ADENINE 6-31G* SINGLE POINT USING XTAL-AVERAGED GEOM LUMO 01 00 0 ADENINE 6-31G* SINGLE POINT USING XTAL-AVERAGED GEOM 7 1.936330 0.533618 0.000000 6 1.278323 1.700935 0.000000 6 1.229142 -0.616332 0.000000 7 -0.033089 1.922517 0.000000 6 -0.178091 -0.528033 0.000000 7 1.887149 -1.783648 0.000000 1 1.918509 2.595453 0.000000 6 -0.715011 0.769008 0.000000 7 -1.163901 -1.493734 0.000000 1 2.896182 -1.634474 0.000000 1 1.450895 -2.694572 0.000000 6 -2.279778 -0.807499 0.000000 7 -2.086385 0.614951 0.000000 1 -3.273368 -1.279495 0.000000 1 -2.780466 1.348675 0.000000 99 135.0000 -40.0000 0.0000 0.9000 02