------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002957891839987 # Functions: 3 PQN / Exponent / Coefficient 1 0.445167244980E+00 0.754939363273E+00 1 0.154284384541E+02 0.211872899633E+00 1 0.878111989346E+02 0.331877370924E-01 Fitting Quadratic Error: 0.000476284895133 # Functions: 4 PQN / Exponent / Coefficient 1 0.415477890751E+00 0.738135098479E+00 1 0.113889923602E+02 0.183824871632E+00 1 0.421231429387E+02 0.724287219615E-01 1 0.233365503274E+03 0.561130792899E-02 Fitting Quadratic Error: 0.000207848948620 # Functions: 5 PQN / Exponent / Coefficient 1 0.405843347204E+00 0.731720528494E+00 1 0.921959529895E+01 0.147317714307E+00 1 0.274598005324E+02 0.101820781514E+00 1 0.993788300568E+02 0.180229402152E-01 1 0.536740734925E+03 0.111803546930E-02 Fitting Quadratic Error: 0.000024099132014 # Functions: 6 PQN / Exponent / Coefficient 1 0.608969443359E+00 0.410132238206E+00 1 0.213356708007E+00 0.331787582050E+00 1 0.110295901810E+02 0.166108367116E+00 1 0.343962913174E+02 0.797359124201E-01 1 0.129473459783E+03 0.116088057149E-01 1 0.723938187476E+03 0.627094391958E-03 Fitting Quadratic Error: 0.000013984136064 # Functions: 7 PQN / Exponent / Coefficient 1 0.212117911820E+00 0.324419096962E+00 1 0.597497665815E+00 0.415807179731E+00 1 0.617296843559E+02 0.162305719023E-01 1 0.103410917076E+02 0.152190187756E+00 1 0.283180515761E+02 0.825381764531E-01 1 0.143832634094E+03 0.821599971637E-02 1 0.738646862022E+03 0.598787478355E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NITROGEN 1S(2)2S(2)2P(3) 4S Z=7 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -0.33333333E+00 kpp2= -0.13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.62934800E+04 0.94904400E+03 0.21877600E+03 0.63691600E+02 0.18828200E+02 0.27202300E+01 0.19697882E-02 0.14961286E-01 0.73500531E-01 0.24893677E+00 0.60245943E+00 0.25620176E+00 Function: 2 1 2 3 0.30633100E+02 0.70261400E+01 0.21120500E+01 0.11190608E+00 0.92166666E+00 -0.25691918E-02 Function: 3 1 0.68400900E+00 0.10000000E+01 Function: 4 1 0.20087800E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.30633100E+02 0.70261400E+01 0.21120500E+01 0.38311919E-01 0.23740312E+00 0.81759240E+00 Function: 6 1 0.68400900E+00 0.10000000E+01 Function: 7 1 0.20087800E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.543947366920478400D+02 Total Potential Energy: -0.108809125048045780D+03 Kinetic Energy : 0.544143883559979360D+02 One Electron Potential: 0.183385005774898520D+02 Virial : -0.199963885169816640D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.15624869E+02 -0.94308368E+00 LCAO coefficients -0.55781740E+00 0.12486420E+00 -0.46858426E+00 0.20965960E+00 -0.36245185E-02 -0.60352975E+00 -0.41264556E-04 -0.51643739E+00 >>>Symmetry p Orbital Energies -0.56615232E+00 LCAO coefficients -0.30384675E+00 -0.48661210E+00 -0.41685220E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.933575217E-01 0.164321964E+00 0.752938171E-01-0.419071097E-01-0.713356641E-01 0.104074657E+00-0.368351567E-01-0.618609817E-01 0.178105987E+00 0.762021641E-01 0.395669334E-01 0.126733287E+00 0.101481999E+00 0.108565015E+00 0.173867419E+00 0.744710381E-01 -------------------------------------------------------------------------------