Accuracy
rep739sys007g09pt100ab
256 rep739sys007g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g09pt100ab
H=1.950+rep739sys007g09pt100a+rep739sys007g09pt100b HR=NCIA HWT=10
C -1.48554766 +0 -1.16448888 +0 0.02776725 +0
H -0.62954766 +1 -0.49348888 +0 0.01176725 +0
H -1.45254766 +0 -1.77248888 +1 0.92976725 +0
H -2.40354766 +0 -0.58248888 +0 0.01676725 +0
H -1.45554766 +0 -1.81148888 +0 -0.84623275 +0
C 1.82924039 +0 1.43390222 +0 -0.03419141 +0
O 0.87810567 +0 0.68832816 +0 -0.01641319 +0
C 1.74295943 +0 2.84680181 +0 0.50621524 +0
C 3.16766085 +0 1.00568273 +0 -0.59741849 +0
H 1.95525093 +0 3.56433870 +0 -0.28983132 +0
H 3.47721812 +0 1.68091025 +0 -1.39762290 +0
H 2.49502772 +0 3.00424984 +0 1.28185137 +0
H 0.75274819 +0 3.03292688 +0 0.90967176 +0
H 3.10494941 +0 -0.01008546 +0 -0.97914648 +0
H 3.93568846 +0 1.05926967 +0 0.17643616 +0