------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002703224777253 # Functions: 7 PQN / Exponent / Coefficient 1 0.162896769350E+02 0.270908575628E+00 1 0.169168776220E+01 0.438488647613E+00 1 0.133271620910E+03 0.918418490610E-01 1 0.143311587718E+04 0.175040015495E-01 1 0.474205588397E+04 0.581808719649E-02 1 0.197491460221E+00 0.175009783062E+00 1 0.258570223859E+05 0.429055850124E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** GADOLINI 7F Z=64 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 0.62262694E+05 0.93831953E+04 0.21326107E+04 0.57684463E+03 0.16395313E-01 0.11548405E+00 0.42869442E+00 0.56955323E+00 Function: 2 1 2 3 0.85805140E+03 0.99977828E+02 0.44880372E+02 -0.11556221E+00 0.65697885E+00 0.41391255E+00 Function: 3 1 2 0.86102545E+02 0.14023133E+02 0.28541771E+00 -0.11375560E+01 Function: 4 1 2 0.17786797E+02 0.28200690E+01 -0.29870787E+00 0.11396406E+01 Function: 5 1 2 0.36379021E+01 0.41003099E+00 -0.19002548E+00 0.10748871E+01 Function: 6 1 2 0.34323465E-01 0.10946756E-01 0.93851254E+00 0.76225102E-01 >>>Symmetry p Function: 7 1 2 3 4 0.30258169E+04 0.71432657E+03 0.22527417E+03 0.79318490E+02 0.23226356E-01 0.15933901E+00 0.48674380E+00 0.48732885E+00 Function: 8 1 2 0.34184369E+02 0.13797132E+02 0.47933346E+00 0.58016876E+00 Function: 9 1 2 0.58497613E+01 0.23693085E+01 0.55159471E+00 0.50795930E+00 Function: 10 1 2 0.76016670E+00 0.27182880E+00 0.54685455E+00 0.52881759E+00 >>>Symmetry d Function: 11 1 2 3 4 0.39963013E+03 0.11745418E+03 0.42240451E+02 0.15736756E+02 0.34087419E-01 0.20667158E+00 0.52442747E+00 0.43279194E+00 Function: 12 1 2 0.82918235E+01 0.26507067E+01 0.50143888E+00 0.62111693E+00 >>>Symmetry f Function: 13 1 2 3 4 0.39261344E+02 0.11761025E+02 0.38497178E+01 0.11238602E+01 0.78976234E-01 0.31955381E+00 0.52591023E+00 0.43288538E+00 ** HF RESULTS ** Electronic Energy : -0.108120175198817660D+05 Total Potential Energy: -0.216250349303384440D+05 Kinetic Energy : 0.108130174104566780D+05 One Electron Potential: 0.401342991053586320D+03 Virial : -0.199990752899612040D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.17446899E+04 -0.28211291E+03 -0.63597812E+02 -0.13101074E+02 -0.18130012E+0 LCAO coefficients -0.98695284E+00 0.35714211E+00 -0.16739726E+00 -0.80833890E-01 -0.30752481E-0 -0.40997204E-01 -0.10424036E+01 0.58459110E+00 0.30097167E+00 0.11983572E+0 -0.13081170E-01 0.17872469E-01 0.11002782E+01 0.75171141E+00 0.30361538E+0 -0.47902681E-02 0.19591755E-02 -0.74020721E-01 0.11443412E+01 0.66085200E+0 0.15119026E-02 -0.48867007E-03 0.11117987E-01 0.51467885E-01 -0.11149911E+0 -0.31553449E-03 0.98388059E-04 -0.21279712E-02 -0.65115055E-02 -0.37305629E-0 >>>Symmetry p Orbital Energies -0.26801119E+03 -0.57245397E+02 -0.10539066E+02 -0.10520273E+01 LCAO coefficients -0.97721489E+00 -0.53526252E+00 -0.25812829E+00 0.86746072E-01 -0.50444472E-01 0.10899105E+01 0.78252117E+00 -0.28326690E+00 0.93469976E-02 0.47267963E-01 -0.11945444E+01 0.59618316E+00 -0.21227729E-02 -0.54864919E-02 -0.21207870E-01 -0.11100861E+01 >>>Symmetry d Orbital Energies -0.45548367E+02 -0.58994617E+01 LCAO coefficients -0.98608988E+00 -0.45063276E+00 -0.34680460E-01 0.10836237E+01 >>>Symmetry f Orbital Energies -0.57073463E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.355374355E-01-0.286210844E-01 0.479939159E-01-0.147333575E-01 0.556440227E-01 0.586329841E-01-0.602023480E-02 0.239391536E-01 0.620953220E-01 0.555186855E-01 0.193314708E-02-0.788023892E-02-0.208547114E-01-0.475269669E-01 0.473212481E-01 -0.421877522E-03 0.147836345E-02 0.490549433E-02 0.876026922E-02-0.327682281E-01 0.372959305E-01 0.123338438E+00-0.142623052E+00 0.176533967E+00 0.610551484E-01 -0.197360417E+00 0.167314903E+00-0.160894017E-01 0.547466911E-01-0.119392519E+00 0.115572714E+00 0.183662991E+00-0.141911971E+00 0.183662991E+00 0.125000000E+00