%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
I 1.858315 0.00003 0.008541
Nb -1.069756 0.000022 -0.028493
N -3.001822 0.001434 0.48361
N -1.305465 -0.004993 -1.98475
N -0.834228 1.833622 0.763816
N -0.834553 -1.830413 0.771169
H -3.754998 -0.00043 -0.199577
H -3.385093 0.004196 1.427653
H -1.259438 0.828638 -2.568042
H -1.259502 -0.84186 -2.563383
H -1.618999 2.383634 1.10257
H 0.049597 2.222246 1.078972
H 0.049427 -2.217938 1.087267
H -1.619237 -2.37855 1.11313

-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


