------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.042633412310293 # Functions: 2 PQN / Exponent / Coefficient 1 0.724913300415E+00 0.830958757039E+00 1 0.351276294059E+02 0.169041242961E+00 Fitting Quadratic Error: 0.002644423295566 # Functions: 3 PQN / Exponent / Coefficient 1 0.588491074621E+00 0.786058140314E+00 1 0.204911151540E+02 0.186174743549E+00 1 0.117185263698E+03 0.277671161328E-01 Fitting Quadratic Error: 0.000298004250650 # Functions: 4 PQN / Exponent / Coefficient 1 0.523922288678E+00 0.754335963655E+00 1 0.878365782284E+01 0.106175744595E+00 1 0.311471657542E+02 0.124648203046E+00 1 0.163782551298E+03 0.148400887013E-01 Fitting Quadratic Error: 0.000021511193231 # Functions: 5 PQN / Exponent / Coefficient 1 0.764949764007E+00 0.462949674244E+00 1 0.363980482778E+02 0.972634518752E-01 1 0.178279439955E+03 0.124323059053E-01 1 0.258345655165E+00 0.306747136544E+00 1 0.121009178518E+02 0.120607431432E+00 Fitting Quadratic Error: 0.000013874462394 # Functions: 6 PQN / Exponent / Coefficient 1 0.743412171634E+00 0.465575641248E+00 1 0.259871181096E+00 0.299642686527E+00 1 0.295640175403E+02 0.120302410992E+00 1 0.112499523818E+03 0.155617171065E-01 1 0.245553545846E+03 0.408176870482E-02 1 0.977845808241E+01 0.948357754182E-01 Fitting Quadratic Error: 0.000007258912709 # Functions: 7 PQN / Exponent / Coefficient 1 0.742899201591E+00 0.470994461931E+00 1 0.743044288849E+00 0.481501196003E-05 1 0.255479074128E+00 0.294935200516E+00 1 0.460406040187E+02 0.426716642102E-01 1 0.971276591877E+01 0.876705115809E-01 1 0.246499798065E+02 0.918257048469E-01 1 0.180030058497E+03 0.118976418907E-01 Fitting Quadratic Error: 0.000006310111690 # Functions: 8 PQN / Exponent / Coefficient 1 0.241208638152E+00 0.271302804054E+00 1 0.723589181304E+00 0.348842898645E+00 1 0.722450193265E+00 0.144590683378E+00 1 0.668277138038E+01 0.218230052060E-01 1 0.122777867921E+02 0.925522251068E-01 1 0.326932177015E+02 0.103367993314E+00 1 0.103131719923E+03 0.949423044413E-02 1 0.201375227052E+03 0.789205520957E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** OXYGEN 1S(2)2S(2)2P(4) 3P Z=8 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 2 1 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.28186658E+03 0.42416000E+02 0.90956200E+01 0.69059904E-01 0.39315945E+00 0.66566907E+00 Function: 2 1 2 3 0.11466030E+02 0.88786000E+00 0.27880000E+00 -0.80819930E-01 0.58208949E+00 0.49715957E+00 >>>Symmetry p Function: 3 1 2 3 0.80472400E+01 0.16684200E+01 0.37251000E+00 0.12427090E+00 0.47659347E+00 0.61304446E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.743392199804202880D+02 Total Potential Energy: -0.148605382002270780D+03 Kinetic Energy : 0.742661620218504640D+02 One Electron Potential: 0.221362977538926080D+02 Virial : -0.200098373144081880D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.20495152E+02 -0.12274226E+01 LCAO coefficients -0.99220574E+00 -0.24192664E+00 -0.35423124E-01 0.10206596E+01 >>>Symmetry p Orbital Energies -0.60226760E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.260750184E+00-0.105888858E+00 0.260750184E+00 0.500000000E+00