9 optimized at BLYP/6-31G(d) level --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537408 0.054390 1.313344 2 6 0 -0.514591 -0.131739 0.123610 3 6 0 -1.358152 -0.094696 -1.196988 4 6 0 -2.122899 1.259570 -1.314601 5 6 0 -3.117539 1.421354 -0.134808 6 6 0 -4.135388 0.245158 -0.145760 7 6 0 -3.373788 -1.104398 -0.015527 8 6 0 -2.560906 -1.119839 1.307130 9 6 0 -2.313448 1.399064 1.191352 10 6 0 -2.389426 -1.262347 -1.205086 11 6 0 1.609751 0.878823 -1.100120 12 6 0 0.724180 0.829352 0.205386 13 6 0 1.545944 0.115760 1.323940 14 6 0 1.515637 -1.306566 0.712437 15 6 0 2.500215 -1.396126 -0.504274 16 6 0 3.899615 -0.811519 -0.150940 17 6 0 3.760827 0.679224 0.278624 18 6 0 2.993462 1.527016 -0.781106 19 6 0 1.904961 -0.548151 -1.654292 20 6 0 2.945331 0.706667 1.587909 21 8 0 0.126651 -1.469683 0.268183 22 1 0 -0.991232 0.037649 2.270847 23 1 0 -0.699388 -0.198787 -2.070690 24 1 0 -1.414371 2.108403 -1.333153 25 1 0 -2.665898 1.281246 -2.278371 26 1 0 -3.656324 2.382428 -0.230433 27 1 0 -4.723998 0.261903 -1.082848 28 1 0 -4.855063 0.359858 0.687081 29 1 0 -4.097208 -1.940877 -0.017671 30 1 0 -3.238851 -1.019249 2.175988 31 1 0 -2.024232 -2.076366 1.415826 32 1 0 -2.995431 1.503846 2.056427 33 1 0 -1.622846 2.261308 1.231477 34 1 0 -2.942033 -1.253427 -2.163899 35 1 0 -1.858549 -2.226559 -1.140173 36 1 0 1.094227 1.482862 -1.868544 37 1 0 0.439398 1.855662 0.491233 38 1 0 0.979831 0.114899 2.269089 39 1 0 1.714552 -2.106908 1.445730 40 1 0 2.598125 -2.450801 -0.819072 41 1 0 4.377983 -1.383706 0.667221 42 1 0 4.561672 -0.907716 -1.031389 43 1 0 4.763961 1.113190 0.444134 44 1 0 3.580168 1.602944 -1.715331 45 1 0 2.867587 2.558752 -0.400364 46 1 0 2.626626 -0.476401 -2.489619 47 1 0 1.007280 -1.039237 -2.048332 48 1 0 2.844419 1.740373 1.969576 49 1 0 3.458118 0.126205 2.378415 ---------------------------------------------------------------------