------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.005541932993240 # Functions: 4 PQN / Exponent / Coefficient 1 0.630553641999E+01 0.395500421392E+00 1 0.334230771034E+00 0.516912377231E+00 1 0.121409292169E+03 0.764819814552E-01 1 0.663530875228E+03 0.111052199211E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ARGON [Ne]3S(2)3P(6) 1S Z=18 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 3 2 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.44378323E+04 0.67001156E+03 0.15172758E+03 0.40654085E+02 0.18183136E-01 0.12649774E+00 0.44925327E+00 0.54200350E+00 Function: 2 1 2 3 0.60986026E+02 0.62494056E+01 0.25491462E+01 -0.99350189E-01 0.61101801E+00 0.45771602E+00 Function: 3 1 2 0.52285288E+00 0.18763493E+00 0.70687075E+00 0.33282983E+00 >>>Symmetry p Function: 4 1 2 3 4 0.15513846E+03 0.35827861E+02 0.10701764E+02 0.34414253E+01 0.32930929E-01 0.19921343E+00 0.51054702E+00 0.44594319E+00 Function: 5 1 2 0.95395079E+00 0.25707116E+00 0.48213552E+00 0.63172707E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.526190412185023760D+03 Total Potential Energy: -0.105190121986891940D+04 Kinetic Energy : 0.525710807683895840D+03 One Electron Potential: 0.696330443332302320D+02 Virial : -0.200091229720621640D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.11841690E+03 -0.12301026E+02 -0.12558811E+01 LCAO coefficients 0.99174838E+00 0.30829387E+00 -0.84033332E-01 0.30452212E-01 -0.10310292E+01 0.56422048E+00 -0.61311237E-02 -0.16107439E-01 -0.11336292E+01 >>>Symmetry p Orbital Energies -0.95492079E+01 -0.57566040E+00 LCAO coefficients -0.99392207E+00 -0.29382429E+00 -0.22247217E-01 0.10362041E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.120630174E+00-0.744605300E-01 0.153588146E+00 0.187147289E-01-0.138488058E+00 0.142823572E+00 0.358071264E+00-0.188233284E+00 0.358071264E+00