Accuracy
rep739sys005g13pt100ab
228 rep739sys005g13pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g13pt100ab
H=1.329+rep739sys005g13pt100a+rep739sys005g13pt100b 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 0.00000000 +0 0.00000000 +0 1.25747000 +0
C 0.69609392 +0 -1.20525858 +0 1.25747000 +0
C 2.08683239 +0 -1.20453459 +0 1.25747000 +0
C 2.78135179 +0 0.00012120 +0 1.25699671 +0
C 2.08611261 +0 1.20436837 +0 1.25749315 +0
C 0.69475183 +0 1.20430964 +0 1.25790564 +0
H -1.08185516 +0 -0.00056569 +0 1.25775689 +0
H 0.15469939 +0 -2.14145722 +0 1.25721367 +0
H 2.62716788 +0 -2.14149432 +0 1.25645348 +0
H 3.86320695 +0 0.00068689 +0 1.25670982 +0
H 2.62665240 +0 2.14157842 +0 1.25725305 +0
H 0.15268899 +0 2.14029248 +0 1.25789164 +0