! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S   -0.2870361627   1.0956598594   1.3365482758
S    5.7115889325   2.6381837410  -0.8672251638
O   -1.2544390802   2.0852723240   0.8978213410
O    0.3896289622   1.2658752090   2.6039687915
O   -0.9931191365   2.4042220276  -2.3379645051
O    4.6171722646   3.5916880251  -1.0172961012
O    6.1413004106   1.9180271915  -2.0609358739
O   -1.6677183713   0.3927659841  -1.6237482024
O    0.6068613995  -1.6426166699   1.9609300028
O   -4.9089508493  -5.3428847299   0.5624934129
O   -5.3644223103  -0.7411304307   0.1961380994
N    5.4039429993   1.4901746474   0.2910398293
N   -1.1422645689  -0.3273654670   1.3539145217
N   -1.3629317926  -2.6351630566   1.4930057496
N   -3.1289500976  -3.9885028502   1.0358938716
N   -3.3613382522  -1.6476721050   0.8322016324
C    0.9329254158   0.9005382587   0.0659922535
C    3.2364757399   0.5532396811  -0.5260303663
C    4.6619849170   0.2971561097  -0.1127512655
C    2.2432947986   0.6584221737   0.4410949431
C    0.5843077948   1.0674015431  -1.2737651304
C    2.8925730301   0.7181507277  -1.8607282812
C    1.5827022972   0.9802460646  -2.2318167511
C   -0.8241491863   1.2454976827  -1.7386172850
C    7.0861002991   3.4910906234  -0.1514250642
C   -0.5550139142  -1.5337225093   1.6266732415
C   -2.6804245197  -2.7484509851   1.1001459735
C   -2.2896784648   2.6789252221  -2.8833420380
C   -4.3917970136  -4.1297078109   0.6586212285
C   -4.6296429476  -1.8067076782   0.4643274893
C   -5.2174611248  -3.0545693000   0.3537115096
C   -4.0909682623  -6.4715837018   0.8625841213
C   -4.7757981797   0.5536461583   0.3005625748
H    5.2077989572  -0.2043428579  -0.9091767952
H    4.6863990570  -0.3719385201   0.7459607085
H    2.5021015150   0.5489301124   1.4856753734
H    3.6486929553   0.6372516004  -2.6306583443
H    1.3398151047   1.1014786464  -3.2789418726
H    5.0367552401   1.9169886908   1.1370843383
H   -2.1083298943  -0.3328027048   0.9972323071
H    7.3720997263   4.2883282943  -0.8360096392
H    7.9149703070   2.8023108309  -0.0135477615
H    6.7912911070   3.9223364969   0.8033355273
H   -3.0478529317   2.6944481686  -2.1008477973
H   -2.5618822845   1.9487105145  -3.6440876232
H   -2.2176805678   3.6637495588  -3.3334457806
H   -6.2459574339  -3.1828736532   0.0499842432
H   -3.7503250534  -6.4588927621   1.8972923666
H   -3.2291558544  -6.5333028172   0.1989765465
H   -4.7238556832  -7.3405499939   0.7060556343
H   -4.4050516057   0.7502439062   1.3065718120
H   -3.9734043691   0.6854689231  -0.4248125769
H   -5.5726873528   1.2569987525   0.0764094905
H   -0.9004396670  -3.5113614752   1.6961995894
*