------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000665291329311 # Functions: 6 PQN / Exponent / Coefficient 1 0.324183215251E+01 0.485062605671E+00 1 0.386851331329E+02 0.172496171463E+00 1 0.480619491974E+03 0.310951240660E-01 1 0.167641318735E+04 0.976008997776E-02 1 0.932419241767E+04 0.674588373583E-03 1 0.265325600846E+00 0.300911420448E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** STRONTIUM [Kr]5S(2) 1S Z=38 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.21296967E+05 0.32094877E+04 0.72763124E+03 0.19609121E+03 0.16886096E-01 0.11873702E+00 0.43554081E+00 0.56084726E+00 Function: 2 1 2 3 0.29380227E+03 0.32958306E+02 0.14126573E+02 -0.11086189E+00 0.65357421E+00 0.41759354E+00 Function: 3 1 2 0.28146292E+02 0.35180659E+01 0.23427737E+00 -0.10958919E+01 Function: 4 1 2 0.38212942E+01 0.43910071E+00 -0.24024653E+00 0.10912962E+01 Function: 5 1 2 0.47894035E-01 0.21427287E-01 0.62116538E+00 0.40659788E+00 >>>Symmetry p Function: 6 1 2 3 4 0.93478030E+03 0.21952665E+03 0.68122249E+02 0.23270300E+02 0.26231442E-01 0.17370197E+00 0.50267186E+00 0.46419010E+00 Function: 7 1 2 0.92996676E+01 0.32282290E+01 0.46826092E+00 0.60990790E+00 Function: 8 1 2 0.84757342E+00 0.29330613E+00 0.53495749E+00 0.54517002E+00 >>>Symmetry d Function: 9 1 2 3 0.44647479E+02 0.11902468E+02 0.33917218E+01 0.14480264E+00 0.51262649E+00 0.56839750E+00 ** HF RESULTS ** Electronic Energy : -0.312757221767048160D+04 Total Potential Energy: -0.625563256035361040D+04 Kinetic Energy : 0.312806034268312960D+04 One Electron Potential: 0.196402374259207480D+03 Virial : -0.199984395281446880D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.58285829E+03 -0.80284129E+02 -0.13376728E+02 -0.18737996E+01 -0.17670705E+0 LCAO coefficients 0.98874032E+00 0.34357623E+00 -0.14348654E+00 0.50897201E-01 -0.12673206E-0 0.36215630E-01 -0.10406561E+01 0.49654644E+00 -0.18803112E+00 0.60170330E-0 0.94076262E-02 0.16380853E-01 0.10805411E+01 -0.47341272E+00 0.94555424E-0 0.25785557E-02 0.14809940E-02 -0.59116201E-01 -0.10516201E+01 0.51086270E+0 -0.57955473E-03 -0.29090058E-03 0.87032027E-02 -0.37957073E-01 -0.10987382E+0 >>>Symmetry p Orbital Energies -0.72921079E+02 -0.10621261E+02 -0.10805635E+01 LCAO coefficients 0.98530061E+00 0.45354929E+00 -0.14606720E+00 0.36575439E-01 -0.10723454E+01 0.45354648E+00 -0.47423015E-02 -0.34885823E-01 -0.10716375E+01 >>>Symmetry d Orbital Energies -0.55037832E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.588942934E-01-0.424544611E-01 0.720953274E-01-0.174112665E-01 0.646882568E-01 0.737361139E-01-0.510084766E-02 0.208078235E-01 0.507711797E-01 0.721257429E-01 0.106009034E-02-0.572326771E-02-0.805561476E-02-0.549372992E-01 0.636180232E-01 0.189135769E+00-0.163127987E+00 0.214257918E+00 0.429587534E-01-0.141726699E+00 0.181523119E+00 0.263157895E+00