Accuracy
rep739sys003g05pt100ab
190 rep739sys003g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys003g05pt100ab
H=2.226+rep739sys003g05pt100a+rep739sys003g05pt100b 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 0.00000000 +0 0.00000000 +0 1.25222000 +0
C 1.32474991 +0 -0.00082765 +0 1.25222000 +0
H -0.56886227 +0 0.92038998 +0 1.25222000 +0
H -0.56900748 +0 -0.92020329 +0 1.25340169 +0
H 1.89375739 +0 0.91937564 +0 1.25103831 +0
H 1.89358477 +0 -0.92038602 +0 1.25277468 +0