%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
N 3.16995211 -0.17444411 0.29851801
C 1.90121345 -0.59596691 0.44650153
N 1.06139532 0.33193058 -0.02137345
C 1.84303688 1.38485105 -0.48447929
C 3.15952451 1.0774622 -0.28886935
H 1.61340508 -1.54316745 0.87924132
H 3.99559334 -0.69343933 0.57420413
H 1.40475535 2.27191385 -0.91745628
H 4.06594422 1.62075281 -0.50813874
Zr -1.20334359 0.15357475 -0.02777844
O -1.87529632 1.61062659 1.02472564
O -1.44968592 -1.57913894 0.77700801
O -1.75966284 0.2530823 -1.86157562
C -2.57744803 2.60255029 1.7558022
C -1.95992014 -2.78715717 1.31940468
C -2.38245198 0.3036129 -3.13477127
H -1.85957284 3.32466653 2.15891786
H -3.28143566 3.11956726 1.09505109
H -3.12373019 2.13469005 2.58161095
H -2.48271306 -3.35180458 0.54018345
H -1.12858122 -3.38781992 1.70434684
H -2.65105943 -2.56284665 2.1387465
H -3.11567482 1.11690977 -3.1555051
H -1.61902031 0.48257492 -3.89925695
H -2.88340285 -0.64867149 -3.33841526

-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


