%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 1.00230935 0.01514185 0.00880892
C 1.72444668 -0.56065422 -1.06203111
C 3.11885568 -0.59921041 -1.08474148
C 3.82359289 -0.04932609 -0.01143052
C 3.16015027 0.53184666 1.07171015
C 1.7652786 0.55703186 1.06903849
H 1.18367563 -0.99118691 -1.90203712
H 3.66057375 -1.04372602 -1.91207818
N 5.29074004 -0.08289557 -0.0219335
H 3.73346701 0.95088387 1.89101394
H 1.2568733 1.01153138 1.91658303
O 5.8525101 -0.60202408 -0.99150202
O 5.88948925 0.40974743 0.93928921
Ir -1.12660284 0.06360447 0.02404718
C -3.02615732 0.10640324 0.0376723
P -0.85416413 2.08899954 -1.04566492
P -0.92935576 -1.97289089 1.08947404
O -4.18642093 0.13242809 0.04599179
H -1.95371417 2.88138605 -1.44353841
H -0.10145547 3.06860445 -0.36124112
H -0.13352941 2.07039685 -2.26012784
H -2.05704356 -2.71650877 1.50246121
H -0.22995241 -2.98391133 0.39430986
H -0.19179404 -1.98697711 2.29378616

-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


