------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002599047343768 # Functions: 7 PQN / Exponent / Coefficient 1 0.212369754429E+01 0.463552177037E+00 1 0.263695766186E+00 0.184137082171E+00 1 0.158948442721E+03 0.841655743265E-01 1 0.199662872176E+02 0.246399799475E+00 1 0.173745870652E+04 0.165039105861E-01 1 0.591305635631E+04 0.489768303199E-02 1 0.325390842763E+05 0.343755428404E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TULI 2F Z=69 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.71579692E+05 0.10820970E+05 0.24686883E+04 0.67034275E+03 0.16610650E-01 0.11635862E+00 0.42926804E+00 0.56783105E+00 Function: 2 1 2 3 0.10012158E+04 0.11680083E+03 0.52553802E+02 -0.11607007E+00 0.66192136E+00 0.40900672E+00 Function: 3 1 2 0.10158628E+03 0.16834916E+02 0.28904715E+00 -0.11407833E+01 Function: 4 1 2 0.21232906E+02 0.34024439E+01 -0.31298407E+00 0.11459568E+01 Function: 5 1 2 0.40617790E+01 0.47477941E+00 -0.25686608E+00 0.10972947E+01 Function: 6 1 2 0.39896000E-01 0.12724000E-01 0.88566274E+00 0.13969115E+00 >>>Symmetry p Function: 7 1 2 3 4 0.35006886E+04 0.82823317E+03 0.26246308E+03 0.93048124E+02 0.23620702E-01 0.16120166E+00 0.48802930E+00 0.48319861E+00 Function: 8 1 2 0.40482671E+02 0.16424266E+02 0.49018545E+00 0.56891318E+00 Function: 9 1 2 0.71177314E+01 0.28547419E+01 0.56026064E+00 0.50040249E+00 Function: 10 1 2 0.89853083E+00 0.30944045E+00 0.53945549E+00 0.54134136E+00 >>>Symmetry d Function: 11 1 2 3 4 0.47538713E+03 0.14029507E+03 0.50875580E+02 0.19121252E+02 0.34232761E-01 0.20780209E+00 0.52632633E+00 0.42716626E+00 Function: 12 1 2 0.10252050E+02 0.32714191E+01 0.50806808E+00 0.61515772E+00 >>>Symmetry f Function: 13 1 2 3 4 0.46985106E+02 0.14380797E+02 0.47406912E+01 0.13688312E+01 0.87744212E-01 0.33618938E+00 0.52163831E+00 0.41881844E+00 ** HF RESULTS ** Electronic Energy : -0.129297699114121760D+05 Total Potential Energy: -0.258582596930725480D+05 Kinetic Energy : 0.129284897816603740D+05 One Electron Potential: 0.446331830618166000D+03 Virial : -0.200009901618622320D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.20399638E+04 -0.33470309E+03 -0.76313400E+02 -0.15435266E+02 -0.19884987E+0 LCAO coefficients -0.98689656E+00 0.35888325E+00 -0.17016955E+00 -0.81992150E-01 -0.30717148E-0 -0.41048485E-01 -0.10431836E+01 0.59463954E+00 0.31177480E+00 0.11436275E+0 -0.13127097E-01 0.17162642E-01 0.11053311E+01 0.74912474E+00 0.30849425E+0 -0.46299314E-02 0.17387893E-02 -0.73314789E-01 0.11449094E+01 0.57669594E+0 0.14002421E-02 -0.41423816E-03 0.10563236E-01 0.50066354E-01 -0.10803783E+0 -0.29209857E-03 0.83701939E-04 -0.20470441E-02 -0.65156020E-02 -0.40116656E-0 >>>Symmetry p Orbital Energies -0.31930283E+03 -0.69239969E+02 -0.12510565E+02 -0.11299611E+01 LCAO coefficients -0.97730786E+00 -0.54362378E+00 -0.26444436E+00 0.85790694E-01 -0.49635759E-01 0.10951601E+01 0.79806314E+00 -0.27895482E+00 0.89794562E-02 0.44533969E-01 -0.12031103E+01 0.57565465E+00 -0.19441162E-02 -0.47434232E-02 -0.20499017E-01 -0.11016122E+01 >>>Symmetry d Orbital Energies -0.56216404E+02 -0.71783311E+01 LCAO coefficients -0.98600592E+00 -0.45967521E+00 -0.34277778E-01 0.10873518E+01 >>>Symmetry f Orbital Energies -0.53249935E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.330276967E-01-0.269188684E-01 0.450567038E-01-0.139503966E-01 0.528179451E-01 0.546964184E-01-0.550363690E-02 0.220768900E-01 0.559922041E-01 0.482235491E-01 0.173131539E-02-0.660640743E-02-0.190976667E-01-0.363311900E-01 0.409508513E-01 -0.384492894E-03 0.116070287E-02 0.465823074E-02 0.592921343E-02-0.285591913E-01 0.342757609E-01 0.115473769E+00-0.135968818E+00 0.166657393E+00 0.581836751E-01 -0.186506699E+00 0.154862317E+00-0.147145377E-01 0.497116913E-01-0.106037274E+00 0.105564870E+00 0.171523039E+00-0.135081331E+00 0.171523039E+00 0.188405797E+00