Accuracy
rep739sys030g06pt100ab
522 rep739sys030g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys030g06pt100ab
H=2.258+rep739sys030g06pt100a+rep739sys030g06pt100b HR=NCIA HWT=10
C -1.79549575 +0 0.00000000 +0 -1.78000000 +0
Cl 0.00000000 +1 0.00000000 +0 -1.78000000 +0
H -2.13568202 +0 1.03004238 +1 -1.78000000 +0
H -2.13621168 +0 -0.51377680 +0 -2.67122166 +0
H -2.13602844 +0 -0.51367939 +0 -0.88848614 +0
C 0.00000000 +0 0.00000000 +0 1.33773200 +0
C 1.32474998 +0 -0.00069484 +0 1.33773200 +0
H -0.56895454 +0 0.92033294 +0 1.33773200 +0
H -0.56891522 +0 -0.92026033 +0 1.33891369 +0
H 1.89366521 +0 0.91956549 +0 1.33655031 +0
H 1.89367703 +0 -0.92019617 +0 1.33828668 +0