# sp_wB97M-D3(BJ) 

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

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C     -4.308390   -0.028350   -9.529959
C     -5.182562   -0.465183   -8.553475
C     -4.130329   -0.784143  -10.678315
H     -5.311288    0.104087   -7.643503
H     -3.435528   -0.465856  -11.442503
C     -5.936872   -1.632236   -8.722023
C     -4.818631   -1.978407  -10.845344
H     -4.642664   -2.583222  -11.721861
C     -5.722148   -2.388187   -9.881604
H     -3.751853    0.886287   -9.385134
C     -6.821847   -1.993280   -7.625392
N     -7.947059   -2.590083   -7.719921
I     -6.655429   -4.257291  -10.256532
Cu    -8.791752   -3.758604   -6.396041
Cl    -6.908402   -4.622297   -5.484510
Cl    -4.491970   -5.779104   -7.749388
Cu    -6.658772   -5.431520   -7.750542
Cl    -8.854989   -5.894690   -7.872472
Cl   -10.858347   -3.107339   -6.172331
H     -6.475698   -1.738720   -6.630067
H     -8.301110   -2.762763   -8.658602
*
