------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004658325040198 # Functions: 3 PQN / Exponent / Coefficient 1 0.954374750854E+00 0.828487153815E+00 1 0.182218394930E+03 0.229002856433E-01 1 0.320674536956E+02 0.148612560541E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NEON 1S(2)2S(2)2P(6) 1S Z=10 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 2 1 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.45695285E+03 0.68365430E+02 0.14619760E+02 0.66909844E-01 0.38934909E+00 0.67051844E+00 Function: 2 1 2 3 0.19327190E+02 0.14418200E+01 0.44408000E+00 -0.80249684E-01 0.59529765E+00 0.48486809E+00 >>>Symmetry p Function: 3 1 2 3 0.13352520E+02 0.27794700E+01 0.60097000E+00 0.12884033E+00 0.48044124E+00 0.61167158E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.127718790904992140D+03 Total Potential Energy: -0.255398048772472520D+03 Kinetic Energy : 0.127679257867480360D+03 One Electron Potential: 0.309612327723479720D+02 Virial : -0.200030962772005480D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.32492385E+02 -0.18932016E+01 LCAO coefficients -0.99157481E+00 -0.24883713E+00 -0.37330903E-01 0.10216393E+01 >>>Symmetry p Orbital Energies -0.78888988E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.209028105E+00-0.868821662E-01 0.209028105E+00 0.600000000E+00