------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004326779937511 # Functions: 7 PQN / Exponent / Coefficient 1 0.457321243663E+01 0.420909369375E+00 1 0.469862291315E+00 0.309370884702E+00 1 0.255260714253E+03 0.661763696215E-01 1 0.353502212690E+02 0.186214003211E+00 1 0.276905093797E+04 0.135026287276E-01 1 0.970248158868E+04 0.359034100123E-02 1 0.542085391881E+05 0.236403160594E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ASTAT 2P Z=85 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 5 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.11150985E+06 0.16801893E+05 0.38200619E+04 0.10339817E+04 0.16142433E-01 0.11385331E+00 0.42543960E+00 0.57386607E+00 Function: 2 1 2 3 0.15318007E+04 0.17905365E+03 0.80500178E+02 -0.11716910E+00 0.67645677E+00 0.39484109E+00 Function: 3 1 2 0.15896249E+03 0.27694643E+02 0.30091291E+00 -0.11509400E+01 Function: 4 1 2 0.34006369E+02 0.62264087E+01 -0.34033245E+00 0.11727098E+01 Function: 5 1 2 0.74374289E+01 0.12958248E+01 -0.35210858E+00 0.11705381E+01 Function: 6 1 2 0.19576118E+00 0.40628793E-01 0.91317862E+00 0.12558731E+00 >>>Symmetry p Function: 7 1 2 3 4 0.55420172E+04 0.13135815E+04 0.41779492E+03 0.14926801E+03 0.22599261E-01 0.15590251E+00 0.48175833E+00 0.49266028E+00 Function: 8 1 2 0.65774222E+02 0.27469285E+02 0.48791939E+00 0.56767569E+00 Function: 9 1 2 0.12934852E+02 0.56955212E+01 0.52914870E+00 0.52058518E+00 Function: 10 1 2 0.23151404E+01 0.97812233E+00 0.59057693E+00 0.46311976E+00 Function: 11 1 2 0.28960451E+00 0.91457223E-01 0.59089822E+00 0.50132631E+00 >>>Symmetry d Function: 12 1 2 3 4 0.80253777E+03 0.23949063E+03 0.88775928E+02 0.34408878E+02 0.31275086E-01 0.19492473E+00 0.51382308E+00 0.44462737E+00 Function: 13 1 2 0.20309617E+02 0.72293591E+01 -0.46794983E+00 -0.63386291E+00 Function: 14 1 2 0.27421248E+01 0.91790501E+00 0.49990664E+00 0.61436365E+00 >>>Symmetry f Function: 15 1 2 3 0.67854837E+02 0.20752592E+02 0.65936285E+01 0.16666608E+00 0.53572726E+00 0.54499217E+00 ** HF RESULTS ** Electronic Energy : -0.212488932500298280D+05 Total Potential Energy: -0.425001404866314400D+05 Kinetic Energy : 0.212512472366016080D+05 One Electron Potential: 0.594555315439062480D+03 Virial : -0.199988923066276680D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.31486010E+04 -0.54172140E+03 -0.13379404E+03 -0.32287494E+02 -0.63672112E+0 LCAO coefficients -0.98611452E+00 0.36268992E+00 -0.17621250E+00 -0.89841090E-01 0.42152228E-0 -0.43329395E-01 -0.10450661E+01 0.61754523E+00 0.33819330E+00 -0.15643133E+0 -0.14901562E-01 0.14366022E-01 0.11095400E+01 0.81968123E+00 -0.42840031E+0 -0.58910082E-02 0.13283052E-02 -0.83414693E-01 0.11622687E+01 -0.80071896E+0 0.23626436E-02 -0.40250946E-03 0.15201549E-01 0.61999529E-01 0.11501792E+0 -0.67056081E-03 0.10714324E-03 -0.37924685E-02 -0.86465550E-02 0.48255826E-0 >>>Symmetry p Orbital Energies -0.52200018E+03 -0.12425146E+03 -0.27957106E+02 -0.47548163E+01 -0.37308107E+0 LCAO coefficients 0.97434735E+00 -0.56184760E+00 -0.29294197E+00 0.12953892E+00 0.39771824E-0 0.55136217E-01 0.10957545E+01 0.87973802E+00 -0.42975632E+00 -0.13425298E+0 -0.11565076E-01 0.53432079E-01 -0.12315293E+01 0.88796732E+00 0.29645436E+0 0.34962813E-02 -0.76050063E-02 -0.33970528E-01 -0.12128526E+01 -0.55295274E+0 -0.80483235E-03 0.15409258E-02 0.36374291E-02 -0.18041975E-01 0.10935985E+0 >>>Symmetry d Orbital Energies -0.10667703E+03 -0.19958373E+02 -0.19799880E+01 LCAO coefficients -0.97791921E+00 -0.52100370E+00 0.19378668E+00 0.48667588E-01 -0.10868143E+01 0.51226984E+00 0.52753358E-02 0.56883802E-01 0.10793356E+01 >>>Symmetry f Orbital Energies -0.87841718E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.269441164E-01-0.227225807E-01 0.380333229E-01-0.127184500E-01 0.481689775E-01 0.498955894E-01-0.569351124E-02 0.224315689E-01 0.586615982E-01 0.483457284E-01 0.239812333E-02-0.881740142E-02-0.270715846E-01-0.490998575E-01 0.469935021E-01 -0.730552176E-03 0.207028433E-02 0.904371900E-02 0.112913863E-01-0.444884099E-01 0.351834219E-01 0.966309872E-01-0.124201008E+00 0.153696514E+00 0.627288434E-01 -0.203334848E+00 0.168097187E+00-0.222786901E-01 0.769508336E-01-0.165485492E+00 0.121908188E+00 0.440367451E-02-0.154943027E-01 0.352601978E-01-0.680723895E-01 0.703745795E-01 0.148861660E+00 0.145391145E+00 0.170112259E+00 0.410271404E-01 0.115610751E+00 0.137438704E+00 0.164705882E+00