- 5.31428 5.31785 5.32355 5.32769 5.33898 Alpha virt. eigenvalues -- 5.34455 5.36767 5.37205 5.38699 5.38797 Alpha virt. eigenvalues -- 5.39117 5.39808 5.40745 5.41223 5.41752 Alpha virt. eigenvalues -- 5.42446 5.43430 5.43962 5.44864 5.44981 Alpha virt. eigenvalues -- 5.45648 5.46351 5.47217 5.47939 5.48437 Alpha virt. eigenvalues -- 5.48933 5.50223 5.51871 5.52148 5.54084 Alpha virt. eigenvalues -- 5.54573 5.55373 5.56320 5.57133 5.57946 Alpha virt. eigenvalues -- 5.59385 5.60466 5.61855 5.62446 5.62942 Alpha virt. eigenvalues -- 5.65106 5.66107 5.66372 5.67483 5.68873 Alpha virt. eigenvalues -- 5.69861 5.70562 5.70899 5.71013 5.71803 Alpha virt. eigenvalues -- 5.72849 5.73254 5.73421 5.74022 5.74608 Alpha virt. eigenvalues -- 5.75717 5.75984 5.76306 5.77112 5.78328 Alpha virt. eigenvalues -- 5.79052 5.80281 5.80747 5.81178 5.82620 Alpha virt. eigenvalues -- 5.83553 5.86142 5.88142 5.88592 5.89616 Alpha virt. eigenvalues -- 5.91158 5.93048 5.94794 5.96048 5.96679 Alpha virt. eigenvalues -- 5.97765 5.99155 6.01624 6.03516 6.05763 Alpha virt. eigenvalues -- 6.07393 6.08228 6.12094 6.14501 6.15443 Alpha virt. eigenvalues -- 6.20084 6.35179 6.37842 6.41781 6.49048 Alpha virt. eigenvalues -- 6.55262 6.56038 6.63764 6.63823 6.66168 Alpha virt. eigenvalues -- 6.66288 6.66739 6.68668 6.69268 6.74594 Alpha virt. eigenvalues -- 6.77227 6.78805 6.81895 6.86112 6.87709 Alpha virt. eigenvalues -- 6.89619 6.90703 6.93324 6.94163 6.95295 Alpha virt. eigenvalues -- 6.98193 7.01242 7.02960 7.09516 7.12730 Alpha virt. eigenvalues -- 7.18066 7.19188 7.21478 7.23329 7.28781 Alpha virt. eigenvalues -- 7.51099 7.61532 7.64006 7.65505 7.76806 Alpha virt. eigenvalues -- 7.81908 7.85212 7.92820 7.95226 8.11345 Alpha virt. eigenvalues -- 8.25679 8.36982 8.40732 8.44292 8.45093 Alpha virt. eigenvalues -- 8.53787 9.80374 9.98213 10.31257 11.20488 Alpha virt. eigenvalues -- 11.29811 11.37310 23.20026 23.38884 23.63260 Alpha virt. eigenvalues -- 23.66782 23.79894 23.81716 23.85785 23.89549 Alpha virt. eigenvalues -- 23.90109 23.93492 23.95317 24.01352 24.05367 Alpha virt. eigenvalues -- 24.27321 26.58097 44.31492 44.35352 44.40892 Alpha virt. eigenvalues -- 44.52143 44.60343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.932521 -0.036038 0.001764 0.002773 0.076732 -0.123240 2 C -0.036038 6.321947 0.028475 0.071560 -0.147364 0.035267 3 C 0.001764 0.028475 5.834894 0.146292 0.006323 -0.026029 4 C 0.002773 0.071560 0.146292 6.071956 -0.172199 0.116308 5 C 0.076732 -0.147364 0.006323 -0.172199 6.490218 -0.027930 6 C -0.123240 0.035267 -0.026029 0.116308 -0.027930 6.096065 7 C 0.056270 0.124531 -0.036408 -0.035390 0.028712 0.007984 8 H -0.122404 0.020412 -0.001671 -0.067446 -0.010315 -0.083983 9 H -0.009220 -0.060740 0.331205 -0.028237 0.026643 -0.003181 10 H -0.004210 -0.051270 0.347397 -0.008451 0.012818 0.001536 11 H -0.022507 0.004347 -0.044125 0.379499 -0.041165 0.001804 12 H 0.008976 0.003715 0.009064 0.294064 0.009081 0.012980 13 H -0.034016 0.017018 -0.007187 0.053951 0.212078 -0.054438 14 H 0.036365 -0.015550 0.010164 -0.086854 0.298924 -0.013600 15 H -0.041861 -0.092422 -0.011677 -0.034634 -0.081824 0.087079 16 H -0.182729 -0.041881 -0.005071 -0.033458 0.128847 0.424193 17 C -0.376155 0.010731 0.036739 -0.010297 0.018997 -0.036049 18 C -0.347553 0.182148 -0.005111 0.054533 -0.080926 0.067700 19 H 0.000178 -0.023547 -0.004825 0.000455 0.001076 0.001404 20 H -0.053127 0.026656 -0.025131 0.004570 -0.004404 0.005030 21 C -0.049687 -0.067824 -0.047859 -0.000870 0.002821 0.002645 22 C -0.024565 -0.019606 0.000481 0.000149 -0.001423 -0.018834 23 H -0.336013 0.029389 -0.005326 0.013430 -0.022404 -0.027491 24 H 0.012187 0.007013 -0.005089 -0.001413 -0.000244 0.002900 25 H 0.007725 -0.010347 -0.001132 -0.000662 0.000519 -0.002073 26 H -0.220185 0.009953 -0.002598 0.008627 -0.003938 -0.036227 27 H -0.121709 -0.016448 -0.081828 -0.022383 -0.035402 -0.048974 28 H -0.010709 -0.003422 0.028774 0.007749 -0.001651 0.035812 29 O -0.037471 -0.000905 0.000286 0.000869 -0.002778 -0.002389 30 H -0.041917 -0.001216 0.000041 0.000092 0.001215 -0.006454 31 C -0.040809 -0.006211 -0.000388 -0.000128 0.000040 0.004526 32 H 0.002075 0.000245 0.000029 0.000004 0.000003 0.000036 33 H 0.001210 0.000110 0.000027 0.000001 -0.000025 -0.001213 34 H -0.002057 -0.000747 -0.000004 -0.000001 0.000009 0.000339 35 S 0.008641 0.000885 0.000083 -0.000144 0.000882 -0.000374 36 O -0.017951 -0.000692 -0.000127 0.000051 -0.000446 0.003336 37 O -0.014343 -0.001881 0.000205 -0.000294 0.000366 0.025853 38 C 0.001916 0.000066 0.000000 -0.000000 0.000130 0.000399 39 H -0.000107 -0.000003 -0.000000 -0.000000 -0.000012 0.000173 40 H 0.000132 0.000005 -0.000000 0.000001 0.000005 -0.000335 41 H -0.000074 0.000005 0.000000 -0.000000 0.000012 0.000172 42 H 0.001607 0.001239 -0.000023 0.000029 0.001711 0.009972 43 Cl 0.000834 0.000356 -0.000039 0.000198 -0.002190 0.003572 44 H -0.000067 -0.000094 0.000046 -0.000086 0.000562 0.001040 45 H -0.004128 -0.000108 -0.000101 -0.000846 0.006159 0.000284 46 O -0.025600 0.003817 -0.001095 0.005830 -0.046299 0.013147 47 H -0.010481 0.001288 0.000038 0.001282 -0.002213 0.002228 48 O 0.003988 -0.000450 -0.000004 -0.001298 0.011983 0.000082 49 H -0.001078 -0.000308 -0.000028 -0.000546 0.001220 0.001296 7 8 9 10 11 12 1 C 0.056270 -0.122404 -0.009220 -0.004210 -0.022507 0.008976 2 C 0.124531 0.020412 -0.060740 -0.051270 0.004347 0.003715 3 C -0.036408 -0.001671 0.331205 0.347397 -0.044125 0.009064 4 C -0.035390 -0.067446 -0.028237 -0.008451 0.379499 0.294064 5 C 0.028712 -0.010315 0.026643 0.012818 -0.041165 0.009081 6 C 0.007984 -0.083983 -0.003181 0.001536 0.001804 0.012980 7 C 5.917420 -0.026072 0.009855 -0.013321 0.000209 -0.000373 8 H -0.026072 0.802987 -0.010547 0.028257 0.012454 -0.010851 9 H 0.009855 -0.010547 0.463461 0.003482 -0.008882 0.012911 10 H -0.013321 0.028257 0.003482 0.435373 -0.001821 0.000480 11 H 0.000209 0.012454 -0.008882 -0.001821 0.390464 -0.004668 12 H -0.000373 -0.010851 0.012911 0.000480 -0.004668 0.407928 13 H 0.000573 -0.000516 -0.005363 -0.001825 0.004996 -0.012291 14 H 0.000467 -0.007609 0.004574 -0.000214 -0.012436 0.013135 15 H 0.012856 0.021125 0.001926 0.000522 0.005737 -0.007953 16 H -0.004768 -0.004529 0.007670 0.001773 -0.001988 0.003708 17 C 0.057379 0.034437 -0.011591 -0.002818 0.001886 0.003013 18 C -0.164192 -0.072688 -0.004186 0.001316 0.001501 -0.000536 19 H 0.267574 0.001733 0.000239 0.003830 0.000188 -0.000396 20 H 0.311252 -0.011717 0.005096 -0.004112 0.000890 0.000282 21 C 0.287228 -0.059682 -0.004044 0.003163 -0.000771 0.000001 22 C 0.018382 -0.002190 -0.001796 -0.000069 0.000113 -0.000030 23 H -0.075840 -0.030557 -0.000115 -0.000342 0.000790 0.000072 24 H -0.063174 -0.009488 -0.000380 0.001220 -0.000033 -0.000023 25 H -0.025575 0.001420 -0.000010 0.000453 0.000011 -0.000020 26 H -0.005108 -0.000228 -0.001952 0.000016 0.000136 -0.000084 27 H 0.030719 0.017460 0.003065 0.002041 0.000763 -0.002594 28 H -0.057685 -0.004738 -0.001699 0.000013 0.000239 0.000809 29 O -0.000644 0.000193 0.000038 0.000009 0.000054 0.000034 30 H -0.007729 0.001350 -0.000307 0.000019 -0.000032 -0.000006 31 C -0.009519 -0.000996 0.000036 0.000035 -0.000002 -0.000002 32 H 0.000928 -0.000051 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001475 0.000450 -0.000003 -0.000005 0.000000 0.000000 34 H -0.000945 0.000215 0.000005 0.000001 0.000001 -0.000000 35 S -0.000337 0.000905 0.000029 0.000011 -0.000054 -0.000032 36 O -0.000310 -0.000419 -0.000003 -0.000004 0.000033 0.000011 37 O 0.000036 -0.000623 0.000051 0.000000 -0.000026 -0.000005 38 C 0.000007 0.000020 -0.000000 0.000000 -0.000000 -0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 41 H -0.000002 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000276 -0.000052 -0.000030 -0.000001 -0.000002 0.000005 43 Cl -0.000015 -0.000058 -0.000028 0.000007 0.000011 0.000027 44 H -0.000004 -0.000009 -0.000000 -0.000000 -0.000005 -0.000000 45 H -0.000030 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-0.000022 0.000105 0.000095 -0.000114 24 H 0.000062 0.000000 0.000002 -0.000015 0.000000 -0.000002 25 H -0.000006 0.000001 0.000004 -0.000007 0.000001 0.000000 26 H 0.008401 0.000769 0.006090 -0.005608 0.008734 -0.004895 27 H 0.000169 -0.000064 0.000043 0.021526 -0.004596 0.000427 28 H -0.005635 -0.000204 -0.002433 0.000549 0.000170 -0.000045 29 O -0.032245 -0.003962 0.000110 0.000551 -0.000082 0.010121 30 H -0.000865 -0.000005 -0.000151 0.000253 -0.000050 0.000039 31 C 0.001981 0.000018 0.000021 0.000008 -0.000002 -0.000163 32 H 0.000042 0.000000 0.000000 0.000004 -0.000000 -0.000001 33 H -0.000053 0.000001 -0.000000 -0.000001 0.000000 -0.000001 34 H -0.000556 -0.000011 -0.000004 -0.000003 0.000003 0.000067 35 S -0.002120 0.008711 0.000506 0.000019 0.000877 -0.016797 36 O 0.001839 -0.000238 0.000003 -0.000026 -0.000002 0.000633 37 O -0.008174 0.019730 0.001083 -0.000824 -0.000646 -0.025893 38 C -0.004930 -0.001342 -0.000016 -0.000044 -0.000014 0.000987 39 H -0.000261 -0.000094 0.000000 0.000000 0.000003 0.000601 40 H 0.003730 0.000168 0.000007 0.000059 0.000009 -0.000992 41 H -0.001248 0.000008 -0.000002 -0.000004 -0.000002 -0.000127 42 H 0.108250 -0.000120 0.000058 -0.000080 0.000119 -0.004806 43 Cl 17.717911 0.008495 -0.000060 0.000099 0.004161 -0.003509 44 H 0.008495 0.470999 0.005470 0.001809 0.013116 0.132130 45 H -0.000060 0.005470 0.538065 0.139292 0.072722 0.017514 46 O 0.000099 0.001809 0.139292 8.354676 0.119011 -0.029291 47 H 0.004161 0.013116 0.072722 0.119011 0.480990 -0.041781 48 O -0.003509 0.132130 0.017514 -0.029291 -0.041781 8.527932 49 H -0.005626 0.077090 0.000322 0.000814 0.006105 0.089287 49 1 C -0.001078 2 C -0.000308 3 C -0.000028 4 C -0.000546 5 C 0.001220 6 C 0.001296 7 C -0.000003 8 H 0.000021 9 H 0.000019 10 H 0.000002 11 H -0.000018 12 H -0.000012 13 H -0.000741 14 H 0.000655 15 H 0.003628 16 H -0.006130 17 C 0.001878 18 C -0.000211 19 H 0.000000 20 H -0.000002 21 C -0.000021 22 C -0.000094 23 H -0.000281 24 H 0.000002 25 H 0.000001 26 H -0.001250 27 H 0.001420 28 H -0.000056 29 O 0.006265 30 H 0.000057 31 C -0.000169 32 H -0.000001 33 H -0.000006 34 H 0.000092 35 S 0.015840 36 O 0.000082 37 O -0.055737 38 C -0.004006 39 H 0.000465 40 H 0.000263 41 H -0.000531 42 H -0.003117 43 Cl -0.005626 44 H 0.077090 45 H 0.000322 46 O 0.000814 47 H 0.006105 48 O 0.089287 49 H 0.495406 Mulliken charges: 1 1 C 1.156116 2 C -0.302104 3 C -0.469449 4 C -0.728639 5 C -0.652932 6 C -0.452349 7 C -0.606108 8 H 0.595867 9 H 0.283846 10 H 0.244624 11 H 0.331646 12 H 0.260513 13 H 0.209548 14 H 0.273875 15 H 0.485585 16 H -0.087518 17 C -1.250351 18 C -0.138171 19 H 0.303230 20 H 0.304394 21 C -0.754068 22 C 0.510910 23 H 0.154134 24 H 0.368432 25 H 0.309438 26 H -0.094358 27 H 0.335863 28 H 0.470313 29 O -0.274332 30 H 0.291058 31 C -1.142519 32 H 0.301537 33 H 0.262032 34 H 0.244897 35 S 1.269420 36 O -0.693862 37 O -0.703511 38 C -0.826456 39 H 0.299048 40 H 0.271354 41 H 0.234549 42 H 0.176838 43 Cl -0.769769 44 H 0.272099 45 H 0.231230 46 O -0.576029 47 H 0.346563 48 O -0.654178 49 H 0.377742 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.156116 2 C 0.293764 3 C 0.059022 4 C -0.136480 5 C -0.169509 6 C -0.054282 7 C 0.001516 17 C -0.538533 18 C 0.015963 21 C -0.076198 22 C 0.801968 29 O -0.097494 31 C -0.334053 35 S 1.269420 36 O -0.693862 37 O -0.703511 38 C -0.021505 43 Cl -0.769769 46 O 0.001765 48 O -0.004336 APT charges: 1 1 C 0.055786 2 C 0.126912 3 C 0.085531 4 C 0.126730 5 C 0.080175 6 C 0.100298 7 C 0.031295 8 H -0.059871 9 H -0.031572 10 H -0.046142 11 H -0.052660 12 H -0.050994 13 H 0.003623 14 H -0.046585 15 H -0.043921 16 H -0.013970 17 C -0.042922 18 C 0.065171 19 H -0.009778 20 H -0.000025 21 C -0.107239 22 C 0.577700 23 H 0.060581 24 H 0.010761 25 H 0.086726 26 H 0.030011 27 H 0.047422 28 H -0.014540 29 O -1.409011 30 H 0.081019 31 C -0.146693 32 H 0.047302 33 H 0.045323 34 H 0.089819 35 S 2.806348 36 O -1.107149 37 O -1.153740 38 C -0.237909 39 H 0.062298 40 H 0.069194 41 H 0.055482 42 H 0.837171 43 Cl -1.052827 44 H 0.445183 45 H 0.383066 46 O -0.792658 47 H 0.428567 48 O -0.844078 49 H 0.424792 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055786 2 C 0.067041 3 C 0.007816 4 C 0.023076 5 C 0.037213 6 C 0.042407 7 C 0.021492 17 C 0.019971 18 C 0.125753 21 C -0.009752 22 C 0.658718 29 O -0.571839 31 C 0.035751 35 S 2.806348 36 O -1.107149 37 O -1.153740 38 C -0.050936 43 Cl -1.052827 46 O 0.018974 48 O 0.025896 Electronic spatial extent (au): = 7497.4212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9640 Y= -17.5848 Z= -0.4327 Tot= 21.2732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.0418 YY= -149.7120 ZZ= -152.0532 XY= -7.4143 XZ= -11.4546 YZ= -20.8785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.2272 YY= -8.4430 ZZ= -10.7842 XY= -7.4143 XZ= -11.4546 YZ= -20.8785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4976 YYY= -196.2733 ZZZ= -18.7966 XYY= -58.2008 XXY= -107.2565 XXZ= -33.9444 XZZ= -47.8590 YZZ= -35.7050 YYZ= 2.8338 XYZ= -4.6990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4804.3085 YYYY= -3418.7014 ZZZZ= -1401.8189 XXXY= -171.8578 XXXZ= -203.3836 YYYX= -16.1271 YYYZ= -189.1957 ZZZX= -118.9042 ZZZY= -73.1796 XXYY= -1377.8210 XXZZ= -1196.3401 YYZZ= -782.2778 XXYZ= -39.7106 YYXZ= -9.6107 ZZXY= -31.3506 N-N= 2.219843204591D+03 E-N=-8.556082981720D+03 KE= 1.741732697968D+03 Exact polarizability: 291.586 -8.889 290.144 5.354 -7.646 264.778 Approx polarizability: 238.646 -1.263 238.746 3.282 -2.580 232.466 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -42.1311 -13.7901 0.0018 0.0019 0.0020 6.2962 Low frequencies --- 7.4366 13.9088 23.9436 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11191.0178028 8373.6243641 554.5825068 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 -- -41.8940 -5.3772 23.6816 Red. masses -- 3.5539 4.4339 7.8566 Frc consts -- 0.0037 0.0001 0.0026 IR Inten -- 17.1977 20.0056 5.5928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.04 0.04 2 6 -0.06 0.05 0.02 -0.01 0.00 -0.00 0.02 -0.02 0.02 3 6 -0.01 0.07 0.01 -0.02 -0.01 0.04 -0.03 -0.05 -0.01 4 6 0.01 0.03 -0.01 -0.03 0.04 0.07 -0.05 -0.04 -0.01 5 6 0.02 -0.03 -0.03 -0.04 0.06 0.08 -0.06 0.02 0.01 6 6 -0.04 -0.06 -0.03 -0.02 0.07 0.04 -0.00 0.05 0.04 7 6 -0.07 0.09 0.06 -0.01 -0.04 -0.05 0.04 -0.03 0.02 8 1 -0.11 0.03 0.04 0.01 0.03 -0.02 0.05 -0.03 0.02 9 1 0.02 0.09 0.00 -0.03 -0.04 0.06 -0.07 -0.04 -0.01 10 1 -0.02 0.12 0.03 -0.02 -0.02 0.03 -0.03 -0.10 -0.02 11 1 -0.02 0.03 0.00 -0.02 0.06 0.05 -0.02 -0.06 -0.01 12 1 0.05 0.05 -0.02 -0.05 0.03 0.10 -0.09 -0.06 -0.03 13 1 0.05 -0.04 -0.03 -0.05 0.04 0.09 -0.09 0.05 -0.00 14 1 0.02 -0.05 -0.03 -0.04 0.08 0.09 -0.07 0.02 0.00 15 1 -0.09 -0.06 -0.02 0.00 0.09 0.03 0.04 0.03 0.05 16 1 -0.03 -0.11 -0.06 -0.02 0.08 0.06 -0.01 0.10 0.06 17 6 0.00 -0.03 -0.03 -0.03 -0.01 0.04 -0.04 0.08 0.04 18 6 -0.15 -0.07 -0.00 0.03 0.04 -0.02 0.07 0.06 0.07 19 1 -0.06 0.06 0.08 -0.02 -0.01 -0.06 0.06 -0.06 0.01 20 1 -0.08 0.14 0.05 -0.00 -0.09 -0.03 0.02 -0.03 0.01 21 6 -0.03 0.10 0.12 -0.04 -0.05 -0.10 0.07 0.00 0.03 22 6 0.16 0.03 -0.08 -0.15 -0.04 0.00 0.03 0.08 0.10 23 1 -0.27 -0.08 -0.01 0.08 0.07 -0.03 0.14 0.06 0.08 24 1 -0.13 -0.07 0.29 0.01 0.06 -0.21 0.12 0.02 -0.00 25 1 0.11 0.29 0.22 -0.13 -0.18 -0.17 0.05 -0.03 0.01 26 1 0.01 0.01 -0.09 -0.04 -0.04 0.07 -0.04 0.10 0.06 27 1 -0.03 -0.04 0.01 -0.00 0.00 0.04 -0.07 0.07 0.01 28 1 0.07 -0.05 -0.01 -0.07 -0.01 0.02 -0.05 0.08 0.04 29 8 0.00 -0.06 -0.01 -0.02 0.01 -0.01 -0.06 -0.05 -0.10 30 1 0.31 0.07 -0.10 -0.22 -0.08 0.02 -0.04 0.09 0.10 31 6 0.06 0.00 -0.11 -0.11 -0.03 -0.01 0.11 0.12 0.14 32 1 0.15 0.06 -0.03 -0.16 -0.07 -0.06 0.12 0.11 0.13 33 1 -0.07 -0.03 -0.06 -0.06 0.01 -0.05 0.16 0.10 0.13 34 1 0.08 -0.03 -0.24 -0.12 -0.03 0.05 0.09 0.18 0.17 35 16 0.05 -0.01 0.00 0.03 -0.01 0.02 -0.02 0.01 -0.09 36 8 0.15 -0.07 -0.00 0.18 -0.13 0.10 0.05 -0.02 -0.12 37 8 -0.04 -0.02 -0.00 -0.11 -0.07 -0.08 -0.06 0.02 -0.07 38 6 0.07 0.13 0.04 0.07 0.24 0.07 -0.01 0.08 -0.06 39 1 0.10 0.17 0.05 0.11 0.26 0.09 0.02 0.12 -0.05 40 1 -0.01 0.16 0.05 -0.06 0.34 0.03 -0.06 0.10 -0.04 41 1 0.13 0.13 0.04 0.18 0.29 0.13 0.03 0.07 -0.07 42 1 -0.03 -0.05 0.01 -0.02 0.02 -0.01 -0.09 -0.07 -0.04 43 17 -0.05 -0.04 0.00 0.05 0.01 -0.03 -0.21 -0.14 0.10 44 1 -0.03 -0.03 0.01 0.05 -0.03 -0.07 0.18 -0.07 0.12 45 1 -0.03 -0.00 0.01 0.09 -0.03 -0.05 -0.04 -0.01 -0.14 46 8 -0.01 0.01 0.01 0.06 -0.04 -0.03 0.07 0.03 -0.19 47 1 -0.01 -0.00 0.01 0.03 -0.04 -0.05 0.19 0.04 -0.13 48 8 -0.02 -0.02 0.01 0.04 -0.05 -0.08 0.31 -0.03 0.08 49 1 -0.04 -0.01 0.01 0.02 -0.07 -0.05 0.26 -0.02 0.07 4 5 6 A A A Frequencies -- 32.6129 37.5821 42.9141 Red. masses -- 7.4660 4.9726 4.6966 Frc consts -- 0.0047 0.0041 0.0051 IR Inten -- 2.2637 4.7806 7.0982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.04 -0.03 0.03 0.02 -0.04 0.02 0.04 2 6 -0.08 -0.04 -0.00 -0.01 -0.01 -0.08 -0.03 0.00 0.01 3 6 -0.08 -0.04 -0.00 -0.04 -0.03 -0.15 -0.06 -0.01 0.04 4 6 -0.10 -0.05 -0.02 0.02 -0.03 -0.12 -0.06 0.04 0.07 5 6 -0.10 -0.06 -0.06 0.01 0.01 -0.01 -0.06 0.06 0.11 6 6 -0.10 -0.06 -0.06 0.03 0.03 0.05 -0.03 0.07 0.08 7 6 -0.06 -0.03 0.02 -0.04 -0.00 -0.09 -0.03 -0.04 -0.03 8 1 -0.11 -0.05 0.01 0.06 -0.03 -0.08 -0.01 0.03 -0.01 9 1 -0.06 -0.03 -0.01 -0.12 -0.01 -0.15 -0.09 -0.04 0.05 10 1 -0.09 -0.04 0.02 -0.03 -0.05 -0.22 -0.06 -0.03 0.01 11 1 -0.12 -0.06 -0.01 0.10 -0.05 -0.13 -0.03 0.06 0.05 12 1 -0.10 -0.05 -0.03 -0.01 -0.04 -0.16 -0.08 0.03 0.10 13 1 -0.08 -0.05 -0.07 -0.07 0.02 0.00 -0.09 0.04 0.14 14 1 -0.12 -0.07 -0.07 0.06 0.01 0.01 -0.05 0.10 0.13 15 1 -0.12 -0.07 -0.05 0.10 0.02 0.05 -0.01 0.10 0.06 16 1 -0.09 -0.06 -0.08 0.01 0.05 0.12 -0.04 0.09 0.11 17 6 -0.05 -0.04 -0.05 -0.13 0.04 0.03 -0.08 -0.02 0.07 18 6 -0.10 -0.06 -0.03 -0.01 0.02 0.07 -0.02 0.02 0.00 19 1 -0.06 -0.05 0.04 -0.01 -0.06 -0.15 -0.00 -0.07 -0.07 20 1 -0.06 -0.00 0.01 -0.14 0.02 -0.10 -0.07 -0.06 -0.02 21 6 -0.04 -0.01 0.04 0.03 0.04 0.01 0.03 0.01 -0.03 22 6 0.04 -0.01 -0.06 0.07 0.10 0.09 0.08 0.04 -0.03 23 1 -0.15 -0.07 -0.04 0.05 0.02 0.08 -0.02 0.06 -0.01 24 1 -0.07 -0.08 0.11 0.07 -0.03 0.07 0.04 -0.03 -0.00 25 1 0.04 0.07 0.08 0.04 0.13 0.06 0.07 0.04 -0.01 26 1 -0.05 -0.02 -0.08 -0.13 0.09 0.08 -0.08 0.02 0.07 27 1 -0.07 -0.04 -0.04 -0.17 0.03 0.02 -0.12 -0.03 0.11 28 1 -0.02 -0.05 -0.04 -0.15 0.03 0.01 -0.07 -0.07 0.04 29 8 -0.05 0.11 0.04 -0.05 0.01 -0.04 -0.11 0.07 -0.09 30 1 0.10 0.01 -0.08 0.03 0.13 0.08 0.08 0.02 -0.03 31 6 0.01 -0.02 -0.08 0.12 0.13 0.15 0.10 0.06 -0.07 32 1 0.05 0.00 -0.05 0.14 0.15 0.17 0.12 0.04 -0.08 33 1 -0.05 -0.04 -0.06 0.17 0.09 0.16 0.10 0.07 -0.08 34 1 0.01 -0.03 -0.14 0.11 0.19 0.17 0.09 0.08 -0.07 35 16 -0.05 0.08 0.05 -0.03 0.00 -0.03 0.05 -0.02 0.00 36 8 -0.08 0.10 0.05 0.01 -0.03 -0.01 0.04 0.01 -0.05 37 8 -0.01 0.08 0.04 -0.06 -0.01 -0.05 0.24 -0.04 -0.03 38 6 -0.06 0.04 0.07 -0.02 0.07 -0.00 -0.03 -0.14 0.24 39 1 -0.05 0.03 0.07 -0.00 0.09 0.01 0.08 -0.22 0.31 40 1 -0.05 0.03 0.08 -0.07 0.09 -0.00 -0.04 -0.16 0.27 41 1 -0.09 0.04 0.07 0.00 0.08 0.00 -0.19 -0.13 0.26 42 1 0.02 0.08 0.06 -0.01 -0.02 -0.02 -0.08 0.04 -0.07 43 17 0.21 0.00 0.05 0.14 -0.08 -0.03 -0.02 0.01 -0.05 44 1 0.32 0.08 0.05 -0.04 -0.05 0.00 -0.02 -0.01 -0.09 45 1 0.07 -0.14 -0.09 0.05 -0.11 0.15 0.05 -0.03 -0.07 46 8 0.09 -0.17 -0.14 0.00 -0.11 0.18 0.01 -0.04 -0.04 47 1 0.22 -0.12 -0.08 -0.05 -0.10 0.15 -0.04 -0.04 -0.07 48 8 0.32 0.06 0.05 -0.11 -0.04 0.03 -0.02 -0.04 -0.10 49 1 0.25 0.04 0.09 -0.11 -0.02 0.01 0.05 -0.05 -0.10 7 8 9 A A A Frequencies -- 49.8504 66.2731 69.5209 Red. masses -- 4.6145 6.1037 5.5452 Frc consts -- 0.0068 0.0158 0.0158 IR Inten -- 20.1576 6.7153 3.5743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 0.05 0.02 -0.07 -0.06 0.07 -0.02 2 6 -0.01 0.00 0.05 0.04 -0.01 -0.01 -0.05 0.02 -0.01 3 6 -0.01 -0.00 0.06 0.01 -0.03 0.05 -0.10 -0.01 0.02 4 6 -0.11 -0.04 -0.01 -0.06 0.02 0.05 -0.14 0.03 0.03 5 6 -0.10 -0.03 -0.14 -0.05 0.04 -0.02 -0.14 0.08 0.01 6 6 -0.08 -0.01 -0.14 -0.02 0.05 -0.08 -0.09 0.10 -0.02 7 6 0.06 0.03 0.11 0.10 -0.04 -0.02 -0.01 -0.02 -0.03 8 1 -0.07 -0.03 0.08 0.01 0.01 -0.02 -0.05 0.03 -0.02 9 1 0.06 0.03 0.04 0.03 -0.05 0.06 -0.10 -0.02 0.03 10 1 -0.03 -0.02 0.15 0.01 -0.05 0.09 -0.09 -0.04 0.03 11 1 -0.18 -0.08 0.03 -0.09 0.04 0.05 -0.14 0.04 0.03 12 1 -0.12 -0.04 -0.01 -0.07 0.01 0.10 -0.17 0.02 0.05 13 1 -0.04 0.01 -0.19 -0.02 0.03 -0.03 -0.14 0.08 0.01 14 1 -0.18 -0.06 -0.19 -0.11 0.06 -0.03 -0.17 0.10 0.00 15 1 -0.15 -0.05 -0.10 -0.06 0.06 -0.09 -0.09 0.10 -0.03 16 1 -0.07 -0.01 -0.22 -0.02 0.06 -0.13 -0.09 0.12 -0.03 17 6 0.09 0.10 -0.11 0.08 0.02 -0.08 -0.06 0.07 -0.02 18 6 0.05 0.06 -0.03 0.08 0.02 -0.09 0.00 0.08 -0.04 19 1 0.02 0.06 0.21 0.11 -0.06 0.01 0.00 -0.04 -0.02 20 1 0.17 0.04 0.11 0.13 -0.06 -0.01 -0.01 -0.04 -0.02 21 6 -0.00 -0.01 0.04 0.14 -0.00 -0.08 0.03 0.02 -0.06 22 6 -0.13 0.02 0.02 0.16 0.04 -0.11 0.01 0.09 -0.03 23 1 0.05 0.01 -0.01 0.09 0.04 -0.10 0.04 0.10 -0.04 24 1 -0.01 0.09 -0.05 0.13 -0.01 -0.08 0.05 0.05 -0.09 25 1 -0.06 -0.12 -0.03 0.19 -0.01 -0.09 0.04 -0.01 -0.08 26 1 0.10 0.05 -0.14 0.08 0.06 -0.11 -0.06 0.08 -0.03 27 1 0.15 0.11 -0.16 0.04 0.01 -0.06 -0.07 0.06 -0.02 28 1 0.10 0.17 -0.06 0.12 0.01 -0.06 -0.05 0.06 -0.02 29 8 -0.03 0.06 -0.09 -0.10 0.03 0.06 0.21 -0.16 0.13 30 1 -0.15 0.04 0.02 0.16 0.04 -0.11 -0.03 0.09 -0.03 31 6 -0.09 0.02 0.06 0.18 0.06 -0.12 0.06 0.12 -0.02 32 1 -0.10 0.03 0.06 0.15 0.04 -0.13 0.05 0.10 -0.04 33 1 -0.08 0.00 0.06 0.22 0.07 -0.13 0.13 0.13 -0.04 34 1 -0.09 0.03 0.06 0.17 0.07 -0.06 0.05 0.17 0.03 35 16 0.06 0.02 -0.03 -0.11 -0.04 0.06 0.08 -0.07 0.05 36 8 0.08 0.01 -0.05 -0.10 -0.08 0.14 0.03 -0.04 0.03 37 8 0.13 -0.00 -0.07 -0.15 -0.09 -0.01 -0.00 -0.02 0.13 38 6 0.03 0.00 0.09 -0.10 0.02 0.07 0.12 -0.11 -0.16 39 1 0.09 -0.02 0.13 -0.11 -0.02 0.08 0.01 -0.06 -0.23 40 1 -0.00 0.01 0.10 -0.12 0.06 0.02 0.19 -0.15 -0.16 41 1 -0.03 0.01 0.11 -0.08 0.06 0.12 0.18 -0.15 -0.22 42 1 0.01 0.02 -0.04 -0.05 0.02 0.05 0.15 -0.11 0.08 43 17 0.06 -0.08 0.06 0.03 -0.02 0.04 0.04 0.00 -0.00 44 1 -0.08 -0.10 0.09 -0.05 -0.12 0.02 -0.00 0.01 0.03 45 1 -0.10 0.04 0.11 0.01 0.21 0.06 -0.13 -0.05 -0.04 46 8 -0.05 0.01 0.05 0.08 0.20 -0.00 -0.11 -0.08 -0.09 47 1 -0.03 -0.06 0.07 0.06 0.06 0.01 -0.04 -0.08 -0.05 48 8 -0.10 -0.08 0.11 -0.06 -0.12 0.03 -0.01 -0.00 0.02 49 1 -0.03 -0.06 0.06 -0.08 -0.12 0.02 -0.02 -0.01 0.04 10 11 12 A A A Frequencies -- 76.9680 81.4164 83.0462 Red. masses -- 7.6863 6.1845 7.1781 Frc consts -- 0.0268 0.0242 0.0292 IR Inten -- 11.5874 4.3764 13.6260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.00 0.03 0.02 -0.05 -0.07 -0.02 -0.02 2 6 -0.06 -0.05 -0.02 0.02 0.00 0.02 -0.07 -0.04 -0.03 3 6 -0.07 -0.06 -0.02 0.02 0.00 0.05 -0.08 -0.04 -0.04 4 6 -0.06 -0.05 -0.01 -0.05 -0.01 0.00 -0.07 -0.03 -0.03 5 6 -0.06 -0.04 -0.00 -0.04 -0.00 -0.09 -0.07 -0.02 -0.01 6 6 -0.06 -0.04 -0.01 -0.03 0.00 -0.10 -0.07 -0.02 -0.02 7 6 -0.06 -0.06 -0.02 0.08 0.01 0.05 -0.06 -0.03 -0.02 8 1 -0.04 -0.05 -0.02 -0.02 -0.01 0.03 -0.06 -0.05 -0.02 9 1 -0.09 -0.06 -0.02 0.07 0.01 0.04 -0.11 -0.05 -0.04 10 1 -0.06 -0.07 -0.04 0.01 -0.00 0.11 -0.08 -0.06 -0.07 11 1 -0.05 -0.04 -0.01 -0.11 -0.02 0.02 -0.05 -0.03 -0.04 12 1 -0.06 -0.05 -0.00 -0.05 -0.01 0.02 -0.08 -0.04 -0.03 13 1 -0.05 -0.04 -0.01 0.00 0.01 -0.12 -0.08 -0.03 0.00 14 1 -0.06 -0.04 -0.00 -0.10 -0.02 -0.12 -0.06 -0.00 0.00 15 1 -0.06 -0.04 -0.00 -0.08 -0.02 -0.09 -0.07 -0.01 -0.02 16 1 -0.05 -0.05 -0.01 -0.02 0.01 -0.17 -0.07 -0.03 -0.02 17 6 -0.07 -0.01 -0.01 0.08 0.06 -0.09 -0.08 -0.01 -0.02 18 6 -0.04 -0.03 0.02 0.06 0.03 -0.04 -0.06 -0.02 -0.01 19 1 -0.05 -0.07 -0.03 0.06 0.02 0.11 -0.05 -0.05 -0.02 20 1 -0.06 -0.07 -0.02 0.14 0.01 0.05 -0.09 -0.01 -0.02 21 6 -0.05 -0.05 -0.03 0.05 0.00 -0.01 -0.03 -0.01 0.02 22 6 -0.07 -0.02 0.03 -0.01 0.03 -0.01 -0.00 0.01 -0.01 23 1 -0.00 -0.03 0.02 0.07 0.01 -0.03 -0.08 -0.03 -0.01 24 1 -0.03 -0.04 -0.05 0.04 0.05 -0.05 -0.03 -0.06 0.07 25 1 -0.06 -0.07 -0.04 0.04 -0.06 -0.04 -0.01 0.05 0.06 26 1 -0.07 0.01 -0.01 0.09 0.04 -0.11 -0.08 0.02 -0.03 27 1 -0.09 -0.01 -0.03 0.12 0.07 -0.11 -0.11 -0.02 -0.01 28 1 -0.07 0.00 -0.00 0.09 0.10 -0.06 -0.06 -0.02 -0.02 29 8 -0.02 -0.15 0.03 -0.06 -0.09 0.04 0.14 0.12 -0.03 30 1 -0.11 -0.02 0.04 -0.03 0.05 -0.02 0.02 0.03 -0.02 31 6 -0.02 0.00 0.05 0.03 0.04 0.03 -0.01 0.01 -0.00 32 1 0.00 -0.00 0.05 0.01 0.05 0.03 0.00 0.03 0.01 33 1 0.00 -0.02 0.05 0.06 0.02 0.03 -0.03 -0.01 0.01 34 1 -0.03 0.05 0.05 0.02 0.06 0.05 -0.01 0.01 -0.02 35 16 0.03 -0.01 0.03 -0.03 -0.02 0.05 0.06 -0.01 -0.05 36 8 0.08 0.02 -0.10 0.01 -0.01 -0.01 -0.03 -0.02 0.08 37 8 0.03 0.06 0.15 -0.04 0.02 0.10 0.07 -0.07 -0.14 38 6 0.02 -0.01 0.06 -0.03 0.01 0.08 0.07 -0.07 -0.15 39 1 0.07 0.11 0.07 0.00 0.06 0.09 -0.03 -0.21 -0.18 40 1 -0.03 -0.06 0.18 -0.07 -0.00 0.13 0.18 -0.04 -0.28 41 1 0.02 -0.09 -0.04 -0.03 -0.02 0.04 0.06 -0.00 -0.05 42 1 -0.05 -0.14 0.03 -0.11 -0.06 0.02 0.14 0.13 -0.06 43 17 0.06 -0.08 -0.14 -0.11 0.01 -0.09 -0.07 0.13 0.13 44 1 0.03 0.06 0.01 0.09 0.19 -0.15 0.03 -0.06 -0.04 45 1 0.09 0.34 0.08 0.32 -0.35 -0.00 0.41 0.04 0.11 46 8 0.20 0.42 0.08 0.12 -0.25 0.27 0.28 0.08 0.25 47 1 0.19 0.35 0.08 -0.06 0.02 0.14 0.05 0.10 0.13 48 8 0.04 0.17 0.04 0.09 0.16 -0.16 0.06 -0.13 -0.07 49 1 -0.06 0.21 -0.01 0.04 0.13 -0.10 0.09 -0.15 -0.03 13 14 15 A A A Frequencies -- 109.4096 118.4810 165.2320 Red. masses -- 2.9881 7.9161 2.5091 Frc consts -- 0.0211 0.0655 0.0404 IR Inten -- 11.0802 2.1636 12.3279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.05 -0.01 -0.01 -0.01 0.02 -0.02 -0.08 2 6 -0.04 0.02 -0.02 -0.01 0.00 -0.01 0.02 -0.05 -0.09 3 6 0.04 0.07 0.11 0.00 0.01 0.02 -0.01 -0.07 -0.02 4 6 0.04 0.11 0.13 -0.00 0.02 0.03 0.00 0.09 0.10 5 6 0.06 -0.04 -0.00 0.00 0.00 0.00 0.00 0.06 0.08 6 6 -0.03 -0.10 -0.07 -0.01 -0.01 -0.01 -0.01 0.03 -0.06 7 6 -0.06 -0.03 -0.07 -0.01 -0.00 -0.01 0.02 -0.02 -0.05 8 1 -0.09 0.09 -0.04 -0.02 0.02 -0.01 0.03 -0.05 -0.09 9 1 0.11 -0.01 0.14 0.02 -0.01 0.03 -0.09 -0.17 0.04 10 1 0.02 0.15 0.14 -0.00 0.02 0.03 0.00 -0.09 -0.10 11 1 -0.09 0.21 0.12 -0.03 0.04 0.02 -0.02 0.24 0.03 12 1 0.13 0.15 0.25 0.01 0.03 0.05 0.01 0.09 0.25 13 1 0.20 -0.06 -0.03 0.02 -0.01 0.00 0.04 -0.02 0.14 14 1 0.02 -0.07 -0.04 -0.01 0.00 -0.00 -0.01 0.14 0.12 15 1 -0.14 -0.08 -0.07 -0.02 -0.00 -0.02 -0.08 0.09 -0.09 16 1 -0.01 -0.18 -0.13 -0.00 -0.01 -0.03 -0.00 -0.00 -0.11 17 6 0.00 -0.04 -0.06 0.00 -0.01 -0.01 -0.02 -0.01 -0.07 18 6 -0.06 -0.08 -0.00 -0.01 -0.02 -0.01 0.04 -0.00 -0.04 19 1 -0.06 -0.01 -0.10 -0.00 -0.01 -0.02 0.06 -0.08 -0.09 20 1 -0.06 -0.09 -0.05 -0.01 -0.01 -0.01 -0.07 0.06 -0.09 21 6 -0.05 -0.02 -0.14 0.00 0.00 -0.02 0.06 -0.00 0.13 22 6 -0.01 0.01 0.05 0.02 0.01 -0.01 0.02 0.04 -0.01 23 1 0.07 -0.08 0.01 -0.00 -0.02 -0.01 -0.06 -0.08 -0.03 24 1 -0.06 -0.01 -0.15 -0.00 -0.01 -0.00 0.10 -0.13 0.25 25 1 -0.04 -0.06 -0.16 0.02 0.01 -0.01 0.06 0.16 0.23 26 1 0.00 -0.13 -0.04 0.00 -0.02 -0.01 -0.01 0.08 -0.09 27 1 0.10 -0.01 -0.10 0.01 -0.01 -0.01 -0.11 -0.04 -0.04 28 1 -0.06 0.03 -0.06 -0.01 -0.01 -0.01 0.04 -0.06 -0.07 29 8 0.00 0.02 -0.01 -0.02 0.04 -0.08 0.01 0.02 -0.01 30 1 -0.13 0.04 0.04 0.01 0.02 -0.01 0.12 0.12 -0.06 31 6 0.11 0.07 0.17 0.02 0.01 0.02 -0.10 -0.04 0.09 32 1 0.14 0.10 0.20 0.01 0.02 0.03 -0.06 0.10 0.23 33 1 0.23 -0.01 0.18 0.05 -0.00 0.02 -0.30 -0.17 0.20 34 1 0.09 0.21 0.23 0.02 0.02 0.04 -0.08 -0.16 -0.10 35 16 0.00 0.01 -0.01 -0.00 -0.10 -0.05 0.00 -0.00 -0.00 36 8 -0.00 0.02 -0.00 0.01 -0.17 0.08 -0.00 -0.01 0.02 37 8 0.01 0.01 -0.01 -0.00 -0.17 -0.16 0.01 -0.01 -0.02 38 6 0.00 0.01 -0.01 -0.01 -0.07 0.02 0.00 -0.01 -0.00 39 1 0.00 0.01 -0.01 -0.01 -0.22 0.05 -0.01 -0.04 -0.00 40 1 0.01 0.01 -0.01 0.00 0.00 -0.11 0.02 0.01 -0.03 41 1 0.00 0.01 -0.01 -0.04 0.02 0.15 0.00 0.01 0.02 42 1 0.01 0.01 -0.00 -0.01 0.06 -0.13 0.02 0.01 0.00 43 17 -0.00 0.01 0.01 0.02 0.12 -0.10 0.01 -0.04 0.03 44 1 0.00 -0.01 -0.01 0.03 0.00 0.30 0.01 0.08 -0.05 45 1 -0.00 -0.01 -0.02 -0.29 0.04 0.16 -0.01 -0.00 -0.03 46 8 0.01 -0.02 -0.03 -0.26 0.06 0.15 -0.01 0.00 -0.02 47 1 0.02 -0.02 -0.02 -0.10 0.20 0.22 -0.01 0.03 -0.02 48 8 -0.02 -0.02 -0.01 0.26 0.19 0.28 -0.02 0.08 -0.04 49 1 -0.02 -0.02 -0.00 0.21 0.29 0.14 -0.03 0.08 -0.04 16 17 18 A A A Frequencies -- 166.8539 187.9396 204.5146 Red. masses -- 5.7101 6.5944 3.9234 Frc consts -- 0.0937 0.1372 0.0967 IR Inten -- 19.0887 16.4369 47.9487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.01 2 6 -0.01 0.03 0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 4 6 -0.01 -0.05 -0.05 0.00 -0.00 -0.00 0.01 0.01 0.01 5 6 -0.01 -0.03 -0.04 0.00 -0.00 -0.01 0.01 0.00 0.01 6 6 0.01 -0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 7 6 -0.02 0.01 0.02 0.00 -0.00 0.00 0.01 0.00 0.01 8 1 -0.02 0.03 0.04 0.00 -0.00 0.00 0.00 -0.01 -0.00 9 1 0.05 0.09 -0.02 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 10 1 -0.00 0.05 0.06 -0.00 -0.01 -0.01 0.00 -0.01 -0.03 11 1 0.00 -0.13 -0.01 0.00 -0.01 -0.00 0.01 0.03 -0.00 12 1 -0.01 -0.05 -0.13 -0.00 -0.00 -0.00 0.01 0.01 0.03 13 1 -0.03 0.01 -0.07 0.02 0.00 -0.02 0.01 -0.01 0.02 14 1 0.00 -0.07 -0.06 -0.00 -0.01 -0.01 0.01 0.02 0.02 15 1 0.04 -0.05 0.05 -0.00 -0.01 0.01 -0.02 0.01 -0.01 16 1 -0.00 0.01 0.06 -0.00 -0.00 0.00 0.00 -0.01 -0.02 17 6 0.01 -0.00 0.04 -0.01 0.01 0.00 0.00 0.01 -0.01 18 6 -0.03 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.00 19 1 -0.03 0.04 0.03 0.00 -0.01 0.00 0.01 0.00 0.01 20 1 0.03 -0.03 0.04 0.00 -0.00 0.00 0.01 0.01 0.00 21 6 -0.03 0.00 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.02 22 6 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 24 1 -0.06 0.07 -0.13 0.01 0.00 -0.00 0.00 -0.01 0.02 25 1 -0.03 -0.08 -0.12 0.00 -0.00 0.00 0.00 0.01 0.02 26 1 0.01 -0.07 0.06 -0.01 0.01 0.01 0.00 0.04 -0.02 27 1 0.07 0.02 0.02 -0.01 0.01 -0.00 -0.03 -0.00 -0.00 28 1 -0.03 0.03 0.04 -0.01 0.01 0.00 0.03 -0.01 -0.01 29 8 0.02 0.07 -0.02 -0.02 -0.01 -0.03 -0.08 -0.14 -0.04 30 1 -0.05 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 31 6 0.05 0.02 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.00 32 1 0.02 -0.05 -0.11 -0.03 -0.02 -0.05 -0.07 -0.04 -0.05 33 1 0.16 0.09 -0.10 0.03 0.03 -0.04 0.09 0.04 -0.04 34 1 0.04 0.07 0.07 0.00 -0.00 0.03 0.00 -0.01 0.11 35 16 0.01 -0.03 -0.01 -0.00 -0.04 -0.03 -0.02 -0.06 -0.06 36 8 -0.01 -0.07 0.09 0.02 -0.07 0.01 0.05 -0.05 -0.16 37 8 0.01 -0.08 -0.09 -0.01 -0.05 -0.04 -0.06 -0.01 0.03 38 6 0.01 -0.03 -0.01 -0.01 -0.03 0.01 -0.04 -0.02 0.05 39 1 -0.03 -0.20 -0.01 -0.01 -0.12 0.03 0.15 0.46 0.08 40 1 0.08 0.02 -0.16 0.01 0.00 -0.05 -0.26 -0.18 0.49 41 1 -0.00 0.06 0.11 -0.04 0.02 0.09 -0.03 -0.28 -0.32 42 1 0.07 0.04 -0.00 -0.03 -0.01 -0.06 -0.09 -0.17 -0.06 43 17 0.04 -0.13 0.15 -0.03 0.08 0.01 0.07 0.14 0.15 44 1 0.05 0.35 -0.25 -0.04 -0.04 0.13 -0.00 0.07 -0.04 45 1 -0.02 -0.01 -0.12 0.18 -0.14 -0.08 0.08 0.07 -0.03 46 8 -0.06 0.06 -0.02 0.31 -0.15 -0.18 -0.03 0.01 0.00 47 1 -0.10 0.19 -0.06 0.45 -0.22 -0.11 -0.09 0.05 -0.03 48 8 -0.05 0.33 -0.21 -0.24 0.22 0.29 0.01 0.02 -0.06 49 1 -0.10 0.32 -0.20 -0.32 0.39 0.04 0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 208.6025 221.5435 229.0040 Red. masses -- 1.1408 2.0256 1.7032 Frc consts -- 0.0292 0.0586 0.0526 IR Inten -- 5.1202 0.1438 5.3263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.01 -0.03 -0.04 0.02 -0.01 -0.02 2 6 -0.01 -0.02 -0.01 -0.02 -0.01 0.02 0.01 0.03 -0.01 3 6 -0.01 -0.02 -0.02 -0.04 -0.02 -0.09 0.01 0.03 0.03 4 6 0.02 0.03 0.02 0.03 -0.02 -0.05 -0.06 -0.03 -0.04 5 6 0.02 -0.00 0.02 0.01 0.05 0.14 -0.07 0.03 0.00 6 6 -0.01 -0.02 -0.02 -0.02 0.02 -0.01 0.01 0.06 0.02 7 6 0.00 0.01 0.02 0.03 0.06 0.12 -0.02 0.02 -0.04 8 1 -0.01 -0.04 -0.00 -0.05 -0.09 0.06 0.00 0.05 -0.02 9 1 -0.06 -0.04 -0.01 -0.14 0.02 -0.10 0.10 0.06 -0.00 10 1 -0.00 -0.02 -0.08 -0.02 -0.06 -0.18 -0.01 0.02 0.12 11 1 0.02 0.08 -0.00 0.18 -0.05 -0.07 -0.03 -0.12 -0.01 12 1 0.04 0.03 0.07 -0.03 -0.04 -0.12 -0.10 -0.05 -0.12 13 1 0.05 -0.03 0.03 -0.10 -0.08 0.27 -0.14 0.04 0.02 14 1 0.03 0.02 0.03 0.09 0.20 0.26 -0.05 0.05 0.02 15 1 -0.07 -0.01 -0.02 -0.08 0.11 -0.05 0.10 0.08 0.01 16 1 -0.00 -0.06 -0.06 -0.01 -0.03 -0.03 -0.01 0.14 0.08 17 6 -0.02 0.02 -0.02 0.07 -0.07 -0.04 0.07 -0.09 0.01 18 6 0.01 0.01 0.01 -0.02 -0.04 -0.06 -0.02 -0.04 -0.05 19 1 -0.00 0.00 0.05 -0.03 0.13 0.29 -0.01 0.02 -0.09 20 1 0.01 0.04 0.01 0.23 0.09 0.12 -0.06 0.01 -0.04 21 6 -0.01 -0.00 0.05 -0.05 0.01 -0.05 -0.00 0.03 -0.00 22 6 -0.00 -0.00 0.00 -0.04 -0.01 -0.03 0.05 0.00 -0.04 23 1 -0.01 -0.00 0.01 -0.00 -0.04 -0.06 -0.06 -0.05 -0.05 24 1 -0.01 -0.01 0.06 -0.14 0.12 -0.13 -0.03 -0.04 0.07 25 1 -0.02 0.02 0.06 -0.03 -0.13 -0.13 0.03 0.11 0.04 26 1 -0.01 0.11 -0.07 0.09 0.07 -0.18 0.06 -0.28 0.07 27 1 -0.11 -0.01 0.00 -0.08 -0.11 0.07 0.26 -0.03 0.01 28 1 0.06 -0.03 -0.01 0.25 -0.17 -0.00 -0.06 -0.02 -0.01 29 8 0.01 0.01 0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 30 1 0.00 -0.03 0.01 -0.09 0.02 -0.05 0.07 0.06 -0.07 31 6 0.01 0.00 -0.03 0.05 0.03 0.07 -0.02 -0.04 0.09 32 1 -0.40 -0.19 -0.30 0.15 0.09 0.14 -0.24 -0.01 0.05 33 1 0.42 0.25 -0.24 0.08 -0.08 0.12 0.15 -0.04 0.05 34 1 -0.00 -0.07 0.55 0.04 0.15 0.02 -0.01 -0.12 0.34 35 16 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 36 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 37 8 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.02 38 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 39 1 -0.00 -0.01 -0.01 -0.01 -0.04 0.01 0.08 0.35 -0.03 40 1 0.01 0.01 -0.02 0.01 0.02 -0.03 -0.10 -0.12 0.29 41 1 0.01 0.02 0.01 -0.01 0.02 0.04 0.05 -0.19 -0.28 42 1 0.01 0.01 0.00 0.00 -0.00 0.00 0.02 0.04 -0.00 43 17 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.02 44 1 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 45 1 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.01 46 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 47 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 48 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 49 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 22 23 24 A A A Frequencies -- 231.3794 266.1433 296.6516 Red. masses -- 1.4168 1.8703 2.2914 Frc consts -- 0.0447 0.0781 0.1188 IR Inten -- 11.1809 40.6848 8.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.03 0.01 0.05 2 6 -0.01 -0.01 0.01 0.01 0.04 0.01 0.04 0.01 -0.02 3 6 -0.01 -0.01 -0.02 -0.03 0.02 -0.00 -0.07 -0.05 -0.09 4 6 0.03 0.01 0.02 -0.05 0.02 -0.01 -0.04 0.04 -0.00 5 6 0.04 -0.02 0.00 -0.04 -0.01 -0.03 -0.04 -0.00 0.06 6 6 -0.01 -0.03 -0.01 -0.03 -0.01 -0.00 -0.05 -0.02 -0.02 7 6 0.01 -0.01 0.03 0.00 0.03 -0.03 -0.05 0.02 -0.08 8 1 -0.01 -0.03 0.01 0.04 0.06 0.00 0.14 0.00 -0.03 9 1 -0.06 -0.03 -0.00 -0.06 0.04 -0.01 -0.20 -0.06 -0.06 10 1 0.00 -0.01 -0.07 -0.02 -0.02 -0.01 -0.04 -0.16 -0.19 11 1 0.02 0.06 0.00 -0.08 0.03 -0.00 -0.03 0.14 -0.06 12 1 0.05 0.02 0.06 -0.03 0.03 0.01 -0.03 0.05 0.09 13 1 0.07 -0.03 -0.00 -0.02 -0.00 -0.04 -0.06 -0.07 0.11 14 1 0.03 -0.02 -0.00 -0.05 -0.03 -0.04 -0.01 0.07 0.11 15 1 -0.06 -0.04 -0.00 -0.06 -0.04 0.02 -0.16 -0.02 -0.01 16 1 0.00 -0.08 -0.04 -0.02 0.01 -0.06 -0.03 -0.03 -0.14 17 6 -0.04 0.05 -0.01 0.01 0.04 0.02 0.19 0.06 -0.01 18 6 0.01 0.02 0.02 0.00 -0.04 0.07 -0.02 -0.02 0.12 19 1 -0.00 -0.00 0.06 -0.00 0.04 -0.03 -0.04 0.03 -0.16 20 1 0.05 -0.01 0.03 0.04 -0.02 -0.01 -0.12 0.02 -0.08 21 6 -0.00 -0.01 -0.01 0.02 0.06 -0.13 -0.04 0.02 -0.01 22 6 -0.02 -0.00 0.02 0.12 -0.04 0.03 0.02 -0.05 0.10 23 1 0.03 0.03 0.02 0.09 0.02 0.06 0.04 -0.01 0.12 24 1 0.01 0.03 -0.05 0.00 0.08 -0.14 -0.02 -0.02 0.02 25 1 -0.02 -0.07 -0.04 0.04 0.01 -0.15 -0.06 0.06 0.02 26 1 -0.03 0.15 -0.04 0.04 0.46 -0.19 0.19 -0.23 -0.02 27 1 -0.15 0.01 0.00 -0.42 -0.09 0.18 0.50 0.16 -0.12 28 1 0.04 0.00 0.01 0.37 -0.22 0.07 0.05 0.27 0.03 29 8 0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.04 -0.03 0.03 0.11 -0.08 0.05 -0.01 -0.12 0.14 31 6 0.01 0.02 -0.05 -0.04 -0.12 0.06 0.03 -0.02 -0.05 32 1 0.14 0.01 -0.02 -0.12 -0.06 0.09 0.13 -0.11 -0.10 33 1 -0.09 0.01 -0.02 -0.09 -0.12 0.08 -0.02 0.07 -0.09 34 1 0.01 0.07 -0.20 -0.01 -0.27 0.07 0.03 0.02 -0.13 35 16 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 -0.03 -0.00 0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 37 8 0.02 -0.03 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 38 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 0.11 0.51 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.01 40 1 -0.14 -0.19 0.42 0.01 0.01 -0.01 -0.01 0.00 0.01 41 1 0.07 -0.28 -0.43 0.01 0.01 0.00 -0.01 0.00 0.01 42 1 0.03 0.06 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 43 17 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 45 1 -0.03 -0.02 0.01 0.01 0.01 0.02 0.01 -0.02 -0.03 46 8 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 47 1 0.03 -0.01 0.01 -0.00 -0.03 0.00 -0.02 0.02 -0.01 48 8 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 25 26 27 A A A Frequencies -- 318.6618 325.2037 329.9045 Red. masses -- 1.6558 2.2092 1.9725 Frc consts -- 0.0991 0.1377 0.1265 IR Inten -- 12.4061 22.2155 14.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 -0.00 -0.00 -0.04 0.01 0.00 2 6 0.03 0.01 -0.02 0.00 -0.00 -0.00 -0.04 0.01 0.05 3 6 0.04 0.02 0.04 0.00 -0.00 -0.01 0.01 0.04 0.05 4 6 -0.02 -0.02 -0.01 0.00 0.01 -0.00 0.07 -0.10 -0.03 5 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.04 -0.01 0.11 6 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.04 -0.04 -0.03 7 6 -0.05 -0.02 -0.09 0.01 0.01 0.01 -0.04 -0.09 -0.04 8 1 0.05 0.07 -0.04 0.00 -0.01 0.00 -0.06 0.05 0.03 9 1 0.12 0.03 0.02 -0.00 -0.00 -0.00 0.10 0.10 0.01 10 1 0.02 0.03 0.13 0.00 -0.00 -0.01 -0.00 0.11 0.09 11 1 -0.03 -0.07 0.01 -0.00 0.01 -0.00 0.22 -0.30 0.02 12 1 -0.03 -0.03 -0.05 0.00 0.01 0.01 -0.01 -0.14 -0.27 13 1 -0.04 -0.00 -0.01 -0.00 0.00 0.00 -0.05 -0.12 0.22 14 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.10 0.13 0.21 15 1 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.21 0.00 -0.04 16 1 0.00 0.04 -0.01 -0.00 0.00 -0.01 -0.01 -0.17 -0.12 17 6 0.09 -0.05 0.01 -0.01 0.00 0.00 0.04 0.07 -0.04 18 6 0.01 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.04 -0.00 19 1 -0.02 -0.02 -0.24 0.00 0.01 0.02 0.01 -0.15 -0.15 20 1 -0.20 -0.02 -0.09 0.02 0.01 0.00 -0.13 -0.18 -0.01 21 6 -0.05 -0.04 0.08 0.00 0.00 -0.00 0.06 -0.01 -0.04 22 6 -0.10 -0.00 0.02 0.00 -0.01 0.00 0.04 0.08 -0.00 23 1 -0.04 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.05 -0.00 24 1 0.01 -0.10 0.13 -0.01 0.01 -0.00 0.12 -0.05 -0.01 25 1 -0.10 0.05 0.14 0.00 -0.00 -0.00 0.09 0.03 -0.02 26 1 0.12 0.28 -0.23 -0.01 -0.03 0.03 0.04 0.05 -0.09 27 1 -0.26 -0.17 0.24 0.03 0.01 -0.02 0.07 0.08 -0.07 28 1 0.44 -0.32 0.05 -0.05 0.03 -0.01 0.05 0.12 -0.00 29 8 0.00 0.00 0.00 -0.12 0.09 -0.05 0.03 -0.01 0.01 30 1 -0.08 -0.01 0.02 0.00 -0.01 0.00 0.06 0.09 -0.01 31 6 0.03 0.07 -0.03 0.01 -0.01 0.00 -0.07 0.03 -0.00 32 1 0.14 0.01 -0.04 0.00 -0.01 0.00 -0.17 0.05 -0.02 33 1 0.07 0.08 -0.04 0.01 -0.01 0.00 -0.12 0.06 -0.01 34 1 0.00 0.23 -0.06 0.01 -0.01 0.01 -0.05 -0.12 0.02 35 16 -0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.00 -0.01 36 8 0.00 -0.00 0.00 0.16 -0.06 0.03 -0.02 0.01 -0.01 37 8 -0.01 -0.00 -0.00 -0.05 0.04 0.05 -0.01 -0.00 -0.01 38 6 -0.00 -0.01 0.00 -0.00 -0.12 -0.10 -0.01 0.01 0.03 39 1 0.00 -0.01 0.01 -0.16 -0.10 -0.20 0.04 -0.00 0.05 40 1 0.00 -0.01 0.01 0.21 -0.24 -0.06 -0.04 0.02 0.03 41 1 -0.01 -0.01 -0.00 -0.05 -0.20 -0.22 -0.02 0.02 0.04 42 1 0.01 0.00 0.00 -0.11 0.09 -0.04 0.03 0.00 -0.00 43 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 44 1 0.02 0.04 0.00 0.23 0.43 0.06 0.11 0.16 0.00 45 1 0.02 0.06 0.06 -0.04 0.18 0.22 -0.03 0.14 0.17 46 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.07 0.01 0.03 -0.29 0.05 0.04 -0.20 0.05 48 8 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.01 49 1 0.02 -0.02 0.03 0.04 -0.25 0.36 0.00 -0.08 0.12 28 29 30 A A A Frequencies -- 330.9527 335.4521 340.1650 Red. masses -- 1.1013 1.3306 3.2227 Frc consts -- 0.0711 0.0882 0.2197 IR Inten -- 18.2796 52.4918 2.1634 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 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 3 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 4 6 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.00 -0.01 0.00 5 6 -0.01 0.00 -0.02 -0.01 -0.00 -0.03 -0.00 0.00 0.01 6 6 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.00 7 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.00 0.00 -0.00 8 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 9 1 -0.03 -0.02 -0.00 -0.03 -0.02 -0.00 0.02 -0.00 0.00 10 1 -0.00 -0.02 -0.03 -0.00 -0.03 -0.03 0.00 0.00 0.02 11 1 -0.03 0.05 -0.00 -0.05 0.08 -0.01 0.01 -0.02 0.00 12 1 -0.00 0.02 0.04 0.01 0.04 0.07 -0.01 -0.01 -0.01 13 1 0.01 0.02 -0.04 0.01 0.03 -0.05 -0.01 -0.00 0.01 14 1 -0.02 -0.02 -0.04 -0.02 -0.03 -0.05 -0.00 0.01 0.01 15 1 0.03 -0.00 0.01 0.05 -0.01 0.01 0.01 0.01 -0.01 16 1 0.00 0.02 0.02 0.00 0.03 0.03 0.00 0.01 0.00 17 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.01 -0.01 18 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 19 1 -0.00 0.02 0.03 -0.00 0.03 0.05 -0.00 0.00 -0.01 20 1 0.02 0.02 0.00 0.04 0.04 0.01 -0.01 0.00 -0.01 21 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 23 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 24 1 -0.02 0.01 -0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.02 25 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 26 1 -0.00 -0.03 0.02 -0.02 -0.03 0.04 0.00 0.01 0.00 27 1 0.02 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 28 1 -0.02 0.00 0.00 -0.04 -0.01 -0.00 -0.01 0.02 -0.01 29 8 0.04 -0.01 0.01 0.07 -0.02 0.02 -0.18 -0.04 -0.04 30 1 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 31 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 32 1 0.01 -0.00 0.01 0.03 -0.01 0.01 0.03 -0.00 -0.01 33 1 0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 0.00 -0.01 34 1 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.03 -0.02 35 16 0.00 0.00 -0.01 -0.00 -0.02 -0.02 -0.02 -0.06 0.03 36 8 -0.01 0.01 -0.01 -0.06 0.02 -0.02 -0.11 -0.01 0.02 37 8 -0.02 -0.00 -0.01 0.00 -0.02 -0.03 0.22 -0.04 0.07 38 6 -0.01 -0.00 0.03 -0.01 0.04 0.06 0.07 0.15 -0.13 39 1 0.04 -0.02 0.06 0.09 0.03 0.12 -0.10 0.26 -0.26 40 1 -0.03 -0.00 0.04 -0.11 0.09 0.06 -0.02 0.31 -0.31 41 1 -0.05 0.00 0.04 -0.01 0.08 0.11 0.46 0.20 -0.09 42 1 0.03 -0.00 0.01 0.07 -0.00 0.00 -0.16 -0.08 -0.01 43 17 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 44 1 0.18 -0.17 -0.16 0.19 0.59 0.14 0.08 0.06 -0.02 45 1 -0.38 0.19 0.49 0.11 0.15 0.08 0.01 0.25 0.25 46 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 47 1 0.39 -0.41 0.27 -0.13 -0.21 -0.05 0.05 -0.27 0.06 48 8 0.02 0.01 -0.03 -0.02 0.02 0.00 -0.00 0.02 -0.01 49 1 -0.19 0.10 -0.16 0.17 -0.32 0.47 0.05 0.00 0.01 31 32 33 A A A Frequencies -- 359.6037 362.9206 370.0281 Red. masses -- 2.3436 1.0833 2.3599 Frc consts -- 0.1786 0.0841 0.1904 IR Inten -- 2.9573 33.6889 1.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 -0.00 0.00 0.01 -0.02 0.02 0.05 2 6 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.03 3 6 0.03 -0.02 0.07 -0.01 -0.00 -0.01 -0.10 -0.08 -0.01 4 6 -0.01 -0.06 0.03 -0.00 0.01 -0.00 0.02 -0.03 0.08 5 6 -0.01 0.03 0.05 0.00 -0.01 -0.01 0.05 -0.08 -0.04 6 6 0.10 0.07 0.05 -0.01 -0.02 -0.01 0.10 -0.02 0.10 7 6 -0.02 0.03 -0.02 0.01 0.00 0.01 -0.03 -0.04 -0.00 8 1 -0.04 0.01 -0.05 0.01 -0.01 0.01 0.04 -0.02 0.03 9 1 0.13 -0.04 0.07 -0.03 -0.00 -0.01 -0.30 -0.12 0.03 10 1 0.01 0.03 0.16 -0.00 -0.01 -0.03 -0.06 -0.15 -0.22 11 1 0.03 -0.15 0.07 -0.02 0.04 -0.01 -0.05 0.08 0.05 12 1 -0.06 -0.08 -0.05 0.02 0.02 0.03 0.10 0.01 0.17 13 1 -0.07 0.06 0.04 0.01 -0.02 -0.01 0.13 0.05 -0.16 14 1 -0.04 0.06 0.06 0.00 -0.02 -0.02 -0.04 -0.21 -0.15 15 1 0.31 0.14 -0.02 -0.04 -0.03 0.01 0.30 -0.06 0.11 16 1 0.05 0.18 0.25 -0.01 -0.03 -0.04 0.06 0.06 0.29 17 6 -0.04 0.18 -0.14 0.00 -0.03 0.03 0.13 0.06 -0.00 18 6 -0.05 -0.07 0.02 0.01 0.01 -0.01 -0.08 0.03 -0.08 19 1 -0.05 0.08 0.02 0.01 -0.01 0.01 -0.03 -0.02 -0.02 20 1 0.02 0.07 -0.03 0.01 -0.00 0.01 -0.02 -0.07 0.01 21 6 -0.08 -0.03 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.04 22 6 0.00 -0.08 0.00 0.00 0.01 -0.00 0.01 0.09 -0.11 23 1 -0.08 -0.08 0.02 0.01 0.01 -0.01 -0.16 0.07 -0.11 24 1 -0.12 -0.05 0.04 0.01 0.02 -0.01 -0.02 -0.02 -0.04 25 1 -0.08 0.01 0.04 0.01 -0.01 -0.01 0.04 0.00 -0.04 26 1 -0.04 0.27 -0.15 -0.00 -0.05 0.04 0.15 0.11 -0.17 27 1 -0.09 0.16 -0.32 0.04 -0.02 0.05 0.09 0.05 -0.02 28 1 -0.01 0.30 -0.05 -0.03 -0.04 0.01 0.27 0.09 0.09 29 8 0.02 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 30 1 -0.01 -0.07 0.00 0.00 0.02 -0.00 0.05 0.16 -0.14 31 6 0.06 -0.06 -0.00 -0.01 0.01 0.00 -0.06 0.06 0.03 32 1 0.11 -0.07 0.00 -0.02 0.01 -0.00 -0.16 0.16 0.08 33 1 0.10 -0.08 -0.00 -0.02 0.01 0.00 -0.03 -0.01 0.06 34 1 0.05 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.02 0.10 35 16 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 36 8 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 37 8 -0.01 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 38 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 39 1 0.01 -0.02 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.01 40 1 0.00 -0.02 0.02 0.01 -0.03 0.02 0.01 -0.00 -0.01 41 1 -0.03 -0.01 0.00 -0.03 -0.02 -0.00 0.01 -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 -0.01 -0.00 0.00 0.00 0.00 44 1 -0.06 -0.06 0.00 -0.15 -0.19 -0.00 0.00 0.02 0.01 45 1 0.19 0.20 0.07 0.56 0.57 0.19 -0.01 -0.02 -0.02 46 8 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 47 1 -0.10 -0.10 -0.04 -0.26 -0.24 -0.11 0.00 0.02 -0.00 48 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 49 1 0.08 0.05 -0.08 0.16 0.15 -0.21 0.01 -0.01 0.02 34 35 36 A A A Frequencies -- 397.5882 426.6526 453.7446 Red. masses -- 3.1633 2.6424 1.1835 Frc consts -- 0.2946 0.2834 0.1436 IR Inten -- 9.0286 9.8165 33.0733 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.08 -0.10 -0.03 -0.05 0.01 0.01 -0.00 2 6 0.02 -0.01 -0.09 -0.12 -0.02 -0.01 0.00 0.03 0.01 3 6 -0.00 -0.08 0.06 -0.03 0.08 -0.03 -0.03 0.02 0.01 4 6 -0.04 -0.10 0.08 0.01 0.08 -0.04 -0.01 -0.01 0.00 5 6 -0.03 -0.11 0.06 0.01 0.07 -0.05 -0.00 -0.03 0.01 6 6 0.10 -0.05 -0.01 0.02 0.06 0.07 0.01 -0.02 -0.01 7 6 0.03 0.12 -0.02 0.03 -0.10 0.05 0.02 0.01 -0.01 8 1 -0.03 -0.02 -0.09 -0.17 -0.03 -0.00 -0.00 0.04 0.00 9 1 0.08 -0.14 0.09 0.04 0.08 -0.04 -0.07 0.03 0.00 10 1 -0.02 -0.08 0.15 -0.05 0.20 -0.02 -0.02 -0.01 -0.02 11 1 -0.07 -0.11 0.09 -0.01 0.11 -0.05 -0.01 -0.01 0.01 12 1 0.00 -0.08 0.06 0.02 0.09 -0.01 0.02 0.01 -0.02 13 1 -0.06 -0.16 0.12 0.01 0.15 -0.11 -0.01 -0.05 0.03 14 1 -0.07 0.01 0.11 0.03 -0.03 -0.10 0.00 -0.00 0.03 15 1 0.24 -0.03 -0.04 0.27 0.11 0.02 0.00 -0.03 0.00 16 1 0.07 0.06 0.10 -0.03 0.13 0.32 0.02 -0.01 -0.02 17 6 -0.02 -0.11 -0.05 0.06 -0.07 -0.10 -0.01 0.01 0.00 18 6 -0.00 -0.01 0.06 -0.05 -0.05 0.07 -0.01 -0.00 -0.01 19 1 -0.01 0.16 0.11 0.06 -0.22 0.18 0.04 -0.01 -0.02 20 1 0.13 0.23 -0.06 0.11 -0.10 0.05 0.00 -0.00 -0.01 21 6 -0.01 0.14 -0.07 0.16 -0.01 -0.02 0.05 0.02 -0.00 22 6 0.03 0.12 0.13 -0.04 -0.02 0.13 -0.04 -0.03 -0.01 23 1 0.18 -0.07 0.12 0.12 -0.08 0.11 -0.01 0.01 -0.02 24 1 -0.03 0.18 -0.10 0.15 -0.13 0.09 0.03 -0.04 0.06 25 1 -0.00 0.06 -0.12 0.18 0.05 0.03 0.04 0.07 0.03 26 1 -0.02 -0.12 -0.04 0.09 -0.10 -0.30 -0.01 0.00 0.03 27 1 -0.03 -0.11 0.03 0.10 -0.05 -0.03 -0.02 0.00 -0.00 28 1 -0.02 -0.17 -0.09 0.21 -0.06 -0.01 -0.03 0.01 -0.00 29 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 30 1 -0.00 0.07 0.16 -0.06 -0.07 0.15 -0.04 -0.02 -0.01 31 6 -0.10 0.11 -0.07 -0.03 -0.00 -0.02 0.01 -0.01 0.00 32 1 -0.10 -0.02 -0.19 0.00 -0.12 -0.11 0.03 -0.01 0.01 33 1 -0.21 0.32 -0.15 -0.07 0.13 -0.08 0.04 -0.03 0.01 34 1 -0.07 -0.01 -0.12 -0.03 -0.01 -0.06 -0.00 0.05 0.01 35 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 36 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 37 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -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 -0.01 -0.01 42 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 43 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.26 0.03 0.09 45 1 -0.03 -0.02 0.01 0.01 0.02 0.01 -0.34 -0.23 0.02 46 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 0.00 47 1 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.14 -0.33 -0.03 48 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.01 49 1 0.01 -0.00 0.00 0.02 0.00 -0.00 0.72 0.08 -0.20 37 38 39 A A A Frequencies -- 455.2391 498.2904 505.9350 Red. masses -- 2.5299 5.7895 2.1105 Frc consts -- 0.3089 0.8469 0.3183 IR Inten -- 8.5094 5.5862 1.4867 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.04 -0.04 0.06 2 6 0.01 0.10 -0.00 -0.01 0.01 -0.01 0.01 -0.05 -0.10 3 6 -0.10 0.06 0.02 -0.01 0.02 -0.00 0.11 0.02 -0.04 4 6 -0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.06 0.07 -0.08 5 6 -0.02 -0.11 0.05 -0.01 -0.03 0.01 -0.06 -0.10 0.05 6 6 0.04 -0.07 -0.00 0.01 -0.01 0.01 -0.06 -0.08 0.10 7 6 0.09 0.05 -0.05 0.00 0.00 -0.00 0.06 0.01 -0.02 8 1 0.00 0.15 -0.02 -0.02 0.02 -0.01 0.06 -0.05 -0.10 9 1 -0.19 0.09 0.01 0.01 0.02 -0.01 0.44 0.01 -0.07 10 1 -0.08 -0.03 -0.05 -0.02 0.03 0.02 0.04 0.15 0.28 11 1 -0.04 -0.05 0.03 -0.03 0.02 -0.01 -0.18 0.26 -0.14 12 1 0.06 0.02 -0.06 0.02 0.02 0.00 0.05 0.13 0.15 13 1 -0.03 -0.17 0.11 -0.02 -0.04 0.03 -0.18 -0.18 0.15 14 1 -0.00 -0.02 0.11 0.01 -0.00 0.03 0.13 -0.02 0.18 15 1 0.06 -0.09 0.01 0.04 -0.02 0.01 0.02 -0.11 0.11 16 1 0.03 -0.03 0.01 0.00 0.00 0.04 -0.07 -0.01 0.14 17 6 -0.03 0.03 0.01 -0.00 0.00 -0.01 0.01 0.06 0.03 18 6 -0.05 -0.02 -0.05 0.02 0.01 -0.00 -0.01 0.01 -0.03 19 1 0.13 -0.03 -0.05 0.00 -0.00 0.01 0.00 0.03 0.20 20 1 0.05 0.03 -0.05 0.01 0.01 -0.01 0.26 0.12 -0.06 21 6 0.17 0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.04 -0.00 22 6 -0.15 -0.10 -0.03 0.00 -0.01 -0.00 -0.00 0.03 -0.05 23 1 -0.04 0.01 -0.06 0.01 0.01 -0.00 -0.06 0.05 -0.05 24 1 0.09 -0.13 0.21 0.01 0.01 -0.01 0.02 -0.05 -0.00 25 1 0.15 0.27 0.12 -0.02 -0.02 0.00 -0.01 -0.01 0.01 26 1 -0.04 0.05 0.07 0.00 -0.00 -0.02 0.03 0.08 -0.08 27 1 -0.05 0.02 -0.02 -0.01 0.00 -0.01 0.04 0.06 -0.04 28 1 -0.07 0.03 -0.01 0.01 0.01 -0.00 0.11 0.15 0.13 29 8 0.00 0.00 -0.00 0.12 0.33 -0.11 -0.00 -0.01 0.00 30 1 -0.14 -0.07 -0.05 -0.00 -0.01 -0.00 0.01 0.07 -0.06 31 6 0.02 -0.03 0.01 0.01 -0.01 -0.00 -0.02 0.03 0.00 32 1 0.12 -0.06 0.02 0.02 0.00 0.01 -0.06 0.07 0.02 33 1 0.15 -0.09 0.01 -0.00 -0.02 0.01 -0.02 -0.00 0.02 34 1 -0.02 0.19 0.04 0.01 -0.02 -0.01 -0.01 -0.01 0.02 35 16 0.00 -0.00 -0.00 -0.01 -0.15 -0.03 0.00 0.00 -0.00 36 8 -0.01 0.00 0.00 -0.05 -0.10 -0.14 0.00 0.00 0.00 37 8 0.00 0.00 0.00 -0.08 0.05 0.30 0.00 -0.00 -0.01 38 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.00 -0.00 -0.00 39 1 0.01 0.00 0.01 0.19 0.11 0.10 -0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 -0.26 0.21 -0.02 0.01 -0.01 0.00 41 1 0.00 0.00 0.01 0.24 0.11 0.13 -0.01 -0.00 -0.00 42 1 0.00 0.01 -0.01 0.24 0.43 -0.30 -0.00 -0.02 0.01 43 17 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 44 1 0.17 -0.02 -0.06 -0.14 -0.12 0.01 -0.00 -0.00 0.00 45 1 0.20 0.13 -0.01 -0.05 -0.04 -0.00 -0.03 -0.03 -0.00 46 8 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.09 0.21 0.03 -0.07 -0.09 -0.03 -0.01 -0.02 -0.00 48 8 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 49 1 -0.45 -0.05 0.13 0.15 0.08 -0.13 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 513.4812 519.0236 538.6612 Red. masses -- 8.6465 2.8848 7.3588 Frc consts -- 1.3432 0.4579 1.2580 IR Inten -- 95.0181 23.6455 80.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 -0.05 -0.00 -0.00 0.00 2 6 0.01 -0.00 0.00 -0.06 0.07 0.05 -0.00 -0.00 -0.00 3 6 0.01 -0.01 0.00 -0.12 0.13 -0.01 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.05 0.06 -0.04 0.00 -0.00 0.00 5 6 0.00 0.01 -0.00 -0.03 -0.12 0.04 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.09 -0.05 -0.01 -0.00 0.00 0.01 7 6 0.00 0.00 -0.00 -0.05 -0.03 0.02 -0.00 0.00 -0.00 8 1 0.01 -0.00 0.00 -0.14 0.10 0.05 0.00 -0.01 -0.00 9 1 -0.00 -0.01 0.00 -0.16 0.22 -0.05 0.00 -0.01 0.00 10 1 0.01 -0.01 -0.00 -0.10 0.09 -0.04 0.00 -0.00 -0.00 11 1 0.01 -0.01 0.00 -0.14 0.14 -0.06 0.01 -0.01 0.00 12 1 -0.01 -0.01 -0.00 0.14 0.15 0.00 -0.00 -0.01 -0.00 13 1 0.01 0.01 -0.01 -0.11 -0.25 0.16 0.00 0.02 -0.01 14 1 -0.00 -0.00 -0.01 0.06 0.05 0.18 -0.00 -0.01 -0.01 15 1 -0.02 0.00 -0.00 0.33 -0.06 -0.03 -0.01 0.00 0.01 16 1 -0.00 -0.01 -0.01 0.03 0.11 0.19 -0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 -0.00 -0.03 -0.07 0.00 0.00 -0.00 18 6 -0.01 -0.00 -0.00 0.21 0.07 -0.02 -0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 -0.01 -0.05 -0.14 -0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 -0.21 -0.10 0.04 -0.00 0.01 -0.00 21 6 0.01 0.01 -0.00 -0.08 -0.07 0.09 0.00 0.01 -0.00 22 6 -0.01 -0.00 -0.00 0.07 0.02 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.17 0.01 -0.00 0.02 0.00 -0.00 24 1 -0.00 -0.01 0.01 0.04 0.15 -0.14 -0.00 0.00 0.01 25 1 0.01 0.02 0.00 -0.18 -0.26 -0.03 0.01 0.01 0.00 26 1 -0.00 0.00 0.01 -0.01 -0.03 -0.02 0.00 0.00 -0.01 27 1 -0.01 0.00 0.00 -0.01 -0.03 -0.08 0.01 0.00 -0.01 28 1 -0.00 0.00 0.00 -0.06 -0.03 -0.11 0.01 0.01 0.01 29 8 -0.02 -0.16 -0.22 -0.01 -0.02 -0.00 -0.19 0.01 -0.12 30 1 -0.01 -0.00 -0.00 0.04 -0.01 0.01 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 0.04 -0.03 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.01 -0.04 -0.04 0.02 0.01 0.00 -0.00 34 1 -0.01 0.03 -0.00 0.06 -0.15 -0.04 -0.00 0.01 0.00 35 16 0.07 0.04 -0.21 0.00 0.01 -0.00 0.16 -0.02 0.05 36 8 -0.14 -0.15 0.41 -0.00 0.00 0.01 -0.21 0.22 -0.03 37 8 -0.01 0.29 0.18 0.00 0.00 -0.01 -0.29 -0.09 -0.04 38 6 0.02 -0.02 0.04 0.00 -0.00 -0.00 0.40 -0.09 0.09 39 1 0.36 -0.14 0.26 -0.00 -0.01 -0.00 0.36 -0.11 0.06 40 1 -0.11 -0.03 0.16 0.02 -0.01 0.00 0.42 -0.10 0.08 41 1 -0.32 0.03 0.11 -0.01 -0.01 -0.00 0.37 -0.10 0.08 42 1 -0.19 -0.19 -0.23 -0.02 -0.03 0.01 -0.18 -0.11 -0.00 43 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.07 0.04 0.04 0.03 0.01 -0.01 -0.08 -0.01 0.02 45 1 -0.09 -0.05 0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 46 8 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 -0.06 -0.12 -0.02 0.01 0.01 0.01 -0.02 -0.05 -0.01 48 8 0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 49 1 0.06 -0.06 0.04 -0.03 -0.01 0.01 -0.02 0.01 0.00 43 44 45 A A A Frequencies -- 551.8023 585.6400 597.4881 Red. masses -- 2.9607 2.4518 1.0772 Frc consts -- 0.5311 0.4954 0.2266 IR Inten -- 8.4844 3.7835 405.7560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.01 0.02 -0.06 0.01 0.00 -0.00 0.00 2 6 -0.14 -0.06 -0.14 0.04 -0.05 0.10 0.00 -0.00 0.00 3 6 -0.03 -0.03 0.03 0.11 -0.07 -0.04 0.01 -0.00 -0.00 4 6 0.05 -0.07 0.06 -0.01 0.02 -0.03 -0.00 0.00 -0.00 5 6 0.04 -0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.07 -0.01 0.06 -0.03 -0.01 0.05 -0.00 -0.00 0.00 7 6 -0.06 0.08 -0.04 -0.14 -0.00 0.09 -0.01 -0.00 0.00 8 1 -0.10 -0.05 -0.15 0.02 -0.16 0.15 0.00 -0.01 0.01 9 1 0.13 -0.17 0.09 0.13 -0.02 -0.07 0.02 0.00 -0.01 10 1 -0.07 0.16 0.08 0.10 -0.09 0.03 0.00 -0.00 0.01 11 1 0.12 -0.18 0.09 -0.09 0.20 -0.09 -0.00 0.01 -0.01 12 1 0.00 -0.09 -0.09 0.00 0.03 0.21 -0.00 0.00 0.01 13 1 0.12 0.10 -0.11 -0.08 -0.02 0.03 0.01 -0.01 0.00 14 1 -0.03 -0.15 -0.11 0.05 -0.01 0.04 0.00 -0.00 0.01 15 1 -0.12 -0.01 0.07 0.06 0.01 0.03 0.00 -0.00 0.00 16 1 -0.05 -0.13 0.07 -0.04 0.04 0.11 -0.00 0.02 0.00 17 6 0.04 -0.01 0.00 -0.01 0.01 -0.05 0.00 0.00 -0.00 18 6 0.16 0.14 -0.01 0.04 -0.03 -0.07 -0.00 -0.00 -0.00 19 1 -0.03 -0.07 0.09 0.02 -0.17 -0.31 0.00 -0.01 -0.01 20 1 -0.04 0.27 -0.12 -0.52 -0.12 0.11 -0.02 -0.01 0.01 21 6 0.02 0.13 0.04 0.08 0.20 -0.02 0.00 0.01 -0.00 22 6 -0.01 -0.07 -0.05 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 23 1 0.14 0.18 -0.03 0.12 -0.01 -0.06 0.00 -0.00 -0.00 24 1 0.04 0.24 -0.06 -0.01 0.26 -0.05 0.00 0.01 -0.00 25 1 -0.09 0.02 -0.02 0.15 0.02 -0.13 0.01 0.00 -0.01 26 1 0.07 -0.17 -0.22 -0.01 0.10 -0.01 0.00 0.01 -0.00 27 1 0.20 0.04 0.12 -0.08 -0.01 -0.17 0.00 0.00 -0.01 28 1 0.17 -0.01 0.07 -0.03 0.07 -0.02 0.00 0.00 0.00 29 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.04 -0.15 -0.00 -0.07 0.01 -0.03 -0.00 0.00 -0.00 31 6 0.07 -0.10 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 32 1 0.08 -0.02 0.08 0.05 -0.04 -0.02 0.00 -0.00 -0.00 33 1 0.12 -0.22 0.07 0.06 0.01 -0.03 0.00 0.00 -0.00 34 1 0.06 -0.03 0.03 -0.03 0.12 0.01 -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 -0.01 0.00 0.00 38 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 39 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 0.02 -0.02 43 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.18 0.10 -0.04 45 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.15 0.19 0.09 46 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 47 1 0.00 -0.00 0.00 -0.05 -0.05 -0.02 0.52 0.52 0.21 48 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 49 1 0.03 -0.00 -0.00 -0.05 0.00 0.01 0.54 0.01 -0.10 46 47 48 A A A Frequencies -- 624.3643 634.6465 740.3326 Red. masses -- 2.2275 1.0639 2.8140 Frc consts -- 0.5116 0.2525 0.9087 IR Inten -- 2.7064 200.6104 4.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 0.03 0.00 -0.01 0.00 0.10 -0.07 0.01 2 6 0.06 0.05 0.01 0.00 0.00 0.00 -0.13 -0.07 -0.06 3 6 -0.02 0.05 0.01 -0.00 0.00 0.00 -0.09 0.03 0.00 4 6 0.00 0.02 0.01 0.00 0.00 0.00 -0.02 0.01 -0.00 5 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.02 0.03 -0.01 6 6 -0.12 -0.03 0.15 -0.01 -0.00 0.01 0.08 0.02 -0.06 7 6 0.05 0.05 -0.05 0.00 0.00 -0.00 -0.10 -0.03 0.02 8 1 0.04 0.11 -0.01 0.00 0.01 -0.00 -0.12 -0.07 -0.06 9 1 -0.24 0.06 0.02 -0.02 0.00 0.00 0.10 -0.03 0.02 10 1 0.03 -0.11 -0.16 0.00 -0.01 -0.01 -0.13 0.22 0.11 11 1 0.14 -0.18 0.07 0.01 -0.01 0.01 0.02 -0.02 0.01 12 1 -0.08 -0.02 -0.23 -0.00 -0.00 -0.02 -0.00 0.02 -0.07 13 1 0.11 0.27 -0.20 0.00 0.02 -0.02 0.03 0.02 -0.01 14 1 -0.02 -0.32 -0.17 -0.00 -0.02 -0.01 -0.04 0.08 -0.01 15 1 -0.24 0.02 0.13 -0.02 0.00 0.01 -0.02 0.03 -0.06 16 1 -0.09 -0.11 0.03 -0.00 -0.01 -0.00 0.10 0.02 -0.19 17 6 -0.02 -0.03 -0.06 -0.00 -0.00 -0.00 0.06 0.08 0.19 18 6 0.11 -0.08 -0.08 0.01 -0.01 -0.01 0.10 -0.13 -0.12 19 1 0.02 0.11 -0.05 0.00 0.01 -0.00 -0.13 -0.10 0.28 20 1 0.06 0.06 -0.05 0.01 0.01 -0.00 0.10 0.08 -0.01 21 6 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.02 0.04 -0.03 22 6 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.03 23 1 0.17 -0.13 -0.05 0.01 -0.01 -0.00 0.27 -0.19 -0.07 24 1 -0.01 -0.05 0.04 -0.00 -0.00 0.00 -0.06 -0.15 0.15 25 1 -0.05 0.04 0.05 -0.00 0.00 0.00 0.12 0.19 0.06 26 1 -0.02 0.09 -0.06 -0.00 0.01 -0.01 0.05 0.24 0.30 27 1 -0.08 -0.05 -0.32 -0.01 -0.00 -0.02 -0.05 0.05 -0.01 28 1 -0.01 0.15 0.04 0.00 0.01 0.00 0.01 0.19 0.23 29 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.03 0.10 -0.01 -0.00 0.01 -0.00 -0.04 0.12 -0.02 31 6 -0.02 0.05 -0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.00 32 1 -0.02 -0.02 -0.07 -0.00 -0.00 -0.00 0.03 -0.09 -0.08 33 1 -0.08 0.13 -0.04 -0.00 0.01 -0.00 -0.05 0.16 -0.06 34 1 -0.01 -0.01 -0.05 -0.00 0.00 -0.00 -0.03 0.05 -0.06 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 0.01 -0.00 0.00 -0.01 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 -0.01 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.02 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 -0.12 0.01 0.05 0.82 -0.06 -0.31 -0.00 -0.00 0.00 45 1 0.00 0.02 0.02 0.04 -0.12 -0.17 -0.01 -0.01 -0.00 46 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.00 0.00 47 1 0.04 0.02 0.02 -0.27 -0.12 -0.11 -0.00 -0.00 -0.00 48 8 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.00 -0.00 49 1 0.01 -0.02 0.02 0.13 0.14 -0.21 -0.01 -0.00 0.00 49 50 51 A A A Frequencies -- 775.9966 777.1470 831.0880 Red. masses -- 6.3141 1.4405 1.6191 Frc consts -- 2.2402 0.5126 0.6589 IR Inten -- 49.0383 9.4893 0.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.07 0.03 0.00 2 6 -0.00 -0.00 -0.01 0.00 0.01 0.07 -0.01 0.00 0.01 3 6 -0.00 0.00 0.00 0.05 -0.03 -0.00 -0.08 -0.02 -0.03 4 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.07 -0.02 -0.04 5 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.05 0.01 0.07 6 6 -0.00 -0.00 -0.01 -0.04 0.02 -0.00 0.09 0.01 0.07 7 6 0.00 -0.00 0.00 -0.05 0.02 -0.01 -0.01 -0.01 0.02 8 1 -0.00 0.00 -0.01 -0.02 -0.01 0.08 0.02 -0.06 0.04 9 1 -0.00 -0.01 0.01 -0.05 0.03 -0.02 0.29 0.07 -0.12 10 1 -0.00 0.01 -0.01 0.07 -0.06 -0.08 -0.16 0.08 0.36 11 1 0.01 -0.02 0.01 -0.06 0.08 -0.02 -0.04 0.18 -0.15 12 1 -0.00 0.00 -0.02 0.06 -0.02 0.15 0.03 0.03 0.12 13 1 0.01 -0.00 -0.00 -0.06 -0.09 0.05 0.06 0.28 -0.14 14 1 -0.00 -0.00 -0.00 0.03 0.07 0.05 -0.04 -0.25 -0.11 15 1 0.01 -0.00 -0.01 0.07 -0.01 0.00 -0.35 0.08 0.07 16 1 -0.01 0.02 -0.00 -0.06 0.04 0.10 0.18 -0.23 -0.28 17 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.00 -0.04 -0.08 18 6 0.00 -0.01 -0.00 0.08 0.05 -0.02 -0.00 0.05 0.03 19 1 0.01 -0.02 -0.00 -0.15 0.19 0.13 -0.03 0.03 0.01 20 1 -0.01 0.01 -0.01 0.19 -0.08 0.04 0.01 -0.08 0.05 21 6 0.00 0.00 0.01 -0.05 -0.02 -0.09 -0.02 -0.01 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 23 1 -0.02 -0.02 -0.00 0.29 0.10 -0.01 -0.00 0.08 0.02 24 1 0.00 0.04 -0.02 -0.04 -0.45 0.30 -0.00 -0.10 0.06 25 1 -0.01 -0.04 -0.02 0.11 0.51 0.22 0.04 0.13 0.05 26 1 0.00 0.01 0.01 -0.01 -0.06 -0.05 -0.02 0.01 0.03 27 1 -0.00 0.00 -0.00 0.02 0.00 0.04 -0.06 -0.05 -0.08 28 1 -0.00 0.01 0.01 -0.00 -0.04 -0.04 -0.07 -0.09 -0.15 29 8 -0.03 0.02 0.18 -0.00 0.00 0.00 0.00 -0.00 0.01 30 1 0.00 0.01 -0.01 -0.08 -0.08 0.05 0.02 -0.05 0.01 31 6 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.04 0.03 33 1 -0.01 0.01 -0.00 -0.01 -0.02 0.01 0.04 -0.05 0.01 34 1 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.02 0.05 0.03 35 16 -0.23 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 0.01 -0.17 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 8 0.08 0.13 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 38 6 0.41 -0.09 0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 39 1 0.48 -0.11 0.13 0.01 -0.00 0.00 0.01 -0.00 0.00 40 1 0.40 -0.10 0.12 0.01 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.39 -0.08 0.11 0.01 -0.00 0.00 -0.00 0.00 0.00 42 1 0.12 0.06 0.10 0.00 0.00 0.00 -0.08 0.06 -0.05 43 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.02 0.01 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 0.00 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 -0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 52 53 54 A A A Frequencies -- 832.4757 858.5052 867.3331 Red. masses -- 1.0623 2.4127 1.8266 Frc consts -- 0.4337 1.0477 0.8096 IR Inten -- 113.5019 1.1616 10.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 0.04 -0.09 0.03 -0.03 2 6 0.00 0.00 0.00 0.03 -0.01 0.03 -0.02 0.05 0.04 3 6 -0.01 -0.00 0.00 -0.06 -0.08 0.11 -0.04 -0.04 0.00 4 6 -0.01 0.00 -0.01 -0.13 0.09 -0.09 0.03 -0.12 -0.02 5 6 0.01 0.00 0.00 0.14 0.14 -0.08 0.05 0.01 -0.03 6 6 0.01 -0.00 0.00 0.07 -0.10 0.01 -0.01 0.06 0.02 7 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.09 0.06 -0.03 8 1 0.00 -0.00 0.00 0.03 0.01 0.02 -0.08 0.05 0.04 9 1 0.02 0.00 -0.01 -0.08 -0.13 0.14 0.11 0.10 -0.09 10 1 -0.01 -0.00 0.03 -0.04 -0.29 0.21 -0.07 0.04 0.12 11 1 -0.01 0.01 -0.01 -0.12 -0.08 -0.02 -0.19 0.26 -0.14 12 1 -0.01 0.00 0.01 -0.30 0.01 -0.19 0.19 -0.04 0.41 13 1 0.00 0.02 -0.01 0.01 -0.10 0.15 -0.13 0.02 0.02 14 1 0.00 -0.01 -0.01 0.38 0.36 0.14 0.04 0.10 0.02 15 1 -0.03 0.00 0.00 0.07 -0.16 0.05 -0.15 0.09 0.01 16 1 0.02 -0.03 -0.02 0.08 -0.30 0.12 0.03 -0.13 -0.03 17 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.02 0.02 0.05 18 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.09 -0.08 19 1 -0.00 0.00 -0.00 0.00 0.06 -0.05 0.15 0.05 -0.28 20 1 0.00 -0.01 0.00 -0.00 0.03 -0.02 -0.16 0.00 -0.02 21 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.03 0.03 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 0.04 23 1 0.00 0.00 -0.00 0.08 0.05 -0.01 0.09 -0.14 -0.05 24 1 -0.00 -0.01 0.01 -0.02 -0.02 0.03 -0.09 0.05 -0.02 25 1 0.00 0.01 0.00 -0.00 0.06 0.02 -0.08 -0.11 -0.02 26 1 -0.00 -0.00 -0.01 -0.00 -0.04 -0.15 0.01 -0.03 -0.12 27 1 -0.01 -0.00 -0.01 0.04 0.00 -0.06 0.07 0.05 0.09 28 1 -0.01 0.00 -0.00 0.07 0.08 0.10 0.08 0.06 0.12 29 8 -0.02 0.02 -0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.05 -0.03 0.00 -0.18 0.10 0.01 31 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.06 -0.02 0.02 32 1 0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.05 -0.13 -0.10 33 1 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.16 0.15 -0.02 34 1 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.10 -0.27 -0.11 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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 38 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 -0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.69 -0.55 0.46 -0.04 0.04 -0.03 -0.01 0.01 -0.01 43 17 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.02 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 0.01 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 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 898.9171 920.9616 925.4982 Red. masses -- 1.4566 2.0315 3.1267 Frc consts -- 0.6935 1.0152 1.5779 IR Inten -- 4.2734 159.1390 146.3453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 -0.02 0.03 -0.05 0.01 -0.02 0.03 2 6 -0.04 0.00 0.01 0.00 -0.01 0.02 0.00 0.02 -0.02 3 6 0.01 0.01 0.05 -0.06 -0.03 0.00 0.05 0.03 -0.01 4 6 0.04 -0.08 -0.03 0.02 0.01 -0.01 -0.02 -0.01 0.02 5 6 0.01 0.02 -0.06 0.03 -0.01 0.01 -0.03 0.01 0.00 6 6 0.01 0.05 0.02 -0.07 0.00 -0.00 0.07 -0.00 -0.00 7 6 -0.01 -0.03 -0.06 0.10 -0.00 -0.00 -0.08 0.01 0.01 8 1 -0.03 0.16 -0.05 -0.03 -0.08 0.06 0.02 0.06 -0.04 9 1 -0.18 0.08 0.03 0.13 -0.01 -0.02 -0.09 0.02 0.00 10 1 0.04 -0.01 -0.16 -0.10 0.06 0.17 0.08 -0.04 -0.14 11 1 -0.26 0.13 -0.04 0.10 0.04 -0.05 -0.07 -0.04 0.05 12 1 0.17 -0.01 0.26 0.03 0.02 -0.03 -0.04 -0.02 0.02 13 1 -0.27 -0.04 0.07 0.12 -0.03 -0.01 -0.08 0.04 -0.00 14 1 0.11 0.20 0.08 0.05 -0.07 -0.01 -0.08 0.04 -0.00 15 1 -0.17 0.03 0.06 0.13 0.02 -0.04 -0.10 -0.02 0.02 16 1 0.05 -0.04 -0.14 -0.11 0.06 0.19 0.09 -0.08 -0.14 17 6 -0.01 -0.05 -0.03 0.00 0.05 0.02 -0.01 -0.03 -0.01 18 6 0.02 0.01 0.04 0.05 -0.05 0.00 -0.04 0.03 -0.01 19 1 -0.06 -0.05 0.20 0.14 0.01 -0.21 -0.10 0.00 0.14 20 1 0.20 0.07 -0.09 -0.09 -0.11 0.03 0.04 0.08 -0.01 21 6 0.00 0.04 0.02 -0.06 0.01 -0.01 0.05 -0.02 0.01 22 6 0.02 -0.03 -0.01 0.05 -0.04 -0.00 -0.04 0.03 0.00 23 1 -0.17 -0.02 0.02 0.03 -0.13 0.03 0.00 0.09 -0.03 24 1 0.12 0.11 -0.07 -0.13 0.01 0.01 0.08 -0.01 -0.00 25 1 -0.11 -0.04 -0.02 -0.04 0.06 0.01 0.04 -0.07 -0.01 26 1 -0.01 0.05 -0.03 0.00 -0.07 0.03 -0.00 0.02 -0.06 27 1 -0.04 -0.05 -0.23 0.06 0.07 0.22 -0.03 -0.04 -0.14 28 1 0.00 0.10 0.07 -0.01 -0.10 -0.07 0.02 0.08 0.07 29 8 -0.00 0.00 0.01 -0.06 0.04 0.12 -0.13 0.07 0.23 30 1 0.26 0.02 -0.04 0.31 -0.02 -0.02 -0.25 0.02 0.01 31 6 -0.06 0.01 -0.01 -0.11 0.02 -0.01 0.08 -0.02 0.01 32 1 0.11 0.02 0.05 0.18 -0.00 0.06 -0.14 -0.02 -0.05 33 1 0.15 -0.06 -0.02 0.20 -0.03 -0.04 -0.16 0.04 0.03 34 1 -0.11 0.32 0.07 -0.18 0.49 0.08 0.13 -0.35 -0.07 35 16 0.00 -0.00 -0.00 0.05 -0.02 -0.04 0.10 -0.03 -0.08 36 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 37 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.03 -0.01 38 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.03 -0.01 -0.09 39 1 0.01 -0.00 0.00 0.15 -0.02 0.06 0.33 -0.05 0.13 40 1 -0.01 0.00 0.00 -0.18 0.04 0.01 -0.37 0.07 0.04 41 1 -0.01 0.00 0.00 -0.12 0.05 0.03 -0.26 0.10 0.07 42 1 -0.00 0.00 0.01 0.03 -0.01 0.10 0.07 -0.02 0.19 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 46 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.01 0.01 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 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 58 59 60 A A A Frequencies -- 946.4008 964.0476 968.6825 Red. masses -- 1.9174 1.4801 1.5927 Frc consts -- 1.0118 0.8105 0.8806 IR Inten -- 0.7001 9.5523 16.2096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.03 0.04 -0.03 0.02 0.03 -0.06 0.04 2 6 -0.01 0.03 0.01 -0.01 -0.05 -0.03 -0.04 0.00 0.07 3 6 0.05 0.04 -0.09 -0.04 0.01 0.04 -0.05 -0.04 -0.03 4 6 -0.04 -0.04 0.07 0.05 0.02 -0.02 0.03 -0.03 0.01 5 6 -0.05 0.06 0.03 -0.01 -0.03 -0.04 0.02 0.06 -0.00 6 6 0.10 -0.06 -0.06 -0.02 0.05 0.01 -0.07 -0.03 -0.06 7 6 0.04 0.04 0.01 0.09 -0.02 0.03 0.03 0.01 -0.07 8 1 -0.10 -0.03 0.05 -0.00 -0.09 -0.01 0.06 0.02 0.06 9 1 0.07 0.16 -0.16 -0.04 -0.13 0.12 0.21 0.11 -0.14 10 1 0.05 0.08 -0.09 -0.05 0.11 -0.02 -0.12 0.11 0.21 11 1 0.07 0.01 0.02 -0.05 -0.03 0.03 0.20 0.11 -0.10 12 1 -0.18 -0.11 0.14 0.18 0.08 -0.09 -0.09 -0.08 0.13 13 1 0.06 0.11 -0.04 -0.13 -0.08 0.03 0.20 -0.03 0.01 14 1 -0.35 0.09 -0.08 0.11 0.05 0.06 -0.06 0.06 -0.03 15 1 0.06 -0.04 -0.07 -0.07 0.03 0.04 0.30 -0.05 -0.09 16 1 0.11 -0.12 -0.05 -0.02 0.13 -0.10 -0.14 0.14 0.24 17 6 -0.05 -0.02 0.05 0.01 -0.03 -0.01 0.05 -0.05 0.00 18 6 0.03 -0.00 0.04 -0.03 0.01 0.04 -0.01 0.05 0.03 19 1 0.09 0.02 -0.17 0.20 -0.18 -0.16 0.01 0.02 0.04 20 1 -0.10 -0.06 0.04 -0.17 -0.02 0.01 0.14 -0.01 -0.06 21 6 0.01 -0.03 -0.00 -0.05 0.03 -0.00 0.00 0.04 -0.00 22 6 0.03 -0.03 -0.04 0.01 -0.02 -0.04 -0.03 0.01 -0.00 23 1 0.18 0.04 0.05 0.23 0.07 0.05 -0.21 0.02 0.01 24 1 -0.03 -0.04 0.01 -0.29 -0.00 0.08 0.11 0.04 -0.03 25 1 -0.02 0.02 0.03 0.03 0.13 0.04 -0.23 0.07 0.04 26 1 -0.00 -0.04 -0.26 0.01 0.08 0.05 0.01 0.21 0.25 27 1 0.10 0.03 -0.12 -0.07 -0.05 -0.18 -0.18 -0.12 -0.29 28 1 0.18 0.20 0.30 -0.02 0.07 0.03 -0.12 0.10 -0.00 29 8 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.03 -0.20 0.04 -0.30 -0.30 0.12 -0.04 0.02 -0.01 31 6 -0.05 0.05 -0.04 0.01 0.06 -0.04 0.04 -0.00 -0.01 32 1 -0.06 0.27 0.13 -0.20 0.32 0.11 -0.08 0.04 -0.01 33 1 0.09 -0.18 0.05 -0.05 -0.16 0.08 -0.05 -0.03 0.03 34 1 -0.07 0.15 0.12 0.04 -0.17 0.08 0.07 -0.16 -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 -0.01 -0.00 -0.00 -0.01 39 1 -0.02 0.00 -0.01 0.02 -0.00 0.01 0.02 -0.00 0.01 40 1 0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 41 1 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 42 1 -0.01 0.01 -0.01 0.01 -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 -0.00 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 -0.01 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 61 62 63 A A A Frequencies -- 990.5895 991.2909 998.1114 Red. masses -- 1.8987 1.3914 1.5611 Frc consts -- 1.0977 0.8056 0.9163 IR Inten -- 11.2092 8.5085 11.5780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.02 -0.06 2 6 -0.03 -0.03 0.00 -0.01 -0.01 -0.00 -0.05 0.02 -0.00 3 6 0.05 0.03 -0.03 0.01 0.01 -0.01 0.07 0.02 -0.01 4 6 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.05 -0.05 0.00 5 6 -0.04 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.07 0.01 6 6 0.06 -0.03 0.01 0.02 -0.01 0.00 -0.01 -0.09 0.06 7 6 0.13 -0.09 0.00 0.03 -0.02 0.00 0.02 -0.03 -0.02 8 1 -0.06 -0.07 0.02 -0.01 -0.02 0.01 -0.13 0.13 -0.05 9 1 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.13 0.12 -0.05 10 1 0.06 0.09 -0.15 0.02 0.02 -0.04 0.11 -0.00 -0.21 11 1 -0.00 -0.07 0.07 -0.00 -0.02 0.02 -0.15 0.02 0.00 12 1 -0.11 -0.02 -0.04 -0.03 -0.01 -0.01 -0.22 -0.12 0.22 13 1 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.07 0.12 -0.01 14 1 -0.08 0.05 0.00 -0.02 0.01 0.00 0.06 -0.02 -0.01 15 1 -0.05 -0.09 0.06 -0.02 -0.03 0.02 0.01 -0.01 0.00 16 1 0.07 -0.07 -0.09 0.02 -0.02 -0.02 0.00 -0.23 0.16 17 6 -0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.07 0.07 -0.01 18 6 0.01 0.05 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.00 19 1 0.22 -0.27 -0.05 0.06 -0.07 -0.01 0.06 -0.19 0.12 20 1 0.02 -0.24 0.05 0.01 -0.06 0.01 0.04 0.02 -0.04 21 6 -0.12 0.10 -0.04 -0.03 0.03 -0.01 -0.01 0.03 0.02 22 6 -0.02 0.03 0.03 -0.00 0.01 0.01 0.01 -0.01 -0.01 23 1 -0.27 0.03 -0.05 -0.07 0.01 -0.01 0.08 -0.09 0.04 24 1 -0.20 0.03 0.06 -0.05 0.01 0.02 -0.08 0.06 0.01 25 1 -0.18 0.29 0.08 -0.05 0.07 0.02 -0.10 0.01 0.01 26 1 -0.00 -0.02 -0.11 -0.00 -0.01 -0.03 0.01 0.01 0.35 27 1 0.03 -0.01 -0.04 0.01 -0.00 -0.01 -0.08 0.03 0.28 28 1 0.05 0.04 0.06 0.01 0.01 0.01 -0.17 -0.25 -0.32 29 8 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 30 1 0.04 0.22 -0.07 0.01 0.06 -0.02 -0.12 -0.15 0.05 31 6 0.03 -0.06 0.05 0.01 -0.02 0.01 0.01 0.04 -0.03 32 1 0.13 -0.31 -0.13 0.03 -0.08 -0.03 -0.11 0.18 0.06 33 1 -0.04 0.19 -0.06 -0.01 0.05 -0.02 -0.02 -0.09 0.04 34 1 0.03 -0.03 -0.13 0.01 -0.01 -0.03 0.02 -0.08 0.05 35 16 0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 36 8 -0.01 -0.01 -0.01 0.03 0.02 0.02 0.00 0.00 -0.00 37 8 0.01 -0.01 0.01 -0.02 0.03 -0.03 0.00 -0.00 0.00 38 6 0.01 0.05 -0.00 -0.03 -0.15 0.01 0.00 -0.00 -0.01 39 1 -0.03 -0.10 0.00 0.04 0.28 -0.02 0.03 -0.01 0.01 40 1 0.19 -0.09 0.08 -0.52 0.26 -0.24 -0.01 -0.00 0.01 41 1 -0.21 -0.01 -0.08 0.63 0.02 0.22 -0.02 0.01 0.01 42 1 0.01 0.02 -0.03 -0.04 -0.03 0.06 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 -0.00 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 0.01 0.00 -0.00 64 65 66 A A A Frequencies -- 1002.2120 1012.2151 1037.9564 Red. masses -- 1.6504 1.7143 1.7295 Frc consts -- 0.9767 1.0348 1.0978 IR Inten -- 169.4758 3.4180 27.3401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.04 0.05 0.06 -0.02 0.06 0.08 2 6 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.09 0.03 0.01 3 6 0.00 -0.00 0.00 -0.03 0.03 -0.07 -0.05 0.02 -0.03 4 6 -0.00 0.00 -0.00 0.02 -0.03 0.09 0.01 -0.02 0.04 5 6 0.00 -0.01 0.00 -0.02 0.06 -0.09 -0.00 0.01 -0.01 6 6 0.00 0.00 -0.00 -0.01 -0.04 0.06 -0.01 0.00 -0.02 7 6 0.00 -0.00 0.00 -0.00 0.07 0.04 -0.02 -0.12 -0.02 8 1 -0.01 -0.00 0.00 0.16 -0.15 0.01 0.43 0.19 -0.09 9 1 -0.00 -0.00 0.00 0.14 -0.14 0.01 0.12 0.15 -0.12 10 1 0.00 -0.02 0.00 -0.09 0.41 -0.07 -0.07 0.03 0.15 11 1 0.00 -0.00 -0.00 -0.05 -0.12 0.15 0.14 0.04 -0.03 12 1 0.01 0.01 -0.01 -0.11 -0.09 0.04 0.03 -0.01 0.02 13 1 0.01 0.00 -0.00 -0.12 -0.16 0.11 0.12 -0.09 0.03 14 1 0.00 -0.02 -0.00 -0.02 0.36 0.08 -0.17 0.14 -0.01 15 1 -0.00 0.01 -0.00 -0.02 -0.28 0.21 0.05 -0.15 0.08 16 1 0.00 0.01 -0.02 0.00 -0.08 0.03 -0.02 0.03 0.02 17 6 -0.01 -0.00 0.00 0.03 -0.02 -0.07 -0.05 0.00 -0.06 18 6 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.04 19 1 -0.00 0.00 -0.00 0.02 0.12 -0.17 -0.05 -0.24 0.33 20 1 0.01 -0.01 0.00 -0.18 0.03 0.05 0.18 0.11 -0.10 21 6 -0.00 0.00 -0.00 0.03 -0.08 -0.02 -0.04 0.07 0.06 22 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 -0.02 23 1 -0.01 -0.00 -0.00 0.06 0.06 -0.04 0.23 0.01 -0.05 24 1 0.01 -0.00 -0.00 -0.03 -0.09 0.01 -0.18 0.15 0.02 25 1 -0.01 0.01 0.00 0.18 -0.08 -0.03 0.11 -0.06 -0.03 26 1 -0.00 -0.01 -0.02 0.00 0.06 0.13 -0.03 -0.14 -0.19 27 1 0.02 0.01 0.00 -0.10 -0.06 -0.08 0.07 0.03 0.10 28 1 0.02 0.01 0.02 -0.12 -0.08 -0.18 0.04 -0.08 -0.05 29 8 0.02 -0.01 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.03 0.01 -0.00 0.06 0.08 -0.04 -0.21 -0.09 0.03 31 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.01 0.02 0.00 32 1 0.01 -0.01 -0.00 0.08 -0.12 -0.04 -0.02 0.02 0.00 33 1 0.01 0.00 -0.00 0.01 0.10 -0.04 -0.03 0.06 -0.01 34 1 -0.00 0.01 -0.00 -0.04 0.09 -0.03 -0.01 -0.00 -0.01 35 16 -0.05 0.02 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 36 8 0.04 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 37 8 0.02 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 38 6 0.04 -0.02 -0.15 0.00 -0.00 -0.01 0.00 0.00 -0.00 39 1 0.70 -0.15 0.28 0.03 -0.01 0.01 0.01 -0.00 0.00 40 1 -0.38 0.00 0.16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 41 1 -0.34 0.19 0.16 -0.01 0.01 0.01 -0.00 0.00 0.00 42 1 -0.04 -0.05 0.07 -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 0.00 -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 67 68 69 A A A Frequencies -- 1067.2734 1090.8344 1100.8086 Red. masses -- 1.5790 1.7765 1.5308 Frc consts -- 1.0597 1.2455 1.0930 IR Inten -- 10.2583 1.1982 3.6892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.02 0.03 0.00 -0.02 0.01 -0.04 2 6 0.02 0.04 -0.06 -0.02 0.05 -0.02 0.05 0.02 -0.02 3 6 0.02 0.02 0.01 0.03 0.01 -0.07 -0.02 0.01 -0.02 4 6 -0.04 -0.04 -0.01 -0.12 -0.03 0.07 0.01 -0.00 0.02 5 6 0.04 0.00 0.03 0.13 -0.08 -0.01 -0.01 0.00 -0.02 6 6 -0.03 -0.00 -0.03 -0.04 0.10 0.01 -0.00 -0.01 0.02 7 6 0.02 -0.03 0.03 -0.01 -0.01 0.02 0.00 -0.04 0.01 8 1 0.01 0.16 -0.11 -0.01 0.02 -0.00 0.12 -0.04 0.00 9 1 -0.05 0.11 -0.04 0.06 0.05 -0.10 0.06 -0.06 0.01 10 1 0.04 -0.11 -0.02 0.02 0.09 -0.07 -0.03 0.04 0.04 11 1 -0.07 0.03 -0.03 -0.15 -0.16 0.14 -0.03 -0.04 0.05 12 1 -0.06 -0.05 0.11 -0.43 -0.18 0.11 0.09 0.03 -0.05 13 1 0.08 0.04 -0.01 0.31 -0.26 0.07 -0.08 -0.00 0.01 14 1 0.07 -0.08 -0.01 0.44 -0.14 0.09 -0.06 0.08 0.01 15 1 0.07 0.09 -0.09 -0.05 0.03 0.06 -0.04 -0.02 0.03 16 1 -0.05 -0.02 0.11 -0.05 0.27 -0.13 0.01 -0.13 0.06 17 6 0.05 -0.04 0.04 -0.02 -0.02 0.00 0.01 -0.01 0.02 18 6 -0.07 0.07 -0.01 0.02 -0.03 0.00 -0.03 -0.01 -0.01 19 1 0.05 -0.09 -0.01 0.03 -0.11 0.05 -0.03 0.02 0.02 20 1 -0.10 0.11 -0.03 0.00 -0.09 0.05 0.07 -0.14 0.05 21 6 -0.04 -0.02 0.03 0.00 -0.00 -0.01 -0.04 0.04 0.00 22 6 0.03 0.07 0.00 -0.01 -0.02 0.01 -0.11 0.07 0.06 23 1 0.38 0.22 -0.01 -0.08 -0.12 0.03 0.38 -0.16 0.11 24 1 -0.20 0.01 0.03 0.02 -0.01 0.00 0.12 0.02 -0.02 25 1 0.39 -0.09 -0.05 -0.10 0.02 0.01 -0.02 -0.00 -0.01 26 1 0.03 0.18 0.16 -0.01 0.00 -0.11 0.01 0.05 0.03 27 1 -0.12 -0.09 -0.24 0.03 -0.00 -0.08 -0.01 -0.01 -0.04 28 1 -0.06 0.15 0.08 0.04 0.08 0.09 -0.01 0.04 0.03 29 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 -0.10 -0.01 0.05 0.08 -0.01 0.01 0.53 0.28 -0.06 31 6 -0.03 -0.09 0.02 0.01 0.02 -0.02 0.06 -0.05 -0.09 32 1 0.23 -0.24 -0.02 -0.07 0.10 0.02 -0.07 0.18 0.07 33 1 0.16 -0.01 -0.06 -0.03 -0.04 0.03 0.09 -0.41 0.08 34 1 -0.07 0.19 -0.03 0.02 -0.05 0.04 0.06 -0.14 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 0.01 0.00 -0.00 -0.00 0.01 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 0.00 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 -0.01 -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 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 1120.0205 1128.2742 1138.3793 Red. masses -- 2.1279 1.5355 1.5731 Frc consts -- 1.5727 1.1517 1.2011 IR Inten -- 3.9286 6.2429 3.6133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.01 0.06 -0.00 0.03 -0.08 0.05 -0.05 2 6 0.14 -0.06 -0.08 -0.04 0.08 -0.08 0.02 0.12 -0.06 3 6 -0.07 0.12 0.00 0.01 -0.04 0.05 0.02 -0.03 -0.04 4 6 -0.03 -0.09 0.02 0.04 -0.02 -0.03 0.00 0.00 0.03 5 6 0.06 0.05 0.01 -0.02 0.04 -0.00 0.00 -0.02 -0.02 6 6 -0.07 -0.02 -0.03 -0.02 -0.03 0.01 -0.00 0.02 0.02 7 6 -0.03 -0.02 0.07 -0.01 0.03 0.07 -0.03 -0.02 0.06 8 1 0.21 -0.11 -0.07 -0.19 0.26 -0.15 0.07 0.08 -0.05 9 1 -0.07 0.17 -0.03 -0.03 0.09 -0.02 0.12 -0.23 0.06 10 1 -0.07 0.14 -0.05 0.03 -0.29 0.11 0.02 -0.26 0.17 11 1 -0.32 -0.01 0.06 0.22 0.16 -0.17 -0.00 -0.06 0.06 12 1 0.19 0.01 0.11 -0.03 -0.05 0.11 0.20 0.09 -0.13 13 1 -0.09 0.14 -0.01 0.12 -0.03 0.01 -0.08 -0.03 0.01 14 1 0.05 -0.00 -0.02 -0.07 0.04 -0.02 -0.17 0.14 -0.00 15 1 0.12 0.24 -0.22 0.07 -0.21 0.11 -0.07 0.01 0.03 16 1 -0.09 -0.18 0.28 -0.05 0.18 -0.05 0.02 -0.24 0.12 17 6 -0.02 0.02 0.02 -0.02 0.00 -0.01 0.05 -0.03 0.03 18 6 0.04 0.04 0.04 0.03 0.01 0.03 0.06 -0.00 -0.01 19 1 -0.02 0.02 -0.05 0.14 -0.33 0.05 0.02 -0.18 0.11 20 1 -0.08 -0.01 0.07 -0.21 0.09 0.04 -0.01 -0.24 0.15 21 6 -0.01 0.02 -0.06 -0.01 -0.05 -0.05 0.01 -0.01 -0.02 22 6 -0.03 -0.04 -0.00 -0.05 -0.04 0.01 0.04 -0.02 0.01 23 1 -0.43 0.02 -0.01 -0.06 0.02 0.01 -0.36 -0.25 0.03 24 1 -0.05 -0.07 0.03 -0.21 -0.10 0.03 0.04 -0.04 0.01 25 1 0.19 0.10 -0.02 0.15 0.01 -0.02 -0.15 0.06 0.03 26 1 -0.01 -0.08 -0.07 -0.01 -0.06 -0.10 0.03 0.18 0.15 27 1 0.07 0.05 0.10 0.06 0.02 0.02 -0.11 -0.08 -0.19 28 1 0.07 -0.03 0.04 0.04 -0.03 0.00 -0.09 0.12 0.04 29 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 0.08 0.03 -0.04 0.35 0.17 -0.11 -0.16 -0.20 0.11 31 6 0.02 0.04 0.01 0.02 0.03 0.00 -0.02 0.02 -0.00 32 1 -0.09 0.03 -0.02 -0.09 0.04 -0.02 -0.00 0.05 0.03 33 1 -0.11 0.08 0.02 -0.11 0.03 0.03 0.01 0.02 -0.01 34 1 0.04 -0.10 -0.02 0.04 -0.09 0.01 -0.02 0.05 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 -0.01 0.01 -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 0.00 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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 1155.8220 1181.4813 1192.5302 Red. masses -- 1.5713 1.5072 5.8249 Frc consts -- 1.2368 1.2396 4.8807 IR Inten -- 1.4192 2.6130 374.6833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.09 0.06 -0.07 0.02 -0.01 0.00 -0.03 2 6 -0.03 0.00 0.04 -0.01 0.13 -0.04 0.02 -0.04 -0.02 3 6 0.04 0.00 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.00 4 6 -0.03 0.01 -0.01 0.04 -0.02 -0.00 -0.02 -0.00 0.02 5 6 0.02 -0.04 0.04 -0.01 0.04 -0.00 0.01 -0.01 -0.02 6 6 0.03 0.03 -0.06 -0.02 -0.05 -0.02 -0.01 0.03 0.02 7 6 0.01 0.04 -0.01 -0.00 -0.00 0.02 0.01 -0.01 0.00 8 1 0.31 -0.01 0.02 -0.01 0.04 -0.00 -0.15 -0.05 -0.00 9 1 -0.00 -0.17 0.08 0.12 -0.36 0.14 -0.04 0.19 -0.09 10 1 0.04 0.00 -0.04 -0.04 0.08 0.02 0.02 -0.14 0.05 11 1 -0.17 -0.08 0.07 -0.12 -0.04 0.05 0.07 0.02 -0.02 12 1 0.08 0.07 -0.09 -0.01 -0.04 0.07 0.05 0.02 -0.03 13 1 -0.05 0.09 -0.04 -0.18 0.12 -0.02 0.09 -0.09 0.03 14 1 -0.04 -0.08 -0.02 0.21 -0.10 0.01 -0.10 0.10 -0.00 15 1 0.01 0.27 -0.21 0.08 0.13 -0.14 -0.03 -0.06 0.08 16 1 0.03 -0.09 0.05 -0.05 0.12 -0.01 0.00 -0.05 0.01 17 6 0.04 -0.01 -0.03 -0.03 0.02 -0.00 0.02 -0.00 0.00 18 6 0.01 -0.02 0.02 -0.04 -0.01 0.01 -0.01 0.00 0.02 19 1 0.12 -0.25 0.08 0.01 -0.06 0.06 -0.03 0.11 -0.05 20 1 -0.09 0.18 -0.07 0.08 -0.40 0.18 0.03 -0.05 0.01 21 6 0.02 -0.03 -0.02 -0.03 0.02 0.04 -0.01 0.02 0.01 22 6 -0.02 -0.07 -0.02 0.01 -0.02 -0.05 -0.00 -0.05 -0.03 23 1 0.23 0.17 -0.04 0.28 0.27 -0.06 0.09 0.08 0.00 24 1 -0.20 -0.02 0.01 0.37 0.02 -0.05 0.08 0.02 -0.01 25 1 -0.16 0.01 0.03 -0.15 0.02 0.05 0.00 0.01 0.00 26 1 0.01 0.06 0.16 -0.02 -0.09 -0.09 0.01 0.05 0.07 27 1 -0.11 -0.06 -0.04 0.07 0.05 0.10 -0.01 -0.01 -0.02 28 1 -0.12 -0.04 -0.13 0.07 -0.06 0.00 -0.02 0.02 0.00 29 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.06 30 1 0.36 0.18 -0.16 -0.05 0.02 -0.07 0.11 -0.00 -0.06 31 6 0.01 0.05 0.03 -0.01 0.01 0.03 0.01 0.03 0.03 32 1 -0.06 -0.02 -0.05 0.01 -0.07 -0.03 -0.05 -0.02 -0.03 33 1 -0.14 0.16 0.01 -0.02 0.11 -0.02 -0.07 0.13 -0.00 34 1 0.02 -0.03 -0.03 -0.00 0.02 -0.06 0.02 -0.03 -0.06 35 16 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.02 0.18 36 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.15 -0.26 -0.14 37 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.28 -0.18 38 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 39 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.06 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 0.06 0.05 41 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.23 0.04 0.03 42 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.39 -0.03 0.45 43 17 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.05 -0.02 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 -0.01 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 0.01 -0.01 0.00 76 77 78 A A A Frequencies -- 1196.4668 1204.1796 1225.4078 Red. masses -- 1.5022 1.7134 1.6286 Frc consts -- 1.2670 1.4639 1.4409 IR Inten -- 21.2863 6.8833 7.0274 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.03 0.12 -0.06 -0.04 -0.13 0.04 2 6 -0.02 0.04 0.04 -0.00 0.02 -0.00 -0.04 0.07 0.03 3 6 -0.01 -0.03 0.02 0.01 -0.03 0.03 0.00 -0.04 -0.06 4 6 0.03 0.01 -0.04 0.02 0.01 -0.04 0.01 0.04 0.05 5 6 -0.03 0.02 0.04 -0.04 0.01 0.04 -0.00 -0.04 -0.05 6 6 0.01 -0.05 -0.04 0.01 -0.04 -0.01 0.03 0.03 0.01 7 6 -0.01 0.02 0.00 0.01 -0.07 -0.01 0.04 -0.04 -0.03 8 1 0.32 0.10 -0.01 0.01 0.07 -0.03 -0.10 0.18 -0.02 9 1 0.04 -0.27 0.14 -0.01 -0.13 0.09 0.14 -0.08 -0.05 10 1 -0.03 0.31 -0.13 -0.01 0.26 -0.15 -0.02 -0.08 0.11 11 1 -0.09 -0.01 0.00 0.02 0.04 -0.05 0.07 -0.08 0.09 12 1 -0.13 -0.06 0.09 -0.17 -0.07 0.10 -0.06 -0.00 -0.08 13 1 -0.14 0.18 -0.05 -0.04 0.09 -0.03 -0.13 -0.07 0.01 14 1 0.20 -0.22 0.00 0.12 -0.17 0.00 0.04 0.07 0.02 15 1 0.10 0.04 -0.10 0.03 -0.11 0.03 -0.08 0.26 -0.12 16 1 -0.01 0.07 -0.01 0.00 -0.01 0.03 0.04 0.00 -0.09 17 6 -0.03 -0.01 -0.00 0.01 -0.06 0.03 0.01 0.04 -0.02 18 6 0.04 0.00 -0.04 0.02 -0.00 0.01 0.04 0.02 0.01 19 1 0.05 -0.17 0.08 -0.16 0.39 -0.11 -0.06 0.22 -0.07 20 1 -0.08 0.18 -0.06 0.12 -0.10 0.00 0.07 0.03 -0.06 21 6 0.02 -0.03 -0.03 -0.03 0.04 0.03 -0.04 0.02 0.02 22 6 0.00 0.08 0.06 -0.01 -0.12 -0.02 -0.03 -0.00 0.03 23 1 -0.27 -0.25 0.03 0.01 -0.09 0.05 -0.27 0.08 -0.05 24 1 -0.23 -0.05 0.04 -0.08 0.09 0.01 -0.15 0.05 0.02 25 1 0.06 -0.01 -0.02 0.36 -0.09 -0.07 0.64 -0.10 -0.11 26 1 -0.02 -0.03 -0.12 0.01 0.15 -0.01 -0.00 -0.07 0.11 27 1 0.06 0.02 -0.01 -0.03 -0.06 -0.24 -0.03 0.03 0.17 28 1 0.06 0.01 0.06 -0.02 0.16 0.14 -0.02 -0.11 -0.12 29 8 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.12 -0.02 0.12 0.23 -0.08 -0.05 0.03 0.00 0.03 31 6 -0.01 -0.04 -0.05 0.02 0.07 0.04 0.01 0.00 -0.02 32 1 0.07 0.05 0.06 -0.13 0.02 -0.05 -0.02 0.05 0.01 33 1 0.14 -0.22 0.01 -0.21 0.21 0.02 -0.03 -0.06 0.02 34 1 -0.02 0.03 0.08 0.04 -0.07 -0.04 0.02 -0.05 0.06 35 16 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 36 8 -0.02 -0.03 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 37 8 -0.00 0.04 -0.02 0.00 -0.01 0.01 -0.00 0.01 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 42 1 -0.05 -0.00 0.06 0.01 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 0.00 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 79 80 81 A A A Frequencies -- 1237.4432 1264.5180 1275.6611 Red. masses -- 2.0064 1.6371 1.2871 Frc consts -- 1.8101 1.5423 1.2340 IR Inten -- 1.5741 2.6747 116.6306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.16 0.12 0.04 0.02 -0.01 -0.01 0.00 2 6 -0.03 -0.01 -0.10 -0.08 0.02 0.05 -0.00 0.00 -0.00 3 6 0.03 0.04 0.06 0.05 0.02 -0.05 -0.00 0.00 0.00 4 6 -0.03 -0.04 -0.08 -0.06 -0.04 -0.03 0.00 -0.00 -0.00 5 6 0.03 0.01 0.06 0.07 0.03 0.06 -0.00 -0.00 -0.00 6 6 0.02 0.02 -0.05 -0.06 0.00 -0.02 0.00 0.00 -0.00 7 6 0.03 -0.01 0.05 0.01 0.01 -0.06 0.00 -0.00 0.00 8 1 0.09 -0.04 -0.10 -0.19 -0.10 0.11 0.01 0.01 -0.01 9 1 -0.15 -0.09 0.15 0.02 -0.32 0.13 -0.00 -0.00 0.00 10 1 0.06 -0.01 -0.13 0.06 -0.13 0.01 0.00 0.00 -0.00 11 1 -0.06 0.12 -0.15 -0.37 -0.10 0.09 0.01 0.01 -0.01 12 1 -0.00 -0.03 0.12 0.37 0.16 -0.15 -0.01 -0.01 0.01 13 1 0.31 -0.00 -0.01 0.17 0.07 -0.00 0.01 -0.01 0.00 14 1 -0.20 -0.01 -0.05 -0.32 0.13 -0.05 -0.00 -0.00 -0.00 15 1 0.06 -0.14 0.05 0.11 -0.18 0.09 -0.01 0.00 0.00 16 1 -0.00 0.24 -0.13 -0.07 -0.06 0.17 0.00 0.01 -0.01 17 6 0.04 0.01 -0.05 -0.04 -0.01 -0.01 0.00 0.00 -0.00 18 6 0.03 -0.06 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.05 0.31 -0.19 -0.01 0.02 0.02 -0.01 0.03 -0.01 20 1 0.01 -0.30 0.16 0.08 -0.02 -0.05 -0.00 -0.01 0.01 21 6 -0.03 0.04 0.01 -0.01 -0.00 0.03 0.00 0.00 -0.00 22 6 0.00 0.03 0.04 -0.01 0.00 0.01 -0.00 0.00 0.00 23 1 -0.13 -0.03 -0.07 -0.00 -0.05 0.02 -0.01 -0.01 0.01 24 1 0.28 -0.03 0.00 -0.12 0.04 0.01 -0.03 0.00 0.01 25 1 0.09 0.01 -0.02 0.27 -0.10 -0.05 -0.02 0.00 0.00 26 1 0.01 -0.03 0.12 -0.02 -0.03 -0.12 -0.00 0.01 0.02 27 1 -0.13 -0.05 0.05 0.09 0.03 -0.03 0.01 0.00 0.02 28 1 -0.13 -0.08 -0.20 0.08 0.00 0.07 0.01 -0.00 -0.00 29 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.04 -0.01 30 1 -0.15 0.04 0.04 -0.00 -0.02 0.02 0.00 0.01 -0.00 31 6 -0.00 -0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.03 0.08 0.04 -0.00 0.01 -0.00 -0.03 0.01 -0.00 33 1 0.07 -0.14 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 34 1 -0.01 -0.01 0.07 0.01 -0.02 0.02 0.00 0.01 -0.01 35 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 37 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.06 38 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 39 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.00 -0.02 41 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.03 -0.04 42 1 0.02 0.00 -0.03 -0.02 -0.00 0.03 -0.64 -0.15 0.74 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 -0.01 -0.01 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 82 83 84 A A A Frequencies -- 1287.8571 1304.4373 1323.1931 Red. masses -- 1.2509 1.2784 1.6592 Frc consts -- 1.2224 1.2817 1.7116 IR Inten -- 8.8485 0.4256 2.8486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.04 -0.07 -0.03 0.09 0.11 0.08 2 6 -0.00 -0.01 0.03 0.02 0.03 0.00 -0.05 -0.02 -0.04 3 6 0.01 -0.02 0.02 0.00 -0.01 0.04 0.02 -0.06 0.01 4 6 -0.01 0.02 -0.02 -0.03 -0.00 -0.06 -0.01 0.04 0.03 5 6 -0.00 -0.03 -0.00 0.01 -0.05 -0.01 0.01 -0.04 -0.02 6 6 0.00 0.03 0.00 -0.01 0.06 0.03 -0.03 -0.01 -0.03 7 6 0.02 0.06 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.04 8 1 0.12 -0.00 0.02 0.07 0.13 -0.04 -0.14 0.20 -0.13 9 1 -0.03 0.00 0.02 -0.02 -0.27 0.18 -0.01 0.25 -0.15 10 1 0.00 0.15 -0.09 -0.01 0.35 -0.20 0.02 0.02 -0.04 11 1 0.08 0.04 -0.06 0.17 0.15 -0.19 0.11 -0.02 0.02 12 1 -0.08 -0.02 0.00 -0.17 -0.07 0.06 -0.02 0.03 -0.09 13 1 0.07 -0.07 0.01 0.29 -0.24 0.04 -0.22 0.06 -0.02 14 1 -0.11 0.04 -0.01 -0.33 0.17 -0.04 -0.02 0.02 0.00 15 1 -0.04 0.05 -0.00 -0.09 0.15 -0.02 0.05 0.29 -0.22 16 1 0.02 -0.19 0.10 0.03 -0.29 0.14 -0.02 -0.31 0.27 17 6 -0.01 -0.00 0.00 -0.01 0.02 0.00 -0.02 -0.03 -0.01 18 6 0.00 -0.02 0.01 -0.01 0.03 0.00 -0.01 -0.06 -0.06 19 1 0.17 -0.35 0.09 -0.05 0.07 -0.01 -0.03 0.17 -0.09 20 1 -0.10 0.15 -0.04 0.03 -0.06 0.03 -0.08 0.01 0.02 21 6 -0.10 -0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 0.00 22 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 0.08 23 1 -0.04 -0.06 0.02 0.01 0.12 -0.03 -0.08 0.39 -0.27 24 1 0.67 -0.07 -0.12 -0.23 0.02 0.03 0.10 -0.08 0.05 25 1 0.39 0.04 -0.02 -0.18 -0.01 0.02 -0.15 -0.04 -0.01 26 1 -0.01 0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.03 -0.12 27 1 0.02 0.00 -0.01 0.04 0.03 0.06 0.06 -0.01 -0.12 28 1 0.02 0.02 0.04 0.06 -0.01 0.03 0.02 0.01 0.03 29 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 1 -0.05 -0.05 0.00 0.05 -0.02 0.02 0.00 -0.00 0.09 31 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.04 32 1 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.04 0.10 0.06 33 1 0.01 0.00 0.01 -0.01 0.02 -0.00 -0.02 -0.07 0.01 34 1 0.01 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.13 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 -0.03 -0.01 0.03 0.02 0.01 -0.02 -0.02 -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 0.00 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 0.01 0.00 48 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 85 86 87 A A A Frequencies -- 1334.9104 1338.9741 1345.9102 Red. masses -- 1.3151 1.3341 1.3451 Frc consts -- 1.3807 1.4092 1.4356 IR Inten -- 6.8922 7.9332 1.7776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.01 -0.03 -0.00 -0.05 -0.01 -0.08 2 6 -0.01 -0.00 -0.01 -0.05 0.01 0.01 0.06 0.02 0.03 3 6 0.00 -0.01 0.01 0.01 -0.05 -0.02 -0.01 -0.01 -0.02 4 6 -0.00 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 5 6 0.00 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.03 0.02 6 6 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 7 6 -0.01 0.01 -0.00 0.04 -0.08 0.09 0.00 -0.05 0.02 8 1 -0.04 0.05 -0.03 0.15 0.44 -0.21 -0.20 0.06 0.04 9 1 -0.01 0.05 -0.03 0.06 0.02 -0.07 0.08 -0.15 0.05 10 1 0.00 0.02 -0.02 -0.00 0.07 -0.03 -0.03 0.12 -0.04 11 1 0.07 0.01 -0.02 -0.16 -0.07 0.08 -0.19 -0.04 0.05 12 1 -0.03 -0.00 -0.01 0.13 0.07 -0.12 0.09 0.03 -0.03 13 1 -0.07 -0.00 -0.00 0.02 0.03 -0.00 0.16 -0.03 0.02 14 1 -0.00 -0.01 -0.00 -0.08 0.05 -0.01 0.02 -0.04 -0.00 15 1 -0.01 0.08 -0.05 0.02 -0.04 0.03 -0.02 -0.21 0.14 16 1 -0.00 -0.14 0.11 -0.01 0.07 -0.05 0.00 0.13 -0.10 17 6 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.00 18 6 0.04 -0.04 0.12 -0.01 0.02 0.02 0.02 -0.04 0.02 19 1 -0.02 0.04 -0.01 -0.07 0.31 -0.17 -0.01 -0.03 0.03 20 1 0.04 -0.12 0.05 -0.20 0.38 -0.10 -0.09 0.33 -0.13 21 6 0.01 -0.01 0.00 -0.00 0.01 -0.03 -0.01 0.01 -0.01 22 6 0.01 -0.01 -0.06 -0.01 0.01 -0.05 0.02 -0.04 0.06 23 1 0.05 -0.16 0.19 0.10 -0.28 0.16 -0.13 0.53 -0.25 24 1 -0.11 0.06 -0.03 0.23 -0.01 -0.06 0.10 -0.05 0.01 25 1 0.09 0.06 0.03 -0.20 0.17 0.08 -0.08 0.03 0.01 26 1 0.00 0.05 -0.04 -0.01 -0.04 0.01 0.01 0.08 0.07 27 1 0.02 -0.02 0.06 0.02 0.02 0.03 -0.02 -0.02 0.08 28 1 -0.03 0.07 0.03 0.04 -0.03 0.00 -0.04 0.10 0.05 29 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.47 0.64 -0.36 -0.01 -0.04 -0.03 -0.15 0.29 -0.09 31 6 -0.01 -0.02 -0.03 0.00 -0.00 0.02 -0.00 -0.00 -0.04 32 1 -0.01 0.07 0.04 -0.04 -0.05 -0.03 0.02 0.14 0.08 33 1 0.05 -0.05 -0.03 0.04 0.04 -0.01 -0.05 -0.04 -0.01 34 1 -0.03 0.07 0.01 0.01 0.01 -0.11 -0.02 0.04 0.15 35 16 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 37 8 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -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 0.01 -0.00 -0.00 -0.01 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 -0.01 42 1 0.01 0.01 -0.01 0.03 0.01 -0.03 -0.02 -0.01 0.02 43 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 44 1 -0.00 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 88 89 90 A A A Frequencies -- 1363.4619 1365.8202 1370.6926 Red. masses -- 1.3818 5.0500 1.2744 Frc consts -- 1.5135 5.5504 1.4107 IR Inten -- 0.6514 472.4831 50.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 2 6 -0.05 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 3 6 -0.00 0.13 -0.04 -0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 0.04 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.02 -0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 7 6 0.03 -0.06 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 8 1 0.16 -0.20 0.08 -0.10 -0.06 0.05 -0.01 -0.00 0.00 9 1 -0.08 -0.33 0.23 0.00 -0.04 0.03 0.00 -0.00 0.00 10 1 0.03 -0.43 0.27 -0.01 0.01 0.00 -0.00 0.00 -0.00 11 1 0.16 0.09 -0.09 0.01 0.01 -0.01 0.00 0.00 -0.00 12 1 -0.31 -0.17 0.23 -0.05 -0.02 0.03 -0.00 -0.00 0.00 13 1 -0.11 -0.03 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.10 0.06 -0.02 -0.04 0.02 -0.01 -0.00 0.00 -0.00 15 1 -0.02 0.19 -0.11 -0.04 0.03 -0.01 -0.00 0.00 -0.00 16 1 -0.01 0.04 -0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 17 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 19 1 -0.04 0.14 -0.06 0.00 -0.04 0.03 0.00 -0.00 0.00 20 1 -0.10 0.29 -0.12 -0.01 0.06 -0.03 0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 23 1 -0.00 0.02 -0.01 -0.06 0.09 -0.06 -0.00 0.01 -0.00 24 1 0.11 -0.02 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 25 1 -0.06 0.04 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 26 1 -0.01 0.04 -0.02 0.01 -0.00 -0.02 -0.00 0.00 0.00 27 1 0.06 0.01 -0.01 -0.02 -0.01 -0.02 0.00 -0.00 0.00 28 1 0.03 0.02 0.04 -0.03 0.01 -0.01 0.00 0.00 0.00 29 8 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.01 -0.00 0.01 30 1 -0.05 0.06 -0.03 -0.00 0.03 0.01 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 32 1 -0.01 0.03 0.01 -0.06 0.06 0.03 -0.00 0.00 0.00 33 1 -0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.01 -0.00 -0.00 34 1 -0.00 0.01 0.02 -0.00 0.02 -0.03 0.00 -0.00 -0.00 35 16 -0.00 -0.00 -0.00 0.07 0.24 0.00 0.02 0.02 0.01 36 8 0.00 0.00 0.00 -0.12 -0.23 -0.11 -0.02 -0.03 -0.02 37 8 -0.00 0.00 -0.00 0.00 -0.21 0.12 -0.00 0.00 -0.00 38 6 -0.00 0.00 -0.00 0.03 -0.06 0.00 -0.13 0.02 -0.03 39 1 0.00 -0.01 0.00 -0.08 0.36 -0.13 0.47 -0.04 0.33 40 1 0.00 -0.00 0.00 -0.14 0.13 -0.14 0.50 -0.30 0.00 41 1 0.01 -0.00 -0.00 -0.24 0.08 0.18 0.55 0.07 0.03 42 1 -0.00 -0.00 0.01 0.40 0.10 -0.50 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 0.00 -0.00 -0.00 -0.00 0.09 0.04 -0.00 0.01 0.00 45 1 -0.00 -0.00 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 0.01 -0.00 -0.00 0.00 -0.00 48 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 49 1 0.00 -0.00 0.00 -0.02 0.03 -0.03 -0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 1379.9407 1383.4929 1394.1596 Red. masses -- 1.4331 1.4248 1.3642 Frc consts -- 1.6078 1.6068 1.5623 IR Inten -- 1.4998 0.5654 3.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 0.03 -0.08 0.02 -0.05 -0.05 2 6 -0.07 -0.01 0.02 -0.06 -0.02 0.01 -0.07 -0.02 -0.00 3 6 0.04 0.04 -0.01 0.02 -0.03 0.02 -0.01 0.01 0.00 4 6 -0.10 -0.08 0.06 0.01 0.00 -0.01 0.08 0.04 -0.03 5 6 -0.07 0.06 -0.03 0.00 0.03 -0.02 -0.03 -0.01 0.03 6 6 0.01 0.02 -0.01 0.00 -0.11 0.10 -0.00 0.08 -0.04 7 6 0.01 0.00 0.00 -0.00 0.04 -0.01 0.00 0.03 0.00 8 1 0.31 0.05 -0.05 0.45 0.04 -0.07 0.44 0.08 -0.11 9 1 -0.04 -0.12 0.08 -0.03 0.20 -0.10 -0.00 0.15 -0.08 10 1 0.06 -0.06 -0.03 0.02 -0.03 -0.02 -0.00 -0.23 0.13 11 1 0.42 0.19 -0.20 -0.18 -0.04 0.05 -0.26 -0.16 0.17 12 1 0.42 0.16 -0.13 0.10 0.05 -0.08 -0.20 -0.09 0.11 13 1 0.12 -0.12 0.04 0.25 -0.15 0.05 0.01 0.02 -0.01 14 1 0.46 -0.20 0.04 -0.19 0.17 -0.03 0.01 -0.11 -0.00 15 1 0.04 -0.06 0.03 -0.07 0.38 -0.20 0.06 -0.33 0.21 16 1 0.04 -0.16 0.00 -0.03 0.38 -0.23 0.04 -0.30 0.09 17 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.00 -0.03 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 19 1 -0.00 0.07 -0.05 0.02 -0.01 -0.00 0.02 0.04 -0.07 20 1 -0.00 -0.04 0.02 0.04 -0.21 0.09 0.05 -0.18 0.09 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 22 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 23 1 -0.02 0.08 -0.04 -0.04 0.11 -0.05 -0.03 0.15 -0.07 24 1 0.01 -0.00 0.01 -0.03 0.00 0.01 -0.03 -0.01 0.02 25 1 0.02 -0.01 -0.00 0.06 -0.04 -0.01 0.00 -0.04 -0.01 26 1 -0.02 0.04 0.07 0.00 0.07 -0.04 -0.03 0.06 0.17 27 1 0.06 0.02 0.07 0.05 0.01 0.00 0.09 0.03 0.17 28 1 0.06 0.04 0.06 -0.01 0.06 0.06 0.13 0.09 0.12 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 0.00 -0.03 0.06 -0.02 -0.00 0.01 0.01 31 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 32 1 0.00 0.02 0.01 -0.02 0.04 0.02 -0.02 0.03 0.02 33 1 -0.02 0.00 -0.00 -0.06 0.01 -0.00 -0.06 0.02 -0.00 34 1 -0.00 0.01 0.03 -0.01 0.05 0.06 -0.01 0.05 0.05 35 16 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -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 -0.00 0.00 39 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 40 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 42 1 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.02 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 0.00 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 1401.3807 1405.2491 1431.5191 Red. masses -- 1.3595 1.2413 1.3201 Frc consts -- 1.5730 1.4443 1.5939 IR Inten -- 1.3835 19.7568 5.1474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 0.01 0.01 0.04 -0.00 -0.00 0.03 2 6 0.00 0.02 -0.02 0.01 0.01 -0.01 -0.00 0.08 -0.04 3 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.04 0.05 4 6 0.07 -0.00 -0.02 0.02 -0.00 -0.01 -0.02 0.01 -0.00 5 6 -0.12 0.05 -0.01 -0.05 0.02 -0.00 0.02 -0.00 -0.00 6 6 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.00 7 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.04 0.01 8 1 -0.15 -0.11 0.06 -0.11 -0.08 0.04 -0.02 -0.41 0.19 9 1 0.06 0.03 -0.03 0.02 0.01 -0.01 0.06 0.16 -0.08 10 1 -0.01 -0.12 0.05 -0.00 -0.03 0.01 0.03 0.05 -0.16 11 1 -0.29 -0.09 0.12 -0.09 -0.03 0.04 0.06 -0.02 -0.01 12 1 0.02 -0.03 0.03 0.02 -0.01 0.01 0.05 0.04 -0.00 13 1 0.53 -0.30 0.05 0.20 -0.11 0.01 -0.07 0.01 0.02 14 1 0.20 -0.12 0.03 0.09 -0.05 0.02 -0.06 0.01 -0.03 15 1 -0.11 0.23 -0.12 -0.04 0.10 -0.06 -0.06 0.05 -0.03 16 1 0.04 -0.21 0.17 0.02 -0.10 0.08 -0.03 0.09 0.04 17 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.05 -0.09 18 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.00 19 1 -0.02 0.04 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.05 20 1 -0.03 0.09 -0.04 -0.03 0.06 -0.03 0.04 0.17 -0.08 21 6 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 22 6 -0.01 0.00 -0.02 0.01 0.03 0.01 -0.00 0.01 -0.01 23 1 0.02 -0.10 0.05 0.02 -0.09 0.02 0.01 -0.07 0.03 24 1 0.00 -0.01 0.01 0.03 0.02 -0.03 0.00 -0.04 0.03 25 1 -0.02 0.00 -0.00 0.01 0.03 0.01 -0.03 -0.04 -0.03 26 1 0.00 -0.02 -0.03 0.01 -0.04 -0.05 -0.09 0.24 0.42 27 1 -0.01 -0.01 -0.03 -0.03 -0.01 -0.05 0.23 0.04 0.36 28 1 -0.02 0.00 -0.01 -0.02 -0.04 -0.04 0.24 0.24 0.23 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 -0.05 0.05 0.03 -0.05 0.02 31 6 -0.04 0.04 0.01 0.08 -0.09 -0.00 0.00 -0.00 0.01 32 1 0.20 -0.08 -0.02 -0.49 0.13 -0.01 -0.06 -0.01 -0.02 33 1 0.22 -0.06 0.00 -0.41 0.11 0.01 0.04 -0.01 0.00 34 1 0.03 -0.29 -0.06 -0.06 0.62 0.01 0.00 0.02 -0.08 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 -0.01 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 41 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 1 -0.01 -0.00 0.01 0.01 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 0.00 -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 -0.01 -0.01 -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 97 98 99 A A A Frequencies -- 1436.4888 1450.2836 1452.0908 Red. masses -- 1.4451 1.0825 1.0562 Frc consts -- 1.7569 1.3414 1.3121 IR Inten -- 1.3527 11.4308 5.0452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.05 -0.12 0.04 0.00 0.01 -0.01 -0.00 0.00 -0.00 3 6 -0.02 0.05 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.00 4 6 0.01 -0.02 0.01 -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 0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.02 0.05 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 1 -0.30 0.54 -0.22 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.05 -0.23 0.10 0.01 0.02 -0.01 0.00 0.01 -0.00 10 1 -0.03 -0.04 0.07 0.00 -0.00 -0.02 0.00 -0.00 -0.00 11 1 -0.08 0.11 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.07 -0.05 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.06 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.09 0.11 -0.07 0.00 0.01 -0.01 -0.01 -0.00 0.00 16 1 -0.01 0.10 0.04 -0.00 0.00 0.01 -0.00 0.00 0.01 17 6 -0.02 -0.04 -0.07 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 18 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 19 1 0.08 -0.11 -0.08 -0.04 0.04 0.05 -0.01 0.01 0.01 20 1 0.13 -0.15 0.08 -0.05 -0.02 0.00 -0.01 -0.01 0.00 21 6 -0.00 -0.01 0.00 0.02 -0.07 0.01 0.00 -0.02 0.00 22 6 -0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 23 1 0.02 -0.04 0.01 0.00 0.01 -0.03 -0.00 0.01 -0.01 24 1 -0.00 0.03 -0.03 -0.05 0.46 -0.43 -0.01 0.10 -0.10 25 1 0.03 0.02 0.02 0.11 0.48 0.31 0.03 0.11 0.07 26 1 -0.06 0.17 0.28 -0.01 0.03 0.03 -0.00 0.01 0.01 27 1 0.12 0.01 0.25 0.03 0.01 0.03 0.00 0.00 0.01 28 1 0.13 0.21 0.16 0.02 0.02 0.02 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 0.05 -0.09 0.05 0.01 -0.05 0.03 0.01 -0.01 0.01 31 6 0.01 -0.00 0.01 0.00 0.02 -0.02 -0.00 0.00 -0.00 32 1 -0.07 -0.03 -0.04 0.19 -0.10 -0.05 0.02 -0.01 -0.01 33 1 0.02 -0.03 0.02 -0.22 -0.05 0.07 -0.02 -0.01 0.01 34 1 -0.00 0.04 -0.07 -0.00 -0.03 0.28 0.00 -0.01 0.03 35 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 36 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 37 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 38 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.03 -0.04 39 1 0.00 0.00 0.00 0.06 0.13 0.01 -0.31 -0.43 -0.14 40 1 0.00 0.00 -0.00 0.07 0.03 -0.11 -0.27 -0.23 0.59 41 1 -0.00 -0.00 -0.00 -0.09 -0.01 0.01 0.36 0.17 0.16 42 1 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.03 43 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.00 -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 -0.00 -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 -0.00 100 101 102 A A A Frequencies -- 1454.5325 1463.7980 1485.6501 Red. masses -- 1.0581 1.0673 1.0898 Frc consts -- 1.3190 1.3474 1.4172 IR Inten -- 6.1028 19.4677 13.4601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -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 -0.01 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 8 1 -0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.07 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 0.06 11 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 13 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.04 -0.04 14 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.03 0.05 0.04 15 1 -0.00 0.00 -0.00 -0.04 0.02 -0.01 -0.17 -0.00 0.01 16 1 -0.00 0.00 -0.00 -0.01 0.03 0.03 -0.03 0.09 0.15 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 18 6 0.00 0.00 0.00 -0.01 0.03 -0.00 -0.01 0.02 -0.02 19 1 0.00 -0.00 -0.01 0.03 -0.04 -0.06 0.03 -0.04 -0.10 20 1 0.01 0.00 -0.00 0.06 0.04 -0.01 0.11 0.02 0.00 21 6 -0.00 0.01 -0.00 -0.01 0.03 -0.01 -0.00 -0.01 0.00 22 6 0.00 0.00 -0.00 0.02 -0.01 -0.03 -0.02 -0.01 0.01 23 1 0.01 -0.01 0.01 0.05 -0.17 0.10 0.03 -0.08 0.02 24 1 0.01 -0.05 0.04 0.06 -0.21 0.19 0.01 0.05 -0.05 25 1 -0.01 -0.05 -0.03 -0.09 -0.20 -0.13 0.02 0.05 0.03 26 1 -0.00 -0.00 0.00 -0.01 -0.05 0.06 -0.02 -0.15 0.11 27 1 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.08 -0.01 -0.07 28 1 0.00 -0.00 0.00 0.06 0.00 0.02 0.14 -0.03 0.05 29 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 0.00 -0.00 -0.06 -0.00 -0.04 0.04 0.02 -0.00 31 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.01 -0.07 -0.01 32 1 0.01 -0.01 -0.01 0.38 -0.18 -0.05 0.19 0.42 0.43 33 1 -0.02 -0.00 0.00 -0.49 0.01 0.09 0.07 0.53 -0.31 34 1 -0.00 0.00 0.02 -0.02 0.00 0.58 0.01 -0.13 0.08 35 16 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 36 8 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 37 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 38 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.11 0.52 -0.19 -0.01 -0.05 0.01 -0.00 0.01 -0.00 40 1 0.25 -0.28 0.17 -0.03 0.01 0.01 0.00 -0.00 0.00 41 1 -0.16 0.38 0.56 0.03 -0.02 -0.03 -0.00 0.00 0.00 42 1 -0.05 -0.01 0.06 0.01 -0.00 -0.01 -0.01 -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 -0.01 -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 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 1488.0947 1490.8358 1494.4055 Red. masses -- 1.0866 1.0894 1.0917 Frc consts -- 1.4177 1.4266 1.4365 IR Inten -- 3.0129 4.5907 13.0200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 2 6 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.02 0.01 3 6 -0.03 0.02 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.00 4 6 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.03 0.02 -0.05 5 6 0.00 -0.00 0.00 0.01 0.03 -0.00 -0.02 -0.03 -0.00 6 6 -0.01 0.01 0.00 -0.04 0.01 0.04 0.00 -0.01 0.01 7 6 0.03 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.01 -0.00 8 1 -0.01 0.00 0.00 -0.09 0.02 0.00 -0.05 0.10 -0.04 9 1 0.35 -0.00 -0.01 -0.11 -0.01 0.01 0.18 -0.05 0.01 10 1 0.06 -0.17 -0.29 -0.03 0.07 0.10 0.01 -0.08 -0.14 11 1 -0.12 0.24 -0.07 0.07 -0.20 0.07 0.25 -0.45 0.12 12 1 -0.11 -0.06 -0.24 0.08 0.05 0.20 0.17 0.11 0.48 13 1 -0.02 -0.00 0.01 -0.07 -0.19 0.18 0.17 0.20 -0.22 14 1 -0.00 -0.02 -0.01 -0.10 -0.18 -0.15 0.10 0.25 0.19 15 1 0.09 -0.02 0.01 0.51 0.08 -0.08 0.00 0.03 -0.02 16 1 0.02 -0.05 -0.08 0.08 -0.26 -0.44 0.00 0.01 -0.02 17 6 -0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.01 0.00 18 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 19 1 -0.09 0.10 0.29 0.01 -0.02 -0.00 -0.01 0.01 0.05 20 1 -0.32 -0.09 0.01 0.01 0.01 -0.01 -0.05 -0.04 0.02 21 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 23 1 0.02 -0.07 0.03 0.02 -0.07 0.03 0.00 -0.01 0.01 24 1 0.01 -0.04 0.03 0.01 -0.00 0.00 0.00 -0.01 0.01 25 1 -0.01 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 26 1 0.01 0.35 -0.12 0.01 0.04 -0.08 -0.02 0.20 0.06 27 1 0.27 0.07 0.05 -0.05 -0.03 0.18 0.23 0.07 -0.08 28 1 -0.17 -0.06 -0.11 -0.14 0.18 0.02 0.04 -0.15 -0.06 29 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.01 -0.02 0.01 0.03 -0.03 0.01 -0.01 0.00 -0.00 31 6 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 32 1 0.09 0.12 0.14 0.08 0.11 0.12 0.02 0.01 0.02 33 1 -0.02 0.18 -0.10 -0.01 0.16 -0.09 -0.01 0.02 -0.01 34 1 0.00 -0.04 0.07 0.00 -0.04 0.05 -0.00 -0.00 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 -0.00 -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 0.01 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 1 -0.01 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 1499.3755 1511.4110 1516.5957 Red. masses -- 1.0883 1.0912 1.0722 Frc consts -- 1.4416 1.4686 1.4530 IR Inten -- 34.8929 1.5045 8.8240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.02 0.01 2 6 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 3 6 -0.02 0.01 0.02 -0.03 0.01 0.02 0.03 -0.02 -0.02 4 6 0.01 -0.01 0.02 -0.02 0.01 -0.02 0.01 -0.00 0.00 5 6 -0.01 -0.02 0.00 0.03 0.04 -0.00 -0.00 0.01 0.00 6 6 -0.03 0.01 0.02 0.02 -0.00 -0.02 0.01 0.01 -0.01 7 6 -0.04 -0.00 0.03 -0.02 0.00 0.02 -0.02 -0.00 0.02 8 1 0.00 -0.03 0.02 0.05 0.03 -0.01 -0.00 -0.02 0.01 9 1 0.29 -0.01 -0.01 0.34 -0.01 -0.01 -0.35 0.02 0.00 10 1 0.05 -0.15 -0.24 0.05 -0.17 -0.29 -0.05 0.17 0.28 11 1 -0.09 0.17 -0.05 0.11 -0.16 0.04 -0.04 0.03 -0.00 12 1 -0.08 -0.05 -0.17 0.06 0.05 0.17 -0.01 -0.01 -0.05 13 1 0.09 0.12 -0.13 -0.18 -0.23 0.25 0.00 -0.04 0.03 14 1 0.06 0.13 0.12 -0.11 -0.26 -0.22 -0.00 -0.04 -0.02 15 1 0.30 0.03 -0.04 -0.26 -0.04 0.04 -0.06 -0.03 0.02 16 1 0.04 -0.15 -0.26 -0.03 0.12 0.23 -0.00 0.02 0.05 17 6 -0.01 0.01 0.01 0.01 -0.00 0.02 -0.02 -0.02 0.03 18 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.13 -0.14 -0.41 0.07 -0.07 -0.23 0.07 -0.07 -0.21 20 1 0.45 0.15 -0.02 0.25 0.07 -0.01 0.24 0.08 -0.01 21 6 -0.00 -0.01 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 -0.00 23 1 -0.00 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 24 1 -0.00 0.04 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 25 1 0.01 0.04 0.03 0.00 0.01 0.01 0.00 0.01 0.01 26 1 -0.01 -0.04 0.06 0.04 0.04 -0.23 0.01 0.49 -0.14 27 1 0.01 0.01 -0.15 -0.06 -0.02 0.07 0.46 0.14 -0.05 28 1 0.08 -0.13 -0.03 -0.24 0.07 -0.08 -0.18 -0.23 -0.21 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 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.01 -0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.01 33 1 0.01 -0.02 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 34 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 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 0.00 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 -0.01 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -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 -0.00 -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 0.00 109 110 111 A A A Frequencies -- 1524.6183 1614.0379 1658.4515 Red. masses -- 1.0629 3.7806 1.0846 Frc consts -- 1.4556 5.8028 1.7576 IR Inten -- 13.7544 32.1341 296.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.01 0.05 -0.04 -0.00 -0.00 0.00 2 6 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 3 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.02 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 7 6 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.03 -0.01 0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 9 1 -0.06 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 10 1 -0.01 0.02 0.04 0.01 -0.01 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.02 -0.02 -0.04 -0.00 -0.00 -0.01 0.00 0.00 0.00 13 1 0.13 0.25 -0.26 -0.01 0.01 -0.01 0.01 0.00 -0.00 14 1 0.11 0.26 0.21 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.05 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 16 1 -0.01 0.00 0.07 -0.00 -0.02 0.01 0.00 0.00 -0.00 17 6 0.03 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 18 6 -0.01 0.01 -0.01 0.13 -0.24 0.20 -0.00 0.00 -0.00 19 1 0.02 -0.02 -0.08 -0.04 0.06 0.02 0.00 -0.00 0.00 20 1 0.08 0.04 -0.01 -0.04 0.02 -0.01 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.15 0.26 -0.20 -0.00 -0.00 0.00 23 1 0.01 -0.03 0.01 -0.17 0.44 -0.11 -0.00 -0.00 0.00 24 1 0.01 0.00 -0.00 -0.08 -0.03 0.05 0.00 0.00 -0.00 25 1 -0.01 -0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 26 1 0.06 0.06 -0.32 0.01 -0.02 -0.02 -0.00 0.00 0.00 27 1 -0.17 -0.08 0.44 -0.06 -0.03 -0.02 0.00 0.00 -0.00 28 1 -0.41 0.41 0.01 -0.03 0.06 0.03 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 0.04 -0.06 0.03 0.25 -0.52 0.14 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.03 -0.07 0.02 -0.00 0.00 -0.00 32 1 0.01 0.01 0.01 0.21 -0.10 0.05 0.00 0.00 0.00 33 1 -0.01 0.03 -0.01 -0.13 0.19 -0.07 0.00 0.00 -0.00 34 1 0.00 -0.00 0.01 0.01 -0.05 0.12 0.00 -0.00 0.00 35 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 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 0.01 -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 -0.01 0.00 0.00 42 1 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.53 0.19 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.25 0.12 0.32 46 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.01 47 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.26 0.31 -0.18 48 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 0.02 49 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.30 -0.42 112 113 114 A A A Frequencies -- 1689.1277 2678.9389 3011.7361 Red. masses -- 1.0773 1.0808 1.0826 Frc consts -- 1.8109 4.5702 5.7855 IR Inten -- 68.0430 4000.4503 27.6585 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 -0.01 -0.03 -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 0.00 -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 0.10 0.40 0.89 9 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.09 10 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.00 -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 -0.01 -0.04 -0.05 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 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 -0.03 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 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 -0.01 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 -0.00 -0.00 0.00 -0.00 26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 29 8 0.00 0.00 -0.00 -0.03 -0.06 -0.03 -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 -0.01 0.00 -0.00 -0.00 36 8 0.00 0.00 0.00 -0.00 0.00 0.01 -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 0.00 0.00 -0.00 0.00 42 1 -0.01 -0.01 0.01 0.32 0.81 0.48 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 -0.07 0.41 0.18 -0.01 0.00 -0.02 0.00 -0.00 0.00 45 1 0.32 -0.15 -0.40 0.00 0.00 -0.01 0.00 0.00 -0.00 46 8 -0.04 0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.36 -0.39 0.24 0.00 -0.00 0.00 -0.00 0.00 0.00 48 8 0.01 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.13 0.22 -0.32 -0.00 -0.00 -0.01 -0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3037.1355 3043.5988 3056.0773 Red. masses -- 1.0677 1.0687 1.0611 Frc consts -- 5.8029 5.8328 5.8392 IR Inten -- 51.9426 44.3431 42.1855 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 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.02 -0.05 4 6 -0.03 -0.01 -0.07 0.00 -0.00 0.00 -0.00 0.01 0.00 5 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.02 -0.04 -0.06 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 0.01 0.02 0.01 0.03 0.06 0.01 0.03 0.06 9 1 -0.01 -0.04 -0.08 -0.00 -0.00 -0.00 0.08 0.37 0.68 10 1 -0.08 -0.01 -0.02 -0.01 -0.00 -0.00 -0.58 -0.09 -0.11 11 1 0.21 0.41 0.79 -0.01 -0.02 -0.05 -0.01 -0.01 -0.03 12 1 0.14 -0.32 -0.01 -0.01 0.03 0.00 0.06 -0.12 -0.00 13 1 -0.02 -0.05 -0.06 -0.02 -0.05 -0.06 0.01 0.01 0.02 14 1 0.03 0.04 -0.07 0.03 0.03 -0.06 0.00 0.00 -0.00 15 1 0.00 0.03 0.04 0.10 0.49 0.79 -0.00 0.00 0.00 16 1 -0.01 -0.00 -0.00 -0.29 -0.05 -0.06 -0.01 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 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 -0.01 -0.00 -0.01 -0.01 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -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 0.01 -0.00 0.00 0.03 -0.00 0.00 -0.06 0.00 -0.01 27 1 -0.00 0.01 0.00 -0.01 0.02 0.00 0.02 -0.06 0.00 28 1 -0.00 -0.00 0.01 -0.01 -0.01 0.02 0.02 0.03 -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 -- 3065.2265 3067.4792 3070.8251 Red. masses -- 1.0382 1.0572 1.0466 Frc consts -- 5.7473 5.8608 5.8148 IR Inten -- 5.2544 36.3763 5.8492 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 -0.01 -0.00 -0.00 0.01 0.00 5 6 0.00 0.00 -0.00 0.03 0.05 -0.00 -0.02 -0.03 0.00 6 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 9 1 0.00 0.00 0.00 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.00 -0.00 -0.00 -0.07 -0.01 -0.01 -0.03 -0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.02 0.04 -0.01 -0.02 -0.04 12 1 -0.00 0.00 -0.00 -0.05 0.12 -0.00 0.04 -0.09 0.00 13 1 -0.00 -0.00 -0.00 -0.14 -0.35 -0.48 0.07 0.18 0.25 14 1 -0.00 -0.00 0.00 -0.21 -0.27 0.51 0.11 0.14 -0.27 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.04 16 1 0.00 0.00 0.00 0.07 0.01 0.01 -0.03 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 -0.04 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 0.03 0.01 0.01 0.08 0.03 0.02 20 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.04 -0.11 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 0.02 -0.03 0.00 -0.00 0.01 0.00 -0.02 0.03 26 1 0.01 -0.00 0.00 0.28 -0.00 0.03 0.56 -0.00 0.07 27 1 -0.00 0.01 -0.00 -0.06 0.18 -0.00 -0.09 0.28 -0.01 28 1 -0.01 -0.01 0.01 -0.13 -0.14 0.24 -0.26 -0.27 0.46 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 -0.01 -0.01 31 6 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.12 -0.29 0.36 0.00 0.00 -0.01 0.00 0.00 -0.00 33 1 -0.10 -0.20 -0.42 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.73 0.13 0.03 -0.01 -0.00 -0.00 -0.01 -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 -0.01 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 0.00 121 122 123 A A A Frequencies -- 3082.4926 3089.4069 3096.0461 Red. masses -- 1.0307 1.0622 1.0657 Frc consts -- 5.7700 5.9733 6.0184 IR Inten -- 0.5995 34.5600 1.3030 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 0.01 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 -0.04 -0.00 0.03 0.04 0.00 -0.02 8 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 9 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.03 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.01 0.01 11 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.03 12 1 -0.00 0.00 -0.00 -0.02 0.03 -0.00 0.04 -0.09 0.00 13 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 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 -0.01 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.01 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 0.50 0.22 0.13 -0.46 -0.20 -0.12 20 1 0.00 -0.00 -0.00 0.00 -0.17 -0.44 -0.00 0.14 0.37 21 6 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.00 0.04 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 24 1 -0.00 -0.00 -0.00 -0.03 -0.12 -0.16 -0.04 -0.14 -0.18 25 1 0.00 -0.00 0.00 0.04 -0.32 0.55 0.05 -0.35 0.60 26 1 0.00 0.00 0.00 -0.12 0.00 -0.02 0.07 -0.00 0.01 27 1 -0.00 0.00 -0.00 0.02 -0.05 0.00 -0.01 0.03 -0.00 28 1 -0.00 -0.00 0.00 0.03 0.03 -0.04 -0.01 -0.01 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 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 33 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 34 1 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.01 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 -0.04 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.28 -0.09 -0.48 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 0.23 0.49 0.30 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.00 -0.45 0.31 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 -- 3097.9137 3102.1796 3112.2251 Red. masses -- 1.0953 1.1026 1.1026 Frc consts -- 6.1933 6.2517 6.2925 IR Inten -- 67.9927 54.2082 48.1754 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 -0.01 -0.00 -0.00 -0.00 3 6 0.05 0.02 0.03 -0.05 -0.03 -0.04 -0.01 -0.01 -0.01 4 6 0.02 -0.06 -0.01 0.01 -0.05 -0.02 0.00 -0.03 -0.02 5 6 -0.01 -0.01 0.01 -0.01 -0.00 0.03 0.00 -0.01 -0.08 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 7 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.02 -0.04 0.00 0.03 0.05 0.00 0.01 0.01 9 1 -0.02 -0.15 -0.26 0.04 0.24 0.44 0.01 0.05 0.10 10 1 -0.57 -0.08 -0.09 0.51 0.07 0.08 0.10 0.01 0.02 11 1 0.04 0.06 0.13 0.06 0.10 0.22 0.06 0.09 0.19 12 1 -0.29 0.63 -0.01 -0.22 0.48 -0.00 -0.11 0.23 -0.00 13 1 0.00 0.00 0.01 -0.04 -0.10 -0.13 0.16 0.39 0.50 14 1 0.07 0.09 -0.17 0.10 0.14 -0.25 -0.21 -0.28 0.49 15 1 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 0.00 0.02 0.03 16 1 -0.01 -0.00 -0.00 0.03 0.00 0.00 -0.22 -0.04 -0.03 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.07 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 20 1 -0.00 0.03 0.07 0.00 0.00 0.01 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 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 25 1 0.01 -0.04 0.06 0.00 -0.00 0.01 0.00 -0.00 0.00 26 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 27 1 -0.01 0.03 -0.00 0.00 -0.01 -0.00 0.02 -0.05 0.00 28 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 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 -0.00 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 -0.00 127 128 129 A A A Frequencies -- 3126.4534 3135.0901 3141.8346 Red. masses -- 1.0951 1.1036 1.0965 Frc consts -- 6.3068 6.3909 6.3773 IR Inten -- 23.8768 17.1041 10.9874 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 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.08 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.01 -0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.01 0.02 9 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.05 0.12 0.15 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.02 -0.03 0.06 -0.00 -0.01 0.01 -0.00 -0.00 0.00 15 1 0.02 0.16 0.26 0.00 0.01 0.02 -0.00 0.00 0.00 16 1 0.90 0.14 0.13 0.07 0.01 0.01 -0.01 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.06 -0.02 0.03 0.02 0.00 -0.01 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.03 -0.01 -0.01 0.37 0.16 0.08 0.14 0.06 0.03 20 1 0.00 -0.01 -0.02 -0.02 0.15 0.39 -0.01 0.08 0.20 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 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 0.01 0.03 24 1 0.00 0.00 0.00 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 26 1 -0.04 0.00 -0.00 0.57 -0.01 0.08 -0.15 0.00 -0.02 27 1 0.01 -0.02 -0.00 -0.03 0.04 0.01 0.00 0.01 -0.00 28 1 -0.02 -0.03 0.05 0.23 0.25 -0.42 -0.06 -0.07 0.12 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 0.01 0.02 -0.00 -0.01 -0.03 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.05 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.11 0.33 -0.42 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.18 0.39 34 1 0.00 0.00 0.00 0.01 0.00 0.00 0.61 0.10 0.03 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 -0.00 130 131 132 A A A Frequencies -- 3142.2922 3173.3951 3177.0577 Red. masses -- 1.1023 1.0948 1.1044 Frc consts -- 6.4127 6.4958 6.5682 IR Inten -- 17.8812 1.1144 3.7851 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 -0.03 -0.03 -0.05 0.00 0.00 0.01 -0.00 -0.00 -0.00 8 1 0.00 0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 10 1 0.01 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 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.04 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 18 6 0.00 -0.00 -0.00 0.01 -0.02 -0.06 -0.00 0.01 0.02 19 1 0.40 0.17 0.09 -0.05 -0.02 -0.01 0.02 0.01 0.01 20 1 -0.02 0.21 0.55 0.00 -0.03 -0.08 -0.00 0.02 0.04 21 6 0.00 0.01 0.01 0.01 0.02 0.04 -0.00 -0.01 -0.02 22 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 23 1 -0.00 0.01 0.01 -0.10 0.30 0.71 0.03 -0.10 -0.24 24 1 -0.02 -0.09 -0.10 -0.07 -0.31 -0.34 0.04 0.15 0.17 25 1 -0.00 0.01 -0.02 -0.01 0.09 -0.14 0.00 -0.04 0.06 26 1 -0.37 0.01 -0.05 0.02 0.00 0.00 0.04 0.00 0.01 27 1 0.00 0.02 -0.00 0.01 -0.05 -0.00 0.05 -0.15 0.00 28 1 -0.17 -0.19 0.31 0.00 0.01 -0.01 -0.02 -0.02 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 -0.00 -0.00 -0.00 -0.06 -0.11 -0.01 -0.06 -0.13 31 6 0.02 0.02 -0.00 0.00 0.00 -0.03 -0.00 0.00 -0.09 32 1 -0.04 -0.12 0.16 -0.05 -0.14 0.17 -0.14 -0.37 0.45 33 1 -0.03 -0.07 -0.14 0.05 0.11 0.21 0.14 0.29 0.59 34 1 -0.23 -0.04 -0.01 -0.00 0.00 -0.01 0.05 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 0.00 -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 0.00 133 134 135 A A A Frequencies -- 3177.1972 3187.6661 3188.1899 Red. masses -- 1.0973 1.0951 1.1063 Frc consts -- 6.5260 6.5562 6.6255 IR Inten -- 11.2145 4.0875 0.7174 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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.01 0.02 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 0.00 0.00 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 0.01 0.04 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.01 -0.01 0.01 -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 0.03 -0.08 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.00 19 1 -0.01 -0.00 -0.00 0.07 0.03 0.02 0.00 0.00 0.00 20 1 0.00 -0.01 -0.03 -0.00 0.04 0.09 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.06 -0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.00 0.00 0.01 -0.07 0.22 0.50 -0.00 0.00 0.00 24 1 0.01 0.03 0.03 0.12 0.52 0.57 0.00 0.00 0.00 25 1 0.00 -0.01 0.01 0.01 -0.12 0.18 0.00 -0.00 0.00 26 1 -0.25 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 27 1 -0.28 0.87 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 28 1 0.11 0.09 -0.18 -0.00 -0.00 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 -0.00 -0.01 -0.02 -0.00 -0.05 -0.11 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.03 -0.07 0.09 0.01 0.03 -0.03 -0.00 0.00 -0.00 33 1 0.03 0.05 0.11 -0.02 -0.03 -0.06 0.00 0.00 0.00 34 1 0.01 0.00 -0.00 -0.01 -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 -0.07 -0.06 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.30 0.08 0.50 40 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.29 0.59 0.37 41 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.21 -0.16 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 -- 3198.1996 3217.8414 3687.0598 Red. masses -- 1.1070 1.0901 1.0584 Frc consts -- 6.6711 6.6503 8.4770 IR Inten -- 0.1033 0.8712 408.9952 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 -0.01 -0.01 -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 0.01 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 -0.04 -0.08 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.05 0.12 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.04 0.04 -0.00 0.00 0.00 25 1 0.00 0.00 -0.00 0.00 -0.03 0.04 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 -0.01 0.00 -0.00 0.00 0.00 28 1 0.00 0.00 -0.00 -0.01 -0.02 0.02 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 0.03 0.42 0.87 0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 -0.02 -0.06 0.07 -0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.02 0.06 0.12 -0.00 -0.00 -0.00 34 1 0.00 0.00 0.00 0.03 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 -0.03 -0.06 0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 39 1 0.29 -0.10 -0.49 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.06 0.13 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.01 0.65 -0.45 -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 0.01 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.32 -0.28 0.85 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 -0.01 0.00 0.01 47 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 -0.02 -0.22 48 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.05 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.13 -0.13 139 140 141 A A A Frequencies -- 3742.3521 3830.3668 3836.0306 Red. masses -- 1.0547 1.0694 1.0725 Frc consts -- 8.7030 9.2447 9.2988 IR Inten -- 402.8206 313.8083 242.5061 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 0.00 0.00 0.00 0.01 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 0.08 -0.07 0.22 0.06 -0.08 0.14 0.00 -0.01 0.00 45 1 -0.12 0.18 -0.21 0.19 -0.27 0.26 -0.38 0.55 -0.53 46 8 0.03 -0.02 -0.04 -0.01 0.02 -0.02 0.02 -0.03 0.05 47 1 -0.41 0.08 0.82 -0.03 0.01 0.04 0.15 -0.05 -0.24 48 8 -0.01 0.00 -0.01 -0.01 -0.04 -0.04 -0.00 -0.02 -0.02 49 1 -0.00 0.03 0.01 0.06 0.73 0.51 0.03 0.34 0.24 ------------------- - 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 -- 5853.419118705.92818********** X 0.99986 -0.01626 -0.00346 Y 0.01613 0.99919 -0.03690 Z 0.00405 0.03684 0.99931 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01480 0.00995 0.00770 Rotational constants (GHZ): 0.30832 0.20730 0.16037 2 imaginary frequencies ignored. Zero-point vibrational energy 1109518.7 (Joules/Mol) 265.18133 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.07 46.92 54.07 61.74 71.72 (Kelvin) 95.35 100.03 110.74 117.14 119.48 157.42 170.47 237.73 240.07 270.40 294.25 300.13 318.75 329.49 332.90 382.92 426.82 458.48 467.90 474.66 476.17 482.64 489.42 517.39 522.16 532.39 572.04 613.86 652.84 654.99 716.93 727.93 738.78 746.76 775.01 793.92 842.61 859.65 898.32 913.11 1065.17 1116.49 1118.14 1195.75 1197.75 1235.20 1247.90 1293.34 1325.06 1331.59 1361.66 1387.05 1393.72 1425.24 1426.25 1436.06 1441.96 1456.35 1493.39 1535.57 1569.47 1583.82 1611.46 1623.33 1637.87 1662.97 1699.89 1715.78 1721.45 1732.55 1763.09 1780.40 1819.36 1835.39 1852.94 1876.79 1903.78 1920.64 1926.49 1936.46 1961.72 1965.11 1972.12 1985.43 1990.54 2005.88 2016.27 2021.84 2059.64 2066.79 2086.63 2089.23 2092.75 2106.08 2137.52 2141.04 2144.98 2150.12 2157.27 2174.58 2182.04 2193.59 2322.24 2386.14 2430.28 3854.40 4333.22 4369.76 4379.06 4397.01 4410.18 4413.42 4418.23 4435.02 4444.97 4454.52 4457.21 4463.34 4477.80 4498.27 4510.70 4520.40 4521.06 4565.81 4571.08 4571.28 4586.34 4587.09 4601.50 4629.76 5304.86 5384.41 5511.04 5519.19 Zero-point correction= 0.422593 (Hartree/Particle) Thermal correction to Energy= 0.448285 Thermal correction to Enthalpy= 0.449230 Thermal correction to Gibbs Free Energy= 0.365870 Sum of electronic and zero-point Energies= -1747.104177 Sum of electronic and thermal Energies= -1747.078485 Sum of electronic and thermal Enthalpies= -1747.077540 Sum of electronic and thermal Free Energies= -1747.160900 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 281.303 94.636 175.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.296 Rotational 0.889 2.981 34.705 Vibrational 279.526 88.675 97.445 Vibration 1 0.593 1.985 6.299 Vibration 2 0.594 1.983 5.664 Vibration 3 0.594 1.982 5.383 Vibration 4 0.595 1.980 5.120 Vibration 5 0.595 1.978 4.823 Vibration 6 0.598 1.970 4.261 Vibration 7 0.598 1.969 4.167 Vibration 8 0.599 1.965 3.967 Vibration 9 0.600 1.962 3.856 Vibration 10 0.600 1.961 3.818 Vibration 11 0.606 1.942 3.279 Vibration 12 0.609 1.934 3.125 Vibration 13 0.624 1.885 2.489 Vibration 14 0.624 1.883 2.471 Vibration 15 0.633 1.856 2.248 Vibration 16 0.640 1.833 2.092 Vibration 17 0.642 1.828 2.056 Vibration 18 0.648 1.808 1.946 Vibration 19 0.652 1.797 1.887 Vibration 20 0.653 1.793 1.868 Vibration 21 0.672 1.735 1.621 Vibration 22 0.690 1.680 1.436 Vibration 23 0.705 1.638 1.317 Vibration 24 0.709 1.625 1.284 Vibration 25 0.713 1.616 1.261 Vibration 26 0.713 1.614 1.255 Vibration 27 0.717 1.605 1.234 Vibration 28 0.720 1.595 1.211 Vibration 29 0.734 1.555 1.124 Vibration 30 0.737 1.549 1.110 Vibration 31 0.742 1.534 1.080 Vibration 32 0.764 1.475 0.972 Vibration 33 0.788 1.412 0.870 Vibration 34 0.812 1.353 0.785 Vibration 35 0.814 1.349 0.780 Vibration 36 0.854 1.254 0.662 Vibration 37 0.861 1.237 0.643 Vibration 38 0.869 1.220 0.625 Vibration 39 0.874 1.208 0.612 Vibration 40 0.894 1.165 0.568 Vibration 41 0.907 1.136 0.540 Vibration 42 0.943 1.062 0.475 Vibration 43 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.514905-168 -168.288273 -387.498069 Total V=0 0.123310D+27 26.090998 60.076744 Vib (Bot) 0.252452-183 -183.597822 -422.749608 Vib (Bot) 1 0.874570D+01 0.941795 2.168563 Vib (Bot) 2 0.634752D+01 0.802604 1.848065 Vib (Bot) 3 0.550638D+01 0.740866 1.705907 Vib (Bot) 4 0.482021D+01 0.683066 1.572818 Vib (Bot) 5 0.414692D+01 0.617726 1.422367 Vib (Bot) 6 0.311354D+01 0.493254 1.135760 Vib (Bot) 7 0.296682D+01 0.472291 1.087491 Vib (Bot) 8 0.267693D+01 0.427637 0.984672 Vib (Bot) 9 0.252895D+01 0.402940 0.927804 Vib (Bot) 10 0.247867D+01 0.394219 0.907723 Vib (Bot) 11 0.187220D+01 0.272353 0.627117 Vib (Bot) 12 0.172541D+01 0.236893 0.545467 Vib (Bot) 13 0.122153D+01 0.086903 0.200101 Vib (Bot) 14 0.120903D+01 0.082436 0.189816 Vib (Bot) 15 0.106571D+01 0.027640 0.063642 Vib (Bot) 16 0.973268D+00 -0.011768 -0.027096 Vib (Bot) 17 0.952658D+00 -0.021063 -0.048499 Vib (Bot) 18 0.892263D+00 -0.049507 -0.113994 Vib (Bot) 19 0.860438D+00 -0.065280 -0.150313 Vib (Bot) 20 0.850720D+00 -0.070213 -0.161673 Vib (Bot) 21 0.727574D+00 -0.138123 -0.318040 Vib (Bot) 22 0.642280D+00 -0.192276 -0.442731 Vib (Bot) 23 0.590382D+00 -0.228867 -0.526985 Vib (Bot) 24 0.576236D+00 -0.239399 -0.551238 Vib (Bot) 25 0.566397D+00 -0.246879 -0.568460 Vib (Bot) 26 0.564239D+00 -0.248537 -0.572277 Vib (Bot) 27 0.555119D+00 -0.255614 -0.588572 Vib (Bot) 28 0.545810D+00 -0.262959 -0.605485 Vib (Bot) 29 0.509835D+00 -0.292570 -0.673667 Vib (Bot) 30 0.504058D+00 -0.297520 -0.685064 Vib (Bot) 31 0.492004D+00 -0.308031 -0.709269 Vib (Bot) 32 0.449083D+00 -0.347673 -0.800547 Vib (Bot) 33 0.409449D+00 -0.387800 -0.892943 Vib (Bot) 34 0.376786D+00 -0.423905 -0.976077 Vib (Bot) 35 0.375090D+00 -0.425864 -0.980588 Vib (Bot) 36 0.330334D+00 -0.481047 -1.107652 Vib (Bot) 37 0.323135D+00 -0.490617 -1.129686 Vib (Bot) 38 0.316226D+00 -0.500002 -1.151297 Vib (Bot) 39 0.311273D+00 -0.506859 -1.167085 Vib (Bot) 40 0.294499D+00 -0.530916 -1.222480 Vib (Bot) 41 0.283907D+00 -0.546824 -1.259108 Vib (Bot) 42 0.258726D+00 -0.587160 -1.351986 Vib (Bot) 43 0.250557D+00 -0.601093 -1.384067 Vib (V=0) 0.604574D+11 10.781450 24.825205 Vib (V=0) 1 0.925999D+01 0.966610 2.225702 Vib (V=0) 2 0.686718D+01 0.836779 1.926754 Vib (V=0) 3 0.602903D+01 0.780247 1.796586 Vib (V=0) 4 0.534607D+01 0.728035 1.676362 Vib (V=0) 5 0.467696D+01 0.669964 1.542648 Vib (V=0) 6 0.365343D+01 0.562701 1.295667 Vib (V=0) 7 0.350866D+01 0.545141 1.255234 Vib (V=0) 8 0.322323D+01 0.508291 1.170383 Vib (V=0) 9 0.307790D+01 0.488255 1.124248 Vib (V=0) 10 0.302860D+01 0.481242 1.108100 Vib (V=0) 11 0.243782D+01 0.387002 0.891105 Vib (V=0) 12 0.229640D+01 0.361048 0.831343 Vib (V=0) 13 0.181990D+01 0.260047 0.598780 Vib (V=0) 14 0.180834D+01 0.257279 0.592408 Vib (V=0) 15 0.167717D+01 0.224578 0.517111 Vib (V=0) 16 0.159419D+01 0.202540 0.466365 Vib (V=0) 17 0.157590D+01 0.197528 0.454826 Vib (V=0) 18 0.152281D+01 0.182645 0.420555 Vib (V=0) 19 0.149517D+01 0.174689 0.402237 Vib (V=0) 20 0.148677D+01 0.172245 0.396609 Vib (V=0) 21 0.138282D+01 0.140764 0.324122 Vib (V=0) 22 0.131396D+01 0.118581 0.273042 Vib (V=0) 23 0.127366D+01 0.105054 0.241895 Vib (V=0) 24 0.126292D+01 0.101376 0.233427 Vib (V=0) 25 0.125552D+01 0.098823 0.227547 Vib (V=0) 26 0.125390D+01 0.098263 0.226259 Vib (V=0) 27 0.124710D+01 0.095901 0.220820 Vib (V=0) 28 0.124021D+01 0.093495 0.215279 Vib (V=0) 29 0.121410D+01 0.084253 0.193999 Vib (V=0) 30 0.120998D+01 0.082779 0.190605 Vib (V=0) 31 0.120148D+01 0.079715 0.183550 Vib (V=0) 32 0.117207D+01 0.068953 0.158770 Vib (V=0) 33 0.114626D+01 0.059282 0.136502 Vib (V=0) 34 0.112607D+01 0.051567 0.118737 Vib (V=0) 35 0.112505D+01 0.051173 0.117831 Vib (V=0) 36 0.109927D+01 0.041103 0.094643 Vib (V=0) 37 0.109533D+01 0.039544 0.091054 Vib (V=0) 38 0.109161D+01 0.038066 0.087651 Vib (V=0) 39 0.108897D+01 0.037018 0.085236 Vib (V=0) 40 0.108028D+01 0.033538 0.077224 Vib (V=0) 41 0.107498D+01 0.031401 0.072303 Vib (V=0) 42 0.106297D+01 0.026522 0.061070 Vib (V=0) 43 0.105927D+01 0.025005 0.057577 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.237925D+09 8.376440 19.287467 Rotational 0.857252D+07 6.933108 15.964072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008705 -0.000007786 0.000000943 2 6 0.000031783 -0.000032621 -0.000008113 3 6 0.000005075 0.000009291 0.000005099 4 6 -0.000001243 -0.000012185 -0.000006385 5 6 -0.000019449 0.000024636 0.000019686 6 6 0.000010493 0.000000261 0.000001232 7 6 0.000019003 0.000013165 -0.000006594 8 1 0.000018164 0.000029462 0.000068378 9 1 -0.000010608 -0.000049778 -0.000060162 10 1 0.000058082 -0.000002766 0.000004332 11 1 0.000015239 0.000024827 0.000061473 12 1 -0.000005402 -0.000028739 -0.000001379 13 1 -0.000031595 -0.000037801 -0.000050464 14 1 -0.000037753 -0.000003831 0.000043296 15 1 0.000015041 0.000054714 0.000069799 16 1 -0.000028147 -0.000008863 0.000011093 17 6 0.000015856 -0.000043814 0.000009033 18 6 0.000044845 -0.000023212 0.000107137 19 1 0.000060197 0.000026901 0.000000801 20 1 0.000030346 -0.000043669 -0.000066600 21 6 -0.000013346 -0.000196405 -0.000011385 22 6 -0.000099829 0.000040114 -0.000052019 23 1 0.000055831 0.000061727 0.000142429 24 1 0.000067181 0.000153786 0.000116994 25 1 -0.000013223 0.000017937 -0.000187882 26 1 -0.000066991 -0.000000505 0.000012391 27 1 0.000009991 0.000002644 -0.000005331 28 1 0.000015624 0.000041434 -0.000041533 29 8 0.000109168 0.000067331 -0.000076975 30 1 -0.000075110 -0.000080929 -0.000130935 31 6 0.000058610 -0.000001263 0.000022922 32 1 -0.000011709 0.000038252 -0.000058360 33 1 0.000007770 0.000052254 0.000116651 34 1 -0.000205121 -0.000066769 0.000084106 35 16 -0.000051126 0.000070099 -0.000093306 36 8 0.000058890 0.000150729 0.000009198 37 8 -0.000003181 -0.000209786 0.000103544 38 6 0.000000995 -0.000040653 -0.000001197 39 1 -0.000068467 -0.000002527 0.000051903 40 1 -0.000019006 -0.000054713 -0.000028887 41 1 -0.000013810 0.000073750 -0.000058629 42 1 -0.000011423 -0.000033934 -0.000027499 43 17 0.000023912 0.000011788 -0.000034977 44 1 -0.000018339 0.000027777 -0.000078363 45 1 -0.000086180 0.000165955 -0.000177081 46 8 0.000192661 -0.000165022 -0.000000475 47 1 -0.000060418 0.000008403 0.000155790 48 8 0.000021235 -0.000055901 0.000027151 49 1 0.000014189 0.000036237 0.000019148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209786 RMS 0.000067194 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.836953D+01 0.212732D+02 0.709598D+02 x -0.477962D+01 -0.121486D+02 -0.405233D+02 y -0.686771D+01 -0.174560D+02 -0.582269D+02 z -0.196864D+00 -0.500379D+00 -0.166909D+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 0.282169D+03 0.418132D+02 0.465234D+02 aniso 0.343588D+02 0.509145D+01 0.566500D+01 xx 0.291400D+03 0.431811D+02 0.480454D+02 yx -0.892427D+01 -0.132244D+01 -0.147141D+01 yy 0.290392D+03 0.430316D+02 0.478791D+02 zx 0.523475D+01 0.775709D+00 0.863093D+00 zy -0.759931D+01 -0.112610D+01 -0.125296D+01 zz 0.264716D+03 0.392269D+02 0.436458D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -2.14549474 1.55550720 1.98093410 6 -4.19090068 2.48359717 3.85078643 6 -6.34137277 3.85308308 2.54478571 6 -7.56659854 2.04409133 0.64334239 6 -5.65491651 0.88467304 -1.19199198 6 -3.37775637 -0.31451295 0.13662063 6 -2.70297790 3.80218761 5.92316648 1 -5.00012678 0.77635392 4.70582238 1 -5.65059878 5.55160116 1.59522322 1 -7.73500091 4.46959740 3.93476611 1 -8.49874313 0.52848954 1.69821824 1 -9.04007033 3.02020498 -0.41688138 1 -4.99338842 2.32439731 -2.51189046 1 -6.58454753 -0.55731267 -2.33539567 1 -3.99653783 -1.98426071 1.18800369 1 -2.00769307 -0.95085861 -1.26465694 6 -0.85745725 3.70058355 0.52845464 6 -0.32851440 0.24527979 3.77123319 1 -3.80992941 4.09638462 7.63530937 1 -2.00162490 5.63908121 5.31880518 6 -0.51372946 2.03436762 6.57986122 6 2.12983542 0.97424784 4.28857916 1 -0.84136173 -1.66346725 4.31462502 1 -0.94325517 0.54977178 7.92630055 1 1.10495831 3.07702904 7.32310079 1 0.67522972 2.95061307 -0.62624681 1 -2.17456619 4.61659625 -0.75050346 1 -0.08122312 5.16255923 1.75340405 8 3.36988254 -1.37627104 -0.63886000 1 2.81913148 2.71965411 3.47023806 6 3.98345290 -0.61736181 5.64612905 1 5.15424231 0.49757212 6.91593989 1 3.09108187 -2.17478268 6.64643318 1 5.21033369 -1.41113217 4.18700865 16 2.95886814 -4.26069471 -0.94942002 8 2.58317782 -5.22499609 1.54886797 8 1.02428816 -4.74243253 -2.79241129 6 5.85754020 -5.33982412 -2.16299124 1 5.69517326 -7.36923120 -2.44015614 1 6.19537447 -4.39195298 -3.95584322 1 7.33867410 -4.90318577 -0.80991228 1 3.61457474 -0.40700626 -2.29115877 17 4.22877673 1.61940174 -5.14414569 1 0.96489216 -0.67861196 -6.77498165 1 -0.04038693 3.84805511 -5.53040848 8 -1.79336362 3.73609119 -6.00665380 1 -2.00414023 1.94082497 -6.27186110 8 -0.65781238 -1.51724490 -6.91306108 1 -0.58217440 -2.74385690 -5.57007062 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.836953D+01 0.212732D+02 0.709598D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.836953D+01 0.212732D+02 0.709598D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.282169D+03 0.418132D+02 0.465234D+02 aniso 0.343588D+02 0.509145D+01 0.566500D+01 xx 0.296317D+03 0.439097D+02 0.488562D+02 yx -0.131830D+02 -0.195352D+01 -0.217359D+01 yy 0.268001D+03 0.397136D+02 0.441874D+02 zx 0.407885D+01 0.604423D+00 0.672511D+00 zy 0.161835D+01 0.239815D+00 0.266830D+00 zz 0.282190D+03 0.418162D+02 0.465268D+02 ---------------------------------------------------------------------- WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g16-a03/l9999.exe at Wed Sep 20 20:18:19 2017. Job cpu time: 72 days 10 hours 49 minutes 11.5 seconds. Elapsed time: 1 days 7 hours 28 minutes 10.1 seconds. File lengths (MBytes): RWF= 5177 Int= 0 D2E= 0 Chk= 138 Scr= 1