SUMMARY OF AM1 CALCULATION VERSION 6.00 C24 H18 O4 02-Jan-96 GRAPH AM1 NODIIS MMOK GNORM=0.01 DMAX=0.20 EF PRECISE GNORM=0.01 INSIGHT generated AMPAC/MOPAC input file DATE: Tue Jan 2 16:08:27 1996 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -58.462450 KCAL ELECTRONIC ENERGY = -34773.448309 EV CORE-CORE REPULSION = 30172.953741 EV DIPOLE = 0.71057 DEBYE NO. OF FILLED LEVELS = 69 IONIZATION POTENTIAL = 8.045985 EV MOLECULAR WEIGHT = 370.404 SCF CALCULATIONS = 186 COMPUTATION TIME = 1 HOURS 7 MINUTES AND 14.090 SECONDS FINAL GEOMETRY OBTAINED CHARGE GRAPH AM1 NODIIS MMOK GNORM=0.01 DMAX=0.20 EF PRECISE GNORM=0.01 INSIGHT generated AMPAC/MOPAC input file DATE: Tue Jan 2 16:08:27 1996 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1179 C 1.3646253 1 0.000000 0 0.000000 0 1 0 0 -0.1240 C 1.4244306 1 120.447226 1 0.000000 0 2 1 0 -0.1232 C 1.3643726 1 120.156005 1 -0.057581 1 3 2 1 -0.1108 C 1.4316560 1 120.910299 1 0.054198 1 4 3 2 -0.0316 C 1.4343050 1 121.219199 1 0.033272 1 1 2 3 -0.0131 C 1.4057422 1 122.132923 1 -179.633324 1 5 4 3 0.0835 C 1.4057376 1 122.045096 1 179.471638 1 7 5 4 -0.0318 C 1.4280327 1 118.686690 1 0.038199 1 8 7 5 -0.0134 C 1.4080413 1 121.873739 1 179.678036 1 6 1 2 -0.0188 C 1.4316900 1 122.124802 1 -179.683524 1 8 7 5 -0.1101 C 1.3643548 1 120.913743 1 179.995508 1 11 8 7 -0.1240 C 1.4244373 1 120.150738 1 -0.068272 1 12 11 8 -0.1243 C 1.4342928 1 118.069240 1 179.952823 1 9 8 7 -0.1184 H 1.1019132 1 120.865498 1 179.971521 1 1 2 3 0.1445 H 1.1001494 1 120.849444 1 -179.909685 1 2 1 6 0.1346 H 1.0998438 1 118.815228 1 179.988537 1 3 2 1 0.1339 H 1.1008171 1 121.408065 1 -179.843046 1 4 3 2 0.1357 H 1.1008317 1 117.681275 1 0.037793 1 11 8 7 0.1360 H 1.0998255 1 121.033133 1 179.900507 1 12 11 8 0.1338 H 1.1001128 1 118.694517 1 179.865416 1 13 12 11 0.1339 H 1.1018155 1 117.900926 1 -179.883625 1 14 9 8 0.1431 C 2.4880767 1 108.787223 1 30.631647 1 10 6 1 -0.1039 C 1.3912790 1 151.292834 1 -117.579176 1 23 10 6 -0.1378 C 1.4030426 1 118.978356 1 -76.581661 1 24 23 15 0.0644 C 1.3984735 1 121.271492 1 0.478844 1 25 24 23 -0.1409 C 1.3934862 1 118.979003 1 -0.371383 1 26 25 24 -0.1016 C 1.4009894 1 120.615963 1 0.055424 1 27 26 25 -0.0553 H 1.1009401 1 119.761438 1 179.788920 1 23 24 25 0.1470 H 1.0990480 1 121.051838 1 -179.601488 1 24 23 28 0.1490 H 1.0999618 1 120.312237 1 178.300605 1 26 25 24 0.1575 H 1.1008141 1 119.634602 1 179.897486 1 27 26 25 0.1459 C 2.4037281 1 134.801046 1 157.171441 1 25 24 23 0.3110 O 1.2283189 1 89.658726 1 -121.306680 1 33 25 24 -0.3316 O 1.3775990 1 119.660875 1 0.357868 1 33 34 25 -0.2352 C 2.3957559 1 115.856621 1 -28.431859 1 7 5 4 0.3025 O 1.2274077 1 88.827208 1 -76.492955 1 36 7 5 -0.3184 O 1.3808109 1 119.384031 1 0.026557 1 36 37 7 -0.2407 C 1.4898506 1 111.479853 1 179.200785 1 33 35 25 -0.2191 H 1.1166882 1 111.171705 1 4.377110 1 39 33 35 0.1171 H 1.1176011 1 108.813051 1 125.144090 1 39 33 35 0.1189 H 1.1178668 1 108.663512 1 -116.102984 1 39 33 35 0.1199 C 1.4897332 1 111.554707 1 179.956094 1 36 38 7 -0.2198 H 1.1176925 1 108.763489 1 120.635804 1 43 36 38 0.1183 H 1.1176966 1 108.762067 1 -120.642222 1 43 36 38 0.1184 H 1.1167039 1 111.174155 1 -0.005698 1 43 36 38 0.1167