------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001405932692940 # Functions: 3 PQN / Exponent / Coefficient 1 0.209448433161E+00 0.658060259778E+00 1 0.771355070814E+01 0.299359329635E+00 1 0.452547412763E+02 0.425804105868E-01 Fitting Quadratic Error: 0.000026875450780 # Functions: 4 PQN / Exponent / Coefficient 1 0.177170723236E+00 0.622931961763E+00 1 0.438490050517E+01 0.202287955573E+00 1 0.137332526993E+02 0.155889285746E+00 1 0.696750296603E+02 0.188907969166E-01 Fitting Quadratic Error: 0.000007547612750 # Functions: 5 PQN / Exponent / Coefficient 1 0.249469886739E+00 0.354137083661E+00 1 0.473848264432E+01 0.210675539227E+00 1 0.145129519209E+02 0.142484756031E+00 1 0.718073072845E+02 0.177272063226E-01 1 0.102660147551E+00 0.274975414762E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BORON 1S(2)2S(2)2P(1) 2P Z=5 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 3 2 Vector Coupling Coefficients: kpp0= -.16666667E+01 kpp2= .13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.11643400E+03 0.17431400E+02 0.36801600E+01 0.62960466E-01 0.36330380E+00 0.69725462E+00 Function: 2 1 2 0.22818700E+01 0.46524800E+00 -0.36866348E+00 0.11994448E+01 Function: 3 1 0.12432800E+00 0.10000000E+01 >>>Symmetry p Function: 4 1 2 0.22818700E+01 0.46524800E+00 0.23115190E+00 0.86676363E+00 Function: 5 1 0.12432800E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.243896343502549920E+02 Total Potential Energy: -0.487046220321860960E+02 Kinetic Energy : 0.243149876819311000E+02 One Electron Potential: 0.113051725615817500E+02 Virial : -0.200306998585812000E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.76417250E+01 -.48908595E+00 LCAO Coefficients -.98830530E+00 .22992356E+00 -.79665531E-01 -.28896529E+00 .27002261E-01 -.77604504E+00 >>>Symmetry p Orbital Energies -.30676043E+00 LCAO Coefficients -.54031611E+00 -.59476422E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.411844886E+00 0.983515232E-02 0.359390134E-01-0.164094012E+00 0.177679143E+00 0.241190012E+00 0.583882994E-01 0.128544276E+00 0.707488960E-01