%mem=20000MB
%nprocshared=12
#p opt=(cartesian,loose,maxstep=2) freq=noraman b3lyp/genecp nosymm 5d 7f
empiricaldispersion=gd3 scf=(xqc,maxcyc=1000,conver=8,nosym) symmetry=none

H2_eta1_ZrCl5 complex optimization

-1 1
 H                  0.31479000    0.06454500   -4.03963500
 H                  0.31763400    0.07040400   -3.29587100
 Zr                -0.00438400   -0.00158400    0.05377400
 Cl                -0.08969000   -0.02162100    2.43608300
 Cl                 0.01772800   -2.32988000   -0.71778200
 Cl                 0.02593500    2.34001500   -0.67820800
 Cl                -2.42170700    0.00855700   -0.44833600
 Cl                 2.44084600   -0.00128200   -0.28678400

-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


