------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.007238615225247 # Functions: 3 PQN / Exponent / Coefficient 1 0.385577697937E+02 0.135792238457E+00 1 0.114867485441E+01 0.842849912455E+00 1 0.218265098127E+03 0.213578489878E-01 Fitting Quadratic Error: 0.002113766040392 # Functions: 4 PQN / Exponent / Coefficient 1 0.729274624428E+00 0.643306145877E+00 1 0.328641619035E+01 0.216446716911E+00 1 0.453809180287E+02 0.124173844813E+00 1 0.256178500247E+03 0.160732924000E-01 Fitting Quadratic Error: 0.000131755354243 # Functions: 5 PQN / Exponent / Coefficient 1 0.160493494986E+01 0.517150027897E+00 1 0.348013353952E+00 0.315762245015E+00 1 0.218041545764E+02 0.814355945185E-01 1 0.334765106869E+03 0.947132675141E-02 1 0.673712913486E+02 0.761808058134E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SODIUM [Ne]3S(1) 2S Z=11 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kss0= -.10000000E+01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.54761300E+03 0.82067800E+02 0.17691700E+02 0.67491118E-01 0.39350511E+00 0.66560518E+00 Function: 2 1 2 3 0.17540700E+02 0.37939800E+01 0.90644100E+00 -0.11193703E+00 0.25465407E+00 0.84441722E+00 Function: 3 1 2 0.50182400E+00 0.60945800E-01 -0.21966050E+00 0.10891225E+01 Function: 4 1 0.24434900E-01 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.17540700E+02 0.37939800E+01 0.90644100E+00 0.12823301E+00 0.47153303E+00 0.60427304E+00 Function: 6 1 2 0.50182400E+00 0.60945800E-01 0.90664880E-02 0.99720178E+00 Function: 7 1 0.24434900E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.160854041000543240E+03 Total Potential Energy: -0.321119606250336120E+03 Kinetic Energy : 0.160265565249792900E+03 One Electron Potential: 0.351714090629631720E+02 Virial : -0.200367187892067240E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.40217947E+02 -.27711783E+01 -.18046536E+00 LCAO Coefficients -.99047332E+00 -.26871568E+00 .38547589E-01 -.38818906E-01 .10227812E+01 -.19071651E+00 .59742784E-02 .48337012E-01 .51899088E+00 -.19182559E-02 -.25793545E-01 .52714131E+00 >>>Symmetry p Orbital Energies -.14882365E+01 LCAO Coefficients -.99171900E+00 -.70798907E-01 .35789650E-01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.191634266E+00-0.872960253E-01 0.193777199E+00-0.323758274E-02-0.103198005E-03 0.249178045E-01 0.690586345E-02-0.278450774E-01 0.492845539E-01 0.253832668E-01 0.536458136E+00 0.765955866E-01 0.273408282E-02-0.387199370E-01-0.276421969E-02 0.698672189E-03