! 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   -3.3620864666  -0.6112927554   0.6434393602
O   -2.0751837311   1.5449903865  -2.1623486617
N   -2.2358368213   0.0433866891  -0.4394261411
C    2.1958772703   0.4959769304  -0.1179520220
C    1.3135464196  -0.0378048323   1.0071162166
C    3.6906136581   0.3068896847   0.1273847903
C   -0.1574896179   0.3452898637   0.8787450935
C    4.1347044297  -1.1518488936   0.1731577745
C   -0.8291388757  -0.2958166916  -0.3283591892
C    5.6486195752  -1.3373841954   0.2336064789
C    6.2892082174  -0.8005477045   1.5057138706
C   -2.7505535855   0.9562590495  -1.3271806552
C   -4.1817420060   1.0761507447  -1.0887409573
C   -4.6157026408   0.3064914267  -0.0792147147
H    1.9921897367   1.5641014764  -0.2467546799
H    1.9303874181   0.0216321558  -1.0684336020
H    1.6860243200   0.3479252860   1.9610241142
H    1.3947931961  -1.1274280063   1.0713641973
H    3.9633543321   0.8148040769   1.0581261412
H    4.2436531163   0.8176364537  -0.6681182832
H   -0.2570316302   1.4326437507   0.8110867621
H   -0.6832673165   0.0404417208   1.7884240626
H    3.7514685685  -1.6637738318  -0.7161041028
H    3.6806470152  -1.6580034007   1.0314606895
H   -0.7276754285  -1.3834301943  -0.2927347074
H   -0.3661925772   0.0319548964  -1.2581769015
H    5.8776193625  -2.4030337735   0.1437397541
H    6.1070991506  -0.8568790107  -0.6368964581
H    5.8449325043  -1.2544985430   2.3945382687
H    7.3587875102  -1.0160242591   1.5295655938
H    6.1784965825   0.2807818975   1.5995821679
H   -4.8093933872   1.7290789748  -1.6760728323
H   -5.6242370668   0.2148298263   0.2970142713
*