------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002499767889095 # Functions: 7 PQN / Exponent / Coefficient 1 0.186198973917E+01 0.448881826938E+00 1 0.177600992249E+02 0.260493400086E+00 1 0.143781381023E+03 0.884765259627E-01 1 0.157405526285E+04 0.172260274288E-01 1 0.533008389347E+04 0.522069689725E-02 1 0.292384669858E+05 0.370926192385E-03 1 0.223598825409E+00 0.179330595624E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** DISPROSI 5I Z=66 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.65751728E+05 0.99326769E+04 0.22624144E+04 0.61304661E+03 0.16526479E-01 0.11595844E+00 0.42907822E+00 0.56856879E+00 Function: 2 1 2 3 0.91090345E+03 0.10682282E+03 0.47861667E+02 -0.11590384E+00 0.65709210E+00 0.41423598E+00 Function: 3 1 2 0.92071330E+02 0.15135231E+02 0.28707266E+00 -0.11391650E+01 Function: 4 1 2 0.19009779E+02 0.30435519E+01 -0.30957857E+00 0.11446417E+01 Function: 5 1 2 0.39047989E+01 0.43583287E+00 -0.20331823E+00 0.10784370E+01 Function: 6 1 2 0.36502201E-01 0.11641618E-01 0.91884454E+00 0.10005623E+00 >>>Symmetry p Function: 7 1 2 3 4 0.31895566E+04 0.75428723E+03 0.23878887E+03 0.84450400E+02 0.23650346E-01 0.16122916E+00 0.48785594E+00 0.48376920E+00 Function: 8 1 2 0.36656347E+02 0.14835966E+02 0.48344297E+00 0.57581559E+00 Function: 9 1 2 0.63552311E+01 0.25564944E+01 0.55521843E+00 0.50514195E+00 Function: 10 1 2 0.82645487E+00 0.28624288E+00 0.54084277E+00 0.53917563E+00 >>>Symmetry d Function: 11 1 2 3 4 0.42006770E+03 0.12419251E+03 0.45026202E+02 0.16908242E+02 0.35470216E-01 0.21123827E+00 0.52602365E+00 0.42453638E+00 Function: 12 1 2 0.90482419E+01 0.28918127E+01 0.50472064E+00 0.61805383E+00 >>>Symmetry f Function: 13 1 2 3 4 0.42134773E+02 0.12798681E+02 0.42059176E+01 0.12211339E+01 0.82828878E-01 0.32592313E+00 0.52410002E+00 0.42754572E+00 ** HF RESULTS ** Electronic Energy : -0.116321648321443560D+05 Total Potential Energy: -0.232643988203776080D+05 Kinetic Energy : 0.116322339882332560D+05 One Electron Potential: 0.419109495294502000D+03 Virial : -0.199999405478870440D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.18600306E+04 -0.30262663E+03 -0.68569869E+02 -0.14025270E+02 -0.18854795E+0 LCAO coefficients -0.98694732E+00 0.35805883E+00 -0.16867761E+00 -0.81143943E-01 -0.30675479E-0 -0.40962268E-01 -0.10430671E+01 0.58947732E+00 0.30651159E+00 0.11969413E+0 -0.13069398E-01 0.16978928E-01 0.11030540E+01 0.74573005E+00 0.30164103E+0 -0.47165116E-02 0.17175109E-02 -0.74195616E-01 0.11413749E+01 0.63821388E+0 0.14766254E-02 -0.41822071E-03 0.11118882E-01 0.50453106E-01 -0.11059968E+0 -0.30790250E-03 0.83913559E-04 -0.21330386E-02 -0.63843435E-02 -0.38559507E-0 >>>Symmetry p Orbital Energies -0.28800546E+03 -0.61930757E+02 -0.11319812E+02 -0.10854326E+01 LCAO coefficients -0.97739701E+00 -0.53892353E+00 -0.26105600E+00 0.86855322E-01 -0.49762089E-01 0.10921501E+01 0.78996159E+00 -0.28325395E+00 0.91044341E-02 0.46377842E-01 -0.11985676E+01 0.59160519E+00 -0.20369334E-02 -0.52403757E-02 -0.20474834E-01 -0.11081023E+01 >>>Symmetry d Orbital Energies -0.49705808E+02 -0.64057698E+01 LCAO coefficients -0.98636309E+00 -0.45469874E+00 -0.33709034E-01 0.10855997E+01 >>>Symmetry f Orbital Energies -0.55491441E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.344944961E-01-0.279553667E-01 0.468554797E-01-0.143994094E-01 0.545608958E-01 0.567336974E-01-0.579703174E-02 0.233406359E-01 0.591008608E-01 0.526583615E-01 0.185525586E-02-0.754279830E-02-0.199494356E-01-0.439408374E-01 0.450355515E-01 -0.406507388E-03 0.139402855E-02 0.474325570E-02 0.790388008E-02-0.311291724E-01 0.360296758E-01 0.120130687E+00-0.140140799E+00 0.172685476E+00 0.600699205E-01 -0.193490612E+00 0.162617708E+00-0.156517174E-01 0.531051082E-01-0.114778209E+00 0.111667403E+00 0.178736830E+00-0.139506512E+00 0.178736830E+00 0.151515152E+00