Accuracy
rep739sys012g02pt100ab
325 rep739sys012g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys012g02pt100ab
H=2.653+rep739sys012g02pt100a+rep739sys012g02pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.32475017 +1 0.00000000 +0 -1.70000000 +0
H 0.56943718 +0 0.92003440 +1 -1.70000000 +0
H 0.56843246 +0 -0.92055860 +0 -1.70118169 +0
H -1.89318263 +0 0.92055860 +0 -1.69881831 +0
H -1.89415942 +0 -0.91920280 +0 -1.70055468 +0
C 1.46070263 +0 0.00064849 +0 2.74967715 +0
C -1.30471983 +0 -0.00057924 +0 2.62766841 +0
H 1.17393050 +0 -0.00532376 +0 3.79924471 +0
H -2.30286168 +0 -0.00075443 +0 2.20837161 +0
H -1.24747576 +0 -0.00137974 +0 3.70953322 +0
H 2.07378248 +0 0.88078038 +0 2.55030321 +0
H 2.08000080 +0 -0.87379625 +0 2.54157339 +0
P 0.00000000 +0 0.00000000 +0 1.60712500 +0