------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.013275307795694 # Functions: 3 PQN / Exponent / Coefficient 1 0.135805804515E+01 0.852742135764E+00 1 0.442477578492E+02 0.125142187222E+00 1 0.246546144503E+03 0.221156770170E-01 Fitting Quadratic Error: 0.004439270920276 # Functions: 4 PQN / Exponent / Coefficient 1 0.229165326207E+01 0.497395238697E+00 1 0.334367238445E+00 0.367162714544E+00 1 0.506167395602E+02 0.117935891302E+00 1 0.282296885312E+03 0.175061554510E-01 Fitting Quadratic Error: 0.000675997345041 # Functions: 5 PQN / Exponent / Coefficient 1 0.197268777180E+01 0.557606569218E+00 1 0.210381774951E+00 0.295508306027E+00 1 0.371398711914E+02 0.104459837029E+00 1 0.134775559179E+03 0.394547908197E-01 1 0.743057950175E+03 0.297049690950E-02 Fitting Quadratic Error: 0.000268177903965 # Functions: 6 PQN / Exponent / Coefficient 1 0.187596217468E+01 0.571656864930E+00 1 0.176920060420E+00 0.275288884698E+00 1 0.274316165398E+02 0.773966609742E-01 1 0.795506556457E+02 0.635006484300E-01 1 0.288179251969E+03 0.114609214344E-01 1 0.157236617619E+04 0.696019530454E-03 Fitting Quadratic Error: 0.000043781216720 # Functions: 7 PQN / Exponent / Coefficient 1 0.106965402685E+01 0.350670422794E+00 1 0.255692359219E+01 0.309556733236E+00 1 0.768361152310E-01 0.192999401585E+00 1 0.328926527912E+02 0.866861161887E-01 1 0.951704707049E+02 0.513437672017E-01 1 0.350567786447E+03 0.829714566746E-02 1 0.198899180154E+04 0.446413326843E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** MAGNESIUM [Ne]3S(2) 1S Z=12 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.43866500E+05 0.66053700E+04 0.15132600E+04 0.43231700E+03 0.14214900E+03 0.51398300E+02 0.91799942E-03 0.70469956E-02 0.35940977E-01 0.14146091E+00 0.42676373E+00 0.49797469E+00 Function: 2 1 2 3 0.51398300E+02 0.19919600E+02 0.80247400E+01 0.25135498E+00 0.61867096E+00 0.18841699E+00 Function: 3 1 0.25081700E+01 0.10000000E+01 Function: 4 1 0.87153100E+00 0.10000000E+01 Function: 5 1 0.10818800E+00 0.10000000E+01 Function: 6 1 0.40130000E-01 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 0.19385400E+03 0.45442000E+02 0.14186400E+02 0.50575100E+01 0.10187997E-01 0.75359980E-01 0.30741892E+00 0.71757481E+00 Function: 8 1 2 0.18886100E+01 0.72265200E+00 0.66733902E+00 0.39464901E+00 Function: 9 1 0.23641700E+00 0.10000000E+01 Function: 10 1 0.93358000E-01 0.10000000E+01 Function: 11 1 0.34809000E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.199606555987372200D+03 Total Potential Energy: -0.399087928933869200D+03 Kinetic Energy : 0.199481372946496920D+03 One Electron Potential: 0.399083013213154080D+02 Virial : -0.200062754250698360D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.49036082E+02 -0.37648842E+01 -0.25292694E+00 LCAO coefficients -0.41471350E+00 -0.10947841E+00 -0.21157451E-01 -0.65080075E+00 -0.28879882E+00 -0.57989870E-01 -0.38529249E-02 0.60142446E+00 0.14299989E+00 -0.50973494E-03 0.52025316E+00 0.24988620E+00 0.31563124E-04 0.26064231E-01 -0.60033007E+00 -0.17444840E-04 -0.10468723E-01 -0.51478190E+00 >>>Symmetry p Orbital Energies -0.22811725E+01 LCAO coefficients -0.46636942E+00 -0.65376941E+00 -0.29828738E-01 0.27407579E-02 -0.95667976E-03 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.307367413E-01 0.100913337E+00 0.850515342E-01-0.224235494E-01-0.598252433E-01 0.636958652E-01-0.206773505E-01-0.548025433E-01 0.116209546E+00 0.555177876E-01 0.327829788E-02 0.908840075E-02-0.233905304E-01-0.454847398E-01 0.601792564E-01 0.401493551E-02 0.109622812E-01-0.266366118E-01-0.446944240E-01 0.102922065E+00 0.441850000E-01 0.108750220E+00 0.304898064E+00 0.213707222E+00 0.139112113E-01 0.195011164E-01 0.444876802E-03-0.127820567E-02-0.179182365E-02-0.817533478E-04 0.375587682E-05 0.446166189E-03 0.625447965E-03 0.285365498E-04-0.262202758E-05 0.457618083E-06 -------------------------------------------------------------------------------