6aH+ (OH points toward nonrearranged Ad), optimized at a BLYP/6-31G(d) level. (Adf07) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890797 -1.492497 0.180319 2 6 0 -3.939230 -0.408052 -0.188513 3 1 0 -3.392113 -2.464202 0.327008 4 6 0 -2.161971 -1.089494 1.494418 5 6 0 -1.864711 -1.615956 -0.977411 6 6 0 -3.214413 0.955049 -0.361592 7 1 0 -4.709415 -0.330693 0.599141 8 1 0 -4.461465 -0.680829 -1.122545 9 1 0 -1.163287 -2.444412 -0.796542 10 6 0 -1.116333 -0.264630 -1.198276 11 1 0 -2.387645 -1.855605 -1.921017 12 1 0 -0.427761 -0.355619 -2.051361 13 1 0 -1.510097 -1.901964 1.849327 14 1 0 -3.945907 1.743278 -0.607453 15 6 0 -2.163467 0.846950 -1.502960 16 1 0 -1.681449 1.823058 -1.692817 17 1 0 -2.670834 0.580722 -2.446625 18 1 0 -2.900342 -0.930309 2.299736 19 6 0 -1.378554 0.252298 1.296180 20 1 0 -0.875420 0.524589 2.239882 21 6 0 -2.505924 1.303289 0.974797 22 6 0 -0.254214 0.069304 0.149348 23 1 0 -2.204156 2.378223 0.992297 24 1 0 -3.226110 1.266062 1.810270 25 6 0 0.540191 1.308261 -0.144654 26 8 0 0.052341 2.505925 0.074538 27 6 0 0.770345 -1.102148 0.535716 28 6 0 1.776435 -0.717705 1.678470 29 6 0 1.538838 -1.785039 -0.640271 30 1 0 0.128649 -1.881935 0.959052 31 6 0 1.949615 1.407884 -0.641176 32 6 0 2.467542 0.369944 -1.684027 33 1 0 2.029063 2.420652 -1.069401 34 1 0 1.850241 -2.781557 -0.277764 35 1 0 2.054716 -1.655260 2.190645 36 1 0 1.280732 -0.095196 2.446135 37 6 0 3.093661 -0.032270 1.203722 38 1 0 3.763812 0.049410 2.077970 39 6 0 2.865719 1.396382 0.666003 40 6 0 3.775861 -0.884348 0.102581 41 1 0 3.824257 1.844853 0.351538 42 1 0 2.438584 2.064520 1.432808 43 1 0 0.875845 -1.975503 -1.498368 44 1 0 1.753933 0.286114 -2.521704 45 6 0 2.804746 -1.024135 -1.097771 46 1 0 3.384910 0.813695 -2.109082 47 1 0 4.033778 -1.883352 0.495583 48 1 0 3.290344 -1.610626 -1.897389 49 1 0 4.722952 -0.410969 -0.212733 50 1 0 -0.854578 2.456927 0.487699 ---------------------------------------------------------------------