Thank you very much for your prompt response. I have now been able to generate the orbital compositions following your directive.

I also have another challenge: I am trying to plot high quality AIM topology map in VMD visualization program as explained in section 4.2.5 of the latest Multiwfn manual. However, I keep on getting this error on the VMD console :

vmd > aim
ERROR) Could not read file CPs.pdb
Unable to load file 'CPs.pdb' using file type 'pdb'.
vmd >

Could you please direct me as to how to successfully render high quality AIM topology map using the VMD visualization software in conjunction with Multiwfn?

Thanks in advance for your help

Assume that you want to use Mulliken method to calculate the composition, create the orbana_1_3.in with below content:

COCl3.fch
8
1
1
2
3

Then run: Multiwfn < orbana_1_3.in > output.txt. The orbital composition of orbitals 1, 2,3 evaluated by Mulliken method will be able to be found from the output.txt.

Best,

Tian

I wanted to save detail compositions of orbitals 1 to 3  for COCl3.fch as described in section 5.2 of the latest Multiwfn manual.
Even though I followed the instructions as detailed in the manual, I keep on getting this error on my windows command prompt: "The system cannot find the file specified".

Can you please give me a step by step description of how to do this and how do I create the "orbana_1_3.in "  inputstream file to carry out this analysis?

Thanks in anticipation of your assistance