# sp_wB97M-D3(BJ) 

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

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C     -2.766298   -0.217476   -9.151087
C     -4.004260    0.037709   -8.595478
C     -2.658900   -1.059327  -10.249184
H     -4.107128    0.688566   -7.740375
H     -1.690742   -1.262594  -10.684310
C     -5.148599   -0.551711   -9.145771
C     -3.785565   -1.655341  -10.802346
H     -3.690202   -2.312576  -11.653286
C     -5.026759   -1.402772  -10.254777
H     -1.884699    0.239448   -8.725902
C     -6.406552   -0.302733   -8.568673
N     -7.455361   -0.141069   -8.102406
I     -6.723929   -2.299256  -11.119773
Cu    -9.245735   -1.091024   -7.931657
Cl    -8.469423   -2.780851   -6.587082
Cl   -10.018946   -2.617051   -9.516217
Cu    -7.900133   -3.488555   -8.879914
Cl    -8.361450   -5.883600   -9.159463
Cl   -10.696988    0.554262   -8.230699
H     -6.421618   -3.739686   -8.494812
B    -10.278733   -6.217291   -9.064808
N    -10.802480   -5.458963   -7.784715
H    -10.701933   -4.448136   -7.860968
H    -10.337181   -5.745280   -6.927711
H    -11.795177   -5.639940   -7.651580
H    -10.784186   -5.751837  -10.044645
H    -10.403627   -7.400064   -8.917090
*
