VECTORS

The eigenvalues, in eV, and eigenvectors are to be printed. In UHF calculations both alpha and beta eigenvectors are printed; if ALLVEC is specified, in all cases the full set, occupied and virtual, are output. By default, the nine highest occupied and the seven lowest unoccupied levels are printed. The eigenvectors are normalized to unity: that is, the sum of the squares of the coefficients is exactly one. If DEBUG is specified, then the eigenvectors on every iteration of every SCF calculation will be printed. This is useful in a learning context, but would normally be undesirable.

A set of n eigenvectors around the HOMO-LUMO gap can be printed by using VECTORS=(n).  To print the n highest occupied and m lowest unoccupied M.O.s, use VECTORS=(n,m).

If MOZYME is used, then the localized molecular orbitals will be printed.  If the eigenvectors are wanted, then EIGEN must also be present.