Accuracy
rep739sys014g10pt100ab
360 rep739sys014g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g10pt100ab
H=2.497+rep739sys014g10pt100a+rep739sys014g10pt100b 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 0.42676693 +0 -1.65110343 +0 -2.72628115 +0
C 1.42761384 +0 0.92129249 +0 -2.51763388 +0
H 0.89798961 +0 -1.49736723 +0 -3.69487826 +0
H 1.66059656 +0 1.88903824 +0 -2.09185902 +0
H 1.77585000 +0 0.75506162 +0 -3.52996183 +0
H -0.63016108 +0 -1.87798869 +0 -2.87350637 +0
H 0.87568140 +0 -2.52049140 +0 -2.24240992 +0
P 0.58759479 +0 -0.17980424 +0 -1.60892216 +0