------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.008082940060934 # Functions: 5 PQN / Exponent / Coefficient 1 0.161198510038E+01 0.741512411893E+00 1 0.278477532887E+02 0.207564955119E+00 1 0.241963606000E+03 0.248135871875E-01 1 0.745304528639E+03 0.231827227093E-01 1 0.363236261345E+04 0.292632309020E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BROMINE [Ar]3D(10)4S(2)4P(5) 2P Z=35 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 1 Vector Coupling Coefficients: kpp0= -.66666667E-01 kpp2= .53333333E-02 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.61032899E+04 0.92369743E+03 0.20252031E+03 0.62417505E-01 0.37204143E+00 0.68587285E+00 Function: 2 1 2 3 0.27060151E+03 0.58253574E+02 0.18469327E+02 -0.11214870E+00 0.93144509E-01 0.96167937E+00 Function: 3 1 2 3 0.19761426E+02 0.68217518E+01 0.22916288E+01 -0.29387039E+00 0.28026630E+00 0.90203571E+00 Function: 4 1 2 0.21312056E+01 0.49935371E+00 -0.65180306E+00 0.13360122E+01 Function: 5 1 0.16476366E+00 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.27060151E+03 0.58253574E+02 0.18469327E+02 0.14775138E+00 0.60105569E+00 0.41287039E+00 Function: 7 1 2 3 0.19761426E+02 0.68217518E+01 0.22916288E+01 0.25007085E-01 0.48660980E+00 0.58242335E+00 Function: 8 1 2 0.21312056E+01 0.49935371E+00 0.28708334E-01 0.98406954E+00 Function: 9 1 0.16476366E+00 0.10000000E+01 >>>Symmetry d Function: 10 1 2 3 0.33965097E+02 0.89008312E+01 0.24284360E+01 0.14966660E+00 0.51174750E+00 0.57591480E+00 ** HF RESULTS ** Electronic Energy : -0.256003497709906520E+04 Total Potential Energy: -0.512815108028088240E+04 Kinetic Energy : 0.256811610318181720E+04 One Electron Potential: 0.175375212664933480E+03 Virial : -0.199685328631647920E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.48679501E+03 -.64802375E+02 -.97955581E+01 -.96931231E+00 LCAO Coefficients .98330898E+00 .33058542E+00 -.13185978E+00 .39786622E-01 .56962954E-01 -.10168856E+01 .48290103E+00 -.14837661E+00 -.13787952E-01 -.48710841E-01 -.10787381E+01 .40424571E+00 .69067978E-02 .14904201E-01 -.31439389E-01 -.44287888E+00 -.31839581E-02 -.75010940E-02 .53871949E-02 -.66197453E+00 >>>Symmetry p Orbital Energies -.57989395E+02 -.73699864E+01 -.43812377E+00 LCAO Coefficients -.97876314E+00 -.43675630E+00 .11341816E+00 -.56305191E-01 .10602391E+01 -.35312669E+00 .17992406E-01 .30936934E-01 .52669254E+00 -.78932014E-02 -.27136182E-02 .61108519E+00 >>>Symmetry d Orbital Energies -.30982199E+01 LCAO Coefficients .10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.625801851E-01-0.399696000E-01 0.738577223E-01 0.147045517E-01-0.608178714E-01 0.759801846E-01-0.200735521E-03 0.408780777E-02-0.166786570E-01 0.112799988E-01 -0.373241731E-02 0.123736463E-01-0.312002803E-01 0.334710151E-01 0.250460405E-01 0.198763386E+00-0.151313989E+00 0.211061581E+00 0.639710106E-02-0.422412054E-01 0.398488603E-01 0.228574499E-01-0.624884797E-01 0.918808146E-01 0.533583869E-01 0.285714286E+00