------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003955976660379 # Functions: 7 PQN / Exponent / Coefficient 1 0.424623558161E+01 0.426953844947E+00 1 0.448541096314E+00 0.296591275050E+00 1 0.245085252709E+03 0.675357313301E-01 1 0.335004003542E+02 0.191360383621E+00 1 0.273483420155E+04 0.140340832461E-01 1 0.994515529059E+04 0.331828179749E-02 1 0.560830411943E+05 0.206398769999E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BISMUT 4S Z=83 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 5 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.10591325E+06 0.15980643E+05 0.36352416E+04 0.98427645E+03 0.16204700E-01 0.11409275E+00 0.42580814E+00 0.57327304E+00 Function: 2 1 2 3 0.14606338E+04 0.17071799E+03 0.77050830E+02 -0.11709287E+00 0.67285553E+00 0.39820803E+00 Function: 3 1 2 0.15072716E+03 0.26193624E+02 0.30064514E+00 -0.11505481E+01 Function: 4 1 2 0.32218649E+02 0.57977330E+01 -0.33841491E+00 0.11696822E+01 Function: 5 1 2 0.72587402E+01 0.11388242E+01 -0.30590605E+00 0.11410495E+01 Function: 6 1 2 0.15762595E+00 0.38739344E-01 -0.85913496E+00 -0.18622834E+00 >>>Symmetry p Function: 7 1 2 3 4 0.52577422E+04 0.12456442E+04 0.39609788E+03 0.14143436E+03 0.22731607E-01 0.15663671E+00 0.48254796E+00 0.49135526E+00 Function: 8 1 2 0.62337613E+02 0.25950071E+02 0.48740065E+00 0.56856779E+00 Function: 9 1 2 0.12075363E+02 0.52418573E+01 0.53437047E+00 0.51699344E+00 Function: 10 1 2 0.20560933E+01 0.83162358E+00 0.59882707E+00 0.45988413E+00 Function: 11 1 2 0.24443866E+00 0.81721382E-01 0.46779488E+00 0.61532119E+00 >>>Symmetry d Function: 12 1 2 3 4 0.75390858E+03 0.22441857E+03 0.83020015E+02 0.32115532E+02 0.31846367E-01 0.19787498E+00 0.51604055E+00 0.44022128E+00 Function: 13 1 2 0.18827974E+02 0.66257825E+01 0.47179818E+00 0.63219794E+00 Function: 14 1 2 0.23528242E+01 0.75330157E+00 -0.50130870E+00 -0.62096450E+00 >>>Symmetry f Function: 15 1 2 3 0.62055264E+02 0.18899965E+02 0.59314906E+01 0.16921442E+00 0.53510717E+00 0.54726500E+00 ** HF RESULTS ** Electronic Energy : -0.200782555470736560D+05 Total Potential Energy: -0.401571906581697920D+05 Kinetic Energy : 0.200789351110961320D+05 One Electron Potential: 0.575732044046452720D+03 Virial : -0.199996615537533640D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.29963168E+04 -0.51257320E+03 -0.12519129E+03 -0.29417136E+02 -0.54237512E+0 LCAO coefficients -0.98620459E+00 0.36225599E+00 -0.17549561E+00 -0.88699541E-01 0.40462509E-0 -0.43056254E-01 -0.10445054E+01 0.61415417E+00 0.33472682E+00 -0.15309676E+0 -0.14610667E-01 0.15394941E-01 0.11087044E+01 0.80792343E+00 -0.40704201E+0 -0.57275241E-02 0.15109039E-02 -0.82451248E-01 0.11578769E+01 -0.79114158E+0 0.22044094E-02 -0.44666081E-03 0.14561279E-01 0.59711435E-01 0.11531191E+0 0.57789988E-03 -0.11033741E-03 0.33652317E-02 0.78452132E-02 -0.44360722E-0 >>>Symmetry p Orbital Energies -0.49340257E+03 -0.11596866E+03 -0.25273880E+02 -0.39310502E+01 -0.31104945E+0 LCAO coefficients 0.97473620E+00 -0.56008602E+00 -0.28953976E+00 0.12346230E+00 0.33747255E-0 0.54350640E-01 0.10958747E+01 0.86926402E+00 -0.40801508E+00 -0.11324279E+0 -0.11117289E-01 0.52445804E-01 -0.12284972E+01 0.84197737E+00 0.24793165E+0 0.32129163E-02 -0.72226245E-02 -0.30735308E-01 -0.11958862E+01 -0.47098225E+0 -0.67661050E-03 0.13541675E-02 0.30944831E-02 -0.14652998E-01 0.10707080E+0 >>>Symmetry d Orbital Energies -0.98984414E+02 -0.17630478E+02 -0.14118447E+01 LCAO coefficients -0.97914503E+00 0.51370559E+00 -0.17704519E+00 -0.46467092E-01 -0.10869690E+01 0.46799882E+00 -0.47628183E-02 0.54104622E-01 0.10659159E+01 >>>Symmetry f Orbital Energies -0.70076477E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.275743663E-01-0.231423800E-01 0.387327970E-01-0.127707754E-01 0.484414208E-01 0.499635498E-01-0.565168666E-02 0.224851322E-01 0.579362527E-01 0.487809634E-01 0.226578267E-02-0.864736349E-02-0.251913224E-01-0.487307435E-01 0.452800711E-01 0.634084694E-03-0.192139533E-02-0.770842933E-02-0.107293514E-01 0.395779627E-01 0.336185292E-01 0.985628434E-01-0.125028199E+00 0.154149660E+00 0.612468672E-01 -0.197869347E+00 0.162776418E+00-0.201712645E-01 0.694192376E-01-0.148619439E+00 0.111474446E+00 0.201595551E-02-0.730253330E-02 0.168680511E-01-0.339362859E-01 0.414530883E-01 0.151079931E+00-0.143552036E+00 0.168998027E+00-0.376525175E-01 0.106086423E+00 0.137244181E+00 0.168674699E+00