------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000922271689570 # Functions: 5 PQN / Exponent / Coefficient 1 0.863214288165E+00 0.669888092161E+00 1 0.157343075631E+02 0.265272450075E+00 1 0.157745728543E+03 0.340341355369E-01 1 0.465502024239E+03 0.272601152380E-01 1 0.220876660673E+04 0.354520698802E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** COBALT [Ar]4S(2)3D(7) 4F Z=27 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.85714286E-01 kdd2= -.14493961E-01 kdd4= -.28321533E-02 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.35647622E+04 0.53939085E+03 0.11804489E+03 0.63486603E-01 0.37581812E+00 0.68212174E+00 Function: 2 1 2 3 0.15543825E+03 0.33815614E+02 0.10333234E+02 -0.11098672E+00 0.96767416E-01 0.95899212E+00 Function: 3 1 2 3 0.10381524E+02 0.33827143E+01 0.10769539E+01 -0.29226218E+00 0.34325073E+00 0.84696344E+00 Function: 4 1 2 0.90901555E+00 0.10504056E+00 -0.21745992E+00 0.10849985E+01 Function: 5 1 0.37256576E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.15543825E+03 0.33815614E+02 0.10333234E+02 0.14206416E+00 0.56344387E+00 0.46302443E+00 Function: 7 1 2 3 0.10381524E+02 0.33827143E+01 0.10769539E+01 0.26313261E-01 0.47691704E+00 0.59915428E+00 Function: 8 1 2 0.90901555E+00 0.10504056E+00 0.22844284E-03 0.99993374E+00 Function: 9 1 0.37256576E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.13740698E+02 0.34089829E+01 0.27095498E+00 0.84734206E+00 Function: 11 1 0.81864095E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.137457769981106980E+04 Total Potential Energy: -0.275044072658591760E+04 Kinetic Energy : 0.137586302677484780E+04 One Electron Potential: 0.121611644193308320E+03 Virial : -0.199906580310774760E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.28115569E+03 -.34636437E+02 -.44424077E+01 -.25324513E+00 LCAO Coefficients .98453239E+00 -.32202171E+00 -.12030725E+00 .24227093E-01 .53572912E-01 .10182215E+01 .44751654E+00 -.84095845E-01 -.12259332E-01 .47807285E-01 -.10672025E+01 .27585938E+00 .39852688E-02 -.10422367E-01 -.32776213E-01 -.59438863E+00 -.19023570E-02 .53527841E-02 .14296806E-01 -.47677898E+00 >>>Symmetry p Orbital Energies -.29842355E+02 -.29160079E+01 LCAO Coefficients -.98600309E+00 -.39776883E+00 -.39123428E-01 .10557946E+01 .63345222E-02 .42914283E-01 -.33006432E-02 -.18030648E-01 >>>Symmetry d Orbital Energies -.56835023E+00 LCAO Coefficients -.60144786E+00 -.59815385E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.805972433E-01-0.490403030E-01 0.923695015E-01 0.159423377E-01-0.670767078E-01 0.901818874E-01-0.470701937E-03 0.369169493E-02-0.191905107E-01 0.262590100E-01 -0.249890710E-02 0.768023611E-02-0.217040474E-01 0.419051915E-01 0.168559160E-01 0.251204921E+00-0.169505051E+00 0.248051750E+00-0.103625880E-01 0.200270401E-01 0.418169311E-03 0.463398863E-02-0.840334611E-02-0.353191269E-03 0.746663396E-04 0.937843215E-01 0.186541367E+00 0.927598581E-01