! 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   -1.5552971402  -1.3166399419  -0.0863075143
O   -0.4067346550  -0.6639389025   0.8902575677
O   -1.4009443066  -2.7321935231   0.1399290610
O   -1.3840133066  -0.7623589646  -1.4064751872
N    1.8671743515   2.4790831958  -0.2512127106
N   -0.2386115430   1.5166928689   0.2270956260
N   -2.9890100375  -0.8559297916   0.5268239142
N   -0.0559523425   3.7142450798  -0.4265295380
C    2.3777060799  -1.1499151528   0.6677310457
C    2.4200594396  -2.0335440152  -0.5812824678
C    1.7436399868   0.1838366437   0.4074013929
C    2.9839770536  -3.4267563733  -0.3214784901
C    2.4610769139   1.3284986813   0.0288809054
C    0.3769413976   0.3895331844   0.4735496205
C    2.1491075910  -4.2518548410   0.6488764588
C    0.5348968615   2.5323927238  -0.1531244505
C    3.9507578472   1.2924501728  -0.0802544137
C   -1.4714018501   3.8299369410  -0.7117391863
C   -3.3992706994   0.5329476306   0.3319703444
C   -3.3307070231  -1.3876712413   1.8459444343
C   -1.8804828827   3.2245264113  -2.0447072296
H    1.8355781859  -1.6608850327   1.4642998202
H    3.3938332430  -1.0107238709   1.0433854534
H    3.0183368302  -1.5370484385  -1.3506841728
H    1.4124041860  -2.1276769839  -0.9973867012
H    3.0519466749  -3.9562393960  -1.2750351252
H    4.0091979183  -3.3441714497   0.0523873665
H    1.1029666448  -4.2840578801   0.3381273388
H    2.5095152759  -5.2795752018   0.7044052945
H    2.1758265444  -3.8487472651   1.6618770821
H    4.4081735413   1.0852931707   0.8887542472
H    4.3327413204   2.2447312918  -0.4394826956
H    4.2828738295   0.5089217633  -0.7625104970
H    0.5467522757   4.3952633035  -0.8603185749
H   -2.0371262713   3.3744039930   0.0999783348
H   -1.7116377523   4.8919880717  -0.6972480855
H   -3.2127082931   0.8578517565  -0.6862802160
H   -2.9049530271   1.2132777672   1.0254647830
H   -4.4725066663   0.5759593702   0.5032251022
H   -2.8069292634  -0.8703273256   2.6520467577
H   -4.4003094363  -1.2505926955   1.9861999729
H   -3.1268476491  -2.4520468942   1.9068214400
H   -1.6563025193   2.1582778099  -2.0847081078
H   -1.3631339761   3.7118179830  -2.8722614127
H   -2.9525114912   3.3473807329  -2.2034595256
*