------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.005316502186994 # Functions: 3 PQN / Exponent / Coefficient 1 0.957433056417E+00 0.829661248605E+00 1 0.323327584545E+02 0.147727330857E+00 1 0.183415476788E+03 0.226114205388E-01 Fitting Quadratic Error: 0.001046299786120 # Functions: 4 PQN / Exponent / Coefficient 1 0.874994817084E+00 0.804376778665E+00 1 0.162151901224E+02 0.104444042873E+00 1 0.594098119153E+02 0.828993942493E-01 1 0.314855649512E+03 0.827978421227E-02 Fitting Quadratic Error: 0.000024512526894 # Functions: 5 PQN / Exponent / Coefficient 1 0.448168687596E+00 0.382300675331E+00 1 0.136540266175E+01 0.433262874162E+00 1 0.175880471740E+02 0.913175288387E-01 1 0.569544784321E+02 0.837938762499E-01 1 0.295282532446E+03 0.932504541895E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NEON 1S(2)2S(2)2P(6) 1S Z=10 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.51572400E+03 0.77653800E+02 0.16813600E+02 0.58143030E-01 0.34795118E+00 0.71071437E+00 Function: 2 1 2 0.12483000E+02 0.26645100E+01 -0.40992232E+00 0.12243110E+01 Function: 3 1 0.60625000E+00 0.10000000E+01 >>>Symmetry p Function: 4 1 2 0.12483000E+02 0.26645100E+01 0.24745998E+00 0.85174294E+00 Function: 5 1 0.60625000E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.127803824528186020E+03 Total Potential Energy: -0.255221643447699880E+03 Kinetic Energy : 0.127417818919513860E+03 One Electron Potential: 0.309423729059735240E+02 Virial : -0.200302944762314640E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.32564726E+02 -.18651568E+01 LCAO Coefficients -.98077155E+00 .26061854E+00 -.93714277E-01 -.25857728E+00 .22862837E-01 -.81619275E+00 >>>Symmetry p Orbital Energies -.79034775E+00 LCAO Coefficients -.56280298E+00 -.59874575E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.205966973E+00 0.980890596E-02 0.151289152E-01-0.940552716E-01 0.835625310E-01 0.133338662E+00 0.190048314E+00 0.404371065E+00 0.215097881E+00