Accuracy
rep739sys009g12pt100ab
293 rep739sys009g12pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g12pt100ab
H=0.490+rep739sys009g12pt100a+rep739sys009g12pt100b HR=NCIA HWT=10
C -1.49805941 +0 0.00000000 +0 -1.60000000 +0
H -1.80851906 +1 0.01275883 +0 -2.64145716 +0
H -1.83572426 +0 0.89667970 +1 -1.09421550 +0
H -1.83493924 +0 -0.90925307 +0 -1.11612932 +0
N 0.00000000 +0 0.00000000 +0 -1.60000000 +0
O 0.55587982 +0 -1.08312142 +0 -1.62665747 +0
O 0.55598129 +0 1.08362254 +0 -1.60000000 +0
C 1.15761690 +0 -0.00029592 +0 1.63397516 +0
H 1.21125813 +0 -0.89081826 +0 2.26694955 +0
H -0.78050166 +0 0.00019952 +0 1.36480195 +0
H 1.20952445 +0 0.88908013 +0 2.26779993 +0
H 2.01775803 +0 0.00127082 +0 0.96905126 +0
O 0.00000000 +0 0.00000000 +0 0.80770400 +0