------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001559993573466 # Functions: 5 PQN / Exponent / Coefficient 1 0.107209023218E+01 0.701001714747E+00 1 0.196289219872E+02 0.243391832053E+00 1 0.557928484261E+04 0.825683041292E-03 1 0.272777278563E+03 0.422024493729E-01 1 0.988563166715E+03 0.125783207846E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** COPPER [Ar]4S(2)3D(9) 2D Z=29 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 0.12100474E+05 0.18251231E+04 0.41390890E+03 0.11143359E+03 0.17316602E-01 0.12131104E+00 0.43993566E+00 0.55466994E+00 Function: 2 1 2 3 0.16761533E+03 0.18296344E+02 0.77412223E+01 -0.10765401E+00 0.64567780E+00 0.42459319E+00 Function: 3 1 2 0.15687999E+02 0.16131164E+01 0.21521067E+00 -0.10766584E+01 Function: 4 1 2 0.96098522E-01 0.33701380E-01 0.71404694E+00 0.32686628E+00 >>>Symmetry p Function: 5 1 2 3 4 0.49173876E+03 0.11488004E+03 0.35297557E+02 0.11873107E+02 0.28881244E-01 0.18567653E+00 0.51208948E+00 0.44697771E+00 Function: 6 1 2 0.42632993E+01 0.12769768E+01 0.50392580E+00 0.59585471E+00 >>>Symmetry d Function: 7 1 2 3 0.16747612E+02 0.41763820E+01 0.99123193E+00 0.16578383E+00 0.51005775E+00 0.59809143E+00 ** HF RESULTS ** Electronic Energy : -0.163646866451948060D+04 Total Potential Energy: -0.327263062919117960D+04 Kinetic Energy : 0.163616196467169920D+04 One Electron Potential: 0.135129352525848920D+03 Virial : -0.200018745078690480D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.32853808E+03 -0.40990673E+02 -0.51225522E+01 -0.26439155E+00 LCAO coefficients 0.98973626E+00 -0.33419884E+00 0.12972023E+00 0.28071590E-01 0.33517558E-01 0.10394858E+01 -0.43402815E+00 -0.64075948E-01 0.76300584E-02 -0.15481956E-01 -0.10661190E+01 -0.34980387E+00 0.10914677E-02 -0.78264356E-03 0.37547206E-01 -0.10425987E+01 >>>Symmetry p Orbital Energies -0.35802035E+02 -0.34432990E+01 LCAO coefficients -0.99012431E+00 -0.39880817E+00 -0.27299480E-01 0.10670749E+01 >>>Symmetry d Orbital Energies -0.56051963E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.764746262E-01-0.513548093E-01 0.878717528E-01-0.186746143E-01 0.647313266E-01 0.868462266E-01-0.317999281E-02 0.685958538E-02 0.447856176E-01 0.750637028E-01 0.235736709E+00-0.164908263E+00 0.235736709E+00 0.310344828E+00