%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 0.95775667 0.0053141 0.00859268
C 1.71077944 0.46867733 -1.09162259
C 3.11091881 0.43580039 -1.09619372
C 3.80674757 -0.06567213 0.00842976
C 3.08693386 -0.53189617 1.11312704
C 1.68689483 -0.49503369 1.10870537
H 1.19379916 0.86421589 -1.96473056
H 3.65767572 0.80210688 -1.96316127
H 4.89390733 -0.09274543 0.00837001
H 3.61487117 -0.92499081 1.98002681
H 1.15095959 -0.86438403 1.98185468
Ir -1.18104254 0.0585728 0.0087745
C -3.07800085 0.10583453 0.00897713
P -0.85036857 2.14376382 0.92632417
P -0.9548807 -2.04032636 -0.90921144
O -4.24008686 0.13480945 0.00905516
H -1.91837687 2.9967102 1.28935084
H -0.10618793 2.1925382 2.12581784
H -0.08627429 3.05328124 0.16216988
H -2.06418783 -2.83905877 -1.27170817
H -0.21485769 -2.12565469 -2.10924411
H -0.23637543 -2.98689835 -0.14584396

-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


