! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.7883378244  -0.3545666730   1.7073815382
S   -1.9597883321  -1.4861370496  -0.1887299605
O   -1.7524636384  -1.7556011171  -1.5952072657
O   -2.7285025945  -2.3945887890   0.6250303988
O   -1.0369659094  -0.7372414019   2.5197033964
O    3.1718835284  -1.7591821271  -2.0125357144
O    5.7093638291  -0.6695335220   1.7204640449
N   -2.1205577624   1.2088350673  -0.5614308332
N   -1.0450430853   1.2476193687  -1.3368995190
N   -3.8767423815   1.8704138448   0.6273474863
N   -0.4248071182  -1.3157684568   0.4108202825
N    1.1663316934  -0.8239852789   2.0261270273
N    2.1547057481  -1.3066292981  -0.0206877073
N    3.4351057145  -0.7521462747   1.8789782503
C   -2.6510500652   0.0862149773   0.0183702157
C   -0.7056442286   2.4276932174  -1.7755126574
C    0.5162216368   2.5163668293  -2.6326974652
C   -2.8918693761   2.2661127111  -0.1681480959
C    1.6806951083   3.2163202807  -1.9264926455
C   -1.4355288132   3.6066939129  -1.4498027969
C   -2.5292062826   3.5353266028  -0.6473773472
C   -3.7269440441   0.5551920129   0.7489066086
C    2.1673578104   2.4751845928  -0.6926689721
C   -0.1666716946  -0.9510832670   1.7063748977
C    2.2954585229  -0.9748311327   1.2516942698
C    3.2671027127  -1.4331332412  -0.7371285604
C    4.5369472086  -0.8814548367   1.1535297287
C    4.5236184530  -1.2293042092  -0.1932893247
C    1.8791767704  -1.9558817099  -2.5799997423
C    5.7520177232  -0.2923545009   3.0940439834
H    0.8146861249   1.5101496810  -2.9319603089
H    0.2651433799   3.0627998451  -3.5452171835
H    1.3960625231   4.2383877322  -1.6613728046
H    2.4985350134   3.3084252994  -2.6441739132
H   -1.1097572051   4.5559176452  -1.8520864552
H   -3.1135875358   4.4019474537  -0.3731651781
H    2.4564375267   1.4527428787  -0.9412678960
H    3.0384076446   2.9673877451  -0.2588821400
H    1.4047465415   2.4203776397   0.0863385025
H    1.3393706204  -0.5566007514   2.9864327515
H    5.4286602644  -1.3294033730  -0.7743750395
H    2.0512443926  -2.2061087993  -3.6234300074
H    1.2731967870  -1.0492592533  -2.5322741013
H    1.3486331661  -2.7810380918  -2.1034609635
H    5.2349344403   0.6511495205   3.2696000446
H    6.8057386062  -0.1720017793   3.3317498636
H    5.3249785001  -1.0612274621   3.7380006508
H    0.3739506186  -1.4117788365  -0.2317075938
*