%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
He -0.04096904 0.03408836 -3.12181674
Ru -0.00796369 0.00590812 -0.23686865
S 0.85958683 -2.01900952 -0.49080656
S 0.14529816 -0.03440496 2.07566908
S -2.21180021 0.26095595 -0.39129059
S 1.29215599 1.78373714 -0.45256029
H 1.04388306 -2.4280744 0.79250643
H -1.13625823 0.23034075 2.43454296
H -2.64663554 0.30285119 0.89729716
H 1.57804465 2.09229737 0.8409392

-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


