Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10019946/Gau-236925.inp" -scrdir="/home/rzepa/ax3-run/10019946/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 236926. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 8-Aug-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.16862.ax4-login/rwf ---------------------------------------------------------------------- # freq wb97xd/gen scrf=(cpcm,solvent=methanol) geom=connectivity integ ral=(acc2e=12,grid=ultrafine) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=2101,71=2,72=3,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=3,87=12,98=1/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,87=12/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,87=12/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.744 0.59688 0.76829 C 1.47545 2.00998 1.21299 H 2.02149 2.71821 0.59349 H 1.91026 2.05245 2.21439 C 0.02537 2.45549 1.2601 H -0.61639 1.63876 1.60426 C -1.4831 2.2416 -0.62218 H -2.15638 1.9026 0.17337 C -1.08748 1.02589 -1.46373 H -0.43764 1.35837 -2.2776 C -0.33963 -0.08579 -0.70286 C -0.35369 -1.38827 -1.48696 H -0.34217 -1.17971 -2.55659 C 0.92391 -2.10325 -1.11598 H 1.21324 -2.86562 -1.82977 C 1.93357 -0.97866 -1.09338 H 2.15795 -0.69384 -2.11812 C 3.16929 -1.06143 -0.22469 H 4.06057 -1.21422 -0.82356 H 3.08348 -1.88008 0.48601 C 3.20469 0.24767 0.54076 H 3.71892 0.16314 1.4919 O 1.14433 0.20366 -0.56058 H -0.70738 -0.22499 0.3122 H 1.32922 -0.11952 1.48008 O -0.32357 2.82041 -0.06634 C -2.18241 3.2927 -1.46031 H -3.08136 2.88656 -1.91859 H -2.45816 4.13745 -0.83073 H -1.51884 3.64922 -2.25 C -0.16879 3.64573 2.18165 H -1.20328 3.98421 2.13629 H 0.06438 3.37809 3.2123 H 0.48031 4.46814 1.87783 O -2.22688 0.45 -2.0536 H -2.80128 0.11571 -1.34053 Cl 4.08038 1.50481 -0.40063 H -1.2491 -1.95826 -1.26266 Br 0.71578 -3.03515 0.5951 Br -3.65156 -0.82435 0.63686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744001 0.596880 0.768293 2 6 0 1.475447 2.009985 1.212988 3 1 0 2.021493 2.718213 0.593490 4 1 0 1.910260 2.052454 2.214386 5 6 0 0.025372 2.455488 1.260102 6 1 0 -0.616386 1.638756 1.604262 7 6 0 -1.483099 2.241602 -0.622184 8 1 0 -2.156384 1.902599 0.173369 9 6 0 -1.087479 1.025886 -1.463725 10 1 0 -0.437643 1.358367 -2.277600 11 6 0 -0.339634 -0.085792 -0.702864 12 6 0 -0.353690 -1.388266 -1.486959 13 1 0 -0.342167 -1.179708 -2.556587 14 6 0 0.923910 -2.103252 -1.115982 15 1 0 1.213236 -2.865618 -1.829773 16 6 0 1.933565 -0.978656 -1.093382 17 1 0 2.157947 -0.693836 -2.118121 18 6 0 3.169291 -1.061426 -0.224687 19 1 0 4.060567 -1.214224 -0.823562 20 1 0 3.083476 -1.880078 0.486009 21 6 0 3.204690 0.247673 0.540764 22 1 0 3.718916 0.163141 1.491898 23 8 0 1.144334 0.203663 -0.560584 24 1 0 -0.707382 -0.224986 0.312195 25 1 0 1.329222 -0.119517 1.480080 26 8 0 -0.323573 2.820407 -0.066340 27 6 0 -2.182412 3.292701 -1.460311 28 1 0 -3.081358 2.886555 -1.918593 29 1 0 -2.458159 4.137445 -0.830733 30 1 0 -1.518840 3.649224 -2.249999 31 6 0 -0.168786 3.645731 2.181652 32 1 0 -1.203275 3.984213 2.136291 33 1 0 0.064377 3.378088 3.212300 34 1 0 0.480310 4.468143 1.877830 35 8 0 -2.226884 0.449995 -2.053595 36 1 0 -2.801280 0.115713 -1.340533 37 17 0 4.080377 1.504812 -0.400628 38 1 0 -1.249098 -1.958260 -1.262658 39 35 0 0.715780 -3.035148 0.595102 40 35 0 -3.651560 -0.824348 0.636859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505570 0.000000 3 H 2.146535 1.087902 0.000000 4 H 2.058524 1.092549 1.755822 0.000000 5 C 2.578757 1.517699 2.120824 2.150790 0.000000 6 H 2.712153 2.160248 3.024119 2.631984 1.094235 7 C 3.879782 3.489197 3.739945 4.426826 2.421618 8 H 4.155940 3.779224 4.277427 4.552560 2.499347 9 C 3.630872 3.834297 4.094119 4.854769 3.271304 10 H 3.823205 4.033451 4.017423 5.115891 3.732746 11 C 2.640432 3.370058 3.888174 4.259632 3.231806 12 C 3.664324 4.709943 5.180051 5.537507 4.739671 13 H 4.308502 5.261897 5.541089 6.187284 5.283640 14 C 3.393192 4.758888 5.231970 5.416099 5.218741 15 H 4.361256 5.753143 6.140411 6.405349 6.266779 16 C 2.446238 3.802787 4.064494 4.486591 4.579676 17 H 3.188838 4.344277 4.360451 5.135570 5.087092 18 C 2.401549 3.790723 4.033922 4.150962 4.945453 19 H 3.343737 4.607158 4.650798 4.952185 5.838770 20 H 2.830053 4.271633 4.720555 4.452924 5.361749 21 C 1.518989 2.558888 2.739763 2.780970 3.936998 22 H 2.147562 2.919208 3.196369 2.713435 4.353258 23 O 1.510011 2.553036 2.902457 3.421276 3.104463 24 H 2.625408 3.251348 4.023469 3.956907 2.936051 25 H 1.091745 2.151162 3.052539 2.365221 2.894662 26 O 3.148896 2.351582 2.438269 3.283515 1.419287 27 C 5.258407 4.708696 4.713911 5.638402 3.602205 28 H 5.978801 5.598182 5.690166 6.534026 4.465612 29 H 5.722817 4.916924 4.910185 5.718656 3.656295 30 H 5.391940 4.862627 4.635318 5.851422 4.016268 31 C 3.866760 2.513459 2.860047 2.619549 1.517771 32 H 4.693813 3.453349 3.792377 3.664955 2.148088 33 H 4.065640 2.803582 3.335252 2.482020 2.159581 34 H 4.220742 2.734018 2.662147 2.827292 2.153912 35 O 4.873659 5.177971 5.495505 6.156257 4.480541 36 H 5.033711 5.329083 5.811419 6.211845 4.497534 37 Cl 2.765749 3.105578 2.588362 3.442037 4.483846 38 H 4.428560 5.412849 6.000954 6.177152 5.241160 39 Br 3.778738 5.139284 5.899665 5.471065 5.573686 40 Br 5.581151 5.886558 6.688434 6.457432 4.966446 6 7 8 9 10 6 H 0.000000 7 C 2.464077 0.000000 8 H 2.118646 1.095965 0.000000 9 C 3.163871 1.530579 2.142723 0.000000 10 H 3.896077 2.147902 3.042615 1.093263 0.000000 11 C 2.893698 2.594376 2.832325 1.540782 2.138924 12 C 4.334457 3.898633 4.103192 2.523314 2.859398 13 H 5.033051 4.092555 4.499407 2.571864 2.555147 14 C 4.875947 4.991521 5.215120 3.736056 3.896920 15 H 5.952268 5.900186 6.172747 4.535536 4.557192 16 C 4.542068 4.718653 5.160811 3.644455 3.533649 17 H 5.195579 4.910381 5.532256 3.730746 3.312712 18 C 4.996738 5.719504 6.107922 4.900222 4.804146 19 H 5.992305 6.535711 7.025592 5.650688 5.382039 20 H 5.227013 6.250596 6.470125 5.444534 5.524793 21 C 4.203185 5.225281 5.622711 4.800657 4.737447 22 H 4.580929 5.987512 6.267646 5.708018 5.737130 23 O 3.137863 3.325717 3.784152 2.544151 2.604637 24 H 2.269637 2.749338 2.577886 2.205232 3.047426 25 H 2.625326 4.231258 4.236260 3.977233 4.407506 26 O 2.067111 1.410134 2.063741 2.399280 2.653346 27 C 3.818322 1.515356 2.145221 2.517407 2.730170 28 H 4.477008 2.156635 2.489990 2.764877 3.074650 29 H 3.945222 2.142068 2.468568 3.458503 3.728161 30 H 4.439790 2.152315 3.054484 2.772400 2.533333 31 C 2.135807 3.400073 3.319978 4.582178 5.018889 32 H 2.475613 3.274779 3.015725 4.661032 5.192658 33 H 2.464650 4.288304 4.042765 5.359556 5.871141 34 H 3.046804 3.881048 4.054548 5.047087 5.270763 35 O 4.169745 2.410811 2.659774 1.406357 2.019084 36 H 3.970546 2.602505 2.429146 1.944404 2.830029 37 Cl 5.108533 5.616423 6.275739 5.297762 4.894586 38 H 4.643068 4.254857 4.218006 2.995276 3.562103 39 Br 4.963713 5.844736 5.727873 4.897194 5.374549 40 Br 4.026789 3.960740 3.144299 3.796094 4.856704 11 12 13 14 15 11 C 0.000000 12 C 1.520342 0.000000 13 H 2.152428 1.089832 0.000000 14 C 2.416062 1.510328 2.128668 0.000000 15 H 3.377686 2.180676 2.406206 1.083702 0.000000 16 C 2.473286 2.356739 2.712996 1.511499 2.149830 17 H 2.934379 2.681216 2.584356 2.124520 2.385846 18 C 3.673291 3.756534 4.216881 2.630883 3.107662 19 H 4.544194 4.467220 4.731663 3.273301 3.441926 20 H 4.043583 3.993569 4.634969 2.698130 3.135591 21 C 3.770947 4.410218 4.920487 3.670642 4.390662 22 H 4.620690 5.278880 5.889471 4.444056 5.146388 23 O 1.518614 2.374128 2.847355 2.383046 3.322059 24 H 1.088558 2.171468 3.045453 2.868569 3.905091 25 H 2.747992 3.639401 4.495801 3.292267 4.302284 26 O 2.975132 4.442071 4.711963 5.186558 6.148362 27 C 3.922215 5.025573 4.958908 6.235712 7.042146 28 H 4.222546 5.089261 4.944158 6.448607 7.179061 29 H 4.726545 5.949194 5.977300 7.103947 7.969951 30 H 4.211235 5.226482 4.979673 6.351693 7.077005 31 C 4.719522 6.231695 6.765045 6.717081 7.771691 32 H 5.037025 6.535539 7.030696 7.222148 8.275831 33 H 5.243110 6.706411 7.363344 7.036896 8.107172 34 H 5.298171 6.805504 7.227637 7.234841 8.250306 35 O 2.381859 2.684983 2.541868 4.162414 4.783076 36 H 2.550868 2.876472 3.033833 4.341805 5.024344 37 Cl 4.707214 5.404717 5.604793 4.846972 5.418820 38 H 2.155604 1.084878 1.761511 2.182774 2.684773 39 Br 3.390769 2.861986 3.807237 1.959479 2.481173 40 Br 3.648174 3.962897 4.612641 5.063889 5.823856 16 17 18 19 20 16 C 0.000000 17 H 1.086996 0.000000 18 C 1.512779 2.177850 0.000000 19 H 2.156950 2.359375 1.084607 0.000000 20 H 2.151588 3.007535 1.087494 1.764382 0.000000 21 C 2.406257 3.008618 1.516875 2.175099 2.131904 22 H 3.342881 4.025329 2.179063 2.715735 2.364390 23 O 1.518103 2.063695 2.411167 3.253302 3.032755 24 H 3.085169 3.786339 4.002058 5.000187 4.140066 25 H 2.779579 3.736800 2.679417 3.737030 2.676782 26 O 4.536779 4.766304 5.224347 6.006023 5.831606 27 C 5.943096 5.929916 7.008988 7.726099 7.633831 28 H 6.385161 6.348963 7.584622 8.307983 8.155249 29 H 6.747645 6.804930 7.685294 8.434109 8.285778 30 H 5.888475 5.691953 6.947711 7.537747 7.696768 31 C 6.044062 6.537092 6.252244 7.109001 6.632268 32 H 6.700793 7.161144 7.081809 7.968219 7.449132 33 H 6.404216 7.026876 6.415813 7.303906 6.648002 34 H 6.372415 6.740038 6.498256 7.239133 7.000968 35 O 4.502487 4.532026 5.894744 6.619263 6.330778 36 H 4.865952 5.084677 6.186961 7.008633 6.476866 37 Cl 3.355044 3.388152 2.728848 2.751803 3.638326 38 H 3.334310 3.733435 4.626430 5.379492 4.672809 39 Br 2.926284 3.863051 3.253821 4.063985 2.636678 40 Br 5.849031 6.430966 6.879133 7.858864 6.818947 21 22 23 24 25 21 C 0.000000 22 H 1.084541 0.000000 23 O 2.336658 3.292840 0.000000 24 H 3.947146 4.597223 2.091491 0.000000 25 H 2.129442 2.406382 2.074353 2.350071 0.000000 26 O 4.408648 5.082409 3.040786 3.092736 3.710296 27 C 6.503642 7.303106 4.628056 4.206140 5.711454 28 H 7.247519 8.080356 5.186383 4.504871 6.327769 29 H 7.005654 7.703633 5.340934 4.837593 6.148645 30 H 6.455280 7.320427 4.671029 4.715168 6.019000 31 C 5.061586 5.264829 4.592600 4.332136 4.112581 32 H 5.994797 6.264487 5.203553 4.614173 4.866698 33 H 5.176695 5.162492 5.047567 4.689175 4.102884 34 H 5.198303 5.400977 4.957074 5.087955 4.682465 35 O 6.022759 6.928589 3.695250 2.891617 5.045502 36 H 6.295107 7.108999 4.022925 2.689237 5.007219 37 Cl 1.798178 2.347848 3.215420 5.140326 3.707339 38 H 5.287220 6.063752 3.300808 2.403717 4.189430 39 Br 4.120017 4.477960 3.465424 3.162663 3.108119 40 Br 6.940218 7.485328 5.048889 3.022057 5.100588 26 27 28 29 30 26 O 0.000000 27 C 2.370970 0.000000 28 H 3.322739 1.087695 0.000000 29 H 2.622088 1.089035 1.771029 0.000000 30 H 2.623732 1.091349 1.770016 1.770592 0.000000 31 C 2.399706 4.176507 5.086397 3.815426 4.632730 32 H 2.641951 3.791101 4.601536 3.225127 4.410367 33 H 3.348282 5.185426 6.038486 4.825549 5.693575 34 H 2.672276 4.428875 5.440563 4.010022 4.658991 35 O 3.631890 2.904297 2.585571 3.891808 3.282524 36 H 3.883036 3.238919 2.844321 4.068410 3.867490 37 Cl 4.608396 6.598636 7.450093 7.061742 6.274544 38 H 5.012328 5.336922 5.221078 6.229447 5.700130 39 Br 5.983752 7.257128 7.470173 7.972013 7.600589 40 Br 4.985401 4.848362 4.541615 5.310124 5.735442 31 32 33 34 35 31 C 0.000000 32 H 1.089401 0.000000 33 H 1.090061 1.769781 0.000000 34 H 1.090869 1.770720 1.772577 0.000000 35 O 5.690853 5.576165 6.446181 6.239432 0.000000 36 H 5.638869 5.441251 6.291532 6.330114 0.974747 37 Cl 5.413602 6.363990 5.717575 5.189719 6.605034 38 H 6.665963 6.846016 7.087106 7.358816 2.716862 39 Br 6.923420 7.438378 6.957273 7.615787 5.274570 40 Br 5.873475 5.600416 6.172645 6.828090 3.300332 36 37 38 39 40 36 H 0.000000 37 Cl 7.083094 0.000000 38 H 2.591659 6.413990 0.000000 39 Br 5.103363 5.737877 2.910619 0.000000 40 Br 2.348781 8.141512 3.265845 4.895206 0.000000 Stoichiometry C13H21Br2ClO3 Framework group C1[X(C13H21Br2ClO3)] Deg. of freedom 114 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 -1.744001 0.596880 -0.768293 2 6 0 -1.475447 2.009985 -1.212988 3 1 0 -2.021493 2.718213 -0.593490 4 1 0 -1.910260 2.052454 -2.214386 5 6 0 -0.025372 2.455488 -1.260102 6 1 0 0.616386 1.638756 -1.604262 7 6 0 1.483099 2.241602 0.622184 8 1 0 2.156384 1.902599 -0.173369 9 6 0 1.087479 1.025886 1.463725 10 1 0 0.437643 1.358367 2.277600 11 6 0 0.339634 -0.085792 0.702864 12 6 0 0.353690 -1.388266 1.486959 13 1 0 0.342167 -1.179708 2.556587 14 6 0 -0.923910 -2.103252 1.115982 15 1 0 -1.213236 -2.865618 1.829773 16 6 0 -1.933565 -0.978656 1.093382 17 1 0 -2.157947 -0.693836 2.118121 18 6 0 -3.169291 -1.061426 0.224687 19 1 0 -4.060567 -1.214224 0.823562 20 1 0 -3.083476 -1.880078 -0.486009 21 6 0 -3.204690 0.247673 -0.540764 22 1 0 -3.718916 0.163141 -1.491898 23 8 0 -1.144334 0.203663 0.560584 24 1 0 0.707382 -0.224986 -0.312195 25 1 0 -1.329222 -0.119517 -1.480080 26 8 0 0.323573 2.820407 0.066340 27 6 0 2.182412 3.292701 1.460311 28 1 0 3.081358 2.886555 1.918593 29 1 0 2.458159 4.137445 0.830733 30 1 0 1.518840 3.649224 2.249999 31 6 0 0.168786 3.645731 -2.181652 32 1 0 1.203275 3.984213 -2.136291 33 1 0 -0.064377 3.378088 -3.212300 34 1 0 -0.480310 4.468143 -1.877830 35 8 0 2.226884 0.449995 2.053595 36 1 0 2.801280 0.115713 1.340533 37 17 0 -4.080377 1.504812 0.400628 38 1 0 1.249098 -1.958260 1.262658 39 35 0 -0.715780 -3.035148 -0.595102 40 35 0 3.651560 -0.824348 -0.636859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383814 0.1834104 0.1253931 General basis read from cards: (5D, 7F) There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1123 symmetry adapted basis functions of A symmetry. 1123 basis functions, 1684 primitive gaussians, 1263 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2788.7080843756 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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 = 2788.6649724814 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1123 RedAO= T EigKep= 1.15D-06 NBF= 1123 NBsUse= 1118 1.00D-06 EigRej= 9.38D-07 NBFU= 1118 ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+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= 21967308. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2706. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2280 861. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2706. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1869 398. Error on total polarization charges = 0.02483 SCF Done: E(RwB97XD) = -6342.42165436 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1118 NBasis= 1123 NAE= 105 NBE= 105 NFC= 0 NFV= 0 NROrb= 1118 NOA= 105 NOB= 105 NVA= 1013 NVB= 1013 **** Warning!!: The largest alpha MO coefficient is 0.12602249D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-13 1.00D-09 XBig12= 9.20D+01 1.90D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-13 1.00D-09 XBig12= 7.95D+00 5.79D-01. 120 vectors produced by pass 2 Test12= 1.06D-13 1.00D-09 XBig12= 3.37D-01 1.56D-01. 120 vectors produced by pass 3 Test12= 1.06D-13 1.00D-09 XBig12= 8.57D-03 2.40D-02. 120 vectors produced by pass 4 Test12= 1.06D-13 1.00D-09 XBig12= 1.19D-04 1.35D-03. 120 vectors produced by pass 5 Test12= 1.06D-13 1.00D-09 XBig12= 1.20D-06 6.85D-05. 120 vectors produced by pass 6 Test12= 1.06D-13 1.00D-09 XBig12= 1.03D-08 7.70D-06. 66 vectors produced by pass 7 Test12= 1.06D-13 1.00D-09 XBig12= 7.87D-11 5.99D-07. 3 vectors produced by pass 8 Test12= 1.06D-13 1.00D-09 XBig12= 5.53D-13 4.00D-08. 3 vectors produced by pass 9 Test12= 1.06D-13 1.00D-09 XBig12= 3.70D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 912 with 123 vectors. Isotropic polarizability for W= 0.000000 304.70 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.14503-483.04169-101.70765 -62.69209 -62.59009 Alpha occ. eigenvalues -- -56.48344 -56.47990 -56.47984 -56.37901 -56.37888 Alpha occ. eigenvalues -- -56.37886 -19.40041 -19.26333 -19.25820 -10.40589 Alpha occ. eigenvalues -- -10.40530 -10.39338 -10.38703 -10.37949 -10.35655 Alpha occ. eigenvalues -- -10.35276 -10.34320 -10.32700 -10.32132 -10.30834 Alpha occ. eigenvalues -- -10.27669 -10.27240 -9.59335 -8.83207 -8.73046 Alpha occ. eigenvalues -- -7.33976 -7.33114 -7.33107 -6.65348 -6.64223 Alpha occ. eigenvalues -- -6.64206 -6.54473 -6.54431 -6.54429 -2.75730 Alpha occ. eigenvalues -- -2.75410 -2.75397 -2.74487 -2.74487 -2.64972 Alpha occ. eigenvalues -- -2.64960 -2.64958 -2.64924 -2.64924 -1.26142 Alpha occ. eigenvalues -- -1.15911 -1.14138 -1.01261 -0.98689 -0.93768 Alpha occ. eigenvalues -- -0.93116 -0.89569 -0.88574 -0.84873 -0.84377 Alpha occ. eigenvalues -- -0.80543 -0.77645 -0.77093 -0.73877 -0.73594 Alpha occ. eigenvalues -- -0.71794 -0.71032 -0.70039 -0.66666 -0.65135 Alpha occ. eigenvalues -- -0.61158 -0.60619 -0.60080 -0.58498 -0.58071 Alpha occ. eigenvalues -- -0.57201 -0.56174 -0.54295 -0.54019 -0.53126 Alpha occ. eigenvalues -- -0.52314 -0.51739 -0.50670 -0.49979 -0.49595 Alpha occ. eigenvalues -- -0.48496 -0.48406 -0.46930 -0.46547 -0.46336 Alpha occ. eigenvalues -- -0.45591 -0.44754 -0.44712 -0.44063 -0.41757 Alpha occ. eigenvalues -- -0.41407 -0.40697 -0.40281 -0.39569 -0.38505 Alpha occ. eigenvalues -- -0.38329 -0.34435 -0.32351 -0.32063 -0.31983 Alpha virt. eigenvalues -- 0.03416 0.04630 0.05032 0.05638 0.05756 Alpha virt. eigenvalues -- 0.06454 0.07126 0.07383 0.07665 0.07911 Alpha virt. eigenvalues -- 0.08034 0.08755 0.09122 0.09927 0.10141 Alpha virt. eigenvalues -- 0.10438 0.10872 0.10952 0.11247 0.11748 Alpha virt. eigenvalues -- 0.12135 0.12519 0.12774 0.12934 0.13491 Alpha virt. eigenvalues -- 0.13752 0.14082 0.14458 0.14725 0.15252 Alpha virt. eigenvalues -- 0.15520 0.16091 0.16315 0.16565 0.16889 Alpha virt. eigenvalues -- 0.17635 0.17894 0.18028 0.18651 0.18939 Alpha virt. eigenvalues -- 0.19388 0.19601 0.20008 0.20398 0.20778 Alpha virt. eigenvalues -- 0.21443 0.21682 0.22133 0.22379 0.22615 Alpha virt. eigenvalues -- 0.22855 0.23003 0.23371 0.23608 0.23733 Alpha virt. eigenvalues -- 0.23940 0.24352 0.24575 0.24824 0.25266 Alpha virt. eigenvalues -- 0.25491 0.25808 0.26115 0.26362 0.26495 Alpha virt. eigenvalues -- 0.26754 0.27086 0.27335 0.27389 0.27652 Alpha virt. eigenvalues -- 0.27952 0.28409 0.28588 0.28693 0.29086 Alpha virt. eigenvalues -- 0.29246 0.29508 0.29526 0.30087 0.30123 Alpha virt. eigenvalues -- 0.30347 0.30696 0.30947 0.31284 0.31364 Alpha virt. eigenvalues -- 0.31859 0.32075 0.32266 0.32389 0.32584 Alpha virt. eigenvalues -- 0.33068 0.33417 0.33677 0.33750 0.34126 Alpha virt. eigenvalues -- 0.34341 0.34593 0.34840 0.35032 0.35338 Alpha virt. eigenvalues -- 0.35591 0.35780 0.36149 0.36449 0.36677 Alpha virt. eigenvalues -- 0.36830 0.37231 0.37521 0.37705 0.38225 Alpha virt. eigenvalues -- 0.38616 0.38754 0.39050 0.39404 0.39540 Alpha virt. eigenvalues -- 0.39854 0.40281 0.40554 0.40784 0.40930 Alpha virt. eigenvalues -- 0.41198 0.41601 0.41722 0.42059 0.42259 Alpha virt. eigenvalues -- 0.42669 0.42704 0.43163 0.43699 0.43895 Alpha virt. eigenvalues -- 0.44138 0.44510 0.44675 0.45080 0.45253 Alpha virt. eigenvalues -- 0.45509 0.45746 0.46017 0.46450 0.46842 Alpha virt. eigenvalues -- 0.47237 0.47307 0.47718 0.47897 0.48081 Alpha virt. eigenvalues -- 0.48577 0.48853 0.49089 0.49393 0.49516 Alpha virt. eigenvalues -- 0.49946 0.50077 0.50537 0.51026 0.51316 Alpha virt. eigenvalues -- 0.51449 0.51645 0.51968 0.52097 0.52488 Alpha virt. eigenvalues -- 0.52584 0.52849 0.52998 0.53594 0.53723 Alpha virt. eigenvalues -- 0.54003 0.54425 0.54699 0.55176 0.55373 Alpha virt. eigenvalues -- 0.55503 0.56114 0.56261 0.56412 0.56800 Alpha virt. eigenvalues -- 0.57286 0.57918 0.58263 0.58429 0.58546 Alpha virt. eigenvalues -- 0.58796 0.58943 0.59672 0.59809 0.60169 Alpha virt. eigenvalues -- 0.60763 0.60901 0.61269 0.61503 0.61752 Alpha virt. eigenvalues -- 0.61988 0.62218 0.62338 0.62858 0.62907 Alpha virt. eigenvalues -- 0.63376 0.63679 0.64074 0.64293 0.64545 Alpha virt. eigenvalues -- 0.64992 0.65156 0.65343 0.65720 0.65874 Alpha virt. eigenvalues -- 0.66064 0.66651 0.66874 0.67196 0.67492 Alpha virt. eigenvalues -- 0.67619 0.68120 0.68420 0.68883 0.69053 Alpha virt. eigenvalues -- 0.69353 0.69751 0.69890 0.70365 0.70606 Alpha virt. eigenvalues -- 0.71098 0.71540 0.71683 0.71938 0.72239 Alpha virt. eigenvalues -- 0.72491 0.72690 0.73104 0.73357 0.73548 Alpha virt. eigenvalues -- 0.73700 0.74083 0.74599 0.74908 0.75401 Alpha virt. eigenvalues -- 0.75492 0.75872 0.76131 0.76723 0.77044 Alpha virt. eigenvalues -- 0.77540 0.77667 0.77824 0.78075 0.78556 Alpha virt. eigenvalues -- 0.78712 0.79225 0.79403 0.79766 0.80062 Alpha virt. eigenvalues -- 0.80383 0.80741 0.80861 0.81295 0.81473 Alpha virt. eigenvalues -- 0.81595 0.81748 0.82326 0.82724 0.83277 Alpha virt. eigenvalues -- 0.83454 0.83666 0.83920 0.84215 0.84595 Alpha virt. eigenvalues -- 0.85267 0.85632 0.86076 0.86324 0.86399 Alpha virt. eigenvalues -- 0.86926 0.87456 0.87930 0.88046 0.88431 Alpha virt. eigenvalues -- 0.88646 0.88908 0.89648 0.90477 0.90984 Alpha virt. eigenvalues -- 0.91129 0.91928 0.92155 0.92433 0.92681 Alpha virt. eigenvalues -- 0.93261 0.93900 0.94093 0.94336 0.94584 Alpha virt. eigenvalues -- 0.94938 0.95057 0.95404 0.96009 0.96522 Alpha virt. eigenvalues -- 0.96830 0.97190 0.97592 0.98091 0.98945 Alpha virt. eigenvalues -- 0.99315 0.99629 0.99925 1.00764 1.00885 Alpha virt. eigenvalues -- 1.01647 1.02015 1.02466 1.03282 1.03605 Alpha virt. eigenvalues -- 1.04373 1.05185 1.05351 1.06317 1.06979 Alpha virt. eigenvalues -- 1.07418 1.07738 1.08914 1.09364 1.10058 Alpha virt. eigenvalues -- 1.10464 1.10794 1.11659 1.11780 1.12676 Alpha virt. eigenvalues -- 1.13468 1.14009 1.14730 1.15563 1.15857 Alpha virt. eigenvalues -- 1.16526 1.16971 1.17431 1.18078 1.18461 Alpha virt. eigenvalues -- 1.19287 1.20036 1.20178 1.21071 1.21294 Alpha virt. eigenvalues -- 1.22971 1.23317 1.23563 1.24548 1.24994 Alpha virt. eigenvalues -- 1.26331 1.26632 1.27235 1.27855 1.28133 Alpha virt. eigenvalues -- 1.29291 1.29898 1.30515 1.30658 1.31252 Alpha virt. eigenvalues -- 1.31383 1.32860 1.33109 1.33590 1.34187 Alpha virt. eigenvalues -- 1.34601 1.35158 1.35689 1.36331 1.36996 Alpha virt. eigenvalues -- 1.37274 1.38104 1.38400 1.38608 1.39142 Alpha virt. eigenvalues -- 1.40246 1.40913 1.41262 1.41508 1.42427 Alpha virt. eigenvalues -- 1.42474 1.42806 1.42981 1.43664 1.43984 Alpha virt. eigenvalues -- 1.45123 1.45475 1.45801 1.46261 1.47040 Alpha virt. eigenvalues -- 1.47211 1.48068 1.48547 1.49109 1.49613 Alpha virt. eigenvalues -- 1.50056 1.50342 1.50636 1.51116 1.52218 Alpha virt. eigenvalues -- 1.52557 1.53333 1.53485 1.54023 1.54336 Alpha virt. eigenvalues -- 1.54599 1.55725 1.55911 1.56227 1.56725 Alpha virt. eigenvalues -- 1.57613 1.57875 1.58469 1.58700 1.58839 Alpha virt. eigenvalues -- 1.60451 1.60593 1.60914 1.61857 1.62195 Alpha virt. eigenvalues -- 1.63063 1.63750 1.64200 1.64673 1.64772 Alpha virt. eigenvalues -- 1.65479 1.65610 1.66653 1.67403 1.67500 Alpha virt. eigenvalues -- 1.68021 1.68146 1.68688 1.69124 1.69821 Alpha virt. eigenvalues -- 1.70077 1.70392 1.70514 1.70998 1.71201 Alpha virt. eigenvalues -- 1.71916 1.71999 1.72568 1.73046 1.73624 Alpha virt. eigenvalues -- 1.73683 1.74048 1.74406 1.75365 1.75948 Alpha virt. eigenvalues -- 1.76415 1.76598 1.77449 1.77885 1.78007 Alpha virt. eigenvalues -- 1.78619 1.79317 1.79686 1.80070 1.80397 Alpha virt. eigenvalues -- 1.80745 1.81248 1.81621 1.82017 1.83247 Alpha virt. eigenvalues -- 1.83871 1.84200 1.84358 1.85717 1.86282 Alpha virt. eigenvalues -- 1.86577 1.87018 1.87704 1.87882 1.88638 Alpha virt. eigenvalues -- 1.89635 1.90186 1.90952 1.91618 1.91750 Alpha virt. eigenvalues -- 1.92172 1.92700 1.93085 1.93865 1.94579 Alpha virt. eigenvalues -- 1.96015 1.97058 1.97442 1.98206 1.98232 Alpha virt. eigenvalues -- 1.99588 2.00456 2.00862 2.01189 2.02558 Alpha virt. eigenvalues -- 2.02864 2.03402 2.03714 2.04865 2.05701 Alpha virt. eigenvalues -- 2.06427 2.07595 2.08689 2.09301 2.09666 Alpha virt. eigenvalues -- 2.10044 2.11024 2.11447 2.12460 2.12911 Alpha virt. eigenvalues -- 2.14269 2.15120 2.15641 2.15859 2.16807 Alpha virt. eigenvalues -- 2.17241 2.18460 2.19260 2.20635 2.21369 Alpha virt. eigenvalues -- 2.21401 2.22633 2.23278 2.23735 2.24908 Alpha virt. eigenvalues -- 2.25510 2.26278 2.26442 2.27309 2.28280 Alpha virt. eigenvalues -- 2.29402 2.30226 2.31137 2.31989 2.32753 Alpha virt. eigenvalues -- 2.33245 2.35472 2.35823 2.36092 2.37625 Alpha virt. eigenvalues -- 2.38265 2.39186 2.40015 2.40390 2.41327 Alpha virt. eigenvalues -- 2.42321 2.44365 2.44787 2.45630 2.47083 Alpha virt. eigenvalues -- 2.47873 2.48196 2.50552 2.51796 2.52628 Alpha virt. eigenvalues -- 2.54660 2.55719 2.57936 2.58885 2.59270 Alpha virt. eigenvalues -- 2.60976 2.61477 2.63306 2.64782 2.65871 Alpha virt. eigenvalues -- 2.66449 2.67269 2.68275 2.69068 2.70265 Alpha virt. eigenvalues -- 2.70902 2.73292 2.74084 2.75757 2.76849 Alpha virt. eigenvalues -- 2.77195 2.77702 2.78091 2.78769 2.80421 Alpha virt. eigenvalues -- 2.81134 2.82189 2.84176 2.84792 2.85728 Alpha virt. eigenvalues -- 2.86136 2.88681 2.89123 2.89983 2.91487 Alpha virt. eigenvalues -- 2.92441 2.93027 2.93565 2.95232 2.96154 Alpha virt. eigenvalues -- 2.97328 2.97507 2.98049 2.98724 2.99169 Alpha virt. eigenvalues -- 3.00029 3.00907 3.01978 3.02503 3.03484 Alpha virt. eigenvalues -- 3.04573 3.05024 3.05711 3.06363 3.06865 Alpha virt. eigenvalues -- 3.08218 3.08688 3.09715 3.10068 3.11556 Alpha virt. eigenvalues -- 3.12265 3.12415 3.13299 3.14526 3.14943 Alpha virt. eigenvalues -- 3.16034 3.16210 3.18850 3.19238 3.19761 Alpha virt. eigenvalues -- 3.20999 3.22059 3.22723 3.22993 3.23300 Alpha virt. eigenvalues -- 3.24854 3.25159 3.25712 3.26306 3.26710 Alpha virt. eigenvalues -- 3.27367 3.28775 3.29770 3.30057 3.31325 Alpha virt. eigenvalues -- 3.32548 3.32703 3.33224 3.34078 3.34379 Alpha virt. eigenvalues -- 3.34803 3.35806 3.36415 3.37184 3.38206 Alpha virt. eigenvalues -- 3.38901 3.39575 3.40524 3.41045 3.41190 Alpha virt. eigenvalues -- 3.41614 3.42605 3.43142 3.44103 3.45250 Alpha virt. eigenvalues -- 3.46203 3.46365 3.47221 3.47373 3.48140 Alpha virt. eigenvalues -- 3.48719 3.49235 3.49833 3.50116 3.51070 Alpha virt. eigenvalues -- 3.51340 3.52699 3.53154 3.53547 3.54268 Alpha virt. eigenvalues -- 3.55357 3.55552 3.56375 3.57540 3.57684 Alpha virt. eigenvalues -- 3.58350 3.59149 3.59545 3.60214 3.60868 Alpha virt. eigenvalues -- 3.61064 3.62177 3.62494 3.63387 3.64334 Alpha virt. eigenvalues -- 3.65071 3.65137 3.66171 3.66279 3.66460 Alpha virt. eigenvalues -- 3.67563 3.68277 3.68729 3.70029 3.70593 Alpha virt. eigenvalues -- 3.71379 3.72193 3.72512 3.73368 3.73891 Alpha virt. eigenvalues -- 3.73925 3.75019 3.75558 3.76697 3.77416 Alpha virt. eigenvalues -- 3.77719 3.78434 3.78588 3.79931 3.80601 Alpha virt. eigenvalues -- 3.81101 3.81989 3.83301 3.83534 3.84413 Alpha virt. eigenvalues -- 3.84945 3.85884 3.86845 3.87904 3.88274 Alpha virt. eigenvalues -- 3.89008 3.89609 3.89902 3.90922 3.91926 Alpha virt. eigenvalues -- 3.93277 3.94637 3.95470 3.95859 3.96878 Alpha virt. eigenvalues -- 3.98478 3.98907 4.00499 4.01057 4.01724 Alpha virt. eigenvalues -- 4.01859 4.02889 4.03864 4.04531 4.05311 Alpha virt. eigenvalues -- 4.06260 4.06707 4.07979 4.08859 4.09208 Alpha virt. eigenvalues -- 4.10707 4.11351 4.11835 4.12230 4.12643 Alpha virt. eigenvalues -- 4.13333 4.14094 4.15917 4.16746 4.17450 Alpha virt. eigenvalues -- 4.18292 4.18618 4.20378 4.20754 4.21528 Alpha virt. eigenvalues -- 4.22225 4.22552 4.24401 4.24625 4.24944 Alpha virt. eigenvalues -- 4.25424 4.26795 4.27018 4.27622 4.27732 Alpha virt. eigenvalues -- 4.28590 4.29171 4.29535 4.30611 4.31462 Alpha virt. eigenvalues -- 4.32027 4.32175 4.32718 4.33274 4.33948 Alpha virt. eigenvalues -- 4.34360 4.34955 4.35032 4.35307 4.36328 Alpha virt. eigenvalues -- 4.36641 4.36873 4.37346 4.38294 4.38494 Alpha virt. eigenvalues -- 4.39403 4.40027 4.40881 4.41253 4.41549 Alpha virt. eigenvalues -- 4.42276 4.43230 4.44348 4.44456 4.45380 Alpha virt. eigenvalues -- 4.45940 4.46848 4.47284 4.48139 4.48774 Alpha virt. eigenvalues -- 4.48985 4.50233 4.50737 4.51604 4.52219 Alpha virt. eigenvalues -- 4.52932 4.53204 4.53833 4.54944 4.55652 Alpha virt. eigenvalues -- 4.56637 4.57983 4.58573 4.58939 4.59765 Alpha virt. eigenvalues -- 4.60806 4.61602 4.62596 4.63383 4.64054 Alpha virt. eigenvalues -- 4.64609 4.65893 4.66219 4.66964 4.68221 Alpha virt. eigenvalues -- 4.69341 4.69675 4.71438 4.71759 4.73306 Alpha virt. eigenvalues -- 4.73921 4.75139 4.75437 4.76636 4.77541 Alpha virt. eigenvalues -- 4.78214 4.79063 4.80106 4.81821 4.83025 Alpha virt. eigenvalues -- 4.83723 4.84014 4.85502 4.85827 4.86139 Alpha virt. eigenvalues -- 4.88648 4.89056 4.90138 4.91110 4.91923 Alpha virt. eigenvalues -- 4.93330 4.93931 4.94640 4.95212 4.96466 Alpha virt. eigenvalues -- 4.97240 4.97681 4.99746 5.00735 5.00992 Alpha virt. eigenvalues -- 5.02241 5.03334 5.04003 5.04230 5.05324 Alpha virt. eigenvalues -- 5.06551 5.07454 5.08475 5.09731 5.11342 Alpha virt. eigenvalues -- 5.11908 5.12511 5.12854 5.15088 5.16532 Alpha virt. eigenvalues -- 5.16780 5.17702 5.18754 5.19333 5.21091 Alpha virt. eigenvalues -- 5.22608 5.22879 5.24039 5.24619 5.25933 Alpha virt. eigenvalues -- 5.26521 5.27766 5.29027 5.30530 5.31995 Alpha virt. eigenvalues -- 5.32529 5.33970 5.34823 5.35649 5.36345 Alpha virt. eigenvalues -- 5.37469 5.38266 5.39686 5.40279 5.41142 Alpha virt. eigenvalues -- 5.42792 5.43760 5.44745 5.45950 5.46990 Alpha virt. eigenvalues -- 5.48459 5.49220 5.50934 5.52107 5.52741 Alpha virt. eigenvalues -- 5.54231 5.55946 5.56338 5.58315 5.59671 Alpha virt. eigenvalues -- 5.60648 5.62055 5.63329 5.63746 5.65766 Alpha virt. eigenvalues -- 5.66527 5.67525 5.68357 5.69556 5.70076 Alpha virt. eigenvalues -- 5.72355 5.72822 5.74744 5.75913 5.76463 Alpha virt. eigenvalues -- 5.78141 5.79626 5.80754 5.81681 5.82209 Alpha virt. eigenvalues -- 5.83949 5.85268 5.86516 5.86917 5.89992 Alpha virt. eigenvalues -- 5.90375 5.90450 5.91924 5.93038 5.95373 Alpha virt. eigenvalues -- 5.96222 5.96713 5.99770 6.02018 6.03180 Alpha virt. eigenvalues -- 6.03815 6.08294 6.11324 6.16003 6.18958 Alpha virt. eigenvalues -- 6.25227 6.31763 6.33210 6.34918 6.38732 Alpha virt. eigenvalues -- 6.53257 6.61362 6.63906 6.71571 6.87265 Alpha virt. eigenvalues -- 6.88541 7.01051 7.08315 7.18263 7.21452 Alpha virt. eigenvalues -- 7.28289 7.36542 7.43892 7.50185 7.53611 Alpha virt. eigenvalues -- 7.57839 7.73737 7.74949 7.81942 7.86775 Alpha virt. eigenvalues -- 7.95103 8.01882 8.24154 8.32135 8.35779 Alpha virt. eigenvalues -- 8.44966 8.48987 8.51662 11.20586 11.23228 Alpha virt. eigenvalues -- 11.69832 23.26224 23.35460 23.50559 23.57122 Alpha virt. eigenvalues -- 23.57497 23.62013 23.66987 23.71170 23.79240 Alpha virt. eigenvalues -- 23.86967 23.91033 24.02063 24.03572 27.10009 Alpha virt. eigenvalues -- 44.79090 45.03289 45.08268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.613690 -0.116500 -0.200895 0.033205 -0.214222 -0.012076 2 C -0.116500 6.717217 0.261432 0.197434 0.048123 -0.056229 3 H -0.200895 0.261432 0.682655 -0.118932 0.016390 0.011945 4 H 0.033205 0.197434 -0.118932 0.784893 -0.146056 0.009414 5 C -0.214222 0.048123 0.016390 -0.146056 6.313937 0.093174 6 H -0.012076 -0.056229 0.011945 0.009414 0.093174 0.789840 7 C 0.002541 -0.044211 -0.014904 0.012812 0.035969 0.036322 8 H 0.016990 0.002984 -0.004954 0.001315 0.004377 0.000251 9 C -0.054746 -0.031792 0.012168 -0.007585 0.037120 -0.001332 10 H -0.021972 0.018360 0.006536 -0.000098 -0.024416 -0.001273 11 C -0.062431 0.038391 0.004383 0.006945 0.094401 0.018024 12 C 0.026081 -0.001196 0.001128 0.000254 0.000122 0.004843 13 H 0.001635 0.001287 -0.000202 -0.000025 -0.000127 -0.000446 14 C 0.009928 -0.001485 0.002999 -0.001574 0.000287 0.000637 15 H -0.004113 0.000854 -0.000030 -0.000046 -0.000301 0.000032 16 C 0.195114 -0.041480 -0.015551 0.011448 0.006995 -0.006095 17 H 0.082920 -0.009289 -0.002192 0.002162 0.002116 -0.000157 18 C -0.151663 0.034260 0.005702 0.001196 -0.005946 0.001276 19 H 0.028616 0.001214 0.001869 0.000381 -0.000471 0.000025 20 H 0.001643 -0.013267 -0.000435 -0.000035 -0.001266 -0.000143 21 C 0.122147 -0.043051 0.032572 -0.026687 -0.051108 -0.006460 22 H 0.053713 0.046676 0.006268 -0.007335 0.010276 -0.001915 23 O -0.539319 -0.021767 0.060435 -0.024584 -0.053891 0.005424 24 H -0.050949 0.007666 0.002986 0.003781 -0.078247 -0.029312 25 H 0.297259 -0.191035 -0.026067 -0.023497 -0.101220 0.022641 26 O 0.029916 0.081221 -0.004744 -0.010932 -0.206238 -0.013666 27 C 0.001197 0.013702 -0.000393 -0.000298 -0.006850 -0.004319 28 H -0.000129 0.000566 0.000062 -0.000011 -0.000883 0.000964 29 H -0.000561 -0.000844 0.000306 0.000043 0.005156 -0.000180 30 H 0.000185 -0.000767 -0.000368 0.000056 -0.000505 0.000994 31 C -0.076738 0.022554 0.010181 -0.032691 -0.475752 -0.127787 32 H -0.001306 0.002747 0.001062 -0.000362 -0.042446 -0.016811 33 H 0.005583 0.027644 -0.000437 0.004888 -0.065243 0.008113 34 H -0.001859 -0.012054 -0.008105 -0.003763 -0.077229 0.000734 35 O 0.004045 -0.000964 -0.000364 0.000160 0.002206 0.000494 36 H -0.001665 0.000941 0.000228 -0.000045 -0.001572 0.001075 37 Cl 0.061415 0.016999 -0.084951 0.043066 0.019352 0.000213 38 H 0.008938 -0.000115 -0.000110 0.000002 0.000501 -0.000678 39 Br -0.040917 -0.006426 0.000339 0.000741 -0.002075 -0.001268 40 Br -0.001031 -0.000947 -0.000177 0.000115 -0.003447 0.006744 7 8 9 10 11 12 1 C 0.002541 0.016990 -0.054746 -0.021972 -0.062431 0.026081 2 C -0.044211 0.002984 -0.031792 0.018360 0.038391 -0.001196 3 H -0.014904 -0.004954 0.012168 0.006536 0.004383 0.001128 4 H 0.012812 0.001315 -0.007585 -0.000098 0.006945 0.000254 5 C 0.035969 0.004377 0.037120 -0.024416 0.094401 0.000122 6 H 0.036322 0.000251 -0.001332 -0.001273 0.018024 0.004843 7 C 6.930610 0.264977 0.179834 -0.531644 -0.159475 -0.040007 8 H 0.264977 0.783253 -0.121356 -0.013999 -0.040767 -0.005200 9 C 0.179834 -0.121356 7.118102 -0.136268 -0.069066 0.011351 10 H -0.531644 -0.013999 -0.136268 1.328402 0.024734 -0.043835 11 C -0.159475 -0.040767 -0.069066 0.024734 6.933774 -0.100846 12 C -0.040007 -0.005200 0.011351 -0.043835 -0.100846 6.217006 13 H 0.004640 0.001642 -0.059240 0.017249 0.044134 0.125312 14 C -0.006650 -0.002460 0.034855 0.004569 -0.163540 0.389922 15 H 0.001035 0.000000 0.007869 0.001795 -0.017058 0.037539 16 C 0.005279 0.000527 -0.046803 -0.010037 0.082799 -0.177288 17 H 0.002401 0.000463 -0.015644 -0.012634 -0.052842 0.016219 18 C 0.003912 -0.000094 0.008125 -0.002634 0.005594 0.003858 19 H 0.000166 0.000006 -0.001004 -0.000291 -0.005376 0.008777 20 H 0.000130 0.000014 -0.001006 -0.000187 -0.006465 0.002400 21 C -0.008039 -0.000705 0.005201 0.010173 -0.005369 -0.000705 22 H -0.000564 -0.000020 -0.000108 -0.000102 0.005862 0.000422 23 O -0.126889 -0.013974 0.056397 0.110470 -0.439416 -0.096474 24 H -0.257511 -0.008839 -0.575276 0.098766 -0.040662 -0.074047 25 H -0.009710 0.005977 -0.007872 0.002026 -0.066321 -0.003180 26 O -0.040823 -0.062061 -0.015824 -0.038805 -0.069541 0.003010 27 C -0.779552 -0.141176 0.253684 -0.044313 0.033328 0.001048 28 H -0.003643 -0.001271 -0.030456 -0.021850 -0.009233 -0.000992 29 H -0.019718 -0.013039 0.003705 -0.004448 -0.003630 -0.000153 30 H -0.058735 -0.000866 0.005406 0.001741 0.003603 -0.000001 31 C 0.048295 -0.030587 -0.008181 -0.003772 0.009515 0.000434 32 H 0.002910 -0.004477 0.004525 0.000693 0.000909 -0.000014 33 H 0.002714 0.001643 -0.001201 -0.000017 0.000159 -0.000021 34 H 0.002028 0.002884 -0.001518 -0.000109 -0.000279 -0.000015 35 O 0.015263 -0.005260 -0.581170 -0.080321 0.018064 0.068074 36 H 0.006160 0.001781 0.034850 -0.004339 -0.014704 0.002516 37 Cl 0.000734 0.000123 -0.004790 -0.003619 -0.004876 0.002005 38 H 0.003172 0.000418 -0.005368 -0.011547 -0.021828 0.289282 39 Br -0.005127 -0.000270 0.004175 0.004923 0.120108 -0.155351 40 Br -0.015849 0.004825 0.044202 -0.007243 0.013063 -0.010109 13 14 15 16 17 18 1 C 0.001635 0.009928 -0.004113 0.195114 0.082920 -0.151663 2 C 0.001287 -0.001485 0.000854 -0.041480 -0.009289 0.034260 3 H -0.000202 0.002999 -0.000030 -0.015551 -0.002192 0.005702 4 H -0.000025 -0.001574 -0.000046 0.011448 0.002162 0.001196 5 C -0.000127 0.000287 -0.000301 0.006995 0.002116 -0.005946 6 H -0.000446 0.000637 0.000032 -0.006095 -0.000157 0.001276 7 C 0.004640 -0.006650 0.001035 0.005279 0.002401 0.003912 8 H 0.001642 -0.002460 0.000000 0.000527 0.000463 -0.000094 9 C -0.059240 0.034855 0.007869 -0.046803 -0.015644 0.008125 10 H 0.017249 0.004569 0.001795 -0.010037 -0.012634 -0.002634 11 C 0.044134 -0.163540 -0.017058 0.082799 -0.052842 0.005594 12 C 0.125312 0.389922 0.037539 -0.177288 0.016219 0.003858 13 H 0.601143 -0.129965 -0.016172 0.020716 0.002949 -0.008033 14 C -0.129965 6.011643 0.190987 -0.045041 -0.152670 0.028371 15 H -0.016172 0.190987 0.520735 0.046083 -0.066970 0.022469 16 C 0.020716 -0.045041 0.046083 6.160081 0.148342 -0.070135 17 H 0.002949 -0.152670 -0.066970 0.148342 1.043180 -0.261399 18 C -0.008033 0.028371 0.022469 -0.070135 -0.261399 6.088680 19 H 0.000908 0.011905 -0.010275 0.004427 0.028749 0.265468 20 H 0.000085 -0.029157 0.000734 -0.039165 -0.009383 0.358732 21 C 0.001871 -0.028939 0.005183 -0.010527 -0.073529 0.378356 22 H 0.000189 -0.001810 -0.000168 0.042899 0.001401 0.011958 23 O -0.034505 -0.087619 0.000597 -0.101892 -0.051289 -0.046479 24 H 0.056222 -0.139020 -0.010829 0.031100 0.005235 -0.013077 25 H 0.002056 -0.018213 -0.003237 0.019072 0.017660 -0.058342 26 O -0.004366 0.000149 -0.000370 0.002910 0.003896 -0.000753 27 C -0.000757 0.000330 -0.000022 -0.000174 -0.000062 -0.000043 28 H -0.000060 -0.000103 0.000005 -0.000008 0.000004 0.000006 29 H -0.000005 0.000018 0.000000 0.000004 0.000008 0.000001 30 H -0.000189 0.000034 -0.000002 -0.000036 -0.000001 -0.000003 31 C 0.000106 -0.000020 -0.000002 0.000396 -0.000096 0.000166 32 H 0.000001 0.000005 0.000000 0.000005 0.000005 -0.000010 33 H -0.000001 -0.000009 0.000000 0.000040 -0.000002 0.000048 34 H -0.000006 0.000022 0.000000 -0.000053 0.000002 -0.000019 35 O -0.019296 0.007908 -0.001290 -0.001020 0.004636 -0.000924 36 H 0.011275 0.003251 0.000084 -0.001458 -0.000538 0.000042 37 Cl -0.000209 0.012113 -0.000515 0.029823 0.051724 -0.101215 38 H -0.022893 -0.004389 0.017521 0.000485 -0.001437 -0.000640 39 Br 0.009176 0.024679 -0.140753 0.066374 0.010859 -0.061698 40 Br -0.012135 -0.001301 -0.000606 -0.000276 0.000240 0.000164 19 20 21 22 23 24 1 C 0.028616 0.001643 0.122147 0.053713 -0.539319 -0.050949 2 C 0.001214 -0.013267 -0.043051 0.046676 -0.021767 0.007666 3 H 0.001869 -0.000435 0.032572 0.006268 0.060435 0.002986 4 H 0.000381 -0.000035 -0.026687 -0.007335 -0.024584 0.003781 5 C -0.000471 -0.001266 -0.051108 0.010276 -0.053891 -0.078247 6 H 0.000025 -0.000143 -0.006460 -0.001915 0.005424 -0.029312 7 C 0.000166 0.000130 -0.008039 -0.000564 -0.126889 -0.257511 8 H 0.000006 0.000014 -0.000705 -0.000020 -0.013974 -0.008839 9 C -0.001004 -0.001006 0.005201 -0.000108 0.056397 -0.575276 10 H -0.000291 -0.000187 0.010173 -0.000102 0.110470 0.098766 11 C -0.005376 -0.006465 -0.005369 0.005862 -0.439416 -0.040662 12 C 0.008777 0.002400 -0.000705 0.000422 -0.096474 -0.074047 13 H 0.000908 0.000085 0.001871 0.000189 -0.034505 0.056222 14 C 0.011905 -0.029157 -0.028939 -0.001810 -0.087619 -0.139020 15 H -0.010275 0.000734 0.005183 -0.000168 0.000597 -0.010829 16 C 0.004427 -0.039165 -0.010527 0.042899 -0.101892 0.031100 17 H 0.028749 -0.009383 -0.073529 0.001401 -0.051289 0.005235 18 C 0.265468 0.358732 0.378356 0.011958 -0.046479 -0.013077 19 H 0.476240 -0.015392 -0.001405 0.024490 -0.029978 -0.000340 20 H -0.015392 0.537358 0.004302 -0.043637 -0.005994 -0.000488 21 C -0.001405 0.004302 5.334283 0.167031 -0.009962 0.039645 22 H 0.024490 -0.043637 0.167031 0.539861 -0.053719 -0.000512 23 O -0.029978 -0.005994 -0.009962 -0.053719 9.282013 -0.105305 24 H -0.000340 -0.000488 0.039645 -0.000512 -0.105305 1.634430 25 H 0.000649 0.004564 -0.071521 -0.032956 0.020205 0.028495 26 O -0.000227 0.000123 -0.001995 0.000474 -0.024836 0.020816 27 C -0.000001 -0.000001 0.000576 0.000004 -0.009729 -0.010307 28 H 0.000000 0.000000 0.000003 0.000000 0.000715 -0.003224 29 H 0.000000 0.000000 -0.000012 0.000000 -0.000153 -0.000124 30 H 0.000000 0.000000 -0.000069 0.000001 -0.001480 0.000800 31 C 0.000003 -0.000002 0.002126 -0.000439 0.024322 -0.000741 32 H 0.000000 0.000000 -0.000095 0.000006 0.001306 0.001780 33 H 0.000001 -0.000001 0.000851 -0.000020 -0.000383 0.000112 34 H -0.000002 0.000002 -0.000701 0.000027 -0.002175 0.000020 35 O -0.000006 -0.000034 -0.000821 0.000019 0.018564 0.052434 36 H -0.000003 -0.000029 0.000171 -0.000004 0.000083 0.018943 37 Cl -0.000195 0.013254 -0.076202 -0.082535 0.048254 -0.002813 38 H 0.000600 0.000368 -0.001285 0.000062 -0.006134 -0.053901 39 Br -0.004899 0.014219 0.006904 -0.006418 0.107050 0.009232 40 Br 0.000016 0.000134 -0.000083 -0.000023 -0.016448 -0.035038 25 26 27 28 29 30 1 C 0.297259 0.029916 0.001197 -0.000129 -0.000561 0.000185 2 C -0.191035 0.081221 0.013702 0.000566 -0.000844 -0.000767 3 H -0.026067 -0.004744 -0.000393 0.000062 0.000306 -0.000368 4 H -0.023497 -0.010932 -0.000298 -0.000011 0.000043 0.000056 5 C -0.101220 -0.206238 -0.006850 -0.000883 0.005156 -0.000505 6 H 0.022641 -0.013666 -0.004319 0.000964 -0.000180 0.000994 7 C -0.009710 -0.040823 -0.779552 -0.003643 -0.019718 -0.058735 8 H 0.005977 -0.062061 -0.141176 -0.001271 -0.013039 -0.000866 9 C -0.007872 -0.015824 0.253684 -0.030456 0.003705 0.005406 10 H 0.002026 -0.038805 -0.044313 -0.021850 -0.004448 0.001741 11 C -0.066321 -0.069541 0.033328 -0.009233 -0.003630 0.003603 12 C -0.003180 0.003010 0.001048 -0.000992 -0.000153 -0.000001 13 H 0.002056 -0.004366 -0.000757 -0.000060 -0.000005 -0.000189 14 C -0.018213 0.000149 0.000330 -0.000103 0.000018 0.000034 15 H -0.003237 -0.000370 -0.000022 0.000005 0.000000 -0.000002 16 C 0.019072 0.002910 -0.000174 -0.000008 0.000004 -0.000036 17 H 0.017660 0.003896 -0.000062 0.000004 0.000008 -0.000001 18 C -0.058342 -0.000753 -0.000043 0.000006 0.000001 -0.000003 19 H 0.000649 -0.000227 -0.000001 0.000000 0.000000 0.000000 20 H 0.004564 0.000123 -0.000001 0.000000 0.000000 0.000000 21 C -0.071521 -0.001995 0.000576 0.000003 -0.000012 -0.000069 22 H -0.032956 0.000474 0.000004 0.000000 0.000000 0.000001 23 O 0.020205 -0.024836 -0.009729 0.000715 -0.000153 -0.001480 24 H 0.028495 0.020816 -0.010307 -0.003224 -0.000124 0.000800 25 H 0.900913 0.001724 0.000450 -0.000023 0.000032 -0.000032 26 O 0.001724 9.123205 -0.145370 0.004181 -0.012754 0.002841 27 C 0.000450 -0.145370 7.357456 0.395393 0.372262 0.353507 28 H -0.000023 0.004181 0.395393 0.362076 0.009927 0.016388 29 H 0.000032 -0.012754 0.372262 0.009927 0.357045 0.025785 30 H -0.000032 0.002841 0.353507 0.016388 0.025785 0.370336 31 C -0.007195 -0.162477 0.024204 -0.000633 0.000829 -0.001206 32 H 0.000897 -0.021760 -0.007769 -0.000353 0.000493 -0.000031 33 H -0.001398 -0.002929 -0.000280 0.000017 -0.000007 0.000002 34 H 0.001126 0.009555 0.000331 -0.000067 0.000747 0.000154 35 O 0.000169 0.024932 0.008536 0.027814 -0.002223 -0.007178 36 H 0.000394 -0.009169 0.007402 0.008211 0.000809 -0.001422 37 Cl 0.011387 -0.001739 -0.000211 0.000000 0.000033 -0.000008 38 H -0.002049 0.000989 -0.000296 -0.000100 -0.000027 0.000003 39 Br -0.033815 0.000341 0.000101 0.000029 -0.000026 -0.000023 40 Br -0.001641 0.002476 0.001968 -0.000735 0.000496 -0.000151 31 32 33 34 35 36 1 C -0.076738 -0.001306 0.005583 -0.001859 0.004045 -0.001665 2 C 0.022554 0.002747 0.027644 -0.012054 -0.000964 0.000941 3 H 0.010181 0.001062 -0.000437 -0.008105 -0.000364 0.000228 4 H -0.032691 -0.000362 0.004888 -0.003763 0.000160 -0.000045 5 C -0.475752 -0.042446 -0.065243 -0.077229 0.002206 -0.001572 6 H -0.127787 -0.016811 0.008113 0.000734 0.000494 0.001075 7 C 0.048295 0.002910 0.002714 0.002028 0.015263 0.006160 8 H -0.030587 -0.004477 0.001643 0.002884 -0.005260 0.001781 9 C -0.008181 0.004525 -0.001201 -0.001518 -0.581170 0.034850 10 H -0.003772 0.000693 -0.000017 -0.000109 -0.080321 -0.004339 11 C 0.009515 0.000909 0.000159 -0.000279 0.018064 -0.014704 12 C 0.000434 -0.000014 -0.000021 -0.000015 0.068074 0.002516 13 H 0.000106 0.000001 -0.000001 -0.000006 -0.019296 0.011275 14 C -0.000020 0.000005 -0.000009 0.000022 0.007908 0.003251 15 H -0.000002 0.000000 0.000000 0.000000 -0.001290 0.000084 16 C 0.000396 0.000005 0.000040 -0.000053 -0.001020 -0.001458 17 H -0.000096 0.000005 -0.000002 0.000002 0.004636 -0.000538 18 C 0.000166 -0.000010 0.000048 -0.000019 -0.000924 0.000042 19 H 0.000003 0.000000 0.000001 -0.000002 -0.000006 -0.000003 20 H -0.000002 0.000000 -0.000001 0.000002 -0.000034 -0.000029 21 C 0.002126 -0.000095 0.000851 -0.000701 -0.000821 0.000171 22 H -0.000439 0.000006 -0.000020 0.000027 0.000019 -0.000004 23 O 0.024322 0.001306 -0.000383 -0.002175 0.018564 0.000083 24 H -0.000741 0.001780 0.000112 0.000020 0.052434 0.018943 25 H -0.007195 0.000897 -0.001398 0.001126 0.000169 0.000394 26 O -0.162477 -0.021760 -0.002929 0.009555 0.024932 -0.009169 27 C 0.024204 -0.007769 -0.000280 0.000331 0.008536 0.007402 28 H -0.000633 -0.000353 0.000017 -0.000067 0.027814 0.008211 29 H 0.000829 0.000493 -0.000007 0.000747 -0.002223 0.000809 30 H -0.001206 -0.000031 0.000002 0.000154 -0.007178 -0.001422 31 C 7.162320 0.414657 0.375181 0.406639 -0.000519 -0.000446 32 H 0.414657 0.341392 0.010944 0.021566 -0.000187 0.000016 33 H 0.375181 0.010944 0.343627 0.011552 0.000019 -0.000009 34 H 0.406639 0.021566 0.011552 0.355133 0.000031 0.000013 35 O -0.000519 -0.000187 0.000019 0.000031 9.017002 0.094412 36 H -0.000446 0.000016 -0.000009 0.000013 0.094412 0.653011 37 Cl -0.002156 -0.000077 -0.000381 0.000330 0.000184 -0.000083 38 H -0.000005 0.000001 -0.000001 -0.000001 0.030645 -0.025325 39 Br -0.000139 0.000026 0.000043 0.000032 0.000518 -0.000499 40 Br 0.000802 0.000072 -0.000050 0.000027 0.006827 -0.006941 37 38 39 40 1 C 0.061415 0.008938 -0.040917 -0.001031 2 C 0.016999 -0.000115 -0.006426 -0.000947 3 H -0.084951 -0.000110 0.000339 -0.000177 4 H 0.043066 0.000002 0.000741 0.000115 5 C 0.019352 0.000501 -0.002075 -0.003447 6 H 0.000213 -0.000678 -0.001268 0.006744 7 C 0.000734 0.003172 -0.005127 -0.015849 8 H 0.000123 0.000418 -0.000270 0.004825 9 C -0.004790 -0.005368 0.004175 0.044202 10 H -0.003619 -0.011547 0.004923 -0.007243 11 C -0.004876 -0.021828 0.120108 0.013063 12 C 0.002005 0.289282 -0.155351 -0.010109 13 H -0.000209 -0.022893 0.009176 -0.012135 14 C 0.012113 -0.004389 0.024679 -0.001301 15 H -0.000515 0.017521 -0.140753 -0.000606 16 C 0.029823 0.000485 0.066374 -0.000276 17 H 0.051724 -0.001437 0.010859 0.000240 18 C -0.101215 -0.000640 -0.061698 0.000164 19 H -0.000195 0.000600 -0.004899 0.000016 20 H 0.013254 0.000368 0.014219 0.000134 21 C -0.076202 -0.001285 0.006904 -0.000083 22 H -0.082535 0.000062 -0.006418 -0.000023 23 O 0.048254 -0.006134 0.107050 -0.016448 24 H -0.002813 -0.053901 0.009232 -0.035038 25 H 0.011387 -0.002049 -0.033815 -0.001641 26 O -0.001739 0.000989 0.000341 0.002476 27 C -0.000211 -0.000296 0.000101 0.001968 28 H 0.000000 -0.000100 0.000029 -0.000735 29 H 0.000033 -0.000027 -0.000026 0.000496 30 H -0.000008 0.000003 -0.000023 -0.000151 31 C -0.002156 -0.000005 -0.000139 0.000802 32 H -0.000077 0.000001 0.000026 0.000072 33 H -0.000381 -0.000001 0.000043 -0.000050 34 H 0.000330 -0.000001 0.000032 0.000027 35 O 0.000184 0.030645 0.000518 0.006827 36 H -0.000083 -0.025325 -0.000499 -0.006941 37 Cl 17.465062 0.000258 0.000054 -0.000016 38 H 0.000258 0.578760 -0.033397 0.013727 39 Br 0.000054 -0.033397 35.487211 -0.000708 40 Br -0.000016 0.013727 -0.000708 35.939277 Mulliken charges: 1 1 C -0.043669 2 C -0.948850 3 H 0.362164 4 H 0.290242 5 C 0.869009 6 H 0.266966 7 C 0.561146 8 H 0.376925 9 C -0.043964 10 H 0.389338 11 C -0.104066 12 C -0.502170 13 H 0.406036 14 C 0.079354 15 H 0.419234 16 C -0.307881 17 H 0.284964 18 C -0.435278 19 H 0.215356 20 H 0.228023 21 C 0.307873 22 H 0.320646 23 O 0.168558 24 H 0.478100 25 H 0.321628 26 O -0.461383 27 C -1.673557 28 H 0.247413 29 H 0.280202 30 H 0.291234 31 C -1.571144 32 H 0.289681 33 H 0.279209 34 H 0.295000 35 O -0.701377 36 H 0.222581 37 Cl -0.409794 38 H 0.245793 39 Br -0.373323 40 Br -0.920220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277960 2 C -0.296443 5 C 1.135975 7 C 0.938071 9 C 0.345373 11 C 0.374034 12 C 0.149659 14 C 0.498587 16 C -0.022917 18 C 0.008101 21 C 0.628520 23 O 0.168558 26 O -0.461383 27 C -0.854708 31 C -0.707254 35 O -0.478796 37 Cl -0.409794 39 Br -0.373323 40 Br -0.920220 APT charges: 1 1 C 0.580680 2 C -0.063747 3 H 0.041065 4 H 0.017803 5 C 0.693252 6 H -0.062943 7 C 0.630150 8 H -0.043365 9 C 0.563066 10 H -0.035417 11 C 0.585043 12 C -0.074801 13 H 0.026293 14 C 0.378273 15 H 0.017977 16 C 0.499460 17 H 0.010047 18 C -0.104094 19 H 0.059572 20 H 0.062095 21 C 0.458583 22 H 0.019982 23 O -1.105150 24 H 0.045306 25 H 0.005214 26 O -1.048833 27 C -0.003317 28 H 0.019116 29 H -0.013718 30 H -0.010862 31 C -0.007972 32 H -0.010482 33 H -0.005683 34 H -0.005755 35 O -0.977832 36 H 0.544784 37 Cl -0.401665 38 H 0.090591 39 Br -0.329317 40 Br -1.043397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.585893 2 C -0.004879 5 C 0.630309 7 C 0.586785 9 C 0.527649 11 C 0.630349 12 C 0.042083 14 C 0.396249 16 C 0.509507 18 C 0.017573 21 C 0.478565 23 O -1.105150 26 O -1.048833 27 C -0.008781 31 C -0.029892 35 O -0.433048 37 Cl -0.401665 39 Br -0.329317 40 Br -1.043397 Electronic spatial extent (au): = 8393.7539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.7366 Y= 1.1023 Z= 1.5402 Tot= 19.8273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.7003 YY= -148.5056 ZZ= -139.1901 XY= 22.2371 XZ= 8.5489 YZ= -14.7639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5683 YY= 10.6264 ZZ= 19.9419 XY= 22.2371 XZ= 8.5489 YZ= -14.7639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -201.8291 YYY= -93.2394 ZZZ= -29.1142 XYY= 0.1964 XXY= -6.8694 XXZ= 14.3837 XZZ= -32.0574 YZZ= -33.4090 YYZ= -4.0773 XYZ= 1.7329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5706.6839 YYYY= -3756.8210 ZZZZ= -1210.9145 XXXY= 288.7017 XXXZ= 128.5972 YYYX= 25.7661 YYYZ= 4.4386 ZZZX= -57.3716 ZZZY= 26.6991 XXYY= -1462.3531 XXZZ= -1047.2386 YYZZ= -761.0409 XXYZ= -37.8599 YYXZ= -12.1221 ZZXY= 6.7301 N-N= 2.788664972481D+03 E-N=-2.068596128874D+04 KE= 6.330704260131D+03 Exact polarizability: 311.561 -5.407 311.458 1.045 6.410 291.086 Approx polarizability: 241.501 -6.641 240.929 -2.304 8.753 244.725 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2639 -3.7519 0.0066 0.0096 0.0113 6.9400 Low frequencies --- 19.9802 25.4287 37.2349 Diagonal vibrational polarizability: 455.1804500 313.3040292 311.2805246 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 -- 19.9502 25.3887 37.0967 Red. masses -- 9.3151 23.3035 4.8030 Frc consts -- 0.0022 0.0089 0.0039 IR Inten -- 5.0747 8.7773 3.3183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 0.08 0.04 0.00 0.00 0.08 -0.01 2 6 -0.11 0.05 0.06 0.04 0.06 0.04 -0.03 0.11 0.09 3 1 -0.07 0.03 0.13 0.00 0.02 0.05 -0.01 0.06 0.18 4 1 -0.20 0.09 0.10 0.05 0.06 0.03 -0.09 0.19 0.12 5 6 -0.12 0.06 -0.04 0.02 0.11 0.07 -0.04 0.13 0.04 6 1 -0.14 0.06 -0.10 0.06 0.14 0.06 -0.05 0.15 -0.05 7 6 0.00 0.02 -0.13 0.00 0.12 0.08 0.04 -0.04 -0.04 8 1 -0.06 -0.03 -0.17 0.02 0.14 0.08 -0.03 -0.08 -0.09 9 6 -0.01 0.06 -0.08 0.03 0.10 0.06 0.01 -0.01 -0.02 10 1 -0.02 0.11 -0.11 0.04 0.07 0.08 0.03 0.02 -0.02 11 6 -0.01 0.04 -0.06 0.05 0.09 0.06 -0.03 -0.01 0.00 12 6 0.05 0.03 -0.08 0.06 0.10 0.08 -0.07 0.02 0.05 13 1 0.06 0.01 -0.07 0.00 0.11 0.08 -0.10 0.06 0.04 14 6 0.06 0.01 -0.07 0.11 0.05 0.02 -0.06 0.01 0.03 15 1 0.10 -0.02 -0.08 0.10 0.03 0.00 -0.08 0.04 0.05 16 6 0.03 -0.02 -0.01 0.06 0.01 -0.03 -0.05 0.01 -0.05 17 1 0.05 -0.05 0.01 0.00 -0.01 -0.04 -0.12 0.03 -0.07 18 6 0.00 -0.02 0.03 0.11 -0.04 -0.09 0.00 0.00 -0.13 19 1 0.02 -0.06 0.06 0.09 -0.09 -0.14 -0.03 -0.06 -0.18 20 1 0.00 0.00 0.01 0.19 -0.03 -0.09 0.07 0.03 -0.15 21 6 -0.06 0.00 0.07 0.09 -0.04 -0.08 0.00 0.03 -0.08 22 1 -0.09 0.01 0.09 0.15 -0.05 -0.11 0.04 0.05 -0.10 23 8 -0.02 0.01 0.00 0.04 0.05 0.02 -0.03 0.02 -0.01 24 1 -0.04 0.06 -0.07 0.07 0.08 0.08 -0.03 -0.04 0.01 25 1 -0.08 0.06 -0.01 0.15 0.07 0.01 0.04 0.13 -0.04 26 8 -0.01 0.05 -0.07 -0.01 0.10 0.08 0.04 0.04 0.04 27 6 0.10 0.01 -0.21 -0.03 0.12 0.10 0.17 -0.09 -0.08 28 1 0.13 0.00 -0.28 -0.03 0.14 0.12 0.19 -0.14 -0.17 29 1 0.07 -0.01 -0.26 -0.03 0.13 0.11 0.16 -0.10 -0.10 30 1 0.18 0.05 -0.16 -0.05 0.11 0.09 0.27 -0.06 -0.02 31 6 -0.20 0.07 -0.05 -0.01 0.14 0.09 -0.10 0.19 0.11 32 1 -0.20 0.07 -0.13 -0.02 0.17 0.11 -0.10 0.20 0.07 33 1 -0.28 0.07 -0.03 0.01 0.15 0.08 -0.17 0.27 0.11 34 1 -0.18 0.06 0.01 -0.04 0.11 0.10 -0.09 0.17 0.22 35 8 -0.03 0.08 -0.02 0.05 0.11 0.03 0.00 -0.05 -0.03 36 1 -0.01 0.04 0.01 0.00 0.05 0.01 -0.01 -0.05 -0.04 37 17 -0.05 -0.05 0.14 -0.03 -0.09 -0.12 -0.09 -0.04 -0.07 38 1 0.06 0.06 -0.11 0.09 0.13 0.12 -0.07 0.00 0.10 39 35 0.03 0.07 -0.10 0.24 0.07 0.03 0.01 -0.06 0.08 40 35 0.06 -0.14 0.16 -0.35 -0.23 -0.07 0.05 0.00 -0.03 4 5 6 A A A Frequencies -- 50.1568 56.7778 71.0096 Red. masses -- 6.2653 9.5371 6.8193 Frc consts -- 0.0093 0.0181 0.0203 IR Inten -- 6.4236 6.3277 12.5729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.07 -0.11 0.07 -0.02 0.01 2 6 0.03 0.00 0.05 0.01 0.08 -0.09 0.03 -0.01 0.01 3 1 0.09 0.01 0.10 -0.01 0.07 -0.10 0.01 -0.03 0.02 4 1 -0.03 0.05 0.08 0.04 0.08 -0.10 0.02 -0.01 0.01 5 6 0.05 -0.06 -0.03 0.01 0.08 -0.05 0.01 0.07 0.01 6 1 -0.01 -0.10 -0.04 0.02 0.09 -0.04 0.05 0.13 -0.06 7 6 0.09 -0.11 -0.07 -0.05 0.06 0.00 0.05 0.03 -0.02 8 1 0.03 -0.23 -0.08 -0.01 0.11 0.01 0.03 0.04 -0.04 9 6 -0.01 -0.02 0.01 -0.05 0.03 -0.06 0.07 0.02 -0.02 10 1 -0.04 0.08 -0.06 -0.09 0.00 -0.07 0.02 0.01 -0.06 11 6 -0.02 -0.03 0.04 -0.01 0.02 -0.09 0.11 0.02 -0.07 12 6 -0.05 -0.03 0.05 -0.03 0.03 -0.07 0.18 -0.04 -0.16 13 1 -0.09 -0.02 0.04 -0.05 0.06 -0.07 0.31 -0.11 -0.15 14 6 -0.03 -0.03 -0.01 -0.02 0.01 -0.06 0.13 -0.01 -0.04 15 1 -0.05 -0.05 -0.04 -0.04 0.07 0.00 0.18 0.02 0.01 16 6 -0.03 -0.04 -0.02 -0.02 0.01 -0.16 0.14 0.00 0.04 17 1 -0.06 -0.05 -0.02 -0.09 0.03 -0.18 0.22 -0.01 0.06 18 6 -0.01 -0.02 -0.05 0.03 0.01 -0.23 0.08 0.01 0.13 19 1 -0.02 -0.06 -0.08 0.01 -0.13 -0.29 0.11 0.10 0.20 20 1 0.02 0.01 -0.09 0.12 0.12 -0.34 -0.01 -0.05 0.19 21 6 0.00 0.01 0.00 0.00 0.11 -0.04 0.07 -0.04 0.03 22 1 0.00 0.06 0.00 -0.11 0.28 0.00 0.09 -0.13 0.02 23 8 -0.02 -0.03 0.02 0.00 0.01 -0.13 0.10 0.00 0.00 24 1 -0.02 -0.06 0.04 0.03 0.01 -0.08 0.07 0.10 -0.09 25 1 0.00 0.01 0.01 -0.05 0.08 -0.14 0.07 -0.01 0.00 26 8 0.13 -0.03 -0.07 -0.03 0.07 -0.03 0.03 0.02 0.01 27 6 0.24 -0.13 -0.17 -0.11 0.05 0.07 0.07 0.03 -0.04 28 1 0.24 -0.19 -0.22 -0.13 0.06 0.10 0.09 0.04 -0.08 29 1 0.27 -0.19 -0.24 -0.11 0.08 0.11 0.02 0.05 -0.04 30 1 0.33 -0.04 -0.14 -0.16 0.01 0.05 0.10 0.01 0.00 31 6 0.05 -0.10 -0.09 0.03 0.09 -0.03 -0.10 0.14 0.07 32 1 0.07 -0.15 -0.15 0.03 0.10 0.01 -0.12 0.20 0.06 33 1 -0.01 -0.13 -0.06 0.07 0.11 -0.04 -0.11 0.19 0.06 34 1 0.11 -0.06 -0.08 0.02 0.09 -0.04 -0.14 0.08 0.15 35 8 -0.08 -0.04 0.13 -0.06 0.05 -0.03 0.05 0.06 0.04 36 1 -0.03 -0.05 0.17 -0.05 0.04 -0.01 0.08 0.05 0.07 37 17 0.02 -0.02 0.06 0.19 0.02 0.26 0.01 0.01 -0.11 38 1 -0.03 -0.02 0.09 -0.03 0.03 -0.04 0.16 -0.02 -0.31 39 35 0.04 0.01 -0.03 0.02 -0.16 0.04 -0.11 -0.11 -0.02 40 35 -0.12 0.11 0.04 -0.04 0.00 0.04 -0.08 0.04 0.07 7 8 9 A A A Frequencies -- 93.6923 138.3541 148.4222 Red. masses -- 4.1176 4.0411 6.5474 Frc consts -- 0.0213 0.0456 0.0850 IR Inten -- 0.5925 10.6931 6.3661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.05 -0.05 0.06 -0.01 0.04 -0.01 0.00 2 6 -0.01 0.10 0.16 -0.06 0.06 -0.05 0.03 -0.01 -0.03 3 1 0.10 0.08 0.29 -0.08 0.09 -0.10 -0.02 0.00 -0.09 4 1 -0.12 0.22 0.21 0.00 0.03 -0.08 0.09 -0.06 -0.06 5 6 0.02 0.00 0.04 -0.03 -0.04 0.05 0.03 0.01 0.02 6 1 -0.05 -0.10 0.13 -0.10 -0.11 0.08 0.05 0.01 0.05 7 6 0.05 0.07 0.03 -0.01 0.00 -0.01 -0.02 0.04 0.06 8 1 0.10 0.09 0.06 -0.08 0.02 -0.08 -0.07 -0.09 0.07 9 6 0.00 0.04 -0.02 0.07 0.00 0.01 -0.09 0.13 0.16 10 1 -0.01 0.03 -0.02 0.10 -0.02 0.04 -0.17 0.19 0.07 11 6 0.00 0.04 -0.03 0.02 0.04 -0.02 -0.02 0.10 0.10 12 6 0.04 0.02 -0.06 0.02 0.03 -0.04 0.02 0.04 0.00 13 1 0.07 0.00 -0.06 0.04 0.01 -0.04 0.03 -0.05 0.02 14 6 0.03 0.01 -0.03 0.02 0.03 -0.03 0.03 0.02 -0.02 15 1 0.06 0.02 -0.01 0.02 0.05 -0.01 0.05 0.02 -0.01 16 6 0.01 -0.01 -0.01 0.02 0.04 -0.03 0.00 -0.01 -0.01 17 1 0.01 -0.03 -0.01 0.02 0.03 -0.02 -0.05 -0.04 -0.01 18 6 0.02 0.00 -0.02 0.01 0.02 -0.01 0.04 -0.05 -0.07 19 1 0.02 -0.04 -0.03 0.02 -0.02 0.00 0.02 -0.08 -0.11 20 1 0.04 0.02 -0.04 0.03 0.04 -0.03 0.09 -0.04 -0.07 21 6 -0.02 0.02 0.02 -0.04 0.03 0.01 0.04 -0.04 -0.04 22 1 0.01 0.01 0.00 -0.04 0.03 0.01 0.06 -0.01 -0.05 23 8 -0.01 0.02 0.02 0.00 0.05 -0.02 -0.02 0.03 0.04 24 1 -0.03 0.06 -0.04 0.01 0.05 -0.02 0.03 0.17 0.11 25 1 -0.02 0.13 0.00 -0.06 0.07 -0.02 0.09 -0.02 0.04 26 8 0.12 0.16 -0.03 -0.14 -0.15 0.10 -0.03 0.01 0.03 27 6 0.00 0.02 0.14 0.03 0.07 -0.14 0.09 0.11 -0.12 28 1 -0.05 -0.02 0.20 0.13 0.14 -0.27 0.11 0.13 -0.14 29 1 0.08 0.04 0.20 -0.13 0.07 -0.21 0.08 0.01 -0.26 30 1 -0.06 0.00 0.09 0.12 0.04 -0.04 0.17 0.25 -0.11 31 6 0.10 -0.17 -0.15 0.25 -0.05 0.10 0.08 0.00 0.02 32 1 0.13 -0.25 -0.25 0.31 -0.23 0.24 0.08 0.00 0.08 33 1 0.04 -0.32 -0.10 0.34 0.01 0.06 0.14 0.00 0.01 34 1 0.18 -0.06 -0.27 0.36 0.05 0.04 0.07 0.01 -0.02 35 8 -0.01 0.03 -0.02 0.09 -0.01 -0.05 -0.15 0.17 0.31 36 1 -0.01 0.03 -0.02 0.06 -0.01 -0.08 -0.07 0.17 0.39 37 17 -0.12 -0.04 0.00 -0.10 -0.01 0.03 0.03 -0.11 0.02 38 1 0.04 0.04 -0.10 0.02 0.03 -0.07 0.04 0.08 -0.06 39 35 -0.01 -0.05 -0.01 0.01 -0.03 0.00 -0.08 -0.01 -0.02 40 35 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.05 -0.04 -0.08 10 11 12 A A A Frequencies -- 149.4972 194.3448 202.4971 Red. masses -- 12.0526 4.6938 1.8701 Frc consts -- 0.1587 0.1045 0.0452 IR Inten -- 4.8510 2.6101 1.7963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.09 0.05 -0.01 0.11 0.01 0.03 0.02 2 6 -0.04 -0.01 0.02 0.04 -0.04 0.03 0.03 0.01 -0.03 3 1 -0.03 0.03 -0.02 0.00 -0.01 -0.05 0.05 0.04 -0.04 4 1 -0.04 -0.05 0.02 0.07 -0.13 0.01 0.00 -0.02 -0.02 5 6 -0.04 -0.02 0.01 0.01 0.00 0.03 0.04 -0.01 -0.08 6 1 -0.04 -0.02 0.01 0.05 0.02 0.06 0.02 0.00 -0.15 7 6 -0.05 -0.02 0.03 -0.01 0.06 0.02 0.05 -0.04 -0.01 8 1 -0.08 -0.10 0.04 -0.04 0.02 0.02 0.10 -0.06 0.04 9 6 -0.11 0.03 0.09 0.06 0.05 0.07 0.03 -0.01 0.02 10 1 -0.15 0.08 0.03 0.22 0.04 0.21 0.03 0.01 0.01 11 6 -0.07 0.04 0.05 -0.08 0.06 0.16 0.01 0.00 0.02 12 6 -0.01 -0.02 -0.05 -0.08 0.02 0.08 0.00 -0.01 0.00 13 1 0.00 -0.11 -0.04 -0.15 -0.05 0.10 0.00 -0.02 0.01 14 6 0.01 -0.05 -0.09 -0.03 -0.03 -0.03 0.00 0.01 -0.01 15 1 0.03 -0.06 -0.10 -0.03 -0.06 -0.06 -0.01 0.01 -0.01 16 6 0.00 -0.03 0.03 -0.08 -0.07 0.01 0.00 0.01 0.00 17 1 0.12 -0.14 0.09 -0.15 -0.17 0.02 -0.01 0.00 0.00 18 6 -0.12 0.12 0.18 -0.03 -0.03 -0.08 0.01 0.02 -0.01 19 1 -0.07 0.20 0.28 -0.07 -0.05 -0.14 0.01 -0.01 -0.02 20 1 -0.27 0.10 0.17 0.02 0.00 -0.10 0.03 0.04 -0.03 21 6 -0.09 0.11 0.13 0.04 0.00 -0.02 0.00 0.03 0.02 22 1 -0.09 0.05 0.14 0.10 0.06 -0.06 0.02 0.04 0.01 23 8 -0.06 0.02 0.08 -0.08 0.05 0.18 0.01 0.03 0.03 24 1 -0.07 0.12 0.03 -0.12 0.06 0.14 0.00 0.01 0.01 25 1 -0.14 -0.02 0.10 0.13 -0.05 0.19 -0.01 0.01 0.04 26 8 -0.04 -0.02 0.01 -0.01 0.05 0.02 0.06 -0.08 -0.07 27 6 0.01 0.01 -0.06 0.03 0.12 -0.08 -0.08 0.04 -0.01 28 1 0.00 0.00 -0.05 -0.04 0.10 0.05 -0.33 0.01 0.44 29 1 0.03 -0.05 -0.13 0.16 -0.01 -0.20 0.28 -0.14 -0.09 30 1 0.04 0.09 -0.07 0.01 0.31 -0.19 -0.35 0.32 -0.36 31 6 -0.07 -0.02 0.01 -0.04 -0.03 -0.03 -0.01 0.07 0.01 32 1 -0.07 -0.01 -0.01 -0.08 0.06 0.00 0.02 0.01 -0.08 33 1 -0.08 -0.03 0.01 0.03 -0.12 -0.02 -0.15 0.21 0.01 34 1 -0.08 -0.03 0.01 -0.13 -0.07 -0.11 0.08 0.07 0.19 35 8 -0.15 0.04 0.18 0.16 0.00 -0.18 0.02 -0.03 0.04 36 1 -0.09 0.05 0.24 0.02 0.00 -0.31 0.02 -0.04 0.05 37 17 -0.04 0.33 -0.07 0.06 0.01 -0.02 -0.07 -0.02 0.03 38 1 0.02 0.04 -0.12 -0.04 0.06 0.10 0.00 -0.01 0.00 39 35 0.15 -0.15 -0.05 -0.02 -0.05 -0.05 0.00 -0.01 0.00 40 35 0.03 -0.02 -0.05 -0.01 0.01 0.02 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 226.0735 232.4793 250.4535 Red. masses -- 2.5515 1.5556 1.4579 Frc consts -- 0.0768 0.0495 0.0539 IR Inten -- 0.7832 0.2922 1.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.03 -0.02 -0.04 -0.01 -0.02 0.01 2 6 -0.09 0.09 0.15 -0.03 0.00 0.02 -0.01 -0.02 -0.01 3 1 0.05 0.02 0.36 -0.04 -0.03 0.04 -0.03 -0.01 -0.04 4 1 -0.27 0.25 0.24 -0.02 0.05 0.01 0.01 -0.05 -0.02 5 6 -0.08 -0.01 0.02 -0.03 0.01 0.06 0.00 0.00 -0.01 6 1 -0.17 -0.07 0.01 -0.03 -0.01 0.09 -0.01 0.00 -0.01 7 6 -0.02 -0.02 -0.02 -0.03 0.01 0.02 0.00 0.01 0.00 8 1 -0.02 -0.01 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 9 6 0.02 -0.02 0.01 -0.03 0.01 0.00 -0.03 0.02 -0.02 10 1 0.00 -0.02 0.00 -0.03 -0.02 0.02 -0.01 0.03 -0.01 11 6 0.06 -0.06 0.03 -0.02 0.02 -0.04 -0.06 0.04 -0.02 12 6 -0.01 -0.05 0.07 0.02 0.02 -0.05 0.01 0.03 -0.05 13 1 -0.06 -0.02 0.06 0.07 0.01 -0.05 0.05 0.01 -0.04 14 6 -0.01 -0.03 0.02 0.02 0.01 0.00 0.01 0.01 0.00 15 1 -0.04 -0.04 0.00 0.04 0.02 0.02 0.05 0.01 0.01 16 6 0.02 -0.02 -0.02 0.01 0.01 0.00 -0.02 -0.01 0.03 17 1 0.00 0.01 -0.03 0.03 0.03 0.00 -0.01 -0.03 0.03 18 6 0.03 -0.01 -0.04 -0.01 -0.01 0.03 -0.02 -0.02 0.03 19 1 0.02 -0.02 -0.05 0.00 0.02 0.05 -0.02 0.02 0.03 20 1 0.03 0.00 -0.05 -0.03 -0.04 0.06 -0.03 -0.05 0.06 21 6 0.03 0.00 -0.02 -0.02 -0.03 -0.01 0.00 -0.04 0.00 22 1 0.04 0.01 -0.03 -0.04 -0.05 0.00 0.00 -0.05 0.00 23 8 0.05 -0.06 -0.04 -0.01 -0.02 -0.05 -0.05 0.03 0.04 24 1 0.10 -0.10 0.05 0.00 0.05 -0.04 -0.09 0.07 -0.03 25 1 0.05 0.13 -0.08 -0.02 0.00 -0.06 0.03 -0.03 0.04 26 8 -0.04 -0.04 0.01 -0.03 0.04 0.05 0.01 0.02 -0.01 27 6 -0.08 0.06 -0.06 0.06 -0.02 -0.02 0.01 -0.02 0.02 28 1 -0.09 0.14 0.02 -0.22 -0.21 0.35 0.03 -0.04 -0.03 29 1 -0.08 0.02 -0.13 0.54 -0.25 -0.13 -0.02 0.01 0.05 30 1 -0.14 0.11 -0.14 -0.08 0.38 -0.32 0.04 -0.06 0.06 31 6 -0.01 -0.05 -0.01 0.02 -0.03 0.03 0.06 0.02 0.03 32 1 0.08 -0.28 -0.25 0.00 0.00 0.13 0.19 -0.34 -0.31 33 1 -0.31 0.01 0.04 0.15 -0.09 0.01 -0.42 0.23 0.09 34 1 0.24 0.10 0.14 -0.04 -0.04 -0.09 0.46 0.21 0.39 35 8 0.04 0.04 0.04 -0.03 -0.03 -0.04 -0.04 -0.02 -0.04 36 1 0.05 0.04 0.06 -0.05 -0.02 -0.06 -0.05 -0.02 -0.06 37 17 0.08 0.04 -0.04 0.04 0.00 -0.01 0.04 -0.02 -0.01 38 1 -0.01 -0.07 0.13 0.02 0.02 -0.09 0.01 0.06 -0.10 39 35 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 266.9055 284.0614 298.9313 Red. masses -- 3.8351 3.3053 2.5057 Frc consts -- 0.1610 0.1571 0.1319 IR Inten -- 8.0624 0.3384 4.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.05 0.09 0.11 -0.02 -0.03 0.00 2 6 0.02 0.02 -0.07 -0.04 0.10 0.04 0.01 0.01 0.09 3 1 -0.07 0.03 -0.17 0.00 0.13 0.05 0.12 -0.03 0.23 4 1 0.09 -0.11 -0.10 -0.13 0.03 0.07 -0.10 0.15 0.14 5 6 0.01 0.11 -0.03 -0.05 0.07 -0.07 0.04 0.00 -0.01 6 1 0.03 0.11 0.03 -0.10 0.03 -0.09 0.02 -0.01 -0.04 7 6 -0.11 0.02 -0.04 -0.07 -0.07 -0.06 0.08 0.03 -0.05 8 1 -0.14 0.00 -0.06 -0.08 -0.08 -0.06 0.13 0.06 -0.03 9 6 -0.07 -0.01 -0.03 -0.06 -0.05 -0.03 0.01 0.03 -0.08 10 1 -0.08 -0.04 -0.03 -0.06 -0.03 -0.04 -0.02 0.08 -0.13 11 6 0.03 -0.12 0.05 -0.06 -0.01 0.00 -0.04 0.00 -0.04 12 6 -0.04 -0.08 0.15 0.06 -0.04 -0.08 -0.05 0.03 0.03 13 1 -0.16 -0.02 0.14 0.20 -0.11 -0.07 -0.13 0.10 0.02 14 6 -0.02 -0.08 0.04 0.03 -0.01 0.01 -0.02 -0.02 0.01 15 1 -0.08 -0.11 -0.01 0.06 -0.02 0.02 0.00 -0.04 0.00 16 6 0.03 -0.04 0.04 0.00 -0.02 0.06 -0.04 -0.04 0.03 17 1 0.07 -0.01 0.04 -0.04 -0.09 0.07 0.01 -0.02 0.04 18 6 0.00 0.02 0.08 0.06 -0.01 -0.02 -0.07 -0.03 0.09 19 1 0.01 0.08 0.12 0.02 -0.04 -0.08 -0.06 0.10 0.14 20 1 -0.07 -0.01 0.10 0.12 0.01 -0.03 -0.16 -0.09 0.15 21 6 0.03 0.01 0.06 0.08 0.00 0.01 -0.03 -0.06 0.01 22 1 0.03 -0.02 0.06 0.14 0.01 -0.02 -0.04 -0.09 0.02 23 8 0.07 -0.09 -0.01 -0.02 0.06 0.16 -0.04 -0.04 -0.02 24 1 0.09 -0.21 0.08 -0.14 0.05 -0.04 -0.07 -0.06 -0.04 25 1 0.00 0.00 -0.01 0.15 0.12 0.14 -0.02 0.00 -0.03 26 8 -0.04 0.15 -0.03 -0.06 -0.04 -0.05 0.09 0.01 -0.04 27 6 0.01 -0.08 -0.02 -0.09 -0.10 -0.02 -0.05 0.12 -0.04 28 1 -0.10 -0.23 0.06 -0.09 -0.10 -0.04 0.02 0.28 -0.03 29 1 0.21 -0.15 -0.02 -0.11 -0.06 0.02 -0.20 0.15 -0.06 30 1 0.01 0.06 -0.08 -0.11 -0.16 -0.01 -0.12 0.03 -0.06 31 6 0.16 0.11 -0.02 0.08 0.06 -0.07 0.10 0.07 0.09 32 1 0.22 -0.07 0.00 0.04 0.15 0.23 0.06 0.16 0.41 33 1 0.13 0.18 -0.03 0.43 -0.03 -0.12 0.40 0.13 0.01 34 1 0.30 0.21 0.00 -0.09 0.02 -0.32 -0.05 -0.02 0.00 35 8 0.01 0.14 -0.05 -0.07 -0.05 -0.01 -0.06 -0.02 -0.01 36 1 0.00 0.13 -0.06 -0.06 -0.05 0.00 -0.03 -0.03 0.02 37 17 -0.05 0.00 0.02 0.05 -0.02 -0.03 0.03 -0.02 -0.01 38 1 -0.02 -0.10 0.28 0.04 -0.02 -0.24 -0.03 0.04 0.13 39 35 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.01 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 317.4568 330.6474 365.8867 Red. masses -- 3.8664 3.4256 3.1118 Frc consts -- 0.2296 0.2207 0.2454 IR Inten -- 7.5832 3.7468 6.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 -0.04 -0.02 0.04 -0.04 -0.01 -0.07 2 6 -0.08 0.08 -0.03 -0.05 -0.04 0.01 0.00 0.02 0.03 3 1 -0.05 0.05 0.03 -0.04 -0.02 0.00 0.12 -0.02 0.19 4 1 -0.11 0.13 -0.01 -0.05 -0.04 0.01 -0.13 0.18 0.10 5 6 -0.06 0.02 -0.03 -0.04 -0.07 0.00 0.03 -0.02 -0.06 6 1 -0.11 -0.01 -0.05 -0.07 -0.09 -0.02 0.01 -0.02 -0.10 7 6 0.01 -0.03 -0.01 0.06 0.00 -0.11 -0.05 -0.06 0.06 8 1 0.00 -0.02 -0.01 0.07 0.09 -0.13 -0.02 -0.18 0.13 9 6 0.04 0.01 0.04 0.06 0.05 -0.11 -0.03 0.00 0.14 10 1 0.06 0.04 0.05 0.01 0.13 -0.19 0.04 -0.05 0.21 11 6 0.01 0.05 0.06 0.01 0.02 -0.04 -0.02 0.01 0.07 12 6 -0.09 0.09 0.10 0.00 0.08 0.02 0.02 -0.10 -0.12 13 1 -0.27 0.14 0.10 -0.07 0.14 0.01 0.27 -0.29 -0.08 14 6 -0.04 0.10 -0.03 0.03 0.01 0.00 -0.07 0.00 -0.03 15 1 -0.12 0.10 -0.07 0.07 0.00 0.01 -0.08 0.01 -0.02 16 6 0.04 0.16 0.03 -0.03 -0.04 -0.01 -0.05 0.02 -0.02 17 1 0.14 0.16 0.05 -0.10 -0.07 -0.02 -0.01 0.02 -0.01 18 6 -0.02 0.09 0.16 -0.01 -0.06 -0.07 -0.10 0.02 0.03 19 1 0.02 0.31 0.27 -0.02 -0.16 -0.11 -0.09 0.16 0.08 20 1 -0.14 -0.08 0.34 0.07 0.00 -0.13 -0.20 -0.06 0.11 21 6 0.02 -0.04 -0.04 -0.04 -0.02 0.00 -0.05 -0.02 -0.05 22 1 0.00 -0.12 -0.02 -0.03 0.01 -0.01 -0.08 -0.02 -0.04 23 8 0.02 0.14 -0.02 -0.05 0.03 0.06 -0.05 -0.02 -0.04 24 1 0.05 0.00 0.08 -0.09 -0.04 -0.06 0.02 0.15 0.07 25 1 0.07 0.08 -0.04 -0.02 -0.03 0.06 -0.03 0.01 -0.08 26 8 -0.03 -0.06 0.00 -0.01 -0.08 -0.01 0.06 -0.02 -0.07 27 6 0.01 -0.09 0.07 0.02 -0.14 0.11 0.00 -0.05 0.01 28 1 -0.03 -0.17 0.07 -0.13 -0.33 0.24 0.04 -0.04 -0.05 29 1 0.07 -0.04 0.16 0.26 -0.08 0.30 -0.05 -0.05 -0.02 30 1 -0.01 -0.14 0.08 -0.10 -0.19 0.03 0.06 -0.04 0.06 31 6 -0.03 0.00 -0.06 0.01 -0.03 0.10 0.03 0.04 0.00 32 1 -0.03 0.01 -0.04 0.00 -0.02 0.25 0.01 0.08 0.10 33 1 0.02 -0.07 -0.05 0.13 0.06 0.05 0.10 0.10 -0.03 34 1 -0.05 0.01 -0.13 -0.03 -0.07 0.11 -0.02 0.00 0.02 35 8 0.03 -0.03 0.03 0.07 0.23 0.04 0.14 0.15 -0.03 36 1 0.01 -0.05 0.03 0.13 0.17 0.12 0.06 0.18 -0.11 37 17 0.06 -0.10 0.00 0.02 0.03 -0.02 0.02 -0.03 0.01 38 1 -0.05 0.09 0.28 0.03 0.09 0.11 -0.06 -0.11 -0.42 39 35 0.01 -0.05 -0.04 -0.01 0.00 -0.01 0.02 0.01 0.02 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 374.2286 415.2258 448.0338 Red. masses -- 3.6232 3.9691 3.3567 Frc consts -- 0.2990 0.4032 0.3970 IR Inten -- 2.0933 1.8155 8.4941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 -0.11 0.02 -0.03 -0.09 0.00 -0.04 2 6 -0.04 0.03 0.00 -0.13 0.07 -0.11 -0.09 -0.02 -0.04 3 1 0.09 0.01 0.14 -0.29 0.11 -0.31 -0.19 0.00 -0.17 4 1 -0.17 0.15 0.06 0.05 -0.10 -0.20 0.07 -0.08 -0.12 5 6 0.00 -0.03 -0.09 -0.09 0.14 -0.02 -0.07 -0.06 0.05 6 1 -0.03 -0.03 -0.14 -0.14 0.11 -0.05 -0.11 -0.10 0.08 7 6 -0.03 -0.03 0.06 0.10 0.05 -0.01 -0.01 -0.04 -0.02 8 1 -0.01 -0.16 0.13 0.09 0.12 -0.04 0.01 -0.09 0.01 9 6 -0.07 0.07 0.13 0.15 -0.02 0.03 -0.01 -0.03 0.02 10 1 0.04 0.06 0.22 0.17 0.03 0.02 0.00 -0.03 0.03 11 6 -0.04 0.11 0.11 0.02 -0.01 0.04 0.02 -0.04 0.05 12 6 0.06 0.12 0.11 0.01 -0.04 -0.01 0.00 -0.08 0.02 13 1 -0.08 0.11 0.11 0.05 -0.09 0.00 0.12 -0.15 0.03 14 6 0.16 -0.01 0.02 0.01 -0.06 0.00 -0.06 0.06 0.04 15 1 0.20 -0.02 0.03 0.04 -0.07 0.01 -0.16 0.06 -0.01 16 6 0.09 -0.07 -0.03 -0.04 -0.10 -0.01 0.04 0.15 0.04 17 1 0.07 -0.05 -0.04 -0.05 -0.11 -0.01 0.00 0.15 0.04 18 6 0.09 -0.10 -0.02 -0.06 -0.11 0.01 0.13 -0.04 -0.02 19 1 0.11 -0.25 -0.02 -0.05 -0.13 0.03 0.11 -0.35 -0.13 20 1 0.15 -0.01 -0.11 -0.09 -0.10 -0.01 0.41 0.06 -0.10 21 6 -0.04 -0.04 0.05 -0.10 -0.08 0.02 -0.07 -0.05 0.02 22 1 -0.11 -0.07 0.09 -0.14 -0.10 0.04 -0.10 -0.10 0.05 23 8 0.00 -0.06 -0.07 -0.06 -0.04 0.01 0.00 0.09 0.02 24 1 0.11 0.13 0.16 -0.02 0.01 0.02 0.02 -0.05 0.05 25 1 -0.09 0.02 -0.10 -0.07 0.05 -0.02 -0.06 -0.02 0.01 26 8 0.03 -0.06 -0.08 0.01 0.04 0.01 0.12 0.17 -0.07 27 6 0.01 -0.05 0.04 0.05 0.07 0.06 -0.05 -0.01 -0.04 28 1 0.05 -0.10 -0.06 0.03 0.06 0.09 -0.01 0.10 -0.03 29 1 -0.02 -0.02 0.07 0.08 0.10 0.12 -0.15 -0.01 -0.08 30 1 0.09 -0.09 0.12 0.00 0.01 0.05 -0.09 -0.04 -0.06 31 6 0.03 0.05 -0.01 0.04 0.09 -0.13 0.00 -0.06 0.12 32 1 0.01 0.07 0.13 0.07 -0.02 -0.12 0.00 -0.08 0.29 33 1 0.13 0.14 -0.05 0.09 -0.03 -0.11 0.10 0.08 0.07 34 1 -0.02 0.00 0.02 0.11 0.21 -0.30 0.00 -0.07 0.17 35 8 -0.02 -0.06 -0.09 0.10 -0.09 0.14 0.01 -0.02 0.01 36 1 -0.13 -0.02 -0.20 0.12 -0.15 0.18 -0.01 -0.03 0.00 37 17 -0.01 0.06 0.00 0.03 0.02 -0.02 0.02 0.02 -0.01 38 1 0.15 0.23 0.21 0.00 -0.04 -0.06 -0.05 -0.12 -0.11 39 35 -0.03 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 487.8996 499.3428 510.5054 Red. masses -- 2.7980 2.8837 3.4440 Frc consts -- 0.3924 0.4236 0.5288 IR Inten -- 12.9104 0.8229 10.9780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.05 -0.02 -0.02 -0.08 0.20 0.03 2 6 -0.03 -0.04 0.03 0.08 0.00 0.03 -0.03 0.17 -0.10 3 1 0.11 -0.10 0.21 0.18 -0.03 0.15 -0.08 0.38 -0.38 4 1 -0.23 0.07 0.12 -0.02 0.14 0.08 0.20 -0.04 -0.21 5 6 -0.03 -0.04 -0.11 0.10 0.07 0.00 0.05 -0.07 0.01 6 1 -0.02 -0.04 -0.11 0.16 0.13 -0.02 -0.05 -0.13 -0.02 7 6 0.02 0.16 -0.02 -0.03 -0.05 0.08 0.05 0.01 0.08 8 1 0.05 0.23 -0.02 -0.02 -0.05 0.09 0.12 0.00 0.14 9 6 0.02 0.08 -0.03 -0.01 -0.08 -0.01 -0.08 0.01 -0.04 10 1 0.03 0.12 -0.04 -0.07 -0.19 -0.01 -0.12 -0.03 -0.05 11 6 0.02 -0.02 0.05 -0.03 -0.02 -0.12 -0.05 -0.05 -0.03 12 6 0.00 -0.11 0.00 -0.06 0.05 -0.03 -0.02 -0.07 0.02 13 1 0.20 -0.22 0.02 -0.06 0.19 -0.06 -0.01 -0.05 0.01 14 6 -0.10 0.01 0.07 -0.06 0.05 0.09 -0.02 -0.08 0.04 15 1 -0.16 -0.01 0.03 -0.03 0.02 0.07 -0.04 -0.09 0.02 16 6 -0.03 0.08 0.06 -0.04 0.07 0.12 0.02 -0.04 0.03 17 1 -0.05 0.13 0.05 -0.06 0.14 0.10 0.04 -0.03 0.03 18 6 0.04 0.01 -0.01 0.08 -0.10 0.03 0.04 0.00 0.04 19 1 0.00 -0.12 -0.12 0.03 -0.38 -0.12 0.03 0.01 0.04 20 1 0.21 0.06 -0.05 0.38 0.00 -0.05 0.02 0.00 0.03 21 6 0.02 0.00 0.01 -0.06 -0.07 0.06 0.00 0.02 0.04 22 1 0.01 0.00 0.01 -0.12 -0.14 0.10 0.01 -0.05 0.04 23 8 0.02 -0.02 0.00 -0.04 0.02 -0.01 0.00 -0.03 0.01 24 1 0.03 -0.03 0.06 -0.10 -0.02 -0.14 -0.04 -0.10 -0.02 25 1 0.01 -0.06 0.00 -0.07 -0.05 -0.01 -0.04 0.28 -0.02 26 8 -0.09 -0.06 -0.05 -0.02 -0.06 0.07 0.05 -0.11 0.00 27 6 0.12 0.09 0.09 0.01 0.01 -0.01 0.08 0.09 0.06 28 1 0.06 -0.15 0.02 0.04 0.07 -0.02 0.11 0.12 0.03 29 1 0.29 0.12 0.21 -0.03 -0.07 -0.13 0.07 0.03 -0.03 30 1 0.22 0.10 0.17 0.05 0.11 -0.02 0.14 0.17 0.07 31 6 0.02 0.03 -0.02 0.02 0.07 -0.10 -0.06 -0.06 0.04 32 1 0.02 0.00 0.09 0.02 0.11 -0.25 -0.11 0.09 -0.04 33 1 0.07 0.16 -0.06 -0.06 -0.07 -0.04 -0.13 -0.05 0.05 34 1 0.03 0.01 0.05 0.02 0.09 -0.16 -0.15 -0.16 0.12 35 8 -0.06 -0.04 -0.02 0.04 0.06 0.01 -0.06 0.08 -0.09 36 1 -0.08 -0.08 -0.01 0.10 0.13 0.03 -0.05 0.15 -0.11 37 17 -0.01 0.01 0.00 0.00 0.02 -0.01 0.04 -0.04 -0.03 38 1 -0.10 -0.18 -0.20 -0.06 0.01 0.06 -0.01 -0.06 0.02 39 35 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 526.3442 565.0228 577.1622 Red. masses -- 2.9175 3.7817 3.7871 Frc consts -- 0.4762 0.7113 0.7433 IR Inten -- 14.0985 25.2338 16.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.10 0.06 0.00 0.06 -0.12 0.06 -0.06 2 6 0.06 0.03 -0.01 -0.09 0.00 -0.01 0.08 0.04 -0.01 3 1 -0.01 0.00 -0.04 -0.23 0.03 -0.18 0.30 0.09 0.14 4 1 0.16 0.07 -0.05 0.03 -0.20 -0.07 -0.07 0.24 0.06 5 6 0.05 0.07 0.10 -0.10 -0.01 -0.01 0.11 -0.07 -0.05 6 1 0.06 0.08 0.09 -0.17 -0.05 -0.05 0.18 -0.06 0.06 7 6 0.10 -0.04 -0.12 -0.01 -0.04 0.06 -0.10 0.06 0.01 8 1 0.03 -0.01 -0.18 0.02 -0.10 0.11 -0.10 0.14 -0.02 9 6 0.01 0.09 -0.03 -0.01 -0.02 0.05 0.03 -0.08 -0.06 10 1 0.09 0.32 -0.06 -0.02 -0.12 0.08 -0.02 -0.17 -0.06 11 6 -0.07 0.04 0.13 0.02 0.03 -0.08 0.06 -0.09 0.00 12 6 0.08 -0.04 0.06 0.07 0.13 0.00 0.17 0.00 0.12 13 1 0.35 -0.23 0.09 0.24 0.27 -0.03 0.23 0.04 0.11 14 6 0.01 0.00 0.13 0.01 0.06 0.26 0.13 0.03 0.11 15 1 0.00 -0.03 0.09 0.20 -0.01 0.26 0.12 0.00 0.08 16 6 -0.01 0.04 0.05 -0.14 -0.01 0.14 0.01 0.02 -0.02 17 1 -0.03 0.09 0.04 -0.22 0.19 0.07 -0.10 -0.05 -0.01 18 6 0.01 0.03 0.00 -0.09 0.07 -0.04 -0.08 0.03 -0.04 19 1 -0.02 0.02 -0.04 -0.19 0.15 -0.17 -0.06 0.15 0.04 20 1 0.06 0.01 0.03 -0.04 0.05 -0.02 -0.19 -0.05 0.04 21 6 -0.02 0.01 -0.05 0.07 0.07 -0.04 -0.12 0.02 -0.10 22 1 -0.07 -0.02 -0.02 0.14 0.14 -0.08 -0.15 0.02 -0.10 23 8 -0.05 -0.06 -0.03 0.04 -0.11 -0.05 -0.09 0.05 0.10 24 1 -0.03 0.01 0.15 0.06 0.07 -0.08 -0.10 -0.18 -0.04 25 1 0.00 0.01 -0.09 0.04 0.05 -0.01 -0.08 0.02 0.02 26 8 0.00 -0.05 0.10 0.05 0.01 -0.05 -0.08 0.07 -0.03 27 6 -0.07 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 -0.02 28 1 -0.09 0.05 0.10 0.04 0.04 -0.01 -0.02 -0.13 -0.10 29 1 -0.11 0.05 0.08 -0.03 -0.03 -0.05 0.08 -0.05 -0.05 30 1 -0.27 -0.23 -0.13 0.04 0.05 0.02 0.12 0.09 0.04 31 6 -0.01 0.00 -0.02 -0.01 -0.02 0.02 0.00 -0.01 0.02 32 1 -0.01 0.02 -0.20 0.02 -0.10 0.14 -0.05 0.13 -0.01 33 1 -0.10 -0.20 0.05 0.08 0.03 -0.01 -0.08 0.11 0.00 34 1 -0.01 0.03 -0.12 0.03 0.03 -0.02 -0.09 -0.15 0.21 35 8 -0.05 0.02 -0.04 0.03 -0.02 0.02 0.02 -0.06 0.05 36 1 -0.11 -0.09 -0.04 0.07 0.11 -0.01 0.13 0.02 0.11 37 17 -0.01 0.00 0.01 0.00 -0.01 0.00 0.02 -0.02 0.00 38 1 0.03 0.01 -0.28 0.02 0.06 -0.04 0.16 0.00 0.06 39 35 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.02 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 603.8702 627.6274 640.8105 Red. masses -- 3.1891 4.6965 1.1477 Frc consts -- 0.6852 1.0900 0.2777 IR Inten -- 18.3787 40.3105 154.7641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.01 -0.05 0.05 0.26 0.00 0.01 -0.01 2 6 -0.07 -0.08 0.02 0.06 0.00 0.06 0.01 0.01 0.00 3 1 -0.20 -0.17 0.02 0.05 0.21 -0.18 0.02 0.01 0.00 4 1 -0.04 -0.09 0.01 0.16 -0.22 0.01 0.00 0.01 0.00 5 6 -0.08 0.07 0.03 0.07 0.01 0.01 0.01 -0.01 0.00 6 1 -0.11 0.09 -0.09 0.09 0.02 0.01 0.01 -0.01 0.01 7 6 0.07 -0.06 0.08 -0.01 0.00 -0.04 0.00 0.01 -0.03 8 1 0.12 -0.10 0.13 -0.04 -0.04 -0.04 -0.02 0.03 -0.05 9 6 -0.08 -0.03 -0.04 -0.02 0.09 0.03 0.02 0.01 0.01 10 1 -0.16 -0.09 -0.08 -0.02 0.11 0.02 0.05 0.04 0.02 11 6 0.06 -0.09 0.00 0.21 0.01 0.05 -0.02 0.02 0.02 12 6 0.10 -0.04 0.08 0.05 0.01 0.02 -0.02 0.00 -0.01 13 1 0.07 -0.03 0.08 0.13 -0.05 0.03 -0.02 -0.03 -0.01 14 6 0.07 0.06 -0.02 -0.05 0.19 -0.03 -0.01 -0.02 -0.01 15 1 -0.04 0.07 -0.05 -0.12 0.20 -0.04 0.00 -0.02 -0.01 16 6 0.04 0.07 -0.08 -0.07 0.08 -0.11 0.00 -0.01 0.01 17 1 -0.02 -0.03 -0.07 -0.12 0.15 -0.14 0.02 -0.01 0.02 18 6 -0.04 0.01 -0.04 -0.16 -0.15 -0.02 0.02 0.01 0.01 19 1 0.01 0.11 0.05 -0.08 -0.23 0.08 0.01 -0.02 -0.01 20 1 -0.13 -0.06 0.03 -0.14 -0.09 -0.08 0.04 0.03 -0.01 21 6 -0.04 -0.03 -0.10 -0.11 -0.03 0.15 0.01 0.01 0.01 22 1 -0.04 0.03 -0.10 0.04 0.06 0.06 0.00 -0.01 0.02 23 8 -0.02 0.07 0.08 0.08 -0.04 -0.06 -0.01 -0.01 -0.01 24 1 -0.02 -0.14 -0.02 0.29 0.05 0.07 0.00 0.02 0.02 25 1 0.07 -0.14 0.08 -0.18 0.11 0.11 -0.01 0.01 -0.02 26 8 0.07 -0.09 0.03 -0.02 -0.02 0.02 -0.01 0.02 0.00 27 6 0.05 0.06 0.05 -0.04 -0.05 -0.03 -0.01 -0.01 -0.01 28 1 0.11 0.22 0.08 -0.06 -0.07 -0.02 -0.02 -0.03 0.01 29 1 -0.04 -0.01 -0.09 -0.03 0.00 0.03 0.01 0.02 0.04 30 1 0.04 0.13 0.00 -0.08 -0.11 -0.04 -0.03 -0.05 -0.01 31 6 0.02 0.06 -0.05 0.01 0.03 -0.02 0.00 -0.01 0.01 32 1 0.06 -0.08 -0.03 0.00 0.09 -0.09 -0.01 0.01 0.01 33 1 0.09 -0.07 -0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 34 1 0.10 0.19 -0.25 -0.02 0.00 -0.01 -0.01 -0.02 0.03 35 8 -0.09 0.04 -0.09 -0.07 -0.03 -0.05 -0.01 -0.06 0.01 36 1 0.12 0.48 -0.12 -0.03 0.13 -0.10 0.46 0.87 -0.03 37 17 -0.01 0.02 0.02 0.04 -0.03 -0.04 0.00 0.00 0.00 38 1 0.09 -0.06 0.08 -0.07 -0.17 -0.04 0.00 0.04 -0.03 39 35 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 649.1595 723.4471 740.0461 Red. masses -- 4.4889 4.1075 3.1073 Frc consts -- 1.1145 1.2666 1.0027 IR Inten -- 28.8946 60.5513 16.4419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 0.04 0.02 -0.03 -0.05 -0.01 -0.02 -0.12 2 6 0.00 -0.11 0.05 -0.03 -0.05 -0.06 -0.02 0.04 -0.09 3 1 -0.04 -0.11 0.01 0.10 -0.19 0.22 0.08 -0.08 0.15 4 1 -0.01 -0.15 0.05 -0.20 0.23 0.03 -0.13 0.31 -0.03 5 6 -0.04 0.03 0.00 -0.02 0.01 0.00 0.01 0.01 0.02 6 1 0.00 0.08 -0.04 0.02 0.04 0.02 0.01 0.00 0.04 7 6 0.02 -0.01 0.00 0.02 -0.03 0.02 0.02 -0.01 -0.01 8 1 0.02 -0.02 0.01 0.02 -0.01 0.01 0.00 -0.06 -0.01 9 6 0.00 0.00 0.01 0.00 -0.03 -0.03 -0.02 0.06 0.04 10 1 0.01 0.01 0.02 0.00 -0.02 -0.03 -0.05 0.07 0.01 11 6 -0.01 0.00 0.00 -0.10 0.02 0.00 0.19 0.00 0.01 12 6 0.01 0.01 0.00 0.00 -0.01 0.06 0.03 -0.04 -0.04 13 1 -0.13 0.05 -0.01 0.30 -0.10 0.07 -0.24 0.03 -0.05 14 6 0.04 -0.03 -0.07 -0.01 -0.08 0.16 0.02 -0.03 -0.09 15 1 0.07 -0.03 -0.07 -0.11 -0.03 0.18 0.26 -0.13 -0.09 16 6 0.06 0.06 0.02 -0.01 -0.13 -0.12 -0.14 -0.09 0.19 17 1 0.10 -0.09 0.07 -0.04 0.05 -0.18 -0.07 -0.10 0.21 18 6 0.05 0.25 -0.01 -0.06 -0.03 -0.01 -0.09 0.02 0.00 19 1 0.04 -0.10 -0.12 0.03 -0.02 0.13 -0.25 -0.15 -0.28 20 1 0.24 0.46 -0.22 -0.26 0.11 -0.19 0.17 0.13 -0.10 21 6 -0.15 0.24 0.10 0.02 0.12 0.25 -0.03 0.02 0.00 22 1 -0.09 0.12 0.08 0.04 0.12 0.24 -0.09 -0.01 0.04 23 8 -0.05 -0.13 0.03 0.09 0.24 -0.06 0.09 0.09 0.05 24 1 -0.05 0.04 -0.02 -0.02 -0.09 0.04 0.26 0.09 0.02 25 1 -0.37 -0.17 0.05 -0.18 -0.19 -0.01 -0.02 -0.09 -0.05 26 8 0.01 -0.01 0.01 0.01 0.02 0.03 0.01 0.00 0.02 27 6 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 28 1 0.01 0.03 0.02 0.03 0.08 0.04 -0.01 0.02 0.03 29 1 -0.01 0.01 0.00 -0.03 -0.02 -0.04 -0.03 0.01 0.02 30 1 -0.01 0.00 -0.01 -0.01 0.03 -0.02 -0.07 -0.07 -0.04 31 6 0.02 0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 32 1 0.05 -0.06 0.01 0.01 -0.03 0.00 -0.01 0.04 -0.05 33 1 0.07 0.02 -0.05 0.00 -0.02 0.01 -0.04 -0.07 0.04 34 1 0.09 0.14 -0.13 0.02 0.03 -0.03 -0.03 -0.03 0.00 35 8 0.01 0.01 0.00 0.00 0.01 0.00 -0.06 0.00 -0.04 36 1 -0.05 -0.10 0.00 0.03 0.03 0.02 -0.09 0.04 -0.09 37 17 0.07 -0.11 -0.07 0.02 -0.04 -0.04 0.00 -0.01 0.00 38 1 0.07 0.06 0.12 -0.04 0.04 -0.25 0.03 -0.15 0.26 39 35 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 766.0844 834.0054 858.8985 Red. masses -- 3.9507 4.0174 3.3497 Frc consts -- 1.3661 1.6464 1.4559 IR Inten -- 6.0871 142.7535 75.7165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.05 -0.04 -0.01 -0.14 -0.05 0.02 0.09 2 6 0.02 -0.05 0.05 -0.06 0.04 -0.13 -0.05 -0.04 0.00 3 1 -0.01 0.00 -0.03 0.11 -0.09 0.17 0.06 0.05 -0.01 4 1 0.06 -0.10 0.03 -0.30 0.31 -0.02 -0.17 -0.11 0.05 5 6 0.01 0.01 0.01 0.02 -0.01 -0.02 0.02 -0.08 -0.06 6 1 0.04 0.04 -0.01 0.03 -0.03 0.07 0.05 -0.12 0.12 7 6 0.01 0.02 -0.02 0.05 -0.04 0.01 0.06 -0.07 0.02 8 1 -0.03 -0.07 -0.01 -0.01 -0.06 -0.03 -0.03 -0.03 -0.07 9 6 0.00 0.10 0.09 0.00 0.00 0.01 0.00 -0.05 -0.04 10 1 0.00 0.09 0.09 -0.01 0.03 0.00 0.03 0.04 -0.05 11 6 0.11 0.08 -0.09 0.00 0.01 -0.01 -0.14 0.03 0.04 12 6 -0.09 -0.03 -0.09 -0.02 0.06 -0.06 -0.03 0.05 0.02 13 1 -0.14 0.23 -0.13 -0.02 0.19 -0.08 0.08 -0.16 0.05 14 6 -0.09 -0.21 0.22 -0.09 0.14 0.03 0.02 -0.02 -0.05 15 1 -0.10 -0.14 0.31 -0.15 0.18 0.04 0.09 -0.05 -0.07 16 6 0.11 -0.03 -0.06 0.04 0.04 -0.12 -0.01 0.00 0.07 17 1 0.00 0.01 -0.09 -0.24 -0.16 -0.12 0.08 0.08 0.06 18 6 0.07 0.03 -0.04 0.03 -0.03 -0.03 -0.04 0.02 -0.03 19 1 0.20 0.20 0.20 0.14 0.17 0.17 -0.05 -0.02 -0.06 20 1 -0.18 -0.11 0.10 -0.24 -0.07 -0.01 0.06 -0.03 0.04 21 6 -0.13 -0.03 -0.14 0.06 0.00 0.10 -0.11 -0.05 -0.12 22 1 -0.11 -0.04 -0.15 0.02 -0.02 0.13 -0.01 0.00 -0.19 23 8 0.08 0.06 0.07 0.09 -0.20 0.24 0.23 0.00 -0.01 24 1 0.17 0.31 -0.10 -0.06 0.12 -0.04 0.06 -0.16 0.13 25 1 -0.05 -0.03 0.11 0.03 -0.16 0.06 -0.03 0.04 0.08 26 8 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.06 0.07 0.08 27 6 -0.02 -0.03 -0.03 0.03 -0.01 0.01 0.06 -0.01 0.03 28 1 -0.06 -0.08 -0.01 0.04 0.15 0.11 0.12 0.32 0.20 29 1 0.00 0.04 0.08 -0.07 0.01 -0.01 -0.15 -0.03 -0.08 30 1 -0.07 -0.13 -0.03 -0.10 -0.05 -0.08 -0.13 -0.01 -0.12 31 6 0.01 0.02 -0.01 0.01 -0.02 0.00 0.03 0.03 -0.09 32 1 0.02 -0.01 -0.01 -0.02 0.08 -0.03 -0.03 0.18 0.02 33 1 0.02 -0.01 -0.01 -0.05 0.02 0.00 -0.01 0.34 -0.16 34 1 0.03 0.05 -0.05 -0.05 -0.10 0.09 -0.04 -0.12 0.19 35 8 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.00 36 1 -0.07 0.05 -0.09 -0.01 0.03 -0.02 0.04 0.01 0.04 37 17 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 38 1 -0.08 -0.12 0.19 -0.10 -0.10 0.04 0.02 0.22 -0.23 39 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 863.9711 899.7165 925.9258 Red. masses -- 2.9499 2.2119 2.0458 Frc consts -- 1.2973 1.0549 1.0334 IR Inten -- 132.7371 45.9317 15.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.10 -0.03 -0.02 0.01 0.06 -0.06 0.01 2 6 0.06 0.01 0.07 -0.07 -0.01 -0.01 -0.11 0.03 -0.01 3 1 -0.13 -0.01 -0.08 -0.07 -0.01 0.00 -0.18 -0.03 -0.01 4 1 0.29 -0.04 -0.03 -0.07 -0.01 -0.01 -0.09 -0.03 -0.02 5 6 0.00 0.06 0.08 0.02 -0.03 0.01 0.05 -0.02 0.03 6 1 -0.04 0.11 -0.12 -0.01 -0.07 0.06 -0.06 -0.15 0.13 7 6 -0.08 0.07 0.00 -0.03 0.00 0.09 0.00 0.04 0.03 8 1 0.08 0.17 0.09 0.14 0.19 0.14 0.10 0.14 0.07 9 6 0.01 -0.03 -0.05 0.07 0.04 -0.10 0.03 0.04 -0.01 10 1 0.03 -0.04 -0.02 0.03 0.06 -0.14 0.07 0.10 0.00 11 6 -0.11 0.02 0.02 0.13 0.04 0.04 -0.08 0.03 -0.02 12 6 -0.02 0.05 0.01 -0.06 0.08 0.03 0.06 -0.07 -0.01 13 1 0.08 -0.08 0.03 0.25 -0.14 0.07 -0.18 0.10 -0.04 14 6 -0.01 0.03 -0.03 -0.06 0.01 -0.01 0.02 -0.08 0.02 15 1 0.01 0.01 -0.05 0.01 -0.01 0.00 -0.14 -0.03 0.01 16 6 -0.01 -0.02 0.01 -0.01 -0.09 0.00 0.03 0.11 -0.03 17 1 -0.04 -0.03 0.01 0.02 -0.17 0.02 0.06 0.15 -0.04 18 6 -0.04 -0.01 -0.01 0.08 0.06 0.01 -0.11 0.01 0.00 19 1 -0.02 -0.06 0.01 0.08 0.11 0.01 -0.12 -0.20 -0.07 20 1 -0.02 0.01 -0.03 0.01 0.05 0.01 0.08 0.11 -0.10 21 6 -0.10 -0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.03 22 1 -0.14 -0.05 0.01 -0.02 -0.09 0.02 0.06 0.07 -0.01 23 8 0.21 -0.02 0.08 -0.04 -0.01 -0.01 0.01 -0.01 0.01 24 1 0.00 -0.11 0.07 0.10 -0.09 0.05 -0.12 0.13 -0.05 25 1 0.06 -0.01 -0.02 -0.04 -0.01 -0.01 0.14 -0.04 0.03 26 8 0.05 -0.08 -0.10 0.04 0.00 0.03 0.04 -0.01 0.02 27 6 -0.07 0.02 -0.02 -0.08 -0.07 0.01 -0.07 -0.03 -0.03 28 1 -0.10 -0.35 -0.27 0.02 -0.09 -0.21 -0.06 -0.20 -0.18 29 1 0.16 -0.06 -0.02 -0.09 -0.33 -0.34 0.02 -0.12 -0.10 30 1 0.25 0.16 0.18 0.19 0.26 0.07 0.11 0.08 0.07 31 6 -0.02 0.00 0.06 0.03 0.03 -0.04 0.07 0.03 -0.03 32 1 0.03 -0.16 -0.02 -0.01 0.17 -0.09 -0.04 0.38 -0.21 33 1 0.03 -0.28 0.12 -0.04 0.08 -0.03 -0.13 0.06 0.00 34 1 0.06 0.16 -0.20 -0.05 -0.06 0.04 -0.14 -0.20 0.13 35 8 0.01 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 36 1 0.06 0.01 0.06 0.05 -0.03 0.07 0.01 0.00 0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.11 -0.16 -0.21 -0.02 -0.32 0.22 0.06 0.26 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 934.9743 944.6316 947.8031 Red. masses -- 1.8536 2.2416 1.8035 Frc consts -- 0.9547 1.1785 0.9546 IR Inten -- 13.0797 35.8295 29.6535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.13 0.16 -0.02 -0.02 0.02 -0.05 0.06 2 6 0.02 0.00 0.16 0.06 0.07 -0.01 -0.09 0.02 -0.03 3 1 -0.30 0.04 -0.18 0.05 0.07 -0.02 -0.08 -0.04 0.04 4 1 0.42 -0.21 -0.03 0.04 0.01 -0.01 -0.17 0.01 0.00 5 6 -0.01 -0.07 0.03 -0.03 0.02 -0.05 0.06 0.03 0.04 6 1 -0.16 -0.22 0.11 -0.05 0.02 -0.08 0.00 -0.04 0.08 7 6 0.00 0.01 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.06 8 1 -0.07 -0.05 -0.05 -0.03 -0.04 -0.01 -0.10 -0.15 -0.06 9 6 -0.02 -0.01 0.02 0.01 0.00 -0.03 -0.06 -0.04 0.06 10 1 -0.04 -0.05 0.03 -0.01 -0.01 -0.04 -0.10 -0.18 0.07 11 6 0.02 -0.02 -0.01 0.06 0.01 0.02 0.02 -0.05 -0.02 12 6 0.00 0.01 -0.01 -0.02 0.07 0.00 -0.03 0.07 0.03 13 1 0.02 0.04 -0.01 0.13 0.05 0.00 0.21 -0.01 0.04 14 6 -0.01 0.04 0.01 -0.03 -0.07 0.03 -0.01 0.02 -0.01 15 1 0.02 0.04 0.02 -0.08 0.00 0.08 0.02 0.03 0.01 16 6 -0.02 -0.05 -0.02 0.04 0.01 -0.09 0.00 -0.05 -0.02 17 1 -0.08 -0.09 -0.02 0.15 -0.08 -0.04 0.06 -0.10 0.00 18 6 0.01 0.02 0.01 -0.09 0.06 0.09 0.02 0.07 0.02 19 1 0.00 0.03 0.00 -0.05 -0.50 0.01 0.04 -0.05 0.00 20 1 -0.04 0.08 -0.06 0.24 0.30 -0.16 0.07 0.12 -0.04 21 6 0.01 0.00 0.05 -0.11 -0.03 -0.01 -0.03 -0.03 -0.03 22 1 -0.15 -0.11 0.15 -0.20 -0.13 0.05 -0.03 -0.09 -0.02 23 8 0.00 0.03 0.03 -0.03 -0.02 0.03 0.00 0.01 -0.01 24 1 0.03 -0.01 -0.01 0.02 0.02 0.00 0.03 -0.15 0.00 25 1 0.12 0.07 -0.14 0.38 0.07 0.02 0.05 -0.05 0.07 26 8 -0.02 -0.01 0.01 -0.03 0.02 -0.01 0.02 -0.02 -0.03 27 6 0.02 0.02 -0.01 0.03 -0.01 0.04 0.03 0.06 -0.04 28 1 -0.02 0.01 0.06 0.10 0.20 0.10 -0.10 -0.12 0.05 29 1 0.03 0.10 0.11 -0.10 -0.06 -0.09 0.15 0.28 0.31 30 1 -0.06 -0.10 -0.03 -0.03 0.05 -0.05 -0.09 -0.22 0.00 31 6 0.02 0.04 -0.11 -0.03 -0.05 0.03 0.07 0.01 0.04 32 1 -0.03 0.19 0.05 0.00 -0.16 0.12 -0.02 0.32 -0.28 33 1 0.01 0.42 -0.21 0.03 -0.01 0.01 -0.16 -0.21 0.15 34 1 -0.03 -0.11 0.20 0.02 -0.01 0.03 -0.15 -0.15 0.02 35 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 36 1 -0.02 0.01 -0.02 0.01 -0.02 0.02 -0.04 0.00 -0.05 37 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.05 -0.08 0.01 -0.03 0.10 -0.13 -0.11 0.04 -0.22 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 975.4921 1013.0270 1019.6110 Red. masses -- 2.4436 1.8653 2.6081 Frc consts -- 1.3700 1.1278 1.5975 IR Inten -- 27.4585 34.2724 36.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.03 0.01 -0.01 0.12 -0.02 0.04 2 6 -0.01 0.01 0.01 0.02 0.01 -0.04 0.01 0.04 -0.06 3 1 -0.08 -0.03 0.00 0.09 -0.02 0.05 0.05 -0.03 0.05 4 1 0.03 0.00 -0.01 0.05 0.20 -0.04 -0.09 0.08 -0.01 5 6 0.01 0.01 0.02 -0.04 -0.04 0.03 -0.05 0.00 -0.01 6 1 -0.06 -0.05 0.04 -0.01 -0.03 0.07 -0.09 -0.06 0.06 7 6 -0.02 -0.01 -0.04 0.03 0.04 0.02 0.05 0.03 0.02 8 1 0.01 0.08 -0.06 0.04 -0.05 0.06 0.13 0.09 0.06 9 6 0.00 -0.07 -0.03 -0.01 0.00 0.04 0.00 0.02 0.04 10 1 0.00 0.00 -0.05 -0.09 -0.14 0.03 0.03 0.06 0.04 11 6 0.06 -0.08 0.16 0.04 -0.04 -0.02 -0.07 -0.03 -0.03 12 6 -0.14 0.05 -0.15 -0.04 0.08 0.02 -0.05 -0.08 -0.02 13 1 -0.30 -0.14 -0.12 0.19 -0.02 0.04 -0.12 -0.04 -0.02 14 6 0.09 -0.04 0.06 -0.01 -0.08 -0.02 0.06 0.15 0.03 15 1 0.59 -0.02 0.27 -0.08 -0.07 -0.03 0.22 0.14 0.08 16 6 0.02 0.10 0.00 0.06 0.06 0.01 0.00 -0.09 0.02 17 1 -0.09 0.21 -0.06 0.19 -0.01 0.06 0.01 -0.07 0.01 18 6 -0.02 -0.06 -0.03 -0.07 -0.07 0.02 0.05 -0.05 0.05 19 1 0.05 0.01 0.10 -0.12 -0.16 -0.07 0.25 -0.21 0.32 20 1 -0.10 -0.11 0.03 0.10 -0.07 0.04 0.00 -0.05 0.06 21 6 -0.01 0.05 0.03 0.05 0.04 -0.02 -0.14 0.13 -0.08 22 1 0.03 0.18 0.00 0.21 0.24 -0.12 -0.12 0.17 -0.10 23 8 -0.03 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 -0.02 24 1 0.10 -0.12 0.18 0.00 -0.18 -0.02 -0.06 -0.02 -0.02 25 1 -0.01 -0.04 -0.01 -0.09 -0.06 0.02 0.12 -0.05 0.07 26 8 0.00 -0.01 -0.02 0.05 -0.01 0.06 0.03 0.00 0.06 27 6 0.02 0.03 0.04 -0.04 0.02 -0.07 -0.06 -0.01 -0.04 28 1 0.05 0.06 0.01 -0.15 -0.27 -0.11 -0.10 -0.23 -0.16 29 1 0.01 -0.02 -0.03 0.14 0.13 0.17 0.08 -0.02 0.01 30 1 0.06 0.11 0.04 -0.01 -0.16 0.03 0.06 -0.02 0.06 31 6 0.03 0.00 0.01 -0.05 0.01 -0.07 -0.02 -0.02 -0.04 32 1 -0.01 0.13 -0.09 0.00 -0.15 0.19 -0.02 -0.03 0.12 33 1 -0.06 -0.04 0.04 0.11 0.28 -0.17 0.03 0.19 -0.10 34 1 -0.06 -0.07 0.03 0.10 0.09 0.03 0.01 -0.05 0.11 35 8 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 36 1 0.01 -0.02 0.03 -0.05 0.00 -0.04 -0.03 0.04 -0.04 37 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 38 1 -0.04 0.19 -0.09 -0.01 0.23 -0.25 -0.22 -0.39 0.12 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1024.7079 1055.8844 1078.1344 Red. masses -- 2.0803 2.0001 2.2652 Frc consts -- 1.2870 1.3138 1.5513 IR Inten -- 12.4165 5.7659 29.5725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.09 -0.03 0.02 0.03 0.03 -0.07 2 6 0.00 0.02 0.04 0.02 0.04 -0.03 -0.04 -0.03 0.06 3 1 -0.17 -0.07 -0.01 0.01 -0.01 0.02 -0.11 0.03 -0.08 4 1 0.12 -0.02 -0.01 -0.02 0.05 -0.01 -0.12 -0.31 0.07 5 6 0.00 0.03 0.01 -0.03 0.02 -0.01 0.03 0.00 -0.10 6 1 -0.15 -0.08 0.00 -0.09 -0.04 0.03 0.08 0.07 -0.17 7 6 -0.04 -0.03 -0.01 0.01 0.00 0.01 0.04 0.06 0.09 8 1 -0.10 -0.08 -0.04 0.03 -0.02 0.02 0.00 -0.06 0.12 9 6 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.05 0.14 0.05 10 1 0.00 -0.01 -0.03 -0.04 -0.06 -0.01 -0.02 0.02 0.05 11 6 0.03 0.06 -0.03 0.02 -0.02 0.02 -0.01 -0.07 -0.10 12 6 0.01 0.01 0.05 0.09 0.05 0.01 -0.07 0.00 0.04 13 1 0.13 0.03 0.04 0.04 0.07 0.00 0.10 -0.14 0.07 14 6 -0.06 -0.01 -0.03 -0.07 -0.10 -0.06 0.06 -0.03 -0.02 15 1 -0.27 -0.03 -0.13 -0.12 -0.19 -0.18 0.24 -0.16 -0.10 16 6 0.06 -0.01 0.07 -0.11 0.05 0.03 0.01 0.07 0.03 17 1 0.18 -0.08 0.12 -0.35 0.19 -0.06 -0.06 0.09 0.01 18 6 -0.01 -0.14 0.02 0.11 -0.01 -0.05 -0.01 -0.04 -0.04 19 1 0.07 -0.13 0.14 0.28 0.21 0.25 0.00 0.08 0.02 20 1 0.00 -0.24 0.14 -0.19 -0.16 0.09 -0.10 -0.08 0.01 21 6 -0.02 0.16 -0.05 -0.10 0.02 0.04 -0.01 0.02 0.04 22 1 0.11 0.46 -0.16 -0.26 -0.04 0.13 -0.17 0.07 0.13 23 8 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 24 1 0.01 0.11 -0.04 0.01 -0.05 0.02 -0.12 -0.37 -0.11 25 1 -0.11 -0.11 -0.03 0.08 -0.06 0.04 0.19 0.15 -0.09 26 8 -0.03 0.00 -0.07 0.01 0.00 0.02 -0.02 0.02 0.01 27 6 0.05 -0.01 0.05 -0.01 0.01 -0.02 0.00 -0.08 -0.05 28 1 0.10 0.22 0.13 -0.04 -0.09 -0.04 -0.01 0.04 0.06 29 1 -0.10 -0.03 -0.06 0.05 0.04 0.04 -0.13 -0.04 -0.05 30 1 -0.04 0.05 -0.05 0.02 -0.03 0.03 -0.17 -0.17 -0.15 31 6 0.05 -0.01 0.02 0.00 -0.03 -0.01 0.01 -0.01 0.06 32 1 -0.02 0.21 -0.15 -0.02 0.01 0.06 0.02 -0.02 -0.09 33 1 -0.11 -0.10 0.09 -0.01 0.09 -0.04 -0.02 -0.21 0.12 34 1 -0.11 -0.14 0.06 -0.01 -0.07 0.09 -0.03 0.00 -0.07 35 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.04 -0.02 0.03 -0.02 -0.02 -0.01 -0.07 0.02 -0.08 37 17 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 38 1 -0.02 -0.01 -0.05 0.30 0.38 -0.03 -0.14 -0.02 -0.19 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1090.9843 1098.6546 1115.6041 Red. masses -- 2.3656 2.5611 2.4365 Frc consts -- 1.6589 1.8214 1.7866 IR Inten -- 1.7044 57.3221 42.9821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.06 0.01 -0.08 0.03 -0.02 0.00 0.02 2 6 0.07 0.11 -0.03 0.02 0.08 -0.01 0.01 0.00 -0.02 3 1 0.02 0.02 0.04 -0.01 0.06 -0.02 0.04 -0.03 0.05 4 1 0.29 0.37 -0.10 0.12 0.13 -0.05 0.15 0.21 -0.06 5 6 -0.04 0.05 0.06 -0.01 0.03 -0.02 -0.01 -0.07 0.09 6 1 -0.22 -0.09 0.08 -0.10 -0.02 -0.05 -0.06 -0.11 0.07 7 6 0.00 0.01 -0.03 -0.08 -0.02 0.07 -0.08 0.01 0.03 8 1 0.01 0.00 -0.01 -0.20 -0.22 0.05 -0.17 -0.09 0.00 9 6 -0.08 0.12 0.02 0.18 -0.06 -0.03 0.17 0.09 0.07 10 1 -0.09 0.20 -0.03 0.22 -0.30 0.11 0.27 0.07 0.16 11 6 -0.02 -0.04 -0.08 0.00 0.13 -0.02 -0.04 -0.12 -0.01 12 6 -0.05 -0.01 0.03 -0.05 -0.05 0.05 0.04 0.01 -0.04 13 1 0.08 -0.07 0.04 -0.02 -0.21 0.09 -0.05 0.10 -0.06 14 6 0.06 0.00 -0.01 0.05 0.00 0.00 -0.02 0.01 0.00 15 1 0.15 -0.07 -0.04 0.11 -0.09 -0.07 0.01 0.04 0.05 16 6 0.02 0.04 0.01 0.04 0.03 0.04 -0.08 -0.02 -0.06 17 1 0.01 0.05 0.00 0.03 0.08 0.02 -0.19 0.02 -0.10 18 6 0.00 0.05 -0.06 -0.01 0.03 -0.07 0.03 0.01 0.08 19 1 -0.03 0.15 -0.08 -0.04 0.18 -0.08 0.14 -0.23 0.18 20 1 -0.07 0.02 -0.04 -0.13 -0.01 -0.05 0.14 0.06 0.04 21 6 -0.01 -0.07 0.03 -0.02 -0.05 0.04 0.02 0.02 -0.05 22 1 0.06 -0.06 -0.01 -0.06 -0.02 0.06 0.19 -0.03 -0.14 23 8 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 24 1 -0.03 -0.15 -0.07 -0.12 0.16 -0.07 -0.13 -0.38 -0.01 25 1 -0.19 -0.31 0.15 -0.05 -0.15 0.05 -0.10 -0.07 0.03 26 8 -0.03 -0.03 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.07 27 6 0.01 -0.04 0.05 0.03 0.03 -0.04 0.04 -0.04 0.02 28 1 0.10 0.15 0.02 -0.07 -0.03 0.11 0.07 0.18 0.14 29 1 -0.13 -0.16 -0.17 0.05 0.20 0.20 -0.13 -0.02 -0.04 30 1 0.02 0.14 -0.02 -0.10 -0.20 -0.04 -0.10 -0.03 -0.10 31 6 0.00 -0.03 -0.03 -0.01 -0.03 -0.01 0.00 0.07 -0.01 32 1 -0.03 0.04 0.09 -0.01 -0.02 0.07 0.02 0.02 -0.09 33 1 -0.02 0.15 -0.07 0.00 0.06 -0.03 0.02 -0.03 0.01 34 1 -0.01 -0.10 0.14 -0.01 -0.06 0.08 0.03 0.15 -0.15 35 8 0.08 -0.05 0.04 -0.12 0.06 -0.05 -0.08 0.02 -0.03 36 1 -0.08 0.05 -0.14 0.18 -0.08 0.27 0.01 -0.04 0.07 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 1 -0.14 -0.08 -0.11 -0.17 -0.21 -0.01 0.16 0.15 0.03 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1124.7443 1140.4555 1145.1466 Red. masses -- 2.4998 2.1767 2.1251 Frc consts -- 1.8632 1.6681 1.6419 IR Inten -- 61.4269 33.2960 19.3068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.03 0.10 -0.02 0.07 0.09 0.01 2 6 0.04 0.02 0.04 0.02 -0.08 -0.01 0.01 -0.06 -0.06 3 1 -0.09 -0.01 -0.04 -0.05 -0.22 0.09 0.16 -0.07 0.09 4 1 0.02 -0.10 0.03 -0.12 -0.08 0.06 -0.17 0.00 0.03 5 6 -0.01 0.13 -0.08 -0.01 0.12 0.06 -0.03 -0.07 0.12 6 1 -0.08 0.07 -0.06 0.04 0.11 0.17 0.05 -0.05 0.23 7 6 0.10 -0.02 -0.01 0.06 -0.09 -0.02 -0.05 -0.09 -0.08 8 1 0.20 0.15 0.00 0.09 -0.11 0.02 -0.08 -0.12 -0.09 9 6 0.10 -0.05 0.13 0.04 -0.02 0.04 0.05 0.03 0.05 10 1 0.18 0.05 0.16 0.06 0.03 0.03 0.14 0.20 0.04 11 6 -0.03 -0.12 0.02 0.01 0.04 -0.06 -0.01 -0.04 -0.04 12 6 0.02 0.04 -0.05 -0.02 0.00 0.06 -0.02 0.01 0.01 13 1 0.04 0.23 -0.09 0.14 -0.05 0.07 0.11 0.13 -0.02 14 6 -0.03 0.03 0.01 0.04 -0.05 -0.02 0.01 0.01 -0.01 15 1 -0.29 0.18 0.07 0.29 -0.27 -0.17 -0.11 -0.01 -0.07 16 6 0.06 -0.05 0.03 -0.08 0.05 -0.07 0.07 0.01 0.07 17 1 0.24 -0.17 0.11 -0.26 0.13 -0.14 0.24 -0.03 0.12 18 6 -0.01 0.00 -0.03 0.00 0.00 0.07 -0.02 -0.02 -0.08 19 1 -0.16 0.17 -0.22 0.06 -0.19 0.12 -0.12 0.23 -0.16 20 1 -0.02 -0.03 0.00 0.14 0.02 0.06 -0.15 -0.08 -0.03 21 6 0.00 -0.02 0.01 0.04 0.00 -0.02 -0.06 -0.01 0.04 22 1 -0.04 -0.03 0.03 0.13 -0.10 -0.06 -0.34 0.00 0.20 23 8 0.00 0.03 -0.02 0.01 -0.01 0.02 -0.02 -0.01 -0.01 24 1 0.01 -0.14 0.03 -0.01 0.13 -0.08 -0.02 -0.04 -0.05 25 1 -0.19 -0.10 -0.02 -0.04 0.08 0.01 0.31 0.22 0.02 26 8 -0.05 0.02 -0.01 -0.05 0.00 -0.06 0.01 0.00 -0.03 27 6 -0.04 -0.01 0.01 -0.03 0.04 0.03 -0.01 0.05 0.06 28 1 0.00 -0.07 -0.12 -0.01 -0.08 -0.10 0.04 0.03 -0.04 29 1 0.05 -0.10 -0.08 0.11 -0.02 0.00 0.07 -0.03 -0.01 30 1 0.09 0.09 0.07 0.15 0.11 0.14 0.16 0.20 0.14 31 6 0.03 -0.09 0.02 0.03 -0.06 -0.03 0.00 0.06 -0.03 32 1 -0.03 0.06 0.06 -0.03 0.10 0.10 0.01 0.05 -0.05 33 1 -0.08 0.00 0.03 -0.07 0.14 -0.05 0.01 0.06 -0.03 34 1 -0.09 -0.25 0.22 -0.04 -0.21 0.23 0.04 0.12 -0.10 35 8 -0.09 0.05 -0.04 -0.03 0.01 -0.01 -0.02 0.00 -0.01 36 1 -0.09 0.02 -0.03 0.01 0.02 0.01 -0.01 0.01 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.12 0.18 0.00 -0.16 -0.18 -0.07 -0.08 -0.06 -0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1158.7625 1167.4669 1171.7344 Red. masses -- 2.1990 2.3748 1.9074 Frc consts -- 1.7397 1.9070 1.5429 IR Inten -- 55.9041 157.1763 8.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.03 0.06 0.02 0.00 -0.09 -0.01 2 6 0.03 0.02 -0.01 -0.04 -0.04 -0.04 -0.13 0.05 0.03 3 1 0.13 0.08 0.01 -0.06 -0.18 0.11 -0.12 0.16 -0.09 4 1 0.14 0.12 -0.04 -0.13 0.03 0.01 -0.04 -0.04 -0.02 5 6 -0.05 -0.12 0.04 0.06 0.08 0.15 0.16 0.02 0.02 6 1 -0.15 -0.19 -0.01 0.19 0.13 0.27 0.43 0.22 0.03 7 6 0.14 0.07 -0.01 0.06 0.11 0.09 -0.04 0.02 -0.09 8 1 0.27 0.39 -0.05 0.12 0.11 0.15 -0.04 0.19 -0.16 9 6 -0.01 -0.14 0.09 -0.02 -0.02 -0.03 0.01 -0.04 0.06 10 1 -0.02 -0.22 0.11 -0.09 -0.29 0.03 0.09 0.05 0.09 11 6 0.00 0.03 -0.01 0.01 0.03 0.03 -0.01 -0.03 -0.01 12 6 -0.02 0.01 0.04 0.01 -0.01 -0.02 0.00 0.02 0.02 13 1 0.16 0.08 0.03 -0.16 -0.16 0.01 0.17 0.19 -0.02 14 6 0.03 -0.02 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 15 1 0.05 -0.17 -0.18 -0.10 0.17 0.15 0.04 -0.17 -0.18 16 6 -0.01 0.03 0.00 0.03 -0.02 0.03 0.00 0.01 0.02 17 1 -0.05 0.05 -0.02 0.10 -0.03 0.05 -0.05 0.01 0.01 18 6 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 -0.02 19 1 0.04 -0.01 0.05 -0.05 0.07 -0.06 0.14 -0.07 0.16 20 1 -0.02 0.00 -0.01 -0.05 -0.01 -0.02 -0.05 0.02 -0.03 21 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.02 0.00 -0.12 -0.02 0.06 0.08 0.22 -0.05 23 8 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 24 1 0.07 0.32 -0.02 0.00 -0.06 0.04 0.02 0.15 -0.02 25 1 0.04 -0.02 0.02 0.12 0.10 0.03 0.10 0.02 -0.05 26 8 -0.07 0.04 -0.05 -0.06 -0.05 -0.14 0.02 -0.03 0.00 27 6 -0.01 -0.06 -0.01 0.04 -0.08 -0.05 0.01 -0.01 0.04 28 1 0.05 0.04 -0.05 0.03 0.10 0.11 0.08 0.12 0.02 29 1 -0.06 -0.12 -0.12 -0.17 -0.03 -0.06 -0.05 -0.07 -0.07 30 1 -0.05 0.00 -0.08 -0.23 -0.21 -0.22 0.02 0.12 -0.01 31 6 0.01 0.09 0.03 -0.03 -0.03 -0.05 -0.07 -0.03 -0.02 32 1 0.03 0.07 -0.22 -0.03 -0.05 0.19 0.00 -0.25 0.22 33 1 -0.02 -0.18 0.10 0.05 0.20 -0.12 0.16 0.12 -0.11 34 1 -0.01 0.18 -0.26 0.08 -0.01 0.14 0.14 0.10 0.06 35 8 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 36 1 -0.06 0.04 -0.04 0.05 -0.02 0.05 -0.05 0.02 -0.03 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.12 -0.11 -0.04 0.11 0.13 0.03 -0.10 -0.11 -0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1191.1864 1222.4973 1235.4887 Red. masses -- 2.5616 1.5051 1.3514 Frc consts -- 2.1415 1.3253 1.2154 IR Inten -- 192.4426 10.5594 7.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.01 0.01 0.01 0.01 -0.03 0.01 2 6 0.05 -0.06 -0.04 0.01 0.00 0.00 -0.02 0.02 0.01 3 1 -0.04 -0.25 0.09 -0.01 -0.03 0.02 -0.02 0.05 -0.02 4 1 -0.10 -0.02 0.03 0.01 0.01 0.00 -0.01 -0.02 0.00 5 6 -0.07 0.05 -0.04 0.00 0.01 0.01 0.03 -0.02 0.00 6 1 -0.22 -0.04 -0.08 -0.03 -0.01 0.00 0.05 0.00 0.01 7 6 -0.14 0.16 -0.08 0.00 0.01 0.07 0.01 -0.01 -0.05 8 1 -0.16 0.38 -0.20 0.03 -0.02 0.10 -0.02 0.02 -0.08 9 6 -0.01 -0.04 0.04 -0.02 0.01 -0.05 0.01 -0.02 0.04 10 1 0.03 -0.19 0.13 0.10 0.12 -0.01 -0.05 -0.10 0.02 11 6 -0.01 -0.01 0.00 -0.04 -0.06 0.08 0.01 0.04 -0.05 12 6 -0.01 0.01 0.01 0.07 0.06 0.00 0.02 0.00 0.05 13 1 0.11 0.13 -0.01 0.26 0.44 -0.08 -0.05 -0.27 0.10 14 6 0.02 -0.01 0.00 -0.08 -0.05 -0.05 -0.02 -0.04 -0.04 15 1 0.01 -0.09 -0.10 0.41 -0.04 0.16 0.18 0.37 0.50 16 6 -0.01 0.01 -0.03 0.00 0.02 -0.02 -0.05 0.02 -0.06 17 1 0.03 0.02 -0.02 0.24 0.01 0.03 0.05 -0.03 -0.03 18 6 0.00 -0.02 0.02 0.01 0.01 -0.02 0.03 -0.01 0.03 19 1 -0.12 0.06 -0.13 -0.03 0.06 -0.06 -0.16 0.15 -0.21 20 1 0.08 -0.06 0.07 0.10 -0.12 0.14 0.28 -0.22 0.29 21 6 0.00 0.01 0.00 -0.02 -0.03 0.02 0.00 0.03 0.00 22 1 -0.08 -0.17 0.05 0.00 0.14 0.00 -0.22 0.10 0.12 23 8 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 24 1 0.01 0.17 -0.01 -0.11 0.09 0.04 -0.09 -0.02 -0.08 25 1 -0.06 0.01 0.06 -0.05 -0.01 -0.01 -0.04 -0.08 0.02 26 8 0.14 -0.07 0.08 -0.01 0.00 -0.02 0.00 0.00 0.01 27 6 0.05 -0.07 0.02 0.01 0.00 -0.03 -0.01 0.00 0.02 28 1 0.12 0.23 0.12 -0.04 -0.04 0.04 0.03 0.03 -0.03 29 1 -0.23 -0.07 -0.12 -0.01 0.06 0.04 0.01 -0.05 -0.03 30 1 -0.15 0.05 -0.19 -0.06 -0.12 -0.04 0.05 0.09 0.03 31 6 0.03 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 32 1 -0.02 0.09 0.02 0.00 0.01 0.00 0.00 -0.04 0.01 33 1 -0.07 0.07 -0.02 -0.01 0.00 0.00 0.03 0.00 -0.01 34 1 -0.07 -0.16 0.13 0.00 0.00 0.00 0.02 0.04 -0.02 35 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 36 1 -0.04 0.00 -0.01 0.07 -0.01 0.05 -0.06 0.02 -0.05 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.07 -0.07 -0.02 -0.22 -0.44 0.15 0.02 0.02 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1244.8149 1271.4941 1278.8750 Red. masses -- 1.4992 1.2878 1.3466 Frc consts -- 1.3688 1.2267 1.2976 IR Inten -- 15.3584 4.8450 10.5230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.03 0.00 2 6 0.02 -0.04 0.00 0.02 -0.03 -0.01 0.00 -0.01 0.00 3 1 0.06 -0.02 0.01 0.17 0.10 -0.02 -0.11 -0.14 0.06 4 1 0.03 0.03 -0.01 0.05 0.07 -0.02 0.06 0.06 -0.03 5 6 -0.04 0.01 -0.01 -0.05 0.02 0.00 0.02 0.00 0.00 6 1 -0.02 0.03 -0.02 0.01 0.07 0.00 -0.04 -0.01 -0.10 7 6 0.00 0.01 -0.05 0.00 0.01 0.00 -0.03 -0.03 0.07 8 1 -0.02 0.02 -0.06 0.03 -0.04 0.05 -0.02 0.26 -0.03 9 6 0.01 -0.01 0.04 -0.02 0.01 -0.02 0.01 -0.03 -0.01 10 1 -0.06 -0.16 0.05 0.12 -0.03 0.11 0.08 0.43 -0.14 11 6 0.00 0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.05 -0.03 12 6 0.06 0.02 0.03 -0.02 -0.02 -0.01 -0.05 -0.02 0.04 13 1 -0.07 -0.19 0.07 0.00 0.02 -0.01 0.15 0.09 0.02 14 6 -0.09 -0.02 -0.05 0.04 0.01 0.02 0.07 -0.03 -0.05 15 1 0.26 0.22 0.35 -0.13 0.04 -0.02 -0.16 0.39 0.33 16 6 0.04 0.00 0.08 -0.03 0.00 -0.01 -0.03 0.03 0.04 17 1 0.04 0.02 0.07 -0.17 -0.26 0.03 -0.13 -0.09 0.05 18 6 -0.02 0.03 -0.05 0.01 0.06 0.01 0.00 0.00 -0.01 19 1 0.26 -0.19 0.32 0.05 0.00 0.04 0.08 -0.04 0.09 20 1 -0.29 0.18 -0.27 0.19 -0.06 0.17 -0.10 0.03 -0.06 21 6 0.00 -0.06 0.02 0.00 -0.09 0.03 -0.01 0.00 0.01 22 1 0.26 0.12 -0.14 -0.10 0.73 0.02 0.11 -0.09 -0.05 23 8 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 24 1 -0.12 -0.14 -0.05 0.17 0.04 0.04 0.22 0.34 -0.01 25 1 0.11 0.17 -0.09 0.19 0.19 -0.08 0.03 0.00 0.04 26 8 0.02 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 27 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.04 28 1 0.04 0.04 -0.03 0.00 0.00 0.00 -0.05 -0.03 0.08 29 1 -0.01 -0.05 -0.04 -0.02 0.00 -0.01 0.00 0.09 0.07 30 1 0.02 0.08 0.01 -0.02 -0.01 -0.01 -0.03 -0.11 -0.02 31 6 0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.05 -0.02 0.00 0.07 -0.01 0.00 -0.01 0.00 33 1 -0.04 0.00 0.01 -0.06 0.01 0.01 0.01 0.00 -0.01 34 1 -0.03 -0.06 0.03 -0.04 -0.07 0.03 0.00 0.00 0.01 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.06 0.02 -0.05 0.10 -0.05 0.10 -0.05 0.02 -0.05 37 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.02 -0.05 0.04 0.02 0.06 -0.02 0.00 0.12 -0.10 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 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 -- 1280.3602 1294.1434 1302.3854 Red. masses -- 1.2434 1.3445 1.3911 Frc consts -- 1.2009 1.3267 1.3902 IR Inten -- 0.9597 14.9216 7.4177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.09 -0.01 -0.06 -0.02 0.02 2 6 0.00 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 3 1 -0.02 0.02 -0.02 0.45 0.52 -0.20 0.08 0.09 -0.04 4 1 -0.03 -0.03 0.01 -0.21 -0.21 0.09 0.00 0.03 0.01 5 6 0.01 -0.01 -0.01 -0.09 0.02 0.04 -0.01 0.02 0.00 6 1 0.00 -0.03 0.02 0.13 0.11 0.24 -0.02 0.02 -0.02 7 6 0.03 0.03 -0.04 -0.02 0.01 0.01 -0.03 -0.02 0.04 8 1 0.07 -0.22 0.08 0.06 0.02 0.07 0.02 0.27 -0.05 9 6 -0.08 0.04 -0.04 0.01 0.01 -0.01 -0.01 -0.03 0.01 10 1 0.42 -0.19 0.44 -0.04 0.01 -0.04 0.14 0.28 -0.01 11 6 -0.02 -0.03 -0.03 0.00 -0.02 0.02 -0.02 0.00 -0.05 12 6 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.04 0.01 0.01 13 1 0.06 0.05 0.00 0.10 0.11 -0.01 -0.12 -0.16 0.05 14 6 0.01 -0.02 -0.03 0.02 -0.02 -0.02 -0.08 0.03 0.00 15 1 0.00 0.13 0.14 -0.04 0.12 0.10 0.24 -0.14 -0.06 16 6 0.00 0.02 0.01 0.00 0.01 0.01 0.03 -0.03 -0.01 17 1 -0.02 0.04 0.00 -0.08 0.05 -0.02 0.12 0.33 -0.10 18 6 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.02 0.03 19 1 0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.04 -0.01 -0.02 20 1 -0.08 0.03 -0.07 -0.06 0.04 -0.08 -0.06 0.12 -0.14 21 6 0.01 0.04 -0.01 0.03 0.05 -0.03 0.07 0.02 -0.05 22 1 0.04 -0.23 0.00 -0.04 -0.19 0.03 -0.36 0.16 0.19 23 8 -0.01 0.00 0.01 0.02 0.01 0.01 -0.02 0.00 0.02 24 1 0.36 0.03 0.09 -0.16 0.14 -0.06 0.39 -0.07 0.09 25 1 0.05 -0.07 0.09 -0.04 0.10 -0.23 0.20 -0.06 0.21 26 8 -0.01 0.00 0.02 0.02 -0.02 -0.02 0.01 0.00 -0.01 27 6 -0.01 -0.01 0.02 0.01 -0.01 -0.01 0.02 0.00 -0.02 28 1 0.03 0.00 -0.06 0.00 0.01 0.03 -0.03 0.00 0.07 29 1 -0.01 -0.06 -0.05 -0.03 0.02 0.01 -0.01 0.06 0.05 30 1 0.01 0.06 0.01 -0.03 -0.03 -0.04 -0.02 -0.06 -0.02 31 6 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.01 -0.01 0.00 32 1 0.00 -0.02 0.00 -0.01 0.10 0.01 0.00 0.02 0.01 33 1 0.02 -0.01 0.00 -0.10 0.04 0.01 -0.02 0.01 0.00 34 1 0.01 0.02 -0.01 -0.03 -0.05 0.01 -0.01 -0.03 0.02 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.31 -0.14 0.34 -0.02 0.01 -0.03 -0.02 0.00 -0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.00 -0.03 -0.02 0.01 -0.02 0.06 0.04 -0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1312.5733 1318.3321 1321.3448 Red. masses -- 1.2831 1.2110 1.3072 Frc consts -- 1.3024 1.2401 1.3447 IR Inten -- 47.5581 14.5949 20.4312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.03 -0.02 0.02 0.01 0.00 0.01 2 6 0.00 0.00 0.00 -0.05 -0.05 0.01 -0.02 -0.01 0.00 3 1 0.12 0.14 -0.05 0.03 0.00 0.03 -0.02 -0.04 0.03 4 1 -0.04 -0.04 0.02 0.39 0.42 -0.15 0.14 0.13 -0.06 5 6 -0.02 0.01 0.01 -0.03 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.05 0.04 0.05 0.23 0.26 -0.19 0.08 0.10 -0.10 7 6 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 8 1 0.03 0.17 -0.02 0.02 -0.08 0.04 0.01 -0.09 0.04 9 6 0.00 -0.02 0.01 0.01 0.01 0.00 -0.01 0.02 -0.01 10 1 0.07 0.14 0.00 -0.07 -0.07 -0.03 0.08 0.02 0.06 11 6 -0.01 0.02 -0.05 0.00 0.00 0.02 0.03 -0.06 -0.01 12 6 0.03 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.07 0.05 13 1 -0.11 -0.17 0.03 0.03 0.06 -0.02 0.05 0.04 0.03 14 6 -0.04 0.02 0.03 0.03 -0.01 -0.01 -0.07 0.07 0.02 15 1 0.16 -0.16 -0.08 -0.14 0.07 0.01 0.41 -0.15 -0.04 16 6 -0.01 0.02 -0.03 -0.02 -0.02 -0.01 0.01 -0.02 -0.02 17 1 0.12 -0.28 0.08 0.06 0.32 -0.09 0.20 -0.10 0.05 18 6 0.00 0.01 -0.04 0.03 -0.02 0.02 0.00 0.00 -0.01 19 1 -0.03 0.09 -0.06 -0.09 0.12 -0.12 0.01 0.00 0.01 20 1 0.16 -0.21 0.24 0.00 0.00 -0.01 0.01 -0.01 0.00 21 6 -0.07 0.03 0.07 -0.03 0.05 0.01 0.00 0.00 -0.01 22 1 0.50 -0.27 -0.22 0.12 -0.11 -0.06 -0.05 -0.03 0.03 23 8 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 24 1 0.29 -0.11 0.07 -0.06 -0.03 0.00 -0.26 0.46 -0.18 25 1 0.21 0.06 0.00 0.40 0.19 0.07 -0.03 0.07 -0.08 26 8 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 0.04 0.01 0.00 -0.02 0.00 -0.01 -0.01 29 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 30 1 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 31 6 0.01 0.00 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 32 1 0.00 0.03 0.00 0.00 0.07 -0.05 0.00 0.03 -0.02 33 1 -0.03 0.01 0.00 -0.05 0.03 0.00 -0.01 0.01 0.00 34 1 -0.01 -0.02 0.00 -0.05 -0.09 0.03 -0.02 -0.03 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.05 -0.03 0.06 37 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.06 0.05 0.01 -0.07 -0.09 0.01 0.27 0.47 -0.10 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1347.8312 1350.5445 1359.7965 Red. masses -- 1.3288 1.3631 1.2858 Frc consts -- 1.4223 1.4648 1.4007 IR Inten -- 5.9716 7.4574 7.5386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 -0.01 0.00 0.03 -0.07 -0.02 -0.01 2 6 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.01 -0.01 3 1 0.01 0.02 -0.02 0.02 0.02 0.01 0.07 0.07 -0.05 4 1 -0.07 -0.09 0.03 0.16 0.15 -0.06 -0.15 -0.09 0.06 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.03 0.02 6 1 -0.01 -0.03 0.07 0.14 0.15 -0.08 -0.28 -0.19 -0.07 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 8 1 0.05 0.02 0.03 0.03 0.02 0.01 -0.32 -0.27 -0.15 9 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 10 1 0.08 0.05 0.05 -0.03 -0.02 -0.02 -0.27 -0.15 -0.19 11 6 0.02 -0.03 -0.01 -0.01 0.03 0.00 -0.02 0.01 0.02 12 6 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.03 -0.06 0.01 13 1 -0.06 -0.13 0.02 0.02 0.01 -0.02 0.16 0.26 -0.05 14 6 0.04 0.01 0.00 0.03 -0.01 0.02 0.01 0.02 -0.01 15 1 -0.19 0.06 -0.03 -0.06 -0.02 -0.01 0.07 0.04 0.04 16 6 -0.05 -0.08 -0.01 -0.05 0.05 0.00 -0.04 -0.01 -0.01 17 1 0.47 0.65 -0.10 0.27 -0.30 0.18 0.21 0.09 0.01 18 6 -0.01 0.06 -0.06 -0.06 0.03 -0.09 0.00 0.01 -0.02 19 1 0.14 -0.11 0.12 0.28 -0.27 0.35 0.07 -0.02 0.08 20 1 0.11 -0.14 0.20 0.10 -0.19 0.17 0.04 -0.04 0.05 21 6 -0.02 -0.04 0.03 0.09 0.03 -0.02 0.02 0.02 0.01 22 1 0.10 0.06 -0.05 -0.34 -0.28 0.25 0.05 -0.01 0.00 23 8 -0.02 -0.01 0.06 0.01 0.00 -0.01 0.00 0.00 -0.01 24 1 0.00 0.11 -0.04 0.07 -0.15 0.06 0.22 0.06 0.09 25 1 -0.21 0.02 -0.17 -0.07 -0.03 0.04 0.35 0.00 0.21 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 28 1 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.05 -0.09 29 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.09 -0.09 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.01 31 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 32 1 0.00 -0.01 0.01 0.00 0.04 -0.03 -0.01 -0.03 0.05 33 1 0.00 -0.01 0.00 -0.03 0.02 0.00 0.04 -0.03 0.00 34 1 0.00 0.01 -0.01 -0.03 -0.04 0.00 0.04 0.03 0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 -0.02 0.03 -0.01 0.01 -0.02 -0.06 0.03 -0.07 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.03 -0.03 -0.03 -0.07 0.06 0.08 0.12 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1374.2338 1392.5620 1394.0853 Red. masses -- 1.2401 1.3583 1.4074 Frc consts -- 1.3798 1.5520 1.6116 IR Inten -- 56.5519 7.3592 23.2908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.06 -0.05 0.03 0.06 0.01 0.00 2 6 0.02 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.00 3 1 -0.14 -0.06 -0.03 0.01 -0.06 0.02 0.01 0.00 0.04 4 1 0.02 0.01 0.02 0.00 0.06 -0.01 0.03 -0.03 -0.02 5 6 -0.03 -0.01 -0.06 0.06 0.05 -0.01 -0.02 -0.02 0.02 6 1 0.23 -0.02 0.51 -0.34 -0.30 0.06 0.14 0.18 -0.17 7 6 -0.05 -0.01 -0.05 -0.02 -0.07 -0.01 0.01 -0.03 0.01 8 1 0.42 -0.05 0.35 0.22 0.35 0.03 -0.08 0.19 -0.15 9 6 0.04 0.01 0.01 -0.04 0.02 -0.01 -0.01 0.00 0.00 10 1 -0.17 -0.09 -0.11 0.16 -0.08 0.20 0.02 -0.12 0.07 11 6 -0.01 0.02 0.00 0.04 0.04 0.01 0.00 0.10 -0.01 12 6 -0.02 -0.05 0.01 -0.02 -0.03 -0.01 -0.04 -0.11 0.01 13 1 0.12 0.18 -0.03 0.10 0.12 -0.04 0.26 0.44 -0.10 14 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.03 15 1 0.07 0.03 0.03 -0.01 0.01 0.01 0.14 0.04 0.05 16 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.02 0.00 17 1 0.07 0.03 0.01 0.06 0.01 0.01 -0.07 0.14 -0.07 18 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 19 1 0.01 0.00 0.01 0.03 0.01 0.04 -0.04 0.00 -0.06 20 1 -0.02 0.02 -0.02 0.04 -0.02 0.02 0.00 0.00 0.02 21 6 0.00 -0.02 0.01 0.02 0.03 0.00 -0.02 -0.02 0.00 22 1 0.04 0.07 -0.02 -0.01 -0.06 0.03 0.01 0.03 -0.02 23 8 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 0.03 24 1 0.12 -0.03 0.05 -0.31 -0.22 -0.07 0.20 -0.44 0.13 25 1 0.08 -0.21 0.28 0.25 0.29 -0.14 -0.29 0.00 -0.20 26 8 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 27 6 0.01 -0.02 -0.02 0.00 -0.01 -0.04 0.00 0.01 -0.01 28 1 0.03 0.12 0.07 -0.01 0.14 0.13 -0.01 0.01 0.02 29 1 0.01 0.08 0.11 0.08 0.10 0.14 0.03 0.00 0.00 30 1 0.03 0.05 -0.02 0.12 0.01 0.06 0.03 -0.02 0.04 31 6 0.00 0.03 0.01 -0.03 0.02 -0.01 0.01 -0.03 0.01 32 1 0.04 -0.10 -0.01 0.01 -0.11 0.06 -0.03 0.11 -0.06 33 1 -0.02 -0.07 0.04 0.08 -0.14 0.01 -0.03 0.14 -0.03 34 1 -0.07 -0.02 -0.03 0.03 0.02 0.11 0.02 0.02 -0.08 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 36 1 -0.04 0.02 -0.04 0.00 0.00 0.01 -0.04 0.02 -0.03 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.06 0.08 0.00 0.04 0.04 0.04 0.12 0.14 0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 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 -- 1404.1654 1407.8210 1411.3572 Red. masses -- 1.3055 1.2830 1.5169 Frc consts -- 1.5165 1.4982 1.7803 IR Inten -- 18.1482 16.1420 6.9983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 0.00 0.00 0.03 -0.01 0.01 2 6 0.02 0.02 0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.01 3 1 -0.01 0.09 -0.08 0.04 0.02 0.01 0.04 -0.01 0.04 4 1 -0.17 -0.14 0.09 -0.05 -0.05 0.01 0.07 0.03 -0.04 5 6 -0.02 -0.02 0.04 0.01 0.00 0.03 0.00 0.01 -0.01 6 1 0.06 0.16 -0.26 -0.09 0.04 -0.26 -0.01 -0.03 0.06 7 6 0.00 -0.06 0.01 0.00 0.04 0.00 0.01 0.03 0.01 8 1 0.03 0.28 -0.09 0.06 -0.13 0.12 -0.07 -0.12 0.00 9 6 -0.02 0.05 -0.01 0.02 0.00 0.00 0.00 -0.03 0.01 10 1 0.06 -0.20 0.15 -0.12 0.00 -0.10 -0.03 0.11 -0.07 11 6 0.03 -0.01 0.02 -0.02 -0.03 0.00 -0.01 0.02 -0.02 12 6 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 13 1 0.03 -0.05 0.00 -0.05 -0.03 0.01 0.04 -0.06 0.00 14 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.01 0.03 15 1 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 16 6 -0.07 0.02 -0.01 0.03 -0.01 0.01 -0.13 0.07 -0.05 17 1 0.26 -0.07 0.09 -0.10 0.03 -0.03 0.52 -0.19 0.17 18 6 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.07 -0.06 0.05 19 1 0.03 0.06 0.02 0.00 -0.03 -0.01 -0.01 0.24 0.00 20 1 -0.09 0.10 -0.14 0.03 -0.04 0.06 -0.18 0.28 -0.38 21 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 22 1 0.07 0.11 -0.05 -0.01 -0.02 0.01 0.01 0.12 -0.05 23 8 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.04 24 1 -0.24 0.01 -0.08 0.10 0.11 0.03 0.17 -0.07 0.06 25 1 0.14 -0.33 0.42 -0.02 0.01 -0.03 -0.20 0.14 -0.27 26 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 27 6 0.00 0.01 -0.01 -0.06 -0.10 -0.06 -0.02 -0.03 -0.01 28 1 -0.03 0.01 0.06 0.10 0.49 0.15 0.03 0.11 0.01 29 1 0.03 0.01 0.01 0.23 0.16 0.38 0.05 0.02 0.08 30 1 0.04 -0.05 0.04 0.33 0.26 0.11 0.07 0.08 0.01 31 6 0.01 -0.04 0.01 0.00 -0.04 0.01 0.00 0.01 -0.01 32 1 -0.06 0.18 -0.08 -0.06 0.15 -0.08 0.02 -0.05 0.03 33 1 -0.02 0.21 -0.05 0.03 0.18 -0.05 0.00 -0.07 0.02 34 1 0.07 0.07 -0.14 0.09 0.08 -0.10 -0.02 -0.03 0.05 35 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 36 1 -0.01 0.00 -0.01 0.04 -0.02 0.03 0.03 -0.01 0.03 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 -0.02 0.08 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1415.8889 1424.7312 1433.8059 Red. masses -- 1.3134 1.4983 1.3340 Frc consts -- 1.5514 1.7919 1.6158 IR Inten -- 26.7028 5.9657 5.7623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.02 0.01 -0.02 0.02 0.02 0.00 2 6 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.04 -0.04 0.02 3 1 -0.02 -0.07 0.05 -0.04 0.03 -0.06 0.08 0.07 0.00 4 1 0.04 0.02 -0.02 -0.04 0.02 0.04 0.19 0.13 -0.07 5 6 0.03 0.04 -0.03 -0.02 0.01 -0.02 -0.01 0.04 -0.08 6 1 -0.12 -0.15 0.13 0.06 -0.01 0.17 0.09 -0.13 0.55 7 6 -0.03 0.00 -0.03 0.03 0.09 0.02 0.05 -0.02 0.06 8 1 0.18 -0.06 0.16 -0.21 -0.27 -0.03 -0.39 0.17 -0.38 9 6 0.01 -0.01 0.01 -0.06 -0.12 0.02 -0.01 0.04 -0.03 10 1 -0.04 0.04 -0.05 0.29 0.57 0.01 0.02 -0.19 0.09 11 6 -0.01 0.00 -0.01 0.07 0.06 0.00 -0.01 -0.03 0.01 12 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 13 1 -0.01 -0.02 0.01 0.08 0.05 -0.02 -0.04 -0.03 0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 -0.01 -0.01 16 6 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 17 1 0.04 -0.02 0.01 -0.01 0.02 0.00 -0.03 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.03 0.01 0.01 -0.03 0.01 0.00 -0.02 -0.01 20 1 0.01 0.02 -0.03 0.01 -0.03 0.03 -0.01 -0.01 0.01 21 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.02 -0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 0.01 23 8 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 24 1 0.06 0.01 0.01 -0.37 -0.29 -0.11 0.03 0.13 0.00 25 1 0.03 0.18 -0.16 0.13 -0.12 0.20 -0.05 -0.06 0.05 26 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.02 27 6 0.03 0.03 0.02 -0.02 -0.03 0.00 -0.04 -0.01 -0.02 28 1 -0.02 -0.18 -0.06 0.04 0.05 -0.06 -0.02 0.15 0.08 29 1 -0.12 -0.03 -0.11 -0.01 0.02 0.07 0.16 -0.05 0.02 30 1 -0.14 -0.06 -0.08 0.01 0.13 -0.04 0.16 -0.04 0.16 31 6 -0.03 -0.10 0.09 0.00 -0.01 0.02 -0.01 -0.01 0.05 32 1 -0.12 0.25 -0.33 -0.01 0.02 -0.07 0.00 -0.05 -0.14 33 1 0.16 0.47 -0.11 -0.01 0.10 -0.01 0.05 0.10 0.00 34 1 0.17 0.25 -0.38 -0.01 0.03 -0.11 -0.04 0.04 -0.15 35 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 36 1 0.00 0.00 0.00 0.06 -0.02 0.06 -0.05 0.01 -0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.04 0.05 0.04 -0.02 -0.01 -0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1448.2308 1457.9174 1465.3329 Red. masses -- 1.4974 1.2019 1.1246 Frc consts -- 1.8504 1.5052 1.4227 IR Inten -- 24.2563 41.1469 7.1384 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.00 0.00 0.00 0.04 0.02 0.00 2 6 -0.12 -0.09 0.03 0.00 0.00 0.00 0.03 -0.08 0.03 3 1 0.52 0.34 0.09 -0.03 0.01 -0.04 -0.27 0.23 -0.56 4 1 0.32 0.00 -0.15 -0.02 0.04 0.01 -0.30 0.58 0.19 5 6 0.05 0.06 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 6 1 -0.28 -0.16 -0.10 0.02 0.00 0.03 -0.05 -0.03 -0.04 7 6 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 0.15 -0.03 0.13 -0.03 0.21 -0.12 0.02 -0.01 0.02 9 6 0.00 -0.01 0.01 -0.02 0.03 0.09 0.00 0.00 0.00 10 1 -0.01 0.06 -0.03 -0.43 0.10 -0.23 0.01 -0.01 0.01 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.02 0.00 0.01 0.03 0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.05 -0.04 0.00 -0.01 0.00 -0.01 -0.01 -0.02 20 1 -0.07 -0.01 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 21 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 23 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 -0.03 -0.05 -0.01 -0.07 -0.06 -0.01 0.04 0.00 0.01 25 1 -0.15 -0.30 0.21 0.01 0.00 0.01 -0.11 -0.02 -0.04 26 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.00 -0.05 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 29 1 -0.06 0.03 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 30 1 -0.05 0.03 -0.06 0.01 -0.03 0.02 0.00 0.00 0.00 31 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 -0.04 0.08 0.02 0.00 -0.01 -0.01 -0.04 0.09 -0.04 33 1 0.12 -0.12 -0.01 0.00 0.00 0.00 0.11 -0.08 -0.01 34 1 0.14 0.05 0.17 -0.01 0.00 -0.01 0.11 0.05 0.11 35 8 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.00 0.00 36 1 0.03 -0.01 0.02 0.56 -0.26 0.52 -0.03 0.02 -0.03 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 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 -- 1480.8959 1484.2882 1487.3131 Red. masses -- 1.0901 1.0455 1.0727 Frc consts -- 1.4085 1.3571 1.3981 IR Inten -- 19.0477 9.5883 8.3279 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 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 3 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.05 0.08 4 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.10 0.12 0.01 7 6 0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.03 0.09 0.03 -0.02 0.00 -0.01 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.02 0.00 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.59 -0.39 0.05 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.05 -0.04 0.00 0.00 0.00 0.01 0.02 0.02 20 1 -0.03 -0.03 0.04 0.00 0.00 0.00 0.02 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.05 0.04 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 25 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.01 0.00 0.00 28 1 0.00 0.01 0.01 0.36 0.25 -0.49 0.02 0.04 0.00 29 1 0.01 -0.01 0.00 0.55 -0.13 0.09 0.07 -0.04 -0.03 30 1 0.00 -0.01 0.01 -0.38 -0.19 -0.19 -0.01 -0.06 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 32 1 0.00 0.00 -0.01 -0.01 0.02 0.04 -0.02 0.06 -0.49 33 1 0.01 0.00 0.00 -0.05 0.00 0.01 0.65 -0.16 -0.11 34 1 0.00 0.00 0.01 0.01 0.02 -0.02 0.11 -0.06 0.45 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 0.02 -0.01 0.02 0.00 0.00 0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.15 0.05 0.67 0.00 0.00 0.00 0.00 0.00 -0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1491.2610 1493.8867 1496.7827 Red. masses -- 1.0642 1.0809 1.1131 Frc consts -- 1.3944 1.4212 1.4693 IR Inten -- 2.5051 8.9995 21.3544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 3 1 0.02 0.06 -0.05 -0.05 -0.07 0.05 0.03 0.04 -0.03 4 1 -0.04 0.03 0.02 0.05 -0.03 -0.02 0.00 0.02 0.00 5 6 0.01 0.01 0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 6 1 -0.04 0.00 -0.06 0.10 0.01 0.13 -0.02 -0.01 -0.03 7 6 0.01 -0.03 0.02 0.02 -0.03 0.02 0.00 0.00 0.00 8 1 -0.03 0.08 -0.06 -0.09 0.08 -0.11 0.01 0.00 0.01 9 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.07 0.02 -0.01 -0.07 0.02 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 17 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.05 -0.03 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.05 -0.02 19 1 -0.01 -0.03 -0.02 0.02 0.07 0.06 0.12 0.53 0.38 20 1 -0.03 -0.01 0.01 0.09 0.03 -0.03 0.64 0.21 -0.22 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.01 0.01 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 25 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.06 0.03 26 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 -0.03 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 28 1 0.07 -0.16 -0.24 0.05 -0.16 -0.20 0.00 0.01 0.02 29 1 -0.18 0.24 0.28 -0.18 0.23 0.26 0.02 -0.02 -0.02 30 1 -0.11 0.39 -0.28 -0.08 0.38 -0.24 0.00 -0.03 0.02 31 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 32 1 0.14 -0.36 -0.25 -0.14 0.38 0.19 0.03 -0.07 -0.02 33 1 0.13 0.21 -0.06 -0.05 -0.24 0.06 0.00 0.04 -0.01 34 1 -0.35 -0.23 -0.07 0.37 0.23 0.12 -0.07 -0.04 -0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3032.1284 3048.3429 3056.0040 Red. masses -- 1.0847 1.0844 1.0353 Frc consts -- 5.8755 5.9368 5.6969 IR Inten -- 6.8178 39.0934 21.5977 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 1 -0.01 0.01 0.01 0.03 -0.04 -0.04 -0.01 0.01 0.01 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 5 6 -0.01 0.01 0.01 0.05 -0.06 -0.02 0.00 0.00 0.00 6 1 0.15 -0.18 -0.07 -0.57 0.72 0.29 0.01 -0.01 -0.01 7 6 0.05 -0.02 -0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.57 0.28 0.70 -0.15 0.07 0.17 0.00 0.00 0.00 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 -0.05 -0.13 0.03 -0.02 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.01 0.02 0.00 -0.05 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 30 1 0.06 -0.03 -0.06 0.01 -0.01 -0.02 -0.01 0.01 0.01 31 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.04 -0.03 32 1 -0.01 0.00 0.00 0.03 0.01 0.00 -0.51 -0.16 -0.03 33 1 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.12 0.15 0.53 34 1 -0.01 0.01 0.01 0.05 -0.06 -0.02 0.38 -0.47 -0.18 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 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 -- 3060.3831 3072.9360 3080.3841 Red. masses -- 1.0380 1.0860 1.0651 Frc consts -- 5.7279 6.0420 5.9544 IR Inten -- 28.5839 60.8059 6.6039 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 -0.05 0.03 -0.05 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.27 -0.25 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 -0.04 0.83 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.01 7 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.03 0.01 0.03 -0.11 0.05 0.13 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.05 -0.02 -0.06 0.00 0.00 0.00 10 1 0.03 -0.02 -0.04 -0.57 0.30 0.73 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 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 0.03 -0.01 -0.09 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.04 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.36 -0.17 0.18 0.03 -0.01 0.01 0.00 0.00 0.00 29 1 0.13 0.40 -0.31 0.01 0.03 -0.02 0.00 0.00 0.00 30 1 -0.45 0.23 0.52 -0.01 0.01 0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 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 -- 3098.2719 3102.1324 3119.9866 Red. masses -- 1.0862 1.0667 1.0642 Frc consts -- 6.1432 6.0481 6.1035 IR Inten -- 2.7043 4.1423 3.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.07 -0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.01 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 9 6 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 0.02 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 -0.01 -0.04 -0.01 0.18 0.89 0.00 0.00 -0.01 14 6 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 0.01 0.03 -0.03 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.06 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.03 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.38 0.05 -0.26 20 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.08 0.66 0.57 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.01 -0.06 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.01 0.05 0.04 -0.02 -0.11 0.00 0.00 0.00 25 1 -0.38 0.64 0.64 -0.02 0.03 0.03 -0.01 0.02 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 0.00 0.32 -0.21 -0.10 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3135.0864 3137.3779 3137.7829 Red. masses -- 1.0881 1.1023 1.1012 Frc consts -- 6.3013 6.3928 6.3878 IR Inten -- 1.0537 30.5727 39.5888 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 0.01 0.01 0.00 0.00 0.00 3 1 -0.01 0.01 0.01 0.05 -0.07 -0.06 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.02 0.02 0.01 -0.06 0.08 0.03 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.03 -0.06 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.03 0.07 -0.01 0.01 0.01 0.01 0.00 -0.01 11 6 0.03 -0.01 -0.08 0.01 0.00 -0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.08 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.31 0.11 0.90 -0.06 0.02 0.19 0.01 0.00 -0.03 25 1 0.02 -0.03 -0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.06 28 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.21 -0.10 0.12 29 1 0.00 0.01 -0.01 0.01 0.03 -0.02 0.17 0.55 -0.41 30 1 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.39 -0.22 -0.47 31 6 -0.01 0.01 0.01 0.05 -0.05 -0.06 0.00 0.00 0.00 32 1 0.06 0.02 0.01 -0.24 -0.09 -0.02 0.01 0.00 0.00 33 1 -0.03 -0.03 -0.11 0.13 0.14 0.54 -0.01 -0.01 -0.03 34 1 0.09 -0.12 -0.04 -0.43 0.55 0.20 0.02 -0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.11 -0.07 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 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 -- 3143.9030 3148.7590 3150.4270 Red. masses -- 1.1032 1.0879 1.0979 Frc consts -- 6.4247 6.3550 6.4202 IR Inten -- 28.3290 2.3021 11.2350 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 -0.01 -0.01 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.05 -0.07 3 1 0.06 -0.07 -0.06 0.01 -0.02 -0.02 -0.44 0.57 0.50 4 1 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.17 -0.03 0.38 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.05 0.02 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.03 0.07 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.02 -0.08 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.20 0.26 0.92 -0.01 0.01 0.03 18 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.12 0.02 -0.09 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 25 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.09 0.08 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 -0.08 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.76 0.25 0.03 0.00 0.00 0.00 0.06 0.02 0.00 33 1 0.11 0.14 0.53 0.00 0.00 0.00 0.03 0.03 0.13 34 1 0.09 -0.14 -0.06 0.00 0.00 0.00 -0.04 0.05 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 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 -- 3162.6124 3174.5132 3177.9774 Red. masses -- 1.1018 1.0886 1.1018 Frc consts -- 6.4929 6.4635 6.5564 IR Inten -- 19.5183 2.4915 0.9316 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 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 0.00 0.02 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 1 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.07 0.39 14 6 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 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.06 0.01 -0.04 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 -0.04 -0.01 -0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.48 0.07 0.86 -0.02 0.00 -0.04 23 8 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 -0.03 0.01 0.09 25 1 0.00 0.00 0.00 -0.02 0.03 0.03 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.06 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.71 -0.32 0.36 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.13 -0.36 0.27 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.10 -0.04 -0.13 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.04 0.02 0.01 -0.74 0.48 0.18 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3184.9702 3188.0199 3561.7099 Red. masses -- 1.0895 1.1022 1.0681 Frc consts -- 6.5117 6.6004 7.9830 IR Inten -- 3.4637 0.0555 1058.6927 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 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 6 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 -0.02 0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 14 6 -0.02 -0.06 0.05 -0.01 -0.02 0.01 0.00 0.00 0.00 15 1 0.25 0.69 -0.62 0.06 0.18 -0.16 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.02 -0.02 -0.06 0.03 -0.04 -0.15 0.00 0.00 0.00 18 6 0.02 -0.01 -0.02 -0.06 0.02 0.06 0.00 0.00 0.00 19 1 -0.19 -0.03 0.13 0.69 0.11 -0.46 0.00 0.00 0.00 20 1 -0.01 0.09 0.08 0.03 -0.34 -0.29 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 1 0.01 0.00 0.02 -0.02 0.00 -0.05 0.00 0.00 0.00 23 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.05 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.34 0.71 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 17 and mass 34.96885 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 35 and mass 78.91834 Atom 40 has atomic number 35 and mass 78.91834 Molecular mass: 417.95459 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7570.813459839.90781********** X 0.99707 0.07420 0.01876 Y -0.07347 0.99661 -0.03709 Z -0.02145 0.03561 0.99914 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01144 0.00880 0.00602 Rotational constants (GHZ): 0.23838 0.18341 0.12539 Zero-point vibrational energy 883891.8 (Joules/Mol) 211.25520 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.70 36.53 53.37 72.16 81.69 (Kelvin) 102.17 134.80 199.06 213.55 215.09 279.62 291.35 325.27 334.49 360.35 384.02 408.70 430.09 456.75 475.73 526.43 538.43 597.42 644.62 701.98 718.44 734.50 757.29 812.94 830.41 868.83 903.01 921.98 933.99 1040.88 1064.76 1102.22 1199.95 1235.76 1243.06 1294.49 1332.20 1345.22 1359.11 1363.68 1403.51 1457.52 1466.99 1474.32 1519.18 1551.19 1569.68 1580.72 1605.10 1618.25 1640.86 1647.61 1667.20 1679.72 1685.86 1713.85 1758.90 1777.59 1791.01 1829.39 1840.01 1842.15 1861.98 1873.84 1888.50 1896.78 1901.12 1939.23 1943.13 1956.44 1977.21 2003.58 2005.78 2020.28 2025.54 2030.63 2037.15 2049.87 2062.92 2083.68 2097.62 2108.28 2130.68 2135.56 2139.91 2145.59 2149.37 2153.53 4362.55 4385.88 4396.90 4403.20 4421.26 4431.98 4457.72 4463.27 4488.96 4510.68 4513.98 4514.56 4523.37 4530.36 4532.76 4550.29 4567.41 4572.40 4582.46 4586.84 5124.50 Zero-point correction= 0.336657 (Hartree/Particle) Thermal correction to Energy= 0.356502 Thermal correction to Enthalpy= 0.357446 Thermal correction to Gibbs Free Energy= 0.285043 Sum of electronic and zero-point Energies= -6342.084998 Sum of electronic and thermal Energies= -6342.065153 Sum of electronic and thermal Enthalpies= -6342.064208 Sum of electronic and thermal Free Energies= -6342.136612 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 223.708 74.407 152.386 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.981 Rotational 0.889 2.981 35.326 Vibrational 221.931 68.445 73.078 Vibration 1 0.593 1.986 6.639 Vibration 2 0.593 1.985 6.161 Vibration 3 0.594 1.982 5.408 Vibration 4 0.595 1.978 4.811 Vibration 5 0.596 1.975 4.566 Vibration 6 0.598 1.968 4.125 Vibration 7 0.603 1.954 3.581 Vibration 8 0.614 1.915 2.827 Vibration 9 0.618 1.904 2.692 Vibration 10 0.618 1.903 2.679 Vibration 11 0.635 1.848 2.186 Vibration 12 0.639 1.836 2.110 Vibration 13 0.650 1.801 1.910 Vibration 14 0.653 1.791 1.860 Vibration 15 0.663 1.762 1.727 Vibration 16 0.672 1.734 1.616 Vibration 17 0.682 1.703 1.509 Vibration 18 0.692 1.676 1.423 Vibration 19 0.704 1.640 1.323 Vibration 20 0.713 1.614 1.257 Vibration 21 0.739 1.542 1.097 Vibration 22 0.745 1.525 1.062 Vibration 23 0.779 1.437 0.908 Vibration 24 0.807 1.365 0.802 Vibration 25 0.844 1.277 0.689 Vibration 26 0.855 1.251 0.660 Vibration 27 0.866 1.227 0.632 Vibration 28 0.881 1.192 0.595 Vibration 29 0.921 1.107 0.514 Vibration 30 0.934 1.081 0.491 Vibration 31 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.775941-131 -131.110172 -301.892326 Total V=0 0.550533D+24 23.740783 54.665173 Vib (Bot) 0.197104-146 -146.705304 -337.801447 Vib (Bot) 1 0.103831D+02 1.016326 2.340178 Vib (Bot) 2 0.815698D+01 0.911529 2.098874 Vib (Bot) 3 0.557861D+01 0.746526 1.718941 Vib (Bot) 4 0.412148D+01 0.615053 1.416211 Vib (Bot) 5 0.363836D+01 0.560906 1.291533 Vib (Bot) 6 0.290404D+01 0.463002 1.066101 Vib (Bot) 7 0.219303D+01 0.341045 0.785285 Vib (Bot) 8 0.147033D+01 0.167413 0.385484 Vib (Bot) 9 0.136678D+01 0.135699 0.312459 Vib (Bot) 10 0.135654D+01 0.132431 0.304935 Vib (Bot) 11 0.102818D+01 0.012068 0.027787 Vib (Bot) 12 0.983737D+00 -0.007121 -0.016396 Vib (Bot) 13 0.872700D+00 -0.059135 -0.136164 Vib (Bot) 14 0.846285D+00 -0.072483 -0.166899 Vib (Bot) 15 0.779106D+00 -0.108404 -0.249608 Vib (Bot) 16 0.725219D+00 -0.139531 -0.321282 Vib (Bot) 17 0.675374D+00 -0.170456 -0.392489 Vib (Bot) 18 0.636571D+00 -0.196153 -0.451659 Vib (Bot) 19 0.593049D+00 -0.226910 -0.522479 Vib (Bot) 20 0.564867D+00 -0.248054 -0.571165 Vib (Bot) 21 0.498975D+00 -0.301921 -0.695199 Vib (Bot) 22 0.485082D+00 -0.314185 -0.723437 Vib (Bot) 23 0.424415D+00 -0.372210 -0.857044 Vib (Bot) 24 0.383365D+00 -0.416387 -0.958767 Vib (Bot) 25 0.340459D+00 -0.467936 -1.077462 Vib (Bot) 26 0.329331D+00 -0.482368 -1.110692 Vib (Bot) 27 0.318928D+00 -0.496307 -1.142790 Vib (Bot) 28 0.304882D+00 -0.515868 -1.187830 Vib (Bot) 29 0.273726D+00 -0.562684 -1.295629 Vib (Bot) 30 0.264770D+00 -0.577132 -1.328895 Vib (Bot) 31 0.246287D+00 -0.608559 -1.401260 Vib (V=0) 0.139846D+09 8.145650 18.756053 Vib (V=0) 1 0.108951D+02 1.037232 2.388315 Vib (V=0) 2 0.867229D+01 0.938134 2.160133 Vib (V=0) 3 0.610098D+01 0.785399 1.808449 Vib (V=0) 4 0.465169D+01 0.667611 1.537232 Vib (V=0) 5 0.417255D+01 0.620402 1.428529 Vib (V=0) 6 0.344676D+01 0.537412 1.237436 Vib (V=0) 7 0.274931D+01 0.439224 1.011350 Vib (V=0) 8 0.205302D+01 0.312392 0.719310 Vib (V=0) 9 0.195537D+01 0.291228 0.670578 Vib (V=0) 10 0.194575D+01 0.289087 0.665647 Vib (V=0) 11 0.164331D+01 0.215718 0.496710 Vib (V=0) 12 0.160351D+01 0.205072 0.472196 Vib (V=0) 13 0.150579D+01 0.177763 0.409315 Vib (V=0) 14 0.148295D+01 0.171128 0.394036 Vib (V=0) 15 0.142575D+01 0.154042 0.354695 Vib (V=0) 16 0.138088D+01 0.140155 0.322718 Vib (V=0) 17 0.134032D+01 0.127207 0.292905 Vib (V=0) 18 0.130946D+01 0.117092 0.269614 Vib (V=0) 19 0.127570D+01 0.105748 0.243493 Vib (V=0) 20 0.125437D+01 0.098426 0.226634 Vib (V=0) 21 0.120638D+01 0.081485 0.187626 Vib (V=0) 22 0.119664D+01 0.077963 0.179516 Vib (V=0) 23 0.115584D+01 0.062898 0.144829 Vib (V=0) 24 0.113005D+01 0.053099 0.122266 Vib (V=0) 25 0.110491D+01 0.043326 0.099761 Vib (V=0) 26 0.109871D+01 0.040885 0.094141 Vib (V=0) 27 0.109306D+01 0.038642 0.088977 Vib (V=0) 28 0.108562D+01 0.035679 0.082153 Vib (V=0) 29 0.107002D+01 0.029393 0.067680 Vib (V=0) 30 0.106578D+01 0.027666 0.063704 Vib (V=0) 31 0.105737D+01 0.024225 0.055781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335853D+09 8.526149 19.632183 Rotational 0.117215D+08 7.068984 16.276937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024258 0.000025651 0.000046177 2 6 -0.000008464 -0.000001604 -0.000004034 3 1 0.000000645 0.000000350 0.000004492 4 1 -0.000005920 0.000000201 -0.000000654 5 6 -0.000009431 0.000009400 -0.000007179 6 1 -0.000003912 -0.000012109 0.000001681 7 6 0.000010576 0.000015208 0.000007727 8 1 -0.000002122 -0.000002533 0.000005477 9 6 -0.000018298 0.000002477 -0.000004651 10 1 -0.000000438 0.000004201 -0.000001680 11 6 0.000000208 -0.000016966 -0.000028694 12 6 -0.000019783 0.000009286 0.000012276 13 1 0.000001830 -0.000006513 -0.000002652 14 6 0.000000707 -0.000017879 0.000000735 15 1 -0.000000244 0.000003080 -0.000003292 16 6 0.000019153 0.000026524 0.000017744 17 1 -0.000000694 0.000003858 -0.000000388 18 6 0.000003436 0.000001323 -0.000008406 19 1 0.000005446 0.000002580 0.000002386 20 1 0.000002414 0.000006992 0.000005957 21 6 0.000005912 0.000017289 -0.000012047 22 1 0.000006480 -0.000000570 0.000009648 23 8 -0.000001839 -0.000009839 -0.000023471 24 1 0.000007302 0.000001547 0.000008203 25 1 -0.000003605 -0.000003070 -0.000009231 26 8 0.000001090 -0.000018265 -0.000000246 27 6 0.000000472 -0.000003282 -0.000003551 28 1 -0.000000126 -0.000004796 -0.000000163 29 1 -0.000006697 0.000002812 -0.000001413 30 1 -0.000003050 -0.000000622 0.000000350 31 6 -0.000003621 0.000007731 -0.000000079 32 1 -0.000004889 -0.000001201 -0.000001183 33 1 -0.000003254 -0.000004299 0.000002141 34 1 -0.000006001 0.000000217 0.000000746 35 8 0.000010919 -0.000017260 0.000018561 36 1 -0.000003353 0.000003333 -0.000010623 37 17 -0.000001357 -0.000009167 0.000002878 38 1 0.000008660 -0.000011024 -0.000010110 39 35 -0.000004668 -0.000001854 -0.000003789 40 35 0.000002258 -0.000001204 -0.000009643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046177 RMS 0.000010016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00017 0.00050 0.00093 0.00108 0.00157 Eigenvalues --- 0.00178 0.00192 0.00243 0.00315 0.00361 Eigenvalues --- 0.00605 0.00690 0.01040 0.01236 0.01316 Eigenvalues --- 0.01374 0.01539 0.01636 0.01818 0.01938 Eigenvalues --- 0.02101 0.02345 0.02398 0.02745 0.02819 Eigenvalues --- 0.03241 0.03376 0.03565 0.04144 0.04383 Eigenvalues --- 0.04532 0.04889 0.04961 0.05137 0.05207 Eigenvalues --- 0.05270 0.05758 0.05904 0.05964 0.06004 Eigenvalues --- 0.06117 0.06218 0.06271 0.06725 0.06850 Eigenvalues --- 0.07398 0.07629 0.08114 0.08517 0.08975 Eigenvalues --- 0.09901 0.10359 0.10841 0.10985 0.11260 Eigenvalues --- 0.11310 0.11970 0.12697 0.13307 0.13636 Eigenvalues --- 0.14160 0.14326 0.15678 0.16197 0.17648 Eigenvalues --- 0.18169 0.18768 0.19526 0.19842 0.21796 Eigenvalues --- 0.23062 0.24760 0.25764 0.26683 0.28983 Eigenvalues --- 0.29728 0.31903 0.34839 0.35486 0.37344 Eigenvalues --- 0.41248 0.41688 0.43735 0.46419 0.49774 Eigenvalues --- 0.51873 0.55510 0.58144 0.62973 0.64977 Eigenvalues --- 0.67483 0.69486 0.73921 0.74407 0.75625 Eigenvalues --- 0.76574 0.76967 0.78390 0.79444 0.81005 Eigenvalues --- 0.82013 0.82918 0.84692 0.86468 0.86818 Eigenvalues --- 0.87886 0.87906 0.88656 0.90513 0.91772 Eigenvalues --- 0.94475 0.95135 0.96746 1.01645 Angle between quadratic step and forces= 82.14 degrees. Linear search not attempted -- first point. TrRot= -0.000166 0.000417 0.000313 0.492877 0.000164 -0.492983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.29568 0.00002 0.00000 0.00033 0.00049 3.29618 Y1 1.12794 0.00003 0.00000 -0.00013 0.00005 1.12799 Z1 1.45186 0.00005 0.00000 0.00052 0.00027 1.45213 X2 2.78819 -0.00001 0.00000 -0.00054 0.00003 2.78822 Y2 3.79832 0.00000 0.00000 -0.00057 -0.00027 3.79805 Z2 2.29222 0.00000 0.00000 0.00131 0.00093 2.29314 X3 3.82007 0.00000 0.00000 0.00007 0.00061 3.82068 Y3 5.13668 0.00000 0.00000 0.00011 0.00020 5.13688 Z3 1.12153 0.00000 0.00000 0.00261 0.00197 1.12351 X4 3.60987 -0.00001 0.00000 -0.00184 -0.00099 3.60887 Y4 3.87858 0.00000 0.00000 -0.00133 -0.00097 3.87761 Z4 4.18458 0.00000 0.00000 0.00191 0.00140 4.18598 X5 0.04795 -0.00001 0.00000 -0.00075 -0.00008 0.04787 Y5 4.64020 0.00001 0.00000 -0.00128 -0.00068 4.63952 Z5 2.38125 -0.00001 0.00000 -0.00012 -0.00018 2.38107 X6 -1.16480 0.00000 0.00000 -0.00056 0.00004 -1.16476 Y6 3.09680 -0.00001 0.00000 -0.00184 -0.00106 3.09574 Z6 3.03162 0.00000 0.00000 -0.00097 -0.00073 3.03089 X7 -2.80265 0.00001 0.00000 0.00035 0.00046 -2.80219 Y7 4.23601 0.00002 0.00000 -0.00062 0.00000 4.23602 Z7 -1.17576 0.00001 0.00000 -0.00059 -0.00020 -1.17596 X8 -4.07498 0.00000 0.00000 0.00001 0.00027 -4.07471 Y8 3.59539 0.00000 0.00000 0.00004 0.00091 3.59631 Z8 0.32762 0.00001 0.00000 -0.00061 0.00002 0.32764 X9 -2.05504 -0.00002 0.00000 -0.00030 -0.00066 -2.05570 Y9 1.93864 0.00000 0.00000 -0.00112 -0.00070 1.93795 Z9 -2.76604 0.00000 0.00000 -0.00018 0.00028 -2.76576 X10 -0.82703 0.00000 0.00000 -0.00102 -0.00154 -0.82856 Y10 2.56694 0.00000 0.00000 -0.00150 -0.00133 2.56561 Z10 -4.30404 0.00000 0.00000 -0.00093 -0.00070 -4.30474 X11 -0.64182 0.00000 0.00000 0.00039 0.00001 -0.64180 Y11 -0.16212 -0.00002 0.00000 -0.00089 -0.00051 -0.16263 Z11 -1.32822 -0.00003 0.00000 -0.00046 -0.00004 -1.32826 X12 -0.66838 -0.00002 0.00000 0.00130 0.00045 -0.66792 Y12 -2.62344 0.00001 0.00000 -0.00041 -0.00014 -2.62358 Z12 -2.80995 0.00001 0.00000 -0.00124 -0.00063 -2.81058 X13 -0.64660 0.00000 0.00000 0.00165 0.00055 -0.64606 Y13 -2.22933 -0.00001 0.00000 0.00025 0.00036 -2.22896 Z13 -4.83125 0.00000 0.00000 -0.00113 -0.00055 -4.83180 X14 1.74594 0.00000 0.00000 0.00154 0.00064 1.74658 Y14 -3.97457 -0.00002 0.00000 -0.00005 0.00002 -3.97455 Z14 -2.10890 0.00000 0.00000 -0.00124 -0.00087 -2.10977 X15 2.29268 0.00000 0.00000 0.00215 0.00091 2.29360 Y15 -5.41523 0.00000 0.00000 0.00063 0.00054 -5.41469 Z15 -3.45777 0.00000 0.00000 -0.00172 -0.00132 -3.45909 X16 3.65391 0.00002 0.00000 0.00106 0.00040 3.65431 Y16 -1.84939 0.00003 0.00000 0.00046 0.00033 -1.84906 Z16 -2.06619 0.00002 0.00000 -0.00001 -0.00008 -2.06627 X17 4.07793 0.00000 0.00000 0.00149 0.00061 4.07854 Y17 -1.31116 0.00000 0.00000 0.00107 0.00074 -1.31042 Z17 -4.00267 0.00000 0.00000 0.00024 0.00007 -4.00260 X18 5.98909 0.00000 0.00000 0.00070 0.00026 5.98935 Y18 -2.00580 0.00000 0.00000 0.00047 0.00022 -2.00559 Z18 -0.42460 -0.00001 0.00000 0.00048 0.00009 -0.42451 X19 7.67336 0.00001 0.00000 0.00096 0.00033 7.67369 Y19 -2.29455 0.00000 0.00000 0.00011 -0.00041 -2.29496 Z19 -1.55631 0.00000 0.00000 0.00095 0.00033 -1.55598 X20 5.82693 0.00000 0.00000 0.00027 -0.00015 5.82678 Y20 -3.55283 0.00001 0.00000 0.00084 0.00071 -3.55213 Z20 0.91842 0.00001 0.00000 0.00086 0.00061 0.91903 X21 6.05599 0.00001 0.00000 0.00044 0.00047 6.05646 Y21 0.46803 0.00002 0.00000 0.00071 0.00056 0.46859 Z21 1.02190 -0.00001 0.00000 0.00003 -0.00057 1.02133 X22 7.02773 0.00001 0.00000 0.00093 0.00120 7.02894 Y22 0.30829 0.00000 0.00000 0.00125 0.00114 0.30943 Z22 2.81928 0.00001 0.00000 -0.00014 -0.00087 2.81841 X23 2.16248 0.00000 0.00000 0.00034 0.00006 2.16254 Y23 0.38487 -0.00001 0.00000 -0.00017 -0.00007 0.38480 Z23 -1.05935 -0.00002 0.00000 0.00010 0.00007 -1.05928 X24 -1.33676 0.00001 0.00000 0.00033 0.00021 -1.33655 Y24 -0.42516 0.00000 0.00000 -0.00151 -0.00091 -0.42607 Z24 0.58996 0.00001 0.00000 -0.00054 0.00000 0.58996 X25 2.51187 0.00000 0.00000 0.00066 0.00087 2.51274 Y25 -0.22585 0.00000 0.00000 -0.00084 -0.00047 -0.22633 Z25 2.79695 -0.00001 0.00000 -0.00002 -0.00005 2.79689 X26 -0.61146 0.00000 0.00000 0.00074 0.00112 -0.61034 Y26 5.32980 -0.00002 0.00000 -0.00156 -0.00109 5.32871 Z26 -0.12536 0.00000 0.00000 -0.00055 -0.00057 -0.12593 X27 -4.12416 0.00000 0.00000 0.00110 0.00120 -4.12296 Y27 6.22230 0.00000 0.00000 -0.00054 0.00010 6.22240 Z27 -2.75959 0.00000 0.00000 -0.00111 -0.00068 -2.76027 X28 -5.82292 0.00000 0.00000 0.00140 0.00129 -5.82163 Y28 5.45480 0.00000 0.00000 -0.00060 0.00015 5.45495 Z28 -3.62562 0.00000 0.00000 -0.00167 -0.00094 -3.62656 X29 -4.64525 -0.00001 0.00000 0.00061 0.00105 -4.64420 Y29 7.81864 0.00000 0.00000 -0.00042 0.00037 7.81901 Z29 -1.56986 0.00000 0.00000 -0.00147 -0.00109 -1.57095 X30 -2.87019 0.00000 0.00000 0.00165 0.00160 -2.86859 Y30 6.89603 0.00000 0.00000 -0.00070 -0.00030 6.89573 Z30 -4.25188 0.00000 0.00000 -0.00071 -0.00052 -4.25240 X31 -0.31896 0.00000 0.00000 -0.00273 -0.00157 -0.32053 Y31 6.88943 0.00001 0.00000 -0.00160 -0.00083 6.88861 Z31 4.12272 0.00000 0.00000 -0.00013 -0.00030 4.12242 X32 -2.27386 0.00000 0.00000 -0.00295 -0.00174 -2.27560 Y32 7.52907 0.00000 0.00000 -0.00239 -0.00142 7.52765 Z32 4.03700 0.00000 0.00000 -0.00137 -0.00131 4.03569 X33 0.12165 0.00000 0.00000 -0.00390 -0.00251 0.11914 Y33 6.38366 0.00000 0.00000 -0.00173 -0.00085 6.38281 Z33 6.07037 0.00000 0.00000 0.00011 -0.00008 6.07028 X34 0.90765 -0.00001 0.00000 -0.00300 -0.00176 0.90589 Y34 8.44357 0.00000 0.00000 -0.00102 -0.00042 8.44314 Z34 3.54858 0.00000 0.00000 0.00090 0.00042 3.54901 X35 -4.20820 0.00001 0.00000 -0.00063 -0.00127 -4.20947 Y35 0.85037 -0.00002 0.00000 -0.00175 -0.00118 0.84918 Z35 -3.88073 0.00002 0.00000 0.00117 0.00202 -3.87871 X36 -5.29365 0.00000 0.00000 -0.00082 -0.00133 -5.29498 Y36 0.21867 0.00000 0.00000 0.00016 0.00094 0.21961 Z36 -2.53324 -0.00001 0.00000 0.00190 0.00296 -2.53028 X37 7.71080 0.00000 0.00000 -0.00077 -0.00074 7.71005 Y37 2.84368 -0.00001 0.00000 0.00071 0.00025 2.84394 Z37 -0.75708 0.00000 0.00000 -0.00092 -0.00194 -0.75902 X38 -2.36045 0.00001 0.00000 0.00171 0.00080 -2.35965 Y38 -3.70058 -0.00001 0.00000 -0.00137 -0.00089 -3.70146 Z38 -2.38608 -0.00001 0.00000 -0.00226 -0.00132 -2.38740 X39 1.35263 0.00000 0.00000 0.00087 0.00026 1.35289 Y39 -5.73560 0.00000 0.00000 -0.00138 -0.00102 -5.73662 Z39 1.12458 0.00000 0.00000 -0.00207 -0.00151 1.12307 X40 -6.90045 0.00000 0.00000 -0.00172 -0.00187 -6.90232 Y40 -1.55779 0.00000 0.00000 0.00667 0.00792 -1.54987 Z40 1.20349 -0.00001 0.00000 0.00419 0.00562 1.20911 Item Value Threshold Converged? 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 20 days 18 hours 19 minutes 43.8 seconds. File lengths (MBytes): RWF= 3867 Int= 0 D2E= 0 Chk= 82 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 8 19:33:20 2016.