! 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   -1.5792880544   0.2951142469   1.5309725260
O   -2.1703742175   1.2516348883   2.4395696661
O   -1.4301005778  -1.0906223717   1.9355867118
O   -1.9483509222  -2.9884606426  -0.5908801356
O   -0.5791924741   2.8987772691   0.5310015332
O   -0.1632326240  -1.6555604524  -0.7979689440
N   -0.0403422102   0.7723321039   1.1374661565
N    1.5294548361   2.1776002868   0.1728345307
N    3.6413196029   1.7396467115  -0.5623256813
N    2.3935177893   0.0437810851   0.5052842039
C   -2.4780757796   0.3307306107   0.0039854264
C   -2.3469012161  -0.7181587450  -0.9064362751
C   -3.3599349477   1.3748206082  -0.2242170934
C   -3.1197299912  -0.7001399665  -2.0583675150
C   -4.1106378825   1.3872915766  -1.3902716536
C   -3.9894115671   0.3534933942  -2.3036678762
C    0.2387568416   2.0077369992   0.6130770875
C   -1.3527790572  -1.8240935191  -0.7388592081
C    2.5604018950   1.2675900717   0.0434093369
C    4.6460199469   0.8908920260  -0.7339988534
C    3.3906721756  -0.8266349730   0.3275146544
C    4.5553029213  -0.4314487935  -0.3011234164
C    5.8770935785   1.3932819763  -1.4088722411
C    3.1736653437  -2.2068963407   0.8421314998
C   -1.1083175445  -4.1372302185  -0.4455345986
H   -3.4724885516   2.1714019629   0.4968554605
H   -3.0367054147  -1.5046787705  -2.7772838601
H   -4.7949523028   2.2035868721  -1.5758059830
H   -4.5786268615   0.3578610663  -3.2106525197
H    1.7235575794   3.0964993601  -0.2027191382
H    5.3720089435  -1.1232280133  -0.4528039407
H    6.7357860397   1.3262023176  -0.7387648217
H    6.1103003084   0.7874440347  -2.2855994859
H    5.7609145027   2.4286512462  -1.7209663221
H    3.9855176892  -2.8756028256   0.5645868274
H    3.0946110195  -2.1966797017   1.9307334958
H    2.2367732053  -2.6095522169   0.4556913155
H   -0.4820390112  -4.2873457017  -1.3245287102
H   -1.7796777628  -4.9831894335  -0.3316153125
H   -0.4795352424  -4.0540887591   0.4407288866
H    0.7023370860   0.0531758226   1.0691023391
*