%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
15 1.234035 -0.007707 -0.007480
17 2.162685 1.509189 -1.058758
17 2.134789 -1.684541 -0.810842
17 2.165551 0.126714 1.832030
26 -0.969368 0.011094 0.004425
6 -2.773894 0.024952 0.014239
6 -0.979133 -1.481843 1.027864
6 -0.983789 -0.128610 -1.800744
6 -0.955689 1.643732 0.786096
8 -3.922931 0.033068 0.020782
8 -1.007767 -2.432515 1.680007
8 -1.016069 -0.217887 -2.950091
8 -0.970595 2.683707 1.284210

-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





