******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.00 CALC'D. * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * MMOK - APPLY MM CORRECTION TO CONH BARRIER * * * * CHARGE ON SYSTEM = -5 * * * * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES ***********************************************************************100BY100 AM1 MMOK GEO-OK PRECISE CHARGE=-5 created by wmopcrt() for mopac 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 O 1.45023 * 1 3 C 1.57425 * 110.80930 * 1 2 4 N 1.47029 * 114.50812 * 41.16094 * 3 1 2 5 H 1.00866 * 109.68902 * 58.87154 * 4 3 1 6 H 1.00921 * 110.10784 * -179.16842 * 4 3 1 7 H 1.00939 * 110.05413 * -63.11684 * 4 3 1 8 H 1.10472 * 107.76577 * 161.82991 * 3 1 2 9 C 1.54034 * 111.60671 * -79.57440 * 3 1 2 10 O 1.42594 * 110.78687 * -168.50556 * 9 3 1 11 H 0.96058 * 106.00404 * 61.79490 * 10 9 3 12 H 1.09640 * 106.62754 * 72.61170 * 9 3 1 13 C 1.53613 * 111.05339 * -46.69506 * 9 3 1 14 O 1.42416 * 110.24437 * -178.10616 * 13 9 3 15 H 0.96065 * 105.94656 * -62.19587 * 14 13 9 16 H 1.09795 * 106.18228 * -57.66155 * 13 9 3 17 C 1.54482 * 110.74948 * 56.69980 * 13 9 3 18 C 1.52776 * 114.24052 * 179.13500 * 17 13 9 19 O 1.42146 * 111.24513 * -66.91716 * 18 17 13 20 H 0.96044 * 106.03331 * -59.54471 * 19 18 17 21 H 1.10374 * 109.39833 * 171.46642 * 18 17 13 22 H 1.09737 * 110.51653 * 55.09016 * 18 17 13 23 H 1.10028 * 111.49754 * 55.82981 * 17 13 9 24 O 1.44336 * 106.87094 * -61.60160 * 17 13 9 25 H 1.10060 * 110.11493 * 122.11993 * 1 2 3 26 C 4.26706 * 137.23254 * -142.37257 * 2 1 3 27 N 1.46976 * 166.76230 * -40.27868 * 26 2 1 28 H 1.00788 * 109.81206 * -146.45328 * 27 26 25 29 H 1.01000 * 110.06389 * 122.04046 * 27 26 28 30 H 1.01093 * 110.05927 * -121.96334 * 27 26 28 31 C 1.55874 * 63.45783 * 33.84776 * 26 2 1 32 O 1.42568 * 110.42959 * 134.70114 * 31 26 2 33 H 0.96008 * 106.00216 * -60.90320 * 32 31 26 34 H 1.10965 * 109.29200 * -106.68394 * 31 26 2 35 C 1.55679 * 111.28987 * 14.26241 * 31 26 2 36 O 1.45844 * 108.63401 * -172.86554 * 35 31 26 37 H 1.10811 * 107.85383 * 66.67980 * 35 31 26 38 C 1.44796 * 116.88108 * -156.85324 * 2 1 3 39 H 1.11044 * 110.73384 * -26.80552 * 38 2 1 40 C 1.56227 * 108.19871 * -145.00380 * 38 2 1 41 N 1.46965 * 111.58582 * 63.94272 * 40 38 2 42 H 1.00800 * 109.80480 * -178.63273 * 41 40 38 43 H 1.01049 * 110.08068 * -56.62465 * 41 40 38 44 H 1.00955 * 110.08097 * 59.30255 * 41 40 38 45 H 1.10716 * 108.78453 * -54.45742 * 40 38 2 46 C 1.55064 * 110.64566 * -173.65815 * 40 38 2 47 H 1.10544 * 112.16266 * -179.19211 * 46 40 38 48 H 1.10663 * 107.88623 * -65.50018 * 46 40 38 49 H 1.10732 * 86.52846 * 146.37043 * 26 2 1 50 C 1.46350 * 119.97771 * -121.10143 * 36 35 31 51 C 1.54015 * 108.67668 * 127.45471 * 50 36 35 52 O 1.42485 * 111.05919 * -154.74161 * 51 50 36 53 H 0.95959 * 106.03198 * 65.09549 * 52 51 50 54 H 1.10597 * 112.56182 * -31.37131 * 51 50 36 55 C 1.53618 * 99.02627 * 87.08435 * 51 50 36 56 H 1.11324 * 107.28909 * -70.50873 * 55 51 50 57 C 1.51973 * 102.34774 * 42.71598 * 55 51 50 58 C 1.53416 * 115.20881 * -159.11309 * 57 55 51 59 O 1.41997 * 110.07210 * -176.92989 * 58 57 55 60 H 0.95875 * 105.95470 * 46.24819 * 59 58 57 61 H 1.10694 * 111.17830 * 61.22481 * 58 57 55 62 H 1.10329 * 109.90868 * -56.84170 * 58 57 55 63 H 1.10819 * 110.25999 * 76.62295 * 57 55 51 64 O 1.41939 * 102.21883 * -39.44393 * 57 55 51 65 H 1.10579 * 110.82792 * 0.02644 * 50 36 35 66 C 4.65070 * 135.72081 * 77.03906 * 62 58 57 67 O 1.42645 * 67.77259 * 156.46731 * 66 62 58 68 H 0.95984 * 106.02038 * 29.32156 * 67 66 62 69 C 1.55424 * 96.88175 * -95.38426 * 66 62 58 70 O 1.42568 * 108.54801 * 127.20472 * 69 66 62 71 H 0.95920 * 105.97652 * 56.63868 * 70 69 66 72 H 1.10156 * 107.48039 * -117.36222 * 69 66 62 73 C 1.56390 * 115.36389 * 4.89372 * 69 66 62 74 N 1.46989 * 110.33239 * -84.89054 * 73 69 66 75 H 1.00791 * 109.79790 * 62.68794 * 74 73 69 76 H 1.01071 * 110.03105 * -175.24199 * 74 73 69 77 H 1.00981 * 110.07509 * -59.34005 * 74 73 69 78 H 1.10231 * 107.71622 * 157.06762 * 73 69 66 79 C 1.55139 * 111.87085 * 41.51402 * 73 69 66 80 O 1.44883 * 114.04447 * -170.62763 * 79 73 69 81 H 1.09250 * 106.59092 * 74.86335 * 79 73 69 82 O 1.46743 * 110.41003 * -44.75235 * 79 73 69 83 C 1.45389 * 115.25416 * 60.72864 * 82 79 73 84 C 1.54015 * 110.96679 * 168.00368 * 83 82 79 85 N 1.47019 * 112.71161 * -60.48032 * 84 83 82 86 H 1.00746 * 109.79999 * 59.85598 * 85 84 83 87 H 1.01011 * 110.01527 * -62.16193 * 85 84 83 88 H 1.01020 * 110.02429 * -178.06500 * 85 84 83 89 H 1.10018 * 109.54559 * 61.47108 * 84 83 82 90 H 1.10544 * 110.17231 * 177.80349 * 84 83 82 91 H 1.10656 * 109.23355 * 50.13361 * 83 82 79 92 H 1.10558 * 152.73330 * 70.00566 * 66 62 58 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 O 1.4502 0.0000 0.0000 3 C -0.5593 1.4716 0.0000 4 N 0.1656 2.3995 -0.8805 5 H 0.1349 2.0608 -1.8301 6 H -0.2379 3.3225 -0.8192 7 H 1.1203 2.4986 -0.5682 8 H -1.6134 1.4315 -0.3281 9 C -0.5185 2.0938 1.4085 10 O -1.2622 3.3099 1.4462 11 H -2.1685 3.0728 1.2337 12 H 0.5347 2.3054 1.6276 13 C -1.0770 1.1210 2.4579 14 O -1.0719 1.7291 3.7457 15 H -0.1507 1.9121 3.9475 16 H -2.0995 0.8801 2.1385 17 C -0.3032 -0.2158 2.4317 18 C -0.7813 -1.2377 3.4618 19 O -0.5059 -0.8013 4.7863 20 H 0.4466 -0.6888 4.8359 21 H -0.2861 -2.2062 3.2746 22 H -1.8575 -1.4212 3.3507 23 H 0.7767 -0.0594 2.5733 24 O -0.4954 -0.7853 1.1194 25 H -0.3785 -0.5495 -0.8753 26 C 4.5828 -2.2948 -1.7690 27 N 5.4587 -3.3463 -2.3048 28 H 6.2975 -3.4081 -1.7494 29 H 4.9719 -4.2312 -2.3144 30 H 5.6854 -3.1501 -3.2703 31 C 3.2850 -2.1193 -2.6144 32 O 3.6102 -1.7864 -3.9620 33 H 4.0900 -0.9558 -3.9210 34 H 2.7221 -3.0755 -2.6246 35 C 2.3806 -0.9927 -2.0345 36 O 1.1150 -0.9917 -2.7593 37 H 2.9134 -0.0296 -2.1626 38 C 2.1049 -1.1875 -0.5077 39 H 1.4559 -2.0794 -0.3796 40 C 3.4099 -1.4168 0.3200 41 N 3.1127 -1.6950 1.7321 42 H 3.9722 -1.8161 2.2446 43 H 2.5665 -0.9419 2.1266 44 H 2.5333 -2.5181 1.8088 45 H 4.0214 -0.4945 0.2844 46 C 4.2390 -2.5827 -0.2782 47 H 5.1625 -2.7762 0.2977 48 H 3.6529 -3.5136 -0.1572 49 H 5.1584 -1.3499 -1.8135 50 C 0.6828 0.2097 -3.4745 51 C 0.3445 -0.1757 -4.9267 52 O 0.4833 0.9426 -5.7988 53 H 1.4158 1.1692 -5.7928 54 H 0.9615 -1.0153 -5.2977 55 C -1.1239 -0.5830 -4.7322 56 H -1.1292 -1.5385 -4.1609 57 C -1.6448 0.5086 -3.8121 58 C -2.9130 0.1509 -3.0264 59 O -3.3424 1.2665 -2.2600 60 H -3.3060 2.0213 -2.8500 61 H -2.7396 -0.7162 -2.3605 62 H -3.7180 -0.1377 -3.7235 63 H -1.8195 1.4416 -4.3842 64 O -0.5530 0.7008 -2.9257 65 H 1.4263 1.0210 -3.3654 66 C -4.7530 -3.9122 -6.2356 67 O -5.9024 -3.1116 -5.9660 68 H -5.5846 -2.2092 -5.8888 69 C -4.0952 -3.4392 -7.5620 70 O -3.1990 -4.4532 -8.0105 71 H -3.7233 -5.2524 -8.0906 72 H -4.8936 -3.3577 -8.3166 73 C -3.3201 -2.0835 -7.4792 74 N -4.2441 -0.9549 -7.6614 75 H -4.9232 -0.9460 -6.9166 76 H -3.7287 -0.0858 -7.6851 77 H -4.7014 -1.0228 -8.5592 78 H -2.5859 -2.0661 -8.3012 79 C -2.4870 -1.9728 -6.1752 80 O -1.9225 -0.6585 -5.9451 81 H -1.6171 -2.6209 -6.3049 82 O -3.2796 -2.4157 -5.0224 83 C -3.7332 -3.7960 -5.0750 84 C -4.2881 -4.2462 -3.7106 85 N -3.2854 -4.1733 -2.6380 86 H -2.9593 -3.2251 -2.5395 87 H -2.5159 -4.7954 -2.8411 88 H -3.6818 -4.5065 -1.7706 89 H -5.1544 -3.6234 -3.4420 90 H -4.6650 -5.2833 -3.7758 91 H -2.8745 -4.4532 -5.3101 92 H -5.0835 -4.9618 -6.3416 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =128 INTERATOMIC DISTANCES 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ C 1 0.000000 O 2 1.450233 0.000000 C 3 1.574254 2.490700 0.000000 N 4 2.561315 2.860652 1.470290 0.000000 H 5 2.759418 3.053874 2.044126 1.008659 0.000000 H 6 3.430296 3.815769 2.049512 1.009208 1.659182 0.000000 H 7 2.796571 2.583541 2.049012 1.009393 1.659843 1.608256 H 8 2.181737 3.397460 1.104719 2.099235 2.389308 2.389366 C 9 2.576193 3.200611 1.540340 2.408494 3.304015 2.559506 O 10 3.826217 4.517097 2.442325 2.877634 3.774426 2.486242 H 11 3.958079 4.905027 2.583718 3.220438 3.964491 2.829199 H 12 2.872295 2.966880 2.131019 2.536901 3.489350 2.760149 C 13 2.908261 3.699319 2.536211 3.784677 4.554051 4.036167 O 14 4.262531 4.835421 3.789386 4.835559 5.714565 4.906435 H 15 4.388823 4.669253 3.992991 4.862878 5.786606 4.971809 H 16 3.123357 4.236502 2.700915 4.068529 4.704895 4.263634 C 17 2.459974 3.005654 2.970809 4.246170 4.851545 4.805434 C 18 3.758499 4.300650 4.401512 5.742935 6.302676 6.278371 O 19 4.879245 5.232370 5.298854 6.542895 7.237392 6.964226 H 20 4.905094 4.986764 5.391188 6.503394 7.217565 6.967051 H 21 3.958761 4.313332 4.931841 6.219397 6.666479 6.879530 H 22 4.086180 4.918090 4.613044 6.049222 6.552422 6.520257 H 23 2.688649 2.660679 3.278828 4.283554 4.929242 4.896566 O 24 1.454413 2.378090 2.520095 3.818370 4.147010 4.549660 H 25 1.100602 2.100555 2.209853 2.998761 2.826462 3.874976 C 26 5.421878 4.267062 6.614739 6.506695 6.225553 7.462876 N 27 6.804953 5.707695 8.046117 7.941055 7.602917 8.895587 H 28 7.371138 6.178292 8.595720 8.490212 8.239660 9.427493 H 29 6.926743 5.971767 8.274802 8.314072 7.951125 9.297147 H 30 7.276097 6.209227 8.429139 8.183998 7.748226 9.109776 C 31 4.702989 3.833170 5.874375 5.758245 5.292594 6.726627 O 32 5.649976 4.853256 6.610317 6.235620 5.605646 7.126433 H 33 5.745931 4.822454 6.548421 5.991968 5.395725 6.830483 H 34 4.874116 4.238507 6.191257 6.289156 5.805694 7.277072 C 35 3.285093 2.447494 4.342183 4.212499 3.795854 5.191781 O 36 3.136929 2.951195 4.060116 3.991443 3.337917 4.920051 H 37 3.628445 2.611253 4.357714 3.885203 3.492833 4.792897 C 38 2.469546 1.447963 3.798215 4.094755 4.022594 5.091810 H 39 2.566660 2.113799 4.100547 4.687927 4.581506 5.678314 C 40 3.706408 2.439313 4.919329 5.150892 5.238547 6.088188 N 41 3.944889 2.938884 5.148842 5.681229 5.971801 6.550665 H 42 4.910707 3.833663 6.031702 6.482946 6.808704 7.315586 1 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ H 43 3.463566 2.579815 4.485228 5.096254 5.530251 5.892987 H 44 4.003774 3.284157 5.362197 6.084537 6.321403 6.978473 H 45 4.061631 2.633661 4.992853 4.959805 5.109300 5.824867 C 46 4.971604 3.811171 6.287916 6.463612 6.388568 7.430155 H 47 5.869164 4.645067 7.132351 7.290083 7.293843 8.222281 H 48 5.070872 4.149917 6.528313 6.902861 6.800614 7.893612 H 49 5.632091 4.343013 6.628842 6.313267 6.071944 7.206975 C 50 3.547128 3.564387 3.899590 3.433817 2.535816 4.193724 C 51 4.941885 5.052349 5.272835 4.799507 3.825521 5.426602 O 52 5.894756 5.953945 5.915486 5.139374 4.137908 5.566018 H 53 6.076808 5.909690 6.127677 5.216031 4.258888 5.666362 H 54 5.479084 5.416169 6.046661 5.639609 4.708404 6.349110 C 55 4.898600 5.418409 5.189745 5.039168 4.122651 5.599052 H 56 4.577710 5.131645 5.167084 5.286349 4.470549 5.965838 C 57 4.182882 4.936640 4.078977 3.930294 3.083047 4.342232 C 58 4.203249 5.312203 4.055028 4.374755 3.790615 4.699690 O 59 4.228807 5.447974 3.590984 3.936010 3.592700 3.992611 H 60 4.810134 5.901643 3.996117 4.009147 3.589090 3.902601 H 61 3.686535 4.862082 3.887477 4.509793 4.031910 4.994584 H 62 5.263728 6.371337 5.141167 5.440745 4.823205 5.702535 H 63 4.960788 5.655967 4.561781 4.139260 3.275115 4.329916 O 64 3.058894 3.614421 3.025550 2.754042 1.877019 3.377872 H 65 3.795069 3.516950 3.933340 3.108727 2.259574 3.814353 C 66 8.762399 9.626463 9.244214 9.628447 8.886915 10.102718 O 67 8.950616 9.966770 9.227546 9.646476 8.961524 9.998703 H 68 8.411052 9.436461 8.572024 8.909932 8.210885 9.213448 C 69 9.261941 9.988235 9.685206 9.843149 8.999969 10.298823 O 70 9.707366 10.276900 10.307248 10.445883 9.578335 10.997483 H 71 10.339638 10.945798 10.985459 11.209806 10.371222 11.770731 H 72 10.217007 10.985636 10.548641 10.678734 9.834660 11.068480 C 73 8.444076 9.112380 8.729198 8.705709 7.811812 9.114823 N 74 8.810305 9.593463 8.840983 8.756574 7.891421 9.008975 H 75 8.542388 9.452780 8.528079 8.574506 7.778048 8.794916 H 76 8.542357 9.267683 8.457665 8.224645 7.336003 8.422783 H 77 9.818801 10.590011 9.830499 9.713974 8.841902 9.935379 H 78 8.936740 9.458792 9.248350 9.087259 8.143027 9.514728 C 79 6.943345 7.584632 7.328899 7.361153 6.482602 7.860365 O 80 6.282782 6.866775 6.460591 6.273811 5.344176 6.705253 H 81 7.016777 7.485225 7.590668 7.602983 6.709013 8.204772 O 82 6.466517 7.309677 6.909090 7.225680 6.472158 7.736019 C 83 7.355421 8.187391 7.973519 8.436736 7.732668 9.000148 C 84 7.084256 8.045334 7.769528 8.485848 7.929536 9.058130 N 85 5.930315 6.841116 6.801073 7.628809 7.156438 8.293485 H 86 5.060427 6.024486 5.853899 6.644804 6.165922 7.296390 H 87 6.115374 6.840932 7.153699 7.924711 7.420024 8.670550 H 88 6.082682 7.055575 6.972962 7.955305 7.596054 8.605750 H 89 7.179466 8.282396 7.676057 8.434394 7.930063 8.904919 1 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ H 90 7.995775 8.919992 8.760265 9.525900 8.986728 10.119359 H 91 7.502761 8.168967 8.286179 8.707641 7.974925 9.358524 H 92 9.522546 10.369509 10.103187 10.562501 9.843986 11.072868 1 0 H 7 H 8 C 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 7 0.000000 H 8 2.944341 0.000000 C 9 2.599327 2.157055 0.000000 O 10 3.223651 2.607552 1.425941 0.000000 H 11 3.793755 2.332581 1.926477 0.960584 0.000000 H 12 2.280705 3.033589 1.096396 2.066593 2.837487 0.000000 C 13 3.985346 2.854107 1.536129 2.418523 2.549404 2.165618 O 14 4.899694 4.120368 2.429387 2.796956 3.052538 2.720208 H 15 4.727643 4.544358 2.572001 3.073478 3.575416 2.450797 H 16 4.506858 2.573716 2.122564 2.661555 2.372938 3.038290 C 17 4.288698 3.470806 2.535275 3.784356 3.965989 2.775792 C 18 5.815169 4.709586 3.922264 4.997440 5.046632 4.201150 O 19 6.496513 5.689395 4.448839 5.350790 5.513054 4.551098 H 20 6.310091 5.950293 4.519051 5.513611 5.827840 4.389340 H 21 6.235321 5.289001 4.693222 5.892599 5.964518 4.872446 H 22 6.291956 4.661606 4.233225 5.134627 4.977301 4.751740 H 23 4.065757 4.043957 2.769651 4.096329 4.503257 2.558403 O 24 4.030212 2.873995 2.893744 4.179206 4.206833 3.297310 H 25 3.410498 2.397685 3.496034 4.589643 4.557713 3.905003 C 26 6.033826 7.372497 7.441693 8.712798 9.132692 7.006089 N 27 7.483378 8.760702 8.894426 10.175738 10.578289 8.464755 H 28 7.942795 9.382115 9.311349 10.606229 11.071298 8.789675 H 29 7.948282 8.909486 9.165755 10.482118 10.813109 8.829288 H 30 7.749183 9.106065 9.374335 10.594612 10.986087 8.960025 C 31 5.495334 6.467657 6.957104 8.163466 8.456189 6.718461 O 32 6.006597 7.130684 7.806694 8.885995 9.165189 7.579289 H 33 5.656292 7.151014 7.677353 8.697618 9.053689 7.352744 H 34 6.153504 6.662125 7.313636 8.556817 8.752477 7.198658 C 35 3.990972 4.974007 5.457618 6.625512 6.921249 5.262718 O 36 4.121103 4.384867 5.436829 6.468439 6.576133 5.518415 H 37 3.485587 5.098249 5.388837 6.450666 6.854594 5.047416 C 38 3.815866 4.551667 4.617514 5.948275 6.280515 4.384740 H 39 4.594181 4.663696 4.950922 6.306053 6.502632 4.909643 C 40 4.621909 5.810941 5.379810 6.740867 7.218761 4.881822 N 41 5.181425 6.029550 5.257903 6.653596 7.132382 4.760275 H 42 5.887451 6.954490 6.012781 7.369722 7.914008 5.402256 H 43 4.603247 5.397193 4.387301 5.761892 6.271732 3.862907 H 44 5.728351 6.112358 5.544712 6.964410 7.327719 5.224346 H 45 4.254640 5.986262 5.345444 6.613596 7.207043 4.669144 C 46 5.969122 7.096981 6.881059 8.243769 8.679088 6.422467 H 47 6.701687 8.000567 7.564696 8.923904 9.424956 7.000559 H 48 6.536789 7.226162 7.162079 8.560912 8.899645 6.838855 H 49 5.715648 7.469978 7.380256 8.576939 9.084589 6.825077 C 50 3.725165 4.082290 5.369909 6.132411 6.204344 5.517704 C 51 5.172105 5.250153 6.784546 7.439368 7.403960 7.010812 O 52 5.494238 5.879141 7.367077 7.819245 7.811947 7.550615 1 0 H 7 H 8 C 9 O 10 H 11 H 12 ------------------------------------------------------------------------------ H 53 5.399202 6.253609 7.513608 8.009767 8.114334 7.558413 H 54 5.894123 6.108482 7.538495 8.314487 8.316709 7.692115 C 55 5.645485 4.867670 6.726014 7.303801 7.074455 7.179192 H 56 5.853757 4.873047 6.677202 7.413780 7.172614 7.145054 C 57 4.704159 3.604374 5.571002 5.970178 5.684166 6.129414 C 58 5.274646 3.257302 5.401523 5.719089 5.219213 6.179680 O 59 4.929051 2.597855 4.702764 4.715702 4.104445 5.587881 H 60 5.002610 3.093974 5.090134 4.928910 4.367617 5.905959 H 61 5.333521 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TIME: 1.12 TIME LEFT: 3461.1 GRAD.: 247.975 HEAT:-231.1176 CYCLE: 104 TIME: 1.67 TIME LEFT: 3459.5 GRAD.: 250.514 HEAT:-231.2056 CYCLE: 105 TIME: 1.26 TIME LEFT: 3458.2 GRAD.: 61.455 HEAT:-231.8638 CYCLE: 106 TIME: 1.05 TIME LEFT: 3457.1 GRAD.: 164.804 HEAT:-232.4865 CYCLE: 107 TIME: 1.71 TIME LEFT: 3455.4 GRAD.: 193.974 HEAT:-232.5646 CYCLE: 108 TIME: 1.66 TIME LEFT: 3453.8 GRAD.: 187.407 HEAT:-232.7963 CYCLE: 109 TIME: 1.68 TIME LEFT: 3452.1 GRAD.: 183.225 HEAT:-232.9147 CYCLE: 110 TIME: 1.77 TIME LEFT: 3450.3 GRAD.: 203.875 HEAT:-233.3206 CYCLE: 111 TIME: 1.71 TIME LEFT: 3448.6 GRAD.: 209.927 HEAT:-233.3679 CYCLE: 112 TIME: 1.67 TIME LEFT: 3446.9 GRAD.: 195.229 HEAT:-233.5089 CYCLE: 113 TIME: 1.61 TIME LEFT: 3445.3 GRAD.: 137.389 HEAT:-233.7754 CYCLE: 114 TIME: 1.71 TIME LEFT: 3443.6 GRAD.: 149.702 HEAT:-233.7914 CYCLE: 115 TIME: 1.66 TIME LEFT: 3442.0 GRAD.: 137.042 HEAT:-233.8756 CYCLE: 116 TIME: 1.13 TIME LEFT: 3440.8 GRAD.: 87.544 HEAT:-234.3405 CYCLE: 117 TIME: 1.15 TIME LEFT: 3439.7 GRAD.: 53.475 HEAT:-234.5354 CYCLE: 118 TIME: 1.09 TIME LEFT: 3438.6 GRAD.: 113.174 HEAT:-234.8795 CYCLE: 119 TIME: 1.72 TIME LEFT: 3436.9 GRAD.: 194.660 HEAT:-234.9724 CYCLE: 120 TIME: 1.64 TIME LEFT: 3435.2 GRAD.: 234.254 HEAT:-235.1694 CYCLE: 121 TIME: 1.28 TIME LEFT: 3434.0 GRAD.: 58.212 HEAT:-235.6211 CYCLE: 122 TIME: 0.72 TIME LEFT: 3433.2 GRAD.: 379.808 HEAT:-235.9098 CYCLE: 123 TIME: 1.33 TIME LEFT: 3431.9 GRAD.: 151.579 HEAT:-236.8512 CYCLE: 124 TIME: 1.70 TIME LEFT: 3430.2 GRAD.: 180.510 HEAT:-236.8911 CYCLE: 125 TIME: 1.67 TIME LEFT: 3428.5 GRAD.: 194.199 HEAT:-237.0872 CYCLE: 126 TIME: 1.72 TIME LEFT: 3426.8 GRAD.: 197.288 HEAT:-237.1378 CYCLE: 127 TIME: 1.66 TIME LEFT: 3425.2 GRAD.: 174.681 HEAT:-237.3366 CYCLE: 128 TIME: 1.67 TIME LEFT: 3423.5 GRAD.: 179.419 HEAT:-237.4365 CYCLE: 129 TIME: 1.64 TIME LEFT: 3421.9 GRAD.: 196.609 HEAT:-237.5512 CYCLE: 130 TIME: 1.66 TIME LEFT: 3420.2 GRAD.: 196.736 HEAT:-237.6067 CYCLE: 131 TIME: 1.25 TIME LEFT: 3418.9 GRAD.: 47.521 HEAT:-238.1896 CYCLE: 132 TIME: 1.72 TIME LEFT: 3417.2 GRAD.: 131.191 HEAT:-238.6426 CYCLE: 133 TIME: 1.13 TIME LEFT: 3416.1 GRAD.: 125.218 HEAT:-238.7412 CYCLE: 134 TIME: 1.17 TIME LEFT: 3414.9 GRAD.: 113.188 HEAT:-238.8098 CYCLE: 135 TIME: 1.25 TIME LEFT: 3413.7 GRAD.: 121.568 HEAT:-238.9158 CYCLE: 136 TIME: 1.15 TIME LEFT: 3412.5 GRAD.: 118.042 HEAT:-239.1168 CYCLE: 137 TIME: 1.13 TIME LEFT: 3411.4 GRAD.: 115.429 HEAT:-239.3081 CYCLE: 138 TIME: 1.30 TIME LEFT: 3410.1 GRAD.: 83.150 HEAT:-239.6979 CYCLE: 139 TIME: 1.15 TIME LEFT: 3408.9 GRAD.: 83.672 HEAT:-240.0048 CYCLE: 140 TIME: 1.11 TIME LEFT: 3407.8 GRAD.: 83.929 HEAT:-240.3981 CYCLE: 141 TIME: 1.13 TIME LEFT: 3406.7 GRAD.: 62.178 HEAT:-240.7724 CYCLE: 142 TIME: 1.16 TIME LEFT: 3405.5 GRAD.: 55.922 HEAT:-241.0644 CYCLE: 143 TIME: 1.11 TIME LEFT: 3404.4 GRAD.: 54.987 HEAT:-241.3247 CYCLE: 144 TIME: 1.11 TIME LEFT: 3403.3 GRAD.: 58.174 HEAT:-241.7237 CYCLE: 145 TIME: 1.15 TIME LEFT: 3402.2 GRAD.: 56.660 HEAT:-242.0056 CYCLE: 146 TIME: 1.16 TIME LEFT: 3401.0 GRAD.: 64.489 HEAT:-242.3236 CYCLE: 147 TIME: 1.12 TIME LEFT: 3399.9 GRAD.: 64.675 HEAT:-242.8795 CYCLE: 148 TIME: 1.16 TIME LEFT: 3398.7 GRAD.: 79.696 HEAT:-243.5319 CYCLE: 149 TIME: 1.26 TIME LEFT: 3397.5 GRAD.: 117.595 HEAT:-244.3630 CYCLE: 150 TIME: 1.22 TIME LEFT: 3396.2 GRAD.: 89.652 HEAT:-245.3844 CYCLE: 151 TIME: 1.11 TIME LEFT: 3395.1 GRAD.: 98.977 HEAT:-246.3188 CYCLE: 152 TIME: 1.12 TIME LEFT: 3394.0 GRAD.: 98.919 HEAT:-246.9343 CYCLE: 153 TIME: 1.15 TIME LEFT: 3392.9 GRAD.: 98.599 HEAT:-247.9564 CYCLE: 154 TIME: 0.73 TIME LEFT: 3392.1 GRAD.: 121.440 HEAT:-249.1086 CYCLE: 155 TIME: 0.71 TIME LEFT: 3391.4 GRAD.: 156.614 HEAT:-249.2119 CYCLE: 156 TIME: 0.73 TIME LEFT: 3390.7 GRAD.: 230.925 HEAT:-249.9310 CYCLE: 157 TIME: 1.17 TIME LEFT: 3389.5 GRAD.: 204.890 HEAT:-251.7708 CYCLE: 158 TIME: 1.12 TIME LEFT: 3388.4 GRAD.: 137.910 HEAT:-253.6476 CYCLE: 159 TIME: 1.10 TIME LEFT: 3387.3 GRAD.: 116.246 HEAT:-255.4733 CYCLE: 160 TIME: 1.12 TIME LEFT: 3386.2 GRAD.: 133.328 HEAT:-257.0958 CYCLE: 161 TIME: 1.12 TIME LEFT: 3385.1 GRAD.: 93.421 HEAT:-258.1425 CYCLE: 162 TIME: 1.14 TIME LEFT: 3383.9 GRAD.: 139.330 HEAT:-259.4372 CYCLE: 163 TIME: 1.10 TIME LEFT: 3382.8 GRAD.: 110.194 HEAT:-260.1718 CYCLE: 164 TIME: 1.19 TIME LEFT: 3381.6 GRAD.: 69.408 HEAT:-261.1521 CYCLE: 165 TIME: 0.73 TIME LEFT: 3380.9 GRAD.: 118.281 HEAT:-261.6805 CYCLE: 166 TIME: 1.72 TIME LEFT: 3379.2 GRAD.: 214.634 HEAT:-261.9380 CYCLE: 167 TIME: 1.12 TIME LEFT: 3378.1 GRAD.: 217.800 HEAT:-262.1695 CYCLE: 168 TIME: 1.10 TIME LEFT: 3377.0 GRAD.: 198.962 HEAT:-262.6239 CYCLE: 169 TIME: 1.26 TIME LEFT: 3375.7 GRAD.: 155.282 HEAT:-262.9136 CYCLE: 170 TIME: 1.24 TIME LEFT: 3374.5 GRAD.: 108.033 HEAT:-263.3202 CYCLE: 171 TIME: 1.24 TIME LEFT: 3373.2 GRAD.: 111.536 HEAT:-263.6801 CYCLE: 172 TIME: 1.26 TIME LEFT: 3372.0 GRAD.: 122.033 HEAT:-263.8579 CYCLE: 173 TIME: 1.24 TIME LEFT: 3370.7 GRAD.: 158.036 HEAT:-264.0892 CYCLE: 174 TIME: 1.15 TIME LEFT: 3369.6 GRAD.: 147.954 HEAT:-264.2717 CYCLE: 175 TIME: 1.14 TIME LEFT: 3368.4 GRAD.: 108.610 HEAT:-264.8977 CYCLE: 176 TIME: 1.13 TIME LEFT: 3367.3 GRAD.: 116.327 HEAT:-265.0767 CYCLE: 177 TIME: 1.10 TIME LEFT: 3366.2 GRAD.: 116.135 HEAT:-265.3323 CYCLE: 178 TIME: 1.16 TIME LEFT: 3365.1 GRAD.: 82.673 HEAT:-265.5982 CYCLE: 179 TIME: 1.15 TIME LEFT: 3363.9 GRAD.: 98.072 HEAT:-265.7806 CYCLE: 180 TIME: 1.11 TIME LEFT: 3362.8 GRAD.: 60.341 HEAT:-266.1034 CYCLE: 181 TIME: 1.11 TIME LEFT: 3361.7 GRAD.: 70.423 HEAT:-266.5674 CYCLE: 182 TIME: 1.07 TIME LEFT: 3360.6 GRAD.: 126.542 HEAT:-267.1420 CYCLE: 183 TIME: 1.72 TIME LEFT: 3358.9 GRAD.: 179.861 HEAT:-267.2425 CYCLE: 184 TIME: 1.53 TIME LEFT: 3357.4 GRAD.: 182.022 HEAT:-267.2741 CYCLE: 185 TIME: 1.71 TIME LEFT: 3355.6 GRAD.: 115.133 HEAT:-267.3504 CYCLE: 186 TIME: 1.64 TIME LEFT: 3354.0 GRAD.: 107.679 HEAT:-267.4209 CYCLE: 187 TIME: 1.61 TIME LEFT: 3352.4 GRAD.: 97.367 HEAT:-267.5692 CYCLE: 188 TIME: 1.42 TIME LEFT: 3351.0 GRAD.: 81.323 HEAT:-267.6959 HEAT OF FORMATION TEST SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 189 TIME: 2.58 TIME LEFT: 3348.4 GRAD.: 140.647 HEAT:-267.6966 CYCLE: 190 TIME: 1.61 TIME LEFT: 3346.8 GRAD.: 135.047 HEAT:-267.7593 CYCLE: 191 TIME: 1.26 TIME LEFT: 3345.5 GRAD.: 127.485 HEAT:-267.8602 CYCLE: 192 TIME: 1.67 TIME LEFT: 3343.9 GRAD.: 124.115 HEAT:-267.9335 CYCLE: 193 TIME: 1.69 TIME LEFT: 3342.2 GRAD.: 120.740 HEAT:-268.0211 CYCLE: 194 TIME: 1.39 TIME LEFT: 3340.8 GRAD.: 119.457 HEAT:-268.1677 CYCLE: 195 TIME: 1.33 TIME LEFT: 3339.5 GRAD.: 113.673 HEAT:-268.2869 CYCLE: 196 TIME: 0.98 TIME LEFT: 3338.5 GRAD.: 118.320 HEAT:-268.3767 CYCLE: 197 TIME: 2.07 TIME LEFT: 3336.4 GRAD.: 136.699 HEAT:-268.4066 CYCLE: 198 TIME: 1.53 TIME LEFT: 3334.9 GRAD.: 131.885 HEAT:-268.4883 CYCLE: 199 TIME: 1.87 TIME LEFT: 3333.0 GRAD.: 129.431 HEAT:-268.5583 CYCLE: 200 TIME: 2.13 TIME LEFT: 3330.9 GRAD.: 130.352 HEAT:-268.6009 CYCLE: 201 TIME: 1.15 TIME LEFT: 3329.7 GRAD.: 122.111 HEAT:-268.6670 CYCLE: 202 TIME: 1.22 TIME LEFT: 3328.5 GRAD.: 124.474 HEAT:-268.6861 CYCLE: 203 TIME: 1.32 TIME LEFT: 3327.2 GRAD.: 48.818 HEAT:-269.1957 CYCLE: 204 TIME: 2.14 TIME LEFT: 3325.0 GRAD.: 111.920 HEAT:-269.2118 CYCLE: 205 TIME: 2.30 TIME LEFT: 3322.7 GRAD.: 121.989 HEAT:-269.2403 CYCLE: 206 TIME: 2.01 TIME LEFT: 3320.7 GRAD.: 112.508 HEAT:-269.2807 CYCLE: 207 TIME: 2.70 TIME LEFT: 3318.0 GRAD.: 99.595 HEAT:-269.3374 CYCLE: 208 TIME: 2.09 TIME LEFT: 3315.9 GRAD.: 90.627 HEAT:-269.3590 CYCLE: 209 TIME: 1.55 TIME LEFT: 3314.4 GRAD.: 82.498 HEAT:-244.6745 CYCLE: 210 TIME: 1.62 TIME LEFT: 3312.8 GRAD.: 103.106 HEAT:-245.3738 CYCLE: 211 TIME: 1.51 TIME LEFT: 3311.3 GRAD.: 75.250 HEAT:-251.1869 CYCLE: 212 TIME: 1.30 TIME LEFT: 3310.0 GRAD.: 109.570 HEAT:-245.3520 CYCLE: 213 TIME: 1.31 TIME LEFT: 3308.6 GRAD.: 138.437 HEAT:-246.4262 CYCLE: 214 TIME: 1.30 TIME LEFT: 3307.4 GRAD.: 83.092 HEAT:-247.6590 CYCLE: 215 TIME: 0.78 TIME LEFT: 3306.6 GRAD.: 52.372 HEAT:-269.6808 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 216 TIME: 1.74 TIME LEFT: 3304.8 GRAD.: 68.276 HEAT:-269.6903 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 217 TIME: 1.71 TIME LEFT: 3303.1 GRAD.: 81.184 HEAT:-269.7027 CYCLE: 218 TIME: 1.24 TIME LEFT: 3301.9 GRAD.: 83.076 HEAT:-269.7185 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 219 TIME: 2.43 TIME LEFT: 3299.5 GRAD.: 88.354 HEAT:-269.7239 CYCLE: 220 TIME: 2.38 TIME LEFT: 3297.1 GRAD.: 106.550 HEAT:-269.7759 CYCLE: 221 TIME: 2.54 TIME LEFT: 3294.5 GRAD.: 94.122 HEAT:-269.8392 CYCLE: 222 TIME: 2.50 TIME LEFT: 3292.0 GRAD.: 103.448 HEAT:-269.8928 CYCLE: 223 TIME: 2.57 TIME LEFT: 3289.5 GRAD.: 100.173 HEAT:-270.0807 CYCLE: 224 TIME: 2.14 TIME LEFT: 3287.3 GRAD.: 121.268 HEAT:-270.1266 CYCLE: 225 TIME: 1.71 TIME LEFT: 3285.6 GRAD.: 132.847 HEAT:-270.1487 CYCLE: 226 TIME: 2.06 TIME LEFT: 3283.6 GRAD.: 145.627 HEAT:-270.5925 CYCLE: 227 TIME: 1.90 TIME LEFT: 3281.6 GRAD.: 152.778 HEAT:-270.6120 CYCLE: 228 TIME: 2.22 TIME LEFT: 3279.4 GRAD.: 153.786 HEAT:-270.6455 CYCLE: 229 TIME: 2.21 TIME LEFT: 3277.2 GRAD.: 153.352 HEAT:-270.7149 CYCLE: 230 TIME: 2.45 TIME LEFT: 3274.8 GRAD.: 126.903 HEAT:-270.8409 CYCLE: 231 TIME: 2.76 TIME LEFT: 3272.0 GRAD.: 111.499 HEAT:-270.9191 CYCLE: 232 TIME: 2.72 TIME LEFT: 3269.3 GRAD.: 115.543 HEAT:-270.9483 CYCLE: 233 TIME: 1.80 TIME LEFT: 3267.5 GRAD.: 116.002 HEAT:-271.0063 CYCLE: 234 TIME: 0.68 TIME LEFT: 3266.8 GRAD.: 81.077 HEAT:-271.8404 CYCLE: 235 TIME: 2.45 TIME LEFT: 3264.4 GRAD.: 75.734 HEAT:-271.8959 CYCLE: 236 TIME: 1.96 TIME LEFT: 3262.4 GRAD.: 34.055 HEAT:-272.1588 CYCLE: 237 TIME: 1.23 TIME LEFT: 3261.2 GRAD.: 44.270 HEAT:-272.2584 CYCLE: 238 TIME: 1.22 TIME LEFT: 3260.0 GRAD.: 112.661 HEAT:-272.6523 CYCLE: 239 TIME: 2.16 TIME LEFT: 3257.8 GRAD.: 128.392 HEAT:-272.7169 CYCLE: 240 TIME: 1.67 TIME LEFT: 3256.1 GRAD.: 101.099 HEAT:-272.8826 CYCLE: 241 TIME: 2.55 TIME LEFT: 3253.6 GRAD.: 113.455 HEAT:-272.9000 CYCLE: 242 TIME: 2.44 TIME LEFT: 3251.1 GRAD.: 35.241 HEAT:-273.0667 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 243 TIME: 2.52 TIME LEFT: 3248.6 GRAD.: 77.985 HEAT:-273.0707 CYCLE: 244 TIME: 1.24 TIME LEFT: 3247.4 GRAD.: 73.833 HEAT:-273.0961 CYCLE: 245 TIME: 1.48 TIME LEFT: 3245.9 GRAD.: 68.352 HEAT:-273.1517 CYCLE: 246 TIME: 1.86 TIME LEFT: 3244.0 GRAD.: 95.096 HEAT:-273.1783 CYCLE: 247 TIME: 2.46 TIME LEFT: 3241.6 GRAD.: 94.651 HEAT:-273.2006 TEST ON X SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 CYCLE: 248 TIME: 1.21 TIME LEFT: 3240.4 GRAD.: 91.945 HEAT:-273.2141 CYCLE: 249 TIME: 2.51 TIME LEFT: 3237.9 GRAD.: 93.782 HEAT:-273.2528 CYCLE: 250 TIME: 1.17 TIME LEFT: 3236.7 GRAD.: 45.228 HEAT:-273.5395 CYCLE: 251 TIME: 2.40 TIME LEFT: 3234.3 GRAD.: 66.649 HEAT:-273.5508 CYCLE: 252 TIME: 2.05 TIME LEFT: 3232.2 GRAD.: 79.141 HEAT:-273.5826 CYCLE: 253 TIME: 1.17 TIME LEFT: 3231.1 GRAD.: 102.506 HEAT:-273.6835 CYCLE: 254 TIME: 2.27 TIME LEFT: 3228.8 GRAD.: 100.917 HEAT:-273.6996 CYCLE: 255 TIME: 1.77 TIME LEFT: 3227.0 GRAD.: 29.455 HEAT:-273.9501 CYCLE: 256 TIME: 1.18 TIME LEFT: 3225.8 GRAD.: 47.049 HEAT:-274.1540 CYCLE: 257 TIME: 1.05 TIME LEFT: 3224.8 GRAD.: 80.207 HEAT:-274.3196 CYCLE: 258 TIME: 1.87 TIME LEFT: 3222.9 GRAD.: 71.850 HEAT:-274.3506 CYCLE: 259 TIME: 0.67 TIME LEFT: 3222.2 GRAD.: 103.338 HEAT:-264.0347 CYCLE: 260 TIME: 1.29 TIME LEFT: 3221.0 GRAD.: 71.715 HEAT:-213.6443 CYCLE: 261 TIME: 1.32 TIME LEFT: 3219.6 GRAD.: 66.285 HEAT:-250.7247 CYCLE: 262 TIME: 1.33 TIME LEFT: 3218.3 GRAD.: 53.290 HEAT:-236.5003 CYCLE: 263 TIME: 1.34 TIME LEFT: 3217.0 GRAD.: 693.693 HEAT:-238.0468 CYCLE: 264 TIME: 0.67 TIME LEFT: 3216.3 GRAD.: 629.336 HEAT:-219.9908 CYCLE: 265 TIME: 1.31 TIME LEFT: 3215.0 GRAD.: 269.326 HEAT:-193.7736 CYCLE: 266 TIME: 1.32 TIME LEFT: 3213.7 GRAD.: 48.943 HEAT:-13.11135 CYCLE: 267 TIME: 1.35 TIME LEFT: 3212.3 GRAD.: 158.258 HEAT:-133.3316 CYCLE: 268 TIME: 1.31 TIME LEFT: 3211.0 GRAD.: 207.432 HEAT:-56.15282 CYCLE: 269 TIME: 1.30 TIME LEFT: 3209.7 GRAD.: 185.451 HEAT:-55.60292 HEAT OF FORMATION IS ESSENTIALLY STATIONARY ------------------------------------------------------------------------------- AM1 MMOK GEO-OK PRECISE CHARGE=-5 created by wmopcrt() for mopac PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION VERSION 6.00 FINAL HEAT OF FORMATION = -58.54451 KCAL TOTAL ENERGY = -9141.94952 EV ELECTRONIC ENERGY = -91332.11107 EV CORE-CORE REPULSION = 82190.16155 EV GRADIENT NORM = 170.81616 IONIZATION POTENTIAL = -4.50782 NO. OF FILLED LEVELS = 128 MOLECULAR WEIGHT = 620.673 SCF CALCULATIONS = 602 COMPUTATION TIME = 6 MINUTES AND 32.420 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 O BOND 1.481842 11.428537 KCAL/ANGSTROM 2 3 C BOND 1.426707 -2.827246 KCAL/ANGSTROM 3 3 C ANGLE 110.382012 -9.090924 KCAL/RADIAN 4 4 N BOND 3.082490 -0.165045 KCAL/ANGSTROM 5 4 N ANGLE 96.720308 -0.564775 KCAL/RADIAN 6 4 N DIHEDRAL 12.716878 -0.213103 KCAL/RADIAN 7 5 H BOND 1.004475 0.433234 KCAL/ANGSTROM 8 5 H ANGLE 59.478954 0.453638 KCAL/RADIAN 9 5 H DIHEDRAL 102.402632 -0.259686 KCAL/RADIAN 10 6 H BOND 1.005895 0.529734 KCAL/ANGSTROM 11 6 H ANGLE 269.417924 -0.250422 KCAL/RADIAN 12 6 H DIHEDRAL 174.345925 0.404392 KCAL/RADIAN 13 7 H BOND 1.005738 0.427109 KCAL/ANGSTROM 14 7 H ANGLE 54.875369 0.838428 KCAL/RADIAN 15 7 H DIHEDRAL 245.090799 0.151736 KCAL/RADIAN 16 8 H BOND 1.085366 -0.222203 KCAL/ANGSTROM 17 8 H ANGLE 119.252796 -0.141939 KCAL/RADIAN 18 8 H DIHEDRAL 86.891021 -0.018989 KCAL/RADIAN 19 9 C BOND 1.464679 2.214946 KCAL/ANGSTROM 20 9 C ANGLE 121.166431 7.926203 KCAL/RADIAN 21 9 C DIHEDRAL 273.433070 -48.286893 KCAL/RADIAN 22 10 O BOND 1.437444 0.736510 KCAL/ANGSTROM 23 10 O ANGLE 111.308649 0.044137 KCAL/RADIAN 24 10 O DIHEDRAL 194.261588 0.133949 KCAL/RADIAN 25 11 H BOND 0.961717 0.019790 KCAL/ANGSTROM 26 11 H ANGLE 105.656392 0.058507 KCAL/RADIAN 27 11 H DIHEDRAL 44.034306 0.016021 KCAL/RADIAN 28 12 H BOND 1.129570 0.335520 KCAL/ANGSTROM 29 12 H ANGLE 116.130924 -0.138412 KCAL/RADIAN 30 12 H DIHEDRAL 77.258791 -0.168342 KCAL/RADIAN 31 13 C BOND 1.550443 6.431249 KCAL/ANGSTROM 32 13 C ANGLE 107.367346 -9.996082 KCAL/RADIAN 33 13 C DIHEDRAL 314.935410 -56.431253 KCAL/RADIAN 34 14 O BOND 1.422130 -0.549515 KCAL/ANGSTROM 35 14 O ANGLE 109.437505 1.086961 KCAL/RADIAN 36 14 O DIHEDRAL 177.693470 -0.668153 KCAL/RADIAN 37 15 H BOND 0.974265 0.205637 KCAL/ANGSTROM 38 15 H ANGLE 106.850757 -0.265449 KCAL/RADIAN 39 15 H DIHEDRAL 213.975072 0.042353 KCAL/RADIAN 40 16 H BOND 1.123486 0.160965 KCAL/ANGSTROM 41 16 H ANGLE 109.645199 0.092944 KCAL/RADIAN 42 16 H DIHEDRAL 295.782152 -0.448211 KCAL/RADIAN 43 17 C BOND 1.538925 -5.161104 KCAL/ANGSTROM 44 17 C ANGLE 107.908202 23.482769 KCAL/RADIAN 45 17 C DIHEDRAL 56.257074 -5.796029 KCAL/RADIAN 46 18 C BOND 1.564573 5.707265 KCAL/ANGSTROM 47 18 C ANGLE 111.474532 -15.471783 KCAL/RADIAN 48 18 C DIHEDRAL 180.415869 16.112679 KCAL/RADIAN 49 19 O BOND 1.328664 -6.640846 KCAL/ANGSTROM 50 19 O ANGLE 113.140635 7.146747 KCAL/RADIAN 51 19 O DIHEDRAL 288.094768 4.918626 KCAL/RADIAN 52 20 H BOND 2.230011 -5.782458 KCAL/ANGSTROM 53 20 H ANGLE 94.366646 -0.516212 KCAL/RADIAN 54 20 H DIHEDRAL 300.244202 -5.406209 KCAL/RADIAN 55 21 H BOND 1.140345 -0.563815 KCAL/ANGSTROM 56 21 H ANGLE 106.335269 0.786093 KCAL/RADIAN 57 21 H DIHEDRAL 163.602903 -0.142907 KCAL/RADIAN 58 22 H BOND 1.141847 -0.231832 KCAL/ANGSTROM 59 22 H ANGLE 105.958317 0.012869 KCAL/RADIAN 60 22 H DIHEDRAL 52.229503 -0.586327 KCAL/RADIAN 61 23 H BOND 1.127102 0.119102 KCAL/ANGSTROM 62 23 H ANGLE 107.425616 -0.497385 KCAL/RADIAN 63 23 H DIHEDRAL 61.075565 0.140264 KCAL/RADIAN 64 24 O BOND 1.426675 0.860073 KCAL/ANGSTROM 65 24 O ANGLE 112.979012 -2.935267 KCAL/RADIAN 66 24 O DIHEDRAL 301.801688 1.866073 KCAL/RADIAN 67 25 H BOND 1.130697 -0.428581 KCAL/ANGSTROM 68 25 H ANGLE 105.611957 0.278865 KCAL/RADIAN 69 25 H DIHEDRAL 124.908690 0.263950 KCAL/RADIAN 70 26 C BOND 4.184649 -0.898555 KCAL/ANGSTROM 71 26 C ANGLE 144.968614 10.283230 KCAL/RADIAN 72 26 C DIHEDRAL 209.371078 -4.666186 KCAL/RADIAN 73 27 N BOND 1.460162 0.313835 KCAL/ANGSTROM 74 27 N ANGLE 170.723329 0.007913 KCAL/RADIAN 75 27 N DIHEDRAL 328.212633 -0.209243 KCAL/RADIAN 76 28 H BOND 10.939778 -3.507562 KCAL/ANGSTROM 77 28 H ANGLE 143.087140 0.036719 KCAL/RADIAN 78 28 H DIHEDRAL 209.654466 -0.039605 KCAL/RADIAN 79 29 H BOND 1.003186 1.033147 KCAL/ANGSTROM 80 29 H ANGLE 109.936882 -0.309806 KCAL/RADIAN 81 29 H DIHEDRAL 123.120751 0.102884 KCAL/RADIAN 82 30 H BOND 1.002792 1.110071 KCAL/ANGSTROM 83 30 H ANGLE 109.135357 -0.242509 KCAL/RADIAN 84 30 H DIHEDRAL 364.320231 -0.690867 KCAL/RADIAN 85 31 C BOND 1.548473 2.787568 KCAL/ANGSTROM 86 31 C ANGLE 64.820073 4.278068 KCAL/RADIAN 87 31 C DIHEDRAL 40.515221 2.514624 KCAL/RADIAN 88 32 O BOND 1.428485 2.954729 KCAL/ANGSTROM 89 32 O ANGLE 108.045576 -0.887902 KCAL/RADIAN 90 32 O DIHEDRAL 121.693347 -1.404321 KCAL/RADIAN 91 33 H BOND 0.962948 -0.066094 KCAL/ANGSTROM 92 33 H ANGLE 107.291339 0.293161 KCAL/RADIAN 93 33 H DIHEDRAL 428.519645 0.000955 KCAL/RADIAN 94 34 H BOND 1.125349 -0.566876 KCAL/ANGSTROM 95 34 H ANGLE 109.645507 -0.713845 KCAL/RADIAN 96 34 H DIHEDRAL 241.917808 0.925626 KCAL/RADIAN 97 35 C BOND 1.551825 -1.398900 KCAL/ANGSTROM 98 35 C ANGLE 115.555335 1.258179 KCAL/RADIAN 99 35 C DIHEDRAL 4.533446 2.810534 KCAL/RADIAN 100 36 O BOND 1.436840 -0.301196 KCAL/ANGSTROM 101 36 O ANGLE 105.436836 -0.029989 KCAL/RADIAN 102 36 O DIHEDRAL 206.303469 -0.006029 KCAL/RADIAN 103 37 H BOND 1.124481 -0.057039 KCAL/ANGSTROM 104 37 H ANGLE 109.010523 -0.188636 KCAL/RADIAN 105 37 H DIHEDRAL 86.590336 -0.027623 KCAL/RADIAN 106 38 C BOND 1.406598 6.864068 KCAL/ANGSTROM 107 38 C ANGLE 117.977424 -11.696870 KCAL/RADIAN 108 38 C DIHEDRAL 195.300792 -3.039201 KCAL/RADIAN 109 39 H BOND 1.122502 -0.014504 KCAL/ANGSTROM 110 39 H ANGLE 111.544543 0.051015 KCAL/RADIAN 111 39 H DIHEDRAL 334.301216 -0.247546 KCAL/RADIAN 112 40 C BOND 1.562679 8.695340 KCAL/ANGSTROM 113 40 C ANGLE 103.591307 27.882202 KCAL/RADIAN 114 40 C DIHEDRAL 214.642937 -51.751386 KCAL/RADIAN 115 41 N BOND 1.451798 -6.610578 KCAL/ANGSTROM 116 41 N ANGLE 113.875720 36.903779 KCAL/RADIAN 117 41 N DIHEDRAL 60.953803 -8.607387 KCAL/RADIAN 118 42 H BOND 3.072301 -2.841311 KCAL/ANGSTROM 119 42 H ANGLE 197.360602 -14.897793 KCAL/RADIAN 120 42 H DIHEDRAL 145.334094 -4.337218 KCAL/RADIAN 121 43 H BOND 1.008685 -0.028074 KCAL/ANGSTROM 122 43 H ANGLE 108.171118 -0.040441 KCAL/RADIAN 123 43 H DIHEDRAL 300.401025 0.139987 KCAL/RADIAN 124 44 H BOND 1.004995 0.030307 KCAL/ANGSTROM 125 44 H ANGLE 109.474353 -0.195664 KCAL/RADIAN 126 44 H DIHEDRAL 55.855952 -0.390594 KCAL/RADIAN 127 45 H BOND 1.130922 -0.220855 KCAL/ANGSTROM 128 45 H ANGLE 106.806215 0.154870 KCAL/RADIAN 129 45 H DIHEDRAL 303.893776 0.110565 KCAL/RADIAN 130 46 C BOND 1.528428 1.789907 KCAL/ANGSTROM 131 46 C ANGLE 109.270652 -4.443149 KCAL/RADIAN 132 46 C DIHEDRAL 186.327882 1.950670 KCAL/RADIAN 133 47 H BOND 1.121151 -0.171122 KCAL/ANGSTROM 134 47 H ANGLE 110.438985 0.232276 KCAL/RADIAN 135 47 H DIHEDRAL 190.399166 0.344888 KCAL/RADIAN 136 48 H BOND 1.120017 -0.535745 KCAL/ANGSTROM 137 48 H ANGLE 109.992605 0.151906 KCAL/RADIAN 138 48 H DIHEDRAL 309.227109 0.293670 KCAL/RADIAN 139 49 H BOND 1.132188 -0.082495 KCAL/ANGSTROM 140 49 H ANGLE 83.452294 0.127942 KCAL/RADIAN 141 49 H DIHEDRAL 152.468758 -0.467417 KCAL/RADIAN 142 50 C BOND 1.417735 -2.927631 KCAL/ANGSTROM 143 50 C ANGLE 114.862078 -0.933621 KCAL/RADIAN 144 50 C DIHEDRAL 264.496381 0.265000 KCAL/RADIAN 145 51 C BOND 1.562265 -0.150260 KCAL/ANGSTROM 146 51 C ANGLE 113.766877 -1.632021 KCAL/RADIAN 147 51 C DIHEDRAL 91.833474 -1.186157 KCAL/RADIAN 148 52 O BOND 1.410745 0.012649 KCAL/ANGSTROM 149 52 O ANGLE 110.004918 -0.359770 KCAL/RADIAN 150 52 O DIHEDRAL 234.667235 1.317622 KCAL/RADIAN 151 53 H BOND 0.967155 0.031901 KCAL/ANGSTROM 152 53 H ANGLE 105.310826 -0.745640 KCAL/RADIAN 153 53 H DIHEDRAL 68.462681 0.083386 KCAL/RADIAN 154 54 H BOND 1.122400 -0.192445 KCAL/ANGSTROM 155 54 H ANGLE 109.782086 0.021686 KCAL/RADIAN 156 54 H DIHEDRAL 356.039533 0.150345 KCAL/RADIAN 157 55 C BOND 1.547329 3.169371 KCAL/ANGSTROM 158 55 C ANGLE 104.667372 4.089036 KCAL/RADIAN 159 55 C DIHEDRAL 114.517257 -1.048973 KCAL/RADIAN 160 56 H BOND 1.127550 3.168823 KCAL/ANGSTROM 161 56 H ANGLE 107.969797 -1.464233 KCAL/RADIAN 162 56 H DIHEDRAL 257.121514 2.210917 KCAL/RADIAN 163 57 C BOND 1.542509 -1.159048 KCAL/ANGSTROM 164 57 C ANGLE 103.409034 9.930584 KCAL/RADIAN 165 57 C DIHEDRAL 13.595609 -1.572421 KCAL/RADIAN 166 58 C BOND 1.525966 -4.976017 KCAL/ANGSTROM 167 58 C ANGLE 110.091509 -10.974477 KCAL/RADIAN 168 58 C DIHEDRAL 213.586031 -1.865960 KCAL/RADIAN 169 59 O BOND 1.414199 0.115297 KCAL/ANGSTROM 170 59 O ANGLE 112.757494 0.350682 KCAL/RADIAN 171 59 O DIHEDRAL 178.536832 -0.386370 KCAL/RADIAN 172 60 H BOND 0.966089 -0.010325 KCAL/ANGSTROM 173 60 H ANGLE 106.247971 0.005722 KCAL/RADIAN 174 60 H DIHEDRAL -51.239967 0.016454 KCAL/RADIAN 175 61 H BOND 1.118267 -0.087185 KCAL/ANGSTROM 176 61 H ANGLE 111.958697 0.018940 KCAL/RADIAN 177 61 H DIHEDRAL 54.079332 0.195637 KCAL/RADIAN 178 62 H BOND 1.125415 12.271330 KCAL/ANGSTROM 179 62 H ANGLE 101.598530 21.511088 KCAL/RADIAN 180 62 H DIHEDRAL 294.135303 -27.417631 KCAL/RADIAN 181 63 H BOND 1.123348 -0.189210 KCAL/ANGSTROM 182 63 H ANGLE 110.781190 0.009425 KCAL/RADIAN 183 63 H DIHEDRAL 91.422070 -0.296120 KCAL/RADIAN 184 64 O BOND 1.437835 -3.706448 KCAL/ANGSTROM 185 64 O ANGLE 107.503454 3.632055 KCAL/RADIAN 186 64 O DIHEDRAL 334.208459 -2.268733 KCAL/RADIAN 187 65 H BOND 1.123512 0.018638 KCAL/ANGSTROM 188 65 H ANGLE 111.890093 -0.202905 KCAL/RADIAN 189 65 H DIHEDRAL -35.908970 0.335593 KCAL/RADIAN 190 66 C BOND 4.667294 8.645153 KCAL/ANGSTROM 191 66 C ANGLE 142.033227 25.513906 KCAL/RADIAN 192 66 C DIHEDRAL 75.600612 -24.718594 KCAL/RADIAN 193 67 O BOND 1.425357 -1.112287 KCAL/ANGSTROM 194 67 O ANGLE 75.539898 -3.036792 KCAL/RADIAN 195 67 O DIHEDRAL 167.251403 -1.669033 KCAL/RADIAN 196 68 H BOND 0.964793 0.049554 KCAL/ANGSTROM 197 68 H ANGLE 106.088453 -0.376405 KCAL/RADIAN 198 68 H DIHEDRAL -22.240868 -0.117980 KCAL/RADIAN 199 69 C BOND 1.550036 12.911544 KCAL/ANGSTROM 200 69 C ANGLE 97.526949 52.654750 KCAL/RADIAN 201 69 C DIHEDRAL 274.419987 -42.827252 KCAL/RADIAN 202 70 O BOND 1.459793 -1.007942 KCAL/ANGSTROM 203 70 O ANGLE 107.032589 0.570409 KCAL/RADIAN 204 70 O DIHEDRAL 141.426301 -0.172866 KCAL/RADIAN 205 71 H BOND 0.959715 -0.001664 KCAL/ANGSTROM 206 71 H ANGLE 105.743099 -0.087237 KCAL/RADIAN 207 71 H DIHEDRAL -95.361687 0.009813 KCAL/RADIAN 208 72 H BOND 1.130886 -0.495952 KCAL/ANGSTROM 209 72 H ANGLE 108.546005 0.220756 KCAL/RADIAN 210 72 H DIHEDRAL 250.195027 -0.030852 KCAL/RADIAN 211 73 C BOND 1.442370 -2.742866 KCAL/ANGSTROM 212 73 C ANGLE 113.469667 49.417622 KCAL/RADIAN 213 73 C DIHEDRAL 15.869581 -46.464557 KCAL/RADIAN 214 74 N BOND 2.925082 -0.362729 KCAL/ANGSTROM 215 74 N ANGLE 100.103894 1.426838 KCAL/RADIAN 216 74 N DIHEDRAL 296.374370 0.144737 KCAL/RADIAN 217 75 H BOND 1.008252 1.282155 KCAL/ANGSTROM 218 75 H ANGLE 51.859669 2.406655 KCAL/RADIAN 219 75 H DIHEDRAL -22.259954 1.426485 KCAL/RADIAN 220 76 H BOND 1.005863 -0.736415 KCAL/ANGSTROM 221 76 H ANGLE 64.187626 1.908821 KCAL/RADIAN 222 76 H DIHEDRAL 194.848415 -6.625885 KCAL/RADIAN 223 77 H BOND 1.005782 -1.980251 KCAL/ANGSTROM 224 77 H ANGLE 272.634889 2.456819 KCAL/RADIAN 225 77 H DIHEDRAL 269.612502 4.920566 KCAL/RADIAN 226 78 H BOND 1.084876 0.033525 KCAL/ANGSTROM 227 78 H ANGLE 119.875746 0.210805 KCAL/RADIAN 228 78 H DIHEDRAL 200.578593 0.081507 KCAL/RADIAN 229 79 C BOND 1.455002 -8.696363 KCAL/ANGSTROM 230 79 C ANGLE 121.471901 44.273080 KCAL/RADIAN 231 79 C DIHEDRAL 28.002096 -19.961273 KCAL/RADIAN 232 80 O BOND 1.452293 -0.469977 KCAL/ANGSTROM 233 80 O ANGLE 110.080812 -29.029067 KCAL/RADIAN 234 80 O DIHEDRAL 205.661544 -0.465895 KCAL/RADIAN 235 81 H BOND 1.142546 0.562833 KCAL/ANGSTROM 236 81 H ANGLE 114.838046 0.125931 KCAL/RADIAN 237 81 H DIHEDRAL 85.671894 0.289175 KCAL/RADIAN 238 82 O BOND 1.424629 -3.334656 KCAL/ANGSTROM 239 82 O ANGLE 113.607981 -1.449496 KCAL/RADIAN 240 82 O DIHEDRAL 320.842896 -12.258016 KCAL/RADIAN 241 83 C BOND 1.447572 -9.024677 KCAL/ANGSTROM 242 83 C ANGLE 112.736434 -1.797480 KCAL/RADIAN 243 83 C DIHEDRAL 54.967667 -5.314278 KCAL/RADIAN 244 84 C BOND 1.452136 -8.707166 KCAL/ANGSTROM 245 84 C ANGLE 110.184877 0.509339 KCAL/RADIAN 246 84 C DIHEDRAL 174.202087 -0.007899 KCAL/RADIAN 247 85 N BOND 2.900388 -0.370448 KCAL/ANGSTROM 248 85 N ANGLE 107.647500 -1.848581 KCAL/RADIAN 249 85 N DIHEDRAL 138.468191 -0.951543 KCAL/RADIAN 250 86 H BOND 1.038059 -2.477122 KCAL/ANGSTROM 251 86 H ANGLE 15.646969 -1.608657 KCAL/RADIAN 252 86 H DIHEDRAL 117.170094 -0.047403 KCAL/RADIAN 253 87 H BOND 1.003216 -0.026205 KCAL/ANGSTROM 254 87 H ANGLE 91.146780 -1.655472 KCAL/RADIAN 255 87 H DIHEDRAL 265.802041 -2.032444 KCAL/RADIAN 256 88 H BOND 1.004016 0.822138 KCAL/ANGSTROM 257 88 H ANGLE 258.332948 1.166931 KCAL/RADIAN 258 88 H DIHEDRAL 192.593814 2.109984 KCAL/RADIAN 259 89 H BOND 1.092358 -1.037668 KCAL/ANGSTROM 260 89 H ANGLE 115.881105 -0.573859 KCAL/RADIAN 261 89 H DIHEDRAL -94.052746 0.836676 KCAL/RADIAN 262 90 H BOND 1.093235 -1.129572 KCAL/ANGSTROM 263 90 H ANGLE 117.117646 0.103216 KCAL/RADIAN 264 90 H DIHEDRAL 44.504220 0.109687 KCAL/RADIAN 265 91 H BOND 1.132336 -0.752899 KCAL/ANGSTROM 266 91 H ANGLE 107.041859 0.335144 KCAL/RADIAN 267 91 H DIHEDRAL 53.327956 0.000620 KCAL/RADIAN 268 92 H BOND 1.128580 1.578130 KCAL/ANGSTROM 269 92 H ANGLE 151.713224 1.751419 KCAL/RADIAN 270 92 H DIHEDRAL 71.351625 0.541295 KCAL/RADIAN 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 O 1.48184 * 1 3 C 1.42671 * 110.38201 * 1 2 4 N 3.08249 * 96.72031 * 12.71688 * 3 1 2 5 H 1.00448 * 59.47895 * 102.40263 * 4 3 1 6 H 1.00589 * 90.58208 * -5.65407 * 4 3 1 7 H 1.00574 * 54.87537 * -114.90920 * 4 3 1 8 H 1.08537 * 119.25280 * 86.89102 * 3 1 2 9 C 1.46468 * 121.16643 * -86.56693 * 3 1 2 10 O 1.43744 * 111.30865 * -165.73841 * 9 3 1 11 H 0.96172 * 105.65639 * 44.03431 * 10 9 3 12 H 1.12957 * 116.13092 * 77.25879 * 9 3 1 13 C 1.55044 * 107.36735 * -45.06459 * 9 3 1 14 O 1.42213 * 109.43751 * 177.69347 * 13 9 3 15 H 0.97427 * 106.85076 * -146.02493 * 14 13 9 16 H 1.12349 * 109.64520 * -64.21785 * 13 9 3 17 C 1.53892 * 107.90820 * 56.25707 * 13 9 3 18 C 1.56457 * 111.47453 * -179.58413 * 17 13 9 19 O 1.32866 * 113.14063 * -71.90523 * 18 17 13 20 H 2.23001 * 94.36665 * -59.75580 * 19 18 17 21 H 1.14035 * 106.33527 * 163.60290 * 18 17 13 22 H 1.14185 * 105.95832 * 52.22950 * 18 17 13 23 H 1.12710 * 107.42562 * 61.07557 * 17 13 9 24 O 1.42668 * 112.97901 * -58.19831 * 17 13 9 25 H 1.13070 * 105.61196 * 124.90869 * 1 2 3 26 C 4.18465 * 144.96861 * -150.62892 * 2 1 3 27 N 1.46016 * 170.72333 * -31.78737 * 26 2 1 28 H 10.93978 * 143.08714 * -150.34553 * 27 26 25 29 H 1.00319 * 109.93688 * 123.12075 * 27 26 28 30 H 1.00279 * 109.13536 * 4.32023 * 27 26 28 31 C 1.54847 * 64.82007 * 40.51522 * 26 2 1 32 O 1.42848 * 108.04558 * 121.69335 * 31 26 2 33 H 0.96295 * 107.29134 * 68.51964 * 32 31 26 34 H 1.12535 * 109.64551 * -118.08219 * 31 26 2 35 C 1.55183 * 115.55533 * 4.53345 * 31 26 2 36 O 1.43684 * 105.43684 * -153.69653 * 35 31 26 37 H 1.12448 * 109.01052 * 86.59034 * 35 31 26 38 C 1.40660 * 117.97742 * -164.69921 * 2 1 3 39 H 1.12250 * 111.54454 * -25.69878 * 38 2 1 40 C 1.56268 * 103.59131 * -145.35706 * 38 2 1 41 N 1.45180 * 113.87572 * 60.95380 * 40 38 2 42 H 3.07230 * 162.63940 * -34.66591 * 41 40 38 43 H 1.00868 * 108.17112 * -59.59897 * 41 40 38 44 H 1.00500 * 109.47435 * 55.85595 * 41 40 38 45 H 1.13092 * 106.80621 * -56.10622 * 40 38 2 46 C 1.52843 * 109.27065 * -173.67212 * 40 38 2 47 H 1.12115 * 110.43899 * -169.60083 * 46 40 38 48 H 1.12002 * 109.99261 * -50.77289 * 46 40 38 49 H 1.13219 * 83.45229 * 152.46876 * 26 2 1 50 C 1.41774 * 114.86208 * -95.50362 * 36 35 31 51 C 1.56226 * 113.76688 * 91.83347 * 50 36 35 52 O 1.41075 * 110.00492 * -125.33276 * 51 50 36 53 H 0.96716 * 105.31083 * 68.46268 * 52 51 50 54 H 1.12240 * 109.78209 * -3.96047 * 51 50 36 55 C 1.54733 * 104.66737 * 114.51726 * 51 50 36 56 H 1.12755 * 107.96980 * -102.87849 * 55 51 50 57 C 1.54251 * 103.40903 * 13.59561 * 55 51 50 58 C 1.52597 * 110.09151 * -146.41397 * 57 55 51 59 O 1.41420 * 112.75749 * 178.53683 * 58 57 55 60 H 0.96609 * 106.24797 * -51.23997 * 59 58 57 61 H 1.11827 * 111.95870 * 54.07933 * 58 57 55 62 H 1.12541 * 101.59853 * -65.86470 * 58 57 55 63 H 1.12335 * 110.78119 * 91.42207 * 57 55 51 64 O 1.43783 * 107.50345 * -25.79154 * 57 55 51 65 H 1.12351 * 111.89009 * -35.90897 * 50 36 35 66 C 4.66729 * 142.03323 * 75.60061 * 62 58 57 67 O 1.42536 * 75.53990 * 167.25140 * 66 62 58 68 H 0.96479 * 106.08845 * -22.24087 * 67 66 62 69 C 1.55004 * 97.52695 * -85.58001 * 66 62 58 70 O 1.45979 * 107.03259 * 141.42630 * 69 66 62 71 H 0.95971 * 105.74310 * -95.36169 * 70 69 66 72 H 1.13089 * 108.54601 * -109.80497 * 69 66 62 73 C 1.44237 * 113.46967 * 15.86958 * 69 66 62 74 N 2.92508 * 100.10389 * -63.62563 * 73 69 66 75 H 1.00825 * 51.85967 * -22.25995 * 74 73 69 76 H 1.00586 * 64.18763 * -165.15158 * 74 73 69 77 H 1.00578 * 87.36511 * 89.61250 * 74 73 69 78 H 1.08488 * 119.87575 * -159.42141 * 73 69 66 79 C 1.45500 * 121.47190 * 28.00210 * 73 69 66 80 O 1.45229 * 110.08081 * -154.33846 * 79 73 69 81 H 1.14255 * 114.83805 * 85.67189 * 79 73 69 82 O 1.42463 * 113.60798 * -39.15710 * 79 73 69 83 C 1.44757 * 112.73643 * 54.96767 * 82 79 73 84 C 1.45214 * 110.18488 * 174.20209 * 83 82 79 85 N 2.90039 * 107.64750 * 138.46819 * 84 83 82 86 H 1.03806 * 15.64697 * 117.17009 * 85 84 83 87 H 1.00322 * 91.14678 * -94.19796 * 85 84 83 88 H 1.00402 * 101.66705 * 12.59381 * 85 84 83 89 H 1.09236 * 115.88110 * -94.05275 * 84 83 82 90 H 1.09324 * 117.11765 * 44.50422 * 84 83 82 91 H 1.13234 * 107.04186 * 53.32796 * 83 82 79 92 H 1.12858 * 151.71322 * 71.35163 * 66 62 58 INTERATOMIC DISTANCES 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ C 1 0.000000 O 2 1.481842 0.000000 C 3 1.426707 2.388300 0.000000 N 4 3.544930 2.882922 3.082490 0.000000 H 5 3.284340 2.934145 2.713999 1.004475 0.000000 H 6 3.287592 2.263317 3.252164 1.005895 1.603361 0.000000 H 7 3.286214 2.835517 2.635496 1.005738 1.600732 1.606510 H 8 2.174144 2.966505 1.085366 2.952283 2.276089 3.310412 C 9 2.518669 3.253626 1.464679 3.512560 3.448145 3.837245 O 10 3.725641 4.527737 2.396184 4.087748 3.891768 4.686828 H 11 3.740544 4.771455 2.423246 4.553176 4.156608 5.126356 H 12 3.043930 3.277651 2.208741 3.095418 3.350951 3.425698 C 13 2.869643 3.814505 2.429994 4.881094 4.854405 5.006301 O 14 4.218972 4.959348 3.681712 5.676297 5.802818 5.881891 H 15 4.568968 5.233894 4.306541 6.286466 6.473554 6.364890 H 16 3.165114 4.400234 2.716969 5.565932 5.354944 5.726250 C 17 2.443388 3.115145 2.807164 4.980020 5.062711 4.791589 C 18 3.752360 4.438933 4.257074 6.529331 6.610696 6.281020 O 19 4.832974 5.364659 5.143127 7.159839 7.370555 6.964947 H 20 4.852536 4.729505 5.344635 6.418988 6.888528 6.040501 H 21 3.898936 4.390118 4.735338 6.827075 6.919798 6.418719 H 22 3.976677 4.961550 4.382574 7.028349 6.958075 6.857653 H 23 2.834357 2.966431 3.174210 4.614823 4.917887 4.359024 O 24 1.430054 2.268016 2.437956 4.676589 4.590216 4.338784 H 25 1.130697 2.091928 2.162974 4.165420 3.704217 3.861624 C 26 5.464646 4.184649 6.509599 5.553521 5.808840 4.563272 N 27 6.871092 5.630636 7.953344 6.932923 7.189524 5.953504 H 28 17.274354 15.914044 18.264225 16.678363 17.288851 15.794252 H 29 7.051660 5.938756 8.241753 7.561907 7.748122 6.576949 H 30 7.386577 6.073403 8.438949 7.274478 7.651663 6.290734 C 31 4.830642 3.794104 5.887390 5.276652 5.260006 4.371047 O 32 5.661441 4.651357 6.505501 5.441803 5.345618 4.645622 H 33 6.542680 5.522598 7.440599 6.359511 6.294101 5.546196 H 34 5.211430 4.389176 6.399023 6.217643 6.119871 5.332737 C 35 3.348541 2.433585 4.359339 4.111150 3.969750 3.289616 O 36 3.412992 3.106308 4.462142 4.942715 4.538175 4.299067 H 37 3.468532 2.492216 4.143256 3.277404 3.105930 2.529514 C 38 2.475887 1.406598 3.674065 3.929163 3.986518 3.090186 H 39 2.580771 2.097179 3.974046 4.890198 4.854239 4.127012 C 40 3.658729 2.335284 4.685793 4.268630 4.663433 3.319695 N 41 3.886740 2.832630 4.829304 4.792258 5.302063 3.986521 H 42 5.080985 4.759109 5.585877 6.325091 6.876755 5.902022 1 0 C 1 O 2 C 3 N 4 H 5 H 6 ------------------------------------------------------------------------------ H 43 3.408077 2.477695 4.132560 4.195795 4.741250 3.533272 H 44 3.900738 3.140203 4.994595 5.494298 5.886830 4.718702 H 45 3.983776 2.513925 4.733703 3.575830 4.122454 2.604809 C 46 4.921686 3.690635 6.069715 5.571629 5.917053 4.576999 H 47 5.782126 4.515745 6.868296 6.188956 6.668032 5.206839 H 48 4.981157 3.996297 6.275317 6.274607 6.500778 5.308447 H 49 5.607784 4.208637 6.454853 4.977053 5.344733 4.014898 C 50 4.110646 3.977404 4.820333 5.106547 4.494075 4.654234 C 51 5.631229 5.338724 6.366774 6.302074 5.740219 5.797275 O 52 6.319665 5.882957 6.845930 6.209288 5.657844 5.794151 H 53 6.117959 5.472988 6.659824 5.674881 5.250445 5.188352 H 54 5.907463 5.442737 6.823639 6.686738 6.263414 6.039073 C 55 6.374378 6.388325 7.069110 7.471940 6.790682 7.060811 H 56 6.722578 6.738024 7.582596 8.168593 7.548514 7.666734 C 57 5.582931 5.925273 6.125357 7.013089 6.220200 6.744542 C 58 6.249936 6.815558 6.847626 8.210864 7.413754 7.944934 O 59 6.027274 6.872973 6.447749 8.231802 7.387204 8.090636 H 60 5.103005 6.020134 5.534086 7.469269 6.652532 7.329775 H 61 6.304087 6.810561 7.101087 8.540886 7.828772 8.162478 H 62 7.295495 7.814533 7.822239 9.018410 8.189271 8.783314 H 63 5.921852 6.307571 6.215864 6.954200 6.079412 6.830390 O 64 4.160239 4.514083 4.793981 5.823311 5.084140 5.512082 H 65 3.959944 3.758865 4.382300 4.260888 3.579649 3.941980 C 66 11.329362 11.435080 11.980499 12.422494 11.693757 12.055519 O 67 11.608918 11.873871 12.144045 12.781081 11.978878 12.508199 H 68 10.921743 11.272548 11.455648 12.278747 11.459697 12.017615 C 69 11.250572 11.221322 11.824813 11.898949 11.192114 11.558301 O 70 12.075743 11.898509 12.731092 12.593671 11.964961 12.178557 H 71 11.526719 11.266791 12.242251 12.025160 11.446948 11.556185 H 72 11.959868 11.973562 12.431709 12.464241 11.720416 12.196134 C 73 9.957896 9.889508 10.497232 10.470220 9.767752 10.142563 N 74 9.471910 9.809759 9.741565 10.273963 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8.690414 H 63 8.713903 8.780017 7.827521 8.052713 9.163871 7.918265 O 64 6.821566 6.760427 6.127788 6.225929 7.346181 6.015375 H 65 6.095282 6.394953 4.904765 5.488543 6.548460 5.659302 C 66 13.487339 13.055785 12.234467 11.582782 12.558519 11.190174 O 67 14.039823 13.675619 12.914110 12.407830 13.429947 12.013509 H 68 13.449978 13.076109 12.448441 11.963219 13.007998 11.534145 C 69 13.302744 13.006887 11.849219 11.348509 12.304553 11.098266 O 70 13.838669 13.479340 12.250462 11.601258 12.479667 11.363532 H 71 13.122122 12.732946 11.492426 10.774862 11.625020 10.544249 H 72 14.128796 13.913715 12.663695 12.287974 13.255010 12.082153 C 73 12.005769 11.799848 10.524166 10.158689 11.135270 9.980539 N 74 12.171316 12.118938 11.077360 11.056356 12.137310 10.852698 H 75 12.861702 12.757774 11.662805 11.535630 12.592797 11.322695 H 76 11.448940 11.462691 10.257968 10.317062 11.388194 10.187819 H 77 11.756589 11.597514 10.768385 10.614868 11.703306 10.322639 H 78 11.988450 11.917434 10.403078 10.222681 11.186049 10.162431 C 79 10.795853 10.497819 9.425972 8.946321 9.945977 8.688334 O 80 9.782460 9.642451 8.463659 8.258788 9.306285 8.093151 H 81 10.414354 10.026963 8.948302 8.282373 9.228263 8.011966 O 82 11.082080 10.658502 9.958328 9.356690 10.380716 8.946864 C 83 12.280395 11.742496 11.145728 10.359799 11.335850 9.880038 C 84 12.646301 12.000146 11.740994 10.861891 11.840738 10.260688 N 85 15.518467 14.890542 14.594310 13.744117 14.713333 13.148800 H 86 14.564105 13.902307 13.652297 12.751521 13.712901 12.137917 H 87 15.445493 14.890834 14.577257 13.856048 14.862051 13.286210 H 88 15.772112 15.187918 14.713091 13.888804 14.846681 13.350346 1 0 H 43 H 44 H 45 C 46 H 47 H 48 ------------------------------------------------------------------------------ H 89 12.395006 11.624404 11.562372 10.509647 11.446142 9.826137 H 90 12.633211 12.042719 11.863531 11.114960 12.133885 10.513403 H 91 12.183767 11.575273 10.944198 10.003405 10.919964 9.518783 H 92 14.352836 13.845518 13.077180 12.299278 13.236247 11.869049 1 0 H 49 C 50 C 51 O 52 H 53 H 54 ------------------------------------------------------------------------------ H 49 0.000000 C 50 4.991100 0.000000 C 51 5.260836 1.562265 0.000000 O 52 5.342996 2.436970 1.410745 0.000000 H 53 4.496000 2.619604 1.909490 0.967155 0.000000 H 54 4.746257 2.210739 1.122400 2.083524 2.236725 0.000000 C 55 6.750084 2.461519 1.547329 2.449404 3.259219 2.205452 H 56 6.951487 3.066721 2.177642 3.286915 3.977947 2.303462 C 57 7.247938 2.328098 2.424985 3.302161 4.040771 3.275486 C 58 8.409270 3.619775 3.714343 4.724922 5.480297 4.327534 O 59 9.121553 4.299171 4.790214 5.741666 6.438973 5.474484 H 60 8.552532 3.881632 4.664839 5.661731 6.245461 5.325360 H 61 8.232894 3.817942 3.847946 5.057921 5.734653 4.179844 H 62 9.145562 4.355358 4.127440 4.937468 5.801354 4.775818 H 63 7.741847 2.827354 2.955763 3.390529 4.174835 3.982616 O 64 6.287411 1.429439 2.423981 3.427907 3.869455 3.148673 H 65 4.938472 1.123512 2.236125 2.476690 2.489447 2.998649 C 66 11.212535 7.524588 6.335913 6.579170 7.442997 6.546551 O 67 12.079332 7.985126 6.978569 7.225393 8.150612 7.363763 H 68 11.756204 7.464461 6.594681 6.981638 7.921696 7.022431 C 69 10.694312 7.256561 5.944497 5.861379 6.690594 6.214906 O 70 10.865838 8.010540 6.565062 6.405828 7.112126 6.629225 H 71 10.036189 7.457985 5.960565 5.823561 6.464027 5.909022 H 72 11.544351 7.999977 6.749630 6.530829 7.372332 7.129952 C 73 9.431851 5.926943 4.618946 4.450639 5.302245 4.998059 N 74 10.545402 6.023112 5.337706 5.364656 6.324421 6.131098 H 75 10.960604 6.662895 5.784903 5.737311 6.688195 6.468162 H 76 9.689564 5.279927 4.561340 4.445378 5.393728 5.413680 H 77 10.287042 5.669885 5.028547 5.316930 6.281314 5.748586 H 78 9.288867 5.940836 4.658336 4.167617 4.976443 5.145119 C 79 8.431128 4.783977 3.488443 3.699970 4.565596 3.793501 O 80 7.695924 3.610687 2.509811 2.683342 3.633914 3.193432 H 81 7.765404 4.711220 3.261041 3.534757 4.248729 3.231330 O 82 9.152390 5.184372 4.142387 4.717949 5.590205 4.406329 C 83 10.205923 6.542272 5.425204 5.963438 6.792406 5.511657 C 84 10.973699 7.168204 6.265711 7.014791 7.837454 6.326478 N 85 13.765632 9.884339 8.936973 9.479609 10.351396 9.075789 H 86 12.827525 9.029975 8.087102 8.711115 9.558877 8.168823 H 87 13.863435 9.729064 8.876105 9.400513 10.308970 9.133158 H 88 13.763219 10.006068 8.945546 9.354538 10.219072 9.082603 H 89 10.789104 7.276324 6.415189 7.302324 8.048809 6.308149 H 90 11.285780 7.136385 6.420368 7.207027 8.071194 6.629980 H 91 9.823103 6.661452 5.410554 5.929547 6.661024 5.282818 H 92 11.955101 8.500522 7.260526 7.508867 8.330167 7.356044 1 0 C 55 H 56 C 57 C 58 O 59 H 60 ------------------------------------------------------------------------------ C 55 0.000000 H 56 1.127550 0.000000 C 57 1.542509 2.199244 0.000000 C 58 2.514970 2.567194 1.525966 0.000000 O 59 3.788335 3.942924 2.449104 1.414199 0.000000 H 60 3.949257 4.148757 2.526041 1.922972 0.966089 0.000000 H 61 2.744466 2.335166 2.203474 1.118267 2.079298 2.387653 H 62 2.686252 2.767613 2.070189 1.125415 2.064290 2.836148 H 63 2.206994 3.102778 1.123348 2.185208 2.729806 2.879502 O 64 2.404332 2.921368 1.437835 2.438151 2.899338 2.455292 H 65 3.223938 4.025668 2.949362 4.352789 4.849335 4.386200 C 66 5.064969 4.804769 5.871490 5.597519 6.711798 7.478535 O 67 5.577446 5.446116 6.048631 5.592316 6.476035 7.339787 H 68 5.113898 4.958700 5.405873 4.790444 5.600511 6.487572 C 69 4.899522 4.903180 5.867142 5.985521 7.156666 7.839143 O 70 5.739242 5.627984 6.916983 7.119812 8.377369 9.004730 H 71 5.279376 5.115651 6.586992 6.891982 8.218174 8.767584 H 72 5.703519 5.838593 6.522341 6.641112 7.694877 8.420145 C 73 3.674889 3.895284 4.695577 5.092132 6.300786 6.877833 N 74 4.060070 4.547063 4.055175 4.066194 4.739380 5.486584 H 75 4.523449 4.892329 4.794841 4.797589 5.593242 6.359367 H 76 3.448359 4.123278 3.543986 3.923632 4.696494 5.309982 H 77 3.599476 3.906720 3.540385 3.275728 4.021792 4.825081 H 78 3.963135 4.431171 4.929137 5.573825 6.711169 7.220534 C 79 2.406738 2.454919 3.577668 3.955793 5.281858 5.781990 O 80 1.431931 2.129356 2.412607 3.214914 4.441901 4.815333 H 81 2.553223 2.342163 3.993065 4.471559 5.866985 6.248037 O 82 2.743962 2.400005 3.541889 3.335745 4.623231 5.257604 C 83 4.121481 3.594965 4.958077 4.561903 5.770217 6.466584 C 84 4.881198 4.197090 5.422080 4.623252 5.640790 6.390339 N 85 7.511364 6.989392 7.957688 7.096008 7.868417 8.744411 H 86 6.684934 6.081461 7.181496 6.322877 7.177933 8.011205 H 87 7.391672 6.975543 7.670650 6.757771 7.403589 8.319403 H 88 7.573517 7.118673 8.151960 7.453919 8.320068 9.189075 H 89 5.149060 4.275746 5.735000 4.895581 5.918469 6.573588 H 90 4.937649 4.368828 5.165285 4.156140 4.972409 5.798054 H 91 4.332271 3.682477 5.420162 5.194526 6.496593 7.093161 H 92 6.046707 5.676330 6.919566 6.588584 7.702286 8.474040 1 0 H 61 H 62 H 63 O 64 H 65 C 66 ------------------------------------------------------------------------------ H 61 0.000000 H 62 1.862603 0.000000 H 63 3.131964 2.372673 0.000000 O 64 2.774827 3.329889 2.074075 0.000000 H 65 4.741701 5.014940 3.047099 2.088717 0.000000 C 66 5.690608 4.667294 6.033298 7.208738 8.177015 0.000000 O 67 5.852401 4.526910 6.044426 7.460395 8.570286 1.425357 H 68 5.057809 3.715778 5.441783 6.808573 8.083338 1.929934 C 69 6.231878 5.107012 5.868318 7.171174 7.754333 1.550036 O 70 7.226589 6.337136 7.018597 8.115705 8.530593 2.420575 H 71 6.917692 6.232078 6.788676 7.682868 8.010317 2.834215 H 72 7.016489 5.681296 6.351727 7.869106 8.393237 2.190114 C 73 5.435497 4.343756 4.653711 5.940446 6.359015 2.502770 N 74 4.856851 3.075990 3.558899 5.450701 6.305216 3.646384 H 75 5.454214 3.767305 4.406023 6.207342 6.986260 2.936087 H 76 4.750039 3.113718 2.961892 4.874454 5.478586 4.038388 H 77 3.978790 2.207516 3.277561 4.969668 6.107671 3.387132 H 78 6.047432 4.888715 4.696786 6.093091 6.188616 3.488729 C 79 4.147026 3.395202 3.823715 4.760187 5.393774 2.897307 O 80 3.671490 2.864580 2.493576 3.573736 4.090754 4.135433 H 81 4.433369 4.132868 4.438633 4.935629 5.403527 3.479039 O 82 3.371659 2.637466 3.953019 4.806116 5.944199 2.470993 C 83 4.424336 3.810652 5.381562 6.186291 7.341721 1.563394 C 84 4.312037 3.918280 5.940548 6.588032 8.050213 2.520512 N 85 6.969155 6.188525 8.235342 9.243214 10.670783 3.274729 H 86 6.102160 5.489200 7.560425 8.416515 9.864631 2.861145 H 87 6.755726 5.792791 7.849177 8.990810 10.461255 3.384812 H 88 7.391089 6.502172 8.369258 9.476053 10.746091 2.860319 H 89 4.338944 4.408367 6.417710 6.736511 8.246992 3.426555 H 90 3.962434 3.379424 5.602936 6.362284 7.978565 3.017879 H 91 4.911169 4.607996 5.949164 6.512989 7.500239 2.149878 H 92 6.572283 5.686313 7.137223 8.222714 9.191084 1.128580 1 0 O 67 H 68 C 69 O 70 H 71 H 72 ------------------------------------------------------------------------------ O 67 0.000000 H 68 0.964793 0.000000 C 69 2.414729 2.993199 0.000000 O 70 3.552701 4.228761 1.459793 0.000000 H 71 4.118714 4.646939 1.952509 0.959715 0.000000 H 72 2.471060 3.209957 1.130886 2.016251 2.766560 0.000000 C 73 3.225164 3.445148 1.442370 2.422366 2.393978 2.144896 N 74 3.120143 2.791389 3.480928 4.917655 5.180846 3.473586 H 75 2.415421 2.383927 2.662936 4.102107 4.494460 2.507387 H 76 3.824885 3.554348 3.581966 4.916653 5.033173 3.694092 H 77 2.922389 2.335041 3.579842 5.002078 5.179145 3.823292 H 78 4.044616 4.291788 2.194606 2.952124 2.923730 2.491139 C 79 3.692844 3.574424 2.527606 3.360545 3.023834 3.441840 O 80 4.608587 4.304243 3.704718 4.655231 4.329869 4.395782 H 81 4.532176 4.470839 3.101788 3.472419 2.842945 4.134398 O 82 3.066827 2.678137 2.906440 3.887061 3.711396 3.803491 C 83 2.477655 2.344541 2.600617 3.318425 3.284592 3.527881 C 84 2.889162 2.479186 3.890566 4.597468 4.632929 4.660014 N 85 2.933352 3.054788 4.739582 5.254990 5.735483 4.971152 H 86 2.823094 2.774355 4.401649 4.934834 5.262366 4.855597 H 87 2.627524 2.600959 4.800321 5.554868 6.084829 4.906003 H 88 2.650197 3.084183 4.174485 4.545745 5.123055 4.309030 H 89 3.959211 3.568328 4.715711 5.217656 5.104778 5.582142 H 90 2.883526 2.174312 4.363631 5.308608 5.424365 4.980871 H 91 3.387653 3.426119 2.840139 3.057330 2.771325 3.902858 H 92 2.040715 2.696895 2.187461 2.427290 2.942081 2.663902 1 0 C 73 N 74 H 75 H 76 H 77 H 78 ------------------------------------------------------------------------------ C 73 0.000000 N 74 2.925082 0.000000 H 75 2.435130 1.008252 0.000000 H 76 2.646813 1.005863 1.621166 0.000000 H 77 3.049132 1.005782 1.601318 1.568765 0.000000 H 78 1.084876 3.118583 2.709980 2.604105 3.514942 0.000000 C 79 1.455002 3.177505 3.073279 2.808580 2.892131 2.188190 O 80 2.382692 2.979471 3.295608 2.284555 2.763713 2.583246 H 81 2.195233 4.316924 4.186821 3.887222 3.996396 2.807147 O 82 2.409740 3.128453 3.096589 3.142938 2.454172 3.344139 C 83 2.846904 3.930566 3.576629 4.176028 3.325957 3.927271 C 84 4.225857 4.627036 4.401042 5.055143 3.841794 5.290624 N 85 5.740487 5.837906 5.298908 6.575112 5.349692 6.712744 H 86 5.241167 5.515473 5.059503 6.157808 4.909780 6.274635 H 87 5.703945 5.313025 4.843221 6.141223 4.849528 6.619573 H 88 5.343049 5.744895 5.061919 6.441195 5.397419 6.265667 H 89 4.973971 5.581805 5.415343 5.918757 4.746505 6.041177 H 90 4.586581 4.267146 4.200496 4.819033 3.401017 5.584475 H 91 3.084408 4.829008 4.431306 4.914403 4.294901 4.125434 H 92 3.402532 4.722775 3.949138 5.143228 4.479550 4.337690 0 C 79 O 80 H 81 O 82 C 83 C 84 ------------------------------------------------------------------------------ C 79 0.000000 O 80 1.452293 0.000000 H 81 1.142546 2.085613 0.000000 O 82 1.424629 2.254985 2.081685 0.000000 C 83 2.391469 3.591875 2.755312 1.447572 0.000000 C 84 3.659720 4.626089 4.003673 2.377984 1.452136 0.000000 N 85 5.840403 6.917817 6.333898 4.808464 3.615885 2.900388 H 86 5.128462 6.212448 5.539155 4.015654 2.797769 1.921305 H 87 5.835041 6.760472 6.484734 4.767857 3.797159 3.087905 H 88 5.659568 6.831272 6.138439 4.832149 3.575385 3.255467 H 89 4.211507 5.151639 4.297200 2.982941 2.164893 1.092358 H 90 4.018699 4.716847 4.569283 2.628543 2.179705 1.093235 H 91 2.574571 3.913330 2.453377 2.082886 1.132336 2.138387 H 92 3.846340 5.174888 4.215396 3.425455 2.204882 2.844154 1 0 N 85 H 86 H 87 H 88 H 89 H 90 ------------------------------------------------------------------------------ N 85 0.000000 H 86 1.038059 0.000000 H 87 1.003216 1.613598 0.000000 H 88 1.004016 1.621754 1.605046 0.000000 H 89 3.474567 2.439354 3.831398 3.913658 0.000000 H 90 3.017106 2.216507 2.864878 3.552488 1.829463 0.000000 H 91 4.192583 3.346006 4.587051 4.047596 2.376351 3.096227 H 92 2.831948 2.568791 3.221972 2.194544 3.582137 3.509735 0 H 91 H 92 ------------------------------ H 91 0.000000 H 92 2.423211 0.000000 EIGENVALUES -32.33666 -31.44310 -29.70973 -29.40090 -29.13467 -28.96066 -28.53210 -27.88195 -27.47994 -27.24800 -26.78452 -26.45981 -26.14606 -25.37019 -25.30684 -23.63947 -23.08405 -22.84804 -22.31360 -22.01953 -21.79104 -20.82703 -20.51391 -19.99386 -19.82769 -19.44189 -19.14682 -18.12983 -16.17563 -15.47630 -15.08442 -14.34884 -13.77719 -13.46932 -13.09569 -13.03615 -12.44756 -12.20706 -11.17285 -10.90228 -10.28023 -9.86933 -9.76715 -9.21246 -8.99416 -8.78009 -8.73711 -8.36900 -8.18348 -7.92380 -7.63224 -7.41844 -7.40563 -7.25656 -7.00761 -6.84234 -6.57107 -6.55222 -6.43153 -6.30273 -6.10022 -6.02835 -5.96242 -5.90067 -5.83856 -5.81716 -5.77269 -5.58152 -5.54761 -5.43645 -5.35852 -5.15332 -5.09984 -4.92279 -4.89133 -4.85359 -4.81132 -4.70023 -4.64476 -4.46407 -4.37217 -4.16014 -4.06993 -3.94386 -3.72871 -3.65125 -3.52264 -3.37263 -3.26886 -3.08158 -3.01138 -2.90685 -2.86428 -2.75132 -2.68126 -2.60710 -2.41792 -2.30245 -2.29181 -2.10782 -1.96997 -1.95014 -1.69703 -1.60145 -1.57143 -1.42572 -1.39937 -1.29392 -1.19287 -1.06866 -0.84339 -0.76986 -0.72613 -0.53221 -0.33059 -0.23268 -0.17376 -0.03021 0.17332 0.46705 0.51814 1.21170 2.51814 2.61606 3.93151 4.19541 4.46218 4.50782 10.95292 11.26853 11.60216 11.69651 11.93984 12.05535 12.19689 12.30284 12.44871 12.52508 12.60831 12.66387 12.70082 12.83020 12.84446 12.88991 13.02655 13.06594 13.14991 13.19237 13.32612 13.38987 13.48924 13.51358 13.57285 13.60452 13.64392 13.70975 13.78593 13.97387 14.03585 14.19605 14.21146 14.22878 14.28188 14.35023 14.38905 14.42907 14.52260 14.63525 14.68923 14.69759 14.70511 14.78794 14.85311 14.87930 14.95561 15.08437 15.08626 15.12691 15.18793 15.23085 15.23649 15.28379 15.30837 15.34993 15.39079 15.47352 15.55759 15.64958 15.73051 15.75278 15.78003 15.90241 15.91288 15.94075 15.99330 16.09569 16.21204 16.30783 16.46493 16.59275 16.63463 16.65537 16.67199 16.83005 16.88675 17.00352 17.07612 17.24378 17.32893 17.36883 17.39890 17.42191 17.51958 17.67086 17.73505 17.83081 18.06813 19.18572 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C 0.2930 3.7070 2 O -0.3873 6.3873 3 C -0.8075 4.8075 4 N -0.4061 5.4061 5 H 0.1266 0.8734 6 H 0.1258 0.8742 7 H 0.1458 0.8542 8 H 0.0854 0.9146 9 C 0.1765 3.8235 10 O -0.3857 6.3857 11 H 0.1719 0.8281 12 H 0.0318 0.9682 13 C -0.0002 4.0002 14 O -0.4058 6.4058 15 H 0.2384 0.7616 16 H 0.0539 0.9461 17 C -0.0436 4.0436 18 C 0.1512 3.8488 19 O -0.7953 6.7953 20 H 0.0931 0.9069 21 H -0.0698 1.0698 22 H -0.0760 1.0760 23 H 0.0434 0.9566 24 O -0.3230 6.3230 25 H 0.0705 0.9295 26 C -0.0775 4.0775 27 N -0.3426 5.3426 28 H -1.0000 2.0000 29 H 0.1275 0.8725 30 H 0.1299 0.8701 31 C 0.0154 3.9846 32 O -0.3478 6.3478 33 H 0.2017 0.7983 34 H 0.0865 0.9135 35 C 0.0166 3.9834 36 O -0.2690 6.2690 37 H 0.1072 0.8928 38 C 0.0245 3.9755 39 H 0.1021 0.8979 40 C -0.0417 4.0417 41 N -0.3362 5.3362 42 H -0.0974 1.0974 43 H 0.1753 0.8247 44 H 0.1367 0.8633 45 H 0.0897 0.9103 46 C -0.1861 4.1861 47 H 0.0677 0.9323 48 H 0.0785 0.9215 49 H 0.1075 0.8925 50 C 0.1203 3.8797 51 C -0.0330 4.0330 52 O -0.2968 6.2968 53 H 0.1885 0.8115 54 H 0.0758 0.9242 55 C 0.0313 3.9687 56 H 0.1131 0.8869 57 C -0.0322 4.0322 58 C -0.0242 4.0242 59 O -0.3564 6.3564 60 H 0.2071 0.7929 61 H 0.0792 0.9208 62 H 0.1465 0.8535 63 H 0.1039 0.8961 64 O -0.2760 6.2760 65 H 0.0936 0.9064 66 C -0.0057 4.0057 67 O -0.3811 6.3811 68 H 0.2128 0.7872 69 C 0.1753 3.8247 70 O -0.4531 6.4531 71 H 0.1758 0.8242 72 H 0.0238 0.9762 73 C -0.8333 4.8333 74 N -0.4156 5.4156 75 H 0.1486 0.8514 76 H 0.1336 0.8664 77 H 0.1232 0.8768 78 H 0.0823 0.9177 79 C 0.2969 3.7031 80 O -0.2771 6.2771 81 H -0.0345 1.0345 82 O -0.3771 6.3771 83 C 0.1608 3.8392 84 C -0.8120 4.8120 85 N -0.4641 5.4641 86 H 0.2264 0.7736 87 H 0.0860 0.9140 88 H 0.0906 0.9094 89 H 0.0193 0.9807 90 H 0.0291 0.9709 91 H 0.0068 0.9932 92 H 0.0455 0.9545 DIPOLE X Y Z TOTAL POINT-CHG. -53.489 26.696 -20.495 63.196 HYBRID 1.887 -1.649 2.922 3.849 SUM -51.602 25.047 -17.573 59.991 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -0.7406 1.7643 3.3961 2 O 0.7413 1.7643 3.3961 3 C -1.2375 3.1016 3.3961 4 N 1.4362 4.4798 2.7222 5 H 0.7351 4.3526 2.0141 6 H 1.9188 3.5999 2.7909 7 H 0.9313 4.5871 3.5854 8 H -1.3740 3.6167 2.4506 9 C -1.4311 3.8383 4.6471 10 O -2.2334 5.0134 4.4426 11 H -2.9605 4.7361 3.8776 12 H -0.4982 4.2554 5.1284 13 C -2.1306 2.8799 5.6451 14 O -2.2925 3.5356 6.8966 15 H -2.1990 2.8542 7.5866 16 H -3.1525 2.6146 5.2609 17 C -1.2596 1.6183 5.7793 18 C -1.8973 0.5842 6.7650 19 O -1.8291 0.9640 8.0364 20 H 0.3981 1.0723 8.0621 21 H -1.3734 -0.4098 6.5702 22 H -2.9699 0.4284 6.4060 23 H -0.2581 1.9410 6.1835 24 O -1.0452 0.9545 4.5348 25 H -1.0449 1.1411 2.5031 26 C 4.1678 -0.3291 2.2180 27 N 5.2330 -1.2535 1.8400 28 H 15.2336 -4.6918 4.6408 29 H 4.8784 -2.1916 1.8138 30 H 5.9643 -1.2101 2.5247 31 C 3.0168 -0.3132 1.1822 32 O 3.5152 0.2670 -0.0242 33 H 4.1532 -0.3507 -0.3967 34 H 2.6640 -1.3649 0.9926 35 C 1.7854 0.5509 1.5631 36 O 0.6750 -0.0378 0.8668 37 H 1.9640 1.6100 1.2299 38 C 1.4011 0.5661 3.0683 39 H 0.7637 -0.3302 3.2925 40 C 2.6770 0.5909 3.9703 41 N 2.3903 0.6170 5.3932 42 H 1.0691 1.1841 8.1083 43 H 1.8481 1.4446 5.5897 44 H 1.8072 -0.1659 5.6320 45 H 3.2229 1.5537 3.7381 46 C 3.5777 -0.5879 3.6025 47 H 4.4006 -0.7017 4.3554 48 H 2.9836 -1.5374 3.5993 49 H 4.6347 0.7023 2.2018 50 C 0.3640 0.5660 -0.3777 51 C 1.0830 -0.0966 -1.5961 52 O 1.7984 0.8782 -2.3229 53 H 2.5228 1.1492 -1.7421 54 H 1.7801 -0.8989 -1.2355 55 C -0.0597 -0.7135 -2.4374 56 H -0.0698 -1.8251 -2.2483 57 C -1.3290 -0.0677 -1.8448 58 C -2.4932 -1.0526 -1.9006 59 O -3.6808 -0.5282 -1.3397 60 H -3.4418 -0.1927 -0.4658 61 H -2.2409 -2.0265 -1.4123 62 H -2.6459 -1.1598 -3.0104 63 H -1.5913 0.8750 -2.3965 64 O -1.0353 0.2942 -0.4846 65 H 0.5241 1.6778 -0.3555 66 C -0.8117 -3.1757 -6.7993 67 O -2.0990 -2.7316 -7.2203 68 H -2.6267 -2.6422 -6.4176 69 C 0.2221 -2.0711 -7.1366 70 O 1.4341 -2.7448 -7.5931 71 H 1.9994 -2.8152 -6.8208 72 H -0.1102 -1.5433 -8.0800 73 C 0.4583 -1.1539 -6.0488 74 N -2.1977 0.0469 -5.8041 75 H -1.7949 -0.4160 -6.6042 76 H -1.4523 0.5331 -5.3353 77 H -2.4196 -0.6888 -5.1552 78 H 0.8810 -0.1750 -6.2494 79 C 0.2932 -1.5616 -4.6619 80 O -0.0081 -0.4064 -3.8350 81 H 1.2093 -2.0608 -4.1962 82 O -0.8263 -2.4163 -4.4479 83 C -0.8022 -3.5918 -5.2924 84 C -1.8882 -4.4874 -4.9356 85 N -3.0322 -5.5069 -7.3981 86 H -2.5628 -5.4152 -6.4768 87 H -3.7288 -4.7849 -7.3970 88 H -2.3424 -5.2292 -8.0727 89 H -1.6403 -5.2772 -4.2228 90 H -2.8704 -4.0375 -4.7680 91 H 0.2031 -4.0900 -5.1391 92 H -0.5844 -4.0830 -7.4308 ATOMIC ORBITAL ELECTRON POPULATIONS 1.21159 0.73506 0.91499 0.84533 1.88970 1.33466 1.29296 1.87000 1.21344 1.65329 1.01147 0.92932 1.61959 1.28248 1.38090 1.12308 0.87343 0.87423 0.85419 0.91456 1.20075 0.87944 0.81259 0.93075 1.87371 1.41863 1.37430 1.71903 0.82809 0.96820 1.23901 0.97268 0.94485 0.84362 1.86977 1.95338 1.39114 1.19151 0.76163 0.94612 1.25883 0.96775 0.95941 0.85759 1.19949 0.88165 0.87649 0.89118 1.92854 1.89203 1.81902 1.15570 0.90690 1.06977 1.07605 0.95658 1.87605 1.88634 1.37822 1.18240 0.92951 1.23063 0.92479 0.97269 0.94935 1.60515 1.11744 1.09992 1.52003 2.00000 0.87252 0.87008 1.24159 0.92370 0.98596 0.83331 1.87099 1.61547 1.46762 1.39369 0.79825 0.91349 1.24708 0.81932 0.95410 0.96291 1.87911 1.49099 1.57408 1.32486 0.89279 1.23389 0.92743 0.95582 0.85833 0.89785 1.22553 0.95781 0.95298 0.90533 1.61641 1.47907 1.10860 1.13215 1.09742 0.82471 0.86325 0.91032 1.23047 0.99782 1.00910 0.94871 0.93229 0.92145 0.89246 1.25683 0.82459 0.95267 0.84558 1.24681 0.95264 0.91093 0.92263 1.87284 1.43965 1.58079 1.40352 0.81150 0.92418 1.23245 0.87625 0.98471 0.87525 0.88687 1.24782 0.97195 0.98960 0.82278 1.23395 0.82983 0.93922 1.02123 1.86976 1.32213 1.81627 1.34821 0.79290 0.92080 0.85350 0.89613 1.88541 1.22250 1.88293 1.28513 0.90639 1.25169 0.82488 0.93817 0.99099 1.86862 1.26212 1.90415 1.34623 0.78717 1.19712 0.80710 0.88773 0.93272 1.87832 1.35360 1.84357 1.37761 0.82422 0.97618 1.20688 1.69022 1.04973 0.88644 1.62640 1.40023 1.26508 1.12387 0.85139 0.86643 0.87684 0.91767 1.21058 0.84391 0.76601 0.88264 1.88734 1.90263 1.39105 1.09613 1.03455 1.88545 1.47449 1.37888 1.63826 1.20768 0.96475 0.82054 0.84622 1.28400 0.91257 1.09315 1.52229 1.63810 1.16150 1.46895 1.19557 0.77355 0.91396 0.90937 0.98074 0.97088 0.99316 0.95448 TOTAL CPU TIME: 392.44 SECONDS == MOPAC DONE ==