! 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   -1.5696015661   1.5817266517   1.2893673117
O   -1.0824595966   1.0441318802   2.5404156932
O   -2.0934034988   2.9265871087   1.2426428432
O   -1.4610333938   2.0579631590  -1.5934264397
O    3.6832569418  -0.0475798931   1.3195808929
O    4.6038236122  -0.5400173237  -3.2023175355
N   -3.9868138394   0.8383574182   0.1742188923
N   -0.2908838634   1.4367048246   0.2468753636
N   -4.6916556086  -0.2192332182  -0.1828727850
N   -0.3626108029  -1.5540435021   1.0486733329
N   -1.8843625215  -3.1413444939   1.1025805723
N    0.1423584008  -2.7301222078   1.3068422542
N    0.6412111510   1.2863774273  -1.8763581787
N   -0.7392280432  -3.6848809275   1.3435185912
N    2.1565994288   0.6266799513  -0.2439262834
N    2.6189605434   0.3846423028  -2.5452883273
C   -2.7702262668   0.4782661115   0.6406215863
C   -2.6966606230  -0.9047834207   0.5800776007
C   -3.9379667970  -1.2742140553   0.0514539806
C   -1.6431954611  -1.8321603216   0.9227197295
C   -4.5761330846   2.1548471365   0.0108872611
C   -0.4364916827   1.6295771729  -1.1019179502
C    1.8596802854   0.7406698547  -1.5263155162
C    1.5510699289  -2.9627927728   1.5299382665
C    3.3368813128   0.0907620298   0.0503622184
C    3.7914810518  -0.1508583677  -2.2354165915
C    4.2218058473  -0.3310176202  -0.9255695858
C    2.8166718251   0.4549628345   2.3338253614
C    4.1908657097  -0.3920411211  -4.5591124661
H   -4.2947420970  -2.2663130279  -0.1722248926
H    0.5718533298   0.9843028781   0.5800280524
H   -3.9714718449   2.7699139244  -0.6477099126
H   -4.7038795203   2.6492122505   0.9690251293
H   -5.5509770396   2.0062083120  -0.4396590351
H    1.7041955070  -4.0323318988   1.6219761451
H    1.8714141753  -2.4756695041   2.4466944311
H    2.1223126290  -2.5942397053   0.6831540186
H    5.1806850014  -0.7668274742  -0.6870325512
H    2.6849404468   1.5338096207   2.2504621282
H    3.3057963196   0.2285385326   3.2767707425
H    1.8413231531  -0.0323231496   2.3198177117
H    4.0181436806   0.6519480809  -4.8176189131
H    3.2922694568  -0.9704274035  -4.7712006733
H    5.0118203190  -0.7769737466  -5.1573520105
H    0.4890072253   1.3962659618  -2.8703619376
*