Sections Ftyp n?

n stands for the n-th fragment type. The ? stands for one of the symmetry representations (of the point group symmetry used in the fragment calculation)

froc

MO occupation numbers for the MOs in this subspecies

eps

Orbital energies
When they result from a ZORA calculation, the non-scaled values are stored on file (the scaled values are printed in the standard output file).

eigvf

Fragment MO eigenvectors, expressed in all the primitive atomic orbitals of the fragment.

nsos 1

Total number of MOs in this subspecies: size of variational problem

nbas 1

Number of primitive atomic basis functions that participate in this subspecies

npart 1

Indices that give for each of the nbas functions, the number of the basis function in the list of all basis functions

FO 1

The fragment MOs (nbas*nsos coefficients)

nocc 1

Number of non-empty orbitals