! 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   -1.7784280913  -0.0241332196  -1.9699452326
O   -0.8449699252   1.2966245570   0.4457266253
O   -2.5971378031  -0.8563367070  -2.8253886322
O   -1.0600044353   1.0945056339  -2.5490084108
O    0.6996869940   3.8980368356   0.5282576658
O   -1.9235892293  -2.5268411940  -0.3629777883
O    4.3745591026  -2.7292577517   2.1475132053
O    3.5626489947   0.5388232746  -0.7366638702
N   -0.5710037279  -0.9521961888  -1.2885893421
N    0.2456138864  -2.4823277012   0.2596996613
N    1.8691823078  -0.9140776031  -0.2925262585
N    2.2957090952  -2.6520792119   1.2294247741
N    3.9926829000  -1.0991749799   0.6980168891
C   -2.7647445164   0.5022514799  -0.6065724764
C   -2.1715762624   1.1589398848   0.4825348393
C   -4.1324599611   0.2731473438  -0.6531087861
C   -2.9930260741   1.5821531652   1.5244961678
C   -0.1315817416   1.8375587026   1.5527476048
C   -4.9379039440   0.7064826484   0.3850922088
C   -4.3595462933   1.3557040747   1.4654647040
C   -0.0706605358   3.3505688655   1.5667840741
C   -0.8348508184  -2.0126394909  -0.4692941657
C    1.5122388505  -1.9904783859   0.3937922940
C    0.0047346035   4.1569016787  -0.6706811184
C    3.5182950847  -2.1567744871   1.3391377279
C    3.1214242503  -0.5171100490  -0.1003117023
C    3.9593807189  -3.8630258236   2.9088725865
C    2.6787622360   1.2543150484  -1.6006679259
H   -4.5696970596  -0.2451203025  -1.4949645108
H   -2.5846385519   2.0884562692   2.3875991048
H    0.3615906152  -0.5259226557  -1.2227119405
H    0.8768997668   1.4325377176   1.4635018645
H   -0.5398285353   1.4708210115   2.4989422579
H   -6.0041429124   0.5329485953   0.3517613400
H   -4.9786875086   1.6949205835   2.2854302152
H   -1.0765306788   3.7905448030   1.5881739587
H    0.4122721883   3.6287074896   2.5082381231
H    0.0400350113  -3.2958908370   0.8259879170
H   -0.9184457744   4.7213234232  -0.4923443935
H    0.6538430363   4.7681364130  -1.2987154730
H   -0.2529053580   3.2540478554  -1.2292234220
H    3.6748342411  -4.6955155133   2.2662059092
H    3.1307131266  -3.6170566848   3.5722313223
H    4.8236634187  -4.1462182369   3.5031310796
H    1.8454398828   1.6872638320  -1.0466727723
H    2.3048011266   0.6241939862  -2.4072096092
H    3.2737529789   2.0576671758  -2.0256981217
*