1a+ optimized at BLYP/6-31G(d) level. (Adf05a) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673776 -0.833914 1.009373 2 6 0 0.796126 0.104666 0.130855 3 6 0 1.580019 1.312730 -0.606850 4 6 0 1.616034 0.078063 -1.383915 5 6 0 2.740085 -0.949427 -1.159954 6 6 0 4.038219 -0.255572 -0.641097 7 6 0 3.706296 0.655873 0.576968 8 6 0 2.896032 -0.115031 1.654535 9 6 0 2.186033 -1.874923 -0.026759 10 6 0 2.836284 1.835556 0.092291 11 6 0 -1.453059 -0.827531 0.953774 12 6 0 -0.611530 0.044457 0.051311 13 6 0 -1.452776 0.862788 -0.904138 14 6 0 -2.360360 -0.085479 -1.769846 15 6 0 -3.266833 -0.931273 -0.843994 16 6 0 -4.174157 0.001425 0.007244 17 6 0 -3.290099 0.944133 0.871577 18 6 0 -2.388887 0.110087 1.813401 19 6 0 -2.360777 -1.776129 0.082842 20 6 0 -2.384907 1.804864 -0.043176 21 1 0 1.073391 -1.298884 1.802695 22 1 0 0.901808 2.095231 -0.958298 23 1 0 2.925247 -1.503352 -2.093480 24 1 0 4.503465 0.341589 -1.444533 25 1 0 4.766036 -1.035459 -0.359814 26 1 0 4.638579 1.046410 1.017098 27 1 0 2.565013 0.581033 2.445321 28 1 0 3.522098 -0.879696 2.144991 29 1 0 1.359964 -2.504010 -0.399747 30 1 0 2.966544 -2.538316 0.380814 31 1 0 3.376709 2.459054 -0.643658 32 1 0 2.552400 2.497837 0.927557 33 1 0 -0.833394 -1.431132 1.629493 34 1 0 -0.838797 1.478417 -1.576768 35 1 0 -2.958222 0.546370 -2.449118 36 1 0 -1.732819 -0.736537 -2.404642 37 1 0 -3.890936 -1.604058 -1.457740 38 1 0 -4.831410 0.595509 -0.651945 39 1 0 -4.833735 -0.600391 0.656917 40 1 0 -3.931602 1.609502 1.475736 41 1 0 -2.988201 -0.535048 2.478730 42 1 0 -1.778450 0.764617 2.459553 43 1 0 -2.958121 -2.393782 0.775488 44 1 0 -1.730500 -2.468056 -0.503317 45 1 0 -2.981575 2.414274 -0.743750 46 1 0 -1.770918 2.502834 0.552661 47 1 0 0.954308 -0.036134 -2.246899 ---------------------------------------------------------------------