------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002379577192738 # Functions: 3 PQN / Exponent / Coefficient 1 0.314261998708E+00 0.713817100808E+00 1 0.111688945196E+02 0.247608829771E+00 1 0.639546822048E+02 0.385740694231E-01 Fitting Quadratic Error: 0.000305923943102 # Functions: 4 PQN / Exponent / Coefficient 1 0.288930324252E+00 0.694703996068E+00 1 0.827928840072E+01 0.214631443775E+00 1 0.304462447571E+02 0.838652810521E-01 1 0.165868743279E+03 0.679927910512E-02 Fitting Quadratic Error: 0.000098394904600 # Functions: 5 PQN / Exponent / Coefficient 1 0.282846503050E+00 0.689310577003E+00 1 0.708042669400E+01 0.181334333705E+00 1 0.212541957865E+02 0.109277877766E+00 1 0.768314997751E+02 0.189364721801E-01 1 0.419591556948E+03 0.114073934823E-02 Fitting Quadratic Error: 0.000019370877872 # Functions: 6 PQN / Exponent / Coefficient 1 0.371597272368E+00 0.467443511827E+00 1 0.125960969365E+00 0.226087804685E+00 1 0.728548265566E+01 0.178953635455E+00 1 0.213017228697E+02 0.107306379817E+00 1 0.766981995195E+02 0.190788157497E-01 1 0.422305137526E+03 0.112985244924E-02 Fitting Quadratic Error: 0.000017754078605 # Functions: 7 PQN / Exponent / Coefficient 1 0.340962187366E+00 0.518445855184E+00 1 0.106247878042E+00 0.168925289898E+00 1 0.497144392402E+01 0.901866906390E-01 1 0.122078846291E+02 0.165184060823E+00 1 0.386330988605E+02 0.510328988545E-01 1 0.147473955050E+03 0.591043970485E-02 1 0.798395671700E+03 0.314764895658E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CARBON 1S(2)2S(2)2P(2) 3P Z=6 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -0.66666667E+00 kpp2= -0.66666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.45632400E+04 0.68202400E+03 0.15497300E+03 0.44455300E+02 0.13029000E+02 0.18277300E+01 0.19666503E-02 0.15230602E-01 0.76126910E-01 0.26080103E+00 0.61646208E+00 0.22100603E+00 Function: 2 1 2 3 0.20964200E+02 0.48033100E+01 0.14593300E+01 0.11466008E+00 0.91999965E+00 -0.30306821E-02 Function: 3 1 0.48345600E+00 0.10000000E+01 Function: 4 1 0.14558500E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.20964200E+02 0.48033100E+01 0.14593300E+01 0.40248693E-01 0.23759396E+00 0.81585385E+00 Function: 6 1 0.48345600E+00 0.10000000E+01 Function: 7 1 0.14558500E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.376848005247294640D+02 Total Potential Energy: -0.753831148302137920D+02 Kinetic Energy : 0.376983143054843200D+02 One Electron Potential: 0.146920387660599300D+02 Virial : -0.199964152824857480D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.11321640E+02 -0.70377557E+00 LCAO coefficients -0.56380107E+00 0.12211793E+00 -0.46710044E+00 0.20699061E+00 -0.14967850E-02 -0.58910150E+00 -0.34967669E-03 -0.52816676E+00 >>>Symmetry p Orbital Energies -0.43242411E+00 LCAO coefficients -0.28863016E+00 -0.47392857E+00 -0.43870893E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.110928147E+00 0.192419330E+00 0.870093107E-01-0.473973130E-01-0.808262192E-01 0.115680940E+00-0.428676568E-01-0.727748158E-01 0.207429568E+00 0.929867483E-01 0.277691237E-01 0.911933872E-01 0.748694303E-01 0.844164203E-01 0.138611132E+00 0.641551757E-01 -------------------------------------------------------------------------------