------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001905570117776 # Functions: 3 PQN / Exponent / Coefficient 1 0.753303995481E+01 0.297788939924E+00 1 0.208375539090E+00 0.655404447123E+00 1 0.434113001598E+02 0.468066129542E-01 Fitting Quadratic Error: 0.000203521420115 # Functions: 4 PQN / Exponent / Coefficient 1 0.187255456150E+00 0.633432631684E+00 1 0.565952950727E+01 0.260523535760E+00 1 0.212147024645E+02 0.983510736960E-01 1 0.117551745908E+03 0.769275885880E-02 Fitting Quadratic Error: 0.000041790218566 # Functions: 5 PQN / Exponent / Coefficient 1 0.182829806724E+00 0.627983814613E+00 1 0.497717933903E+01 0.228043751607E+00 1 0.155294044982E+02 0.123576449072E+00 1 0.585307478654E+02 0.193522657033E-01 1 0.331947681174E+03 0.104371900637E-02 Fitting Quadratic Error: 0.000014503409320 # Functions: 6 PQN / Exponent / Coefficient 1 0.233593603380E+00 0.438396969107E+00 1 0.830203417292E-01 0.192846846592E+00 1 0.507200079168E+01 0.225961552968E+00 1 0.154018169308E+02 0.121156711021E+00 1 0.560310726261E+02 0.204537874250E-01 1 0.310291898313E+03 0.118413288659E-02 Fitting Quadratic Error: 0.000013633567167 # Functions: 7 PQN / Exponent / Coefficient 1 0.130415942416E+00 0.408375551022E+00 1 0.301881676288E+00 0.223145607538E+00 1 0.658883666840E+01 0.128257837514E+00 1 0.437558277879E+01 0.119954701146E+00 1 0.173645606778E+02 0.102767419494E+00 1 0.631827048449E+02 0.165529423952E-01 1 0.346415884783E+03 0.945940891555E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BORON 1S(2)2S(2)2P(1) 2P Z=5 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -0.16666667E+01 kpp2= 0.13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.28588900E+04 0.42814000E+03 0.97528200E+02 0.27969300E+02 0.82157700E+01 0.11127800E+01 0.21537491E-02 0.16582293E-01 0.82186964E-01 0.27661788E+00 0.62931573E+00 0.17376993E+00 Function: 2 1 2 3 0.13241500E+02 0.30016600E+01 0.91285600E+00 0.11744294E+00 0.91800155E+00 -0.26510487E-02 Function: 3 1 0.31545400E+00 0.10000000E+01 Function: 4 1 0.98856300E-01 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.13241500E+02 0.30016600E+01 0.91285600E+00 0.41809999E-01 0.23657499E+00 0.81621398E+00 Function: 6 1 0.31545400E+00 0.10000000E+01 Function: 7 1 0.98856300E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.245268011801098160D+02 Total Potential Energy: -0.490613554110783280D+02 Kinetic Energy : 0.245345542309685120D+02 One Electron Potential: 0.113816740153298960D+02 Virial : -0.199968399463117560D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.76918634E+01 -0.49320208E+00 LCAO coefficients -0.57923639E+00 0.11895852E+00 -0.45779050E+00 0.20092896E+00 0.95868525E-03 -0.56447530E+00 -0.65184916E-03 -0.54805854E+00 >>>Symmetry p Orbital Energies -0.30964619E+00 LCAO coefficients -0.26698144E+00 -0.44547980E+00 -0.47858907E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.139866369E+00 0.231256902E+00 0.999778350E-01-0.541635602E-01-0.910866510E-01 0.127453313E+00-0.518549252E-01-0.878579386E-01 0.247491906E+00 0.120147434E+00 0.142558181E-01 0.475739354E-01 0.396904498E-01 0.511097602E-01 0.852807050E-01 0.458095000E-01 -------------------------------------------------------------------------------