------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003197997846424 # Functions: 7 PQN / Exponent / Coefficient 1 0.238037716609E+02 0.226025350345E+00 1 0.264732698946E+01 0.472288070804E+00 1 0.184226656621E+03 0.784198703457E-01 1 0.198101387523E+04 0.152835194257E-01 1 0.668888539783E+04 0.470100622683E-02 1 0.277401882874E+00 0.202951376702E+00 1 0.368988258515E+05 0.330806052575E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TUNGSTE 5D Z=74 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.84200325E+05 0.12682644E+05 0.28804277E+04 0.77861850E+03 0.16195094E-01 0.11428210E+00 0.42663503E+00 0.57254297E+00 Function: 2 1 2 3 0.11555466E+04 0.13454083E+03 0.60572444E+02 -0.11639109E+00 0.66939929E+00 0.40148468E+00 Function: 3 1 2 0.11835496E+03 0.19897452E+02 0.29219412E+00 -0.11435477E+01 Function: 4 1 2 0.24832672E+02 0.41404659E+01 -0.32635374E+00 0.11554895E+01 Function: 5 1 2 0.60960595E+01 0.64381825E+00 -0.13707113E+00 0.10542696E+01 Function: 6 1 2 0.10540787E+00 0.36017417E-01 -0.35306224E+00 -0.69150684E+00 >>>Symmetry p Function: 7 1 2 3 4 0.42145714E+04 0.99274683E+03 0.31307572E+03 0.11068644E+03 0.22180899E-01 0.15466553E+00 0.48217342E+00 0.49525894E+00 Function: 8 1 2 0.47950573E+02 0.19632246E+02 0.48549292E+00 0.57241941E+00 Function: 9 1 2 0.87353437E+01 0.35716579E+01 0.54598608E+00 0.51245577E+00 Function: 10 1 2 0.12268205E+01 0.44681774E+00 0.55387264E+00 0.51929412E+00 >>>Symmetry d Function: 11 1 2 3 4 0.59604710E+03 0.17596175E+03 0.63927880E+02 0.24078271E+02 0.30356184E-01 0.19190022E+00 0.51639102E+00 0.45149736E+00 Function: 12 1 2 0.13088970E+02 0.43244570E+01 0.48710241E+00 0.62876904E+00 Function: 13 1 2 3 0.23044564E+01 0.78008867E+00 0.24386091E+00 -0.14066349E+00 -0.51377023E+00 -0.53750119E+00 >>>Symmetry f Function: 14 1 2 3 0.39291888E+02 0.11513903E+02 0.32989329E+01 0.17968821E+00 0.53000002E+00 0.56984766E+00 ** HF RESULTS ** Electronic Energy : -0.152731895823397460D+05 Total Potential Energy: -0.305502493269081520D+05 Kinetic Energy : 0.152770597445684080D+05 One Electron Potential: 0.491915018369683840D+03 Virial : -0.199974666838427200D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.23596578E+04 -0.39315427E+03 -0.91639477E+02 -0.19350445E+02 -0.28404750E+0 LCAO coefficients -0.98651138E+00 0.36012224E+00 -0.17229475E+00 0.84025124E-01 -0.32897904E-0 -0.42255333E-01 -0.10435978E+01 0.60252696E+00 -0.32050259E+00 0.14113465E+0 -0.13746853E-01 0.16351863E-01 0.11084950E+01 -0.76407427E+00 0.30769509E+0 -0.51991611E-02 0.16929665E-02 -0.76432771E-01 -0.11401633E+01 0.76154050E+0 0.17505162E-02 -0.44665156E-03 0.12061693E-01 -0.56984944E-01 -0.11597846E+0 0.37741897E-03 -0.91914032E-04 0.23420911E-02 -0.71198863E-02 0.36915804E-0 >>>Symmetry p Orbital Energies -0.37642098E+03 -0.83817016E+02 -0.16019413E+02 -0.17832325E+01 LCAO coefficients -0.97541356E+00 -0.55003853E+00 -0.27266485E+00 0.98427537E-01 -0.53456360E-01 0.10947191E+01 0.82010362E+00 -0.32114122E+00 0.10181882E-01 0.47680141E-01 -0.12108201E+01 0.66216428E+00 -0.24140588E-02 -0.55330094E-02 -0.23149787E-01 -0.11313479E+01 >>>Symmetry d Orbital Energies -0.69416744E+02 -0.99207309E+01 -0.41989215E+00 LCAO coefficients -0.98192628E+00 0.47754579E+00 -0.12027523E+00 -0.42848502E-01 -0.10798873E+01 0.33227231E+00 -0.35141429E-02 0.45672904E-01 0.10323843E+01 >>>Symmetry f Orbital Energies -0.17646258E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.308326658E-01-0.253983916E-01 0.426468426E-01-0.133371958E-01 0.509832315E-01 0.517956120E-01-0.561522428E-02 0.234023254E-01 0.562237365E-01 0.521166914E-01 0.188698032E-02-0.862265880E-02-0.191828227E-01-0.508286488E-01 0.457727291E-01 0.421690977E-03-0.173958988E-02-0.456702547E-02-0.104416387E-01 0.330035035E-01 0.334280712E-01 0.108487144E+00-0.130575928E+00 0.160294801E+00 0.582431065E-01 -0.187134184E+00 0.154615455E+00-0.161587431E-01 0.548771658E-01-0.116983193E+00 0.103825985E+00 0.161894008E+00-0.132326270E+00 0.163804658E+00-0.659637022E-02 0.237951555E-01 0.578953112E-01 0.189189189E+00