------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003451840285623 # Functions: 5 PQN / Exponent / Coefficient 1 0.133923896544E+01 0.723891424459E+00 1 0.235967956281E+02 0.223318578034E+00 1 0.275074575976E+03 0.341614640721E-01 1 0.819314513498E+03 0.163348539755E-01 1 0.351004543856E+04 0.229367945771E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** GERMANIUM [Ar]3D(10)4S(2)4P(2) 3P Z=32 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 1 Vector Coupling Coefficients: kpp0= -.66666667E+00 kpp2= -.66666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.50737499E+04 0.76772417E+03 0.16818881E+03 0.62724901E-01 0.37316711E+00 0.68478671E+00 Function: 2 1 2 3 0.22443603E+03 0.48955429E+02 0.15183705E+02 -0.11151499E+00 0.91200214E-01 0.96344909E+00 Function: 3 1 2 3 0.15912572E+02 0.54414368E+01 0.17426032E+01 -0.28956523E+00 0.29388283E+00 0.88919932E+00 Function: 4 1 2 0.14665385E+01 0.26309336E+00 -0.39673390E+00 0.11906698E+01 Function: 5 1 0.84820718E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.22443603E+03 0.48955429E+02 0.15183705E+02 0.14463953E+00 0.57537956E+00 0.44599486E+00 Function: 7 1 2 3 0.15912572E+02 0.54414368E+01 0.17426032E+01 0.22973022E-01 0.47324466E+00 0.60327790E+00 Function: 8 1 2 0.14665385E+01 0.26309336E+00 0.27892940E-01 0.98749009E+00 Function: 9 1 0.84820718E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 3 0.24321421E+02 0.62238135E+01 0.15887375E+01 0.15779850E+00 0.51149220E+00 0.58577030E+00 ** HF RESULTS ** Electronic Energy : -0.206529155863441880E+04 Total Potential Energy: -0.413230811335222080E+04 Kinetic Energy : 0.206701655471780200E+04 One Electron Potential: 0.154748241040380100E+03 Virial : -0.199916546576298760E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.40264478E+03 -.51872651E+02 -.71113518E+01 -.53581630E+00 LCAO Coefficients .98378003E+00 .32799621E+00 -.12674431E+00 .31730291E-01 .55384258E-01 -.10180794E+01 .46660960E+00 -.11317706E+00 -.13141095E-01 -.48739740E-01 -.10721609E+01 .33866051E+00 .50723002E-02 .12227917E-01 -.37455286E-01 -.51582867E+00 -.22237955E-02 -.59137100E-02 .12588449E-01 -.57411850E+00 >>>Symmetry p Orbital Energies -.45882436E+02 -.50622725E+01 -.27897470E+00 LCAO Coefficients -.98423866E+00 -.41834752E+00 .80135029E-01 -.42435515E-01 .10585243E+01 -.25099126E+00 .97167907E-02 .38552255E-01 .50138251E+00 -.45159110E-02 -.10550753E-01 .61301174E+00 >>>Symmetry d Orbital Energies -.15100551E+01 LCAO Coefficients .10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.682797250E-01-0.427714388E-01 0.793804153E-01 0.147152118E-01-0.612145100E-01 0.791730178E-01-0.327426463E-03 0.359186425E-02-0.168994188E-01 0.167285856E-01 -0.299248273E-02 0.959355016E-02-0.259513319E-01 0.369489613E-01 0.206131527E-01 0.214852673E+00-0.152913278E+00 0.214363754E+00-0.461216778E-02-0.581767472E-03 0.160079060E-01 0.946244503E-02-0.233487962E-01 0.382501819E-01 0.235111578E-01 0.312500000E+00