! 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    1.1278900535  -2.5390033921   1.4722112297
O    2.5197326927  -2.7407271841   1.0693051193
O    0.1411935295  -2.6745835366   0.1069505808
O   -2.7800058783  -0.1518361781   0.3123779365
O   -0.9600801250  -1.0171965492   2.7967194031
O   -0.6380049690   4.5765421961  -0.9006966225
O    3.1479703219   1.8920130014  -0.9327065870
N   -2.8539056199  -2.3618731315  -0.1505507507
N    1.0231085812  -0.8777631688   1.7117539353
N    1.2370120699  -1.4875020552  -1.5178594871
N   -0.3785617174   0.9755800141   1.8932603381
N   -0.5054641821   2.7875595442   0.5163793269
N    1.4234320042   1.4298569190   0.4970601728
C    0.1281059157  -1.6902821261  -0.8425899112
C   -1.0502896962  -0.9680606881  -1.0329541714
C   -2.3013488349  -1.1447752971  -0.2283742180
C   -1.0022716778   0.0681156655  -1.9581556981
C    0.1615347427   0.3010105887  -2.6701618483
C    1.2532049760  -0.5108293300  -2.4187527474
C   -2.5056083724  -3.4915899675  -0.9855050071
C   -3.9726920398  -2.5890201714   0.7408421819
C   -0.1608350842  -0.3513732200   2.1703431717
C    0.2121621015   1.7557271693   0.9155966960
C    0.0343115285   3.5370611849  -0.4346339809
C    1.9486003317   2.1872745723  -0.4605211207
C    1.2862208784   3.2843816820  -0.9822261295
C   -1.9486286030   4.8327230544  -0.4014103761
C    3.8847191011   0.8217801897  -0.3445412055
H   -1.8777259872   0.6809767559  -2.1249499241
H    1.6329318946  -0.2540473481   1.1613379900
H    2.1789906421  -0.3745228827  -2.9634153149
H   -3.4149014667  -3.8909260349  -1.4369086661
H   -1.8464589512  -3.2077284422  -1.8003544991
H   -2.0375159919  -4.2896021147  -0.4096367973
H   -4.0288532963  -1.8165677099   1.5010125910
H   -3.8424344915  -3.5498574971   1.2392323155
H   -4.9186142558  -2.6138948998   0.1961772927
H   -1.3001284060   1.2905267959   2.1666017276
H    1.7122829251   3.9001894777  -1.7604014108
H   -1.9389525110   5.0558250780   0.6647179208
H   -2.6209494375   3.9959725059  -0.5886722656
H   -2.3031971675   5.7039019567  -0.9449543982
H    3.3825528075  -0.1386316966  -0.4646156585
H    4.0788045688   1.0018976270   0.7127065251
H    4.8302490323   0.7887559944  -0.8780746376
H    0.2232245080   1.0926018363  -3.4022533090
*