------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.011718878594779 # Functions: 3 PQN / Exponent / Coefficient 1 0.256009569391E+03 0.203491798526E-01 1 0.453573077413E+02 0.125311179663E+00 1 0.136412266952E+01 0.854339640584E+00 Fitting Quadratic Error: 0.002732861701995 # Functions: 4 PQN / Exponent / Coefficient 1 0.398248616626E+00 0.399624901804E+00 1 0.241339357353E+01 0.466651014970E+00 1 0.516372412791E+02 0.117472855888E+00 1 0.290865515691E+03 0.162512273395E-01 Fitting Quadratic Error: 0.000224887126522 # Functions: 5 PQN / Exponent / Coefficient 1 0.183130161026E+00 0.275102954517E+00 1 0.186422348888E+01 0.570680145817E+00 1 0.256422209192E+02 0.750848771612E-01 1 0.806730706608E+02 0.704257624241E-01 1 0.400479962682E+03 0.870626008314E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** MAGNESIUM [Ne]3S(2) 1S Z=12 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.65284100E+03 0.98380500E+02 0.21299600E+02 0.67598143E-01 0.39177767E+00 0.66666044E+00 Function: 2 1 2 3 0.23372700E+02 0.51995300E+01 0.13150800E+01 -0.11024595E+00 0.18411892E+00 0.89639861E+00 Function: 3 1 2 0.61134900E+00 0.14184100E+00 -0.36110259E+00 0.12150554E+01 Function: 4 1 0.46401100E-01 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.23372700E+02 0.51995300E+01 0.13150800E+01 0.12101390E+00 0.46280961E+00 0.60690649E+00 Function: 6 1 2 0.61134900E+00 0.14184100E+00 0.24263309E-01 0.98667337E+00 Function: 7 1 0.46401100E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.198468103018513120E+03 Total Potential Energy: -0.396785829836511600E+03 Kinetic Energy : 0.198317726817998520E+03 One Electron Potential: 0.397161439233482000E+02 Virial : -0.200075825899644680E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.48653456E+02 -.37269832E+01 -.25189284E+00 LCAO Coefficients -.98947075E+00 -.27731729E+00 .50578068E-01 -.41546943E-01 .10165742E+01 -.26998387E+00 .83732204E-02 .74545643E-01 .36006386E+00 -.28979878E-02 -.31085941E-01 .70327462E+00 >>>Symmetry p Orbital Energies -.22325882E+01 LCAO Coefficients -.98085335E+00 -.90323769E-01 .33641316E-01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.176419232E+00-0.848197933E-01 0.184673425E+00-0.358217254E-02-0.725937983E-02 0.225455248E-01 0.156861382E-01-0.737845221E-01 0.836273958E-01 0.825949867E-01 0.481036648E+00 0.885943717E-01 0.407919165E-02-0.329971978E-01-0.303861048E-02 0.565869079E-03