------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000789798735719 # Functions: 5 PQN / Exponent / Coefficient 1 0.780550648893E+00 0.656325914421E+00 1 0.143690208847E+02 0.275957456626E+00 1 0.140768066997E+03 0.342536636515E-01 1 0.418210391575E+03 0.296403408316E-01 1 0.200974777906E+04 0.382262446941E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** IRON [Ar]4S(2)3D(6) 5D Z=26 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.13333333E+00 kdd2= -.22222222E-01 kdd4= -.22222222E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.32991837E+04 0.49908856E+03 0.10916137E+03 0.63585900E-01 0.37620160E+00 0.68178450E+00 Function: 2 1 2 3 0.14346517E+03 0.31168575E+02 0.94836124E+01 -0.11055172E+00 0.96846809E-01 0.95879744E+00 Function: 3 1 2 3 0.94645649E+01 0.31003734E+01 0.98649301E+00 -0.29205552E+00 0.33752359E+00 0.85194163E+00 Function: 4 1 2 0.85341234E+00 0.98812218E-01 -0.22794411E+00 0.10882874E+01 Function: 5 1 0.36442138E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.14346517E+03 0.31168575E+02 0.94836124E+01 0.14110061E+00 0.56038737E+00 0.46764435E+00 Function: 7 1 2 3 0.94645649E+01 0.31003734E+01 0.98649301E+00 0.23762013E-01 0.46891128E+00 0.60831127E+00 Function: 8 1 2 0.85341234E+00 0.98812218E-01 -0.42626521E-03 0.10001238E+01 Function: 9 1 0.36442138E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.12354489E+02 0.30556053E+01 0.26861099E+00 0.84927167E+00 Function: 11 1 0.73859089E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.125621829028433960E+04 Total Potential Energy: -0.251347542191644640E+04 Kinetic Energy : 0.125725713163210680E+04 One Electron Potential: 0.115228116849071020E+03 Virial : -0.199917372403653120E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.25960666E+03 -.31730943E+02 -.41037953E+01 -.24623664E+00 LCAO Coefficients .98467543E+00 -.32041983E+00 -.11899283E+00 .24520333E-01 .53326926E-01 .10178544E+01 .44364819E+00 -.86046752E-01 -.12153300E-01 .47961525E-01 -.10659484E+01 .28013520E+00 .41557552E-02 -.11084336E-01 -.33603221E-01 -.58941606E+00 -.20378104E-02 .58426906E-02 .14887058E-01 -.47963713E+00 >>>Symmetry p Orbital Energies -.27168418E+02 -.26688377E+01 LCAO Coefficients -.98612104E+00 -.39327709E+00 -.39200704E-01 .10536347E+01 .67935766E-02 .45614553E-01 -.36232731E-02 -.19488050E-01 >>>Symmetry d Orbital Energies -.56060409E+00 LCAO Coefficients -.59814642E+00 -.59999081E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.836165465E-01-0.505433665E-01 0.956230127E-01 0.163652837E-01-0.690524673E-01 0.936284362E-01-0.432372985E-03 0.380749272E-02-0.199813868E-01 0.268215848E-01 -0.267861704E-02 0.826371865E-02-0.230657055E-01 0.434049754E-01 0.177162835E-01 0.260100365E+00-0.173406343E+00 0.256542165E+00-0.113715913E-01 0.220591208E-01 0.490809265E-03 0.518639519E-02-0.941134642E-02-0.421640165E-03 0.906720485E-04 0.825644162E-01 0.165638010E+00 0.830743792E-01