------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001583008276206 # Functions: 6 PQN / Exponent / Coefficient 1 0.899201587016E+01 0.350870476560E+00 1 0.688319291922E+00 0.503606883802E+00 1 0.840571534227E+02 0.116567410645E+00 1 0.100648588105E+04 0.227615786524E-01 1 0.363137563961E+04 0.581963482291E-02 1 0.203507326323E+05 0.374015517550E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TELLURIUM [Kr]5S(2)4D(10)5P(4) 3P Z=52 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.40683131E+05 0.61297532E+04 0.13918474E+04 0.37591108E+03 0.16560706E-01 0.11660421E+00 0.43113623E+00 0.56650487E+00 Function: 2 1 2 3 0.56045933E+03 0.64531144E+02 0.28321154E+02 -0.11386338E+00 0.65547236E+00 0.41591594E+00 Function: 3 1 2 0.54941977E+02 0.82857027E+01 0.26758984E+00 -0.11232527E+01 Function: 4 1 2 0.10000714E+02 0.14870416E+01 -0.29367602E+00 0.11310184E+01 Function: 5 1 2 0.21992374E+00 0.89199789E-01 -0.68622463E+00 -0.34586434E+00 >>>Symmetry p Function: 6 1 2 3 4 0.19100793E+04 0.44977212E+03 0.14110295E+03 0.49147573E+02 0.24212987E-01 0.16423027E+00 0.49215662E+00 0.47959750E+00 Function: 7 1 2 0.20767404E+02 0.80630541E+01 0.46989946E+00 0.59407993E+00 Function: 8 1 2 0.30709836E+01 0.11893424E+01 0.54121940E+00 0.52403118E+00 Function: 9 1 2 0.31017619E+00 0.99488328E-01 0.51351296E+00 0.57686084E+00 >>>Symmetry d Function: 10 1 2 3 4 0.22725686E+03 0.65976456E+02 0.23213911E+02 0.83844728E+01 0.38358022E-01 0.22129283E+00 0.52772268E+00 0.42401863E+00 Function: 11 1 2 0.39973348E+01 0.11903384E+01 0.48541568E+00 0.64873994E+00 ** HF RESULTS ** Electronic Energy : -0.660628060638091760D+04 Total Potential Energy: -0.132121942501985040D+05 Kinetic Energy : 0.660591364381758640D+04 One Electron Potential: 0.301868019832583960D+03 Virial : -0.200005555061466360D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.11293749E+04 -0.17264773E+03 -0.35668805E+02 -0.65903953E+01 -0.68590553E+0 LCAO coefficients 0.98762380E+00 0.35224780E+00 0.15901793E+00 -0.71255335E-01 0.21458113E-0 0.39262773E-01 -0.10420173E+01 -0.55588354E+00 0.26766696E+00 -0.10718130E+0 0.11694254E-01 0.16659759E-01 -0.10948725E+01 0.66151656E+00 -0.16988837E+0 0.40533731E-02 0.17119742E-02 0.68934680E-01 0.11074740E+01 -0.69266991E+0 0.10666181E-02 0.35626443E-03 0.94488357E-02 -0.45382876E-01 -0.11676036E+0 >>>Symmetry p Orbital Energies -0.16169444E+03 -0.31020020E+02 -0.49032655E+01 -0.35129984E+00 LCAO coefficients -0.97994601E+00 -0.50806015E+00 -0.22400813E+00 -0.60860649E-01 -0.45985480E-01 0.10826432E+01 0.68548343E+00 0.19708407E+00 0.78805756E-02 0.44522499E-01 -0.11527859E+01 -0.43923540E+00 -0.15449348E-02 -0.50160393E-02 -0.19751507E-01 0.10637137E+01 >>>Symmetry d Orbital Energies -0.22466833E+02 -0.19622525E+01 LCAO coefficients -0.98985627E+00 -0.37768555E+00 -0.29533688E-01 0.10590513E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.434732217E-01-0.336953481E-01 0.569031408E-01-0.159591188E-01 0.605381537E-01 0.640625544E-01-0.601605569E-02 0.254408502E-01 0.596069379E-01 0.658100629E-01 -0.147225798E-02 0.826276738E-02 0.121549148E-01 0.583969102E-01 0.525172456E-01 0.146661727E+00-0.153815741E+00 0.192693831E+00 0.567028181E-01-0.184635445E+00 0.168412873E+00-0.800122404E-02 0.278911887E-01-0.666800138E-01 0.870856458E-01 0.215858042E+00-0.142597788E+00 0.215858042E+00