------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.006009726831417 # Functions: 5 PQN / Exponent / Coefficient 1 0.151913780115E+01 0.735856798874E+00 1 0.260693685435E+02 0.211546208703E+00 1 0.227478814201E+03 0.257219649491E-01 1 0.703050516077E+03 0.238696132699E-01 1 0.342845362649E+04 0.300541420401E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SELENIUM [Ar]3D104S(2)4P(4) 3P Z=34 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 1 Vector Coupling Coefficients: kpp0= -.16666667E+00 kpp2= -.16666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.57513215E+04 0.87025721E+03 0.19072949E+03 0.62493402E-01 0.37236831E+00 0.68557993E+00 Function: 2 1 2 3 0.25501640E+03 0.55576540E+02 0.17356612E+02 -0.11190763E+00 0.90999358E-01 0.96366817E+00 Function: 3 1 2 3 0.18445676E+02 0.63287587E+01 0.20967576E+01 -0.29179251E+00 0.28462118E+00 0.89730519E+00 Function: 4 1 2 0.18726333E+01 0.41747364E+00 -0.56776388E+00 0.12941266E+01 Function: 5 1 0.13709069E+00 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.25501640E+03 0.55576540E+02 0.17356612E+02 0.14614881E+00 0.58137139E+00 0.43745975E+00 Function: 7 1 2 3 0.18445676E+02 0.63287587E+01 0.20967576E+01 0.24421410E-01 0.48336483E+00 0.58790380E+00 Function: 8 1 2 0.18726333E+01 0.41747364E+00 0.28255485E-01 0.98490596E+00 Function: 9 1 0.13709069E+00 0.10000000E+01 >>>Symmetry d Function: 10 1 2 3 0.30627464E+02 0.79712764E+01 0.21348097E+01 0.15198580E+00 0.51164029E+00 0.57869359E+00 ** HF RESULTS ** Electronic Energy : -0.238847158775541280E+04 Total Potential Energy: -0.477873292966014080E+04 Kinetic Energy : 0.239026134190472840E+04 One Electron Potential: 0.168281243484146100E+03 Virial : -0.199925123076797560E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.45795780E+03 -.60374178E+02 -.88660765E+01 -.81707049E+00 LCAO Coefficients .98347138E+00 .32975815E+00 -.13010962E+00 .37451968E-01 .56380764E-01 -.10173781E+01 .47745804E+00 -.13657043E+00 -.13638543E-01 -.48779847E-01 -.10764228E+01 .38948190E+00 .63372620E-02 .14216407E-01 -.32929355E-01 -.46132472E+00 -.28602753E-02 -.70592419E-02 .75098728E-02 -.63929262E+00 >>>Symmetry p Orbital Energies -.53876678E+02 -.65686515E+01 -.38860077E+00 LCAO Coefficients -.98273986E+00 -.43123408E+00 .10391951E+00 -.45712682E-01 .10621530E+01 -.32462245E+00 .12868957E-01 .31444459E-01 .52013416E+00 -.57134626E-02 -.43363486E-02 .61016664E+00 >>>Symmetry d Orbital Energies -.25385617E+01 LCAO Coefficients .10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.643698562E-01-0.408560650E-01 0.755796803E-01 0.147224890E-01-0.609740962E-01 0.772322109E-01-0.243835397E-03 0.390291394E-02-0.170601916E-01 0.125968888E-01 -0.353655465E-02 0.115193845E-01-0.301992168E-01 0.346536129E-01 0.240476153E-01 0.204518820E+00-0.153742112E+00 0.211855043E+00 0.346869429E-02-0.281485634E-01 0.320318926E-01 0.175612858E-01-0.481390174E-01 0.746008688E-01 0.438094712E-01 0.294117647E+00