# sp_wB97M-D3(BJ) 

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

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C     -2.887351   -0.356877   -9.225891
C     -4.100748   -0.274451   -8.569421
C     -2.778379   -1.090355  -10.398648
H     -4.202165    0.295337   -7.657922
H     -1.829669   -1.159844  -10.911444
C     -5.219613   -0.932584   -9.089704
C     -3.882510   -1.748151  -10.926994
H     -3.792801   -2.318962  -11.839000
C     -5.091179   -1.674181  -10.265888
H     -2.025827    0.153555   -8.820038
C     -6.470767   -0.812961   -8.412052
N     -7.376314   -0.225656   -7.931640
I     -6.761866   -2.664980  -11.089513
Cu    -9.282591   -0.907375   -7.813648
Cl    -8.779597   -2.704710   -6.455714
Cl   -10.198523   -2.364825   -9.440043
Cu    -8.073842   -3.177877   -8.747746
Cl    -8.022562   -5.581876   -8.685237
Cl   -10.487831    0.926034   -8.108153
H     -6.699871   -2.573456   -8.249066
B     -9.857128   -6.129596   -9.072267
N    -10.761833   -5.475103   -7.958973
H    -10.754263   -4.456862   -7.987242
H    -10.506285   -5.751806   -7.014789
H    -11.731107   -5.757313   -8.090267
H    -10.149501   -5.686637  -10.144224
H     -9.876521   -7.322221   -8.965048
*
