%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 -0.00253974 0.00173616 2.5216502
H 0.71308641 0.61610511 2.92285247
H 0.17071754 -0.92471702 2.92435967
H -0.89255885 0.31551742 2.92156094
Zr 0.00066369 -0.00074604 0.15514463
O -0.24427809 1.84288753 -0.30679873
O -1.47264995 -1.13482535 -0.3084885
O 1.7202528 -0.71013562 -0.30416251
C -0.41417099 3.12908459 -0.88966547
C -2.50345405 -1.92291005 -0.89093976
C 2.91911807 -1.20718785 -0.88595077
H -0.56849918 3.86242041 -0.09180838
H 0.48119319 3.39348306 -1.46097983
H -1.28715989 3.11928387 -1.54983432
H -2.05942487 -2.68683535 -1.5368889
H -3.07393615 -2.40699972 -0.09197758
H -3.16832093 -1.28089248 -1.47730525
H 3.36268624 -0.43695125 -1.52469401
H 3.62020107 -1.46660076 -0.08639017
H 2.6956355 -2.09923007 -1.47955475

-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


