%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:

0 1
C 0.00118889 -0.0004956 2.4658778
H 0.65826124 -0.78531104 2.8723774
H 0.35338228 0.96139646 2.87060284
H -1.00723402 -0.17615226 2.87245889
Zr 0.00091015 -0.00050339 0.19905357
O 1.85466401 0.31880047 -0.31356335
O -1.20087714 1.44572625 -0.31387578
O -0.65033561 -1.76505329 -0.31352327
C 3.13477444 0.54591281 -0.83547513
C -2.03857497 2.44020133 -0.83509027
C -1.09667368 -2.98665529 -0.83355088
H 3.87229426 0.57108897 -0.02174724
H 3.41287923 -0.25456478 -1.53535712
H 3.16828568 1.50653844 -1.36835928
H -2.85305862 1.99005234 -1.41982504
H -2.47779217 3.02689503 -0.01684147
H -1.47097506 3.11887129 -1.48715136
H -0.31326277 -3.45355498 -1.44696201
H -1.35384799 -3.6714108 -0.01396569
H -1.98904716 -2.83653897 -1.45736461

-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


