------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002428598695651 # Functions: 7 PQN / Exponent / Coefficient 1 0.191667587039E+02 0.251736872705E+00 1 0.201674066729E+01 0.461057622289E+00 1 0.154097699093E+03 0.856515596165E-01 1 0.171271358082E+04 0.169308977225E-01 1 0.594646309261E+04 0.474923766933E-02 1 0.242816992893E+00 0.179553091831E+00 1 0.330518544241E+05 0.320718126922E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ERBI 3H Z=68 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 0.69805182E+05 0.10543718E+05 0.24027603E+04 0.65153012E+03 0.16531203E-01 0.11598095E+00 0.42892131E+00 0.56862545E+00 Function: 2 1 2 3 0.97024528E+03 0.11368460E+03 0.50833405E+02 -0.11609667E+00 0.65855538E+00 0.41292673E+00 Function: 3 1 2 0.98149809E+02 0.16260432E+02 0.28985647E+00 -0.11410641E+01 Function: 4 1 2 0.20669537E+02 0.32725497E+01 -0.30758208E+00 0.11426650E+01 Function: 5 1 2 0.39448994E+01 0.46382126E+00 -0.25364796E+00 0.10968769E+01 Function: 6 1 2 0.38747974E-01 0.12357861E-01 0.89517851E+00 0.12839651E+00 >>>Symmetry p Function: 7 1 2 3 4 0.34174294E+04 0.80772403E+03 0.25557538E+03 0.90405330E+02 0.23394253E-01 0.16012609E+00 0.48717264E+00 0.48537694E+00 Function: 8 1 2 0.39248370E+02 0.15916972E+02 0.48647259E+00 0.57260546E+00 Function: 9 1 2 0.68976090E+01 0.27737928E+01 0.55328430E+00 0.50713754E+00 Function: 10 1 2 0.86905803E+00 0.29892353E+00 0.54538749E+00 0.53557027E+00 >>>Symmetry d Function: 11 1 2 3 4 0.46290009E+03 0.13631777E+03 0.49295724E+02 0.18483111E+02 0.33792252E-01 0.20628961E+00 0.52547192E+00 0.43023530E+00 Function: 12 1 2 0.98538529E+01 0.31458557E+01 0.50642788E+00 0.61663009E+00 >>>Symmetry f Function: 13 1 2 3 4 0.45219328E+02 0.13828069E+02 0.45576237E+01 0.13201478E+01 0.86434842E-01 0.33298803E+00 0.52193476E+00 0.42160757E+00 ** HF RESULTS ** Electronic Energy : -0.124881320431264880D+05 Total Potential Energy: -0.249764127364985280D+05 Kinetic Energy : 0.124882806933720420D+05 One Electron Potential: 0.437197331067581840D+03 Virial : -0.199998809682059480D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.19790518E+04 -0.32383364E+03 -0.73692164E+02 -0.14961185E+02 -0.19543328E+0 LCAO coefficients -0.98688257E+00 0.35867120E+00 -0.16970899E+00 -0.81832846E-01 -0.30881102E-0 -0.41116806E-01 -0.10437061E+01 0.59202494E+00 0.30940984E+00 0.11479030E+0 -0.13199475E-01 0.15910708E-01 0.11044777E+01 0.75055940E+00 0.31072642E+0 -0.46774484E-02 0.14619161E-02 -0.73411806E-01 0.11459467E+01 0.58712933E+0 0.14302437E-02 -0.34006373E-03 0.10708859E-01 0.49122371E-01 -0.10842075E+0 -0.29775596E-03 0.68091394E-04 -0.20669955E-02 -0.62713293E-02 -0.40690126E-0 >>>Symmetry p Orbital Energies -0.30869135E+03 -0.66764315E+02 -0.12110086E+02 -0.11152993E+01 LCAO coefficients -0.97714831E+00 -0.54209074E+00 -0.26351488E+00 0.86131481E-01 -0.50099158E-01 0.10937828E+01 0.79607462E+00 -0.28039513E+00 0.91167041E-02 0.45532055E-01 -0.12015237E+01 0.57999866E+00 -0.19896773E-02 -0.49381325E-02 -0.21289801E-01 -0.11030220E+01 >>>Symmetry d Orbital Energies -0.54007610E+02 -0.69186197E+01 LCAO coefficients -0.98585825E+00 -0.45816843E+00 -0.34750316E-01 0.10865667E+01 >>>Symmetry f Orbital Energies -0.53652367E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.335030676E-01-0.272544110E-01 0.456203846E-01-0.141471249E-01 0.534188353E-01 0.555518659E-01-0.560987332E-02 0.223791018E-01 0.572478818E-01 0.493887944E-01 0.178114265E-02-0.679462666E-02-0.196552971E-01-0.378579713E-01 0.418811950E-01 -0.394016160E-03 0.119726654E-02 0.476620085E-02 0.624119113E-02-0.291327688E-01 0.348008390E-01 0.116959405E+00-0.137277106E+00 0.168637681E+00 0.587619938E-01 -0.188785738E+00 0.157254160E+00-0.149600496E-01 0.506527351E-01-0.108426013E+00 0.107394632E+00 0.173799235E+00-0.136344611E+00 0.173799235E+00 0.176470588E+00