%mem=20000MB
%nprocshared=12
#p b3lyp genecp nosymm 5d 7f empiricaldispersion=gd3 scf=(xqc,maxcyc=1000,conver=8,nosym) symmetry=none scrf=(pcm,solvent=water)

h2_eta1_zrcl5-loose-3frozen6_aq

-1 1
 H	 0.315062000	 0.064547000	-4.047493000
 H	 0.317862000	 0.070408000	-3.303749000
 Zr	-0.004399000	-0.001578000	 0.053912000
 Cl	-0.089963000	-0.021654000	 2.436219000
 Cl	 0.017860000	-2.329770000	-0.717909000
 Cl	 0.026004000	 2.339941000	-0.678271000
 Cl	-2.421696000	 0.008521000	-0.448338000
 Cl	 2.440915000	-0.001262000	-0.286127000

-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

