The most important output for rirpaare the Hartree-Fock (HXX) energy and theRIRPA correlation energy which are written to the standard output.
The optimal scaling parameter for the quadrature grid is printed together witha sensitivity parameter. The sensitivity parameter provides a numerical estimatefor the error in the numerical integration used to evaluate EC RIRPA. Experiencedemonstrates that the sensitivity parameter correlates well with the condition numberof the matrix Q. Small gap systems have large condition numbers and therefore requirelarge grids. An estimate of the number of eigenvalues smaller than 0.05 H is given andif necessary, a warning to increase the grid size is printed to standard output.
The molecular dipole and quadrupole moments are written to the standard outputwhenever a gradient calculation is carried out.
Rotational constants are provided in the rirpaoutput below the coodinates section.
Enabling the option rpaprofwill output additional timings information.