O [He]2s(2)2p(4) 12s9/9p Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 8.0 Atomic Mass = 16.0 Parameter Alpha = 5.863144E+08 Speed of Light = 137.0359895 S+ P- P+ Number of Closed Shells 2 0 0 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 2 0.53333333 0.0 1.0 3.0 3 0.06666667 0.0 0.0 4.0 ENERGIES Total Energy = -7.482441651567646E+01 Mass Energy = -7.482438970406620E+01 Kinetic Energy = 1.497604564602902E+02 Potential Energy = -1.497604832719005E+02 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ 4.2791719132E+04 o 6.2210163722E+03 o 1.3901307858E+03 o 3.8826738720E+02 o o o 1.2508581398E+02 o o o 4.4522622275E+01 o o o 1.6996897496E+01 o o o 6.8220026706E+00 o o o 2.6798956233E+00 o o o 1.0413115158E+00 o o o 3.9371697221E-01 o o o 1.4311993831E-01 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 4.2791719132E+04 1.0000000000E+00 1.0000000000E+00 2 6.2210163722E+03 1.0000000000E+00 1.0000000000E+00 3 1.3901307858E+03 1.0000000000E+00 1.0000000000E+00 4 3.8826738720E+02 1.0000000000E+00 1.0000000000E+00 5 1.2508581398E+02 1.0000000000E+00 1.0000000000E+00 6 4.4522622275E+01 1.0000000000E+00 1.0000000000E+00 7 1.6996897496E+01 1.0000000000E+00 1.0000000000E+00 8 6.8220026706E+00 1.0000000000E+00 1.0000000000E+00 9 2.6798956233E+00 1.0000000000E+00 1.0000000000E+00 10 1.0413115158E+00 1.0000000000E+00 1.0000000000E+00 11 3.9371697221E-01 1.0000000000E+00 1.0000000000E+00 12 1.4311993831E-01 1.0000000000E+00 1.0000000000E+00 P- 1 3.8826738720E+02 1.0000000000E+00 1.0000000000E+00 2 1.2508581398E+02 1.0000000000E+00 1.0000000000E+00 3 4.4522622275E+01 1.0000000000E+00 1.0000000000E+00 4 1.6996897496E+01 1.0000000000E+00 1.0000000000E+00 5 6.8220026706E+00 1.0000000000E+00 1.0000000000E+00 6 2.6798956233E+00 1.0000000000E+00 1.0000000000E+00 7 1.0413115158E+00 1.0000000000E+00 1.0000000000E+00 8 3.9371697221E-01 1.0000000000E+00 1.0000000000E+00 9 1.4311993831E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 3.8826738720E+02 1.0000000000E+00 1.0000000000E+00 2 1.2508581398E+02 1.0000000000E+00 1.0000000000E+00 3 4.4522622275E+01 1.0000000000E+00 1.0000000000E+00 4 1.6996897496E+01 1.0000000000E+00 1.0000000000E+00 5 6.8220026706E+00 1.0000000000E+00 1.0000000000E+00 6 2.6798956233E+00 1.0000000000E+00 1.0000000000E+00 7 1.0413115158E+00 1.0000000000E+00 1.0000000000E+00 8 3.9371697221E-01 1.0000000000E+00 1.0000000000E+00 9 1.4311993831E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ -2.0698101E+01 -1.2521836E+00 ------------ ------------ *** Large-Component *** 1 1.5555406E-04 -3.5375946E-05 2 1.1915044E-03 -2.7184488E-04 3 6.2369620E-03 -1.4225799E-03 4 2.5772372E-02 -5.9704507E-03 5 8.6510722E-02 -2.0531967E-02 6 2.2511541E-01 -5.8159632E-02 7 3.9889297E-01 -1.2340306E-01 8 3.4186680E-01 -1.7103081E-01 9 6.8743443E-02 1.6474018E-02 10 -1.2580491E-03 4.5070422E-01 11 1.6279770E-03 5.4536242E-01 12 -2.2624484E-04 1.1914582E-01 *** Small-Component *** 13 1.8834887E-04 -4.2801306E-05 14 5.7847228E-04 -1.3188742E-04 15 1.4527116E-03 -3.3110302E-04 16 3.1933895E-03 -7.3928997E-04 17 6.1024370E-03 -1.4474044E-03 18 9.4874946E-03 -2.4497881E-03 19 1.0394065E-02 -3.2138676E-03 20 5.6453969E-03 -2.8229562E-03 21 7.1154843E-04 1.7022607E-04 22 -8.1132737E-06 2.9065373E-03 23 6.4551496E-06 2.1626268E-03 24 -5.4020797E-07 2.8486369E-04 2P- -6.1664309E-01 ------------ *** Large-Component *** 1 2.5928193E-04 2 1.1932746E-03 3 6.4414106E-03 4 2.4125646E-02 5 8.2525021E-02 6 2.2092344E-01 7 3.7389417E-01 8 3.8371944E-01 9 1.7068464E-01 *** Small-Component *** 10 3.8405943E-05 11 1.0750859E-04 12 3.4782955E-04 13 8.0971663E-04 14 1.7565722E-03 15 2.9495083E-03 16 3.1121318E-03 17 1.9641564E-03 18 5.2658918E-04 2P+ -6.1520532E-01 ------------ *** Large-Component *** 1 2.3655723E-04 2 1.1706648E-03 3 6.3610651E-03 4 2.3992233E-02 5 8.2229064E-02 6 2.2048721E-01 7 3.7362571E-01 8 3.8401722E-01 9 1.7148943E-01 *** Small-Component *** 10 3.7772433E-05 11 1.0652289E-04 12 3.4579405E-04 13 8.0651730E-04 14 1.7518556E-03 15 2.9446522E-03 16 3.1105881E-03 17 1.9659170E-03 18 5.2931316E-04 RADIAL MOMENTS Sym Orb S+ 1 1.18919E+02 7.65466E+00 1.98372E-01 5.30434E-02 1.79161E-02 7.34349E-03 2 6.64637E+00 1.26878E+00 1.13963E+00 1.57545E+00 2.57794E+00 4.93438E+00 P- 1 1.81751E+00 1.10891E+00 1.23742E+00 1.99432E+00 4.01604E+00 9.75733E+00 P+ 1 1.80923E+00 1.10710E+00 1.23914E+00 1.99969E+00 4.03182E+00 9.80675E+00