------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004372416026550 # Functions: 5 PQN / Exponent / Coefficient 1 0.143140811371E+01 0.730682514531E+00 1 0.249681967345E+02 0.214075968059E+00 1 0.200920807687E+03 0.267254019639E-01 1 0.651050008210E+03 0.253779203110E-01 1 0.320704635892E+04 0.313819513512E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ARSENIC [Ar]3D(10)4S(2)4P(3) 4S Z=33 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 1 Vector Coupling Coefficients: kpp0= -.33333333E+00 kpp2= -.13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.54076138E+04 0.81817436E+03 0.17926569E+03 0.62601100E-01 0.37277900E+00 0.68518420E+00 Function: 2 1 2 3 0.23777829E+03 0.54256623E+02 0.16328029E+02 -0.11283843E+00 0.87227438E-01 0.96818828E+00 Function: 3 1 2 3 0.17101853E+02 0.58051441E+01 0.19020842E+01 -0.29145368E+00 0.29696189E+00 0.88657910E+00 Function: 4 1 2 0.16754036E+01 0.34165571E+00 -0.50576097E+00 0.12517645E+01 Function: 5 1 0.11363031E+00 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.23777829E+03 0.54256623E+02 0.16328029E+02 0.14967977E+00 0.56232227E+00 0.45932350E+00 Function: 7 1 2 3 0.17101853E+02 0.58051441E+01 0.19020842E+01 0.25685592E-01 0.48339681E+00 0.58878540E+00 Function: 8 1 2 0.16754036E+01 0.34165571E+00 0.25282466E-01 0.98743284E+00 Function: 9 1 0.11363031E+00 0.10000000E+01 >>>Symmetry d Function: 10 1 2 3 0.27437209E+02 0.70840440E+01 0.18558226E+01 0.15449521E+00 0.51143182E+00 0.58219352E+00 ** HF RESULTS ** Electronic Energy : -0.222343533593601600E+04 Total Potential Energy: -0.446322538524190160E+04 Kinetic Energy : 0.223979004930588600E+04 One Electron Potential: 0.161963618353099600E+03 Virial : -0.199269810428216800E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.42944840E+03 -.55944140E+02 -.79512493E+01 -.66829235E+00 LCAO Coefficients .98357370E+00 .32887003E+00 -.12859447E+00 .34800102E-01 .56057592E-01 -.10169438E+01 .47215424E+00 -.12577155E+00 -.13329889E-01 -.50245874E-01 -.10742480E+01 .36527206E+00 .57813184E-02 .14247281E-01 -.34756335E-01 -.46218314E+00 -.25862312E-02 -.70722016E-02 .97979629E-02 -.63115528E+00 >>>Symmetry p Orbital Energies -.49687493E+02 -.57738597E+01 -.35861964E+00 LCAO Coefficients -.98373907E+00 -.42606382E+00 .94012321E-01 -.43269197E-01 .10606269E+01 -.29295303E+00 .11396958E-01 .35835829E-01 .50764001E+00 -.52438136E-02 -.79497199E-02 .61193654E+00 >>>Symmetry d Orbital Energies -.19993177E+01 LCAO Coefficients .10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.662618367E-01-0.417453161E-01 0.773372906E-01 0.146931596E-01-0.609456473E-01 0.781899870E-01-0.150629285E-03 0.333994427E-02-0.160337692E-01 0.130337981E-01 -0.340531106E-02 0.110369188E-01-0.291732132E-01 0.353034036E-01 0.241521028E-01 0.209762200E+00-0.153854453E+00 0.212674981E+00-0.951918206E-03-0.133971030E-01 0.236842341E-01 0.135674254E-01-0.355778636E-01 0.563553048E-01 0.340588839E-01 0.303030303E+00