------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.008612090021742 # Functions: 5 PQN / Exponent / Coefficient 1 0.167194095812E+01 0.750349123275E+00 1 0.298572576521E+02 0.203697409473E+00 1 0.399453156703E+03 0.346783255074E-01 1 0.143533547208E+04 0.105768861264E-01 1 0.809523771040E+04 0.698255620929E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BROMINE [Ar]3D(10)4S(2)4P(5) 2P Z=35 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.17840505E+05 0.26912016E+04 0.61113589E+03 0.16490248E+03 0.17120684E-01 0.12002863E+00 0.43731051E+00 0.55795922E+00 Function: 2 1 2 3 0.24800953E+03 0.27526132E+02 0.11715350E+02 -0.10985220E+00 0.65476737E+00 0.41621736E+00 Function: 3 1 2 0.23708456E+02 0.27585310E+01 0.22650147E+00 -0.10882071E+01 Function: 4 1 2 0.32003940E+00 0.11588670E+00 0.77583753E+00 0.25745995E+00 >>>Symmetry p Function: 5 1 2 3 4 0.75827698E+03 0.17802877E+03 0.55250877E+02 0.18832923E+02 0.27660351E-01 0.18019182E+00 0.50767560E+00 0.45370595E+00 Function: 6 1 2 0.73705426E+01 0.24432082E+01 0.47640984E+00 0.60823546E+00 Function: 7 1 2 0.15503558E+00 0.51810540E+00 0.58908919E+00 0.51106020E+00 >>>Symmetry d Function: 8 1 2 3 0.34040909E+02 0.89190786E+01 0.24312513E+01 0.14927322E+00 0.51122726E+00 0.57683657E+00 ** HF RESULTS ** Electronic Energy : -0.256896876272047240D+04 Total Potential Energy: -0.513818118221232640D+04 Kinetic Energy : 0.256921241949185360D+04 One Electron Potential: 0.175680786074314540D+03 Virial : -0.199990516285475960D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.48936013E+03 -0.65103260E+02 -0.97679060E+01 -0.97285164E+00 LCAO coefficients 0.98909811E+00 -0.34093026E+00 0.13896876E+00 0.47396065E-01 0.35066237E-01 0.10406021E+01 -0.47758894E+00 -0.10590152E+00 0.89812421E-02 -0.15987123E-01 -0.10684995E+01 -0.58724800E+00 0.20010049E-02 -0.12203649E-02 0.52854780E-01 -0.11211771E+01 >>>Symmetry p Orbital Energies -0.58483590E+02 -0.73964732E+01 -0.44608320E+00 LCAO coefficients -0.98728849E+00 0.43559457E+00 0.11080166E+00 -0.32604319E-01 -0.10704174E+01 -0.34464953E+00 0.34878749E-02 -0.30995288E-01 0.10408451E+01 >>>Symmetry d Orbital Energies -0.30403339E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.637775549E-01-0.447403474E-01 0.756222086E-01-0.185128528E-01 0.635625931E-01 0.849650043E-01-0.495988209E-02 0.105476291E-01 0.687967046E-01 0.719906934E-01 0.201379205E+00-0.159737571E+00 0.213573000E+00 0.271409922E-01-0.911570791E-01 0.154932294E+00 0.285714286E+00