! 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 "1-OCTANOL"
end
*xyz 0 1
S   -1.7139140640  -1.7595450361   0.0129519398
S   -3.6033880252   2.0788929961   0.0022109223
O   -2.2924088665  -2.7163092062   0.9300042327
O   -1.5349529318  -2.1211244565  -1.3747518514
O   -1.3323364990   2.6270846484  -1.5497581535
O   -0.8649422450  -0.7002594892   2.6255442973
O   -0.4100412349   0.5899065597  -1.6521256770
O    3.4528267229  -0.9856234149  -1.9640543767
N   -0.1999673944  -1.3289191665   0.5477548151
N    1.2640951106  -0.2704707485   2.0152382385
N    3.3774427253   0.5085982051   1.6947917932
N    2.3012877500  -0.6777816543  -0.0254456034
N    4.4728671367   0.1579522378  -0.3549990704
C   -2.6688730168  -0.2788854160   0.1639800782
C   -2.4001506484   0.9369652016  -0.4193837979
C   -3.8477373753  -0.2797733092   0.9421461170
C   -4.4569268436   0.9388592357   0.9293738393
C   -0.0002522240  -0.7744351839   1.7832098684
C   -1.2713913265   1.3384897898  -1.2705252469
C    2.3481980482  -0.1502695758   1.1896949918
C    4.4191416662   0.6387329210   0.8784439633
C    3.3921572853  -0.4959158095  -0.7516379134
C    5.6136374925   1.3523559866   1.4019183433
C   -0.2951676005   3.1719844830  -2.3699818419
C    2.3494176895  -1.7387729248  -2.4693194665
H   -4.2267142285  -1.1316169438   1.4848302433
H    0.5590555385  -1.2726360102  -0.1412454054
H   -5.3696719059   1.2159673023   1.4348582213
H    6.2231377056   1.7475794715   0.5928276598
H    5.3250952847   2.1577139037   2.0745222384
H    6.2294109412   0.6548179901   1.9748561504
H    0.6856388269   3.0245266747  -1.9173229591
H   -0.3086311731   2.7314100743  -3.3671576625
H   -0.5033609922   4.2356473992  -2.4416617563
H    1.4507554540  -1.1277311469  -2.5469834544
H    2.1519195277  -2.6178086748  -1.8556220224
H    2.6471465578  -2.0605185179  -3.4633212617
H    1.3793638477   0.1444701635   2.9315520538
*