------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.079411057367565 # Functions: 3 PQN / Exponent / Coefficient 1 0.475158100057E+00 0.580532559456E+00 1 0.207855997233E+03 0.668948703708E-01 1 0.843576227843E+01 0.352572570174E+00 Fitting Quadratic Error: 0.003282362194042 # Functions: 4 PQN / Exponent / Coefficient 1 0.336158502359E+00 0.516832337152E+00 1 0.631842802169E+01 0.396099561143E+00 1 0.122896985592E+03 0.766564573382E-01 1 0.686772387809E+03 0.104116443668E-01 Fitting Quadratic Error: 0.000090590937359 # Functions: 5 PQN / Exponent / Coefficient 1 0.307533274415E+00 0.499046064516E+00 1 0.574107949611E+01 0.402387624352E+00 1 0.635527454395E+02 0.468434257128E-01 1 0.188164671347E+03 0.459293213620E-01 1 0.925992609354E+03 0.579356405565E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ARGON [Ne]3S(2)3P(6) 1S Z=18 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.15537100E+04 0.23467800E+03 0.51012100E+02 0.64170713E-01 0.37879707E+00 0.67975213E+00 Function: 2 1 2 3 0.70045300E+02 0.16147300E+02 0.45349200E+01 -0.97466140E-01 0.39056916E-01 0.99991641E+00 Function: 3 1 2 0.15420900E+01 0.60726700E+00 -0.17686557E+00 0.11468972E+01 Function: 4 1 0.19537300E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.70045300E+02 0.16147300E+02 0.45349200E+01 0.10761904E+00 0.45957617E+00 0.60004123E+00 Function: 6 1 2 0.15420900E+01 0.60726700E+00 0.25568701E+00 0.78984204E+00 Function: 7 1 0.19537300E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.524342962462798480E+03 Total Potential Energy: -0.104838880607449400E+04 Kinetic Energy : 0.524045843611695680E+03 One Electron Potential: 0.694250519385338000E+02 Virial : -0.200056697110515200E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.11778501E+03 -.12243020E+02 -.12733895E+01 LCAO Coefficients -.98542169E+00 -.31025942E+00 .85022458E-01 -.54424864E-01 .98031649E+00 -.50628556E+00 .17929907E-01 .13698576E+00 .65969892E+00 -.84464720E-02 -.49605663E-01 .47244463E+00 >>>Symmetry p Orbital Energies -.94910018E+01 -.58865976E+00 LCAO Coefficients -.97448284E+00 .29977552E+00 -.76683482E-01 -.66295316E+00 .21909633E-01 -.47794670E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.119393959E+00-0.652370272E-01 0.135589729E+00-0.906759739E-03-0.445961037E-01 0.504765823E-01 0.141960809E-01-0.638580989E-01 0.677165544E-01 0.250817768E-01 0.346494058E+00-0.826735939E-01 0.148462416E+00-0.109751521E+00 0.210117443E+00 0.763043583E-01