! 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   -1.8851976346  -1.1454733556  -0.9694165058
O   -0.2465338632  -1.0354937823  -0.8647194148
O   -2.0041426854  -2.4923585378  -1.4705429600
O   -2.4087286622  -0.0467845260  -1.7374801364
N    1.9169529223   2.3090178526  -0.1997651614
N   -0.1688771453   1.2053053055  -0.3664164864
N   -2.4775974462  -1.1055506652   0.5402975528
N   -0.0358139984   3.4692966916   0.0273353893
C    2.5583419057  -1.3406218817  -0.9387023902
C    2.9897316938  -2.0809233751   0.3316288638
C    1.8571426781  -0.0370951403  -0.6814689792
C    1.8466515783  -2.4914230513   1.2494146530
C    2.5387798537   1.1634410241  -0.4467495399
C    0.4749760500   0.0978279154  -0.6247413558
C    2.3351853197  -3.2728335351   2.4598546626
C    0.5806464092   2.2927673750  -0.1743530602
C    4.0325550485   1.2121480118  -0.4875808255
C   -1.4621088306   3.6525379417   0.1630359230
C   -2.7375934145   0.1747265209   1.1923141063
C   -2.0213584764  -2.1495508394   1.4553076476
C   -1.9401371907   3.6628810925   1.6055502845
H    3.4441274122  -1.1571465570  -1.5504811340
H    1.9235027702  -1.9981482585  -1.5346010608
H    3.6961358866  -1.4642630362   0.8960917108
H    3.5448755515  -2.9741049636   0.0293848136
H    1.3087962128  -1.6025605264   1.5924239878
H    1.1242801617  -3.0940997737   0.6914621292
H    2.8430797256  -4.1916089164   2.1605111320
H    3.0409019655  -2.6863314291   3.0513855108
H    1.5103206977  -3.5527454878   3.1163424357
H    4.4098427864   0.8914492311  -1.4601882586
H    4.4772202559   0.5520144962   0.2579317811
H    4.3875433958   2.2227052406  -0.3018876354
H    0.5621492034   4.2503473506   0.2422126879
H   -1.7238149648   4.5973443335  -0.3143741948
H   -1.9653241088   2.8693274905  -0.4000912620
H   -1.8613584246   0.5425860832   1.7234323391
H   -3.5396401171   0.0138728526   1.9099736920
H   -3.0684986145   0.9209877059   0.4792526327
H   -1.9395041953  -3.1101596135   0.9561830634
H   -1.0655893821  -1.8975788838   1.9190117619
H   -2.7675762023  -2.2500060417   2.2402901141
H   -1.6856706606   2.7352118252   2.1183147997
H   -3.0234471122   3.7837285830   1.6437335020
H   -1.4930434153   4.4871693767   2.1624228077
*