------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003427198629687 # Functions: 7 PQN / Exponent / Coefficient 1 0.350288864768E+01 0.445757121130E+00 1 0.371825024502E+00 0.258518552423E+00 1 0.216928080493E+03 0.719638192624E-01 1 0.290106488072E+02 0.205073783965E+00 1 0.238781417213E+04 0.145994292750E-01 1 0.841509202112E+04 0.383628027513E-02 1 0.470628681888E+05 0.251010577422E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** OR 2D Z=79 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.95558328E+05 0.14419228E+05 0.32807605E+04 0.88861103E+03 0.16277477E-01 0.11455084E+00 0.42662422E+00 0.57209601E+00 Function: 2 1 2 3 0.13185222E+04 0.15440136E+03 0.69039045E+02 -0.11685879E+00 0.67089151E+00 0.40074338E+00 Function: 3 1 2 0.13572561E+03 0.23279528E+02 0.29778564E+00 -0.11479444E+01 Function: 4 1 2 0.29111945E+02 0.50028502E+01 -0.32466708E+00 0.11585740E+01 Function: 5 1 2 0.62628479E+01 0.87848630E+00 -0.29477440E+00 0.11253140E+01 Function: 6 1 2 0.96822897E-01 0.35095405E-01 0.63455413E+00 0.40836346E+00 >>>Symmetry p Function: 7 1 2 3 4 0.47647782E+04 0.11256354E+04 0.35688854E+03 0.12700167E+03 0.22624316E-01 0.15654390E+00 0.48304985E+00 0.49159478E+00 Function: 8 1 2 0.55661224E+02 0.22973672E+02 0.48774939E+00 0.56924111E+00 Function: 9 1 2 0.10492947E+02 0.44267104E+01 0.54116294E+00 0.51352985E+00 Function: 10 1 2 0.16822785E+01 0.63165489E+00 0.56809380E+00 0.50085449E+00 >>>Symmetry d Function: 11 1 2 3 4 0.67551889E+03 0.20051730E+03 0.73639418E+02 0.28159241E+02 0.31721530E-01 0.19746474E+00 0.51831872E+00 0.44080472E+00 Function: 12 1 2 0.16093281E+02 0.55088334E+01 0.48018727E+00 0.62908054E+00 Function: 13 1 2 3 0.25432331E+01 0.90280899E+00 0.28660110E+00 0.25661237E+00 0.58106923E+00 0.36205511E+00 >>>Symmetry f Function: 14 1 2 3 0.52146641E+02 0.15625591E+02 0.47354477E+01 0.17046818E+00 0.53164870E+00 0.55921642E+00 ** HF RESULTS ** Electronic Energy : -0.178493490061018860D+05 Total Potential Energy: -0.357030908238397960D+05 Kinetic Energy : 0.178537418177379120D+05 One Electron Potential: 0.538383205113675200D+03 Virial : -0.199975395568722400D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.27034582E+04 -0.45705697E+03 -0.10918752E+03 -0.24341082E+02 -0.39161099E+0 LCAO coefficients -0.98637887E+00 0.36153620E+00 -0.17424385E+00 -0.86956459E-01 0.37615239E-0 -0.42556288E-01 -0.10451456E+01 0.60926090E+00 0.32770714E+00 -0.13908849E+0 -0.14259653E-01 0.13868037E-01 0.11090394E+01 0.79457140E+00 -0.38148015E+0 -0.53525553E-02 0.11390354E-02 -0.78902169E-01 0.11572814E+01 -0.71195249E+0 0.18380616E-02 -0.28594562E-03 0.12520286E-01 0.54703354E-01 0.11286021E+0 -0.38609659E-03 0.56066400E-04 -0.23493296E-02 -0.61388162E-02 0.35964531E-0 >>>Symmetry p Orbital Energies -0.43897606E+03 -0.10059480E+03 -0.20567082E+02 -0.26379815E+01 LCAO coefficients -0.97522732E+00 -0.55597937E+00 -0.28221913E+00 0.11228833E+00 -0.53498254E-01 0.10961426E+01 0.84785741E+00 -0.36901614E+00 0.10508365E-01 0.49460918E-01 -0.12220855E+01 0.76294467E+00 -0.26726603E-02 -0.60324535E-02 -0.25121544E-01 -0.11697526E+01 >>>Symmetry d Orbital Energies -0.84770169E+02 -0.13621836E+02 -0.63976062E+00 LCAO coefficients -0.98093070E+00 0.49843814E+00 0.15127037E+00 -0.43565735E-01 -0.10848285E+01 -0.41031118E+00 0.40024498E-02 -0.49419020E-01 0.10507890E+01 >>>Symmetry f Orbital Energies -0.41003082E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.289391886E-01-0.241062537E-01 0.403308959E-01-0.131049584E-01 0.495658453E-01 0.511596444E-01-0.555078384E-02 0.219865177E-01 0.568194146E-01 0.475326127E-01 0.198689980E-02-0.750575913E-02-0.220854332E-01-0.418657489E-01 0.397232784E-01 -0.445507133E-03 0.132763052E-02 0.542143344E-02 0.718699127E-02-0.280984624E-01 0.307269438E-01 0.102716786E+00-0.127287722E+00 0.156412086E+00 0.596686139E-01 -0.192005934E+00 0.157832980E+00-0.179695300E-01 0.613501734E-01-0.130949205E+00 0.103974357E+00 0.155855705E+00-0.140214195E+00 0.168388682E+00 0.289872070E-01 -0.847085178E-01 0.126101275E+00 0.177215190E+00