Hi
I want to optimize the Dimer system containing 72 atoms (per molecule 36 atoms). I put the job with the mentioned keywords. It already took 120 optimization cycles, and it is going on.
$molecule
0 1
XYZ coordinates
$end
This does not strike me as an egregiously large number, it depends on how good your guess geometry is. A couple of points to note:
(1) OpticalDielectric does not affect ground-state calculations (is ignored).
(2) There is not little justification to use Dunning basis sets for DFT, esp. for a functional such wB97X-D. I would suggest 6-31G* or def2-SV(P) for geometry optimizations.
(3) Diffuse basis functions can be extremely important for non-covalent interactions; see https://doi.org/10.1021/acs.jctc.2c00883
You may also want to try setting
$geom_opt
initial_hessian model
$end
which should probably be the default setting in future versions.