------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002389005978464 # Functions: 3 PQN / Exponent / Coefficient 1 0.444903844291E+00 0.757397272185E+00 1 0.157821992135E+02 0.212119297288E+00 1 0.910876025406E+02 0.304834305274E-01 Fitting Quadratic Error: 0.000164385971681 # Functions: 4 PQN / Exponent / Coefficient 1 0.396040699599E+00 0.728031220708E+00 1 0.823809534012E+01 0.138480365835E+00 1 0.271039254736E+02 0.120052138797E+00 1 0.141234784643E+03 0.134362746625E-01 Fitting Quadratic Error: 0.000017872989608 # Functions: 5 PQN / Exponent / Coefficient 1 0.272475440213E+00 0.482875822485E+00 1 0.733119828070E+00 0.258505890921E+00 1 0.100967288197E+02 0.148776943917E+00 1 0.304879662698E+02 0.980039016101E-01 1 0.149788322840E+03 0.118374410717E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NITROGEN 1S(2)2S(2)2P(3) 4S Z=7 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 3 2 Vector Coupling Coefficients: kpp0= -.33333333E+00 kpp2= -.13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.24276600E+03 0.36485100E+02 0.78144900E+01 0.59865701E-01 0.35295500E+00 0.70651301E+00 Function: 2 1 2 0.54252200E+01 0.11491500E+01 -0.41330008E+00 0.12244173E+01 Function: 3 1 0.28320500E+00 0.10000000E+01 >>>Symmetry p Function: 4 1 2 0.54252200E+01 0.11491500E+01 0.23797202E+00 0.85895306E+00 Function: 5 1 0.28320500E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.541036582523050960E+02 Total Potential Energy: -0.108021772402840880E+03 Kinetic Energy : 0.539181141505358000E+02 One Electron Potential: 0.182198494701937600E+02 Virial : -0.200344122016677520E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.15534686E+02 -.92874105E+00 LCAO Coefficients -.98488510E+00 .24824497E+00 -.88690999E-01 -.25199498E+00 .25297233E-01 -.81532012E+00 >>>Symmetry p Orbital Energies -.55320803E+00 LCAO Coefficients -.56091179E+00 -.58757994E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.294749777E+00 0.141679740E-01 0.203907330E-01-0.129893709E+00 0.116121683E+00 0.190110529E+00 0.134838017E+00 0.282497586E+00 0.147964364E+00