------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000374794959429 # Functions: 5 PQN / Exponent / Coefficient 1 0.694111796576E+01 0.378530044067E+00 1 0.365552736285E+00 0.533867111479E+00 1 0.109272225958E+03 0.660833543593E-01 1 0.407346696568E+03 0.202680540628E-01 1 0.238410182916E+04 0.125143603162E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** POTASSIUM [Ar]4S(1) 2S Z=19 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.50245443E+04 0.75773540E+03 0.17112655E+03 0.45797856E+02 0.17858450E-01 0.12483930E+00 0.44705764E+00 0.54567260E+00 Function: 2 1 2 3 0.68692639E+02 0.71595598E+01 0.29145018E+01 -0.10077397E+00 0.60704144E+00 0.46269008E+00 Function: 3 1 2 0.52752440E+01 0.49757868E+00 0.20251781E+00 -0.10681384E+01 Function: 4 1 2 0.27509293E-01 0.55622617E-02 0.94238737E+00 0.85738172E-01 >>>Symmetry p Function: 5 1 2 3 4 0.18222352E+03 0.42087471E+02 0.12592802E+02 0.40732453E+01 0.31168365E-01 0.19249234E+00 0.50736405E+00 0.45421490E+00 Function: 6 1 2 0.12067586E+01 0.35146919E+00 0.48025678E+00 0.62243590E+00 ** HF RESULTS ** Electronic Energy : -0.598473479243483360D+03 Total Potential Energy: -0.119681698721266780D+04 Kinetic Energy : 0.598343507969184400D+03 One Electron Potential: 0.748207615174161440D+02 Virial : -0.200021721849166520D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.13330934E+03 -0.14463238E+02 -0.17226431E+01 -0.14381787E+00 LCAO coefficients 0.99124041E+00 -0.31201832E+00 0.10545468E+00 0.23989479E-01 0.30402525E-01 0.10349068E+01 -0.36478437E+00 -0.54634764E-01 0.64766439E-02 -0.14570403E-01 -0.10426653E+01 -0.36420339E+00 0.10152797E-02 -0.99983176E-03 0.40076525E-01 -0.10473791E+01 >>>Symmetry p Orbital Energies -0.11493002E+02 -0.93395445E+00 LCAO coefficients -0.99259655E+00 -0.32319644E+00 -0.24818548E-01 0.10435937E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.114875938E+00-0.698730979E-01 0.127001738E+00-0.217592235E-01 0.790347300E-01 0.121444962E+00-0.147756425E-02 0.273442083E-02 0.313608942E-01 0.579062758E-01 0.344117005E+00-0.197463772E+00 0.344117005E+00