Accuracy
rep739sys010g09pt100ab
310 rep739sys010g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys010g09pt100ab
H=2.225+rep739sys010g09pt100a+rep739sys010g09pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C 0.40223037 +0 -1.32819086 +0 -2.33339110 +0
H 1.36499872 +0 -1.76749571 +0 -2.61025273 +0
H 1.03968063 +0 0.49437910 +0 -2.01613109 +0
H -0.16709165 +0 -1.11927136 +0 -3.24314001 +0
H -0.14982136 +0 -2.05451301 +0 -1.74206714 +0
O 0.55592226 +0 -0.17011244 +0 -1.52219805 +0