%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:

2 1
S 2.42695848 0.03826998 0.12627459
H 2.70357478 0.86196801 1.16337203
Y -0.10128631 0.00842559 -0.0025536
O -2.56066984 -0.09528892 -0.20279991
O -0.06517735 1.80091708 -1.54775303
O -0.62086826 1.50231776 1.78246369
O -0.06625633 -1.5077593 -1.83265162
O -0.16731088 -1.84473277 1.46898296
H -3.21917824 0.3804503 0.3387663
H -3.07965562 -0.6200699 -0.84212902
H -0.73527966 2.30073396 -2.0522476
H 0.8082348 2.17067726 -1.78876019
H -0.58633808 2.47814603 1.74300403
H -0.63591254 1.2798195 2.73381206
H 0.10441983 -1.2706614 -2.76525724
H 0.11634874 -2.46590928 -1.77008492
H 0.68539169 -2.17482119 1.81766286
H -0.8677472 -2.4135207 1.8421486

-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


