------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000015451171364 # Functions: 3 PQN / Exponent / Coefficient 1 0.195430080385E+00 0.628856333021E+00 1 0.729606436340E+00 0.342888385786E+00 1 0.405240832979E+01 0.282552811935E-01 Fitting Quadratic Error: 0.000004266317829 # Functions: 4 PQN / Exponent / Coefficient 1 0.180415317676E+00 0.552693983040E+00 1 0.568638335954E+00 0.371220188043E+00 1 0.180645449769E+01 0.683212147271E-01 1 0.751357933444E+01 0.776058691918E-02 Fitting Quadratic Error: 0.000000376107467 # Functions: 5 PQN / Exponent / Coefficient 1 0.273345761093E+00 0.513461525321E+00 1 0.247005655540E+01 0.468156061783E-01 1 0.107765057749E+00 0.191640089264E+00 1 0.741478317975E+00 0.245382838593E+00 1 0.137433646222E+02 0.269994064033E-02 Fitting Quadratic Error: 0.000000121073904 # Functions: 6 PQN / Exponent / Coefficient 1 0.182170878048E+00 0.466048232333E+00 1 0.467431195995E+00 0.359299865265E+00 1 0.113773824519E+01 0.114252793919E+00 1 0.350503009650E+01 0.245771667716E-01 1 0.202483010583E+02 0.127978868985E-02 1 0.544039585836E-01 0.345421503773E-01 Fitting Quadratic Error: 0.000000064687112 # Functions: 7 PQN / Exponent / Coefficient 1 0.116930906400E+00 0.215645462461E+00 1 0.269061094890E+00 0.454200794354E+00 1 0.634940377740E+00 0.239802187252E+00 1 0.139778601274E+01 0.692773882742E-01 1 0.376594047590E+01 0.181373765309E-01 1 0.370912795587E+01 0.160964423883E-02 1 0.195514096600E+02 0.132714688898E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** HYDROGEN 1S(1) 2S Z=1 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 3 Vector Coupling Coefficients: kss0= -0.10000000E+01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.33865000E+02 0.50947900E+01 0.11587900E+01 0.25493815E-01 0.19037311E+00 0.85216149E+00 Function: 2 1 0.32584000E+00 0.10000000E+01 Function: 3 1 0.10274100E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.499809815273281920D+00 Total Potential Energy: -0.999600569004444800D+00 Kinetic Energy : 0.499790753731162960D+00 One Electron Potential: 0.999600569004444800D+00 Virial : -0.200003813904514280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.49980982E+00 LCAO coefficients -0.23803564E+00 -0.50371091E+00 -0.38356734E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.566609656E-01 0.239802297E+00 0.253724680E+00 0.182605392E+00 0.386414104E+00 0.147123902E+00 -------------------------------------------------------------------------------