%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 1.079115 0.108654 -0.147477
8 1.883037 0.056192 0.936077
6 3.231708 0.310396 0.449924
6 3.101782 0.307542 -1.097769
8 1.667954 0.282633 -1.349835
1 3.885857 -0.477789 0.829687
1 3.554937 1.276415 0.848314
1 3.515998 1.202985 -1.566744
1 3.538307 -0.582098 -1.560763
25 -0.981977 -0.011703 0.034063
8 -1.193122 1.533236 0.149376
8 -1.072779 -0.871414 1.331619
8 -1.314041 -0.706949 -1.321573

-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





