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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2 1
C 1.109113 -0.003763 0.000502
C 1.861171 1.170283 0.223138
C 3.262999 1.185002 0.223138
C 3.979101 0.002564 -0.003832
C 3.26755 -1.183049 -0.228492
C 1.865665 -1.17455 -0.22408
H 1.330364 2.103602 0.402158
H 3.798321 2.120233 0.400545
H 5.07038 0.004979 -0.005499
H 3.806453 -2.115921 -0.407469
H 1.338476 -2.110259 -0.401316
Zr -1.249696 -0.009248 0.00441
Cl -3.831838 -0.014464 0.008632
Cl -1.135467 2.08318 -1.405942
Cl -1.12853 1.416876 2.085812
Cl -1.129212 -1.43513 -2.077172
Cl -1.121864 -2.101216 1.414245

-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


