! 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   -1.5076576922   1.6551382455   0.6189461819
O   -4.0270897719  -1.2920595973   0.0044436471
O   -2.1800702727   1.6998382377   1.8934017684
O   -1.1745543078   2.8825915978  -0.0686113832
O   -0.8388950141  -1.0785816545   1.5560248478
O    3.7599055625   3.0056870685   0.3134738852
O    5.9268602011  -0.7368335631   2.0013156190
N   -2.4303039575   0.6829355330  -0.3134983287
N   -0.0388662009   0.8886070559   0.7470635432
N    1.3978723139  -0.7681268311   1.5045700887
N    2.5662919676   1.1425039551   0.8804603613
N    3.6593589443  -0.7590488468   1.7443805077
C   -4.5359415143  -2.8628755222  -1.6463691090
C   -5.8480336236  -3.2140309043  -0.9919052363
C   -4.6668246363  -4.0624379312  -0.7268902487
C   -3.7841921875  -1.7004936542  -1.1270113601
C   -2.7423360846  -1.0539167225  -1.9628300089
C   -2.0738933768   0.1203402806  -1.5365266376
C   -2.3734060720  -1.6107464199  -3.1915392980
C   -1.1013497276   0.6943399417  -2.3539152225
C   -1.3929202881  -1.0516694659  -3.9855963362
C   -0.7632066866   0.1082785967  -3.5599914488
C    0.1004407550  -0.3611738215   1.2926428015
C    2.5882219764  -0.0880117442   1.3650180311
C    3.7336488741   1.7716081084   0.7806388277
C    4.8173106168  -0.1229997585   1.6347189906
C    4.9276071390   1.1765880559   1.1516831006
C    2.5336258312   3.6327899452  -0.0524771726
C    5.8431503411  -2.0646021076   2.5110965870
H   -4.4653061514  -3.0875132968  -2.6998038077
H   -6.2027552288  -2.5645194370  -0.2015784569
H   -6.6181668895  -3.5900451341  -1.6534167484
H   -4.5999161756  -5.0346265838  -1.1974090808
H   -4.1898879616  -3.9933631593   0.2435033275
H   -2.8486820451  -2.5150292878  -3.5396303943
H   -0.6105831782   1.6131474555  -2.0708799541
H   -3.0956673849   0.0985530073   0.2131406634
H   -1.1278397438  -1.5124532845  -4.9269835355
H   -0.0018551270   0.5720939869  -4.1732613201
H    1.4831316828  -1.7027532728   1.8817703335
H    5.8770252574   1.6862049457   1.0723281645
H    2.8028207978   4.6321562752  -0.3843353612
H    1.8533202034   3.7163621070   0.7960069422
H    2.0424960441   3.1106904379  -0.8750088741
H    6.8645143929  -2.3507409438   2.7501807869
H    5.4403149240  -2.7572814518   1.7710443623
H    5.2364241991  -2.1131077252   3.4161387988
H    0.8200337867   1.4361988485   0.5928294009
*