Questions about a system of molecules

[Gary]

Hi,

I am trying to calculate the electric field above a system of molecules. 
The molecules are arranged on the xy plane. I have done the same for single 
molecule case, and that is working fine.

My question is, how should I optimise the geometry? If it's a system of 
molecules, I want to retain the configuration, but relax the system? There 
are 4 molecules, and each molecule has 50 atoms, so there are a total of 
200 atoms. Is this too many for geometry optimisation? 

I did a calculation of the EFIELD_CUBE without optimisation, and the 
results are a little strange. The field is asymmetrical and seems to 
completely concentrate around one of the 4 molecules. The magnitude of the 
field is also very high. I have attached the input and output files. There 
is a total charge of -1. I also want to point out that the SCF run does not 
converge in the inner loop (MAX_SCF 800); I am not sure if this is causing 
non-sensical data.

Thanks,

Gary
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