%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
C -0.505488 0.009489 -0.0023
C -1.22329 -1.199625 -0.001687
C -2.622883 -1.21268 0.000117
C -3.339326 -0.009175 0.001528
C -2.639997 1.201886 0.000217
C -1.237824 1.208562 -0.001649
H -0.682125 -2.143012 -0.003245
H -3.156014 -2.163043 0.000455
H -4.42835 -0.016945 0.002946
H -3.185366 2.145343 0.000677
H -0.703572 2.155075 -0.003079
Cr 1.51191 0.001862 0.000207
O 1.882142 1.557764 -0.040149
O 1.887647 -0.7441 1.364753
O 1.890516 -0.815269 -1.322113

-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


