------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000352456977102 # Functions: 5 PQN / Exponent / Coefficient 1 0.439617841947E+00 0.569777793579E+00 1 0.852463881581E+01 0.345390290490E+00 1 0.862888993129E+02 0.409218689613E-01 1 0.259446292830E+03 0.389277886777E-01 1 0.126730225183E+04 0.498225829475E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SCANDIUM [Ar]4S(2)3D(1) 2D Z=21 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.18000000E+01 kdd2= .57142857E-01 kdd4= .57142857E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.21198874E+04 0.32042986E+03 0.69898928E+02 0.64420799E-01 0.37916029E+00 0.67896288E+00 Function: 2 1 2 3 0.89764503E+02 0.19385096E+02 0.57314231E+01 -0.10938371E+00 0.10506987E+00 0.95220455E+00 Function: 3 1 2 3 0.54919376E+01 0.17437415E+01 0.56622734E+00 -0.28521074E+00 0.32415554E+00 0.85659205E+00 Function: 4 1 2 0.51680151E+00 0.67214038E-01 -0.26267798E+00 0.11080790E+01 Function: 5 1 0.25984518E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.89764503E+02 0.19385096E+02 0.57314231E+01 0.13632781E+00 0.54185978E+00 0.49505507E+00 Function: 7 1 2 3 0.54919376E+01 0.17437415E+01 0.56622734E+00 0.17613560E-01 0.43364482E+00 0.64255069E+00 Function: 8 1 2 0.51680151E+00 0.67214038E-01 0.32705668E-03 0.99989351E+00 Function: 9 1 0.25984518E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.57222148E+01 0.13608495E+01 0.26523645E+00 0.85586054E+00 Function: 11 1 0.32265162E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.755989834505645440E+03 Total Potential Energy: -0.151176020619605780E+04 Kinetic Energy : 0.755770371690412480E+03 One Electron Potential: 0.853170356687924640E+02 Virial : -0.200029038293038920E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.16477890E+03 -.18988266E+02 -.25586251E+01 -.20703690E+00 LCAO Coefficients .98569496E+00 -.30973926E+00 -.10938968E+00 .25724622E-01 .51339231E-01 .10163831E+01 .41363770E+00 -.93376878E-01 -.11453052E-01 .47977162E-01 -.10563695E+01 .31154984E+00 .47412583E-02 -.13613475E-01 -.28434181E-01 -.65253808E+00 -.24603811E-02 .73734623E-02 .11419083E-01 -.41954358E+00 >>>Symmetry p Orbital Energies -.15555881E+02 -.15609157E+01 LCAO Coefficients -.98700138E+00 -.36181754E+00 -.39702716E-01 .10392757E+01 .90379165E-02 .56619240E-01 -.48869697E-02 -.22798556E-01 >>>Symmetry d Orbital Energies -.32583766E+00 LCAO Coefficients -.57782201E+00 -.62279778E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.102872459E+00-0.594016562E-01 0.115760538E+00 0.185563421E-01-0.795944029E-01 0.115753598E+00-0.911586176E-03 0.677665262E-02-0.331368704E-01 0.406497386E-01 -0.319062205E-02 0.976513919E-02-0.271218225E-01 0.520631290E-01 0.167816793E-01 0.315738188E+00-0.192480879E+00 0.309048652E+00-0.168035829E-01 0.334195257E-01 0.939263495E-03 0.746992181E-02-0.134285481E-01-0.762859957E-03 0.155330464E-03 0.158989657E-01 0.342729780E-01 0.184703371E-01