------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001069782199163 # Functions: 5 PQN / Exponent / Coefficient 1 0.949337769880E+00 0.682094979099E+00 1 0.171026399579E+02 0.255379478986E+00 1 0.170240251093E+03 0.329687774587E-01 1 0.503529894703E+03 0.261632955643E-01 1 0.238776223653E+04 0.339346888833E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NICKEL [Ar]4S(2)3D(8) 3F Z=28 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.50000000E-01 kdd2= -.66326531E-02 kdd4= .22959184E-02 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.38480051E+04 0.58203069E+03 0.12736744E+03 0.63266099E-01 0.37517099E+00 0.68282378E+00 Function: 2 1 2 3 0.16828958E+03 0.36656330E+02 0.11232124E+02 -0.11111508E+00 0.95323801E-01 0.96016129E+00 Function: 3 1 2 3 0.11358773E+02 0.37388462E+01 0.11824627E+01 -0.29206039E+00 0.33754072E+00 0.85253298E+00 Function: 4 1 2 0.98890384E+00 0.11102496E+00 -0.21368722E+00 0.10819329E+01 Function: 5 1 0.39258225E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.16828958E+03 0.36656330E+02 0.11232124E+02 0.14249049E+00 0.56554700E+00 0.45999259E+00 Function: 7 1 2 3 0.11358773E+02 0.37388462E+01 0.11824627E+01 0.26137625E-01 0.47659800E+00 0.60037984E+00 Function: 8 1 2 0.98890384E+00 0.11102496E+00 0.29435141E-03 0.99991702E+00 Function: 9 1 0.39258225E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.15220694E+02 0.37860201E+01 0.27260597E+00 0.84592791E+00 Function: 11 1 0.90455739E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.149938939986821280E+04 Total Potential Energy: -0.300041742042740760E+04 Kinetic Energy : 0.150102802055919480E+04 One Electron Potential: 0.128138203438586400E+03 Virial : -0.199890833437581560E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.30355858E+03 -.37656080E+02 -.47882812E+01 -.25975799E+00 LCAO Coefficients .98438333E+00 -.32346646E+00 -.12146049E+00 .23866979E-01 .53874787E-01 .10184256E+01 .45092374E+00 -.82773144E-01 -.12322609E-01 .47799099E-01 -.10683095E+01 .26905503E+00 .38809512E-02 -.10085219E-01 -.34366149E-01 -.58482281E+00 -.18420862E-02 .51760387E-02 .15274143E-01 -.48518002E+00 >>>Symmetry p Orbital Energies -.32629777E+02 -.31688634E+01 LCAO Coefficients -.98591907E+00 -.40139374E+00 -.39027043E-01 .10574643E+01 .60387107E-02 .42057459E-01 -.31502042E-02 -.17898791E-01 >>>Symmetry d Orbital Energies -.57752866E+00 LCAO Coefficients -.60399359E+00 -.59672768E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.777830986E-01-0.475911489E-01 0.893054836E-01 0.155124787E-01-0.651401018E-01 0.868651743E-01-0.385892961E-03 0.326416438E-02-0.173093894E-01 0.245225375E-01 -0.241751146E-02 0.745993111E-02-0.209410759E-01 0.404514400E-01 0.168330814E-01 0.242818576E+00-0.165420882E+00 0.239947269E+00-0.978654893E-02 0.189593956E-01 0.386849114E-03 0.441013254E-02-0.805902446E-02-0.330771796E-03 0.707765404E-04 0.104230931E+00 0.205954112E+00 0.101738264E+00