%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
N -1.40268645 0.06742464 0.11657518
C -2.62842819 0.06914264 0.120002
S -4.19137865 0.07184035 0.12499659
Y 0.701971 0.04013963 0.06665806
O 3.16211835 0.10544242 0.14092663
O 0.68102626 1.88774072 -1.433286
O 1.20887762 -1.1936292 -1.93132492
O 0.6774558 1.28721401 2.08645793
O 0.70083984 -2.12554282 1.05326598
H 3.79735974 0.5013915 0.76681669
H 3.71096936 -0.31906745 -0.54615768
H 1.36541681 2.4984281 -1.76586356
H -0.17961219 2.26807056 -1.69833062
H 1.13417172 -0.84081234 -2.8386682
H 1.14309079 -2.16377755 -2.01980923
H -0.20734979 1.50627009 2.44039125
H 1.32113784 1.67073442 2.71066261
H -0.15517655 -2.5401561 1.27908184
H 1.39174668 -2.68926762 1.44929445

-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


