%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
C 0.95405279 0.10673944 0.13960402
C 1.63361473 -0.43417565 1.25563942
C 3.02333606 -0.40730483 1.36941145
C 3.80078916 0.17064442 0.35577772
C 3.16704502 0.71735748 -0.76586309
C 1.76608488 0.67767399 -0.85653541
H 1.06175035 -0.89096677 2.06186378
H 3.52772745 -0.82842828 2.23531358
O 5.15882396 0.15010044 0.5566353
H 3.73838445 1.17230848 -1.56858109
H 1.30340207 1.11149673 -1.74188226
C 5.99477225 0.72141378 -0.43776337
H 5.78474721 1.79185264 -0.57340701
H 7.01778445 0.59628379 -0.07685027
H 5.88306368 0.20565074 -1.40205442
Ir -1.18056512 0.05846075 -0.02181694
C -3.07034874 0.01867422 -0.17025148
P -1.0184146 2.0842752 1.0574599
P -0.76757856 -1.9558984 -1.05467454
O -4.22911782 -0.00413756 -0.26422263
H -2.14748479 2.8663333 1.39631932
H -0.36660313 2.07768606 2.31041552
H -0.24291987 3.07605858 0.41716553
H -1.79650985 -2.78500452 -1.55977007
H 0.06841826 -1.91787573 -2.1925027
H -0.05809849 -2.91519424 -0.29888319

-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


