------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001157225532197 # Functions: 6 PQN / Exponent / Coefficient 1 0.690845551858E+01 0.385007600800E+00 1 0.530007543703E+00 0.453286390565E+00 1 0.683084218481E+02 0.129861670758E+00 1 0.177086385346E+05 0.392696626308E-03 1 0.837206002816E+03 0.249741193751E-01 1 0.306845733912E+04 0.647752187546E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CADMIUM [Kr]5S(2)4D(10) 1S Z=48 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.34426296E+05 0.51886951E+04 0.11782172E+04 0.31821393E+03 0.16679652E-01 0.11733472E+00 0.43251116E+00 0.56460794E+00 Function: 2 1 2 3 0.47549788E+03 0.54436628E+02 0.23712244E+02 -0.11316679E+00 0.65530367E+00 0.41616292E+00 Function: 3 1 2 0.46344457E+02 0.66891633E+01 0.25862102E+00 -0.11159906E+01 Function: 4 1 2 0.81530847E+01 0.10850667E+01 -0.27429651E+00 0.11137670E+01 Function: 5 1 2 0.98964443E-01 0.36649245E-01 -0.64637890E+00 -0.39432786E+00 >>>Symmetry p Function: 6 1 2 3 4 0.15884384E+04 0.37396107E+03 0.11705920E+03 0.40586062E+02 0.24825374E-01 0.16717867E+00 0.49562445E+00 0.47432956E+00 Function: 7 1 2 0.16992011E+02 0.64215854E+01 0.47031314E+00 0.59703348E+00 Function: 8 1 2 0.22217419E+01 0.78392842E+00 -0.56898180E+00 -0.50823730E+00 >>>Symmetry d Function: 9 1 2 3 0.95763369E+02 0.26551493E+02 0.82996158E+01 0.12256696E+00 0.49116647E+00 0.58244798E+00 Function: 10 1 2 3 0.41404712E+01 0.13710983E+01 0.42370894E+00 0.24673204E+00 0.56542321E+00 0.40456723E+00 ** HF RESULTS ** Electronic Energy : -0.545920457812027120D+04 Total Potential Energy: -0.109198613983993920D+05 Kinetic Energy : 0.546065682027912160D+04 One Electron Potential: 0.270948026461592000D+03 Virial : -0.199973405357512000D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.95399839E+03 -0.14187305E+03 -0.27618627E+02 -0.44179757E+01 -0.25897251E+0 LCAO coefficients 0.98794854E+00 0.35025578E+00 0.15539282E+00 -0.65793953E-01 0.14669250E-0 0.38336887E-01 -0.10418358E+01 -0.54257791E+00 0.24944437E+00 -0.71040991E-0 0.10987408E-01 0.16378391E-01 -0.10932845E+01 0.60843026E+00 -0.11705661E+0 0.33945857E-02 0.15330881E-02 0.62313540E-01 0.10982450E+01 -0.46620680E+0 0.64943660E-03 0.23297238E-03 0.64316986E-02 -0.36201208E-01 -0.10769968E+0 >>>Symmetry p Orbital Energies -0.13196918E+03 -0.23527969E+02 -0.30278345E+01 LCAO coefficients -0.98161672E+00 0.49586943E+00 0.20286847E+00 -0.42805787E-01 -0.10826138E+01 -0.62187546E+00 -0.64781630E-02 0.38200539E-01 -0.11332467E+01 >>>Symmetry d Orbital Energies -0.15871860E+02 -0.73581815E+00 LCAO coefficients -0.98419586E+00 -0.33389987E+00 -0.53209328E-01 0.10379303E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.469755160E-01-0.357334094E-01 0.603563215E-01-0.162537590E-01 0.613862475E-01 0.658145681E-01-0.546025471E-02 0.226494815E-01 0.545595033E-01 0.594744852E-01 -0.974522175E-03 0.531443469E-02 0.808524698E-02 0.385623998E-01 0.483864400E-01 0.156326686E+00-0.155243780E+00 0.195076753E+00-0.511496158E-01 0.165914791E+00 0.160718658E+00 0.225027210E+00-0.122581833E+00 0.225027210E+00