#of_B97-3c
! OptTS
! Freq
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C    -3.042570000000      0.157480000000     -9.464271000000
C    -4.260778000000      0.042933000000     -8.808503000000
C    -2.685749000000     -0.786120000000    -10.424486000000
H    -4.557184000000      0.774552000000     -8.051441000000
H    -1.724916000000     -0.709853000000    -10.940088000000
C    -5.138202000000     -1.015356000000     -9.107926000000
C    -3.550183000000     -1.833846000000    -10.742685000000
H    -3.262349000000     -2.559281000000    -11.508535000000
C    -4.776123000000     -1.953363000000    -10.091586000000
H    -2.371328000000      0.985842000000     -9.223606000000
C    -6.380088000000     -1.021468000000     -8.370281000000
N    -7.284671000000     -0.525498000000     -7.798962000000
I    -6.039217000000     -3.522373000000    -10.751911000000
Cu   -9.226418000000     -1.316505000000     -7.516096000000
Cl   -8.574570000000     -3.211976000000     -6.427817000000
Cl   -9.720077000000     -2.420916000000     -9.503929000000
Cu   -7.731846000000     -3.660404000000     -8.646557000000
Cl   -8.430297000000     -5.948481000000     -9.050055000000
Cl  -10.490947000000      0.436167000000     -7.582084000000
H    -6.507993000000     -2.757184000000     -8.173944000000
B   -10.376596000000     -6.119252000000     -9.149276000000
N   -10.923605000000     -5.131454000000     -8.052895000000
H   -10.726321000000     -4.149910000000     -8.307254000000
H   -10.520953000000     -5.291290000000     -7.123136000000
H   -11.940564000000     -5.216895000000     -7.952439000000
H   -10.731693000000     -5.751347000000    -10.248337000000
H   -10.625406000000     -7.267933000000     -8.852472000000
*
