6-31G*
AUTO1
1 1 1.000000
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
0.000000 0.000000 0.000000 0.000000 0.047383 0.000000 0.000000 0.000000
0.047976 0.000000 0.000000 0.000000 0.000000 -0.004682 -0.010842 0.000000
0.000000 0.000000 0.000000 -0.175356 0.000000 0.000000 0.000000 -0.136808
0.000000 0.000000 0.000000 0.000000 0.013801 -0.005334 0.000000 0.000000
0.000000 0.000000 0.151952 0.000001 0.000000 0.000000 0.128101 0.000000
0.000000 0.000000 0.000000 -0.021716 0.017774 0.000000 0.000000 0.000000
0.000000 -0.208407 -0.000001 0.000000 0.000000 -0.198069 0.000000 0.000000
0.000000 0.000000 -0.016270 0.005885 0.000000 0.000000 0.000000 0.000000
0.300839 0.000000 -0.000001 -0.000001 0.268183 0.000000 0.000000 0.000000
0.000000 0.012051 0.017285 0.000000 0.000000 0.000000 0.000000 -0.235364
0.000000 0.000000 0.000000 -0.251607 0.000000 0.000000 0.000000 0.000000
-0.002108 0.002504 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.171131 -0.000001 0.000002 0.000000 0.141369 0.000000 0.000000 0.000000
0.000000 -0.001726 -0.025351 0.000000 0.000000 0.000000 0.000000 -0.168402
-0.000001 -0.000001 0.000000 -0.163989 0.000000 0.000000 0.000000 0.000000
0.021262 -0.007141 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 -0.242407 0.000000 0.000000 0.000001 -0.211109 0.000000
0.000000 0.000000 0.000000 -0.009120 0.008704 0.000000 0.000000 0.000000
0.000000 0.039840 0.000001 0.000001 0.000001 0.039558 0.000000 0.000000
0.000000 0.000000 0.010259 0.008695 0.000000 0.000001 0.000000 0.000000
|
