# sp_wB97M-D3(BJ) 

! wB97M-D3BJ def2-QZVP SlowConv SMD(Acetonitrile)

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 1
C     -2.813637    0.191077    0.000092
C     -1.430183    0.180157    0.000642
C     -0.718550    1.387404    0.000100
C     -1.418902    2.600914   -0.000977
C     -2.799701    2.603801   -0.001489
C     -3.493500    1.401052   -0.000970
H     -3.362331   -0.738644    0.000487
H     -0.863000    3.526619   -0.001390
H     -3.334588    3.542554   -0.002295
H     -4.574426    1.397115   -0.001395
C      0.695866    1.418261    0.000636
N      1.854576    1.480061    0.001209
I     -0.421034   -1.665044    0.002437
*
