------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001407563252727 # Functions: 5 PQN / Exponent / Coefficient 1 0.113487581484E+01 0.703746675108E+00 1 0.199190036296E+02 0.237514962000E+00 1 0.189345364590E+03 0.301637818465E-01 1 0.566986169535E+03 0.253258267398E-01 1 0.271556026469E+04 0.324875430602E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ZINC [Ar]4S(2)3D(10) 1S Z=30 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.44322885E+04 0.67066012E+03 0.14690245E+03 0.63092805E-01 0.37450383E+00 0.68341605E+00 Function: 2 1 2 3 0.19500419E+03 0.42568892E+02 0.13121435E+02 -0.11162834E+00 0.94335528E-01 0.96110025E+00 Function: 3 1 2 3 0.13402306E+02 0.43999064E+01 0.13851476E+01 -0.29178111E+00 0.34261455E+00 0.84828398E+00 Function: 4 1 2 0.11215580E+01 0.12294364E+00 -0.20237063E+00 0.10770348E+01 Function: 5 1 0.42193272E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.19500419E+03 0.42568892E+02 0.13121435E+02 0.14380546E+00 0.57000188E+00 0.45331186E+00 Function: 7 1 2 3 0.13402306E+02 0.43999064E+01 0.13851476E+01 0.28705282E-01 0.48625147E+00 0.59023525E+00 Function: 8 1 2 0.11215580E+01 0.12294364E+00 0.34409408E-03 0.99990528E+00 Function: 9 1 0.42193272E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.18368202E+02 0.45913041E+01 0.27538563E+00 0.84347729E+00 Function: 11 1 0.10902026E+01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.176894848013545200E+04 Total Potential Energy: -0.354015404247968880E+04 Kinetic Energy : 0.177120556234423700E+04 One Electron Potential: 0.141605974163576740E+03 Virial : -0.199872568026164160E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.35093170E+03 -.44037810E+02 -.55001553E+01 -.27178953E+00 LCAO Coefficients .98415655E+00 -.32607951E+00 -.12341965E+00 .23144863E-01 .54256161E-01 .10189824E+01 .45672441E+00 -.79412793E-01 -.12420618E-01 .47573060E-01 -.10704131E+01 .25849411E+00 .36437817E-02 -.93147051E-02 -.34062474E-01 -.57672153E+00 -.16828416E-02 .46814032E-02 .15160143E-01 -.49374251E+00 >>>Symmetry p Orbital Energies -.38540320E+02 -.36908980E+01 LCAO Coefficients -.98575657E+00 -.40745337E+00 -.38940784E-01 .10604581E+01 .54870597E-02 .38888940E-01 -.28188127E-02 -.16554500E-01 >>>Symmetry d Orbital Energies -.60536852E+00 LCAO Coefficients -.60859156E+00 -.59355514E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.727106703E-01-0.449439347E-01 0.837448360E-01 0.147141847E-01-0.615479057E-01 0.810013857E-01-0.336103483E-03 0.279307742E-02-0.150808785E-01 0.222578677E-01 -0.219751356E-02 0.677499223E-02-0.191484712E-01 0.378914407E-01 0.162690827E-01 0.227546851E+00-0.157480440E+00 0.225217566E+00-0.850173380E-02 0.164105688E-01 0.308491492E-03 0.380953993E-02-0.697823493E-02-0.263701578E-03 0.563994347E-04 0.123461227E+00 0.240821766E+00 0.117435903E+00