Hiroshi Kawabata Hi

Hope you doing well

Whenever you perform the Gaussian calculation, go to the population and check to perform NBO option, save the resultant file in NLMO, and run.

Thanks for the advice!

I'll give it a try, is it possible to have it output to an output file instead of to a chk file?

Yes, you can.

By adding "pop=NaturalOrbital " to route, I was able to output the orbital coefficients. 　I deeply appreciate your advice.

Is the order of the outputs different from the molecular orbital coefficients?

Hiroshi, its little change but the output file compiled along with molecular orbital and hybridizations.