! wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF
! PAL8 VeryTightOpt defgrid3

%maxcore 4096

%geom
  Step qn
  MaxIter 400
  # MaxStep 0.1
  Calc_Hess true
  Recalc_Hess 10
end

%method
  Z_tol 1e-10
end
  
%chelpg
  grid 0.1
  rmax 3.0
end

* xyz 1 1
O        0.2590670000      0.2549220000      0.1604200000                 
H        1.1006950000      0.2506750000      0.6335390000                 
H       -0.2296380000      1.1772640000      0.2428380000                 
H       -0.3977320000     -0.4739150000      0.5240030000                 
O       -1.4750810000     -1.2879790000      1.0392430000                 
H       -1.6930120000     -2.1539840000      0.6843760000                 
H       -2.2969830000     -0.7946500000      1.1957570000                 
O       -1.1144130000      2.2973600000      0.4342880000                 
H       -1.1609200000      3.0455150000     -0.1668820000                 
H       -2.0106090000      2.0416750000      0.7060670000                 
O       -3.3840000000      0.8321840000      1.3405490000                 
H       -4.1982020000      0.8249930000      0.8268280000                 
H       -3.6567650000      1.0175920000      2.2460870000                 
*