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%chk=PhCCCC.chk
%mem=100MB
%nproc=4
#p b3lyp/sto-3g opt=modredundant
DVB scan dihedral
0 1
C 0.26948 -1.41009 0.00000
C -1.06475 -0.92070 0.00000
C -1.32543 0.45703 0.00000
C -0.26948 1.41009 0.00000
C 1.06475 0.92070 0.00000
H -1.90444 -1.62760 0.00000
H -2.36477 0.81317 0.00000
H 1.90444 1.62760 0.00000
C -0.60373 2.86992 0.00000
C 0.26948 3.89195 0.00000
H 1.35517 3.74201 0.00000
H -1.68190 3.09000 0.00000
H -0.07403 4.93297 0.00000
C 0.60373 -2.86992 0.00000
H 1.68190 -3.09000 0.00000
C -0.26948 -3.89195 0.00000
H -1.35517 -3.74201 0.00000
H 0.07403 -4.93297 0.00000
C 1.32543 -0.45703 0.00000
H 2.36477 -0.81317 0.00000
10 9 4 3 S 12 30.0
|
