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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.201654 -0.441939 0.029532
N 2.061512 -0.929511 -0.90437
C 3.391498 -0.775681 -0.537025
C 3.377036 -0.157362 0.673775
N 2.038805 0.036977 0.98836
H 4.211046 -1.109867 -1.154097
H 4.181429 0.154633 1.321634
H 1.732783 -1.365558 -1.7568
H 1.689586 0.466715 1.835767
Ru -0.885481 -0.320069 -0.055917
S -3.31368 -0.08513 -0.194156
S -0.707174 1.678423 -1.058639
S -0.950764 -0.459376 2.170558
S -0.904351 -2.194848 -1.27379
H -3.666445 -1.297143 0.29704
H 0.632515 1.898125 -1.135986
H -2.266368 -0.231231 2.42501
H -2.20751 -2.282984 -1.646743

-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


