------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.029001624711962 # Functions: 3 PQN / Exponent / Coefficient 1 0.585260777029E+02 0.110027117987E+00 1 0.329586163391E+03 0.195574642473E-01 1 0.175530553592E+01 0.870415417866E+00 Fitting Quadratic Error: 0.003158986556650 # Functions: 4 PQN / Exponent / Coefficient 1 0.214786791916E+00 0.389202369171E+00 1 0.320864129391E+01 0.495929128396E+00 1 0.708509712463E+02 0.100795898527E+00 1 0.397995409349E+03 0.140726039039E-01 Fitting Quadratic Error: 0.000243617702738 # Functions: 5 PQN / Exponent / Coefficient 1 0.169617028006E+00 0.358535203047E+00 1 0.287399754196E+01 0.513143122537E+00 1 0.409701363656E+02 0.701152748939E-01 1 0.122924435610E+03 0.516058745173E-01 1 0.583638590766E+03 0.660052500580E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SILICON [Ne]3S(2)3P(2) 3P Z=14 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -.66666667E+00 kpp2= -.66666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.91065500E+03 0.13733600E+03 0.29760100E+02 0.66082240E-01 0.38622865E+00 0.67237939E+00 Function: 2 1 2 3 0.36671600E+02 0.83172900E+01 0.22164500E+01 -0.10451104E+00 0.10741004E+00 0.95144633E+00 Function: 3 1 2 0.10791300E+01 0.30242200E+00 -0.37610788E+00 0.12516496E+01 Function: 4 1 0.93339200E-01 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.36671600E+02 0.83172900E+01 0.22164500E+01 0.11335502E+00 0.45757806E+00 0.60742708E+00 Function: 6 1 2 0.10791300E+01 0.30242200E+00 0.67102991E-01 0.95688287E+00 Function: 7 1 0.93339200E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.287344392608120680E+03 Total Potential Energy: -0.574448708988448400E+03 Kinetic Energy : 0.287104316380327720E+03 One Electron Potential: 0.490065440581540480E+02 Virial : -0.200083619860132960E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.68306162E+02 -.61107872E+01 -.53586129E+00 LCAO Coefficients -.98776577E+00 -.29034387E+00 .68264720E-01 -.46360681E-01 .10049190E+01 -.36001971E+00 .12446911E-01 .10299188E+00 .44808237E+00 -.52064052E-02 -.38194219E-01 .63893808E+00 >>>Symmetry p Orbital Energies -.42005673E+01 -.29622256E+00 LCAO Coefficients -.97493736E+00 .22821410E+00 -.87253253E-01 -.48436091E+00 .26636981E-01 -.63079738E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.152091551E+00-0.773014886E-01 0.163089371E+00-0.331699312E-02-0.166848684E-01 0.302200088E-01 0.170997415E-01-0.766202921E-01 0.806566829E-01 0.585325393E-01 0.414798610E+00 0.413318232E-01 0.367778396E-01-0.633900064E-01 0.853031721E-01 0.571477039E-01