%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:

1 3
N -1.10267647 0.03455614 -0.03755466
C -2.2963902 -0.10027963 -0.00952043
S -3.88564975 -0.27231795 0.02570764
Cr 0.85254151 0.05574506 0.03247309
O 2.97684734 -0.02689445 0.11962413
O 0.84161237 1.50674236 -1.51384276
O 1.1731295 -1.4755156 -1.40992463
O 0.67514706 1.70795199 1.37886432
O 0.76050973 -1.60264474 1.39277278
H 3.37160816 -0.48558796 -0.6443666
H 3.59364386 0.67809154 0.37837836
H 1.1228415 2.41635197 -1.30770603
H -0.09583671 1.56965466 -1.7790874
H 0.64192291 -1.42948413 -2.224161
H 1.01330982 -2.35977555 -1.03366655
H -0.28455032 1.88891114 1.40418932
H 0.98118831 1.72335465 2.30114219
H -0.15031551 -1.73313171 1.71404748
H 1.3613299 -1.75450979 2.14148173

-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


