%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 3
S -1.3330758 0.14330515 -1.13168362
C -2.25811845 1.22490255 -0.0966139
C -3.15494557 0.53184081 0.66194321
C -3.09951434 -0.893673 0.44591972
C -2.15774757 -1.26515761 -0.47168823
H -2.15123154 2.29879655 -0.20279325
H -3.86724594 1.00924189 1.32714671
H -3.7700545 -1.59921524 0.92683075
H -1.97341649 -2.24755579 -0.89143955
Cr 1.04042801 0.05859597 0.01144496
O 2.976171 0.0710392 0.97579262
O 0.27678693 -1.33982308 1.36492511
O 0.59703741 1.72102223 1.22645541
O 1.4987199 -1.58336996 -1.21746453
O 1.84181321 1.41410602 -1.3841299
H 3.34992282 -0.61988374 1.55272595
H 3.73921735 0.50029693 0.54720939
H 0.44801948 -1.39239575 2.32223154
H -0.66850423 -1.56960345 1.22440256
H -0.31952646 1.89908954 1.51137736
H 1.18951404 1.98771881 1.95320961
H 1.37529868 -2.49301973 -0.89018662
H 2.17468693 -1.62322128 -1.91789217
H 1.61218884 1.42232571 -2.33164773
H 1.97927627 2.34573527 -1.13070441

-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


