! 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    0.6799945308  -0.8018039716  -0.6259882154
O   -0.0054165097  -2.0178763024  -1.0286197887
O    1.8628808084  -0.8990179987   0.2069724476
O    4.8625108447  -0.3422235985  -0.6369880539
O    3.6456505952   1.4384749159  -1.2077456732
O    0.7595127925   1.8999617117   0.6613448903
O   -4.2532736890  -1.8057188049   1.3929377917
O   -5.0423377287   1.8266744330   4.1748699457
N   -0.5036861389   0.0803405923   0.1469625091
N   -1.2708955521   1.6980795347   1.6250335004
N   -2.7680100819  -0.0736985261   1.4729006413
N   -3.1566428327   1.7680057920   2.8921861240
C    1.0730125810   0.1627814608  -2.0862527779
C    2.1251202200  -0.5720158168  -2.8616183941
C    3.4775556689  -0.5631953485  -2.4967141733
C    1.7216807154  -1.3642881826  -3.9302038652
C    4.3903422170  -1.3306524438  -3.2139794922
C    2.6391288138  -2.1079301048  -4.6561912819
C    3.9770069955  -2.0908452270  -4.2969259567
C    3.9770044587   0.2927693525  -1.3833520711
C   -0.2583686706   1.2596411671   0.8016670063
C   -2.4491876017   1.0936857280   2.0054075903
C   -3.9020690754  -0.6323209049   1.8840623571
C   -4.2894457071   1.2048425209   3.2867945569
C   -4.7303870904  -0.0262070298   2.8133629372
C    5.4251485958   0.3767759678   0.4604227971
C   -3.3913188005  -2.4487421064   0.4569318867
C   -4.6072072966   3.0832381048   4.6870702790
H    1.3790983602   1.1528070377  -1.7567253934
H    0.1465675615   0.2521634944  -2.6534707577
H    0.6746052557  -1.3917933563  -4.2037739368
H   -1.3945027352  -0.3957006273   0.3500620676
H    5.4368331530  -1.3264236650  -2.9401137348
H    2.3054249494  -2.7047653334  -5.4945134598
H    4.7011147812  -2.6697226050  -4.8543836080
H   -1.0863528819   2.5879271697   2.0697493268
H   -5.6513077050  -0.4798204368   3.1495742070
H    5.9839290483   1.2502290321   0.1241789568
H    4.6549184223   0.6888879601   1.1657781995
H    6.1028581762  -0.3148190647   0.9530467418
H   -2.4082015648  -2.6495517821   0.8842015963
H   -3.8696602282  -3.3953395257   0.2196303351
H   -3.2869976625  -1.8683332012  -0.4605379908
H   -5.3704305464   3.3896304171   5.3976659344
H   -3.6501555094   3.0002538558   5.2023592367
H   -4.5273718235   3.8340694523   3.9007712577
*