! 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
Cl   0.6249880517   0.9658884676  -2.3573220869
S    1.4561883989   1.4934339382   0.9092316399
O    2.1802743715   1.4817851300   2.1609868782
O    1.1030699421   2.7554323501   0.2957020250
O    0.8964896326  -1.2545457019   1.7307806700
O   -3.7142812483   2.2985057433  -0.5791124546
O   -5.5941329639  -1.9247072226  -0.1622826263
N    3.4061705666  -0.2899510431  -0.0213873068
N    2.7728271981  -0.5653923834  -2.1565240621
N   -0.0060234065   0.7216934750   1.0814229689
N   -1.2981153339  -1.2046014286   1.1915482618
N   -2.4973757736   0.5808587910   0.3115130256
N   -3.4423444185  -1.5700177459   0.5244517718
C    2.3012055754   0.5115845539  -0.2363027338
C    3.6562668117  -0.9193390265  -1.2220479934
C    1.9605382271   0.2856511997  -1.5554331072
C    4.1625463426  -0.5257851405   1.0870267581
C    4.7337111405  -1.8082952886  -1.3221562095
C    5.2053997720  -1.3908313822   0.9975786985
C    5.5013544254  -2.0406602542  -0.2178583868
C   -0.0703845882  -0.6172699606   1.3643799531
C   -2.4625599296  -0.6960324522   0.6514733906
C   -3.6327531299   1.0303852758  -0.2143592575
C   -4.5687511395  -1.1064559281  -0.0003554440
C   -4.7350477556   0.2153645126  -0.3968614656
C   -2.5745443462   3.1391840883  -0.4144066693
C   -5.4535362967  -3.2952879611   0.2046242685
H    3.9047419753  -0.0074718299   1.9931000068
H    4.9234841782  -2.2898935649  -2.2699666945
H   -0.8546617550   1.1632564832   0.6935528731
H    5.8019627090  -1.5714264571   1.8785116603
H    6.3368507440  -2.7238789779  -0.2701605144
H   -1.3257504176  -2.1894650951   1.4215538275
H   -5.6578647148   0.5790378322  -0.8239232560
H   -2.8755419088   4.1179260599  -0.7765456420
H   -1.7284508125   2.7921371002  -1.0084085175
H   -2.2838566105   3.2245102402   0.6325950719
H   -4.6649251880  -3.7852092253  -0.3653095648
H   -6.4060288939  -3.7605571401  -0.0327196948
H   -5.2554614265  -3.4099980764   1.2696480460
*