------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003796610357565 # Functions: 7 PQN / Exponent / Coefficient 1 0.144282400612E+02 0.295273535183E+00 1 0.108871063076E+01 0.584554066394E+00 1 0.124600880905E+03 0.959452274089E-01 1 0.140538802716E+04 0.183068299312E-01 1 0.415781198659E+04 0.435405415769E-02 1 0.763112852316E+04 0.131750347924E-02 1 0.322032005282E+05 0.248783444323E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SAMARI 7F Z=62 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 0.87784079E+04 0.58235106E+05 0.19957303E+04 0.54000460E+03 0.11583381E+00 0.16455433E-01 0.42926437E+00 0.56869253E+00 Function: 2 1 2 3 0.80396852E+03 0.93482631E+02 0.41617993E+02 -0.11528811E+00 0.65834016E+00 0.41290413E+00 Function: 3 1 2 0.80087105E+02 0.13005557E+02 0.28420692E+00 -0.11367903E+01 Function: 4 1 2 0.15970789E+02 0.26003795E+01 -0.31244491E+00 0.11476075E+01 Function: 5 1 2 0.31151478E+01 0.38660943E+00 -0.25944591E+00 0.11030449E+01 Function: 6 1 2 0.13133610E-01 0.37923205E-01 0.20117364E+00 0.82882376E+00 >>>Symmetry p Function: 7 1 2 3 4 0.27773091E+04 0.65740445E+03 0.20797322E+03 0.73360056E+02 0.23941645E-01 0.16233639E+00 0.48873338E+00 0.48235608E+00 Function: 8 1 2 0.31698620E+02 0.12763970E+02 0.47782238E+00 0.58192649E+00 Function: 9 1 2 0.54006468E+01 0.21960538E+01 0.54368690E+00 0.51544706E+00 Function: 10 1 2 0.73743784E+00 0.26559896E+00 0.52254758E+00 0.55212584E+00 >>>Symmetry d Function: 11 1 2 3 4 0.35795552E+03 0.10541048E+03 0.38017701E+02 0.14197347E+02 0.36353552E-01 0.21423829E+00 0.52608479E+00 0.42337280E+00 Function: 12 1 2 0.75249474E+01 0.24099457E+01 0.50079296E+00 0.62140068E+00 >>>Symmetry f Function: 13 1 2 3 4 0.33094496E+02 0.99528386E+01 0.32669263E+01 0.96654727E+00 0.85516393E-01 0.32805056E+00 0.52398170E+00 0.42112279E+00 ** HF RESULTS ** Electronic Energy : -0.100270016763955480D+05 Total Potential Energy: -0.200541361179084800D+05 Kinetic Energy : 0.100271344415129360D+05 One Electron Potential: 0.383836813011041840D+03 Virial : -0.199998675941584680D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.16330784E+04 -0.26232113E+03 -0.58797259E+02 -0.12201286E+02 -0.17381749E+0 LCAO coefficients -0.98706330E+00 0.35645569E+00 -0.16618621E+00 -0.79400812E-01 -0.30713884E-0 -0.40727831E-01 -0.10428143E+01 0.58149720E+00 0.29907508E+00 0.11426962E+0 -0.12935423E-01 0.16690909E-01 0.10996847E+01 0.73281495E+00 0.30969995E+0 -0.46234494E-02 0.16912320E-02 -0.74176602E-01 0.11378269E+01 0.60535689E+0 0.14808999E-02 -0.42041848E-03 0.11478815E-01 0.50504904E-01 -0.10920402E+0 -0.32957200E-03 0.90067654E-04 -0.23542677E-02 -0.67559866E-02 -0.38030149E-0 >>>Symmetry p Orbital Energies -0.24874103E+03 -0.52731108E+02 -0.97805805E+01 -0.10143693E+01 LCAO coefficients -0.97784019E+00 -0.53164948E+00 -0.25540352E+00 0.87864371E-01 -0.49281109E-01 0.10884576E+01 0.77647085E+00 -0.28787780E+00 0.91297064E-02 0.48003431E-01 -0.11909826E+01 0.61250731E+00 -0.21214652E-02 -0.57615175E-02 -0.22020752E-01 -0.11164371E+01 >>>Symmetry d Orbital Energies -0.41559142E+02 -0.54086727E+01 LCAO coefficients -0.98690428E+00 -0.44597142E+00 -0.32908167E-01 0.10824914E+01 >>>Symmetry f Orbital Energies -0.56145806E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.366547708E-01-0.293966556E-01 0.493708860E-01-0.150062090E-01 0.567611218E-01 0.597512850E-01-0.597685573E-02 0.237707245E-01 0.614928423E-01 0.543587584E-01 0.198357632E-02-0.756110652E-02-0.220176187E-01-0.437126798E-01 0.478742568E-01 -0.468826029E-03 0.142551113E-02 0.573184344E-02 0.771068355E-02-0.356092740E-01 0.393314942E-01 0.126945844E+00-0.145954155E+00 0.181253150E+00 0.626226435E-01 -0.203088535E+00 0.173805723E+00-0.169032202E-01 0.577030377E-01-0.127334611E+00 0.120673005E+00 0.189172671E+00-0.145252583E+00 0.189172671E+00 0.967741935E-01