1c+ optimized at a BLYP/6-31G(d) level. (Adf01) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.466461 -0.369910 0.015452 2 6 0 -3.513400 0.066724 -1.131376 3 6 0 -3.550622 -0.168690 1.247767 4 6 0 -2.497717 -1.076433 -1.372251 5 6 0 -2.768826 1.354872 -0.540096 6 6 0 -1.291582 1.295607 -0.586632 7 6 0 -3.118037 1.302989 1.041542 8 6 0 -1.528351 -1.129293 -0.147235 9 6 0 -2.346747 -1.164597 1.196000 10 6 0 -0.618045 0.106453 -0.290281 11 6 0 0.795392 0.090683 -0.114978 12 6 0 1.517182 -1.081647 0.484869 13 6 0 1.722384 1.196558 -0.540618 14 6 0 2.496771 -1.679305 -0.608805 15 6 0 2.385736 -0.597417 1.711932 16 6 0 2.596003 1.679292 0.676112 17 6 0 2.690928 0.601147 -1.647201 18 6 0 3.391864 0.482813 1.249413 19 6 0 3.492064 -0.582307 -1.054358 20 6 0 4.334949 -0.100639 0.159963 21 1 0 -4.820437 -1.406058 -0.111962 22 1 0 -5.354507 0.281451 0.080426 23 1 0 -4.038233 0.335928 -2.060416 24 1 0 -4.082004 -0.290889 2.206776 25 1 0 -1.920652 -0.923887 -2.300766 26 1 0 -3.032169 -2.034714 -1.478486 27 1 0 -0.743773 2.232401 -0.725935 28 1 0 -2.280948 1.623503 1.681989 29 1 0 -3.955198 1.997640 1.217310 30 1 0 -0.920034 -2.043908 -0.204592 31 1 0 -1.671364 -0.989972 2.052438 32 1 0 -2.745586 -2.187287 1.315975 33 1 0 0.819557 -1.860948 0.819847 34 1 0 1.184871 2.048650 -0.979803 35 1 0 3.015491 -2.540453 -0.153587 36 1 0 1.916008 -2.061242 -1.465955 37 1 0 2.902781 -1.482399 2.120789 38 1 0 1.725111 -0.210063 2.506917 39 1 0 3.269793 2.476035 0.316617 40 1 0 1.945400 2.127189 1.447778 41 1 0 3.355848 1.419274 -1.973043 42 1 0 2.104022 0.284814 -2.526757 43 1 0 3.987064 0.820617 2.116179 44 1 0 4.158654 -0.993317 -1.833831 45 1 0 5.062053 0.665313 -0.162346 46 1 0 4.917805 -0.941913 0.574181 47 1 0 -3.140460 2.292835 -0.975044 ---------------------------------------------------------------------