6bH+ (OH points toward rearranged Ad), optimized at a BLYP/6-31G(d) level. (Adf08) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894098 -1.500609 0.125868 2 6 0 -3.943858 -0.396458 -0.174650 3 1 0 -3.392961 -2.479909 0.224776 4 6 0 -2.148471 -1.165665 1.449415 5 6 0 -1.876632 -1.565494 -1.044576 6 6 0 -3.217795 0.971437 -0.287304 7 1 0 -4.699656 -0.359360 0.629675 8 1 0 -4.483305 -0.626277 -1.111303 9 1 0 -1.171239 -2.400382 -0.913680 10 6 0 -1.138876 -0.201047 -1.217107 11 1 0 -2.406180 -1.757439 -1.995902 12 1 0 -0.452464 -0.253996 -2.076004 13 1 0 -1.496458 -1.998862 1.756154 14 1 0 -3.950794 1.771454 -0.488288 15 6 0 -2.191306 0.915437 -1.453648 16 1 0 -1.719288 1.900348 -1.608928 17 1 0 -2.711047 0.678851 -2.399872 18 1 0 -2.879140 -1.046370 2.268356 19 6 0 -1.379692 0.188225 1.311546 20 1 0 -0.860858 0.416934 2.258029 21 6 0 -2.478201 1.269704 1.044950 22 6 0 -0.251841 0.067146 0.154292 23 1 0 -2.077935 2.290612 1.057282 24 1 0 -3.194923 1.214632 1.883541 25 6 0 0.525303 1.308069 -0.102044 26 8 0 -0.078380 2.457654 0.132596 27 6 0 0.764330 -1.130517 0.462919 28 6 0 1.758185 -0.826136 1.638607 29 6 0 1.541877 -1.744468 -0.745557 30 1 0 0.114835 -1.931959 0.828132 31 6 0 1.957204 1.430380 -0.549332 32 6 0 2.489403 0.457852 -1.649631 33 1 0 2.064229 2.460725 -0.944535 34 1 0 1.841449 -2.765271 -0.446296 35 1 0 2.033613 -1.794627 2.091292 36 1 0 1.254157 -0.254845 2.438951 37 6 0 3.077755 -0.112230 1.220304 38 1 0 3.739634 -0.076709 2.103727 39 6 0 2.850055 1.346101 0.765697 40 6 0 3.774412 -0.895791 0.078245 41 1 0 3.811848 1.818541 0.499643 42 1 0 2.405468 1.958795 1.569872 43 1 0 0.887149 -1.871672 -1.621681 44 1 0 1.781434 0.424472 -2.495073 45 6 0 2.817699 -0.966739 -1.139593 46 1 0 3.410840 0.927711 -2.036356 47 1 0 4.027628 -1.915831 0.415592 48 1 0 3.313365 -1.505161 -1.966369 49 1 0 4.725282 -0.405615 -0.197923 50 1 0 0.499641 3.224791 -0.113993 ---------------------------------------------------------------------