! 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   -2.1222201225   1.8480632885   0.1552511435
O   -1.9243460624   2.1656938850   1.5517454342
O   -2.8084867455   2.7894050327  -0.6991542023
O   -1.3092959493   0.9340555081  -2.5076623688
O    4.7891780919  -1.6135997804  -1.0802169278
O    2.9288707615   1.1936029469   2.1103981544
N   -4.1428189772   0.0761093438  -0.4749633706
N   -0.6070884053   1.5354177742  -0.4329595377
N   -4.4364792643  -1.2117175661  -0.5146999619
N   -0.3627612421  -2.3507645037   0.4080050972
N   -0.4422203108  -0.6790481885   1.8367070606
N    0.6865167455  -2.2984423509   1.1832425292
N    0.8254971037   0.4791792371  -1.9290765484
N    0.6636945523  -1.3175003762   2.0360135288
N    2.8119575188  -0.5532862308  -1.5207519335
N    1.8770977278   0.8823396375   0.1028688706
C   -2.8980614027   0.2774314793   0.0042739737
C   -2.3613734278  -0.9651709608   0.2978056701
C   -3.3782296283  -1.8544529375  -0.0621864832
C   -1.0632594069  -1.3175843892   0.8341864890
C   -5.1314193841   1.0380984516  -0.9286204275
C   -0.4234886617   0.9876322743  -1.6815635795
C    1.8831050763   0.2653572549  -1.0653382027
C    1.7683474324  -3.2572039042   1.1215417260
C    3.8251080478  -0.7946613648  -0.6984132981
C    2.8919722234   0.6197677547   0.9228167925
C    3.9239221125  -0.2322041978   0.5686271468
C    4.7129991837  -2.2254630068  -2.3665668546
C    1.8847439655   2.0909930117   2.4849018508
H   -3.3740644161  -2.9298852936   0.0119476533
H    0.1911369734   1.5161107615   0.2201713378
H   -4.8252358003   1.5003502513  -1.8623921104
H   -5.3046946293   1.8004362495  -0.1755445816
H   -6.0531239732   0.4908909292  -1.0898358877
H    1.4467647745  -4.2027207670   1.5506318063
H    2.6069029840  -2.8675822761   1.6878499286
H    2.0564717496  -3.4129390497   0.0867262102
H    4.7490962879  -0.4449550304   1.2320604031
H    5.6016802198  -2.8446265140  -2.4478349061
H    4.7170751849  -1.4857171377  -3.1660420198
H    3.8286602760  -2.8550586057  -2.4615837171
H    0.9158366628   1.5929253329   2.5205498934
H    1.8353287526   2.9509907995   1.8172057134
H    2.1385129062   2.4337195629   3.4838216374
H    0.9162992148   0.0356599094  -2.8341170351
*