Accuracy
rep739sys002g15pt100ab
180 rep739sys002g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys002g15pt100ab
H=2.005+rep739sys002g15pt100a+rep739sys002g15pt100b HR=NCIA HWT=10
C -1.70000000 +0 0.00000000 +0 0.00000000 +0
H -2.78776514 +1 0.00000000 +0 0.00000000 +0
H -1.33764972 +0 1.02618677 +1 0.00000000 +0
H -1.33676902 +0 -0.51227405 +0 0.88724718 +0
H -1.33735462 +0 -0.51197956 +0 -0.88867894 +0
C 1.43702377 +0 -0.00048636 +0 0.00036022 +0
C 2.63290458 +0 -0.00026494 +0 0.00015482 +0
H 0.37557674 +0 -0.00012711 +0 0.00009415 +0
H 3.69432376 +0 0.00021692 +0 -0.00011926 +0