ESR Properties

In an ESR calculation only (keywords ESR, QTENS):

When the G-tensor is computed (spin-orbit coupling, spin-unrestricted and collinear or spin-restricted and one unpaired electron)

• The eigenvectors of the G-tensor and the isotropic value
• The eigenvalues of the G-tensor.
• The effective spin used.

When the G-tensor is computed in a spin-orbit calculation, which is spin-restricted and one unpaired electron, then also:

• The MO of the unpaired electron, in BAS representation and in Lowdin representation.

Then the A-tensor and Q-tensor parts (Q-tensor if the QTENS keyword has been specified in input). For each atom:

• The isotope characteristics (nuclear spin, g-value and quadrupole moment)
• The position of the nucleus in the molecule (Cartesian coordinates)
• The eigenvectors of the A-tensor (Nuclear Magnetic Dipole Hyperfine interaction)
• The eigenvalue (if the g-value of the nucleus is non-zero, the eigenvalues have been
  multiplied by the g-value) and the isotropic value.
• The eigenvectors and eigenvalues of the Q-tensor.
  The eigenvalues have been multiplied by the quadrupole moment if non-zero.