Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10018295/Gau-553467.inp" -scrdir="/home/rzepa/ax3-run/10018295/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 553489. 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 14-Jun-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.413894.ax3/rwf ---------------------------------------------------------------------- # wb97xd/gen freq 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 -0.44172 -0.70556 1.41503 C -1.64667 0.11384 1.81908 H -1.57106 1.10649 1.371 H -1.66314 0.23416 2.90183 C -2.95836 -0.55937 1.40104 H -3.06828 -1.48646 1.97536 C -2.62206 -2.19583 -0.37707 H -2.26294 -2.76616 0.48604 C -1.48907 -2.09544 -1.41666 H -1.7828 -1.32404 -2.13753 C -0.13991 -1.70975 -0.81007 C 0.88369 -1.28595 -1.84823 H 0.40818 -0.61055 -2.56384 C 2.01479 -0.49474 -1.19232 H 2.60211 -0.03954 -1.98178 C 1.46606 0.61643 -0.33852 H 0.75872 1.24007 -0.86699 C 1.5751 0.812 1.14949 H 1.09302 1.75543 1.39609 H 2.62383 0.86473 1.43643 C 0.94162 -0.32385 1.9591 H 1.57607 -1.20228 1.89627 O -0.27134 -0.56445 0.00869 H 0.23593 -2.55073 -0.21891 H -0.60984 -1.75649 1.65766 O -2.98191 -0.88111 0.0154 C -3.85048 -2.89167 -0.93904 H -3.64335 -3.93084 -1.19178 H -4.64344 -2.87624 -0.19233 H -4.20854 -2.37208 -1.82999 C -4.14282 0.34304 1.68486 H -5.075 -0.16465 1.44026 H -4.16413 0.62371 2.73809 H -4.07042 1.25243 1.08709 O -1.24458 -3.3263 -2.06767 H -1.92742 -3.48302 -2.71946 Cl 0.93124 0.10394 3.69536 H 1.28036 -2.13141 -2.4025 Br 3.2923 -1.64923 -0.25964 O 2.82754 1.94665 -0.85886 C 2.5411 3.32109 -0.55551 H 3.27189 3.94977 -1.05881 H 1.54683 3.52433 -0.939 H 2.56933 3.49678 0.51853 H 3.69913 1.71707 -0.52265 B -1.31419 3.12187 -1.03657 F -0.66131 2.25986 -1.94755 F -2.66023 2.76061 -0.93057 F -1.20004 4.44223 -1.49029 F -0.68854 3.00534 0.22201 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 -0.441721 -0.705561 1.415027 2 6 0 -1.646665 0.113844 1.819081 3 1 0 -1.571058 1.106490 1.371001 4 1 0 -1.663143 0.234159 2.901827 5 6 0 -2.958358 -0.559373 1.401042 6 1 0 -3.068284 -1.486461 1.975364 7 6 0 -2.622059 -2.195834 -0.377066 8 1 0 -2.262942 -2.766156 0.486040 9 6 0 -1.489070 -2.095439 -1.416664 10 1 0 -1.782802 -1.324038 -2.137531 11 6 0 -0.139908 -1.709746 -0.810073 12 6 0 0.883686 -1.285945 -1.848233 13 1 0 0.408180 -0.610545 -2.563835 14 6 0 2.014794 -0.494741 -1.192318 15 1 0 2.602111 -0.039544 -1.981782 16 6 0 1.466061 0.616430 -0.338518 17 1 0 0.758715 1.240069 -0.866990 18 6 0 1.575101 0.811996 1.149490 19 1 0 1.093022 1.755429 1.396091 20 1 0 2.623831 0.864731 1.436426 21 6 0 0.941615 -0.323848 1.959102 22 1 0 1.576072 -1.202284 1.896268 23 8 0 -0.271340 -0.564449 0.008691 24 1 0 0.235933 -2.550734 -0.218907 25 1 0 -0.609835 -1.756489 1.657663 26 8 0 -2.981908 -0.881114 0.015401 27 6 0 -3.850476 -2.891667 -0.939038 28 1 0 -3.643345 -3.930840 -1.191778 29 1 0 -4.643442 -2.876237 -0.192334 30 1 0 -4.208536 -2.372079 -1.829992 31 6 0 -4.142822 0.343037 1.684862 32 1 0 -5.074997 -0.164648 1.440260 33 1 0 -4.164134 0.623714 2.738092 34 1 0 -4.070421 1.252426 1.087090 35 8 0 -1.244576 -3.326301 -2.067672 36 1 0 -1.927417 -3.483023 -2.719464 37 17 0 0.931244 0.103940 3.695357 38 1 0 1.280359 -2.131409 -2.402499 39 35 0 3.292296 -1.649226 -0.259636 40 8 0 2.827535 1.946652 -0.858863 41 6 0 2.541103 3.321088 -0.555506 42 1 0 3.271891 3.949771 -1.058812 43 1 0 1.546831 3.524331 -0.938998 44 1 0 2.569334 3.496784 0.518534 45 1 0 3.699127 1.717066 -0.522654 46 5 0 -1.314185 3.121865 -1.036574 47 9 0 -0.661311 2.259864 -1.947548 48 9 0 -2.660225 2.760611 -0.930568 49 9 0 -1.200035 4.442230 -1.490292 50 9 0 -0.688541 3.005335 0.222007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512142 0.000000 3 H 2.135619 1.091713 0.000000 4 H 2.141383 1.089535 1.764333 0.000000 5 C 2.520918 1.532487 2.168087 2.135329 0.000000 6 H 2.796894 2.146253 3.054560 2.406925 1.096094 7 C 3.191612 3.333027 3.881454 4.192317 2.439830 8 H 2.902743 3.232831 4.032276 3.898420 2.488116 9 C 3.323729 3.921200 4.246192 4.909857 3.529557 10 H 3.847295 4.211985 4.273418 5.276118 3.806329 11 C 2.459786 3.536700 3.838810 4.458387 3.762452 12 C 3.569652 4.670255 4.702444 5.600011 5.083994 13 H 4.069730 4.894597 4.727423 5.905706 5.201581 14 C 3.588476 4.779663 4.689657 5.551625 5.609094 15 H 4.609425 5.702823 5.474476 6.489757 6.529360 16 C 2.908988 3.820588 3.519475 4.520828 4.897353 17 H 3.230190 3.777461 3.233309 4.591430 4.711538 18 C 2.537924 3.363859 3.167666 3.727037 4.743014 19 H 2.900391 3.221740 2.742093 3.489692 4.666049 20 H 3.444399 4.352860 4.202359 4.574185 5.761090 21 C 1.534712 2.628759 2.950467 2.825751 3.946732 22 H 2.133030 3.481980 3.938371 3.683345 4.606478 23 O 1.423630 2.372575 2.517378 3.308342 3.026340 24 H 2.556094 3.846758 4.378163 4.593593 4.097957 25 H 1.091597 2.144579 3.033607 2.572952 2.648490 26 O 2.905567 2.454807 2.789035 3.363693 1.422699 27 C 4.684047 4.636496 5.149494 5.413636 3.422199 28 H 5.239108 5.423234 6.019710 6.166524 4.307982 29 H 4.994988 4.686902 5.267416 5.303827 3.278142 30 H 5.243694 5.104775 5.413233 5.971735 3.910042 31 C 3.856231 2.510248 2.700989 2.764356 1.515867 32 H 4.664812 3.460422 3.728026 3.733092 2.153487 33 H 4.168193 2.728039 2.970867 2.536438 2.154366 34 H 4.136269 2.776108 2.519666 3.182000 2.148922 35 O 4.431935 5.206066 5.619671 6.127642 4.756566 36 H 5.197654 5.797816 6.158127 6.744345 5.156466 37 Cl 2.782127 3.188436 3.559389 2.716154 4.564304 38 H 4.424037 5.606279 5.731830 6.511220 5.908041 39 Br 4.199748 5.641172 5.822814 6.172387 6.558682 40 O 4.784647 5.527118 5.002578 6.102590 6.698051 41 C 5.384621 5.784676 5.052301 6.257633 7.009289 42 H 6.448481 6.869410 6.119019 7.338051 8.074606 43 H 5.233332 5.425573 4.572011 5.990084 6.515301 44 H 5.246890 5.559708 4.856238 5.851382 6.912786 45 H 5.174007 6.052399 5.633257 6.532995 7.294168 46 B 4.628254 4.160949 3.150260 4.896082 4.711347 47 F 4.488750 4.445652 3.629143 5.350101 4.943438 48 F 4.736869 3.948829 3.036383 4.697274 4.067872 49 F 5.959503 5.466841 4.410421 6.100249 6.038836 50 F 3.905761 3.439385 2.388438 3.976267 4.387407 6 7 8 9 10 6 H 0.000000 7 C 2.497249 0.000000 8 H 2.122329 1.095073 0.000000 9 C 3.790861 1.540944 2.160792 0.000000 10 H 4.312163 2.136263 3.032056 1.095896 0.000000 11 C 4.047703 2.566096 2.702440 1.528709 2.147095 12 C 5.502560 3.909281 4.188212 2.543915 2.682406 13 H 5.784234 4.059242 4.591654 2.668421 2.343333 14 C 6.070865 5.005872 5.125938 3.858708 4.000362 15 H 7.064415 5.875087 6.098631 4.613440 4.571832 16 C 5.507857 4.962161 5.101691 4.153243 4.190104 17 H 5.491709 4.845110 5.197205 4.059593 3.827300 18 C 5.246522 5.384567 5.289037 4.942415 5.161653 19 H 5.306776 5.705996 5.703983 5.422912 5.499088 20 H 6.182130 6.338389 6.161747 5.815383 6.081307 21 C 4.175072 4.654222 4.289984 4.521345 5.020481 22 H 4.653714 4.876422 4.378638 4.600906 5.250561 23 O 3.541300 2.887231 3.006968 2.420420 2.732721 24 H 4.106745 2.884283 2.605328 2.148849 3.043221 25 H 2.493556 2.895201 2.263822 3.215498 3.995793 26 O 2.053134 1.418453 2.071665 2.398741 2.503828 27 C 3.328689 1.519541 2.137022 2.537389 2.858168 28 H 4.041840 2.171872 2.465172 2.839044 3.339384 29 H 3.018529 2.140809 2.477719 3.472563 3.791619 30 H 4.070040 2.158464 3.050350 2.764573 2.660292 31 C 2.141515 3.606956 3.825991 4.754790 4.791610 32 H 2.461793 3.666783 3.947915 4.974821 4.998332 33 H 2.497094 4.475718 4.491936 5.640191 5.765083 34 H 3.048739 4.016466 4.447161 4.913284 4.719062 35 O 4.801777 2.456331 2.805758 1.413722 2.074518 36 H 5.227738 2.761560 3.301777 1.953158 2.240709 37 Cl 4.635081 5.873632 5.360969 6.068603 6.589973 38 H 6.204219 4.397203 4.615359 2.939881 3.178838 39 Br 6.743789 5.940721 5.715263 4.939563 5.421149 40 O 7.387814 6.862244 7.066278 5.939926 5.795482 41 C 7.809165 7.558208 7.824206 6.806075 6.540348 42 H 8.885756 8.542358 8.838813 7.703205 7.384214 43 H 7.409509 7.100401 7.491017 6.405207 6.002468 44 H 7.664060 7.756195 7.910522 7.175555 7.016844 45 H 7.893069 7.435683 7.527484 6.500141 6.473615 46 B 5.778002 5.515742 6.155265 5.234053 4.604103 47 F 5.934451 5.115094 5.809342 4.464940 3.760078 48 F 5.162226 4.987401 5.719245 5.018876 4.348677 49 F 7.116917 6.879340 7.549602 6.544469 5.831671 50 F 5.377143 5.581177 5.988202 5.417009 5.050574 11 12 13 14 15 11 C 0.000000 12 C 1.518265 0.000000 13 H 2.141104 1.092867 0.000000 14 C 2.503016 1.528278 2.115580 0.000000 15 H 3.417769 2.127048 2.340547 1.084158 0.000000 16 C 2.865763 2.497485 2.752565 1.504920 2.102672 17 H 3.084181 2.712785 2.535139 2.166365 2.505650 18 C 3.624959 3.723675 4.144166 2.717528 3.403635 19 H 4.288906 4.451900 4.663460 3.551449 4.112092 20 H 4.394649 4.294473 4.804960 3.021487 3.535864 21 C 3.280051 3.927440 4.563300 3.333522 4.285865 22 H 3.244439 3.808896 4.648295 3.198821 4.176601 23 O 1.413985 2.302783 2.661158 2.583349 3.534718 24 H 1.094529 2.161939 3.048391 2.887730 3.874610 25 H 2.512516 3.839704 4.491168 4.074687 5.148792 26 O 3.073272 4.310433 4.268297 5.155085 5.989845 27 C 3.896394 5.081070 5.097022 6.341198 7.131465 28 H 4.165697 5.283977 5.414957 6.619767 7.400812 29 H 4.692986 5.984996 6.022978 7.141680 7.984171 30 H 4.246487 5.206798 4.995557 6.531528 7.200602 31 C 5.144117 6.356267 6.298600 6.848085 7.686662 32 H 5.639719 6.897637 6.804177 7.569978 8.406189 33 H 5.850547 7.082490 7.109141 7.407983 8.276424 34 H 5.274715 6.293062 6.071061 6.728903 7.457201 35 O 2.327036 2.956468 3.217625 4.405391 5.060351 36 H 3.159980 3.672669 3.705451 5.177164 5.737451 37 Cl 4.973502 5.715368 6.321516 5.042010 5.919653 38 H 2.175035 1.085988 1.760611 2.163935 2.509966 39 Br 3.476589 2.908095 3.834882 1.958250 2.456261 40 O 4.709283 3.899626 3.911453 2.594637 2.292758 41 C 5.706305 5.063885 4.903110 3.904239 3.651278 42 H 6.613046 5.808565 5.591280 4.620801 4.149110 43 H 5.500661 4.940164 4.586264 4.054146 3.860339 44 H 6.017736 5.596203 5.571511 4.377991 4.331082 45 H 5.154012 4.324574 4.518244 2.859636 2.533412 46 B 4.977418 4.991815 4.385197 4.917946 5.121064 47 F 4.162153 3.869062 3.124559 3.914046 3.992289 48 F 5.133284 5.456742 4.842248 5.702774 6.052941 49 F 6.279600 6.105899 5.410119 5.898949 5.897811 50 F 4.857795 5.017258 4.694497 4.643153 4.995635 16 17 18 19 20 16 C 0.000000 17 H 1.080993 0.000000 18 C 1.504760 2.217188 0.000000 19 H 2.108399 2.344972 1.087786 0.000000 20 H 2.133661 2.987518 1.088553 1.771538 0.000000 21 C 2.537366 3.235133 1.531965 2.159467 2.125032 22 H 2.883417 3.777401 2.148256 3.038352 2.362584 23 O 2.129223 2.254798 2.570091 3.027903 3.530297 24 H 3.399772 3.881173 3.869604 4.678233 4.484148 25 H 3.731599 4.150441 3.410176 3.911740 4.168493 26 O 4.706626 4.389794 4.991904 5.046060 6.040827 27 C 6.397885 6.190402 6.893182 7.175409 7.853025 28 H 6.892877 6.798670 7.430223 7.839891 8.317599 29 H 7.038900 6.825133 7.353491 7.542045 8.334324 30 H 6.584583 6.216797 7.243349 7.453217 8.235755 31 C 5.968951 5.598364 5.762047 5.430682 6.791280 32 H 6.823458 6.428750 6.727718 6.460116 7.767341 33 H 6.415971 6.132777 5.958013 5.542512 6.915844 34 H 5.752346 5.209524 5.663020 5.197080 6.714563 35 O 5.087500 5.128991 5.951992 6.579210 6.693880 36 H 5.830104 5.740607 6.758966 7.314521 7.542430 37 Cl 4.101320 4.704845 2.719804 2.835527 2.923427 38 H 3.441674 3.741225 4.622459 5.438004 5.051645 39 Br 2.911109 3.890493 3.315420 4.378346 3.105391 40 O 1.973287 2.186171 2.624789 2.851301 2.545663 41 C 2.918557 2.757638 3.183664 2.890840 3.163594 42 H 3.858887 3.700721 4.195393 3.948310 4.020406 43 H 2.970352 2.417471 3.423353 2.964388 3.725056 44 H 3.201279 3.207925 2.931670 2.445797 2.788046 45 H 2.496375 2.998686 2.850737 3.236485 2.391805 46 B 3.807132 2.804787 4.296783 3.685058 5.168980 47 F 3.132980 2.055252 4.085279 3.809470 4.918316 48 F 4.687672 3.742358 5.105069 4.528863 6.092476 49 F 4.803269 3.805134 5.277161 4.561602 5.998844 50 F 3.265481 2.529156 3.285580 2.472793 4.126598 21 22 23 24 25 21 C 0.000000 22 H 1.085419 0.000000 23 O 2.309383 2.717115 0.000000 24 H 3.193858 2.843986 2.062633 0.000000 25 H 2.133149 2.267656 2.062680 2.206278 0.000000 26 O 4.413904 4.941254 2.729011 3.632772 3.014969 27 C 6.160929 6.351409 4.373139 4.163360 4.305025 28 H 6.630256 6.650065 4.913668 4.230835 4.695668 29 H 6.506630 6.771021 4.949753 4.890292 4.576714 30 H 6.713906 6.979622 4.706357 4.730837 5.049093 31 C 5.135313 5.927770 4.315258 5.583166 4.109835 32 H 6.041040 6.746951 5.028355 6.054108 4.745408 33 H 5.251035 6.082179 4.900531 6.179122 4.411999 34 H 5.325932 6.209932 4.347067 5.891888 4.621123 35 O 5.478053 5.308514 3.589749 2.492257 4.092105 36 H 6.332512 6.227454 4.324754 3.435408 4.886326 37 Cl 1.788209 2.314896 3.935030 4.780399 3.160430 38 H 4.733454 4.407961 3.267563 2.456569 4.494253 39 Br 3.493584 2.791613 3.734735 3.186806 4.349042 40 O 4.080783 4.367231 4.081826 5.229955 5.644614 41 C 4.708203 5.234823 4.829653 6.317072 6.372465 42 H 5.727286 6.176728 5.837142 7.223507 7.416767 43 H 4.855281 5.511849 4.574055 6.256469 6.267449 44 H 4.395672 4.996595 4.982267 6.523883 6.245127 45 H 4.234184 4.345245 4.610016 5.504552 5.948657 46 B 5.092705 5.971048 3.971022 5.937156 5.617238 47 F 4.950440 5.636246 3.457700 5.189904 5.397341 48 F 5.553137 6.453042 4.200596 6.091353 5.595287 49 F 6.261029 7.143955 5.308131 7.251205 6.977254 50 F 4.093698 5.063169 3.600405 5.649687 4.974160 26 27 28 29 30 26 O 0.000000 27 C 2.389077 0.000000 28 H 3.345984 1.089340 0.000000 29 H 2.604681 1.089312 1.763879 0.000000 30 H 2.670780 1.091777 1.776652 1.767835 0.000000 31 C 2.373472 4.175360 5.175960 3.760081 4.441888 32 H 2.631457 3.820621 4.812635 3.194420 4.039561 33 H 3.327944 5.096820 6.038134 4.589857 5.462979 34 H 2.623999 4.618125 5.678193 4.360176 4.654619 35 O 3.651911 2.872879 2.624262 3.907907 3.122834 36 H 3.919358 2.686592 2.340678 3.759171 2.688654 37 Cl 5.461242 7.301789 7.816035 7.421100 7.942134 38 H 5.057311 5.389358 5.380210 6.366397 5.523917 39 Br 6.327028 7.281788 7.360555 8.030319 7.697468 40 O 6.519987 8.246914 8.748030 8.917400 8.312691 41 C 6.963339 8.921755 9.552104 9.495073 8.921552 42 H 7.975048 9.876626 10.485333 10.487977 9.824322 43 H 6.389703 8.384268 9.087431 8.935561 8.287688 44 H 7.087695 9.173374 9.833216 9.651159 9.268152 45 H 7.188621 8.854959 9.287543 9.529218 8.997854 46 B 4.462263 6.527239 7.428979 6.911868 6.260208 47 F 4.370822 6.142161 6.912925 6.731841 5.835368 48 F 3.776307 5.776246 6.768329 6.020980 5.436059 49 F 5.812071 7.817593 8.727381 8.191563 7.456627 50 F 4.517378 6.791207 7.670735 7.099705 6.746677 31 32 33 34 35 31 C 0.000000 32 H 1.089277 0.000000 33 H 1.090196 1.770750 0.000000 34 H 1.090670 1.772569 1.769143 0.000000 35 O 5.995447 6.080605 6.871812 6.237200 0.000000 36 H 6.240580 6.182409 7.187010 6.442577 0.956905 37 Cl 5.463095 6.421256 5.210508 5.756625 7.050762 38 H 7.227745 7.682805 7.978652 7.228998 2.813392 39 Br 7.939217 8.666326 8.351705 8.027631 5.163795 40 O 7.591310 8.496680 7.973185 7.200728 6.771066 41 C 7.652639 8.610367 7.942532 7.119672 7.797807 42 H 8.689893 9.635577 8.987414 8.111110 8.623079 43 H 7.026907 7.944686 7.385776 6.389061 7.483115 44 H 7.507295 8.525929 7.649873 7.031838 8.233399 45 H 8.261794 9.185811 8.582468 7.948147 7.229304 46 B 4.809292 5.574906 5.348932 3.949885 6.530456 47 F 5.384194 6.069277 6.074700 4.673969 5.617817 48 F 3.857879 4.473152 4.504124 2.886905 6.351973 49 F 5.961961 6.695281 6.422319 5.005683 7.790085 50 F 4.599982 5.547425 4.907397 3.906171 6.755843 36 37 38 39 40 36 H 0.000000 37 Cl 7.885948 0.000000 38 H 3.495305 6.504038 0.000000 39 Br 6.054665 4.928502 2.978633 0.000000 40 O 7.453373 5.266159 4.626786 3.674971 0.000000 41 C 8.422963 5.568799 5.893266 5.035459 1.436365 42 H 9.221551 6.547608 6.538535 5.655782 2.061533 43 H 8.021438 5.792691 5.848097 5.502170 2.033641 44 H 8.911964 4.928178 6.470738 5.254488 2.089689 45 H 7.970251 5.296694 4.918843 3.400972 0.961987 46 B 6.843443 6.044915 6.016170 6.677321 4.308892 47 F 5.931242 6.247129 4.822898 5.810425 3.668158 48 F 6.536063 6.430842 6.451871 7.438368 5.548259 49 F 8.052924 7.089010 7.084999 7.668206 4.779951 50 F 7.230896 4.806866 6.095141 6.143613 3.827777 41 42 43 44 45 41 C 0.000000 42 H 1.087479 0.000000 43 H 1.084874 1.780783 0.000000 44 H 1.088682 1.785162 1.780638 0.000000 45 H 1.978632 2.335587 2.841114 2.351149 0.000000 46 B 3.890291 4.660259 2.890832 4.200077 5.231718 47 F 3.649580 4.372152 2.737141 4.248364 4.619348 48 F 5.244866 6.051491 4.275823 5.476325 6.457301 49 F 4.015831 4.519603 2.948175 4.374631 5.688992 50 F 3.336889 4.268194 2.571804 3.308051 4.633119 46 47 48 49 50 46 B 0.000000 47 F 1.413918 0.000000 48 F 1.397700 2.297967 0.000000 49 F 1.400805 2.293911 2.296364 0.000000 50 F 1.410332 2.294218 2.296923 2.293090 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 -0.441721 -0.705561 1.415027 2 6 0 -1.646665 0.113844 1.819081 3 1 0 -1.571058 1.106490 1.371001 4 1 0 -1.663143 0.234159 2.901827 5 6 0 -2.958358 -0.559373 1.401042 6 1 0 -3.068284 -1.486461 1.975364 7 6 0 -2.622059 -2.195834 -0.377066 8 1 0 -2.262942 -2.766156 0.486040 9 6 0 -1.489070 -2.095439 -1.416664 10 1 0 -1.782802 -1.324038 -2.137531 11 6 0 -0.139908 -1.709746 -0.810073 12 6 0 0.883686 -1.285945 -1.848233 13 1 0 0.408180 -0.610545 -2.563835 14 6 0 2.014794 -0.494741 -1.192318 15 1 0 2.602111 -0.039544 -1.981782 16 6 0 1.466061 0.616430 -0.338518 17 1 0 0.758715 1.240069 -0.866990 18 6 0 1.575101 0.811996 1.149490 19 1 0 1.093022 1.755429 1.396091 20 1 0 2.623831 0.864731 1.436426 21 6 0 0.941615 -0.323848 1.959102 22 1 0 1.576072 -1.202284 1.896268 23 8 0 -0.271340 -0.564449 0.008691 24 1 0 0.235933 -2.550734 -0.218907 25 1 0 -0.609835 -1.756489 1.657663 26 8 0 -2.981908 -0.881114 0.015401 27 6 0 -3.850476 -2.891667 -0.939038 28 1 0 -3.643345 -3.930840 -1.191778 29 1 0 -4.643442 -2.876237 -0.192334 30 1 0 -4.208536 -2.372079 -1.829992 31 6 0 -4.142822 0.343037 1.684862 32 1 0 -5.074997 -0.164648 1.440260 33 1 0 -4.164134 0.623714 2.738092 34 1 0 -4.070421 1.252426 1.087090 35 8 0 -1.244576 -3.326301 -2.067672 36 1 0 -1.927417 -3.483023 -2.719464 37 17 0 0.931244 0.103940 3.695357 38 1 0 1.280359 -2.131409 -2.402499 39 35 0 3.292296 -1.649226 -0.259636 40 8 0 2.827535 1.946652 -0.858863 41 6 0 2.541103 3.321088 -0.555506 42 1 0 3.271891 3.949771 -1.058812 43 1 0 1.546831 3.524331 -0.938998 44 1 0 2.569334 3.496784 0.518534 45 1 0 3.699127 1.717066 -0.522654 46 5 0 -1.314185 3.121865 -1.036574 47 9 0 -0.661311 2.259864 -1.947548 48 9 0 -2.660225 2.760611 -0.930568 49 9 0 -1.200035 4.442230 -1.490292 50 9 0 -0.688541 3.005335 0.222007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1719399 0.1436943 0.1169791 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 3499.3980554226 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 = 3499.3424033552 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= 1.17D-06 NBF= 1408 NBsUse= 1398 1.00D-06 EigRej= 9.79D-07 NBFU= 1398 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= 32235852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1769 1404. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 1769 1404. Error on total polarization charges = 0.01811 SCF Done: E(RwB97XD) = -4308.44364464 A.U. after 14 cycles NFock= 14 Conv=0.74D-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 1398 NBasis= 1408 NAE= 117 NBE= 117 NFC= 0 NFV= 0 NROrb= 1398 NOA= 117 NOB= 117 NVA= 1281 NVB= 1281 **** Warning!!: The largest alpha MO coefficient is 0.10279398D+03 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= 9.10D+01 1.49D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.50D-13 1.00D-09 XBig12= 6.70D+00 1.88D-01. 150 vectors produced by pass 2 Test12= 1.50D-13 1.00D-09 XBig12= 2.35D-01 6.40D-02. 150 vectors produced by pass 3 Test12= 1.50D-13 1.00D-09 XBig12= 5.23D-03 9.24D-03. 150 vectors produced by pass 4 Test12= 1.50D-13 1.00D-09 XBig12= 7.49D-05 8.95D-04. 150 vectors produced by pass 5 Test12= 1.50D-13 1.00D-09 XBig12= 6.54D-07 5.66D-05. 150 vectors produced by pass 6 Test12= 1.50D-13 1.00D-09 XBig12= 5.27D-09 4.67D-06. 71 vectors produced by pass 7 Test12= 1.50D-13 1.00D-09 XBig12= 3.82D-11 3.41D-07. 3 vectors produced by pass 8 Test12= 1.50D-13 1.00D-09 XBig12= 2.45D-13 3.85D-08. 3 vectors produced by pass 9 Test12= 1.50D-13 1.00D-09 XBig12= 1.66D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1127 with 153 vectors. Isotropic polarizability for W= 0.000000 315.96 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.14535-101.70338 -62.69221 -56.48360 -56.48003 Alpha occ. eigenvalues -- -56.47998 -24.75907 -24.75781 -24.75399 -24.75386 Alpha occ. eigenvalues -- -19.32589 -19.30600 -19.26827 -19.25545 -10.42363 Alpha occ. eigenvalues -- -10.38246 -10.37283 -10.36860 -10.36407 -10.34918 Alpha occ. eigenvalues -- -10.34700 -10.34365 -10.34231 -10.32862 -10.31629 Alpha occ. eigenvalues -- -10.28521 -10.27466 -10.27022 -9.58895 -8.83202 Alpha occ. eigenvalues -- -7.33531 -7.32684 -7.32665 -6.94141 -6.65347 Alpha occ. eigenvalues -- -6.64215 -6.64201 -2.75728 -2.75406 -2.75395 Alpha occ. eigenvalues -- -2.74479 -2.74479 -1.29494 -1.24049 -1.23923 Alpha occ. eigenvalues -- -1.23748 -1.19875 -1.18932 -1.15082 -1.14066 Alpha occ. eigenvalues -- -0.99615 -0.98167 -0.93129 -0.90800 -0.88606 Alpha occ. eigenvalues -- -0.86881 -0.84160 -0.83505 -0.81843 -0.80146 Alpha occ. eigenvalues -- -0.77202 -0.72985 -0.71104 -0.70125 -0.69532 Alpha occ. eigenvalues -- -0.68103 -0.65391 -0.64667 -0.64351 -0.61907 Alpha occ. eigenvalues -- -0.61190 -0.60584 -0.59704 -0.59148 -0.58621 Alpha occ. eigenvalues -- -0.58418 -0.58299 -0.57400 -0.56478 -0.56327 Alpha occ. eigenvalues -- -0.54837 -0.53942 -0.53349 -0.52335 -0.51448 Alpha occ. eigenvalues -- -0.51083 -0.50629 -0.50313 -0.49948 -0.49381 Alpha occ. eigenvalues -- -0.48674 -0.48460 -0.48117 -0.47596 -0.47364 Alpha occ. eigenvalues -- -0.47265 -0.46556 -0.46488 -0.46310 -0.45816 Alpha occ. eigenvalues -- -0.45657 -0.44973 -0.44235 -0.44197 -0.44108 Alpha occ. eigenvalues -- -0.43820 -0.43461 -0.42547 -0.42062 -0.41391 Alpha occ. eigenvalues -- -0.40229 -0.39947 -0.38640 -0.38434 -0.37916 Alpha occ. eigenvalues -- -0.37793 -0.33363 Alpha virt. eigenvalues -- -0.00017 0.03457 0.04948 0.05428 0.05645 Alpha virt. eigenvalues -- 0.05860 0.06690 0.07166 0.07565 0.07918 Alpha virt. eigenvalues -- 0.08169 0.08800 0.09462 0.09616 0.09909 Alpha virt. eigenvalues -- 0.10393 0.10585 0.10861 0.11507 0.11613 Alpha virt. eigenvalues -- 0.12268 0.12701 0.12887 0.13341 0.13508 Alpha virt. eigenvalues -- 0.13706 0.13843 0.14445 0.14865 0.15021 Alpha virt. eigenvalues -- 0.15265 0.15502 0.15879 0.16328 0.16364 Alpha virt. eigenvalues -- 0.17006 0.17205 0.17464 0.17608 0.17755 Alpha virt. eigenvalues -- 0.18090 0.18541 0.19088 0.19360 0.19572 Alpha virt. eigenvalues -- 0.19614 0.19770 0.20493 0.20714 0.20883 Alpha virt. eigenvalues -- 0.21228 0.21543 0.21830 0.22175 0.22349 Alpha virt. eigenvalues -- 0.22617 0.22698 0.23109 0.23378 0.23645 Alpha virt. eigenvalues -- 0.23740 0.24281 0.24291 0.24650 0.24947 Alpha virt. eigenvalues -- 0.25022 0.25327 0.25443 0.25554 0.26062 Alpha virt. eigenvalues -- 0.26322 0.26501 0.26720 0.26886 0.27414 Alpha virt. eigenvalues -- 0.27522 0.27714 0.27911 0.28301 0.28314 Alpha virt. eigenvalues -- 0.28457 0.28713 0.28798 0.28970 0.29151 Alpha virt. eigenvalues -- 0.29352 0.29719 0.29853 0.30096 0.30407 Alpha virt. eigenvalues -- 0.30635 0.30813 0.31037 0.31323 0.31645 Alpha virt. eigenvalues -- 0.31836 0.32021 0.32270 0.32575 0.32947 Alpha virt. eigenvalues -- 0.33025 0.33224 0.33483 0.33679 0.34006 Alpha virt. eigenvalues -- 0.34177 0.34441 0.34788 0.34872 0.35018 Alpha virt. eigenvalues -- 0.35177 0.35461 0.35544 0.35876 0.36067 Alpha virt. eigenvalues -- 0.36338 0.36655 0.36761 0.37098 0.37343 Alpha virt. eigenvalues -- 0.37654 0.37789 0.37842 0.37920 0.38186 Alpha virt. eigenvalues -- 0.38532 0.38728 0.38838 0.38960 0.39589 Alpha virt. eigenvalues -- 0.39837 0.40032 0.40371 0.40511 0.40860 Alpha virt. eigenvalues -- 0.41067 0.41257 0.41379 0.41730 0.41961 Alpha virt. eigenvalues -- 0.42233 0.42471 0.42568 0.42653 0.42957 Alpha virt. eigenvalues -- 0.43266 0.43673 0.43818 0.44021 0.44072 Alpha virt. eigenvalues -- 0.44347 0.44477 0.44567 0.44984 0.45143 Alpha virt. eigenvalues -- 0.45205 0.45565 0.45770 0.46152 0.46244 Alpha virt. eigenvalues -- 0.46298 0.46952 0.47246 0.47443 0.47665 Alpha virt. eigenvalues -- 0.47990 0.48150 0.48325 0.48496 0.48518 Alpha virt. eigenvalues -- 0.49014 0.49122 0.49612 0.49714 0.49982 Alpha virt. eigenvalues -- 0.50129 0.50241 0.50550 0.50922 0.51028 Alpha virt. eigenvalues -- 0.51401 0.51769 0.52014 0.52069 0.52145 Alpha virt. eigenvalues -- 0.52397 0.52684 0.53062 0.53262 0.53542 Alpha virt. eigenvalues -- 0.53621 0.54253 0.54282 0.54552 0.54804 Alpha virt. eigenvalues -- 0.55219 0.55507 0.55644 0.55830 0.56060 Alpha virt. eigenvalues -- 0.56484 0.56710 0.56809 0.57152 0.57380 Alpha virt. eigenvalues -- 0.57858 0.58101 0.58339 0.58575 0.58753 Alpha virt. eigenvalues -- 0.58942 0.59240 0.59782 0.59868 0.60026 Alpha virt. eigenvalues -- 0.60281 0.60657 0.60890 0.61055 0.61396 Alpha virt. eigenvalues -- 0.61597 0.61798 0.62078 0.62452 0.62872 Alpha virt. eigenvalues -- 0.63236 0.63453 0.63546 0.63805 0.63963 Alpha virt. eigenvalues -- 0.64142 0.64494 0.64629 0.64945 0.65060 Alpha virt. eigenvalues -- 0.65686 0.65849 0.66404 0.66494 0.66606 Alpha virt. eigenvalues -- 0.66788 0.67154 0.67501 0.67760 0.68158 Alpha virt. eigenvalues -- 0.68307 0.68467 0.68927 0.69193 0.69624 Alpha virt. eigenvalues -- 0.69758 0.69951 0.70206 0.70466 0.70786 Alpha virt. eigenvalues -- 0.71010 0.71204 0.71278 0.71583 0.71718 Alpha virt. eigenvalues -- 0.72122 0.72388 0.72594 0.73079 0.73197 Alpha virt. eigenvalues -- 0.73518 0.74051 0.74116 0.74393 0.74471 Alpha virt. eigenvalues -- 0.75009 0.75181 0.75234 0.75786 0.75904 Alpha virt. eigenvalues -- 0.76081 0.76323 0.76798 0.77081 0.77449 Alpha virt. eigenvalues -- 0.77744 0.77883 0.77989 0.78465 0.78758 Alpha virt. eigenvalues -- 0.79071 0.79191 0.79322 0.79692 0.80038 Alpha virt. eigenvalues -- 0.80271 0.80682 0.80877 0.81331 0.81533 Alpha virt. eigenvalues -- 0.81589 0.81759 0.81963 0.82504 0.82645 Alpha virt. eigenvalues -- 0.83225 0.83478 0.83554 0.83830 0.83877 Alpha virt. eigenvalues -- 0.84132 0.84490 0.84851 0.85031 0.85501 Alpha virt. eigenvalues -- 0.85561 0.86036 0.86094 0.86666 0.87261 Alpha virt. eigenvalues -- 0.87395 0.88030 0.88149 0.88544 0.88686 Alpha virt. eigenvalues -- 0.88896 0.89435 0.89546 0.89606 0.90001 Alpha virt. eigenvalues -- 0.90335 0.90718 0.90922 0.91005 0.91417 Alpha virt. eigenvalues -- 0.91585 0.91955 0.92018 0.92529 0.92588 Alpha virt. eigenvalues -- 0.92843 0.93107 0.93413 0.93820 0.94289 Alpha virt. eigenvalues -- 0.94664 0.95099 0.95520 0.95747 0.96239 Alpha virt. eigenvalues -- 0.96307 0.96546 0.96857 0.97217 0.97783 Alpha virt. eigenvalues -- 0.97824 0.98110 0.98386 0.99021 0.99482 Alpha virt. eigenvalues -- 0.99829 0.99991 1.00364 1.00689 1.00971 Alpha virt. eigenvalues -- 1.01366 1.01810 1.01903 1.02032 1.02798 Alpha virt. eigenvalues -- 1.03361 1.03798 1.04054 1.04786 1.05115 Alpha virt. eigenvalues -- 1.05653 1.05936 1.06660 1.07129 1.07280 Alpha virt. eigenvalues -- 1.07982 1.08204 1.08573 1.08763 1.08926 Alpha virt. eigenvalues -- 1.09542 1.09943 1.10286 1.10697 1.11303 Alpha virt. eigenvalues -- 1.11703 1.12456 1.12956 1.13226 1.13762 Alpha virt. eigenvalues -- 1.14441 1.14680 1.15328 1.15801 1.16479 Alpha virt. eigenvalues -- 1.16630 1.17161 1.17410 1.17937 1.18416 Alpha virt. eigenvalues -- 1.18751 1.19062 1.19656 1.20297 1.20454 Alpha virt. eigenvalues -- 1.21050 1.21202 1.21753 1.22129 1.22592 Alpha virt. eigenvalues -- 1.22947 1.23567 1.23682 1.24379 1.24669 Alpha virt. eigenvalues -- 1.25085 1.25274 1.25956 1.26045 1.26360 Alpha virt. eigenvalues -- 1.26617 1.27161 1.27300 1.28337 1.28737 Alpha virt. eigenvalues -- 1.28790 1.29792 1.30046 1.30317 1.30377 Alpha virt. eigenvalues -- 1.30673 1.31769 1.32076 1.32650 1.32984 Alpha virt. eigenvalues -- 1.33218 1.33555 1.34289 1.34483 1.34786 Alpha virt. eigenvalues -- 1.35168 1.35753 1.35964 1.36475 1.37193 Alpha virt. eigenvalues -- 1.37597 1.37762 1.38138 1.38299 1.38656 Alpha virt. eigenvalues -- 1.39303 1.39755 1.39863 1.40192 1.41179 Alpha virt. eigenvalues -- 1.41322 1.41842 1.42029 1.43371 1.43524 Alpha virt. eigenvalues -- 1.43865 1.44499 1.44677 1.45246 1.45542 Alpha virt. eigenvalues -- 1.45621 1.46094 1.46544 1.47172 1.47301 Alpha virt. eigenvalues -- 1.47712 1.48218 1.48841 1.49270 1.49397 Alpha virt. eigenvalues -- 1.49809 1.50019 1.50835 1.51140 1.51303 Alpha virt. eigenvalues -- 1.51782 1.52179 1.52537 1.53470 1.53880 Alpha virt. eigenvalues -- 1.54062 1.54215 1.54990 1.55493 1.55723 Alpha virt. eigenvalues -- 1.56301 1.56931 1.57211 1.57484 1.58240 Alpha virt. eigenvalues -- 1.58554 1.59126 1.59412 1.60034 1.60233 Alpha virt. eigenvalues -- 1.60370 1.61243 1.61573 1.61773 1.62427 Alpha virt. eigenvalues -- 1.62649 1.63313 1.63807 1.64069 1.64194 Alpha virt. eigenvalues -- 1.65168 1.65734 1.66104 1.66389 1.66605 Alpha virt. eigenvalues -- 1.67037 1.67317 1.67633 1.68515 1.68581 Alpha virt. eigenvalues -- 1.69006 1.69611 1.69729 1.70583 1.70970 Alpha virt. eigenvalues -- 1.71995 1.72338 1.72696 1.72960 1.73691 Alpha virt. eigenvalues -- 1.73769 1.73993 1.74337 1.74625 1.75032 Alpha virt. eigenvalues -- 1.75891 1.76583 1.76831 1.77167 1.77305 Alpha virt. eigenvalues -- 1.77610 1.78133 1.78610 1.79115 1.79675 Alpha virt. eigenvalues -- 1.79850 1.79981 1.80745 1.80853 1.81994 Alpha virt. eigenvalues -- 1.82246 1.82608 1.83196 1.83538 1.83769 Alpha virt. eigenvalues -- 1.84345 1.85265 1.85511 1.85963 1.86200 Alpha virt. eigenvalues -- 1.86985 1.87848 1.88375 1.88501 1.88770 Alpha virt. eigenvalues -- 1.89731 1.90005 1.90463 1.90618 1.91702 Alpha virt. eigenvalues -- 1.91881 1.92809 1.93073 1.93932 1.94634 Alpha virt. eigenvalues -- 1.95330 1.96112 1.96363 1.96814 1.97872 Alpha virt. eigenvalues -- 1.98621 1.99866 2.00139 2.01003 2.01499 Alpha virt. eigenvalues -- 2.01977 2.02620 2.03377 2.04151 2.04412 Alpha virt. eigenvalues -- 2.04971 2.05562 2.06274 2.07737 2.08238 Alpha virt. eigenvalues -- 2.08547 2.09370 2.10137 2.10349 2.10762 Alpha virt. eigenvalues -- 2.11654 2.12841 2.13039 2.13361 2.13691 Alpha virt. eigenvalues -- 2.14007 2.14784 2.15605 2.15957 2.16737 Alpha virt. eigenvalues -- 2.17283 2.17678 2.19019 2.19390 2.20237 Alpha virt. eigenvalues -- 2.21033 2.21957 2.22570 2.22920 2.23526 Alpha virt. eigenvalues -- 2.23943 2.24641 2.25717 2.26092 2.26957 Alpha virt. eigenvalues -- 2.27196 2.27866 2.28157 2.29208 2.29466 Alpha virt. eigenvalues -- 2.29918 2.30448 2.31443 2.32527 2.33087 Alpha virt. eigenvalues -- 2.33874 2.33932 2.34605 2.35552 2.36473 Alpha virt. eigenvalues -- 2.36877 2.37151 2.38098 2.39157 2.39365 Alpha virt. eigenvalues -- 2.40205 2.41213 2.41605 2.42323 2.42947 Alpha virt. eigenvalues -- 2.44050 2.44143 2.45597 2.46256 2.46575 Alpha virt. eigenvalues -- 2.47142 2.47536 2.47885 2.48991 2.49923 Alpha virt. eigenvalues -- 2.50451 2.51658 2.52199 2.53357 2.53465 Alpha virt. eigenvalues -- 2.54603 2.54723 2.55259 2.56139 2.57943 Alpha virt. eigenvalues -- 2.58192 2.59360 2.60701 2.61920 2.62433 Alpha virt. eigenvalues -- 2.63373 2.64095 2.64604 2.65154 2.66173 Alpha virt. eigenvalues -- 2.66824 2.68506 2.68968 2.69111 2.70094 Alpha virt. eigenvalues -- 2.70846 2.71750 2.72437 2.72917 2.73367 Alpha virt. eigenvalues -- 2.74477 2.75029 2.76135 2.76590 2.77267 Alpha virt. eigenvalues -- 2.77819 2.78637 2.78930 2.80720 2.81415 Alpha virt. eigenvalues -- 2.83005 2.83407 2.84958 2.86178 2.88111 Alpha virt. eigenvalues -- 2.89435 2.89780 2.90333 2.91174 2.91295 Alpha virt. eigenvalues -- 2.91765 2.93254 2.94204 2.95076 2.95172 Alpha virt. eigenvalues -- 2.96582 2.97019 2.97585 2.98175 2.98836 Alpha virt. eigenvalues -- 2.99145 2.99765 3.00236 3.01053 3.01305 Alpha virt. eigenvalues -- 3.01654 3.03316 3.03998 3.04184 3.04818 Alpha virt. eigenvalues -- 3.05531 3.05765 3.06163 3.06939 3.07346 Alpha virt. eigenvalues -- 3.07956 3.08266 3.08546 3.10125 3.10713 Alpha virt. eigenvalues -- 3.11188 3.11803 3.12687 3.13102 3.13599 Alpha virt. eigenvalues -- 3.14685 3.14910 3.15244 3.15442 3.15755 Alpha virt. eigenvalues -- 3.16783 3.17401 3.17842 3.18831 3.18912 Alpha virt. eigenvalues -- 3.19283 3.19825 3.20096 3.20721 3.21102 Alpha virt. eigenvalues -- 3.21741 3.22299 3.22698 3.23318 3.24033 Alpha virt. eigenvalues -- 3.24287 3.25009 3.25361 3.26093 3.26831 Alpha virt. eigenvalues -- 3.27430 3.27979 3.28257 3.28873 3.29132 Alpha virt. eigenvalues -- 3.30052 3.31153 3.31485 3.32492 3.32680 Alpha virt. eigenvalues -- 3.33345 3.33680 3.34657 3.34881 3.35460 Alpha virt. eigenvalues -- 3.35845 3.36495 3.36779 3.37381 3.37724 Alpha virt. eigenvalues -- 3.38592 3.38911 3.39516 3.40410 3.41118 Alpha virt. eigenvalues -- 3.41538 3.42205 3.42742 3.43220 3.43490 Alpha virt. eigenvalues -- 3.44472 3.44712 3.45701 3.45964 3.46704 Alpha virt. eigenvalues -- 3.47136 3.47565 3.48319 3.48675 3.49134 Alpha virt. eigenvalues -- 3.49826 3.50616 3.51669 3.51872 3.52342 Alpha virt. eigenvalues -- 3.52920 3.53248 3.53832 3.54978 3.55479 Alpha virt. eigenvalues -- 3.56064 3.56539 3.56717 3.56908 3.57720 Alpha virt. eigenvalues -- 3.58945 3.59280 3.60193 3.60496 3.61286 Alpha virt. eigenvalues -- 3.61680 3.62031 3.62384 3.62770 3.63177 Alpha virt. eigenvalues -- 3.64157 3.64752 3.64961 3.65701 3.65957 Alpha virt. eigenvalues -- 3.66832 3.67228 3.67563 3.67634 3.68685 Alpha virt. eigenvalues -- 3.69726 3.70051 3.70683 3.71455 3.71879 Alpha virt. eigenvalues -- 3.72312 3.72974 3.73117 3.73977 3.74398 Alpha virt. eigenvalues -- 3.74617 3.75342 3.76122 3.76571 3.77178 Alpha virt. eigenvalues -- 3.77744 3.78437 3.78784 3.79234 3.79727 Alpha virt. eigenvalues -- 3.80219 3.81164 3.81521 3.82573 3.83334 Alpha virt. eigenvalues -- 3.83668 3.84045 3.85155 3.85791 3.86604 Alpha virt. eigenvalues -- 3.87034 3.88110 3.88623 3.89180 3.89899 Alpha virt. eigenvalues -- 3.90179 3.90373 3.90905 3.91825 3.92355 Alpha virt. eigenvalues -- 3.93649 3.94296 3.94792 3.95249 3.95695 Alpha virt. eigenvalues -- 3.96382 3.97309 3.97712 3.98196 3.98819 Alpha virt. eigenvalues -- 3.99532 3.99775 4.00659 4.00951 4.02219 Alpha virt. eigenvalues -- 4.03153 4.03653 4.04615 4.05488 4.05823 Alpha virt. eigenvalues -- 4.06589 4.06890 4.07723 4.08642 4.08916 Alpha virt. eigenvalues -- 4.09616 4.10057 4.10412 4.11242 4.11395 Alpha virt. eigenvalues -- 4.12353 4.13040 4.13484 4.14589 4.15054 Alpha virt. eigenvalues -- 4.15285 4.15684 4.16705 4.17252 4.17467 Alpha virt. eigenvalues -- 4.17974 4.19094 4.19835 4.20074 4.20912 Alpha virt. eigenvalues -- 4.21250 4.21459 4.22726 4.23297 4.24149 Alpha virt. eigenvalues -- 4.24268 4.24820 4.25130 4.25719 4.26373 Alpha virt. eigenvalues -- 4.27250 4.27779 4.27962 4.28168 4.28645 Alpha virt. eigenvalues -- 4.29222 4.30356 4.30916 4.31251 4.31654 Alpha virt. eigenvalues -- 4.33066 4.33458 4.33520 4.33876 4.34622 Alpha virt. eigenvalues -- 4.35175 4.35581 4.35857 4.37305 4.37565 Alpha virt. eigenvalues -- 4.37977 4.38496 4.39394 4.39861 4.40000 Alpha virt. eigenvalues -- 4.41573 4.41828 4.42406 4.42801 4.43299 Alpha virt. eigenvalues -- 4.44181 4.44848 4.45000 4.45731 4.46112 Alpha virt. eigenvalues -- 4.46721 4.47090 4.47998 4.49135 4.49894 Alpha virt. eigenvalues -- 4.50362 4.50894 4.51572 4.52455 4.52970 Alpha virt. eigenvalues -- 4.53224 4.55101 4.55400 4.55833 4.56227 Alpha virt. eigenvalues -- 4.56926 4.57569 4.58138 4.58670 4.59198 Alpha virt. eigenvalues -- 4.59922 4.60536 4.61226 4.61935 4.63195 Alpha virt. eigenvalues -- 4.63396 4.64566 4.65626 4.65882 4.66549 Alpha virt. eigenvalues -- 4.66756 4.67397 4.68221 4.68915 4.69421 Alpha virt. eigenvalues -- 4.69993 4.70743 4.71561 4.72395 4.73143 Alpha virt. eigenvalues -- 4.73944 4.74779 4.74829 4.76012 4.76850 Alpha virt. eigenvalues -- 4.77234 4.78084 4.78688 4.80022 4.80783 Alpha virt. eigenvalues -- 4.81876 4.82512 4.82982 4.84255 4.84746 Alpha virt. eigenvalues -- 4.85341 4.86497 4.86811 4.87392 4.89012 Alpha virt. eigenvalues -- 4.89300 4.90594 4.90865 4.91608 4.92248 Alpha virt. eigenvalues -- 4.92969 4.93183 4.93856 4.94837 4.95710 Alpha virt. eigenvalues -- 4.96738 4.98303 4.98871 5.00142 5.01215 Alpha virt. eigenvalues -- 5.01603 5.01917 5.03326 5.04219 5.04706 Alpha virt. eigenvalues -- 5.06055 5.06919 5.08148 5.09057 5.09804 Alpha virt. eigenvalues -- 5.10830 5.11060 5.11718 5.11977 5.12551 Alpha virt. eigenvalues -- 5.12956 5.14170 5.15516 5.16630 5.16895 Alpha virt. eigenvalues -- 5.17430 5.19170 5.19291 5.20062 5.21766 Alpha virt. eigenvalues -- 5.22820 5.23472 5.23937 5.24971 5.26246 Alpha virt. eigenvalues -- 5.26409 5.26843 5.27186 5.28770 5.30558 Alpha virt. eigenvalues -- 5.31164 5.32469 5.33008 5.33816 5.34716 Alpha virt. eigenvalues -- 5.35729 5.36405 5.37365 5.38076 5.38572 Alpha virt. eigenvalues -- 5.39623 5.39968 5.40517 5.40738 5.42300 Alpha virt. eigenvalues -- 5.42635 5.45236 5.45439 5.45808 5.47983 Alpha virt. eigenvalues -- 5.48498 5.49239 5.51092 5.51510 5.52660 Alpha virt. eigenvalues -- 5.53267 5.54809 5.55159 5.56757 5.57631 Alpha virt. eigenvalues -- 5.58857 5.59885 5.60460 5.61431 5.62833 Alpha virt. eigenvalues -- 5.63086 5.65339 5.66118 5.66274 5.67349 Alpha virt. eigenvalues -- 5.68979 5.70080 5.70760 5.71069 5.72592 Alpha virt. eigenvalues -- 5.74108 5.75774 5.76315 5.77018 5.77701 Alpha virt. eigenvalues -- 5.78909 5.79758 5.81143 5.81870 5.82407 Alpha virt. eigenvalues -- 5.84068 5.84970 5.85316 5.85811 5.86520 Alpha virt. eigenvalues -- 5.87781 5.89504 5.90027 5.90893 5.91730 Alpha virt. eigenvalues -- 5.93887 5.95727 5.97304 5.97910 5.99326 Alpha virt. eigenvalues -- 6.00282 6.01016 6.02798 6.06105 6.09301 Alpha virt. eigenvalues -- 6.10609 6.14372 6.18132 6.21175 6.25178 Alpha virt. eigenvalues -- 6.28841 6.30877 6.32697 6.34504 6.35019 Alpha virt. eigenvalues -- 6.52485 6.58412 6.65295 6.69604 6.73792 Alpha virt. eigenvalues -- 6.77670 6.85138 6.87576 6.88416 6.91375 Alpha virt. eigenvalues -- 6.99674 7.00357 7.00595 7.01047 7.02263 Alpha virt. eigenvalues -- 7.02494 7.02641 7.03073 7.03409 7.03503 Alpha virt. eigenvalues -- 7.03959 7.04026 7.04381 7.05479 7.08116 Alpha virt. eigenvalues -- 7.12007 7.12531 7.14044 7.14930 7.16179 Alpha virt. eigenvalues -- 7.18083 7.21296 7.23367 7.23854 7.24506 Alpha virt. eigenvalues -- 7.25689 7.28626 7.31635 7.32991 7.34395 Alpha virt. eigenvalues -- 7.41554 7.45689 7.48332 7.48790 7.49893 Alpha virt. eigenvalues -- 7.50139 7.50967 7.56343 7.57733 7.59160 Alpha virt. eigenvalues -- 7.60189 7.60632 7.74811 7.82647 7.83780 Alpha virt. eigenvalues -- 7.87113 7.88997 7.90905 8.27727 8.33260 Alpha virt. eigenvalues -- 8.33972 8.44235 8.51226 8.53331 8.66321 Alpha virt. eigenvalues -- 8.68666 8.69766 8.71576 8.72810 8.76531 Alpha virt. eigenvalues -- 8.81890 8.85249 8.98968 9.00894 9.01390 Alpha virt. eigenvalues -- 9.07403 9.11051 9.12449 9.16568 9.21314 Alpha virt. eigenvalues -- 9.22470 9.26468 9.30448 9.31939 11.21621 Alpha virt. eigenvalues -- 11.24732 11.67746 15.90134 23.37913 23.43332 Alpha virt. eigenvalues -- 23.53022 23.56972 23.61072 23.64616 23.71843 Alpha virt. eigenvalues -- 23.77824 23.89399 23.90507 23.96562 23.99164 Alpha virt. eigenvalues -- 24.02089 24.07311 27.09728 44.67647 44.78612 Alpha virt. eigenvalues -- 45.08237 45.17969 57.82227 58.04208 58.18266 Alpha virt. eigenvalues -- 58.20208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.427976 0.128307 -0.056387 -0.116398 0.001673 -0.029687 2 C 0.128307 6.654224 0.213411 0.174015 -0.119356 -0.159991 3 H -0.056387 0.213411 1.347340 -0.228979 -0.224557 -0.021845 4 H -0.116398 0.174015 -0.228979 0.784609 0.007004 0.015153 5 C 0.001673 -0.119356 -0.224557 0.007004 6.126313 0.280481 6 H -0.029687 -0.159991 -0.021845 0.015153 0.280481 0.939960 7 C 0.032520 0.064928 -0.000469 0.011930 -0.002652 -0.044366 8 H -0.012037 -0.010741 0.003939 -0.004084 0.024061 -0.031403 9 C -0.006241 0.013953 0.001396 -0.002906 -0.083592 0.017224 10 H 0.007517 0.007332 0.004590 -0.000858 0.002017 0.003526 11 C 0.038122 -0.068218 -0.018655 0.015511 0.012371 0.014651 12 C -0.032103 -0.002670 -0.004659 0.000692 -0.002387 -0.000494 13 H -0.012856 -0.002273 0.001140 0.000027 -0.001044 -0.000110 14 C -0.048927 -0.015076 -0.003648 0.002308 -0.002710 0.000317 15 H -0.002993 0.000696 -0.000053 0.000019 0.000225 0.000005 16 C -0.002547 -0.083267 0.086639 -0.034999 -0.004330 -0.000849 17 H -0.005555 0.001337 0.027199 -0.003170 0.005623 0.000374 18 C -0.113795 -0.007146 -0.025026 0.003556 -0.004938 -0.001040 19 H -0.027942 0.018625 0.000982 -0.003008 0.002360 0.001030 20 H 0.007524 -0.007039 -0.000376 -0.002064 -0.000319 0.000004 21 C 0.071250 -0.021110 -0.083149 0.025409 -0.001086 0.004523 22 H 0.006468 -0.005430 0.005531 -0.009027 -0.005414 0.001510 23 O -0.274457 -0.030727 -0.027411 -0.031309 -0.115314 -0.073043 24 H -0.008850 0.005738 0.004009 0.001439 0.005064 0.015752 25 H 0.049491 -0.181277 -0.045870 0.040165 0.017612 -0.003766 26 O -0.022504 0.068015 -0.010193 0.000441 -0.116387 -0.089589 27 C 0.020914 0.007165 -0.005279 0.000874 0.006171 -0.023908 28 H -0.000985 -0.000165 -0.000024 -0.000063 0.002372 -0.000315 29 H 0.000499 0.000645 0.000266 -0.000056 0.004098 -0.000657 30 H -0.000620 -0.001795 0.000208 0.000025 0.004371 0.000409 31 C 0.007882 0.047195 -0.015350 0.030812 -0.556758 -0.125682 32 H 0.000319 0.016606 0.008765 -0.002511 -0.019640 -0.032769 33 H 0.005591 0.017822 -0.026295 0.008049 -0.032112 -0.003813 34 H -0.002536 0.018738 0.013416 -0.000722 -0.098226 -0.010522 35 O -0.011437 -0.001303 -0.000062 -0.000187 0.003176 -0.003035 36 H 0.003047 -0.000225 -0.000016 0.000008 -0.001157 -0.000054 37 Cl -0.124189 0.038925 0.012840 -0.088594 0.015276 0.000722 38 H 0.005291 0.000872 -0.000034 -0.000006 0.000513 0.000060 39 Br -0.054394 -0.004787 -0.001860 0.000205 0.000559 0.000051 40 O 0.002849 -0.000396 -0.001649 0.000396 -0.000451 -0.000035 41 C 0.001205 0.002598 -0.000073 0.000166 -0.000097 -0.000007 42 H -0.000030 0.000019 0.000034 0.000002 -0.000001 0.000000 43 H 0.000989 -0.002375 0.000436 -0.000112 -0.000068 -0.000002 44 H -0.001109 -0.000340 -0.000211 -0.000063 0.000019 0.000000 45 H 0.000953 0.000005 -0.000105 -0.000006 -0.000001 0.000000 46 B 0.002375 0.034827 -0.024237 0.002426 -0.015732 -0.003618 47 F 0.011237 -0.021296 0.015019 -0.000573 0.002658 0.000651 48 F 0.004135 -0.005584 0.011223 -0.000401 -0.001238 0.001480 49 F 0.000247 0.000040 0.000160 0.000009 -0.000114 -0.000001 50 F -0.007099 -0.062954 0.032035 -0.009810 0.007916 0.000902 7 8 9 10 11 12 1 C 0.032520 -0.012037 -0.006241 0.007517 0.038122 -0.032103 2 C 0.064928 -0.010741 0.013953 0.007332 -0.068218 -0.002670 3 H -0.000469 0.003939 0.001396 0.004590 -0.018655 -0.004659 4 H 0.011930 -0.004084 -0.002906 -0.000858 0.015511 0.000692 5 C -0.002652 0.024061 -0.083592 0.002017 0.012371 -0.002387 6 H -0.044366 -0.031403 0.017224 0.003526 0.014651 -0.000494 7 C 6.805164 0.288348 0.021980 -0.100303 -0.393018 0.045123 8 H 0.288348 0.877666 -0.211603 0.007111 -0.081843 -0.009273 9 C 0.021980 -0.211603 7.335024 0.140410 -0.372261 0.169261 10 H -0.100303 0.007111 0.140410 0.928509 -0.108572 -0.015582 11 C -0.393018 -0.081843 -0.372261 -0.108572 6.585050 -0.116996 12 C 0.045123 -0.009273 0.169261 -0.015582 -0.116996 6.066424 13 H -0.011577 -0.000726 -0.067081 -0.012684 0.010495 0.271228 14 C -0.011663 -0.000862 -0.009522 -0.000352 0.019761 0.221827 15 H -0.000992 0.000004 -0.008952 -0.002312 -0.027112 0.047491 16 C -0.004454 -0.000404 -0.028950 0.001890 -0.143730 -0.046590 17 H -0.008369 -0.000596 -0.027607 -0.003329 0.030657 -0.064043 18 C -0.003238 0.000656 0.000978 0.000028 -0.059332 0.008379 19 H 0.000685 -0.000136 0.000264 -0.000236 -0.008358 0.001984 20 H -0.000420 0.000076 0.000469 0.000031 0.010073 -0.001655 21 C 0.003366 0.012149 0.038798 0.001143 -0.012312 0.009066 22 H 0.001716 0.001512 -0.000752 0.000395 -0.001268 -0.012832 23 O -0.097837 -0.031992 -0.081216 -0.145653 -0.011948 -0.007650 24 H -0.140192 0.025173 -0.249674 0.026836 0.346647 -0.157577 25 H -0.037159 -0.019258 -0.090647 -0.004706 0.010692 -0.001226 26 O -0.162185 -0.009204 0.114012 -0.039307 -0.076640 0.001761 27 C -0.941011 -0.158081 0.139239 0.031245 -0.004285 0.001293 28 H -0.020938 -0.002399 0.007101 -0.011439 -0.001555 0.000172 29 H -0.044266 -0.017769 0.010641 0.002080 0.003854 -0.000479 30 H -0.039283 0.009798 -0.012153 0.007090 -0.003319 -0.000427 31 C -0.002048 0.008696 0.003694 -0.000727 -0.000727 -0.000602 32 H 0.008957 -0.001869 0.001224 0.000537 0.000414 -0.000034 33 H 0.001513 -0.000148 -0.000042 -0.000190 0.000052 0.000036 34 H -0.003387 0.000481 -0.001754 -0.000666 0.000978 0.000033 35 O 0.033333 -0.015120 -0.562365 -0.116802 0.163283 0.049575 36 H -0.026863 0.017127 -0.009968 0.022518 0.020811 -0.005100 37 Cl -0.002138 0.000967 0.001775 0.000206 0.000732 0.000816 38 H -0.001630 0.000421 -0.030208 0.030857 -0.019724 0.230404 39 Br -0.001944 0.000118 0.007329 0.000134 0.053595 -0.140486 40 O 0.000142 0.000021 -0.001835 0.000300 0.003743 -0.014966 41 C 0.000053 0.000000 -0.000044 -0.000074 -0.004540 0.002772 42 H 0.000003 0.000000 -0.000011 -0.000002 -0.000077 0.000016 43 H -0.000119 -0.000001 -0.000051 0.000049 0.002342 -0.001541 44 H 0.000002 0.000000 -0.000039 -0.000003 -0.000451 0.000442 45 H -0.000001 0.000000 0.000030 -0.000019 -0.000656 0.000888 46 B 0.010660 -0.000144 0.026630 0.012710 -0.010456 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-0.001093 0.016917 0.000591 20 H -0.003341 -0.002790 0.015001 -0.012936 -0.001179 -0.000069 21 C -0.003427 -0.001169 -0.007661 0.015949 -0.001289 0.000357 22 H 0.000055 0.000206 0.000070 0.000643 -0.000040 0.000017 23 O 0.015623 -0.001481 0.003111 -0.080650 0.018791 0.011093 24 H 0.000045 -0.000030 -0.000298 -0.003860 0.002404 0.000077 25 H -0.000029 -0.000006 -0.000046 0.000791 0.001082 -0.000048 26 O -0.000362 0.000022 -0.000055 0.000347 -0.004244 -0.000352 27 C 0.000000 0.000000 0.000000 0.001107 -0.000634 0.000518 28 H 0.000000 0.000000 0.000000 -0.000024 -0.000014 0.000032 29 H 0.000000 0.000000 0.000000 0.000034 -0.000002 0.000006 30 H 0.000000 0.000000 0.000000 -0.000112 0.000221 -0.000169 31 C 0.000012 -0.000002 0.000000 0.007355 0.000345 -0.013747 32 H 0.000000 0.000000 0.000000 0.000039 -0.000187 0.000783 33 H -0.000001 0.000000 0.000000 0.000312 -0.000083 -0.000509 34 H -0.000001 0.000002 0.000000 -0.001041 -0.000115 0.011487 35 O -0.000010 0.000001 -0.000012 -0.000417 0.000518 0.000084 36 H 0.000000 0.000000 0.000000 -0.000086 -0.000077 0.000016 37 Cl -0.000126 0.000733 -0.000151 -0.000246 0.000200 -0.000135 38 H -0.000029 0.000013 0.000033 0.001988 -0.003249 -0.000072 39 Br 0.001314 -0.001025 0.003961 0.001233 -0.001844 0.000100 40 O -0.029766 -0.034713 0.039613 0.027177 -0.007824 -0.000003 41 C 0.099711 0.372284 -0.065539 -0.010286 -0.016829 0.001498 42 H 0.029539 0.000939 0.017858 -0.001938 0.001853 0.000090 43 H 0.777978 -0.005556 0.008151 -0.005006 0.010749 -0.001430 44 H -0.005556 0.412822 0.011467 0.003130 -0.001597 0.000020 45 H 0.008151 0.011467 0.753038 -0.004038 -0.000207 0.000025 46 B -0.005006 0.003130 -0.004038 3.808429 0.123671 0.279366 47 F 0.010749 -0.001597 -0.000207 0.123671 9.408836 -0.021428 48 F -0.001430 0.000020 0.000025 0.279366 -0.021428 9.211470 49 F 0.016441 -0.002159 0.000039 0.250575 -0.014544 -0.029290 50 F -0.011435 -0.004509 -0.000431 0.133924 0.011136 -0.029405 49 50 1 C 0.000247 -0.007099 2 C 0.000040 -0.062954 3 H 0.000160 0.032035 4 H 0.000009 -0.009810 5 C -0.000114 0.007916 6 H -0.000001 0.000902 7 C -0.000087 -0.003030 8 H -0.000003 0.000039 9 C 0.000018 -0.007990 10 H -0.000081 -0.000436 11 C 0.000568 0.005872 12 C 0.000121 -0.002169 13 H -0.000037 0.002568 14 C -0.000331 0.000131 15 H -0.000044 0.000073 16 C 0.001006 0.013736 17 H 0.003154 0.051753 18 C -0.000779 -0.038090 19 H -0.000880 0.034101 20 H -0.000003 -0.003413 21 C -0.000239 -0.016311 22 H 0.000012 -0.000046 23 O 0.004805 0.018340 24 H 0.000009 0.001404 25 H 0.000007 0.001072 26 O 0.000728 -0.003980 27 C -0.000004 -0.000341 28 H 0.000000 -0.000002 29 H 0.000000 0.000002 30 H 0.000003 0.000039 31 C -0.000036 -0.003317 32 H -0.000011 0.000145 33 H 0.000000 -0.000928 34 H 0.000065 0.003093 35 O 0.000000 0.000030 36 H 0.000000 0.000020 37 Cl 0.000019 0.000363 38 H -0.000013 -0.000225 39 Br 0.000004 -0.000908 40 O -0.001086 0.003934 41 C -0.008230 0.008730 42 H 0.000903 0.002571 43 H 0.016441 -0.011435 44 H -0.002159 -0.004509 45 H 0.000039 -0.000431 46 B 0.250575 0.133924 47 F -0.014544 0.011136 48 F -0.029290 -0.029405 49 F 9.218410 -0.017688 50 F -0.017688 9.323069 Mulliken charges: 1 1 C 0.137296 2 C -0.720498 3 H 0.035889 4 H 0.414653 5 C 0.877750 6 H 0.361816 7 C 0.781646 8 H 0.341394 9 C -0.173545 10 H 0.330595 11 C 0.189617 12 C -0.478250 13 H 0.273295 14 C -0.159762 15 H 0.381240 16 C 0.304202 17 H 0.311440 18 C -0.594686 19 H 0.315409 20 H 0.336942 21 C 0.309243 22 H 0.239890 23 O -0.779364 24 H 0.478432 25 H 0.327744 26 O -0.356528 27 C -1.758278 28 H 0.269089 29 H 0.300607 30 H 0.323919 31 C -1.479723 32 H 0.267390 33 H 0.285508 34 H 0.223149 35 O -0.560861 36 H 0.135588 37 Cl -0.392355 38 H 0.184524 39 Br -0.296874 40 O -0.322670 41 C -0.297475 42 H 0.238727 43 H 0.081703 44 H 0.250748 45 H 0.158108 46 B 0.651819 47 F -0.468343 48 F -0.426000 49 F -0.421685 50 F -0.432479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465040 2 C -0.269956 5 C 1.239567 7 C 1.123041 9 C 0.157049 11 C 0.668049 12 C -0.020431 14 C 0.221478 16 C 0.615642 18 C 0.057666 21 C 0.549133 23 O -0.779364 26 O -0.356528 27 C -0.864663 31 C -0.703676 35 O -0.425272 37 Cl -0.392355 39 Br -0.296874 40 O -0.164562 41 C 0.273703 46 B 0.651819 47 F -0.468343 48 F -0.426000 49 F -0.421685 50 F -0.432479 APT charges: 1 1 C 0.551079 2 C -0.111521 3 H 0.046599 4 H 0.021229 5 C 0.762480 6 H -0.085336 7 C 0.601763 8 H -0.061730 9 C 0.587487 10 H -0.069676 11 C 0.548234 12 C -0.001588 13 H 0.008559 14 C 0.269733 15 H 0.040746 16 C 1.316397 17 H 0.112222 18 C -0.192570 19 H 0.067442 20 H 0.053349 21 C 0.506773 22 H -0.006713 23 O -1.198537 24 H -0.040361 25 H -0.031112 26 O -1.059409 27 C -0.021201 28 H -0.000212 29 H -0.008344 30 H -0.011317 31 C -0.004044 32 H -0.020846 33 H -0.006727 34 H 0.009184 35 O -0.838511 36 H 0.336273 37 Cl -0.423748 38 H 0.047687 39 Br -0.330762 40 O -1.081779 41 C 0.460532 42 H -0.007774 43 H 0.063721 44 H -0.002481 45 H 0.320770 46 B 2.275165 47 F -0.874691 48 F -0.820458 49 F -0.829240 50 F -0.866734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.519967 2 C -0.043693 5 C 0.677144 7 C 0.540032 9 C 0.517811 11 C 0.507873 12 C 0.054659 14 C 0.310479 16 C 1.428619 18 C -0.071779 21 C 0.500060 23 O -1.198537 26 O -1.059409 27 C -0.041074 31 C -0.022434 35 O -0.502239 37 Cl -0.423748 39 Br -0.330762 40 O -0.761009 41 C 0.513998 46 B 2.275165 47 F -0.874691 48 F -0.820458 49 F -0.829240 50 F -0.866734 Electronic spatial extent (au): = 10321.6332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.5530 Y= -10.4068 Z= 2.1888 Tot= 14.9819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.7271 YY= -193.0924 ZZ= -166.9649 XY= 43.3231 XZ= -11.0306 YZ= 14.6094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.2010 YY= -23.1642 ZZ= 2.9632 XY= 43.3231 XZ= -11.0306 YZ= 14.6094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.8628 YYY= -122.6051 ZZZ= -63.0413 XYY= 106.3765 XXY= -6.2401 XXZ= -3.5940 XZZ= 8.1167 YZZ= -44.7463 YYZ= 34.5864 XYZ= -40.4460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5033.7289 YYYY= -4768.6039 ZZZZ= -2666.9693 XXXY= 170.6378 XXXZ= -55.6783 YYYX= 261.0936 YYYZ= 166.3965 ZZZX= -14.4669 ZZZY= 88.7917 XXYY= -1461.4178 XXZZ= -1254.8716 YYZZ= -1174.2846 XXYZ= 38.7947 YYXZ= -31.5499 ZZXY= 27.9190 N-N= 3.499342403355D+03 E-N=-1.724029468364D+04 KE= 4.298384997268D+03 Exact polarizability: 325.476 11.589 311.066 -1.187 8.566 311.348 Approx polarizability: 253.955 2.144 254.825 2.238 0.419 256.771 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 --- -380.4390 -3.2518 -2.4435 -0.0083 0.0113 0.0115 Low frequencies --- 7.4645 18.0689 31.8405 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 293.9784010 541.0826021 694.3416421 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 -- -380.4388 17.8587 31.5929 Red. masses -- 7.5176 8.1135 8.3534 Frc consts -- 0.6411 0.0015 0.0049 IR Inten -- 848.3934 8.4589 3.4098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.03 -0.03 0.06 -0.03 0.00 0.00 2 6 0.00 -0.01 0.01 0.04 -0.04 0.11 -0.02 0.01 0.00 3 1 0.00 -0.01 0.01 0.03 -0.02 0.14 -0.02 0.01 -0.01 4 1 -0.03 0.00 0.01 0.06 -0.08 0.11 -0.02 0.03 0.00 5 6 0.00 0.00 0.00 0.03 -0.02 0.10 -0.03 0.01 0.02 6 1 -0.01 0.00 0.00 0.05 -0.05 0.05 -0.05 0.04 0.06 7 6 0.00 0.00 0.00 -0.02 0.08 0.00 0.01 -0.06 0.09 8 1 0.00 0.01 0.00 -0.03 0.02 -0.04 0.05 -0.01 0.11 9 6 0.01 -0.01 0.00 -0.03 0.13 -0.01 -0.02 -0.07 0.06 10 1 0.01 -0.01 -0.01 -0.02 0.18 0.04 -0.06 -0.11 0.03 11 6 -0.02 0.01 0.04 -0.02 0.07 0.00 -0.02 -0.01 0.02 12 6 -0.01 0.06 0.06 -0.02 0.09 0.01 -0.05 0.02 0.00 13 1 -0.02 0.07 0.07 -0.01 0.12 0.04 -0.08 0.02 0.02 14 6 0.07 0.06 -0.04 0.00 0.06 0.03 -0.04 0.02 -0.02 15 1 0.10 -0.17 -0.15 -0.01 0.08 0.04 -0.07 0.04 -0.03 16 6 0.46 0.39 -0.12 0.01 0.03 0.07 -0.03 0.01 0.01 17 1 0.00 0.00 0.03 0.00 0.04 0.09 -0.02 0.03 0.02 18 6 0.06 0.06 0.01 0.02 -0.01 0.08 -0.02 -0.02 0.01 19 1 -0.01 0.02 0.02 0.01 -0.02 0.11 -0.01 -0.02 0.03 20 1 0.00 0.10 0.22 0.02 -0.01 0.07 -0.02 -0.03 0.01 21 6 0.00 0.02 -0.07 0.04 -0.04 0.05 -0.03 -0.03 0.00 22 1 0.01 0.02 -0.06 0.04 -0.04 0.01 -0.04 -0.03 -0.03 23 8 -0.13 -0.06 0.03 0.01 0.03 0.06 -0.04 0.00 0.00 24 1 -0.01 -0.02 0.00 -0.03 0.03 -0.04 0.03 0.02 0.02 25 1 -0.01 0.00 0.10 0.04 -0.04 0.02 -0.05 0.00 0.00 26 8 -0.02 -0.01 0.00 0.00 0.06 0.08 -0.02 -0.05 0.03 27 6 0.00 0.00 0.00 -0.04 0.14 -0.04 0.02 -0.14 0.16 28 1 0.00 0.00 0.00 -0.07 0.16 -0.11 0.05 -0.14 0.21 29 1 0.00 0.00 0.00 -0.04 0.11 -0.04 0.04 -0.13 0.18 30 1 0.00 0.00 0.00 -0.03 0.21 -0.01 -0.02 -0.20 0.14 31 6 0.00 0.00 0.00 0.04 -0.04 0.18 -0.02 0.04 -0.03 32 1 -0.01 0.00 0.00 0.03 -0.02 0.17 -0.03 0.04 -0.01 33 1 0.00 0.00 0.00 0.06 -0.10 0.20 -0.02 0.09 -0.05 34 1 0.00 0.00 0.00 0.02 0.00 0.24 0.00 0.01 -0.08 35 8 -0.01 -0.01 -0.01 -0.06 0.16 -0.08 0.01 -0.09 0.11 36 1 -0.02 -0.02 0.01 -0.07 0.21 -0.09 0.00 -0.14 0.13 37 17 0.01 0.00 -0.02 0.07 -0.11 0.06 -0.01 -0.06 0.01 38 1 0.00 0.08 0.03 -0.03 0.11 -0.02 -0.05 0.03 -0.02 39 35 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.06 40 8 -0.21 -0.22 0.09 -0.01 0.05 0.10 -0.01 0.01 0.03 41 6 -0.06 -0.10 0.02 -0.04 0.04 0.11 0.09 -0.01 0.19 42 1 0.07 -0.33 -0.06 -0.06 0.07 0.11 0.08 0.00 0.19 43 1 -0.02 -0.02 -0.02 -0.05 0.02 0.11 0.07 0.08 0.30 44 1 -0.01 -0.07 0.00 -0.04 0.03 0.11 0.19 -0.12 0.21 45 1 -0.23 -0.33 0.10 0.00 0.07 0.10 0.00 -0.07 -0.06 46 5 0.00 0.00 0.00 -0.02 -0.10 -0.16 0.06 0.07 -0.07 47 9 0.00 0.00 0.00 0.04 -0.12 -0.10 0.26 0.27 -0.11 48 9 0.00 0.00 0.00 -0.03 -0.08 -0.27 0.10 -0.14 -0.22 49 9 0.00 0.00 0.00 0.04 -0.11 -0.16 -0.11 0.14 0.09 50 9 0.00 0.00 0.00 -0.12 -0.11 -0.11 -0.03 0.03 -0.03 4 5 6 A A A Frequencies -- 35.9763 43.0351 53.2339 Red. masses -- 8.2373 8.6507 6.2579 Frc consts -- 0.0063 0.0094 0.0104 IR Inten -- 1.3413 2.8653 2.6043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.02 0.03 -0.01 0.03 -0.04 0.02 2 6 -0.01 0.02 -0.01 0.02 0.09 -0.04 0.06 -0.01 0.01 3 1 0.05 0.02 0.00 0.07 0.08 -0.05 0.10 0.00 0.03 4 1 -0.03 0.01 -0.01 0.00 0.10 -0.04 0.04 -0.03 0.01 5 6 -0.03 0.08 -0.05 -0.01 0.15 -0.06 0.03 0.06 -0.03 6 1 -0.12 0.12 -0.01 -0.09 0.18 -0.03 -0.03 0.06 -0.05 7 6 0.01 -0.02 0.06 0.01 0.07 0.01 -0.05 0.06 -0.05 8 1 0.01 0.04 0.10 0.00 0.10 0.03 -0.14 0.01 -0.04 9 6 0.01 -0.10 0.05 0.01 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 -0.16 -0.01 0.02 0.00 -0.02 0.08 -0.03 -0.03 11 6 0.01 -0.04 0.02 0.01 0.03 -0.01 0.01 -0.09 0.03 12 6 -0.02 -0.01 0.01 0.01 0.04 0.00 0.04 -0.13 0.04 13 1 -0.05 -0.02 0.02 0.01 0.05 0.01 0.06 -0.18 -0.02 14 6 -0.03 0.03 -0.01 0.02 0.02 0.01 0.02 -0.08 0.01 15 1 -0.07 0.07 -0.01 0.02 0.03 0.01 0.00 -0.09 -0.01 16 6 -0.04 0.00 0.03 0.03 0.01 0.04 -0.01 -0.06 -0.02 17 1 -0.06 0.00 0.06 0.05 0.03 0.05 -0.03 -0.09 -0.03 18 6 -0.03 -0.05 0.04 0.03 -0.03 0.04 0.00 -0.02 -0.03 19 1 -0.03 -0.06 0.07 0.05 -0.03 0.07 -0.03 -0.04 -0.04 20 1 -0.03 -0.05 0.03 0.03 -0.07 0.05 0.00 0.02 -0.04 21 6 -0.02 -0.07 0.00 -0.01 -0.04 0.00 0.04 -0.03 -0.01 22 1 -0.03 -0.08 -0.05 -0.04 -0.06 -0.04 0.05 -0.02 -0.02 23 8 -0.02 -0.04 0.01 0.01 0.03 -0.01 0.03 -0.08 0.02 24 1 0.05 -0.02 0.03 0.02 0.03 0.00 -0.04 -0.10 0.05 25 1 -0.07 -0.02 0.02 -0.07 0.04 -0.02 0.02 -0.04 0.05 26 8 0.02 0.01 -0.03 0.02 0.09 -0.05 0.05 0.09 -0.04 27 6 0.01 -0.06 0.12 0.00 0.06 0.03 -0.09 0.20 -0.13 28 1 0.01 -0.08 0.19 -0.01 0.05 0.08 -0.18 0.18 -0.14 29 1 0.01 -0.01 0.12 0.00 0.10 0.03 -0.12 0.26 -0.17 30 1 0.01 -0.13 0.08 0.01 0.02 0.01 0.01 0.25 -0.13 31 6 0.02 0.18 -0.16 0.04 0.24 -0.15 0.08 0.13 -0.05 32 1 0.00 0.23 -0.17 0.01 0.29 -0.15 0.05 0.18 -0.08 33 1 -0.01 0.26 -0.18 0.02 0.30 -0.16 0.07 0.11 -0.04 34 1 0.11 0.14 -0.22 0.12 0.21 -0.19 0.15 0.13 -0.03 35 8 0.02 -0.15 0.15 0.00 0.00 0.05 -0.05 -0.06 0.04 36 1 0.03 -0.19 0.15 0.00 -0.02 0.05 -0.02 -0.02 0.00 37 17 0.00 -0.16 0.02 0.00 -0.12 0.02 0.07 -0.03 -0.01 38 1 0.00 0.01 0.00 0.01 0.04 -0.02 0.07 -0.16 0.10 39 35 0.05 0.07 -0.06 0.02 0.00 -0.02 0.07 0.00 0.05 40 8 -0.07 0.03 0.06 0.07 -0.01 0.08 -0.07 -0.04 -0.08 41 6 -0.10 0.02 0.07 0.07 -0.01 0.09 -0.11 -0.05 -0.08 42 1 -0.08 0.04 0.12 0.08 -0.01 0.11 -0.18 -0.03 -0.15 43 1 -0.08 0.02 0.02 0.08 0.00 0.08 -0.15 -0.10 0.00 44 1 -0.15 0.00 0.07 0.05 -0.02 0.09 -0.03 -0.03 -0.08 45 1 -0.07 0.04 0.07 0.06 -0.02 0.10 -0.05 -0.01 -0.11 46 5 0.01 0.03 -0.02 -0.07 -0.08 0.01 -0.09 0.03 0.02 47 9 -0.10 -0.11 0.04 -0.05 -0.09 0.04 0.00 0.12 0.00 48 9 -0.06 0.26 -0.06 -0.02 -0.25 0.18 -0.09 -0.02 -0.11 49 9 0.25 0.00 -0.07 -0.31 -0.11 -0.15 -0.11 0.07 0.13 50 9 -0.06 -0.01 0.01 0.07 0.14 -0.04 -0.17 -0.04 0.05 7 8 9 A A A Frequencies -- 60.2725 65.2166 66.7438 Red. masses -- 3.3776 6.6407 10.1371 Frc consts -- 0.0072 0.0166 0.0266 IR Inten -- 9.1418 6.4281 5.3154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.04 0.02 -0.02 -0.05 0.03 0.01 2 6 -0.02 0.01 0.01 0.04 0.02 -0.01 -0.05 0.02 0.00 3 1 -0.01 0.01 0.01 0.07 0.03 0.02 -0.04 0.03 0.03 4 1 -0.02 0.00 0.01 0.02 -0.02 -0.01 -0.07 0.00 0.01 5 6 -0.02 0.01 0.00 0.02 0.08 -0.05 -0.06 0.05 -0.02 6 1 -0.03 0.01 0.01 -0.07 0.11 -0.02 -0.08 0.05 -0.03 7 6 -0.01 0.01 0.01 0.10 0.02 0.03 -0.08 0.04 -0.02 8 1 0.00 0.01 0.01 0.17 0.09 0.04 -0.14 0.02 -0.01 9 6 -0.01 0.01 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.02 10 1 -0.01 0.01 0.01 0.00 0.03 -0.01 -0.01 -0.03 -0.02 11 6 -0.01 0.02 0.01 0.05 0.07 -0.05 -0.05 -0.01 0.03 12 6 -0.01 0.02 0.01 0.02 0.12 -0.05 -0.04 -0.04 0.02 13 1 0.00 0.02 0.01 0.01 0.18 0.01 -0.05 -0.08 -0.01 14 6 -0.01 0.02 0.02 0.04 0.04 -0.01 -0.04 0.00 -0.03 15 1 -0.01 0.03 0.03 0.10 0.03 0.03 -0.10 0.02 -0.07 16 6 -0.01 0.01 0.03 0.06 0.04 0.01 -0.03 0.00 -0.02 17 1 0.00 0.02 0.03 0.05 0.04 0.02 -0.03 0.00 -0.02 18 6 -0.02 -0.01 0.03 0.06 0.02 0.01 -0.01 0.00 -0.03 19 1 -0.01 -0.01 0.04 0.08 0.03 0.02 0.02 0.02 -0.04 20 1 -0.02 -0.02 0.04 0.06 -0.01 0.01 -0.01 -0.03 -0.03 21 6 -0.02 -0.02 0.01 0.03 0.03 0.01 -0.05 0.05 0.01 22 1 -0.03 -0.03 -0.02 0.03 0.03 0.04 -0.05 0.04 0.06 23 8 -0.02 0.01 0.01 0.05 0.05 -0.01 -0.05 0.01 0.01 24 1 -0.01 0.02 0.01 0.08 0.06 -0.08 -0.06 0.00 0.05 25 1 -0.04 0.00 -0.01 0.05 0.02 -0.03 -0.04 0.03 0.02 26 8 -0.02 0.01 0.01 0.05 0.03 -0.04 -0.04 0.05 -0.02 27 6 0.00 -0.01 0.02 0.11 -0.09 0.13 -0.10 0.11 -0.08 28 1 0.00 -0.01 0.02 0.17 -0.10 0.19 -0.14 0.10 -0.08 29 1 0.00 -0.01 0.02 0.15 -0.10 0.17 -0.13 0.15 -0.11 30 1 -0.01 -0.01 0.01 0.03 -0.17 0.12 -0.03 0.14 -0.09 31 6 -0.02 0.02 -0.01 0.07 0.17 -0.14 -0.04 0.07 -0.04 32 1 -0.02 0.03 -0.01 0.04 0.22 -0.15 -0.05 0.09 -0.05 33 1 -0.02 0.03 -0.01 0.05 0.23 -0.16 -0.05 0.07 -0.04 34 1 -0.01 0.02 -0.01 0.16 0.13 -0.19 -0.01 0.07 -0.03 35 8 -0.01 0.01 0.01 0.07 0.05 -0.03 -0.05 -0.04 0.07 36 1 -0.01 0.01 0.01 0.04 0.02 0.01 -0.03 -0.04 0.05 37 17 -0.01 -0.08 0.02 0.00 0.07 0.00 -0.08 0.15 -0.02 38 1 0.00 0.02 0.01 -0.01 0.14 -0.12 -0.04 -0.06 0.05 39 35 0.00 0.03 0.01 -0.08 -0.10 0.00 0.07 0.10 -0.07 40 8 0.01 0.01 0.05 0.03 0.06 0.03 -0.02 -0.01 -0.03 41 6 -0.13 0.05 -0.27 -0.08 0.05 -0.02 0.10 -0.03 0.16 42 1 -0.01 -0.01 -0.17 -0.14 0.09 -0.06 0.09 -0.02 0.17 43 1 -0.03 -0.06 -0.60 -0.10 -0.04 0.00 0.08 0.08 0.29 44 1 -0.45 0.23 -0.30 -0.07 0.09 -0.02 0.22 -0.16 0.18 45 1 -0.04 0.12 0.25 0.03 0.12 0.08 0.00 -0.10 -0.15 46 5 0.06 -0.02 0.00 -0.06 -0.08 0.04 0.08 -0.20 0.06 47 9 0.04 0.05 -0.08 -0.04 -0.02 0.00 0.04 -0.13 -0.03 48 9 0.07 -0.06 0.03 -0.07 -0.04 -0.07 0.07 -0.17 0.06 49 9 0.01 0.01 0.07 0.01 -0.04 0.17 0.11 -0.16 0.20 50 9 0.11 -0.08 -0.04 -0.13 -0.20 0.06 0.10 -0.33 0.04 10 11 12 A A A Frequencies -- 79.4762 83.0241 92.0815 Red. masses -- 11.6146 5.0177 11.2405 Frc consts -- 0.0432 0.0204 0.0562 IR Inten -- 7.2845 0.2486 8.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.01 0.02 -0.01 -0.02 0.06 2 6 0.01 0.01 0.00 0.01 -0.01 0.03 -0.02 -0.01 0.02 3 1 0.01 0.01 -0.01 -0.01 0.00 0.05 -0.01 -0.02 -0.01 4 1 0.03 0.01 0.00 -0.01 -0.03 0.03 -0.04 0.03 0.01 5 6 0.02 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.00 0.03 6 1 0.03 0.00 0.01 0.06 -0.06 -0.05 -0.03 0.00 0.03 7 6 0.02 0.00 0.01 -0.01 0.01 -0.05 0.00 0.00 0.03 8 1 0.02 0.00 0.01 -0.13 -0.06 -0.05 0.02 0.01 0.03 9 6 0.02 0.00 0.00 0.06 -0.08 0.03 0.00 0.05 0.03 10 1 0.01 -0.01 0.00 0.08 -0.21 -0.11 0.01 0.12 0.10 11 6 0.01 0.00 0.00 0.03 0.03 0.02 0.01 -0.02 0.05 12 6 0.02 -0.01 0.01 -0.02 0.09 0.00 0.01 -0.03 0.05 13 1 0.03 -0.02 -0.01 -0.06 0.13 0.06 0.01 -0.03 0.06 14 6 0.01 -0.01 0.01 0.00 0.05 0.00 0.04 -0.05 0.02 15 1 0.03 -0.02 0.02 0.01 0.06 0.01 -0.03 0.01 0.01 16 6 0.01 0.01 -0.01 0.02 0.03 0.04 0.07 -0.08 0.10 17 1 0.02 0.02 -0.02 0.02 0.05 0.05 0.09 -0.04 0.12 18 6 0.00 0.01 0.00 0.03 0.01 0.04 0.06 -0.10 0.10 19 1 -0.01 0.00 0.00 0.05 0.01 0.05 0.13 -0.06 0.08 20 1 0.00 0.02 0.00 0.03 -0.02 0.03 0.06 -0.17 0.12 21 6 0.01 -0.01 -0.02 0.01 0.01 0.03 -0.04 -0.02 0.13 22 1 0.01 -0.01 -0.06 0.01 0.01 0.05 -0.05 -0.05 0.26 23 8 0.01 0.01 -0.01 0.01 0.03 0.02 0.05 -0.03 0.07 24 1 0.01 0.01 0.01 0.09 0.05 0.02 -0.02 -0.05 0.03 25 1 0.00 0.01 -0.02 0.02 0.01 0.01 -0.03 -0.02 0.06 26 8 0.02 0.00 0.01 0.07 0.02 -0.02 -0.03 0.00 0.03 27 6 0.02 -0.01 0.02 -0.03 0.16 -0.19 0.02 -0.03 0.04 28 1 0.02 -0.01 0.02 -0.12 0.15 -0.22 0.05 -0.03 0.04 29 1 0.02 -0.01 0.02 -0.10 0.20 -0.26 0.02 -0.05 0.05 30 1 0.01 -0.01 0.02 0.10 0.24 -0.19 0.00 -0.05 0.04 31 6 0.01 -0.02 0.02 -0.01 -0.09 0.02 -0.02 0.01 0.03 32 1 0.01 -0.03 0.03 0.02 -0.12 -0.02 -0.02 0.01 0.02 33 1 0.01 -0.02 0.02 -0.04 -0.15 0.03 -0.02 0.00 0.03 34 1 -0.01 -0.01 0.02 -0.04 -0.06 0.07 -0.02 0.01 0.03 35 8 0.02 -0.01 0.01 0.14 -0.19 0.25 -0.03 0.10 -0.08 36 1 0.02 -0.02 0.02 0.24 -0.26 0.15 -0.06 0.15 -0.06 37 17 0.05 -0.08 -0.01 0.00 0.03 0.03 -0.21 0.16 0.10 38 1 0.03 -0.02 0.02 -0.05 0.12 -0.07 -0.01 -0.04 0.04 39 35 -0.01 0.01 0.07 -0.06 -0.05 -0.06 0.15 -0.06 -0.15 40 8 0.05 -0.02 0.01 0.03 0.04 0.07 0.13 -0.13 0.19 41 6 0.19 -0.03 0.18 -0.03 0.05 -0.01 -0.01 -0.10 -0.07 42 1 0.20 -0.04 0.18 0.00 0.05 0.03 0.01 -0.13 -0.07 43 1 0.17 0.08 0.29 0.00 0.01 -0.09 0.03 -0.24 -0.24 44 1 0.30 -0.15 0.20 -0.12 0.09 -0.01 -0.17 0.07 -0.09 45 1 0.06 -0.13 -0.09 0.01 0.08 0.13 0.08 -0.03 0.38 46 5 -0.09 0.04 -0.11 0.00 0.01 -0.01 -0.08 0.07 -0.04 47 9 -0.34 0.13 -0.37 -0.01 0.02 -0.02 -0.10 0.09 -0.07 48 9 -0.10 0.14 0.12 0.00 0.01 0.01 -0.09 0.09 -0.03 49 9 -0.08 0.11 0.10 -0.02 0.01 -0.01 -0.08 0.09 0.00 50 9 0.16 -0.22 -0.26 0.01 0.01 -0.02 -0.06 0.02 -0.05 13 14 15 A A A Frequencies -- 100.8562 126.8117 143.9546 Red. masses -- 4.7364 3.0491 5.1314 Frc consts -- 0.0284 0.0289 0.0627 IR Inten -- 3.9296 2.2225 1.8174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 -0.06 0.03 -0.08 0.06 0.07 -0.08 -0.09 2 6 -0.06 0.11 -0.04 0.02 -0.12 0.07 0.11 -0.06 -0.02 3 1 -0.11 0.09 -0.08 0.05 -0.08 0.15 0.12 -0.05 0.00 4 1 -0.03 0.14 -0.04 -0.02 -0.19 0.08 0.16 -0.08 -0.02 5 6 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.09 -0.01 0.03 6 1 0.06 0.01 0.02 -0.10 -0.03 -0.02 0.10 -0.03 -0.01 7 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.02 0.05 0.01 8 1 -0.01 0.03 0.02 -0.01 -0.05 -0.02 0.07 0.05 -0.01 9 6 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.05 10 1 -0.02 -0.03 -0.03 0.00 0.00 0.01 -0.03 -0.09 -0.11 11 6 -0.02 0.08 0.01 0.00 -0.02 0.01 0.02 -0.02 -0.11 12 6 0.01 0.02 0.01 -0.04 0.04 0.00 0.02 0.02 -0.11 13 1 0.04 0.02 -0.01 -0.07 0.06 0.04 0.02 0.04 -0.09 14 6 0.03 0.00 0.00 -0.05 0.04 0.00 0.01 0.01 -0.07 15 1 0.03 -0.02 0.00 -0.06 0.05 0.00 0.04 0.01 -0.04 16 6 0.06 0.02 -0.01 -0.03 0.02 0.03 0.02 0.00 -0.05 17 1 0.11 0.06 -0.04 -0.04 0.03 0.06 0.04 0.04 -0.03 18 6 0.02 0.03 -0.01 -0.02 0.00 0.04 0.02 -0.05 -0.03 19 1 0.05 0.04 -0.02 -0.02 0.00 0.05 0.01 -0.06 -0.01 20 1 0.02 -0.01 0.02 -0.01 0.02 0.03 0.02 -0.05 -0.03 21 6 -0.04 0.03 -0.06 0.02 -0.02 0.05 0.03 -0.06 -0.04 22 1 -0.09 0.00 -0.12 0.05 0.01 0.07 0.07 -0.04 0.04 23 8 -0.05 0.12 -0.06 0.01 -0.05 0.06 0.05 -0.03 -0.08 24 1 -0.02 0.12 0.06 0.02 -0.04 -0.04 0.04 -0.03 -0.14 25 1 -0.09 0.11 -0.08 0.07 -0.09 0.04 0.07 -0.08 -0.12 26 8 -0.05 0.01 0.01 0.03 -0.03 -0.01 0.06 0.05 0.01 27 6 0.00 -0.01 0.01 0.00 -0.01 -0.04 -0.03 0.06 0.12 28 1 0.02 0.00 0.02 -0.01 0.00 -0.06 -0.09 0.04 0.14 29 1 0.00 -0.01 0.00 -0.01 -0.02 -0.05 0.03 0.12 0.18 30 1 0.00 -0.02 0.00 0.01 0.02 -0.03 -0.09 0.04 0.13 31 6 -0.10 -0.09 0.06 0.06 0.06 -0.08 0.13 0.00 0.15 32 1 -0.06 -0.17 0.09 0.03 0.14 -0.12 0.10 0.06 0.14 33 1 -0.09 -0.10 0.06 0.03 0.09 -0.09 0.19 -0.10 0.18 34 1 -0.21 -0.07 0.07 0.17 0.05 -0.09 0.14 0.06 0.24 35 8 0.04 -0.01 0.09 0.02 0.01 -0.04 -0.07 -0.10 0.05 36 1 0.05 -0.07 0.09 0.03 0.02 -0.06 -0.10 -0.13 0.09 37 17 -0.01 -0.10 -0.03 0.00 0.01 0.05 -0.16 0.01 -0.06 38 1 -0.01 -0.01 0.04 -0.03 0.07 -0.04 0.03 0.04 -0.12 39 35 0.03 0.01 0.01 -0.05 0.05 -0.01 -0.04 0.07 0.04 40 8 0.18 -0.06 -0.01 0.02 -0.07 -0.01 0.10 -0.05 0.07 41 6 0.19 -0.03 -0.14 0.19 -0.01 -0.14 0.02 -0.06 0.01 42 1 0.05 -0.07 -0.40 0.08 -0.14 -0.45 0.14 -0.05 0.19 43 1 0.09 -0.12 0.06 0.09 -0.01 0.12 0.11 -0.06 -0.22 44 1 0.44 0.13 -0.17 0.52 0.15 -0.17 -0.23 -0.06 0.02 45 1 0.16 -0.05 0.03 0.02 -0.13 -0.07 0.05 -0.04 0.22 46 5 -0.05 -0.02 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 47 9 -0.02 -0.03 0.06 0.00 0.00 0.01 0.00 -0.01 0.02 48 9 -0.07 0.01 -0.07 -0.01 0.00 -0.01 -0.01 0.00 -0.02 49 9 0.00 -0.02 0.05 0.00 0.00 -0.01 -0.01 0.00 0.00 50 9 -0.13 -0.04 0.06 -0.01 0.01 0.00 -0.03 0.00 0.01 16 17 18 A A A Frequencies -- 147.0948 174.4573 177.2129 Red. masses -- 3.2585 3.3662 3.4413 Frc consts -- 0.0415 0.0604 0.0637 IR Inten -- 7.6968 6.9527 0.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.02 0.01 0.03 0.02 0.07 0.01 2 6 -0.03 -0.04 0.02 -0.03 0.04 0.01 0.04 0.18 -0.14 3 1 -0.03 -0.02 0.07 -0.01 0.04 0.01 0.04 0.09 -0.35 4 1 -0.04 -0.08 0.03 -0.05 0.03 0.01 0.04 0.41 -0.16 5 6 -0.04 -0.02 -0.01 0.02 0.01 -0.07 0.07 0.06 0.00 6 1 -0.08 -0.01 -0.01 0.07 -0.04 -0.14 0.19 0.09 0.07 7 6 -0.03 -0.03 -0.01 0.05 0.06 -0.02 0.01 -0.04 0.02 8 1 -0.03 -0.04 -0.01 0.10 0.10 -0.02 -0.04 -0.06 0.03 9 6 -0.03 -0.01 0.00 0.00 -0.01 -0.06 0.03 -0.01 0.05 10 1 -0.03 -0.01 0.00 0.02 -0.01 -0.06 0.04 0.04 0.10 11 6 -0.03 0.00 0.00 -0.01 -0.02 -0.02 0.04 -0.05 0.04 12 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 13 1 -0.03 -0.02 -0.01 -0.01 0.00 0.00 -0.06 -0.09 -0.01 14 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.04 0.00 -0.04 15 1 -0.03 -0.01 -0.02 -0.02 0.01 0.01 -0.06 0.01 -0.05 16 6 -0.01 -0.01 -0.02 -0.02 -0.01 0.02 -0.01 -0.02 0.01 17 1 0.05 0.04 -0.03 -0.03 -0.01 0.04 -0.04 0.01 0.08 18 6 -0.03 -0.02 -0.03 0.01 -0.02 0.02 0.11 -0.08 0.02 19 1 -0.04 -0.02 -0.03 0.04 -0.01 0.03 0.24 -0.02 0.08 20 1 -0.03 -0.01 -0.01 0.01 -0.05 0.01 0.14 -0.21 -0.05 21 6 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.02 -0.01 0.04 22 1 -0.01 -0.02 -0.03 -0.03 -0.02 0.03 -0.04 -0.06 0.07 23 8 -0.03 0.01 0.00 0.02 -0.03 0.02 0.08 -0.03 0.01 24 1 -0.03 0.01 0.01 -0.02 -0.04 -0.03 0.05 -0.05 0.04 25 1 0.00 -0.02 -0.01 -0.04 0.02 0.05 -0.08 0.10 0.08 26 8 -0.03 -0.03 -0.01 0.18 0.10 -0.09 0.00 -0.04 0.02 27 6 -0.02 -0.03 -0.03 -0.05 0.07 0.19 0.04 -0.01 -0.08 28 1 -0.01 -0.03 -0.04 -0.14 0.04 0.25 0.05 0.00 -0.10 29 1 -0.03 -0.04 -0.04 0.06 0.17 0.30 -0.02 -0.03 -0.14 30 1 -0.02 -0.02 -0.03 -0.15 0.02 0.20 0.11 0.02 -0.09 31 6 -0.03 0.01 -0.06 -0.13 -0.18 -0.09 0.00 -0.03 0.01 32 1 -0.03 0.03 -0.07 -0.01 -0.28 -0.30 0.03 -0.16 0.16 33 1 -0.05 0.05 -0.07 -0.32 -0.34 -0.05 0.07 0.10 -0.03 34 1 0.01 -0.01 -0.09 -0.18 -0.08 0.05 -0.15 -0.09 -0.11 35 8 -0.01 0.00 -0.02 -0.04 -0.02 -0.04 0.03 0.04 -0.05 36 1 0.00 0.00 -0.02 -0.11 -0.05 0.04 0.04 0.10 -0.08 37 17 0.15 0.07 -0.04 0.05 0.01 0.03 0.00 -0.01 0.05 38 1 -0.04 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.05 0.01 39 35 -0.02 0.03 0.01 -0.01 0.01 -0.01 -0.07 0.05 -0.01 40 8 0.16 -0.06 0.14 -0.03 -0.03 0.03 -0.02 -0.09 -0.01 41 6 0.02 -0.07 0.04 0.00 -0.02 -0.01 -0.04 -0.10 0.01 42 1 0.25 -0.04 0.39 -0.04 -0.04 -0.10 0.00 -0.09 0.06 43 1 0.19 -0.07 -0.40 -0.03 -0.03 0.06 -0.01 -0.09 -0.05 44 1 -0.47 -0.09 0.06 0.08 0.03 -0.02 -0.09 -0.12 0.01 45 1 0.08 -0.02 0.39 -0.02 -0.04 0.02 -0.03 -0.09 0.00 46 5 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 47 9 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 48 9 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 49 9 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 50 9 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 189.3440 205.5701 213.0633 Red. masses -- 2.0505 3.3511 2.4404 Frc consts -- 0.0433 0.0834 0.0653 IR Inten -- 0.3043 21.0263 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 0.00 0.03 -0.01 2 6 0.00 0.00 -0.04 -0.04 -0.09 0.10 0.01 0.01 0.07 3 1 0.00 -0.01 -0.06 -0.05 -0.01 0.27 -0.03 0.02 0.09 4 1 0.00 0.03 -0.04 -0.05 -0.26 0.12 0.05 -0.03 0.07 5 6 -0.02 0.00 -0.01 -0.05 -0.02 0.00 0.03 -0.03 0.07 6 1 -0.01 0.00 -0.01 -0.12 -0.05 -0.05 0.01 0.00 0.13 7 6 -0.03 0.00 -0.01 0.01 0.04 -0.02 0.00 -0.09 0.04 8 1 -0.03 0.01 -0.01 0.05 0.06 -0.02 -0.01 -0.17 0.00 9 6 -0.03 -0.01 -0.02 0.00 0.06 -0.01 -0.02 -0.03 0.02 10 1 -0.03 -0.03 -0.03 -0.02 0.01 -0.06 -0.06 -0.01 0.07 11 6 -0.01 -0.01 -0.03 -0.03 0.11 -0.01 -0.03 0.02 0.02 12 6 0.00 0.01 -0.02 -0.03 0.03 -0.02 -0.02 0.00 0.01 13 1 0.00 0.03 -0.01 0.02 0.05 -0.04 -0.02 0.00 0.01 14 6 0.01 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.01 15 1 0.02 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.02 16 6 0.03 -0.02 0.01 0.01 -0.06 0.00 0.03 0.01 -0.02 17 1 0.02 0.01 0.05 0.01 -0.01 0.07 0.04 0.02 -0.01 18 6 0.09 -0.10 0.01 0.14 -0.13 0.00 0.05 -0.03 -0.02 19 1 0.21 -0.06 0.07 0.30 -0.07 0.08 0.11 -0.01 0.01 20 1 0.11 -0.23 -0.03 0.17 -0.31 -0.08 0.06 -0.09 -0.03 21 6 0.00 -0.06 0.00 0.00 -0.06 0.02 0.01 -0.01 -0.03 22 1 -0.04 -0.09 0.03 -0.06 -0.11 0.07 -0.01 -0.02 -0.02 23 8 0.00 -0.02 -0.02 -0.03 0.11 0.00 -0.05 0.04 -0.02 24 1 -0.01 -0.02 -0.04 -0.04 0.12 0.01 -0.01 0.05 0.04 25 1 -0.03 -0.02 -0.02 0.00 -0.03 -0.11 -0.01 0.02 -0.03 26 8 -0.07 -0.01 -0.01 -0.01 0.03 -0.01 0.11 -0.08 0.09 27 6 -0.02 -0.03 -0.01 0.04 -0.02 0.00 -0.09 0.09 0.02 28 1 -0.01 -0.04 0.02 0.10 -0.01 0.00 -0.18 0.14 -0.27 29 1 -0.03 -0.02 -0.02 0.05 -0.07 0.02 0.00 -0.05 0.11 30 1 -0.02 -0.06 -0.03 0.00 -0.05 0.01 -0.15 0.34 0.19 31 6 0.00 0.01 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.13 32 1 -0.02 0.01 0.07 -0.03 0.09 -0.16 0.01 -0.13 0.08 33 1 0.04 0.01 0.03 -0.11 -0.11 0.02 0.03 0.34 -0.22 34 1 -0.02 0.00 0.02 0.08 0.08 0.10 -0.07 -0.21 -0.44 35 8 -0.05 -0.03 0.01 0.11 0.04 0.06 0.01 0.02 -0.05 36 1 -0.05 -0.03 0.01 0.14 -0.05 0.06 0.01 0.04 -0.06 37 17 0.04 0.04 -0.03 0.00 0.01 0.00 -0.04 -0.01 -0.04 38 1 -0.01 0.02 -0.04 -0.08 -0.01 0.00 -0.04 -0.01 0.01 39 35 0.00 0.01 0.02 0.00 0.03 0.02 0.01 0.00 0.01 40 8 0.01 0.05 0.12 -0.01 -0.08 -0.14 0.04 0.04 0.00 41 6 -0.05 0.06 0.00 -0.10 -0.14 0.01 -0.03 0.02 0.01 42 1 -0.35 0.07 -0.42 -0.15 -0.02 0.08 -0.10 0.07 -0.02 43 1 -0.24 -0.13 0.38 -0.11 -0.16 0.05 -0.06 -0.04 0.07 44 1 0.37 0.25 -0.04 -0.10 -0.26 0.03 0.02 0.02 0.01 45 1 0.02 0.11 0.13 0.02 -0.05 -0.21 0.04 0.07 0.02 46 5 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 47 9 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 48 9 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 49 9 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 50 9 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 222.7766 241.1318 245.5157 Red. masses -- 2.3164 1.1610 1.5101 Frc consts -- 0.0677 0.0398 0.0536 IR Inten -- 23.5231 53.8367 3.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 2 6 -0.01 0.00 -0.02 0.00 -0.02 0.03 0.01 -0.02 -0.02 3 1 0.00 -0.01 -0.04 -0.01 0.00 0.07 0.02 -0.02 -0.01 4 1 -0.03 0.02 -0.02 0.01 -0.05 0.04 0.00 -0.03 -0.02 5 6 -0.01 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.02 6 1 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 -0.02 -0.03 7 6 -0.04 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.02 -0.03 8 1 -0.03 0.00 -0.01 -0.02 -0.01 0.03 0.01 0.03 -0.04 9 6 -0.03 -0.02 -0.01 0.01 0.00 0.03 -0.03 0.02 -0.04 10 1 -0.02 -0.02 -0.02 0.00 0.04 0.06 -0.03 -0.02 -0.08 11 6 -0.02 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.03 -0.05 12 6 -0.02 0.05 0.00 0.00 -0.02 0.01 -0.01 0.07 -0.04 13 1 -0.03 0.10 0.06 0.00 -0.04 0.00 0.00 0.14 0.02 14 6 0.02 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 15 1 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 0.02 0.04 16 6 0.06 0.02 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.02 17 1 -0.01 0.01 0.10 0.01 0.01 -0.01 0.00 0.00 0.01 18 6 0.15 -0.08 0.03 0.01 -0.01 -0.01 -0.03 0.03 0.02 19 1 0.30 -0.02 0.11 0.02 0.00 -0.01 -0.08 0.01 0.00 20 1 0.18 -0.26 -0.03 0.01 -0.02 -0.01 -0.04 0.09 0.04 21 6 0.02 -0.04 0.02 0.00 0.00 -0.01 0.01 0.02 0.03 22 1 -0.02 -0.07 0.06 0.00 -0.01 -0.01 0.03 0.03 0.02 23 8 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.03 0.00 0.00 24 1 0.00 -0.03 -0.04 0.01 0.00 0.03 -0.01 0.01 -0.09 25 1 0.00 -0.01 0.04 0.01 0.00 -0.01 0.03 -0.02 -0.01 26 8 -0.04 -0.01 -0.02 0.03 0.00 0.02 -0.03 0.01 -0.03 27 6 -0.04 -0.02 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 28 1 -0.05 -0.03 0.05 -0.11 -0.12 0.41 -0.04 -0.04 0.10 29 1 -0.04 0.02 0.00 -0.15 0.43 -0.22 -0.02 0.05 0.02 30 1 -0.03 -0.05 -0.02 0.31 -0.26 -0.30 -0.03 -0.08 -0.02 31 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 0.00 32 1 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.03 -0.20 0.48 33 1 -0.01 0.01 -0.02 -0.01 0.05 -0.04 0.29 0.40 -0.11 34 1 -0.04 -0.03 -0.04 -0.03 -0.04 -0.07 -0.25 -0.26 -0.39 35 8 -0.06 -0.03 0.00 -0.01 0.04 -0.02 -0.02 -0.02 0.03 36 1 -0.08 -0.01 0.00 -0.31 -0.18 0.34 -0.07 -0.10 0.09 37 17 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.04 38 1 -0.03 0.08 -0.06 0.01 -0.03 0.03 -0.04 0.10 -0.10 39 35 0.02 -0.01 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 40 8 -0.04 0.09 -0.08 0.02 0.01 0.00 0.00 -0.04 -0.04 41 6 0.12 0.12 -0.03 0.00 0.01 0.00 -0.03 -0.05 0.00 42 1 0.41 0.03 0.28 -0.02 0.02 -0.01 -0.06 -0.02 0.01 43 1 0.27 0.34 -0.33 -0.01 -0.01 0.01 -0.04 -0.07 0.02 44 1 -0.20 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.08 0.01 45 1 -0.02 0.02 -0.17 0.01 0.02 0.01 0.01 -0.03 -0.05 46 5 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 9 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 9 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 9 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 255.6147 272.5618 280.9833 Red. masses -- 2.6066 2.2287 2.8059 Frc consts -- 0.1003 0.0976 0.1305 IR Inten -- 2.8015 84.8561 5.3897 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 0.00 0.02 -0.02 -0.04 -0.02 -0.02 2 6 0.02 0.01 -0.04 0.03 0.05 -0.06 -0.01 0.05 -0.02 3 1 0.00 -0.02 -0.10 0.02 0.01 -0.14 -0.01 0.00 -0.14 4 1 -0.01 0.08 -0.05 0.02 0.13 -0.07 0.06 0.17 -0.03 5 6 0.02 -0.02 -0.03 0.04 0.00 -0.01 -0.01 0.02 0.08 6 1 0.03 -0.01 0.00 0.07 0.01 0.02 -0.01 0.05 0.14 7 6 -0.06 -0.07 -0.01 -0.03 -0.05 -0.03 0.05 -0.03 0.07 8 1 -0.07 -0.08 -0.01 -0.01 -0.08 -0.05 0.03 -0.07 0.05 9 6 -0.06 -0.04 0.00 -0.03 0.00 -0.04 0.01 -0.01 0.02 10 1 -0.08 -0.03 0.01 -0.08 -0.02 -0.05 -0.06 -0.01 0.05 11 6 -0.03 0.00 -0.01 -0.05 0.05 -0.03 0.04 0.03 -0.08 12 6 -0.05 0.06 0.00 -0.03 0.02 -0.01 -0.03 0.18 -0.10 13 1 -0.06 0.14 0.08 0.01 0.05 -0.01 -0.06 0.36 0.09 14 6 0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 0.02 0.00 15 1 0.00 -0.02 0.00 -0.02 0.01 0.04 0.06 0.06 0.06 16 6 0.07 0.03 0.01 -0.06 -0.02 0.03 -0.06 -0.04 0.03 17 1 0.09 0.05 -0.01 -0.05 -0.02 0.02 -0.04 -0.03 0.02 18 6 0.04 0.09 0.01 -0.02 -0.01 0.02 -0.08 -0.04 0.01 19 1 0.00 0.09 -0.03 -0.03 -0.02 0.03 -0.13 -0.07 0.02 20 1 0.03 0.13 0.04 -0.02 -0.01 0.00 -0.08 0.01 0.03 21 6 0.04 0.08 0.02 0.00 -0.01 0.01 -0.04 -0.06 0.00 22 1 0.06 0.10 0.00 -0.01 -0.02 0.01 -0.05 -0.06 0.00 23 8 0.02 -0.01 0.01 -0.02 0.04 -0.02 0.02 -0.01 -0.02 24 1 -0.01 -0.01 -0.03 -0.06 0.04 -0.03 0.14 0.02 -0.15 25 1 0.08 0.03 0.05 -0.03 0.02 -0.04 -0.09 -0.02 -0.04 26 8 -0.02 -0.06 -0.01 0.00 -0.05 0.00 0.04 -0.05 0.10 27 6 -0.09 -0.04 -0.01 -0.10 0.00 0.02 0.07 0.04 -0.05 28 1 -0.14 -0.06 0.04 -0.18 0.00 -0.04 0.02 0.02 0.00 29 1 -0.10 0.04 -0.03 -0.03 -0.02 0.09 -0.04 0.14 -0.16 30 1 -0.05 -0.06 -0.04 -0.16 0.06 0.08 0.23 0.05 -0.12 31 6 0.04 0.00 -0.04 0.07 0.02 0.02 -0.05 0.01 -0.03 32 1 0.06 0.13 -0.40 0.06 0.10 -0.09 0.00 0.04 -0.26 33 1 -0.18 -0.30 0.03 0.04 -0.11 0.05 -0.25 -0.10 -0.01 34 1 0.24 0.16 0.23 0.16 0.09 0.14 0.06 0.07 0.07 35 8 -0.07 -0.03 -0.02 0.15 0.04 -0.04 -0.09 -0.02 0.02 36 1 -0.13 -0.05 0.04 -0.30 -0.47 0.54 0.03 0.15 -0.15 37 17 -0.01 -0.02 0.06 0.02 0.02 0.00 0.02 0.02 -0.03 38 1 -0.08 0.11 -0.10 -0.05 0.02 -0.01 -0.12 0.28 -0.31 39 35 0.01 0.01 0.01 0.02 -0.01 0.01 0.03 -0.01 0.02 40 8 0.14 0.02 -0.09 -0.09 -0.03 0.05 -0.07 -0.06 -0.01 41 6 -0.08 -0.06 0.03 0.03 0.00 -0.01 0.01 -0.05 -0.02 42 1 -0.25 0.13 0.03 0.10 -0.09 -0.02 0.04 -0.09 -0.01 43 1 -0.15 -0.21 0.12 0.06 0.08 -0.05 0.02 0.00 -0.02 44 1 -0.04 -0.13 0.04 0.01 0.04 -0.02 0.01 -0.05 -0.02 45 1 0.15 0.10 -0.05 -0.09 -0.07 0.01 -0.06 -0.09 -0.05 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 9 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 50 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 296.3412 312.1369 340.6455 Red. masses -- 2.0236 4.2771 2.1699 Frc consts -- 0.1047 0.2455 0.1484 IR Inten -- 29.3666 12.0624 28.2086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.08 0.07 -0.08 0.00 0.03 0.01 2 6 -0.04 -0.05 -0.03 0.01 -0.06 0.00 0.03 0.04 0.05 3 1 -0.04 -0.06 -0.06 -0.06 -0.02 0.09 0.03 0.06 0.10 4 1 -0.01 0.00 -0.03 0.06 -0.15 0.02 0.01 -0.02 0.05 5 6 -0.08 -0.01 0.02 0.00 -0.07 0.03 0.06 0.02 0.00 6 1 -0.12 0.00 0.03 -0.03 -0.05 0.05 0.08 0.01 -0.01 7 6 0.02 0.03 0.03 -0.02 -0.01 0.01 0.05 0.03 -0.02 8 1 0.01 0.02 0.04 0.00 -0.05 -0.03 0.08 0.02 -0.04 9 6 0.04 0.02 0.04 -0.06 0.06 0.01 -0.01 0.01 -0.04 10 1 0.06 0.05 0.05 -0.09 0.02 -0.03 0.00 0.00 -0.06 11 6 0.08 -0.04 -0.01 -0.01 0.08 -0.07 -0.04 0.00 -0.01 12 6 0.06 0.00 -0.03 0.08 -0.11 -0.08 -0.01 -0.01 0.03 13 1 0.03 -0.01 -0.02 0.18 -0.26 -0.28 0.01 -0.03 0.01 14 6 0.05 0.02 -0.04 0.01 -0.01 -0.06 -0.03 0.00 0.04 15 1 0.06 0.02 -0.03 0.05 0.00 -0.03 -0.04 0.01 0.04 16 6 0.04 0.01 -0.02 -0.04 -0.01 -0.03 -0.02 0.00 0.03 17 1 0.03 0.00 -0.02 -0.04 -0.01 -0.02 -0.01 0.01 0.03 18 6 -0.01 0.00 -0.01 0.06 0.06 -0.01 0.01 0.00 0.02 19 1 -0.03 -0.01 -0.03 0.12 0.09 -0.04 0.03 0.01 0.04 20 1 -0.02 0.02 0.03 0.08 0.02 -0.08 0.02 -0.02 -0.01 21 6 -0.01 -0.01 0.01 0.05 0.10 0.02 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.06 0.11 0.03 0.00 0.00 0.00 23 8 0.09 -0.07 0.01 0.14 0.14 -0.09 -0.10 0.02 -0.01 24 1 0.09 -0.06 -0.05 -0.06 0.10 -0.02 -0.06 0.01 0.03 25 1 0.01 -0.05 0.01 0.15 0.04 -0.18 -0.02 0.03 0.02 26 8 -0.08 -0.01 0.03 -0.04 -0.06 0.05 0.06 0.02 0.00 27 6 0.01 0.07 0.01 -0.02 -0.02 -0.02 0.14 -0.06 -0.09 28 1 0.00 0.13 -0.28 -0.02 -0.03 0.00 0.32 0.03 -0.32 29 1 0.11 -0.17 0.12 -0.04 0.01 -0.05 0.16 -0.40 -0.07 30 1 -0.13 0.30 0.21 0.01 -0.03 -0.04 0.01 0.07 0.03 31 6 -0.09 0.01 -0.02 -0.01 -0.03 -0.11 0.04 -0.02 -0.01 32 1 -0.08 0.00 -0.06 0.03 -0.01 -0.30 0.05 -0.04 -0.02 33 1 -0.14 0.02 -0.02 -0.20 -0.04 -0.12 0.02 -0.02 -0.01 34 1 -0.07 0.00 -0.03 0.13 -0.04 -0.10 0.02 -0.02 -0.01 35 8 0.01 0.04 0.02 -0.14 0.00 0.10 -0.14 -0.04 0.01 36 1 -0.40 -0.28 0.51 -0.02 0.11 -0.04 -0.47 -0.25 0.40 37 17 0.01 0.00 0.01 0.01 -0.01 0.09 0.00 0.01 0.01 38 1 0.08 0.02 -0.05 0.14 -0.23 0.15 0.01 -0.02 0.06 39 35 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.03 0.01 -0.03 -0.14 -0.04 0.11 0.01 0.00 -0.01 41 6 -0.01 0.00 0.00 0.03 0.02 0.00 0.00 -0.01 0.00 42 1 -0.03 0.03 0.01 0.14 -0.14 -0.03 -0.02 0.01 0.00 43 1 -0.01 -0.02 0.01 0.07 0.12 -0.06 -0.01 -0.02 0.00 44 1 0.00 -0.03 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 45 1 0.03 0.02 -0.03 -0.14 -0.10 0.07 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 31 32 33 A A A Frequencies -- 346.1613 347.9624 351.4950 Red. masses -- 10.9905 5.1051 18.2239 Frc consts -- 0.7759 0.3642 1.3266 IR Inten -- 1.0324 1.3054 1.8090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.06 -0.11 0.05 -0.07 0.00 0.00 -0.01 2 6 -0.08 0.01 -0.01 -0.10 0.00 0.00 0.00 0.00 -0.01 3 1 -0.14 0.00 -0.03 -0.18 0.01 0.01 -0.01 -0.01 -0.01 4 1 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 5 6 -0.06 -0.02 0.03 -0.08 -0.03 0.05 0.00 -0.01 0.01 6 1 -0.08 -0.01 0.05 -0.11 -0.02 0.06 -0.01 0.00 0.01 7 6 0.06 -0.04 -0.01 0.08 -0.04 -0.02 0.00 -0.01 0.00 8 1 0.07 -0.06 -0.03 0.11 -0.07 -0.05 0.00 -0.01 0.00 9 6 0.05 -0.07 -0.07 0.06 -0.09 -0.10 0.00 0.00 0.00 10 1 0.04 -0.08 -0.07 0.05 -0.10 -0.10 -0.01 0.00 0.00 11 6 0.04 -0.02 -0.05 0.05 -0.02 -0.07 0.00 0.01 -0.01 12 6 0.10 -0.03 -0.01 0.13 -0.05 -0.02 0.01 0.00 -0.01 13 1 0.12 -0.11 -0.10 0.18 -0.16 -0.15 0.01 0.00 -0.01 14 6 0.03 0.03 0.02 0.04 0.04 0.02 0.00 0.00 0.00 15 1 0.04 0.06 0.04 0.05 0.07 0.04 0.00 0.01 0.01 16 6 0.01 0.02 0.03 0.02 0.02 0.03 0.00 -0.01 0.00 17 1 0.01 0.03 0.04 0.02 0.03 0.04 0.00 -0.01 0.00 18 6 0.01 0.00 0.04 0.01 -0.01 0.05 -0.02 0.02 0.00 19 1 0.08 0.03 0.05 0.10 0.03 0.06 -0.05 0.01 -0.03 20 1 0.01 -0.10 0.04 0.01 -0.13 0.05 -0.03 0.06 0.02 21 6 -0.09 0.03 0.02 -0.12 0.03 0.03 0.00 0.02 -0.01 22 1 -0.12 0.00 0.03 -0.16 0.00 0.05 0.00 0.02 -0.01 23 8 -0.06 0.02 -0.08 -0.09 0.03 -0.10 0.01 0.01 -0.01 24 1 0.04 0.03 0.01 0.04 0.04 0.01 0.00 0.01 -0.01 25 1 -0.08 0.04 -0.07 -0.10 0.05 -0.09 0.01 0.00 -0.01 26 8 0.04 -0.04 0.03 0.05 -0.05 0.04 0.00 -0.01 0.01 27 6 -0.01 0.05 0.03 0.00 0.07 0.03 -0.01 0.00 0.01 28 1 -0.14 0.01 0.08 -0.17 0.02 0.09 -0.03 0.00 0.02 29 1 0.00 0.21 0.03 0.01 0.26 0.04 -0.02 0.04 0.00 30 1 0.05 0.06 0.00 0.07 0.07 0.00 0.01 0.00 -0.01 31 6 0.02 0.07 0.09 0.02 0.10 0.11 0.00 0.00 0.00 32 1 -0.06 0.19 0.16 -0.09 0.25 0.21 0.00 0.01 -0.02 33 1 0.14 0.06 0.09 0.18 0.09 0.12 -0.01 0.00 0.00 34 1 0.08 0.08 0.11 0.11 0.10 0.13 0.01 0.00 0.00 35 8 -0.01 -0.09 -0.09 -0.02 -0.12 -0.12 0.01 0.00 0.00 36 1 -0.01 -0.02 -0.11 -0.03 -0.04 -0.13 0.04 0.02 -0.03 37 17 0.04 0.02 0.08 0.05 0.02 0.12 0.00 0.00 0.00 38 1 0.18 -0.05 0.08 0.24 -0.09 0.13 0.01 -0.01 0.00 39 35 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 40 8 0.01 0.00 -0.04 0.03 0.00 -0.06 -0.01 -0.01 0.01 41 6 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.03 -0.01 0.01 42 1 0.03 0.00 0.04 -0.04 0.03 0.02 -0.09 0.00 -0.06 43 1 0.02 0.01 -0.04 -0.02 -0.04 0.02 -0.06 -0.05 0.07 44 1 -0.03 -0.04 0.00 -0.01 -0.06 0.01 0.04 0.00 0.00 45 1 0.01 -0.01 -0.05 0.04 0.02 -0.07 0.00 0.01 -0.01 46 5 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 47 9 0.25 0.23 -0.04 -0.09 -0.08 0.01 0.26 -0.21 0.37 48 9 -0.03 0.16 0.29 0.01 -0.06 -0.10 -0.11 0.41 -0.23 49 9 -0.05 -0.11 -0.31 0.02 0.04 0.10 -0.47 0.05 0.06 50 9 -0.19 -0.29 0.06 0.06 0.10 -0.02 0.37 -0.27 -0.19 34 35 36 A A A Frequencies -- 373.1324 381.6501 413.6362 Red. masses -- 4.5510 2.9023 3.3398 Frc consts -- 0.3733 0.2491 0.3367 IR Inten -- 9.1987 44.7990 1.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.01 0.09 -0.01 -0.02 0.00 -0.07 2 6 0.03 -0.03 -0.07 -0.07 -0.05 0.03 0.00 -0.03 -0.04 3 1 0.02 -0.06 -0.13 -0.12 0.04 0.20 0.03 0.04 0.11 4 1 0.03 0.04 -0.07 -0.08 -0.23 0.05 -0.05 -0.19 -0.02 5 6 0.03 -0.05 -0.02 -0.06 -0.02 -0.06 0.03 0.01 -0.14 6 1 0.04 -0.04 0.00 -0.10 -0.04 -0.11 0.04 -0.01 -0.17 7 6 -0.01 0.00 -0.01 0.00 -0.03 0.03 -0.03 -0.07 0.08 8 1 -0.01 -0.01 -0.02 -0.06 0.01 0.08 -0.17 -0.02 0.17 9 6 0.02 0.03 0.02 0.04 -0.07 0.07 0.03 -0.05 0.18 10 1 0.06 0.05 0.02 0.06 -0.01 0.13 0.01 0.04 0.29 11 6 0.05 0.02 0.03 0.06 -0.06 0.04 0.07 0.04 0.08 12 6 0.15 0.00 0.12 -0.04 0.07 0.00 -0.02 0.02 0.00 13 1 0.19 -0.14 -0.03 -0.13 0.18 0.17 -0.07 0.04 0.06 14 6 -0.01 0.12 0.20 -0.05 0.02 0.04 0.04 0.00 -0.06 15 1 -0.03 0.19 0.23 -0.03 0.05 0.07 0.04 -0.03 -0.07 16 6 -0.05 0.08 0.21 -0.11 -0.01 0.04 0.06 -0.01 -0.03 17 1 -0.03 0.10 0.21 -0.09 0.01 0.04 0.08 0.01 -0.03 18 6 0.00 0.02 0.17 0.11 0.09 -0.01 -0.09 -0.08 0.01 19 1 -0.04 -0.03 0.29 0.36 0.20 0.04 -0.28 -0.17 -0.02 20 1 0.00 0.02 0.18 0.16 -0.18 -0.14 -0.13 0.12 0.11 21 6 0.02 -0.08 -0.01 0.00 0.16 -0.04 -0.03 -0.12 0.03 22 1 0.03 -0.08 -0.05 -0.02 0.14 -0.12 -0.05 -0.13 0.08 23 8 0.02 0.05 -0.02 0.07 0.00 -0.01 0.01 0.13 -0.05 24 1 0.00 0.04 0.09 0.15 -0.01 0.05 0.18 0.15 0.17 25 1 0.01 -0.04 -0.10 0.10 0.09 0.03 -0.09 -0.02 -0.21 26 8 -0.07 -0.04 0.00 0.02 0.01 -0.07 0.04 0.00 -0.12 27 6 -0.06 0.02 0.04 -0.01 0.01 0.00 -0.03 -0.01 0.00 28 1 -0.15 -0.01 0.08 -0.03 0.03 -0.09 -0.06 0.01 -0.13 29 1 -0.01 0.13 0.08 0.01 -0.04 0.02 -0.04 -0.09 -0.01 30 1 -0.07 0.00 0.04 -0.01 0.10 0.06 -0.01 0.12 0.06 31 6 0.04 -0.04 -0.06 0.00 0.03 0.06 0.06 -0.03 0.02 32 1 0.05 -0.03 -0.12 -0.07 0.10 0.19 0.03 -0.02 0.14 33 1 -0.02 -0.03 -0.06 0.18 0.01 0.07 0.23 -0.11 0.05 34 1 0.09 -0.05 -0.06 -0.02 0.05 0.08 -0.04 0.02 0.09 35 8 -0.07 0.01 0.05 -0.03 -0.02 -0.06 -0.08 0.04 -0.01 36 1 -0.02 0.11 -0.03 -0.15 0.03 0.05 -0.17 0.18 0.06 37 17 0.01 0.02 -0.14 -0.01 -0.03 -0.06 0.02 0.02 0.05 38 1 0.32 -0.03 0.29 -0.08 0.17 -0.18 -0.07 0.02 -0.04 39 35 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 40 8 0.00 -0.04 -0.06 -0.05 -0.05 0.06 -0.01 0.01 -0.02 41 6 -0.01 -0.07 -0.01 -0.01 -0.05 0.00 0.00 0.02 -0.01 42 1 -0.03 -0.02 0.02 0.02 -0.08 -0.01 0.02 0.01 0.00 43 1 -0.02 -0.08 -0.01 0.00 -0.03 -0.01 0.01 0.04 -0.01 44 1 -0.03 -0.12 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 45 1 0.04 -0.02 -0.15 -0.07 -0.08 0.10 0.03 0.02 -0.12 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 37 38 39 A A A Frequencies -- 437.3804 444.1754 481.5289 Red. masses -- 2.7931 4.9658 3.8125 Frc consts -- 0.3148 0.5772 0.5208 IR Inten -- 7.3790 21.8975 5.6703 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.08 0.03 0.02 -0.03 0.12 0.12 2 6 0.10 0.05 0.12 -0.11 0.02 0.02 -0.02 0.12 0.13 3 1 0.20 0.18 0.43 -0.19 0.00 -0.05 -0.06 0.20 0.31 4 1 0.11 -0.29 0.16 -0.03 0.10 0.01 -0.12 -0.08 0.16 5 6 0.01 0.17 0.02 -0.07 -0.02 0.05 0.06 -0.01 0.02 6 1 0.03 0.19 0.05 -0.12 -0.04 0.02 0.14 -0.01 0.04 7 6 -0.09 -0.03 0.04 -0.08 -0.05 -0.05 -0.01 0.01 -0.14 8 1 -0.16 -0.01 0.08 -0.07 -0.13 -0.11 0.01 -0.05 -0.18 9 6 -0.02 -0.10 0.00 -0.10 0.04 -0.03 0.10 0.02 -0.06 10 1 -0.06 -0.09 0.02 -0.14 0.00 -0.06 0.23 0.03 -0.11 11 6 0.02 -0.03 -0.06 -0.06 0.03 -0.02 0.11 0.02 0.06 12 6 0.06 0.00 -0.04 0.01 -0.02 0.00 0.11 0.07 0.03 13 1 0.08 -0.04 -0.09 0.06 -0.07 -0.08 0.06 0.14 0.12 14 6 0.01 0.03 0.02 0.03 0.00 -0.01 0.16 0.00 -0.05 15 1 0.03 0.06 0.05 0.03 -0.03 -0.03 0.15 0.04 -0.04 16 6 0.00 0.02 0.04 0.11 0.02 0.04 0.00 -0.11 -0.05 17 1 0.01 0.02 0.05 0.09 0.01 0.06 0.02 -0.13 -0.09 18 6 0.00 0.02 0.05 -0.03 -0.01 0.07 -0.04 -0.06 -0.07 19 1 -0.09 -0.03 0.05 -0.09 -0.03 0.02 -0.10 -0.08 -0.14 20 1 -0.01 0.12 0.06 -0.07 0.05 0.21 -0.05 0.02 -0.06 21 6 0.06 -0.03 0.00 -0.09 -0.02 0.01 -0.01 -0.01 0.02 22 1 0.08 -0.02 0.02 -0.15 -0.05 -0.05 -0.08 -0.05 -0.01 23 8 0.03 0.00 -0.05 0.26 -0.01 0.06 0.03 0.02 0.09 24 1 0.06 0.00 -0.04 -0.14 -0.07 -0.09 0.12 0.03 0.06 25 1 0.01 0.00 -0.07 -0.12 0.03 0.01 -0.13 0.14 0.16 26 8 -0.03 0.04 0.02 0.28 0.03 0.02 -0.09 -0.06 0.01 27 6 -0.06 -0.07 -0.04 -0.07 -0.15 -0.08 -0.10 -0.05 0.00 28 1 0.05 -0.05 -0.06 0.13 -0.12 -0.06 -0.16 -0.09 0.10 29 1 -0.12 -0.17 -0.09 -0.09 -0.32 -0.10 0.04 0.05 0.15 30 1 -0.05 -0.08 -0.05 -0.14 -0.24 -0.10 -0.27 -0.16 0.01 31 6 -0.14 0.03 0.02 -0.02 0.08 0.08 0.07 -0.02 -0.02 32 1 -0.02 -0.18 -0.02 -0.12 0.20 0.19 0.07 0.02 -0.07 33 1 -0.24 -0.04 0.04 0.13 0.09 0.08 0.03 0.00 -0.03 34 1 -0.34 0.07 0.07 0.04 0.07 0.08 0.14 -0.03 -0.03 35 8 0.06 -0.05 -0.10 -0.02 0.02 0.05 -0.06 -0.05 -0.01 36 1 0.00 -0.10 -0.03 -0.01 -0.09 0.06 -0.11 0.03 0.02 37 17 0.00 0.01 0.00 0.01 0.00 -0.07 -0.01 -0.01 -0.03 38 1 0.13 0.00 0.00 0.04 -0.06 0.07 0.01 0.09 -0.08 39 35 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 40 8 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.02 41 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 42 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 -0.04 -0.01 43 1 0.00 -0.01 -0.01 0.01 0.03 -0.02 0.01 0.01 -0.01 44 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 45 1 0.01 0.00 -0.05 0.05 0.04 -0.14 -0.01 -0.02 -0.03 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 40 41 42 A A A Frequencies -- 503.7840 511.4656 513.6134 Red. masses -- 2.9827 17.4236 15.7247 Frc consts -- 0.4460 2.6855 2.4440 IR Inten -- 35.6066 11.4279 4.1561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.03 0.00 -0.01 0.01 0.01 0.02 -0.01 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 -0.01 -0.04 0.01 0.00 0.00 -0.02 0.02 0.03 4 1 0.00 0.05 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 5 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 8 1 -0.12 -0.03 0.01 -0.01 -0.01 0.00 0.05 0.01 -0.01 9 6 0.00 0.02 0.05 0.00 0.01 0.01 0.00 -0.01 -0.02 10 1 0.01 0.04 0.07 0.00 0.01 0.01 0.00 -0.02 -0.03 11 6 0.05 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 12 6 0.08 0.03 -0.03 0.01 0.01 -0.01 -0.04 -0.01 0.02 13 1 0.08 -0.13 -0.18 0.01 -0.02 -0.03 -0.04 0.04 0.07 14 6 -0.02 0.17 -0.05 -0.01 0.03 0.00 0.00 -0.06 0.02 15 1 0.06 0.15 0.00 0.01 0.03 0.01 -0.03 -0.06 0.00 16 6 -0.15 0.15 -0.09 -0.03 0.02 -0.01 0.05 -0.05 0.03 17 1 -0.17 0.16 -0.07 -0.01 0.03 -0.02 0.06 -0.04 0.03 18 6 -0.03 -0.03 -0.09 0.00 0.00 -0.01 0.00 0.01 0.03 19 1 0.23 0.04 0.11 0.05 0.01 0.02 -0.11 -0.03 -0.03 20 1 0.03 -0.31 -0.24 0.01 -0.06 -0.05 -0.03 0.12 0.09 21 6 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 22 1 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 23 8 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.03 0.02 -0.01 24 1 0.09 0.00 -0.05 0.01 0.00 -0.01 -0.04 -0.01 0.02 25 1 -0.05 -0.05 0.05 -0.01 -0.01 0.02 0.00 0.02 -0.02 26 8 0.05 0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 27 6 -0.07 -0.06 -0.02 -0.01 -0.01 0.00 0.03 0.02 0.01 28 1 0.01 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 29 1 -0.07 -0.12 -0.01 -0.01 -0.01 0.00 0.03 0.05 0.01 30 1 -0.12 -0.11 -0.03 -0.02 -0.01 0.00 0.04 0.04 0.01 31 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.03 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 33 1 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.05 0.04 0.00 0.01 0.01 0.00 -0.02 -0.02 36 1 0.00 0.05 0.03 0.00 0.01 0.01 0.00 -0.02 -0.01 37 17 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 0.22 -0.01 0.13 0.04 0.00 0.02 -0.09 0.00 -0.05 39 35 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 40 8 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.01 0.00 0.02 41 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 42 1 -0.05 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 43 1 -0.03 -0.05 0.07 -0.01 -0.01 0.02 0.00 0.01 -0.01 44 1 0.05 -0.08 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 45 1 -0.19 -0.11 0.49 -0.04 -0.02 0.09 0.08 0.05 -0.19 46 5 -0.02 0.02 0.02 -0.12 -0.33 0.08 -0.09 0.09 0.29 47 9 -0.02 0.02 0.03 0.24 0.18 -0.25 -0.29 0.40 0.21 48 9 -0.01 -0.03 -0.01 -0.40 0.20 -0.04 -0.12 -0.16 -0.30 49 9 0.02 0.01 -0.03 0.05 -0.52 0.22 0.09 -0.13 -0.31 50 9 0.02 -0.02 0.00 0.18 0.34 0.03 0.37 -0.16 0.23 43 44 45 A A A Frequencies -- 515.0702 526.7439 541.1781 Red. masses -- 17.2378 2.9773 2.9384 Frc consts -- 2.6944 0.4867 0.5070 IR Inten -- 10.3162 2.0384 11.8803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.04 -0.02 0.15 0.09 -0.07 0.03 2 6 0.01 0.00 -0.01 -0.02 0.03 0.01 0.01 -0.07 -0.06 3 1 0.01 -0.02 -0.04 0.09 0.02 0.01 0.01 -0.25 -0.46 4 1 0.02 0.04 -0.02 -0.20 0.05 0.01 0.04 0.39 -0.12 5 6 0.01 0.00 0.01 -0.04 0.06 -0.12 -0.09 -0.02 0.05 6 1 0.01 -0.01 0.01 -0.07 0.10 -0.06 -0.18 -0.03 0.01 7 6 -0.02 0.01 0.01 0.10 -0.12 0.05 -0.05 0.01 -0.03 8 1 -0.04 0.00 0.01 0.15 -0.09 0.05 -0.10 -0.02 -0.02 9 6 0.00 0.00 0.02 -0.05 0.00 -0.03 0.04 -0.03 0.02 10 1 0.00 0.01 0.02 -0.21 -0.06 -0.03 0.09 -0.01 0.02 11 6 0.01 -0.01 0.00 -0.06 0.13 -0.05 0.04 0.05 0.05 12 6 0.02 0.01 0.00 0.03 0.00 -0.04 0.07 0.05 0.06 13 1 0.01 -0.01 -0.01 0.17 -0.16 -0.28 0.09 0.10 0.09 14 6 0.00 0.03 0.00 0.01 0.03 -0.04 0.10 -0.02 0.04 15 1 0.01 0.02 0.01 0.04 0.04 -0.01 0.07 0.02 0.04 16 6 -0.02 0.03 -0.01 -0.02 0.00 -0.02 -0.03 -0.08 -0.02 17 1 -0.02 0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.10 -0.08 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.04 0.01 -0.07 19 1 0.06 0.02 0.03 -0.05 -0.03 -0.01 -0.02 -0.01 -0.10 20 1 0.01 -0.07 -0.04 0.01 0.08 -0.04 0.05 0.10 -0.14 21 6 -0.02 0.00 -0.01 0.09 -0.02 0.03 0.14 0.00 0.00 22 1 -0.01 0.01 0.00 0.10 -0.02 0.01 0.19 0.04 0.04 23 8 -0.02 -0.02 -0.01 0.00 0.02 0.12 -0.11 0.07 0.01 24 1 0.02 -0.01 -0.01 -0.08 0.07 -0.11 0.09 0.12 0.11 25 1 -0.01 -0.02 0.00 0.05 -0.02 0.17 0.18 -0.10 -0.03 26 8 0.01 0.02 0.01 0.00 -0.11 -0.07 0.10 0.05 0.01 27 6 -0.02 -0.02 -0.01 0.05 0.05 0.01 -0.06 -0.06 -0.03 28 1 0.03 -0.01 0.00 -0.19 0.03 -0.10 0.04 -0.05 0.01 29 1 -0.02 -0.05 -0.01 0.02 0.20 -0.02 -0.04 -0.14 0.00 30 1 -0.03 -0.04 -0.01 0.21 0.25 0.06 -0.14 -0.13 -0.04 31 6 0.01 -0.01 0.00 -0.06 0.04 0.05 -0.11 0.06 0.03 32 1 0.02 -0.01 -0.02 -0.10 0.03 0.19 -0.12 0.07 0.06 33 1 -0.01 0.01 -0.01 0.13 -0.11 0.09 -0.10 0.09 0.03 34 1 0.02 -0.02 -0.02 -0.23 0.14 0.17 -0.10 0.04 0.01 35 8 0.01 0.01 0.01 -0.04 -0.02 0.00 -0.02 -0.02 -0.03 36 1 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.08 0.03 0.02 37 17 0.00 0.00 0.01 -0.02 -0.01 -0.04 -0.01 0.00 0.01 38 1 0.04 0.01 0.01 0.07 -0.15 0.23 0.01 0.05 0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 40 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.03 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 42 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 43 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 44 1 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 45 1 -0.03 -0.02 0.08 -0.03 -0.02 0.08 0.02 0.00 -0.07 46 5 0.32 -0.08 0.12 0.01 0.00 0.00 0.00 0.00 0.00 47 9 -0.19 -0.10 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.39 0.28 -0.18 0.01 0.00 0.00 0.00 0.00 0.00 49 9 -0.35 -0.15 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 50 9 -0.03 0.02 0.50 0.00 0.00 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 551.6770 583.4145 594.8254 Red. masses -- 4.0922 2.5598 1.4755 Frc consts -- 0.7338 0.5133 0.3076 IR Inten -- 39.4557 3.4107 154.7347 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.01 0.00 0.03 0.09 0.00 0.02 0.01 2 6 0.00 0.00 0.00 -0.06 0.01 0.02 -0.02 0.00 0.00 3 1 -0.08 -0.04 -0.10 -0.15 -0.07 -0.17 -0.06 -0.02 -0.05 4 1 0.04 0.11 -0.01 -0.09 0.22 0.00 -0.02 0.04 -0.01 5 6 -0.06 -0.03 0.06 0.00 -0.09 0.04 0.00 -0.03 0.01 6 1 -0.08 -0.02 0.06 0.01 -0.14 -0.05 0.00 -0.05 -0.02 7 6 0.05 0.04 -0.11 -0.06 0.07 0.07 -0.03 0.02 0.05 8 1 0.11 0.01 -0.15 -0.14 0.14 0.15 -0.05 0.07 0.09 9 6 0.07 -0.04 -0.08 -0.01 -0.09 0.05 -0.03 -0.04 0.01 10 1 0.21 -0.05 -0.15 -0.05 -0.10 0.05 -0.08 -0.06 0.01 11 6 0.00 0.00 0.12 0.01 0.04 -0.03 -0.02 0.02 -0.01 12 6 -0.14 -0.03 0.08 0.00 -0.01 -0.12 0.02 0.00 0.00 13 1 -0.29 -0.07 0.14 0.03 -0.19 -0.31 0.07 0.04 0.01 14 6 -0.14 0.07 -0.08 -0.03 0.07 -0.11 0.05 -0.05 0.03 15 1 -0.13 -0.04 -0.14 0.01 0.10 -0.06 0.05 -0.04 0.03 16 6 -0.06 0.15 -0.06 0.00 0.01 0.03 0.03 -0.05 0.02 17 1 -0.04 0.22 0.00 0.01 0.06 0.08 -0.01 -0.10 0.03 18 6 -0.03 -0.05 0.01 0.00 0.00 0.05 0.01 0.00 0.03 19 1 -0.17 -0.15 0.14 -0.07 -0.03 0.03 -0.05 -0.01 -0.02 20 1 -0.03 0.12 -0.02 0.00 0.10 0.06 -0.02 0.04 0.11 21 6 0.10 -0.13 0.03 0.02 0.00 0.03 0.00 0.00 0.02 22 1 0.08 -0.14 0.07 0.00 -0.01 0.00 -0.01 -0.01 0.00 23 8 0.15 0.13 0.00 -0.02 0.02 0.05 0.02 0.02 0.01 24 1 -0.02 0.06 0.21 0.13 0.08 -0.05 -0.02 0.03 -0.01 25 1 0.00 0.01 -0.15 0.00 0.04 0.12 0.01 0.02 0.01 26 8 -0.03 -0.01 0.03 -0.04 0.10 -0.01 -0.02 0.04 0.00 27 6 0.03 0.02 0.01 0.01 0.01 0.01 0.02 0.01 0.01 28 1 -0.01 0.00 0.07 0.17 0.05 0.00 0.09 0.03 -0.02 29 1 0.12 0.08 0.10 -0.06 -0.12 -0.07 -0.04 -0.05 -0.06 30 1 -0.08 -0.05 0.01 0.05 -0.01 -0.02 0.07 0.03 -0.01 31 6 -0.07 0.04 0.02 0.08 -0.05 -0.03 0.03 -0.02 -0.01 32 1 -0.08 0.07 0.00 0.05 0.03 -0.09 0.02 0.00 -0.04 33 1 -0.10 0.08 0.01 0.01 0.07 -0.06 0.00 0.02 -0.02 34 1 -0.01 0.02 -0.01 0.24 -0.12 -0.12 0.08 -0.05 -0.05 35 8 -0.03 -0.11 -0.09 0.02 -0.06 -0.09 0.01 -0.03 -0.04 36 1 -0.11 -0.05 -0.02 -0.05 -0.04 -0.02 -0.01 -0.04 -0.02 37 17 -0.01 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 38 1 -0.17 -0.01 0.03 0.08 -0.12 0.11 -0.02 -0.01 0.00 39 35 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 40 8 0.01 0.01 -0.04 0.00 0.00 0.04 -0.01 0.00 -0.08 41 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 42 1 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 43 1 -0.02 0.00 0.04 0.01 -0.04 -0.05 -0.01 0.07 0.09 44 1 0.03 -0.02 0.01 -0.05 0.02 -0.01 0.09 -0.05 0.02 45 1 -0.12 -0.06 0.28 0.21 0.08 -0.44 -0.39 -0.14 0.81 46 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 9 0.00 -0.01 0.00 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 0.00 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 -- 612.8388 651.6664 725.9384 Red. masses -- 3.3881 3.2083 4.1792 Frc consts -- 0.7497 0.8028 1.2976 IR Inten -- 8.6582 10.6172 50.6032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.05 0.16 -0.03 -0.03 -0.03 0.06 2 6 0.03 -0.04 -0.03 -0.10 0.08 0.03 -0.02 0.04 0.05 3 1 0.09 -0.05 -0.04 -0.34 0.15 0.15 -0.01 0.00 -0.04 4 1 0.04 -0.02 -0.03 -0.12 -0.07 0.04 -0.06 0.13 0.04 5 6 0.04 0.02 0.01 -0.06 -0.09 -0.02 0.00 -0.01 0.02 6 1 0.04 0.01 0.00 -0.04 -0.12 -0.06 0.02 -0.02 -0.01 7 6 -0.02 0.01 0.09 -0.02 0.00 0.06 0.01 0.00 -0.04 8 1 -0.01 0.08 0.13 0.01 0.04 0.07 -0.08 -0.01 -0.01 9 6 -0.09 -0.06 -0.03 -0.08 0.02 0.00 0.11 -0.02 0.07 10 1 -0.21 -0.14 -0.06 -0.14 0.01 0.02 0.13 0.00 0.07 11 6 -0.09 0.06 0.02 -0.04 -0.10 -0.05 0.08 0.08 -0.08 12 6 0.05 0.06 0.18 0.06 0.02 0.04 -0.04 -0.02 -0.15 13 1 0.12 0.12 0.18 0.05 0.11 0.13 0.21 0.02 -0.27 14 6 0.08 0.01 0.12 0.01 0.04 0.09 -0.17 -0.23 0.29 15 1 0.04 -0.07 0.05 0.01 0.01 0.08 -0.05 -0.31 0.34 16 6 -0.03 0.04 -0.10 -0.05 0.05 -0.05 0.04 0.11 -0.06 17 1 0.03 0.03 -0.21 -0.04 0.04 -0.07 0.09 0.07 -0.19 18 6 -0.05 -0.05 -0.14 0.01 -0.06 -0.07 -0.01 0.00 -0.07 19 1 0.20 0.05 -0.05 -0.26 -0.22 0.03 0.08 0.01 0.07 20 1 -0.01 -0.30 -0.25 0.02 0.27 -0.16 0.01 -0.08 -0.11 21 6 -0.10 0.01 -0.02 0.20 -0.13 -0.04 0.01 -0.07 -0.05 22 1 -0.09 0.02 0.00 0.11 -0.19 0.04 0.01 -0.07 -0.03 23 8 0.14 0.05 0.05 -0.01 -0.08 -0.06 0.04 0.02 0.03 24 1 -0.18 0.02 0.03 -0.13 -0.16 -0.08 0.32 0.13 -0.16 25 1 -0.01 -0.07 -0.09 -0.06 0.20 0.07 -0.09 -0.03 0.04 26 8 -0.05 0.04 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.01 27 6 0.06 0.04 0.02 0.02 0.01 0.01 -0.03 -0.02 -0.02 28 1 0.13 0.07 -0.04 0.05 0.03 -0.03 -0.07 -0.04 0.02 29 1 -0.07 -0.04 -0.11 -0.06 -0.02 -0.07 0.06 0.01 0.07 30 1 0.20 0.10 0.00 0.11 0.06 0.00 -0.14 -0.06 0.00 31 6 0.04 -0.03 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 32 1 0.08 -0.09 -0.06 -0.09 0.16 0.03 -0.01 0.03 -0.01 33 1 -0.03 -0.01 -0.02 0.10 0.02 -0.01 0.01 0.02 -0.01 34 1 0.02 -0.04 -0.04 0.17 -0.03 -0.02 0.06 -0.02 -0.02 35 8 0.02 -0.08 -0.09 0.02 0.05 0.04 -0.01 -0.01 -0.01 36 1 -0.01 -0.13 -0.05 0.10 -0.06 -0.01 -0.09 0.14 0.04 37 17 0.00 0.00 0.02 -0.01 0.01 0.04 -0.01 0.01 0.02 38 1 0.02 0.07 0.14 0.15 0.15 -0.09 0.02 -0.11 0.02 39 35 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 40 8 0.00 -0.01 0.04 0.00 0.00 0.02 0.01 0.00 0.00 41 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 42 1 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 43 1 0.01 -0.04 -0.04 0.00 -0.03 -0.01 0.00 0.02 0.00 44 1 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 0.01 45 1 0.17 0.05 -0.36 0.04 0.00 -0.07 0.03 0.01 -0.03 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 52 53 54 A A A Frequencies -- 762.0113 821.0791 844.8602 Red. masses -- 18.9449 2.5329 3.6244 Frc consts -- 6.4814 1.0061 1.5243 IR Inten -- 3.6014 23.0592 50.5735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.01 0.08 0.11 0.12 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 -0.07 -0.15 3 1 0.00 0.00 0.00 0.03 -0.09 -0.13 -0.08 0.07 0.17 4 1 0.00 0.00 0.00 -0.04 0.25 0.04 -0.07 -0.39 -0.11 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.06 6 1 0.00 0.00 0.00 -0.04 -0.03 -0.04 -0.03 0.07 0.06 7 6 0.00 0.00 0.00 0.01 -0.03 0.02 -0.05 0.07 0.01 8 1 0.00 0.00 0.00 0.06 0.03 0.03 -0.09 -0.03 -0.04 9 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.02 0.00 0.01 10 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.07 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 -0.08 -0.03 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.07 -0.11 -0.05 -0.02 0.04 -0.01 13 1 0.00 0.01 0.01 -0.05 0.22 0.32 0.06 -0.06 -0.16 14 6 0.00 0.00 0.00 0.07 -0.09 -0.02 -0.07 0.00 0.07 15 1 0.00 0.00 0.00 0.12 -0.16 -0.02 -0.04 -0.07 0.05 16 6 0.00 0.00 0.00 -0.05 0.13 -0.05 0.05 0.02 -0.04 17 1 -0.01 0.01 0.01 0.01 0.16 -0.11 0.07 0.04 -0.05 18 6 0.00 0.00 0.00 -0.07 0.00 0.09 -0.07 -0.15 -0.04 19 1 0.01 0.00 0.00 0.17 0.07 0.28 -0.09 -0.14 -0.12 20 1 0.00 0.00 0.00 -0.02 -0.23 -0.06 -0.07 -0.02 -0.07 21 6 0.00 0.00 0.00 -0.02 0.02 0.16 -0.02 0.12 0.26 22 1 0.00 0.00 0.00 0.02 0.04 0.14 -0.10 0.05 0.34 23 8 0.00 0.00 0.00 -0.03 0.06 -0.05 -0.04 -0.03 0.01 24 1 0.00 0.00 0.00 -0.13 -0.06 0.08 0.09 0.01 -0.06 25 1 0.00 0.00 0.00 0.07 -0.01 -0.01 0.17 0.14 0.11 26 8 0.00 0.00 0.00 -0.01 0.01 -0.04 0.04 -0.05 0.10 27 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.05 0.01 28 1 0.00 0.00 0.00 -0.07 -0.01 -0.06 0.27 0.07 0.13 29 1 0.00 0.00 0.00 -0.06 0.01 -0.05 -0.01 -0.12 0.01 30 1 0.00 0.00 0.00 0.09 0.07 0.02 -0.11 -0.15 -0.07 31 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.02 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.01 -0.05 0.04 33 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.09 0.02 34 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.16 0.09 0.06 35 8 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 36 1 0.00 0.00 0.00 0.05 -0.06 -0.02 -0.01 0.00 0.01 37 17 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.03 -0.06 38 1 -0.01 0.00 -0.01 -0.11 0.09 -0.50 0.13 0.00 0.16 39 35 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 42 1 0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 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 0.03 0.00 -0.07 0.01 0.00 0.00 46 5 0.06 -0.04 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 9 -0.24 0.31 0.32 0.00 0.00 0.00 0.00 0.00 0.00 48 9 0.47 0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 9 -0.04 -0.46 0.16 0.00 0.00 0.00 0.00 0.00 0.00 50 9 -0.23 0.05 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 848.2088 890.2965 898.5546 Red. masses -- 2.6138 2.0822 2.1514 Frc consts -- 1.1080 0.9724 1.0234 IR Inten -- 23.7809 7.6631 4.9609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.04 0.02 0.01 -0.05 0.03 -0.01 0.04 2 6 -0.10 -0.01 -0.06 0.05 0.05 -0.07 0.04 0.03 0.12 3 1 0.01 0.04 0.08 0.02 0.17 0.19 0.10 -0.10 -0.16 4 1 -0.30 -0.16 -0.05 0.13 -0.26 -0.03 0.03 0.35 0.08 5 6 0.00 0.05 -0.10 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 6 1 -0.05 0.16 0.08 0.18 -0.10 -0.01 -0.09 -0.01 -0.02 7 6 -0.07 0.09 0.03 -0.02 0.00 -0.06 -0.05 0.02 -0.08 8 1 -0.11 -0.06 -0.05 -0.16 -0.08 -0.05 -0.24 -0.13 -0.09 9 6 0.00 0.02 -0.02 -0.02 -0.05 0.07 -0.07 -0.06 0.07 10 1 0.06 0.00 -0.07 -0.06 -0.05 0.08 -0.07 -0.02 0.11 11 6 0.02 0.01 0.01 -0.05 0.06 0.02 -0.04 -0.07 -0.01 12 6 0.03 -0.05 -0.03 -0.03 0.01 -0.01 0.01 0.00 -0.03 13 1 -0.02 0.09 0.13 0.09 0.00 -0.10 -0.04 -0.02 -0.02 14 6 0.04 -0.05 -0.03 0.13 -0.05 -0.03 -0.01 0.06 0.03 15 1 0.06 -0.04 -0.01 0.16 -0.08 -0.02 -0.02 0.11 0.06 16 6 -0.06 0.04 -0.01 -0.06 0.04 -0.01 0.05 -0.03 0.03 17 1 -0.06 0.02 -0.02 -0.06 -0.02 -0.09 0.08 -0.01 0.03 18 6 0.05 0.10 0.04 -0.05 0.05 0.07 -0.02 -0.04 -0.04 19 1 0.04 0.06 0.14 0.15 0.10 0.26 0.01 0.00 -0.12 20 1 0.07 0.08 -0.01 0.01 -0.18 -0.09 -0.04 -0.08 0.03 21 6 0.06 -0.07 -0.06 0.02 -0.04 0.01 -0.03 0.03 -0.04 22 1 0.08 -0.05 -0.10 0.06 -0.01 -0.03 0.00 0.05 -0.03 23 8 0.00 0.03 0.02 -0.01 -0.06 0.04 0.02 0.04 -0.05 24 1 -0.02 0.02 0.06 0.04 0.05 -0.05 -0.05 -0.04 0.04 25 1 -0.11 -0.08 -0.02 -0.08 0.04 0.03 0.07 -0.03 -0.05 26 8 0.03 -0.07 0.14 0.01 -0.02 -0.02 -0.01 -0.07 -0.02 27 6 0.00 0.07 0.02 0.06 0.06 -0.01 0.09 0.10 -0.01 28 1 0.39 0.11 0.16 0.13 0.03 0.15 0.29 0.08 0.26 29 1 -0.05 -0.17 -0.02 0.23 0.06 0.17 0.31 0.04 0.23 30 1 -0.08 -0.17 -0.09 -0.17 -0.11 -0.01 -0.24 -0.19 -0.04 31 6 0.06 -0.02 -0.06 -0.07 0.01 0.03 -0.02 0.00 -0.03 32 1 0.08 -0.13 0.10 -0.19 0.24 -0.03 -0.10 0.07 0.11 33 1 0.27 -0.27 0.01 -0.09 0.18 -0.01 0.17 -0.12 0.01 34 1 -0.19 0.11 0.12 0.21 -0.07 -0.05 -0.07 0.08 0.09 35 8 0.01 -0.03 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 36 1 0.00 -0.05 -0.01 -0.03 0.05 0.02 0.02 -0.03 0.00 37 17 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 38 1 -0.12 -0.01 -0.20 -0.21 -0.15 0.11 0.19 0.10 -0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 41 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 43 1 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 44 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 45 1 0.01 -0.01 -0.02 0.02 0.00 -0.04 -0.02 0.01 0.03 46 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -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 58 59 60 A A A Frequencies -- 929.2409 934.9177 946.9869 Red. masses -- 2.5960 1.9884 1.9069 Frc consts -- 1.3207 1.0240 1.0075 IR Inten -- 38.3978 1.5711 15.2371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 -0.03 -0.04 -0.11 -0.03 0.03 0.02 -0.07 2 6 -0.10 0.00 0.00 0.05 0.12 0.04 -0.02 0.02 0.11 3 1 -0.07 0.00 0.00 0.23 0.12 0.09 -0.14 -0.07 -0.13 4 1 -0.12 -0.01 0.00 0.10 0.04 0.05 0.10 0.28 0.07 5 6 0.03 0.07 0.06 -0.05 -0.05 -0.04 -0.05 0.03 -0.01 6 1 0.04 0.06 0.05 0.19 -0.08 -0.04 -0.30 0.07 0.02 7 6 0.03 -0.04 -0.06 -0.03 0.03 0.04 0.02 0.02 0.01 8 1 -0.13 -0.10 -0.03 0.04 0.04 0.03 0.01 0.04 0.03 9 6 -0.03 -0.05 0.07 0.02 0.02 -0.04 0.04 0.00 0.01 10 1 -0.11 -0.04 0.11 0.06 0.02 -0.06 0.05 0.00 0.01 11 6 -0.04 -0.02 -0.03 0.04 0.00 -0.01 -0.01 0.01 -0.04 12 6 0.01 0.01 0.03 0.00 0.02 0.05 -0.09 0.06 0.07 13 1 0.04 0.03 0.03 -0.01 -0.02 0.02 0.05 -0.10 -0.17 14 6 0.00 0.02 0.01 -0.05 0.01 -0.01 0.07 -0.02 -0.02 15 1 0.00 -0.03 -0.02 -0.09 -0.01 -0.05 0.04 -0.11 -0.09 16 6 -0.03 0.01 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.01 17 1 -0.08 -0.03 -0.06 0.01 -0.04 -0.02 0.00 -0.04 -0.09 18 6 0.13 0.07 -0.03 0.05 0.06 -0.03 -0.05 0.02 0.04 19 1 -0.10 -0.01 -0.15 0.04 0.08 -0.15 0.11 0.07 0.15 20 1 0.12 0.40 -0.06 0.04 0.10 -0.03 0.00 -0.15 -0.10 21 6 0.03 -0.01 0.20 0.00 0.00 0.12 0.03 -0.01 0.05 22 1 0.01 -0.03 0.28 0.10 0.07 0.17 0.09 0.04 0.04 23 8 0.01 0.00 -0.03 0.00 0.01 -0.02 0.01 -0.06 -0.05 24 1 -0.04 -0.01 -0.03 0.05 0.01 -0.01 0.10 -0.02 -0.15 25 1 -0.17 -0.11 -0.17 -0.14 -0.12 -0.14 0.03 0.01 -0.11 26 8 -0.01 0.03 -0.02 0.00 -0.03 0.00 -0.02 0.01 0.02 27 6 0.06 0.00 -0.05 -0.03 0.01 0.04 -0.02 -0.03 -0.02 28 1 -0.14 -0.06 0.08 0.13 0.05 -0.03 -0.09 -0.04 -0.03 29 1 0.32 0.17 0.23 -0.20 -0.12 -0.14 -0.01 0.01 0.00 30 1 -0.21 -0.05 0.03 0.13 0.02 -0.03 -0.04 0.00 0.00 31 6 0.06 0.00 0.03 -0.06 -0.06 -0.03 0.06 -0.03 -0.08 32 1 0.21 -0.20 -0.10 -0.35 0.42 0.09 0.07 -0.13 0.13 33 1 -0.16 0.06 0.01 0.27 0.01 -0.04 0.30 -0.31 0.00 34 1 -0.02 -0.05 -0.07 0.33 -0.05 0.03 -0.18 0.12 0.12 35 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.04 0.00 0.00 -0.02 0.00 -0.03 0.06 0.02 37 17 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 38 1 0.06 0.04 0.01 0.05 0.03 0.07 -0.14 -0.15 0.37 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 44 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 45 1 -0.01 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 46 5 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 980.8922 995.1203 1004.8752 Red. masses -- 1.9791 2.5687 2.2906 Frc consts -- 1.1219 1.4987 1.3628 IR Inten -- 50.0205 20.5285 71.5565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.02 0.05 -0.04 0.06 0.00 0.01 0.01 2 6 0.11 -0.04 0.03 -0.07 0.02 0.00 -0.02 -0.03 0.05 3 1 0.05 -0.08 -0.09 0.00 0.04 0.05 -0.08 -0.09 -0.09 4 1 0.37 0.08 0.02 -0.31 -0.02 0.00 -0.14 0.15 0.03 5 6 -0.03 -0.03 0.00 0.03 0.01 -0.02 0.07 -0.01 0.00 6 1 -0.17 -0.02 -0.02 0.16 0.00 -0.02 0.08 -0.05 -0.08 7 6 -0.01 0.00 0.01 0.02 0.00 0.03 -0.07 -0.03 -0.01 8 1 -0.08 -0.01 0.03 -0.19 -0.05 0.09 0.01 -0.07 -0.06 9 6 0.01 0.00 0.01 0.05 -0.01 0.03 0.00 -0.01 -0.06 10 1 -0.06 -0.04 0.00 -0.13 -0.06 0.04 0.10 0.05 -0.05 11 6 0.01 0.06 -0.03 0.02 0.05 -0.14 0.06 -0.04 -0.01 12 6 0.07 0.00 0.05 0.07 0.02 0.18 -0.04 0.06 0.05 13 1 0.16 0.14 0.11 0.17 0.13 0.21 0.03 -0.07 -0.12 14 6 -0.04 -0.06 -0.04 -0.11 -0.05 -0.11 0.00 -0.03 -0.01 15 1 -0.02 -0.17 -0.09 -0.26 -0.21 -0.31 -0.01 -0.13 -0.07 16 6 -0.09 0.05 -0.06 0.01 -0.02 0.00 -0.01 -0.01 -0.03 17 1 -0.21 0.06 0.10 0.03 0.08 0.09 -0.01 -0.04 -0.09 18 6 0.12 -0.03 0.04 -0.06 -0.03 0.05 0.02 0.02 0.03 19 1 -0.28 -0.21 -0.02 0.06 0.02 0.05 0.01 0.01 0.06 20 1 0.04 0.39 0.23 -0.05 -0.18 0.07 0.01 0.03 0.04 21 6 -0.08 0.03 -0.03 0.02 0.03 -0.05 -0.01 -0.02 0.00 22 1 -0.29 -0.12 0.03 0.12 0.11 -0.10 -0.03 -0.03 0.00 23 8 -0.01 -0.04 0.04 0.01 0.00 -0.06 0.00 0.00 -0.04 24 1 0.01 0.03 -0.07 0.00 0.00 -0.20 0.21 -0.01 -0.07 25 1 0.01 0.08 0.09 0.13 -0.05 0.06 0.00 0.00 -0.05 26 8 -0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.08 -0.08 27 6 0.00 0.02 0.00 -0.01 0.01 -0.05 0.00 0.08 0.08 28 1 0.07 0.02 0.05 -0.02 -0.03 0.09 0.41 0.16 0.07 29 1 0.03 -0.02 0.03 0.15 0.03 0.13 -0.22 -0.20 -0.15 30 1 -0.05 -0.04 -0.02 -0.22 -0.11 -0.02 0.19 -0.03 -0.06 31 6 -0.01 0.00 -0.04 -0.01 0.00 0.03 -0.01 0.06 0.08 32 1 -0.06 0.02 0.08 -0.01 0.05 -0.06 0.15 -0.13 -0.13 33 1 0.14 -0.12 0.00 -0.10 0.12 0.00 -0.36 0.21 0.03 34 1 -0.08 0.07 0.07 0.10 -0.06 -0.06 -0.09 -0.04 -0.09 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.03 36 1 -0.03 0.04 0.01 -0.04 0.10 0.03 0.05 -0.09 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.08 0.00 -0.05 0.05 0.09 0.06 0.03 -0.04 0.25 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 0.01 0.02 -0.06 -0.02 0.00 0.01 0.00 41 6 0.01 0.01 0.01 -0.02 0.09 0.02 0.00 -0.01 0.00 42 1 -0.03 0.04 -0.01 0.00 0.04 0.01 -0.01 0.00 0.00 43 1 0.00 -0.06 -0.02 -0.02 0.07 0.01 0.01 -0.02 -0.01 44 1 -0.04 0.04 0.00 0.00 0.05 0.02 0.00 0.01 0.00 45 1 0.01 -0.07 -0.05 0.04 -0.01 -0.02 -0.01 -0.01 0.00 46 5 -0.03 0.04 0.01 0.00 -0.02 -0.04 -0.01 0.07 0.16 47 9 0.01 -0.01 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.03 48 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 9 0.00 -0.01 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 0.01 -0.01 0.00 -0.04 64 65 66 A A A Frequencies -- 1008.3819 1024.9364 1038.0491 Red. masses -- 5.9635 3.9567 6.3189 Frc consts -- 3.5727 2.4489 4.0117 IR Inten -- 433.3510 68.2526 643.9216 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.03 -0.02 0.11 0.01 -0.05 -0.02 2 6 0.00 0.03 -0.04 -0.02 -0.01 0.00 -0.07 0.02 0.04 3 1 0.05 0.08 0.09 0.19 -0.02 0.00 0.06 -0.01 -0.02 4 1 0.00 -0.11 -0.03 -0.33 0.02 -0.01 -0.23 0.08 0.03 5 6 -0.04 0.01 -0.01 0.04 0.00 -0.06 0.02 0.03 -0.01 6 1 0.02 0.04 0.05 0.25 -0.01 -0.04 0.14 0.01 -0.02 7 6 0.05 0.03 0.01 0.04 0.04 0.03 0.00 0.01 -0.01 8 1 -0.02 0.05 0.06 -0.01 0.05 0.06 0.05 0.00 -0.03 9 6 0.00 0.01 0.05 0.05 0.00 0.02 0.02 0.00 0.00 10 1 -0.08 -0.03 0.04 0.04 -0.01 0.02 0.09 0.02 -0.01 11 6 -0.05 0.02 0.00 -0.03 -0.03 -0.09 -0.03 0.01 0.02 12 6 0.04 -0.04 -0.02 -0.09 -0.02 0.04 -0.07 -0.03 -0.04 13 1 -0.03 0.05 0.10 -0.04 -0.04 -0.01 -0.07 -0.04 -0.05 14 6 -0.03 0.04 0.00 0.08 0.02 0.04 0.11 0.04 0.06 15 1 -0.08 0.13 0.02 0.06 -0.11 -0.05 0.20 0.08 0.15 16 6 0.04 -0.03 0.02 -0.02 0.05 -0.01 -0.04 0.03 0.04 17 1 0.04 -0.05 -0.03 -0.02 0.11 0.06 -0.14 0.05 0.19 18 6 -0.03 -0.02 -0.01 0.04 -0.07 0.01 0.01 -0.08 -0.02 19 1 0.04 0.01 -0.02 -0.16 -0.17 -0.03 -0.11 -0.12 -0.09 20 1 -0.04 -0.07 0.02 -0.02 0.12 0.21 0.00 0.06 -0.02 21 6 0.02 0.02 -0.02 -0.05 0.05 -0.05 0.01 0.07 -0.01 22 1 0.07 0.06 -0.04 -0.11 0.01 0.01 0.05 0.09 0.09 23 8 0.00 0.02 0.01 0.01 0.02 -0.09 0.02 -0.02 -0.04 24 1 -0.18 0.00 0.05 -0.01 -0.05 -0.13 -0.01 0.01 0.01 25 1 0.02 -0.02 0.04 0.20 -0.05 0.09 0.14 -0.08 -0.08 26 8 0.00 0.06 0.07 0.00 0.00 0.05 0.00 -0.02 0.00 27 6 0.00 -0.06 -0.07 -0.03 -0.03 -0.04 -0.01 0.00 0.02 28 1 -0.32 -0.13 -0.05 -0.11 -0.05 -0.01 0.05 0.02 -0.01 29 1 0.19 0.16 0.13 0.03 0.02 0.03 -0.08 -0.05 -0.05 30 1 -0.17 0.01 0.05 -0.12 -0.04 -0.01 0.05 0.00 -0.01 31 6 0.00 -0.05 -0.05 -0.04 -0.01 0.02 0.00 -0.01 0.02 32 1 -0.13 0.13 0.08 -0.13 0.17 -0.02 -0.01 0.04 -0.04 33 1 0.25 -0.11 -0.02 -0.02 0.12 -0.01 -0.05 0.08 -0.01 34 1 0.11 0.01 0.05 0.15 -0.05 -0.03 0.08 -0.05 -0.03 35 8 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 0.07 0.00 -0.04 0.10 0.03 -0.03 0.05 0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 0.08 -0.17 -0.16 -0.11 0.12 -0.27 -0.18 0.04 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 -0.01 -0.06 0.24 0.04 0.03 -0.14 -0.03 41 6 0.00 0.02 0.01 0.07 -0.28 -0.06 -0.03 0.16 0.03 42 1 0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.01 0.14 0.03 43 1 0.00 0.01 -0.01 0.07 -0.18 -0.03 -0.05 0.01 0.02 44 1 0.02 0.01 0.01 0.02 -0.16 -0.06 -0.06 0.07 0.04 45 1 0.00 0.00 0.01 -0.13 0.07 0.09 0.07 -0.10 -0.08 46 5 -0.08 0.26 0.52 -0.02 0.05 -0.03 -0.31 0.40 -0.23 47 9 0.06 -0.10 -0.12 0.00 -0.01 0.00 0.04 -0.05 -0.02 48 9 0.02 -0.01 -0.03 0.00 0.00 0.00 0.07 -0.01 0.01 49 9 0.00 -0.04 -0.02 0.00 -0.02 0.01 0.01 -0.14 0.05 50 9 -0.05 -0.01 -0.13 0.01 0.00 0.01 0.06 -0.03 0.10 67 68 69 A A A Frequencies -- 1045.4746 1053.9214 1064.5660 Red. masses -- 3.4523 2.5658 10.9067 Frc consts -- 2.2233 1.6791 7.2827 IR Inten -- 80.9942 94.6821 606.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.08 0.01 -0.05 -0.10 0.00 0.01 0.00 2 6 0.01 0.03 -0.01 -0.06 0.04 0.06 0.01 -0.01 0.01 3 1 -0.20 0.06 0.03 -0.13 0.02 -0.01 -0.03 -0.03 -0.03 4 1 0.24 -0.05 0.00 0.01 0.12 0.05 0.00 0.02 0.01 5 6 -0.04 -0.01 0.06 0.00 0.03 0.02 0.02 0.00 -0.01 6 1 -0.24 0.00 0.03 0.00 0.01 -0.02 0.03 -0.02 -0.04 7 6 -0.03 -0.04 0.00 -0.01 -0.03 0.02 0.01 0.02 0.02 8 1 -0.09 -0.07 0.00 -0.10 -0.08 0.04 -0.02 0.02 0.04 9 6 -0.01 0.02 -0.01 0.10 0.04 0.01 0.05 0.02 0.02 10 1 -0.10 -0.02 -0.02 0.02 -0.04 -0.05 0.03 -0.01 -0.01 11 6 0.04 0.07 0.02 -0.04 0.13 -0.01 -0.04 0.01 -0.02 12 6 0.10 -0.01 0.02 0.01 -0.12 -0.02 -0.01 -0.02 -0.01 13 1 0.09 0.12 0.14 -0.03 0.11 0.22 -0.02 0.01 0.03 14 6 -0.14 -0.04 -0.06 0.03 0.05 0.03 0.02 0.03 0.01 15 1 -0.22 -0.01 -0.11 -0.02 0.22 0.09 -0.01 0.08 0.02 16 6 0.08 -0.03 0.03 0.00 0.04 0.08 -0.01 0.00 0.00 17 1 0.13 0.02 0.03 -0.05 0.09 0.22 -0.04 -0.06 -0.02 18 6 -0.08 0.05 -0.02 -0.02 -0.08 -0.06 0.01 0.00 -0.01 19 1 0.19 0.19 -0.04 -0.09 -0.11 -0.11 -0.02 -0.02 0.01 20 1 -0.04 -0.28 -0.10 -0.03 0.03 -0.06 0.01 0.05 -0.02 21 6 0.05 -0.05 0.04 0.03 0.08 0.00 -0.01 -0.01 0.01 22 1 0.18 0.05 -0.04 0.10 0.13 0.12 -0.04 -0.03 0.02 23 8 -0.02 -0.03 0.07 0.01 -0.08 0.01 0.00 -0.01 -0.01 24 1 -0.03 0.05 0.03 -0.18 0.06 -0.02 -0.13 -0.02 -0.02 25 1 -0.15 0.05 -0.04 0.09 -0.05 -0.07 0.00 0.01 0.01 26 8 0.00 -0.01 -0.05 0.00 -0.04 -0.06 0.00 -0.02 -0.01 27 6 0.02 0.03 0.02 -0.03 0.05 0.03 -0.02 0.00 -0.01 28 1 0.12 0.04 0.06 0.25 0.09 0.09 0.02 0.00 0.01 29 1 0.01 -0.03 0.01 -0.11 -0.15 -0.05 -0.03 -0.04 -0.01 30 1 0.01 -0.02 -0.01 -0.01 -0.10 -0.07 -0.04 -0.03 -0.02 31 6 0.04 0.01 -0.01 0.03 0.00 0.03 -0.01 0.01 0.01 32 1 0.14 -0.17 0.00 0.08 -0.07 -0.06 0.00 0.00 0.00 33 1 -0.03 -0.08 0.02 -0.09 0.06 0.01 -0.04 0.02 0.01 34 1 -0.12 0.03 0.01 0.02 -0.05 -0.04 0.00 0.00 -0.01 35 8 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.02 -0.01 36 1 -0.01 -0.01 0.00 -0.15 0.25 0.08 -0.07 0.14 0.04 37 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.16 0.14 -0.17 -0.40 -0.16 -0.25 -0.05 -0.01 -0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.04 0.15 0.03 0.00 0.01 0.00 0.01 -0.03 -0.01 41 6 0.03 -0.17 -0.04 0.00 -0.01 0.00 -0.01 0.04 0.02 42 1 0.05 -0.16 -0.01 -0.01 0.00 0.00 -0.06 0.05 -0.03 43 1 0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 44 1 0.06 -0.12 -0.04 0.01 -0.02 0.00 -0.03 0.07 0.01 45 1 -0.07 0.15 0.09 0.00 0.01 0.01 0.01 -0.07 -0.02 46 5 -0.09 0.18 -0.10 0.03 -0.09 0.07 0.74 0.45 -0.11 47 9 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.05 0.00 0.02 48 9 0.02 -0.01 0.00 0.00 0.00 0.00 -0.27 -0.09 0.02 49 9 0.00 -0.06 0.02 0.00 0.03 -0.01 -0.05 -0.15 0.05 50 9 0.02 -0.01 0.04 -0.01 0.01 -0.02 -0.06 -0.02 -0.03 70 71 72 A A A Frequencies -- 1071.5503 1092.3241 1102.1787 Red. masses -- 2.6736 2.1085 2.9237 Frc consts -- 1.8088 1.4822 2.0926 IR Inten -- 111.4917 14.2698 12.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.07 -0.04 0.03 0.08 0.03 0.05 -0.10 2 6 0.07 -0.05 0.00 0.06 -0.02 -0.04 -0.01 -0.03 0.07 3 1 -0.04 -0.07 -0.06 0.03 0.01 0.03 -0.10 -0.12 -0.15 4 1 0.08 0.02 0.00 0.18 -0.10 -0.03 -0.14 0.20 0.04 5 6 0.05 -0.08 -0.04 -0.03 -0.03 0.01 0.08 -0.01 -0.11 6 1 -0.05 -0.10 -0.10 -0.13 -0.02 0.00 0.16 -0.08 -0.21 7 6 0.05 0.07 0.06 0.01 -0.03 0.03 -0.01 -0.01 0.10 8 1 -0.04 0.09 0.11 -0.10 -0.06 0.06 -0.15 -0.07 0.11 9 6 0.14 0.03 0.06 -0.03 -0.04 -0.06 -0.07 0.23 0.01 10 1 0.12 -0.03 0.00 -0.22 -0.05 -0.01 -0.22 0.25 0.10 11 6 -0.14 -0.01 -0.07 0.14 0.01 -0.10 0.12 0.00 0.03 12 6 -0.01 -0.02 0.00 -0.07 -0.09 0.06 -0.01 0.00 -0.01 13 1 -0.02 0.00 0.02 -0.16 -0.04 0.17 -0.12 -0.07 0.00 14 6 0.01 0.05 0.01 0.05 0.05 0.03 -0.01 0.00 0.01 15 1 -0.10 0.16 -0.02 -0.10 0.19 0.00 -0.02 0.07 0.04 16 6 0.03 -0.04 -0.01 0.02 0.01 0.06 0.01 -0.01 0.00 17 1 0.04 -0.14 -0.15 0.10 0.07 0.03 -0.05 -0.10 -0.02 18 6 0.01 0.12 -0.03 0.00 0.03 -0.07 0.00 0.03 -0.02 19 1 0.11 0.17 -0.03 0.02 0.05 -0.09 0.03 0.05 -0.02 20 1 0.04 -0.02 -0.11 0.02 0.03 -0.15 0.01 -0.01 -0.03 21 6 -0.04 -0.12 0.05 0.00 -0.04 0.02 -0.03 -0.04 0.02 22 1 -0.12 -0.18 -0.06 -0.08 -0.09 -0.03 -0.04 -0.05 0.04 23 8 0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.02 -0.02 0.05 24 1 -0.39 -0.13 -0.08 0.28 0.04 -0.16 0.03 -0.08 -0.04 25 1 -0.20 0.10 0.06 -0.15 0.07 0.16 0.05 0.02 -0.20 26 8 0.01 -0.05 -0.01 -0.01 0.03 0.00 0.00 0.00 0.03 27 6 -0.06 0.00 -0.02 0.00 0.02 -0.03 0.02 -0.01 -0.07 28 1 0.03 0.00 0.01 0.03 0.00 0.07 -0.13 -0.07 0.08 29 1 -0.10 -0.10 -0.05 0.09 -0.01 0.07 0.24 0.11 0.17 30 1 -0.10 -0.08 -0.05 -0.13 -0.08 -0.03 -0.23 -0.05 0.02 31 6 -0.03 0.06 0.02 0.01 0.00 -0.01 -0.04 0.02 0.03 32 1 0.04 -0.06 -0.01 0.03 -0.04 0.00 -0.06 0.09 -0.04 33 1 -0.16 0.05 0.02 -0.01 -0.03 0.00 -0.11 0.13 0.00 34 1 -0.18 0.06 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.02 35 8 0.02 -0.04 -0.01 -0.02 0.05 0.02 0.02 -0.14 -0.06 36 1 -0.21 0.41 0.12 0.13 -0.22 -0.06 0.10 -0.29 -0.11 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 0.08 -0.07 -0.41 -0.22 0.03 -0.10 -0.07 0.04 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 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 41 6 -0.01 0.02 0.00 -0.03 0.01 -0.01 0.01 0.00 0.01 42 1 0.02 -0.01 0.01 0.08 -0.09 0.03 -0.05 0.06 -0.02 43 1 -0.01 0.04 0.01 -0.01 0.19 0.05 0.01 -0.12 -0.03 44 1 0.01 0.01 0.00 0.09 -0.06 0.00 -0.06 0.05 0.00 45 1 0.01 0.02 0.01 0.04 0.19 0.06 -0.02 -0.12 -0.03 46 5 -0.06 0.00 -0.01 0.00 0.02 0.01 -0.01 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 0.02 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1105.6265 1115.2654 1125.9505 Red. masses -- 1.1896 2.5052 3.3015 Frc consts -- 0.8568 1.8359 2.4660 IR Inten -- 85.8619 14.6178 293.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.02 0.00 -0.08 -0.03 -0.07 0.10 2 6 -0.01 -0.01 0.01 -0.02 0.00 0.05 0.03 0.07 -0.05 3 1 0.03 -0.03 -0.03 -0.22 -0.04 -0.08 0.01 0.15 0.15 4 1 -0.01 0.04 0.01 -0.20 0.10 0.03 0.08 -0.15 -0.01 5 6 0.01 0.02 -0.01 0.15 -0.08 -0.03 -0.05 -0.06 0.10 6 1 0.05 0.01 -0.02 0.23 -0.10 -0.04 -0.18 -0.02 0.14 7 6 -0.01 0.00 0.00 -0.01 0.16 -0.05 -0.15 0.13 -0.03 8 1 0.00 -0.01 0.00 0.14 0.30 -0.02 -0.05 0.21 -0.02 9 6 0.00 0.04 0.01 -0.06 -0.14 0.03 -0.06 0.16 0.11 10 1 0.03 0.05 0.02 -0.01 -0.18 -0.05 0.13 0.23 0.11 11 6 -0.02 -0.01 0.02 0.01 0.05 0.00 0.03 -0.01 -0.04 12 6 0.01 0.02 -0.01 0.04 -0.04 0.01 -0.02 -0.01 0.04 13 1 0.02 0.00 -0.04 0.13 0.11 0.09 0.04 0.02 0.02 14 6 0.00 -0.02 -0.01 -0.02 0.00 -0.02 0.02 0.01 0.00 15 1 0.07 -0.02 0.04 -0.07 0.07 -0.02 -0.01 -0.09 -0.07 16 6 -0.02 0.00 -0.02 0.00 0.02 0.04 -0.01 0.02 0.02 17 1 0.13 0.14 -0.07 -0.06 0.03 0.15 0.01 0.11 0.11 18 6 0.02 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.03 -0.01 19 1 -0.05 -0.05 0.06 0.00 0.03 -0.10 -0.02 -0.03 -0.07 20 1 0.02 0.08 -0.03 0.00 0.01 -0.04 -0.01 0.02 0.04 21 6 0.00 0.02 -0.01 -0.02 -0.02 0.02 0.02 0.04 -0.01 22 1 -0.04 -0.01 0.02 0.02 0.01 0.05 0.09 0.09 0.01 23 8 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 0.02 -0.08 24 1 -0.06 -0.03 0.02 0.22 0.13 -0.01 0.12 -0.02 -0.11 25 1 0.04 -0.01 -0.03 0.00 -0.01 -0.14 -0.14 -0.03 0.18 26 8 0.00 0.00 0.00 0.01 -0.05 0.03 0.06 -0.11 -0.10 27 6 0.00 0.00 0.00 0.02 -0.07 0.01 0.07 -0.06 0.04 28 1 0.00 0.00 0.00 -0.24 -0.07 -0.17 -0.21 -0.06 -0.15 29 1 0.01 0.01 0.01 -0.04 0.14 -0.05 0.04 0.24 0.00 30 1 0.00 0.01 0.00 0.12 0.16 0.09 0.22 0.28 0.17 31 6 0.00 -0.01 0.00 -0.07 0.08 -0.03 0.04 0.04 -0.01 32 1 -0.02 0.03 -0.01 -0.09 0.05 0.11 0.15 -0.19 0.03 33 1 0.00 0.02 0.00 -0.01 -0.04 0.01 -0.07 -0.10 0.03 34 1 0.04 -0.02 -0.01 -0.26 0.19 0.11 -0.18 0.07 0.02 35 8 0.01 -0.03 -0.01 -0.01 0.07 0.01 0.03 -0.11 -0.05 36 1 -0.02 0.02 0.00 0.04 -0.04 -0.02 -0.02 -0.01 -0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.04 0.01 0.03 -0.17 -0.08 -0.08 -0.08 -0.05 0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.07 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 42 1 0.23 -0.29 0.07 0.04 -0.05 0.01 -0.01 0.01 0.00 43 1 -0.02 0.52 0.15 0.00 0.08 0.02 0.00 0.00 0.00 44 1 0.27 -0.20 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 45 1 0.13 0.56 0.11 0.02 0.10 0.02 -0.01 -0.01 0.00 46 5 0.00 0.01 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1139.8182 1153.4124 1157.1614 Red. masses -- 4.3599 2.3846 2.1910 Frc consts -- 3.3373 1.8691 1.7286 IR Inten -- 5.3740 24.8144 10.7254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.11 -0.10 0.05 -0.01 -0.04 -0.04 0.04 2 6 -0.01 0.01 -0.01 0.01 -0.07 0.00 0.03 0.04 0.00 3 1 0.01 0.01 0.01 0.06 -0.12 -0.09 -0.03 0.06 0.03 4 1 0.19 -0.02 0.00 0.12 0.01 -0.01 0.06 -0.03 0.01 5 6 -0.04 0.06 0.09 0.05 0.02 -0.02 0.00 -0.08 -0.05 6 1 -0.04 0.05 0.06 0.14 0.00 -0.03 -0.10 -0.10 -0.10 7 6 0.14 0.21 0.14 -0.07 -0.08 -0.03 0.17 0.00 -0.02 8 1 0.09 0.27 0.21 -0.11 -0.12 -0.04 0.42 -0.02 -0.14 9 6 -0.01 -0.05 -0.02 0.05 0.02 0.00 -0.08 0.02 0.08 10 1 -0.14 -0.07 0.00 0.21 0.08 0.00 -0.17 0.10 0.21 11 6 0.03 -0.15 -0.09 -0.04 -0.10 -0.06 -0.01 0.02 0.07 12 6 -0.03 0.01 0.00 0.00 0.03 0.01 0.02 0.03 0.00 13 1 -0.14 -0.13 -0.06 0.15 0.03 -0.09 0.09 0.04 -0.05 14 6 0.04 -0.03 -0.01 0.03 -0.07 -0.06 -0.01 -0.04 -0.03 15 1 0.14 -0.20 -0.03 0.17 -0.33 -0.10 0.19 -0.22 0.02 16 6 -0.01 0.02 0.03 0.00 0.06 0.16 -0.01 0.03 0.06 17 1 0.03 0.09 0.06 -0.02 0.26 0.45 -0.07 0.14 0.28 18 6 -0.02 -0.05 0.01 -0.04 -0.01 -0.11 -0.01 -0.02 -0.04 19 1 -0.04 -0.07 0.04 -0.01 0.01 -0.10 0.00 0.00 -0.11 20 1 0.00 0.01 -0.07 0.01 0.02 -0.32 -0.01 0.01 -0.02 21 6 0.05 0.06 -0.03 0.06 0.01 0.02 0.02 0.02 0.01 22 1 0.08 0.08 -0.02 0.00 -0.03 -0.08 0.12 0.09 0.03 23 8 -0.02 0.12 0.19 0.00 0.06 0.05 0.01 -0.02 -0.08 24 1 -0.07 -0.16 -0.05 -0.06 -0.15 -0.13 0.06 0.06 0.10 25 1 0.03 -0.04 -0.14 -0.12 0.04 -0.06 -0.17 -0.01 0.08 26 8 0.02 -0.16 -0.13 -0.01 0.05 0.03 -0.03 0.04 0.03 27 6 -0.10 0.01 -0.09 0.04 -0.01 0.03 -0.10 0.03 -0.02 28 1 -0.03 -0.03 0.07 0.00 0.00 -0.02 0.18 0.06 0.04 29 1 0.00 -0.10 0.03 0.01 0.05 0.00 -0.15 -0.22 -0.08 30 1 -0.40 -0.24 -0.12 0.15 0.10 0.06 -0.13 -0.22 -0.16 31 6 0.02 -0.02 0.03 -0.03 -0.01 -0.02 0.01 0.04 0.01 32 1 0.05 -0.03 -0.04 -0.10 0.10 0.03 0.09 -0.10 -0.02 33 1 -0.04 0.05 0.00 0.08 0.00 -0.01 -0.12 0.00 0.02 34 1 0.11 -0.07 -0.04 0.03 0.03 0.04 -0.16 0.03 -0.02 35 8 0.00 0.03 0.01 0.01 -0.01 0.01 0.01 -0.04 -0.02 36 1 0.08 -0.11 -0.05 -0.07 0.13 0.05 0.06 -0.15 -0.06 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.19 0.08 0.05 0.04 0.01 0.07 0.04 0.01 0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 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 -0.02 0.02 0.00 -0.03 0.04 0.00 0.00 0.01 0.01 43 1 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 44 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 45 1 -0.01 -0.02 0.00 -0.02 -0.03 0.02 0.01 0.02 0.00 46 5 0.00 0.00 0.00 0.01 0.00 0.02 0.01 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 -0.01 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1166.7162 1171.5655 1177.5885 Red. masses -- 2.0300 2.2900 2.5434 Frc consts -- 1.6281 1.8519 2.0780 IR Inten -- 19.5819 93.9397 70.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.05 0.08 0.01 0.19 -0.03 -0.05 2 6 -0.05 -0.07 -0.02 0.00 -0.06 0.02 -0.01 0.09 -0.03 3 1 -0.08 -0.08 -0.04 0.30 -0.09 -0.04 -0.16 0.17 0.12 4 1 0.04 -0.04 -0.02 -0.08 0.12 -0.01 -0.29 -0.06 -0.01 5 6 0.09 0.06 0.11 -0.11 0.15 -0.03 -0.04 -0.04 0.03 6 1 0.27 0.07 0.16 -0.11 0.17 0.00 -0.13 0.00 0.08 7 6 0.06 -0.03 -0.08 0.01 0.08 -0.04 0.01 -0.06 -0.04 8 1 0.28 -0.06 -0.19 0.25 0.08 -0.14 0.07 -0.11 -0.10 9 6 -0.05 0.05 0.10 -0.06 -0.01 0.07 0.01 0.02 0.03 10 1 -0.08 0.11 0.18 0.09 0.03 0.05 0.06 0.08 0.08 11 6 0.02 -0.01 -0.06 -0.02 0.02 0.02 0.00 -0.08 -0.09 12 6 -0.01 -0.04 0.02 0.03 0.00 0.01 -0.02 -0.02 0.01 13 1 0.02 0.03 0.07 0.23 0.13 0.00 0.03 0.00 -0.01 14 6 0.02 0.03 0.02 -0.01 -0.02 -0.03 0.03 0.01 0.01 15 1 -0.30 0.16 -0.15 -0.12 0.08 -0.05 0.01 -0.13 -0.08 16 6 0.01 -0.02 -0.03 0.02 0.01 0.06 -0.02 0.02 0.01 17 1 0.11 -0.06 -0.21 -0.06 -0.01 0.13 -0.37 -0.19 0.22 18 6 -0.01 0.00 0.03 -0.01 0.06 -0.07 0.04 0.05 -0.06 19 1 0.00 -0.03 0.13 0.02 0.07 -0.04 0.02 0.09 -0.25 20 1 0.02 0.01 -0.07 0.01 0.00 -0.13 -0.06 -0.07 0.31 21 6 0.03 0.01 0.00 -0.04 -0.08 0.03 -0.14 -0.09 -0.01 22 1 -0.07 -0.06 -0.06 -0.21 -0.19 -0.05 0.04 0.03 0.09 23 8 -0.01 0.02 0.02 0.00 -0.04 -0.03 -0.03 0.07 0.10 24 1 0.14 -0.02 -0.15 0.19 0.06 -0.05 0.02 -0.11 -0.15 25 1 0.09 0.01 0.04 0.19 0.05 -0.05 0.15 -0.05 -0.16 26 8 -0.02 0.02 -0.05 0.03 -0.07 0.00 -0.01 0.05 0.01 27 6 -0.05 0.03 0.04 -0.01 -0.01 0.01 -0.01 0.02 0.03 28 1 0.19 0.08 -0.02 -0.01 0.00 -0.05 0.10 0.04 0.00 29 1 -0.17 -0.14 -0.10 -0.05 0.02 -0.04 -0.07 -0.06 -0.04 30 1 0.09 -0.06 -0.07 0.04 0.02 0.00 0.08 -0.01 -0.02 31 6 -0.05 -0.02 -0.07 0.04 -0.09 0.07 0.02 0.01 -0.01 32 1 -0.20 0.16 0.16 0.04 0.03 -0.17 0.05 -0.07 0.03 33 1 0.25 -0.11 -0.03 -0.03 0.16 -0.02 0.00 -0.07 0.01 34 1 0.03 0.12 0.15 0.37 -0.26 -0.15 -0.07 0.03 0.01 35 8 0.02 -0.05 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.00 36 1 -0.03 0.03 0.01 0.01 -0.03 -0.01 -0.04 0.08 0.03 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.00 -0.05 -0.14 -0.07 -0.02 0.01 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 0.02 -0.01 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 42 1 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.04 0.02 0.07 43 1 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.03 0.11 0.07 44 1 -0.02 0.03 0.00 0.00 0.02 0.00 0.07 -0.14 0.00 45 1 -0.02 -0.04 0.01 0.00 0.01 0.01 0.07 0.12 -0.02 46 5 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 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 82 83 84 A A A Frequencies -- 1185.4329 1189.5914 1218.3600 Red. masses -- 2.4295 1.2884 1.2322 Frc consts -- 2.0115 1.0742 1.0777 IR Inten -- 294.3984 0.4115 17.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.07 0.02 -0.01 0.00 0.04 -0.02 -0.01 2 6 -0.05 -0.04 -0.03 0.00 0.01 0.00 0.00 0.03 -0.01 3 1 -0.16 -0.01 0.03 -0.02 0.02 0.02 0.02 0.05 0.04 4 1 -0.12 -0.06 -0.02 -0.04 -0.01 0.00 -0.13 -0.02 0.00 5 6 0.07 0.05 0.16 0.00 -0.01 0.01 -0.01 -0.03 0.01 6 1 0.20 0.09 0.24 -0.01 0.00 0.01 -0.02 -0.01 0.04 7 6 0.01 0.01 0.07 0.00 -0.01 0.00 0.01 -0.01 0.00 8 1 -0.17 0.04 0.17 0.00 -0.01 0.00 0.00 -0.01 0.01 9 6 0.02 0.02 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.10 0.00 -0.04 0.00 0.00 0.00 0.05 0.05 0.04 11 6 0.01 0.04 0.08 0.00 -0.01 0.00 -0.02 -0.04 0.01 12 6 0.02 0.05 -0.01 0.00 0.00 0.00 0.03 0.03 0.01 13 1 -0.08 -0.06 -0.04 0.00 0.00 0.00 0.12 0.04 -0.04 14 6 -0.03 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.04 -0.04 15 1 0.37 -0.16 0.21 0.05 -0.01 0.02 0.01 0.29 0.16 16 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 17 1 -0.14 0.02 0.25 0.05 0.07 0.02 0.61 0.50 -0.20 18 6 0.01 0.05 -0.06 0.00 0.00 0.00 0.03 0.02 -0.01 19 1 0.03 0.08 -0.14 0.00 0.01 -0.02 -0.02 -0.01 -0.02 20 1 -0.02 -0.03 0.02 0.00 0.01 0.02 0.04 0.10 -0.06 21 6 -0.05 -0.07 0.02 -0.02 -0.01 0.00 -0.05 -0.01 -0.01 22 1 -0.09 -0.10 -0.03 0.00 0.00 0.01 -0.09 -0.05 0.09 23 8 0.01 -0.04 -0.10 0.00 0.00 0.01 -0.01 0.00 0.02 24 1 -0.16 0.03 0.18 -0.01 -0.02 -0.01 -0.05 -0.08 -0.04 25 1 0.11 0.01 0.09 0.02 -0.01 -0.02 0.09 -0.04 -0.04 26 8 0.00 -0.03 -0.10 0.00 0.01 0.00 0.00 0.01 0.00 27 6 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 28 1 0.01 0.00 0.06 0.01 0.00 0.00 0.01 0.00 0.01 29 1 0.06 -0.02 0.05 0.00 -0.01 0.00 0.00 -0.02 0.00 30 1 -0.13 -0.07 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 31 6 -0.04 -0.02 -0.07 0.00 0.00 0.00 0.01 0.01 -0.01 32 1 -0.17 0.12 0.17 0.01 -0.01 0.01 0.02 -0.03 0.02 33 1 0.24 -0.12 -0.03 0.00 -0.01 0.00 -0.01 -0.03 0.01 34 1 0.03 0.12 0.15 -0.01 0.01 0.00 -0.05 0.02 0.01 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.05 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.03 0.07 -0.02 -0.02 0.01 -0.18 -0.11 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 0.02 0.02 -0.06 -0.03 -0.01 0.00 41 6 0.00 0.00 -0.01 -0.05 -0.03 0.12 0.02 0.01 0.00 42 1 0.00 0.02 0.02 0.11 -0.57 -0.32 -0.07 0.13 0.01 43 1 -0.01 0.01 0.01 0.12 0.03 -0.29 0.00 -0.08 0.00 44 1 0.01 -0.03 0.00 0.00 0.65 0.01 -0.07 -0.02 0.00 45 1 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.07 -0.11 0.02 46 5 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 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 85 86 87 A A A Frequencies -- 1227.6003 1238.4042 1261.3751 Red. masses -- 1.2289 1.2648 1.3025 Frc consts -- 1.0911 1.1428 1.2210 IR Inten -- 24.4958 11.2668 10.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.02 0.03 0.01 -0.05 0.03 -0.01 2 6 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 0.01 -0.01 3 1 0.03 -0.01 -0.01 -0.10 -0.04 -0.04 0.46 0.00 0.03 4 1 -0.01 0.02 0.00 0.11 0.00 -0.01 -0.26 0.02 -0.01 5 6 -0.01 0.01 -0.02 0.02 0.03 -0.01 -0.04 -0.07 0.03 6 1 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.01 0.15 7 6 -0.01 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.09 -0.01 -0.11 0.02 -0.02 -0.02 -0.04 0.03 0.03 9 6 -0.03 0.00 0.04 0.00 -0.01 0.01 0.00 0.00 0.01 10 1 -0.34 -0.30 -0.16 0.15 0.12 0.08 -0.08 -0.01 0.04 11 6 0.08 0.03 -0.03 -0.03 -0.03 -0.02 0.01 -0.03 -0.01 12 6 0.00 -0.01 0.03 0.03 -0.01 0.02 0.04 0.03 0.02 13 1 -0.38 -0.19 0.12 0.18 0.11 0.03 0.03 0.01 0.01 14 6 -0.02 0.01 -0.01 -0.05 0.05 0.00 -0.06 -0.02 -0.04 15 1 0.42 -0.21 0.21 0.32 0.06 0.29 0.16 0.25 0.28 16 6 0.00 -0.02 0.00 0.00 -0.02 -0.07 0.04 0.00 -0.01 17 1 0.15 0.11 -0.05 0.00 0.05 -0.01 -0.27 -0.34 0.00 18 6 0.00 0.01 0.01 0.00 -0.02 0.03 -0.02 -0.01 0.00 19 1 0.02 0.04 -0.08 0.10 0.12 -0.30 -0.03 -0.07 0.23 20 1 0.01 0.01 0.00 -0.09 -0.13 0.41 0.01 0.01 -0.14 21 6 0.00 -0.01 0.00 0.04 -0.01 0.03 0.03 0.03 0.00 22 1 -0.02 -0.02 -0.08 0.23 0.15 -0.28 -0.09 -0.06 0.00 23 8 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 24 1 -0.09 -0.06 -0.05 0.06 -0.05 -0.11 -0.09 -0.14 -0.09 25 1 0.02 0.01 -0.02 -0.18 0.04 -0.07 0.10 -0.03 -0.19 26 8 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 27 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 28 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.01 -0.01 29 1 -0.05 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 30 1 0.08 0.04 0.02 0.01 0.00 0.00 0.02 -0.01 -0.01 31 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.03 -0.01 32 1 0.01 0.00 -0.02 -0.03 0.04 -0.02 0.05 -0.07 0.05 33 1 -0.01 0.02 0.00 0.02 0.04 -0.01 -0.04 -0.08 0.02 34 1 0.03 -0.03 -0.02 0.06 -0.02 0.00 -0.10 0.05 0.01 35 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.17 0.36 0.11 0.04 -0.09 -0.03 -0.01 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 0.07 0.03 0.03 -0.31 -0.17 0.03 -0.24 -0.13 0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 0.04 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 43 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 44 1 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 45 1 -0.01 -0.02 0.00 0.01 -0.01 -0.03 0.02 0.03 -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 88 89 90 A A A Frequencies -- 1264.3728 1272.4226 1287.0952 Red. masses -- 1.3247 1.2864 1.3662 Frc consts -- 1.2477 1.2271 1.3335 IR Inten -- 34.4830 15.3895 43.9295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 -0.05 0.01 0.00 -0.02 0.00 2 6 0.00 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.02 0.00 3 1 -0.16 -0.01 -0.02 -0.37 0.02 -0.02 -0.04 0.03 0.02 4 1 0.09 -0.02 0.00 0.28 -0.03 0.01 0.06 -0.02 0.00 5 6 0.02 0.03 0.00 0.02 0.05 -0.03 0.00 -0.01 0.01 6 1 -0.04 0.00 -0.06 -0.08 0.00 -0.13 0.07 -0.08 -0.09 7 6 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.04 -0.02 0.10 8 1 0.11 -0.06 -0.07 -0.03 -0.01 -0.03 0.35 -0.12 -0.12 9 6 -0.04 0.02 -0.01 0.01 -0.01 0.02 -0.05 0.02 -0.02 10 1 -0.17 -0.29 -0.27 0.08 0.13 0.14 0.28 -0.11 -0.29 11 6 0.04 -0.06 0.04 -0.01 -0.01 -0.05 -0.03 -0.03 0.02 12 6 0.02 0.06 -0.02 0.02 0.01 0.04 -0.01 -0.04 0.01 13 1 0.09 0.00 -0.11 -0.10 -0.06 0.05 0.25 0.16 0.02 14 6 0.02 -0.08 -0.01 -0.04 -0.02 -0.04 -0.03 0.06 -0.01 15 1 -0.32 0.39 0.00 0.25 0.13 0.26 0.22 -0.17 0.06 16 6 -0.01 0.04 -0.01 0.03 -0.01 0.01 0.02 -0.03 0.00 17 1 -0.14 -0.02 0.09 -0.09 -0.20 -0.05 0.01 -0.11 -0.07 18 6 0.00 -0.01 -0.03 -0.01 0.03 -0.02 -0.01 0.01 0.02 19 1 0.00 -0.02 0.03 -0.07 -0.08 0.28 -0.02 -0.02 0.08 20 1 -0.07 -0.09 0.25 0.02 -0.02 -0.13 0.06 0.05 -0.21 21 6 0.01 0.01 -0.01 -0.02 0.01 -0.04 -0.01 0.00 -0.01 22 1 0.15 0.10 0.19 -0.05 -0.04 0.48 -0.09 -0.06 0.04 23 8 0.00 0.03 -0.02 0.01 0.03 0.00 0.00 0.01 0.00 24 1 -0.06 -0.13 0.01 -0.07 0.02 0.02 0.39 0.10 -0.07 25 1 -0.18 0.03 0.05 0.01 0.01 0.29 0.13 -0.03 0.07 26 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 27 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.05 28 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.03 -0.03 0.13 29 1 0.03 0.01 0.01 -0.03 0.01 -0.01 0.12 0.00 0.07 30 1 -0.05 -0.01 0.00 0.06 0.02 0.01 -0.15 -0.03 0.00 31 6 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.01 -0.01 32 1 -0.03 0.03 -0.01 -0.02 0.04 -0.05 0.01 -0.02 0.02 33 1 0.03 0.03 -0.01 0.02 0.07 -0.01 0.00 -0.03 0.00 34 1 0.04 -0.01 0.01 0.06 -0.04 -0.01 -0.05 0.03 0.01 35 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 36 1 -0.16 0.36 0.10 0.06 -0.13 -0.04 -0.12 0.28 0.08 37 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.15 -0.11 0.11 -0.06 -0.02 0.02 -0.04 -0.01 -0.05 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.02 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 43 1 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 44 1 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 45 1 0.01 0.00 -0.02 0.01 0.02 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 0.00 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 -- 1308.2558 1313.1353 1325.4638 Red. masses -- 1.2301 1.2310 1.3556 Frc consts -- 1.2404 1.2506 1.4032 IR Inten -- 17.8111 8.9505 32.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 -0.02 0.03 0.02 0.01 -0.01 0.02 2 6 0.06 -0.04 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 3 1 0.16 -0.07 -0.04 0.27 -0.02 0.02 -0.07 0.01 0.00 4 1 -0.41 0.02 -0.02 0.48 0.01 0.01 0.12 -0.02 0.00 5 6 0.01 0.00 0.03 -0.04 -0.02 -0.02 0.01 0.00 -0.02 6 1 -0.13 0.07 0.13 0.46 -0.08 -0.01 -0.03 0.05 0.06 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.01 -0.05 8 1 0.02 0.00 0.01 0.01 0.05 0.02 -0.31 0.11 0.15 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 -0.02 10 1 0.03 0.02 0.00 0.00 0.00 0.00 -0.32 -0.11 -0.01 11 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.04 -0.04 0.07 12 6 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 13 1 0.02 0.03 0.04 -0.02 -0.01 0.01 0.41 0.24 -0.09 14 6 0.00 0.03 0.00 0.01 0.00 0.01 -0.03 0.09 0.03 15 1 0.09 -0.15 -0.03 0.00 -0.03 -0.03 0.01 -0.37 -0.20 16 6 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.00 17 1 0.10 0.08 -0.01 0.05 0.09 0.04 0.05 -0.06 -0.07 18 6 0.00 0.03 -0.02 0.00 0.04 -0.04 0.00 0.01 0.03 19 1 -0.01 0.00 0.10 0.04 0.05 -0.01 0.00 0.02 -0.03 20 1 -0.06 -0.15 0.23 -0.10 -0.18 0.35 0.05 0.03 -0.19 21 6 0.02 0.01 -0.06 0.02 -0.03 -0.01 -0.02 -0.01 -0.03 22 1 0.13 0.05 0.64 0.05 -0.04 0.33 0.01 0.00 0.19 23 8 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 24 1 0.13 0.06 -0.03 0.01 -0.02 -0.04 -0.13 -0.21 -0.05 25 1 -0.33 0.10 -0.07 0.33 -0.03 -0.03 0.05 -0.02 0.00 26 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.08 29 1 0.01 -0.01 0.00 0.01 0.00 0.01 -0.07 -0.01 -0.04 30 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.06 -0.01 -0.01 31 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 0.00 -0.01 0.01 32 1 -0.04 0.03 0.03 0.10 -0.11 -0.01 0.00 0.01 -0.03 33 1 0.01 0.01 -0.01 -0.01 -0.08 0.02 0.00 0.02 0.00 34 1 0.05 -0.01 0.02 -0.09 0.03 -0.03 0.01 -0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.05 0.02 37 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.08 0.05 -0.04 0.05 0.02 -0.01 -0.27 -0.17 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.01 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 -0.02 -0.02 -0.01 0.00 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 94 95 96 A A A Frequencies -- 1344.5130 1356.4411 1366.3946 Red. masses -- 1.2496 1.2231 1.3198 Frc consts -- 1.3309 1.3259 1.4518 IR Inten -- 27.7683 26.4295 29.4403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 -0.02 0.00 -0.04 -0.03 -0.03 -0.02 2 6 0.00 -0.02 0.01 -0.01 0.00 0.02 0.00 0.03 0.00 3 1 0.16 -0.05 -0.04 0.08 -0.04 -0.05 -0.05 0.03 0.00 4 1 -0.13 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.04 0.01 5 6 -0.02 0.00 0.01 0.01 -0.02 -0.03 0.05 -0.02 -0.02 6 1 0.13 -0.04 -0.01 -0.03 0.16 0.28 -0.32 0.12 0.15 7 6 -0.03 0.00 0.02 0.00 -0.04 -0.04 -0.03 -0.04 -0.01 8 1 0.23 -0.06 -0.12 -0.05 0.43 0.27 0.19 0.33 0.13 9 6 0.00 -0.02 0.03 -0.01 0.02 -0.05 -0.01 -0.01 0.00 10 1 0.16 0.01 -0.01 -0.15 0.11 0.10 0.07 0.05 0.03 11 6 0.03 -0.01 -0.06 -0.03 -0.03 -0.01 0.02 -0.01 -0.02 12 6 0.05 0.05 -0.02 -0.02 -0.01 0.02 0.02 0.02 -0.01 13 1 -0.11 -0.08 -0.04 0.05 0.02 0.00 -0.04 -0.02 -0.01 14 6 -0.01 0.02 0.03 0.01 -0.03 -0.02 -0.01 0.03 0.02 15 1 -0.10 -0.17 -0.15 0.03 0.19 0.12 -0.02 -0.17 -0.10 16 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 17 1 0.00 -0.04 -0.05 -0.05 0.00 0.02 0.06 0.04 0.01 18 6 -0.01 -0.01 0.04 0.00 -0.02 0.03 0.00 0.04 -0.07 19 1 0.07 0.11 -0.25 0.06 0.08 -0.21 -0.04 -0.07 0.26 20 1 0.03 0.05 -0.12 0.03 0.07 -0.09 -0.10 -0.19 0.35 21 6 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.06 0.03 0.04 22 1 0.13 0.06 0.13 0.16 0.09 0.03 -0.30 -0.22 -0.15 23 8 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 24 1 -0.36 0.11 0.36 0.29 0.19 0.08 -0.13 0.06 0.17 25 1 0.03 0.10 0.43 0.13 0.07 0.39 0.21 -0.07 0.02 26 8 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 27 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 28 1 0.01 -0.01 0.05 0.05 0.02 0.01 0.07 0.01 0.07 29 1 0.04 0.01 0.03 0.03 -0.01 0.03 0.08 0.00 0.07 30 1 -0.02 0.02 0.01 0.00 -0.02 -0.03 -0.01 0.01 -0.02 31 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 32 1 0.02 -0.03 0.02 -0.02 0.04 -0.02 -0.07 0.11 -0.01 33 1 0.00 -0.04 0.01 -0.03 0.03 0.00 -0.07 0.10 -0.02 34 1 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.03 0.00 0.04 35 8 0.00 0.01 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 36 1 0.03 -0.06 -0.02 -0.10 0.22 0.07 -0.03 0.07 0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.30 -0.16 0.05 0.13 0.08 -0.02 -0.16 -0.09 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 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 42 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 43 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.01 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 45 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.09 -0.03 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 97 98 99 A A A Frequencies -- 1373.0659 1381.1235 1384.6407 Red. masses -- 1.2353 1.2620 1.2736 Frc consts -- 1.3722 1.4183 1.4386 IR Inten -- 5.9080 20.2515 29.7071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.02 0.00 0.01 0.05 0.01 0.03 2 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.03 0.01 3 1 -0.04 0.01 0.01 -0.04 -0.02 -0.01 -0.14 -0.03 -0.01 4 1 0.14 -0.02 0.00 0.02 0.02 0.00 0.03 0.03 0.00 5 6 0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.06 0.01 -0.01 6 1 -0.09 0.15 0.22 0.16 0.01 0.05 0.35 0.00 0.06 7 6 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 8 1 0.30 0.35 0.12 0.07 0.11 0.04 0.14 0.20 0.07 9 6 0.00 -0.01 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.03 10 1 0.24 -0.09 -0.13 -0.04 0.06 0.07 -0.10 0.16 0.18 11 6 0.01 0.04 0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 12 6 0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.01 0.00 13 1 -0.16 -0.08 0.04 0.01 0.00 -0.01 -0.05 -0.05 -0.01 14 6 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 15 1 -0.05 -0.01 -0.03 -0.02 -0.06 -0.05 0.01 -0.11 -0.05 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.04 17 1 -0.02 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.09 -0.18 18 6 0.00 -0.02 0.04 0.02 0.01 -0.03 0.03 -0.01 -0.04 19 1 0.02 0.04 -0.14 -0.11 -0.12 0.20 -0.13 -0.17 0.25 20 1 0.06 0.10 -0.19 0.00 -0.05 0.05 0.03 0.03 -0.04 21 6 -0.03 -0.01 -0.03 -0.02 0.00 0.01 -0.05 0.01 0.01 22 1 0.16 0.12 0.13 0.09 0.10 -0.12 0.17 0.18 -0.16 23 8 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 24 1 -0.14 -0.29 -0.34 -0.03 0.07 0.12 0.04 0.08 0.08 25 1 -0.01 -0.04 -0.28 -0.15 0.02 -0.05 -0.33 0.02 -0.16 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 27 6 -0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 28 1 0.11 0.01 0.10 0.02 0.00 0.03 0.03 0.00 0.05 29 1 0.13 0.02 0.12 0.03 0.01 0.02 0.04 0.01 0.03 30 1 0.02 0.04 -0.03 0.00 0.01 0.00 -0.02 0.02 0.00 31 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.00 32 1 -0.04 0.06 -0.02 0.03 -0.04 -0.01 0.08 -0.10 -0.04 33 1 -0.02 0.06 -0.01 0.02 -0.04 0.01 0.08 -0.11 0.03 34 1 -0.01 -0.01 0.01 0.01 -0.01 -0.03 0.04 -0.03 -0.08 35 8 -0.02 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 36 1 0.07 -0.16 -0.05 -0.03 0.06 0.02 -0.06 0.13 0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 -0.07 -0.03 0.00 -0.10 -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 -0.05 -0.04 -0.03 0.03 0.02 0.01 41 6 0.01 0.00 0.00 0.10 0.00 0.04 -0.05 0.00 -0.02 42 1 -0.01 0.01 0.00 -0.17 0.15 -0.16 0.09 -0.09 0.07 43 1 0.00 -0.03 0.00 0.08 -0.26 -0.04 -0.05 0.13 0.04 44 1 -0.01 0.00 0.00 -0.26 0.07 0.04 0.12 -0.04 -0.02 45 1 0.00 0.05 0.02 0.08 0.69 0.16 -0.05 -0.37 -0.08 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 -- 1390.4227 1395.6584 1404.1859 Red. masses -- 1.3374 1.3348 1.3212 Frc consts -- 1.5234 1.5318 1.5349 IR Inten -- 11.0617 11.4868 7.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 -0.01 0.04 0.01 0.03 -0.01 0.02 2 6 0.03 -0.01 0.02 -0.05 0.01 -0.01 0.00 -0.01 0.01 3 1 -0.07 -0.05 -0.07 0.24 0.00 0.02 -0.15 -0.02 -0.03 4 1 -0.14 0.01 0.02 0.14 -0.01 0.00 0.09 0.00 0.02 5 6 -0.04 0.00 -0.01 0.06 -0.02 -0.01 -0.03 -0.02 -0.04 6 1 0.23 0.05 0.14 -0.28 0.09 0.10 0.21 0.19 0.35 7 6 0.02 -0.02 -0.01 0.04 0.02 0.01 0.08 0.00 -0.01 8 1 -0.07 0.05 0.07 -0.21 -0.20 -0.03 -0.35 -0.07 0.12 9 6 0.00 0.03 0.07 -0.03 0.02 0.02 -0.07 0.04 0.03 10 1 0.17 -0.30 -0.33 0.15 -0.08 -0.15 0.33 -0.11 -0.28 11 6 0.04 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 12 6 -0.07 -0.03 0.01 0.02 0.01 0.01 0.05 0.03 0.00 13 1 0.25 0.16 -0.01 -0.05 -0.07 -0.02 -0.19 -0.13 0.01 14 6 0.00 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 15 1 0.09 0.06 0.08 0.02 -0.09 -0.05 -0.05 -0.02 -0.03 16 6 0.00 -0.01 0.00 -0.01 0.03 0.07 0.01 0.00 -0.01 17 1 0.03 0.03 0.01 0.09 -0.19 -0.33 -0.02 0.02 0.05 18 6 0.02 0.01 -0.04 0.04 -0.01 -0.05 -0.02 0.00 0.03 19 1 -0.08 -0.11 0.22 -0.12 -0.15 0.15 0.05 0.07 -0.11 20 1 -0.02 -0.05 0.11 0.01 0.00 0.06 0.00 0.00 -0.04 21 6 -0.01 0.00 0.04 -0.05 -0.04 0.02 0.03 0.03 -0.02 22 1 0.06 0.06 -0.18 0.41 0.31 -0.12 -0.23 -0.16 0.05 23 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 24 1 -0.18 -0.13 -0.06 0.07 0.10 0.08 0.17 0.21 0.17 25 1 -0.06 0.08 0.38 0.16 0.01 0.01 -0.20 -0.03 -0.18 26 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 27 6 -0.04 -0.01 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.02 28 1 0.15 0.02 0.01 -0.10 0.00 -0.07 0.00 0.02 -0.08 29 1 0.08 0.05 0.11 -0.08 -0.04 -0.07 -0.02 -0.03 0.01 30 1 0.14 0.06 -0.03 -0.02 -0.07 -0.01 0.08 -0.04 -0.04 31 6 0.01 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.01 32 1 0.03 -0.04 -0.01 -0.08 0.12 0.03 0.01 0.03 -0.05 33 1 0.01 -0.06 0.02 -0.10 0.13 -0.04 -0.03 -0.02 0.02 34 1 0.00 -0.02 -0.05 -0.07 0.03 0.08 -0.05 -0.04 -0.06 35 8 -0.02 0.02 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 36 1 0.10 -0.24 -0.07 0.01 -0.03 -0.01 -0.01 0.02 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.18 0.09 0.01 -0.06 0.01 -0.05 -0.14 -0.05 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 43 1 -0.01 0.02 0.01 -0.01 0.00 0.02 0.00 -0.01 -0.01 44 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 45 1 -0.01 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.01 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 0.00 103 104 105 A A A Frequencies -- 1406.8949 1410.5996 1414.9101 Red. masses -- 1.2761 1.3485 1.4056 Frc consts -- 1.4882 1.5809 1.6579 IR Inten -- 32.6342 5.2511 27.1925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.05 0.01 0.03 0.02 0.01 0.01 2 6 -0.03 0.00 -0.02 -0.05 -0.01 0.00 -0.05 0.01 -0.01 3 1 0.14 0.03 0.06 0.11 -0.01 0.03 0.19 0.03 0.06 4 1 0.05 0.02 -0.02 0.18 0.04 0.00 0.10 0.03 -0.01 5 6 0.03 0.01 0.03 0.00 -0.01 -0.02 0.07 -0.02 0.00 6 1 -0.14 -0.12 -0.22 0.02 0.12 0.20 -0.25 0.00 -0.02 7 6 0.03 0.01 0.00 -0.02 0.01 0.01 0.00 -0.02 -0.01 8 1 -0.09 -0.03 0.02 0.12 -0.09 -0.12 -0.01 0.09 0.07 9 6 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.01 0.02 10 1 -0.06 -0.02 -0.02 -0.07 0.03 0.08 0.14 -0.04 -0.09 11 6 -0.01 -0.02 -0.02 0.05 0.00 -0.05 0.03 0.00 -0.04 12 6 -0.01 0.00 0.01 -0.07 -0.02 0.01 -0.03 -0.01 0.01 13 1 0.04 0.00 -0.03 0.22 0.17 -0.01 0.09 0.08 0.01 14 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 15 1 0.01 0.01 0.01 0.04 0.11 0.10 0.02 0.07 0.06 16 6 0.00 0.01 0.01 0.02 -0.04 -0.06 0.02 -0.03 -0.05 17 1 0.01 -0.05 -0.07 -0.04 0.17 0.29 -0.03 0.14 0.22 18 6 0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 0.01 0.01 19 1 0.02 0.02 -0.06 0.00 -0.02 0.14 0.01 -0.02 0.13 20 1 0.00 0.02 -0.01 0.04 0.08 -0.15 0.02 0.06 -0.10 21 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 0.00 22 1 0.01 0.01 0.04 0.04 0.05 0.00 0.07 0.06 0.00 23 8 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 24 1 0.06 0.16 0.19 -0.21 0.13 0.30 -0.13 0.11 0.22 25 1 -0.01 -0.02 -0.15 -0.20 0.00 -0.18 -0.03 -0.01 -0.13 26 8 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 27 6 -0.11 -0.06 -0.04 0.01 0.00 -0.01 0.02 0.02 0.01 28 1 0.52 0.03 0.12 0.00 -0.01 0.03 -0.13 0.00 -0.04 29 1 0.23 0.27 0.30 0.00 0.02 -0.01 -0.05 -0.09 -0.06 30 1 0.34 0.35 0.03 -0.03 0.03 0.03 -0.07 -0.11 -0.03 31 6 -0.02 0.00 -0.01 0.06 -0.05 -0.01 -0.10 0.06 0.03 32 1 0.01 -0.05 0.02 -0.13 0.26 0.07 0.15 -0.32 -0.14 33 1 0.05 0.00 0.00 -0.27 0.19 -0.07 0.38 -0.19 0.10 34 1 0.06 0.02 0.02 -0.27 0.08 0.13 0.37 -0.11 -0.17 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.01 -0.01 0.10 0.03 0.07 0.05 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 44 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 45 1 0.00 0.00 0.00 -0.01 -0.07 -0.01 -0.01 -0.05 -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 0.00 106 107 108 A A A Frequencies -- 1418.1962 1430.7012 1441.1214 Red. masses -- 1.4106 1.2751 1.5026 Frc consts -- 1.6716 1.5377 1.8386 IR Inten -- 23.9058 8.2427 25.3379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.04 0.00 0.00 -0.11 0.05 0.06 2 6 0.01 0.00 0.00 0.03 0.01 0.02 0.12 0.01 -0.01 3 1 0.03 -0.01 -0.01 -0.17 -0.04 -0.12 -0.43 0.01 -0.09 4 1 -0.05 -0.01 0.00 0.02 -0.10 0.03 -0.18 -0.14 -0.01 5 6 0.00 0.01 0.01 0.02 -0.05 -0.06 -0.05 0.03 0.02 6 1 -0.01 -0.05 -0.08 -0.01 0.31 0.52 0.11 -0.07 -0.12 7 6 0.03 0.01 0.00 -0.01 0.06 0.05 0.01 -0.01 -0.02 8 1 -0.12 -0.05 0.02 0.08 -0.39 -0.28 -0.05 0.07 0.07 9 6 -0.01 0.00 -0.01 0.03 -0.03 -0.03 -0.03 0.01 0.01 10 1 0.04 0.03 0.00 -0.16 0.09 0.17 0.08 0.00 -0.04 11 6 -0.05 -0.01 0.03 0.00 0.01 0.02 0.03 0.00 -0.04 12 6 0.07 0.02 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 13 1 -0.31 -0.10 0.11 0.02 0.02 0.00 0.08 0.05 -0.01 14 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 -0.05 -0.06 -0.01 0.00 -0.01 0.01 0.05 0.04 16 6 0.03 -0.08 -0.10 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 -0.05 0.31 0.49 0.00 0.00 0.00 -0.01 0.03 0.04 18 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.04 -0.08 0.36 -0.01 0.00 0.00 -0.01 -0.01 0.01 20 1 0.03 0.05 -0.13 0.00 -0.02 0.02 0.02 0.02 -0.05 21 6 -0.04 -0.03 0.02 0.00 -0.01 0.01 -0.01 -0.03 -0.01 22 1 0.23 0.17 -0.06 0.04 0.02 0.00 0.23 0.14 0.08 23 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 24 1 0.20 -0.07 -0.22 -0.02 -0.05 -0.05 -0.10 0.15 0.26 25 1 0.13 0.03 0.18 0.21 -0.04 0.01 0.55 -0.15 -0.35 26 8 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 -0.01 0.01 27 6 -0.02 -0.01 0.00 -0.01 -0.04 -0.02 0.00 0.01 0.01 28 1 0.09 0.01 0.00 0.12 -0.03 0.08 -0.02 0.01 -0.04 29 1 0.03 0.05 0.05 0.00 0.13 0.01 0.00 -0.03 0.01 30 1 0.07 0.05 0.00 0.01 0.18 0.10 0.02 -0.05 -0.03 31 6 0.01 -0.01 -0.01 -0.04 0.02 0.04 0.01 -0.01 -0.01 32 1 -0.02 0.02 0.03 0.05 -0.05 -0.15 0.00 0.02 0.01 33 1 -0.04 0.02 -0.01 0.14 -0.11 0.07 -0.01 0.00 -0.01 34 1 -0.03 0.02 0.03 0.09 -0.12 -0.18 -0.03 0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 0.03 0.01 -0.01 0.03 0.01 -0.02 0.04 0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.12 -0.13 0.06 0.02 0.00 0.00 0.04 0.02 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 0.01 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 0.00 0.00 42 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.04 0.01 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 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 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 -- 1447.7119 1475.3442 1477.6481 Red. masses -- 1.6666 1.0982 1.0935 Frc consts -- 2.0580 1.4084 1.4068 IR Inten -- 11.7456 2.0764 8.9502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.02 -0.06 -0.03 0.01 -0.04 -0.02 3 1 -0.04 0.00 -0.01 -0.09 0.20 0.51 -0.09 0.13 0.32 4 1 0.01 -0.02 0.00 0.00 0.53 -0.09 0.00 0.33 -0.06 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 6 1 -0.01 0.03 0.04 -0.01 0.03 0.04 0.00 0.03 0.03 7 6 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 0.06 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 9 6 0.15 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.49 -0.43 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.02 13 1 -0.02 -0.08 -0.05 -0.01 0.02 0.02 0.05 -0.10 -0.12 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.01 0.00 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 16 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 17 1 0.00 0.03 0.04 0.00 0.02 0.01 0.00 -0.02 -0.01 18 6 0.00 0.00 0.00 0.02 0.03 0.03 -0.03 -0.04 -0.04 19 1 0.00 0.00 0.02 -0.34 -0.11 -0.16 0.47 0.15 0.23 20 1 0.00 0.00 -0.02 0.07 -0.35 -0.11 -0.10 0.47 0.16 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.01 0.01 0.01 0.00 0.03 0.02 0.01 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.31 0.25 0.18 0.00 0.00 0.01 -0.01 -0.01 -0.01 25 1 0.04 -0.03 -0.09 0.07 -0.01 0.03 0.05 -0.01 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.01 -0.04 -0.01 0.01 -0.01 0.00 0.01 0.00 30 1 -0.07 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 32 1 0.00 0.00 -0.02 -0.05 0.08 0.06 -0.05 0.08 0.06 33 1 0.02 0.00 0.00 -0.07 -0.15 0.04 -0.08 -0.15 0.04 34 1 0.00 -0.01 -0.01 -0.01 -0.08 -0.14 -0.01 -0.08 -0.13 35 8 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.16 -0.37 -0.12 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 -0.10 -0.01 -0.05 0.02 -0.01 0.03 -0.06 0.07 -0.14 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 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 0.01 0.00 0.00 -0.02 -0.01 42 1 0.00 0.00 0.00 0.01 -0.07 -0.08 -0.01 0.10 0.13 43 1 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.06 0.07 44 1 0.00 0.00 0.00 -0.01 -0.11 0.02 0.00 0.19 -0.04 45 1 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.03 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 0.00 112 113 114 A A A Frequencies -- 1479.2946 1482.7344 1488.9030 Red. masses -- 1.1046 1.0512 1.1210 Frc consts -- 1.4242 1.3616 1.4641 IR Inten -- 24.5199 10.8002 3.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 3 1 -0.02 0.02 0.05 -0.03 0.08 0.20 0.01 0.00 -0.01 4 1 0.01 0.05 -0.01 -0.03 0.21 -0.03 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.08 -0.01 0.05 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.18 0.44 0.48 0.00 0.00 0.01 0.00 0.01 0.01 14 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.02 16 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.01 -0.08 -0.10 0.00 0.00 -0.01 -0.03 -0.04 -0.01 18 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 19 1 0.13 0.04 0.03 0.04 0.01 0.02 -0.16 -0.06 -0.06 20 1 -0.03 0.13 0.06 -0.01 0.03 0.02 0.04 -0.16 -0.07 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 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.02 0.00 0.02 -0.01 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 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 32 1 -0.01 0.02 0.01 0.16 -0.12 -0.47 0.00 -0.01 0.01 33 1 -0.02 -0.04 0.01 0.43 0.49 -0.12 -0.01 0.00 0.00 34 1 0.00 -0.02 -0.03 -0.18 0.21 0.34 0.01 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 0.01 -0.02 -0.01 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 0.24 -0.30 0.55 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 0.00 0.00 0.00 0.01 -0.02 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.00 42 1 0.01 0.02 0.04 0.00 0.01 0.01 -0.35 0.45 0.12 43 1 -0.01 -0.01 0.02 0.00 0.01 0.01 0.13 0.60 0.03 44 1 0.00 0.05 -0.01 0.00 0.02 0.00 -0.05 0.45 -0.08 45 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.05 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 -- 1492.1733 1494.7864 1495.9765 Red. masses -- 1.0522 1.0501 1.0650 Frc consts -- 1.3804 1.3824 1.4042 IR Inten -- 5.8386 14.0699 1.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 1 0.02 -0.01 -0.02 -0.05 0.02 0.04 -0.06 0.03 0.06 4 1 0.00 -0.02 0.00 0.02 0.05 0.00 0.04 0.08 -0.01 5 6 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.03 6 1 -0.02 0.00 -0.01 0.02 0.04 0.05 0.02 0.08 0.12 7 6 -0.02 0.03 0.01 0.02 0.01 -0.02 -0.02 0.01 0.02 8 1 0.02 -0.07 -0.07 -0.08 -0.01 0.00 0.07 -0.06 -0.06 9 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 10 1 -0.08 0.01 0.04 -0.02 -0.02 -0.01 -0.03 0.02 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 0.01 0.00 -0.01 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 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 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 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 25 1 0.00 0.00 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.03 0.04 0.00 0.01 0.01 -0.04 -0.02 0.00 0.02 28 1 -0.34 -0.04 0.01 -0.18 -0.17 0.54 -0.01 0.10 -0.38 29 1 0.29 -0.45 0.34 -0.05 -0.42 -0.07 0.15 0.12 0.19 30 1 0.51 -0.11 -0.29 0.09 0.35 0.15 0.14 -0.29 -0.22 31 6 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.03 32 1 -0.03 0.13 -0.15 0.04 -0.22 0.26 0.07 -0.32 0.33 33 1 0.08 -0.07 0.03 -0.16 0.11 -0.05 -0.20 0.18 -0.07 34 1 -0.16 -0.07 -0.12 0.28 0.11 0.19 0.39 0.17 0.28 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.02 0.00 0.02 -0.01 -0.02 -0.01 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 0.00 0.00 -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 0.00 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 -0.01 0.01 0.03 -0.02 0.01 43 1 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.05 44 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.02 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 0.00 118 119 120 A A A Frequencies -- 1497.6225 1505.1799 3019.2475 Red. masses -- 1.0464 1.0361 1.0844 Frc consts -- 1.3828 1.3831 5.8240 IR Inten -- 21.5026 18.8064 41.7963 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 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.07 0.03 4 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.04 6 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.10 0.80 -0.48 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.09 -0.13 0.22 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.09 -0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 -0.01 0.01 0.00 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 0.01 0.02 0.01 0.03 0.02 0.00 0.00 0.00 18 6 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.06 -0.01 -0.05 -0.12 -0.05 -0.03 0.00 0.00 0.00 20 1 0.01 -0.08 -0.02 0.02 -0.11 -0.03 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 0.01 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 0.01 -0.01 0.01 25 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 0.01 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 0.01 0.00 -0.01 30 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.01 33 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.03 34 1 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.04 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 41 6 0.03 -0.01 -0.05 -0.03 -0.01 -0.02 0.00 0.00 0.00 42 1 0.28 -0.19 0.11 0.25 0.15 0.56 0.00 0.00 0.00 43 1 -0.25 -0.03 0.66 -0.07 -0.41 -0.07 0.00 0.00 0.00 44 1 -0.51 0.29 -0.06 0.45 0.39 -0.08 0.00 0.00 0.00 45 1 0.00 -0.03 -0.01 0.00 0.13 0.03 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 0.00 121 122 123 A A A Frequencies -- 3029.4468 3039.5191 3053.8139 Red. masses -- 1.0828 1.0853 1.0837 Frc consts -- 5.8549 5.9074 5.9546 IR Inten -- 1.0646 65.2215 51.7174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 -0.03 -0.22 0.14 -0.01 -0.12 0.08 0.00 0.01 -0.01 7 6 -0.01 0.02 -0.04 -0.02 0.03 -0.05 0.00 -0.01 0.01 8 1 0.18 -0.28 0.44 0.25 -0.39 0.61 -0.04 0.07 -0.10 9 6 0.02 -0.04 0.04 -0.01 0.03 -0.03 0.01 -0.02 0.02 10 1 -0.20 0.53 -0.51 0.14 -0.38 0.36 -0.08 0.21 -0.20 11 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.03 -0.06 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 1 0.00 0.00 0.00 0.01 -0.02 0.02 0.11 -0.14 0.15 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 0.00 -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 0.00 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 0.06 -0.13 0.10 -0.09 0.22 -0.16 -0.31 0.68 -0.49 25 1 0.01 0.04 -0.01 0.01 0.05 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 28 1 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 -0.08 -0.02 29 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.06 0.00 0.06 30 1 -0.01 0.02 -0.03 -0.02 0.04 -0.06 -0.03 0.05 -0.08 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 33 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 34 1 0.00 0.01 -0.01 0.00 0.00 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 0.00 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 -0.02 0.02 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 0.00 124 125 126 A A A Frequencies -- 3054.9055 3055.5645 3074.3344 Red. masses -- 1.0378 1.0356 1.0699 Frc consts -- 5.7062 5.6968 5.9580 IR Inten -- 24.3189 26.2390 16.4128 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 -0.02 0.01 0.00 -0.01 0.01 4 1 0.00 0.00 0.00 0.00 0.00 -0.03 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 0.01 -0.01 0.02 0.00 -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 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 -0.03 0.04 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.06 13 1 0.02 -0.02 0.02 0.00 0.00 -0.01 0.40 -0.57 0.60 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 0.03 0.02 -0.03 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 0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 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 -0.05 0.11 -0.08 0.01 -0.03 0.02 0.07 -0.17 0.12 25 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.10 0.47 0.11 0.02 -0.08 -0.02 0.00 0.00 0.00 29 1 0.35 -0.01 -0.34 -0.06 0.00 0.06 0.00 0.00 0.00 30 1 0.22 -0.33 0.55 -0.04 0.06 -0.10 0.00 0.00 0.00 31 6 0.01 -0.01 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 32 1 -0.08 -0.05 -0.02 -0.45 -0.26 -0.12 0.00 0.00 0.00 33 1 0.00 0.02 0.10 -0.01 0.14 0.53 0.00 0.00 0.00 34 1 0.01 0.09 -0.06 0.05 0.51 -0.34 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 -0.11 0.24 0.14 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 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 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 -- 3077.4560 3081.7805 3089.0873 Red. masses -- 1.0316 1.0711 1.0743 Frc consts -- 5.7565 5.9934 6.0401 IR Inten -- 38.2649 17.0353 18.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.05 0.01 0.00 -0.04 -0.02 3 1 0.00 -0.01 0.01 -0.04 -0.58 0.27 0.03 0.41 -0.19 4 1 0.00 0.00 -0.01 0.01 -0.04 -0.43 -0.01 0.05 0.45 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 -0.03 0.02 0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.02 0.03 -0.04 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 -0.01 0.00 0.01 -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 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 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 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 20 1 0.04 0.00 0.01 0.03 0.00 0.01 0.02 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.04 0.00 0.03 -0.05 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 -0.02 0.04 -0.03 -0.01 0.03 -0.02 25 1 0.00 0.02 0.00 0.10 0.60 -0.13 0.12 0.73 -0.16 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 -0.01 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 0.02 0.01 0.01 -0.02 -0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.39 0.33 -0.28 -0.01 -0.01 0.01 0.00 0.00 0.00 43 1 -0.38 0.07 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.02 0.10 0.69 0.00 0.00 -0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 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 -- 3101.1545 3134.7720 3135.3615 Red. masses -- 1.0598 1.1018 1.1030 Frc consts -- 6.0051 6.3792 6.3884 IR Inten -- 2.6799 35.0441 17.7299 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 -0.01 0.03 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.18 -0.08 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.24 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 -0.04 0.02 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.03 -0.04 0.07 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 0.00 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.28 0.53 0.14 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.75 0.03 0.20 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 0.02 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.05 0.01 0.00 -0.01 0.00 0.01 0.04 -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 0.01 0.06 -0.07 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.08 -0.39 -0.11 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.42 0.02 0.39 -0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.23 -0.33 0.57 0.00 0.00 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.08 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.07 -0.05 33 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.17 0.60 34 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.58 0.37 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 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.03 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 -- 3142.4164 3143.7456 3146.4638 Red. masses -- 1.1034 1.1028 1.1024 Frc consts -- 6.4198 6.4214 6.4306 IR Inten -- 36.2742 19.5978 24.9538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.04 -0.08 0.00 0.00 0.00 3 1 0.01 0.08 -0.04 -0.04 -0.52 0.23 0.00 0.01 -0.01 4 1 0.00 -0.01 -0.09 -0.01 0.09 0.73 0.00 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.04 -0.02 -0.01 -0.07 0.04 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -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 0.00 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 0.00 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 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 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 0.01 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 0.02 0.00 -0.01 -0.09 0.02 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -0.04 28 1 0.00 0.02 0.00 0.00 0.02 0.01 -0.14 0.72 0.17 29 1 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.46 0.00 0.44 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.08 31 6 -0.06 -0.06 -0.04 0.00 0.00 -0.03 0.00 0.00 0.00 32 1 0.70 0.39 0.18 0.04 0.03 0.01 -0.02 -0.01 0.00 33 1 -0.02 0.11 0.45 -0.01 0.07 0.27 0.00 -0.01 -0.02 34 1 0.01 0.23 -0.17 -0.01 -0.16 0.10 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 0.00 136 137 138 A A A Frequencies -- 3155.8420 3163.7127 3169.8745 Red. masses -- 1.0960 1.1072 1.0930 Frc consts -- 6.4314 6.5295 6.4708 IR Inten -- 0.8969 16.4896 7.9624 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 -0.01 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 0.00 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 0.03 -0.06 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.15 -0.17 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 15 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.32 0.24 -0.42 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 18 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.24 -0.47 -0.13 0.00 -0.01 0.00 0.01 -0.03 -0.01 20 1 0.43 0.03 0.12 0.00 0.00 0.00 0.03 0.00 0.01 21 6 0.03 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.41 0.56 0.03 0.10 -0.13 -0.01 0.01 -0.02 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 -0.01 0.03 -0.02 25 1 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 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 0.00 0.00 0.00 -0.28 0.59 0.39 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 -0.01 0.03 0.03 -0.08 0.00 0.00 0.00 42 1 -0.06 -0.05 0.04 -0.50 -0.41 0.33 0.01 0.01 -0.01 43 1 0.02 0.00 0.00 0.10 -0.01 0.02 0.00 0.00 0.00 44 1 0.00 0.01 0.07 0.03 0.10 0.65 0.00 0.00 -0.02 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 -- 3170.7034 3171.7742 3205.3879 Red. masses -- 1.0960 1.0887 1.1056 Frc consts -- 6.4921 6.4529 6.6927 IR Inten -- 2.6055 3.5624 2.0313 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 0.02 -0.01 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 0.00 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 0.02 -0.04 -0.02 0.00 0.00 0.00 13 1 -0.01 0.01 -0.01 -0.05 0.08 -0.09 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.04 0.03 -0.05 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.45 -0.33 0.58 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.03 0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 18 6 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.24 0.49 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.39 -0.03 -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.41 0.57 0.03 0.02 -0.03 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 -0.01 0.02 -0.01 0.00 0.00 0.00 25 1 0.01 0.05 -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 -0.02 0.04 0.03 -0.21 0.44 0.29 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 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.03 42 1 -0.06 -0.05 0.04 0.00 0.00 0.00 0.22 0.19 -0.17 43 1 0.01 0.00 0.00 0.00 0.00 0.00 0.83 -0.16 0.32 44 1 0.00 0.01 0.08 0.00 0.00 0.01 -0.01 0.03 0.23 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.00 142 143 144 A A A Frequencies -- 3226.9489 3842.4422 3917.3986 Red. masses -- 1.0924 1.0671 1.0667 Frc consts -- 6.7019 9.2827 9.6447 IR Inten -- 135.0480 145.6618 98.2022 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 0.01 -0.01 0.01 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 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.65 -0.58 0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.00 0.02 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.04 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.17 0.68 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 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 0.02 -0.02 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.00 0.01 0.01 0.00 0.00 0.00 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 0.01 0.00 0.90 -0.25 0.34 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 0.96144 0.27456 -0.01552 Y -0.27389 0.96110 0.03571 Z 0.02472 -0.03008 0.99924 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00825 0.00690 0.00561 Rotational constants (GHZ): 0.17194 0.14369 0.11698 1 imaginary frequencies ignored. Zero-point vibrational energy 1061125.7 (Joules/Mol) 253.61512 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.69 45.46 51.76 61.92 76.59 (Kelvin) 86.72 93.83 96.03 114.35 119.45 132.48 145.11 182.45 207.12 211.64 251.00 254.97 272.42 295.77 306.55 320.53 346.93 353.24 367.77 392.16 404.27 426.37 449.09 490.11 498.05 500.64 505.72 536.85 549.11 595.13 629.29 639.07 692.81 724.83 735.88 738.97 741.07 757.87 778.63 793.74 839.40 855.82 881.74 937.60 1044.46 1096.36 1181.35 1215.56 1220.38 1280.94 1292.82 1336.97 1345.14 1362.50 1411.28 1431.75 1445.79 1450.83 1474.65 1493.52 1504.20 1516.36 1531.67 1541.72 1571.61 1585.79 1590.75 1604.62 1619.99 1639.94 1659.50 1664.90 1678.64 1685.62 1694.29 1705.57 1711.55 1752.95 1766.24 1781.79 1814.84 1819.15 1830.73 1851.84 1882.29 1889.31 1907.04 1934.45 1951.61 1965.93 1975.53 1987.13 1992.19 2000.51 2008.04 2020.31 2024.21 2029.54 2035.74 2040.47 2058.46 2073.45 2082.93 2122.69 2126.00 2128.37 2133.32 2142.20 2146.90 2150.66 2152.37 2154.74 2165.62 4344.02 4358.69 4373.18 4393.75 4395.32 4396.27 4423.28 4427.77 4433.99 4444.50 4461.86 4510.23 4511.08 4521.23 4523.14 4527.05 4540.55 4551.87 4560.74 4561.93 4563.47 4611.83 4642.85 5528.41 5636.26 Zero-point correction= 0.404161 (Hartree/Particle) Thermal correction to Energy= 0.432167 Thermal correction to Enthalpy= 0.433111 Thermal correction to Gibbs Free Energy= 0.343570 Sum of electronic and zero-point Energies= -4308.039483 Sum of electronic and thermal Energies= -4308.011478 Sum of electronic and thermal Enthalpies= -4308.010533 Sum of electronic and thermal Free Energies= -4308.100075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 271.189 102.190 188.455 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.254 Rotational 0.889 2.981 35.963 Vibrational 269.411 96.228 108.238 Vibration 1 0.593 1.986 6.859 Vibration 2 0.594 1.983 5.727 Vibration 3 0.594 1.982 5.469 Vibration 4 0.595 1.980 5.114 Vibration 5 0.596 1.976 4.693 Vibration 6 0.597 1.973 4.448 Vibration 7 0.597 1.971 4.293 Vibration 8 0.598 1.970 4.247 Vibration 9 0.600 1.963 3.904 Vibration 10 0.600 1.961 3.818 Vibration 11 0.602 1.955 3.615 Vibration 12 0.604 1.948 3.438 Vibration 13 0.611 1.926 2.994 Vibration 14 0.616 1.909 2.751 Vibration 15 0.617 1.906 2.709 Vibration 16 0.627 1.874 2.387 Vibration 17 0.628 1.870 2.358 Vibration 18 0.633 1.855 2.234 Vibration 19 0.640 1.832 2.083 Vibration 20 0.644 1.821 2.017 Vibration 21 0.648 1.806 1.936 Vibration 22 0.658 1.777 1.795 Vibration 23 0.660 1.770 1.763 Vibration 24 0.666 1.753 1.692 Vibration 25 0.676 1.724 1.580 Vibration 26 0.681 1.709 1.528 Vibration 27 0.690 1.681 1.437 Vibration 28 0.700 1.651 1.351 Vibration 29 0.720 1.594 1.209 Vibration 30 0.724 1.583 1.184 Vibration 31 0.726 1.579 1.175 Vibration 32 0.728 1.572 1.159 Vibration 33 0.745 1.527 1.067 Vibration 34 0.751 1.509 1.033 Vibration 35 0.777 1.441 0.914 Vibration 36 0.798 1.389 0.835 Vibration 37 0.804 1.374 0.814 Vibration 38 0.838 1.291 0.706 Vibration 39 0.859 1.242 0.649 Vibration 40 0.867 1.225 0.630 Vibration 41 0.869 1.220 0.625 Vibration 42 0.870 1.217 0.621 Vibration 43 0.882 1.191 0.595 Vibration 44 0.896 1.159 0.563 Vibration 45 0.907 1.136 0.541 Vibration 46 0.940 1.067 0.479 Vibration 47 0.953 1.043 0.459 Vibration 48 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.931308-158 -158.030907 -363.879610 Total V=0 0.741390D+28 27.870047 64.173155 Vib (Bot) 0.149706-173 -173.824759 -400.246300 Vib (Bot) 1 0.116000D+02 1.064459 2.451007 Vib (Bot) 2 0.655287D+01 0.816431 1.879902 Vib (Bot) 3 0.575281D+01 0.759880 1.749688 Vib (Bot) 4 0.480661D+01 0.681839 1.569993 Vib (Bot) 5 0.388204D+01 0.589060 1.356360 Vib (Bot) 6 0.342604D+01 0.534793 1.231406 Vib (Bot) 7 0.316441D+01 0.500293 1.151966 Vib (Bot) 8 0.309140D+01 0.490155 1.128624 Vib (Bot) 9 0.259147D+01 0.413546 0.952225 Vib (Bot) 10 0.247934D+01 0.394337 0.907994 Vib (Bot) 11 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0.486875D+00 -0.312583 -0.719748 Vib (Bot) 34 0.473200D+00 -0.324955 -0.748238 Vib (Bot) 35 0.426558D+00 -0.370022 -0.852008 Vib (Bot) 36 0.396065D+00 -0.402234 -0.926177 Vib (Bot) 37 0.387899D+00 -0.411281 -0.947010 Vib (Bot) 38 0.346868D+00 -0.459835 -1.058810 Vib (Bot) 39 0.325140D+00 -0.487930 -1.123499 Vib (Bot) 40 0.318053D+00 -0.497500 -1.145536 Vib (Bot) 41 0.316108D+00 -0.500165 -1.151673 Vib (Bot) 42 0.314796D+00 -0.501970 -1.155829 Vib (Bot) 43 0.304538D+00 -0.516359 -1.188959 Vib (Bot) 44 0.292433D+00 -0.533973 -1.229519 Vib (Bot) 45 0.284006D+00 -0.546672 -1.258758 Vib (Bot) 46 0.260297D+00 -0.584532 -1.345934 Vib (Bot) 47 0.252366D+00 -0.597969 -1.376873 Vib (Bot) 48 0.240430D+00 -0.619011 -1.425327 Vib (V=0) 0.119177D+13 12.076194 27.806464 Vib (V=0) 1 0.121108D+02 1.083173 2.494097 Vib (V=0) 2 0.707191D+01 0.849537 1.956131 Vib (V=0) 3 0.627449D+01 0.797579 1.836493 Vib (V=0) 4 0.533255D+01 0.726935 1.673830 Vib (V=0) 5 0.441411D+01 0.644843 1.484805 Vib (V=0) 6 0.396234D+01 0.597951 1.376834 Vib (V=0) 7 0.370367D+01 0.568632 1.309324 Vib (V=0) 8 0.363157D+01 0.560095 1.289666 Vib (V=0) 9 0.313926D+01 0.496828 1.143989 Vib (V=0) 10 0.302926D+01 0.481336 1.108318 Vib (V=0) 11 0.278736D+01 0.445193 1.025095 Vib (V=0) 12 0.259506D+01 0.414147 0.953608 Vib (V=0) 13 0.218480D+01 0.339411 0.781522 Vib (V=0) 14 0.199695D+01 0.300366 0.691619 Vib (V=0) 15 0.196745D+01 0.293903 0.676736 Vib (V=0) 16 0.175717D+01 0.244813 0.563703 Vib (V=0) 17 0.173977D+01 0.240491 0.553751 Vib (V=0) 18 0.166954D+01 0.222597 0.512548 Vib (V=0) 19 0.158939D+01 0.201231 0.463352 Vib (V=0) 20 0.155681D+01 0.192235 0.442637 Vib (V=0) 21 0.151810D+01 0.181300 0.417459 Vib (V=0) 22 0.145423D+01 0.162634 0.374478 Vib (V=0) 23 0.144054D+01 0.158524 0.365015 Vib (V=0) 24 0.141097D+01 0.149518 0.344277 Vib (V=0) 25 0.136686D+01 0.135723 0.312515 Vib (V=0) 26 0.134718D+01 0.129424 0.298010 Vib (V=0) 27 0.131457D+01 0.118785 0.273513 Vib (V=0) 28 0.128491D+01 0.108873 0.250688 Vib (V=0) 29 0.123952D+01 0.093253 0.214724 Vib (V=0) 30 0.123177D+01 0.090530 0.208452 Vib (V=0) 31 0.122930D+01 0.089659 0.206448 Vib (V=0) 32 0.122456D+01 0.087979 0.202580 Vib (V=0) 33 0.119789D+01 0.078416 0.180560 Vib (V=0) 34 0.118842D+01 0.074969 0.172622 Vib (V=0) 35 0.115723D+01 0.063420 0.146029 Vib (V=0) 36 0.113786D+01 0.056089 0.129151 Vib (V=0) 37 0.113282D+01 0.054162 0.124713 Vib (V=0) 38 0.110854D+01 0.044750 0.103041 Vib (V=0) 39 0.109642D+01 0.039977 0.092050 Vib (V=0) 40 0.109259D+01 0.038456 0.088547 Vib (V=0) 41 0.109154D+01 0.038041 0.087593 Vib (V=0) 42 0.109084D+01 0.037763 0.086952 Vib (V=0) 43 0.108544D+01 0.035607 0.081988 Vib (V=0) 44 0.107924D+01 0.033117 0.076256 Vib (V=0) 45 0.107503D+01 0.031421 0.072349 Vib (V=0) 46 0.106370D+01 0.026818 0.061751 Vib (V=0) 47 0.106008D+01 0.025338 0.058344 Vib (V=0) 48 0.105480D+01 0.023171 0.053354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.385342D+09 8.585846 19.769642 Rotational 0.161438D+08 7.208006 16.597048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005543 0.000003229 0.000001501 2 6 -0.000000172 0.000006234 -0.000001518 3 1 -0.000000559 0.000007241 -0.000005840 4 1 0.000000807 0.000001523 0.000006385 5 6 0.000001109 0.000002183 0.000003578 6 1 0.000000956 -0.000003661 0.000001932 7 6 -0.000002726 -0.000003204 0.000001898 8 1 -0.000003492 -0.000000296 0.000003628 9 6 0.000001107 -0.000001975 -0.000000387 10 1 0.000000601 0.000002598 0.000000539 11 6 -0.000002058 0.000000413 -0.000002761 12 6 0.000000543 -0.000005668 0.000000650 13 1 -0.000002035 0.000001145 0.000000716 14 6 -0.000000878 -0.000006198 0.000003208 15 1 -0.000000843 0.000000782 -0.000001678 16 6 0.000006530 -0.000006232 -0.000004982 17 1 0.000000368 0.000007049 0.000000524 18 6 -0.000006478 0.000003807 -0.000005724 19 1 -0.000000842 0.000006342 -0.000000609 20 1 -0.000000043 -0.000000478 0.000001692 21 6 -0.000000112 0.000000195 0.000007687 22 1 -0.000000348 -0.000001306 -0.000000757 23 8 -0.000005176 0.000005190 -0.000004581 24 1 0.000001182 -0.000006075 0.000005009 25 1 0.000002546 -0.000001537 0.000004618 26 8 -0.000001628 0.000004254 0.000000391 27 6 0.000000245 -0.000003999 0.000002645 28 1 0.000001664 -0.000003778 0.000001515 29 1 0.000000976 0.000000577 0.000002622 30 1 0.000000807 0.000000586 0.000001105 31 6 -0.000000844 0.000001604 -0.000000359 32 1 0.000001536 0.000000465 0.000000224 33 1 -0.000000387 0.000001857 0.000001811 34 1 -0.000000807 0.000001859 -0.000001505 35 8 0.000000733 -0.000006983 0.000005980 36 1 0.000000204 -0.000001976 0.000002769 37 17 0.000001200 0.000010522 0.000001026 38 1 0.000001677 -0.000005133 0.000001437 39 35 0.000001775 0.000000748 0.000005024 40 8 -0.000016594 -0.000010377 -0.000024185 41 6 0.000003546 0.000013500 -0.000010443 42 1 -0.000008787 -0.000003189 -0.000001694 43 1 -0.000000363 0.000007933 -0.000007385 44 1 -0.000002662 0.000007033 0.000016758 45 1 0.000029655 -0.000013547 0.000008806 46 5 -0.000001679 -0.000002281 0.000005909 47 9 -0.000006839 -0.000010849 0.000000789 48 9 0.000019904 0.000008455 -0.000008750 49 9 -0.000009742 -0.000002807 -0.000000044 50 9 -0.000009124 -0.000005775 -0.000019176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029655 RMS 0.000006108 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 --- -0.05193 0.00011 0.00025 0.00037 0.00054 Eigenvalues --- 0.00089 0.00103 0.00112 0.00136 0.00204 Eigenvalues --- 0.00223 0.00245 0.00259 0.00316 0.00328 Eigenvalues --- 0.00371 0.00414 0.00434 0.00492 0.00534 Eigenvalues --- 0.00559 0.00585 0.00862 0.01060 0.01181 Eigenvalues --- 0.01279 0.01508 0.01718 0.01774 0.01926 Eigenvalues --- 0.02154 0.02328 0.02494 0.02619 0.02772 Eigenvalues --- 0.03111 0.03368 0.03676 0.03788 0.04178 Eigenvalues --- 0.04320 0.04800 0.04848 0.05070 0.05200 Eigenvalues --- 0.05370 0.05388 0.05511 0.05726 0.05884 Eigenvalues --- 0.05892 0.06139 0.06223 0.06302 0.06347 Eigenvalues --- 0.06500 0.06680 0.06994 0.07401 0.07798 Eigenvalues --- 0.08511 0.08624 0.08857 0.08887 0.09221 Eigenvalues --- 0.09645 0.09908 0.10303 0.10543 0.10879 Eigenvalues --- 0.11291 0.11451 0.12273 0.12350 0.13246 Eigenvalues --- 0.13449 0.13706 0.14686 0.15120 0.15383 Eigenvalues --- 0.15699 0.15987 0.17081 0.17659 0.17805 Eigenvalues --- 0.17890 0.17975 0.18637 0.18858 0.19478 Eigenvalues --- 0.19878 0.21082 0.23876 0.24814 0.26393 Eigenvalues --- 0.29075 0.30051 0.30473 0.32356 0.34678 Eigenvalues --- 0.36903 0.38239 0.41586 0.42348 0.44731 Eigenvalues --- 0.47938 0.48847 0.50025 0.52000 0.52416 Eigenvalues --- 0.54044 0.54716 0.58275 0.60416 0.63549 Eigenvalues --- 0.64268 0.65667 0.67407 0.69834 0.71557 Eigenvalues --- 0.73204 0.74644 0.75505 0.75853 0.78788 Eigenvalues --- 0.79183 0.80756 0.81007 0.82171 0.83862 Eigenvalues --- 0.84302 0.85729 0.86358 0.87061 0.87250 Eigenvalues --- 0.87943 0.89733 0.90688 0.91381 0.93831 Eigenvalues --- 0.95512 0.97601 1.13738 1.16136 Eigenvalue 1 is -5.19D-02 should be greater than 0.000000 Eigenvector: X16 Y16 X40 Y42 Y40 1 0.56211 0.47934 -0.24005 -0.22360 -0.22128 X23 Y45 Z16 Z40 X45 1 -0.20538 -0.17158 -0.15402 0.14834 -0.14519 Angle between quadratic step and forces= 85.08 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000109 0.000179 -1.136105 0.000039 1.136101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83473 0.00001 0.00000 -0.00016 -0.00012 -0.83485 Y1 -1.33332 0.00000 0.00000 0.00056 0.00058 -1.33274 Z1 2.67401 0.00000 0.00000 -0.00032 -0.00017 2.67384 X2 -3.11175 0.00000 0.00000 -0.00037 -0.00031 -3.11206 Y2 0.21513 0.00001 0.00000 0.00049 0.00049 0.21563 Z2 3.43756 0.00000 0.00000 -0.00074 -0.00050 3.43706 X3 -2.96887 0.00000 0.00000 -0.00066 -0.00060 -2.96947 Y3 2.09096 0.00001 0.00000 0.00031 0.00034 2.09130 Z3 2.59082 -0.00001 0.00000 -0.00121 -0.00091 2.58991 X4 -3.14288 0.00000 0.00000 -0.00043 -0.00033 -3.14322 Y4 0.44250 0.00000 0.00000 0.00096 0.00089 0.44338 Z4 5.48366 0.00001 0.00000 -0.00077 -0.00053 5.48313 X5 -5.59049 0.00000 0.00000 -0.00012 -0.00008 -5.59057 Y5 -1.05706 0.00000 0.00000 -0.00015 -0.00011 -1.05717 Z5 2.64759 0.00000 0.00000 -0.00048 -0.00024 2.64734 X6 -5.79822 0.00000 0.00000 0.00043 0.00048 -5.79773 Y6 -2.80900 0.00000 0.00000 -0.00018 -0.00019 -2.80919 Z6 3.73290 0.00000 0.00000 -0.00041 -0.00023 3.73266 X7 -4.95497 0.00000 0.00000 -0.00014 -0.00016 -4.95514 Y7 -4.14952 0.00000 0.00000 -0.00032 -0.00017 -4.14969 Z7 -0.71255 0.00000 0.00000 -0.00036 -0.00024 -0.71279 X8 -4.27634 0.00000 0.00000 -0.00056 -0.00056 -4.27690 Y8 -5.22728 0.00000 0.00000 -0.00034 -0.00024 -5.22752 Z8 0.91848 0.00000 0.00000 -0.00019 -0.00013 0.91836 X9 -2.81393 0.00000 0.00000 0.00021 0.00016 -2.81378 Y9 -3.95981 0.00000 0.00000 -0.00059 -0.00037 -3.96018 Z9 -2.67711 0.00000 0.00000 -0.00001 0.00007 -2.67704 X10 -3.36901 0.00000 0.00000 0.00047 0.00039 -3.36861 Y10 -2.50207 0.00000 0.00000 -0.00074 -0.00048 -2.50255 Z10 -4.03935 0.00000 0.00000 -0.00030 -0.00016 -4.03950 X11 -0.26439 0.00000 0.00000 0.00007 0.00004 -0.26435 Y11 -3.23095 0.00000 0.00000 -0.00045 -0.00028 -3.23123 Z11 -1.53082 0.00000 0.00000 0.00021 0.00028 -1.53054 X12 1.66992 0.00000 0.00000 0.00035 0.00029 1.67021 Y12 -2.43008 -0.00001 0.00000 -0.00108 -0.00086 -2.43094 Z12 -3.49265 0.00000 0.00000 0.00022 0.00028 -3.49237 X13 0.77135 0.00000 0.00000 0.00050 0.00042 0.77177 Y13 -1.15376 0.00000 0.00000 -0.00153 -0.00125 -1.15502 Z13 -4.84495 0.00000 0.00000 -0.00032 -0.00019 -4.84514 X14 3.80741 0.00000 0.00000 0.00021 0.00017 3.80758 Y14 -0.93492 -0.00001 0.00000 -0.00064 -0.00047 -0.93539 Z14 -2.25315 0.00000 0.00000 -0.00005 0.00003 -2.25313 X15 4.91728 0.00000 0.00000 0.00024 0.00018 4.91746 Y15 -0.07473 0.00000 0.00000 -0.00102 -0.00079 -0.07552 Z15 -3.74503 0.00000 0.00000 -0.00026 -0.00017 -3.74519 X16 2.77045 0.00001 0.00000 0.00012 0.00012 2.77057 Y16 1.16488 -0.00001 0.00000 -0.00018 -0.00006 1.16483 Z16 -0.63971 0.00000 0.00000 -0.00072 -0.00054 -0.64025 X17 1.43376 0.00000 0.00000 0.00023 0.00022 1.43398 Y17 2.34339 0.00001 0.00000 -0.00030 -0.00014 2.34326 Z17 -1.63837 0.00000 0.00000 -0.00105 -0.00081 -1.63918 X18 2.97651 -0.00001 0.00000 -0.00017 -0.00012 2.97639 Y18 1.53445 0.00000 0.00000 0.00053 0.00055 1.53500 Z18 2.17222 -0.00001 0.00000 -0.00079 -0.00060 2.17162 X19 2.06551 0.00000 0.00000 -0.00020 -0.00014 2.06537 Y19 3.31728 0.00001 0.00000 0.00066 0.00066 3.31794 Z19 2.63823 0.00000 0.00000 -0.00134 -0.00107 2.63716 X20 4.95832 0.00000 0.00000 -0.00022 -0.00016 4.95816 Y20 1.63410 0.00000 0.00000 0.00062 0.00061 1.63471 Z20 2.71445 0.00000 0.00000 -0.00060 -0.00044 2.71401 X21 1.77939 0.00000 0.00000 -0.00026 -0.00019 1.77920 Y21 -0.61198 0.00000 0.00000 0.00090 0.00087 -0.61111 Z21 3.70217 0.00001 0.00000 -0.00031 -0.00018 3.70198 X22 2.97834 0.00000 0.00000 -0.00023 -0.00017 2.97817 Y22 -2.27199 0.00000 0.00000 0.00088 0.00085 -2.27114 Z22 3.58343 0.00000 0.00000 0.00020 0.00025 3.58368 X23 -0.51276 -0.00001 0.00000 -0.00008 -0.00008 -0.51284 Y23 -1.06665 0.00001 0.00000 -0.00003 0.00008 -1.06657 Z23 0.01642 0.00000 0.00000 -0.00038 -0.00023 0.01619 X24 0.44585 0.00000 0.00000 -0.00017 -0.00019 0.44566 Y24 -4.82019 -0.00001 0.00000 -0.00021 -0.00009 -4.82028 Z24 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File lengths (MBytes): RWF= 6885 Int= 0 D2E= 0 Chk= 126 Scr= 2 Normal termination of Gaussian 09 at Wed Jun 15 13:07:17 2016.