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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.02175561 0.05807462 -0.00054283
C 1.73201115 -1.16789616 -0.0005722
C 3.11760988 -1.19102202 -0.00087057
C 3.84042309 0.01854087 -0.00114602
C 3.1584513 1.24687351 -0.00112975
C 1.76246413 1.25635132 -0.00082585
H 1.19613431 -2.11480217 -0.00035495
H 3.67051962 -2.12556949 -0.0008956
O 5.18997288 -0.11059104 -0.00143087
H 3.69683885 2.1878526 -0.00134599
H 1.24940719 2.21343356 -0.00081298
C 6.00051886 1.06367599 -0.00176134
H 5.82041301 1.66850724 0.89605066
H 7.03165811 0.70774279 -0.00198337
H 5.81995755 1.66831262 -0.8996128
Ti -0.97166251 -0.02144745 -0.00011361
Cl -1.68203721 2.05336346 0.00017244
Cl -1.53054296 -1.12129599 1.81422139
Cl -1.53132755 -1.12104473 -1.81435894

-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


