! 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  -5.0226950450  -0.2726161876   1.1648534279
S   -1.9297345369  -1.6390856236  -0.0160134062
O   -1.6115832652  -1.9465175728  -1.3945300240
O   -2.8602942424  -2.4551881326   0.7218868828
O   -1.1691526952  -0.9881053963   2.7960777166
O    3.1608061202  -1.5729561574  -1.6783460124
O    5.5021538623  -0.0149101995   2.0175052722
N   -1.7373718721   1.0761894016  -0.2837901069
N   -0.4954277023   1.0308498271  -0.7498228792
N   -3.6764219889   1.8782338084   0.4459761071
N   -0.4504775996  -1.6065749157   0.7271883351
N    1.0484823854  -0.9293012548   2.3597752374
N    2.1031269168  -1.2838661982   0.3208333764
N    3.2768602281  -0.4841590174   2.1991365755
C   -2.4885523103  -0.0016464340   0.1071775620
C    0.0559863530   2.1838037414  -1.0068075657
C    1.4648406862   2.1836662469  -1.5080002268
C   -2.4904674068   2.1940156038  -0.0548776971
C    1.5792136215   2.5745840069  -2.9830408080
C   -0.6301058140   3.4193255238  -0.8274640711
C   -1.9028172511   3.4338414549  -0.3544763369
C   -3.6733388845   0.5530837256   0.5536321268
C    0.9950224428   1.5369126496  -3.9263358422
C   -0.2642270795  -1.1661546220   2.0137394278
C    2.1878698154  -0.9046323026   1.5840142661
C    3.2135500782  -1.2241683071  -0.4063911226
C    4.3800653890  -0.4350105568   1.4655396904
C    4.4190778993  -0.7987902059   0.1230579538
C    1.9183246534  -2.0256685902  -2.2142601315
C    5.4862058427   0.4003455882   3.3806283073
H    2.0423578346   2.8855747201  -0.9015689309
H    1.8997619585   1.1960656732  -1.3508676857
H    2.6374959039   2.7202909777  -3.2103523601
H    1.1008806194   3.5440384196  -3.1485026096
H   -0.1196650789   4.3433282684  -1.0608804888
H   -2.4580065321   4.3462571164  -0.1905609936
H    1.1155451362   1.8430158529  -4.9662307488
H    1.4977796868   0.5745489522  -3.8127534383
H   -0.0705391172   1.3743226933  -3.7568410623
H    1.1771288265  -0.6257966358   3.3161586332
H    5.3237964142  -0.7467510381  -0.4646391725
H    1.5719177999  -2.9313707353  -1.7152703857
H    2.1139579824  -2.2543859148  -3.2582059330
H    1.1453192924  -1.2575892726  -2.1569210899
H    4.8145132895   1.2446071042   3.5360524883
H    6.5043177304   0.7073979512   3.6043138642
H    5.2015118679  -0.4127564440   4.0479542636
H    0.3843552857  -1.6149809643   0.1198912633
*