From elewars@alchemy.chem.utoronto.ca Sun Sep 18 18:58:27 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id SAA01436; Sun, 18 Sep 1994 18:46:08 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id SAA22660 for chemistry@ccl.net; Sun, 18 Sep 1994 18:46:59 -0400 Date: Sun, 18 Sep 1994 18:46:59 -0400 From: "E. Lewars" Message-Id: <199409182246.SAA22660@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: CARTESIANS FOR C60 FULLERENE 1994 Sept 18 Frederick Bennett asked for a Z-matrix or some other info for the geometry of C60. Here are the Cartesians; they seem to have the exact correct symmetry. It should be possible to use them to generate a Z-matrix, e.g. using MOPAC's "0scf aigout noxyz" keywords. although I haven't tried this with C60. 60 Buckyball C 3.451266498 0.685000000 0.000000000 C 3.451266498 -0.685000000 0.000000000 C -3.451266498 0.685000000 0.000000000 C -3.451266498 -0.685000000 0.000000000 C 0.685000000 0.000000000 3.451266498 C -0.685000000 0.000000000 3.451266498 C 0.685000000 0.000000000 -3.451266498 C -0.685000000 0.000000000 -3.451266498 C 0.000000000 3.451266498 0.685000000 C 0.000000000 3.451266498 -0.685000000 C 0.000000000 -3.451266498 0.685000000 C 0.000000000 -3.451266498 -0.685000000 C 3.003809890 1.409000000 1.171456608 C 3.003809890 1.409000000 -1.171456608 C 3.003809890 -1.409000000 1.171456608 C 3.003809890 -1.409000000 -1.171456608 C -3.003809890 1.409000000 1.171456608 C -3.003809890 1.409000000 -1.171456608 C -3.003809890 -1.409000000 1.171456608 C -3.003809890 -1.409000000 -1.171456608 C 1.409000000 1.171456608 3.003809890 C 1.409000000 -1.171456608 3.003809890 C -1.409000000 1.171456608 3.003809890 C -1.409000000 -1.171456608 3.003809890 C 1.409000000 1.171456608 -3.003809890 C 1.409000000 -1.171456608 -3.003809890 C -1.409000000 1.171456608 -3.003809890 C -1.409000000 -1.171456608 -3.003809890 C 1.171456608 3.003809890 1.409000000 C -1.171456608 3.003809890 1.409000000 C 1.171456608 3.003809890 -1.409000000 C -1.171456608 3.003809890 -1.409000000 C 1.171456608 -3.003809890 1.409000000 C -1.171456608 -3.003809890 1.409000000 C 1.171456608 -3.003809890 -1.409000000 C -1.171456608 -3.003809890 -1.409000000 C 2.580456608 0.724000000 2.279809890 C 2.580456608 0.724000000 -2.279809890 C 2.580456608 -0.724000000 2.279809890 C 2.580456608 -0.724000000 -2.279809890 C -2.580456608 0.724000000 2.279809890 C -2.580456608 0.724000000 -2.279809890 C -2.580456608 -0.724000000 2.279809890 C -2.580456608 -0.724000000 -2.279809890 C 0.724000000 2.279809890 2.580456608 C 0.724000000 -2.279809890 2.580456608 C -0.724000000 2.279809890 2.580456608 C -0.724000000 -2.279809890 2.580456608 C 0.724000000 2.279809890 -2.580456608 C 0.724000000 -2.279809890 -2.580456608 C -0.724000000 2.279809890 -2.580456608 C -0.724000000 -2.279809890 -2.580456608 C 2.279809890 2.580456608 0.724000000 C -2.279809890 2.580456608 0.724000000 C 2.279809890 2.580456608 -0.724000000 C -2.279809890 2.580456608 -0.724000000 C 2.279809890 -2.580456608 0.724000000 C -2.279809890 -2.580456608 0.724000000 C 2.279809890 -2.580456608 -0.724000000 C -2.279809890 -2.580456608 -0.724000000