8aH+ optimized at a BLYP/6-31G(d) level. (Adf03) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525160 -1.068014 -0.953206 2 6 0 0.663288 -0.263563 0.039883 3 6 0 1.527933 0.415537 1.195974 4 6 0 1.968310 1.374585 0.176633 5 6 0 3.019482 0.909011 -0.801864 6 6 0 4.127119 0.054127 -0.098639 7 6 0 3.474793 -1.117489 0.686202 8 6 0 2.579693 -1.973397 -0.247646 9 6 0 2.256666 -0.015647 -1.828226 10 6 0 2.586753 -0.532747 1.804972 11 6 0 1.443166 2.772314 0.083177 12 6 0 -1.600410 -0.977210 -0.905532 13 6 0 -0.713890 -0.116971 -0.009526 14 6 0 -1.549708 0.795225 0.881279 15 6 0 -2.467517 1.711720 -0.002125 16 6 0 -3.396082 0.834576 -0.879830 17 6 0 -4.289944 -0.057682 0.027526 18 6 0 -3.392965 -0.972159 0.909293 19 6 0 -2.515093 -1.873778 0.005383 20 6 0 -2.512416 -0.054810 -1.788384 21 6 0 -2.464565 -0.103052 1.794202 22 1 0 0.883219 -1.691614 -1.590343 23 1 0 0.883445 0.858159 1.963814 24 1 0 3.449421 1.774889 -1.331387 25 1 0 4.722040 0.688915 0.580728 26 1 0 4.817004 -0.321586 -0.873004 27 1 0 4.263644 -1.746811 1.131236 28 1 0 2.077809 -2.767694 0.331529 29 1 0 3.188500 -2.473573 -1.020580 30 1 0 1.539365 0.576279 -2.420320 31 1 0 2.982108 -0.473414 -2.522419 32 1 0 3.183868 0.042363 2.534694 33 1 0 2.070501 -1.331678 2.363566 34 1 0 1.327345 3.110276 -0.959831 35 1 0 0.511271 2.933648 0.641608 36 1 0 2.214994 3.430251 0.536482 37 1 0 -1.006055 -1.630157 -1.559191 38 1 0 -0.923664 1.430501 1.524153 39 1 0 -3.055500 2.361621 0.669291 40 1 0 -1.850887 2.374842 -0.635317 41 1 0 -4.030350 1.486540 -1.505545 42 1 0 -4.932422 0.574209 0.666230 43 1 0 -4.964049 -0.673977 -0.593474 44 1 0 -4.024856 -1.605796 1.556107 45 1 0 -3.139786 -2.506996 -0.648337 46 1 0 -1.891067 -2.551656 0.614314 47 1 0 -3.132347 -0.701919 -2.433431 48 1 0 -1.890296 0.566413 -2.457549 49 1 0 -3.051307 0.562500 2.451666 50 1 0 -1.840582 -0.737982 2.448036 ---------------------------------------------------------------------