! 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    1.4968148484  -2.1215000331   0.3183066343
O    1.6933568079  -3.3648197178  -0.3923371036
O    1.0912836182  -2.1368898983   1.7115832517
O    2.5876214047   0.2436074046   3.2769014166
O    1.1561911994   0.9084006622   1.6901299665
O   -4.4711614739   2.2730356327  -2.3703892330
O    1.2172388589  -1.3058379948  -2.5174839074
N    0.3144185917  -1.2305796284  -0.4332029985
N   -0.7093534178  -0.1678563952  -2.2233806524
N   -1.8973636078   0.1521865223  -0.2554231863
N   -2.6175704519   1.0626911257  -2.3042556562
N   -3.8784095865   1.4350119505  -0.3427209197
N   -3.1497092650   0.5174724647   1.6199993168
C    2.9755768847  -1.1544164009   0.1768437108
C    3.2125911411  -0.1048006843   1.0637649930
C    3.9216801131  -1.5274294520  -0.7647734279
C    4.4250881036   0.5662234136   0.9933617728
C    5.1187331041  -0.8314824003  -0.8370869996
C    5.3694844981   0.2098143153   0.0410220944
C    2.1860707246   0.3886471482   2.0323680478
C    0.3405305364  -0.9367630051  -1.7680288079
C   -1.7828061901   0.3655723001  -1.5554644134
C   -2.9717910916   0.7056760341   0.3196715425
C   -3.6436308713   1.5724577446  -1.6278084250
C   -5.6107351579   2.8918635673  -1.7553762005
C    1.7128220762   0.7104611188   4.3076194200
C   -6.3685976302   3.6195702799  -2.8357214475
C   -2.2439693182  -0.2301611764   2.4582543741
H    3.7388481348  -2.3558127621  -1.4335527888
H   -0.4362598047  -0.8080101673   0.1371131075
H    4.6316326524   1.3810449677   1.6747779396
H    5.8564002902  -1.1136170069  -1.5755027641
H    6.3062506550   0.7482484368  -0.0079600815
H   -6.2355217697   2.1310217383  -1.2837482169
H   -5.2793778609   3.5823243842  -0.9772602348
H   -3.9542282634   0.9568158323   2.0367197211
H    1.5404395179   1.7835326145   4.2293036844
H    0.7585865532   0.1842832528   4.2819913517
H    2.2161884379   0.4922492510   5.2448337025
H   -6.7308628750   2.9376429453  -3.6055812382
H   -7.2349882708   4.1101374004  -2.3918199073
H   -5.7580109703   4.3885794533  -3.3098509073
H   -1.2535805941   0.2236340889   2.4884203186
H   -2.1445440956  -1.2645101756   2.1275390421
H   -2.6459651161  -0.2372112086   3.4674240550
H   -0.6774555351   0.0381222831  -3.2136741544
*