%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:

0 1
S 1.27202053 -0.21807876 -1.13880551
C 2.18199025 -1.43760097 -0.24504273
C 3.21517819 -0.8651255 0.41977138
C 3.2711559 0.57472585 0.27490593
C 2.27990878 1.08121624 -0.49845204
H 1.87929696 -2.47455862 -0.30248849
H 3.92188533 -1.43282012 1.01533312
H 4.02399941 1.19350713 0.7510812
H 2.05738127 2.10616708 -0.76333104
Cr -0.75298056 -0.01338319 0.11377953
O -1.49543663 -1.36733356 -0.24724017
O -0.3198477 0.12190094 1.62972109
O -1.39142823 1.29517389 -0.51458015

-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


