%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:

1 1
P 1.55429755 -0.00070758 0.00183145
Cl 2.35304564 -0.24527845 -1.85222603
Cl 2.35111915 -1.48431799 1.1416247
Cl 2.35014971 1.72832377 0.71771082
Zr -1.24985908 0.00068838 -0.00030374
O -1.59644403 1.46584081 -1.18267364
O -1.59793648 0.29277381 1.85935204
O -1.60255453 -1.75423733 -0.67917425
C -2.01658571 2.53300362 -2.02428449
C -2.0180643 0.48732218 3.20446376
C -2.0256562 -3.01617448 -1.18132691
H -1.14021643 2.94368162 -2.53563907
H -2.72664543 2.15361866 -2.7654516
H -2.48762496 3.31289096 -1.41832868
H -2.47676137 -0.43197706 3.58095333
H -1.1437297 0.73834244 3.81329686
H -2.73858396 1.30992463 3.244846
H -2.50754735 -2.8795709 -2.15415852
H -1.14909406 -3.66222934 -1.2927643
H -2.72712547 -3.47175274 -0.47575872

-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


