------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001254045025632 # Functions: 5 PQN / Exponent / Coefficient 1 0.104150266734E+01 0.693801714403E+00 1 0.185816597340E+02 0.246153366992E+00 1 0.189551520528E+03 0.328517679045E-01 1 0.558522344166E+03 0.240434816326E-01 1 0.261091886572E+04 0.314966906971E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** COPPER [Ar]4S(1)3D(10) 2D Z=29 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -0.22222222E-01 kdd2= 0.70546737E-03 kdd4= 0.70546737E- ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.41343022E+04 0.62549122E+03 0.13695556E+03 0.63187801E-01 0.37484481E+00 0.68310022E+00 Function: 2 1 2 3 0.18149603E+03 0.39574312E+02 0.12162464E+02 -0.11131984E+00 0.94486789E-01 0.96087902E+00 Function: 3 1 2 3 0.12351115E+02 0.40496510E+01 0.12792254E+01 -0.29222306E+00 0.34299086E+00 0.84794627E+00 Function: 4 1 2 0.10482999E+01 0.11711802E+00 -0.20549809E+00 0.10791586E+01 Function: 5 1 0.40544987E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.18149603E+03 0.39574312E+02 0.12162464E+02 0.14308444E+00 0.56775610E+00 0.45671411E+00 Function: 7 1 2 3 0.12351115E+02 0.40496510E+01 0.12792254E+01 0.27727135E-01 0.48352442E+00 0.59297788E+00 Function: 8 1 2 0.10482999E+01 0.11711802E+00 0.19849001E-03 0.99994433E+00 Function: 9 1 0.40544987E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.16759376E+02 0.41789769E+01 0.27411255E+00 0.84462449E+00 Function: 11 1 0.99432704E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.163078075243616460E+04 Total Potential Energy: -0.326349843725035560E+04 Kinetic Energy : 0.163271768481419100E+04 One Electron Potential: 0.134799860627364980E+03 Virial : -0.199881367587547960E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.32682002E+03 -0.40792125E+02 -0.51419931E+01 -0.26599780E+00 LCAO coefficients 0.98426510E+00 -0.32481728E+00 -0.12249597E+00 0.23548273E-01 0.54072783E-01 0.10186913E+01 0.45406274E+00 -0.80926694E-01 -0.12386497E-01 0.47771555E-01 -0.10693723E+01 0.26499705E+00 0.37611238E-02 -0.96825561E-02 -0.33708992E-01 -0.58330568E+00 -0.17563533E-02 0.48950307E-02 0.14894938E-01 -0.48768834E+00 >>>Symmetry p Orbital Energies -0.35531443E+02 -0.34285011E+01 LCAO coefficients -0.98583143E+00 -0.40454177E+00 -0.38991660E-01 0.10590589E+01 0.57342891E-02 0.40055388E-01 -0.29552909E-02 -0.16960612E-01 >>>Symmetry d Orbital Energies -0.58698399E+00 LCAO coefficients -0.60634184E+00 -0.59529881E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.751616438E-01-0.462335352E-01 0.864398614E-01 0.151069501E-01-0.633121028E-01 0.838769672E-01-0.380637421E-03 0.306742646E-02-0.164187534E-01 0.235510146E-01 -0.229344768E-02 0.705128224E-02-0.199873942E-01 0.391607293E-01 0.164199191E-01 0.234934686E+00-0.161376970E+00 0.232370908E+00-0.904432545E-02 0.174610034E-01 0.338755073E-03 0.404470117E-02-0.738498814E-02-0.288128432E-03 0.613233300E-04 0.114098409E+00 0.224040772E+00 0.109980209E+00