------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001367893115765 # Functions: 5 PQN / Exponent / Coefficient 1 0.979482912947E+00 0.689643509010E+00 1 0.180956647897E+02 0.252657778071E+00 1 0.252881980624E+03 0.437002946380E-01 1 0.914887465474E+03 0.131310044008E-01 1 0.515468010086E+04 0.867413880922E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NICKEL [Ar]4S(2)3D(8) 3F Z=28 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 0.11223865E+05 0.16928700E+04 0.38400273E+03 0.10341475E+03 0.17411609E-01 0.12189808E+00 0.44090453E+00 0.55323132E+00 Function: 2 1 2 3 0.15583548E+03 0.16907279E+02 0.71305542E+01 -0.10714942E+00 0.64641163E+00 0.42373928E+00 Function: 3 1 2 0.14391901E+02 0.14839874E+01 0.21530155E+00 -0.10768614E+01 Function: 4 1 2 0.91312000E-01 0.32251283E-01 0.71945233E+00 0.32051297E+00 >>>Symmetry p Function: 5 1 2 3 4 0.45479930E+03 0.10610499E+03 0.32518844E+02 0.10912348E+02 0.28959106E-01 0.18601857E+00 0.51213986E+00 0.44718704E+00 Function: 6 1 2 0.38860274E+01 0.11670630E+01 0.50376806E+00 0.59562924E+00 >>>Symmetry d Function: 7 1 2 3 0.15300451E+02 0.38026302E+01 0.90512910E+00 0.16308343E+00 0.50795022E+00 0.60132164E+00 ** HF RESULTS ** Electronic Energy : -0.150467505138025420D+04 Total Potential Energy: -0.300902489401220160D+04 Kinetic Energy : 0.150434984263194700D+04 One Electron Potential: 0.128462145660906320D+03 Virial : -0.200021617893597000D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.30515661E+03 -0.37835063E+02 -0.47680626E+01 -0.25809665E+00 LCAO coefficients 0.98986855E+00 -0.33272558E+00 0.12849571E+00 0.28433358E-01 0.33216089E-01 0.10392446E+01 -0.43170833E+00 -0.64878627E-01 0.75741356E-02 -0.15237628E-01 -0.10650349E+01 -0.35856458E+00 0.11114487E-02 -0.78790639E-03 0.37953673E-01 -0.10449745E+01 >>>Symmetry p Orbital Energies -0.32873904E+02 -0.31794095E+01 LCAO coefficients -0.99027725E+00 -0.39571761E+00 -0.27061099E-01 0.10660718E+01 >>>Symmetry d Orbital Energies -0.55054039E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.791332611E-01-0.528887254E-01 0.908367064E-01-0.192114664E-01 0.667805121E-01 0.902255357E-01-0.335327222E-02 0.723281200E-02 0.477556107E-01 0.781010018E-01 0.243694598E+00-0.169313744E+00 0.243694598E+00 0.285714286E+00