------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000568209119035 # Functions: 5 PQN / Exponent / Coefficient 1 0.466098813111E+00 0.580334271036E+00 1 0.906753933931E+01 0.341591384709E+00 1 0.137924814616E+03 0.591842967216E-01 1 0.505591195738E+03 0.177252545137E-01 1 0.285677684998E+04 0.116479301928E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SCANDIUM [Ar]4S(2)3D(1) 2D Z=21 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 0.61552610E+04 0.92880191E+03 0.21042944E+03 0.56498594E+02 0.17844988E-01 0.12452722E+00 0.44560669E+00 0.54692277E+00 Function: 2 1 2 3 0.84578815E+02 0.90376404E+01 0.37532922E+01 -0.10302829E+00 0.60906775E+00 0.46057978E+00 Function: 3 1 2 0.68347472E+01 0.71025821E+00 0.21392537E+00 -0.10769875E+01 Function: 4 1 2 0.55121249E-01 0.20070757E-01 0.80481729E+00 0.22514954E+00 >>>Symmetry p Function: 5 1 2 3 4 0.23201180E+03 0.53822646E+02 0.16256389E+02 0.53435844E+01 0.30529154E-01 0.19028141E+00 0.50754474E+00 0.45276738E+00 Function: 6 1 2 0.17281826E+01 0.53088103E+00 0.48915072E+00 0.60648996E+00 >>>Symmetry d Function: 7 1 2 3 0.54992103E+01 0.13110126E+01 0.30982975E+00 0.15600199E+00 0.48916976E+00 0.62718879E+00 ** HF RESULTS ** Electronic Energy : -0.758868336116253440D+03 Total Potential Energy: -0.151762514759993820D+04 Kinetic Energy : 0.758756811483684640D+03 One Electron Potential: 0.856246652473812320D+02 Virial : -0.200014698336921760D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.16563490E+03 -0.19055663E+02 -0.25411875E+01 -0.20556383E+00 LCAO coefficients 0.99078684E+00 -0.31853619E+00 0.11507090E+00 0.30264577E-01 0.31400876E-01 0.10356889E+01 -0.40013222E+00 -0.68157287E-01 0.71543296E-02 -0.16047633E-01 -0.10508380E+01 -0.43547134E+00 0.12998611E-02 -0.11812452E-02 0.41045568E-01 -0.10691886E+01 >>>Symmetry p Orbital Energies -0.15645809E+02 -0.15540965E+01 LCAO coefficients -0.99135649E+00 -0.35948339E+00 -0.26256799E-01 0.10541948E+01 >>>Symmetry d Orbital Energies -0.30145721E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.104502964E+00-0.660760262E-01 0.117941773E+00-0.232190594E-01 0.826207571E-01 0.123257569E+00-0.494690176E-02 0.105270003E-01 0.804756176E-01 0.109033526E+00 0.317718855E+00-0.201677515E+00 0.317718855E+00 0.476190476E-01