# of_B97-3c

! Opt
! Freq
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

*xyz 2 2 
C       -2.792924000      0.183354000      0.001125000
C       -1.390838000      0.182133000     -0.000130000
C       -0.667109000      1.412033000     -0.002539000
C       -1.364955000      2.607596000     -0.002838000
C       -2.762508000      2.591250000     -0.001865000
C       -3.467356000      1.385312000      0.000304000
H       -3.331262000     -0.751170000      0.002678000
H       -0.830388000      3.544157000     -0.003676000
H       -3.296870000      3.528857000     -0.002386000
H       -4.546463000      1.392579000      0.001548000
C        0.737197000      1.430363000     -0.000608000
N        1.891818000      1.474267000      0.001845000
I       -0.401216000     -1.606057000     -0.001404000
Cu       3.719562000      1.535423000      0.007078000
*


