------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003299198497593 # Functions: 4 PQN / Exponent / Coefficient 1 0.108854352851E+01 0.825554838994E+00 1 0.242558589286E+02 0.112378067204E+00 1 0.933932018858E+02 0.577146198741E-01 1 0.529038388855E+03 0.435247392718E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SODIUM [Ne]3S(1) 2S Z=11 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 3 1 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.15609427E+04 0.23576527E+03 0.53197359E+02 0.14182911E+02 0.19265319E-01 0.13304625E+00 0.45982758E+00 0.52701638E+00 Function: 2 1 2 3 0.21349059E+02 0.19693557E+01 0.65002422E+00 -0.86030021E-01 0.56022619E+00 0.51901891E+00 Function: 3 1 2 0.44624557E-01 0.21316045E-01 0.71843443E+00 0.30202528E+00 >>>Symmetry p Function: 4 1 2 3 0.18188961E+02 0.38545696E+01 0.88605705E+00 0.12293627E+00 0.47778848E+00 0.60732157E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.161420017753546540D+03 Total Potential Energy: -0.322836619046367400D+03 Kinetic Energy : 0.161416601292820820D+03 One Electron Potential: 0.353609456496609280D+02 Virial : -0.200002116548544840D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.40405876E+02 -0.27750627E+01 -0.17643434E+00 LCAO coefficients 0.99430076E+00 0.26466377E+00 0.39996483E-01 0.23370840E-01 -0.10269452E+01 -0.26165879E+00 -0.27260485E-02 -0.75686074E-02 0.10303111E+01 >>>Symmetry p Orbital Energies -0.14579870E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.192632868E+00-0.922873645E-01 0.198071863E+00 0.577845857E-02-0.462131405E-01 0.965154845E-01 0.545454545E+00