------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001106426131837 # Functions: 3 PQN / Exponent / Coefficient 1 0.135699967306E+00 0.571835883352E+00 1 0.473355753370E+01 0.374284488328E+00 1 0.281057000760E+02 0.538796283194E-01 Fitting Quadratic Error: 0.000009475857269 # Functions: 4 PQN / Exponent / Coefficient 1 0.106179938811E+00 0.528449705184E+00 1 0.278210824211E+01 0.264616873327E+00 1 0.881861287735E+01 0.184003680347E+00 1 0.442123278065E+02 0.229297411428E-01 Fitting Quadratic Error: 0.000006352242381 # Functions: 5 PQN / Exponent / Coefficient 1 0.103705986845E+00 0.523598684316E+00 1 0.248484946542E+01 0.232948791421E+00 1 0.759643320285E+01 0.209795004963E+00 1 0.272373284339E+02 0.235938920720E-01 1 0.561568403181E+02 0.100636272281E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BERYLLIUM 1S(2)2S(2) 1S Z=4 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 3 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.71887600E+02 0.10728900E+02 0.22220500E+01 0.64426310E-01 0.36609606E+00 0.69593411E+00 Function: 2 1 2 0.12954800E+01 0.26888100E+00 -0.42106407E+00 0.12240702E+01 Function: 3 1 0.77350100E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.144868202395619340E+02 Total Potential Energy: -0.289648813131199560E+02 Kinetic Energy : 0.144780610735580220E+02 One Electron Potential: 0.836591146230343040E+01 Virial : -0.200060499579048640E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.46883834E+01 -.30564390E+00 LCAO Coefficients -.99280988E+00 .21571246E+00 -.76425069E-01 -.22934151E+00 .28726751E-01 -.82234818E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.516101658E+00 0.264037438E-01 0.292191585E-01-0.205910947E+00 0.186403125E+00 0.338540875E+00