------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001721652474629 # Functions: 7 PQN / Exponent / Coefficient 1 0.113874138423E+02 0.316474134924E+00 1 0.116973037595E+01 0.384412166876E+00 1 0.996283885914E+02 0.106428447057E+00 1 0.113985897262E+04 0.207127969371E-01 1 0.396923921699E+04 0.587283909533E-02 1 0.123786152795E+00 0.165701288865E+00 1 0.220378368040E+05 0.398326246088E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BARIUM [Xe]6S(2) 1S Z=56 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 6 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.71305240E+04 0.47302746E+05 0.16205014E+04 0.43806111E+03 0.11626868E+00 0.16523503E-01 0.43022535E+00 0.56753064E+00 Function: 2 1 2 3 0.65298692E+03 0.75492961E+02 0.33331533E+02 -0.11446234E+00 0.65576337E+00 0.41556525E+00 Function: 3 1 2 0.64321081E+02 0.10078639E+02 0.27515069E+00 -0.11297466E+01 Function: 4 1 2 0.11939183E+02 0.19682148E+01 -0.31330444E+00 0.11493626E+01 Function: 5 1 2 0.22643725E+01 0.30819096E+00 -0.28391248E+00 0.11188917E+01 Function: 6 1 2 0.10714620E-01 0.33109405E-01 0.16250328E+00 0.86566589E+00 >>>Symmetry p Function: 7 1 2 3 4 0.22357862E+04 0.52733272E+03 0.16605057E+03 0.58198588E+02 0.24130783E-01 0.16373368E+00 0.49087158E+00 0.48022379E+00 Function: 8 1 2 0.24959195E+02 0.99025680E+01 0.46842307E+00 0.59286532E+00 Function: 9 1 2 0.40042556E+01 0.16522951E+01 0.53383268E+00 0.52355378E+00 Function: 10 1 2 0.54549398E+00 0.20243120E+00 0.56876526E+00 0.50170885E+00 >>>Symmetry d Function: 11 1 2 3 4 0.27753248E+03 0.81258505E+02 0.28993956E+02 0.10666567E+02 0.37033763E-01 0.21537892E+00 0.52374010E+00 0.42888304E+00 Function: 12 1 2 0.54549210E+01 0.17389062E+01 0.48952216E+00 0.63281981E+00 ** HF RESULTS ** Electronic Energy : -0.787728928108261760D+04 Total Potential Energy: -0.157552976411184500D+05 Kinetic Energy : 0.787800836003583200D+04 One Electron Potential: 0.333255630580228120D+03 Virial : -0.199990872325588480D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.13202900E+04 -0.20701576E+03 -0.45187804E+02 -0.95042087E+01 -0.14942031E+0 LCAO coefficients -0.98734896E+00 0.35398791E+00 -0.16210422E+00 -0.75959778E-01 -0.30033488E-0 -0.40013692E-01 -0.10422587E+01 0.56868388E+00 0.28481655E+00 0.11055175E+0 -0.12482519E-01 0.16798015E-01 0.10949436E+01 0.70478762E+00 0.30413500E+0 -0.44410291E-02 0.17528860E-02 -0.74010584E-01 0.11265881E+01 0.60391159E+0 0.14900436E-02 -0.45897033E-03 0.12303405E-01 0.51251553E-01 -0.10928972E+0 -0.35566183E-03 0.10536537E-03 -0.26989096E-02 -0.72213571E-02 -0.36432233E-0 >>>Symmetry p Orbital Energies -0.19499911E+03 -0.39968886E+02 -0.75018744E+01 -0.88923338E+00 LCAO coefficients -0.97879940E+00 -0.51853857E+00 -0.24268030E+00 -0.86686537E-01 -0.47995264E-01 0.10829018E+01 0.74149600E+00 0.28457487E+00 0.89704310E-02 0.49847665E-01 -0.11732437E+01 -0.62885289E+00 -0.22069752E-02 -0.66292108E-02 -0.23441587E-01 0.11253167E+01 >>>Symmetry d Orbital Energies -0.30355291E+02 -0.39267688E+01 LCAO coefficients -0.98747801E+00 -0.42447568E+00 -0.32877879E-01 0.10743423E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.404713641E-01-0.319163709E-01 0.537640163E-01-0.159167033E-01 0.602028507E-01 0.642569670E-01-0.628331529E-02 0.248326259E-01 0.650665666E-01 0.592285245E-01 0.218622002E-02-0.819194770E-02-0.244871354E-01-0.488124511E-01 0.548497232E-01 -0.555230757E-03 0.163870029E-02 0.690864189E-02 0.891955763E-02-0.438788618E-01 0.451260555E-01 0.138572013E+00-0.154106549E+00 0.193476327E+00 0.652731475E-01 -0.213291784E+00 0.190127359E+00-0.184849955E-01 0.633818925E-01-0.145822766E+00 0.135743153E+00 0.206302220E+00-0.151273576E+00 0.206302220E+00