Sections X

X stands here for the label of a subspecies of the point group symmetry, for instance A1. Depending on the point group symmetry, there may be many such sections, each corresponding to one of the subspecies. All such sections have an identical structure.

nmo_A

The number of MOs with spin-A, for which the coefficient vectors are calculated. During the SCF this may be severely reduced, at the end it is usually the complete basis in the pertaining symmetry representation.

nmo_B

Similar for spin b. This variable is not present in a restricted calculation.

SFO

The definition of the SFOs in the representation, consisting of expansion coefficients in terms of the primitive atomic STO basis functions

frocf

The occupation numbers of the SFOs in this representation

npart

A list of indices of the bas functions that are used in this symmetry representation

froc_A

The occupation numbers of the MOs in the representation, for spin-A

froc_B

Similar for spin-B, if a spin-unrestricted calculation is performed

smx

Overlap matrix between core functions and SFOs

frocor

SFO occupation numbers

Orth-Bas

The orthogonalized fragment orbitals in the BAS representation.

Low-Bas

The Lowdin orbitals in the BAS representation: the matrix to transform the MOs from Lowdin representation (orthonormalized SFOs) to the BAS representation

Eigen_Bas_A

mo expansion coefficients in the bas representation for all nmo_A orbitals. The coefficients run over all bas functions indicated by npart

Eigen_Bas_B

Similar for spin-B, if present

eps_A

The orbital energies for the nmo_A orbitals of spin-A
When they result from a ZORA relativistic calculations, the non-scaled values are stored on file. (The scaled energies are printed in standard output.

eps_B

Similar for spin-B, if present

Eig-CoreSFO_A

MOs expressed in SFOs, for spin-A MOs

Eig-CoreSFO_B

Similar for spin-B