INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
CONDITION NUMBER OF OVERLAP MATRIX IS: 4.29731159E+00
*** ERROR READING THE MO COEFFICIENTS AT 1 89
THE INPUT VALUES WERE 2 1
Does it means that i was wrong in defining NORB? I put the NORB from "NUMBER OF OCCUPIED ORBITALS" in output file of 6-31G run.
For NEXTRA keyword, it means that I have to set "6" for every C and N atoms, and "3" for every H atom, right?
I use spherical functions for both 6-31G and 6-31G(d,p) because of this statement : "Not using spherical functions for these sets can result in discrepancies in energies and/or poor SCF convergence" (Firefly manual, page 68). I think I misunderstand this because "these" word means for several basis sets being mentioned.