! 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  -2.3609161363  -1.4499739163  -2.4517709158
S   -1.5012236068  -0.7175720754   0.8425136145
O   -2.0029005947  -2.0586951722   0.6361449717
O   -1.6087270697  -0.0918169387   2.1365630922
O    0.5189922933   1.4002416604   0.3850864583
O    2.1947476562  -4.6285355713   0.0514041720
O    6.1758142727  -2.2785452024  -0.3956937882
N   -2.4835585638   1.6584771370  -0.2101178643
N   -2.3074908917   2.3920306032   0.8741315118
N   -2.9984270435   1.1105474962  -2.3080492211
N    0.0906639979  -0.8279729283   0.3764521946
N    2.2454140496  -0.0241988868   0.0746271967
N    2.1926480804  -2.3467930171   0.0579197369
N    4.2087981693  -1.1466905796  -0.1653192879
C   -2.2090537934   0.3210018833  -0.3520670688
C   -2.6071958245   3.6557070027   0.7707265991
C   -2.3137937239   4.5003836100   1.9694268289
C   -2.9610533135   2.0948213337  -1.4166652639
C   -0.8891948004   5.0590914379   1.9089192614
C   -3.1195017040   4.2298596005  -0.4246856952
C   -3.3077129969   3.4504066388  -1.5221913966
C   -2.5373422556   0.0456577277  -1.6676493514
C   -0.5507201816   5.8980060340   3.1296335567
C    0.9169752238   0.2593469040   0.2950383244
C    2.9010054464  -1.2325065117  -0.0138042253
C    2.8618510798  -3.4923618816  -0.0198827512
C    4.8646165749  -2.2958773702  -0.2445763883
C    4.2371962044  -3.5350311668  -0.1736091116
C    0.7783036182  -4.5882775552   0.2091128681
C    6.8421153121  -1.0213065342  -0.4753203791
H   -3.0328693870   5.3204130918   2.0287540626
H   -2.4312446155   3.8972493678   2.8716920078
H   -0.7689192141   5.6597904387   1.0029438025
H   -0.1864639848   4.2259783785   1.8224358677
H   -3.3598257644   5.2836868285  -0.4450331786
H   -3.6992429665   3.8318441765  -2.4543950407
H    0.4708846371   6.2761685019   3.0751105670
H   -1.2155569511   6.7590006490   3.2207161468
H   -0.6367917911   5.3154804739   4.0487682505
H    2.8393164150   0.7908870449  -0.0040400776
H    4.7831285519  -4.4649545339  -0.2362866490
H    0.4887742957  -4.0951545506   1.1379084486
H    0.4575491870  -5.6257123295   0.2502232237
H    0.2908818496  -4.1039326356  -0.6382734642
H    7.8963210584  -1.2556934777  -0.5977575094
H    6.7084522903  -0.4346008816   0.4336840258
H    6.5027369771  -0.4381786558  -1.3315583303
H    0.5181934486  -1.7621482326   0.2862352387
*