"Symmetrical" 6H+ (i.e. dihedral angle of ethano brdige = 0); with OH pointing toward rearranged Ad, optimized at a BLYP/6-31G(d) level. (Adf28) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.245718 0.000000 2 6 0 -1.428980 -0.173212 0.000000 3 6 0 -1.995851 -1.569136 0.000000 4 6 0 -0.072741 -3.888873 0.000000 5 6 0 0.958459 -1.027096 0.000000 6 6 0 -0.120023 3.390015 0.000000 7 6 0 1.398768 3.717103 0.000000 8 6 0 2.201876 2.386506 0.000000 9 8 0 -2.329421 0.792575 0.000000 10 1 0 -3.097816 -1.447786 0.000000 11 1 0 -0.836102 -4.687589 0.000000 12 1 0 0.912137 -4.386941 0.000000 13 1 0 1.964963 -0.600940 0.000000 14 1 0 -0.706575 4.324662 0.000000 15 1 0 3.284575 2.598919 0.000000 16 6 0 -1.631005 -2.378819 1.302321 17 6 0 -1.631005 -2.378819 -1.302321 18 6 0 -0.217335 -3.000464 1.262804 19 6 0 -0.217335 -3.000464 -1.262804 20 6 0 0.898076 -1.924252 1.280713 21 6 0 0.898076 -1.924252 -1.280713 22 6 0 0.318211 1.223649 1.287661 23 6 0 0.318211 1.223649 -1.287661 24 6 0 -0.468774 2.564681 1.268249 25 6 0 -0.468774 2.564681 -1.268249 26 6 0 1.837846 1.576856 1.277582 27 6 0 1.837846 1.576856 -1.277582 28 1 0 -2.388448 -3.179788 1.369739 29 1 0 -2.388448 -3.179788 -1.369739 30 1 0 -1.768199 -1.742015 2.193838 31 1 0 -1.768199 -1.742015 -2.193838 32 1 0 -0.110163 -3.624540 2.167661 33 1 0 -0.110163 -3.624540 -2.167661 34 1 0 1.868901 -2.446366 1.352958 35 1 0 1.868901 -2.446366 -1.352958 36 1 0 0.822111 -1.311373 2.194754 37 1 0 0.822111 -1.311373 -2.194754 38 1 0 0.069531 0.663528 2.202781 39 1 0 0.069531 0.663528 -2.202781 40 1 0 -1.554280 2.413861 1.360032 41 1 0 -1.554280 2.413861 -1.360032 42 1 0 -0.168028 3.125631 2.171935 43 1 0 -0.168028 3.125631 -2.171935 44 1 0 1.659861 4.321259 0.887330 45 1 0 1.659861 4.321259 -0.887330 46 1 0 2.477319 0.688346 1.390837 47 1 0 2.477319 0.688346 -1.390837 48 1 0 2.026501 2.196335 2.172803 49 1 0 2.026501 2.196335 -2.172803 50 1 0 -3.249278 0.423354 0.000000 ---------------------------------------------------------------------