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
