%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
S 1.186681 -0.582438 0.672379
C 1.896987 -1.632373 -0.433935
N 2.388178 -2.368608 -1.208275
Ru -1.255059 -0.254065 0.091689
S -3.60918 0.231781 -0.326268
S -0.851609 1.938138 -0.178373
S -1.811157 -1.097822 2.09164
S -1.290785 -1.586553 -1.683714
H -4.165848 -0.871052 0.228035
H 0.503593 1.995347 -0.073457
H -0.609955 -1.526844 2.565641
H -0.016771 -2.061975 -1.745363

-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


