----------------------------------------------------------------------- Hydrogen 1S(1), 2S CHARGE = 1.000000 SYMMETRY SPECIES S NUMBER OF BASIS FUNCTIONS 6 NUMBER OF CLOSED SHELLS 0 NUMBER OF OPEN SHELLS 1 OPEN SHELL OCCUPATION NUMBER 1 OPEN-SHELL ENERGY COEFFICIENTS J( 0, 0, 0) = 0.00000000 K( 0, 0, 0) = -1.00000000 *** FINAL SCF RESULTS *** E = -0.499945570 T = 0.499945570 V = -0.999891140 V/T = -2.000000002 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S BASIS/ORB.ENERGY -0.4999456 1S 8.2921890d+01 0.0019976 1S 1.2452437d+01 0.0152813 1S 2.8330562d+00 0.0753051 1S 8.0001038d-01 0.2563238 1S 2.5859469d-01 0.4976257 1S 8.9968966d-02 0.2967694 *** Overlap Matrix *** S 1 2 3 4 5 6 1 1.000 2 0.553 1.000 3 0.214 0.685 1.000 4 0.086 0.329 0.754 1.000 5 0.037 0.150 0.412 0.797 1.000 6 0.017 0.069 0.203 0.468 0.819 1.000 ----------------------------------------------------------------------- HELIUM 1S(2), 1S CHARGE = 2.000000 SYMMETRY SPECIES S NUMBER OF BASIS FUNCTIONS 6 NUMBER OF CLOSED SHELLS 1 NUMBER OF OPEN SHELLS 0 OPEN SHELL OCCUPATION NUMBER 0 *** FINAL SCF RESULTS *** E = -2.861153345 T = 2.861153330 V = -5.722306675 V/T = -2.000000005 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S BASIS/ORB.ENERGY -0.9176246 1S 2.3406425d+02 0.0025863 1S 3.5174075d+01 0.0195239 1S 7.9911108d+00 0.0909819 1S 2.2124201d+00 0.2720060 1S 6.6706872d-01 0.4780219 1S 2.0894727d-01 0.3078468 *** Overlap Matrix *** S 1 2 3 4 5 6 1 1.000 2 0.553 1.000 3 0.214 0.685 1.000 4 0.085 0.324 0.748 1.000 5 0.035 0.141 0.389 0.775 1.000 6 0.015 0.060 0.177 0.421 0.787 1.000 -----------------------------------------------------------------------