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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2, 5
6 -1.179422 -0.016918 0.009396
6 -1.884456 -1.241694 0.096950
6 -3.284684 -1.321960 0.102810
6 -4.057684 -0.154280 0.020617
6 -3.399972 1.080880 -0.065143
6 -1.997411 1.135471 -0.069351
1 -1.312137 -2.167963 0.167559
1 -3.777920 -2.295085 0.172801
1 -5.148039 -0.206705 0.025051
1 -3.984365 2.002843 -0.127794
1 -1.507006 2.107411 -0.133216
26 0.921473 0.037185 -0.007758
17 1.807249 -1.184335 1.893131
17 1.844658 -1.070277 -1.956866
17 1.443167 2.414329 0.024662

-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





