Accuracy
rep739sys009g10pt100ab
291 rep739sys009g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g10pt100ab
H=0.547+rep739sys009g10pt100a+rep739sys009g10pt100b 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 1.99046593 +0
O 0.00000000 +0 0.00000000 +0 0.78180800 +0
C 0.83335180 +0 0.98393552 +0 2.78618238 +0
C -0.83134318 +0 -0.98235257 +0 2.78784787 +0
H 1.55329360 +0 0.44618442 +0 3.40757160 +0
H -0.19497466 +0 -1.56173128 +0 3.45974103 +0
H 0.19928298 +0 1.55917453 +0 3.46372561 +0
H 1.36068276 +0 1.65511913 +0 2.11582977 +0
H -1.36257114 +0 -1.65309706 +0 2.11752504 +0
H -1.54778244 +0 -0.44723387 +0 3.41390838 +0