Accuracy
rep739sys003g01pt100ab
186 rep739sys003g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys003g01pt100ab
H=2.383+rep739sys003g01pt100a+rep739sys003g01pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.39183153 +1 0.00000000 +0 -1.70000000 +0
C -2.08675184 +0 1.20467413 +1 -1.70000000 +0
C -1.39092696 +0 2.40857633 +0 -1.69952671 +0
C -0.00039876 +0 2.40881067 +0 -1.70002315 +0
C 0.69540888 +0 1.20393036 +0 -1.70043564 +0
H 0.54057620 +0 -0.93711701 +0 -1.70028690 +0
H -1.93176756 +0 -0.93704056 +0 -1.69974367 +0
H -3.16835042 +0 1.20397865 +0 -1.69898348 +0
H -1.93150316 +0 3.34569334 +0 -1.69923982 +0
H 0.54084060 +0 3.34561689 +0 -1.69978305 +0
H 1.77702542 +0 1.20264146 +0 -1.70042165 +0
C 0.00000000 +0 0.00000000 +0 1.06522000 +0
C -0.69527714 +0 -1.20572994 +0 1.06522000 +0
C 0.00117889 +0 -2.40951688 +0 1.06522000 +0
C 1.39170068 +0 -2.40812935 +0 1.06474671 +0
C 2.08652976 +0 -1.20364552 +0 1.06524315 +0
C 1.39033837 +0 0.00101309 +0 1.06565564 +0
H -0.54177517 +0 0.93642436 +0 1.06550689 +0
H -1.77674642 +0 -1.20538089 +0 1.06496367 +0
H -0.53972660 +0 -3.34614766 +0 1.06420348 +0
H 1.93347586 +0 -3.34455371 +0 1.06445982 +0
H 3.16844711 +0 -1.20274847 +0 1.06500305 +0
H 1.92953380 +0 0.93865070 +0 1.06564164 +0