------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001068562378311 # Functions: 6 PQN / Exponent / Coefficient 1 0.568491786936E+01 0.411630819413E+00 1 0.433662098119E+00 0.415093792398E+00 1 0.594941112089E+02 0.139648400081E+00 1 0.171579793601E+05 0.345004651170E-03 1 0.764278330890E+03 0.271385597513E-01 1 0.293134558925E+04 0.614342370433E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** RHODIUM [Kr]5S(1)4D(8) 4F Z=45 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 0.30264328E+05 0.45575594E+04 0.10335062E+04 0.27874253E+03 0.16664367E-01 0.11739457E+00 0.43299525E+00 0.56427100E+00 Function: 2 1 2 3 0.41660187E+03 0.47386141E+02 0.20547933E+02 -0.11253907E+00 0.65574440E+00 0.41560880E+00 Function: 3 1 2 0.40386704E+02 0.56281502E+01 0.25195396E+00 -0.11105757E+01 Function: 4 1 2 0.67242901E+01 0.86421643E+00 -0.26727575E+00 0.11084341E+01 Function: 5 1 2 0.90491783E-01 0.36957758E-01 0.38782398E+00 0.64553832E+00 >>>Symmetry p Function: 6 1 2 3 4 0.13889291E+04 0.32610074E+03 0.10162780E+03 0.35036959E+02 0.24766931E-01 0.16719851E+00 0.49640624E+00 0.47460965E+00 Function: 7 1 2 0.14474167E+02 0.53686085E+01 0.46742861E+00 0.60217494E+00 Function: 8 1 2 0.17596269E+01 0.61142952E+00 -0.56192099E+00 -0.51750329E+00 >>>Symmetry d Function: 9 1 2 3 0.79218865E+02 0.21759331E+02 0.66732830E+01 0.12621532E+00 0.49468357E+00 0.58103891E+00 Function: 10 1 2 3 0.31353809E+01 0.10071492E+01 0.29082626E+00 0.23138223E+00 0.55486383E+00 0.44643859E+00 ** HF RESULTS ** Electronic Energy : -0.468062090547792560D+04 Total Potential Energy: -0.936255966558255360D+04 Kinetic Energy : 0.468193876010462880D+04 One Electron Potential: 0.247873057564910840D+03 Virial : -0.199971852373680480D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.83286997E+03 -0.12143367E+03 -0.22782790E+02 -0.34656754E+01 -0.21214418E+0 LCAO coefficients 0.98812872E+00 0.34847770E+00 0.15232773E+00 -0.62196635E-01 -0.13333512E-0 0.37881289E-01 -0.10414501E+01 -0.53130840E+00 0.23521987E+00 0.64162788E-0 0.10610439E-01 0.16440443E-01 -0.10902720E+01 0.57556595E+00 0.10510147E+0 0.31748202E-02 0.15257220E-02 0.60635635E-01 0.10876601E+01 0.44047245E+0 -0.58614265E-03 -0.22623167E-03 -0.63134639E-02 0.35694538E-01 -0.10694125E+0 >>>Symmetry p Orbital Energies -0.11230335E+03 -0.19102430E+02 -0.22596615E+01 LCAO coefficients -0.98231124E+00 0.48535209E+00 0.18938854E+00 -0.41853918E-01 -0.10796003E+01 -0.58278435E+00 -0.61855547E-02 0.37502256E-01 -0.11176897E+01 >>>Symmetry d Orbital Energies -0.12221579E+02 -0.42102332E+00 LCAO coefficients -0.98648761E+00 -0.29613248E+00 -0.51247050E-01 0.10287011E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.499998276E-01-0.374649953E-01 0.633657227E-01-0.165656894E-01 0.623384078E-01 0.678166813E-01-0.512711282E-02 0.210031386E-01 0.518325942E-01 0.570534004E-01 0.292417369E-03-0.198616691E-02-0.255825749E-02-0.175186553E-01 0.254727064E-01 0.164849338E+00-0.158198762E+00 0.200923485E+00-0.499732462E-01 0.162971596E+00 0.166756646E+00 0.231847413E+00-0.858448327E-01 0.188712677E+00