%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
15 1.556179 0.502384 0.000000
17 1.545021 2.545879 0.000000
17 2.727613 0.009059 -1.609143
17 2.727613 0.009059 1.609144
46 -0.639420 -0.428178 0.000000
15 -1.016137 -0.588387 2.303835
15 -1.016136 -0.588387 -2.303835
1 -2.085000 -1.040858 0.000000
1 -0.001564 -0.173366 3.187541
1 -2.124068 0.123942 2.796085
1 -1.283708 -1.882215 2.785120
1 -0.001564 -0.173366 -3.187541
1 -1.283708 -1.882215 -2.785121
1 -2.124067 0.123942 -2.796086

-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





