%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-1 1
F 0.017713 -0.018499 -2.050112
Fe 0.000578 -0.00082 -0.073054
C -0.015403 0.014491 1.694788
C 0.492465 1.734841 -0.225589
C 1.261484 -1.294511 -0.19396
C -1.747504 -0.445828 -0.226279
O -0.026183 0.02486 2.861121
O 0.807211 2.843155 -0.384262
O 2.067699 -2.120993 -0.333648
O -2.863818 -0.73029 -0.386131

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 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 -Xe -Sn -In -Y -Ga -Hg 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 -Xe -Sn -In -Y -Ga -Hg 0
sdd


