------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.005873063860068 # Functions: 3 PQN / Exponent / Coefficient 1 0.957379640913E+00 0.827044386699E+00 1 0.315137666315E+02 0.148407567890E+00 1 0.176878397549E+03 0.245480454092E-01 Fitting Quadratic Error: 0.001765212877661 # Functions: 4 PQN / Exponent / Coefficient 1 0.901146531655E+00 0.810459445364E+00 1 0.204852542306E+02 0.120759850246E+00 1 0.746683589285E+02 0.634090621544E-01 1 0.409756941493E+03 0.537164223682E-02 Fitting Quadratic Error: 0.000316519385982 # Functions: 5 PQN / Exponent / Coefficient 1 0.167007549442E+01 0.345565597453E+00 1 0.518439190201E+00 0.481032546891E+00 1 0.266442477182E+02 0.126341529304E+00 1 0.966018904595E+02 0.436975642152E-01 1 0.524271877514E+03 0.336276213527E-02 Fitting Quadratic Error: 0.000093599152522 # Functions: 6 PQN / Exponent / Coefficient 1 0.137342347278E+01 0.445178621196E+00 1 0.434470502256E+00 0.371040207256E+00 1 0.435811141200E+02 0.900753452858E-01 1 0.152266269284E+03 0.210885015268E-01 1 0.164567118544E+02 0.711999369715E-01 1 0.822381887565E+03 0.141738776180E-02 Fitting Quadratic Error: 0.000029332944449 # Functions: 7 PQN / Exponent / Coefficient 1 0.472409846473E+00 0.419001674856E+00 1 0.148438998322E+01 0.401652091338E+00 1 0.375388170906E+02 0.492174334103E-01 1 0.200652648984E+02 0.814217351773E-01 1 0.810723290199E+02 0.408756822055E-01 1 0.279447419963E+03 0.741284998015E-02 1 0.153931652362E+04 0.418533032951E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NEON 1S(2)2S(2)2P(6) 1S Z=10 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.13995700E+05 0.21171000E+04 0.49042500E+03 0.14383300E+03 0.41926500E+02 0.61568400E+01 0.18327602E-02 0.13882701E-01 0.68068706E-01 0.23132802E+00 0.58589005E+00 0.30588303E+00 Function: 2 1 2 3 0.69121100E+02 0.15835000E+02 0.46732600E+01 0.11914906E+00 0.91737543E+00 -0.40583919E-02 Function: 3 1 0.14575600E+01 0.10000000E+01 Function: 4 1 0.39705700E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.69121100E+02 0.15835000E+02 0.46732600E+01 0.35657404E-01 0.23947703E+00 0.81846108E+00 Function: 6 1 0.14575600E+01 0.10000000E+01 Function: 7 1 0.39705700E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.128522553053979720D+03 Total Potential Energy: -0.257088297727612760D+03 Kinetic Energy : 0.128565744673633080D+03 One Electron Potential: 0.311202863491895960D+02 Virial : -0.199966405032877960D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.32759938E+02 -0.19194296E+01 LCAO coefficients -0.54444288E+00 0.12866073E+00 -0.47572337E+00 0.21737392E+00 -0.62914404E-02 -0.66293642E+00 0.28335862E-03 -0.46451967E+00 >>>Symmetry p Orbital Energies -0.84152142E+00 LCAO coefficients -0.32871970E+00 -0.48289903E+00 -0.41474316E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.625943256E-01 0.114788674E+00 0.547128288E-01-0.327474214E-01-0.564448400E-01 0.879048549E-01-0.239678848E-01-0.404437037E-01 0.123178088E+00 0.431557200E-01 0.648339832E-01 0.190486108E+00 0.139914886E+00 0.163601094E+00 0.240334883E+00 0.103207132E+00 -------------------------------------------------------------------------------