Accuracy
rep739sys012g03pt100ab
326 rep739sys012g03pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys012g03pt100ab
H=2.579+rep739sys012g03pt100a+rep739sys012g03pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.19588085 +1 0.00000000 +0 -1.70000000 +0
H 1.06144689 +0 0.00071410 +1 -1.70000000 +0
H -2.25730014 +0 0.00027970 +0 -1.70010773 +0
C 1.46070273 +0 0.00034720 +0 2.76317715 +0
C -1.30471992 +0 -0.00031013 +0 2.64116841 +0
H 1.17392938 +0 -0.00556590 +0 3.81274471 +0
H -2.30286179 +0 -0.00027943 +0 2.22187161 +0
H -1.24747602 +0 -0.00112243 +0 3.72303322 +0
H 2.07396411 +0 0.88035261 +0 2.56380321 +0
H 2.07982052 +0 -0.87422526 +0 2.55507339 +0
P 0.00000000 +0 0.00000000 +0 1.62062500 +0