------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004134433442351 # Functions: 3 PQN / Exponent / Coefficient 1 0.762074105002E+00 0.811013975069E+00 1 0.262648327189E+02 0.164427065864E+00 1 0.149778953630E+03 0.245589590668E-01 Fitting Quadratic Error: 0.000601811807686 # Functions: 4 PQN / Exponent / Coefficient 1 0.682779689381E+00 0.780454947555E+00 1 0.116374633083E+02 0.104755334431E+00 1 0.431734368562E+02 0.103846973397E+00 1 0.232264884771E+03 0.109427446196E-01 Fitting Quadratic Error: 0.000018524436762 # Functions: 5 PQN / Exponent / Coefficient 1 0.403761241587E+00 0.442000819559E+00 1 0.119063764575E+01 0.357231943819E+00 1 0.162798176665E+02 0.110774267548E+00 1 0.501098027606E+02 0.807137020413E-01 1 0.251003400922E+03 0.927926703312E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** FLUORINE 1S(2)2S(2)2P(5) 2P Z=9 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 3 2 Vector Coupling Coefficients: kpp0= -.66666667E-01 kpp2= .53333333E-02 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.41380100E+03 0.62244600E+02 0.13434000E+02 0.58548303E-01 0.34930802E+00 0.70963204E+00 Function: 2 1 2 0.97775900E+01 0.20861700E+01 -0.40732628E+00 0.12231378E+01 Function: 3 1 0.48238300E+00 0.10000000E+01 >>>Symmetry p Function: 4 1 2 0.97775900E+01 0.20861700E+01 0.24668000E+00 0.85232101E+00 Function: 5 1 0.48238300E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.988442295436556320E+02 Total Potential Energy: -0.197378833895657080E+03 Kinetic Energy : 0.985346043520014720E+02 One Electron Potential: 0.263669041333026640E+02 Virial : -0.200314229902977120E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.26216698E+02 -.15250659E+01 LCAO Coefficients -.98166470E+00 .25767304E+00 -.92219669E-01 -.26092035E+00 .23397594E-01 -.81284675E+00 >>>Symmetry p Orbital Energies -.68748921E+00 LCAO Coefficients -.56077257E+00 -.59822268E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.228902441E+00 0.103540682E-01 0.170186438E-01-0.103296572E+00 0.933024631E-01 0.146948287E+00 0.174703262E+00 0.372740967E+00 0.198816878E+00