------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001815467549605 # Functions: 7 PQN / Exponent / Coefficient 1 0.126074356414E+02 0.303578555423E+00 1 0.130009108144E+01 0.395725826555E+00 1 0.108341913269E+03 0.101988842541E+00 1 0.123919660512E+04 0.200301611217E-01 1 0.433803089176E+04 0.551563376519E-02 1 0.145526379437E+00 0.172788755239E+00 1 0.240493005528E+05 0.372225353994E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CERIUM [Xe]4F(2)6S(2) 3H Z=58 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 0.76241049E+04 0.50563078E+05 0.17346306E+04 0.46978702E+03 0.11669725E+00 0.16600102E-01 0.43065674E+00 0.56657201E+00 Function: 2 1 2 3 0.70094718E+03 0.81168677E+02 0.35782997E+02 -0.11472110E+00 0.65945281E+00 0.41208550E+00 Function: 3 1 2 0.69370368E+02 0.11019743E+02 0.27840650E+00 -0.11323362E+01 Function: 4 1 2 0.13119354E+02 0.21795111E+01 -0.31832873E+00 0.11521180E+01 Function: 5 1 2 0.25787978E+01 0.33572966E+00 -0.26824366E+00 0.11098845E+01 Function: 6 1 2 0.11493617E-01 0.34144663E-01 0.15849078E+00 0.86744804E+00 >>>Symmetry p Function: 7 1 2 3 4 0.23833398E+04 0.56310164E+03 0.17792475E+03 0.62635045E+02 0.24493439E-01 0.16535546E+00 0.49190770E+00 0.47695686E+00 Function: 8 1 2 0.27047588E+02 0.10797621E+02 0.47390065E+00 0.58679269E+00 Function: 9 1 2 0.44186707E+01 0.18164039E+01 0.54558081E+00 0.51220857E+00 Function: 10 1 2 0.60472662E+00 0.22177225E+00 0.56348470E+00 0.50864303E+00 >>>Symmetry d Function: 11 1 2 3 4 0.29766639E+03 0.87399204E+02 0.31380124E+02 0.11655706E+02 0.38068558E-01 0.21979784E+00 0.52646469E+00 0.41936601E+00 Function: 12 1 2 0.61047986E+01 0.19558493E+01 0.49589338E+00 0.62595460E+00 >>>Symmetry f Function: 13 1 2 3 4 0.25516484E+02 0.75835276E+01 0.24478786E+01 0.70826970E+00 0.83054806E-01 0.31549567E+00 0.52230068E+00 0.44429410E+00 ** HF RESULTS ** Electronic Energy : -0.856013439391530080D+04 Total Potential Energy: -0.171196881279013800D+05 Kinetic Energy : 0.855955373398607680D+04 One Electron Potential: 0.349753732090639960D+03 Virial : -0.200006783764052040D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.14209172E+04 -0.22480699E+03 -0.49628982E+02 -0.10431510E+02 -0.15882389E+0 LCAO coefficients -0.98731666E+00 0.35493621E+00 -0.16363089E+00 -0.77213226E-01 -0.30383969E-0 -0.40052980E-01 -0.10428969E+01 0.57381051E+00 0.29088750E+00 0.11324597E+0 -0.12581582E-01 0.15956897E-01 0.10972650E+01 0.71323019E+00 0.30569652E+0 -0.44910243E-02 0.15842666E-02 -0.74203566E-01 0.11291610E+01 0.61274248E+0 0.14874804E-02 -0.40262414E-03 0.12035313E-01 0.51221586E-01 -0.10965210E+0 -0.34396514E-03 0.89195315E-04 -0.25540788E-02 -0.70057833E-02 -0.36164939E-0 >>>Symmetry p Orbital Energies -0.21227029E+03 -0.44129249E+02 -0.82893689E+01 -0.94085387E+00 LCAO coefficients -0.97886337E+00 -0.52340096E+00 -0.24761793E+00 -0.87499195E-01 -0.47505642E-01 0.10854518E+01 0.75523873E+00 0.28709988E+00 0.87950148E-02 0.48845423E-01 -0.11805756E+01 -0.62597910E+00 -0.21247073E-02 -0.62714243E-02 -0.21980773E-01 0.11235696E+01 >>>Symmetry d Orbital Energies -0.33998536E+02 -0.44467009E+01 LCAO coefficients -0.98770360E+00 -0.43346692E+00 -0.31656988E-01 0.10781697E+01 >>>Symmetry f Orbital Energies -0.40426232E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.391211934E-01-0.310798869E-01 0.522998190E-01-0.156359232E-01 0.591956274E-01 0.626423198E-01-0.620161679E-02 0.246659679E-01 0.638203409E-01 0.577803848E-01 0.212610962E-02-0.810280043E-02-0.235819047E-01-0.478458938E-01 0.524607555E-01 -0.522260664E-03 0.158580281E-02 0.641371497E-02 0.870970798E-02-0.405049728E-01 0.428583510E-01 0.134595808E+00-0.151811714E+00 0.189649057E+00 0.647440326E-01 -0.210772428E+00 0.184972945E+00-0.181047584E-01 0.619178410E-01-0.140215061E+00 0.130648512E+00 0.200595169E+00-0.150373505E+00 0.200595169E+00 0.344827586E-01