! 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   -2.1821426298  -1.0831382277   0.9505542302
O   -0.7077770693   1.3503534737   0.4799844098
O   -1.7542753151  -0.7152124753   2.2850717931
O   -3.1499411964  -2.1475461368   0.7880987720
O   -1.8133796576   3.3253737486   2.3957057063
O   -1.7198199019  -1.9205060832  -1.8444363436
O    5.0125868401  -1.3804292398  -2.3320291762
O    3.2305234583  -0.7172883462   1.7348078552
N   -0.7630279034  -1.5090637154   0.1741668395
N    0.5285265333  -1.8136255055  -1.7408886606
N    1.8779381428  -1.2484218831   0.0618950072
N    2.7644766302  -1.6139783929  -2.0873158250
N    4.1931716871  -1.0440762456  -0.3007791041
C   -2.7570234950   0.3282299882   0.0657443717
C   -1.9434956587   1.4640911957  -0.0191738460
C   -4.0250424779   0.2985642744  -0.4996631147
C   -2.4353835648   2.5795370927  -0.6915992712
C   -0.0029552024   2.4758935938   0.9901529276
C   -4.5083848297   1.4203091122  -1.1468487644
C   -3.7066515188   2.5512754224  -1.2388950890
C   -0.4900930539   2.8550905580   2.3725093586
C   -0.7299771582  -1.7584177397  -1.1681356386
C    1.7612743867  -1.5466584507  -1.2186535420
C   -1.9476235914   4.6791454409   2.0404016277
C    3.9480046419  -1.3512537849  -1.5701187749
C    3.1243562224  -1.0071508457   0.4631194905
C    4.8616394861  -1.6845643641  -3.7187125302
C    4.5279734138  -0.4666144496   2.2758233409
H   -4.6329215404  -0.5924087722  -0.4303018502
H   -1.8319170342   3.4688575387  -0.8067887349
H    0.1214320686  -1.2830150671   0.6458086421
H   -0.0237971311   3.3155356010   0.2906852401
H    1.0360513400   2.1531588995   1.0618011924
H   -5.4965119123   1.4090803496  -1.5847235836
H   -4.0718716826   3.4287675233  -1.7560647689
H   -0.4525611518   1.9727363724   3.0154224760
H    0.2102857231   3.5918771483   2.7893614059
H    0.5200873900  -2.0268767709  -2.7302675614
H   -1.4461858540   5.3389468353   2.7584787427
H   -1.5520987510   4.9117800280   1.0451863628
H   -3.0106468605   4.9191957267   2.0381790993
H    4.2287824602  -0.9536803038  -4.2211955972
H    4.4511400768  -2.6827832248  -3.8674475084
H    5.8634573646  -1.6413885933  -4.1367775000
H    5.1806093671  -1.3318854646   2.1646616256
H    4.3693335833  -0.2683229052   3.3321165580
H    4.9945159413   0.4011176104   1.8106240701
*