------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003851152159164 # Functions: 7 PQN / Exponent / Coefficient 1 0.405059648947E+01 0.431515442343E+00 1 0.429810895104E+00 0.287419116937E+00 1 0.238855264731E+03 0.685156017283E-01 1 0.323723955936E+02 0.194814377327E+00 1 0.269190842344E+04 0.142706878488E-01 1 0.991044862285E+04 0.326617712462E-02 1 0.561942795479E+05 0.198594228506E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PLOM 3P Z=82 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 0.10332011E+06 0.15581885E+05 0.35445165E+04 0.95979005E+03 0.16217537E-01 0.11422264E+00 0.42604625E+00 0.57293974E+00 Function: 2 1 2 3 0.14232499E+04 0.16628797E+03 0.74383545E+02 -0.11696806E+00 0.67579249E+00 0.39573888E+00 Function: 3 1 2 0.14716366E+03 0.25442135E+02 0.29907288E+00 -0.11493386E+01 Function: 4 1 2 0.31031723E+02 0.55979373E+01 -0.34457972E+00 0.11723961E+01 Function: 5 1 2 0.71245890E+01 0.10622391E+01 -0.29512589E+00 0.11317930E+01 Function: 6 1 2 0.14118768E+00 0.37811489E-01 -0.80591989E+00 -0.24451182E+00 >>>Symmetry p Function: 7 1 2 3 4 0.51271839E+04 0.12137043E+04 0.38569436E+03 0.13761933E+03 0.22743848E-01 0.15684271E+00 0.48296743E+00 0.49090404E+00 Function: 8 1 2 0.60487978E+02 0.25105921E+02 0.48991231E+00 0.56644953E+00 Function: 9 1 2 0.11607153E+02 0.49995810E+01 0.54144068E+00 0.51079557E+00 Function: 10 1 2 0.19454465E+01 0.76227717E+00 0.60004311E+00 0.46257909E+00 Function: 11 1 2 0.23651229E+00 0.68440605E-01 0.38895240E+00 0.70652013E+00 >>>Symmetry d Function: 12 1 2 3 4 0.73304661E+03 0.21804834E+03 0.80556027E+02 0.31082571E+02 0.31895815E-01 0.19806170E+00 0.51660038E+00 0.44002051E+00 Function: 13 1 2 0.18100599E+02 0.63284012E+01 0.47436986E+00 0.63090027E+00 Function: 14 1 2 0.21918569E+01 0.68142718E+00 -0.49550104E+00 -0.63169460E+00 >>>Symmetry f Function: 15 1 2 3 0.59450690E+02 0.18040783E+02 0.56197001E+01 0.16983605E+00 0.53457581E+00 0.54941784E+00 ** HF RESULTS ** Electronic Energy : -0.195069943166388480D+05 Total Potential Energy: -0.390141183905758080D+05 Kinetic Energy : 0.195071240739369640D+05 One Electron Potential: 0.566369142910929360D+03 Virial : -0.199999334820972960D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.29216255E+04 -0.49832931E+03 -0.12101965E+03 -0.28040486E+02 -0.49784675E+0 LCAO coefficients -0.98625183E+00 0.36213021E+00 -0.17528917E+00 -0.87966860E-01 0.39519366E-0 -0.42957008E-01 -0.10453315E+01 0.61395894E+00 0.33464740E+00 -0.15072898E+0 -0.14532307E-01 0.13633339E-01 0.11105416E+01 0.79731527E+00 -0.39528629E+0 -0.56147535E-02 0.11487742E-02 -0.81080551E-01 0.11535518E+01 -0.77204278E+0 0.21058497E-02 -0.31721163E-03 0.13946400E-01 0.58530115E-01 0.11487720E+0 0.52672920E-03 -0.73769874E-04 0.30792644E-02 0.74482555E-02 -0.41651903E-0 >>>Symmetry p Orbital Energies -0.47943295E+03 -0.11195570E+03 -0.23991284E+02 -0.35453986E+01 -0.24715873E+0 LCAO coefficients 0.97495002E+00 -0.55903207E+00 -0.28760846E+00 0.12033469E+00 0.30126553E-0 0.53953523E-01 0.10964565E+01 0.86378542E+00 -0.39712964E+00 -0.10085782E+0 -0.10938430E-01 0.50902257E-01 -0.12276506E+01 0.82033475E+00 0.22034172E+0 0.30832113E-02 -0.68057679E-02 -0.28468693E-01 -0.11884027E+01 -0.42324535E+0 -0.60170719E-03 0.11855524E-02 0.26792915E-02 -0.13146195E-01 0.10581417E+0 >>>Symmetry d Orbital Energies -0.95264462E+02 -0.16524492E+02 -0.11553849E+01 LCAO coefficients -0.97966295E+00 0.50986472E+00 -0.16860035E+00 -0.45589418E-01 -0.10869306E+01 0.44617210E+00 -0.45422144E-02 0.52418716E-01 0.10598470E+01 >>>Symmetry f Orbital Energies -0.61769111E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.279032299E-01-0.234017907E-01 0.392169252E-01-0.128341105E-01 0.488104856E-01 0.499325204E-01-0.559014487E-02 0.224517195E-01 0.568688548E-01 0.482296889E-01 0.218166273E-02-0.843647172E-02-0.240515974E-01-0.470743913E-01 0.438291889E-01 0.582691957E-03-0.179112530E-02-0.703924334E-02-0.988713187E-02 0.365771885E-01 0.327669007E-01 0.995521457E-01-0.125500337E+00 0.154562613E+00 0.607155683E-01 -0.195862201E+00 0.160900190E+00-0.193548166E-01 0.664818150E-01-0.142156793E+00 0.107771664E+00 0.102792118E-02-0.391777127E-02 0.932356161E-02-0.195728415E-01 0.273221770E-01 0.152210684E+00-0.142621963E+00 0.168605607E+00-0.359790934E-01 0.101489203E+00 0.137322439E+00 0.170731707E+00