! 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    1.8258251189  -0.9487264570  -1.3562649045
O    2.2882330208  -2.1794669795  -1.9552727113
O    1.8736407986   0.2753818466  -2.1227926489
O    2.3195539576   2.6251437712   1.5490649389
O    0.7706946095   1.6163395941   0.2809563319
O    0.6031635657  -2.9218357669   0.4198102310
O   -5.6713688715  -0.6585210596   1.1530818368
O   -2.9061943276   1.8127514583  -1.7455538666
N    3.6404641287  -1.5315135949   0.6474964519
N    0.2484962729  -1.1054342387  -0.8926417161
N    4.2224847727  -1.0164018244   1.7200772371
N   -1.4566315618  -1.9985131068   0.4063255039
N   -3.5852565123  -1.2796987329   0.7401192850
N   -2.1543463684  -0.0745203390  -0.6994911797
C    2.7115995781  -0.6954555112   0.1463395387
C    2.7051417998   0.4369050642   0.9479881875
C    3.6778782781   0.1670509062   1.9142908915
C    4.0613946709  -2.8481754903   0.2002873918
C    1.8247637437   1.6058522490   0.8677221881
C   -0.1495977788  -2.0650895608   0.0019511367
C    1.5512498127   3.8425716452   1.6092538483
C   -2.4412781513  -1.0694365136   0.1292790224
C    1.6796799401   4.6658267504   0.3489711064
C   -4.5490151787  -0.3915999218   0.5030401742
C   -3.1226149699   0.7995494446  -0.9285011132
C   -4.3777428903   0.6952890053  -0.3390790150
C   -6.7754973598   0.2271232026   1.0074331382
C   -1.6280962011   1.9432869616  -2.3680038523
H    3.9855609380   0.7799097267   2.7458368279
H   -0.4042596447  -0.3304337699  -1.0833133279
H    4.6074482236  -2.7850248353  -0.7364298332
H    3.2078375907  -3.5073192357   0.0905229579
H    4.7185800058  -3.2418599003   0.9671619419
H    1.9679821039   4.3779650087   2.4595426726
H    0.5088221105   3.6137456961   1.8333943883
H    2.7237202116   4.8724718147   0.1141410772
H    1.2168101671   4.1848373041  -0.5113864281
H    1.1793125851   5.6222471679   0.5036642362
H   -5.1453827813   1.4255301124  -0.5446162068
H   -7.1167997720   0.2754058554  -0.0275981215
H   -7.5723985352  -0.1798357497   1.6230023957
H   -6.5317869066   1.2304975235   1.3598799823
H   -0.8398956298   2.0929814630  -1.6316033515
H   -1.3959208800   1.0814131133  -2.9935841806
H   -1.6982899769   2.8257517104  -2.9974148625
H   -1.7249300965  -2.7225419742   1.0598917755
*