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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 1
5 0.761763 -0.048978 -0.266477
8 1.363736 0.851177 0.599155
6 2.752569 0.960326 0.203764
6 2.987885 -0.272891 -0.692906
8 1.659311 -0.697703 -1.080916
1 3.374924 0.969585 1.102842
1 2.886992 1.903871 -0.338159
1 3.564230 -0.048199 -1.594529
1 3.469604 -1.097077 -0.153812
42 -1.409258 -0.069741 -0.214124
16 -2.093812 -1.919454 -1.382101
16 -1.965305 -0.041874 1.990505
16 -1.915301 1.845252 -1.332829
1 -2.296640 -2.787914 -0.357030
1 -1.088032 0.878186 2.485407
1 -3.277455 1.856047 -1.433892

-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





