******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Mon Jul 17 17:28:19 1995 * T= - A TIME OF 3600.000 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * FORCE - FORCE CALCULATION SPECIFIED ***********************************************************************050BY050 FORCE title hallo ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.52321 * 1 3 C 1.56277 * 99.82788 * 2 1 4 C 1.56281 * 93.59576 * 50.62555 * 3 2 1 5 C 1.52321 * 99.82577 * -50.62242 * 4 3 2 6 C 1.55012 * 105.46508 * 69.71766 * 2 1 5 7 C 1.55010 * 105.47230 * -69.71985 * 4 5 1 8 H 1.08659 * 129.52541 * 178.80520 * 1 5 4 9 H 1.08659 * 129.52464 * -178.80018 * 5 1 2 10 H 1.11010 * 113.00089 * -66.24337 * 3 2 1 11 H 1.11027 * 113.15899 * 167.72279 * 3 2 1 12 H 1.10278 * 116.43399 * -160.78133 * 2 1 5 13 H 1.10278 * 116.43265 * 160.76934 * 4 5 1 14 H 1.11521 * 110.34719 * 173.94101 * 6 2 1 15 H 1.11421 * 111.22601 * 53.27310 * 6 2 1 16 H 1.11522 * 110.34286 * -173.97711 * 7 4 5 17 H 1.11421 * 111.23106 * -53.30868 * 7 4 5 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5232 0.0000 0.0000 3 C 1.7900 1.5398 0.0000 4 C 0.8317 1.8053 1.2057 5 C -0.4108 1.0726 0.7164 6 C 1.9366 -0.3477 1.4530 7 C 1.4686 0.8747 2.2692 8 H -0.5886 -0.7691 -0.4927 9 H -1.4191 1.3993 0.9557 10 H 1.4584 2.0375 -0.9353 11 H 2.8473 1.7998 0.2171 12 H 2.0141 -0.5949 -0.7882 13 H 0.6929 2.8546 1.5154 14 H 3.0421 -0.4775 1.5211 15 H 1.4455 -1.2863 1.7984 16 H 2.3303 1.3824 2.7626 17 H 0.7279 0.5892 3.0511 H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) MOLECULAR POINT GROUP : Cs RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 19 INTERATOMIC DISTANCES C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.523214 0.000000 C 3 2.361153 1.562766 0.000000 C 4 2.324782 2.278368 1.562810 0.000000 C 5 1.353725 2.324718 2.361150 1.523213 0.000000 C 6 2.445871 1.550125 2.386497 2.432513 2.840777 0.000000 C 7 2.840993 2.432551 2.386422 1.550096 2.445965 1.542495 H 8 1.086595 2.300847 3.351335 3.395496 2.210327 3.215486 H 9 2.210316 3.395432 3.351336 2.300805 1.086591 3.815749 H 10 2.674511 2.242838 1.110103 2.242838 2.674515 3.409026 H 11 3.375449 2.244929 1.110271 2.244986 3.375449 2.639839 H 12 2.243178 1.102777 2.286569 3.336831 3.305274 2.256106 H 13 3.305289 3.336810 2.286579 1.102777 2.243162 3.435837 H 14 3.434546 2.201992 2.819779 3.193152 3.869497 1.115213 H 15 2.641677 2.212462 3.367501 3.207191 3.190814 1.114211 H 16 3.869521 3.192831 2.819304 2.201913 3.434615 2.205278 H 17 3.191544 3.207576 3.367591 2.212499 2.642166 2.211855 C 7 H 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ C 7 0.000000 H 8 3.816024 0.000000 H 9 3.215543 2.736773 0.000000 H 10 3.408950 3.501876 3.501895 0.000000 H 11 2.639687 4.348392 4.348398 1.820291 0.000000 H 12 3.435809 2.625220 4.336521 2.694393 2.727492 0.000000 H 13 2.256120 4.336523 2.625160 2.694291 2.727572 4.353229 H 14 2.205367 4.161973 4.872839 3.855776 2.631456 2.530500 H 15 2.211766 3.107092 4.016085 4.303596 3.740313 2.737178 H 16 1.115217 4.872932 4.162132 3.855290 2.630779 4.076443 H 17 1.114209 4.016965 3.107510 4.303725 3.740190 4.218546 H 13 H 14 H 15 H 16 H 17 ------------------------------------------------------------------ H 13 0.000000 H 14 4.076918 0.000000 H 15 4.218210 1.811127 0.000000 H 16 2.530601 2.346680 2.972276 0.000000 H 17 2.737081 2.972166 2.366711 1.811130 0.000000 HEAT OF FORMATION = 27.100842 KCALS/MOLE INTERNAL COORDINATE DERIVATIVES NUMBER ATOM BOND ANGLE DIHEDRAL 1 C 2 C -24.572487 3 C -19.269353 -7.357914 4 C -0.579120 -7.170263 6.607077 5 C -6.772057 -18.440768 -6.228524 6 C -42.237220 -26.838942 -40.122624 7 C -17.187294 -34.334294 2.953465 8 H 5.288416 -0.981698 0.415241 9 H 5.281837 0.972327 0.400089 10 H 3.857679 -4.679649 5.590651 11 H 3.750388 -5.894375 -7.047650 12 H 2.937646 0.391275 -0.084399 13 H 2.938053 -0.105675 -0.342988 14 H 4.601500 -3.596182 4.509553 15 H 4.482485 -4.090086 -4.621514 16 H 4.595676 -2.897231 4.922775 17 H 4.488470 -2.714367 -5.397083 GRADIENT NORM = 87.24485 ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) ** GEOMETRY WILL BE OPTIMIZED FIRST USING FLEPO CYCLE: 1 TIME: 0.675 TIME LEFT: 3598.67 GRAD.: 64.730 HEAT: 26.33963 CYCLE: 2 TIME: 0.557 TIME LEFT: 3598.11 GRAD.: 16.920 HEAT: 25.73451 CYCLE: 3 TIME: 0.289 TIME LEFT: 3597.82 GRAD.: 18.971 HEAT: 25.63618 CYCLE: 4 TIME: 0.290 TIME LEFT: 3597.53 GRAD.: 15.335 HEAT: 25.58018 CYCLE: 5 TIME: 0.292 TIME LEFT: 3597.24 GRAD.: 11.491 HEAT: 25.51140 CYCLE: 6 TIME: 0.288 TIME LEFT: 3596.95 GRAD.: 10.683 HEAT: 25.46661 CYCLE: 7 TIME: 0.289 TIME LEFT: 3596.66 GRAD.: 8.143 HEAT: 25.42403 CYCLE: 8 TIME: 0.279 TIME LEFT: 3596.38 GRAD.: 6.901 HEAT: 25.40577 CYCLE: 9 TIME: 0.279 TIME LEFT: 3596.10 GRAD.: 6.596 HEAT: 25.39224 CYCLE: 10 TIME: 0.279 TIME LEFT: 3595.83 GRAD.: 6.741 HEAT: 25.37522 CYCLE: 11 TIME: 0.280 TIME LEFT: 3595.55 GRAD.: 5.999 HEAT: 25.35829 CYCLE: 12 TIME: 0.279 TIME LEFT: 3595.27 GRAD.: 5.072 HEAT: 25.34441 CYCLE: 13 TIME: 0.279 TIME LEFT: 3594.99 GRAD.: 4.648 HEAT: 25.33065 CYCLE: 14 TIME: 0.288 TIME LEFT: 3594.70 GRAD.: 4.288 HEAT: 25.31990 CYCLE: 15 TIME: 0.280 TIME LEFT: 3594.42 GRAD.: 3.527 HEAT: 25.31327 CYCLE: 16 TIME: 0.280 TIME LEFT: 3594.14 GRAD.: 2.856 HEAT: 25.30897 CYCLE: 17 TIME: 0.279 TIME LEFT: 3593.86 GRAD.: 2.276 HEAT: 25.30544 CYCLE: 18 TIME: 0.281 TIME LEFT: 3593.58 GRAD.: 1.869 HEAT: 25.30253 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10 CYCLE: 19 TIME: 0.278 TIME LEFT: 3593.30 GRAD.: 1.512 HEAT: 25.30068 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10 CYCLE: 20 TIME: 0.269 TIME LEFT: 3593.03 GRAD.: 1.367 HEAT: 25.29975 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10 CYCLE: 21 TIME: 0.668 TIME LEFT: 3592.37 GRAD.: 1.545 HEAT: 25.29973 HERBERTS TEST SATISFIED - GEOMETRY OPTIMIZED ------------------------------------------------------------------------------- FORCE title hallo HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED MNDO CALCULATION MOPAC 93.00 Mon Jul 17 17:28:27 1995 FINAL HEAT OF FORMATION = 25.29973 KCAL = 105.85409 KJ TOTAL ENERGY = -1035.93693 EV ELECTRONIC ENERGY = -4867.75888 EV POINT GROUP: Cs CORE-CORE REPULSION = 3831.82195 EV IONIZATION POTENTIAL = 9.64240 NO. OF FILLED LEVELS = 19 MOLECULAR WEIGHT = 94.156 SCF CALCULATIONS = 31 COMPUTATION TIME = 7.940 SECONDS ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.53348 * 1 3 C 1.57111 * 99.44442 * 2 1 4 C 1.57050 * 92.53551 * 52.37608 * 3 2 1 5 C 1.35805 * 107.32251 * -35.03688 * 1 2 3 6 C 1.56635 * 107.54241 * 104.57585 * 2 1 3 7 C 1.55893 * 103.19762 * -66.64172 * 6 2 1 8 H 1.08010 * 123.20763 * 145.34806 * 1 2 3 9 H 1.08010 * 129.50411 * -179.60338 * 5 1 2 10 H 1.10626 * 114.12981 * -65.57182 * 3 2 1 11 H 1.10574 * 114.92931 * 171.33261 * 3 2 1 12 H 1.09954 * 115.59368 * -125.91632 * 2 1 3 13 H 1.09953 * 116.73338 * -177.42640 * 4 3 2 14 H 1.10898 * 111.13697 * 173.36346 * 6 2 1 15 H 1.10807 * 112.25525 * 54.44514 * 6 2 1 16 H 1.10882 * 111.82048 * -119.58947 * 7 6 2 17 H 1.10786 * 112.31049 * 120.87677 * 7 6 2 INTERATOMIC DISTANCES C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.533476 0.000000 C 3 2.368677 1.571115 0.000000 C 4 2.330798 2.270060 1.570497 0.000000 C 5 1.358046 2.331520 2.369231 1.533416 0.000000 C 6 2.500592 1.566350 2.417323 2.446805 2.892316 0.000000 C 7 2.892664 2.449228 2.419819 1.566650 2.499167 1.558933 H 8 1.080098 2.309197 3.346756 3.395746 2.208095 3.273984 H 9 2.208415 3.396497 3.347308 2.309250 1.080100 3.868865 H 10 2.686993 2.261253 1.106258 2.261013 2.687987 3.442576 H 11 3.395780 2.270589 1.105744 2.268857 3.395719 2.705846 H 12 2.239932 1.099539 2.288134 3.326508 3.303989 2.257956 H 13 3.302959 3.326256 2.286697 1.099525 2.239693 3.443580 H 14 3.479914 2.221723 2.858891 3.214565 3.916320 1.108982 H 15 2.727556 2.235163 3.401342 3.231807 3.270441 1.108071 H 16 3.917133 3.218427 2.862938 2.221607 3.478311 2.223687 H 17 3.267448 3.231468 3.402439 2.235683 2.723224 2.229104 C 7 H 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ C 7 0.000000 H 8 3.869117 0.000000 H 9 3.271414 2.731702 0.000000 H 10 3.444778 3.497300 3.498560 0.000000 H 11 2.708440 4.354977 4.354589 1.769315 0.000000 H 12 3.446152 2.621040 4.328381 2.706184 2.740351 0.000000 H 13 2.258127 4.327238 2.621020 2.704877 2.737023 4.341668 H 14 2.223765 4.209385 4.920423 3.890225 2.720133 2.538357 H 15 2.228614 3.213402 4.108121 4.348047 3.799981 2.741503 H 16 1.108822 4.921263 4.205943 3.894076 2.725075 4.099723 H 17 1.107858 4.104430 3.207672 4.348597 3.802110 4.235104 H 13 H 14 H 15 H 16 H 17 ------------------------------------------------------------------ H 13 0.000000 H 14 4.094893 0.000000 H 15 4.235636 1.774238 0.000000 H 16 2.537386 2.383229 2.976785 0.000000 H 17 2.743663 2.978716 2.399225 1.774905 0.000000 MOLECULAR POINT GROUP : Cs EIGENVALUES -44.48536 -33.07688 -30.93168 -29.49379 -22.87238 -21.41905 -19.15155 -17.25789 -15.92293 -14.93371 -13.95992 -13.48411 -12.71801 -12.70346 -12.60031 -12.37190 -12.08012 -11.60555 -9.64240 1.01416 3.32711 3.40881 3.47593 3.96892 4.03499 4.21976 4.35630 4.63213 4.70496 4.86530 5.00699 5.08396 5.38701 5.46753 5.56241 5.57320 5.70313 6.41602 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.102873 4.1029 2 C -0.037411 4.0374 3 C -0.007027 4.0070 4 C -0.037641 4.0376 5 C -0.102954 4.1030 6 C -0.009528 4.0095 7 C -0.009389 4.0094 8 H 0.077008 0.9230 9 H 0.077118 0.9229 10 H 0.015884 0.9841 11 H 0.013332 0.9867 12 H 0.039921 0.9601 13 H 0.039732 0.9603 14 H 0.009841 0.9902 15 H 0.011902 0.9881 16 H 0.009878 0.9901 17 H 0.012206 0.9878 DIPOLE X Y Z TOTAL POINT-CHG. 0.023 0.019 -0.015 0.033 HYBRID -0.047 -0.031 0.020 0.060 SUM -0.024 -0.012 0.005 0.028 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5335 0.0000 0.0000 3 C 1.7913 1.5498 0.0000 4 C 0.8579 1.7755 1.2427 5 C -0.4044 1.0615 0.7443 6 C 2.0056 -0.3759 1.4454 7 C 1.5391 0.8416 2.3001 8 H -0.5915 -0.7434 -0.5138 9 H -1.4045 1.3921 0.9831 10 H 1.4536 2.0644 -0.9192 11 H 2.8456 1.8469 0.1511 12 H 2.0085 -0.5817 -0.8031 13 H 0.7164 2.8147 1.5727 14 H 3.1058 -0.5096 1.4847 15 H 1.5635 -1.3293 1.7967 16 H 2.3923 1.3509 2.7921 17 H 0.8430 0.5453 3.1094 ATOMIC ORBITAL ELECTRON POPULATIONS 1.23581 0.93072 0.95433 0.98201 1.22581 0.92684 0.94416 0.94060 1.23680 0.92308 0.92199 0.92516 1.22581 0.93340 0.93374 0.94470 1.23582 0.93032 0.95798 0.97883 1.22901 0.92743 0.92821 0.92489 1.22898 0.92884 0.92981 0.92176 0.92299 0.92288 0.98412 0.98667 0.96008 0.96027 0.99016 0.98810 0.99012 0.98779 GRADIENT NORM = 1.5448209 TIME FOR SCF CALCULATION = 0.18 TIME FOR DERIVATIVES = 0.19 MOLECULAR WEIGHT = 94.16 PRINCIPAL MOMENTS OF INERTIA IN CM(-1) A = 0.129609 B = 0.111689 C = 0.097923 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 215.979369 B = 250.631500 C = 285.863907 ORIENTATION OF MOLECULE IN FORCE CALCULATION NO. ATOM X Y Z 1 C -1.0726 -0.6924 -0.8346 2 C 0.4609 -0.6924 -0.8346 3 C 0.7187 0.8575 -0.8346 4 C -0.2147 1.0832 0.4081 5 C -1.4769 0.3692 -0.0903 6 C 0.9330 -1.0682 0.6108 7 C 0.4665 0.1493 1.4655 8 H -1.6641 -1.4358 -1.3484 9 H -2.4771 0.6997 0.1485 10 H 0.3810 1.3721 -1.7538 11 H 1.7730 1.1546 -0.6835 12 H 0.9359 -1.2741 -1.6377 13 H -0.3562 2.1224 0.7381 14 H 2.0332 -1.2019 0.6501 15 H 0.4909 -2.0216 0.9621 16 H 1.3198 0.6586 1.9575 17 H -0.2296 -0.1471 2.2748 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 36.85 SECONDS FOR POINT-GROUP Cs THERE ARE 2 UNIQUE SYMMETRY FUNCTIONS. STEP: 1 TIME = 0.55 SECS, INTEGRAL = 0.55 TIME LEFT: 3591.45 STEP: 2 TIME = 0.58 SECS, INTEGRAL = 1.13 TIME LEFT: 3590.87 STEP: 3 TIME = 0.58 SECS, INTEGRAL = 1.71 TIME LEFT: 3590.29 STEP: 4 TIME = 0.57 SECS, INTEGRAL = 2.29 TIME LEFT: 3589.72 STEP: 5 TIME = 0.56 SECS, INTEGRAL = 2.85 TIME LEFT: 3589.15 STEP: 6 TIME = 0.57 SECS, INTEGRAL = 3.42 TIME LEFT: 3588.59 STEP: 7 TIME = 0.56 SECS, INTEGRAL = 3.98 TIME LEFT: 3588.02 STEP: 8 TIME = 0.56 SECS, INTEGRAL = 4.54 TIME LEFT: 3587.46 STEP: 9 TIME = 0.57 SECS, INTEGRAL = 5.11 TIME LEFT: 3586.89 STEP: 10 INTEGRAL = 5.11 TIME LEFT: 3586.89 STEP: 11 INTEGRAL = 5.11 TIME LEFT: 3586.89 STEP: 12 INTEGRAL = 5.11 TIME LEFT: 3586.89 STEP: 13 INTEGRAL = 5.11 TIME LEFT: 3586.89 STEP: 14 INTEGRAL = 5.11 TIME LEFT: 3586.89 STEP: 15 INTEGRAL = 5.11 TIME LEFT: 3586.89 STEP: 16 TIME = 0.56 SECS, INTEGRAL = 5.68 TIME LEFT: 3586.33 STEP: 17 TIME = 0.56 SECS, INTEGRAL = 6.24 TIME LEFT: 3585.76 STEP: 18 TIME = 0.56 SECS, INTEGRAL = 6.80 TIME LEFT: 3585.20 STEP: 19 INTEGRAL = 6.80 TIME LEFT: 3585.20 STEP: 20 INTEGRAL = 6.80 TIME LEFT: 3585.20 STEP: 21 INTEGRAL = 6.80 TIME LEFT: 3585.20 STEP: 22 TIME = 0.53 SECS, INTEGRAL = 7.34 TIME LEFT: 3584.67 STEP: 23 TIME = 0.57 SECS, INTEGRAL = 7.90 TIME LEFT: 3584.10 STEP: 24 TIME = 0.55 SECS, INTEGRAL = 8.45 TIME LEFT: 3583.55 STEP: 25 INTEGRAL = 8.45 TIME LEFT: 3583.55 STEP: 26 INTEGRAL = 8.45 TIME LEFT: 3583.55 STEP: 27 INTEGRAL = 8.45 TIME LEFT: 3583.55 STEP: 28 TIME = 0.55 SECS, INTEGRAL = 9.00 TIME LEFT: 3583.00 STEP: 29 TIME = 0.54 SECS, INTEGRAL = 9.54 TIME LEFT: 3582.46 STEP: 30 TIME = 0.54 SECS, INTEGRAL = 10.08 TIME LEFT: 3581.93 STEP: 31 TIME = 0.53 SECS, INTEGRAL = 10.60 TIME LEFT: 3581.40 STEP: 32 TIME = 0.53 SECS, INTEGRAL = 11.13 TIME LEFT: 3580.88 STEP: 33 TIME = 0.54 SECS, INTEGRAL = 11.67 TIME LEFT: 3580.34 STEP: 34 TIME = 0.53 SECS, INTEGRAL = 12.20 TIME LEFT: 3579.81 STEP: 35 TIME = 0.54 SECS, INTEGRAL = 12.74 TIME LEFT: 3579.27 STEP: 36 TIME = 0.54 SECS, INTEGRAL = 13.28 TIME LEFT: 3578.73 STEP: 37 INTEGRAL = 13.28 TIME LEFT: 3578.73 STEP: 38 INTEGRAL = 13.28 TIME LEFT: 3578.73 STEP: 39 INTEGRAL = 13.28 TIME LEFT: 3578.73 STEP: 40 TIME = 0.53 SECS, INTEGRAL = 13.81 TIME LEFT: 3578.20 STEP: 41 TIME = 0.53 SECS, INTEGRAL = 14.34 TIME LEFT: 3577.67 STEP: 42 TIME = 0.53 SECS, INTEGRAL = 14.87 TIME LEFT: 3577.14 STEP: 43 TIME = 0.53 SECS, INTEGRAL = 15.39 TIME LEFT: 3576.61 STEP: 44 TIME = 0.53 SECS, INTEGRAL = 15.92 TIME LEFT: 3576.08 STEP: 45 TIME = 0.54 SECS, INTEGRAL = 16.46 TIME LEFT: 3575.54 STEP: 46 INTEGRAL = 16.46 TIME LEFT: 3575.54 STEP: 47 INTEGRAL = 16.46 TIME LEFT: 3575.54 STEP: 48 INTEGRAL = 16.46 TIME LEFT: 3575.54 STEP: 49 INTEGRAL = 16.46 TIME LEFT: 3575.54 STEP: 50 INTEGRAL = 16.46 TIME LEFT: 3575.54 STEP: 51 INTEGRAL = 16.46 TIME LEFT: 3575.54 FORCE MATRIX IN MILLIDYNES/ANGSTROM C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 8.923946 C 2 2.093058 7.817711 C 3 0.423445 1.761023 7.751279 C 4 0.534080 0.490206 1.767237 7.817711 C 5 4.548923 0.533404 0.423219 2.093058 8.923946 C 6 0.339256 1.781823 0.385554 0.386515 0.065665 7.710931 C 7 0.065610 0.385682 0.384315 1.781800 0.339204 1.897738 H 8 3.032159 0.244495 0.018393 0.063276 0.297247 0.011625 H 9 0.297107 0.063296 0.018396 0.244493 3.032268 0.006615 H 10 0.024338 0.256259 2.666820 0.256271 0.024264 0.024518 H 11 0.024621 0.249280 2.670449 0.249631 0.024652 0.022517 H 12 0.270905 2.755246 0.241662 0.024997 0.026308 0.260382 H 13 0.026377 0.025004 0.242335 2.755285 0.270930 0.023459 H 14 0.025565 0.282343 0.013906 0.015556 0.001952 2.630097 H 15 0.017329 0.272416 0.024576 0.014447 0.005450 2.642677 H 16 0.001961 0.015641 0.013682 0.282252 0.025561 0.275697 H 17 0.005459 0.014438 0.024569 0.272412 0.017372 0.272937 C 7 H 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ C 7 7.710931 H 8 0.006593 3.359727 H 9 0.011620 0.014964 3.359727 H 10 0.024513 0.000858 0.000845 3.082349 H 11 0.022430 0.003103 0.003115 0.303087 3.084040 H 12 0.023419 0.002766 0.005015 0.003270 0.003155 3.156929 H 13 0.260353 0.005040 0.002773 0.003312 0.003165 0.003829 H 14 0.275724 0.002186 0.001573 0.000834 0.006788 0.005719 H 15 0.273048 0.001787 0.000677 0.004501 0.000834 0.004874 H 16 2.630192 0.001580 0.002215 0.000844 0.006720 0.002502 H 17 2.642776 0.000686 0.001785 0.004486 0.000830 0.002149 H 13 H 14 H 15 H 16 H 17 ------------------------------------------------------------------ H 13 3.156929 H 14 0.002471 3.051643 H 15 0.002164 0.301479 3.061127 H 16 0.005705 0.008545 0.017572 3.051643 H 17 0.004848 0.017663 0.007759 0.301479 3.061127 HEAT OF FORMATION = 25.299735 KCALS/MOLE ZERO POINT ENERGY 101.470 KCAL/MOL THE LAST 6 VIBRATIONS ARE THE TRANSLATION AND ROTATION MODES THE FIRST THREE OF THESE BEING TRANSLATIONS IN X, Y, AND Z, RESPECTIVELY NORMAL COORDINATE ANALYSIS Root No. 1 2 3 4 5 6 7 8 1 A" 1 A' 2 A" 2 A' 3 A" 3 A' 4 A" 4 A' 284.9 415.5 462.4 480.1 625.1 762.0 787.3 857.6 1 0.0178 -0.0336 -0.0151 0.0357 0.0338 0.0728 0.0468 -0.0129 2 0.0009 0.0331 0.0542 0.0222 0.0872 0.0128 0.0598 -0.0201 3 -0.0531 -0.0654 -0.0892 -0.0166 0.0209 0.0083 0.0498 0.0231 4 0.0141 -0.0323 -0.0159 0.0366 0.0541 0.0364 0.0648 0.0017 5 0.0157 -0.0389 -0.0222 -0.0050 -0.0108 -0.1019 0.0052 -0.0017 6 -0.0053 0.0365 -0.0167 0.0282 0.0577 -0.0702 -0.0748 -0.0017 7 -0.0074 -0.0277 0.0159 -0.0981 0.0026 -0.0744 0.0249 -0.0086 8 0.0192 -0.0358 -0.0415 0.0182 -0.0067 -0.0830 -0.0648 -0.0066 9 0.0135 0.0359 -0.0292 -0.0796 -0.0047 0.0775 -0.0455 0.0047 10 -0.0172 -0.0327 0.0289 0.0369 -0.0582 -0.0410 -0.0310 0.0000 11 -0.0077 -0.0380 -0.0117 -0.0059 0.0217 0.0995 -0.0933 0.0026 12 0.0109 0.0374 -0.0071 0.0276 -0.0500 0.0713 0.0129 0.0014 13 0.0024 -0.0336 0.0163 0.0342 -0.0754 0.0684 -0.0828 -0.0124 14 -0.0536 0.0329 -0.0575 0.0260 0.0212 0.0242 0.0338 -0.0214 15 0.0161 -0.0654 0.0870 -0.0140 0.0551 0.0163 0.0160 0.0222 16 -0.0849 0.0681 0.0029 -0.0097 0.0518 -0.0195 -0.0165 0.0414 17 -0.0289 0.0146 0.0517 -0.0235 -0.0792 0.0087 0.0618 0.0210 18 0.0206 0.0186 0.0155 0.0393 0.0218 -0.0616 -0.0250 -0.0160 19 0.0764 0.0688 -0.0316 -0.0061 -0.0126 -0.0321 -0.0071 0.0386 20 0.0511 0.0126 0.0233 -0.0330 -0.0229 0.0417 -0.0001 0.0284 21 -0.0050 0.0174 0.0371 0.0326 -0.0935 -0.0385 0.0683 -0.0108 22 0.0349 -0.0349 -0.0373 0.0347 0.0680 -0.0149 0.0778 -0.0090 23 0.0250 0.1142 0.1754 0.0631 0.1305 0.0635 -0.0098 0.1193 24 -0.1073 -0.1815 -0.2384 -0.0736 -0.0850 0.0319 0.1089 -0.1830 25 -0.0051 -0.0349 0.0268 0.0338 -0.0889 0.0280 -0.0950 -0.0117 26 -0.1028 0.1138 -0.1484 0.0653 -0.0760 -0.0481 0.0547 0.1263 27 0.0528 -0.1815 0.2576 -0.0721 0.1230 -0.0465 -0.0773 -0.1780 28 -0.0087 -0.0223 0.0121 -0.3196 0.0415 -0.0829 0.0113 0.0330 29 0.0225 -0.0331 -0.0318 -0.0808 -0.1076 -0.0849 -0.0294 0.0116 30 0.0158 0.0353 -0.0224 -0.0598 -0.0756 0.0756 -0.0206 0.0016 31 -0.0122 -0.0277 0.0243 -0.1127 -0.0300 -0.0729 0.0106 -0.0043 32 0.0317 -0.0334 -0.0635 0.1517 0.0781 -0.0734 -0.0277 -0.0335 33 0.0222 0.0326 -0.0447 -0.2774 0.0550 0.0646 -0.0195 0.0453 34 0.0595 -0.0348 -0.0055 0.0710 0.0211 0.0472 0.0081 -0.0328 35 0.0306 -0.0521 -0.0741 -0.0152 -0.0183 -0.0597 -0.0652 0.0090 36 0.0114 0.0429 0.0275 0.0558 0.0422 -0.0898 -0.0543 -0.0296 37 -0.0669 -0.0389 0.0302 0.0692 -0.0225 -0.0188 0.0417 -0.0324 38 -0.0115 -0.0418 0.0099 -0.0112 0.0223 0.1120 -0.0646 0.0080 39 0.0020 0.0505 -0.0726 0.0585 -0.0394 0.0308 -0.0368 -0.0303 40 -0.1105 0.0813 0.0151 -0.0157 0.0474 -0.0154 -0.0303 -0.0099 41 -0.2133 0.0822 0.1318 -0.0551 -0.0901 0.0431 -0.0042 -0.2839 42 0.0618 -0.0676 -0.0098 0.0786 0.0735 -0.0218 0.0719 0.0407 43 -0.2583 0.1519 0.0753 -0.0515 0.0333 -0.0027 -0.1158 -0.2460 44 0.0498 0.0004 0.0280 -0.0180 -0.0709 0.0206 0.0707 0.1501 45 0.0208 0.0794 0.0372 0.0063 0.0204 -0.0077 -0.1138 0.0086 46 0.1702 0.0829 -0.0708 -0.0130 -0.0209 0.0004 0.0032 -0.1277 47 0.0581 0.0778 0.0135 -0.0625 0.0209 0.0020 0.0749 0.0226 48 -0.1709 -0.0705 0.1117 0.0734 -0.1219 -0.0507 -0.0223 0.2560 49 0.1817 0.1509 -0.0870 -0.0487 -0.0009 0.0049 0.0993 -0.1286 50 0.1496 0.0027 0.0028 -0.0255 -0.0137 0.0008 -0.0278 -0.1555 51 0.1193 0.0813 -0.0156 0.0010 -0.0798 -0.0216 0.1440 -0.2060 Root No. 9 10 11 12 13 14 15 16 5 A' 5 A" 6 A" 6 A' 7 A" 7 A' 8 A" 8 A' 882.4 979.9 1002.4 1010.7 1014.8 1021.5 1038.7 1080.7 1 0.0125 0.0411 -0.0430 -0.0365 0.0232 -0.0200 -0.0207 -0.0297 2 -0.0331 0.0037 0.0064 -0.0088 0.0558 -0.0093 0.0114 -0.0161 3 0.0577 0.0091 -0.0312 -0.0057 -0.0501 -0.0069 -0.0523 -0.0096 4 0.0010 -0.0223 0.0260 0.0163 -0.0030 0.0144 -0.0149 0.0239 5 0.0039 0.0194 -0.0183 0.0113 -0.0102 0.0386 0.0510 0.0064 6 0.0061 0.0466 -0.0103 0.0226 -0.0189 -0.0203 0.0439 0.0231 7 0.0245 0.0077 -0.0047 0.0805 -0.0036 -0.0606 0.0155 -0.0261 8 0.0205 -0.0201 0.0122 -0.0317 0.0094 -0.0422 -0.0404 -0.0229 9 -0.0157 -0.0141 0.0086 0.0893 0.0066 0.0270 -0.0284 0.0184 10 0.0046 -0.0061 -0.0094 0.0262 0.0134 0.0232 -0.0261 0.0302 11 -0.0056 0.0546 -0.0250 -0.0142 -0.0170 0.0156 0.0557 -0.0100 12 -0.0006 0.0053 -0.0201 0.0047 -0.0002 -0.0364 0.0310 0.0117 13 0.0137 -0.0384 0.0425 -0.0359 -0.0287 -0.0231 0.0288 -0.0351 14 -0.0363 -0.0106 -0.0052 -0.0102 -0.0415 -0.0015 -0.0325 -0.0021 15 0.0555 -0.0140 0.0320 -0.0067 0.0601 -0.0014 0.0374 0.0002 16 -0.0385 -0.0513 -0.0079 -0.0053 -0.0188 0.0317 0.0320 -0.0185 17 -0.0044 0.0102 0.0097 0.0057 -0.0282 -0.0469 0.0084 0.0753 18 -0.0172 -0.0437 -0.0100 -0.0423 0.0249 0.0103 -0.0093 -0.0047 19 -0.0393 0.0517 0.0053 -0.0155 0.0204 0.0074 -0.0271 0.0186 20 -0.0023 -0.0112 -0.0028 0.0324 0.0239 0.0162 -0.0212 -0.0212 21 -0.0157 0.0430 0.0149 -0.0235 -0.0278 0.0547 0.0004 -0.0725 22 0.0176 0.1726 -0.1593 0.0284 0.0480 0.0184 0.0080 0.0464 23 0.2286 -0.0514 -0.0261 -0.0494 -0.1857 -0.0106 -0.1351 -0.0608 24 -0.3257 -0.0645 0.1530 -0.0202 0.2671 -0.0477 0.1310 -0.0305 25 0.0144 -0.0962 0.0926 -0.0064 -0.0402 -0.0056 0.0136 -0.0005 26 0.2371 -0.1473 0.1999 0.0414 0.1656 0.0517 0.0789 0.0611 27 -0.3198 -0.0751 -0.0309 0.0438 -0.2813 -0.0039 -0.1705 0.0553 28 0.0246 0.0839 0.1165 -0.3690 -0.0497 0.0244 0.0441 0.0350 29 0.0195 -0.2182 -0.3032 -0.2267 0.1293 -0.0018 -0.1149 0.0032 30 -0.0144 -0.1533 -0.2130 0.1209 0.0909 0.0160 -0.0807 0.0148 31 0.0238 -0.0152 -0.1562 0.0446 0.0198 -0.0497 0.0650 -0.0175 32 0.0194 0.0396 0.4065 0.2401 -0.0514 -0.0891 -0.1692 -0.0607 33 -0.0146 0.0279 0.2856 -0.3175 -0.0361 0.0997 -0.1189 0.0769 34 -0.0205 -0.0213 0.0584 -0.0074 0.0215 0.0899 0.0115 0.1985 35 0.0081 -0.0270 -0.0081 0.0949 -0.0179 0.2899 0.0467 -0.0465 36 -0.0104 0.0723 0.0049 -0.0539 0.0028 -0.1578 0.0558 0.1662 37 -0.0164 0.0064 -0.0457 0.0207 -0.0102 0.1576 -0.0496 0.1958 38 -0.0024 0.0660 -0.0250 0.0219 -0.0115 0.1137 0.0526 -0.0392 39 -0.0179 -0.0449 -0.0281 -0.1050 -0.0235 -0.2815 0.0140 0.1715 40 -0.0102 -0.0299 -0.0055 -0.0061 0.0009 0.0327 0.0136 -0.0159 41 0.1709 0.0552 0.0216 -0.0002 0.0616 0.0026 -0.0688 0.1201 42 -0.0133 -0.2606 -0.0015 -0.0385 -0.1009 0.0992 0.1173 0.2031 43 0.1151 0.0585 -0.0058 -0.0219 0.1002 0.0505 -0.0681 -0.0503 44 -0.0819 -0.0259 0.0075 0.0164 -0.0208 -0.1059 -0.0187 0.0394 45 -0.0516 -0.0093 -0.0125 -0.0344 0.1737 -0.1435 -0.1932 -0.1297 46 0.0673 0.0844 -0.0051 -0.0177 0.0036 0.0606 -0.0176 0.1101 47 -0.0307 -0.1970 0.0061 0.0300 -0.0733 -0.0702 0.0791 -0.2077 48 -0.1550 0.1610 0.0209 -0.0172 0.0926 0.0481 -0.1101 -0.0271 49 0.0391 -0.0328 0.0054 -0.0215 -0.1296 -0.0554 0.1282 -0.0654 50 0.1161 -0.0410 -0.0063 0.0155 0.0972 0.1696 -0.1375 0.0787 51 0.0874 -0.0378 0.0133 -0.0350 -0.1200 0.0501 0.0834 -0.1020 Root No. 17 18 19 20 21 22 23 24 9 A' 9 A" 10 A" 10 A' 11 A" 11 A' 12 A' 12 A" 1096.7 1108.4 1127.1 1135.9 1160.6 1182.3 1199.9 1242.8 1 -0.0208 0.0052 0.0142 0.0266 0.0067 -0.0057 -0.0540 0.0290 2 0.0026 0.0056 0.0012 0.0161 -0.0006 -0.0039 -0.0323 0.0256 3 -0.0027 -0.0119 -0.0138 -0.0005 0.0017 -0.0021 -0.0146 -0.0071 4 0.0108 -0.0019 -0.0337 -0.0171 -0.0151 0.0019 0.0436 -0.0206 5 -0.0268 -0.0333 0.0038 0.0131 0.0003 -0.0046 -0.0407 -0.1048 6 -0.0274 0.0245 -0.0124 0.0381 -0.0124 -0.0414 -0.0444 0.0364 7 0.0343 -0.0148 -0.0023 -0.0294 -0.0009 0.0052 0.0223 -0.0254 8 0.0216 0.0387 0.0058 -0.0149 0.0024 -0.0021 0.0284 0.0662 9 -0.0121 0.0272 0.0040 0.0052 0.0017 0.0058 -0.0285 0.0465 10 -0.0126 0.0091 0.0299 0.0045 0.0163 -0.0142 0.0023 0.0540 11 0.0344 0.0146 0.0060 -0.0435 -0.0034 0.0374 0.0675 0.0179 12 0.0155 -0.0376 0.0193 -0.0016 0.0102 -0.0120 0.0314 -0.0974 13 -0.0167 -0.0030 -0.0077 0.0291 -0.0057 -0.0072 -0.0642 -0.0334 14 -0.0079 -0.0114 -0.0183 0.0092 -0.0019 0.0000 -0.0055 -0.0141 15 -0.0101 0.0078 0.0019 -0.0053 -0.0034 0.0006 0.0041 0.0152 16 0.0305 0.0054 0.0393 0.0072 -0.0540 -0.0119 0.0153 -0.0018 17 -0.0167 0.0154 0.0102 -0.0124 -0.0339 0.0290 -0.0514 0.0320 18 0.0052 -0.0281 0.0127 -0.0357 0.0217 0.0486 -0.0155 -0.0367 19 0.0190 -0.0025 -0.0411 -0.0117 0.0530 0.0198 -0.0165 -0.0014 20 0.0135 -0.0233 -0.0053 0.0366 0.0364 -0.0535 0.0318 -0.0236 21 0.0264 0.0226 -0.0093 -0.0011 -0.0199 -0.0094 0.0428 0.0426 22 -0.1279 0.0158 0.1428 0.2962 0.0711 0.1845 0.1614 0.0252 23 0.0497 -0.0309 -0.0884 -0.1502 -0.0320 -0.0963 -0.1372 -0.0092 24 0.0478 0.0273 -0.0344 -0.0643 -0.0282 -0.0866 -0.1133 0.0419 25 -0.0659 -0.0074 -0.0644 0.1514 -0.0341 0.0777 0.0309 -0.0301 26 -0.1115 0.0093 -0.1158 0.2264 -0.0645 0.1817 0.2030 0.0221 27 -0.0656 -0.0426 -0.1088 0.2004 -0.0395 0.1086 0.1255 -0.0329 28 -0.0221 -0.0793 0.0285 0.0126 0.0082 -0.0240 0.0529 0.0284 29 -0.0036 0.2065 -0.0745 0.0030 -0.0213 -0.0135 0.0409 -0.0739 30 -0.0071 0.1451 -0.0523 0.0028 -0.0150 0.0061 -0.0297 -0.0519 31 0.0274 -0.0377 -0.0502 -0.0252 -0.0228 0.0019 0.0238 0.0477 32 0.0587 0.0983 0.1304 -0.0505 0.0593 0.0201 0.0242 -0.1242 33 -0.0687 0.0691 0.0915 0.0583 0.0416 -0.0277 -0.0219 -0.0872 34 -0.1608 -0.0670 -0.3166 -0.2019 -0.1127 -0.1449 0.1667 0.0483 35 -0.1552 -0.3263 -0.0417 -0.1057 -0.0032 0.0308 -0.1129 0.1979 36 -0.0335 0.1992 -0.1472 0.0098 -0.0665 -0.1497 0.0812 -0.1402 37 -0.2154 0.1422 0.3275 -0.2121 0.1158 -0.1536 0.1110 -0.0862 38 -0.0126 0.1306 0.0131 -0.0799 -0.0049 0.0536 0.0334 -0.0994 39 0.0665 -0.3367 0.1271 0.0281 0.0608 -0.1338 0.1837 0.2094 40 0.0247 -0.0032 0.0180 0.0030 -0.0250 -0.0076 0.0158 -0.0092 41 0.0233 -0.0386 -0.0919 -0.0248 0.2248 0.0863 -0.0681 0.0136 42 0.2509 0.0148 0.0434 -0.0251 0.2387 0.1781 -0.0806 0.0707 43 -0.0004 -0.0499 -0.0704 -0.0185 0.1014 0.0062 0.0531 -0.0714 44 -0.0797 -0.0140 0.0868 -0.0534 -0.1731 0.0788 -0.0434 0.0405 45 -0.2041 -0.1592 0.0930 -0.1796 -0.1833 0.2105 0.0461 -0.0788 46 0.1138 0.0157 0.0141 -0.0175 -0.1633 0.0928 -0.0452 -0.0221 47 -0.2083 0.0057 0.0087 0.0283 0.2652 -0.1748 0.0913 0.0678 48 0.0881 -0.0378 -0.1020 0.0123 0.1055 -0.0054 0.0312 -0.0135 49 -0.1047 0.0997 -0.0133 -0.0993 0.0582 0.1112 0.0386 0.0655 50 0.1921 -0.1160 0.1316 0.1566 -0.2422 -0.1944 -0.0048 -0.0252 51 -0.0132 0.0678 0.0604 -0.0319 -0.1085 0.0185 0.0731 0.0896 Root No. 25 26 27 28 29 30 31 32 13 A' 13 A" 14 A" 14 A' 15 A" 15 A' 16 A" 17 A" 1269.8 1308.0 1330.3 1345.2 1373.9 1388.4 1406.0 1477.7 1 0.0104 0.0363 0.0314 -0.0394 -0.0652 0.0274 -0.0598 0.0041 2 -0.0065 -0.0172 -0.0045 0.0019 0.0014 0.0057 0.0064 0.0002 3 0.0101 -0.0203 0.0074 0.0012 -0.0016 0.0093 0.0049 -0.0008 4 -0.0172 0.0543 -0.0258 0.0942 0.0622 -0.0596 0.0472 -0.0022 5 0.0558 0.0149 0.0198 0.0655 0.0064 0.0479 -0.0173 -0.0006 6 -0.0751 0.0353 -0.0505 0.0131 0.0231 -0.0228 -0.0194 0.0017 7 -0.0070 -0.0036 -0.0275 -0.0523 -0.0059 0.0023 -0.0163 0.0014 8 -0.0389 0.0094 0.0716 -0.0335 0.0154 -0.0142 0.0424 -0.0036 9 0.0515 0.0066 0.0503 0.0191 0.0108 0.0216 0.0298 -0.0025 10 -0.0127 -0.0631 0.0285 0.1123 -0.0616 -0.0340 -0.0242 0.0015 11 0.0440 0.0081 -0.0268 0.0186 -0.0079 -0.0189 -0.0425 0.0024 12 -0.0833 -0.0192 0.0456 -0.0198 -0.0241 -0.0697 -0.0226 -0.0004 13 0.0088 -0.0150 -0.0261 -0.0310 0.0533 0.0281 0.0444 -0.0032 14 -0.0024 -0.0382 -0.0094 -0.0199 0.0295 0.0035 0.0336 -0.0026 15 0.0130 -0.0186 -0.0171 -0.0141 0.0233 0.0078 0.0232 -0.0008 16 0.0028 -0.0209 0.0103 -0.0148 -0.0193 0.0217 -0.0028 -0.0269 17 0.0188 0.0036 -0.0134 -0.0186 -0.0099 -0.0482 0.0129 0.0419 18 0.0751 0.0005 0.0008 -0.0254 -0.0671 -0.0508 0.0557 -0.0253 19 0.0358 0.0153 -0.0024 -0.0292 0.0425 -0.0215 -0.0220 0.0108 20 -0.0671 0.0110 -0.0071 0.0188 -0.0506 0.0642 0.0518 0.0001 21 0.0148 0.0098 -0.0151 0.0009 0.0246 0.0282 -0.0102 0.0548 22 0.0139 -0.2553 -0.0549 -0.1066 0.0994 0.0159 0.1233 -0.0069 23 0.0290 0.1301 0.0492 0.0430 -0.0843 0.0256 -0.0879 0.0056 24 -0.0445 0.0978 0.0234 0.0213 -0.0567 -0.0035 -0.0623 0.0039 25 0.0103 0.1163 0.0143 -0.0603 -0.0234 0.0239 -0.0394 0.0018 26 0.0382 0.2317 0.0565 -0.0776 -0.1134 0.0047 -0.1303 0.0078 27 -0.0380 0.1564 0.0509 -0.0634 -0.0823 -0.0182 -0.0910 0.0055 28 -0.1083 0.0044 0.1157 0.0066 0.0049 -0.0783 0.0357 -0.0027 29 -0.0790 -0.0114 -0.3011 -0.0071 -0.0126 -0.0480 -0.0928 0.0070 30 0.0532 -0.0080 -0.2115 0.0138 -0.0088 0.0255 -0.0652 0.0049 31 -0.0134 0.0468 0.0807 -0.0386 0.0434 -0.0036 0.0500 -0.0049 32 0.0155 -0.1218 -0.2099 -0.0867 -0.1128 0.0021 -0.1300 0.0127 33 -0.0293 -0.0855 -0.1475 0.1023 -0.0792 -0.0049 -0.0913 0.0089 34 0.0172 -0.2597 0.0383 -0.1843 -0.0642 0.1028 -0.0397 -0.0034 35 -0.1695 -0.0359 -0.1669 -0.1587 -0.0551 -0.0824 -0.0343 0.0074 36 0.1128 -0.1161 0.1260 0.0109 -0.0072 0.1650 -0.0517 -0.0055 37 -0.0282 0.2680 0.0053 -0.2219 0.0808 0.0998 0.0656 0.0011 38 -0.0515 0.0144 0.0534 -0.0610 0.0118 -0.0752 -0.0332 -0.0016 39 0.1958 0.1010 -0.2057 0.0797 -0.0232 0.1702 0.0043 0.0096 40 0.0022 -0.0120 0.0074 -0.0043 -0.0061 0.0138 -0.0055 -0.0638 41 -0.0547 0.0179 0.0086 0.0330 0.1184 0.0046 -0.0968 -0.3413 42 -0.1691 -0.0882 0.0879 -0.0310 0.1400 0.2358 -0.1852 0.1609 43 0.0014 0.0191 0.0068 0.0372 -0.0074 0.0469 0.0476 0.3573 44 -0.0534 -0.0229 0.0155 0.0290 0.0859 0.0287 -0.0861 -0.1173 45 -0.1294 -0.0244 0.0710 0.1556 0.2084 0.1823 -0.1521 0.0789 46 -0.0795 0.0305 -0.0390 0.0018 -0.0965 0.0909 0.1107 0.1592 47 0.1578 -0.0659 0.0737 0.0172 0.1486 -0.1964 -0.1771 0.0930 48 -0.0198 0.0545 -0.0302 -0.0420 0.0475 0.0947 -0.0072 -0.3353 49 -0.0665 0.0031 -0.0361 0.0953 -0.1028 0.1118 0.0513 -0.2641 50 0.1231 -0.0349 0.0610 -0.1223 0.2006 -0.1405 -0.1713 -0.1254 51 -0.0054 -0.0161 -0.0172 0.0494 -0.0071 0.0635 -0.0287 -0.2494 Root No. 33 34 35 36 37 38 39 40 16 A' 17 A' 18 A' 18 A" 19 A' 20 A' 19 A" 21 A' 1487.4 1514.0 1718.8 3247.2 3264.1 3271.0 3319.4 3319.7 1 0.0002 -0.0024 -0.0899 -0.0003 -0.0002 -0.0004 -0.0001 -0.0002 2 -0.0014 -0.0019 0.1860 0.0001 0.0001 -0.0003 0.0000 0.0001 3 0.0003 -0.0022 0.1308 -0.0001 -0.0002 0.0000 0.0000 0.0001 4 -0.0031 0.0012 0.0021 0.0006 0.0002 0.0014 0.0000 -0.0005 5 0.0025 -0.0070 -0.0168 0.0009 0.0011 -0.0001 0.0000 0.0005 6 -0.0047 -0.0022 -0.0148 0.0006 0.0005 0.0010 0.0026 0.0030 7 -0.0055 0.0436 -0.0028 0.0001 -0.0139 0.0552 -0.0001 -0.0006 8 -0.0063 0.0490 0.0001 -0.0002 0.0018 -0.0090 0.0002 -0.0004 9 0.0060 -0.0460 -0.0015 -0.0001 -0.0103 0.0429 0.0001 0.0002 10 -0.0029 -0.0030 -0.0112 -0.0011 0.0009 0.0014 -0.0009 0.0008 11 0.0021 0.0040 0.0173 0.0004 -0.0005 -0.0002 0.0023 -0.0029 12 -0.0051 0.0055 0.0092 0.0003 -0.0007 0.0009 -0.0010 0.0006 13 -0.0004 -0.0035 0.0564 0.0002 -0.0002 -0.0004 0.0001 -0.0001 14 0.0002 0.0012 -0.1949 0.0001 0.0000 -0.0001 0.0001 -0.0002 15 0.0014 0.0000 -0.1367 0.0002 -0.0003 0.0001 0.0000 -0.0001 16 0.0267 0.0058 0.0006 0.0435 0.0402 0.0123 0.0161 0.0149 17 -0.0470 -0.0078 0.0016 0.0215 0.0197 0.0064 -0.0312 -0.0292 18 0.0086 0.0055 0.0052 -0.0083 -0.0073 -0.0025 0.0096 0.0121 19 0.0028 0.0029 0.0029 -0.0430 0.0398 0.0122 -0.0018 0.0026 20 0.0154 -0.0003 -0.0045 -0.0228 0.0208 0.0065 -0.0062 0.0030 21 0.0525 0.0108 0.0009 0.0074 -0.0065 -0.0024 -0.0358 0.0347 22 0.0016 0.0005 0.1417 -0.0002 0.0000 -0.0014 0.0000 -0.0002 23 -0.0011 -0.0044 0.0773 0.0000 0.0004 -0.0013 -0.0001 -0.0003 24 -0.0022 -0.0033 0.0547 -0.0001 0.0001 -0.0009 0.0000 -0.0002 25 0.0001 -0.0027 0.1703 0.0002 0.0002 -0.0021 0.0001 -0.0003 26 0.0029 0.0040 0.0024 0.0000 -0.0001 0.0004 0.0000 0.0001 27 0.0006 0.0027 0.0021 0.0001 -0.0003 0.0002 -0.0001 0.0002 28 0.0870 -0.5240 -0.0043 0.0000 0.0372 -0.1532 -0.0001 -0.0034 29 0.0389 -0.2270 -0.0004 0.0000 -0.0663 0.2690 0.0002 0.0046 30 -0.0077 0.0364 -0.0017 0.0000 0.1147 -0.4668 0.0002 -0.0083 31 -0.0059 0.0464 -0.0040 0.0001 0.1336 -0.5220 0.0000 0.0118 32 0.0524 -0.3183 -0.0037 -0.0003 0.0399 -0.1589 -0.0001 0.0031 33 -0.0778 0.4784 0.0034 -0.0002 0.0163 -0.0593 -0.0001 0.0020 34 0.0117 0.0073 0.1011 0.0051 0.0059 0.0016 0.0092 0.0154 35 -0.0125 0.0088 0.0284 -0.0053 -0.0066 -0.0014 -0.0115 -0.0190 36 0.0142 -0.0103 0.0237 -0.0069 -0.0087 -0.0011 -0.0142 -0.0253 37 0.0084 0.0067 0.1037 0.0006 -0.0011 0.0003 0.0025 -0.0046 38 -0.0040 0.0103 0.0208 -0.0094 0.0117 0.0020 -0.0190 0.0330 39 0.0202 -0.0092 0.0185 -0.0034 0.0041 0.0012 -0.0072 0.0113 40 0.0606 0.0138 0.0012 -0.4068 -0.3670 -0.1133 -0.3818 -0.3719 41 0.3397 0.0697 0.0008 0.0597 0.0564 0.0178 0.0330 0.0320 42 -0.0928 -0.0284 -0.0075 -0.0201 -0.0160 -0.0054 -0.0094 -0.0082 43 -0.3349 -0.0670 -0.0030 -0.1399 -0.1218 -0.0369 0.1781 0.1771 44 0.1293 0.0234 -0.0009 -0.3298 -0.2938 -0.0888 0.3521 0.3506 45 -0.0206 -0.0123 -0.0052 0.1230 0.1069 0.0321 -0.1305 -0.1288 46 0.1782 0.0347 -0.0013 0.3122 -0.2798 -0.0864 0.3008 -0.2926 47 0.0336 0.0155 0.0069 0.1864 -0.1704 -0.0523 0.1780 -0.1741 48 -0.3079 -0.0664 -0.0032 0.1929 -0.1754 -0.0546 0.1577 -0.1529 49 -0.2208 -0.0480 -0.0047 0.2287 -0.2023 -0.0613 -0.2681 0.2669 50 -0.1675 -0.0260 0.0031 0.0987 -0.0843 -0.0253 -0.1182 0.1164 51 -0.2291 -0.0470 -0.0023 -0.2854 0.2541 0.0767 0.2949 -0.2931 Root No. 41 42 43 44 45 22 A' 20 A" 23 A' 21 A" 24 A' 3336.6 3346.6 3348.7 3466.9 3479.6 1 -0.0003 0.0013 -0.0014 0.0277 0.0289 2 0.0000 0.0002 0.0000 0.0374 0.0403 3 0.0001 0.0000 0.0003 0.0259 0.0280 4 -0.0025 0.0224 -0.0208 0.0005 -0.0009 5 0.0056 -0.0270 0.0251 0.0010 0.0017 6 0.0048 -0.0370 0.0342 0.0009 0.0016 7 0.0312 0.0007 -0.0045 0.0001 -0.0009 8 0.0347 -0.0018 -0.0053 -0.0002 -0.0005 9 -0.0323 -0.0012 0.0050 -0.0001 0.0002 10 0.0022 0.0065 0.0061 -0.0011 0.0006 11 -0.0065 -0.0481 -0.0445 0.0008 -0.0021 12 -0.0037 -0.0158 -0.0147 0.0003 -0.0011 13 -0.0002 -0.0012 -0.0010 -0.0487 0.0518 14 -0.0002 -0.0006 -0.0009 0.0174 -0.0192 15 -0.0001 -0.0002 -0.0004 0.0126 -0.0138 16 0.0003 0.0015 -0.0026 0.0000 -0.0003 17 -0.0003 -0.0011 0.0023 0.0001 0.0002 18 0.0004 -0.0010 0.0005 -0.0001 -0.0001 19 0.0003 -0.0004 -0.0008 0.0001 -0.0001 20 -0.0002 -0.0018 -0.0020 -0.0001 0.0000 21 0.0005 -0.0010 -0.0026 0.0001 -0.0003 22 0.0001 -0.0044 0.0089 -0.3593 -0.3529 23 0.0007 -0.0067 0.0129 -0.4560 -0.4491 24 0.0003 -0.0047 0.0093 -0.3156 -0.3110 25 0.0005 0.0083 0.0164 0.6121 -0.6019 26 -0.0003 -0.0034 -0.0065 -0.2017 0.1993 27 -0.0004 -0.0024 -0.0044 -0.1463 0.1445 28 0.2081 0.0004 -0.0304 -0.0001 -0.0003 29 -0.2806 -0.0009 0.0412 0.0001 -0.0001 30 0.5132 -0.0007 -0.0754 0.0001 -0.0001 31 -0.6024 0.0003 0.0852 0.0000 0.0032 32 -0.1583 -0.0008 0.0222 0.0001 0.0007 33 -0.1042 -0.0006 0.0148 0.0000 0.0006 34 0.0413 -0.2786 0.2535 0.0052 0.0090 35 -0.0493 0.3409 -0.3100 -0.0044 -0.0091 36 -0.0694 0.4699 -0.4276 -0.0066 -0.0127 37 -0.0120 -0.0858 -0.0778 0.0000 -0.0010 38 0.0895 0.6075 0.5524 -0.0090 0.0171 39 0.0282 0.1962 0.1782 -0.0029 0.0057 40 -0.0050 -0.0245 0.0366 0.0004 0.0012 41 0.0005 0.0026 -0.0037 0.0000 -0.0002 42 -0.0001 -0.0019 0.0023 0.0001 0.0000 43 0.0017 0.0052 -0.0095 0.0001 -0.0004 44 0.0034 0.0085 -0.0163 -0.0001 -0.0008 45 -0.0010 -0.0032 0.0065 0.0002 0.0005 46 -0.0039 0.0195 0.0291 -0.0004 0.0010 47 -0.0024 0.0104 0.0160 -0.0001 0.0006 48 -0.0021 0.0111 0.0161 -0.0002 0.0005 49 0.0026 -0.0072 -0.0133 -0.0001 -0.0005 50 0.0009 -0.0033 -0.0063 0.0002 -0.0004 51 -0.0028 0.0069 0.0134 -0.0002 0.0007 MASS-WEIGHTED COORDINATE ANALYSIS Root No. 1 2 3 4 5 6 7 8 1 A" 1 A' 2 A" 2 A' 3 A" 3 A' 4 A" 4 A' 284.9 415.5 462.4 480.1 625.1 762.0 787.3 857.6 1 0.0797 -0.1475 -0.0650 0.1548 0.1362 0.2607 0.1862 -0.0617 2 0.0041 0.1454 0.2333 0.0963 0.3517 0.0460 0.2379 -0.0964 3 -0.2375 -0.2873 -0.3839 -0.0719 0.0843 0.0296 0.1982 0.1106 4 0.0632 -0.1417 -0.0684 0.1588 0.2181 0.1305 0.2578 0.0081 5 0.0701 -0.1708 -0.0954 -0.0217 -0.0434 -0.3652 0.0205 -0.0083 6 -0.0237 0.1605 -0.0720 0.1223 0.2326 -0.2516 -0.2974 -0.0080 7 -0.0331 -0.1218 0.0685 -0.4253 0.0106 -0.2664 0.0990 -0.0410 8 0.0858 -0.1571 -0.1789 0.0790 -0.0271 -0.2974 -0.2577 -0.0316 9 0.0602 0.1579 -0.1258 -0.3450 -0.0189 0.2776 -0.1811 0.0226 10 -0.0769 -0.1436 0.1243 0.1598 -0.2349 -0.1467 -0.1232 0.0002 11 -0.0345 -0.1668 -0.0505 -0.0256 0.0875 0.3563 -0.3709 0.0124 12 0.0486 0.1643 -0.0305 0.1194 -0.2016 0.2553 0.0513 0.0067 13 0.0109 -0.1475 0.0702 0.1483 -0.3040 0.2451 -0.3293 -0.0594 14 -0.2399 0.1447 -0.2475 0.1125 0.0856 0.0867 0.1344 -0.1025 15 0.0721 -0.2872 0.3745 -0.0606 0.2223 0.0583 0.0635 0.1064 16 -0.3798 0.2991 0.0125 -0.0419 0.2088 -0.0698 -0.0658 0.1980 17 -0.1291 0.0641 0.2228 -0.1018 -0.3196 0.0313 0.2457 0.1006 18 0.0921 0.0817 0.0669 0.1705 0.0881 -0.2208 -0.0994 -0.0765 19 0.3417 0.3022 -0.1362 -0.0264 -0.0509 -0.1152 -0.0284 0.1844 20 0.2286 0.0552 0.1004 -0.1430 -0.0925 0.1494 -0.0006 0.1360 21 -0.0223 0.0762 0.1598 0.1414 -0.3772 -0.1378 0.2716 -0.0515 22 0.0453 -0.0444 -0.0465 0.0436 0.0795 -0.0155 0.0896 -0.0125 23 0.0324 0.1453 0.2188 0.0792 0.1524 0.0659 -0.0113 0.1654 24 -0.1389 -0.2309 -0.2973 -0.0924 -0.0994 0.0331 0.1255 -0.2536 25 -0.0066 -0.0444 0.0335 0.0424 -0.1039 0.0290 -0.1095 -0.0162 26 -0.1331 0.1449 -0.1850 0.0819 -0.0888 -0.0499 0.0630 0.1751 27 0.0683 -0.2309 0.3213 -0.0905 0.1438 -0.0483 -0.0891 -0.2467 28 -0.0112 -0.0283 0.0151 -0.4012 0.0484 -0.0860 0.0130 0.0458 29 0.0291 -0.0421 -0.0397 -0.1014 -0.1257 -0.0881 -0.0338 0.0161 30 0.0205 0.0449 -0.0279 -0.0751 -0.0883 0.0784 -0.0238 0.0022 31 -0.0158 -0.0353 0.0304 -0.1415 -0.0350 -0.0756 0.0123 -0.0059 32 0.0410 -0.0424 -0.0791 0.1904 0.0912 -0.0762 -0.0319 -0.0464 33 0.0288 0.0414 -0.0557 -0.3483 0.0642 0.0670 -0.0224 0.0628 34 0.0771 -0.0442 -0.0069 0.0891 0.0246 0.0489 0.0094 -0.0455 35 0.0396 -0.0662 -0.0924 -0.0191 -0.0214 -0.0619 -0.0751 0.0125 36 0.0147 0.0546 0.0343 0.0701 0.0494 -0.0932 -0.0626 -0.0411 37 -0.0866 -0.0495 0.0376 0.0869 -0.0263 -0.0195 0.0481 -0.0449 38 -0.0149 -0.0531 0.0123 -0.0141 0.0261 0.1162 -0.0744 0.0111 39 0.0026 0.0643 -0.0906 0.0735 -0.0460 0.0320 -0.0424 -0.0419 40 -0.1431 0.1035 0.0188 -0.0197 0.0553 -0.0160 -0.0349 -0.0138 41 -0.2762 0.1047 0.1643 -0.0692 -0.1053 0.0447 -0.0048 -0.3934 42 0.0801 -0.0860 -0.0122 0.0987 0.0858 -0.0227 0.0828 0.0563 43 -0.3345 0.1933 0.0939 -0.0646 0.0389 -0.0028 -0.1334 -0.3409 44 0.0645 0.0005 0.0350 -0.0226 -0.0829 0.0214 0.0814 0.2080 45 0.0269 0.1011 0.0464 0.0079 0.0239 -0.0080 -0.1311 0.0119 46 0.2204 0.1055 -0.0882 -0.0163 -0.0244 0.0004 0.0037 -0.1770 47 0.0752 0.0990 0.0168 -0.0784 0.0244 0.0021 0.0862 0.0313 48 -0.2214 -0.0897 0.1392 0.0922 -0.1424 -0.0526 -0.0257 0.3547 49 0.2353 0.1921 -0.1084 -0.0612 -0.0011 0.0051 0.1144 -0.1782 50 0.1938 0.0034 0.0035 -0.0320 -0.0159 0.0009 -0.0320 -0.2154 51 0.1545 0.1034 -0.0194 0.0012 -0.0933 -0.0224 0.1659 -0.2855 Root No. 9 10 11 12 13 14 15 16 5 A' 5 A" 6 A" 6 A' 7 A" 7 A' 8 A" 8 A' 882.4 979.9 1002.4 1010.7 1014.8 1021.5 1038.7 1080.7 1 0.0560 0.1907 -0.1864 -0.1521 0.1068 -0.0919 -0.0988 -0.1400 2 -0.1485 0.0171 0.0276 -0.0365 0.2572 -0.0427 0.0546 -0.0758 3 0.2587 0.0424 -0.1355 -0.0239 -0.2309 -0.0318 -0.2492 -0.0455 4 0.0044 -0.1035 0.1129 0.0681 -0.0137 0.0660 -0.0711 0.1128 5 0.0175 0.0899 -0.0792 0.0473 -0.0470 0.1770 0.2430 0.0301 6 0.0274 0.2165 -0.0446 0.0943 -0.0871 -0.0929 0.2095 0.1088 7 0.1097 0.0359 -0.0204 0.3359 -0.0166 -0.2778 0.0740 -0.1229 8 0.0916 -0.0933 0.0531 -0.1324 0.0432 -0.1935 -0.1926 -0.1078 9 -0.0705 -0.0655 0.0373 0.3723 0.0303 0.1236 -0.1353 0.0865 10 0.0208 -0.0284 -0.0408 0.1093 0.0619 0.1063 -0.1244 0.1425 11 -0.0252 0.2534 -0.1083 -0.0593 -0.0784 0.0717 0.2658 -0.0470 12 -0.0027 0.0247 -0.0872 0.0198 -0.0010 -0.1668 0.1479 0.0550 13 0.0615 -0.1783 0.1845 -0.1497 -0.1321 -0.1059 0.1374 -0.1652 14 -0.1627 -0.0491 -0.0227 -0.0426 -0.1915 -0.0067 -0.1551 -0.0100 15 0.2486 -0.0652 0.1390 -0.0280 0.2771 -0.0064 0.1785 0.0010 16 -0.1723 -0.2383 -0.0344 -0.0221 -0.0866 0.1452 0.1527 -0.0873 17 -0.0198 0.0471 0.0421 0.0238 -0.1298 -0.2150 0.0401 0.3552 18 -0.0769 -0.2029 -0.0435 -0.1766 0.1146 0.0472 -0.0446 -0.0220 19 -0.1759 0.2399 0.0228 -0.0648 0.0941 0.0338 -0.1294 0.0876 20 -0.0104 -0.0519 -0.0119 0.1352 0.1103 0.0745 -0.1009 -0.1002 21 -0.0704 0.1997 0.0647 -0.0981 -0.1283 0.2507 0.0019 -0.3415 22 0.0229 0.2322 -0.2002 0.0343 0.0641 0.0245 0.0111 0.0633 23 0.2968 -0.0692 -0.0328 -0.0597 -0.2481 -0.0141 -0.1866 -0.0830 24 -0.4227 -0.0868 0.1922 -0.0244 0.3568 -0.0633 0.1809 -0.0416 25 0.0187 -0.1295 0.1163 -0.0078 -0.0537 -0.0074 0.0188 -0.0006 26 0.3078 -0.1982 0.2511 0.0501 0.2212 0.0687 0.1089 0.0834 27 -0.4151 -0.1011 -0.0388 0.0529 -0.3756 -0.0051 -0.2355 0.0755 28 0.0320 0.1129 0.1464 -0.4458 -0.0664 0.0324 0.0610 0.0478 29 0.0254 -0.2936 -0.3810 -0.2739 0.1727 -0.0024 -0.1587 0.0043 30 -0.0187 -0.2063 -0.2676 0.1461 0.1213 0.0212 -0.1115 0.0202 31 0.0308 -0.0205 -0.1963 0.0539 0.0264 -0.0660 0.0898 -0.0239 32 0.0252 0.0533 0.5108 0.2901 -0.0687 -0.1184 -0.2337 -0.0829 33 -0.0190 0.0375 0.3588 -0.3836 -0.0483 0.1325 -0.1642 0.1050 34 -0.0266 -0.0287 0.0734 -0.0089 0.0287 0.1195 0.0158 0.2711 35 0.0105 -0.0363 -0.0101 0.1146 -0.0239 0.3852 0.0645 -0.0634 36 -0.0135 0.0973 0.0061 -0.0652 0.0038 -0.2096 0.0771 0.2270 37 -0.0213 0.0086 -0.0575 0.0251 -0.0136 0.2093 -0.0685 0.2673 38 -0.0031 0.0888 -0.0314 0.0265 -0.0154 0.1511 0.0727 -0.0536 39 -0.0232 -0.0604 -0.0353 -0.1269 -0.0314 -0.3740 0.0193 0.2342 40 -0.0132 -0.0402 -0.0069 -0.0074 0.0012 0.0434 0.0188 -0.0217 41 0.2219 0.0743 0.0271 -0.0002 0.0823 0.0034 -0.0950 0.1640 42 -0.0173 -0.3506 -0.0018 -0.0466 -0.1347 0.1318 0.1621 0.2774 43 0.1494 0.0787 -0.0073 -0.0264 0.1339 0.0670 -0.0941 -0.0687 44 -0.1063 -0.0349 0.0094 0.0199 -0.0277 -0.1407 -0.0258 0.0538 45 -0.0670 -0.0125 -0.0157 -0.0415 0.2319 -0.1906 -0.2668 -0.1771 46 0.0874 0.1135 -0.0064 -0.0214 0.0048 0.0805 -0.0242 0.1503 47 -0.0399 -0.2651 0.0076 0.0363 -0.0979 -0.0932 0.1092 -0.2837 48 -0.2012 0.2166 0.0262 -0.0208 0.1237 0.0639 -0.1521 -0.0370 49 0.0507 -0.0442 0.0067 -0.0259 -0.1731 -0.0736 0.1770 -0.0893 50 0.1507 -0.0552 -0.0080 0.0187 0.1298 0.2253 -0.1900 0.1075 51 0.1134 -0.0508 0.0167 -0.0423 -0.1602 0.0665 0.1152 -0.1393 Root No. 17 18 19 20 21 22 23 24 9 A' 9 A" 10 A" 10 A' 11 A" 11 A' 12 A' 12 A" 1096.7 1108.4 1127.1 1135.9 1160.6 1182.3 1199.9 1242.8 1 -0.1039 0.0244 0.0701 0.1260 0.0314 -0.0282 -0.2440 0.1212 2 0.0130 0.0262 0.0057 0.0764 -0.0030 -0.0191 -0.1457 0.1070 3 -0.0133 -0.0556 -0.0680 -0.0024 0.0079 -0.0102 -0.0660 -0.0298 4 0.0542 -0.0090 -0.1661 -0.0811 -0.0712 0.0093 0.1970 -0.0863 5 -0.1338 -0.1548 0.0189 0.0623 0.0014 -0.0224 -0.1840 -0.4385 6 -0.1370 0.1141 -0.0611 0.1805 -0.0583 -0.2033 -0.2007 0.1521 7 0.1712 -0.0690 -0.0112 -0.1394 -0.0045 0.0256 0.1009 -0.1064 8 0.1077 0.1800 0.0286 -0.0706 0.0114 -0.0105 0.1284 0.2771 9 -0.0603 0.1265 0.0199 0.0249 0.0080 0.0286 -0.1288 0.1947 10 -0.0628 0.0424 0.1473 0.0215 0.0769 -0.0696 0.0104 0.2261 11 0.1721 0.0681 0.0296 -0.2063 -0.0162 0.1835 0.3047 0.0748 12 0.0774 -0.1750 0.0951 -0.0078 0.0479 -0.0591 0.1417 -0.4077 13 -0.0833 -0.0139 -0.0379 0.1382 -0.0270 -0.0354 -0.2898 -0.1396 14 -0.0396 -0.0530 -0.0901 0.0437 -0.0087 -0.0002 -0.0247 -0.0588 15 -0.0505 0.0362 0.0093 -0.0251 -0.0159 0.0029 0.0185 0.0635 16 0.1526 0.0253 0.1938 0.0344 -0.2542 -0.0584 0.0691 -0.0075 17 -0.0836 0.0717 0.0504 -0.0590 -0.1598 0.1424 -0.2322 0.1339 18 0.0261 -0.1310 0.0624 -0.1690 0.1021 0.2384 -0.0700 -0.1538 19 0.0948 -0.0115 -0.2027 -0.0554 0.2499 0.0972 -0.0744 -0.0060 20 0.0677 -0.1085 -0.0260 0.1735 0.1716 -0.2623 0.1435 -0.0989 21 0.1320 0.1053 -0.0456 -0.0054 -0.0939 -0.0461 0.1933 0.1784 22 -0.1852 0.0212 0.2039 0.4068 0.0970 0.2623 0.2111 0.0305 23 0.0720 -0.0417 -0.1262 -0.2063 -0.0436 -0.1369 -0.1796 -0.0112 24 0.0692 0.0368 -0.0491 -0.0883 -0.0385 -0.1231 -0.1482 0.0508 25 -0.0953 -0.0100 -0.0920 0.2079 -0.0465 0.1105 0.0405 -0.0365 26 -0.1614 0.0126 -0.1652 0.3109 -0.0880 0.2582 0.2656 0.0268 27 -0.0949 -0.0575 -0.1553 0.2751 -0.0539 0.1543 0.1642 -0.0399 28 -0.0320 -0.1068 0.0407 0.0174 0.0111 -0.0341 0.0693 0.0344 29 -0.0053 0.2783 -0.1063 0.0042 -0.0291 -0.0192 0.0536 -0.0895 30 -0.0102 0.1955 -0.0747 0.0038 -0.0205 0.0086 -0.0388 -0.0629 31 0.0396 -0.0508 -0.0716 -0.0346 -0.0311 0.0027 0.0311 0.0579 32 0.0849 0.1324 0.1862 -0.0693 0.0809 0.0286 0.0316 -0.1505 33 -0.0995 0.0931 0.1307 0.0801 0.0568 -0.0393 -0.0286 -0.1057 34 -0.2327 -0.0903 -0.4518 -0.2773 -0.1538 -0.2059 0.2181 0.0585 35 -0.2247 -0.4397 -0.0595 -0.1452 -0.0044 0.0437 -0.1478 0.2399 36 -0.0485 0.2685 -0.2101 0.0135 -0.0908 -0.2128 0.1063 -0.1699 37 -0.3118 0.1916 0.4674 -0.2913 0.1580 -0.2183 0.1452 -0.1044 38 -0.0182 0.1760 0.0187 -0.1098 -0.0067 0.0762 0.0436 -0.1205 39 0.0963 -0.4537 0.1814 0.0386 0.0830 -0.1901 0.2403 0.2539 40 0.0357 -0.0043 0.0257 0.0041 -0.0341 -0.0108 0.0206 -0.0112 41 0.0338 -0.0520 -0.1312 -0.0341 0.3069 0.1227 -0.0891 0.0165 42 0.3632 0.0200 0.0619 -0.0344 0.3257 0.2531 -0.1054 0.0857 43 -0.0006 -0.0672 -0.1005 -0.0253 0.1384 0.0088 0.0695 -0.0866 44 -0.1154 -0.0189 0.1239 -0.0734 -0.2363 0.1120 -0.0568 0.0491 45 -0.2954 -0.2145 0.1327 -0.2466 -0.2501 0.2991 0.0604 -0.0956 46 0.1648 0.0212 0.0201 -0.0241 -0.2229 0.1319 -0.0591 -0.0268 47 -0.3016 0.0077 0.0125 0.0389 0.3620 -0.2485 0.1194 0.0822 48 0.1275 -0.0510 -0.1456 0.0169 0.1440 -0.0077 0.0408 -0.0164 49 -0.1516 0.1344 -0.0190 -0.1364 0.0795 0.1580 0.0504 0.0794 50 0.2781 -0.1564 0.1878 0.2151 -0.3306 -0.2763 -0.0063 -0.0306 51 -0.0191 0.0914 0.0863 -0.0438 -0.1481 0.0262 0.0956 0.1086 Root No. 25 26 27 28 29 30 31 32 13 A' 13 A" 14 A" 14 A' 15 A" 15 A' 16 A" 17 A" 1269.8 1308.0 1330.3 1345.2 1373.9 1388.4 1406.0 1477.7 1 0.0454 0.1679 0.1439 -0.1677 -0.2968 0.1227 -0.2840 0.0173 2 -0.0283 -0.0797 -0.0207 0.0081 0.0066 0.0254 0.0304 0.0009 3 0.0442 -0.0940 0.0338 0.0052 -0.0071 0.0418 0.0232 -0.0036 4 -0.0748 0.2508 -0.1182 0.4013 0.2830 -0.2671 0.2242 -0.0095 5 0.2427 0.0689 0.0908 0.2791 0.0293 0.2148 -0.0821 -0.0024 6 -0.3269 0.1632 -0.2314 0.0557 0.1051 -0.1022 -0.0921 0.0073 7 -0.0305 -0.0166 -0.1260 -0.2227 -0.0268 0.0104 -0.0773 0.0058 8 -0.1692 0.0433 0.3278 -0.1427 0.0699 -0.0636 0.2012 -0.0151 9 0.2244 0.0304 0.2302 0.0815 0.0491 0.0967 0.1413 -0.0106 10 -0.0554 -0.2916 0.1305 0.4782 -0.2803 -0.1524 -0.1151 0.0065 11 0.1917 0.0373 -0.1229 0.0791 -0.0362 -0.0847 -0.2018 0.0102 12 -0.3627 -0.0886 0.2088 -0.0845 -0.1099 -0.3123 -0.1074 -0.0018 13 0.0385 -0.0695 -0.1194 -0.1321 0.2427 0.1262 0.2110 -0.0134 14 -0.0105 -0.1765 -0.0431 -0.0847 0.1344 0.0157 0.1595 -0.0109 15 0.0567 -0.0860 -0.0784 -0.0599 0.1060 0.0351 0.1102 -0.0036 16 0.0124 -0.0968 0.0472 -0.0629 -0.0879 0.0974 -0.0134 -0.1141 17 0.0820 0.0167 -0.0612 -0.0792 -0.0452 -0.2161 0.0613 0.1774 18 0.3270 0.0021 0.0035 -0.1081 -0.3053 -0.2279 0.2643 -0.1070 19 0.1560 0.0708 -0.0111 -0.1242 0.1936 -0.0966 -0.1047 0.0457 20 -0.2921 0.0508 -0.0325 0.0801 -0.2302 0.2879 0.2459 0.0006 21 0.0642 0.0453 -0.0693 0.0040 0.1120 0.1263 -0.0484 0.2321 22 0.0176 -0.3418 -0.0729 -0.1316 0.1310 0.0207 0.1696 -0.0085 23 0.0365 0.1742 0.0653 0.0531 -0.1111 0.0333 -0.1210 0.0069 24 -0.0561 0.1309 0.0310 0.0263 -0.0747 -0.0045 -0.0857 0.0048 25 0.0130 0.1557 0.0190 -0.0744 -0.0308 0.0310 -0.0542 0.0022 26 0.0481 0.3102 0.0749 -0.0957 -0.1495 0.0061 -0.1792 0.0096 27 -0.0479 0.2094 0.0676 -0.0782 -0.1085 -0.0236 -0.1252 0.0067 28 -0.1366 0.0059 0.1535 0.0082 0.0064 -0.1017 0.0491 -0.0033 29 -0.0996 -0.0153 -0.3994 -0.0088 -0.0166 -0.0623 -0.1276 0.0086 30 0.0671 -0.0107 -0.2806 0.0171 -0.0116 0.0332 -0.0897 0.0060 31 -0.0169 0.0626 0.1070 -0.0476 0.0572 -0.0047 0.0687 -0.0060 32 0.0195 -0.1630 -0.2785 -0.1069 -0.1487 0.0028 -0.1788 0.0155 33 -0.0370 -0.1145 -0.1957 0.1262 -0.1044 -0.0063 -0.1256 0.0109 34 0.0217 -0.3477 0.0509 -0.2274 -0.0846 0.1335 -0.0546 -0.0041 35 -0.2137 -0.0481 -0.2214 -0.1958 -0.0727 -0.1070 -0.0472 0.0091 36 0.1423 -0.1554 0.1671 0.0134 -0.0096 0.2143 -0.0711 -0.0068 37 -0.0356 0.3588 0.0070 -0.2737 0.1066 0.1297 0.0903 0.0014 38 -0.0649 0.0192 0.0708 -0.0752 0.0155 -0.0976 -0.0456 -0.0019 39 0.2468 0.1352 -0.2729 0.0983 -0.0306 0.2211 0.0059 0.0118 40 0.0027 -0.0161 0.0098 -0.0053 -0.0080 0.0179 -0.0075 -0.0783 41 -0.0690 0.0240 0.0114 0.0408 0.1560 0.0059 -0.1331 -0.4188 42 -0.2132 -0.1181 0.1167 -0.0382 0.1846 0.3062 -0.2547 0.1974 43 0.0017 0.0256 0.0090 0.0458 -0.0097 0.0609 0.0654 0.4385 44 -0.0673 -0.0306 0.0206 0.0358 0.1133 0.0373 -0.1184 -0.1439 45 -0.1631 -0.0327 0.0942 0.1920 0.2747 0.2367 -0.2093 0.0969 46 -0.1003 0.0408 -0.0517 0.0022 -0.1273 0.1181 0.1523 0.1954 47 0.1989 -0.0883 0.0978 0.0212 0.1958 -0.2551 -0.2437 0.1141 48 -0.0250 0.0729 -0.0400 -0.0519 0.0627 0.1230 -0.0099 -0.4114 49 -0.0838 0.0041 -0.0479 0.1175 -0.1355 0.1452 0.0706 -0.3241 50 0.1551 -0.0467 0.0809 -0.1508 0.2645 -0.1825 -0.2357 -0.1539 51 -0.0068 -0.0216 -0.0229 0.0610 -0.0093 0.0825 -0.0395 -0.3061 Root No. 33 34 35 36 37 38 39 40 16 A' 17 A' 18 A' 18 A" 19 A' 20 A' 19 A" 21 A' 1487.4 1514.0 1718.8 3247.2 3264.1 3271.0 3319.4 3319.7 1 0.0011 -0.0093 -0.2517 -0.0011 -0.0010 -0.0014 -0.0005 -0.0008 2 -0.0062 -0.0075 0.5207 0.0003 0.0005 -0.0011 0.0001 0.0003 3 0.0014 -0.0085 0.3663 -0.0003 -0.0009 0.0001 0.0001 0.0004 4 -0.0137 0.0048 0.0058 0.0024 0.0011 0.0057 0.0002 -0.0022 5 0.0112 -0.0275 -0.0471 0.0037 0.0049 -0.0004 0.0001 0.0021 6 -0.0210 -0.0086 -0.0414 0.0023 0.0021 0.0042 0.0112 0.0128 7 -0.0242 0.1722 -0.0079 0.0002 -0.0624 0.2235 -0.0002 -0.0025 8 -0.0280 0.1937 0.0002 -0.0007 0.0083 -0.0363 0.0007 -0.0016 9 0.0266 -0.1816 -0.0043 -0.0005 -0.0460 0.1739 0.0005 0.0010 10 -0.0128 -0.0117 -0.0313 -0.0045 0.0039 0.0058 -0.0038 0.0034 11 0.0091 0.0157 0.0483 0.0017 -0.0023 -0.0009 0.0095 -0.0125 12 -0.0224 0.0217 0.0258 0.0015 -0.0031 0.0038 -0.0044 0.0026 13 -0.0016 -0.0140 0.1578 0.0008 -0.0009 -0.0017 0.0003 -0.0003 14 0.0008 0.0046 -0.5458 0.0003 0.0002 -0.0005 0.0004 -0.0009 15 0.0062 0.0000 -0.3828 0.0008 -0.0011 0.0005 0.0001 -0.0004 16 0.1185 0.0229 0.0017 0.1817 0.1802 0.0499 0.0678 0.0639 17 -0.2083 -0.0308 0.0046 0.0898 0.0881 0.0258 -0.1314 -0.1247 18 0.0382 0.0216 0.0144 -0.0347 -0.0329 -0.0102 0.0405 0.0516 19 0.0123 0.0115 0.0080 -0.1796 0.1782 0.0496 -0.0075 0.0109 20 0.0683 -0.0011 -0.0126 -0.0951 0.0934 0.0265 -0.0259 0.0130 21 0.2325 0.0425 0.0025 0.0310 -0.0293 -0.0098 -0.1509 0.1483 22 0.0020 0.0006 0.1149 -0.0002 0.0000 -0.0016 0.0000 -0.0002 23 -0.0014 -0.0050 0.0627 0.0000 0.0005 -0.0015 -0.0001 -0.0004 24 -0.0028 -0.0037 0.0443 -0.0001 0.0001 -0.0011 0.0000 -0.0002 25 0.0001 -0.0031 0.1381 0.0002 0.0003 -0.0024 0.0001 -0.0004 26 0.0037 0.0046 0.0019 0.0000 -0.0002 0.0005 0.0000 0.0001 27 0.0007 0.0030 0.0017 0.0002 -0.0004 0.0003 -0.0001 0.0002 28 0.1118 -0.5998 -0.0035 0.0000 0.0482 -0.1798 -0.0001 -0.0042 29 0.0499 -0.2597 -0.0003 0.0000 -0.0861 0.3158 0.0003 0.0057 30 -0.0099 0.0417 -0.0014 0.0000 0.1489 -0.5478 0.0002 -0.0103 31 -0.0076 0.0531 -0.0032 0.0001 0.1735 -0.6127 0.0001 0.0146 32 0.0673 -0.3643 -0.0030 -0.0004 0.0518 -0.1865 -0.0001 0.0039 33 -0.1000 0.5475 0.0027 -0.0003 0.0212 -0.0696 -0.0001 0.0025 34 0.0150 0.0084 0.0820 0.0061 0.0077 0.0018 0.0112 0.0191 35 -0.0160 0.0101 0.0230 -0.0064 -0.0086 -0.0016 -0.0141 -0.0236 36 0.0182 -0.0118 0.0192 -0.0083 -0.0113 -0.0013 -0.0174 -0.0313 37 0.0108 0.0077 0.0841 0.0007 -0.0015 0.0003 0.0031 -0.0057 38 -0.0051 0.0118 0.0169 -0.0114 0.0152 0.0023 -0.0232 0.0409 39 0.0259 -0.0105 0.0150 -0.0042 0.0054 0.0015 -0.0088 0.0140 40 0.0778 0.0158 0.0010 -0.4919 -0.4765 -0.1330 -0.4657 -0.4605 41 0.4361 0.0798 0.0006 0.0722 0.0732 0.0208 0.0403 0.0396 42 -0.1192 -0.0325 -0.0061 -0.0243 -0.0208 -0.0063 -0.0115 -0.0101 43 -0.4300 -0.0767 -0.0025 -0.1691 -0.1582 -0.0433 0.2172 0.2192 44 0.1660 0.0268 -0.0007 -0.3988 -0.3815 -0.1042 0.4294 0.4341 45 -0.0264 -0.0141 -0.0042 0.1487 0.1389 0.0377 -0.1592 -0.1594 46 0.2289 0.0397 -0.0010 0.3776 -0.3633 -0.1014 0.3669 -0.3623 47 0.0431 0.0177 0.0056 0.2254 -0.2213 -0.0614 0.2171 -0.2156 48 -0.3953 -0.0760 -0.0026 0.2333 -0.2278 -0.0641 0.1923 -0.1893 49 -0.2835 -0.0549 -0.0038 0.2766 -0.2627 -0.0719 -0.3271 0.3305 50 -0.2151 -0.0297 0.0025 0.1193 -0.1095 -0.0297 -0.1441 0.1441 51 -0.2941 -0.0538 -0.0019 -0.3451 0.3299 0.0900 0.3597 -0.3629 Root No. 41 42 43 44 45 22 A' 20 A" 23 A' 21 A" 24 A' 3336.6 3346.6 3348.7 3466.9 3479.6 1 -0.0011 0.0048 -0.0056 0.0985 0.1038 2 0.0002 0.0008 0.0001 0.1330 0.1449 3 0.0002 -0.0001 0.0014 0.0921 0.1005 4 -0.0092 0.0818 -0.0821 0.0017 -0.0033 5 0.0212 -0.0988 0.0993 0.0034 0.0059 6 0.0180 -0.1351 0.1355 0.0033 0.0057 7 0.1173 0.0025 -0.0178 0.0002 -0.0031 8 0.1304 -0.0064 -0.0211 -0.0006 -0.0019 9 -0.1215 -0.0045 0.0199 -0.0005 0.0008 10 0.0083 0.0237 0.0239 -0.0041 0.0021 11 -0.0243 -0.1756 -0.1760 0.0028 -0.0077 12 -0.0140 -0.0576 -0.0582 0.0010 -0.0039 13 -0.0008 -0.0043 -0.0041 -0.1734 0.1861 14 -0.0008 -0.0021 -0.0036 0.0618 -0.0689 15 -0.0004 -0.0008 -0.0014 0.0447 -0.0497 16 0.0011 0.0054 -0.0101 -0.0001 -0.0010 17 -0.0010 -0.0039 0.0090 0.0002 0.0007 18 0.0016 -0.0036 0.0018 -0.0004 -0.0005 19 0.0010 -0.0015 -0.0034 0.0002 -0.0005 20 -0.0006 -0.0065 -0.0081 -0.0002 -0.0002 21 0.0019 -0.0037 -0.0104 0.0004 -0.0012 22 0.0002 -0.0047 0.0102 -0.3704 -0.3671 23 0.0007 -0.0071 0.0148 -0.4700 -0.4672 24 0.0003 -0.0050 0.0107 -0.3254 -0.3235 25 0.0006 0.0088 0.0188 0.6309 -0.6262 26 -0.0004 -0.0036 -0.0074 -0.2079 0.2073 27 -0.0005 -0.0025 -0.0050 -0.1508 0.1503 28 0.2268 0.0004 -0.0348 -0.0001 -0.0004 29 -0.3057 -0.0010 0.0472 0.0002 -0.0001 30 0.5593 -0.0007 -0.0864 0.0001 -0.0001 31 -0.6565 0.0004 0.0977 0.0000 0.0033 32 -0.1725 -0.0009 0.0255 0.0001 0.0008 33 -0.1135 -0.0006 0.0170 0.0000 0.0006 34 0.0450 -0.2947 0.2906 0.0054 0.0093 35 -0.0537 0.3607 -0.3553 -0.0046 -0.0095 36 -0.0756 0.4972 -0.4902 -0.0068 -0.0132 37 -0.0131 -0.0908 -0.0892 0.0000 -0.0010 38 0.0975 0.6427 0.6333 -0.0093 0.0178 39 0.0307 0.2076 0.2042 -0.0030 0.0059 40 -0.0055 -0.0259 0.0419 0.0004 0.0013 41 0.0006 0.0027 -0.0043 0.0000 -0.0002 42 -0.0001 -0.0020 0.0027 0.0002 0.0000 43 0.0018 0.0055 -0.0109 0.0001 -0.0004 44 0.0037 0.0090 -0.0187 -0.0001 -0.0008 45 -0.0011 -0.0034 0.0074 0.0003 0.0005 46 -0.0043 0.0206 0.0333 -0.0004 0.0010 47 -0.0027 0.0110 0.0183 -0.0001 0.0006 48 -0.0023 0.0117 0.0185 -0.0002 0.0006 49 0.0029 -0.0076 -0.0152 -0.0001 -0.0005 50 0.0010 -0.0035 -0.0072 0.0002 -0.0004 51 -0.0030 0.0073 0.0154 -0.0002 0.0007 1 DESCRIPTION OF VIBRATIONS VIBRATION 1 1A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 284.92 C 6 -- C 7 21.4% (248.0%) 0.0% T-DIPOLE 0.0190 C 7 -- H17 10.8% 96.3% TRAVEL 0.0708 C 6 -- H15 10.8% 96.3% RED. MASS 0.8385 C 4 -- C 7 10.5% 0.2% C 2 -- C 6 10.5% 0.2% VIBRATION 2 1A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 415.48 C 6 -- C 7 9.8% (115.0%) 99.7% T-DIPOLE 0.0539 C 4 -- C 7 8.8% 0.0% TRAVEL 0.0852 C 2 -- C 6 8.8% 0.0% RED. MASS 0.8227 C 2 -- C 4 6.7% 97.9% VIBRATION 3 2A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 462.43 C 1 -- C 5 16.5% (104.8%) 0.0% T-DIPOLE 0.0011 C 4 -- C 5 7.2% 0.0% TRAVEL 0.0968 C 1 -- C 2 7.2% 0.0% RED. MASS 1.1748 C 2 -- C 6 6.9% 4.6% VIBRATION 4 2A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 480.10 C 2 -- C 3 18.2% (146.3%) 0.0% T-DIPOLE 0.0348 C 3 -- C 4 18.2% 0.0% TRAVEL 0.0808 C 3 -- H11 16.1% 96.9% RED. MASS 1.3063 C 3 -- H10 15.7% 94.0% VIBRATION 5 3A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 625.09 C 6 -- C 7 10.0% ( 98.2%) 0.0% T-DIPOLE 0.0253 C 1 -- C 5 9.9% 0.0% TRAVEL 0.0780 C 1 -- C 2 9.4% 3.6% RED. MASS 1.3636 C 4 -- C 5 9.4% 3.5% VIBRATION 6 3A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 762.00 C 2 -- C 4 14.3% (112.4%) 100.0% T-DIPOLE 0.0986 C 3 -- C 4 11.5% 0.0% TRAVEL 0.0728 C 2 -- C 3 11.5% 0.0% RED. MASS 1.9620 C 1 -- C 2 7.8% 6.4% VIBRATION 7 4A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 787.28 C 4 -- C 5 10.0% ( 83.1%) 1.6% T-DIPOLE 0.0605 C 1 -- C 2 10.0% 1.7% TRAVEL 0.0753 C 2 -- C 4 9.6% 0.0% RED. MASS 1.2703 C 1 -- C 5 9.0% 0.0% VIBRATION 8 4A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 857.57 C 6 -- H15 17.0% ( 64.2%) 7.3% T-DIPOLE 0.2746 C 7 -- H17 17.0% 7.4% TRAVEL 0.1608 C 6 -- H14 16.9% 6.9% RED. MASS 0.2075 C 7 -- H16 16.9% 6.9% VIBRATION 9 5A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 882.44 C 1 -- H 8 21.3% ( 64.2%) 0.2% T-DIPOLE 0.3986 C 5 -- H 9 21.3% 0.2% TRAVEL 0.1398 C 7 -- H17 7.1% 2.4% RED. MASS 0.3946 C 6 -- H15 7.1% 2.3% 1 VIBRATION 10 5A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 979.92 C 6 -- C 7 9.5% ( 54.0%) 0.0% T-DIPOLE 0.1038 C 2 -- C 6 8.9% 88.9% TRAVEL 0.0948 C 4 -- C 7 8.9% 88.7% RED. MASS 0.4460 C 7 -- H16 7.1% 57.1% VIBRATION 11 6A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1002.41 C 3 -- H11 28.3% ( 69.6%) 0.0% T-DIPOLE 0.0326 C 3 -- H10 18.2% 0.0% TRAVEL 0.1405 C 1 -- C 5 8.0% 0.0% RED. MASS 0.3354 C 1 -- H 8 7.0% 10.3% VIBRATION 12 6A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1010.74 C 3 -- H11 25.8% ( 86.4%) 8.1% T-DIPOLE 0.1055 C 3 -- H10 24.5% 19.1% TRAVEL 0.1007 C 3 -- C 4 12.7% 9.9% RED. MASS 1.0589 C 2 -- C 3 12.7% 9.8% VIBRATION 13 7A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1014.80 C 5 -- H 9 16.4% ( 53.1%) 1.4% T-DIPOLE 0.0039 C 1 -- H 8 16.4% 1.4% TRAVEL 0.1186 C 1 -- C 5 10.3% 0.0% RED. MASS 0.5374 C 7 -- H17 6.6% 26.7% VIBRATION 14 7A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1021.48 C 2 -- C 3 10.4% ( 51.7%) 58.9% T-DIPOLE 0.1047 C 3 -- C 4 10.4% 58.4% TRAVEL 0.0994 C 2 -- H12 8.7% 0.0% RED. MASS 0.4645 C 4 -- H13 8.7% 0.0% VIBRATION 15 8A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1038.75 C 2 -- C 4 10.3% ( 53.8%) 0.0% T-DIPOLE 0.0963 C 2 -- C 3 9.0% 50.0% TRAVEL 0.0939 C 3 -- C 4 9.0% 50.5% RED. MASS 0.5114 C 1 -- C 2 7.6% 0.3% VIBRATION 16 8A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1080.68 C 6 -- C 7 15.5% ( 61.5%) 100.0% T-DIPOLE 0.1481 C 7 -- H16 9.8% 7.5% TRAVEL 0.0957 C 6 -- H14 9.8% 7.5% RED. MASS 0.5403 C 4 -- C 7 8.0% 41.4% VIBRATION 17 9A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1096.67 C 7 -- H16 9.0% ( 40.8%) 9.8% T-DIPOLE 0.0749 C 6 -- H14 8.9% 9.9% TRAVEL 0.1236 C 7 -- H17 7.8% 0.1% RED. MASS 0.1716 C 6 -- H15 7.8% 0.1% VIBRATION 18 9A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1108.42 C 2 -- H12 18.9% ( 50.2%) 0.0% T-DIPOLE 0.0292 C 4 -- H13 18.9% 0.0% TRAVEL 0.1377 C 3 -- H10 8.7% 0.0% RED. MASS 0.2533 C 2 -- C 3 6.2% 88.6% 1 VIBRATION 19 10A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1127.14 C 2 -- H12 17.0% ( 49.9%) 0.7% T-DIPOLE 0.0189 C 4 -- H13 17.0% 0.6% TRAVEL 0.1376 C 6 -- C 7 6.8% 0.0% RED. MASS 0.2159 C 6 -- H15 6.0% 6.0% VIBRATION 20 10A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1135.88 C 1 -- H 8 13.0% ( 46.8%) 4.0% T-DIPOLE 0.0774 C 5 -- H 9 13.0% 4.2% TRAVEL 0.1212 C 4 -- H13 7.4% 19.3% RED. MASS 0.2123 C 2 -- H12 7.4% 19.7% VIBRATION 21 11A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1160.59 C 7 -- H16 17.9% ( 53.2%) 9.2% T-DIPOLE 0.0084 C 6 -- H14 17.9% 9.1% TRAVEL 0.1277 C 6 -- C 7 14.1% 0.0% RED. MASS 0.3675 C 7 -- H17 13.7% 14.3% C 6 -- H15 13.7% 14.4% VIBRATION 22 11A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1182.32 C 6 -- C 7 10.9% ( 40.5%) 100.0% T-DIPOLE 0.0649 C 2 -- C 6 8.3% 53.3% TRAVEL 0.1188 C 4 -- C 7 8.3% 53.1% RED. MASS 0.2690 C 6 -- H15 7.7% 3.8% VIBRATION 23 12A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1199.92 C 2 -- C 4 10.1% ( 52.5%) 100.0% T-DIPOLE 0.1522 C 4 -- C 5 9.4% 90.8% TRAVEL 0.0808 C 1 -- C 2 9.4% 90.8% RED. MASS 0.6337 C 1 -- C 5 6.8% 100.0% VIBRATION 24 12A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1242.77 C 2 -- C 4 10.3% ( 53.0%) 0.0% T-DIPOLE 0.0797 C 4 -- H13 10.1% 0.5% TRAVEL 0.0790 C 2 -- H12 10.1% 0.6% RED. MASS 1.4622 C 3 -- C 4 10.1% 96.2% C 2 -- C 3 10.1% 96.0% VIBRATION 25 13A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1269.84 C 2 -- C 6 9.1% ( 48.7%) 96.9% T-DIPOLE 0.1038 C 4 -- C 7 9.1% 96.9% TRAVEL 0.0808 C 2 -- C 4 8.4% 100.0% RED. MASS 1.1107 C 3 -- C 4 8.2% 33.3% VIBRATION 26 13A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1307.99 C 2 -- H12 14.4% ( 47.0%) 0.3% T-DIPOLE 0.0517 C 4 -- H13 14.4% 0.2% TRAVEL 0.1249 C 1 -- H 8 12.9% 0.0% RED. MASS 0.3617 C 5 -- H 9 12.9% 0.0% VIBRATION 27 14A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1330.25 C 3 -- H10 22.0% ( 59.3%) 0.0% T-DIPOLE 0.0679 C 3 -- H11 14.8% 0.0% TRAVEL 0.1079 C 2 -- C 3 8.2% 20.1% RED. MASS 0.6230 C 3 -- C 4 8.2% 20.4% 1 VIBRATION 28 14A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1345.20 C 2 -- C 4 12.1% ( 53.8%) 100.0% T-DIPOLE 0.1156 C 4 -- H13 10.9% 0.0% TRAVEL 0.0799 C 2 -- H12 10.9% 0.0% RED. MASS 1.5303 C 2 -- C 3 10.2% 47.3% C 3 -- C 4 10.2% 46.9% VIBRATION 29 15A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1373.90 C 1 -- C 2 8.3% ( 40.5%) 96.2% T-DIPOLE 0.2002 C 4 -- C 5 8.3% 96.4% TRAVEL 0.0851 C 7 -- H17 7.7% 0.1% RED. MASS 0.6723 C 6 -- H15 7.7% 0.1% VIBRATION 30 15A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1388.36 C 6 -- C 7 8.9% ( 42.0%) 100.0% T-DIPOLE 0.2357 C 2 -- C 4 8.6% 100.0% TRAVEL 0.0879 C 4 -- H13 7.7% 3.4% RED. MASS 0.7207 C 2 -- H12 7.7% 3.5% VIBRATION 31 16A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1406.02 C 1 -- C 2 7.9% ( 37.5%) 90.9% T-DIPOLE 0.0061 C 4 -- C 5 7.9% 90.6% TRAVEL 0.0896 C 6 -- H14 6.7% 0.0% RED. MASS 0.4793 C 7 -- H16 6.7% 0.0% VIBRATION 32 17A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1477.72 C 7 -- H17 21.2% ( 44.0%) 3.2% T-DIPOLE 0.1422 C 6 -- H15 21.2% 3.2% TRAVEL 0.1510 C 6 -- H14 20.9% 3.1% RED. MASS 0.2729 C 7 -- H16 20.9% 3.1% VIBRATION 33 16A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1487.41 C 6 -- H15 19.9% ( 43.3%) 3.4% T-DIPOLE 0.1920 C 7 -- H17 19.9% 3.4% TRAVEL 0.1451 C 7 -- H16 19.7% 3.4% RED. MASS 0.2647 C 6 -- H14 19.7% 3.5% VIBRATION 34 17A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1513.97 C 3 -- H11 41.2% ( 61.4%) 3.1% T-DIPOLE 0.1653 C 3 -- H10 40.6% 3.0% TRAVEL 0.1498 C 3 -- C 4 7.3% 56.0% RED. MASS 0.4972 C 2 -- C 3 7.3% 56.5% VIBRATION 35 18A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1718.82 C 1 -- C 5 45.6% (100.7%) 100.0% T-DIPOLE 0.0279 C 4 -- C 5 14.2% 11.6% TRAVEL 0.0574 C 1 -- C 2 14.2% 11.9% RED. MASS 5.2848 C 5 -- H 9 12.5% 16.4% C 1 -- H 8 12.5% 16.0% VIBRATION 36 18A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3247.22 C 7 -- H16 26.3% ( 53.2%) 97.6% T-DIPOLE 0.0272 C 6 -- H14 26.3% 97.6% TRAVEL 0.1177 C 7 -- H17 22.6% 96.8% RED. MASS 0.2554 C 6 -- H15 22.6% 96.7% 1 VIBRATION 37 19A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3264.06 C 6 -- H14 24.9% ( 51.4%) 97.7% T-DIPOLE 0.3247 C 7 -- H16 24.9% 97.7% TRAVEL 0.1171 C 6 -- H15 20.6% 96.6% RED. MASS 0.2256 C 7 -- H17 20.6% 96.7% VIBRATION 38 20A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3270.99 C 3 -- H10 46.4% ( 70.3%) 97.3% T-DIPOLE 0.3409 C 3 -- H11 44.6% 97.1% TRAVEL 0.1167 C 6 -- H14 1.9% 97.5% RED. MASS 0.4430 C 7 -- H16 1.9% 97.5% VIBRATION 39 19A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3319.41 C 7 -- H17 26.8% ( 51.2%) 97.3% T-DIPOLE 0.1829 C 6 -- H15 26.8% 97.3% TRAVEL 0.1263 C 7 -- H16 22.6% 96.1% RED. MASS 0.2429 C 6 -- H14 22.6% 96.1% VIBRATION 40 21A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3319.73 C 6 -- H15 27.2% ( 51.6%) 97.6% T-DIPOLE 0.2421 C 7 -- H17 27.2% 97.5% TRAVEL 0.1267 C 6 -- H14 22.0% 96.1% RED. MASS 0.2421 C 7 -- H16 22.0% 96.1% VIBRATION 41 22A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3336.57 C 3 -- H11 49.0% ( 69.3%) 96.9% T-DIPOLE 0.1813 C 3 -- H10 47.3% 96.6% TRAVEL 0.1258 C 2 -- H12 1.2% 99.8% RED. MASS 0.4624 C 4 -- H13 1.2% 99.7% VIBRATION 42 20A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3346.62 C 4 -- H13 48.0% ( 70.7%) 100.0% T-DIPOLE 0.1606 C 2 -- H12 48.0% 100.0% TRAVEL 0.1196 C 2 -- C 4 0.9% 0.0% RED. MASS 0.4634 C 4 -- C 7 0.5% 17.6% VIBRATION 43 23A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3348.75 C 2 -- H12 46.7% ( 69.7%) 100.0% T-DIPOLE 0.0948 C 4 -- H13 46.7% 100.0% TRAVEL 0.1187 C 3 -- H10 1.1% 96.6% RED. MASS 0.4393 C 2 -- C 4 1.1% 100.0% VIBRATION 44 21A" ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3466.90 C 5 -- H 9 49.0% ( 70.8%) 100.0% T-DIPOLE 0.2608 C 1 -- H 8 49.0% 100.0% TRAVEL 0.1172 C 1 -- C 5 0.9% 0.0% RED. MASS 0.4649 C 4 -- C 5 0.6% 28.0% VIBRATION 45 24A' ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3479.56 C 1 -- H 8 48.4% ( 70.5%) 100.0% T-DIPOLE 0.0574 C 5 -- H 9 48.4% 100.0% TRAVEL 0.1126 C 1 -- C 5 1.7% 100.0% RED. MASS 0.4644 C 1 -- C 2 0.7% 28.9% 1 TOTAL CPU TIME: 24.82 SECONDS == MOPAC DONE == JOB FINISHED