diff --git a/psi4/src/psi4/libmints/oeprop.cc b/psi4/src/psi4/libmints/oeprop.cc index 670b4d2fb1..ba2466775d 100644 --- a/psi4/src/psi4/libmints/oeprop.cc +++ b/psi4/src/psi4/libmints/oeprop.cc @@ -2027,6 +2027,17 @@ std::tuple PopulationAna if (!is_converged) throw ConvergenceError("MBIS", max_iter, conv, delta_rho_max_0, __FILE__, __LINE__); + // Final population and width + if (print_output && debug >= 1) { + for (int atom = 0; atom < num_atoms; atom++) { + for (int m = 0; m < mA[atom]; m++) { + outfile->Printf(" FINAL ATOM %d, SHELL %d, POP %8.5f, WIDTH %8.5f\n", atom + 1, m + 1, Nai[atom][m], + Sai[atom][m]); + } + } + outfile->Printf("\n"); + } + // => Post-Processing <= // // Atomic density, as defined in Equation 5 of Verstraelen et al.