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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1, 1
5 0.970339 0.115056 -0.162590
8 1.862200 -0.110995 0.894991
6 3.179106 0.270608 0.492990
6 3.090492 0.369260 -1.042281
8 1.691474 0.494028 -1.303496
1 3.901606 -0.478956 0.838368
1 3.428521 1.238084 0.953400
1 3.619494 1.238601 -1.451353
1 3.470626 -0.537379 -1.536604
26 -1.057254 -0.006415 -0.039519
6 -2.835244 0.020106 0.097651
6 -0.777578 -1.263323 1.176467
6 -0.994648 -0.481496 -1.745461
6 -0.754252 1.667098 0.397575
8 -3.998609 0.049173 0.190661
8 -0.600005 -2.098764 1.975524
8 -0.956598 -0.804098 -2.869075
8 -0.524721 2.781378 0.689392

-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





