------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004597926492239 # Functions: 4 PQN / Exponent / Coefficient 1 0.218569903740E+01 0.520863441795E+00 1 0.301497473367E+00 0.342512252791E+00 1 0.490777626016E+02 0.117633186674E+00 1 0.267399143111E+03 0.189911187397E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** MAGNESIUM [Ne]3S(2) 1S Z=12 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 3 1 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.18629792E+04 0.28183217E+03 0.63777800E+02 0.17051404E+02 0.19247338E-01 0.13264581E+00 0.45875118E+00 0.52800456E+00 Function: 2 1 2 3 0.25722205E+02 0.24395160E+01 0.85801679E+00 -0.88803966E-01 0.56278873E+00 0.51243074E+00 Function: 3 1 2 0.84073960E-01 0.32773642E-01 0.71694273E+00 0.31613672E+00 >>>Symmetry p Function: 4 1 2 3 0.23603336E+02 0.50667145E+01 0.12138523E+01 0.11910754E+00 0.47683413E+00 0.60346542E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.199100098981430560D+03 Total Potential Energy: -0.398206717212615520D+03 Kinetic Energy : 0.199106618231185040D+03 One Electron Potential: 0.398431713150970640D+02 Virial : -0.199996725749343560D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.48945641E+02 -0.37474714E+01 -0.24865026E+00 LCAO coefficients 0.99384463E+00 0.27404064E+00 0.50490725E-01 0.24589529E-01 -0.10281340E+01 -0.33307007E+00 -0.34420180E-02 -0.89039338E-02 0.10488351E+01 >>>Symmetry p Orbital Energies -0.22175391E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.177562457E+00-0.913764317E-01 0.194766656E+00 0.156985248E-01-0.113421926E+00 0.183357701E+00 0.500000000E+00