------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001981022657610 # Functions: 7 PQN / Exponent / Coefficient 1 0.137752308176E+02 0.292506190767E+00 1 0.141330881722E+01 0.411956446235E+00 1 0.116604696868E+03 0.983728807832E-01 1 0.132141215591E+04 0.192862148959E-01 1 0.158881546076E+00 0.172099484470E+00 1 0.254797958642E+05 0.367609391365E-03 1 0.459811935950E+04 0.541117328090E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NEODIMI 5I Z=60 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.81707214E+04 0.54183625E+05 0.18600589E+04 0.50388534E+03 0.11651977E+00 0.16580871E-01 0.43014055E+00 0.56716817E+00 Function: 2 1 2 3 0.75149473E+03 0.87106885E+02 0.38500330E+02 -0.11496883E+00 0.66097978E+00 0.41049726E+00 Function: 3 1 2 0.74826692E+02 0.11988612E+02 0.28028488E+00 -0.11339122E+01 Function: 4 1 2 0.14486417E+02 0.23876087E+01 -0.31605178E+00 0.11503444E+01 Function: 5 1 2 0.28651225E+01 0.35915093E+00 -0.26426789E+00 0.11053311E+01 Function: 6 1 2 0.12299947E-01 0.36399706E-01 0.18495906E+00 0.84427692E+00 >>>Symmetry p Function: 7 1 2 3 4 0.25733046E+04 0.60812782E+03 0.19212114E+03 0.67699896E+02 0.24256688E-01 0.16431100E+00 0.49129090E+00 0.47831947E+00 Function: 8 1 2 0.29206765E+02 0.11708131E+02 0.47959244E+00 0.58073997E+00 Function: 9 1 2 0.48608471E+01 0.19895264E+01 0.55162368E+00 0.50664142E+00 Function: 10 1 2 0.65595785E+00 0.23722672E+00 0.56209823E+00 0.51190937E+00 >>>Symmetry d Function: 11 1 2 3 4 0.32650873E+03 0.96055405E+02 0.34580590E+02 0.12888233E+02 0.37289645E-01 0.21728514E+00 0.52638221E+00 0.42082846E+00 Function: 12 1 2 0.67953891E+01 0.21781547E+01 0.49920043E+00 0.62275196E+00 >>>Symmetry f Function: 13 1 2 3 4 0.29269053E+02 0.87706451E+01 0.28629057E+01 0.84314311E+00 0.84646785E-01 0.32312113E+00 0.52432344E+00 0.42791463E+00 ** HF RESULTS ** Electronic Energy : -0.927653434014643040D+04 Total Potential Energy: -0.185521148128722960D+05 Kinetic Energy : 0.927558047272586720D+04 One Electron Potential: 0.366620153704443760D+03 Virial : -0.200010283641259600D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.15251742E+04 -0.24323377E+03 -0.54153766E+02 -0.11320539E+02 -0.16669813E+0 LCAO coefficients -0.98720889E+00 0.35573157E+00 -0.16503924E+00 -0.78405127E-01 -0.30580427E-0 -0.40339806E-01 -0.10430728E+01 0.57881134E+00 0.29583586E+00 0.11360693E+0 -0.12759822E-01 0.15891755E-01 0.10992417E+01 0.72363704E+00 0.30865162E+0 -0.45499049E-02 0.15620955E-02 -0.73975511E-01 0.11338926E+01 0.60599354E+0 0.14818485E-02 -0.38982523E-03 0.11684743E-01 0.50584486E-01 -0.10937369E+0 -0.33938292E-03 0.85610103E-04 -0.24599651E-02 -0.69153217E-02 -0.35492564E-0 >>>Symmetry p Orbital Energies -0.23017600E+03 -0.48371467E+02 -0.90397012E+01 -0.98104332E+00 LCAO coefficients -0.97855541E+00 -0.52758061E+00 -0.25149723E+00 0.87446361E-01 -0.47938625E-01 0.10876427E+01 0.76602225E+00 -0.28672210E+00 0.88604352E-02 0.47454022E-01 -0.11865194E+01 0.61726151E+00 -0.20930875E-02 -0.58315169E-02 -0.21373199E-01 -0.11193959E+01 >>>Symmetry d Orbital Energies -0.37721992E+02 -0.49332016E+01 LCAO coefficients -0.98731452E+00 -0.44025809E+00 -0.32225825E-01 0.10805455E+01 >>>Symmetry f Orbital Energies -0.51311788E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.378508852E-01-0.302446125E-01 0.508606182E-01-0.153490842E-01 0.581372157E-01 0.612551592E-01-0.609334982E-02 0.242504178E-01 0.626674832E-01 0.559054808E-01 0.205827660E-02-0.781364297E-02-0.228847478E-01-0.454511968E-01 0.500990058E-01 -0.501035617E-03 0.151178317E-02 0.615513035E-02 0.818589923E-02-0.382521683E-01 0.411405010E-01 0.130680973E+00-0.148926775E+00 0.185426438E+00 0.637354700E-01 -0.206938893E+00 0.179117033E+00-0.174773998E-01 0.596681843E-01-0.133179110E+00 0.125354236E+00 0.194769523E+00-0.147967295E+00 0.194769523E+00 0.666666667E-01