------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000681377641913 # Functions: 6 PQN / Exponent / Coefficient 1 0.384381909852E+01 0.463420113232E+00 1 0.440985587415E+02 0.161944808042E+00 1 0.549992747467E+03 0.297308765825E-01 1 0.194435667035E+04 0.868859971227E-02 1 0.108202688202E+05 0.587535081154E-03 1 0.300233969681E+00 0.335628067348E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ZIRCONIUM [Kr]5S(2)4D(2) 3F Z=40 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.23610856E+05 0.35591152E+04 0.80772467E+03 0.21793352E+03 0.16888271E-01 0.11867174E+00 0.43512309E+00 0.56115755E+00 Function: 2 1 2 3 0.32646277E+03 0.36846989E+02 0.15875801E+02 -0.11143628E+00 0.65289953E+00 0.41829952E+00 Function: 3 1 2 0.31401053E+02 0.40754069E+01 0.23969589E+00 -0.11005693E+01 Function: 4 1 2 0.45355117E+01 0.56244646E+00 -0.25513282E+00 0.11016976E+01 Function: 5 1 2 0.59968564E-01 0.24627903E-01 0.67845370E+00 0.35314680E+00 >>>Symmetry p Function: 6 1 2 3 4 0.10408131E+04 0.24521580E+03 0.76526345E+02 0.26307156E+02 0.26296855E-01 0.17341539E+00 0.50081330E+00 0.46508820E+00 Function: 7 1 2 0.10705400E+02 0.38086261E+01 0.46466004E+00 0.61016180E+00 Function: 8 1 2 0.10874664E+01 0.38359733E+00 0.55095529E+00 0.52653323E+00 >>>Symmetry d Function: 9 1 2 3 0.54803040E+02 0.14788569E+02 0.43575358E+01 0.13457623E+00 0.50051025E+00 0.57922286E+00 Function: 10 1 2 3 0.17671335E+01 0.61011849E+00 0.19064261E+00 0.18691391E+00 0.49252464E+00 0.52836298E+00 ** HF RESULTS ** Electronic Energy : -0.353478624930092600D+04 Total Potential Energy: -0.707005812080594240D+04 Kinetic Energy : 0.353527187150501560D+04 One Electron Potential: 0.210612131950991640D+03 Virial : -0.199986263511782400D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.64979206E+03 -0.91278326E+02 -0.15969949E+02 -0.23946497E+01 -0.20293727E+0 LCAO coefficients 0.98857740E+00 0.34517347E+00 -0.14633161E+00 0.55368212E-01 -0.13811815E-0 0.36640243E-01 -0.10407824E+01 0.50840528E+00 -0.20568858E+00 0.66018020E-0 0.97850697E-02 0.16775327E-01 0.10829952E+01 -0.51533991E+00 0.10485328E+0 0.28374626E-02 0.15893958E-02 -0.60773621E-01 -0.10641750E+01 0.51944834E+0 -0.63199049E-03 -0.30350653E-03 0.83315591E-02 -0.38505900E-01 -0.11003375E+0 >>>Symmetry p Orbital Energies -0.83414651E+02 -0.12953188E+02 -0.14675596E+01 LCAO coefficients 0.98435831E+00 0.46425348E+00 -0.16318070E+00 0.38232971E-01 -0.10741258E+01 0.50527037E+00 -0.52515834E-02 -0.36928972E-01 -0.10886473E+01 >>>Symmetry d Orbital Energies -0.73421544E+01 -0.32465849E+00 LCAO coefficients -0.98952371E+00 -0.23586194E+00 -0.50430770E-01 0.10159945E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.560549668E-01-0.409724967E-01 0.694856333E-01-0.172994401E-01 0.646421275E-01 0.724912598E-01-0.538492240E-02 0.220733724E-01 0.537114618E-01 0.702999560E-01 0.111169515E-02-0.601933433E-02-0.865186060E-02-0.531100090E-01 0.606147625E-01 0.181668078E+00-0.163044616E+00 0.211575909E+00 0.465997173E-01-0.153178703E+00 0.177981657E+00 0.247570834E+00 0.987778428E-03 0.522480535E-01