------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001844344904672 # Functions: 6 PQN / Exponent / Coefficient 1 0.952001650649E+01 0.344614693286E+00 1 0.722299115424E+00 0.513296034215E+00 1 0.881940625179E+02 0.113815833668E+00 1 0.106025797623E+04 0.224156168634E-01 1 0.387348255184E+04 0.551256371806E-02 1 0.218475287056E+05 0.345258250321E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** IODINE [Kr]4D(10)5P(5) 2P Z=53 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.42266826E+05 0.63689032E+04 0.14463305E+04 0.39081324E+03 0.16561627E-01 0.11660920E+00 0.43109167E+00 0.56649395E+00 Function: 2 1 2 3 0.58286273E+03 0.67149143E+02 0.29525350E+02 -0.11399898E+00 0.65624775E+00 0.41507873E+00 Function: 3 1 2 0.57250293E+02 0.87070787E+01 0.26934264E+00 -0.11246966E+01 Function: 4 1 2 0.10483810E+02 0.16008452E+01 -0.29905087E+00 0.11356832E+01 Function: 5 1 2 0.25202067E+00 0.10179444E+00 -0.70051521E+00 -0.33111173E+00 >>>Symmetry p Function: 6 1 2 3 4 0.19923665E+04 0.46856379E+03 0.14691838E+03 0.51246483E+02 0.24140721E-01 0.16433721E+00 0.49265768E+00 0.47883739E+00 Function: 7 1 2 0.21768159E+02 0.84911166E+01 0.47036714E+00 0.59305259E+00 Function: 8 1 2 0.32832109E+01 0.12925537E+01 0.54237302E+00 0.52079441E+00 Function: 9 1 2 0.36083912E+00 0.11611492E+00 0.52344260E+00 0.56665749E+00 >>>Symmetry d Function: 10 1 2 3 4 0.23132048E+03 0.67568313E+02 0.23975172E+02 0.87532774E+01 0.40361855E-01 0.22755871E+00 0.52936319E+00 0.41333076E+00 Function: 11 1 2 0.43190775E+01 0.13136428E+01 0.48978924E+00 0.64093302E+00 ** HF RESULTS ** Electronic Energy : -0.691229300967955040D+04 Total Potential Energy: -0.138238225071055860D+05 Kinetic Energy : 0.691152949742603600D+04 One Electron Potential: 0.309717137785363880D+03 Virial : -0.200011046936192600D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.11755992E+04 -0.18084845E+03 -0.37855070E+02 -0.71930432E+01 -0.80638662E+0 LCAO coefficients 0.98757031E+00 0.35270822E+00 0.15982964E+00 -0.72566786E-01 0.22722139E-0 0.39404601E-01 -0.10420567E+01 -0.55884621E+00 0.27212577E+00 -0.11421023E+0 0.11832792E-01 0.16778711E-01 -0.10952574E+01 0.67417177E+00 -0.17975615E+0 0.42010049E-02 0.17748974E-02 0.70162371E-01 0.11104004E+01 -0.73412572E+0 0.11510338E-02 0.38567428E-03 0.99065835E-02 -0.47109992E-01 -0.11869769E+0 >>>Symmetry p Orbital Energies -0.16963155E+03 -0.33065536E+02 -0.54285661E+01 -0.39410860E+00 LCAO coefficients -0.97976972E+00 -0.51095115E+00 -0.22894527E+00 -0.66411890E-01 -0.46213316E-01 0.10831627E+01 0.70020546E+00 0.21566668E+00 0.80631656E-02 0.45327659E-01 -0.11583390E+01 -0.47850143E+00 -0.16656772E-02 -0.52870327E-02 -0.20885915E-01 0.10747930E+01 >>>Symmetry d Orbital Energies -0.24249269E+02 -0.23285839E+01 LCAO coefficients -0.98990769E+00 -0.39009267E+00 -0.28495756E-01 0.10636153E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.426802245E-01-0.332294142E-01 0.561071866E-01-0.158836090E-01 0.603058004E-01 0.636539696E-01-0.613360434E-02 0.260467353E-01 0.606639875E-01 0.670518153E-01 -0.156195554E-02 0.881903906E-02 0.128887554E-01 0.618701826E-01 0.532540825E-01 0.144578622E+00-0.154054918E+00 0.192953753E+00 0.590078045E-01-0.192078808E+00 0.173736448E+00-0.114039402E-01 0.391449126E-01-0.916154945E-01 0.109032108E+00 0.213601798E+00-0.145924667E+00 0.213601798E+00