------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003146805252008 # Functions: 7 PQN / Exponent / Coefficient 1 0.317378806583E+01 0.455483906393E+00 1 0.337403905436E+00 0.239147648318E+00 1 0.205743526943E+03 0.739774848854E-01 1 0.271138830827E+02 0.212278017660E+00 1 0.229579604878E+04 0.150813082541E-01 1 0.821423013866E+04 0.378999223249E-02 1 0.461959591795E+05 0.241632467447E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** IRIDI 4F Z=77 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 0.90962830E+05 0.13710357E+05 0.31171690E+04 0.84375834E+03 0.16241738E-01 0.11447333E+00 0.42662890E+00 0.57224158E+00 Function: 2 1 2 3 0.12536453E+04 0.14647251E+03 0.66243506E+02 -0.11672268E+00 0.66684749E+00 0.40400073E+00 Function: 3 1 2 0.12870190E+03 0.21869728E+02 0.29569656E+00 -0.11460885E+01 Function: 4 1 2 0.27373123E+02 0.46374705E+01 -0.32792750E+00 0.11580332E+01 Function: 5 1 2 0.61403068E+01 0.77923955E+00 -0.23551728E+00 0.10974544E+01 Function: 6 1 2 0.97145981E-01 0.33340916E-01 -0.57625711E+00 -0.47303987E+00 >>>Symmetry p Function: 7 1 2 3 4 0.45537570E+04 0.10741305E+04 0.33978244E+03 0.12055051E+03 0.22356841E-01 0.15533050E+00 0.48215544E+00 0.49406339E+00 Function: 8 1 2 0.52631119E+02 0.21665748E+02 0.48470562E+00 0.57254274E+00 Function: 9 1 2 0.98588661E+01 0.41013555E+01 0.53550994E+00 0.52088781E+00 Function: 10 1 2 0.15381293E+01 0.57928496E+00 0.53493417E+00 0.53392318E+00 >>>Symmetry d Function: 11 1 2 3 4 0.64535836E+03 0.19121219E+03 0.69822136E+02 0.26516524E+02 0.30953323E-01 0.19448595E+00 0.51779845E+00 0.44574308E+00 Function: 12 1 2 0.14891020E+02 0.50294583E+01 0.48118451E+00 0.63046810E+00 Function: 13 1 2 3 0.24517796E+01 0.84907800E+00 0.27363471E+00 0.21191832E+00 0.56659448E+00 0.41902975E+00 >>>Symmetry f Function: 14 1 2 3 0.46890487E+02 0.13939088E+02 0.41426684E+01 0.17370148E+00 0.53108838E+00 0.56291375E+00 ** HF RESULTS ** Electronic Energy : -0.167908855516016300D+05 Total Potential Energy: -0.335876310047637520D+05 Kinetic Energy : 0.167967454531621180D+05 One Electron Potential: 0.519672855999096800D+03 Virial : -0.199965112875129120D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.25630644E+04 -0.43086918E+03 -0.10195038E+03 -0.22274040E+02 -0.34771803E+0 LCAO coefficients -0.98643066E+00 0.36090797E+00 -0.17347365E+00 -0.85647529E-01 0.35905435E-0 -0.42409481E-01 -0.10436627E+01 0.60538939E+00 0.32518042E+00 -0.14016089E+0 -0.13976524E-01 0.16656503E-01 0.11079015E+01 0.77846265E+00 -0.35398430E+0 -0.52814057E-02 0.17196826E-02 -0.77518115E-01 0.11493893E+01 -0.72884411E+0 0.18166830E-02 -0.46261584E-03 0.12354988E-01 0.54925707E-01 0.11392860E+0 0.39303169E-03 -0.95354343E-04 0.23927169E-02 0.65038652E-02 -0.35566227E-0 >>>Symmetry p Orbital Energies -0.41332842E+03 -0.93667648E+02 -0.18679776E+02 -0.22850069E+01 LCAO coefficients -0.97515646E+00 -0.55375252E+00 -0.27879640E+00 0.10774626E+00 -0.53788502E-01 0.10950754E+01 0.83812677E+00 -0.35339122E+00 0.10465918E-01 0.49528041E-01 -0.12175658E+01 0.72998489E+00 -0.26089904E-02 -0.59943237E-02 -0.25009822E-01 -0.11566656E+01 >>>Symmetry d Orbital Energies -0.78415320E+02 -0.12076814E+02 -0.54659092E+00 LCAO coefficients -0.98122030E+00 0.49067810E+00 0.14056780E+00 -0.43488881E-01 -0.10827053E+01 -0.38440016E+00 0.38655644E-02 -0.48346912E-01 0.10442672E+01 >>>Symmetry f Orbital Energies -0.31030071E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.296655214E-01-0.245756868E-01 0.411445516E-01-0.131379583E-01 0.498918795E-01 0.512050543E-01-0.556598479E-02 0.225152490E-01 0.564413008E-01 0.490821522E-01 0.196817197E-02-0.795434984E-02-0.212596174E-01-0.451043005E-01 0.421005852E-01 0.450624316E-03-0.150537283E-02-0.529764827E-02-0.846506549E-02 0.304770543E-01 0.319524345E-01 0.104953922E+00-0.128679256E+00 0.158137034E+00 0.592946361E-01 -0.190873362E+00 0.157239505E+00-0.174218490E-01 0.594343116E-01-0.126891664E+00 0.104302097E+00 0.158102570E+00-0.136730288E+00 0.165919031E+00 0.195422082E-01 -0.594322588E-01 0.994413257E-01 0.181818182E+00