SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 175.870500 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 2.024300 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.444190 1 0.000000 1 0.000000 1 1 0 0 C 1.412500 1 117.502840 1 0.000000 1 1 2 0 C 1.444190 1 124.994160 1 -179.999880 1 1 2 3 C 1.440380 1 125.326060 1 152.334160 1 2 1 3 C 1.415180 1 117.273560 1 -26.154350 1 2 1 3 C 1.444990 1 124.179430 1 -27.208440 1 5 2 1 C 1.410290 1 118.092380 1 158.285940 1 5 2 1 C 1.417710 1 119.405710 1 170.419530 1 7 5 2 C 1.424390 1 120.252220 1 13.247340 1 8 5 2 C 1.431170 1 120.259700 1 -168.793440 1 8 5 2 C 1.359780 1 120.712560 1 -6.521540 1 11 8 5 C 1.365540 1 120.078270 1 2.566520 1 10 8 5 H 1.100290 1 118.653140 1 179.687860 1 10 8 5 H 1.100230 1 121.397540 1 177.616280 1 12 11 8 H 1.100520 1 118.034700 1 173.112990 1 11 8 5 H 1.100180 1 121.233410 1 173.312840 1 13 10 8 C 1.427000 1 120.049660 1 17.495310 1 6 2 1 C 1.363540 1 120.207850 1 -0.155960 1 18 6 2 H 1.100350 1 118.446730 1 177.413340 1 18 6 2 H 1.100210 1 121.358340 1 173.739580 1 19 18 6 C 1.426570 1 120.039070 1 -161.807750 1 3 1 2 C 1.363540 1 120.111170 1 -0.803800 1 22 3 1 H 1.100210 1 118.494470 1 177.045900 1 22 3 1 C 1.415180 1 117.273220 1 153.845430 1 4 1 2 H 1.100350 1 121.299440 1 174.027860 1 23 22 3 C 1.424140 1 120.090330 1 -163.236220 1 25 4 1 C 1.440380 1 125.326480 1 -27.666520 1 4 1 2 C 1.444990 1 124.179650 1 -27.208300 1 28 4 1 C 1.410290 1 118.092380 1 158.286600 1 28 4 1 C 1.417720 1 119.405870 1 170.420290 1 29 28 4 C 1.365540 1 120.193080 1 -2.532710 1 27 25 4 C 1.431170 1 120.259880 1 -168.794150 1 30 28 4 C 1.359780 1 120.712670 1 -6.521540 1 33 30 28 H 1.100290 1 121.204290 1 174.865290 1 32 27 25 H 1.100230 1 121.397660 1 177.615850 1 34 33 30 H 1.100520 1 118.034590 1 173.112500 1 33 30 28 H 1.100180 1 118.558930 1 176.103590 1 27 25 4 C 1.416910 1 122.542910 1 -15.369040 1 29 28 4 C 1.416920 1 122.542940 1 -15.369600 1 7 5 2 C 1.379110 1 121.225730 1 -178.561470 1 40 7 5 C 1.408060 1 120.425050 1 -0.039480 1 41 40 7 H 1.099510 1 119.610360 1 -178.395850 1 42 41 40 C 1.377690 1 119.693220 1 2.566800 1 42 41 40 H 1.101400 1 119.252450 1 0.178000 1 40 7 5 H 1.099950 1 120.166670 1 179.719750 1 41 40 7 H 1.100280 1 120.654300 1 178.229800 1 44 42 41 C 1.379110 1 121.225590 1 -178.561290 1 39 29 28 C 1.408060 1 120.425330 1 -0.039800 1 48 39 29 H 1.099510 1 119.610810 1 -178.395730 1 49 48 39 C 1.377690 1 119.693000 1 2.567150 1 49 48 39 H 1.101400 1 119.252400 1 0.177500 1 39 29 28 H 1.099950 1 120.166400 1 179.718850 1 48 39 29 H 1.100280 1 120.654160 1 178.229590 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 176.045200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 0.032800 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.443270 1 0.000000 1 0.000000 1 1 0 0 C 1.412170 1 117.538860 1 0.000000 1 1 2 0 C 1.443240 1 124.927640 1 -179.993730 1 1 2 3 C 1.439780 1 125.275690 1 150.785230 1 2 1 3 C 1.414950 1 117.187810 1 -27.218020 1 2 1 3 C 1.445000 1 124.100850 1 -27.618470 1 5 2 1 C 1.410170 1 118.017380 1 158.505000 1 5 2 1 C 1.417880 1 119.390380 1 171.631640 1 7 5 2 C 1.424610 1 120.205990 1 12.878280 1 8 5 2 C 1.431130 1 120.225000 1 -169.517940 1 8 5 2 C 1.359860 1 120.707480 1 -6.805280 1 11 8 5 C 1.365880 1 120.130200 1 3.113690 1 10 8 5 H 1.100300 1 118.625400 1 -179.930290 1 10 8 5 H 1.099830 1 121.410490 1 178.068910 1 12 11 8 H 1.100510 1 118.046020 1 173.012950 1 11 8 5 H 1.100120 1 121.236730 1 173.109400 1 13 10 8 C 1.427280 1 119.885780 1 17.926590 1 6 2 1 C 1.364190 1 120.254500 1 0.110420 1 18 6 2 H 1.100320 1 118.423560 1 177.524210 1 18 6 2 H 1.100140 1 121.354460 1 173.412910 1 19 18 6 C 1.426610 1 119.807540 1 -160.886850 1 3 1 2 C 1.364210 1 120.114480 1 -0.992070 1 22 3 1 H 1.100140 1 118.495300 1 176.789710 1 22 3 1 C 1.414860 1 117.192040 1 152.765600 1 4 1 2 H 1.100280 1 121.275030 1 173.778070 1 23 22 3 C 1.424010 1 119.925650 1 -162.988050 1 25 4 1 C 1.439800 1 125.272490 1 -29.222840 1 4 1 2 C 1.445000 1 124.099590 1 -27.624660 1 28 4 1 C 1.410260 1 118.018140 1 158.483480 1 28 4 1 C 1.418130 1 119.395440 1 171.682750 1 29 28 4 C 1.365900 1 120.174620 1 -3.014840 1 27 25 4 C 1.431070 1 120.227480 1 -169.549160 1 30 28 4 C 1.359590 1 120.694650 1 -6.875780 1 33 30 28 H 1.100300 1 121.174080 1 174.902380 1 32 27 25 H 1.103690 1 121.332350 1 177.582650 1 34 33 30 H 1.100300 1 118.026440 1 173.051660 1 33 30 28 H 1.100120 1 118.576370 1 175.712570 1 27 25 4 C 1.417350 1 122.546350 1 -14.488540 1 29 28 4 C 1.416940 1 122.561190 1 -14.442340 1 7 5 2 C 1.379020 1 121.275160 1 -177.982240 1 40 7 5 C 1.408430 1 120.414380 1 -0.044550 1 41 40 7 H 1.099520 1 119.611790 1 -178.577570 1 42 41 40 C 1.377660 1 119.671450 1 2.355730 1 42 41 40 H 1.101590 1 119.316990 1 0.607350 1 40 7 5 H 1.100160 1 120.197720 1 179.608610 1 41 40 7 H 1.100210 1 120.586680 1 178.214130 1 44 42 41 C 1.379270 1 121.243380 1 -177.968280 1 39 29 28 C 1.408360 1 120.429120 1 0.009620 1 48 39 29 H 1.099310 1 119.565160 1 -178.651420 1 49 48 39 C 1.377240 1 119.656860 1 2.358400 1 49 48 39 H 1.100920 1 119.225650 1 1.109060 1 39 29 28 H 1.099750 1 120.057910 1 179.891700 1 48 39 29 H 1.103380 1 120.575590 1 178.087720 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 177.488200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 3.836100 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.443890 1 0.000000 1 0.000000 1 1 0 0 C 1.412910 1 117.144930 1 0.000000 1 1 2 0 C 1.444530 1 125.640760 1 -179.799720 1 1 2 3 C 1.440020 1 125.579950 1 147.158340 1 2 1 3 C 1.415750 1 116.874790 1 -29.399230 1 2 1 3 C 1.445800 1 124.107220 1 -26.983980 1 5 2 1 C 1.410750 1 117.937720 1 160.390360 1 5 2 1 C 1.418270 1 119.444070 1 174.312450 1 7 5 2 C 1.424620 1 120.394890 1 11.498160 1 8 5 2 C 1.431080 1 120.423910 1 -171.638170 1 8 5 2 C 1.359390 1 120.697010 1 -6.928800 1 11 8 5 C 1.365620 1 120.090660 1 4.217920 1 10 8 5 H 1.100340 1 118.650170 1 -179.070240 1 10 8 5 H 1.100320 1 121.392430 1 178.456490 1 12 11 8 H 1.100590 1 118.057650 1 173.236300 1 11 8 5 H 1.100110 1 121.283600 1 172.898100 1 13 10 8 C 1.427540 1 119.927110 1 18.256520 1 6 2 1 C 1.364210 1 120.155340 1 1.358420 1 18 6 2 H 1.100250 1 118.448410 1 178.242860 1 18 6 2 H 1.100050 1 121.438660 1 172.556170 1 19 18 6 C 1.426510 1 119.697670 1 -158.070810 1 3 1 2 C 1.364050 1 119.932660 1 -1.610430 1 22 3 1 H 1.100000 1 118.551960 1 175.943120 1 22 3 1 C 1.415940 1 116.623990 1 149.898350 1 4 1 2 H 1.100260 1 121.327310 1 173.155030 1 23 22 3 C 1.423370 1 120.040600 1 -162.977370 1 25 4 1 C 1.440810 1 125.841690 1 -33.634900 1 4 1 2 C 1.446350 1 124.214220 1 -26.591500 1 28 4 1 C 1.411160 1 117.862020 1 160.824120 1 28 4 1 C 1.418650 1 119.490730 1 175.381810 1 29 28 4 C 1.365330 1 120.032730 1 -4.921530 1 27 25 4 C 1.430760 1 120.598180 1 -172.776500 1 30 28 4 C 1.359190 1 120.715740 1 -6.564760 1 33 30 28 H 1.100350 1 121.182220 1 175.517360 1 32 27 25 H 1.100380 1 121.408210 1 178.759420 1 34 33 30 H 1.100890 1 118.067410 1 173.701780 1 33 30 28 H 1.099960 1 118.639200 1 174.285440 1 27 25 4 C 1.417190 1 122.801540 1 -10.889920 1 29 28 4 C 1.417040 1 122.685040 1 -12.220300 1 7 5 2 C 1.379090 1 121.406040 1 -177.428800 1 40 7 5 C 1.407680 1 120.461810 1 0.205690 1 41 40 7 H 1.099480 1 119.673320 1 -178.837360 1 42 41 40 C 1.377490 1 119.582280 1 2.078650 1 42 41 40 H 1.101260 1 119.484720 1 0.953840 1 40 7 5 H 1.100000 1 120.127350 1 179.781000 1 41 40 7 H 1.100370 1 120.625460 1 178.345810 1 44 42 41 C 1.379060 1 121.475500 1 -177.860500 1 39 29 28 C 1.407290 1 120.504770 1 0.534530 1 48 39 29 H 1.099470 1 119.711480 1 -178.962770 1 49 48 39 C 1.377620 1 119.522890 1 1.916100 1 49 48 39 H 1.101240 1 119.527540 1 0.510060 1 39 29 28 H 1.099880 1 120.103630 1 -179.962800 1 48 39 29 H 1.100330 1 120.633890 1 178.275930 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 183.548300 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 1.925400 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.446040 1 0.000000 1 0.000000 1 1 0 0 C 1.415710 1 115.957650 1 0.000000 1 1 2 0 C 1.452620 1 127.404760 1 -178.170470 1 1 2 3 C 1.440740 1 125.936030 1 145.368120 1 2 1 3 C 1.418400 1 116.850870 1 -30.675530 1 2 1 3 C 1.445960 1 124.181040 1 -26.474070 1 5 2 1 C 1.411410 1 118.033670 1 161.439430 1 5 2 1 C 1.418600 1 119.492890 1 174.789100 1 7 5 2 C 1.424320 1 120.636630 1 11.309540 1 8 5 2 C 1.431000 1 120.603770 1 -172.016690 1 8 5 2 C 1.358920 1 120.672800 1 -7.007700 1 11 8 5 C 1.364560 1 119.939400 1 4.126010 1 10 8 5 H 1.100330 1 118.718630 1 -179.202810 1 10 8 5 H 1.100320 1 121.438720 1 178.485490 1 12 11 8 H 1.100630 1 118.062440 1 173.223140 1 11 8 5 H 1.100240 1 121.322740 1 172.915400 1 13 10 8 C 1.426720 1 120.357310 1 17.402580 1 6 2 1 C 1.363130 1 119.755810 1 3.084130 1 18 6 2 H 1.100080 1 118.649320 1 179.726580 1 18 6 2 H 1.100060 1 121.592640 1 172.075750 1 19 18 6 C 1.426530 1 119.984650 1 -153.064140 1 3 1 2 C 1.361540 1 119.210400 1 -0.936980 1 22 3 1 H 1.099590 1 118.811830 1 175.691010 1 22 3 1 C 1.420090 1 114.530690 1 143.444680 1 4 1 2 H 1.100210 1 121.565300 1 171.386470 1 23 22 3 C 1.421890 1 120.848430 1 -161.850580 1 25 4 1 C 1.447710 1 128.248770 1 -42.551980 1 4 1 2 C 1.452290 1 125.656310 1 -19.856210 1 28 4 1 C 1.415420 1 117.212830 1 168.193950 1 28 4 1 C 1.422220 1 119.890390 1 -174.471790 1 29 28 4 C 1.361470 1 119.401020 1 -11.214160 1 27 25 4 C 1.430910 1 122.056390 1 176.329010 1 30 28 4 C 1.355840 1 120.775950 1 -3.137220 1 33 30 28 H 1.100340 1 121.406240 1 177.660490 1 32 27 25 H 1.100200 1 121.585670 1 -178.565120 1 34 33 30 H 1.101110 1 118.081480 1 178.303370 1 33 30 28 H 1.099910 1 118.868270 1 169.513480 1 27 25 4 C 1.416810 1 123.927770 1 1.724690 1 29 28 4 C 1.416790 1 122.693280 1 -12.098610 1 7 5 2 C 1.379170 1 121.439760 1 -177.134950 1 40 7 5 C 1.407560 1 120.492130 1 0.154810 1 41 40 7 H 1.099470 1 119.698090 1 -178.782950 1 42 41 40 C 1.377380 1 119.543770 1 2.144030 1 42 41 40 H 1.101330 1 119.495030 1 1.135450 1 40 7 5 H 1.100010 1 120.113300 1 179.715390 1 41 40 7 H 1.100410 1 120.635180 1 178.329100 1 44 42 41 C 1.379620 1 122.246990 1 178.213310 1 39 29 28 C 1.406450 1 120.689160 1 3.374770 1 48 39 29 H 1.099150 1 120.002390 1 179.775500 1 49 48 39 C 1.375760 1 118.939380 1 0.840180 1 49 48 39 H 1.099200 1 119.934040 1 -3.990520 1 39 29 28 H 1.099890 1 119.914410 1 -177.988140 1 48 39 29 H 1.100630 1 120.595460 1 177.752290 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 192.332600 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 0.009400 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.443670 1 0.000000 1 0.000000 1 1 0 0 C 1.417460 1 114.954520 1 0.000000 1 1 2 0 C 1.457560 1 128.603360 1 -177.215680 1 1 2 3 C 1.444010 1 125.857970 1 144.124200 1 2 1 3 C 1.419330 1 116.857950 1 -33.215600 1 2 1 3 C 1.444460 1 124.310430 1 -25.061740 1 5 2 1 C 1.411220 1 117.948700 1 160.688900 1 5 2 1 C 1.418780 1 119.462390 1 172.808600 1 7 5 2 C 1.425160 1 120.690060 1 10.896450 1 8 5 2 C 1.430450 1 120.641410 1 -171.393870 1 8 5 2 C 1.359260 1 120.691190 1 -5.519700 1 11 8 5 C 1.363890 1 120.044590 1 3.951830 1 10 8 5 H 1.100350 1 118.663950 1 -179.093430 1 10 8 5 H 1.100400 1 121.382370 1 178.193800 1 12 11 8 H 1.100590 1 118.072320 1 174.503610 1 11 8 5 H 1.100230 1 121.359460 1 173.628710 1 13 10 8 C 1.425260 1 120.324840 1 17.950320 1 6 2 1 C 1.364130 1 119.429950 1 4.301570 1 18 6 2 H 1.100170 1 118.859870 1 -179.056560 1 18 6 2 H 1.100290 1 121.674380 1 171.436990 1 19 18 6 C 1.426900 1 119.764380 1 -148.617100 1 3 1 2 C 1.360400 1 118.795060 1 -2.038500 1 22 3 1 H 1.099730 1 118.949280 1 174.089940 1 22 3 1 C 1.422800 1 113.279710 1 139.876520 1 4 1 2 H 1.100200 1 121.687040 1 170.462080 1 23 22 3 C 1.421420 1 121.272100 1 -164.547770 1 25 4 1 C 1.450360 1 129.181840 1 -49.447680 1 4 1 2 C 1.458140 1 127.207040 1 -9.993310 1 28 4 1 C 1.418250 1 116.740930 1 179.208540 1 28 4 1 C 1.423860 1 119.792690 1 -157.741380 1 29 28 4 C 1.360510 1 118.854680 1 -16.467900 1 27 25 4 C 1.432580 1 122.468980 1 163.942770 1 30 28 4 C 1.354420 1 120.721010 1 -2.616030 1 33 30 28 H 1.099760 1 121.678720 1 -179.176510 1 32 27 25 H 1.099640 1 121.877280 1 -173.899930 1 34 33 30 H 1.101420 1 118.064650 1 -178.964080 1 33 30 28 H 1.099480 1 119.122390 1 166.073540 1 27 25 4 C 1.413170 1 125.012850 1 22.927050 1 29 28 4 C 1.416740 1 122.753620 1 -13.215900 1 7 5 2 C 1.378990 1 121.378420 1 -178.451800 1 40 7 5 C 1.407890 1 120.502120 1 0.277790 1 41 40 7 H 1.099540 1 119.692150 1 -178.616240 1 42 41 40 C 1.377170 1 119.566760 1 2.383190 1 42 41 40 H 1.101790 1 119.420230 1 -0.040150 1 40 7 5 H 1.100220 1 120.137340 1 179.878300 1 41 40 7 H 1.100150 1 120.670190 1 178.110830 1 44 42 41 C 1.380460 1 123.125470 1 -178.081060 1 39 29 28 C 1.403990 1 120.561200 1 1.525410 1 48 39 29 H 1.099240 1 120.221040 1 177.995280 1 49 48 39 C 1.376670 1 118.562780 1 -2.612460 1 49 48 39 H 1.092070 1 120.188760 1 3.883740 1 39 29 28 H 1.099190 1 119.789450 1 -178.087880 1 48 39 29 H 1.100930 1 120.452350 1 -179.346940 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 196.993800 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 3.890900 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.444790 1 0.000000 1 0.000000 1 1 0 0 C 1.418580 1 114.237480 1 0.000000 1 1 2 0 C 1.458720 1 129.818960 1 -177.949030 1 1 2 3 C 1.444120 1 125.795370 1 139.246820 1 2 1 3 C 1.417930 1 116.883330 1 -35.040220 1 2 1 3 C 1.445140 1 124.411090 1 -19.360640 1 5 2 1 C 1.412840 1 117.997840 1 163.840850 1 5 2 1 C 1.418850 1 119.424320 1 169.820470 1 7 5 2 C 1.424380 1 120.698160 1 10.578780 1 8 5 2 C 1.430590 1 120.622460 1 -169.792160 1 8 5 2 C 1.359090 1 120.746600 1 -4.164220 1 11 8 5 C 1.364200 1 120.037300 1 3.686810 1 10 8 5 H 1.100350 1 118.674130 1 -178.957160 1 10 8 5 H 1.100440 1 121.405990 1 177.364510 1 12 11 8 H 1.100760 1 118.057950 1 175.210860 1 11 8 5 H 1.100390 1 121.344570 1 174.127610 1 13 10 8 C 1.426470 1 120.215520 1 18.144730 1 6 2 1 C 1.364000 1 119.189030 1 5.831800 1 18 6 2 H 1.099570 1 118.915410 1 -178.472800 1 18 6 2 H 1.099850 1 121.726070 1 170.176510 1 19 18 6 C 1.426750 1 119.684060 1 -146.923510 1 3 1 2 C 1.360390 1 118.870350 1 -4.789740 1 22 3 1 H 1.099300 1 118.869660 1 171.779470 1 22 3 1 C 1.422840 1 113.812900 1 141.541180 1 4 1 2 H 1.099960 1 121.723130 1 171.093230 1 23 22 3 C 1.422180 1 121.464170 1 -171.073040 1 25 4 1 C 1.447290 1 128.322490 1 -51.056760 1 4 1 2 C 1.455860 1 127.512410 1 1.252580 1 28 4 1 C 1.417970 1 117.279730 1 -169.496320 1 28 4 1 C 1.422250 1 119.683310 1 -148.307650 1 29 28 4 C 1.361840 1 118.862800 1 -18.960740 1 27 25 4 C 1.433890 1 121.845240 1 156.813940 1 30 28 4 C 1.355940 1 120.736460 1 -1.568740 1 33 30 28 H 1.099930 1 121.798290 1 -176.230540 1 32 27 25 H 1.099880 1 121.934060 1 -172.497890 1 34 33 30 H 1.101000 1 117.890520 1 -177.602680 1 33 30 28 H 1.099590 1 119.083450 1 165.255480 1 27 25 4 C 1.409630 1 124.494180 1 36.234170 1 29 28 4 C 1.416280 1 122.868560 1 -15.356680 1 7 5 2 C 1.379280 1 121.360860 1 -179.697290 1 40 7 5 C 1.407640 1 120.506840 1 0.377570 1 41 40 7 H 1.099540 1 119.688810 1 -178.440650 1 42 41 40 C 1.377360 1 119.560990 1 2.566000 1 42 41 40 H 1.101690 1 119.517200 1 -1.300990 1 40 7 5 H 1.100040 1 120.112030 1 -179.998550 1 41 40 7 H 1.100420 1 120.658870 1 178.045270 1 44 42 41 C 1.381120 1 122.602980 1 -175.033820 1 39 29 28 C 1.404130 1 120.307330 1 -0.967020 1 48 39 29 H 1.099020 1 120.146550 1 177.078330 1 49 48 39 C 1.378890 1 118.850970 1 -4.990190 1 49 48 39 H 1.093150 1 118.894570 1 9.961930 1 39 29 28 H 1.099990 1 119.960690 1 179.918730 1 48 39 29 H 1.100900 1 120.599890 1 -175.934180 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 199.397200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 1.947700 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.446670 1 0.000000 1 0.000000 1 1 0 0 C 1.418790 1 113.861660 1 0.000000 1 1 2 0 C 1.457270 1 130.343720 1 179.823380 1 1 2 3 C 1.440500 1 125.844980 1 135.105240 1 2 1 3 C 1.417830 1 116.770310 1 -36.614500 1 2 1 3 C 1.447840 1 124.190850 1 -17.697370 1 5 2 1 C 1.413110 1 118.101410 1 165.999320 1 5 2 1 C 1.418870 1 119.359240 1 170.843720 1 7 5 2 C 1.423520 1 120.671730 1 9.648120 1 8 5 2 C 1.431030 1 120.586820 1 -170.766550 1 8 5 2 C 1.358750 1 120.793550 1 -4.089090 1 11 8 5 C 1.365150 1 119.959360 1 4.726650 1 10 8 5 H 1.100230 1 118.756740 1 -178.039400 1 10 8 5 H 1.100470 1 121.401140 1 177.582520 1 12 11 8 H 1.100810 1 118.026830 1 175.402460 1 11 8 5 H 1.100260 1 121.366060 1 173.882230 1 13 10 8 C 1.427840 1 120.029930 1 19.142680 1 6 2 1 C 1.363600 1 119.063060 1 6.310340 1 18 6 2 H 1.099440 1 118.914390 1 -178.539160 1 18 6 2 H 1.099780 1 121.761720 1 169.432110 1 19 18 6 C 1.425990 1 119.648050 1 -147.567110 1 3 1 2 C 1.360740 1 119.007510 1 -8.158960 1 22 3 1 H 1.099380 1 118.813470 1 169.302960 1 22 3 1 C 1.421790 1 114.713120 1 147.003370 1 4 1 2 H 1.099800 1 121.782130 1 172.395660 1 23 22 3 C 1.423590 1 121.590970 1 -178.817140 1 25 4 1 C 1.445070 1 127.049400 1 -47.815830 1 4 1 2 C 1.452500 1 127.811560 1 13.217180 1 28 4 1 C 1.417110 1 117.572640 1 -159.094710 1 28 4 1 C 1.420730 1 119.619680 1 -145.381180 1 29 28 4 C 1.362940 1 118.921270 1 -19.653970 1 27 25 4 C 1.434310 1 121.136710 1 152.957280 1 30 28 4 C 1.357320 1 120.794600 1 1.178550 1 33 30 28 H 1.100100 1 121.817050 1 -173.550920 1 32 27 25 H 1.099750 1 121.951710 1 -172.265360 1 34 33 30 H 1.100520 1 117.785670 1 -175.041870 1 33 30 28 H 1.099630 1 119.043910 1 165.760800 1 27 25 4 C 1.408690 1 123.649230 1 41.848180 1 29 28 4 C 1.416070 1 123.021140 1 -13.675210 1 7 5 2 C 1.379670 1 121.403120 1 179.905390 1 40 7 5 C 1.407190 1 120.512690 1 0.466550 1 41 40 7 H 1.099550 1 119.720900 1 -178.585210 1 42 41 40 C 1.377640 1 119.529600 1 2.362030 1 42 41 40 H 1.101710 1 119.754340 1 -1.611340 1 40 7 5 H 1.100090 1 120.079490 1 -179.887760 1 41 40 7 H 1.100440 1 120.632150 1 178.123470 1 44 42 41 C 1.381870 1 121.898640 1 -175.451280 1 39 29 28 C 1.404820 1 120.255940 1 -1.618000 1 48 39 29 H 1.098990 1 119.982920 1 176.731280 1 49 48 39 C 1.380080 1 119.156150 1 -5.833540 1 49 48 39 H 1.097300 1 118.184660 1 10.249510 1 39 29 28 H 1.100120 1 119.959210 1 179.414900 1 48 39 29 H 1.100100 1 120.649580 1 -174.988250 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 200.884400 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 0.032400 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.447990 1 0.000000 1 0.000000 1 1 0 0 C 1.418970 1 113.582030 1 0.000000 1 1 2 0 C 1.454990 1 130.435700 1 177.189780 1 1 2 3 C 1.438450 1 126.101860 1 132.306790 1 2 1 3 C 1.417650 1 116.554170 1 -38.402130 1 2 1 3 C 1.449440 1 124.019370 1 -19.358200 1 5 2 1 C 1.412750 1 118.026170 1 166.056140 1 5 2 1 C 1.419080 1 119.287610 1 173.750130 1 7 5 2 C 1.423460 1 120.657080 1 8.805010 1 8 5 2 C 1.431390 1 120.580100 1 -172.568070 1 8 5 2 C 1.358630 1 120.772850 1 -5.032710 1 11 8 5 C 1.365890 1 119.874220 1 6.334000 1 10 8 5 H 1.100130 1 118.805310 1 -176.877230 1 10 8 5 H 1.100560 1 121.391060 1 178.372820 1 12 11 8 H 1.100780 1 118.020530 1 174.918750 1 11 8 5 H 1.100100 1 121.425270 1 173.121410 1 13 10 8 C 1.428750 1 119.782420 1 21.198090 1 6 2 1 C 1.363370 1 118.998160 1 5.734860 1 18 6 2 H 1.099410 1 118.891400 1 -179.374990 1 18 6 2 H 1.099500 1 121.764780 1 168.972700 1 19 18 6 C 1.425360 1 119.629960 1 -149.270910 1 3 1 2 C 1.360550 1 119.038540 1 -11.324590 1 22 3 1 H 1.098970 1 118.819480 1 167.170650 1 22 3 1 C 1.420930 1 115.327830 1 153.528880 1 4 1 2 H 1.099680 1 121.856240 1 173.956360 1 23 22 3 C 1.424900 1 121.675700 1 174.260600 1 25 4 1 C 1.445380 1 126.199540 1 -42.642780 1 4 1 2 C 1.450140 1 128.254320 1 23.243190 1 28 4 1 C 1.416020 1 117.481030 1 -151.196550 1 28 4 1 C 1.420000 1 119.609400 1 -146.200300 1 29 28 4 C 1.363590 1 118.937860 1 -19.040750 1 27 25 4 C 1.434440 1 120.724010 1 151.598580 1 30 28 4 C 1.357350 1 120.794810 1 3.948970 1 33 30 28 H 1.102690 1 121.748690 1 -171.766440 1 32 27 25 H 1.099500 1 121.986380 1 -172.704740 1 34 33 30 H 1.100310 1 117.726570 1 -172.850450 1 33 30 28 H 1.099620 1 119.030380 1 167.059330 1 27 25 4 C 1.409540 1 123.054160 1 42.740320 1 29 28 4 C 1.415920 1 123.122780 1 -9.986020 1 7 5 2 C 1.379950 1 121.428210 1 -179.920920 1 40 7 5 C 1.406900 1 120.522710 1 0.380150 1 41 40 7 H 1.099620 1 119.735180 1 -178.881570 1 42 41 40 C 1.377870 1 119.522630 1 1.885190 1 42 41 40 H 1.101640 1 119.904990 1 -1.200640 1 40 7 5 H 1.100150 1 120.054720 1 -179.901080 1 41 40 7 H 1.100550 1 120.601040 1 178.459240 1 44 42 41 C 1.383570 1 121.563620 1 -177.554560 1 39 29 28 C 1.404670 1 120.298380 1 -1.252270 1 48 39 29 H 1.097920 1 119.759980 1 176.930520 1 49 48 39 C 1.380610 1 119.330590 1 -5.809620 1 49 48 39 H 1.098800 1 118.265760 1 7.954930 1 39 29 28 H 1.100500 1 119.822760 1 179.387000 1 48 39 29 H 1.100710 1 120.753760 1 -175.075510 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 202.465200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 6.795800 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.449920 1 0.000000 1 0.000000 1 1 0 0 C 1.419420 1 113.379360 1 0.000000 1 1 2 0 C 1.452430 1 130.314050 1 174.046620 1 1 2 3 C 1.437710 1 126.671550 1 130.188130 1 2 1 3 C 1.417660 1 116.213530 1 -40.065040 1 2 1 3 C 1.449810 1 123.854750 1 -22.088960 1 5 2 1 C 1.412860 1 117.935620 1 165.609600 1 5 2 1 C 1.419290 1 119.331530 1 177.523710 1 7 5 2 C 1.423640 1 120.661720 1 7.599100 1 8 5 2 C 1.431410 1 120.626270 1 -175.076640 1 8 5 2 C 1.358460 1 120.754410 1 -5.969940 1 11 8 5 C 1.366300 1 119.727230 1 8.438930 1 10 8 5 H 1.100010 1 118.865970 1 -175.400180 1 10 8 5 H 1.100470 1 121.389880 1 179.250390 1 12 11 8 H 1.100860 1 118.018770 1 174.464640 1 11 8 5 H 1.099900 1 121.515130 1 172.170990 1 13 10 8 C 1.429420 1 119.568700 1 23.722000 1 6 2 1 C 1.363290 1 118.954030 1 4.623200 1 18 6 2 H 1.099260 1 118.867150 1 179.353330 1 18 6 2 H 1.099710 1 121.786790 1 168.641570 1 19 18 6 C 1.424610 1 119.761300 1 -152.149450 1 3 1 2 C 1.361290 1 118.974150 1 -14.702800 1 22 3 1 H 1.099340 1 118.856260 1 165.148430 1 22 3 1 C 1.420310 1 115.919660 1 161.709520 1 4 1 2 H 1.099480 1 121.959910 1 175.996160 1 23 22 3 C 1.426030 1 121.724080 1 167.216790 1 25 4 1 C 1.446540 1 125.684160 1 -35.355580 1 4 1 2 C 1.448480 1 128.494140 1 33.056870 1 28 4 1 C 1.415590 1 117.364080 1 -144.253110 1 28 4 1 C 1.419530 1 119.707370 1 -149.300340 1 29 28 4 C 1.363530 1 119.041820 1 -17.355590 1 27 25 4 C 1.433960 1 120.411000 1 151.859490 1 30 28 4 C 1.358530 1 120.775310 1 6.746290 1 33 30 28 H 1.099660 1 121.785290 1 -170.189560 1 32 27 25 H 1.099420 1 121.982810 1 -173.579150 1 34 33 30 H 1.100400 1 117.737150 1 -170.764830 1 33 30 28 H 1.099710 1 118.948900 1 169.115710 1 27 25 4 C 1.409240 1 122.380430 1 40.995530 1 29 28 4 C 1.416320 1 123.113400 1 -5.604570 1 7 5 2 C 1.379790 1 121.458220 1 -179.498080 1 40 7 5 C 1.406870 1 120.528430 1 0.225820 1 41 40 7 H 1.099580 1 119.736950 1 -179.165780 1 42 41 40 C 1.377770 1 119.519200 1 1.414350 1 42 41 40 H 1.101520 1 119.923970 1 -0.570310 1 40 7 5 H 1.100200 1 120.046970 1 -179.978280 1 41 40 7 H 1.100520 1 120.589630 1 178.832570 1 44 42 41 C 1.382280 1 121.386060 1 179.465150 1 39 29 28 C 1.404950 1 120.352460 1 -0.348280 1 48 39 29 H 1.099210 1 119.838560 1 176.806370 1 49 48 39 C 1.380340 1 119.450110 1 -5.462880 1 49 48 39 H 1.099630 1 118.169200 1 4.424100 1 39 29 28 H 1.100580 1 119.826850 1 179.807450 1 48 39 29 H 1.099990 1 120.684610 1 -175.728160 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 203.233400 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 5.826200 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.450880 1 0.000000 1 0.000000 1 1 0 0 C 1.419510 1 113.364960 1 0.000000 1 1 2 0 C 1.451080 1 130.074150 1 172.373520 1 1 2 3 C 1.437640 1 127.014120 1 129.741050 1 2 1 3 C 1.417610 1 116.064290 1 -40.558120 1 2 1 3 C 1.449330 1 123.740290 1 -23.869420 1 5 2 1 C 1.412850 1 117.909320 1 164.979690 1 5 2 1 C 1.419290 1 119.374250 1 179.239700 1 7 5 2 C 1.423910 1 120.641260 1 7.252530 1 8 5 2 C 1.431260 1 120.634430 1 -176.148960 1 8 5 2 C 1.358640 1 120.734440 1 -6.451910 1 11 8 5 C 1.366360 1 119.636190 1 9.335680 1 10 8 5 H 1.099930 1 118.892360 1 -174.820290 1 10 8 5 H 1.100430 1 121.382440 1 179.581170 1 12 11 8 H 1.100850 1 118.031380 1 174.158310 1 11 8 5 H 1.099820 1 121.554930 1 171.703440 1 13 10 8 C 1.429520 1 119.472910 1 24.970830 1 6 2 1 C 1.363210 1 118.953900 1 3.843790 1 18 6 2 H 1.099230 1 118.851400 1 178.575200 1 18 6 2 H 1.099680 1 121.782950 1 168.594880 1 19 18 6 C 1.424510 1 119.861730 1 -154.165590 1 3 1 2 C 1.361370 1 118.939140 1 -16.282980 1 22 3 1 H 1.099300 1 118.876450 1 164.307970 1 22 3 1 C 1.420120 1 116.190390 1 166.309760 1 4 1 2 H 1.099410 1 122.010340 1 177.161220 1 23 22 3 C 1.426560 1 121.695630 1 163.890020 1 25 4 1 C 1.447130 1 125.568420 1 -31.005050 1 4 1 2 C 1.447140 1 128.476760 1 37.521470 1 28 4 1 C 1.415020 1 117.341170 1 -141.289860 1 28 4 1 C 1.419170 1 119.744000 1 -151.125310 1 29 28 4 C 1.363650 1 119.124390 1 -16.203360 1 27 25 4 C 1.433740 1 120.272690 1 152.384040 1 30 28 4 C 1.358840 1 120.745900 1 7.904080 1 33 30 28 H 1.099530 1 121.780790 1 -169.665710 1 32 27 25 H 1.099410 1 121.969240 1 -174.030380 1 34 33 30 H 1.100380 1 117.750320 1 -170.000910 1 33 30 28 H 1.099760 1 118.898350 1 170.339000 1 27 25 4 C 1.409770 1 122.060550 1 39.703720 1 29 28 4 C 1.416760 1 123.049280 1 -3.852080 1 7 5 2 C 1.379560 1 121.457640 1 -179.094160 1 40 7 5 C 1.407060 1 120.520480 1 0.124270 1 41 40 7 H 1.099580 1 119.722970 1 -179.277940 1 42 41 40 C 1.377670 1 119.532710 1 1.230750 1 42 41 40 H 1.101420 1 119.860550 1 -0.073870 1 40 7 5 H 1.100210 1 120.059060 1 179.946000 1 41 40 7 H 1.100530 1 120.585760 1 178.987270 1 44 42 41 C 1.382160 1 121.292100 1 178.122540 1 39 29 28 C 1.405330 1 120.356410 1 0.129520 1 48 39 29 H 1.099310 1 119.791640 1 176.798410 1 49 48 39 C 1.380320 1 119.525170 1 -5.347930 1 49 48 39 H 1.100190 1 118.121830 1 2.775390 1 39 29 28 H 1.100780 1 119.858360 1 -179.924480 1 48 39 29 H 1.100000 1 120.696400 1 -176.013980 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 204.376400 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 3.901100 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.451920 1 0.000000 1 0.000000 1 1 0 0 C 1.419420 1 113.465960 1 0.000000 1 1 2 0 C 1.448750 1 129.372080 1 169.577940 1 1 2 3 C 1.437450 1 127.589840 1 130.023080 1 2 1 3 C 1.417450 1 115.925490 1 -40.844500 1 2 1 3 C 1.447870 1 123.479790 1 -27.740410 1 5 2 1 C 1.412570 1 117.892980 1 162.805440 1 5 2 1 C 1.419090 1 119.408700 1 -178.625400 1 7 5 2 C 1.424560 1 120.509630 1 7.597120 1 8 5 2 C 1.430870 1 120.568000 1 -177.068730 1 8 5 2 C 1.359180 1 120.670690 1 -7.633680 1 11 8 5 C 1.366570 1 119.493120 1 10.317830 1 10 8 5 H 1.099790 1 118.927200 1 -174.342950 1 10 8 5 H 1.100350 1 121.363090 1 -179.940290 1 12 11 8 H 1.100750 1 118.069470 1 173.310720 1 11 8 5 H 1.099720 1 121.593200 1 170.899730 1 13 10 8 C 1.429390 1 119.273120 1 27.039970 1 6 2 1 C 1.363220 1 118.991920 1 2.163630 1 18 6 2 H 1.099220 1 118.820320 1 177.050440 1 18 6 2 H 1.099670 1 121.753870 1 168.743520 1 19 18 6 C 1.424580 1 120.046450 1 -158.280130 1 3 1 2 C 1.361490 1 118.853780 1 -18.625170 1 22 3 1 H 1.099220 1 118.926840 1 163.235720 1 22 3 1 C 1.419960 1 116.531210 1 174.424450 1 4 1 2 H 1.099310 1 122.065080 1 179.238520 1 23 22 3 C 1.427470 1 121.566330 1 158.797940 1 25 4 1 C 1.448050 1 125.599130 1 -23.005980 1 4 1 2 C 1.445030 1 128.291190 1 44.083020 1 28 4 1 C 1.414090 1 117.309150 1 -137.158370 1 28 4 1 C 1.418710 1 119.758260 1 -154.323780 1 29 28 4 C 1.363940 1 119.294000 1 -13.929450 1 27 25 4 C 1.433240 1 120.075950 1 153.635190 1 30 28 4 C 1.359210 1 120.679260 1 9.523160 1 33 30 28 H 1.100100 1 121.755050 1 -169.159950 1 32 27 25 H 1.099400 1 121.930570 1 -174.776620 1 34 33 30 H 1.099580 1 117.835810 1 -168.906830 1 33 30 28 H 1.099970 1 118.806740 1 172.560830 1 27 25 4 C 1.410820 1 121.659050 1 37.160630 1 29 28 4 C 1.417700 1 122.877400 1 -2.336990 1 7 5 2 C 1.379080 1 121.399570 1 -178.099310 1 40 7 5 C 1.407600 1 120.501660 1 0.032390 1 41 40 7 H 1.099590 1 119.675790 1 -179.412050 1 42 41 40 C 1.377470 1 119.587580 1 1.052080 1 42 41 40 H 1.101390 1 119.663500 1 1.069620 1 40 7 5 H 1.100210 1 120.096370 1 179.839870 1 41 40 7 H 1.100530 1 120.588430 1 179.101480 1 44 42 41 C 1.381760 1 121.138750 1 176.188410 1 39 29 28 C 1.405980 1 120.390250 1 0.757140 1 48 39 29 H 1.099300 1 119.707130 1 176.922360 1 49 48 39 C 1.379840 1 119.633940 1 -5.013910 1 49 48 39 H 1.100930 1 118.150330 1 0.412380 1 39 29 28 H 1.101180 1 119.904950 1 -179.593290 1 48 39 29 H 1.099920 1 120.708170 1 -176.550210 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 205.509900 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 1.961500 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.452290 1 0.000000 1 0.000000 1 1 0 0 C 1.419130 1 113.687830 1 0.000000 1 1 2 0 C 1.446840 1 128.442360 1 167.037340 1 1 2 3 C 1.437100 1 128.118450 1 131.492370 1 2 1 3 C 1.417320 1 115.904950 1 -40.449540 1 2 1 3 C 1.446070 1 123.190980 1 -32.013620 1 5 2 1 C 1.411960 1 117.919000 1 159.770560 1 5 2 1 C 1.418810 1 119.387720 1 -177.523370 1 7 5 2 C 1.425210 1 120.300650 1 8.762080 1 8 5 2 C 1.430550 1 120.434460 1 -177.031100 1 8 5 2 C 1.359670 1 120.587340 1 -9.035380 1 11 8 5 C 1.366930 1 119.371980 1 10.680790 1 10 8 5 H 1.099650 1 118.957660 1 -174.387860 1 10 8 5 H 1.100290 1 121.340330 1 -179.542790 1 12 11 8 H 1.100610 1 118.106980 1 172.309040 1 11 8 5 H 1.099650 1 121.597190 1 170.176490 1 13 10 8 C 1.429090 1 119.074190 1 28.855520 1 6 2 1 C 1.363290 1 119.052790 1 0.245750 1 18 6 2 H 1.099230 1 118.795030 1 175.430970 1 18 6 2 H 1.099670 1 121.720390 1 169.118210 1 19 18 6 C 1.424970 1 120.232630 1 -162.895850 1 3 1 2 C 1.361780 1 118.741890 1 -20.505300 1 22 3 1 H 1.099170 1 118.983140 1 162.554000 1 22 3 1 C 1.420010 1 116.704030 1 -177.537100 1 4 1 2 H 1.099250 1 122.098510 1 -178.681400 1 23 22 3 C 1.427810 1 121.357070 1 154.268660 1 25 4 1 C 1.448800 1 125.898010 1 -14.764790 1 4 1 2 C 1.443450 1 128.028110 1 49.719360 1 28 4 1 C 1.413200 1 117.228200 1 -133.879680 1 28 4 1 C 1.418620 1 119.723210 1 -157.771360 1 29 28 4 C 1.364110 1 119.441610 1 -11.417810 1 27 25 4 C 1.432710 1 119.947090 1 155.188580 1 30 28 4 C 1.359900 1 120.580820 1 10.911960 1 33 30 28 H 1.099560 1 121.771550 1 -168.734170 1 32 27 25 H 1.099400 1 121.899130 1 -175.500840 1 34 33 30 H 1.100150 1 117.864440 1 -168.158320 1 33 30 28 H 1.099830 1 118.707360 1 174.957270 1 27 25 4 C 1.411820 1 121.416300 1 34.158370 1 29 28 4 C 1.418450 1 122.662890 1 -2.417870 1 7 5 2 C 1.378680 1 121.295020 1 -177.036530 1 40 7 5 C 1.408190 1 120.479820 1 0.033460 1 41 40 7 H 1.099610 1 119.618450 1 -179.438090 1 42 41 40 C 1.377350 1 119.665800 1 1.062350 1 42 41 40 H 1.101530 1 119.442150 1 2.245400 1 40 7 5 H 1.100160 1 120.144240 1 179.773500 1 41 40 7 H 1.100490 1 120.606640 1 179.065750 1 44 42 41 C 1.381420 1 121.036170 1 174.336860 1 39 29 28 C 1.406370 1 120.438910 1 1.317050 1 48 39 29 H 1.099420 1 119.660060 1 177.097390 1 49 48 39 C 1.379560 1 119.697180 1 -4.561390 1 49 48 39 H 1.101390 1 118.315150 1 -1.937880 1 39 29 28 H 1.100580 1 119.910340 1 -179.108900 1 48 39 29 H 1.099990 1 120.721950 1 -177.123190 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 206.796900 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 9.938300 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.452290 1 0.000000 1 0.000000 1 1 0 0 C 1.418530 1 114.070930 1 0.000000 1 1 2 0 C 1.445480 1 127.289370 1 164.618040 1 1 2 3 C 1.436860 1 128.647410 1 134.482330 1 2 1 3 C 1.417320 1 115.950530 1 -39.167740 1 2 1 3 C 1.444100 1 122.909170 1 -36.733700 1 5 2 1 C 1.411200 1 117.992280 1 156.075950 1 5 2 1 C 1.418430 1 119.343030 1 -177.146080 1 7 5 2 C 1.425690 1 120.057320 1 10.394370 1 8 5 2 C 1.430380 1 120.245920 1 -176.231700 1 8 5 2 C 1.360160 1 120.490940 1 -10.520640 1 11 8 5 C 1.367290 1 119.260830 1 10.577670 1 10 8 5 H 1.099530 1 118.988570 1 -174.793330 1 10 8 5 H 1.100210 1 121.335700 1 -179.410070 1 12 11 8 H 1.100450 1 118.146110 1 171.127290 1 11 8 5 H 1.099640 1 121.576000 1 169.592740 1 13 10 8 C 1.428550 1 118.925410 1 30.449060 1 6 2 1 C 1.363290 1 119.132410 1 -2.047420 1 18 6 2 H 1.099260 1 118.767950 1 173.621220 1 18 6 2 H 1.099660 1 121.697290 1 169.787100 1 19 18 6 C 1.425710 1 120.462290 1 -168.480580 1 3 1 2 C 1.362090 1 118.612910 1 -22.036040 1 22 3 1 H 1.099130 1 119.039550 1 162.225930 1 22 3 1 C 1.420180 1 116.751910 1 -168.857140 1 4 1 2 H 1.099280 1 122.117630 1 -176.444590 1 23 22 3 C 1.428290 1 121.053550 1 150.134660 1 25 4 1 C 1.449210 1 126.511820 1 -5.416010 1 4 1 2 C 1.442040 1 127.588040 1 54.867950 1 28 4 1 C 1.412390 1 117.179580 1 -131.338400 1 28 4 1 C 1.418620 1 119.644380 1 -161.627110 1 29 28 4 C 1.364460 1 119.604080 1 -8.508850 1 27 25 4 C 1.432190 1 119.819760 1 157.150260 1 30 28 4 C 1.360360 1 120.466330 1 12.244050 1 33 30 28 H 1.099330 1 121.799130 1 -168.569970 1 32 27 25 H 1.099380 1 121.860960 1 -176.254020 1 34 33 30 H 1.099530 1 117.978370 1 -167.329780 1 33 30 28 H 1.099820 1 118.606740 1 177.587700 1 27 25 4 C 1.412810 1 121.249050 1 30.727150 1 29 28 4 C 1.418800 1 122.365460 1 -3.559690 1 7 5 2 C 1.378530 1 121.166730 1 -175.563170 1 40 7 5 C 1.408710 1 120.443630 1 -0.101050 1 41 40 7 H 1.099640 1 119.552470 1 -179.450950 1 42 41 40 C 1.377460 1 119.765420 1 1.110590 1 42 41 40 H 1.101850 1 119.212010 1 3.717580 1 40 7 5 H 1.100100 1 120.194610 1 179.579170 1 41 40 7 H 1.100450 1 120.627700 1 179.085680 1 44 42 41 C 1.381150 1 120.953390 1 172.390360 1 39 29 28 C 1.406740 1 120.466420 1 1.969470 1 48 39 29 H 1.099780 1 119.636550 1 177.199600 1 49 48 39 C 1.379270 1 119.761670 1 -4.129320 1 49 48 39 H 1.101530 1 118.491010 1 -4.494410 1 39 29 28 H 1.100770 1 119.989210 1 -178.663530 1 48 39 29 H 1.100010 1 120.723650 1 -177.729490 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 207.883200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 8.023300 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.451950 1 0.000000 1 0.000000 1 1 0 0 C 1.417780 1 114.566220 1 0.000000 1 1 2 0 C 1.444980 1 126.176180 1 162.696050 1 1 2 3 C 1.437160 1 129.088590 1 138.593450 1 2 1 3 C 1.417500 1 116.008820 1 -37.133580 1 2 1 3 C 1.442650 1 122.737470 1 -41.177620 1 5 2 1 C 1.410510 1 118.069170 1 152.452650 1 5 2 1 C 1.418080 1 119.315210 1 -177.138560 1 7 5 2 C 1.426030 1 119.857570 1 11.981450 1 8 5 2 C 1.430460 1 120.067190 1 -175.136260 1 8 5 2 C 1.360560 1 120.402120 1 -11.803920 1 11 8 5 C 1.367440 1 119.165720 1 10.226150 1 10 8 5 H 1.099420 1 119.016590 1 -175.329980 1 10 8 5 H 1.100090 1 121.363470 1 -179.519610 1 12 11 8 H 1.100290 1 118.171850 1 169.959570 1 11 8 5 H 1.099610 1 121.551600 1 169.192420 1 13 10 8 C 1.427890 1 118.878310 1 31.558210 1 6 2 1 C 1.363240 1 119.214660 1 -4.419890 1 18 6 2 H 1.099280 1 118.746530 1 171.852050 1 18 6 2 H 1.099640 1 121.700190 1 170.676720 1 19 18 6 C 1.426760 1 120.673900 1 -174.117020 1 3 1 2 C 1.362260 1 118.522900 1 -22.918170 1 22 3 1 H 1.099090 1 119.071470 1 162.339100 1 22 3 1 C 1.420120 1 116.729850 1 -161.034100 1 4 1 2 H 1.099220 1 122.115710 1 -174.429000 1 23 22 3 C 1.428350 1 120.714530 1 147.251300 1 25 4 1 C 1.448860 1 127.189410 1 3.429650 1 4 1 2 C 1.440810 1 126.980420 1 58.246110 1 28 4 1 C 1.411460 1 117.238020 1 -130.143090 1 28 4 1 C 1.418420 1 119.580960 1 -164.938180 1 29 28 4 C 1.364860 1 119.765310 1 -5.786960 1 27 25 4 C 1.431750 1 119.715750 1 159.171330 1 30 28 4 C 1.360810 1 120.380860 1 13.069980 1 33 30 28 H 1.099440 1 121.783790 1 -168.763450 1 32 27 25 H 1.099430 1 121.801250 1 -176.871980 1 34 33 30 H 1.099910 1 118.015570 1 -167.023710 1 33 30 28 H 1.099880 1 118.497970 1 179.880030 1 27 25 4 C 1.413970 1 121.108790 1 27.644210 1 29 28 4 C 1.418660 1 122.050080 1 -4.887590 1 7 5 2 C 1.378720 1 121.054280 1 -173.804420 1 40 7 5 C 1.408910 1 120.404460 1 -0.468840 1 41 40 7 H 1.099660 1 119.508730 1 -179.502510 1 42 41 40 C 1.377800 1 119.855940 1 1.138670 1 42 41 40 H 1.102140 1 119.022780 1 5.239390 1 40 7 5 H 1.100010 1 120.232360 1 179.203120 1 41 40 7 H 1.100390 1 120.639230 1 179.204190 1 44 42 41 C 1.380810 1 120.874790 1 171.037320 1 39 29 28 C 1.407310 1 120.462710 1 2.438270 1 48 39 29 H 1.099500 1 119.566700 1 177.368670 1 49 48 39 C 1.379050 1 119.830320 1 -3.824650 1 49 48 39 H 1.101580 1 118.548470 1 -6.089720 1 39 29 28 H 1.100420 1 120.040820 1 -178.278430 1 48 39 29 H 1.100010 1 120.727290 1 -178.147750 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 208.732200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 6.082500 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.451200 1 0.000000 1 0.000000 1 1 0 0 C 1.417050 1 115.087530 1 0.000000 1 1 2 0 C 1.445080 1 125.202770 1 161.216070 1 1 2 3 C 1.437960 1 129.414490 1 143.515960 1 2 1 3 C 1.417710 1 116.079800 1 -34.551990 1 2 1 3 C 1.441530 1 122.707330 1 -45.496480 1 5 2 1 C 1.409910 1 118.112300 1 148.777160 1 5 2 1 C 1.417680 1 119.309680 1 -177.623790 1 7 5 2 C 1.426330 1 119.682700 1 13.627060 1 8 5 2 C 1.430550 1 119.907210 1 -173.851640 1 8 5 2 C 1.360920 1 120.326970 1 -12.836270 1 11 8 5 C 1.367350 1 119.089160 1 9.686230 1 10 8 5 H 1.099330 1 119.033860 1 -175.987110 1 10 8 5 H 1.100000 1 121.409960 1 -179.700280 1 12 11 8 H 1.100150 1 118.191520 1 168.958800 1 11 8 5 H 1.099620 1 121.521310 1 168.920810 1 13 10 8 C 1.427140 1 118.901230 1 32.282240 1 6 2 1 C 1.363190 1 119.279170 1 -6.845860 1 18 6 2 H 1.099320 1 118.735950 1 170.163200 1 18 6 2 H 1.099580 1 121.726470 1 171.763790 1 19 18 6 C 1.427830 1 120.853220 1 -179.588410 1 3 1 2 C 1.362390 1 118.477020 1 -23.164770 1 22 3 1 H 1.099080 1 119.079500 1 162.862280 1 22 3 1 C 1.420010 1 116.659650 1 -154.199450 1 4 1 2 H 1.099290 1 122.094730 1 -172.746290 1 23 22 3 C 1.428350 1 120.406430 1 145.525150 1 25 4 1 C 1.448050 1 127.846130 1 11.643230 1 4 1 2 C 1.439900 1 126.272210 1 59.984870 1 28 4 1 C 1.410810 1 117.363360 1 -130.208340 1 28 4 1 C 1.418070 1 119.539610 1 -168.022000 1 29 28 4 C 1.365280 1 119.900500 1 -3.316880 1 27 25 4 C 1.431410 1 119.640250 1 161.247330 1 30 28 4 C 1.361280 1 120.318540 1 13.638180 1 33 30 28 H 1.099380 1 121.790590 1 -169.092620 1 32 27 25 H 1.099490 1 121.744640 1 -177.443350 1 34 33 30 H 1.099900 1 118.073810 1 -166.840860 1 33 30 28 H 1.099920 1 118.423320 1 -178.111150 1 27 25 4 C 1.415000 1 121.005810 1 24.574710 1 29 28 4 C 1.418440 1 121.735010 1 -6.545530 1 7 5 2 C 1.378970 1 120.949120 1 -171.958980 1 40 7 5 C 1.409020 1 120.371760 1 -1.088020 1 41 40 7 H 1.099660 1 119.475030 1 -179.415430 1 42 41 40 C 1.378110 1 119.934290 1 1.231640 1 42 41 40 H 1.102300 1 118.848080 1 6.647550 1 40 7 5 H 1.099930 1 120.253600 1 178.655860 1 41 40 7 H 1.100330 1 120.644400 1 179.396150 1 44 42 41 C 1.380320 1 120.801190 1 170.001520 1 39 29 28 C 1.407840 1 120.463410 1 2.769680 1 48 39 29 H 1.099480 1 119.509290 1 177.553530 1 49 48 39 C 1.378670 1 119.888200 1 -3.468320 1 49 48 39 H 1.101620 1 118.572690 1 -7.157390 1 39 29 28 H 1.100330 1 120.057870 1 -178.031850 1 48 39 29 H 1.100000 1 120.733430 1 -178.545830 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 209.578300 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 4.084100 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.450090 1 0.000000 1 0.000000 1 1 0 0 C 1.416470 1 115.602640 1 0.000000 1 1 2 0 C 1.445780 1 124.382040 1 160.021060 1 1 2 3 C 1.439230 1 129.631680 1 149.492750 1 2 1 3 C 1.418120 1 116.165290 1 -31.334520 1 2 1 3 C 1.440570 1 122.872740 1 -50.057280 1 5 2 1 C 1.409440 1 118.092700 1 144.654070 1 5 2 1 C 1.417320 1 119.313460 1 -178.851280 1 7 5 2 C 1.426740 1 119.511030 1 15.580420 1 8 5 2 C 1.430670 1 119.745710 1 -172.148510 1 8 5 2 C 1.361250 1 120.264970 1 -13.674870 1 11 8 5 C 1.367230 1 119.027190 1 8.890420 1 10 8 5 H 1.099260 1 119.043540 1 -176.849890 1 10 8 5 H 1.099840 1 121.459040 1 179.971360 1 12 11 8 H 1.100010 1 118.201580 1 168.061100 1 11 8 5 H 1.099680 1 121.498890 1 168.695800 1 13 10 8 C 1.426370 1 118.976170 1 32.749330 1 6 2 1 C 1.363210 1 119.302030 1 -9.515830 1 18 6 2 H 1.099340 1 118.747040 1 168.400230 1 18 6 2 H 1.099500 1 121.775670 1 173.123150 1 19 18 6 C 1.428940 1 121.008660 1 174.709370 1 3 1 2 C 1.362400 1 118.461020 1 -22.849560 1 22 3 1 H 1.099090 1 119.073180 1 163.811520 1 22 3 1 C 1.419770 1 116.522220 1 -147.688480 1 4 1 2 H 1.099150 1 122.063860 1 -171.200210 1 23 22 3 C 1.428010 1 120.126130 1 144.626660 1 25 4 1 C 1.446920 1 128.530480 1 20.018160 1 4 1 2 C 1.439380 1 125.485380 1 60.361210 1 28 4 1 C 1.410220 1 117.526950 1 -131.410500 1 28 4 1 C 1.417880 1 119.516350 1 -171.334890 1 29 28 4 C 1.365620 1 120.011930 1 -0.829510 1 27 25 4 C 1.431200 1 119.630950 1 163.601530 1 30 28 4 C 1.361480 1 120.270260 1 14.084580 1 33 30 28 H 1.099270 1 121.793730 1 -169.621300 1 32 27 25 H 1.099570 1 121.692270 1 -178.088470 1 34 33 30 H 1.099890 1 118.122360 1 -166.781650 1 33 30 28 H 1.099740 1 118.367300 1 -176.188660 1 27 25 4 C 1.415860 1 120.973760 1 20.995810 1 29 28 4 C 1.418150 1 121.429510 1 -8.910630 1 7 5 2 C 1.379200 1 120.838670 1 -170.118730 1 40 7 5 C 1.409090 1 120.359580 1 -1.864140 1 41 40 7 H 1.099600 1 119.454720 1 -179.195790 1 42 41 40 C 1.378280 1 119.994730 1 1.345930 1 42 41 40 H 1.102150 1 118.705810 1 7.942730 1 40 7 5 H 1.099810 1 120.270130 1 178.024870 1 41 40 7 H 1.100190 1 120.663790 1 179.664240 1 44 42 41 C 1.380090 1 120.749830 1 169.175640 1 39 29 28 C 1.408190 1 120.477410 1 2.959570 1 48 39 29 H 1.099560 1 119.480430 1 177.839960 1 49 48 39 C 1.378490 1 119.919920 1 -2.938130 1 49 48 39 H 1.101630 1 118.594200 1 -8.152910 1 39 29 28 H 1.100210 1 120.081250 1 -177.924730 1 48 39 29 H 1.100050 1 120.724660 1 -179.007570 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 210.375900 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 2.044000 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.448950 1 0.000000 1 0.000000 1 1 0 0 C 1.416150 1 116.061000 1 0.000000 1 1 2 0 C 1.446710 1 123.860710 1 159.237270 1 1 2 3 C 1.440910 1 129.721930 1 156.023390 1 2 1 3 C 1.418580 1 116.224830 1 -27.686630 1 2 1 3 C 1.439920 1 123.253060 1 -54.148790 1 5 2 1 C 1.409260 1 118.010540 1 140.641350 1 5 2 1 C 1.417310 1 119.339030 1 179.471460 1 7 5 2 C 1.426920 1 119.383550 1 17.540790 1 8 5 2 C 1.430860 1 119.638520 1 -170.308640 1 8 5 2 C 1.361490 1 120.224990 1 -14.234910 1 11 8 5 C 1.366990 1 118.979060 1 7.946360 1 10 8 5 H 1.099210 1 119.045090 1 -177.803980 1 10 8 5 H 1.099790 1 121.516630 1 179.605150 1 12 11 8 H 1.099940 1 118.203730 1 167.386030 1 11 8 5 H 1.099710 1 121.482280 1 168.564800 1 13 10 8 C 1.425750 1 119.113730 1 32.851930 1 6 2 1 C 1.363060 1 119.284420 1 -12.201490 1 18 6 2 H 1.099250 1 118.768390 1 166.713810 1 18 6 2 H 1.099390 1 121.852760 1 174.657130 1 19 18 6 C 1.429860 1 121.126650 1 169.221870 1 3 1 2 C 1.362610 1 118.506910 1 -21.942080 1 22 3 1 H 1.099150 1 119.037710 1 165.162100 1 22 3 1 C 1.419590 1 116.389610 1 -141.960540 1 4 1 2 H 1.099240 1 122.032220 1 -169.954820 1 23 22 3 C 1.427610 1 119.885420 1 144.533040 1 25 4 1 C 1.445430 1 129.123140 1 27.997040 1 4 1 2 C 1.439170 1 124.716980 1 59.657810 1 28 4 1 C 1.409730 1 117.696570 1 -133.453450 1 28 4 1 C 1.417730 1 119.479370 1 -174.398090 1 29 28 4 C 1.366000 1 120.078840 1 1.420670 1 27 25 4 C 1.431070 1 119.635660 1 165.887500 1 30 28 4 C 1.361460 1 120.234360 1 14.396610 1 33 30 28 H 1.099240 1 121.783450 1 -170.246000 1 32 27 25 H 1.099610 1 121.642000 1 -178.679030 1 34 33 30 H 1.099870 1 118.157240 1 -166.800050 1 33 30 28 H 1.099810 1 118.334370 1 -174.568390 1 27 25 4 C 1.416300 1 120.983510 1 17.599340 1 29 28 4 C 1.417690 1 121.197500 1 -11.493250 1 7 5 2 C 1.379560 1 120.754150 1 -168.860260 1 40 7 5 C 1.409030 1 120.378210 1 -2.502190 1 41 40 7 H 1.099640 1 119.449970 1 -178.893430 1 42 41 40 C 1.378450 1 120.015300 1 1.555940 1 42 41 40 H 1.101890 1 118.636460 1 8.827280 1 40 7 5 H 1.099830 1 120.258620 1 177.622720 1 41 40 7 H 1.100190 1 120.675230 1 179.796820 1 44 42 41 C 1.379860 1 120.719010 1 168.612710 1 39 29 28 C 1.408320 1 120.471170 1 3.023470 1 48 39 29 H 1.099580 1 119.471470 1 178.125270 1 49 48 39 C 1.378450 1 119.949530 1 -2.440760 1 49 48 39 H 1.101530 1 118.619270 1 -8.968650 1 39 29 28 H 1.100050 1 120.126620 1 -177.803460 1 48 39 29 H 1.100060 1 120.708720 1 -179.393510 1 51 49 48 SUMMARY 20-Oct-93 AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) C 34H 20 symmetrisch octaheliceen TS TEST ON RESIDUES SATISFIED IN BFGS OR DFP SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 210.826442 KCAL ELECTRONIC ENERGY = -45166.459669 EV CORE-CORE REPULSION = 40542.798228 EV GRADIENT NORM = 0.366862 DIPOLE = 0.340060 DEBYE NO. OF FILLED LEVELS = 78 IONISATION POTENTIAL = 8.036001 EV MOLECULAR WEIGHT = 428.532 MOLECULAR POINT GROUP = CS COMPUTATION TIME = 4767.45 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 RHF GNORM=0.01 PRECISE T=200000 SYMMETRY NOINTER NOXYZ symmetrisch octaheliceen TS C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0028 C 1.447828 1 0.000000 0 0.000000 0 1 0 0 0.0018 C 1.416039 1 116.548567 1 0.000000 0 1 2 0 -0.0530 C 1.447808 1 123.640691 1 158.846670 1 1 2 3 0.0018 C 1.443219 1 129.587363 1 -36.848930 1 2 1 4 -0.0007 C 1.419183 1 116.278929 1 -22.737892 1 2 1 3 -0.0468 C 1.439405 1 123.911708 1 -57.672367 1 5 2 1 -0.0136 C 1.409383 1 117.867924 1 136.587419 1 5 2 1 -0.0444 C 1.417489 1 119.403321 1 177.195727 1 7 5 2 -0.0339 C 1.426938 1 119.326181 1 19.596244 1 8 5 2 -0.1106 C 1.430973 1 119.615771 1 -168.188946 1 8 5 2 -0.1174 C 1.361514 1 120.212832 1 -14.486793 1 11 8 5 -0.1137 C 1.366533 1 118.945298 1 6.689910 1 10 8 5 -0.1229 H 1.099203 1 119.042567 1 -178.971756 1 10 8 5 0.1363 H 1.099686 1 121.580355 1 179.183337 1 12 11 8 0.1333 H 1.099876 1 118.186219 1 166.967922 1 11 8 5 0.1348 H 1.099766 1 121.474324 1 168.581125 1 13 10 8 0.1366 C 1.425412 1 119.371075 1 32.263865 1 6 2 1 -0.1179 C 1.362853 1 119.218520 1 -15.218501 1 18 6 2 -0.1194 H 1.099371 1 118.795710 1 164.986880 1 18 6 2 0.1400 H 1.099253 1 121.960842 1 176.670051 1 19 18 6 0.1366 C 1.430700 1 121.189466 1 163.025673 1 3 1 2 -0.1194 C 1.362863 1 118.645159 1 -20.142093 1 22 3 1 -0.1179 H 1.099255 1 118.961567 1 167.271514 1 22 3 1 0.1366 C 1.419193 1 116.280237 1 -136.115372 1 4 1 2 -0.0468 H 1.099370 1 121.985365 1 -168.820662 1 23 22 3 0.1400 C 1.427035 1 119.630362 1 145.255178 1 25 4 1 -0.1229 C 1.443214 1 129.586414 1 36.848930 0 4 1 2 -0.0007 C 1.439398 1 123.914477 1 57.666033 1 28 4 1 -0.0135 C 1.409377 1 117.867176 1 -136.590408 1 28 4 1 -0.0444 C 1.417456 1 119.402896 1 -177.191273 1 29 28 4 -0.0339 C 1.426931 1 119.325371 1 -19.600900 1 30 28 4 -0.1106 C 1.430986 1 119.615115 1 168.179766 1 30 28 4 -0.1174 C 1.361516 1 120.211578 1 14.488474 1 33 30 28 -0.1137 H 1.099196 1 119.044636 1 178.977897 1 32 30 28 0.1363 H 1.099685 1 121.580569 1 -179.180845 1 34 33 30 0.1333 H 1.099878 1 118.189682 1 -166.956312 1 33 30 28 0.1348 H 1.099769 1 118.329954 1 -173.027580 1 27 25 4 0.1366 C 1.416933 1 121.045253 1 14.413314 1 29 28 4 -0.1071 C 1.416919 1 121.045513 1 -14.410295 1 7 5 2 -0.1071 C 1.379717 1 120.708487 1 -168.383536 1 40 7 5 -0.1294 C 1.408654 1 120.429571 1 -2.933377 1 41 40 7 -0.1243 H 1.099590 1 119.457218 1 -178.451791 1 42 41 40 0.1295 C 1.378468 1 119.992236 1 1.990816 1 42 41 40 -0.1186 H 1.101593 1 118.620962 1 9.265928 1 40 7 5 0.1400 H 1.099890 1 120.209822 1 177.596742 1 41 40 7 0.1294 H 1.100111 1 120.689004 1 179.671663 1 44 42 41 0.1303 C 1.379735 1 120.709185 1 168.369090 1 39 29 28 -0.1294 C 1.408675 1 120.428610 1 2.940406 1 48 39 29 -0.1243 H 1.099582 1 119.458558 1 178.460318 1 49 48 39 0.1295 C 1.414872 1 119.699744 1 -172.289998 1 31 29 28 -0.1187 H 1.101558 1 118.622713 1 -9.264452 1 39 29 28 0.1400 H 1.099866 1 120.209628 1 -177.598077 1 48 39 29 0.1294 H 1.100126 1 118.840341 1 -177.470939 1 51 31 29 0.1303 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 210.249600 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 2.002300 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.446520 1 0.000000 1 0.000000 1 1 0 0 C 1.416190 1 116.960990 1 0.000000 1 1 2 0 C 1.449140 1 123.927570 1 159.158770 1 1 2 3 C 1.445730 1 129.029020 1 174.221710 1 2 1 3 C 1.419610 1 116.410950 1 -16.237010 1 2 1 3 C 1.439160 1 124.844460 1 -59.844780 1 5 2 1 C 1.409810 1 117.669480 1 133.054930 1 5 2 1 C 1.417730 1 119.488340 1 173.908210 1 7 5 2 C 1.426650 1 119.317950 1 21.853600 1 8 5 2 C 1.431060 1 119.635680 1 -165.511270 1 8 5 2 C 1.361430 1 120.239140 1 -14.356580 1 11 8 5 C 1.365940 1 118.963430 1 4.834000 1 10 8 5 H 1.099250 1 119.022490 1 179.434170 1 10 8 5 H 1.099570 1 121.649930 1 178.588600 1 12 11 8 H 1.099860 1 118.152360 1 166.791240 1 11 8 5 H 1.099820 1 121.460420 1 168.827800 1 13 10 8 C 1.425470 1 119.732820 1 30.446370 1 6 2 1 C 1.362560 1 119.099540 1 -18.275820 1 18 6 2 H 1.099330 1 118.843520 1 163.448660 1 18 6 2 H 1.099130 1 122.067020 1 179.225400 1 19 18 6 C 1.431300 1 121.134420 1 156.641000 1 3 1 2 C 1.363110 1 118.892080 1 -17.159380 1 22 3 1 H 1.099410 1 118.831420 1 170.298070 1 22 3 1 C 1.418500 1 116.214240 1 -130.970530 1 4 1 2 H 1.099300 1 121.933950 1 -167.988720 1 23 22 3 C 1.426170 1 119.431570 1 147.162880 1 25 4 1 C 1.440590 1 129.718560 1 45.827940 1 4 1 2 C 1.440030 1 123.172580 1 53.489570 1 28 4 1 C 1.409270 1 118.027540 1 -141.319100 1 28 4 1 C 1.417300 1 119.332540 1 -179.790520 1 29 28 4 C 1.367060 1 120.100680 1 5.962250 1 27 25 4 C 1.430840 1 119.651830 1 170.634490 1 30 28 4 C 1.361470 1 120.229960 1 14.158950 1 33 30 28 H 1.099220 1 121.708310 1 -172.024310 1 32 27 25 H 1.099800 1 121.506630 1 -179.671030 1 34 33 30 H 1.099950 1 118.204300 1 -167.485370 1 33 30 28 H 1.099720 1 118.369520 1 -171.646560 1 27 25 4 C 1.417790 1 121.232510 1 11.036290 1 29 28 4 C 1.416210 1 120.977960 1 -18.148670 1 7 5 2 C 1.379860 1 120.723690 1 -168.687910 1 40 7 5 C 1.408260 1 120.473600 1 -3.020030 1 41 40 7 H 1.099560 1 119.471500 1 -178.078100 1 42 41 40 C 1.378430 1 119.943990 1 2.519460 1 42 41 40 H 1.101520 1 118.615800 1 8.854630 1 40 7 5 H 1.100060 1 120.116920 1 177.825780 1 41 40 7 H 1.100020 1 120.711000 1 179.334230 1 44 42 41 C 1.379510 1 120.766320 1 169.025150 1 39 29 28 C 1.409060 1 120.373370 1 2.402930 1 48 39 29 H 1.099640 1 119.450050 1 178.956710 1 49 48 39 C 1.378430 1 120.014250 1 -1.502000 1 49 48 39 H 1.101950 1 118.642870 1 -8.706110 1 39 29 28 H 1.099820 1 120.262530 1 -177.671140 1 48 39 29 H 1.100190 1 120.673280 1 -179.791390 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 209.470200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 3.928800 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.445650 1 0.000000 1 0.000000 1 1 0 0 C 1.416540 1 117.105460 1 0.000000 1 1 2 0 C 1.450230 1 124.471870 1 159.871720 1 1 2 3 C 1.447070 1 128.448010 1 -178.844700 1 2 1 3 C 1.419830 1 116.544550 1 -11.387800 1 2 1 3 C 1.439300 1 125.585330 1 -60.399480 1 5 2 1 C 1.410260 1 117.504410 1 131.193800 1 5 2 1 C 1.417880 1 119.511790 1 170.916220 1 7 5 2 C 1.426280 1 119.315390 1 23.539290 1 8 5 2 C 1.431180 1 119.631690 1 -163.296090 1 8 5 2 C 1.361340 1 120.272310 1 -14.037880 1 11 8 5 C 1.365590 1 119.003800 1 3.190130 1 10 8 5 H 1.099300 1 119.003320 1 178.077150 1 10 8 5 H 1.099510 1 121.696210 1 178.004910 1 12 11 8 H 1.099840 1 118.120180 1 166.782870 1 11 8 5 H 1.099830 1 121.461940 1 169.135880 1 13 10 8 C 1.425730 1 119.995790 1 28.533560 1 6 2 1 C 1.362500 1 118.979550 1 -20.078390 1 18 6 2 H 1.099290 1 118.888790 1 162.713720 1 18 6 2 H 1.099100 1 122.119120 1 -178.907950 1 19 18 6 C 1.431570 1 121.020140 1 152.804490 1 3 1 2 C 1.363190 1 119.076940 1 -14.677000 1 22 3 1 H 1.099510 1 118.732820 1 172.641590 1 22 3 1 C 1.418060 1 116.154680 1 -128.396750 1 4 1 2 H 1.099360 1 121.917540 1 -167.662490 1 23 22 3 C 1.425400 1 119.381220 1 148.973160 1 25 4 1 C 1.439060 1 129.610250 1 51.132060 1 4 1 2 C 1.440680 1 122.838210 1 49.492370 1 28 4 1 C 1.409490 1 118.102300 1 -145.182450 1 28 4 1 C 1.417410 1 119.317120 1 178.654260 1 29 28 4 C 1.367280 1 120.051300 1 7.394770 1 27 25 4 C 1.430700 1 119.765050 1 172.383310 1 30 28 4 C 1.361250 1 120.272930 1 13.588150 1 33 30 28 H 1.099280 1 121.665200 1 -172.797090 1 32 27 25 H 1.099910 1 121.454790 1 179.974350 1 34 33 30 H 1.100040 1 118.201740 1 -168.162450 1 33 30 28 H 1.099700 1 118.423890 1 -170.837270 1 27 25 4 C 1.418230 1 121.458710 1 8.583020 1 29 28 4 C 1.415790 1 120.984160 1 -21.451100 1 7 5 2 C 1.380180 1 120.752740 1 -169.287960 1 40 7 5 C 1.408140 1 120.479050 1 -2.928870 1 41 40 7 H 1.099520 1 119.482130 1 -177.803930 1 42 41 40 C 1.378520 1 119.913310 1 3.006610 1 42 41 40 H 1.101650 1 118.594690 1 8.014420 1 40 7 5 H 1.100290 1 120.083170 1 177.955240 1 41 40 7 H 1.100060 1 120.729630 1 178.949310 1 44 42 41 C 1.379210 1 120.851330 1 170.323080 1 39 29 28 C 1.409150 1 120.359790 1 1.770960 1 48 39 29 H 1.099650 1 119.456000 1 179.228310 1 49 48 39 C 1.378310 1 119.989550 1 -1.329580 1 49 48 39 H 1.102230 1 118.719520 1 -7.802630 1 39 29 28 H 1.099860 1 120.267550 1 -178.095370 1 48 39 29 H 1.100260 1 120.661120 1 -179.632930 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 208.661400 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 5.902800 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.445080 1 0.000000 1 0.000000 1 1 0 0 C 1.417110 1 117.140730 1 0.000000 1 1 2 0 C 1.451300 1 125.282880 1 160.979010 1 1 2 3 C 1.448140 1 127.791750 1 -171.915100 1 2 1 3 C 1.420020 1 116.663890 1 -6.215680 1 2 1 3 C 1.439970 1 126.342120 1 -59.885810 1 5 2 1 C 1.410870 1 117.347630 1 130.148510 1 5 2 1 C 1.418090 1 119.542800 1 167.727590 1 7 5 2 C 1.425720 1 119.356220 1 25.079700 1 8 5 2 C 1.431410 1 119.644570 1 -161.049260 1 8 5 2 C 1.361220 1 120.323650 1 -13.588020 1 11 8 5 C 1.365230 1 119.051740 1 1.336520 1 10 8 5 H 1.099310 1 118.975990 1 176.623470 1 10 8 5 H 1.099470 1 121.749240 1 177.388590 1 12 11 8 H 1.099770 1 118.081150 1 166.838640 1 11 8 5 H 1.099750 1 121.460890 1 169.624680 1 13 10 8 C 1.426200 1 120.283170 1 26.003100 1 6 2 1 C 1.362350 1 118.852030 1 -21.536560 1 18 6 2 H 1.099210 1 118.933790 1 162.292910 1 18 6 2 H 1.099080 1 122.160000 1 -177.004370 1 19 18 6 C 1.431700 1 120.851600 1 149.449430 1 3 1 2 C 1.363210 1 119.251930 1 -11.957490 1 22 3 1 H 1.099580 1 118.632820 1 175.108700 1 22 3 1 C 1.417720 1 116.072540 1 -126.529300 1 4 1 2 H 1.099330 1 121.916410 1 -167.530600 1 23 22 3 C 1.424540 1 119.386270 1 150.946560 1 25 4 1 C 1.437890 1 129.389640 1 55.621670 1 4 1 2 C 1.441620 1 122.703520 1 45.103520 1 28 4 1 C 1.409960 1 118.112060 1 -149.121730 1 28 4 1 C 1.417760 1 119.312570 1 177.541760 1 29 28 4 C 1.367410 1 119.969550 1 8.673510 1 27 25 4 C 1.430590 1 119.922980 1 173.987150 1 30 28 4 C 1.360910 1 120.334310 1 12.755130 1 33 30 28 H 1.099350 1 121.620080 1 -173.561120 1 32 27 25 H 1.100050 1 121.408260 1 179.671160 1 34 33 30 H 1.100170 1 118.190790 1 -169.043690 1 33 30 28 H 1.099670 1 118.494670 1 -170.156800 1 27 25 4 C 1.418470 1 121.759350 1 6.363060 1 29 28 4 C 1.414890 1 121.017160 1 -24.870420 1 7 5 2 C 1.380360 1 120.807080 1 -170.107160 1 40 7 5 C 1.407800 1 120.465790 1 -2.743950 1 41 40 7 H 1.099450 1 119.520790 1 -177.514260 1 42 41 40 C 1.378640 1 119.881390 1 3.513910 1 42 41 40 H 1.101640 1 118.574600 1 7.051860 1 40 7 5 H 1.100350 1 120.063930 1 178.062690 1 41 40 7 H 1.100020 1 120.735620 1 178.507680 1 44 42 41 C 1.378970 1 120.958270 1 172.118320 1 39 29 28 C 1.409060 1 120.374090 1 1.024030 1 48 39 29 H 1.099680 1 119.476230 1 179.433190 1 49 48 39 C 1.378130 1 119.928740 1 -1.218130 1 49 48 39 H 1.102330 1 118.861890 1 -6.534020 1 39 29 28 H 1.099980 1 120.248530 1 -178.712220 1 48 39 29 H 1.100380 1 120.642720 1 -179.373220 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 207.830600 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 7.839900 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.444980 1 0.000000 1 0.000000 1 1 0 0 C 1.417810 1 117.092560 1 0.000000 1 1 2 0 C 1.451970 1 126.234490 1 162.403750 1 1 2 3 C 1.448880 1 127.151130 1 -165.363340 1 2 1 3 C 1.420140 1 116.734050 1 -0.961210 1 2 1 3 C 1.440890 1 127.016920 1 -58.099250 1 5 2 1 C 1.411530 1 117.232670 1 130.185970 1 5 2 1 C 1.418440 1 119.584190 1 164.770790 1 7 5 2 C 1.424960 1 119.461990 1 26.232220 1 8 5 2 C 1.431760 1 119.721820 1 -159.062640 1 8 5 2 C 1.360860 1 120.383910 1 -13.029230 1 11 8 5 C 1.364830 1 119.101790 1 -0.591010 1 10 8 5 H 1.099370 1 118.963020 1 175.169150 1 10 8 5 H 1.099440 1 121.804930 1 176.834450 1 12 11 8 H 1.099980 1 118.008320 1 167.042940 1 11 8 5 H 1.099820 1 121.480990 1 170.249940 1 13 10 8 C 1.426870 1 120.580290 1 22.923060 1 6 2 1 C 1.362250 1 118.735030 1 -22.530690 1 18 6 2 H 1.099250 1 118.972080 1 162.209820 1 18 6 2 H 1.099090 1 122.187410 1 -175.183830 1 19 18 6 C 1.431570 1 120.657250 1 146.845160 1 3 1 2 C 1.363240 1 119.401100 1 -9.249780 1 22 3 1 H 1.099650 1 118.545420 1 177.477560 1 22 3 1 C 1.417480 1 116.006780 1 -125.533880 1 4 1 2 H 1.099330 1 121.932130 1 -167.559190 1 23 22 3 C 1.423750 1 119.418150 1 152.862680 1 25 4 1 C 1.437130 1 129.067470 1 58.857960 1 4 1 2 C 1.442710 1 122.742640 1 40.950920 1 28 4 1 C 1.410540 1 118.066590 1 -152.643090 1 28 4 1 C 1.418080 1 119.316190 1 177.130850 1 29 28 4 C 1.367430 1 119.880120 1 9.651100 1 27 25 4 C 1.430440 1 120.076060 1 175.193390 1 30 28 4 C 1.360540 1 120.405470 1 11.747670 1 33 30 28 H 1.099430 1 121.574000 1 -174.222550 1 32 27 25 H 1.100140 1 121.365920 1 179.499220 1 34 33 30 H 1.100300 1 118.172710 1 -170.015480 1 33 30 28 H 1.099650 1 118.566670 1 -169.675010 1 27 25 4 C 1.418660 1 122.065580 1 4.817290 1 29 28 4 C 1.413860 1 121.112200 1 -27.807150 1 7 5 2 C 1.380770 1 120.876980 1 -171.092890 1 40 7 5 C 1.407280 1 120.462670 1 -2.412360 1 41 40 7 H 1.099500 1 119.564840 1 -177.372840 1 42 41 40 C 1.378990 1 119.830070 1 3.833580 1 42 41 40 H 1.101570 1 118.551140 1 6.029930 1 40 7 5 H 1.100480 1 120.039020 1 178.303480 1 41 40 7 H 1.100000 1 120.728850 1 178.128280 1 44 42 41 C 1.378700 1 121.059730 1 173.898530 1 39 29 28 C 1.408890 1 120.406200 1 0.442210 1 48 39 29 H 1.099660 1 119.508090 1 179.503060 1 49 48 39 C 1.377770 1 119.851870 1 -1.135250 1 49 48 39 H 1.102140 1 119.029350 1 -5.167290 1 39 29 28 H 1.100030 1 120.227350 1 -179.231650 1 48 39 29 H 1.100410 1 120.634600 1 -179.190240 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 206.466400 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 1.947500 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.445790 1 0.000000 1 0.000000 1 1 0 0 C 1.418740 1 116.894000 1 0.000000 1 1 2 0 C 1.452330 1 127.603340 1 164.857100 1 1 2 3 C 1.449180 1 126.331760 1 -156.958280 1 2 1 3 C 1.420120 1 116.749290 1 6.267000 1 2 1 3 C 1.442330 1 127.734010 1 -53.652370 1 5 2 1 C 1.412480 1 117.181760 1 131.881990 1 5 2 1 C 1.418650 1 119.672940 1 160.619020 1 7 5 2 C 1.423780 1 119.655640 1 27.222910 1 8 5 2 C 1.432310 1 119.861630 1 -156.617930 1 8 5 2 C 1.360250 1 120.494630 1 -11.910660 1 11 8 5 C 1.364320 1 119.180830 1 -3.473840 1 10 8 5 H 1.099830 1 118.962460 1 173.140430 1 10 8 5 H 1.099360 1 121.869120 1 176.073600 1 12 11 8 H 1.101030 1 117.867190 1 167.696690 1 11 8 5 H 1.099970 1 121.515760 1 171.487600 1 13 10 8 C 1.428090 1 120.960620 1 17.852060 1 6 2 1 C 1.361990 1 118.619440 1 -23.033850 1 18 6 2 H 1.099150 1 118.999080 1 162.746970 1 18 6 2 H 1.099110 1 122.202640 1 -172.922350 1 19 18 6 C 1.431010 1 120.392040 1 144.526400 1 3 1 2 C 1.363290 1 119.546120 1 -5.675400 1 22 3 1 H 1.099720 1 118.460450 1 -179.551110 1 22 3 1 C 1.417310 1 115.937750 1 -125.658230 1 4 1 2 H 1.099330 1 121.958990 1 -167.876300 1 23 22 3 C 1.422870 1 119.524920 1 155.462790 1 25 4 1 C 1.436910 1 128.519220 1 61.193410 1 4 1 2 C 1.444580 1 122.977120 1 35.504050 1 28 4 1 C 1.411400 1 117.970810 1 -157.056350 1 28 4 1 C 1.418540 1 119.355250 1 177.196960 1 29 28 4 C 1.367170 1 119.764720 1 10.625590 1 27 25 4 C 1.430390 1 120.299030 1 176.495180 1 30 28 4 C 1.360040 1 120.516550 1 10.140370 1 33 30 28 H 1.099550 1 121.512480 1 -175.043210 1 32 27 25 H 1.100260 1 121.333680 1 179.409450 1 34 33 30 H 1.100510 1 118.137190 1 -171.450890 1 33 30 28 H 1.099640 1 118.651650 1 -169.257420 1 27 25 4 C 1.418770 1 122.449520 1 3.210840 1 29 28 4 C 1.412530 1 121.280180 1 -31.639440 1 7 5 2 C 1.381270 1 120.969600 1 -172.852450 1 40 7 5 C 1.406670 1 120.464300 1 -1.821550 1 41 40 7 H 1.099200 1 119.613160 1 -177.234460 1 42 41 40 C 1.379230 1 119.748470 1 4.227740 1 42 41 40 H 1.101540 1 118.460430 1 3.891460 1 40 7 5 H 1.101390 1 119.993840 1 178.798500 1 41 40 7 H 1.100050 1 120.726870 1 177.601060 1 44 42 41 C 1.378520 1 121.200230 1 175.993830 1 39 29 28 C 1.408600 1 120.454960 1 0.045560 1 48 39 29 H 1.099630 1 119.569270 1 179.441190 1 49 48 39 C 1.377390 1 119.738080 1 -1.102010 1 49 48 39 H 1.101770 1 119.267990 1 -3.309280 1 39 29 28 H 1.100120 1 120.182350 1 -179.646370 1 48 39 29 H 1.100460 1 120.623860 1 -179.071610 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 205.344200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 3.873600 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.447090 1 0.000000 1 0.000000 1 1 0 0 C 1.419190 1 116.652940 1 0.000000 1 1 2 0 C 1.452270 1 128.583370 1 167.061800 1 1 2 3 C 1.448700 1 125.842140 1 -151.123570 1 2 1 3 C 1.420010 1 116.689380 1 11.608180 1 2 1 3 C 1.443630 1 128.070810 1 -48.949640 1 5 2 1 C 1.413320 1 117.242870 1 134.314890 1 5 2 1 C 1.418620 1 119.730060 1 157.252660 1 7 5 2 C 1.422810 1 119.808120 1 27.552710 1 8 5 2 C 1.432770 1 119.964080 1 -154.958430 1 8 5 2 C 1.359850 1 120.596620 1 -10.694800 1 11 8 5 C 1.364080 1 119.221760 1 -5.845600 1 10 8 5 H 1.099600 1 118.958140 1 171.587150 1 10 8 5 H 1.099390 1 121.905430 1 175.382330 1 12 11 8 H 1.100150 1 117.850730 1 168.296300 1 11 8 5 H 1.099840 1 121.539060 1 172.723410 1 13 10 8 C 1.429040 1 121.197620 1 13.486450 1 6 2 1 C 1.361790 1 118.575870 1 -22.706710 1 18 6 2 H 1.099280 1 119.009330 1 163.637560 1 18 6 2 H 1.099200 1 122.200970 1 -171.477760 1 19 18 6 C 1.430350 1 120.210420 1 143.619950 1 3 1 2 C 1.363280 1 119.608570 1 -3.092230 1 22 3 1 H 1.099680 1 118.422160 1 -177.507800 1 22 3 1 C 1.417340 1 115.903800 1 -126.841730 1 4 1 2 H 1.099230 1 121.972150 1 -168.303240 1 23 22 3 C 1.422290 1 119.664070 1 157.524570 1 25 4 1 C 1.437160 1 128.048760 1 61.395560 1 4 1 2 C 1.446330 1 123.230910 1 31.416180 1 28 4 1 C 1.412060 1 117.914310 1 -160.220670 1 28 4 1 C 1.418860 1 119.393770 1 177.627580 1 29 28 4 C 1.366890 1 119.698550 1 11.103870 1 27 25 4 C 1.430600 1 120.456280 1 177.075160 1 30 28 4 C 1.359600 1 120.599370 1 8.842990 1 33 30 28 H 1.099680 1 121.463080 1 -175.675210 1 32 27 25 H 1.100300 1 121.344270 1 179.588170 1 34 33 30 H 1.100640 1 118.102300 1 -172.446660 1 33 30 28 H 1.099660 1 118.702550 1 -169.145350 1 27 25 4 C 1.418370 1 122.694070 1 2.338680 1 29 28 4 C 1.411660 1 121.445050 1 -34.614430 1 7 5 2 C 1.381470 1 121.046550 1 -174.623880 1 40 7 5 C 1.406320 1 120.433870 1 -1.219620 1 41 40 7 H 1.099440 1 119.664770 1 -177.075690 1 42 41 40 C 1.379610 1 119.687600 1 4.627120 1 42 41 40 H 1.101350 1 118.291420 1 1.574910 1 40 7 5 H 1.100640 1 119.909600 1 179.201760 1 41 40 7 H 1.099990 1 120.723080 1 177.031410 1 44 42 41 C 1.378730 1 121.310410 1 177.189430 1 39 29 28 C 1.408110 1 120.483500 1 -0.034710 1 48 39 29 H 1.099610 1 119.626380 1 179.439320 1 49 48 39 C 1.377370 1 119.654470 1 -1.053990 1 49 48 39 H 1.101510 1 119.472420 1 -2.079670 1 39 29 28 H 1.100170 1 120.136330 1 -179.785520 1 48 39 29 H 1.100510 1 120.603450 1 -179.071440 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 204.214000 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 5.788400 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.449120 1 0.000000 1 0.000000 1 1 0 0 C 1.419470 1 116.371730 1 0.000000 1 1 2 0 C 1.451830 1 129.495120 1 169.736780 1 1 2 3 C 1.447930 1 125.578890 1 -145.537410 1 2 1 3 C 1.420000 1 116.490330 1 17.026700 1 2 1 3 C 1.445350 1 128.329300 1 -43.174960 1 5 2 1 C 1.414200 1 117.315050 1 137.710330 1 5 2 1 C 1.418770 1 119.765040 1 153.833530 1 7 5 2 C 1.421940 1 119.996080 1 27.510410 1 8 5 2 C 1.433330 1 120.107400 1 -153.456260 1 8 5 2 C 1.359330 1 120.690660 1 -9.250280 1 11 8 5 C 1.363860 1 119.238840 1 -8.382070 1 10 8 5 H 1.099620 1 118.972180 1 170.024720 1 10 8 5 H 1.099390 1 121.941000 1 174.646040 1 12 11 8 H 1.100300 1 117.788950 1 169.157160 1 11 8 5 H 1.099810 1 121.582930 1 174.235750 1 13 10 8 C 1.430040 1 121.402910 1 8.533940 1 6 2 1 C 1.361520 1 118.575020 1 -21.810320 1 18 6 2 H 1.099330 1 118.996560 1 164.998170 1 18 6 2 H 1.099270 1 122.194120 1 -170.168060 1 19 18 6 C 1.429520 1 120.071710 1 143.480150 1 3 1 2 C 1.363210 1 119.643520 1 -0.501290 1 22 3 1 H 1.099690 1 118.405010 1 -175.555710 1 22 3 1 C 1.417480 1 115.939550 1 -129.145280 1 4 1 2 H 1.099230 1 121.981710 1 -168.905080 1 23 22 3 C 1.421750 1 119.851560 1 159.802410 1 25 4 1 C 1.437500 1 127.507700 1 60.107020 1 4 1 2 C 1.448120 1 123.520680 1 27.125830 1 28 4 1 C 1.412640 1 117.895160 1 -163.200520 1 28 4 1 C 1.419130 1 119.408260 1 178.871040 1 29 28 4 C 1.366540 1 119.666980 1 11.243740 1 27 25 4 C 1.430930 1 120.584310 1 177.001930 1 30 28 4 C 1.359100 1 120.681650 1 7.437660 1 33 30 28 H 1.099820 1 121.401660 1 -176.296830 1 32 27 25 H 1.100360 1 121.365920 1 -179.991070 1 34 33 30 H 1.100770 1 118.062820 1 -173.450400 1 33 30 28 H 1.099730 1 118.740220 1 -169.313440 1 27 25 4 C 1.417560 1 122.904910 1 2.443570 1 29 28 4 C 1.410610 1 121.705850 1 -37.558070 1 7 5 2 C 1.381830 1 121.162380 1 -176.505820 1 40 7 5 C 1.405850 1 120.381720 1 -0.655300 1 41 40 7 H 1.099520 1 119.733260 1 -176.856910 1 42 41 40 C 1.380000 1 119.615150 1 5.095780 1 42 41 40 H 1.100880 1 118.136240 1 -0.791650 1 40 7 5 H 1.100720 1 119.875170 1 179.608230 1 41 40 7 H 1.099980 1 120.711270 1 176.433210 1 44 42 41 C 1.379150 1 121.411930 1 178.253010 1 39 29 28 C 1.407510 1 120.504500 1 -0.035870 1 48 39 29 H 1.099580 1 119.684610 1 179.400250 1 49 48 39 C 1.377500 1 119.577720 1 -1.063160 1 49 48 39 H 1.101380 1 119.695940 1 -0.895160 1 39 29 28 H 1.100210 1 120.090390 1 -179.849690 1 48 39 29 H 1.100530 1 120.587500 1 -179.100270 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 202.930800 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 2.067300 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.451700 1 0.000000 1 0.000000 1 1 0 0 C 1.419550 1 116.121560 1 0.000000 1 1 2 0 C 1.450510 1 130.188280 1 172.904050 1 1 2 3 C 1.446920 1 125.601490 1 -140.067070 1 2 1 3 C 1.420190 1 116.085990 1 22.695170 1 2 1 3 C 1.447700 1 128.493830 1 -35.770240 1 5 2 1 C 1.415170 1 117.348010 1 142.420380 1 5 2 1 C 1.419320 1 119.735690 1 150.382240 1 7 5 2 C 1.421240 1 120.247470 1 26.952990 1 8 5 2 C 1.433810 1 120.322170 1 -152.136640 1 8 5 2 C 1.358660 1 120.766690 1 -7.477140 1 11 8 5 C 1.363560 1 119.229820 1 -11.205890 1 10 8 5 H 1.099490 1 118.988280 1 168.399520 1 10 8 5 H 1.099380 1 121.984000 1 173.856180 1 12 11 8 H 1.100070 1 117.750490 1 170.240150 1 11 8 5 H 1.099730 1 121.659310 1 176.156540 1 13 10 8 C 1.431040 1 121.548130 1 2.675760 1 6 2 1 C 1.361470 1 118.660980 1 -20.087650 1 18 6 2 H 1.099450 1 118.943360 1 167.060960 1 18 6 2 H 1.099400 1 122.182540 1 -169.003580 1 19 18 6 C 1.428570 1 119.965150 1 144.228310 1 3 1 2 C 1.363270 1 119.678710 1 2.077930 1 22 3 1 H 1.099710 1 118.397130 1 -173.753260 1 22 3 1 C 1.417650 1 116.121440 1 -132.676560 1 4 1 2 H 1.099230 1 121.970290 1 -169.735070 1 23 22 3 C 1.421340 1 120.014110 1 162.122010 1 25 4 1 C 1.437660 1 126.874000 1 57.070170 1 4 1 2 C 1.449570 1 123.790570 1 23.101800 1 28 4 1 C 1.412850 1 117.917370 1 -165.285770 1 28 4 1 C 1.419300 1 119.356860 1 -178.582320 1 29 28 4 C 1.366300 1 119.703150 1 10.717780 1 27 25 4 C 1.431320 1 120.634420 1 175.755980 1 30 28 4 C 1.358540 1 120.744570 1 6.243140 1 33 30 28 H 1.099950 1 121.317390 1 -176.727590 1 32 27 25 H 1.100440 1 121.386120 1 -179.457870 1 34 33 30 H 1.100840 1 118.024520 1 -174.299240 1 33 30 28 H 1.099850 1 118.752990 1 -169.971250 1 27 25 4 C 1.416560 1 123.080750 1 4.489820 1 29 28 4 C 1.409590 1 122.185450 1 -40.236930 1 7 5 2 C 1.382330 1 121.332030 1 -178.647850 1 40 7 5 C 1.405200 1 120.355280 1 0.058430 1 41 40 7 H 1.099220 1 119.812570 1 -176.809410 1 42 41 40 C 1.380350 1 119.494620 1 5.382100 1 42 41 40 H 1.100010 1 118.135370 1 -3.419740 1 40 7 5 H 1.100760 1 119.845040 1 -179.974390 1 41 40 7 H 1.100010 1 120.688930 1 175.913540 1 44 42 41 C 1.379660 1 121.460770 1 179.275710 1 39 29 28 C 1.406960 1 120.524390 1 -0.163730 1 48 39 29 H 1.099570 1 119.730530 1 179.236340 1 49 48 39 C 1.377710 1 119.525380 1 -1.297600 1 49 48 39 H 1.101450 1 119.893040 1 0.293120 1 39 29 28 H 1.100200 1 120.052900 1 -179.977270 1 48 39 29 H 1.100520 1 120.586950 1 -178.932640 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 201.503700 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 3.997400 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.453950 1 0.000000 1 0.000000 1 1 0 0 C 1.419200 1 115.977420 1 0.000000 1 1 2 0 C 1.448690 1 130.432750 1 175.884220 1 1 2 3 C 1.445800 1 125.941170 1 -135.946740 1 2 1 3 C 1.420630 1 115.578440 1 27.458540 1 2 1 3 C 1.449870 1 128.394610 1 -27.320590 1 5 2 1 C 1.416150 1 117.416380 1 148.228780 1 5 2 1 C 1.419950 1 119.639180 1 147.275230 1 7 5 2 C 1.421000 1 120.520800 1 25.593360 1 8 5 2 C 1.434210 1 120.594700 1 -151.536800 1 8 5 2 C 1.358090 1 120.788410 1 -5.138270 1 11 8 5 C 1.363360 1 119.174090 1 -13.834770 1 10 8 5 H 1.099690 1 119.024750 1 167.008850 1 10 8 5 H 1.099530 1 121.974130 1 173.040470 1 12 11 8 H 1.100520 1 117.735170 1 171.934860 1 11 8 5 H 1.099680 1 121.725660 1 178.312770 1 13 10 8 C 1.431570 1 121.597650 1 -3.141790 1 6 2 1 C 1.361200 1 118.838330 1 -17.561060 1 18 6 2 H 1.099580 1 118.859110 1 169.646450 1 18 6 2 H 1.099390 1 122.149520 1 -168.298390 1 19 18 6 C 1.427610 1 119.933360 1 145.834560 1 3 1 2 C 1.363410 1 119.723850 1 4.088310 1 22 3 1 H 1.099750 1 118.404760 1 -172.488910 1 22 3 1 C 1.417670 1 116.422900 1 -136.811540 1 4 1 2 H 1.099300 1 121.928100 1 -170.637370 1 23 22 3 C 1.421370 1 120.126400 1 163.979760 1 25 4 1 C 1.437960 1 126.303280 1 52.735910 1 4 1 2 C 1.449800 1 123.959760 1 20.371880 1 28 4 1 C 1.412860 1 117.986360 1 -165.943960 1 28 4 1 C 1.419170 1 119.295600 1 -175.273460 1 29 28 4 C 1.366130 1 119.814160 1 9.557240 1 27 25 4 C 1.431410 1 120.596010 1 173.564350 1 30 28 4 C 1.358440 1 120.769460 1 5.446340 1 33 30 28 H 1.100090 1 121.249670 1 -176.877810 1 32 27 25 H 1.100500 1 121.393170 1 -178.755520 1 34 33 30 H 1.100840 1 118.013760 1 -174.726220 1 33 30 28 H 1.100000 1 118.722100 1 -171.023170 1 27 25 4 C 1.416040 1 123.135580 1 8.170980 1 29 28 4 C 1.408880 1 122.804490 1 -42.231440 1 7 5 2 C 1.382520 1 121.496400 1 178.716490 1 40 7 5 C 1.404720 1 120.336290 1 0.961750 1 41 40 7 H 1.099160 1 119.888190 1 -176.782260 1 42 41 40 C 1.380420 1 119.361110 1 5.621050 1 42 41 40 H 1.099090 1 118.232480 1 -6.588750 1 40 7 5 H 1.100580 1 119.814520 1 -179.484380 1 41 40 7 H 1.099970 1 120.674140 1 175.364990 1 44 42 41 C 1.379890 1 121.440760 1 179.784480 1 39 29 28 C 1.406830 1 120.529550 1 -0.328110 1 48 39 29 H 1.099580 1 119.739700 1 179.005000 1 49 48 39 C 1.377820 1 119.518150 1 -1.682340 1 49 48 39 H 1.101630 1 119.933140 1 0.972790 1 39 29 28 H 1.100170 1 120.046800 1 179.919830 1 48 39 29 H 1.100500 1 120.598300 1 -178.615620 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 199.974400 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 6.062300 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.456430 1 0.000000 1 0.000000 1 1 0 0 C 1.418830 1 115.837800 1 0.000000 1 1 2 0 C 1.447100 1 130.397700 1 178.879760 1 1 2 3 C 1.444970 1 126.681500 1 -132.786780 1 2 1 3 C 1.421430 1 114.968350 1 31.822690 1 2 1 3 C 1.451810 1 127.978390 1 -17.068040 1 5 2 1 C 1.416960 1 117.555120 1 155.963670 1 5 2 1 C 1.420470 1 119.600990 1 145.344730 1 7 5 2 C 1.421240 1 120.844320 1 22.914770 1 8 5 2 C 1.434330 1 120.952060 1 -152.200130 1 8 5 2 C 1.357690 1 120.799620 1 -2.234260 1 11 8 5 C 1.363170 1 119.067360 1 -16.230070 1 10 8 5 H 1.099820 1 119.077160 1 165.974850 1 10 8 5 H 1.099460 1 121.980650 1 172.348640 1 12 11 8 H 1.100610 1 117.758270 1 174.163110 1 11 8 5 H 1.099640 1 121.781860 1 -179.111970 1 13 10 8 C 1.431890 1 121.544060 1 -9.430340 1 6 2 1 C 1.360860 1 119.068310 1 -14.076970 1 18 6 2 H 1.099760 1 118.747230 1 172.918200 1 18 6 2 H 1.099410 1 122.123650 1 -167.973300 1 19 18 6 C 1.426390 1 120.011220 1 148.188680 1 3 1 2 C 1.363540 1 119.737440 1 5.765030 1 22 3 1 H 1.099710 1 118.444210 1 -171.603430 1 22 3 1 C 1.417800 1 116.708470 1 -141.638370 1 4 1 2 H 1.099400 1 121.865630 1 -171.640090 1 23 22 3 C 1.421930 1 120.287660 1 165.591620 1 25 4 1 C 1.439490 1 125.906120 1 47.113860 1 4 1 2 C 1.448600 1 124.125110 1 18.123150 1 28 4 1 C 1.413020 1 118.082090 1 -166.122200 1 28 4 1 C 1.418910 1 119.324690 1 -171.769980 1 29 28 4 C 1.365470 1 119.957840 1 8.097740 1 27 25 4 C 1.431140 1 120.576150 1 171.342410 1 30 28 4 C 1.358630 1 120.792350 1 4.390600 1 33 30 28 H 1.100190 1 121.221510 1 -176.952090 1 32 27 25 H 1.100480 1 121.397180 1 -177.834810 1 34 33 30 H 1.100820 1 118.020080 1 -175.249730 1 33 30 28 H 1.100190 1 118.655560 1 -172.237580 1 27 25 4 C 1.416020 1 123.067260 1 12.449850 1 29 28 4 C 1.408510 1 123.424450 1 -42.610130 1 7 5 2 C 1.382100 1 121.750180 1 176.132700 1 40 7 5 C 1.404720 1 120.275670 1 1.537490 1 41 40 7 H 1.099270 1 119.960900 1 -176.663410 1 42 41 40 C 1.380260 1 119.216760 1 5.890730 1 42 41 40 H 1.097930 1 118.190980 1 -9.550620 1 40 7 5 H 1.100130 1 119.896750 1 -179.427080 1 41 40 7 H 1.100020 1 120.657700 1 174.971040 1 44 42 41 C 1.379770 1 121.410770 1 -179.932280 1 39 29 28 C 1.407050 1 120.516960 1 -0.442030 1 48 39 29 H 1.099570 1 119.726920 1 178.687920 1 49 48 39 C 1.377720 1 119.526660 1 -2.196850 1 49 48 39 H 1.101710 1 119.821850 1 1.491950 1 39 29 28 H 1.100120 1 120.068920 1 179.883850 1 48 39 29 H 1.100450 1 120.622160 1 -178.237240 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 198.946900 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 0.032100 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.457880 1 0.000000 1 0.000000 1 1 0 0 C 1.418790 1 115.782640 1 0.000000 1 1 2 0 C 1.446200 1 130.271220 1 -179.553390 1 1 2 3 C 1.445370 1 127.334150 1 -131.531650 1 2 1 3 C 1.422080 1 114.505630 1 34.092920 1 2 1 3 C 1.452800 1 127.723890 1 -10.381520 1 5 2 1 C 1.417270 1 117.547730 1 161.454690 1 5 2 1 C 1.421060 1 119.655220 1 145.654840 1 7 5 2 C 1.421710 1 121.134100 1 20.453410 1 8 5 2 C 1.434180 1 121.281030 1 -153.634550 1 8 5 2 C 1.357100 1 120.785610 1 -0.477540 1 11 8 5 C 1.363220 1 119.006300 1 -17.244640 1 10 8 5 H 1.102260 1 119.134960 1 165.656590 1 10 8 5 H 1.099870 1 121.935270 1 172.245940 1 12 11 8 H 1.102390 1 117.755120 1 175.742160 1 11 8 5 H 1.099630 1 121.808250 1 -177.504910 1 13 10 8 C 1.431810 1 121.510560 1 -13.099680 1 6 2 1 C 1.360570 1 119.202050 1 -11.759480 1 18 6 2 H 1.099900 1 118.675360 1 174.991800 1 18 6 2 H 1.099610 1 122.141290 1 -167.932870 1 19 18 6 C 1.425450 1 120.097510 1 149.668790 1 3 1 2 C 1.363880 1 119.714410 1 6.494280 1 22 3 1 H 1.099840 1 118.494380 1 -171.274190 1 22 3 1 C 1.417820 1 116.813080 1 -144.281510 1 4 1 2 H 1.099480 1 121.815860 1 -172.171810 1 23 22 3 C 1.422560 1 120.373660 1 166.007820 1 25 4 1 C 1.441410 1 125.816030 1 43.537220 1 4 1 2 C 1.447200 1 124.242510 1 17.661330 1 28 4 1 C 1.413140 1 118.099660 1 -165.731260 1 28 4 1 C 1.418890 1 119.381520 1 -170.313180 1 29 28 4 C 1.364820 1 120.037310 1 7.195980 1 27 25 4 C 1.430900 1 120.596020 1 170.384320 1 30 28 4 C 1.358980 1 120.786790 1 3.984560 1 33 30 28 H 1.100380 1 121.235250 1 -176.902600 1 32 27 25 H 1.100510 1 121.404020 1 -177.452320 1 34 33 30 H 1.100870 1 118.039050 1 -175.430420 1 33 30 28 H 1.100320 1 118.610280 1 -172.918790 1 27 25 4 C 1.416150 1 122.985620 1 14.399820 1 29 28 4 C 1.409420 1 123.812580 1 -40.977700 1 7 5 2 C 1.381760 1 122.031900 1 175.032710 1 40 7 5 C 1.404130 1 120.271530 1 1.681770 1 41 40 7 H 1.099930 1 120.062150 1 -176.779070 1 42 41 40 C 1.381730 1 119.081370 1 5.665520 1 42 41 40 H 1.096830 1 118.201400 1 -10.606050 1 40 7 5 H 1.097350 1 119.832970 1 -179.690570 1 41 40 7 H 1.100940 1 120.657560 1 175.100640 1 44 42 41 C 1.379620 1 121.394250 1 -179.928160 1 39 29 28 C 1.407260 1 120.511420 1 -0.467950 1 48 39 29 H 1.099570 1 119.711110 1 178.518690 1 49 48 39 C 1.377620 1 119.534670 1 -2.456620 1 49 48 39 H 1.101680 1 119.696540 1 1.639610 1 39 29 28 H 1.100070 1 120.085860 1 179.900350 1 48 39 29 H 1.100420 1 120.640830 1 -178.067900 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 196.143800 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 1.977300 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.458650 1 0.000000 1 0.000000 1 1 0 0 C 1.418450 1 116.004400 1 0.000000 1 1 2 0 C 1.444250 1 129.593250 1 -177.587950 1 1 2 3 C 1.448130 1 128.599770 1 -131.185820 1 2 1 3 C 1.422980 1 113.604750 1 36.883160 1 2 1 3 C 1.456820 1 127.482610 1 1.533200 1 5 2 1 C 1.418150 1 117.123980 1 172.117790 1 5 2 1 C 1.422820 1 119.685920 1 149.904760 1 7 5 2 C 1.423490 1 121.770470 1 14.782740 1 8 5 2 C 1.433640 1 122.036710 1 -158.154120 1 8 5 2 C 1.355440 1 120.714940 1 1.976540 1 11 8 5 C 1.361450 1 119.019000 1 -17.984020 1 10 8 5 H 1.099990 1 119.070530 1 166.109740 1 10 8 5 H 1.099840 1 121.926600 1 172.745670 1 12 11 8 H 1.100920 1 117.933830 1 178.055830 1 11 8 5 H 1.099580 1 121.945150 1 -174.873360 1 13 10 8 C 1.431620 1 121.438490 1 -18.611220 1 6 2 1 C 1.360360 1 119.479010 1 -7.639140 1 18 6 2 H 1.100010 1 118.519450 1 178.465270 1 18 6 2 H 1.099280 1 122.177750 1 -168.275010 1 19 18 6 C 1.424340 1 120.198010 1 152.258390 1 3 1 2 C 1.364110 1 119.711060 1 6.861320 1 22 3 1 H 1.099870 1 118.549950 1 -171.371900 1 22 3 1 C 1.418080 1 116.873920 1 -147.630630 1 4 1 2 H 1.099610 1 121.725200 1 -172.827390 1 23 22 3 C 1.423370 1 120.381300 1 164.815290 1 25 4 1 C 1.444760 1 125.813580 1 37.234850 1 4 1 2 C 1.444610 1 124.440030 1 20.459120 1 28 4 1 C 1.412520 1 117.952300 1 -162.986340 1 28 4 1 C 1.418840 1 119.428580 1 -170.135320 1 29 28 4 C 1.364040 1 120.101250 1 5.516730 1 27 25 4 C 1.430490 1 120.632570 1 169.911630 1 30 28 4 C 1.359150 1 120.727710 1 4.347050 1 33 30 28 H 1.100380 1 121.233740 1 -176.370580 1 32 27 25 H 1.100440 1 121.405160 1 -177.449290 1 34 33 30 H 1.100740 1 118.068880 1 -175.092430 1 33 30 28 H 1.100400 1 118.550950 1 -174.040660 1 27 25 4 C 1.416350 1 122.833120 1 15.176400 1 29 28 4 C 1.410280 1 124.719870 1 -33.801010 1 7 5 2 C 1.380980 1 122.788670 1 175.545450 1 40 7 5 C 1.403940 1 120.364640 1 0.440340 1 41 40 7 H 1.098960 1 120.186550 1 -177.211980 1 42 41 40 C 1.378270 1 118.763810 1 4.562650 1 42 41 40 H 1.092290 1 119.325260 1 -8.774630 1 40 7 5 H 1.099900 1 119.913310 1 179.710730 1 41 40 7 H 1.100530 1 120.544160 1 176.579710 1 44 42 41 C 1.379180 1 121.350730 1 179.483030 1 39 29 28 C 1.407750 1 120.505440 1 -0.338670 1 48 39 29 H 1.099540 1 119.680420 1 178.452050 1 49 48 39 C 1.377290 1 119.571260 1 -2.544870 1 49 48 39 H 1.101670 1 119.473220 1 1.067670 1 39 29 28 H 1.100030 1 120.119180 1 -179.966020 1 48 39 29 H 1.100410 1 120.662370 1 -178.076950 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 189.776600 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 3.928700 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.456580 1 0.000000 1 0.000000 1 1 0 0 C 1.416870 1 116.558050 1 0.000000 1 1 2 0 C 1.444470 1 128.102900 1 -177.363410 1 1 2 3 C 1.450790 1 129.218620 1 -135.264770 1 2 1 3 C 1.422220 1 113.419510 1 36.758170 1 2 1 3 C 1.457190 1 126.880810 1 13.940820 1 5 2 1 C 1.417640 1 116.751690 1 -174.953760 1 5 2 1 C 1.423760 1 119.902860 1 162.729170 1 7 5 2 C 1.425500 1 122.179540 1 5.856360 1 8 5 2 C 1.431830 1 122.544560 1 -167.749800 1 8 5 2 C 1.354320 1 120.733270 1 2.933560 1 11 8 5 C 1.360310 1 119.285940 1 -15.549700 1 10 8 5 H 1.100220 1 118.974800 1 168.842530 1 10 8 5 H 1.100340 1 121.756000 1 175.511180 1 12 11 8 H 1.101180 1 118.070540 1 -179.879490 1 11 8 5 H 1.099690 1 121.948950 1 -173.051030 1 13 10 8 C 1.430130 1 121.258850 1 -22.138000 1 6 2 1 C 1.360540 1 119.769360 1 -3.352210 1 18 6 2 H 1.100200 1 118.407100 1 -178.374710 1 18 6 2 H 1.099330 1 122.108640 1 -169.445520 1 19 18 6 C 1.424210 1 120.345720 1 155.453410 1 3 1 2 C 1.363830 1 119.817680 1 5.950260 1 22 3 1 H 1.100050 1 118.546160 1 -172.445160 1 22 3 1 C 1.419710 1 116.912630 1 -150.559060 1 4 1 2 H 1.099910 1 121.592030 1 -173.522210 1 23 22 3 C 1.423810 1 120.251210 1 163.054710 1 25 4 1 C 1.442310 1 125.865480 1 31.967450 1 4 1 2 C 1.444970 1 124.190480 1 26.635800 1 28 4 1 C 1.410980 1 118.015470 1 -160.242340 1 28 4 1 C 1.418650 1 119.480270 1 -173.962980 1 29 28 4 C 1.364100 1 120.120260 1 4.268930 1 27 25 4 C 1.430630 1 120.615470 1 171.821170 1 30 28 4 C 1.359210 1 120.679980 1 6.304280 1 33 30 28 H 1.100380 1 121.252490 1 -175.581030 1 32 27 25 H 1.100380 1 121.411110 1 -178.349540 1 34 33 30 H 1.100650 1 118.081120 1 -173.811190 1 33 30 28 H 1.100350 1 118.544060 1 -174.838240 1 27 25 4 C 1.416830 1 122.704060 1 12.472530 1 29 28 4 C 1.414190 1 124.814540 1 -16.339320 1 7 5 2 C 1.380070 1 123.042360 1 179.468180 1 40 7 5 C 1.404540 1 120.609900 1 -2.630760 1 41 40 7 H 1.098950 1 120.221120 1 -178.278570 1 42 41 40 C 1.376030 1 118.604090 1 1.720830 1 42 41 40 H 1.093460 1 120.249420 1 -0.355210 1 40 7 5 H 1.100570 1 119.840240 1 178.061640 1 41 40 7 H 1.100840 1 120.492560 1 -179.759610 1 44 42 41 C 1.379000 1 121.399640 1 177.793830 1 39 29 28 C 1.407820 1 120.494060 1 -0.217470 1 48 39 29 H 1.099500 1 119.680110 1 178.681610 1 49 48 39 C 1.377230 1 119.564590 1 -2.255090 1 49 48 39 H 1.101480 1 119.434240 1 -0.584000 1 39 29 28 H 1.100010 1 120.127000 1 -179.803070 1 48 39 29 H 1.100420 1 120.649130 1 -178.270260 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 181.910200 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 5.617800 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 T=200000 NOINTER IRC P conf, 7de stap C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.451020 1 0.000000 1 0.000000 1 1 0 0 C 1.415230 1 116.684260 1 0.000000 1 1 2 0 C 1.445940 1 127.132000 1 -178.508220 1 1 2 3 C 1.446210 1 127.762070 1 -140.676840 1 2 1 3 C 1.419270 1 114.975160 1 33.808380 1 2 1 3 C 1.450860 1 125.271390 1 21.381730 1 5 2 1 C 1.414510 1 117.388110 1 -166.580910 1 5 2 1 C 1.421390 1 119.824560 1 177.111390 1 7 5 2 C 1.425210 1 121.518320 1 -3.339150 1 8 5 2 C 1.430860 1 121.785340 1 -178.864420 1 8 5 2 C 1.356480 1 120.768690 1 3.749040 1 11 8 5 C 1.362180 1 119.712920 1 -9.911390 1 10 8 5 H 1.100360 1 118.827850 1 173.884420 1 10 8 5 H 1.100340 1 121.536920 1 179.253340 1 12 11 8 H 1.101030 1 118.075990 1 -177.402150 1 11 8 5 H 1.099970 1 121.630840 1 -172.889680 1 13 10 8 C 1.428470 1 120.678370 1 -21.140410 1 6 2 1 C 1.361970 1 119.899210 1 -1.980460 1 18 6 2 H 1.100220 1 118.445320 1 -177.890310 1 18 6 2 H 1.099680 1 121.806900 1 -170.793340 1 19 18 6 C 1.425490 1 120.176170 1 156.900330 1 3 1 2 C 1.363170 1 119.861530 1 4.254000 1 22 3 1 H 1.100050 1 118.536480 1 -173.886270 1 22 3 1 C 1.417900 1 116.829620 1 -151.024120 1 4 1 2 H 1.100120 1 121.477480 1 -173.662680 1 23 22 3 C 1.423280 1 120.334590 1 164.453160 1 25 4 1 C 1.440630 1 125.904930 1 33.148870 1 4 1 2 C 1.446120 1 124.183020 1 26.295770 1 28 4 1 C 1.411430 1 118.021460 1 -161.659800 1 28 4 1 C 1.418600 1 119.494080 1 -174.877670 1 29 28 4 C 1.364700 1 120.062120 1 4.197950 1 27 25 4 C 1.431060 1 120.599570 1 172.087830 1 30 28 4 C 1.358900 1 120.677300 1 7.009870 1 33 30 28 H 1.100330 1 121.244810 1 -175.602390 1 32 27 25 H 1.100320 1 121.438590 1 -178.501800 1 34 33 30 H 1.100630 1 118.059090 1 -173.225470 1 33 30 28 H 1.100210 1 118.615710 1 -175.095540 1 27 25 4 C 1.416820 1 122.703000 1 12.005050 1 29 28 4 C 1.417100 1 123.659790 1 1.570820 1 7 5 2 C 1.379480 1 122.053650 1 -178.884680 1 40 7 5 C 1.406890 1 120.658010 1 -2.746890 1 41 40 7 H 1.099230 1 119.936410 1 179.799740 1 42 41 40 C 1.375990 1 119.071940 1 -1.278600 1 42 41 40 H 1.099840 1 119.851310 1 3.141360 1 40 7 5 H 1.099980 1 119.966740 1 178.231040 1 41 40 7 H 1.100690 1 120.607390 1 -177.672420 1 44 42 41 C 1.379190 1 121.449380 1 177.137890 1 39 29 28 C 1.407520 1 120.490750 1 -0.180470 1 48 39 29 H 1.099470 1 119.700360 1 178.809370 1 49 48 39 C 1.377390 1 119.539430 1 -2.119990 1 49 48 39 H 1.101290 1 119.514150 1 -1.113340 1 39 29 28 H 1.100010 1 120.110730 1 -179.731460 1 48 39 29 H 1.100410 1 120.631970 1 -178.325800 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 177.035000 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 1.917000 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.443740 1 0.000000 1 0.000000 1 1 0 0 C 1.412570 1 117.326350 1 0.000000 1 1 2 0 C 1.443450 1 125.377550 1 -179.901120 1 1 2 3 C 1.440240 1 125.611530 1 -147.587650 1 2 1 3 C 1.415500 1 116.820710 1 29.255410 1 2 1 3 C 1.445840 1 124.135850 1 27.184040 1 5 2 1 C 1.410690 1 117.896510 1 -160.028310 1 5 2 1 C 1.418300 1 119.453340 1 -174.456170 1 7 5 2 C 1.424720 1 120.393080 1 -11.340170 1 8 5 2 C 1.431070 1 120.440160 1 171.785220 1 8 5 2 C 1.359400 1 120.701260 1 6.858550 1 11 8 5 C 1.365640 1 120.101020 1 -4.445950 1 10 8 5 H 1.100340 1 118.641990 1 178.857790 1 10 8 5 H 1.100180 1 121.386610 1 -178.558850 1 12 11 8 H 1.100720 1 118.065400 1 -173.322150 1 11 8 5 H 1.100170 1 121.289220 1 -172.859360 1 13 10 8 C 1.427590 1 119.885440 1 -18.613710 1 6 2 1 C 1.364320 1 120.210460 1 -0.892610 1 18 6 2 H 1.100280 1 118.418810 1 -177.856160 1 18 6 2 H 1.100040 1 121.423310 1 -172.656310 1 19 18 6 C 1.426500 1 119.682990 1 158.998650 1 3 1 2 C 1.364380 1 120.035840 1 1.714580 1 22 3 1 H 1.100060 1 118.514520 1 -176.003600 1 22 3 1 C 1.415400 1 116.939000 1 -151.099150 1 4 1 2 H 1.100280 1 121.295790 1 -173.477120 1 23 22 3 C 1.423670 1 119.927010 1 163.196460 1 25 4 1 C 1.439870 1 125.482500 1 32.011990 1 4 1 2 C 1.445590 1 124.087840 1 27.292190 1 28 4 1 C 1.410540 1 117.935860 1 -159.860120 1 28 4 1 C 1.418130 1 119.426140 1 -173.876350 1 29 28 4 C 1.365800 1 120.110790 1 3.985280 1 27 25 4 C 1.431080 1 120.360860 1 171.239940 1 30 28 4 C 1.359550 1 120.698080 1 6.963390 1 33 30 28 H 1.100330 1 121.165850 1 -175.226100 1 32 27 25 H 1.100310 1 121.383010 1 -178.375340 1 34 33 30 H 1.100570 1 118.057400 1 -173.149560 1 33 30 28 H 1.100100 1 118.610040 1 -175.022560 1 27 25 4 C 1.417060 1 122.656850 1 12.589140 1 29 28 4 C 1.417180 1 122.704040 1 11.909450 1 7 5 2 C 1.379080 1 121.413830 1 177.596140 1 40 7 5 C 1.407850 1 120.461140 1 -0.285540 1 41 40 7 H 1.099460 1 119.673060 1 178.892580 1 42 41 40 C 1.377280 1 119.576090 1 -2.033930 1 42 41 40 H 1.100980 1 119.478300 1 -0.838520 1 40 7 5 H 1.099960 1 120.124730 1 -179.859020 1 41 40 7 H 1.100410 1 120.622930 1 -178.345340 1 44 42 41 C 1.379070 1 121.377270 1 177.464520 1 39 29 28 C 1.407750 1 120.451500 1 -0.155280 1 48 39 29 H 1.099480 1 119.660540 1 178.809090 1 49 48 39 C 1.377530 1 119.604640 1 -2.102030 1 49 48 39 H 1.101280 1 119.451740 1 -0.969070 1 39 29 28 H 1.099990 1 120.135680 1 -179.753260 1 48 39 29 H 1.100360 1 120.626710 1 -178.359860 1 51 49 48 SUMMARY OF AM1 CALCULATION AMPAC Version 4.5 Presented by: Semichem, Inc. 12715 West 66th Terrace Shawnee, KS 66216 (913) 268-3271 (913) 268-3445 (fax) BRUTOFORMULE... HEAT OF FORMATION = 175.870500 KCAL ELECTRONIC ENERGY = 0.000000 EV CORE-CORE REPULSION = 0.000000 EV GRADIENT NORM = 0.000000 FOR REACTION COORDINATE = 4.545400 ANGSTROMS REACTION GRADIENT = 0.000000 KCAL/RADIAN DIPOLE = 0.000000 DEBYE NO. OF FILLED LEVELS = 0 IONISATION POTENTIAL = 0.000000 EV MOLECULAR WEIGHT = 0.000 MOLECULAR POINT GROUP = C1 COMPUTATION TIME = 0.00 SECONDS FINAL GEOMETRY OBTAINED CHARGE C 0.000000 1 0.000000 1 0.000000 1 0 0 0 C 1.444270 1 0.000000 1 0.000000 1 1 0 0 C 1.412520 1 117.501590 1 0.000000 1 1 2 0 C 1.444140 1 124.994630 1 179.998700 1 1 2 3 C 1.440370 1 125.328490 1 -152.333180 1 2 1 3 C 1.415220 1 117.273970 1 26.154700 1 2 1 3 C 1.445140 1 124.177680 1 27.195420 1 5 2 1 C 1.410230 1 118.096180 1 -158.293150 1 5 2 1 C 1.417760 1 119.402860 1 -170.422110 1 7 5 2 C 1.424310 1 120.253230 1 -13.239060 1 8 5 2 C 1.431440 1 120.260920 1 168.787120 1 8 5 2 C 1.359540 1 120.712270 1 6.533490 1 11 8 5 C 1.365680 1 120.079340 1 -2.579230 1 10 8 5 H 1.100280 1 118.651430 1 -179.691370 1 10 8 5 H 1.100480 1 121.407220 1 -177.617180 1 12 11 8 H 1.100530 1 118.034380 1 -173.096310 1 11 8 5 H 1.100210 1 121.236840 1 -173.313560 1 13 10 8 C 1.427090 1 120.048790 1 -17.493750 1 6 2 1 C 1.363490 1 120.208280 1 0.161450 1 18 6 2 H 1.100390 1 118.442340 1 -177.411390 1 18 6 2 H 1.100220 1 121.348530 1 -173.759550 1 19 18 6 C 1.426510 1 120.040640 1 161.793350 1 3 1 2 C 1.363660 1 120.107480 1 0.821660 1 22 3 1 H 1.100200 1 118.497300 1 -177.024540 1 22 3 1 C 1.415250 1 117.274190 1 -153.842940 1 4 1 2 H 1.100350 1 121.299260 1 -174.031460 1 23 22 3 C 1.424160 1 120.092960 1 163.223570 1 25 4 1 C 1.440370 1 125.330020 1 27.663060 1 4 1 2 C 1.445050 1 124.178800 1 27.219450 1 28 4 1 C 1.410280 1 118.093270 1 -158.284610 1 28 4 1 C 1.417770 1 119.406670 1 -170.421350 1 29 28 4 C 1.365540 1 120.192820 1 2.537800 1 27 25 4 C 1.431260 1 120.258840 1 168.788910 1 30 28 4 C 1.359870 1 120.714460 1 6.523540 1 33 30 28 H 1.100330 1 121.199200 1 -174.852200 1 32 27 25 H 1.100300 1 121.405920 1 -177.609810 1 34 33 30 H 1.100560 1 118.024610 1 -173.095790 1 33 30 28 H 1.100200 1 118.559700 1 -176.088890 1 27 25 4 C 1.416890 1 122.542270 1 15.346750 1 29 28 4 C 1.416690 1 122.546260 1 15.378950 1 7 5 2 C 1.379120 1 121.232090 1 178.541160 1 40 7 5 C 1.407770 1 120.416830 1 0.053150 1 41 40 7 H 1.099870 1 119.608990 1 178.371640 1 42 41 40 C 1.377830 1 119.698710 1 -2.579990 1 42 41 40 H 1.101600 1 119.263140 1 -0.213550 1 40 7 5 H 1.099960 1 120.156720 1 -179.711510 1 41 40 7 H 1.100400 1 120.651400 1 -178.218700 1 44 42 41 C 1.379150 1 121.226380 1 178.562800 1 39 29 28 C 1.408060 1 120.424190 1 0.041220 1 48 39 29 H 1.099740 1 119.614370 1 178.395190 1 49 48 39 C 1.377730 1 119.694780 1 -2.555250 1 49 48 39 H 1.101390 1 119.255160 1 -0.187560 1 39 29 28 H 1.099960 1 120.164350 1 -179.706240 1 48 39 29 H 1.100340 1 120.650580 1 -178.238160 1 51 49 48