------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.074948374723123 # Functions: 3 PQN / Exponent / Coefficient 1 0.493247614754E+00 0.562056540813E+00 1 0.675529613398E+01 0.362957732181E+00 1 0.165649512524E+03 0.749857270060E-01 Fitting Quadratic Error: 0.005351895296702 # Functions: 4 PQN / Exponent / Coefficient 1 0.460755825469E+01 0.442102118257E+00 1 0.257485323997E+00 0.458395255208E+00 1 0.946145823824E+02 0.869247885338E-01 1 0.523278499582E+03 0.125778379976E-01 Fitting Quadratic Error: 0.000664478740935 # Functions: 5 PQN / Exponent / Coefficient 1 0.432447428358E+01 0.449213558082E+00 1 0.236505310862E+00 0.444126620897E+00 1 0.721078656654E+02 0.776148131778E-01 1 0.259922242332E+03 0.270837500052E-01 1 0.143468626527E+04 0.196125783924E-02 Fitting Quadratic Error: 0.000225134565725 # Functions: 6 PQN / Exponent / Coefficient 1 0.415278377252E+01 0.451071834191E+00 1 0.225657303135E+00 0.436043685185E+00 1 0.440540651766E+02 0.439637777859E-01 1 0.121141543078E+03 0.562934520355E-01 1 0.431208901761E+03 0.118762853826E-01 1 0.235698281333E+04 0.750965412872E-03 Fitting Quadratic Error: 0.000052763294043 # Functions: 7 PQN / Exponent / Coefficient 1 0.309536682429E+01 0.287677276199E+00 1 0.590106171290E+01 0.191122378665E+00 1 0.694825678442E+02 0.704356619498E-01 1 0.212532366314E+03 0.306210654093E-01 1 0.815307317241E+03 0.403051051272E-02 1 0.203196241462E+00 0.415919118979E+00 1 0.475509698044E+04 0.193988284157E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SULFUR [Ne]3S(2)3P(4) 3P Z=16 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 Vector Coupling Coefficients: kpp0= -0.16666667E+00 kpp2= -0.16666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.93413400E+05 0.13961700E+05 0.31699100E+04 0.90245600E+03 0.29715800E+03 0.10870200E+03 0.74299996E-03 0.57929997E-02 0.29953998E-01 0.11902799E+00 0.36843198E+00 0.57729897E+00 Function: 2 1 2 3 0.10870200E+03 0.43155300E+02 0.18107900E+02 0.14318606E+00 0.62446526E+00 0.28336612E+00 Function: 3 1 0.55600900E+01 0.10000000E+01 Function: 4 1 0.21318300E+01 0.10000000E+01 Function: 5 1 0.42040300E+00 0.10000000E+01 Function: 6 1 0.13604500E+00 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 0.49504000E+03 0.11722100E+03 0.37774900E+02 0.14058400E+02 0.83090025E-02 0.64024019E-01 0.27761408E+00 0.74507623E+00 Function: 8 1 2 0.55657400E+01 0.22629700E+01 0.61371167E+00 0.44381776E+00 Function: 9 1 0.80799400E+00 0.10000000E+01 Function: 10 1 0.27746000E+00 0.10000000E+01 Function: 11 1 0.77141000E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.397493505831235360D+03 Total Potential Energy: -0.794983889653368800D+03 Kinetic Energy : 0.397490383822133520D+03 One Electron Potential: 0.591768083306404160D+02 Virial : -0.200000785430095640D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.92006067E+02 -0.90060426E+01 -0.88094413E+00 LCAO coefficients -0.41106151E+00 -0.11979622E+00 -0.34874181E-01 -0.65498842E+00 -0.32498233E+00 -0.10072626E+00 -0.12177587E-01 0.53316015E+00 0.21333908E+00 0.13401322E-02 0.58759349E+00 0.39235239E+00 -0.34656497E-03 0.34528439E-01 -0.71775165E+00 0.14588521E-03 -0.74184576E-02 -0.48698139E+00 >>>Symmetry p Orbital Energies -0.66846717E+01 -0.43856739E+00 LCAO coefficients -0.37558778E+00 0.10045529E+00 -0.71489020E+00 0.20052908E+00 -0.46665154E-01 -0.27923449E+00 0.24536222E-02 -0.64276257E+00 -0.11284047E-02 -0.26180691E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.230673636E-01 0.779212325E-01 0.680961394E-01-0.165762153E-01-0.466950739E-01 0.412402006E-01-0.211563315E-01-0.578388648E-01 0.992423031E-01 0.624010379E-01 0.525927101E-02 0.153255759E-01-0.336777668E-01-0.653308388E-01 0.645449713E-01 0.445295314E-02 0.128417821E-01-0.269622906E-01-0.488567883E-01 0.873188750E-01 0.296507409E-01 0.554226334E-01 0.211450118E+00 0.201703474E+00-0.880144606E-03 -0.297697131E-02 0.203095887E-01-0.329756126E-01-0.657618444E-01 0.896548644E-01 0.103288187E+00-0.128320832E-01-0.256449348E-01 0.365922523E-01 0.841377644E-01 0.171361921E-01 -------------------------------------------------------------------------------