# of_B97-3c

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

%geom
maxiter 200
end

%scf
maxiter 1000
end

%pal
nprocs 36
end

*xyz 0 2 
C       -2.790915000      0.187992000      0.006155000
C       -1.390916000      0.163843000      0.002741000
C       -0.673106000      1.384973000      0.000791000
C       -1.358889000      2.582253000     -0.002904000
C       -2.754116000      2.584316000     -0.004253000
C       -3.462752000      1.394060000      0.002087000
H       -3.340821000     -0.744195000      0.009933000
H       -0.813693000      3.517126000     -0.006721000
H       -3.278829000      3.531502000     -0.009994000
H       -4.545344000      1.406397000      0.002767000
C        0.742649000      1.421278000      0.002455000
N        1.885271000      1.494812000      0.005332000
I       -0.453112000     -1.629800000     -0.018297000
Cu       3.731261000      1.615542000      0.009039000
Cl       6.335691712      1.785874949      0.014269053
Cl       3.737169479      1.445231235      2.613469712 
*


