Accuracy
rep739sys011g05pt100ab
315 rep739sys011g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys011g05pt100ab
H=2.813+rep739sys011g05pt100a+rep739sys011g05pt100b HR=NCIA HWT=10
C -1.48554766 +0 -1.16448888 +0 0.02776725 +0
H -0.62954766 +1 -0.49348888 +0 0.01176725 +0
H -1.45254766 +0 -1.77248888 +1 0.92976725 +0
H -2.40354766 +0 -0.58248888 +0 0.01676725 +0
H -1.45554766 +0 -1.81148888 +0 -0.84623275 +0
C 1.36209142 +0 2.75859543 +0 -0.64314818 +0
C 2.83357086 +0 0.71085673 +0 0.49876401 +0
H 2.35200676 +0 3.19954172 +0 -0.54568036 +0
H 3.06931150 +0 -0.25964054 +0 0.91668553 +0
H 3.65268229 +0 1.41877208 +0 0.45849824 +0
H 0.64293851 +0 3.36596814 +0 -0.09163527 +0
H 1.06079694 +0 2.78058854 +0 -1.69206616 +0
P 1.29093076 +0 1.01193288 +0 -0.02412955 +0