------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004528478215292 # Functions: 7 PQN / Exponent / Coefficient 1 0.472819693523E+01 0.418890840331E+00 1 0.475843250461E+00 0.314514308956E+00 1 0.261330692178E+03 0.654403948340E-01 1 0.363131472267E+02 0.184001084801E+00 1 0.281780500032E+04 0.132957341045E-01 1 0.979412980191E+04 0.361570035352E-02 1 0.544670675124E+05 0.241936526950E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** RADO 1S Z=86 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 5 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.11417869E+06 0.17208587E+05 0.39124939E+04 0.10591118E+04 0.16136466E-01 0.11379686E+00 0.42532038E+00 0.57401294E+00 Function: 2 1 2 3 0.15704131E+04 0.18381860E+03 0.82444811E+02 -0.11728112E+00 0.67435475E+00 0.39718972E+00 Function: 3 1 2 0.16262823E+03 0.28504567E+02 0.30273242E+00 -0.11523534E+01 Function: 4 1 2 0.34825350E+02 0.64458572E+01 -0.34288148E+00 0.11751614E+01 Function: 5 1 2 0.74821350E+01 0.13830519E+01 -0.37923101E+00 0.11890020E+01 Function: 6 1 2 0.21908816E+00 0.42900486E-01 0.92148711E+00 0.11691689E+00 >>>Symmetry p Function: 7 1 2 3 4 0.57021579E+04 0.13492522E+04 0.42892276E+03 0.15330072E+03 0.22466445E-01 0.15554366E+00 0.48139584E+00 0.49332653E+00 Function: 8 1 2 0.67559441E+02 0.28245727E+02 -0.48788896E+00 -0.56757634E+00 Function: 9 1 2 0.13258203E+02 0.58600025E+01 -0.53647243E+00 -0.51280623E+00 Function: 10 1 2 0.24462485E+01 0.10484323E+01 -0.59123414E+00 -0.46075656E+00 Function: 11 1 2 0.31990468E+00 0.10418190E+00 0.60846418E+00 0.47867270E+00 >>>Symmetry d Function: 12 1 2 3 4 0.82805121E+03 0.24712533E+03 0.91696586E+02 0.35567016E+02 0.30995884E-01 0.19365245E+00 0.51284282E+00 0.44657210E+00 Function: 13 1 2 0.21046844E+02 0.75289068E+01 -0.46709997E+00 -0.63382430E+00 Function: 14 1 2 0.29360187E+01 0.10017647E+01 0.50028945E+00 0.61062419E+00 >>>Symmetry f Function: 15 1 2 3 0.70729171E+02 0.21719853E+02 0.69463295E+01 0.16559019E+00 0.53516548E+00 0.54443977E+00 ** HF RESULTS ** Electronic Energy : -0.218484424498270680D+05 Total Potential Energy: -0.437004050216110640D+05 Kinetic Energy : 0.218519625717840000D+05 One Electron Potential: 0.604039391318688640D+03 Virial : -0.199983891048937280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.32261727E+04 -0.55660758E+03 -0.13820160E+03 -0.33759031E+02 -0.68403583E+0 LCAO coefficients -0.98607679E+00 0.36289092E+00 -0.17651456E+00 -0.90278211E-01 0.42850282E-0 -0.43446069E-01 -0.10455649E+01 0.61860632E+00 0.33946002E+00 -0.15768490E+0 -0.15035798E-01 0.13391007E-01 0.11096090E+01 0.82341361E+00 -0.43683315E+0 -0.59513246E-02 0.10735581E-02 -0.84459137E-01 0.11632808E+01 -0.80303527E+0 0.24331396E-02 -0.31602625E-03 0.15710809E-01 0.62960896E-01 0.11473172E+0 -0.71240899E-03 0.85557544E-04 -0.40436682E-02 -0.89581939E-02 0.51456923E-0 >>>Symmetry p Orbital Energies -0.53661016E+03 -0.12849922E+03 -0.29334020E+02 -0.51679778E+01 -0.41933061E+0 LCAO coefficients -0.97412183E+00 0.56274045E+00 -0.29449376E+00 -0.13254624E+00 0.42264488E-0 0.55596318E-01 0.10957955E+01 -0.88395005E+00 -0.44019490E+00 0.14297694E+0 -0.11832292E-01 0.53804696E-01 0.12336164E+01 0.91211824E+00 -0.31790816E+0 0.36719997E-02 -0.78385513E-02 0.33489160E-01 -0.12245761E+01 0.58869344E+0 0.87310228E-03 -0.16269547E-02 0.35142802E-02 0.16469877E-01 0.11050880E+0 >>>Symmetry d Orbital Energies -0.11062853E+03 -0.21156139E+02 -0.22659660E+01 LCAO coefficients -0.97738610E+00 -0.52445740E+00 0.20135856E+00 0.49594815E-01 -0.10869641E+01 0.53229684E+00 0.55004021E-02 0.57768722E-01 0.10859002E+01 >>>Symmetry f Orbital Energies -0.97059572E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.266388120E-01-0.225110783E-01 0.376774422E-01-0.126759229E-01 0.479404747E-01 0.497283806E-01-0.568840500E-02 0.223129001E-01 0.586666765E-01 0.479506179E-01 0.245194895E-02-0.885280153E-02-0.278362165E-01-0.489818615E-01 0.477493700E-01 -0.773023423E-03 0.211201166E-02 0.964459186E-02 0.113582719E-01-0.467416483E-01 0.359542888E-01 0.956980123E-01 0.123795023E+00 0.153449330E+00-0.636031020E-01 -0.206388493E+00 0.171479285E+00 0.236293093E-01 0.816605151E-01-0.176268986E+00 0.128884397E+00 0.582166940E-02 0.203597338E-01-0.463334824E-01 0.879799672E-01 0.852213871E-01 0.147777258E+00 0.146226885E+00 0.170615177E+00 0.425539671E-01 0.119884079E+00 0.137505444E+00 0.162790698E+00