------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000857109238233 # Functions: 6 PQN / Exponent / Coefficient 1 0.521240141600E+01 0.422992661868E+00 1 0.395841321465E+00 0.397226356684E+00 1 0.553161508570E+02 0.144623336040E+00 1 0.141451592474E+05 0.469783120135E-03 1 0.681993977054E+03 0.271702659570E-01 1 0.246399518743E+04 0.751759633095E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** RUTHENIUM [Kr]5S(1)4D(7) 5F Z=44 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.28872925E+05 0.43488253E+04 0.98628884E+03 0.26601578E+03 0.16700962E-01 0.11760174E+00 0.43333887E+00 0.56377167E+00 Function: 2 1 2 3 0.39776543E+03 0.45166368E+02 0.19552375E+02 -0.11233074E+00 0.65546107E+00 0.41588389E+00 Function: 3 1 2 0.38483168E+02 0.52971458E+01 0.24986562E+00 -0.11088038E+01 Function: 4 1 2 0.62775928E+01 0.80005497E+00 -0.26294298E+00 0.11063817E+01 Function: 5 1 2 0.80847267E-01 0.32273667E-01 0.51358318E+00 0.52385172E+00 >>>Symmetry p Function: 6 1 2 3 4 0.12892584E+04 0.30376844E+03 0.95059437E+02 0.32874862E+02 0.25818638E-01 0.17161052E+00 0.49944252E+00 0.46700862E+00 Function: 7 1 2 0.13650958E+02 0.50301921E+01 0.46813130E+00 0.60232858E+00 Function: 8 1 2 0.16050205E+01 0.55766481E+00 -0.56477800E+00 -0.51461501E+00 >>>Symmetry d Function: 9 1 2 3 0.74127953E+02 0.20290580E+02 0.61792662E+01 0.12738486E+00 0.49552460E+00 0.58107250E+00 Function: 10 1 2 3 0.28497431E+01 0.91200289E+00 0.26195684E+00 0.22361205E+00 0.55087497E+00 0.45873412E+00 ** HF RESULTS ** Electronic Energy : -0.443650171402036160D+04 Total Potential Energy: -0.887394583276808960D+04 Kinetic Energy : 0.443744411874772800D+04 One Electron Potential: 0.240274267300636080D+03 Virial : -0.199978762442925520D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.79440023E+03 -0.11503539E+03 -0.21319028E+02 -0.32208188E+01 -0.21304686E+0 LCAO coefficients 0.98820598E+00 0.34786486E+00 0.15122654E+00 -0.61100326E-01 -0.13674248E-0 0.37670078E-01 -0.10413488E+01 -0.52701725E+00 0.22965030E+00 0.65478887E-0 0.10478025E-01 0.16440292E-01 -0.10887448E+01 0.56745775E+00 0.10767608E+0 0.31321386E-02 0.15299467E-02 0.60694703E-01 0.10841677E+01 0.46148986E+0 -0.60758809E-03 -0.23906182E-03 -0.67493633E-02 0.36459749E-01 -0.10767224E+0 >>>Symmetry p Orbital Energies -0.10616066E+03 -0.17773143E+02 -0.20709987E+01 LCAO coefficients -0.98314821E+00 0.48170359E+00 0.18459040E+00 -0.40056906E-01 -0.10791853E+01 -0.56855017E+00 -0.57755506E-02 0.37134084E-01 -0.11121398E+01 >>>Symmetry d Orbital Energies -0.11148411E+02 -0.38612429E+00 LCAO coefficients -0.98718794E+00 -0.28444389E+00 -0.50602084E-01 0.10261032E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.511026011E-01-0.381092045E-01 0.644752973E-01-0.167256100E-01 0.628094568E-01 0.687977593E-01-0.514474534E-02 0.209659980E-01 0.521856348E-01 0.584364530E-01 0.311792323E-03-0.209956442E-02-0.272192875E-02-0.190301513E-01 0.264109457E-01 0.168094414E+00-0.159658485E+00 0.203112911E+00-0.495612211E-01 0.161581103E+00 0.168854609E+00 0.234358150E+00-0.701610836E-01 0.168086823E+00