Accuracy
rep739sys007g10pt100ab
257 rep739sys007g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g10pt100ab
H=2.174+rep739sys007g10pt100a+rep739sys007g10pt100b 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 1.94141456 +0 0.67598708 +0 -0.89581563 +0
C 2.82643001 +0 1.66239611 +0 -0.61641471 +0
C 2.30111934 +0 2.35957601 +0 0.51978592 +0
C 1.14005738 +0 1.73930452 +0 0.83800664 +0
H 0.40108623 +0 1.89878366 +0 1.60178805 +0
H 2.73389569 +0 3.20501842 +0 1.02431617 +0
H 1.90208977 +0 -0.09342142 +0 -1.64415053 +0
H 3.73782973 +0 1.87186302 +0 -1.14723216 +0
O 0.90275246 +0 0.70764825 +0 -0.01687388 +0