# of_B97-3c

! Opt
! Freq
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
end

%scf
maxiter 1000
end

%pal
nprocs 36
end

*xyz -1 2
C    -2.704080500000      0.135951500000      0.117217000000
C    -1.314894000000      0.242802000000      0.169346000000
C    -0.717198000000      1.491665500000     -0.097472000000
C    -1.509204000000      2.608135000000     -0.416454500000
C    -2.892072500000      2.487458000000     -0.456953500000
C    -3.483366500000      1.253508000000     -0.189259500000
H    -3.185419500000     -0.823221500000      0.324093500000
H    -1.021753000000      3.563819000000     -0.626628000000
H    -3.507818500000      3.358987500000     -0.695169500000
H    -4.572512000000      1.153274000000     -0.217940500000
C     0.696007000000      1.657586000000     -0.032822000000
N     1.843243000000      1.798005000000      0.021735000000
I    -0.150973000000     -1.451309000000      0.646828500000
Cu    3.923973000000      1.707020500000      0.066876000000
Cl    5.507169000000      0.429090000000     -0.875323000000
Cl    3.911715000000      0.913687000000      2.169337500000
Cl    4.185008000000      3.570295500000     -1.147739500000
*


