------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000575712073787 # Functions: 5 PQN / Exponent / Coefficient 1 0.629907895235E+00 0.626300695334E+00 1 0.118780610946E+02 0.300228699788E+00 1 0.118556379886E+03 0.368220149283E-01 1 0.351830872251E+03 0.324735092223E-01 1 0.169802665106E+04 0.417508072764E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CHROMIUM [Ar]4S(2)3D(4) 5D Z=24 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.30000000E+00 kdd2= -.50000000E-01 kdd4= -.50000000E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.27982944E+04 0.42313696E+03 0.92438861E+02 0.63823795E-01 0.37708397E+00 0.68098885E+00 Function: 2 1 2 3 0.12028056E+03 0.26037271E+02 0.78441725E+01 -0.11777900E+00 0.10143112E+00 0.95719814E+00 Function: 3 1 2 3 0.77932757E+01 0.24971961E+01 0.80514189E+00 -0.28885671E+00 0.33511468E+00 0.85024810E+00 Function: 4 1 2 0.70392056E+00 0.86161953E-01 -0.23225077E+00 0.10936713E+01 Function: 5 1 0.32198819E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.12028056E+03 0.26037271E+02 0.78441725E+01 0.13987818E+00 0.55598345E+00 0.47481835E+00 Function: 7 1 2 3 0.77932757E+01 0.24971961E+01 0.80514189E+00 0.22184709E-01 0.46162500E+00 0.61453861E+00 Function: 8 1 2 0.70392056E+00 0.86161953E-01 0.17996448E-03 0.99994476E+00 Function: 9 1 0.32198819E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.96253386E+01 0.23622643E+01 0.26559591E+00 0.85215568E+00 Function: 11 1 0.57709440E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.103816711379702800E+04 Total Potential Energy: -0.207589253879889040E+04 Kinetic Energy : 0.103772542500186260E+04 One Electron Potential: 0.102811820329210440E+03 Virial : -0.200042563165990160E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.21911371E+03 -.26285273E+02 -.34610936E+01 -.23187690E+00 LCAO Coefficients .98540126E+00 -.30928349E+00 -.11289187E+00 .24590555E-01 .52597665E-01 .10157441E+01 .43347200E+00 -.88218974E-01 -.12053526E-01 .46973902E-01 -.10631307E+01 .29628341E+00 .44211202E-02 -.11618453E-01 -.31392014E-01 -.61591796E+00 -.22084759E-02 .62076976E-02 .13560608E-01 -.45554094E+00 >>>Symmetry p Orbital Energies -.22182251E+02 -.22047718E+01 LCAO Coefficients -.98651782E+00 -.38336227E+00 -.38983147E-01 .10491742E+01 .74168583E-02 .49027798E-01 -.39666022E-02 -.20514132E-01 >>>Symmetry d Orbital Energies -.51747592E+00 LCAO Coefficients -.59261729E+00 -.60316890E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.900017663E-01-0.522379800E-01 0.102515255E+00 0.168164624E-01-0.733159579E-01 0.101698555E+00-0.608648021E-03 0.485987625E-02-0.249519193E-01 0.317079110E-01 -0.280484337E-02 0.870912833E-02-0.248446175E-01 0.466780446E-01 0.173120712E-01 0.280046012E+00-0.181878113E+00 0.275571539E+00-0.130561355E-01 0.255747839E-01 0.614683696E-03 0.588873396E-02-0.106841335E-01-0.517591225E-03 0.109140886E-03 0.585325412E-01 0.119149438E+00 0.606354529E-01