------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.009382562232634 # Functions: 5 PQN / Exponent / Coefficient 1 0.277799657992E+01 0.507053494416E+00 1 0.234238179440E+00 0.269316613444E+00 1 0.355329010713E+02 0.182351688078E+00 1 0.541765502309E+03 0.363567177024E-01 1 0.292393327269E+04 0.492148614584E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** KRYPTON [Ar]3D(10)4S(2)4P(6) 1S Z=36 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.18886486E+05 0.28480704E+04 0.64689156E+03 0.17468528E+03 0.17117471E-01 0.12005158E+00 0.43727443E+00 0.55789741E+00 Function: 2 1 2 3 0.26274103E+03 0.29269884E+02 0.12477095E+02 -0.11018667E+00 0.65511871E+00 0.41597578E+00 Function: 3 1 2 0.25077057E+02 0.29988600E+01 0.23049458E+00 -0.10914007E+01 Function: 4 1 2 0.36625746E+00 0.12755351E+00 0.79563211E+00 0.23807435E+00 >>>Symmetry p Function: 5 1 2 3 4 0.80468019E+03 0.18883127E+03 0.58680803E+02 0.20062803E+02 0.27720451E-01 0.18084988E+00 0.50841656E+00 0.45183998E+00 Function: 6 1 2 0.79663791E+01 0.26828012E+01 0.47546067E+00 0.60702407E+00 Function: 7 1 2 0.18192918E+00 0.60766816E+00 0.58243080E+00 0.51782807E+00 >>>Symmetry d Function: 8 1 2 3 0.37322512E+02 0.98433112E+01 0.27291586E+01 0.14824020E+00 0.51238903E+00 0.57260450E+00 ** HF RESULTS ** Electronic Energy : -0.274841149025409360D+04 Total Potential Energy: -0.549696066217079520D+04 Kinetic Energy : 0.274854917191670120D+04 One Electron Potential: 0.182678092791573640D+03 Virial : -0.199994990751338400D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.51943212E+03 -0.69808372E+02 -0.10750594E+02 -0.11329135E+01 LCAO coefficients 0.98902504E+00 -0.34189989E+00 0.14052186E+00 0.49805020E-01 0.35219530E-01 0.10407770E+01 -0.48413437E+00 -0.11059766E+00 0.91729056E-02 -0.16087153E-01 -0.10691922E+01 -0.61591489E+00 0.21164958E-02 -0.12755449E-02 0.54602463E-01 -0.11330559E+01 >>>Symmetry p Orbital Energies -0.62943377E+02 -0.82544157E+01 -0.51225886E+00 LCAO coefficients -0.98704305E+00 0.44209529E+00 0.11885196E+00 -0.32832478E-01 -0.10725019E+01 -0.36927524E+00 0.36193298E-02 -0.30285764E-01 0.10475333E+01 >>>Symmetry d Orbital Energies -0.36452511E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.620718333E-01-0.438387044E-01 0.739486225E-01-0.184831227E-01 0.632590394E-01 0.846036689E-01-0.513662858E-02 0.108472651E-01 0.710583803E-01 0.714890697E-01 0.197304669E+00-0.161876691E+00 0.214617101E+00 0.358465867E-01-0.118155136E+00 0.183042727E+00 0.277777778E+00