Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10019836/Gau-331389.inp" -scrdir="/home/rzepa/ax3-run/10019836/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 331423. 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 4-Aug-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.10599.ax4-login/rwf ---------------------------------------------------------------------- # freq wb97xd/gen scrf=(cpcm,solvent=methanol) integral=(acc2e=12,grid =ultrafine) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 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 -0.12968 -1.17647 1.38033 C -1.28896 -0.53921 2.10451 H -1.23064 0.54583 1.99825 H -1.18301 -0.7743 3.163 C -2.65618 -1.03495 1.64072 H -2.72912 -2.1087 1.84393 C -2.63708 -1.90444 -0.63198 H -2.23247 -2.76746 -0.0922 C -1.62332 -1.44975 -1.69019 H -1.90913 -0.44307 -2.00922 C -0.1777 -1.41142 -1.20797 C 0.77375 -0.729 -2.17497 H 0.25447 0.07995 -2.68998 C 1.86445 -0.11737 -1.31145 H 2.37887 0.70456 -1.79236 C 1.10127 0.39904 -0.11397 H 0.6172 1.32611 -0.39902 C 1.67725 0.44648 1.28025 H 1.23 1.27161 1.83057 H 2.75443 0.58135 1.2547 C 1.28267 -0.88522 1.90488 H 1.94857 -1.6746 1.57313 O -0.04343 -0.58241 0.01232 H 0.16147 -2.41166 -0.93815 H -0.27536 -2.24299 1.2257 O -2.8257 -0.81349 0.25037 C -3.97091 -2.29267 -1.24402 H -3.87351 -3.16133 -1.89328 H -4.67158 -2.53768 -0.44688 H -4.38173 -1.46105 -1.81916 C -3.76905 -0.31341 2.37468 H -4.73761 -0.70123 2.06292 H -3.66858 -0.4481 3.45158 H -3.73306 0.75441 2.15502 O -1.55243 -2.33873 -2.78575 H -2.25191 -2.13434 -3.40605 Cl 1.40468 -0.87457 3.67853 H 1.15246 -1.42578 -2.91413 Br 3.26921 -1.41903 -0.8956 O 2.85212 2.80229 -0.55053 C 2.29469 3.75003 0.34657 H 2.59601 4.76972 0.09309 H 1.21172 3.67431 0.26314 H 2.58229 3.5414 1.38078 H 3.80513 2.82528 -0.47002 B -1.61735 2.92622 -0.63427 F -1.11978 2.05429 -1.62702 F -3.01267 2.83793 -0.5875 F -1.22788 4.23856 -0.9325 F -1.07545 2.55023 0.6138 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 -0.129677 -1.176466 1.380333 2 6 0 -1.288956 -0.539205 2.104513 3 1 0 -1.230639 0.545826 1.998252 4 1 0 -1.183005 -0.774302 3.162995 5 6 0 -2.656179 -1.034945 1.640721 6 1 0 -2.729122 -2.108700 1.843934 7 6 0 -2.637083 -1.904444 -0.631983 8 1 0 -2.232468 -2.767457 -0.092200 9 6 0 -1.623324 -1.449753 -1.690188 10 1 0 -1.909126 -0.443069 -2.009218 11 6 0 -0.177699 -1.411418 -1.207965 12 6 0 0.773748 -0.729001 -2.174974 13 1 0 0.254467 0.079946 -2.689983 14 6 0 1.864449 -0.117369 -1.311448 15 1 0 2.378867 0.704555 -1.792357 16 6 0 1.101273 0.399038 -0.113968 17 1 0 0.617198 1.326109 -0.399024 18 6 0 1.677253 0.446483 1.280246 19 1 0 1.229998 1.271611 1.830571 20 1 0 2.754427 0.581349 1.254700 21 6 0 1.282669 -0.885223 1.904876 22 1 0 1.948571 -1.674601 1.573131 23 8 0 -0.043433 -0.582414 0.012321 24 1 0 0.161470 -2.411656 -0.938151 25 1 0 -0.275356 -2.242993 1.225698 26 8 0 -2.825701 -0.813493 0.250371 27 6 0 -3.970905 -2.292669 -1.244021 28 1 0 -3.873505 -3.161333 -1.893275 29 1 0 -4.671578 -2.537681 -0.446876 30 1 0 -4.381729 -1.461045 -1.819162 31 6 0 -3.769046 -0.313405 2.374683 32 1 0 -4.737615 -0.701226 2.062924 33 1 0 -3.668582 -0.448101 3.451578 34 1 0 -3.733059 0.754406 2.155021 35 8 0 -1.552430 -2.338725 -2.785751 36 1 0 -2.251913 -2.134339 -3.406046 37 17 0 1.404684 -0.874565 3.678532 38 1 0 1.152464 -1.425784 -2.914128 39 35 0 3.269212 -1.419029 -0.895595 40 8 0 2.852124 2.802293 -0.550531 41 6 0 2.294692 3.750031 0.346574 42 1 0 2.596013 4.769715 0.093089 43 1 0 1.211723 3.674308 0.263139 44 1 0 2.582291 3.541397 1.380779 45 1 0 3.805132 2.825280 -0.470017 46 5 0 -1.617346 2.926215 -0.634269 47 9 0 -1.119776 2.054291 -1.627018 48 9 0 -3.012672 2.837933 -0.587497 49 9 0 -1.227880 4.238564 -0.932497 50 9 0 -1.075451 2.550226 0.613798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508133 0.000000 3 H 2.135470 1.091780 0.000000 4 H 2.109294 1.089440 1.761145 0.000000 5 C 2.543824 1.526486 2.158432 2.134360 0.000000 6 H 2.800196 2.145995 3.052175 2.431258 1.095247 7 C 3.296430 3.342115 3.860058 4.218225 2.433429 8 H 3.020155 3.268160 4.043698 3.958577 2.486794 9 C 3.425459 3.916715 4.212022 4.919705 3.511952 10 H 3.897867 4.161326 4.183070 5.233427 3.772328 11 C 2.599384 3.601133 3.901194 4.530105 3.794681 12 C 3.695485 4.754448 4.801934 5.685494 5.139799 13 H 4.277103 5.074711 4.939851 6.087152 5.335714 14 C 3.513390 4.668051 4.579685 5.453364 5.476616 15 H 4.460605 5.494130 5.236644 6.279288 6.337474 16 C 2.496074 3.393398 3.149735 4.163309 4.387902 17 H 3.160192 3.657939 3.125744 4.510037 4.522182 18 C 2.430839 3.232552 2.996871 3.635400 4.593822 19 H 2.836285 3.114358 2.570917 3.432739 4.523120 20 H 3.379904 4.280978 4.053996 4.580693 5.660042 21 C 1.534500 2.602468 2.893672 2.770328 3.950534 22 H 2.145792 3.471753 3.901077 3.625600 4.649457 23 O 1.493919 2.435254 2.574161 3.355919 3.111738 24 H 2.643072 3.855854 4.393988 4.616052 4.060180 25 H 1.087481 2.168547 3.047444 2.594995 2.701841 26 O 2.945693 2.423770 2.728930 3.344154 1.418045 27 C 4.784159 4.634670 5.106706 5.431355 3.410588 28 H 5.354667 5.434865 5.989303 6.205044 4.300295 29 H 5.081384 4.684616 5.227497 5.320791 3.267738 30 H 5.328949 5.080380 5.341306 5.960314 3.889714 31 C 3.870221 2.504960 2.706194 2.742530 1.515847 32 H 4.682401 3.452713 3.722661 3.721659 2.149884 33 H 4.164663 2.735965 3.007260 2.523446 2.156049 34 H 4.160862 2.765795 2.515986 3.139385 2.150803 35 O 4.553167 5.217506 5.595612 6.162100 4.744656 36 H 5.322671 5.817044 6.118229 6.792979 5.180922 37 Cl 2.779771 3.137786 3.433042 2.640448 4.546318 38 H 4.488701 5.650957 5.804990 6.542956 5.950224 39 Br 4.097698 5.527353 5.699444 6.058883 6.456832 40 O 5.333844 5.946714 5.315721 6.547104 7.061684 41 C 5.587181 5.859217 5.042115 6.363662 7.005850 42 H 6.666592 6.879204 6.009505 7.378443 7.979647 43 H 5.155336 5.234286 4.331645 5.825291 6.247837 44 H 5.441783 5.671125 4.888062 5.998250 6.960750 45 H 5.909356 6.625534 6.053697 7.144038 7.816975 46 B 4.806638 4.429210 3.570149 5.319933 4.684607 47 F 4.523522 4.547435 3.928147 5.563197 4.752055 48 F 5.319719 4.650073 3.887865 5.519249 4.482324 49 F 5.989807 5.661646 4.714405 6.473322 6.039154 50 F 3.920497 3.436917 2.440987 4.190759 4.050521 6 7 8 9 10 6 H 0.000000 7 C 2.486032 0.000000 8 H 2.104576 1.095386 0.000000 9 C 3.761252 1.534356 2.158927 0.000000 10 H 4.277090 2.135958 3.030229 1.094018 0.000000 11 C 4.038570 2.573597 2.702933 1.524415 2.139520 12 C 5.506840 3.923806 4.186954 2.549599 2.703155 13 H 5.852211 4.066230 4.587050 2.620242 2.327686 14 C 5.918000 4.890716 5.029340 3.752766 3.851342 15 H 6.872304 5.771750 6.017459 4.546319 4.444204 16 C 4.979363 4.421501 4.597934 3.650469 3.655628 17 H 5.294018 4.591415 4.997201 3.793739 3.479228 18 C 5.124729 5.272283 5.243943 4.828354 4.947119 19 H 5.205892 5.577259 5.656836 5.286115 5.247686 20 H 6.136193 6.229536 6.156116 5.653534 5.783712 21 C 4.194649 4.779008 4.459519 4.657035 5.069831 22 H 4.705591 5.093484 4.631279 4.843371 5.406637 23 O 3.591278 2.981595 3.094707 2.479288 2.754423 24 H 4.023345 2.860577 2.563819 2.162477 3.051211 25 H 2.534012 3.023797 2.417065 3.308873 4.046432 26 O 2.055804 1.415733 2.070569 2.369875 2.466387 27 C 3.333367 1.518022 2.138756 2.533912 2.873583 28 H 4.047762 2.167802 2.468200 2.834443 3.355769 29 H 3.033969 2.138790 2.475449 3.467170 3.802559 30 H 4.070484 2.156336 3.050972 2.761442 2.680702 31 C 2.141546 3.585078 3.803808 4.734827 4.763896 32 H 2.462313 3.622498 3.897388 4.934060 4.964810 33 H 2.494934 4.456500 4.472158 5.623535 5.737247 34 H 3.049925 4.004752 4.439065 4.908659 4.701230 35 O 4.782416 2.450263 2.810957 1.412641 2.079362 36 H 5.271686 2.810095 3.373839 1.951397 2.220141 37 Cl 4.687984 5.998089 5.570488 6.190543 6.596819 38 H 6.178369 4.449491 4.606640 3.033744 3.340348 39 Br 6.630285 5.932069 5.721205 4.956736 5.385893 40 O 7.810353 7.231279 7.555479 6.277607 5.943874 41 C 7.861649 7.566576 7.947663 6.821803 6.387795 42 H 8.873281 8.512075 8.953073 7.724291 7.203408 43 H 7.174424 6.836448 7.313348 6.173247 5.644121 44 H 7.768476 7.807065 8.071754 7.213156 6.894989 45 H 8.508525 7.993664 8.238572 7.016613 6.760473 46 B 5.720831 4.937118 5.752401 4.501566 3.650712 47 F 5.654025 4.354756 5.181023 3.540604 2.646877 48 F 5.519188 4.757435 5.681059 4.640093 3.742202 49 F 7.088727 6.309731 7.127386 5.752167 4.851918 50 F 5.094453 4.882085 5.487702 4.648478 4.066330 11 12 13 14 15 11 C 0.000000 12 C 1.518569 0.000000 13 H 2.146465 1.090542 0.000000 14 C 2.419843 1.519671 2.128693 0.000000 15 H 3.369701 2.185838 2.389340 1.082339 0.000000 16 C 2.471912 2.372233 2.730339 1.510984 2.131332 17 H 2.963157 2.720659 2.633057 2.114659 2.330490 18 C 3.617159 3.759871 4.233366 2.658919 3.162239 19 H 4.291032 4.500556 4.775682 3.493433 3.842793 20 H 4.316619 4.171663 4.696991 2.804529 3.072585 21 C 3.478410 4.114436 4.806400 3.357500 4.171160 22 H 3.510667 4.040131 4.911473 3.279153 4.143917 23 O 1.481342 2.339558 2.798198 2.368258 3.283396 24 H 1.090097 2.176222 3.047236 2.881534 3.918838 25 H 2.573668 3.867475 4.583592 3.941339 4.984134 26 O 3.081586 4.341137 4.351017 4.992131 5.793508 27 C 3.894395 5.081679 5.057062 6.227988 7.042984 28 H 4.146183 5.252861 5.308558 6.521377 7.351696 29 H 4.694963 5.992430 6.012439 7.023179 7.875988 30 H 4.248517 5.219333 4.962590 6.409210 7.099028 31 C 5.190257 6.442754 6.480295 6.735151 7.496486 32 H 5.656494 6.952386 6.936947 7.437373 8.214848 33 H 5.901321 7.174349 7.306704 7.308230 8.086972 34 H 5.351734 6.423446 6.311048 6.641423 7.275982 35 O 2.288928 2.894022 3.020599 4.333942 5.069860 36 H 3.107497 3.556000 3.420197 5.039836 5.666342 37 Cl 5.164301 5.889211 6.541565 5.068001 5.776961 38 H 2.163454 1.084104 1.767445 2.188026 2.701995 39 Br 3.461044 2.887956 3.815159 1.959748 2.471134 40 O 5.231387 4.407777 4.328539 3.174732 2.483266 41 C 5.930419 5.360336 5.181961 4.229767 3.722504 42 H 6.898741 6.220984 5.934835 5.137266 4.486378 43 H 5.473504 5.052262 4.749390 4.157185 3.795619 44 H 6.232938 5.843843 5.828508 4.598908 4.261202 45 H 5.861495 4.972834 5.007228 3.624009 2.877549 46 B 4.606167 4.631599 3.978805 4.673850 4.716636 47 F 3.615834 3.410631 2.629920 3.704226 3.753615 48 F 5.145778 5.438757 4.764571 5.748411 5.922135 49 F 5.753352 5.497906 4.751864 5.355395 5.122226 50 F 4.451899 4.685095 4.334274 4.411989 4.596564 16 17 18 19 20 16 C 0.000000 17 H 1.083995 0.000000 18 C 1.509250 2.171959 0.000000 19 H 2.135225 2.312918 1.087994 0.000000 20 H 2.153928 2.803073 1.085885 1.769738 0.000000 21 C 2.399575 3.262023 1.522925 2.158756 2.177070 22 H 2.804317 3.829649 2.158331 3.043483 2.416632 23 O 1.513125 2.061091 2.372135 2.892243 3.275037 24 H 3.076119 3.803845 3.922734 4.730119 4.526599 25 H 3.266518 4.021799 3.323994 3.870969 4.142141 26 O 4.126027 4.105261 4.787983 4.826322 5.838843 27 C 5.852290 5.904258 6.765838 7.014742 7.728756 28 H 6.371075 6.521989 7.341559 7.717756 8.236923 29 H 6.485442 6.549986 7.224669 7.384177 8.232209 30 H 6.035802 5.896973 7.067974 7.230452 8.033973 31 C 5.515520 5.442480 5.606906 5.272454 6.679120 32 H 6.327879 6.232600 6.563562 6.289553 7.643881 33 H 6.015171 6.028505 5.838914 5.438856 6.865937 34 H 5.352136 5.076882 5.489219 5.000470 6.551946 35 O 4.655739 4.882086 5.892416 6.487439 6.587951 36 H 5.338505 5.408205 6.637795 7.151668 7.359413 37 Cl 4.012129 4.699954 2.751588 2.837525 3.133122 38 H 3.342677 3.766321 4.623155 5.458399 4.896325 39 Br 2.935348 3.849096 3.278529 4.339345 2.981658 40 O 3.005279 2.682716 3.206541 3.262503 2.863738 41 C 3.586851 3.040609 3.488037 3.078699 3.328152 42 H 4.623844 4.002038 4.576439 4.137822 4.349350 43 H 3.298758 2.511167 3.416150 2.868820 3.595765 44 H 3.781812 3.454966 3.226096 2.680100 2.967728 45 H 3.650243 3.523560 3.640050 3.786543 3.018916 46 B 3.748096 2.758417 4.546298 4.113456 5.308390 47 F 3.156302 2.248399 4.342879 4.253110 5.048099 48 F 4.805932 3.936634 5.585955 5.128418 6.461060 49 F 4.564746 3.488739 5.264590 4.741152 5.832480 50 F 3.145692 2.321493 3.528068 2.903530 4.353757 21 22 23 24 25 21 C 0.000000 22 H 1.084711 0.000000 23 O 2.330666 2.756280 0.000000 24 H 3.416122 3.169151 2.071596 0.000000 25 H 2.175377 2.321558 2.069685 2.213935 0.000000 26 O 4.429586 5.028407 2.801978 3.590251 3.082044 27 C 6.284624 6.584721 4.464124 4.145387 4.445117 28 H 6.796525 6.937068 4.995155 4.213704 4.849538 29 H 6.611688 6.975078 5.045162 4.859587 4.712867 30 H 6.803340 7.185120 4.790317 4.724458 5.171549 31 C 5.105636 5.931820 4.419651 5.552160 4.153233 32 H 6.025168 6.774396 5.123908 5.994419 4.794763 33 H 5.205598 6.048576 4.998823 6.147729 4.437360 34 H 5.282848 6.206415 4.471196 5.895678 4.669449 35 O 5.670312 5.630091 3.631929 2.521190 4.210915 36 H 6.500727 6.530515 4.355581 3.462922 5.037026 37 Cl 1.777880 2.317021 3.952657 5.022150 3.272847 38 H 4.850975 4.564120 3.271933 2.420433 4.454735 39 Br 3.474758 2.811409 3.535230 3.262695 4.212216 40 O 4.699999 5.036758 4.489688 5.880062 6.196050 41 C 4.993804 5.572331 4.934433 6.645866 6.579844 42 H 6.081593 6.643712 5.968122 7.652617 7.661960 43 H 4.846613 5.556064 4.444998 6.291668 6.176761 44 H 4.643130 5.257874 5.076704 6.832031 6.453632 45 H 5.076492 5.279224 5.162991 6.396946 6.724078 46 B 5.420738 6.225423 3.899456 5.634660 5.655186 47 F 5.185244 5.793129 3.286055 4.696894 5.226632 48 F 6.206752 7.045936 4.568910 6.144617 6.049495 49 F 6.372341 7.164742 5.053457 6.793802 6.897513 50 F 4.362330 5.283388 3.352651 5.344043 4.897910 26 27 28 29 30 26 O 0.000000 27 C 2.394298 0.000000 28 H 3.347456 1.088850 0.000000 29 H 2.620351 1.089226 1.765767 0.000000 30 H 2.668991 1.091404 1.776165 1.768142 0.000000 31 C 2.377538 4.129558 5.131966 3.704479 4.390990 32 H 2.636924 3.749189 4.738177 3.110631 3.971721 33 H 3.330418 5.053957 5.997589 4.535448 5.414364 34 H 2.628554 4.571075 5.633954 4.299828 4.595990 35 O 3.628442 2.868462 2.619272 3.903717 3.116015 36 H 3.929790 2.766650 2.443922 3.843716 2.740008 37 Cl 5.445381 7.425598 8.008347 7.530332 8.003198 38 H 5.120034 5.457990 5.414299 6.422080 5.641585 39 Br 6.231202 7.300955 7.419528 8.031742 7.706597 40 O 6.778868 8.543611 9.088558 9.226709 8.492002 41 C 6.859550 8.848837 9.530505 9.417739 8.741872 42 H 7.784082 9.735992 10.426017 10.320246 9.548191 43 H 6.036664 8.045867 8.788382 8.585229 7.873661 44 H 7.034861 9.158072 9.865258 9.639197 9.152138 45 H 7.597866 9.341265 9.840054 10.030778 9.339029 46 B 4.028415 5.757412 6.613138 6.262396 5.319195 47 F 3.828701 5.212647 5.903952 5.924039 4.799463 48 F 3.750986 5.260448 6.199781 5.627519 4.676807 49 F 5.429133 7.090715 7.917127 7.616586 6.574076 50 F 3.809207 5.940436 6.836405 6.320123 5.739431 31 32 33 34 35 31 C 0.000000 32 H 1.088910 0.000000 33 H 1.089926 1.770668 0.000000 34 H 1.090764 1.771011 1.769531 0.000000 35 O 5.970376 6.027973 6.852505 6.223651 0.000000 36 H 6.247745 6.175934 7.202594 6.439263 0.956983 37 Cl 5.364924 6.353587 5.096215 5.600985 7.257771 38 H 7.309594 7.745261 8.044909 7.370063 2.857690 39 Br 7.839273 8.566058 8.244610 7.941151 5.259920 40 O 7.880631 8.758363 8.312734 7.408002 7.129262 41 C 7.575860 8.497817 7.926285 6.969794 7.853964 42 H 8.459182 9.359142 8.817608 7.773765 8.719359 43 H 6.720754 7.601260 7.139872 6.046149 7.286483 44 H 7.495787 8.488003 7.699202 6.946252 8.308533 45 H 8.678239 9.582826 9.052642 8.246434 7.793141 46 B 4.917189 5.492655 5.682229 4.119846 5.687942 47 F 5.351470 5.856390 6.208906 4.777318 4.563819 48 F 4.390620 4.746136 5.248082 3.518728 5.810543 49 F 6.173766 6.759609 6.866001 5.286591 6.841097 50 F 4.307732 5.107186 4.875171 3.558542 5.973800 36 37 38 39 40 36 H 0.000000 37 Cl 8.071492 0.000000 38 H 3.511953 6.620470 0.000000 39 Br 6.107115 4.969461 2.924918 0.000000 40 O 7.653463 5.787862 5.133427 4.255889 0.000000 41 C 8.329441 5.768964 6.223016 5.404799 1.419061 42 H 9.133033 6.792096 7.036433 6.303273 2.085807 43 H 7.694158 5.691607 6.009116 5.614090 2.028148 44 H 8.859865 5.115383 6.720381 5.500869 2.085436 45 H 8.360974 6.054871 5.575112 4.299126 0.956679 46 B 5.804708 6.494524 5.639991 6.544302 4.471972 47 F 4.689488 6.565056 4.350937 5.644657 4.182621 48 F 5.765974 7.175979 6.398504 7.594651 5.865021 49 F 6.912379 7.371300 6.455830 7.227279 4.342258 50 F 6.283976 5.222342 5.763551 6.075306 4.104272 41 42 43 44 45 41 C 0.000000 42 H 1.093071 0.000000 43 H 1.088815 1.773441 0.000000 44 H 1.093536 1.779634 1.773483 0.000000 45 H 1.950234 2.357941 2.825621 2.331010 0.000000 46 B 4.116402 4.656172 3.060819 4.698491 5.425904 47 F 4.292923 4.913185 3.410724 4.996361 5.117401 48 F 5.465576 5.970957 4.389603 5.972653 6.818828 49 F 3.779312 3.994509 2.774814 4.511617 5.248092 50 F 3.587312 4.321680 2.572487 3.866491 5.007035 46 47 48 49 50 46 B 0.000000 47 F 1.411870 0.000000 48 F 1.398898 2.297336 0.000000 49 F 1.401029 2.294579 2.294837 0.000000 50 F 1.411626 2.295468 2.297544 2.294504 0.000000 Stoichiometry C14H25BBrClF4O4 Framework group C1[X(C14H25BBrClF4O4)] Deg. of freedom 144 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 -0.129677 -1.176466 1.380333 2 6 0 -1.288956 -0.539205 2.104513 3 1 0 -1.230639 0.545826 1.998252 4 1 0 -1.183005 -0.774302 3.162995 5 6 0 -2.656179 -1.034945 1.640721 6 1 0 -2.729122 -2.108700 1.843934 7 6 0 -2.637083 -1.904444 -0.631983 8 1 0 -2.232468 -2.767457 -0.092200 9 6 0 -1.623324 -1.449753 -1.690188 10 1 0 -1.909126 -0.443069 -2.009218 11 6 0 -0.177699 -1.411418 -1.207965 12 6 0 0.773748 -0.729001 -2.174974 13 1 0 0.254467 0.079946 -2.689983 14 6 0 1.864449 -0.117369 -1.311448 15 1 0 2.378867 0.704555 -1.792357 16 6 0 1.101273 0.399038 -0.113968 17 1 0 0.617198 1.326109 -0.399024 18 6 0 1.677253 0.446483 1.280246 19 1 0 1.229998 1.271611 1.830571 20 1 0 2.754427 0.581349 1.254700 21 6 0 1.282669 -0.885223 1.904876 22 1 0 1.948571 -1.674601 1.573131 23 8 0 -0.043433 -0.582414 0.012321 24 1 0 0.161470 -2.411656 -0.938151 25 1 0 -0.275356 -2.242993 1.225698 26 8 0 -2.825701 -0.813493 0.250371 27 6 0 -3.970905 -2.292669 -1.244021 28 1 0 -3.873505 -3.161333 -1.893275 29 1 0 -4.671578 -2.537681 -0.446876 30 1 0 -4.381729 -1.461045 -1.819162 31 6 0 -3.769046 -0.313405 2.374683 32 1 0 -4.737615 -0.701226 2.062924 33 1 0 -3.668582 -0.448101 3.451578 34 1 0 -3.733059 0.754406 2.155021 35 8 0 -1.552430 -2.338725 -2.785751 36 1 0 -2.251913 -2.134339 -3.406046 37 17 0 1.404684 -0.874565 3.678532 38 1 0 1.152464 -1.425784 -2.914128 39 35 0 3.269212 -1.419029 -0.895595 40 8 0 2.852124 2.802293 -0.550531 41 6 0 2.294692 3.750031 0.346574 42 1 0 2.596013 4.769715 0.093089 43 1 0 1.211723 3.674308 0.263139 44 1 0 2.582291 3.541397 1.380779 45 1 0 3.805132 2.825280 -0.470017 46 5 0 -1.617346 2.926215 -0.634269 47 9 0 -1.119776 2.054291 -1.627018 48 9 0 -3.012672 2.837933 -0.587497 49 9 0 -1.227880 4.238564 -0.932497 50 9 0 -1.075451 2.550226 0.613798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1738637 0.1369444 0.1225324 General basis read from cards: (5D, 7F) There are 1586 symmetry adapted cartesian basis functions of A symmetry. There are 1408 symmetry adapted basis functions of A symmetry. 1408 basis functions, 2061 primitive gaussians, 1586 cartesian basis functions 117 alpha electrons 117 beta electrons nuclear repulsion energy 3498.2992416462 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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 = 3498.2440040241 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= 50. 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= 1408 RedAO= T EigKep= 1.08D-06 NBF= 1408 NBsUse= 1399 1.00D-06 EigRej= 9.35D-07 NBFU= 1399 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= 33486843. Iteration 1 A*A^-1 deviation from unit magnitude is 1.35D-14 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 6.36D-15 for 3325 588. Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2675 638. Error on total polarization charges = 0.01810 SCF Done: E(RwB97XD) = -4308.47267510 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1399 NBasis= 1408 NAE= 117 NBE= 117 NFC= 0 NFV= 0 NROrb= 1399 NOA= 117 NOB= 117 NVA= 1282 NVB= 1282 **** Warning!!: The largest alpha MO coefficient is 0.93382698D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 51 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=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.50D-13 1.00D-09 XBig12= 8.85D+01 9.63D-01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.50D-13 1.00D-09 XBig12= 7.20D+00 2.06D-01. 150 vectors produced by pass 2 Test12= 1.50D-13 1.00D-09 XBig12= 2.40D-01 5.51D-02. 150 vectors produced by pass 3 Test12= 1.50D-13 1.00D-09 XBig12= 5.02D-03 9.14D-03. 150 vectors produced by pass 4 Test12= 1.50D-13 1.00D-09 XBig12= 6.42D-05 8.08D-04. 150 vectors produced by pass 5 Test12= 1.50D-13 1.00D-09 XBig12= 5.33D-07 5.43D-05. 149 vectors produced by pass 6 Test12= 1.50D-13 1.00D-09 XBig12= 4.00D-09 4.91D-06. 71 vectors produced by pass 7 Test12= 1.50D-13 1.00D-09 XBig12= 2.88D-11 2.94D-07. 3 vectors produced by pass 8 Test12= 1.50D-13 1.00D-09 XBig12= 1.99D-13 2.58D-08. 3 vectors produced by pass 9 Test12= 1.50D-13 1.00D-09 XBig12= 1.33D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1126 with 153 vectors. Isotropic polarizability for W= 0.000000 303.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -483.14216-101.70986 -62.68909 -56.48043 -56.47692 Alpha occ. eigenvalues -- -56.47689 -24.75731 -24.75719 -24.75315 -24.75304 Alpha occ. eigenvalues -- -19.39602 -19.27542 -19.26283 -19.25921 -10.40159 Alpha occ. eigenvalues -- -10.39560 -10.39406 -10.38072 -10.37454 -10.36074 Alpha occ. eigenvalues -- -10.34996 -10.34993 -10.32303 -10.32184 -10.32162 Alpha occ. eigenvalues -- -10.30092 -10.27708 -10.27514 -9.59535 -8.82896 Alpha occ. eigenvalues -- -7.34193 -7.33313 -7.33294 -6.94054 -6.65027 Alpha occ. eigenvalues -- -6.63914 -6.63905 -2.75411 -2.75093 -2.75085 Alpha occ. eigenvalues -- -2.74186 -2.74185 -1.29375 -1.26744 -1.23914 Alpha occ. eigenvalues -- -1.23816 -1.23652 -1.16185 -1.15046 -1.13134 Alpha occ. eigenvalues -- -1.00976 -0.98376 -0.94648 -0.92362 -0.89687 Alpha occ. eigenvalues -- -0.88369 -0.84928 -0.84256 -0.80695 -0.78282 Alpha occ. eigenvalues -- -0.77446 -0.74414 -0.73270 -0.71817 -0.70447 Alpha occ. eigenvalues -- -0.69559 -0.66627 -0.64518 -0.64109 -0.62065 Alpha occ. eigenvalues -- -0.61250 -0.61212 -0.60401 -0.59300 -0.58397 Alpha occ. eigenvalues -- -0.58234 -0.58148 -0.57443 -0.56356 -0.55363 Alpha occ. eigenvalues -- -0.54440 -0.53417 -0.53348 -0.52833 -0.52429 Alpha occ. eigenvalues -- -0.52190 -0.51661 -0.50775 -0.50151 -0.49853 Alpha occ. eigenvalues -- -0.49542 -0.49022 -0.48503 -0.47916 -0.47552 Alpha occ. eigenvalues -- -0.47402 -0.47380 -0.47186 -0.46604 -0.46112 Alpha occ. eigenvalues -- -0.45931 -0.44748 -0.44416 -0.44244 -0.44192 Alpha occ. eigenvalues -- -0.44103 -0.43582 -0.43434 -0.42875 -0.41111 Alpha occ. eigenvalues -- -0.40324 -0.40178 -0.39015 -0.38171 -0.37964 Alpha occ. eigenvalues -- -0.37260 -0.34636 Alpha virt. eigenvalues -- 0.03538 0.04573 0.05263 0.05527 0.05781 Alpha virt. eigenvalues -- 0.06373 0.07246 0.07458 0.07547 0.07924 Alpha virt. eigenvalues -- 0.08153 0.09358 0.09441 0.09721 0.09990 Alpha virt. eigenvalues -- 0.10518 0.10664 0.10852 0.11271 0.11763 Alpha virt. eigenvalues -- 0.12167 0.12556 0.12836 0.12942 0.13153 Alpha virt. eigenvalues -- 0.13507 0.13636 0.13918 0.14490 0.14614 Alpha virt. eigenvalues -- 0.15018 0.15369 0.15490 0.15959 0.16523 Alpha virt. eigenvalues -- 0.16619 0.17035 0.17185 0.17298 0.17370 Alpha virt. eigenvalues -- 0.17900 0.18529 0.18691 0.19096 0.19172 Alpha virt. eigenvalues -- 0.19567 0.19788 0.20080 0.20432 0.21022 Alpha virt. eigenvalues -- 0.21088 0.21275 0.21784 0.22188 0.22397 Alpha virt. eigenvalues -- 0.22513 0.22772 0.22965 0.23287 0.23520 Alpha virt. eigenvalues -- 0.23576 0.23864 0.24090 0.24343 0.24820 Alpha virt. eigenvalues -- 0.25225 0.25278 0.25369 0.25619 0.25718 Alpha virt. eigenvalues -- 0.25995 0.26362 0.26597 0.26849 0.27004 Alpha virt. eigenvalues -- 0.27483 0.27631 0.27751 0.27890 0.28195 Alpha virt. eigenvalues -- 0.28414 0.28478 0.28497 0.28665 0.29267 Alpha virt. eigenvalues -- 0.29473 0.29844 0.29895 0.30032 0.30277 Alpha virt. eigenvalues -- 0.30348 0.30654 0.30735 0.31037 0.31285 Alpha virt. eigenvalues -- 0.31519 0.31683 0.32075 0.32243 0.32613 Alpha virt. eigenvalues -- 0.32700 0.32918 0.33355 0.33470 0.33558 Alpha virt. eigenvalues -- 0.33831 0.34272 0.34479 0.34815 0.35048 Alpha virt. eigenvalues -- 0.35336 0.35366 0.35656 0.35934 0.36067 Alpha virt. eigenvalues -- 0.36222 0.36435 0.36700 0.36872 0.37072 Alpha virt. eigenvalues -- 0.37319 0.37583 0.37792 0.37946 0.38148 Alpha virt. eigenvalues -- 0.38385 0.38587 0.38805 0.38954 0.39371 Alpha virt. eigenvalues -- 0.39685 0.39775 0.40118 0.40304 0.40618 Alpha virt. eigenvalues -- 0.40810 0.40884 0.41076 0.41188 0.41702 Alpha virt. eigenvalues -- 0.41798 0.42093 0.42451 0.42645 0.42858 Alpha virt. eigenvalues -- 0.43013 0.43434 0.43470 0.43641 0.43912 Alpha virt. eigenvalues -- 0.44037 0.44264 0.44558 0.44716 0.45042 Alpha virt. eigenvalues -- 0.45128 0.45587 0.45672 0.45896 0.45971 Alpha virt. eigenvalues -- 0.46328 0.46488 0.46686 0.47105 0.47239 Alpha virt. eigenvalues -- 0.47448 0.47705 0.47990 0.48111 0.48384 Alpha virt. eigenvalues -- 0.48700 0.48977 0.49034 0.49383 0.49525 Alpha virt. eigenvalues -- 0.49930 0.50043 0.50555 0.50669 0.50729 Alpha virt. eigenvalues -- 0.50929 0.51129 0.51322 0.51796 0.51949 Alpha virt. eigenvalues -- 0.52264 0.52364 0.52699 0.53015 0.53230 Alpha virt. eigenvalues -- 0.53740 0.53799 0.54080 0.54104 0.54452 Alpha virt. eigenvalues -- 0.54728 0.55124 0.55277 0.55525 0.55799 Alpha virt. eigenvalues -- 0.55992 0.56275 0.56573 0.56612 0.56781 Alpha virt. eigenvalues -- 0.57225 0.57356 0.57499 0.57827 0.58081 Alpha virt. eigenvalues -- 0.58482 0.58804 0.59049 0.59298 0.59474 Alpha virt. eigenvalues -- 0.59959 0.60149 0.60653 0.60866 0.60906 Alpha virt. eigenvalues -- 0.61028 0.61681 0.61996 0.62308 0.62554 Alpha virt. eigenvalues -- 0.62749 0.63028 0.63217 0.63599 0.63718 Alpha virt. eigenvalues -- 0.63974 0.64340 0.64557 0.64796 0.64873 Alpha virt. eigenvalues -- 0.65356 0.65547 0.65838 0.65934 0.66476 Alpha virt. eigenvalues -- 0.66568 0.66790 0.67295 0.67489 0.67946 Alpha virt. eigenvalues -- 0.67951 0.68394 0.68409 0.68645 0.69085 Alpha virt. eigenvalues -- 0.69373 0.70019 0.70304 0.70475 0.70750 Alpha virt. eigenvalues -- 0.71160 0.71274 0.71446 0.71653 0.71879 Alpha virt. eigenvalues -- 0.71925 0.72086 0.72612 0.72866 0.73131 Alpha virt. eigenvalues -- 0.73251 0.73332 0.73708 0.73912 0.74613 Alpha virt. eigenvalues -- 0.74719 0.74810 0.75150 0.75588 0.75611 Alpha virt. eigenvalues -- 0.75704 0.76251 0.76334 0.76787 0.76878 Alpha virt. eigenvalues -- 0.77038 0.77361 0.77740 0.78117 0.78280 Alpha virt. eigenvalues -- 0.78485 0.78860 0.79304 0.79486 0.79641 Alpha virt. eigenvalues -- 0.80112 0.80159 0.80433 0.80624 0.80902 Alpha virt. eigenvalues -- 0.81369 0.81425 0.81646 0.81904 0.82266 Alpha virt. eigenvalues -- 0.82555 0.82975 0.83186 0.83314 0.84067 Alpha virt. eigenvalues -- 0.84297 0.84380 0.84828 0.84953 0.85231 Alpha virt. eigenvalues -- 0.85556 0.85896 0.86010 0.86581 0.86750 Alpha virt. eigenvalues -- 0.87174 0.87313 0.87596 0.87877 0.88053 Alpha virt. eigenvalues -- 0.88310 0.88337 0.88989 0.89197 0.89360 Alpha virt. eigenvalues -- 0.89718 0.90052 0.90457 0.90596 0.90925 Alpha virt. eigenvalues -- 0.91106 0.91719 0.92259 0.92364 0.92548 Alpha virt. eigenvalues -- 0.92748 0.93136 0.93371 0.93727 0.94055 Alpha virt. eigenvalues -- 0.94111 0.94825 0.94868 0.95127 0.95153 Alpha virt. eigenvalues -- 0.95525 0.95689 0.96223 0.96548 0.97056 Alpha virt. eigenvalues -- 0.97304 0.98008 0.98182 0.98440 0.98762 Alpha virt. eigenvalues -- 0.98930 0.99626 0.99981 1.00079 1.00230 Alpha virt. eigenvalues -- 1.00559 1.00968 1.01552 1.01653 1.02146 Alpha virt. eigenvalues -- 1.02418 1.02640 1.03451 1.03543 1.04466 Alpha virt. eigenvalues -- 1.05068 1.05459 1.05787 1.06227 1.06817 Alpha virt. eigenvalues -- 1.06991 1.07215 1.07668 1.07860 1.08208 Alpha virt. eigenvalues -- 1.08689 1.09685 1.10120 1.10481 1.10755 Alpha virt. eigenvalues -- 1.11137 1.11801 1.12124 1.12834 1.13022 Alpha virt. eigenvalues -- 1.13647 1.13881 1.14438 1.14531 1.15481 Alpha virt. eigenvalues -- 1.16193 1.16372 1.16737 1.17462 1.17660 Alpha virt. eigenvalues -- 1.17833 1.18195 1.18260 1.19194 1.19767 Alpha virt. eigenvalues -- 1.20406 1.20577 1.20912 1.21591 1.21882 Alpha virt. eigenvalues -- 1.22142 1.23020 1.23245 1.23658 1.24062 Alpha virt. eigenvalues -- 1.24344 1.25048 1.25219 1.25572 1.26012 Alpha virt. eigenvalues -- 1.26516 1.26848 1.27147 1.27610 1.28059 Alpha virt. eigenvalues -- 1.28471 1.29099 1.29730 1.29764 1.29921 Alpha virt. eigenvalues -- 1.30719 1.31227 1.31411 1.31697 1.32514 Alpha virt. eigenvalues -- 1.32623 1.33054 1.33214 1.33821 1.34751 Alpha virt. eigenvalues -- 1.34917 1.35348 1.35932 1.36435 1.36991 Alpha virt. eigenvalues -- 1.37243 1.37673 1.37914 1.38308 1.38576 Alpha virt. eigenvalues -- 1.38794 1.39219 1.39696 1.39967 1.40124 Alpha virt. eigenvalues -- 1.40466 1.40756 1.41102 1.42083 1.42866 Alpha virt. eigenvalues -- 1.43131 1.43262 1.43813 1.44202 1.44345 Alpha virt. eigenvalues -- 1.44813 1.45431 1.45778 1.46058 1.46149 Alpha virt. eigenvalues -- 1.46748 1.47227 1.47554 1.48218 1.48410 Alpha virt. eigenvalues -- 1.48736 1.49147 1.49635 1.49961 1.50167 Alpha virt. eigenvalues -- 1.50628 1.51096 1.51686 1.52120 1.52736 Alpha virt. eigenvalues -- 1.52913 1.53592 1.54117 1.54444 1.54914 Alpha virt. eigenvalues -- 1.55835 1.56017 1.56138 1.56823 1.57120 Alpha virt. eigenvalues -- 1.57689 1.58209 1.58581 1.59367 1.59610 Alpha virt. eigenvalues -- 1.60044 1.60671 1.60846 1.61825 1.62136 Alpha virt. eigenvalues -- 1.62367 1.62798 1.62984 1.63630 1.64180 Alpha virt. eigenvalues -- 1.64597 1.65075 1.65368 1.65702 1.66402 Alpha virt. eigenvalues -- 1.66432 1.66519 1.67371 1.67943 1.68313 Alpha virt. eigenvalues -- 1.68799 1.69166 1.69524 1.69788 1.70445 Alpha virt. eigenvalues -- 1.70685 1.71144 1.71495 1.72213 1.72476 Alpha virt. eigenvalues -- 1.72857 1.73091 1.73844 1.74123 1.74759 Alpha virt. eigenvalues -- 1.74799 1.75262 1.75566 1.76125 1.76605 Alpha virt. eigenvalues -- 1.76805 1.77278 1.78103 1.78628 1.79137 Alpha virt. eigenvalues -- 1.79408 1.79847 1.80149 1.80209 1.81060 Alpha virt. eigenvalues -- 1.81384 1.81840 1.82199 1.82719 1.82877 Alpha virt. eigenvalues -- 1.83502 1.84433 1.84617 1.84788 1.85569 Alpha virt. eigenvalues -- 1.86227 1.86771 1.87074 1.87736 1.88571 Alpha virt. eigenvalues -- 1.88653 1.89498 1.89702 1.90970 1.91607 Alpha virt. eigenvalues -- 1.91932 1.92421 1.93064 1.94010 1.94505 Alpha virt. eigenvalues -- 1.94671 1.95445 1.96006 1.96680 1.97015 Alpha virt. eigenvalues -- 1.97963 1.98918 1.99385 2.00047 2.00309 Alpha virt. eigenvalues -- 2.00867 2.01929 2.02671 2.03401 2.03697 Alpha virt. eigenvalues -- 2.04515 2.04964 2.05701 2.05953 2.06503 Alpha virt. eigenvalues -- 2.07296 2.08060 2.08195 2.08977 2.09830 Alpha virt. eigenvalues -- 2.10005 2.11479 2.11519 2.12419 2.12529 Alpha virt. eigenvalues -- 2.12917 2.13844 2.14224 2.14628 2.15480 Alpha virt. eigenvalues -- 2.15792 2.16949 2.17791 2.18111 2.18878 Alpha virt. eigenvalues -- 2.19709 2.20309 2.20728 2.21024 2.21452 Alpha virt. eigenvalues -- 2.22907 2.23658 2.24399 2.24901 2.25488 Alpha virt. eigenvalues -- 2.26722 2.26975 2.27172 2.28513 2.28672 Alpha virt. eigenvalues -- 2.29188 2.30441 2.31579 2.32044 2.32090 Alpha virt. eigenvalues -- 2.33067 2.33455 2.34753 2.35326 2.35990 Alpha virt. eigenvalues -- 2.36021 2.36631 2.36983 2.37740 2.38187 Alpha virt. eigenvalues -- 2.39800 2.40268 2.41002 2.41915 2.42269 Alpha virt. eigenvalues -- 2.43065 2.44377 2.45173 2.45538 2.46442 Alpha virt. eigenvalues -- 2.47076 2.47213 2.48009 2.48553 2.49050 Alpha virt. eigenvalues -- 2.49670 2.50132 2.50958 2.51242 2.52401 Alpha virt. eigenvalues -- 2.53926 2.54289 2.54887 2.56505 2.56978 Alpha virt. eigenvalues -- 2.57489 2.57805 2.58579 2.59716 2.61336 Alpha virt. eigenvalues -- 2.61506 2.62499 2.62960 2.63147 2.63802 Alpha virt. eigenvalues -- 2.64775 2.65764 2.66365 2.67456 2.68682 Alpha virt. eigenvalues -- 2.69629 2.70377 2.71069 2.72294 2.73086 Alpha virt. eigenvalues -- 2.74181 2.75071 2.75221 2.76342 2.77446 Alpha virt. eigenvalues -- 2.77714 2.79040 2.79553 2.80647 2.81041 Alpha virt. eigenvalues -- 2.82262 2.82763 2.83540 2.85945 2.86196 Alpha virt. eigenvalues -- 2.87411 2.87670 2.89146 2.90174 2.91696 Alpha virt. eigenvalues -- 2.91822 2.92881 2.93532 2.94677 2.94903 Alpha virt. eigenvalues -- 2.95443 2.96233 2.96939 2.97264 2.98543 Alpha virt. eigenvalues -- 2.99212 2.99715 3.00489 3.00590 3.01688 Alpha virt. eigenvalues -- 3.01980 3.02553 3.03000 3.03453 3.04535 Alpha virt. eigenvalues -- 3.04804 3.05054 3.05437 3.06119 3.06882 Alpha virt. eigenvalues -- 3.07655 3.08366 3.08705 3.09469 3.10421 Alpha virt. eigenvalues -- 3.10893 3.11269 3.11742 3.12153 3.12512 Alpha virt. eigenvalues -- 3.13427 3.14044 3.14655 3.15344 3.15729 Alpha virt. eigenvalues -- 3.16674 3.17206 3.17521 3.17618 3.18262 Alpha virt. eigenvalues -- 3.18834 3.19323 3.19482 3.19884 3.20235 Alpha virt. eigenvalues -- 3.20942 3.21534 3.22102 3.22553 3.22741 Alpha virt. eigenvalues -- 3.23499 3.23759 3.24641 3.24851 3.25416 Alpha virt. eigenvalues -- 3.26388 3.26682 3.27085 3.27333 3.27701 Alpha virt. eigenvalues -- 3.28133 3.29577 3.29772 3.29996 3.30451 Alpha virt. eigenvalues -- 3.32048 3.32282 3.32915 3.33465 3.33942 Alpha virt. eigenvalues -- 3.35206 3.35714 3.36168 3.36412 3.37564 Alpha virt. eigenvalues -- 3.37825 3.38607 3.39335 3.39762 3.40339 Alpha virt. eigenvalues -- 3.40747 3.41163 3.41576 3.42292 3.42728 Alpha virt. eigenvalues -- 3.43097 3.43690 3.43812 3.44599 3.45681 Alpha virt. eigenvalues -- 3.45986 3.46700 3.47470 3.48106 3.48377 Alpha virt. eigenvalues -- 3.48766 3.50447 3.50664 3.51152 3.51838 Alpha virt. eigenvalues -- 3.52730 3.53399 3.53870 3.54105 3.54419 Alpha virt. eigenvalues -- 3.54976 3.55614 3.56185 3.56608 3.57072 Alpha virt. eigenvalues -- 3.57607 3.58260 3.58557 3.59033 3.59850 Alpha virt. eigenvalues -- 3.60297 3.60363 3.61751 3.61937 3.62388 Alpha virt. eigenvalues -- 3.63178 3.63586 3.63757 3.64542 3.65183 Alpha virt. eigenvalues -- 3.65432 3.66059 3.66668 3.66746 3.67437 Alpha virt. eigenvalues -- 3.67859 3.68797 3.69719 3.69772 3.70346 Alpha virt. eigenvalues -- 3.70945 3.71620 3.72240 3.72381 3.72828 Alpha virt. eigenvalues -- 3.74458 3.74743 3.74877 3.75836 3.76405 Alpha virt. eigenvalues -- 3.76983 3.77437 3.77973 3.78376 3.78742 Alpha virt. eigenvalues -- 3.80408 3.80663 3.80894 3.81221 3.82585 Alpha virt. eigenvalues -- 3.83444 3.84087 3.84358 3.85186 3.85670 Alpha virt. eigenvalues -- 3.86229 3.87437 3.87643 3.88234 3.88491 Alpha virt. eigenvalues -- 3.88927 3.89446 3.90333 3.90977 3.91157 Alpha virt. eigenvalues -- 3.91537 3.92312 3.92713 3.93753 3.94478 Alpha virt. eigenvalues -- 3.94755 3.95314 3.95958 3.96118 3.97267 Alpha virt. eigenvalues -- 3.97531 3.98116 3.99020 3.99359 4.00564 Alpha virt. eigenvalues -- 4.01117 4.01737 4.02620 4.03273 4.04456 Alpha virt. eigenvalues -- 4.04973 4.05138 4.06035 4.07058 4.07622 Alpha virt. eigenvalues -- 4.08606 4.08929 4.09339 4.10292 4.10526 Alpha virt. eigenvalues -- 4.11414 4.11779 4.12681 4.13644 4.14326 Alpha virt. eigenvalues -- 4.14645 4.15325 4.15521 4.15676 4.17268 Alpha virt. eigenvalues -- 4.17483 4.17639 4.18150 4.18827 4.19746 Alpha virt. eigenvalues -- 4.20267 4.21078 4.21267 4.22150 4.22976 Alpha virt. eigenvalues -- 4.23566 4.24102 4.24532 4.24645 4.25602 Alpha virt. eigenvalues -- 4.26455 4.27177 4.27436 4.27844 4.28782 Alpha virt. eigenvalues -- 4.29156 4.29739 4.30259 4.30888 4.31379 Alpha virt. eigenvalues -- 4.32286 4.32380 4.33157 4.33880 4.34054 Alpha virt. eigenvalues -- 4.34307 4.35266 4.35710 4.36167 4.36839 Alpha virt. eigenvalues -- 4.37016 4.37407 4.38525 4.39128 4.39263 Alpha virt. eigenvalues -- 4.40342 4.40799 4.41201 4.41613 4.41890 Alpha virt. eigenvalues -- 4.42657 4.43057 4.43135 4.44399 4.44603 Alpha virt. eigenvalues -- 4.45329 4.46572 4.46789 4.47476 4.48318 Alpha virt. eigenvalues -- 4.48943 4.49244 4.49881 4.51090 4.51339 Alpha virt. eigenvalues -- 4.52644 4.53031 4.53318 4.54343 4.55631 Alpha virt. eigenvalues -- 4.56116 4.57056 4.57587 4.57817 4.58512 Alpha virt. eigenvalues -- 4.58838 4.59700 4.60356 4.60952 4.61723 Alpha virt. eigenvalues -- 4.62894 4.63645 4.64076 4.64658 4.64897 Alpha virt. eigenvalues -- 4.65717 4.66816 4.67381 4.68138 4.68562 Alpha virt. eigenvalues -- 4.68936 4.69645 4.69869 4.70121 4.71060 Alpha virt. eigenvalues -- 4.71669 4.73033 4.73385 4.73647 4.75419 Alpha virt. eigenvalues -- 4.75799 4.76378 4.76886 4.77497 4.79490 Alpha virt. eigenvalues -- 4.79859 4.80248 4.81371 4.82136 4.83143 Alpha virt. eigenvalues -- 4.83720 4.84231 4.84784 4.86977 4.87134 Alpha virt. eigenvalues -- 4.88051 4.89084 4.89696 4.90930 4.91764 Alpha virt. eigenvalues -- 4.92353 4.93380 4.93658 4.93921 4.94639 Alpha virt. eigenvalues -- 4.96170 4.96436 4.97984 4.98617 4.99286 Alpha virt. eigenvalues -- 5.00169 5.01406 5.01831 5.02752 5.03464 Alpha virt. eigenvalues -- 5.05222 5.05548 5.06612 5.06951 5.07760 Alpha virt. eigenvalues -- 5.09072 5.09493 5.10257 5.11765 5.12140 Alpha virt. eigenvalues -- 5.13414 5.13988 5.14518 5.14856 5.16294 Alpha virt. eigenvalues -- 5.16418 5.17877 5.19447 5.20003 5.20409 Alpha virt. eigenvalues -- 5.21361 5.21759 5.22348 5.22631 5.23784 Alpha virt. eigenvalues -- 5.23999 5.24929 5.26272 5.27530 5.28197 Alpha virt. eigenvalues -- 5.28299 5.29645 5.30109 5.30727 5.31963 Alpha virt. eigenvalues -- 5.32558 5.32965 5.35323 5.36044 5.36728 Alpha virt. eigenvalues -- 5.36903 5.37960 5.38505 5.39255 5.39923 Alpha virt. eigenvalues -- 5.41895 5.42598 5.43299 5.44157 5.44421 Alpha virt. eigenvalues -- 5.46331 5.47966 5.48183 5.49231 5.50693 Alpha virt. eigenvalues -- 5.51211 5.51967 5.52879 5.53996 5.55124 Alpha virt. eigenvalues -- 5.56299 5.57277 5.58132 5.60812 5.61195 Alpha virt. eigenvalues -- 5.63279 5.63484 5.64454 5.65006 5.65222 Alpha virt. eigenvalues -- 5.67949 5.69381 5.70061 5.71239 5.71997 Alpha virt. eigenvalues -- 5.72671 5.73468 5.75647 5.76457 5.76630 Alpha virt. eigenvalues -- 5.77087 5.77811 5.78472 5.81139 5.81967 Alpha virt. eigenvalues -- 5.83227 5.83831 5.84103 5.85346 5.86497 Alpha virt. eigenvalues -- 5.87895 5.88206 5.90013 5.90616 5.93662 Alpha virt. eigenvalues -- 5.94275 5.95149 5.95445 5.96013 5.99065 Alpha virt. eigenvalues -- 6.01288 6.02141 6.03175 6.06023 6.08100 Alpha virt. eigenvalues -- 6.08754 6.11725 6.13719 6.16312 6.18344 Alpha virt. eigenvalues -- 6.21298 6.26588 6.29815 6.32413 6.33927 Alpha virt. eigenvalues -- 6.36229 6.40914 6.53817 6.65270 6.67924 Alpha virt. eigenvalues -- 6.71201 6.74110 6.83971 6.86553 6.87177 Alpha virt. eigenvalues -- 6.89113 6.97753 6.99835 7.00110 7.01050 Alpha virt. eigenvalues -- 7.01189 7.01845 7.02259 7.02627 7.02987 Alpha virt. eigenvalues -- 7.03289 7.04088 7.04389 7.04668 7.04864 Alpha virt. eigenvalues -- 7.06425 7.07012 7.09329 7.13671 7.14409 Alpha virt. eigenvalues -- 7.14865 7.15140 7.21015 7.23390 7.24287 Alpha virt. eigenvalues -- 7.25511 7.25662 7.33005 7.34246 7.38596 Alpha virt. eigenvalues -- 7.39468 7.42571 7.43667 7.47587 7.49686 Alpha virt. eigenvalues -- 7.50507 7.51236 7.56153 7.56908 7.57113 Alpha virt. eigenvalues -- 7.59034 7.59295 7.60426 7.75028 7.82836 Alpha virt. eigenvalues -- 7.84688 7.86751 7.88531 7.91364 8.27415 Alpha virt. eigenvalues -- 8.31773 8.32893 8.42896 8.49998 8.51482 Alpha virt. eigenvalues -- 8.66912 8.69328 8.70519 8.71786 8.73604 Alpha virt. eigenvalues -- 8.76851 8.80828 8.86387 8.99354 9.01018 Alpha virt. eigenvalues -- 9.02009 9.08009 9.11465 9.12173 9.17679 Alpha virt. eigenvalues -- 9.20971 9.22385 9.26681 9.32013 9.33085 Alpha virt. eigenvalues -- 11.19879 11.23534 11.66971 15.88984 23.36652 Alpha virt. eigenvalues -- 23.42647 23.52333 23.55184 23.63464 23.63955 Alpha virt. eigenvalues -- 23.68594 23.76505 23.86320 23.91160 23.92723 Alpha virt. eigenvalues -- 23.98787 24.02974 24.07351 27.09975 44.44582 Alpha virt. eigenvalues -- 44.81167 45.10165 45.15126 57.82876 58.03575 Alpha virt. eigenvalues -- 58.18762 58.21005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.356691 0.127270 -0.413334 -0.004371 -0.184965 -0.062936 2 C 0.127270 7.128534 0.082069 0.094556 -0.232001 -0.120572 3 H -0.413334 0.082069 1.474090 -0.274258 -0.111891 -0.011971 4 H -0.004371 0.094556 -0.274258 0.994760 -0.124359 0.012387 5 C -0.184965 -0.232001 -0.111891 -0.124359 6.358399 0.284986 6 H -0.062936 -0.120572 -0.011971 0.012387 0.284986 0.744962 7 C 0.121695 0.044498 -0.006301 0.015248 0.023963 -0.021962 8 H -0.028024 -0.011052 0.005471 -0.004427 0.036034 -0.024608 9 C 0.076900 0.014748 -0.012131 -0.005214 -0.070327 0.022695 10 H 0.023988 -0.001251 0.002161 -0.000663 0.012795 0.005610 11 C -0.077957 -0.051953 0.004679 0.002357 0.012167 0.010355 12 C -0.069305 0.008102 0.008808 -0.000928 0.005923 -0.000267 13 H -0.008770 -0.001924 0.000540 0.000134 -0.000801 0.000031 14 C -0.083662 -0.011356 0.005603 0.000305 0.000718 0.000821 15 H -0.004807 -0.003014 -0.000311 0.000159 -0.000212 0.000021 16 C 0.015529 -0.070499 0.017164 -0.027757 0.012871 -0.007162 17 H 0.034127 0.003742 -0.013978 0.000059 -0.021401 -0.001060 18 C -0.241468 0.020091 -0.051549 0.017406 -0.002829 -0.000474 19 H 0.008778 -0.010493 -0.005401 0.001224 0.001625 0.000786 20 H -0.026855 -0.016303 0.000956 -0.002781 -0.000533 0.000148 21 C 0.092878 0.066630 0.002895 -0.031073 0.037581 0.001974 22 H 0.048264 0.016567 0.008789 -0.017811 -0.001351 0.000446 23 O -0.546803 -0.338918 0.307939 -0.116237 0.005064 -0.011784 24 H -0.210460 0.023157 0.013594 -0.004148 0.024304 0.012545 25 H -0.022292 -0.226828 -0.082320 0.108246 -0.040326 0.023129 26 O 0.111964 0.210116 -0.131131 0.027925 -0.228103 -0.117633 27 C 0.019898 0.007540 -0.001982 0.000560 0.002550 -0.024210 28 H -0.000243 -0.000130 0.000045 -0.000077 0.001726 -0.000656 29 H 0.001509 -0.000104 0.000156 -0.000076 0.007419 -0.001191 30 H -0.001864 -0.001819 -0.000052 0.000119 0.005875 0.002117 31 C -0.037046 0.090823 0.035487 0.016589 -0.508446 -0.072451 32 H -0.002765 0.001989 0.010495 -0.003185 -0.010127 -0.018722 33 H 0.009269 0.025889 -0.025038 0.007046 -0.042810 -0.006081 34 H -0.003287 -0.000661 0.008913 -0.010100 -0.076186 -0.001339 35 O -0.010434 -0.002200 0.000511 -0.000212 0.004990 -0.003421 36 H 0.000689 -0.000361 0.000027 0.000001 0.000015 0.000209 37 Cl -0.169012 0.056984 -0.002517 -0.116799 0.019009 0.000418 38 H -0.000654 0.002051 0.000286 -0.000035 0.000201 0.000038 39 Br -0.021779 0.000326 -0.001026 -0.000208 0.000296 0.000116 40 O -0.001254 -0.000030 -0.000363 0.000154 -0.000084 -0.000006 41 C 0.001906 0.003117 -0.000908 0.000353 -0.000314 -0.000008 42 H 0.000082 -0.000035 0.000042 0.000000 -0.000007 0.000000 43 H -0.000488 -0.001777 0.000693 -0.000147 -0.000107 -0.000003 44 H 0.000507 -0.000868 0.000352 -0.000085 0.000032 0.000001 45 H 0.000552 -0.000026 -0.000027 -0.000004 0.000008 0.000000 46 B 0.017355 0.060049 -0.048731 0.006956 -0.025926 -0.002121 47 F -0.007828 -0.015230 0.007117 -0.000778 0.011784 0.000873 48 F -0.003143 -0.008363 0.011145 -0.000644 0.003240 0.000047 49 F -0.000038 0.001048 -0.000641 0.000011 0.000080 0.000001 50 F 0.007169 -0.056787 0.070722 -0.003417 0.010590 0.000598 7 8 9 10 11 12 1 C 0.121695 -0.028024 0.076900 0.023988 -0.077957 -0.069305 2 C 0.044498 -0.011052 0.014748 -0.001251 -0.051953 0.008102 3 H -0.006301 0.005471 -0.012131 0.002161 0.004679 0.008808 4 H 0.015248 -0.004427 -0.005214 -0.000663 0.002357 -0.000928 5 C 0.023963 0.036034 -0.070327 0.012795 0.012167 0.005923 6 H -0.021962 -0.024608 0.022695 0.005610 0.010355 -0.000267 7 C 6.900967 0.288474 -0.065839 -0.248188 -0.231992 -0.003160 8 H 0.288474 0.854861 -0.241731 -0.024576 -0.032355 -0.006204 9 C -0.065839 -0.241731 7.471776 0.152561 -0.439945 0.206912 10 H -0.248188 -0.024576 0.152561 1.326573 -0.089210 0.015545 11 C -0.231992 -0.032355 -0.439945 -0.089210 6.978479 -0.566716 12 C -0.003160 -0.006204 0.206912 0.015545 -0.566716 6.744816 13 H -0.013517 0.002558 -0.135557 -0.014937 0.103680 0.015014 14 C 0.013528 0.001691 0.083026 -0.001095 -0.054863 0.422592 15 H 0.000544 0.000132 -0.008516 -0.001079 0.003696 -0.001983 16 C -0.026178 -0.010000 -0.129207 0.013948 0.021446 -0.376549 17 H 0.017387 0.000000 -0.024449 0.000529 0.076491 -0.120118 18 C -0.001570 -0.000768 -0.011162 -0.003499 -0.097184 0.057410 19 H -0.000765 -0.000200 0.000005 -0.000458 -0.012222 -0.001804 20 H -0.000157 0.000049 -0.000931 -0.000291 -0.010248 -0.002076 21 C -0.002662 0.008812 0.050168 0.001441 0.019460 -0.014197 22 H 0.001714 0.000365 -0.002180 -0.000372 0.001188 -0.005324 23 O -0.018683 -0.003870 0.098507 -0.250701 -0.013862 0.118112 24 H -0.191733 0.024631 -0.464435 -0.033844 0.160277 -0.155419 25 H -0.038364 -0.025597 -0.108517 0.000913 0.032548 -0.015983 26 O -0.119557 -0.006537 0.087749 -0.071309 -0.103884 -0.021402 27 C -1.172383 -0.189180 0.325238 0.134177 0.018708 0.007178 28 H -0.018663 -0.003594 -0.003014 -0.014107 0.001509 -0.001093 29 H -0.033934 -0.026404 0.016589 0.002419 0.002345 -0.000090 30 H -0.012101 0.018432 -0.011273 -0.012829 -0.002261 -0.000167 31 C 0.003668 0.013370 0.002064 -0.000069 0.005718 -0.000284 32 H 0.008543 -0.001485 0.000607 0.000619 0.000277 0.000009 33 H 0.000653 -0.000022 -0.000137 -0.000131 -0.000889 -0.000009 34 H -0.007010 -0.000005 0.000051 -0.000242 -0.000959 0.000102 35 O 0.108040 -0.001322 -0.778767 -0.206702 0.234063 0.009391 36 H -0.039776 0.016102 0.030392 0.040747 -0.005252 0.012438 37 Cl -0.002183 0.000709 0.000736 0.000326 -0.004115 0.001459 38 H -0.009603 -0.000169 -0.065008 0.015375 -0.010953 0.295343 39 Br -0.001557 0.000423 0.007780 0.000661 0.071681 -0.210003 40 O 0.000199 0.000003 -0.001055 -0.000092 -0.000929 -0.018019 41 C 0.000075 -0.000001 0.000056 -0.000101 0.000198 -0.000622 42 H 0.000000 0.000000 0.000007 0.000001 0.000021 0.000240 43 H 0.000053 -0.000002 0.000236 -0.000033 0.000757 0.000388 44 H -0.000003 0.000000 0.000000 -0.000003 -0.000088 0.000053 45 H -0.000004 0.000000 0.000024 -0.000005 0.000285 0.001648 46 B -0.014064 -0.000647 0.005972 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0.010141 0.004996 -0.000273 20 H 0.006285 0.009136 0.006679 -0.004398 -0.001101 0.000041 21 C -0.001996 -0.001161 -0.000717 0.004062 -0.001324 -0.000162 22 H -0.000096 0.000084 -0.000021 0.000236 0.000043 -0.000006 23 O -0.002024 0.000438 0.002705 -0.079388 -0.056034 0.015603 24 H -0.000004 -0.000003 0.000004 -0.000353 0.004473 0.000168 25 H -0.000041 -0.000021 0.000003 0.001042 0.000829 -0.000283 26 O -0.000264 -0.000056 -0.000025 0.014643 0.000157 0.001977 27 C 0.000002 0.000000 0.000000 0.005835 -0.002436 -0.000904 28 H 0.000000 0.000000 0.000000 -0.000130 0.000055 0.000043 29 H 0.000000 0.000000 0.000000 0.000343 -0.000184 -0.000120 30 H 0.000000 0.000000 0.000000 -0.001255 0.000262 0.000266 31 C -0.000005 -0.000004 0.000000 0.003595 -0.000571 -0.002065 32 H 0.000001 0.000000 0.000000 -0.000563 -0.000139 0.000755 33 H 0.000001 0.000000 0.000000 -0.000492 0.000012 0.000071 34 H 0.000008 0.000001 0.000000 -0.004680 0.000609 0.006723 35 O -0.000014 0.000000 0.000000 -0.001241 0.006817 0.000545 36 H 0.000000 0.000000 0.000000 0.000451 -0.001703 -0.000185 37 Cl -0.000007 0.000281 0.000102 0.000270 0.000171 0.000002 38 H 0.000059 0.000008 0.000092 -0.002193 0.000022 0.000031 39 Br 0.000323 -0.000239 0.003070 -0.001713 -0.001870 -0.000004 40 O -0.013799 -0.035931 0.114129 0.027050 -0.005836 0.000173 41 C -0.034667 0.404420 -0.061234 -0.000412 -0.005695 -0.000908 42 H -0.001205 0.012373 0.021568 -0.002757 0.001097 -0.000005 43 H 1.012152 -0.020210 -0.006714 -0.005891 0.005505 0.000504 44 H -0.020210 0.388793 0.018483 -0.003544 0.000460 -0.000009 45 H -0.006714 0.018483 0.802762 -0.003211 0.000079 0.000002 46 B -0.005891 -0.003544 -0.003211 3.556324 0.186758 0.236501 47 F 0.005505 0.000460 0.000079 0.186758 9.313099 -0.031840 48 F 0.000504 -0.000009 0.000002 0.236501 -0.031840 9.269557 49 F 0.014001 0.000867 0.000530 0.255419 -0.015478 -0.029099 50 F 0.020405 -0.002184 -0.000301 0.170939 -0.008248 -0.011372 49 50 1 C -0.000038 0.007169 2 C 0.001048 -0.056787 3 H -0.000641 0.070722 4 H 0.000011 -0.003417 5 C 0.000080 0.010590 6 H 0.000001 0.000598 7 C -0.000064 0.006111 8 H -0.000009 0.000182 9 C 0.000083 -0.013616 10 H 0.000430 -0.003000 11 C 0.000216 -0.011552 12 C -0.000797 -0.002051 13 H 0.000100 0.007510 14 C -0.000259 0.019413 15 H -0.000622 -0.001553 16 C 0.000709 -0.015404 17 H 0.003845 -0.018618 18 C -0.001808 0.003141 19 H 0.000670 0.006340 20 H -0.000117 -0.001913 21 C 0.000031 -0.008700 22 H 0.000015 0.000193 23 O -0.001020 -0.031942 24 H -0.000012 -0.000640 25 H 0.000014 0.001793 26 O 0.001195 -0.009335 27 C 0.000039 -0.000549 28 H 0.000000 0.000017 29 H -0.000001 -0.000088 30 H -0.000003 0.000274 31 C -0.000203 -0.005851 32 H -0.000013 0.000513 33 H 0.000008 -0.000120 34 H 0.000094 0.010298 35 O -0.000039 0.000421 36 H 0.000008 -0.000082 37 Cl 0.000034 -0.002975 38 H 0.000047 0.000266 39 Br -0.000012 -0.000904 40 O -0.003729 0.000847 41 C -0.022403 -0.024242 42 H -0.000068 0.001427 43 H 0.014001 0.020405 44 H 0.000867 -0.002184 45 H 0.000530 -0.000301 46 B 0.255419 0.170939 47 F -0.015478 -0.008248 48 F -0.029099 -0.011372 49 F 9.248365 -0.003378 50 F -0.003378 9.363709 Mulliken charges: 1 1 C 0.168823 2 C -0.905341 3 H 0.115111 4 H 0.443236 5 C 0.798859 6 H 0.385326 7 C 0.741340 8 H 0.368965 9 C -0.004535 10 H 0.180048 11 C 0.016438 12 C -0.299895 13 H 0.231740 14 C -0.068347 15 H 0.439636 16 C -0.243541 17 H 0.235738 18 C -0.441446 19 H 0.405941 20 H 0.276439 21 C 0.260643 22 H 0.240923 23 O -0.325534 24 H 0.443292 25 H 0.334002 26 O -0.298572 27 C -1.720451 28 H 0.256046 29 H 0.298376 30 H 0.332273 31 C -1.530686 32 H 0.255608 33 H 0.291824 34 H 0.267359 35 O -0.585720 36 H 0.132193 37 Cl -0.383539 38 H 0.276391 39 Br -0.341182 40 O -0.303743 41 C -0.277316 42 H 0.242302 43 H 0.034986 44 H 0.237676 45 H 0.094035 46 B 0.695521 47 F -0.400863 48 F -0.458277 49 F -0.448047 50 F -0.464058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.502825 2 C -0.346994 5 C 1.184185 7 C 1.110304 9 C 0.175513 11 C 0.459730 12 C 0.208236 14 C 0.371289 16 C -0.007802 18 C 0.240934 21 C 0.501566 23 O -0.325534 26 O -0.298572 27 C -0.833756 31 C -0.715895 35 O -0.453527 37 Cl -0.383539 39 Br -0.341182 40 O -0.209708 41 C 0.237648 46 B 0.695521 47 F -0.400863 48 F -0.458277 49 F -0.448047 50 F -0.464058 APT charges: 1 1 C 0.614848 2 C -0.132366 3 H 0.054739 4 H 0.043867 5 C 0.749897 6 H -0.075176 7 C 0.603735 8 H -0.067584 9 C 0.558218 10 H -0.022750 11 C 0.614677 12 C -0.079928 13 H 0.038390 14 C 0.388443 15 H 0.048056 16 C 0.501725 17 H 0.106669 18 C -0.061024 19 H 0.041121 20 H 0.073984 21 C 0.413707 22 H 0.004329 23 O -1.062679 24 H -0.004726 25 H 0.014785 26 O -1.050103 27 C -0.026402 28 H 0.005204 29 H -0.003590 30 H -0.007437 31 C -0.004420 32 H -0.013292 33 H -0.002986 34 H -0.001337 35 O -0.823280 36 H 0.347713 37 Cl -0.370649 38 H 0.069520 39 Br -0.346439 40 O -0.788648 41 C 0.520957 42 H -0.049339 43 H 0.037222 44 H -0.045054 45 H 0.309438 46 B 2.288453 47 F -0.878606 48 F -0.815125 49 F -0.835341 50 F -0.881417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.629633 2 C -0.033760 5 C 0.674721 7 C 0.536151 9 C 0.535468 11 C 0.609951 12 C 0.027982 14 C 0.436499 16 C 0.608394 18 C 0.054081 21 C 0.418036 23 O -1.062679 26 O -1.050103 27 C -0.032225 31 C -0.022034 35 O -0.475567 37 Cl -0.370649 39 Br -0.346439 40 O -0.479209 41 C 0.463786 46 B 2.288453 47 F -0.878606 48 F -0.815125 49 F -0.835341 50 F -0.881417 Electronic spatial extent (au): = 10284.3050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8323 Y= -13.5846 Z= 2.3078 Tot= 15.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.9903 YY= -192.5873 ZZ= -159.3655 XY= 39.6474 XZ= -2.3096 YZ= 9.5841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3241 YY= -21.2730 ZZ= 11.9489 XY= 39.6474 XZ= -2.3096 YZ= 9.5841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 127.1729 YYY= -120.0769 ZZZ= -72.7314 XYY= 106.1414 XXY= -32.0197 XXZ= -10.2052 XZZ= -16.1662 YZZ= -19.2819 YYZ= 37.8789 XYZ= -13.3397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5073.1422 YYYY= -4235.5795 ZZZZ= -2926.6612 XXXY= 217.3346 XXXZ= -27.0085 YYYX= 186.3363 YYYZ= 121.8566 ZZZX= -23.4456 ZZZY= 68.9804 XXYY= -1462.4299 XXZZ= -1292.0343 YYZZ= -1200.2459 XXYZ= 61.0510 YYXZ= -34.9421 ZZXY= 20.3452 N-N= 3.498244004024D+03 E-N=-1.723730523545D+04 KE= 4.298415611260D+03 Exact polarizability: 314.512 -2.084 280.637 2.502 7.295 315.201 Approx polarizability: 246.975 -5.595 242.034 3.308 1.451 254.821 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 --- -2.4799 -0.0009 0.0078 0.0100 3.8837 7.2814 Low frequencies --- 18.3326 28.7986 35.5962 Diagonal vibrational polarizability: 258.9601161 330.0081250 797.2090837 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 -- 18.2860 28.7623 35.3967 Red. masses -- 8.5380 4.2446 7.9593 Frc consts -- 0.0017 0.0021 0.0059 IR Inten -- 7.5295 0.6408 1.2867 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.04 -0.02 0.00 -0.01 0.03 0.01 -0.01 2 6 0.04 -0.06 0.08 0.00 0.06 -0.02 0.02 0.00 -0.01 3 1 0.04 -0.06 0.12 0.05 0.05 -0.04 0.00 0.00 -0.01 4 1 0.06 -0.10 0.07 -0.01 0.08 -0.01 0.02 -0.01 -0.01 5 6 0.03 -0.04 0.09 -0.02 0.11 -0.01 0.03 -0.02 -0.02 6 1 0.04 -0.05 0.04 -0.10 0.13 0.06 0.06 -0.03 -0.05 7 6 -0.03 0.06 0.05 0.02 -0.04 0.05 -0.01 0.05 -0.04 8 1 -0.04 0.03 0.00 0.03 0.01 0.11 -0.03 0.02 -0.07 9 6 -0.04 0.09 0.05 0.01 -0.10 0.01 0.01 0.06 -0.02 10 1 -0.02 0.11 0.10 -0.02 -0.12 -0.05 0.04 0.07 0.00 11 6 -0.03 0.04 0.03 0.01 -0.04 0.00 0.01 0.01 -0.02 12 6 -0.03 0.06 0.04 -0.02 -0.01 -0.01 0.03 -0.02 -0.01 13 1 -0.03 0.07 0.06 -0.04 -0.02 0.00 0.05 -0.02 -0.03 14 6 -0.02 0.03 0.04 -0.02 0.01 -0.02 0.03 -0.03 -0.01 15 1 -0.03 0.05 0.05 -0.04 0.02 -0.02 0.06 -0.05 -0.02 16 6 0.00 0.00 0.07 -0.01 -0.01 0.00 0.03 0.00 -0.03 17 1 0.00 0.01 0.10 -0.02 -0.01 0.01 0.04 0.00 -0.05 18 6 0.03 -0.05 0.06 0.00 -0.04 -0.01 0.02 0.03 -0.03 19 1 0.04 -0.06 0.09 0.01 -0.04 0.01 0.00 0.03 -0.04 20 1 0.03 -0.05 0.04 0.00 -0.05 -0.01 0.02 0.04 -0.02 21 6 0.04 -0.07 0.02 -0.01 -0.04 -0.02 0.02 0.04 -0.01 22 1 0.03 -0.06 -0.02 -0.03 -0.04 -0.04 0.03 0.03 0.02 23 8 0.00 0.00 0.06 -0.01 -0.02 -0.01 0.03 0.01 -0.01 24 1 -0.04 0.03 -0.01 0.04 -0.03 0.00 -0.02 0.00 -0.01 25 1 0.02 -0.04 0.01 -0.06 0.00 0.01 0.04 0.01 -0.01 26 8 0.01 0.03 0.10 0.01 0.02 -0.03 0.01 0.02 -0.01 27 6 -0.05 0.12 0.05 0.02 -0.11 0.08 -0.01 0.10 -0.07 28 1 -0.07 0.15 0.00 0.04 -0.16 0.15 -0.03 0.13 -0.10 29 1 -0.04 0.09 0.05 0.03 -0.06 0.10 -0.02 0.09 -0.08 30 1 -0.04 0.16 0.10 0.01 -0.16 0.02 0.01 0.14 -0.04 31 6 0.05 -0.08 0.15 0.01 0.25 -0.09 0.02 -0.08 0.02 32 1 0.04 -0.07 0.15 -0.01 0.28 -0.07 0.02 -0.09 0.01 33 1 0.07 -0.14 0.14 -0.01 0.33 -0.07 0.02 -0.12 0.01 34 1 0.04 -0.07 0.21 0.08 0.22 -0.18 -0.01 -0.07 0.06 35 8 -0.07 0.13 0.01 0.02 -0.17 0.07 -0.01 0.08 -0.05 36 1 -0.07 0.18 0.03 0.01 -0.22 0.06 0.02 0.13 -0.06 37 17 0.07 -0.13 0.02 0.00 -0.07 -0.02 0.01 0.08 0.00 38 1 -0.04 0.07 0.02 -0.01 0.00 -0.02 0.03 -0.04 0.00 39 35 -0.01 0.03 -0.03 0.01 0.03 -0.04 0.00 -0.06 0.02 40 8 -0.08 0.05 0.13 -0.11 0.05 0.08 -0.24 0.16 -0.01 41 6 -0.10 0.02 0.16 -0.03 -0.03 0.21 -0.09 0.05 0.20 42 1 -0.11 0.03 0.19 -0.07 0.00 0.26 -0.17 0.08 0.25 43 1 -0.10 0.01 0.14 -0.04 -0.03 0.31 -0.11 0.02 0.39 44 1 -0.11 -0.01 0.15 0.07 -0.10 0.17 0.11 -0.06 0.12 45 1 -0.08 0.07 0.14 -0.10 0.05 -0.01 -0.22 0.18 -0.20 46 5 0.01 -0.02 -0.19 0.02 0.02 -0.01 0.02 -0.06 0.01 47 9 0.11 -0.03 -0.13 0.00 0.00 0.00 -0.21 -0.21 0.03 48 9 0.01 -0.03 -0.33 0.01 0.04 -0.01 0.01 0.13 0.18 49 9 0.04 -0.03 -0.17 0.04 0.01 -0.01 0.16 -0.14 -0.16 50 9 -0.10 -0.01 -0.13 0.01 0.01 0.00 0.11 -0.01 -0.02 4 5 6 A A A Frequencies -- 35.8078 43.3888 47.0868 Red. masses -- 9.8899 3.6858 10.1054 Frc consts -- 0.0075 0.0041 0.0132 IR Inten -- 2.0237 2.1947 2.4009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 0.02 0.00 -0.03 -0.02 0.01 2 6 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.05 -0.06 0.02 3 1 0.00 0.01 0.02 -0.04 -0.01 -0.01 -0.07 -0.05 0.03 4 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.02 5 6 -0.02 0.03 0.01 0.00 -0.06 0.01 -0.03 -0.08 0.01 6 1 -0.04 0.03 0.02 0.05 -0.06 0.00 0.00 -0.09 -0.01 7 6 0.00 0.02 0.01 0.00 -0.04 0.00 -0.06 -0.04 0.01 8 1 0.00 0.02 0.01 0.01 -0.03 -0.01 -0.08 -0.05 0.00 9 6 -0.01 0.02 0.01 -0.02 -0.01 0.00 -0.05 -0.06 0.01 10 1 -0.01 0.01 0.00 -0.03 -0.01 0.01 -0.04 -0.06 0.00 11 6 -0.01 0.03 0.01 -0.01 0.00 0.00 -0.05 -0.06 0.02 12 6 -0.01 0.06 0.02 -0.02 0.00 -0.01 -0.05 -0.07 0.01 13 1 -0.03 0.05 0.03 -0.03 0.00 -0.01 -0.06 -0.12 -0.04 14 6 -0.02 0.07 0.02 -0.02 0.00 -0.02 -0.08 0.01 -0.01 15 1 -0.05 0.09 0.04 -0.01 -0.01 -0.03 -0.15 0.04 -0.04 16 6 -0.02 0.02 0.05 -0.01 0.02 -0.03 -0.09 0.00 -0.01 17 1 -0.02 0.03 0.09 -0.01 0.01 -0.04 -0.12 -0.02 -0.02 18 6 -0.01 -0.03 0.05 -0.02 0.04 -0.03 -0.09 0.03 -0.02 19 1 0.00 -0.04 0.07 -0.03 0.04 -0.04 -0.12 0.02 -0.02 20 1 -0.01 -0.04 0.05 -0.02 0.05 -0.03 -0.09 0.07 -0.02 21 6 -0.02 -0.04 0.01 0.00 0.05 -0.01 -0.04 0.02 0.00 22 1 -0.03 -0.04 -0.03 0.01 0.05 0.01 -0.01 0.04 0.00 23 8 -0.02 0.02 0.02 -0.01 0.02 -0.01 -0.06 -0.04 0.01 24 1 0.01 0.03 -0.01 -0.01 0.01 0.01 -0.05 -0.05 0.04 25 1 -0.05 0.00 -0.01 0.02 0.02 0.00 0.00 -0.03 0.02 26 8 -0.01 0.02 0.01 -0.02 -0.05 0.01 -0.04 -0.05 0.02 27 6 0.00 0.01 0.01 0.00 -0.05 0.01 -0.07 -0.01 0.00 28 1 0.01 0.01 0.01 0.01 -0.05 0.00 -0.08 -0.01 -0.01 29 1 0.00 0.01 0.01 0.01 -0.07 0.01 -0.07 0.00 -0.01 30 1 0.00 0.00 0.01 -0.02 -0.06 0.02 -0.05 0.00 0.00 31 6 -0.02 0.05 0.00 -0.02 -0.11 0.03 -0.05 -0.14 0.04 32 1 -0.02 0.06 0.00 -0.01 -0.15 0.03 -0.04 -0.16 0.03 33 1 -0.02 0.06 0.00 -0.01 -0.13 0.03 -0.05 -0.17 0.04 34 1 0.00 0.05 -0.01 -0.07 -0.11 0.05 -0.09 -0.13 0.08 35 8 0.00 0.01 0.01 -0.01 0.00 0.00 -0.05 -0.08 0.03 36 1 0.01 0.02 0.00 -0.02 -0.02 0.01 -0.03 -0.07 0.01 37 17 -0.01 -0.11 0.01 -0.01 0.09 0.00 -0.02 0.05 0.00 38 1 0.00 0.07 0.01 -0.03 0.00 -0.01 -0.01 -0.10 0.05 39 35 0.02 0.10 -0.01 -0.03 0.00 -0.01 0.04 0.15 0.00 40 8 0.33 -0.16 0.13 0.04 0.01 0.01 0.01 -0.06 -0.16 41 6 0.21 -0.08 -0.03 0.22 -0.12 0.25 0.15 -0.11 -0.03 42 1 0.29 -0.11 -0.05 0.18 -0.08 0.34 0.23 -0.11 0.07 43 1 0.22 -0.05 -0.21 0.21 -0.10 0.44 0.14 0.01 0.01 44 1 0.02 -0.02 0.03 0.42 -0.26 0.17 0.18 -0.24 -0.06 45 1 0.32 -0.20 0.31 0.06 -0.02 -0.17 0.02 -0.15 -0.21 46 5 -0.08 -0.05 -0.05 0.01 0.02 -0.03 0.09 -0.01 0.01 47 9 -0.25 -0.21 0.01 0.04 0.06 -0.05 0.01 -0.06 0.01 48 9 -0.08 0.03 0.14 0.01 -0.07 0.00 0.07 0.24 -0.12 49 9 -0.05 -0.11 -0.28 -0.08 0.04 -0.03 0.37 -0.07 0.12 50 9 0.06 0.09 -0.07 0.06 0.04 -0.05 -0.09 -0.18 0.04 7 8 9 A A A Frequencies -- 53.1235 58.5999 69.9273 Red. masses -- 7.3880 5.8996 4.9640 Frc consts -- 0.0123 0.0119 0.0143 IR Inten -- 4.0675 6.4467 3.7771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.02 0.02 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.06 -0.02 0.04 0.04 -0.01 -0.01 0.01 0.00 3 1 -0.01 0.06 -0.05 0.07 0.04 -0.01 -0.01 0.01 -0.02 4 1 0.02 0.08 -0.02 0.02 0.04 -0.01 0.00 0.03 0.00 5 6 0.02 0.03 0.00 0.02 0.10 -0.01 0.00 0.00 0.00 6 1 0.03 0.03 0.03 -0.03 0.10 0.00 0.02 -0.01 -0.02 7 6 0.06 -0.02 0.02 -0.03 0.09 -0.02 -0.08 0.03 -0.01 8 1 0.13 0.02 0.04 -0.09 0.06 -0.03 -0.16 -0.02 -0.03 9 6 0.02 0.03 0.00 0.01 0.05 -0.01 -0.03 -0.05 0.00 10 1 -0.03 0.02 0.02 0.06 0.07 0.00 0.01 -0.05 -0.04 11 6 0.02 0.08 -0.02 0.01 -0.03 0.00 -0.03 -0.07 0.01 12 6 -0.01 0.11 -0.03 0.04 -0.08 0.00 -0.02 -0.13 -0.01 13 1 -0.02 0.14 0.03 0.07 -0.10 -0.06 -0.02 -0.16 -0.07 14 6 0.03 0.04 -0.03 0.03 -0.05 -0.01 -0.02 -0.06 -0.05 15 1 0.08 0.02 -0.01 0.02 -0.05 -0.03 -0.07 -0.06 -0.09 16 6 0.05 0.05 -0.02 0.02 -0.02 -0.03 -0.01 -0.04 -0.05 17 1 0.07 0.06 -0.01 0.02 -0.03 -0.05 -0.02 -0.05 -0.07 18 6 0.05 0.04 -0.02 0.02 0.00 -0.03 0.00 -0.01 -0.06 19 1 0.08 0.06 -0.03 0.00 0.00 -0.03 0.01 0.02 -0.08 20 1 0.06 0.01 -0.02 0.01 0.01 -0.02 0.00 -0.02 -0.06 21 6 0.02 0.06 0.00 0.02 0.00 -0.01 -0.01 0.02 -0.01 22 1 0.01 0.04 0.03 0.02 0.00 -0.01 -0.01 0.01 0.03 23 8 0.03 0.08 -0.02 0.03 -0.02 -0.01 -0.01 -0.04 -0.01 24 1 0.06 0.09 -0.04 -0.05 -0.04 0.01 -0.06 -0.08 0.05 25 1 0.03 0.07 -0.03 0.00 0.01 0.02 -0.01 0.00 0.03 26 8 -0.01 -0.02 0.00 0.02 0.09 -0.01 -0.01 0.02 0.01 27 6 0.08 -0.14 0.05 -0.05 0.19 -0.05 -0.11 0.17 -0.05 28 1 0.14 -0.15 0.07 -0.10 0.20 -0.06 -0.18 0.17 -0.07 29 1 0.11 -0.18 0.06 -0.07 0.23 -0.06 -0.15 0.23 -0.07 30 1 0.00 -0.19 0.03 0.02 0.23 -0.04 -0.01 0.22 -0.04 31 6 0.01 0.03 -0.01 0.05 0.16 -0.02 -0.01 -0.04 0.02 32 1 0.02 0.01 0.01 0.03 0.21 -0.01 -0.01 -0.05 0.01 33 1 0.03 0.07 -0.01 0.05 0.18 -0.02 -0.01 -0.07 0.02 34 1 0.00 0.03 -0.05 0.11 0.16 -0.04 -0.03 -0.03 0.05 35 8 0.04 0.04 -0.01 -0.04 0.06 -0.02 -0.05 -0.09 0.04 36 1 0.00 0.00 0.02 -0.01 0.11 -0.03 0.00 -0.05 -0.01 37 17 -0.01 0.12 0.00 0.04 0.02 -0.02 0.00 0.12 -0.01 38 1 -0.04 0.14 -0.07 0.06 -0.12 0.03 -0.01 -0.17 0.03 39 35 -0.08 -0.08 -0.05 0.06 0.00 0.03 0.05 0.03 -0.04 40 8 0.19 0.02 0.23 0.00 -0.03 -0.09 0.05 -0.08 0.26 41 6 0.02 0.08 0.06 0.11 -0.14 0.09 -0.14 0.02 0.04 42 1 0.11 0.06 0.08 0.08 -0.11 0.19 -0.12 0.00 -0.04 43 1 0.04 0.11 -0.17 0.10 -0.13 0.20 -0.12 -0.02 -0.14 44 1 -0.21 0.12 0.14 0.22 -0.28 0.03 -0.32 0.16 0.12 45 1 0.17 -0.01 0.44 0.01 -0.04 -0.20 0.03 -0.05 0.45 46 5 -0.04 -0.08 0.01 -0.13 -0.08 0.02 0.04 -0.02 0.01 47 9 -0.06 -0.07 -0.01 -0.07 -0.04 0.02 0.04 0.02 -0.03 48 9 -0.05 0.05 -0.09 -0.13 -0.08 -0.06 0.04 -0.07 0.05 49 9 0.11 -0.10 0.11 -0.12 -0.07 0.10 -0.02 0.00 0.03 50 9 -0.16 -0.20 0.02 -0.19 -0.13 0.04 0.09 -0.04 -0.02 10 11 12 A A A Frequencies -- 71.0298 77.1010 83.9608 Red. masses -- 10.1646 17.5714 4.7675 Frc consts -- 0.0302 0.0615 0.0198 IR Inten -- 13.8867 1.7482 6.1067 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 0.01 -0.02 0.01 0.00 0.03 0.01 2 6 0.06 -0.07 0.02 0.02 -0.03 0.03 0.00 0.01 0.03 3 1 0.05 -0.07 0.05 0.03 -0.03 0.06 -0.01 0.01 0.05 4 1 0.06 -0.10 0.01 0.02 -0.06 0.02 -0.01 -0.02 0.02 5 6 0.07 -0.08 -0.02 0.00 0.01 0.03 0.01 0.00 -0.01 6 1 0.09 -0.09 -0.07 -0.03 0.01 0.03 0.03 -0.01 -0.05 7 6 0.02 -0.02 -0.03 0.02 0.00 0.03 -0.03 0.03 -0.03 8 1 -0.05 -0.06 -0.04 0.05 0.01 0.03 -0.13 -0.02 -0.04 9 6 0.05 -0.10 -0.02 0.00 0.02 0.02 0.03 -0.07 -0.01 10 1 0.05 -0.14 -0.12 0.00 0.03 0.05 0.01 -0.13 -0.17 11 6 0.04 -0.06 0.00 0.01 0.00 0.01 0.02 0.04 0.03 12 6 0.03 -0.04 0.00 0.02 0.00 0.02 -0.02 0.09 0.02 13 1 0.01 -0.04 0.00 0.03 0.00 0.02 -0.05 0.11 0.07 14 6 0.02 -0.04 0.00 0.01 -0.01 0.03 -0.01 0.06 0.02 15 1 0.04 -0.05 0.00 0.02 -0.01 0.04 0.01 0.05 0.04 16 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.04 0.04 17 1 -0.02 -0.03 -0.04 -0.01 0.00 0.01 0.02 0.06 0.06 18 6 0.01 0.00 -0.02 -0.03 0.01 0.02 0.01 0.02 0.04 19 1 -0.01 -0.01 -0.02 -0.06 -0.01 0.03 0.03 0.01 0.05 20 1 0.00 0.04 -0.03 -0.03 0.04 0.03 0.01 0.01 0.03 21 6 0.06 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 22 1 0.08 0.01 -0.02 0.01 0.00 -0.04 -0.01 0.01 -0.01 23 8 0.03 -0.05 0.00 0.00 -0.01 0.01 -0.01 0.05 0.02 24 1 0.06 -0.05 0.01 0.00 -0.01 0.01 0.07 0.06 0.03 25 1 0.08 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 -0.01 26 8 0.11 -0.02 -0.01 0.01 0.00 0.02 0.06 0.03 -0.01 27 6 -0.01 0.10 -0.04 0.02 -0.05 0.06 -0.05 0.21 -0.09 28 1 -0.08 0.09 -0.05 0.04 -0.05 0.06 -0.14 0.21 -0.10 29 1 -0.04 0.15 -0.05 0.04 -0.06 0.07 -0.13 0.29 -0.13 30 1 0.07 0.14 -0.04 -0.01 -0.06 0.06 0.09 0.27 -0.10 31 6 0.04 -0.14 0.00 0.03 0.05 0.02 -0.02 -0.05 -0.02 32 1 0.06 -0.15 -0.04 0.01 0.07 0.03 0.00 -0.06 -0.06 33 1 0.02 -0.21 0.00 0.03 0.06 0.02 -0.05 -0.08 -0.02 34 1 0.02 -0.13 0.07 0.06 0.04 0.01 -0.04 -0.04 0.01 35 8 0.08 -0.21 0.06 -0.02 0.05 -0.01 0.11 -0.24 0.13 36 1 0.16 -0.20 -0.03 -0.06 0.03 0.03 0.25 -0.23 -0.03 37 17 0.09 0.01 -0.02 0.04 -0.09 -0.01 0.01 -0.05 0.01 38 1 0.03 -0.03 -0.01 0.02 0.00 0.02 -0.04 0.12 -0.01 39 35 -0.01 -0.06 0.03 0.01 0.00 0.08 -0.06 -0.01 -0.02 40 8 0.06 -0.05 0.08 0.00 0.00 0.00 0.01 0.11 -0.05 41 6 -0.04 -0.08 0.04 -0.01 0.03 -0.03 0.13 0.15 -0.02 42 1 -0.04 -0.07 0.08 0.02 0.02 -0.04 0.18 0.13 -0.04 43 1 -0.03 -0.10 -0.05 -0.01 0.05 -0.05 0.12 0.22 0.04 44 1 -0.12 -0.08 0.07 -0.04 0.05 -0.02 0.17 0.13 -0.03 45 1 0.05 -0.03 0.17 -0.01 -0.01 0.02 0.01 0.05 -0.11 46 5 -0.13 0.21 -0.02 -0.04 0.03 -0.13 0.01 -0.06 0.00 47 9 -0.18 0.14 0.02 -0.31 0.29 -0.49 0.01 -0.03 -0.02 48 9 -0.15 0.34 -0.07 -0.03 0.11 0.17 0.01 -0.07 0.00 49 9 -0.02 0.18 -0.04 -0.02 0.10 0.20 -0.01 -0.05 0.03 50 9 -0.21 0.20 0.01 0.21 -0.39 -0.36 0.02 -0.07 -0.01 13 14 15 A A A Frequencies -- 96.5435 99.0811 110.8674 Red. masses -- 2.9440 7.3617 4.1578 Frc consts -- 0.0162 0.0426 0.0301 IR Inten -- 7.8374 2.9951 0.6712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 -0.03 0.07 -0.07 0.15 0.00 2 6 -0.01 0.02 -0.02 -0.01 -0.02 0.03 -0.06 0.22 -0.05 3 1 -0.02 0.02 -0.05 0.00 -0.02 0.04 -0.13 0.21 -0.22 4 1 -0.01 0.06 -0.01 -0.05 -0.03 0.04 -0.02 0.39 -0.01 5 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.04 0.03 6 1 0.01 0.00 0.01 -0.02 -0.01 0.00 0.15 0.03 0.04 7 6 -0.02 -0.01 0.01 0.02 0.01 0.01 -0.02 0.01 0.03 8 1 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 0.02 0.05 9 6 -0.02 0.00 0.01 0.05 0.02 0.04 0.00 0.01 0.04 10 1 0.00 0.01 0.04 0.05 0.02 0.04 -0.01 0.00 0.01 11 6 -0.01 -0.04 0.00 0.04 0.02 0.05 0.00 0.03 0.04 12 6 0.01 -0.08 0.00 0.00 0.08 0.05 0.02 -0.04 0.02 13 1 0.02 -0.09 -0.04 -0.03 0.12 0.13 0.05 -0.04 -0.01 14 6 0.01 -0.05 -0.01 0.03 0.02 0.04 0.05 -0.04 -0.01 15 1 -0.01 -0.05 -0.04 0.01 0.06 0.07 0.05 -0.06 -0.04 16 6 0.01 -0.03 -0.02 0.07 -0.04 0.10 0.07 0.03 -0.02 17 1 0.01 -0.03 -0.03 0.07 -0.03 0.15 0.13 0.05 -0.04 18 6 0.01 -0.02 -0.02 0.09 -0.09 0.10 0.05 0.01 0.00 19 1 0.03 0.00 -0.03 0.17 -0.05 0.09 0.07 0.03 -0.01 20 1 0.01 -0.05 -0.02 0.10 -0.18 0.09 0.05 -0.04 0.01 21 6 -0.01 -0.01 -0.01 -0.01 -0.05 0.14 -0.04 0.03 -0.02 22 1 -0.03 -0.02 -0.02 -0.01 -0.09 0.24 -0.11 -0.01 -0.07 23 8 0.00 -0.02 -0.01 0.06 -0.03 0.08 -0.01 0.11 -0.01 24 1 -0.04 -0.04 0.02 0.06 0.01 0.00 -0.01 0.05 0.10 25 1 -0.03 0.00 0.01 0.01 -0.03 0.06 -0.14 0.16 0.02 26 8 -0.04 -0.01 0.01 0.01 0.01 0.01 -0.09 0.00 0.03 27 6 -0.01 -0.04 0.01 0.04 0.04 -0.04 0.01 -0.03 0.00 28 1 0.00 -0.04 0.02 0.04 0.04 -0.04 0.04 -0.04 0.02 29 1 0.00 -0.05 0.02 0.01 0.04 -0.06 -0.02 -0.02 -0.02 30 1 -0.03 -0.05 0.01 0.07 0.05 -0.04 0.01 -0.05 -0.04 31 6 -0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.11 -0.15 0.07 32 1 -0.01 -0.03 0.03 -0.01 0.02 -0.03 -0.06 -0.30 0.09 33 1 0.00 -0.01 0.02 -0.04 -0.02 0.00 -0.06 -0.16 0.07 34 1 -0.04 -0.02 0.02 0.00 0.00 0.01 -0.29 -0.14 0.10 35 8 -0.04 0.03 -0.02 0.07 0.03 0.03 0.02 -0.02 0.07 36 1 -0.07 0.03 0.02 0.11 0.06 0.00 0.02 -0.06 0.06 37 17 -0.01 -0.02 -0.01 -0.17 0.09 0.16 -0.03 -0.09 -0.03 38 1 0.01 -0.10 0.02 -0.03 0.13 -0.01 -0.01 -0.08 0.04 39 35 0.04 -0.01 0.00 0.05 -0.02 -0.15 0.07 -0.03 -0.02 40 8 -0.08 -0.01 0.09 -0.11 -0.14 -0.04 0.04 0.06 -0.05 41 6 0.19 0.26 -0.02 0.01 -0.07 -0.04 -0.06 -0.06 0.02 42 1 0.23 0.17 -0.33 -0.19 -0.07 -0.27 -0.07 -0.02 0.17 43 1 0.17 0.32 0.22 -0.01 -0.22 0.25 -0.05 -0.08 -0.08 44 1 0.39 0.48 -0.03 0.30 0.12 -0.08 -0.14 -0.18 0.02 45 1 -0.06 -0.07 -0.11 -0.09 0.00 -0.30 0.03 0.08 0.03 46 5 -0.02 0.02 0.00 -0.03 0.02 -0.02 -0.01 0.01 0.00 47 9 -0.02 0.01 0.01 -0.06 0.04 -0.05 -0.02 0.01 0.00 48 9 -0.03 0.03 -0.02 -0.04 0.05 0.00 -0.02 0.02 0.00 49 9 -0.01 0.02 0.00 -0.02 0.03 0.01 -0.01 0.01 0.01 50 9 -0.05 0.02 0.01 -0.02 -0.02 -0.04 -0.02 0.00 0.00 16 17 18 A A A Frequencies -- 112.4448 125.2831 152.4566 Red. masses -- 1.4957 2.6730 5.8741 Frc consts -- 0.0111 0.0247 0.0804 IR Inten -- 40.6373 2.2797 5.3727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.04 0.00 -0.05 0.03 0.13 2 6 0.00 -0.03 0.01 0.00 0.06 -0.01 -0.09 0.07 0.04 3 1 0.01 -0.03 0.02 -0.01 0.06 -0.05 -0.10 0.06 -0.03 4 1 -0.01 -0.05 0.01 0.01 0.10 0.00 -0.13 0.13 0.06 5 6 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.08 0.01 -0.02 6 1 -0.03 -0.01 0.00 0.05 0.01 0.00 -0.06 0.02 0.05 7 6 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.03 -0.08 -0.04 8 1 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.08 -0.10 -0.03 9 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.02 0.04 10 1 0.01 0.00 0.02 0.01 0.01 -0.01 0.04 0.02 0.15 11 6 0.00 -0.02 0.00 0.01 0.03 0.00 -0.01 -0.07 0.10 12 6 0.00 -0.02 0.01 0.00 0.04 0.00 -0.04 -0.06 0.09 13 1 0.00 -0.02 0.00 0.00 0.04 0.01 -0.07 -0.09 0.07 14 6 0.00 -0.02 0.00 0.01 0.03 0.00 -0.05 -0.02 0.05 15 1 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.08 -0.01 0.04 16 6 0.00 -0.03 0.01 0.02 0.04 0.00 -0.04 -0.03 0.06 17 1 0.00 -0.02 0.01 0.01 0.03 0.01 -0.06 -0.04 0.04 18 6 0.00 -0.02 0.01 0.02 0.02 0.00 -0.04 0.02 0.05 19 1 -0.01 -0.02 0.00 0.04 0.02 0.01 -0.04 0.02 0.04 20 1 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.04 0.03 0.04 21 6 0.00 -0.02 0.02 0.01 0.02 -0.01 -0.01 0.03 0.07 22 1 0.01 -0.02 0.04 -0.01 0.01 -0.03 -0.05 0.02 -0.02 23 8 0.01 -0.03 0.01 0.01 0.04 0.00 -0.02 -0.05 0.09 24 1 -0.01 -0.03 0.00 0.03 0.04 0.01 -0.02 -0.06 0.12 25 1 0.01 -0.03 0.01 -0.02 0.05 0.00 -0.06 0.02 0.18 26 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.08 -0.04 27 6 -0.01 0.00 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.15 28 1 -0.01 0.00 0.00 0.03 0.00 -0.02 0.04 0.01 -0.19 29 1 0.00 0.00 0.01 0.02 0.00 -0.03 -0.08 -0.05 -0.23 30 1 -0.01 0.00 0.01 0.03 0.00 -0.02 0.07 0.01 -0.15 31 6 0.01 0.02 0.00 -0.01 -0.03 0.00 -0.16 0.05 -0.17 32 1 0.00 0.04 0.00 0.00 -0.06 -0.01 -0.11 -0.04 -0.19 33 1 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.23 0.20 -0.14 34 1 0.03 0.02 0.00 -0.06 -0.03 0.00 -0.19 0.02 -0.32 35 8 -0.02 0.01 -0.01 0.04 0.00 0.01 0.06 0.12 -0.06 36 1 -0.02 0.02 0.00 0.05 -0.01 0.00 0.10 0.21 -0.08 37 17 -0.03 0.01 0.02 0.04 0.00 -0.01 0.24 0.02 0.05 38 1 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.03 -0.07 0.10 39 35 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.05 40 8 0.01 0.11 -0.05 -0.20 -0.22 0.03 0.03 0.04 -0.01 41 6 0.03 0.05 0.02 0.02 -0.04 -0.01 0.00 0.01 0.00 42 1 0.44 0.02 0.38 0.45 -0.15 0.07 -0.04 0.02 0.01 43 1 0.03 0.41 -0.34 0.01 0.36 -0.17 0.00 -0.03 0.00 44 1 -0.36 -0.31 0.05 -0.21 -0.19 0.02 0.01 0.01 0.00 45 1 -0.01 -0.21 0.25 -0.20 -0.56 0.16 0.03 0.06 0.00 46 5 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 47 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 9 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 49 9 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 50 9 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 166.8948 173.7538 197.8647 Red. masses -- 3.4993 3.8604 3.6584 Frc consts -- 0.0574 0.0687 0.0844 IR Inten -- 10.6528 0.2211 5.2256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.02 0.01 0.04 0.04 0.03 0.02 2 6 -0.03 -0.01 0.08 0.05 0.20 -0.07 0.05 0.06 0.00 3 1 -0.03 0.00 0.16 0.04 0.18 -0.35 0.02 0.06 -0.10 4 1 -0.04 -0.10 0.06 0.05 0.46 -0.02 0.06 0.15 0.02 5 6 0.00 0.01 -0.03 0.09 0.05 -0.01 0.08 0.00 0.04 6 1 0.01 -0.01 -0.10 0.22 0.05 0.02 0.10 0.00 0.09 7 6 0.05 0.04 0.00 0.03 -0.03 0.00 0.04 -0.05 0.02 8 1 0.12 0.06 -0.02 0.00 -0.04 0.01 0.00 -0.09 0.01 9 6 -0.02 0.02 -0.06 0.02 -0.04 0.00 0.05 -0.04 0.03 10 1 -0.02 0.02 -0.07 0.05 -0.01 0.07 0.07 -0.01 0.11 11 6 -0.03 0.03 -0.02 0.04 -0.10 -0.03 0.04 -0.08 0.03 12 6 0.01 0.01 0.01 -0.01 -0.04 -0.03 0.03 -0.07 0.02 13 1 0.03 0.02 0.00 -0.07 -0.07 -0.02 0.00 -0.12 -0.03 14 6 0.01 -0.01 0.02 -0.04 0.02 -0.05 -0.01 0.00 0.01 15 1 0.01 -0.01 0.03 -0.06 0.03 -0.05 -0.02 0.00 -0.01 16 6 -0.02 0.00 0.01 0.00 -0.06 0.00 -0.06 0.03 -0.03 17 1 0.00 0.00 -0.02 -0.05 -0.05 0.10 -0.11 -0.02 -0.13 18 6 -0.04 0.02 0.01 0.12 -0.12 -0.03 -0.18 0.21 0.03 19 1 -0.07 0.02 0.00 0.26 -0.07 0.00 -0.40 0.15 -0.05 20 1 -0.05 0.05 0.03 0.13 -0.23 -0.12 -0.21 0.42 0.12 21 6 -0.03 0.02 0.01 0.03 -0.07 0.03 0.00 0.14 0.00 22 1 -0.03 0.02 -0.02 -0.02 -0.14 0.08 0.09 0.25 -0.06 23 8 -0.03 0.02 0.01 0.08 -0.13 -0.01 0.01 -0.04 0.00 24 1 -0.05 0.02 -0.01 0.04 -0.11 -0.06 0.05 -0.07 0.06 25 1 -0.03 0.02 0.02 -0.08 0.01 0.14 0.06 0.02 0.09 26 8 0.22 0.09 -0.04 0.09 0.00 -0.02 0.09 -0.05 0.03 27 6 -0.04 0.02 0.23 0.00 0.03 0.03 0.02 0.06 0.00 28 1 -0.14 0.02 0.21 -0.05 0.05 0.01 -0.03 0.12 -0.08 29 1 0.11 0.00 0.36 0.01 0.04 0.05 0.01 0.04 -0.02 30 1 -0.16 0.01 0.31 0.01 0.06 0.07 0.07 0.14 0.08 31 6 -0.14 -0.09 -0.15 0.00 -0.08 -0.04 0.07 0.02 0.01 32 1 -0.06 -0.10 -0.38 0.05 -0.21 -0.05 0.07 -0.05 0.09 33 1 -0.34 -0.20 -0.15 0.00 -0.05 -0.03 0.12 0.16 0.02 34 1 -0.14 -0.07 -0.04 -0.15 -0.08 -0.05 0.02 0.00 -0.12 35 8 -0.04 0.00 -0.04 -0.05 0.03 -0.07 0.01 0.05 -0.04 36 1 -0.14 -0.09 0.04 -0.04 0.13 -0.04 0.02 0.14 -0.02 37 17 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.09 -0.08 0.01 38 1 0.00 0.00 0.01 0.03 -0.01 -0.04 0.08 -0.08 0.05 39 35 0.03 -0.01 -0.01 -0.07 0.05 0.03 -0.02 -0.02 -0.04 40 8 0.00 -0.01 0.00 0.02 0.04 -0.01 0.00 -0.02 0.02 41 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 -0.02 0.02 0.02 0.00 -0.01 -0.02 43 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 45 1 0.00 -0.01 0.00 0.02 0.04 0.00 0.00 -0.02 0.02 46 5 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 9 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 50 9 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 210.2277 221.1525 236.4875 Red. masses -- 2.2172 1.3672 1.5953 Frc consts -- 0.0577 0.0394 0.0526 IR Inten -- 8.6478 147.0475 8.7315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 2 6 -0.01 0.03 -0.05 0.00 0.02 -0.03 0.01 0.03 -0.04 3 1 0.02 0.02 -0.11 0.00 0.02 -0.07 0.01 0.02 -0.13 4 1 -0.04 0.09 -0.03 -0.01 0.07 -0.01 0.01 0.11 -0.03 5 6 -0.02 0.05 -0.05 0.00 0.01 -0.01 0.01 -0.01 -0.01 6 1 0.00 0.04 -0.12 0.01 0.01 -0.01 0.04 -0.01 0.02 7 6 0.01 0.09 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.02 8 1 0.03 0.14 0.05 0.02 0.03 0.00 -0.02 -0.02 -0.04 9 6 0.03 0.03 -0.02 -0.02 0.00 -0.03 -0.04 0.00 -0.03 10 1 0.07 0.03 -0.06 -0.02 -0.02 -0.06 -0.06 -0.01 -0.05 11 6 0.03 -0.04 -0.04 -0.01 0.01 -0.04 -0.01 0.03 -0.06 12 6 0.03 0.01 -0.01 0.00 0.05 -0.01 -0.01 0.11 -0.01 13 1 0.02 0.00 0.00 0.01 0.08 0.03 0.00 0.18 0.09 14 6 0.00 0.01 0.02 0.01 0.01 0.02 0.02 0.02 0.03 15 1 0.00 0.03 0.05 0.02 0.01 0.04 0.04 0.03 0.07 16 6 -0.04 -0.03 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 17 1 -0.09 -0.06 -0.01 -0.02 -0.01 0.00 -0.02 -0.02 0.01 18 6 -0.09 0.04 0.03 -0.03 0.02 0.02 -0.04 0.01 0.03 19 1 -0.18 0.02 0.00 -0.07 0.01 0.01 -0.10 -0.01 0.02 20 1 -0.10 0.13 0.07 -0.03 0.05 0.04 -0.05 0.06 0.06 21 6 -0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.02 22 1 0.02 0.06 0.00 0.01 0.02 0.00 0.02 0.02 0.02 23 8 0.04 -0.10 0.00 0.01 -0.03 0.00 0.02 -0.04 -0.01 24 1 0.00 -0.06 -0.08 0.00 0.00 -0.07 0.02 0.02 -0.12 25 1 0.01 -0.05 0.08 0.00 -0.01 0.02 0.00 -0.03 0.02 26 8 -0.06 0.12 -0.04 -0.02 0.01 -0.01 -0.03 -0.03 0.00 27 6 0.05 -0.04 -0.01 0.00 -0.03 0.01 -0.06 0.02 0.02 28 1 0.10 -0.21 0.23 0.07 0.12 -0.17 -0.12 -0.02 0.06 29 1 0.00 0.17 0.00 0.08 -0.25 0.01 -0.05 0.09 0.05 30 1 0.09 -0.20 -0.26 -0.12 0.04 0.19 -0.04 0.01 -0.01 31 6 0.00 -0.05 0.08 0.00 0.00 0.02 0.01 -0.01 -0.02 32 1 -0.01 0.12 -0.09 0.00 0.01 0.00 0.02 -0.30 0.30 33 1 -0.07 -0.39 0.04 0.01 -0.05 0.01 0.24 0.37 0.01 34 1 0.09 0.02 0.41 0.01 0.01 0.06 -0.24 -0.08 -0.38 35 8 -0.01 -0.02 0.01 -0.08 -0.07 0.01 -0.05 -0.03 -0.01 36 1 -0.20 -0.23 0.16 0.50 0.54 -0.44 -0.27 -0.25 0.16 37 17 0.04 0.00 0.03 0.02 0.00 0.02 0.02 0.01 0.02 38 1 0.06 0.03 -0.02 0.00 0.08 -0.04 -0.04 0.18 -0.10 39 35 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.01 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 43 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 46 5 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 254.5102 262.8834 269.1477 Red. masses -- 1.5401 1.6755 2.8345 Frc consts -- 0.0588 0.0682 0.1210 IR Inten -- 16.4508 6.6892 9.7649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.09 0.04 0.02 2 6 -0.02 -0.04 0.05 0.00 -0.02 0.00 0.05 -0.02 -0.01 3 1 0.00 -0.03 0.15 0.02 -0.02 0.06 0.06 -0.01 0.08 4 1 0.00 -0.14 0.02 -0.03 -0.09 -0.01 -0.02 -0.10 -0.02 5 6 -0.02 0.01 0.02 -0.01 0.02 -0.04 0.06 0.00 -0.09 6 1 -0.04 0.00 -0.01 -0.01 0.01 -0.09 0.08 -0.01 -0.13 7 6 0.05 0.05 0.04 0.00 0.08 -0.03 -0.08 0.01 -0.06 8 1 0.05 0.06 0.06 0.05 0.11 -0.02 -0.05 0.03 -0.05 9 6 0.04 0.01 0.02 0.02 0.05 -0.03 -0.08 0.02 -0.03 10 1 0.07 0.02 0.03 0.05 0.04 -0.09 -0.09 0.00 -0.07 11 6 0.04 -0.02 -0.01 -0.01 -0.01 0.02 -0.09 0.04 0.05 12 6 0.03 -0.03 -0.01 0.03 -0.09 0.01 -0.05 -0.07 0.03 13 1 0.02 -0.05 -0.04 0.04 -0.15 -0.10 -0.01 -0.09 -0.05 14 6 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 15 1 0.00 0.01 0.00 -0.04 -0.01 -0.03 -0.04 -0.06 -0.09 16 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.04 0.03 -0.01 17 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.06 0.04 -0.01 18 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.08 0.07 0.00 19 1 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.10 0.09 -0.02 20 1 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.08 0.05 -0.04 21 6 -0.02 -0.02 -0.02 0.00 0.00 0.01 0.08 0.08 0.04 22 1 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.10 0.09 0.06 23 8 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.07 0.04 24 1 0.03 -0.02 0.01 -0.08 -0.02 0.04 -0.14 0.03 0.10 25 1 -0.02 -0.01 -0.02 0.02 -0.02 0.01 0.13 0.04 0.01 26 8 0.02 0.05 0.02 -0.04 0.08 -0.03 0.00 0.03 -0.08 27 6 0.09 0.01 -0.02 0.00 -0.02 0.04 -0.08 -0.09 -0.01 28 1 0.11 -0.17 0.23 0.09 0.18 -0.21 -0.07 -0.34 0.31 29 1 -0.03 0.30 -0.04 0.16 -0.40 0.07 -0.15 0.24 0.03 30 1 0.24 -0.12 -0.31 -0.24 0.06 0.33 -0.01 -0.30 -0.36 31 6 -0.06 -0.02 0.00 0.01 -0.02 0.03 0.08 -0.03 -0.06 32 1 -0.03 -0.28 0.23 0.01 -0.24 0.30 0.08 -0.08 0.02 33 1 0.10 0.28 0.02 0.24 0.21 0.04 0.15 0.03 -0.05 34 1 -0.29 -0.07 -0.28 -0.20 -0.06 -0.19 0.03 -0.04 -0.11 35 8 -0.06 -0.01 0.03 0.11 0.00 0.02 -0.04 -0.02 0.00 36 1 0.18 0.28 -0.14 0.04 -0.16 0.04 0.14 0.14 -0.16 37 17 -0.01 0.01 -0.03 0.01 -0.01 0.02 -0.01 -0.05 0.08 38 1 0.06 -0.04 0.01 0.07 -0.16 0.10 -0.06 -0.14 0.09 39 35 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 300.6365 311.8450 332.5110 Red. masses -- 3.8091 1.0742 3.3966 Frc consts -- 0.2028 0.0615 0.2213 IR Inten -- 5.3748 161.0387 6.3757 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.02 0.00 0.00 0.00 0.04 -0.06 -0.02 2 6 -0.03 -0.10 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.07 3 1 -0.04 -0.09 0.08 0.00 0.00 0.00 0.02 -0.04 -0.12 4 1 -0.01 -0.18 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.06 5 6 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.04 0.00 -0.04 6 1 -0.13 -0.04 0.00 0.00 0.00 0.00 -0.06 0.00 -0.05 7 6 0.00 0.02 0.04 0.00 0.00 0.00 -0.07 -0.02 0.03 8 1 -0.02 0.02 0.05 0.00 0.00 0.00 -0.10 0.00 0.08 9 6 0.02 0.01 0.07 0.00 0.00 0.00 0.02 -0.01 0.09 10 1 0.05 0.02 0.08 0.00 0.00 0.00 0.04 0.00 0.13 11 6 0.07 -0.03 -0.03 0.00 0.00 0.00 0.03 -0.03 0.06 12 6 0.05 -0.01 -0.06 0.00 0.00 0.00 -0.04 0.05 0.04 13 1 0.02 -0.03 -0.07 0.00 0.01 0.01 -0.09 0.09 0.16 14 6 0.06 0.03 -0.09 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.07 0.01 -0.12 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.10 0.03 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 17 1 0.04 0.01 -0.06 0.00 0.00 0.00 -0.04 -0.04 0.00 18 6 0.09 0.10 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.10 0.14 -0.09 0.00 0.00 0.00 -0.04 0.01 0.00 20 1 0.10 0.06 -0.02 0.00 -0.01 0.00 0.00 0.06 0.03 21 6 0.06 0.11 0.03 0.00 0.00 0.00 0.04 0.00 -0.04 22 1 0.08 0.13 0.03 0.00 0.00 0.00 0.06 0.03 -0.06 23 8 0.15 -0.03 -0.03 0.00 0.00 0.00 0.10 -0.09 0.03 24 1 0.08 -0.03 -0.05 0.00 0.00 0.00 0.06 -0.05 -0.02 25 1 0.19 -0.01 -0.01 0.00 0.00 0.00 0.08 -0.07 0.02 26 8 -0.12 -0.02 0.03 0.00 0.00 0.00 -0.09 0.02 -0.02 27 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.14 0.02 0.15 28 1 0.02 0.19 -0.20 0.00 0.00 0.00 -0.30 -0.13 0.31 29 1 0.06 -0.18 -0.03 0.00 0.00 0.00 -0.11 0.28 0.27 30 1 -0.06 0.15 0.21 0.00 0.00 0.00 -0.09 -0.05 0.01 31 6 -0.13 0.00 -0.11 0.00 0.00 0.00 -0.05 -0.02 -0.04 32 1 -0.09 0.02 -0.27 0.00 0.00 0.01 -0.03 -0.05 -0.06 33 1 -0.30 0.02 -0.09 0.00 0.00 0.00 -0.07 -0.01 -0.03 34 1 -0.07 -0.01 -0.14 0.00 0.00 0.00 -0.09 -0.02 -0.05 35 8 -0.15 -0.02 0.09 0.00 0.00 0.00 0.18 0.08 0.03 36 1 -0.30 -0.08 0.24 0.01 0.00 0.00 0.41 0.26 -0.17 37 17 0.00 -0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.09 38 1 0.06 -0.01 -0.06 -0.01 0.01 0.00 -0.09 0.13 -0.06 39 35 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 0.00 0.00 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 0.00 -0.21 0.03 -0.11 0.00 0.00 0.00 43 1 0.00 -0.01 0.01 0.00 -0.19 0.21 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.22 0.10 -0.04 0.00 0.00 0.00 45 1 0.00 -0.04 0.03 -0.04 -0.62 0.63 0.00 0.01 -0.01 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 48 9 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 341.8363 345.1991 350.8063 Red. masses -- 3.1710 18.9496 18.6303 Frc consts -- 0.2183 1.3304 1.3508 IR Inten -- 2.9006 0.0698 1.4114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 -0.09 -0.02 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 3 1 -0.15 -0.02 -0.07 0.00 0.01 0.01 0.00 0.01 -0.01 4 1 -0.01 0.02 -0.04 0.00 0.00 0.00 0.01 0.02 0.00 5 6 -0.09 -0.06 0.02 0.01 0.01 0.00 0.01 0.00 0.00 6 1 -0.13 -0.05 0.05 0.01 0.00 -0.01 0.02 0.00 0.01 7 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.03 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.01 9 6 0.04 -0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.03 -0.03 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 0.06 0.01 -0.06 0.00 0.00 0.00 0.00 0.01 0.01 12 6 0.12 -0.06 -0.07 0.01 0.00 0.00 0.01 0.00 0.01 13 1 0.16 -0.15 -0.23 0.01 -0.01 0.00 0.02 -0.01 -0.01 14 6 0.06 0.03 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 15 1 0.06 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.02 16 6 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 17 1 0.08 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 18 6 0.00 -0.02 0.02 0.00 0.00 0.00 -0.02 0.00 0.02 19 1 0.01 0.01 -0.01 0.00 0.00 0.01 -0.05 -0.02 0.02 20 1 0.00 -0.06 0.07 0.00 0.00 0.00 -0.02 0.02 0.05 21 6 -0.08 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 -0.10 -0.02 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.01 0.06 -0.07 0.00 0.01 0.00 -0.01 0.02 0.00 24 1 0.06 0.02 0.00 0.00 0.00 0.01 0.00 0.01 0.02 25 1 -0.05 0.05 -0.10 -0.01 0.01 0.00 -0.02 0.01 -0.01 26 8 -0.02 -0.07 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 27 6 -0.08 0.05 0.12 0.00 0.00 0.00 0.00 0.00 -0.01 28 1 -0.32 -0.09 0.27 0.01 0.00 -0.01 0.01 0.01 -0.03 29 1 -0.03 0.36 0.25 0.00 -0.01 0.00 0.00 -0.01 -0.02 30 1 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 31 6 0.01 0.04 0.09 0.00 0.00 0.00 0.02 0.00 0.00 32 1 -0.07 0.14 0.20 0.01 -0.01 0.00 0.01 0.01 -0.01 33 1 0.11 0.03 0.08 0.01 -0.01 0.00 0.01 0.00 0.00 34 1 0.10 0.04 0.10 0.00 0.00 0.00 0.03 0.00 0.00 35 8 0.05 -0.01 -0.09 -0.01 0.00 0.00 -0.03 -0.01 -0.01 36 1 0.16 0.11 -0.17 -0.01 0.01 0.00 -0.05 -0.01 0.02 37 17 0.05 -0.01 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 38 1 0.23 -0.15 0.07 0.01 -0.01 0.01 0.02 -0.01 0.03 39 35 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 44 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 9 0.00 0.00 0.00 0.40 0.30 -0.06 0.25 -0.26 0.35 48 9 0.00 0.00 0.00 0.00 0.13 0.48 -0.03 0.48 -0.12 49 9 0.00 0.00 0.00 -0.02 -0.11 -0.48 -0.46 0.13 0.00 50 9 0.00 0.00 0.00 -0.39 -0.32 0.07 0.27 -0.37 -0.22 34 35 36 A A A Frequencies -- 363.4307 370.9793 411.1571 Red. masses -- 3.7582 2.8920 3.4307 Frc consts -- 0.2925 0.2345 0.3417 IR Inten -- 16.3725 12.6633 0.9312 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.06 0.02 -0.07 -0.01 -0.01 -0.04 -0.12 2 6 0.04 0.00 -0.09 0.05 0.02 -0.03 0.04 -0.03 -0.09 3 1 0.04 -0.01 -0.21 0.02 0.00 -0.30 0.09 -0.03 -0.06 4 1 0.02 0.12 -0.07 0.11 0.28 0.01 0.04 -0.07 -0.10 5 6 0.05 -0.03 -0.06 0.04 -0.06 0.09 0.03 0.05 -0.08 6 1 0.08 -0.03 -0.05 0.06 -0.05 0.14 0.03 0.04 -0.11 7 6 -0.01 0.00 -0.02 0.01 0.06 0.00 0.00 -0.04 0.08 8 1 -0.02 -0.01 -0.02 0.10 0.02 -0.12 -0.08 -0.02 0.18 9 6 0.02 0.01 0.03 -0.07 0.16 -0.02 0.03 -0.07 0.13 10 1 0.07 0.03 0.04 -0.14 0.10 -0.13 0.01 -0.04 0.23 11 6 0.05 0.00 0.07 -0.09 0.12 -0.05 0.02 -0.01 0.05 12 6 0.16 -0.09 0.11 0.01 -0.04 -0.07 -0.11 0.00 -0.04 13 1 0.20 -0.23 -0.14 0.12 -0.08 -0.24 -0.16 0.06 0.10 14 6 0.05 0.07 0.14 -0.01 -0.04 -0.04 0.00 -0.06 -0.11 15 1 0.03 0.08 0.13 -0.01 -0.03 -0.03 -0.01 -0.09 -0.17 16 6 0.02 0.07 0.12 -0.02 -0.05 -0.03 0.07 0.00 -0.06 17 1 0.05 0.09 0.14 0.00 -0.04 -0.04 0.16 0.04 -0.06 18 6 -0.03 -0.04 0.13 -0.08 -0.03 0.00 -0.13 -0.06 0.04 19 1 -0.10 -0.14 0.21 -0.20 -0.08 -0.03 -0.38 -0.16 -0.02 20 1 -0.04 0.04 0.19 -0.09 0.10 0.07 -0.15 0.16 0.25 21 6 0.02 -0.10 -0.03 0.02 -0.06 0.01 -0.04 -0.11 0.01 22 1 0.04 -0.09 -0.03 0.05 -0.04 0.03 0.01 -0.10 0.07 23 8 -0.02 0.08 0.02 0.02 -0.02 -0.01 -0.03 0.12 -0.07 24 1 0.01 0.02 0.16 -0.22 0.06 -0.11 0.13 0.04 0.11 25 1 -0.02 -0.02 -0.12 0.00 -0.06 -0.04 -0.06 -0.01 -0.25 26 8 -0.05 -0.03 -0.03 -0.01 -0.06 0.10 0.02 0.06 -0.06 27 6 -0.04 0.00 0.02 0.03 0.01 0.00 0.03 0.02 0.01 28 1 -0.10 -0.01 0.02 0.06 -0.06 0.09 0.04 0.08 -0.07 29 1 0.02 0.01 0.08 0.00 0.09 0.00 -0.02 -0.04 -0.05 30 1 -0.08 0.00 0.06 0.05 -0.06 -0.11 0.08 0.09 0.07 31 6 0.06 -0.03 -0.09 -0.03 0.01 -0.09 0.02 -0.04 -0.03 32 1 0.07 0.00 -0.15 0.02 0.04 -0.29 0.04 -0.10 -0.01 33 1 -0.01 -0.02 -0.09 -0.27 0.07 -0.06 0.07 -0.08 -0.04 34 1 0.10 -0.03 -0.10 0.06 -0.01 -0.16 -0.07 -0.03 0.01 35 8 -0.14 -0.02 0.06 0.09 0.00 0.12 0.00 0.06 0.05 36 1 -0.17 0.05 0.11 0.23 -0.07 -0.07 -0.01 0.13 0.09 37 17 0.00 0.05 -0.07 0.00 0.00 0.03 0.03 0.01 0.09 38 1 0.33 -0.20 0.30 0.02 -0.18 0.06 -0.23 0.04 -0.14 39 35 -0.03 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 43 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.02 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 45 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 9 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 437.0007 443.0216 491.3619 Red. masses -- 2.7695 4.4026 3.3408 Frc consts -- 0.3116 0.5091 0.4752 IR Inten -- 4.5484 8.5079 34.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 -0.06 0.04 0.01 -0.01 -0.05 -0.06 2 6 0.13 0.04 0.12 -0.07 0.01 0.05 -0.01 -0.04 -0.07 3 1 0.28 0.06 0.42 -0.12 0.01 0.09 0.02 -0.05 -0.17 4 1 0.10 -0.27 0.06 -0.01 -0.03 0.04 0.04 0.07 -0.06 5 6 0.06 0.15 0.07 -0.05 -0.01 0.03 -0.03 0.03 -0.01 6 1 0.12 0.15 0.12 -0.08 -0.01 0.01 -0.09 0.03 -0.04 7 6 -0.09 -0.03 0.03 -0.09 -0.02 -0.04 -0.09 -0.06 0.06 8 1 -0.14 -0.03 0.07 -0.10 -0.07 -0.10 -0.16 -0.07 0.10 9 6 -0.02 -0.07 -0.03 -0.07 0.03 0.01 -0.05 -0.02 0.11 10 1 -0.05 -0.07 -0.02 -0.09 0.02 -0.02 -0.12 -0.01 0.18 11 6 0.02 0.00 -0.06 -0.03 0.03 0.02 0.00 0.04 -0.04 12 6 0.08 0.00 -0.05 0.01 -0.02 0.00 0.08 0.02 -0.07 13 1 0.11 -0.04 -0.14 0.04 -0.01 -0.01 0.11 -0.13 -0.32 14 6 0.04 0.03 0.01 0.11 -0.03 -0.06 -0.06 0.16 0.03 15 1 0.05 0.04 0.03 0.07 -0.05 -0.14 0.00 0.16 0.11 16 6 0.01 0.01 0.00 0.21 -0.02 0.00 -0.16 0.08 0.01 17 1 0.03 0.02 0.01 0.18 -0.04 -0.01 -0.22 0.06 0.06 18 6 -0.04 -0.02 0.03 -0.04 0.00 0.11 0.02 0.01 -0.06 19 1 -0.16 -0.10 0.05 -0.29 -0.06 0.01 0.27 0.08 0.03 20 1 -0.05 0.13 0.08 -0.05 0.14 0.41 0.04 -0.18 -0.27 21 6 0.07 -0.06 -0.01 -0.07 -0.03 0.01 -0.02 0.02 -0.01 22 1 0.10 -0.05 0.02 -0.10 -0.02 -0.05 0.00 0.03 0.02 23 8 0.00 0.02 -0.03 0.21 -0.06 0.01 0.00 -0.02 -0.03 24 1 0.06 0.02 -0.04 -0.10 -0.02 -0.05 0.04 0.04 -0.08 25 1 -0.03 0.01 -0.04 -0.10 0.04 0.02 0.04 -0.05 -0.09 26 8 -0.07 0.01 0.04 0.21 0.01 -0.01 0.15 0.05 -0.03 27 6 -0.09 -0.04 -0.04 -0.10 -0.10 -0.10 -0.08 -0.05 -0.06 28 1 -0.01 -0.03 -0.04 0.08 -0.08 -0.10 0.06 -0.01 -0.10 29 1 -0.13 -0.08 -0.08 -0.12 -0.23 -0.16 -0.16 -0.16 -0.16 30 1 -0.08 -0.06 -0.06 -0.18 -0.17 -0.14 -0.06 -0.05 -0.07 31 6 -0.10 0.00 0.01 -0.01 0.03 0.09 -0.03 0.01 0.04 32 1 0.02 -0.17 -0.17 -0.07 0.07 0.21 -0.04 -0.03 0.10 33 1 -0.25 -0.06 0.02 0.11 0.03 0.08 0.05 -0.02 0.03 34 1 -0.28 0.02 0.08 0.01 0.03 0.10 -0.09 0.02 0.07 35 8 0.04 -0.01 -0.10 -0.02 0.00 0.04 0.02 0.06 0.10 36 1 0.01 -0.03 -0.07 -0.04 -0.08 0.03 0.04 0.03 0.07 37 17 -0.01 0.01 0.02 0.00 0.01 -0.07 0.01 -0.01 0.04 38 1 0.16 -0.04 0.03 -0.03 -0.05 0.01 0.26 -0.10 0.14 39 35 -0.01 0.00 0.00 -0.03 0.02 0.00 0.02 -0.03 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 47 9 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 499.5818 510.5745 512.7459 Red. masses -- 3.0839 17.0550 17.3225 Frc consts -- 0.4535 2.6195 2.6833 IR Inten -- 0.2622 8.7845 7.5949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.10 0.06 -0.01 0.01 0.00 -0.01 0.02 0.01 2 6 -0.02 0.06 0.12 0.00 0.00 0.02 0.00 0.01 0.03 3 1 -0.04 0.09 0.47 -0.03 0.00 0.00 0.00 0.02 0.12 4 1 -0.06 -0.31 0.04 0.02 0.02 0.02 -0.02 -0.08 0.01 5 6 0.11 -0.03 -0.05 0.02 -0.03 0.02 0.02 0.00 -0.01 6 1 0.22 -0.04 -0.06 0.03 -0.04 0.01 0.04 0.00 -0.01 7 6 -0.04 0.03 -0.04 -0.02 0.03 -0.01 0.01 0.00 -0.01 8 1 -0.06 0.00 -0.06 -0.03 0.02 -0.02 0.02 0.00 -0.01 9 6 0.05 0.05 0.06 0.02 0.00 0.00 0.01 0.01 0.00 10 1 0.12 0.08 0.08 0.06 0.01 -0.01 0.01 0.01 -0.01 11 6 0.07 -0.03 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 12 6 0.05 0.04 -0.06 0.01 0.01 0.00 -0.02 0.00 -0.01 13 1 0.01 0.03 -0.03 -0.01 0.02 0.05 -0.03 0.01 0.01 14 6 0.02 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 -0.02 15 1 0.04 0.06 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 16 6 -0.06 -0.03 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 17 1 -0.07 -0.04 -0.03 0.01 0.00 -0.02 0.00 0.00 0.01 18 6 -0.06 -0.04 -0.05 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 19 1 0.02 0.00 -0.06 0.01 0.00 -0.02 -0.03 -0.01 0.00 20 1 -0.05 -0.13 -0.06 0.00 -0.02 -0.01 -0.01 0.01 0.04 21 6 -0.12 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 22 1 -0.20 -0.05 -0.02 -0.02 0.00 0.00 -0.03 -0.01 -0.01 23 8 0.02 -0.04 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 24 1 0.09 -0.03 -0.06 0.03 -0.02 0.01 0.00 -0.01 -0.01 25 1 -0.21 0.11 0.11 -0.02 0.01 0.01 -0.04 0.02 0.03 26 8 -0.06 -0.03 -0.01 -0.01 0.00 0.03 -0.02 -0.01 0.00 27 6 -0.07 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 28 1 -0.08 -0.06 0.04 0.02 -0.03 0.02 -0.02 0.00 0.01 29 1 0.01 -0.03 0.07 0.00 -0.04 0.01 0.02 0.02 0.02 30 1 -0.17 -0.08 -0.01 -0.07 -0.05 -0.02 0.01 0.01 0.01 31 6 0.16 -0.05 -0.10 0.02 -0.01 -0.02 0.02 -0.01 -0.01 32 1 0.14 0.03 -0.14 0.02 0.02 -0.06 0.02 0.00 -0.02 33 1 0.11 -0.02 -0.09 -0.03 0.04 -0.01 0.02 -0.01 -0.02 34 1 0.26 -0.06 -0.13 0.07 -0.02 -0.07 0.03 -0.01 -0.01 35 8 0.00 0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.05 0.07 0.07 0.01 0.01 0.00 0.00 0.00 0.00 37 17 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.07 0.07 -0.09 0.00 0.04 -0.04 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.01 0.01 0.01 -0.17 -0.29 0.12 -0.18 -0.03 -0.29 47 9 -0.01 0.00 0.01 0.20 0.25 -0.19 0.35 -0.26 0.00 48 9 0.01 -0.01 -0.01 -0.33 0.27 -0.12 -0.27 0.00 0.33 49 9 0.00 0.01 -0.01 -0.07 -0.55 0.06 0.18 0.00 0.33 50 9 0.00 -0.01 0.00 0.31 0.21 0.16 -0.16 0.28 -0.48 43 44 45 A A A Frequencies -- 513.5587 522.9940 562.9298 Red. masses -- 17.8590 2.6490 4.4397 Frc consts -- 2.7752 0.4269 0.8289 IR Inten -- 8.6905 4.6345 32.6587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.07 -0.01 0.03 0.01 2 6 -0.01 0.00 0.01 0.02 -0.03 -0.02 -0.01 0.02 0.03 3 1 -0.01 0.00 0.02 -0.08 -0.04 -0.26 -0.06 0.02 0.08 4 1 -0.01 -0.01 0.00 0.15 0.21 0.02 0.00 -0.03 0.02 5 6 0.00 -0.01 -0.01 0.01 -0.10 0.12 0.00 -0.03 0.02 6 1 0.01 -0.01 -0.01 -0.01 -0.11 0.05 0.02 -0.04 0.01 7 6 0.00 -0.01 0.01 -0.10 0.15 -0.04 0.03 0.05 -0.03 8 1 -0.01 -0.01 0.01 -0.14 0.11 -0.07 0.06 0.05 -0.05 9 6 0.00 0.00 0.01 0.07 -0.02 -0.02 0.01 -0.01 -0.06 10 1 -0.01 0.00 0.02 0.28 0.03 -0.05 0.06 -0.01 -0.10 11 6 0.00 0.00 -0.01 0.08 -0.11 0.04 -0.01 -0.04 0.05 12 6 0.00 0.01 -0.02 0.00 0.01 0.06 -0.16 -0.05 -0.04 13 1 0.01 0.01 -0.02 -0.12 0.07 0.27 -0.32 -0.26 -0.22 14 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.18 0.26 -0.18 15 1 0.00 0.01 0.02 0.01 -0.01 -0.03 -0.14 0.14 -0.33 16 6 -0.01 -0.02 0.00 0.00 0.04 -0.02 -0.01 0.22 0.03 17 1 0.01 -0.01 0.00 0.01 0.04 -0.03 -0.16 0.21 0.24 18 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.11 19 1 0.01 0.01 -0.01 0.04 0.01 -0.01 -0.08 -0.12 0.22 20 1 0.00 -0.01 -0.02 0.01 -0.04 -0.05 -0.02 0.05 0.20 21 6 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.08 0.00 22 1 -0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.09 -0.01 23 8 0.00 0.00 0.00 -0.05 0.03 -0.04 0.12 -0.02 0.02 24 1 0.01 0.01 -0.02 0.13 -0.08 0.11 -0.03 -0.04 0.05 25 1 0.00 0.00 0.02 0.01 0.00 -0.11 -0.08 0.04 0.00 26 8 -0.01 0.00 0.00 0.04 0.07 0.10 -0.04 0.00 0.02 27 6 0.00 0.00 0.00 -0.08 -0.06 -0.04 0.05 0.02 0.02 28 1 -0.01 0.00 0.00 0.17 -0.11 0.06 0.04 0.00 0.04 29 1 -0.01 0.00 0.00 -0.02 -0.21 -0.02 0.08 0.03 0.05 30 1 0.01 0.01 0.01 -0.32 -0.25 -0.14 0.01 0.00 0.01 31 6 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 32 1 0.01 0.00 -0.01 0.01 0.06 -0.13 0.00 0.04 -0.03 33 1 0.02 0.00 -0.01 -0.18 0.15 0.01 -0.03 0.04 0.00 34 1 0.02 -0.01 -0.01 0.12 -0.03 -0.18 0.07 -0.01 -0.05 35 8 0.00 0.01 0.01 0.01 -0.02 -0.05 -0.01 -0.04 -0.07 36 1 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.04 -0.04 -0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 38 1 0.01 0.00 -0.01 -0.05 0.17 -0.12 -0.03 -0.12 0.09 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 46 5 0.26 -0.21 -0.12 0.00 0.01 -0.01 0.00 0.00 0.00 47 9 0.03 -0.31 -0.47 0.00 -0.01 0.00 0.00 0.00 0.00 48 9 0.40 0.27 0.11 0.01 -0.01 0.01 0.01 0.00 0.00 49 9 -0.35 -0.03 0.19 0.00 0.02 0.00 0.00 0.00 0.00 50 9 -0.23 0.19 0.23 -0.01 0.00 -0.01 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 570.2391 588.6908 643.3447 Red. masses -- 3.5812 2.9759 5.1823 Frc consts -- 0.6861 0.6076 1.2638 IR Inten -- 4.4839 17.2044 15.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.15 0.03 0.00 0.17 0.07 0.17 -0.10 2 6 -0.03 0.03 0.06 -0.08 0.00 0.05 -0.02 0.02 -0.02 3 1 -0.03 0.02 -0.10 -0.22 -0.02 -0.23 -0.17 0.05 0.15 4 1 -0.14 0.20 0.11 -0.15 0.29 0.12 0.05 -0.13 -0.06 5 6 -0.08 0.01 -0.03 -0.02 -0.11 -0.02 -0.05 -0.04 0.00 6 1 -0.11 0.02 0.01 -0.04 -0.13 -0.14 -0.05 -0.04 -0.01 7 6 0.03 -0.01 -0.15 -0.06 0.02 0.13 0.00 0.03 -0.04 8 1 0.04 -0.06 -0.23 -0.15 0.08 0.27 -0.01 -0.01 -0.08 9 6 0.11 0.06 0.01 -0.02 -0.12 0.04 0.04 0.03 0.04 10 1 0.22 0.09 0.00 -0.10 -0.13 0.06 0.15 0.08 0.08 11 6 0.10 0.03 0.06 0.01 0.07 -0.05 0.05 -0.12 -0.18 12 6 0.02 0.03 -0.04 0.04 0.03 -0.12 -0.08 -0.04 -0.20 13 1 -0.04 0.01 -0.01 0.11 -0.04 -0.28 -0.11 -0.01 -0.13 14 6 0.01 0.04 -0.09 0.02 0.01 -0.05 -0.20 -0.13 0.08 15 1 0.03 0.06 -0.04 0.04 0.05 0.04 -0.17 -0.09 0.20 16 6 -0.06 -0.02 -0.08 0.02 -0.06 0.00 -0.06 -0.13 0.18 17 1 -0.02 0.01 -0.07 0.07 -0.03 0.01 0.10 -0.03 0.24 18 6 -0.04 -0.04 -0.10 0.00 -0.02 0.01 0.09 0.02 0.22 19 1 -0.26 -0.19 -0.06 -0.14 -0.07 -0.02 -0.07 -0.06 0.22 20 1 -0.09 0.27 -0.08 -0.01 0.13 0.08 0.06 0.22 0.19 21 6 0.18 -0.10 -0.03 0.07 -0.02 0.03 0.14 0.03 0.03 22 1 0.17 -0.13 0.02 0.04 -0.03 0.00 0.12 0.02 0.00 23 8 -0.05 0.06 0.05 -0.03 0.05 0.05 -0.03 0.05 -0.07 24 1 0.15 0.06 0.09 0.14 0.11 -0.04 0.12 -0.07 -0.11 25 1 0.02 -0.02 0.09 0.04 0.00 0.15 0.07 0.16 -0.03 26 8 0.04 -0.07 -0.06 -0.03 0.12 0.02 0.04 -0.02 0.00 27 6 -0.07 -0.03 -0.03 0.01 0.01 0.01 -0.03 -0.01 -0.01 28 1 -0.23 -0.09 0.03 0.18 0.05 -0.03 -0.05 -0.04 0.02 29 1 0.11 0.03 0.15 -0.13 -0.09 -0.13 0.05 -0.02 0.06 30 1 -0.21 -0.07 0.02 0.07 0.01 -0.03 -0.12 -0.06 -0.01 31 6 -0.07 0.04 0.07 0.08 -0.04 -0.05 -0.04 0.02 0.02 32 1 -0.12 0.05 0.19 0.02 0.09 -0.03 -0.08 0.08 0.07 33 1 0.06 -0.03 0.05 0.06 0.09 -0.04 0.00 0.03 0.02 34 1 -0.11 0.06 0.15 0.24 -0.07 -0.19 0.03 0.01 0.02 35 8 -0.06 0.00 0.08 0.02 0.00 -0.09 0.03 0.04 0.09 36 1 -0.05 0.09 0.10 -0.04 0.02 -0.02 0.06 0.02 0.05 37 17 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.00 0.01 -0.03 38 1 -0.04 0.02 -0.06 0.09 -0.11 0.03 0.05 0.06 -0.23 39 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 656.1478 733.0163 761.4094 Red. masses -- 3.3111 5.1531 18.7364 Frc consts -- 0.8399 1.6314 6.3999 IR Inten -- 24.5675 41.1939 4.0565 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.18 -0.07 0.03 0.07 -0.05 0.00 -0.01 0.01 2 6 -0.08 0.05 0.00 0.03 -0.02 -0.07 0.00 0.00 0.01 3 1 -0.29 0.08 0.21 0.00 0.00 0.06 0.00 0.00 -0.01 4 1 -0.02 -0.15 -0.04 0.12 -0.12 -0.10 -0.01 0.02 0.01 5 6 -0.06 -0.08 -0.02 0.01 -0.01 0.04 0.00 0.00 0.00 6 1 -0.05 -0.09 -0.07 0.01 -0.01 0.04 0.00 0.00 0.00 7 6 -0.01 -0.01 0.06 0.00 0.03 -0.03 0.00 0.00 0.00 8 1 0.02 0.02 0.08 -0.06 0.01 -0.01 0.00 0.00 0.00 9 6 -0.09 0.00 -0.01 0.08 -0.06 0.00 0.00 0.00 0.00 10 1 -0.15 -0.02 -0.01 0.08 -0.08 -0.06 0.00 0.00 0.00 11 6 -0.07 -0.05 -0.01 0.07 0.19 0.10 0.00 0.00 -0.01 12 6 0.04 0.00 0.13 -0.06 0.02 -0.02 0.00 -0.01 -0.01 13 1 0.03 0.06 0.23 0.06 0.00 -0.16 0.02 0.02 0.01 14 6 0.03 0.02 0.10 -0.10 -0.13 0.08 0.00 -0.03 0.01 15 1 0.02 0.00 0.06 -0.06 -0.08 0.23 0.01 -0.05 -0.02 16 6 -0.07 0.04 -0.05 -0.21 -0.13 0.01 -0.01 0.03 0.00 17 1 -0.08 0.03 -0.06 -0.04 -0.06 -0.07 -0.01 0.03 -0.02 18 6 -0.02 -0.05 -0.10 -0.10 -0.06 -0.08 0.00 0.01 0.01 19 1 -0.24 -0.25 0.03 0.04 0.02 -0.09 0.04 0.00 0.04 20 1 -0.07 0.31 -0.16 -0.10 -0.12 -0.26 0.00 -0.02 -0.01 21 6 0.17 -0.12 -0.10 -0.07 0.00 0.08 0.00 -0.01 0.00 22 1 0.08 -0.22 -0.02 -0.09 -0.02 0.07 0.00 -0.01 0.00 23 8 0.09 -0.03 -0.06 0.30 0.11 0.09 0.01 0.00 0.00 24 1 -0.19 -0.09 0.00 0.23 0.26 0.16 0.01 0.00 -0.01 25 1 -0.10 0.19 -0.03 0.00 0.10 -0.24 -0.01 -0.01 0.00 26 8 0.01 0.02 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 27 6 0.04 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.10 0.05 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 29 1 -0.06 0.01 -0.07 0.06 -0.02 0.05 0.00 0.00 0.00 30 1 0.14 0.06 0.01 -0.11 -0.05 -0.01 0.00 0.00 0.00 31 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 32 1 -0.07 0.13 0.06 0.01 -0.01 -0.05 0.00 0.00 0.00 33 1 0.06 0.04 -0.01 -0.10 0.05 0.03 0.01 0.00 0.00 34 1 0.16 -0.02 -0.06 -0.02 0.00 -0.03 0.00 0.00 0.00 35 8 0.02 0.00 -0.01 -0.04 -0.05 -0.10 0.00 0.00 0.00 36 1 0.04 -0.08 -0.06 -0.15 0.10 0.07 0.00 0.00 0.00 37 17 -0.01 0.00 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 38 1 0.05 0.12 0.03 -0.17 -0.21 0.15 -0.01 0.00 -0.03 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 47 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.31 0.35 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.04 -0.02 49 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.46 0.10 50 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.14 -0.44 52 53 54 A A A Frequencies -- 774.9743 802.9571 856.1826 Red. masses -- 3.8514 3.0732 2.3627 Frc consts -- 1.3628 1.1674 1.0205 IR Inten -- 6.3261 57.3074 2.7383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.08 0.10 0.02 0.13 0.01 0.02 -0.04 2 6 -0.02 0.01 0.10 0.03 -0.05 0.00 0.08 0.00 0.12 3 1 0.03 -0.01 -0.10 0.04 -0.06 -0.12 -0.02 -0.02 -0.15 4 1 -0.09 0.20 0.15 -0.04 0.11 0.04 0.23 0.26 0.16 5 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.02 -0.07 0.08 6 1 0.00 0.00 -0.03 -0.07 0.02 -0.01 0.04 -0.11 -0.15 7 6 0.01 -0.02 0.00 -0.01 -0.03 0.03 0.07 -0.10 -0.07 8 1 -0.02 -0.01 0.03 0.08 0.01 0.02 0.14 0.03 0.06 9 6 0.02 0.00 0.02 -0.08 0.05 -0.03 0.00 -0.01 0.01 10 1 0.00 -0.01 0.03 -0.09 0.05 -0.02 -0.07 -0.01 0.06 11 6 0.03 0.02 -0.09 -0.01 -0.12 -0.06 -0.02 -0.01 -0.01 12 6 0.00 -0.05 -0.08 0.07 -0.07 0.02 -0.02 0.00 0.03 13 1 0.13 0.15 0.09 -0.11 0.09 0.44 -0.02 -0.03 -0.03 14 6 -0.04 -0.24 0.09 0.05 0.04 -0.04 -0.01 0.02 0.02 15 1 0.06 -0.44 -0.13 0.02 0.00 -0.13 -0.02 0.04 0.02 16 6 -0.04 0.32 -0.02 -0.11 0.02 -0.02 0.02 -0.03 0.00 17 1 -0.08 0.25 -0.16 0.05 0.12 0.03 0.03 -0.02 0.02 18 6 0.00 0.08 0.03 -0.09 -0.09 0.03 -0.02 -0.01 0.00 19 1 0.25 0.03 0.30 0.12 0.01 0.05 0.00 0.02 -0.05 20 1 0.03 -0.13 -0.07 -0.07 -0.25 -0.07 -0.01 -0.07 0.01 21 6 -0.01 -0.10 -0.08 -0.04 0.03 0.18 -0.04 0.02 -0.02 22 1 0.02 -0.08 -0.09 -0.04 0.04 0.16 -0.01 0.04 -0.01 23 8 0.08 0.00 0.01 0.07 0.14 -0.06 0.01 0.00 -0.03 24 1 0.07 0.02 -0.13 -0.21 -0.14 0.14 -0.03 -0.01 -0.02 25 1 -0.12 -0.08 -0.02 0.18 0.03 -0.04 0.02 0.03 -0.07 26 8 -0.02 0.02 -0.02 0.00 0.00 -0.01 -0.05 0.14 -0.10 27 6 -0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.07 -0.05 28 1 -0.07 -0.01 -0.02 0.01 0.04 -0.04 -0.49 -0.03 -0.18 29 1 0.00 0.01 0.01 -0.11 0.01 -0.08 0.04 0.17 0.07 30 1 -0.01 0.01 0.01 0.13 0.06 0.01 0.15 0.16 0.16 31 6 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.02 0.06 32 1 0.00 0.01 0.02 0.01 -0.04 0.01 -0.06 0.15 -0.05 33 1 0.05 -0.01 -0.01 0.00 -0.03 0.00 -0.24 0.25 0.11 34 1 0.04 -0.01 -0.01 -0.08 0.02 0.04 0.19 -0.07 -0.19 35 8 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 0.02 0.03 36 1 0.00 0.02 0.02 0.07 -0.12 -0.09 0.01 0.02 0.02 37 17 0.00 0.01 0.02 0.00 -0.01 -0.05 0.00 0.00 0.00 38 1 -0.08 0.05 -0.21 -0.02 0.28 -0.36 0.03 -0.01 0.07 39 35 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 9 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 883.9449 899.4041 906.9516 Red. masses -- 2.7642 2.3661 2.4420 Frc consts -- 1.2725 1.1277 1.1835 IR Inten -- 63.4273 19.3593 23.4693 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.02 0.06 0.00 0.05 0.03 0.07 0.05 2 6 0.04 0.05 -0.10 0.05 0.00 0.06 -0.03 -0.06 -0.09 3 1 -0.02 0.09 0.25 0.06 -0.01 -0.05 -0.11 -0.05 -0.01 4 1 0.08 -0.29 -0.18 0.03 0.12 0.09 -0.07 -0.11 -0.10 5 6 0.00 -0.07 0.00 -0.01 -0.02 -0.03 0.03 0.03 0.02 6 1 0.15 -0.09 -0.06 0.00 -0.02 -0.03 -0.09 0.04 0.06 7 6 0.00 0.01 -0.01 -0.04 0.05 -0.07 0.04 -0.02 0.04 8 1 -0.05 0.00 0.01 -0.25 -0.07 -0.10 0.16 0.06 0.06 9 6 0.02 -0.03 0.03 -0.04 -0.10 0.07 0.06 0.04 -0.03 10 1 -0.02 -0.05 0.02 -0.04 -0.08 0.12 0.10 0.05 -0.03 11 6 -0.02 0.08 0.05 -0.06 -0.03 -0.05 0.02 -0.01 -0.05 12 6 0.02 0.01 -0.01 -0.06 0.05 0.03 -0.03 0.04 0.04 13 1 0.14 0.07 -0.04 0.03 -0.07 -0.22 0.06 -0.03 -0.16 14 6 0.12 -0.06 -0.08 -0.03 0.01 0.10 -0.11 -0.04 0.07 15 1 0.13 -0.12 -0.18 0.01 -0.05 0.06 -0.06 -0.15 -0.06 16 6 -0.05 0.10 -0.02 0.08 0.04 -0.04 0.08 0.11 -0.05 17 1 -0.18 0.03 -0.04 0.15 0.08 -0.04 0.07 0.12 -0.01 18 6 -0.06 -0.05 0.09 -0.04 -0.06 -0.06 0.01 -0.09 -0.09 19 1 0.19 -0.02 0.24 -0.05 -0.01 -0.13 -0.25 -0.17 -0.17 20 1 -0.04 -0.22 -0.09 -0.04 -0.08 0.03 -0.02 0.17 0.12 21 6 0.04 0.00 0.13 -0.03 0.03 0.06 -0.03 0.03 0.10 22 1 0.04 0.00 0.13 -0.02 0.02 0.10 -0.16 -0.12 0.17 23 8 -0.10 -0.11 -0.01 0.01 0.00 -0.09 -0.04 -0.04 0.02 24 1 0.04 0.07 -0.08 0.04 -0.02 -0.12 0.08 -0.01 -0.15 25 1 0.05 0.05 0.21 0.09 0.00 0.02 0.16 0.03 0.18 26 8 0.02 0.02 -0.01 -0.01 -0.05 -0.03 0.01 0.03 0.04 27 6 0.01 0.01 -0.01 0.09 0.09 0.01 -0.07 -0.06 -0.02 28 1 0.00 -0.01 0.02 0.26 -0.05 0.22 -0.23 0.01 -0.14 29 1 0.06 0.00 0.04 0.38 -0.05 0.22 -0.20 0.04 -0.10 30 1 -0.06 -0.02 0.00 -0.31 -0.16 -0.06 0.12 0.08 0.04 31 6 -0.07 0.00 0.06 -0.04 0.01 0.00 0.04 0.02 0.01 32 1 -0.14 0.20 0.03 -0.10 0.08 0.10 0.17 -0.19 -0.16 33 1 -0.16 0.20 0.09 0.06 -0.01 -0.01 -0.13 -0.02 0.02 34 1 0.17 -0.04 -0.12 0.01 0.02 0.05 -0.17 0.02 0.01 35 8 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.01 36 1 -0.03 0.07 0.05 0.00 0.05 0.04 0.00 0.01 0.01 37 17 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 38 1 -0.21 -0.15 0.01 0.21 -0.03 0.25 0.20 -0.01 0.21 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 929.8549 939.5121 947.0002 Red. masses -- 3.8866 1.6981 2.3054 Frc consts -- 1.9799 0.8831 1.2182 IR Inten -- 105.2664 1.0449 93.5921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.05 0.00 -0.09 0.05 -0.06 -0.08 0.14 2 6 0.05 -0.05 -0.08 0.05 0.08 -0.05 -0.10 -0.01 -0.13 3 1 0.01 -0.04 -0.05 0.25 0.09 0.19 -0.01 0.01 0.15 4 1 0.08 -0.08 -0.10 -0.03 -0.19 -0.10 -0.27 -0.27 -0.16 5 6 0.06 -0.02 0.02 -0.01 -0.05 -0.05 0.07 0.01 0.05 6 1 0.08 -0.04 -0.04 0.32 -0.08 -0.12 0.18 0.01 0.04 7 6 -0.03 -0.01 -0.06 -0.02 0.01 0.05 0.02 -0.02 -0.05 8 1 -0.11 -0.06 -0.09 0.08 0.04 0.02 -0.09 -0.06 -0.03 9 6 -0.11 -0.04 0.02 0.01 0.04 -0.03 -0.02 -0.04 0.03 10 1 -0.12 -0.03 0.07 0.06 0.05 -0.05 -0.11 -0.06 0.06 11 6 -0.02 -0.12 -0.04 0.04 -0.02 0.00 -0.03 0.03 0.01 12 6 0.10 0.00 -0.14 0.00 0.00 0.00 0.01 -0.04 0.01 13 1 0.01 0.08 0.06 -0.05 -0.03 0.01 -0.03 0.01 0.12 14 6 0.00 -0.01 -0.01 -0.08 0.00 0.04 -0.01 0.02 0.02 15 1 0.06 0.04 0.12 -0.07 0.00 0.04 -0.02 0.03 0.02 16 6 0.01 0.05 -0.01 0.05 0.00 0.00 -0.02 -0.03 0.01 17 1 -0.09 -0.01 -0.05 0.10 0.03 0.00 0.06 0.02 0.04 18 6 0.04 0.01 -0.08 0.00 0.01 -0.05 0.05 0.04 0.01 19 1 -0.19 -0.10 -0.09 -0.04 0.05 -0.13 -0.02 0.00 0.02 20 1 0.02 0.19 0.13 0.01 0.01 0.05 0.04 0.12 0.01 21 6 -0.08 -0.03 -0.03 -0.03 0.00 -0.01 0.03 -0.01 -0.03 22 1 -0.21 -0.16 0.00 0.02 0.03 -0.01 -0.01 -0.03 -0.08 23 8 -0.02 0.03 0.31 0.01 0.04 0.00 0.03 0.04 -0.12 24 1 -0.09 -0.09 0.13 0.03 -0.01 0.03 -0.09 0.01 0.03 25 1 -0.01 0.06 0.04 -0.06 -0.08 0.04 -0.09 -0.07 0.10 26 8 0.00 0.00 -0.06 0.02 -0.02 -0.01 0.01 0.04 0.01 27 6 0.08 0.05 0.00 -0.02 -0.01 0.04 0.03 0.01 -0.04 28 1 0.10 -0.03 0.11 0.11 0.06 -0.04 -0.12 -0.06 0.04 29 1 0.26 0.01 0.15 -0.24 -0.04 -0.16 0.25 0.05 0.16 30 1 -0.10 -0.04 0.01 0.16 0.04 -0.02 -0.14 -0.03 0.03 31 6 -0.03 0.02 0.08 -0.09 -0.03 0.04 0.03 0.01 0.09 32 1 0.03 0.01 -0.10 -0.29 0.36 0.16 0.20 -0.10 -0.29 33 1 -0.27 0.17 0.11 -0.02 0.21 0.06 -0.42 0.23 0.16 34 1 -0.03 -0.01 -0.07 0.33 -0.08 -0.14 -0.02 -0.04 -0.18 35 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.04 -0.09 -0.06 0.01 -0.05 -0.03 0.00 0.04 0.02 37 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.17 0.22 -0.31 0.13 0.08 0.00 -0.02 0.05 -0.08 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 970.2695 986.2887 998.4533 Red. masses -- 3.0312 2.1172 2.7036 Frc consts -- 1.6813 1.2135 1.5880 IR Inten -- 2.6815 43.0196 144.2436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.11 -0.13 0.00 0.02 0.02 -0.03 0.00 0.00 2 6 -0.07 0.06 0.05 0.06 -0.02 0.01 0.04 -0.01 0.03 3 1 0.05 0.06 0.06 0.07 -0.02 -0.05 0.03 -0.01 -0.04 4 1 -0.04 0.01 0.04 0.15 0.05 0.02 0.17 0.05 0.03 5 6 -0.02 0.04 0.04 -0.01 -0.01 -0.01 -0.02 0.00 0.01 6 1 0.12 0.03 0.03 -0.03 -0.01 -0.03 -0.08 0.00 0.01 7 6 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.03 8 1 -0.08 -0.04 0.01 -0.15 -0.05 0.06 0.05 0.01 -0.04 9 6 0.00 -0.02 0.01 0.04 -0.02 0.02 -0.01 0.01 0.01 10 1 -0.07 -0.03 0.03 -0.12 -0.07 0.00 -0.03 -0.01 -0.04 11 6 0.00 0.01 -0.06 0.01 0.12 -0.03 -0.02 0.06 0.22 12 6 0.04 -0.01 0.06 0.12 -0.04 0.10 0.04 -0.04 -0.18 13 1 0.08 0.04 0.10 0.22 0.18 0.33 -0.11 0.04 0.09 14 6 -0.04 0.00 -0.03 -0.12 -0.02 -0.08 -0.03 0.00 0.10 15 1 -0.09 -0.05 -0.18 -0.25 -0.12 -0.37 0.14 0.14 0.50 16 6 -0.01 0.01 -0.02 -0.05 -0.02 0.01 0.01 0.06 -0.02 17 1 -0.07 -0.03 -0.04 -0.11 0.02 0.24 -0.06 0.05 0.05 18 6 0.08 0.09 -0.05 0.07 -0.05 0.01 0.08 -0.02 -0.03 19 1 -0.08 0.09 -0.17 -0.22 -0.15 -0.06 -0.18 -0.12 -0.08 20 1 0.04 0.38 -0.12 0.05 0.17 0.26 0.05 0.27 0.13 21 6 0.07 -0.06 0.28 -0.05 0.07 -0.06 -0.01 0.02 0.08 22 1 0.16 -0.05 0.43 -0.15 -0.02 -0.05 -0.10 -0.09 0.18 23 8 -0.01 0.01 0.04 0.00 -0.03 -0.02 -0.01 -0.07 -0.11 24 1 0.00 0.01 -0.05 -0.05 0.09 -0.07 -0.16 0.02 0.25 25 1 -0.24 -0.06 -0.33 0.09 0.00 0.10 0.00 -0.01 0.05 26 8 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 27 6 0.01 0.00 -0.03 0.00 0.03 -0.01 0.02 0.00 0.02 28 1 -0.10 -0.05 0.01 0.06 -0.03 0.07 0.04 0.03 -0.02 29 1 0.15 0.03 0.10 0.10 -0.04 0.06 -0.06 0.01 -0.04 30 1 -0.10 -0.02 0.02 -0.15 -0.07 -0.04 0.10 0.03 0.01 31 6 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.03 32 1 -0.05 0.08 0.04 -0.08 0.05 0.08 -0.02 -0.01 0.04 33 1 0.12 0.00 -0.04 0.07 -0.02 -0.02 0.09 -0.07 -0.04 34 1 0.18 -0.05 -0.06 0.02 0.01 0.03 -0.01 0.01 0.04 35 8 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.02 36 1 0.00 0.01 0.01 -0.04 0.09 0.07 -0.02 0.02 0.00 37 17 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 38 1 0.05 0.06 0.01 0.00 0.13 -0.12 -0.08 0.10 -0.38 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 44 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 5 0.00 0.00 0.01 -0.02 0.01 -0.06 -0.03 0.02 -0.06 47 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 48 9 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 49 9 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 50 9 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.01 0.02 64 65 66 A A A Frequencies -- 1009.3474 1013.2423 1028.5651 Red. masses -- 9.5461 1.9633 2.3281 Frc consts -- 5.7301 1.1876 1.4511 IR Inten -- 609.1161 3.7495 31.6149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.02 -0.02 0.03 -0.05 0.03 0.09 2 6 0.04 -0.02 0.00 0.02 0.04 -0.06 0.10 -0.05 -0.04 3 1 0.03 -0.02 -0.02 0.12 0.05 0.11 0.18 -0.06 -0.08 4 1 0.12 0.07 0.01 0.06 -0.15 -0.11 0.22 0.00 -0.04 5 6 -0.01 -0.01 -0.01 -0.07 0.00 0.01 0.00 -0.02 -0.02 6 1 -0.04 -0.01 -0.01 -0.03 0.02 0.10 -0.03 -0.03 -0.02 7 6 0.00 -0.01 0.00 0.08 0.04 0.02 0.01 0.02 0.01 8 1 -0.05 -0.02 0.02 0.01 0.06 0.10 0.04 0.04 0.02 9 6 0.01 0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 -0.01 10 1 0.00 0.00 0.02 -0.08 -0.05 0.05 0.07 0.01 0.01 11 6 -0.02 0.05 0.04 -0.06 -0.02 -0.02 0.00 -0.04 -0.08 12 6 0.04 -0.01 0.00 0.00 -0.03 -0.04 -0.09 0.00 0.05 13 1 0.01 0.04 0.11 -0.05 0.00 0.04 -0.05 -0.08 -0.11 14 6 -0.06 0.01 0.01 0.02 0.03 0.03 0.14 0.02 0.01 15 1 -0.07 0.04 0.05 0.03 0.06 0.09 0.14 0.05 0.06 16 6 -0.01 -0.01 -0.03 0.03 0.01 0.01 -0.11 -0.01 -0.02 17 1 -0.07 -0.08 -0.19 0.06 0.03 0.01 -0.14 -0.06 -0.12 18 6 0.07 0.00 0.03 -0.03 -0.02 -0.02 0.14 0.08 0.01 19 1 -0.08 -0.08 0.04 0.01 0.00 -0.02 -0.13 -0.11 0.10 20 1 0.05 0.12 0.19 -0.02 -0.09 0.01 0.10 0.40 0.11 21 6 -0.03 0.00 0.00 -0.01 0.01 -0.04 -0.07 -0.05 0.02 22 1 -0.12 -0.08 0.01 0.01 0.04 -0.06 -0.35 -0.29 0.05 23 8 0.00 -0.01 -0.06 0.00 0.02 0.04 0.01 0.03 -0.03 24 1 -0.07 0.03 0.05 -0.18 -0.04 0.04 0.09 -0.01 -0.12 25 1 0.01 0.01 0.07 0.04 -0.03 0.10 -0.08 0.04 0.07 26 8 0.00 0.01 0.00 0.02 0.04 0.11 0.00 0.00 0.00 27 6 0.00 0.01 0.00 -0.01 -0.05 -0.12 -0.02 -0.01 0.00 28 1 0.02 -0.01 0.02 -0.48 -0.12 -0.08 -0.03 0.01 -0.02 29 1 0.03 -0.01 0.02 0.28 0.14 0.21 -0.05 0.00 -0.03 30 1 -0.03 -0.01 -0.01 -0.20 0.02 0.11 0.01 0.01 0.00 31 6 -0.01 0.00 -0.01 -0.01 -0.03 -0.09 -0.04 0.01 -0.02 32 1 -0.03 0.01 0.04 -0.16 0.10 0.20 -0.09 0.06 0.10 33 1 0.05 -0.03 -0.02 0.35 -0.16 -0.14 0.09 -0.04 -0.03 34 1 -0.01 0.01 0.03 0.12 0.00 0.08 0.00 0.02 0.06 35 8 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.00 0.01 0.01 36 1 -0.02 0.04 0.03 -0.02 0.07 0.03 0.01 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.06 0.07 -0.06 0.02 0.07 -0.11 -0.29 -0.26 0.19 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 5 -0.02 0.19 0.78 0.01 -0.01 0.00 0.01 -0.01 -0.02 47 9 0.06 -0.12 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 48 9 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 9 -0.06 0.03 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1036.7192 1053.4299 1058.7581 Red. masses -- 10.1549 2.3634 5.1803 Frc consts -- 6.4306 1.5452 3.4214 IR Inten -- 658.5040 15.5432 481.9430 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.02 0.04 0.08 0.01 -0.01 -0.03 2 6 -0.05 0.01 0.01 0.08 0.00 -0.06 -0.03 0.00 0.02 3 1 0.02 0.01 0.00 -0.02 0.01 0.05 0.00 0.00 -0.02 4 1 -0.20 -0.03 0.02 0.28 -0.09 -0.09 -0.10 0.05 0.04 5 6 0.02 0.02 -0.02 -0.04 -0.06 0.03 0.01 0.02 -0.01 6 1 0.12 0.01 -0.03 -0.25 -0.03 0.08 0.09 0.01 -0.03 7 6 0.02 0.01 0.02 -0.02 0.00 -0.04 0.01 0.00 0.01 8 1 0.00 0.00 0.03 0.04 0.03 -0.04 -0.01 -0.01 0.01 9 6 0.01 0.01 0.02 -0.05 -0.02 -0.01 0.02 0.01 0.00 10 1 0.05 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.01 11 6 -0.02 -0.03 -0.07 0.01 -0.02 0.08 0.00 0.01 -0.02 12 6 -0.05 -0.01 0.01 0.06 0.09 0.02 -0.02 -0.04 -0.02 13 1 -0.05 -0.04 -0.04 0.08 0.03 -0.09 -0.03 -0.01 0.04 14 6 0.07 0.02 0.02 -0.10 -0.04 -0.05 0.03 0.02 0.03 15 1 0.07 0.02 0.03 -0.10 -0.10 -0.14 0.03 0.03 0.04 16 6 0.00 -0.01 0.01 0.03 -0.05 -0.05 -0.01 0.03 0.02 17 1 -0.08 -0.03 0.04 0.03 -0.10 -0.23 0.00 0.05 0.09 18 6 -0.01 -0.03 0.00 -0.02 0.11 0.05 0.01 -0.05 -0.02 19 1 -0.02 -0.01 -0.04 0.19 0.20 0.07 -0.08 -0.09 -0.03 20 1 0.00 -0.07 0.05 0.01 -0.12 -0.09 -0.01 0.05 0.04 21 6 0.00 0.03 -0.02 0.01 -0.12 0.03 0.00 0.05 -0.01 22 1 0.06 0.07 -0.01 -0.02 -0.10 -0.09 0.01 0.04 0.04 23 8 0.01 0.03 0.02 0.00 0.01 -0.03 0.00 -0.01 0.01 24 1 0.00 -0.02 -0.06 0.05 -0.01 0.08 -0.03 0.01 -0.01 25 1 0.09 -0.03 -0.06 -0.27 0.07 0.10 0.11 -0.03 -0.03 26 8 0.01 -0.01 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 27 6 -0.01 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 0.00 28 1 -0.06 -0.02 0.00 -0.06 0.01 -0.04 0.03 0.00 0.01 29 1 0.04 0.01 0.03 0.01 0.05 0.01 -0.01 -0.02 -0.01 30 1 -0.06 -0.01 0.00 0.11 0.06 0.06 -0.04 -0.02 -0.02 31 6 -0.01 -0.01 0.02 0.01 0.03 -0.03 0.00 -0.01 0.01 32 1 -0.02 0.05 -0.01 0.05 -0.11 0.02 -0.02 0.04 -0.01 33 1 -0.04 0.07 0.03 0.08 -0.14 -0.06 -0.03 0.05 0.02 34 1 0.06 -0.02 -0.05 -0.14 0.05 0.10 0.05 -0.02 -0.04 35 8 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 36 1 0.00 0.01 0.00 0.03 -0.08 -0.06 -0.02 0.03 0.03 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.09 -0.11 0.08 0.44 0.21 0.10 -0.16 -0.06 -0.07 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.01 -0.01 0.02 0.02 -0.09 0.15 0.14 41 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.14 -0.14 -0.13 42 1 0.01 0.01 0.02 -0.02 0.00 0.00 -0.18 -0.01 -0.05 43 1 0.01 -0.03 0.00 0.02 -0.04 -0.04 0.16 -0.35 -0.34 44 1 -0.02 -0.02 0.00 -0.02 0.00 0.00 -0.18 -0.03 -0.01 45 1 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 -0.30 -0.28 46 5 -0.30 0.76 -0.17 0.07 0.08 -0.05 0.43 0.14 -0.03 47 9 0.05 -0.10 -0.07 0.00 0.00 0.00 -0.03 0.00 0.01 48 9 0.10 -0.03 0.01 -0.03 -0.01 0.00 -0.15 -0.01 0.01 49 9 -0.04 -0.23 0.05 -0.01 -0.03 0.01 -0.04 -0.07 0.02 50 9 0.06 -0.07 0.11 0.00 -0.01 0.01 -0.03 0.00 -0.02 70 71 72 A A A Frequencies -- 1060.7071 1074.9006 1087.7131 Red. masses -- 4.2592 2.4600 2.1916 Frc consts -- 2.8234 1.6746 1.5277 IR Inten -- 331.4640 71.4796 5.3087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.06 0.01 -0.06 0.00 0.04 2 6 0.00 0.00 0.01 0.04 -0.04 0.02 0.07 0.03 -0.05 3 1 0.00 -0.01 -0.01 -0.11 -0.04 -0.08 -0.02 0.04 0.10 4 1 -0.01 0.02 0.01 0.00 0.07 0.04 0.34 -0.11 -0.10 5 6 0.01 0.00 -0.01 0.05 -0.03 -0.07 -0.06 -0.05 0.07 6 1 0.02 0.00 -0.02 -0.03 -0.04 -0.14 -0.27 -0.03 0.11 7 6 0.01 0.00 0.01 0.06 0.01 0.08 -0.01 -0.04 -0.02 8 1 -0.01 -0.01 0.01 -0.08 -0.02 0.14 -0.07 -0.06 -0.01 9 6 0.01 0.00 0.00 0.15 0.06 0.07 0.01 -0.03 -0.05 10 1 -0.01 -0.01 -0.01 0.05 0.00 0.00 -0.09 -0.05 -0.03 11 6 0.00 0.01 -0.01 -0.11 0.04 -0.06 0.06 0.06 -0.08 12 6 0.00 -0.02 0.00 0.00 -0.05 -0.01 -0.03 -0.11 -0.01 13 1 -0.01 0.00 0.03 -0.05 0.01 0.11 -0.08 -0.02 0.17 14 6 0.00 0.01 0.00 -0.02 0.05 0.03 0.02 0.05 0.04 15 1 0.00 0.02 0.03 -0.12 0.15 0.09 -0.08 0.07 -0.03 16 6 0.00 0.01 0.01 0.07 -0.02 -0.01 0.09 0.02 0.11 17 1 0.01 0.01 0.01 0.06 -0.07 -0.14 0.16 0.11 0.26 18 6 0.00 -0.01 -0.01 -0.03 0.10 -0.01 -0.08 0.00 -0.08 19 1 -0.01 -0.02 0.00 0.13 0.20 -0.03 0.02 0.09 -0.15 20 1 -0.01 0.03 -0.02 -0.01 -0.08 -0.16 -0.08 0.02 -0.33 21 6 0.00 0.01 0.00 -0.01 -0.11 0.04 0.04 0.00 0.02 22 1 -0.01 0.00 0.01 -0.03 -0.10 -0.03 0.05 0.03 -0.03 23 8 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.02 24 1 -0.02 0.00 -0.02 -0.46 -0.08 -0.06 0.13 0.07 -0.10 25 1 0.02 0.00 0.00 -0.13 0.08 -0.02 -0.23 0.00 0.20 26 8 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.03 -0.05 27 6 -0.01 0.00 0.00 -0.07 0.02 -0.01 0.00 0.03 0.03 28 1 0.02 0.00 0.01 0.08 -0.01 0.05 0.15 0.02 0.05 29 1 -0.01 -0.01 -0.01 -0.08 -0.09 -0.05 -0.05 -0.07 -0.04 30 1 -0.02 -0.01 -0.01 -0.16 -0.08 -0.09 0.00 -0.03 -0.05 31 6 0.00 0.00 0.01 -0.02 0.04 0.05 0.03 0.01 -0.02 32 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.09 -0.12 -0.03 33 1 -0.01 0.02 0.01 -0.16 0.06 0.06 0.03 -0.10 -0.04 34 1 0.01 0.00 -0.01 -0.13 0.04 0.01 -0.07 0.01 0.03 35 8 0.00 0.00 0.00 0.02 -0.06 -0.05 -0.01 0.04 0.04 36 1 -0.01 0.03 0.02 -0.15 0.34 0.26 0.03 -0.04 -0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.07 -0.02 -0.03 0.01 0.10 -0.15 -0.30 -0.11 -0.14 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.10 -0.17 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.16 0.15 0.14 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.20 0.01 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 43 1 -0.18 0.42 0.41 0.01 -0.02 -0.02 0.00 0.00 -0.01 44 1 0.19 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.06 0.36 0.34 0.00 -0.02 -0.02 0.00 -0.01 -0.01 46 5 0.32 0.13 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.02 47 9 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 48 9 -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 9 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1100.0124 1111.1882 1114.0047 Red. masses -- 1.3623 3.2066 2.2721 Frc consts -- 0.9712 2.3328 1.6613 IR Inten -- 0.5575 12.2149 47.6400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 0.02 0.03 0.06 -0.01 2 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.05 0.03 3 1 0.00 0.00 0.00 0.11 -0.03 -0.04 -0.13 -0.05 -0.12 4 1 0.01 0.00 0.00 0.16 0.02 -0.02 -0.19 0.09 0.07 5 6 0.00 0.00 0.00 -0.07 0.06 0.01 0.10 -0.01 -0.13 6 1 0.00 0.00 0.00 -0.11 0.05 -0.05 0.16 -0.03 -0.19 7 6 0.00 0.00 0.00 -0.05 -0.16 0.03 0.01 0.00 0.05 8 1 0.00 0.00 0.00 -0.24 -0.28 -0.03 -0.05 0.02 0.10 9 6 0.00 0.00 0.00 -0.01 0.27 0.11 -0.09 0.01 -0.05 10 1 0.00 0.00 0.00 -0.07 0.31 0.31 -0.25 -0.01 0.02 11 6 0.00 0.00 0.00 0.10 -0.03 0.01 0.14 0.05 0.03 12 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.01 -0.05 0.01 13 1 0.00 0.00 0.00 -0.11 -0.09 -0.09 -0.08 -0.04 0.12 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.04 0.01 0.01 15 1 0.01 -0.01 -0.01 0.06 -0.08 -0.06 -0.12 0.12 0.11 16 6 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.01 0.02 17 1 0.00 0.01 0.01 0.04 0.02 0.02 0.01 -0.04 -0.02 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.06 -0.02 19 1 0.00 0.00 0.00 0.01 -0.03 0.06 0.05 0.11 -0.05 20 1 0.00 0.00 0.00 -0.02 0.06 -0.12 -0.01 -0.01 -0.12 21 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.07 0.02 22 1 0.00 0.00 0.00 -0.06 -0.04 -0.02 -0.06 -0.10 0.01 23 8 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.03 -0.04 -0.02 24 1 -0.01 0.00 0.00 -0.01 -0.08 -0.07 0.33 0.09 -0.06 25 1 0.00 0.00 0.00 -0.02 0.02 0.05 0.01 0.06 -0.03 26 8 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.09 27 6 0.00 0.00 0.00 0.03 0.05 -0.02 0.01 -0.01 -0.06 28 1 0.00 0.00 0.00 0.10 -0.06 0.14 -0.19 -0.07 0.00 29 1 0.00 0.00 0.00 0.24 -0.05 0.13 0.20 0.06 0.13 30 1 0.00 0.00 0.00 -0.16 -0.06 -0.02 -0.14 -0.01 0.05 31 6 0.00 0.00 0.00 0.03 -0.06 0.00 -0.06 0.05 0.02 32 1 0.00 0.00 0.00 0.02 0.04 -0.08 -0.09 0.07 0.08 33 1 0.00 0.00 0.00 -0.02 0.07 0.02 -0.04 0.04 0.02 34 1 0.00 0.00 0.00 0.17 -0.09 -0.15 -0.11 0.07 0.09 35 8 0.00 0.00 0.00 0.00 -0.13 -0.12 -0.02 0.03 0.01 36 1 0.00 0.01 0.01 0.04 -0.22 -0.21 0.14 -0.32 -0.27 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 0.04 -0.04 0.12 -0.22 -0.11 -0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.03 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 -0.11 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.34 -0.20 -0.11 0.00 0.00 0.00 0.01 -0.01 -0.01 43 1 -0.07 0.31 0.31 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.35 -0.17 -0.21 -0.01 0.00 0.00 0.01 0.00 -0.01 45 1 -0.07 0.46 0.44 0.00 -0.01 0.00 0.00 0.01 0.01 46 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1120.1195 1131.5562 1156.3276 Red. masses -- 2.1839 2.0766 2.4145 Frc consts -- 1.6144 1.5666 1.9021 IR Inten -- 84.6062 54.7992 20.7926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.01 0.07 -0.05 -0.02 -0.08 -0.05 -0.01 2 6 0.02 -0.03 0.01 0.00 0.09 0.01 0.04 0.04 0.02 3 1 -0.01 -0.04 -0.07 -0.15 0.11 0.18 -0.03 0.04 0.04 4 1 0.02 0.03 0.02 -0.04 -0.08 -0.02 0.17 -0.02 -0.01 5 6 0.09 -0.05 -0.04 -0.03 -0.09 0.04 -0.01 -0.07 -0.02 6 1 0.13 -0.06 -0.06 -0.16 -0.07 0.08 -0.15 -0.07 -0.08 7 6 -0.08 0.11 0.00 -0.10 0.07 0.02 0.17 0.08 0.14 8 1 0.07 0.18 -0.01 -0.07 0.11 0.07 0.17 0.11 0.20 9 6 -0.04 0.03 0.11 -0.02 0.06 0.08 -0.06 0.00 -0.01 10 1 0.15 0.07 0.07 0.04 0.08 0.08 -0.25 -0.03 0.08 11 6 -0.03 -0.02 0.02 0.04 0.02 -0.05 0.04 -0.03 0.04 12 6 0.01 0.02 -0.02 0.00 -0.05 0.03 -0.01 0.04 0.00 13 1 0.13 0.07 -0.07 0.02 0.01 0.11 -0.15 -0.10 -0.07 14 6 0.04 -0.02 -0.03 -0.02 0.03 0.04 0.01 -0.03 -0.02 15 1 0.05 -0.18 -0.28 -0.09 0.15 0.16 0.19 -0.13 0.01 16 6 0.00 0.01 0.12 -0.02 0.01 -0.08 -0.04 0.01 -0.01 17 1 0.08 0.12 0.37 -0.10 -0.06 -0.16 -0.02 0.04 0.04 18 6 -0.03 -0.02 -0.04 0.04 0.00 0.01 0.02 -0.05 0.01 19 1 -0.04 -0.04 -0.02 -0.04 0.06 -0.13 -0.04 -0.07 -0.01 20 1 -0.06 0.22 -0.37 0.07 -0.19 0.45 0.01 0.02 0.10 21 6 0.03 0.05 0.00 -0.04 -0.02 0.00 0.04 0.07 0.00 22 1 -0.02 0.01 0.00 0.16 0.12 0.06 0.15 0.15 0.04 23 8 0.01 0.00 -0.02 -0.01 0.01 0.01 0.01 0.01 0.00 24 1 0.03 -0.01 -0.01 0.16 0.05 -0.11 -0.02 -0.02 0.15 25 1 -0.13 0.00 -0.01 -0.06 -0.04 0.00 -0.25 -0.03 0.02 26 8 0.01 -0.05 -0.02 0.02 -0.03 -0.08 -0.01 -0.05 -0.08 27 6 0.05 -0.07 0.00 0.05 -0.04 0.00 -0.10 0.05 -0.07 28 1 -0.21 0.02 -0.14 -0.15 0.00 -0.07 -0.01 -0.05 0.06 29 1 -0.01 0.18 0.03 0.07 0.14 0.07 0.01 -0.11 -0.01 30 1 0.25 0.16 0.17 0.15 0.11 0.15 -0.39 -0.16 -0.15 31 6 -0.04 0.06 0.01 0.03 0.04 0.01 0.02 0.04 0.04 32 1 -0.04 -0.01 0.08 0.13 -0.16 -0.05 0.10 -0.10 -0.08 33 1 -0.02 -0.04 0.00 -0.07 -0.09 0.00 -0.15 0.00 0.05 34 1 -0.17 0.09 0.14 -0.18 0.06 0.06 -0.15 0.03 0.00 35 8 0.02 -0.05 -0.06 0.01 -0.04 -0.04 -0.01 0.01 -0.01 36 1 -0.04 0.06 0.04 0.00 -0.03 -0.04 0.09 -0.20 -0.18 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.06 0.01 0.01 -0.24 -0.11 -0.03 0.17 0.05 0.08 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 5 0.00 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1164.8545 1171.5325 1178.9817 Red. masses -- 2.4260 2.1386 2.3999 Frc consts -- 1.9395 1.7294 1.9654 IR Inten -- 110.0394 18.4449 171.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.00 0.10 -0.01 -0.01 -0.03 0.01 0.01 2 6 0.00 -0.01 0.01 -0.03 0.04 0.01 -0.08 -0.07 -0.04 3 1 0.24 -0.02 -0.02 -0.01 0.05 0.08 -0.12 -0.07 -0.05 4 1 -0.03 0.08 0.04 -0.13 -0.01 0.01 0.03 -0.05 -0.04 5 6 -0.12 0.10 0.06 -0.03 0.01 0.04 0.14 0.01 0.20 6 1 -0.13 0.12 0.10 -0.04 0.02 0.07 0.41 0.01 0.28 7 6 -0.05 0.12 0.11 0.13 0.04 -0.08 0.02 0.03 0.03 8 1 -0.08 0.18 0.23 0.49 0.07 -0.31 -0.01 0.05 0.10 9 6 -0.01 -0.02 -0.04 -0.10 -0.02 0.14 -0.01 0.03 0.02 10 1 0.05 -0.04 -0.16 -0.08 0.02 0.27 -0.14 0.01 0.05 11 6 0.01 0.01 0.03 0.00 -0.01 0.01 0.05 0.03 -0.01 12 6 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.01 13 1 -0.02 -0.01 0.00 0.15 0.09 0.03 -0.14 -0.08 0.05 14 6 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 0.01 15 1 -0.03 0.01 0.00 -0.12 0.01 -0.13 -0.08 0.09 0.08 16 6 0.03 -0.01 0.04 0.01 -0.02 0.05 0.02 -0.01 -0.05 17 1 0.05 -0.01 0.01 -0.03 -0.02 0.11 0.07 -0.04 -0.24 18 6 -0.02 0.04 -0.01 0.00 0.06 -0.03 -0.02 -0.01 0.03 19 1 0.04 -0.01 0.11 -0.01 0.06 -0.04 0.06 -0.07 0.19 20 1 -0.03 0.12 -0.27 0.00 0.08 -0.11 -0.02 -0.02 -0.10 21 6 -0.04 -0.04 0.00 -0.08 -0.06 -0.01 0.04 0.01 0.00 22 1 -0.23 -0.20 0.00 -0.13 -0.13 0.05 -0.10 -0.08 -0.05 23 8 -0.01 -0.02 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 24 1 0.03 0.02 0.02 0.24 0.05 -0.06 0.01 0.01 -0.03 25 1 0.29 0.01 0.02 0.27 -0.04 0.02 0.18 -0.03 0.07 26 8 0.04 -0.11 -0.11 -0.01 0.01 -0.01 -0.02 0.00 -0.14 27 6 0.03 -0.02 -0.05 -0.08 0.03 0.03 -0.02 0.02 0.00 28 1 -0.21 -0.05 -0.03 0.18 0.07 0.00 0.06 0.01 0.02 29 1 0.14 0.12 0.10 -0.21 -0.12 -0.14 -0.02 -0.03 -0.01 30 1 -0.05 0.05 0.12 -0.04 -0.09 -0.17 -0.06 -0.03 -0.04 31 6 0.06 -0.10 0.03 0.02 -0.02 -0.01 -0.07 0.01 -0.08 32 1 0.08 0.03 -0.18 0.03 -0.02 -0.02 -0.21 0.09 0.29 33 1 -0.09 0.14 0.07 0.01 -0.01 -0.01 0.30 -0.10 -0.12 34 1 0.27 -0.16 -0.27 0.05 -0.02 -0.03 0.08 0.07 0.24 35 8 0.00 0.02 0.01 0.01 -0.04 -0.05 0.00 -0.01 -0.01 36 1 0.03 -0.03 -0.04 0.00 -0.03 -0.04 0.02 -0.04 -0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 -0.01 -0.07 -0.03 -0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 44 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1187.2339 1188.0271 1212.4857 Red. masses -- 2.0400 1.3313 1.3953 Frc consts -- 1.6941 1.1071 1.2086 IR Inten -- 17.3799 1.4789 25.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 -0.03 0.03 -0.02 -0.01 0.02 0.02 0.03 2 6 -0.03 0.08 0.01 -0.01 0.02 0.00 -0.01 -0.03 -0.02 3 1 -0.20 0.10 0.16 -0.05 0.03 0.05 -0.06 -0.03 -0.02 4 1 -0.17 -0.07 -0.01 -0.05 -0.02 0.00 -0.02 0.01 -0.01 5 6 0.03 -0.09 0.03 0.00 -0.02 0.01 0.02 0.02 0.05 6 1 0.03 -0.08 0.09 0.00 -0.02 0.02 0.05 0.03 0.07 7 6 -0.02 -0.06 0.03 -0.01 -0.02 0.01 0.02 -0.01 0.04 8 1 -0.22 -0.07 0.17 -0.06 -0.02 0.05 -0.04 -0.02 0.08 9 6 0.05 0.03 -0.07 0.01 0.01 -0.02 0.01 0.00 -0.03 10 1 -0.02 0.01 -0.07 -0.01 0.00 -0.02 0.24 0.11 0.11 11 6 0.00 -0.01 0.03 0.00 0.00 0.01 -0.06 -0.06 0.03 12 6 -0.02 0.04 -0.01 -0.01 0.01 -0.01 0.05 0.04 0.00 13 1 -0.14 -0.09 -0.09 -0.05 -0.03 -0.02 0.36 0.20 -0.07 14 6 0.03 -0.03 -0.03 0.01 -0.01 0.00 -0.04 -0.01 -0.04 15 1 0.19 -0.19 -0.12 0.04 -0.06 -0.06 0.17 -0.01 0.19 16 6 -0.02 -0.01 0.08 0.00 0.00 0.03 -0.01 0.02 0.03 17 1 -0.04 0.01 0.21 -0.02 -0.01 0.05 -0.02 0.10 0.32 18 6 0.02 0.05 -0.04 0.01 0.01 -0.01 0.00 0.02 -0.03 19 1 -0.05 0.01 -0.03 -0.02 -0.01 0.00 -0.04 0.20 -0.32 20 1 0.00 0.17 -0.15 0.00 0.05 -0.05 0.02 -0.12 0.20 21 6 -0.11 -0.04 -0.02 -0.03 -0.01 -0.01 0.00 -0.05 0.01 22 1 -0.11 -0.10 0.14 -0.03 -0.03 0.05 0.11 0.10 -0.17 23 8 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 24 1 -0.22 -0.05 0.14 -0.06 -0.01 0.04 -0.01 -0.06 -0.02 25 1 0.23 -0.09 0.04 0.07 -0.03 0.01 -0.12 0.06 -0.09 26 8 -0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 27 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 0.00 -0.03 0.05 0.00 -0.01 0.01 0.00 -0.02 0.03 29 1 0.08 -0.02 0.04 0.02 0.00 0.01 0.03 -0.03 0.01 30 1 -0.06 -0.02 0.00 -0.02 0.00 0.00 -0.08 -0.03 -0.02 31 6 -0.01 0.05 -0.02 0.00 0.01 -0.01 -0.02 -0.01 -0.02 32 1 0.01 -0.07 0.09 0.01 -0.02 0.02 -0.06 0.04 0.05 33 1 0.04 -0.11 -0.04 0.00 -0.03 -0.01 0.07 0.01 -0.02 34 1 -0.15 0.08 0.14 -0.04 0.02 0.03 0.07 -0.01 0.02 35 8 -0.01 0.01 0.02 0.00 0.00 0.01 -0.01 0.01 0.01 36 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 -0.14 -0.12 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 0.06 0.05 0.02 0.01 -0.34 -0.22 0.05 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.02 -0.02 0.00 -0.04 0.04 0.00 0.00 0.00 41 6 0.00 -0.04 0.04 0.00 0.09 -0.09 0.00 0.00 0.00 42 1 0.08 -0.13 -0.23 -0.21 0.32 0.54 -0.02 0.01 0.02 43 1 0.00 0.09 -0.08 0.00 -0.21 0.19 0.00 0.00 0.00 44 1 -0.08 0.24 0.12 0.17 -0.54 -0.27 0.01 -0.02 -0.01 45 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1230.1877 1242.1702 1272.5425 Red. masses -- 1.2991 1.4051 1.2908 Frc consts -- 1.1583 1.2774 1.2315 IR Inten -- 40.9099 35.4736 31.7929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 -0.02 0.03 0.00 2 6 0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.08 0.04 0.04 0.07 0.01 0.01 0.28 -0.01 -0.01 4 1 0.00 -0.03 0.00 -0.04 0.00 0.00 -0.10 0.02 0.02 5 6 -0.01 -0.05 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 6 1 0.00 -0.05 -0.02 0.00 -0.01 0.00 0.08 -0.02 0.10 7 6 0.01 -0.02 0.01 -0.01 0.01 -0.03 0.01 0.03 -0.05 8 1 -0.04 -0.01 0.06 0.06 0.00 -0.10 -0.14 0.07 0.12 9 6 0.02 0.00 -0.02 -0.03 0.00 0.03 0.05 -0.03 0.01 10 1 0.23 0.11 0.15 -0.31 -0.15 -0.19 0.11 0.12 0.42 11 6 -0.06 -0.03 0.00 0.06 -0.02 -0.03 -0.03 0.07 -0.03 12 6 0.03 0.02 0.01 0.05 0.03 0.07 0.00 -0.04 0.02 13 1 0.29 0.16 -0.03 -0.17 -0.13 0.05 -0.15 -0.08 0.10 14 6 -0.04 -0.01 -0.04 -0.07 -0.04 -0.10 -0.03 0.03 -0.01 15 1 -0.27 0.31 0.24 0.40 0.02 0.52 0.45 -0.23 0.09 16 6 0.03 0.01 -0.02 0.01 0.02 0.00 0.01 -0.01 -0.02 17 1 0.20 0.05 -0.18 0.17 0.12 0.06 0.00 -0.02 -0.02 18 6 -0.01 -0.02 0.03 -0.01 0.00 0.01 0.00 -0.01 0.02 19 1 0.05 -0.19 0.34 0.01 -0.01 0.04 0.01 0.04 -0.04 20 1 -0.04 0.16 -0.30 -0.02 0.07 -0.11 -0.01 0.02 -0.05 21 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 22 1 -0.10 -0.10 0.16 -0.04 -0.01 -0.04 -0.08 -0.02 -0.16 23 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 24 1 0.02 -0.01 -0.01 -0.13 -0.12 -0.14 -0.07 0.05 -0.05 25 1 0.13 -0.07 0.06 0.05 -0.01 -0.02 0.14 0.03 -0.15 26 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 27 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 28 1 0.00 -0.01 0.02 0.02 0.01 -0.01 0.03 0.05 -0.06 29 1 0.02 -0.02 0.01 -0.03 0.02 -0.02 -0.07 0.00 -0.02 30 1 -0.03 -0.02 -0.02 0.04 0.01 0.01 0.10 0.01 -0.01 31 6 0.01 0.03 0.00 0.01 0.01 0.00 0.01 0.01 0.00 32 1 0.04 -0.05 -0.01 0.02 -0.02 -0.01 0.04 -0.04 -0.01 33 1 -0.05 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 34 1 -0.10 0.03 0.03 -0.02 0.00 0.00 -0.04 0.01 -0.01 35 8 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 36 1 0.06 -0.16 -0.13 -0.10 0.26 0.21 0.11 -0.32 -0.26 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.19 -0.10 0.01 -0.17 -0.14 0.12 0.10 0.09 -0.05 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 44 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 45 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 46 5 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1277.8207 1289.8541 1309.3018 Red. masses -- 1.2789 1.3804 1.2357 Frc consts -- 1.2303 1.3531 1.2481 IR Inten -- 7.5535 33.0660 10.9568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 -0.02 -0.01 -0.01 0.02 0.03 0.03 2 6 0.00 0.01 -0.01 -0.01 0.02 0.01 0.03 -0.02 -0.02 3 1 0.55 -0.01 0.00 0.02 0.02 0.01 0.11 -0.03 -0.01 4 1 -0.29 0.04 0.03 0.10 -0.02 -0.01 -0.31 0.03 0.02 5 6 -0.05 -0.08 0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 6 1 0.19 -0.07 0.17 0.08 -0.04 -0.11 -0.07 0.01 0.13 7 6 0.01 -0.02 0.01 -0.02 -0.05 0.08 0.01 0.00 0.01 8 1 0.00 0.01 0.06 0.23 -0.07 -0.14 -0.01 -0.03 -0.01 9 6 -0.01 0.02 -0.01 -0.04 0.02 -0.02 0.00 0.01 0.00 10 1 -0.16 -0.07 -0.16 0.25 0.03 -0.26 0.04 0.02 -0.01 11 6 0.03 -0.03 0.04 -0.04 -0.01 0.02 -0.02 0.01 0.00 12 6 0.00 0.02 -0.03 -0.02 -0.06 0.00 -0.01 -0.03 0.01 13 1 0.08 0.05 -0.05 0.19 0.13 0.07 0.04 0.02 0.04 14 6 0.02 0.00 0.03 -0.04 0.08 0.03 -0.01 0.00 -0.02 15 1 -0.26 0.07 -0.15 0.46 -0.29 -0.04 0.16 -0.04 0.09 16 6 0.00 0.01 0.00 0.01 -0.03 -0.04 0.03 -0.02 0.03 17 1 -0.04 -0.01 0.02 0.02 -0.05 -0.10 -0.12 -0.08 0.11 18 6 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.03 0.05 -0.06 19 1 0.00 0.04 -0.08 0.01 0.01 0.01 0.04 -0.18 0.33 20 1 0.00 0.00 0.05 -0.01 0.04 -0.11 0.00 -0.19 0.19 21 6 0.02 0.00 0.02 0.01 0.00 0.00 0.01 0.05 -0.05 22 1 -0.06 0.02 -0.23 -0.06 -0.02 -0.08 0.05 -0.16 0.56 23 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 24 1 -0.01 -0.10 -0.15 0.41 0.11 -0.11 0.13 0.03 -0.09 25 1 0.11 0.09 -0.40 0.16 -0.04 0.02 -0.33 0.12 -0.22 26 8 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 27 6 0.00 0.01 -0.01 0.01 0.03 -0.04 0.00 0.00 0.00 28 1 0.00 -0.01 0.02 -0.02 -0.07 0.09 0.00 0.00 0.01 29 1 0.01 -0.02 0.00 0.10 -0.02 0.04 0.00 -0.01 0.00 30 1 -0.04 -0.02 -0.01 -0.13 -0.01 0.01 -0.01 -0.01 0.00 31 6 0.02 0.04 -0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 32 1 0.06 -0.11 0.02 0.02 -0.03 0.01 -0.03 0.01 0.04 33 1 -0.04 -0.10 -0.02 -0.01 -0.03 -0.01 0.01 0.00 -0.01 34 1 -0.10 0.04 0.03 -0.05 0.03 0.03 0.04 -0.01 0.01 35 8 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 1 -0.04 0.11 0.09 -0.06 0.17 0.14 -0.01 0.03 0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 -0.05 -0.05 0.00 0.03 0.05 -0.09 0.09 0.06 -0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1315.8989 1318.8094 1337.2324 Red. masses -- 1.2583 1.4106 1.2170 Frc consts -- 1.2837 1.4455 1.2822 IR Inten -- 9.9214 40.5273 15.0319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.04 2 6 -0.05 0.00 0.02 -0.02 0.00 0.00 0.03 -0.02 0.00 3 1 0.15 -0.01 -0.03 0.08 0.00 0.00 0.26 -0.05 -0.08 4 1 0.40 0.00 -0.03 0.11 0.01 -0.01 -0.43 0.03 0.06 5 6 -0.04 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.02 6 1 0.32 -0.05 -0.12 0.14 -0.04 -0.10 -0.02 -0.01 0.10 7 6 -0.01 0.00 -0.01 -0.02 -0.02 0.04 -0.03 -0.02 0.03 8 1 0.02 0.04 0.03 0.17 -0.03 -0.12 0.22 -0.03 -0.16 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 10 1 -0.04 -0.02 0.01 0.25 0.07 0.00 0.20 0.05 0.00 11 6 0.02 -0.01 -0.02 -0.04 0.04 -0.02 0.00 0.02 -0.06 12 6 0.02 0.03 0.00 -0.04 -0.04 0.04 0.04 0.04 0.01 13 1 0.01 0.01 -0.03 -0.15 -0.11 0.05 -0.19 -0.12 -0.01 14 6 -0.02 0.01 0.01 0.06 -0.09 -0.09 -0.01 -0.01 0.01 15 1 0.03 -0.08 -0.08 -0.18 0.35 0.37 -0.03 -0.03 -0.04 16 6 0.02 -0.01 0.02 -0.02 0.04 0.03 0.00 0.01 0.00 17 1 -0.15 -0.09 0.05 -0.11 0.06 0.26 -0.01 -0.02 -0.09 18 6 -0.04 0.05 -0.04 -0.01 0.01 -0.03 0.00 -0.02 0.03 19 1 0.04 0.04 0.02 0.01 0.07 -0.10 -0.01 0.09 -0.15 20 1 0.01 -0.27 0.27 0.01 -0.05 0.14 -0.01 0.04 -0.06 21 6 0.05 -0.02 -0.02 0.02 -0.02 0.02 0.00 -0.02 -0.01 22 1 0.00 -0.21 0.35 -0.01 0.00 -0.10 0.13 0.05 0.12 23 8 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 24 1 -0.15 -0.02 0.16 0.21 0.12 -0.07 -0.06 0.15 0.47 25 1 0.38 -0.08 0.18 0.14 -0.01 0.01 -0.09 -0.02 0.40 26 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 27 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 28 1 0.01 0.00 0.00 -0.01 -0.03 0.05 0.00 -0.04 0.05 29 1 0.01 0.01 0.01 0.05 -0.01 0.02 0.05 -0.01 0.02 30 1 0.01 0.00 0.00 -0.04 0.00 0.01 -0.04 0.01 0.01 31 6 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 32 1 0.07 -0.06 -0.05 0.03 -0.04 -0.01 -0.01 -0.02 0.05 33 1 -0.02 -0.06 0.00 -0.01 -0.04 -0.01 -0.02 -0.02 -0.01 34 1 -0.08 0.03 -0.01 -0.04 0.02 0.01 0.01 0.00 0.02 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 -0.01 0.00 0.02 0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.16 -0.11 0.03 0.42 0.26 0.00 -0.15 -0.07 0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1348.7037 1355.1530 1360.8651 Red. masses -- 1.2368 1.2397 1.3112 Frc consts -- 1.3255 1.3414 1.4307 IR Inten -- 11.9097 25.1022 4.1678 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.01 0.03 0.00 0.05 0.03 0.03 2 6 -0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.02 -0.04 -0.01 3 1 -0.06 0.01 0.06 0.07 -0.03 -0.05 0.07 -0.05 -0.02 4 1 0.11 0.02 -0.02 0.09 0.01 0.00 0.15 0.05 -0.01 5 6 -0.02 0.01 0.03 -0.02 0.00 -0.02 -0.07 0.02 0.02 6 1 0.13 -0.05 -0.30 0.16 0.02 0.16 0.46 -0.06 -0.16 7 6 -0.01 0.01 0.06 0.01 -0.01 -0.03 0.01 0.02 0.01 8 1 0.13 -0.20 -0.37 -0.07 0.13 0.24 -0.09 -0.10 -0.10 9 6 0.01 -0.04 0.02 0.00 0.02 -0.02 0.01 0.00 0.00 10 1 0.21 0.00 -0.03 -0.09 0.02 0.05 -0.07 -0.03 0.00 11 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 12 6 0.05 0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.27 -0.16 0.00 0.03 0.02 0.01 0.08 0.05 0.00 14 6 0.00 0.01 0.02 0.02 0.01 0.00 -0.01 0.00 -0.01 15 1 -0.06 -0.06 -0.16 -0.01 0.01 -0.03 0.03 0.01 0.06 16 6 -0.03 -0.01 0.01 -0.08 0.00 -0.02 0.03 0.01 0.01 17 1 0.41 0.19 -0.08 0.60 0.35 -0.02 -0.24 -0.16 -0.08 18 6 0.01 0.02 -0.02 0.02 0.01 0.04 0.03 -0.03 0.01 19 1 0.00 -0.06 0.09 -0.02 0.16 -0.21 -0.04 -0.11 0.08 20 1 0.02 -0.04 0.10 0.02 0.02 0.01 -0.01 0.19 -0.25 21 6 -0.01 0.02 0.00 -0.03 -0.03 -0.05 -0.09 -0.03 -0.02 22 1 -0.07 -0.03 -0.01 0.19 -0.01 0.37 0.44 0.37 0.10 23 8 -0.02 -0.04 0.01 0.00 -0.04 0.01 0.00 0.01 -0.01 24 1 -0.17 -0.04 -0.05 0.21 0.07 -0.02 -0.02 -0.02 -0.02 25 1 -0.11 0.08 -0.36 -0.02 0.02 0.07 -0.20 0.07 0.04 26 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 28 1 -0.04 -0.03 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.03 29 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.04 0.02 -0.02 30 1 -0.02 0.01 0.04 0.01 -0.01 -0.02 0.01 0.00 0.01 31 6 0.00 0.02 -0.01 0.00 0.00 0.01 0.01 0.03 0.00 32 1 0.04 -0.05 -0.01 0.02 -0.01 -0.03 0.09 -0.11 -0.06 33 1 0.03 -0.05 -0.02 0.00 -0.02 0.00 0.06 -0.12 -0.03 34 1 -0.01 0.02 0.01 0.00 0.00 -0.03 0.00 0.02 -0.05 35 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 1 0.05 -0.12 -0.11 -0.03 0.08 0.07 0.01 -0.03 -0.03 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.13 -0.06 -0.01 0.09 0.06 -0.02 0.02 0.01 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 43 1 -0.01 0.02 0.01 -0.02 0.04 0.02 0.01 -0.02 -0.01 44 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.02 -0.02 0.01 -0.05 -0.05 0.00 0.02 0.02 46 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1373.5340 1379.2489 1380.3891 Red. masses -- 1.2803 1.2917 1.2738 Frc consts -- 1.4231 1.4478 1.4300 IR Inten -- 2.8336 29.4514 9.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.03 0.01 0.04 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 3 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.03 4 1 0.18 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.02 -0.03 5 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 -0.01 6 1 -0.03 0.06 0.30 -0.02 0.00 -0.01 -0.22 0.03 0.08 7 6 -0.04 -0.05 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 8 1 0.29 0.32 0.30 0.00 -0.01 -0.02 0.18 0.05 -0.04 9 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.03 10 1 0.16 0.08 0.06 0.01 0.00 -0.01 0.15 -0.04 -0.13 11 6 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 12 6 0.05 0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.00 13 1 -0.22 -0.16 0.00 -0.02 -0.01 0.00 -0.13 -0.08 0.01 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.02 -0.03 -0.06 -0.03 0.02 0.01 -0.04 0.01 -0.01 16 6 0.01 0.00 0.05 -0.01 0.00 -0.01 0.01 0.02 0.00 17 1 0.03 -0.05 -0.15 0.05 0.04 0.01 -0.23 -0.12 -0.06 18 6 0.02 0.01 -0.07 0.00 0.00 0.02 0.00 -0.04 0.08 19 1 -0.01 -0.23 0.28 -0.01 0.06 -0.09 -0.04 0.20 -0.33 20 1 0.02 0.01 0.08 0.00 0.00 -0.04 -0.02 0.08 -0.21 21 6 -0.04 -0.03 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.06 22 1 0.25 0.29 -0.16 0.00 -0.04 0.08 0.17 -0.04 0.40 23 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 24 1 0.06 0.03 -0.03 0.00 -0.02 -0.06 -0.16 -0.16 -0.40 25 1 0.09 0.03 -0.14 0.01 0.00 -0.02 0.17 0.02 -0.19 26 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.02 0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 28 1 0.09 -0.03 0.08 0.00 0.00 0.00 0.05 -0.03 0.04 29 1 0.12 -0.04 0.07 0.00 0.00 0.00 0.07 -0.01 0.05 30 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.03 0.01 31 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 32 1 -0.03 0.07 -0.01 0.00 0.00 0.00 -0.05 0.06 0.03 33 1 -0.03 0.05 0.02 0.00 0.01 0.00 -0.02 0.08 0.01 34 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 35 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 36 1 -0.03 0.08 0.07 0.00 -0.01 -0.01 0.04 -0.12 -0.11 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.11 -0.03 -0.03 0.00 0.00 0.00 -0.02 -0.01 -0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.06 -0.04 -0.04 0.01 0.00 0.01 41 6 0.01 0.00 0.00 0.12 0.02 0.02 -0.02 0.00 0.00 42 1 -0.01 0.00 -0.02 -0.28 0.12 -0.05 0.04 -0.01 0.02 43 1 0.01 -0.03 -0.01 0.16 -0.24 -0.25 -0.02 0.03 0.02 44 1 -0.03 -0.01 0.01 -0.26 -0.04 0.12 0.04 0.01 -0.02 45 1 -0.01 0.05 0.05 -0.11 0.56 0.54 0.01 -0.07 -0.07 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1391.4386 1394.0475 1404.6755 Red. masses -- 1.3561 1.3114 1.5887 Frc consts -- 1.5470 1.5015 1.8469 IR Inten -- 13.0156 10.4730 11.6109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.01 0.03 -0.02 -0.02 0.00 0.01 0.02 2 6 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.03 0.01 -0.01 3 1 0.19 0.00 -0.02 -0.15 -0.02 -0.05 0.11 0.01 0.04 4 1 -0.05 -0.01 -0.01 -0.05 -0.01 0.02 0.11 0.02 -0.02 5 6 0.05 -0.01 0.00 -0.05 0.01 -0.01 0.03 0.00 0.00 6 1 -0.30 0.01 -0.01 0.29 0.01 0.17 -0.15 0.00 -0.05 7 6 0.00 0.01 0.02 -0.03 -0.03 -0.02 -0.03 0.00 0.01 8 1 -0.05 -0.14 -0.18 0.30 0.22 0.13 0.11 0.02 -0.05 9 6 0.02 -0.01 0.05 0.01 -0.02 0.06 0.01 0.00 -0.02 10 1 0.00 -0.12 -0.25 0.09 -0.11 -0.26 -0.08 0.03 0.14 11 6 0.05 0.02 0.00 0.05 0.02 -0.01 0.01 0.00 -0.02 12 6 -0.07 -0.03 0.00 -0.05 -0.02 0.00 0.00 0.01 -0.01 13 1 0.28 0.19 0.01 0.16 0.13 0.02 -0.08 0.00 0.06 14 6 0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.06 15 1 0.08 0.01 0.03 0.03 0.01 0.03 -0.07 -0.01 -0.01 16 6 -0.03 -0.01 0.03 0.00 -0.01 -0.05 0.03 -0.05 -0.19 17 1 0.24 0.10 -0.07 0.04 0.07 0.17 -0.08 0.18 0.75 18 6 0.01 0.03 -0.06 0.00 0.01 0.01 -0.01 0.03 0.04 19 1 0.02 -0.13 0.18 0.01 0.00 0.04 0.13 -0.04 0.26 20 1 0.02 -0.01 0.15 0.00 -0.01 -0.02 -0.02 0.13 -0.13 21 6 -0.03 -0.05 0.02 0.01 0.02 0.01 -0.03 -0.02 -0.01 22 1 0.31 0.24 -0.02 -0.16 -0.10 -0.05 0.14 0.10 0.05 23 8 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 24 1 -0.23 -0.08 0.01 -0.29 -0.10 -0.02 -0.02 0.04 0.16 25 1 0.30 -0.03 0.12 -0.26 0.00 0.09 0.08 0.02 -0.11 26 8 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.01 0.00 -0.06 0.01 -0.04 0.01 0.00 0.00 28 1 0.02 0.01 -0.02 0.29 -0.04 0.09 -0.03 -0.02 0.02 29 1 0.00 0.02 0.02 0.22 0.01 0.21 -0.01 0.01 -0.02 30 1 0.04 0.02 0.02 0.16 0.15 0.03 -0.05 -0.01 0.02 31 6 0.00 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 32 1 -0.06 0.05 0.07 0.03 -0.02 -0.04 -0.03 0.03 0.03 33 1 -0.06 0.10 0.01 0.01 -0.07 -0.01 -0.02 0.06 0.01 34 1 -0.01 0.00 0.08 -0.02 -0.01 -0.07 -0.01 0.00 0.06 35 8 -0.02 0.02 -0.01 -0.02 0.02 -0.01 0.00 -0.01 0.00 36 1 0.06 -0.18 -0.15 0.05 -0.16 -0.13 -0.01 0.04 0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.14 0.05 0.03 0.08 0.00 0.05 -0.02 -0.09 0.07 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 44 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1410.3206 1412.3115 1414.6508 Red. masses -- 1.2372 1.3611 1.3059 Frc consts -- 1.4499 1.5996 1.5398 IR Inten -- 30.5201 13.7174 24.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.04 -0.01 0.05 2 6 0.01 -0.01 0.02 0.02 0.00 0.00 -0.04 0.00 0.00 3 1 -0.10 -0.02 -0.09 -0.07 0.00 0.00 0.02 0.00 0.07 4 1 0.04 -0.05 0.01 -0.10 0.00 0.01 0.28 0.04 -0.03 5 6 -0.03 0.00 -0.05 0.00 0.01 0.01 0.00 0.00 -0.03 6 1 0.20 0.06 0.41 0.01 -0.01 -0.09 0.03 0.04 0.22 7 6 0.02 0.00 -0.01 -0.09 -0.02 0.00 -0.01 0.00 0.01 8 1 -0.12 -0.07 -0.01 0.45 0.23 -0.02 0.04 -0.03 -0.08 9 6 -0.02 0.00 0.06 0.03 -0.03 -0.05 -0.02 0.00 0.00 10 1 0.22 -0.06 -0.32 -0.15 0.06 0.37 0.00 0.03 0.06 11 6 0.00 0.01 0.01 0.06 0.02 0.01 0.04 0.01 -0.05 12 6 0.02 0.01 0.00 -0.05 -0.02 -0.01 -0.05 -0.01 0.02 13 1 -0.11 -0.06 0.02 0.19 0.15 0.02 0.21 0.12 -0.03 14 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 15 1 -0.02 -0.01 -0.02 0.04 0.01 0.02 0.04 0.04 0.08 16 6 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.01 0.02 0.03 17 1 -0.01 0.03 0.12 0.06 0.01 -0.09 -0.03 -0.05 -0.14 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 19 1 0.01 -0.02 0.06 -0.02 0.00 -0.03 -0.04 0.05 -0.12 20 1 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.02 -0.08 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 22 1 -0.03 0.00 -0.04 0.00 -0.01 0.02 -0.09 -0.06 0.03 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 24 1 -0.03 -0.04 -0.15 -0.28 -0.13 -0.10 -0.11 0.11 0.49 25 1 -0.07 -0.02 0.15 -0.02 0.00 0.00 -0.10 0.08 -0.37 26 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 27 6 0.08 0.02 0.04 0.09 0.05 0.01 0.01 0.00 0.00 28 1 -0.39 0.06 -0.09 -0.32 -0.03 0.05 -0.03 -0.01 0.01 29 1 -0.21 -0.11 -0.24 -0.13 -0.09 -0.21 -0.02 0.01 -0.03 30 1 -0.22 -0.24 -0.13 -0.30 -0.17 -0.03 -0.04 -0.01 0.02 31 6 0.03 -0.02 0.00 -0.02 0.01 0.01 0.05 -0.04 -0.03 32 1 -0.04 0.11 0.03 0.04 -0.08 -0.06 -0.11 0.21 0.14 33 1 -0.11 0.04 0.02 0.10 -0.07 -0.01 -0.24 0.19 0.03 34 1 -0.13 -0.01 0.00 0.09 -0.01 -0.06 -0.24 0.01 0.16 35 8 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 36 1 0.04 -0.11 -0.10 -0.01 0.04 0.03 -0.02 0.06 0.05 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.01 0.00 0.09 0.01 0.04 0.04 0.03 0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1417.9549 1435.5709 1444.1564 Red. masses -- 1.3605 1.2591 1.4840 Frc consts -- 1.6117 1.5288 1.8235 IR Inten -- 15.6449 5.0754 19.1262 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.09 -0.01 -0.05 2 6 -0.03 0.01 0.00 0.03 0.01 0.03 -0.14 -0.02 0.01 3 1 0.07 0.01 0.05 -0.17 -0.01 -0.20 0.53 -0.03 0.18 4 1 0.14 0.03 -0.01 0.03 -0.19 -0.02 0.31 0.27 0.03 5 6 0.06 -0.02 -0.03 0.00 -0.02 -0.07 0.06 -0.03 -0.04 6 1 -0.17 0.02 0.14 0.09 0.09 0.55 -0.16 0.02 0.15 7 6 0.02 -0.01 -0.01 0.00 0.04 0.07 -0.01 0.01 0.02 8 1 -0.09 0.00 0.08 -0.03 -0.28 -0.41 0.07 -0.03 -0.10 9 6 -0.03 0.01 0.04 0.01 -0.02 -0.05 0.02 -0.01 -0.02 10 1 0.17 -0.03 -0.24 -0.11 0.07 0.29 -0.05 0.00 0.09 11 6 0.02 0.01 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 12 6 -0.02 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 0.06 0.03 -0.02 0.02 0.02 0.01 -0.03 -0.02 0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.05 -0.01 0.00 -0.01 0.00 -0.02 -0.03 16 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.04 18 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.02 0.00 0.01 20 1 -0.01 0.02 -0.04 0.00 -0.02 0.01 -0.01 0.01 0.05 21 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 22 1 -0.04 -0.03 0.00 0.02 0.01 0.00 -0.12 -0.06 -0.08 23 8 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 24 1 -0.03 0.09 0.32 -0.03 -0.04 -0.08 -0.01 -0.08 -0.24 25 1 0.01 0.03 -0.23 0.11 -0.02 0.00 -0.40 -0.01 0.36 26 8 0.00 0.01 0.00 -0.01 0.03 -0.02 -0.01 0.01 0.00 27 6 0.01 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 -0.01 28 1 -0.09 0.03 -0.03 0.13 -0.07 0.05 0.02 -0.04 0.04 29 1 -0.04 -0.05 -0.05 0.00 0.14 0.04 -0.01 0.03 -0.01 30 1 -0.03 -0.07 -0.07 0.02 0.13 0.18 -0.02 0.04 0.07 31 6 -0.10 0.05 0.07 -0.02 0.00 0.04 -0.01 0.00 0.01 32 1 0.14 -0.23 -0.30 0.01 0.04 -0.13 0.00 -0.01 -0.01 33 1 0.40 -0.24 -0.02 0.10 -0.12 0.01 0.01 0.04 0.01 34 1 0.34 -0.05 -0.29 0.01 -0.04 -0.20 0.03 0.00 0.02 35 8 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 36 1 0.01 -0.02 -0.03 -0.02 0.07 0.06 0.00 -0.01 -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 0.01 0.01 0.02 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1454.5590 1463.3014 1482.8028 Red. masses -- 1.6629 1.1329 1.1015 Frc consts -- 2.0728 1.4293 1.4270 IR Inten -- 9.4122 6.3191 17.1767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.05 -0.05 -0.06 0.00 0.00 0.00 3 1 -0.03 0.00 -0.04 -0.19 0.04 0.66 0.00 0.00 0.01 4 1 0.03 -0.05 -0.01 -0.07 0.63 0.11 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 6 1 0.00 0.02 0.08 0.07 0.02 0.13 0.01 0.00 0.01 7 6 -0.07 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.26 0.06 -0.13 -0.01 -0.04 -0.05 -0.01 0.00 0.00 9 6 0.17 0.04 0.05 0.01 0.00 0.00 0.01 0.01 0.00 10 1 -0.59 -0.27 -0.20 -0.03 -0.01 0.01 0.00 -0.01 -0.03 11 6 -0.11 -0.05 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.01 12 6 0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.08 13 1 -0.01 -0.07 -0.07 0.00 0.00 0.01 -0.20 0.30 0.60 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 16 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 17 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.08 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.03 -0.01 -0.02 20 1 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.02 -0.01 21 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.02 0.04 0.02 0.01 -0.01 0.00 -0.01 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.36 0.16 0.19 0.02 0.01 0.01 0.07 0.04 0.04 25 1 0.01 0.01 -0.09 0.15 -0.04 0.01 0.00 0.00 -0.01 26 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 -0.02 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 29 1 -0.04 0.03 -0.04 -0.01 0.02 0.00 0.01 -0.02 0.01 30 1 -0.08 0.00 0.05 -0.01 0.01 0.02 0.02 0.00 -0.02 31 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.02 -0.03 -0.04 0.09 0.03 0.02 0.00 -0.07 33 1 0.03 0.00 0.00 -0.02 -0.14 -0.01 0.06 0.08 0.00 34 1 0.00 -0.01 -0.02 -0.06 -0.03 -0.15 -0.01 0.01 0.06 35 8 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.09 -0.28 -0.24 0.00 -0.01 -0.01 0.00 -0.01 -0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.06 0.04 -0.07 0.00 -0.01 0.01 0.25 -0.42 0.47 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 43 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 -- 1483.2301 1492.5017 1492.8090 Red. masses -- 1.0540 1.1209 1.0571 Frc consts -- 1.3662 1.4711 1.3879 IR Inten -- 7.5667 2.1694 2.5739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 1 -0.02 0.01 0.09 0.00 0.00 0.00 -0.03 0.00 0.02 4 1 -0.05 0.09 0.02 0.00 0.00 0.00 0.01 0.02 0.00 5 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.10 -0.03 0.04 0.00 0.00 -0.01 0.02 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 8 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.04 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.08 0.00 -0.06 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.04 -0.08 0.00 0.00 0.00 -0.01 0.01 0.02 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 0.01 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 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.11 0.04 0.01 -0.02 -0.01 0.00 20 1 0.00 -0.01 0.00 -0.02 0.09 0.06 0.00 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 0.00 0.03 -0.03 -0.01 28 1 0.00 -0.03 0.04 -0.07 0.00 0.00 0.31 0.04 -0.05 29 1 -0.01 -0.01 -0.02 0.06 -0.11 0.03 -0.27 0.53 -0.09 30 1 0.00 0.03 0.04 0.10 0.00 -0.08 -0.45 -0.01 0.34 31 6 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 32 1 0.13 0.01 -0.49 -0.01 0.07 -0.04 0.04 -0.22 0.11 33 1 0.42 0.54 0.03 0.04 -0.02 0.00 -0.11 0.08 0.01 34 1 -0.08 0.07 0.45 -0.07 -0.01 -0.04 0.21 0.03 0.13 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 -0.02 -0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.05 -0.06 0.00 0.00 0.00 0.01 -0.01 0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.04 -0.05 -0.07 0.01 -0.01 -0.02 42 1 0.00 0.00 0.00 -0.11 0.11 0.33 -0.02 0.02 0.07 43 1 0.00 0.00 0.00 -0.03 0.19 0.57 -0.01 0.04 0.14 44 1 0.00 0.00 0.00 -0.48 0.38 0.18 -0.12 0.08 0.04 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1495.0587 1496.5654 1497.6977 Red. masses -- 1.0521 1.0755 1.0759 Frc consts -- 1.3855 1.4193 1.4219 IR Inten -- 22.6272 13.0127 12.8964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 1 -0.05 0.00 0.03 0.02 0.00 -0.02 -0.09 0.01 0.05 4 1 0.03 0.03 0.00 -0.04 -0.03 -0.01 0.03 0.05 0.01 5 6 -0.01 0.01 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.03 6 1 0.02 0.02 0.07 -0.02 -0.02 -0.11 0.05 0.03 0.11 7 6 0.02 0.02 -0.02 0.02 0.00 -0.03 -0.01 0.00 0.02 8 1 -0.09 -0.02 0.00 -0.06 0.04 0.09 0.03 -0.03 -0.06 9 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 10 1 -0.01 -0.01 -0.01 0.04 -0.01 -0.05 -0.03 0.00 0.03 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 -0.01 0.01 0.02 0.00 0.01 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 0.00 0.00 0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 1 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 18 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 -0.03 -0.04 -0.02 19 1 -0.11 -0.04 -0.01 0.32 0.13 0.03 0.39 0.15 0.04 20 1 0.02 -0.10 -0.06 -0.05 0.28 0.17 -0.06 0.33 0.21 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 1 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.02 0.00 -0.02 26 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.02 -0.03 0.01 0.01 -0.02 -0.01 0.00 0.01 28 1 -0.14 -0.34 0.43 0.05 -0.23 0.31 -0.04 0.09 -0.12 29 1 -0.08 -0.37 -0.21 -0.19 -0.03 -0.20 0.10 -0.02 0.09 30 1 0.15 0.26 0.22 -0.10 0.18 0.32 0.08 -0.07 -0.16 31 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.02 32 1 0.06 -0.30 0.18 -0.06 0.28 -0.12 0.07 -0.30 0.13 33 1 -0.19 0.08 0.01 0.13 -0.12 -0.02 -0.15 0.12 0.02 34 1 0.31 0.03 0.15 -0.28 -0.03 -0.17 0.30 0.03 0.17 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 -0.02 0.01 -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 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 42 1 0.02 -0.01 -0.02 -0.09 0.05 0.11 -0.18 0.08 0.18 43 1 0.00 -0.02 0.07 0.01 0.11 -0.18 0.00 0.22 -0.25 44 1 -0.07 -0.01 0.01 0.18 0.09 -0.03 0.25 0.15 -0.03 45 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.02 0.02 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1500.8087 1515.1505 3023.4576 Red. masses -- 1.0701 1.0382 1.0334 Frc consts -- 1.4201 1.4043 5.5659 IR Inten -- 11.3009 10.9094 68.8903 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 0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 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 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 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 0.00 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 -0.01 0.01 0.01 -0.01 0.01 0.01 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 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.00 18 6 0.03 0.03 0.01 0.01 0.02 0.01 0.00 0.00 0.00 19 1 -0.35 -0.16 -0.02 -0.17 -0.08 0.00 0.00 0.00 0.00 20 1 0.06 -0.30 -0.19 0.03 -0.15 -0.09 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 -0.02 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 33 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.04 0.00 -0.02 -0.01 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 0.00 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 8 0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 41 6 0.02 -0.06 0.01 -0.03 -0.02 -0.02 0.00 -0.03 -0.04 42 1 -0.50 0.15 0.13 0.35 0.02 0.52 0.17 0.58 -0.16 43 1 -0.01 0.58 -0.20 0.03 -0.33 -0.22 -0.36 -0.03 -0.03 44 1 0.20 0.09 -0.03 0.27 0.54 0.03 0.18 -0.15 0.65 45 1 0.01 -0.02 -0.01 -0.02 0.08 0.08 0.01 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3031.1985 3038.4761 3057.2251 Red. masses -- 1.0847 1.0833 1.0370 Frc consts -- 5.8721 5.8925 5.7105 IR Inten -- 9.0061 73.6573 21.2847 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.08 0.01 0.00 -0.08 0.01 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 -0.06 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 6 1 0.06 0.74 -0.13 0.05 0.62 -0.11 0.00 0.00 0.00 7 6 -0.02 0.04 -0.03 0.02 -0.05 0.03 0.00 0.00 0.00 8 1 0.23 -0.48 0.32 -0.28 0.58 -0.38 -0.01 0.02 -0.01 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.11 -0.03 0.04 -0.14 0.05 0.01 -0.02 0.01 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 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 25 1 0.00 0.02 0.00 0.00 -0.02 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 0.01 0.00 0.05 0.00 0.02 28 1 0.00 0.01 0.01 0.01 -0.02 -0.01 0.05 -0.38 -0.28 29 1 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.32 -0.12 0.38 30 1 -0.02 0.04 -0.03 0.02 -0.05 0.03 -0.26 0.54 -0.37 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.06 0.03 0.02 33 1 0.00 0.00 0.02 0.01 0.00 0.03 -0.01 0.01 -0.07 34 1 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 -0.08 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3058.0958 3065.8543 3079.3028 Red. masses -- 1.0359 1.0862 1.0643 Frc consts -- 5.7076 6.0156 5.9462 IR Inten -- 24.6187 17.5653 2.7908 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.03 3 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.04 0.85 -0.09 4 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.05 -0.11 0.48 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.09 -0.02 7 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 -0.07 0.15 -0.10 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.07 0.03 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.26 0.89 -0.30 0.00 0.00 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 0.00 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 0.01 -0.02 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 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 0.00 0.03 -0.11 0.03 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.05 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 29 1 -0.04 -0.02 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 -0.03 0.07 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 31 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.45 -0.19 -0.15 0.00 0.00 0.00 -0.03 -0.01 -0.01 33 1 0.06 -0.07 0.54 0.00 0.00 0.00 0.00 0.00 0.02 34 1 0.03 0.63 -0.14 0.00 -0.01 0.00 0.00 0.01 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 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3086.9981 3099.3886 3115.7634 Red. masses -- 1.1058 1.0696 1.0636 Frc consts -- 6.2088 6.0536 6.0834 IR Inten -- 65.3687 2.0009 4.9989 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 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 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 0.01 -0.03 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 -0.04 0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.44 0.68 -0.43 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 -0.02 -0.03 0.02 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 -0.02 0.00 0.01 -0.02 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.04 19 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.36 0.65 0.43 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.50 0.05 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -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 0.00 0.07 -0.21 0.06 0.00 0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 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 0.00 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 0.12 -0.21 -0.21 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.22 0.67 -0.17 0.00 0.00 0.00 0.00 -0.01 0.00 43 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.20 0.13 -0.64 0.00 0.00 0.00 0.00 0.00 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3117.7362 3135.8574 3137.3303 Red. masses -- 1.0854 1.1000 1.1018 Frc consts -- 6.2161 6.3730 6.3898 IR Inten -- 11.0907 19.9751 38.1208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.18 0.02 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.04 -0.08 0.37 0.00 0.00 -0.01 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 0.04 -0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 -0.04 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.11 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.03 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.15 -0.09 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 -0.01 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 0.01 -0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 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 -0.01 0.01 0.00 0.03 -0.04 -0.02 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.30 0.88 -0.24 0.00 0.01 0.00 0.00 -0.01 0.00 25 1 0.00 -0.02 -0.01 0.05 0.33 0.05 -0.01 -0.06 -0.01 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 0.01 0.00 -0.01 -0.07 0.05 28 1 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.25 0.20 29 1 0.00 0.00 0.00 -0.03 -0.01 0.04 0.42 0.13 -0.47 30 1 0.00 0.00 0.00 0.02 -0.04 0.03 -0.26 0.51 -0.35 31 6 0.00 0.00 0.00 -0.01 -0.06 0.05 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.17 0.06 0.07 0.03 0.01 0.01 33 1 0.00 0.00 0.00 -0.05 0.06 -0.53 -0.01 0.01 -0.08 34 1 0.00 0.00 0.00 0.02 0.59 -0.12 0.00 0.09 -0.02 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 0.05 -0.09 -0.09 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3139.1332 3143.2527 3147.2300 Red. masses -- 1.0935 1.1026 1.0977 Frc consts -- 6.3490 6.4181 6.4058 IR Inten -- 3.6262 9.0942 15.4259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.01 0.05 0.01 2 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.04 -0.05 3 1 -0.01 -0.17 0.01 0.00 0.00 0.00 -0.02 -0.38 0.03 4 1 0.04 -0.09 0.40 0.00 0.00 -0.01 0.06 -0.12 0.58 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 -0.06 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 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 0.00 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 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 20 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 1 0.07 -0.09 -0.04 0.00 0.00 0.00 -0.07 0.09 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 0.10 0.69 0.11 0.00 0.01 0.00 -0.07 -0.54 -0.09 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.05 0.02 -0.05 0.00 0.00 0.00 -0.01 0.00 0.01 30 1 -0.03 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.03 0.02 0.01 32 1 -0.15 -0.06 -0.06 0.00 0.00 0.00 -0.31 -0.12 -0.10 33 1 0.03 -0.03 0.29 0.00 0.00 0.00 -0.01 0.02 -0.11 34 1 -0.01 -0.37 0.07 0.00 0.00 0.00 0.00 -0.16 0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.09 -0.02 -0.02 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.06 0.24 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.93 0.07 0.08 0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.05 -0.06 0.22 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3148.2241 3152.4655 3168.6733 Red. masses -- 1.1026 1.1024 1.0876 Frc consts -- 6.4386 6.4551 6.4341 IR Inten -- 25.7388 22.2811 1.0112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.16 0.01 0.00 0.01 0.00 0.00 0.02 0.00 4 1 0.03 -0.06 0.28 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.01 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 -0.01 0.00 -0.01 0.01 -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 0.00 0.01 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 0.00 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 -0.01 -0.01 0.01 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 -0.01 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.08 -0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.04 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -0.02 22 1 -0.02 0.03 0.01 0.00 0.00 0.00 -0.56 0.66 0.27 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 -0.02 -0.18 -0.03 0.00 0.01 0.00 0.02 0.17 0.03 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 0.04 -0.05 -0.07 0.00 0.00 0.00 28 1 0.00 0.02 0.02 -0.07 0.65 0.48 0.00 0.00 0.00 29 1 -0.01 -0.01 0.02 -0.35 -0.14 0.41 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.05 0.11 -0.09 0.00 0.00 0.00 31 6 -0.06 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.65 0.27 0.21 -0.02 -0.01 -0.01 0.00 0.00 0.00 33 1 0.04 -0.07 0.53 0.00 0.00 -0.02 0.00 0.00 0.00 34 1 -0.01 0.12 -0.04 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3183.7154 3191.8467 3195.5508 Red. masses -- 1.1022 1.0990 1.0874 Frc consts -- 6.5821 6.5970 6.5421 IR Inten -- 2.9658 1.0437 44.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 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 0.04 -0.07 -0.04 0.01 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.15 0.23 -0.16 -0.02 0.03 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 15 1 -0.02 -0.03 0.02 0.02 0.04 -0.02 -0.24 -0.37 0.22 16 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.06 0.02 17 1 -0.08 0.15 -0.04 0.06 -0.12 0.04 -0.37 0.72 -0.21 18 6 -0.08 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.19 -0.36 -0.24 0.00 -0.01 -0.01 -0.04 0.08 0.05 20 1 0.77 0.10 -0.02 0.01 0.00 0.00 -0.13 -0.02 0.00 21 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.22 -0.26 -0.10 0.00 0.00 0.00 -0.02 0.03 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 -0.02 0.06 -0.02 0.00 0.01 0.00 25 1 -0.01 -0.06 -0.01 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 0.00 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 0.01 0.01 -0.33 0.60 0.63 -0.05 0.09 0.09 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3203.9364 3916.4506 3920.7014 Red. masses -- 1.0879 1.0666 1.0668 Frc consts -- 6.5797 9.6395 9.6618 IR Inten -- 23.0040 74.3956 129.9043 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 0.00 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 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 0.64 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.22 0.42 -0.12 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 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 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 -0.01 0.01 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 0.00 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 -0.05 0.01 -0.04 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.72 -0.21 0.65 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 0.01 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 8 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.99 0.02 0.08 0.00 0.00 0.00 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 9 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 8 and mass 15.99491 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 5 and mass 11.00931 Atom 47 has atomic number 9 and mass 18.99840 Atom 48 has atomic number 9 and mass 18.99840 Atom 49 has atomic number 9 and mass 18.99840 Atom 50 has atomic number 9 and mass 18.99840 Molecular mass: 458.06539 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.97969 0.20030 0.00975 Y -0.20054 0.97865 0.04500 Z -0.00053 -0.04604 0.99894 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00834 0.00657 0.00588 Rotational constants (GHZ): 0.17386 0.13694 0.12253 Zero-point vibrational energy 1061636.6 (Joules/Mol) 253.73723 (Kcal/Mol) Warning -- explicit consideration of 47 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.31 41.38 50.93 51.52 62.43 (Kelvin) 67.75 76.43 84.31 100.61 102.20 110.93 120.80 138.90 142.56 159.51 161.78 180.25 219.35 240.12 249.99 284.68 302.47 318.19 340.25 366.18 378.23 387.24 432.55 448.67 478.41 491.83 496.66 504.73 522.90 533.76 591.56 628.75 637.41 706.96 718.79 734.60 737.73 738.90 752.47 809.93 820.45 846.99 925.63 944.05 1054.65 1095.50 1115.01 1155.27 1231.85 1271.80 1294.04 1304.90 1337.85 1351.75 1362.52 1396.00 1419.05 1436.55 1452.22 1457.83 1479.87 1491.61 1515.65 1523.31 1526.12 1546.54 1564.97 1582.67 1598.75 1602.80 1611.60 1628.06 1663.70 1675.96 1685.57 1696.29 1708.16 1709.30 1744.49 1769.96 1787.20 1830.90 1838.50 1855.81 1883.79 1893.28 1897.47 1923.98 1940.48 1949.76 1957.98 1976.21 1984.43 1986.07 2001.97 2005.72 2021.01 2029.13 2032.00 2035.36 2040.12 2065.46 2077.82 2092.78 2105.36 2133.42 2134.03 2147.37 2147.82 2151.05 2153.22 2154.85 2159.33 2179.96 4350.08 4361.21 4371.68 4398.66 4399.91 4411.08 4430.42 4441.50 4459.32 4482.88 4485.72 4511.79 4513.91 4516.51 4522.43 4528.16 4529.59 4535.69 4559.01 4580.65 4592.35 4597.68 4609.74 5634.89 5641.01 Zero-point correction= 0.404356 (Hartree/Particle) Thermal correction to Energy= 0.433741 Thermal correction to Enthalpy= 0.434685 Thermal correction to Gibbs Free Energy= 0.340293 Sum of electronic and zero-point Energies= -4308.068319 Sum of electronic and thermal Energies= -4308.038934 Sum of electronic and thermal Enthalpies= -4308.037990 Sum of electronic and thermal Free Energies= -4308.132382 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 272.176 104.140 198.665 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.254 Rotational 0.889 2.981 35.953 Vibrational 270.399 98.178 118.458 Vibration 1 0.593 1.986 6.812 Vibration 2 0.593 1.984 5.913 Vibration 3 0.594 1.982 5.501 Vibration 4 0.594 1.982 5.478 Vibration 5 0.595 1.980 5.098 Vibration 6 0.595 1.979 4.936 Vibration 7 0.596 1.976 4.698 Vibration 8 0.596 1.974 4.504 Vibration 9 0.598 1.968 4.155 Vibration 10 0.598 1.968 4.125 Vibration 11 0.599 1.964 3.963 Vibration 12 0.601 1.960 3.796 Vibration 13 0.603 1.952 3.523 Vibration 14 0.604 1.950 3.472 Vibration 15 0.607 1.940 3.254 Vibration 16 0.607 1.939 3.226 Vibration 17 0.610 1.928 3.017 Vibration 18 0.619 1.900 2.641 Vibration 19 0.624 1.883 2.470 Vibration 20 0.627 1.875 2.394 Vibration 21 0.637 1.843 2.153 Vibration 22 0.642 1.825 2.042 Vibration 23 0.648 1.809 1.950 Vibration 24 0.655 1.785 1.829 Vibration 25 0.665 1.755 1.699 Vibration 26 0.670 1.741 1.643 Vibration 27 0.674 1.730 1.602 Vibration 28 0.693 1.672 1.413 Vibration 29 0.700 1.651 1.353 Vibration 30 0.714 1.611 1.248 Vibration 31 0.721 1.592 1.204 Vibration 32 0.724 1.585 1.188 Vibration 33 0.728 1.574 1.163 Vibration 34 0.737 1.548 1.107 Vibration 35 0.743 1.532 1.076 Vibration 36 0.775 1.446 0.923 Vibration 37 0.797 1.390 0.836 Vibration 38 0.803 1.376 0.817 Vibration 39 0.847 1.269 0.680 Vibration 40 0.855 1.251 0.659 Vibration 41 0.866 1.227 0.632 Vibration 42 0.868 1.222 0.627 Vibration 43 0.869 1.220 0.625 Vibration 44 0.878 1.199 0.603 Vibration 45 0.919 1.111 0.518 Vibration 46 0.926 1.096 0.504 Vibration 47 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.299589-156 -156.523473 -360.408617 Total V=0 0.293080D+30 29.466986 67.850243 Vib (Bot) 0.483853-172 -172.315287 -396.770610 Vib (Bot) 1 0.113288D+02 1.054183 2.427346 Vib (Bot) 2 0.719897D+01 0.857270 1.973937 Vib (Bot) 3 0.584725D+01 0.766952 1.765971 Vib (Bot) 4 0.577995D+01 0.761924 1.754395 Vib (Bot) 5 0.476728D+01 0.678271 1.561777 Vib (Bot) 6 0.439146D+01 0.642609 1.479661 Vib (Bot) 7 0.389015D+01 0.589966 1.358448 Vib (Bot) 8 0.352451D+01 0.547099 1.259742 Vib (Bot) 9 0.294942D+01 0.469737 1.081608 Vib (Bot) 10 0.290320D+01 0.462877 1.065815 Vib (Bot) 11 0.267227D+01 0.426880 0.982927 Vib (Bot) 12 0.245131D+01 0.389399 0.896624 Vib (Bot) 13 0.212715D+01 0.327798 0.754783 Vib (Bot) 14 0.207168D+01 0.316322 0.728359 Vib (Bot) 15 0.184702D+01 0.266471 0.613571 Vib (Bot) 16 0.182049D+01 0.260187 0.599103 Vib (Bot) 17 0.162913D+01 0.211955 0.488045 Vib (Bot) 18 0.132906D+01 0.123545 0.284473 Vib (Bot) 19 0.120872D+01 0.082324 0.189559 Vib (Bot) 20 0.115840D+01 0.063859 0.147042 Vib (Bot) 21 0.100855D+01 0.003699 0.008518 Vib (Bot) 22 0.944681D+00 -0.024715 -0.056908 Vib (Bot) 23 0.893990D+00 -0.048667 -0.112061 Vib (Bot) 24 0.830457D+00 -0.080683 -0.185779 Vib (Bot) 25 0.765202D+00 -0.116224 -0.267616 Vib (Bot) 26 0.737799D+00 -0.132062 -0.304084 Vib (Bot) 27 0.718362D+00 -0.143657 -0.330782 Vib (Bot) 28 0.632354D+00 -0.199040 -0.458307 Vib (Bot) 29 0.605718D+00 -0.217730 -0.501341 Vib (Bot) 30 0.561055D+00 -0.250994 -0.577936 Vib (Bot) 31 0.542567D+00 -0.265546 -0.611443 Vib (Bot) 32 0.536130D+00 -0.270730 -0.623378 Vib (Bot) 33 0.525655D+00 -0.279300 -0.643111 Vib (Bot) 34 0.503179D+00 -0.298278 -0.686810 Vib (Bot) 35 0.490424D+00 -0.309428 -0.712484 Vib (Bot) 36 0.429930D+00 -0.366602 -0.844132 Vib (Bot) 37 0.396528D+00 -0.401726 -0.925008 Vib (Bot) 38 0.389269D+00 -0.409750 -0.943484 Vib (Bot) 39 0.337040D+00 -0.472318 -1.087552 Vib (Bot) 40 0.329103D+00 -0.482667 -1.111383 Vib (Bot) 41 0.318865D+00 -0.496393 -1.142987 Vib (Bot) 42 0.316892D+00 -0.499089 -1.149195 Vib (Bot) 43 0.316157D+00 -0.500097 -1.151517 Vib (Bot) 44 0.307786D+00 -0.511751 -1.178350 Vib (Bot) 45 0.275307D+00 -0.560182 -1.289867 Vib (Bot) 46 0.269833D+00 -0.568906 -1.309954 Vib (Bot) 47 0.256593D+00 -0.590756 -1.360265 Vib (V=0) 0.473340D+14 13.675173 31.488249 Vib (V=0) 1 0.118398D+02 1.073344 2.471467 Vib (V=0) 2 0.771631D+01 0.887410 2.043336 Vib (V=0) 3 0.636859D+01 0.804043 1.851378 Vib (V=0) 4 0.630153D+01 0.799446 1.840793 Vib (V=0) 5 0.529343D+01 0.723737 1.666467 Vib (V=0) 6 0.491983D+01 0.691950 1.593274 Vib (V=0) 7 0.442215D+01 0.645633 1.486626 Vib (V=0) 8 0.405980D+01 0.608505 1.401134 Vib (V=0) 9 0.349150D+01 0.543012 1.250332 Vib (V=0) 10 0.344594D+01 0.537308 1.237198 Vib (V=0) 11 0.321864D+01 0.507672 1.168959 Vib (V=0) 12 0.300179D+01 0.477380 1.099208 Vib (V=0) 13 0.268512D+01 0.428964 0.987727 Vib (V=0) 14 0.263116D+01 0.420147 0.967425 Vib (V=0) 15 0.241350D+01 0.382647 0.881077 Vib (V=0) 16 0.238790D+01 0.378016 0.870415 Vib (V=0) 17 0.220413D+01 0.343237 0.790333 Vib (V=0) 18 0.192000D+01 0.283301 0.652326 Vib (V=0) 19 0.180805D+01 0.257210 0.592249 Vib (V=0) 20 0.176170D+01 0.245933 0.566281 Vib (V=0) 21 0.162569D+01 0.211038 0.485934 Vib (V=0) 22 0.156884D+01 0.195579 0.450337 Vib (V=0) 23 0.152431D+01 0.183074 0.421544 Vib (V=0) 24 0.146936D+01 0.167128 0.384827 Vib (V=0) 25 0.141408D+01 0.150473 0.346476 Vib (V=0) 26 0.139126D+01 0.143409 0.330211 Vib (V=0) 27 0.137524D+01 0.138378 0.318628 Vib (V=0) 28 0.130615D+01 0.115992 0.267081 Vib (V=0) 29 0.128543D+01 0.109047 0.251090 Vib (V=0) 30 0.125152D+01 0.097438 0.224359 Vib (V=0) 31 0.123782D+01 0.092658 0.213352 Vib (V=0) 32 0.123310D+01 0.090998 0.209531 Vib (V=0) 33 0.122547D+01 0.088304 0.203328 Vib (V=0) 34 0.120936D+01 0.082555 0.190090 Vib (V=0) 35 0.120037D+01 0.079315 0.182629 Vib (V=0) 36 0.115942D+01 0.064242 0.147923 Vib (V=0) 37 0.113815D+01 0.056199 0.129404 Vib (V=0) 38 0.113366D+01 0.054485 0.125455 Vib (V=0) 39 0.110299D+01 0.042571 0.098024 Vib (V=0) 40 0.109859D+01 0.040835 0.094027 Vib (V=0) 41 0.109302D+01 0.038629 0.088946 Vib (V=0) 42 0.109196D+01 0.038208 0.087977 Vib (V=0) 43 0.109157D+01 0.038052 0.087617 Vib (V=0) 44 0.108714D+01 0.036285 0.083550 Vib (V=0) 45 0.107078D+01 0.029702 0.068391 Vib (V=0) 46 0.106816D+01 0.028638 0.065941 Vib (V=0) 47 0.106200D+01 0.026123 0.060150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.385342D+09 8.585846 19.769642 Rotational 0.160682D+08 7.205967 16.592352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002151 0.000002129 -0.000002085 2 6 -0.000001379 -0.000000413 0.000002671 3 1 0.000003856 -0.000008147 0.000003661 4 1 0.000000129 -0.000003511 -0.000002957 5 6 -0.000001608 -0.000000779 0.000006718 6 1 -0.000003065 0.000006482 -0.000000479 7 6 0.000009326 0.000009372 0.000004852 8 1 0.000010041 -0.000012437 0.000011368 9 6 0.000000548 0.000004283 -0.000006526 10 1 -0.000002603 -0.000004449 -0.000002731 11 6 0.000001463 0.000002256 -0.000006182 12 6 -0.000007002 0.000000982 0.000000532 13 1 -0.000006041 0.000009713 -0.000001971 14 6 -0.000001938 0.000003781 0.000002128 15 1 -0.000008613 -0.000001695 0.000000673 16 6 -0.000005145 0.000000823 -0.000001431 17 1 0.000009187 0.000004815 0.000004605 18 6 -0.000005646 -0.000012073 0.000003010 19 1 0.000000647 0.000009595 0.000000510 20 1 0.000011680 0.000001942 -0.000003046 21 6 0.000004088 -0.000005591 -0.000004024 22 1 0.000002853 -0.000003886 -0.000007371 23 8 0.000001159 -0.000002711 -0.000003183 24 1 0.000002412 0.000001438 -0.000004437 25 1 -0.000001006 -0.000004316 -0.000005383 26 8 -0.000000934 0.000006493 0.000000495 27 6 -0.000006773 -0.000012092 0.000004960 28 1 -0.000001608 -0.000009755 -0.000001246 29 1 -0.000004114 -0.000006429 0.000008129 30 1 -0.000010904 0.000016431 -0.000008238 31 6 0.000006690 0.000006560 -0.000001484 32 1 0.000002642 0.000005225 0.000000612 33 1 0.000003390 0.000003373 0.000004606 34 1 0.000005919 0.000001263 -0.000001140 35 8 0.000065586 -0.000015987 0.000059549 36 1 -0.000069036 0.000019360 -0.000053883 37 17 0.000007502 -0.000009869 -0.000008571 38 1 -0.000002685 0.000003930 -0.000006650 39 35 -0.000006981 0.000004080 -0.000007547 40 8 0.000065555 -0.000022947 0.000019662 41 6 -0.000121860 0.000229664 0.000085793 42 1 -0.000160080 -0.000365665 0.000138051 43 1 0.000362489 0.000045062 0.000058660 44 1 -0.000076769 0.000091468 -0.000273219 45 1 -0.000051618 0.000020672 -0.000030373 46 5 0.000008519 -0.000000512 0.000020859 47 9 0.000022674 -0.000049769 -0.000041577 48 9 -0.000075402 -0.000008119 0.000019496 49 9 0.000022541 0.000041432 0.000001524 50 9 0.000004061 0.000008528 0.000022609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365665 RMS 0.000059010 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 --- 0.00011 0.00014 0.00023 0.00035 0.00059 Eigenvalues --- 0.00078 0.00092 0.00101 0.00104 0.00135 Eigenvalues --- 0.00169 0.00187 0.00210 0.00226 0.00237 Eigenvalues --- 0.00272 0.00284 0.00346 0.00399 0.00426 Eigenvalues --- 0.00441 0.00523 0.00646 0.00780 0.01041 Eigenvalues --- 0.01221 0.01417 0.01573 0.01718 0.01842 Eigenvalues --- 0.01989 0.02175 0.02540 0.02632 0.02780 Eigenvalues --- 0.03284 0.03416 0.03942 0.04074 0.04215 Eigenvalues --- 0.04833 0.04851 0.04974 0.05072 0.05275 Eigenvalues --- 0.05421 0.05462 0.05640 0.05753 0.06048 Eigenvalues --- 0.06069 0.06176 0.06253 0.06317 0.06523 Eigenvalues --- 0.06660 0.06854 0.07230 0.07683 0.08095 Eigenvalues --- 0.08566 0.08795 0.08872 0.09326 0.09540 Eigenvalues --- 0.09834 0.09902 0.10658 0.10874 0.11297 Eigenvalues --- 0.11551 0.12141 0.13050 0.13183 0.13360 Eigenvalues --- 0.13671 0.13904 0.14315 0.15160 0.15563 Eigenvalues --- 0.16088 0.16883 0.17582 0.17815 0.17890 Eigenvalues --- 0.18275 0.18783 0.19166 0.19401 0.20040 Eigenvalues --- 0.21388 0.24208 0.25047 0.26331 0.27130 Eigenvalues --- 0.29205 0.30883 0.31990 0.34466 0.36276 Eigenvalues --- 0.38376 0.39198 0.41553 0.41893 0.44461 Eigenvalues --- 0.47159 0.49044 0.50053 0.50408 0.52069 Eigenvalues --- 0.52913 0.54097 0.54291 0.56448 0.60757 Eigenvalues --- 0.65168 0.67395 0.67686 0.68806 0.73503 Eigenvalues --- 0.74141 0.74601 0.75233 0.76967 0.79893 Eigenvalues --- 0.80728 0.81076 0.82396 0.83941 0.84394 Eigenvalues --- 0.84953 0.86161 0.86906 0.87113 0.87269 Eigenvalues --- 0.87860 0.89378 0.90420 0.92638 0.94270 Eigenvalues --- 0.96494 0.99078 1.15716 1.16446 Angle between quadratic step and forces= 86.73 degrees. Linear search not attempted -- first point. TrRot= -0.000398 -0.000166 -0.000839 -1.077336 0.000314 1.077422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.24505 0.00000 0.00000 -0.00240 -0.00222 -0.24727 Y1 -2.22320 0.00000 0.00000 -0.00016 -0.00107 -2.22427 Z1 2.60845 0.00000 0.00000 -0.00402 -0.00544 2.60302 X2 -2.43577 0.00000 0.00000 0.00033 0.00061 -2.43517 Y2 -1.01895 0.00000 0.00000 0.00636 0.00488 -1.01407 Z2 3.97695 0.00000 0.00000 -0.00530 -0.00605 3.97090 X3 -2.32557 0.00000 0.00000 0.00658 0.00665 -2.31892 Y3 1.03146 -0.00001 0.00000 0.00588 0.00447 1.03593 Z3 3.77615 0.00000 0.00000 -0.00681 -0.00702 3.76913 X4 -2.23556 0.00000 0.00000 -0.00164 -0.00103 -2.23658 Y4 -1.46322 0.00000 0.00000 0.00743 0.00542 -1.45780 Z4 5.97719 0.00000 0.00000 -0.00487 -0.00578 5.97141 X5 -5.01945 0.00000 0.00000 -0.00295 -0.00272 -5.02218 Y5 -1.95576 0.00000 0.00000 0.01418 0.01272 -1.94304 Z5 3.10051 0.00001 0.00000 -0.00480 -0.00543 3.09508 X6 -5.15729 0.00000 0.00000 -0.01392 -0.01346 -5.17075 Y6 -3.98487 0.00001 0.00000 0.01694 0.01536 -3.96951 Z6 3.48453 0.00000 0.00000 0.00566 0.00449 3.48902 X7 -4.98336 0.00001 0.00000 0.00459 0.00433 -4.97903 Y7 -3.59888 0.00001 0.00000 -0.00586 -0.00612 -3.60500 Z7 -1.19427 0.00000 0.00000 0.00318 0.00209 -1.19219 X8 -4.21875 0.00001 0.00000 0.00831 0.00834 -4.21041 Y8 -5.22974 -0.00001 0.00000 0.00071 0.00022 -5.22951 Z8 -0.17423 0.00001 0.00000 0.01089 0.00923 -0.16501 X9 -3.06764 0.00000 0.00000 0.00178 0.00115 -3.06649 Y9 -2.73964 0.00000 0.00000 -0.01119 -0.01074 -2.75037 Z9 -3.19399 -0.00001 0.00000 -0.00192 -0.00306 -3.19705 X10 -3.60773 0.00000 0.00000 -0.00228 -0.00318 -3.61090 Y10 -0.83728 0.00000 0.00000 -0.01469 -0.01411 -0.85139 Z10 -3.79687 0.00000 0.00000 -0.00922 -0.00976 -3.80663 X11 -0.33580 0.00000 0.00000 0.00217 0.00166 -0.33414 Y11 -2.66719 0.00000 0.00000 -0.00303 -0.00259 -2.66979 Z11 -2.28272 -0.00001 0.00000 -0.00377 -0.00529 -2.28802 X12 1.46217 -0.00001 0.00000 -0.00168 -0.00257 1.45960 Y12 -1.37761 0.00000 0.00000 0.00142 0.00252 -1.37510 Z12 -4.11011 0.00000 0.00000 -0.00416 -0.00560 -4.11570 X13 0.48087 -0.00001 0.00000 -0.00467 -0.00584 0.47504 Y13 0.15108 0.00001 0.00000 0.00152 0.00280 0.15388 Z13 -5.08333 0.00000 0.00000 -0.00106 -0.00193 -5.08526 X14 3.52330 0.00000 0.00000 -0.00163 -0.00238 3.52092 Y14 -0.22180 0.00000 0.00000 0.00194 0.00277 -0.21903 Z14 -2.47828 0.00000 0.00000 -0.00445 -0.00587 -2.48415 X15 4.49541 -0.00001 0.00000 -0.00333 -0.00435 4.49106 Y15 1.33142 0.00000 0.00000 0.00325 0.00442 1.33583 Z15 -3.38706 0.00000 0.00000 -0.00399 -0.00513 -3.39219 X16 2.08110 -0.00001 0.00000 -0.00114 -0.00164 2.07947 Y16 0.75407 0.00000 0.00000 -0.00086 -0.00078 0.75329 Z16 -0.21537 0.00000 0.00000 -0.00293 -0.00387 -0.21923 X17 1.16634 0.00001 0.00000 -0.00173 -0.00245 1.16388 Y17 2.50598 0.00000 0.00000 -0.00048 -0.00034 2.50564 Z17 -0.75405 0.00000 0.00000 -0.00063 -0.00095 -0.75500 X18 3.16955 -0.00001 0.00000 0.00011 0.00000 3.16955 Y18 0.84373 -0.00001 0.00000 -0.00359 -0.00415 0.83958 Z18 2.41931 0.00000 0.00000 -0.00319 -0.00427 2.41504 X19 2.32436 0.00000 0.00000 0.00169 0.00159 2.32595 Y19 2.40300 0.00001 0.00000 -0.00387 -0.00479 2.39821 Z19 3.45928 0.00000 0.00000 -0.00147 -0.00199 3.45728 X20 5.20511 0.00001 0.00000 0.00028 0.00014 5.20525 Y20 1.09859 0.00000 0.00000 -0.00469 -0.00506 1.09353 Z20 2.37104 0.00000 0.00000 -0.00407 -0.00539 2.36565 X21 2.42389 0.00000 0.00000 -0.00137 -0.00109 2.42280 Y21 -1.67283 -0.00001 0.00000 -0.00396 -0.00491 -1.67774 Z21 3.59969 0.00000 0.00000 -0.00492 -0.00659 3.59311 X22 3.68227 0.00000 0.00000 -0.00319 -0.00287 3.67940 Y22 -3.16454 0.00000 0.00000 -0.00463 -0.00530 -3.16984 Z22 2.97279 -0.00001 0.00000 -0.00708 -0.00935 2.96344 X23 -0.08208 0.00000 0.00000 -0.00053 -0.00083 -0.08291 Y23 -1.10060 0.00000 0.00000 -0.00188 -0.00206 -1.10266 Z23 0.02328 0.00000 0.00000 -0.00443 -0.00556 0.01773 X24 0.30513 0.00000 0.00000 0.00728 0.00701 0.31214 Y24 -4.55737 0.00000 0.00000 -0.00135 -0.00100 -4.55837 Z24 -1.77285 0.00000 0.00000 -0.00391 -0.00605 -1.77890 X25 -0.52035 0.00000 0.00000 -0.00587 -0.00555 -0.52590 Y25 -4.23864 0.00000 0.00000 0.00011 -0.00074 -4.23938 Z25 2.31623 -0.00001 0.00000 -0.00244 -0.00437 2.31186 X26 -5.33980 0.00000 0.00000 0.00154 0.00134 -5.33846 Y26 -1.53728 0.00001 0.00000 0.00214 0.00138 -1.53590 Z26 0.47313 0.00000 0.00000 -0.00727 -0.00774 0.46540 X27 -7.50392 -0.00001 0.00000 0.00555 0.00518 -7.49874 Y27 -4.33252 -0.00001 0.00000 -0.01758 -0.01774 -4.35026 Z27 -2.35086 0.00000 0.00000 0.00838 0.00745 -2.34341 X28 -7.31986 0.00000 0.00000 0.00864 0.00823 -7.31163 Y28 -5.97405 -0.00001 0.00000 -0.02382 -0.02363 -5.99768 Z28 -3.57777 0.00000 0.00000 0.01712 0.01571 -3.56206 X29 -8.82800 0.00000 0.00000 0.00750 0.00739 -8.82061 Y29 -4.79552 -0.00001 0.00000 -0.01268 -0.01337 -4.80889 Z29 -0.84447 0.00001 0.00000 0.01164 0.01079 -0.83369 X30 -8.28027 -0.00001 0.00000 0.00121 0.00054 -8.27973 Y30 -2.76097 0.00002 0.00000 -0.02517 -0.02510 -2.78607 Z30 -3.43772 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 59 days 17 hours 45 minutes 25.5 seconds. File lengths (MBytes): RWF= 6891 Int= 0 D2E= 0 Chk= 126 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 5 15:54:32 2016.