------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003363475764711 # Functions: 7 PQN / Exponent / Coefficient 1 0.330666183900E+01 0.452252988381E+00 1 0.278760195573E+02 0.209285055288E+00 1 0.210013036230E+03 0.732166799264E-01 1 0.229698110909E+04 0.147096880057E-01 1 0.798822513373E+04 0.402495631898E-02 1 0.347076154421E+00 0.246240086187E+00 1 0.443522887104E+05 0.270544910245E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PLATI 3F Z=78 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 0.93340843E+05 0.14068962E+05 0.31988982E+04 0.86603915E+03 0.16243363E-01 0.11448203E+00 0.42664534E+00 0.57219870E+00 Function: 2 1 2 3 0.12866385E+04 0.15015894E+03 0.67300601E+02 -0.11672234E+00 0.67153420E+00 0.39979522E+00 Function: 3 1 2 0.13229985E+03 0.22573717E+02 0.29620886E+00 -0.11467428E+01 Function: 4 1 2 0.27952507E+02 0.48256560E+01 -0.33241217E+00 0.11620585E+01 Function: 5 1 2 0.61971830E+01 0.82949702E+00 -0.26382802E+00 0.11109904E+01 Function: 6 1 2 0.96761036E-01 0.34212537E-01 0.61125608E+00 0.43456792E+00 >>>Symmetry p Function: 7 1 2 3 4 0.46498010E+04 0.10994640E+04 0.34842218E+03 0.12382793E+03 0.22538180E-01 0.15587595E+00 0.48233420E+00 0.49306847E+00 Function: 8 1 2 0.54135319E+02 0.22309107E+02 0.48628463E+00 0.57086469E+00 Function: 9 1 2 0.10172531E+02 0.42936670E+01 0.53517322E+00 0.51948811E+00 Function: 10 1 2 0.16107094E+01 0.60959210E+00 0.54788927E+00 0.52028489E+00 >>>Symmetry d Function: 11 1 2 3 4 0.65955156E+03 0.19583933E+03 0.71781243E+02 0.27364548E+02 0.31391808E-01 0.19580873E+00 0.51756741E+00 0.44378105E+00 Function: 12 1 2 0.15504527E+02 0.52736820E+01 0.47984160E+00 0.63050482E+00 Function: 13 1 2 3 0.25165048E+01 0.88447610E+00 0.27939130E+00 0.22987909E+00 0.57717618E+00 0.39310513E+00 >>>Symmetry f Function: 14 1 2 3 0.49345849E+02 0.14734304E+02 0.44260323E+01 0.17274113E+00 0.53186193E+00 0.55993925E+00 ** HF RESULTS ** Electronic Energy : -0.173154105294827280D+05 Total Potential Energy: -0.346355101803922440D+05 Kinetic Energy : 0.173200996509095160D+05 One Electron Potential: 0.528993630305414160D+03 Virial : -0.199972926706420280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.26327947E+04 -0.44386895E+03 -0.10553987E+03 -0.23298567E+02 -0.36970091E+0 LCAO coefficients -0.98640892E+00 0.36119428E+00 -0.17387037E+00 -0.86095909E-01 0.36662839E-0 -0.42497699E-01 -0.10447025E+01 0.60810050E+00 0.32729512E+00 -0.14039818E+0 -0.14121562E-01 0.14595075E-01 0.11093954E+01 0.78214562E+00 -0.36501820E+0 -0.53058831E-02 0.13052054E-02 -0.78173414E-01 0.11505387E+01 -0.72101293E+0 0.18276795E-02 -0.33824173E-03 0.12468648E-01 0.55359727E-01 0.11343510E+0 -0.39021034E-03 0.67995670E-04 -0.23796631E-02 -0.63984091E-02 0.36179647E-0 >>>Symmetry p Orbital Energies -0.42605835E+03 -0.97102365E+02 -0.19614748E+02 -0.24610726E+01 LCAO coefficients -0.97513937E+00 -0.55484813E+00 -0.28035357E+00 0.10985926E+00 -0.53762388E-01 0.10956390E+01 0.84225354E+00 -0.36051140E+00 0.10518240E-01 0.49339703E-01 -0.12186676E+01 0.74512110E+00 -0.26351790E-02 -0.59177849E-02 -0.26847497E-01 -0.11618046E+01 >>>Symmetry d Orbital Energies -0.81564921E+02 -0.12841270E+02 -0.59169311E+00 LCAO coefficients -0.98098249E+00 0.49469776E+00 0.14607623E+00 -0.43734457E-01 -0.10836760E+01 -0.39786023E+00 0.39600394E-02 -0.49041010E-01 0.10475709E+01 >>>Symmetry f Orbital Energies -0.35934729E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.292963706E-01-0.243496917E-01 0.407928312E-01-0.131067536E-01 0.497924287E-01 0.509986946E-01-0.553523562E-02 0.222915765E-01 0.561793451E-01 0.481573779E-01 0.197254253E-02-0.777421633E-02-0.215206514E-01-0.435179228E-01 0.409574246E-01 -0.447756847E-03 0.142706526E-02 0.533966909E-02 0.784428169E-02-0.293333014E-01 0.313470572E-01 0.103801571E+00-0.127880268E+00 0.157128826E+00 0.593666858E-01 -0.191009031E+00 0.157146240E+00-0.175777012E-01 0.599829703E-01-0.128197941E+00 0.103888660E+00 0.156938863E+00-0.138380432E+00 0.167038533E+00 0.241730663E-01 -0.719123258E-01 0.112864687E+00 0.179487179E+00