%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 0.067205 -1.438127 -0.106346
C 1.208283 -2.121025 0.381477
C 1.279131 -3.516489 0.484235
C 0.188252 -4.310771 0.117764
C -0.976373 -3.675026 -0.323619
C -1.029359 -2.278567 -0.420799
H 2.068815 -1.552321 0.727049
H 2.188335 -3.981544 0.865931
H 0.236434 -5.39564 0.196098
H -1.855324 -4.265588 -0.583022
H -1.975359 -1.835044 -0.72411
Ru -0.089559 0.676758 -0.118961
S -0.319594 3.220636 -0.026058
S 2.065047 1.016842 -0.569381
S -0.879503 0.504124 1.97485
S -1.422041 0.741381 -1.898111
H -0.9593 3.343286 1.161705
H 2.541613 -0.228172 -0.851527
H -0.879315 -0.834379 2.221595
H -1.432955 -0.547963 -2.341268

-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


