%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 1.226606 -0.031083 0.016263
N 2.048392 -1.090505 0.204144
C 3.374941 -0.728028 0.114917
C 3.38739 0.616703 -0.138211
N 2.068152 1.00961 -0.191227
H 4.182743 -1.433692 0.238877
H 4.208194 1.304434 -0.276429
H 1.71872 -2.030547 0.394174
H 1.74884 1.958292 -0.355591
Ti -0.883862 0.01557 -0.001292
Cl -1.255643 2.132365 0.133904
Cl -1.404397 -1.183178 1.703047
Cl -1.399334 -0.87864 -1.881409

-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


