------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000711052158021 # Functions: 5 PQN / Exponent / Coefficient 1 0.587547598240E+00 0.618279973747E+00 1 0.113466698779E+02 0.310770916577E+00 1 0.166514895258E+03 0.535397670350E-01 1 0.603706148324E+03 0.163180045782E-01 1 0.339141857941E+04 0.109133806241E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** VANADIUM [Ar]4S(2)3D(3) 4F Z=23 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.74080068E+04 0.11185340E+04 0.25389825E+03 0.68337735E+02 0.17808104E-01 0.12416355E+00 0.44447199E+00 0.54801424E+00 Function: 2 1 2 3 0.10276985E+03 0.10990418E+02 0.45806070E+01 -0.10440184E+00 0.62765924E+00 0.44215499E+00 Function: 3 1 2 0.87218430E+01 0.90973927E+00 0.21537900E+00 -0.10776208E+01 Function: 4 1 2 0.65250942E-01 0.23062907E-01 0.78666531E+00 0.24708541E+00 >>>Symmetry p Function: 5 1 2 3 4 0.28372662E+03 0.66141355E+02 0.20144325E+02 0.66978918E+01 0.30663165E-01 0.19129050E+00 0.51039423E+00 0.44641856E+00 Function: 6 1 2 0.22637460E+01 0.69102767E+00 0.49680050E+00 0.60003417E+00 >>>Symmetry d Function: 7 1 2 3 0.83552008E+01 0.20343252E+01 0.49354845E+00 0.15352367E+00 0.49664225E+00 0.61516029E+00 ** HF RESULTS ** Electronic Energy : -0.941743164562560480D+03 Total Potential Energy: -0.188324619628183800D+04 Kinetic Energy : 0.941503031719277600D+03 One Electron Potential: 0.971732715392711520D+02 Virial : -0.200025505265006360D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.20119266E+03 -0.23841464E+02 -0.31389372E+01 -0.22275814E+00 LCAO coefficients 0.99049189E+00 -0.32356194E+00 0.12025764E+00 0.29994104E-01 0.31959710E-01 0.10371115E+01 -0.41341966E+00 -0.67968569E-01 0.73252270E-02 -0.15218728E-01 -0.10566019E+01 -0.41002794E+00 0.12418015E-02 -0.96165966E-03 0.40166983E-01 -0.10604570E+01 >>>Symmetry p Orbital Energies -0.19994732E+02 -0.19840918E+01 LCAO coefficients -0.99112220E+00 -0.37413704E+00 -0.25982097E-01 0.10590688E+01 >>>Symmetry d Orbital Energies -0.44651232E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.957502661E-01-0.618555648E-01 0.108883231E+00-0.221187982E-01 0.781112370E-01 0.111723110E+00-0.442363822E-02 0.948074148E-02 0.682435157E-01 0.979291213E-01 0.292774365E+00-0.193296741E+00 0.292774365E+00 0.130434783E+00