%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 1.2875643 -0.25631176 -1.22956758
C 2.12334835 -1.47338626 -0.2106933
C 3.12466628 -0.85719381 0.47268797
C 3.18183602 0.59286432 0.2950179
C 2.22482724 1.10206221 -0.52601941
H 1.86110829 -2.52278696 -0.31628672
H 3.84026849 -1.41077225 1.07870305
H 3.9439645 1.21901838 0.75643899
H 2.04279744 2.11215806 -0.8833827
Os -0.73709566 -0.01529044 0.10013351
O -1.61423136 -1.43529999 -0.21283346
O -0.29309422 0.16607295 1.72382327
O -1.50512508 1.35104156 -0.55336943

-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


