Parameters for the Proton Affinity (PA) SCC-DFTB 3rd Order parameterization See: Yang et al, J. Chem. Theor. Comput. (2008), vol.4, pp. 2067 &dftb_3rd_order Gaussian_d0=-0.06d0, Gaussian_g0=17.9d0, Gaussian_q0=0.86d0, Hubbard_deriv(1) = -0.23d0, Hubbard_deriv(6) = -0.22d0, Hubbard_deriv(8) = -0.20d0, Hubbard_deriv(15) = -0.07d0, debug_print=.false., /