Accuracy
rep739sys014g12pt100ab
362 rep739sys014g12pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g12pt100ab
H=2.486+rep739sys014g12pt100a+rep739sys014g12pt100b 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 0.99362171 +0 -1.92389118 +0 -2.49551457 +0
C -0.35891861 +0 0.44622324 +0 -3.25294333 +0
C 2.30313254 +0 0.57817845 +0 -2.29628114 +0
H 0.06986158 +0 -2.50054154 +0 -2.44935642 +0
H -0.52094014 +0 1.51417866 +0 -3.11125976 +0
H 3.08361481 +0 0.18007980 +0 -1.64797343 +0
H 1.72326776 +0 -2.41936503 +0 -1.85543777 +0
H 1.36324077 +0 -1.93232790 +0 -3.52340881 +0
H -1.33315590 +0 -0.04181513 +0 -3.23455157 +0
H 0.09815217 +0 0.28500165 +0 -4.23142118 +0
H 2.24339262 +0 1.65284598 +0 -2.12157609 +0
H 2.58770597 +0 0.40646835 +0 -3.33642469 +0
P 0.68198906 +0 -0.20868892 +0 -1.86738774 +0