%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym 

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1, 1
  5           0        0.976539    0.002157   -0.004394
  8           0        1.818394   -1.142686   -0.085994
  6           0        3.187080   -0.767925    0.098625
  6           0        3.192964    0.757816   -0.089654
  8           0        1.825184    1.141602    0.083120
  1           0        3.818130   -1.295663   -0.629786
  1           0        3.513560   -1.056842    1.111157
  1           0        3.821100    1.281337    0.644295
  1           0        3.530206    1.044612   -1.099259
 28           0       -1.033155    0.007771   -0.004939
 15           0       -3.094078   -0.004921    0.005500
  1           0       -3.878044   -0.396287   -1.139980
  1           0       -3.867640   -0.823046    0.907019
  1           0       -3.909375    1.160649    0.253467

-H -C -N -O -P -B -S -Al -Cl -He -F 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb 0
sdd





