I would like to use Dmol3 to calculate the transition state from CO2 adsorption on Nickel phthalocyanine to its conversion to CO.

First, I am working on the structural optimization of Nickel phthalocyanine.
The model was calculated using a 40x40x20Å P1 cell with Nickel phthalocyanine installed in the center. (Fig.1)
The calculation conditions are attached as images. (Fig.2, 3)

However, imaginary oscillations were observed and the model did not converge (Fig.4).
Therefore, I would like to know how to optimize the structure so that imaginary oscillations do not occur.