------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004665993218003 # Functions: 4 PQN / Exponent / Coefficient 1 0.261388211922E+01 0.523097525672E+00 1 0.214149737434E+00 0.351056420809E+00 1 0.588955805607E+02 0.109087878782E+00 1 0.323698543235E+03 0.167581747358E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ALUMINIUM [Ne]3S(2)3P(1) 2P Z=13 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 3 2 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.22475739E+04 0.33900544E+03 0.76467509E+02 0.20376720E+02 0.18678147E-01 0.12969169E+00 0.45503303E+00 0.53448318E+00 Function: 2 1 2 3 0.30614832E+02 0.29316131E+01 0.10799568E+01 -0.91092724E-01 0.57624265E+00 0.49617287E+00 Function: 3 1 2 0.13658947E+00 0.48105055E-01 0.75607806E+00 0.28096942E+00 >>>Symmetry p Function: 4 1 2 3 4 0.65415189E+02 0.14840420E+02 0.42654554E+01 0.12618320E+01 0.37360922E-01 0.21296676E+00 0.50812308E+00 0.45235755E+00 Function: 5 1 2 0.22619769E+00 0.63841429E-01 0.43310327E+00 0.67040519E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.241555716776798600D+03 Total Potential Energy: -0.483105698764389200D+03 Kinetic Energy : 0.241549981987590560D+03 One Electron Potential: 0.444528882448703520D+02 Virial : -0.200002374162548440D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.58388402E+02 -0.48993213E+01 -0.38800781E+00 LCAO coefficients 0.99326625E+00 0.28174778E+00 -0.60941469E-01 0.26447357E-01 -0.10282985E+01 0.40583666E+00 -0.43067823E-02 -0.11358224E-01 -0.10715121E+01 >>>Symmetry p Orbital Energies -0.32020070E+01 -0.21036122E+00 LCAO coefficients -0.99629300E+00 -0.18646776E+00 -0.21352110E-01 0.10133677E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.164565157E+00-0.886719515E-01 0.188123184E+00 0.177912576E-01-0.130244050E+00 0.176659357E+00 0.460797589E+00-0.943425569E-02 0.792038092E-01