------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001655292199432 # Functions: 7 PQN / Exponent / Coefficient 1 0.107600686616E+02 0.323256974444E+00 1 0.108538339071E+01 0.388537701954E+00 1 0.952075874992E+02 0.108975159898E+00 1 0.109022112801E+04 0.210782719805E-01 1 0.378788147706E+04 0.607859429957E-02 1 0.116280226587E+00 0.151660492685E+00 1 0.210612848279E+05 0.412804738448E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CESIUM [Xe]6S(1) 2S Z=55 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 6 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.68894362E+04 0.45720376E+05 0.15639926E+04 0.42238724E+03 0.11609059E+00 0.16479335E-01 0.43024098E+00 0.56777393E+00 Function: 2 1 2 3 0.62928175E+03 0.72576026E+02 0.31939448E+02 -0.11427628E+00 0.65758841E+00 0.41379898E+00 Function: 3 1 2 0.61936995E+02 0.96088765E+01 0.27310479E+00 -0.11280047E+01 Function: 4 1 2 0.11346255E+02 0.18388890E+01 -0.31429670E+00 0.11477401E+01 Function: 5 1 2 0.21661661E+01 0.26238896E+00 -0.25575072E+00 0.10999230E+01 Function: 6 1 2 0.11028762E-01 0.22122696E-01 -0.27494806E+00 -0.74229693E+00 >>>Symmetry p Function: 7 1 2 3 4 0.21673035E+04 0.51079456E+03 0.16052136E+03 0.56089969E+02 0.23876988E-01 0.16248945E+00 0.49004056E+00 0.48266101E+00 Function: 8 1 2 0.23882012E+02 0.94246283E+01 0.46839770E+00 0.59354028E+00 Function: 9 1 2 0.37625165E+01 0.15296077E+01 0.53495057E+00 0.52424965E+00 Function: 10 1 2 0.47946162E+00 0.16953269E+00 0.54712088E+00 0.53006717E+00 >>>Symmetry d Function: 11 1 2 3 4 0.26915684E+03 0.78665035E+02 0.27868540E+02 0.10168137E+02 0.36094398E-01 0.21228827E+00 0.52378935E+00 0.43387309E+00 Function: 12 1 2 0.50801794E+01 0.15951607E+01 0.48790353E+00 0.63701044E+00 ** HF RESULTS ** Electronic Energy : -0.754786617514218240D+04 Total Potential Energy: -0.150963350459079300D+05 Kinetic Energy : 0.754846887076574720D+04 One Electron Potential: 0.325440561793642720D+03 Virial : -0.199992015657295760D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.12710275E+04 -0.19801021E+03 -0.42600046E+02 -0.86411209E+01 -0.12128578E+0 LCAO coefficients -0.98739718E+00 -0.35353829E+00 -0.16137433E+00 -0.74565950E-01 0.28045367E-0 -0.39900770E-01 0.10423220E+01 0.56574603E+00 0.28148778E+00 -0.10434558E+0 -0.12305918E-01 -0.16426772E-01 0.10955320E+01 0.68838350E+00 -0.28140921E+0 -0.42758855E-02 -0.16658538E-02 -0.71914008E-01 0.11218456E+01 -0.56901096E+0 0.13313127E-02 0.40456191E-03 0.11190378E-01 0.47981894E-01 0.10848050E+0 0.26811654E-03 0.78560791E-04 0.20859686E-02 0.59607607E-02 -0.36106306E-0 >>>Symmetry p Orbital Energies -0.18626041E+03 -0.37525105E+02 -0.67198396E+01 -0.66958628E+00 LCAO coefficients -0.97884696E+00 -0.51591525E+00 -0.23825373E+00 -0.79278478E-01 -0.48057669E-01 0.10826397E+01 0.72839921E+00 0.25940767E+00 0.88203921E-02 0.48435292E-01 -0.11688129E+01 -0.57347127E+00 -0.20492703E-02 -0.61473370E-02 -0.22083321E-01 0.11055656E+01 >>>Symmetry d Orbital Energies -0.28177839E+02 -0.33036735E+01 LCAO coefficients -0.98769339E+00 -0.41385339E+00 -0.33063179E-01 0.10703830E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.411766285E-01-0.323198320E-01 0.544899707E-01-0.158798971E-01 0.601607065E-01 0.638887073E-01-0.608080622E-02 0.243057947E-01 0.624230967E-01 0.579668676E-01 0.184011896E-02-0.715089351E-02-0.202982064E-01-0.430082798E-01 0.469411796E-01 0.134147358E-03-0.400293618E-03-0.197169273E-02-0.253951705E-02 0.157406035E-01 0.212753315E-01 0.140439256E+00-0.153953131E+00 0.193339205E+00 0.633415955E-01 -0.206860615E+00 0.185172727E+00-0.168455335E-01 0.576326925E-01-0.132766829E+00 0.133396895E+00 0.208511429E+00-0.149209212E+00 0.208511429E+00