Information about the true (possibly input-specified) symmetry of the equilibrium geometry (in a frequencies calculation). The displaced geometries may loose symmetry. Therefore, the program uses NOSYM symmetry, internally, for a frequencies calculation. The 'true' symmetry of the system is used for analysis purposes.
nr of operators
Number of symmetry operators used
operators
(3,3) matrices of the operators
nr of symmetries
Number of subspecies
symmetry labels
Names of the subspecies
atom indices
List of indices to map the symmetry-ordered atoms (loop over symmetry sets, loop over atoms in each set) to the 'normal' list of all atoms
nr of atomsets
Number of sets of symmetry equivalent atoms
atom mappings
Integer array that provides mapping (back and forth) between the atom list in the input file and the internally used list, which is atom type driven
atomset indices
The number of atoms in each of the sets of symmetry equivalent atoms
nr of displacements_X
(X must be one of the symmetry representations.) The number of symmetry-combined atomic displacements that transform as X
degeneracy_X
Degeneracy of X
displace_X
The actual displacement direction vectors (3,natoms,N). N is the number of symmetry displacements for X.
nr of rigids_X
The number of rigid motion direction vectors that transform as symmetry representation X
displ_InputOrder_X
The displacement vectors, but now expressed in the atomic coordinates using the ordering of atoms in the input file
NormalModes_X
Harmonic frequency normal modes in representation X
Frequencies_X
The harmonic frequency values
IR intensities_X
The infrared intensities
