! 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    2.2190057947   0.7722147498   1.7541423690
S    2.3000492336  -0.6708834370  -0.7686232047
O    2.3311076458   2.1743072974   2.1024357666
O    0.9182934243   0.1336806116   1.7757655240
O    2.2914634928  -1.8831960825   0.0160087267
O    3.0855471453  -0.5919058903  -1.9733569012
O    1.0400804879   1.6299010629  -2.1171394195
O   -5.4219473919   0.7786585191  -0.2158632942
O   -2.4387952887  -2.5830187926   0.9454803368
N    2.7893915982   0.6281818930   0.1687829151
N    0.7123969142  -0.3775335688  -1.0953428087
N   -1.0607324143   1.0552099636  -1.5246844195
N   -3.2402890032   0.9200545880  -0.8849409453
N   -1.7373231222  -0.8020906625  -0.3035786870
C    3.9627324553   1.4036868848  -0.2566576507
C    3.3677946530  -0.1539915147   2.7251392537
C    0.2883933621   0.8241292217  -1.6123447369
C   -2.0515215018   0.3483224308  -0.8719676212
C   -4.2038551147   0.2666986138  -0.2496187944
C   -2.7099386528  -1.4393197469   0.3411916496
C   -4.0002096153  -0.9443642110   0.4017420869
C   -5.6697905539   2.0289761862  -0.8552972363
C   -1.0961058334  -3.0661749405   0.9341347611
H    3.7888093075   1.8315750135  -1.2386849148
H    4.8677417605   0.8012859739  -0.2612153559
H    4.0986278203   2.2288775078   0.4352553374
H    3.3361501354  -1.1986792612   2.4283834109
H    4.3678271906   0.2517540663   2.5869309540
H    3.0729787017  -0.0541670257   3.7689363198
H   -1.3582819786   1.9302263145  -1.9359926584
H   -4.7927229109  -1.4603475659   0.9230608515
H   -5.0646327307   2.8273503496  -0.4277041520
H   -5.4918516392   1.9752956379  -1.9286532778
H   -6.7197927829   2.2433350827  -0.6780067760
H   -1.1128781022  -3.9945873311   1.4976698402
H   -0.7512262156  -3.2754028633  -0.0785124207
H   -0.4170312025  -2.3683518844   1.4240273739
H    0.0025541140  -0.9322319864  -0.5858867423
*