! 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   -2.1534656924  -1.0196351452   0.8972513422
O   -0.6700158426   1.3756704143   0.2317613366
O   -1.7160925117  -0.5934098522   2.2120364489
O   -3.1208442590  -2.0924331428   0.7885817053
O   -1.6735566850   3.2192374950   2.2061094202
O   -1.6961891001  -1.9223098948  -1.8778130624
O    5.0090774714  -1.1690278214  -2.4116827903
O    3.2411635433  -0.5928319486   1.6744476576
N   -0.7394123359  -1.4798299365   0.1334647002
N    0.5516678674  -1.7812294581  -1.7813780220
N    1.8955807260  -1.1743182351   0.0125390212
N    2.7754211494  -1.4959938602  -2.1461803980
N    4.1968629404  -0.8735097648  -0.3712689951
C   -2.7466728955   0.3539228014  -0.0335517468
C   -1.9370058037   1.4848251847  -0.1860129847
C   -4.0394038637   0.3109849329  -0.5419725879
C   -2.4648637636   2.5926680015  -0.8440287676
C    0.0436531637   2.4967706836   0.7407642411
C   -4.5513090686   1.4178456803  -1.1922998786
C   -3.7591070009   2.5520051466  -1.3333878302
C   -0.3429593694   2.7762710593   2.1702956604
C   -0.7062507656  -1.7425681370  -1.2059043160
C    1.7783178132  -1.4698908433  -1.2686298449
C   -2.2970886003   3.0267633478   3.4494888778
C    3.9523075185  -1.1880532129  -1.6388961024
C    3.1348924362  -0.8832558944   0.4029073794
C    4.8551001891  -1.4677705175  -3.7992883704
C    4.5295631063  -0.2733856091   2.2011630062
H   -4.6441988720  -0.5777784835  -0.4256189880
H   -1.8713921356   3.4850762445  -0.9895118977
H    0.1447087161  -1.2385834725   0.5990573026
H   -0.0813470704   3.3802305919   0.1102497150
H    1.0957172313   2.2155350184   0.6995469346
H   -5.5570041745   1.3952542557  -1.5888997893
H   -4.1512894062   3.4214291788  -1.8448930369
H   -0.2069934433   1.8640965341   2.7650516588
H    0.3457782717   3.5311865801   2.5767473299
H    0.5435296628  -1.9963514533  -2.7703656333
H   -3.3115209740   3.4194428734   3.3779175928
H   -2.3576116642   1.9653940732   3.7152039300
H   -1.7850708850   3.5542852854   4.2631493412
H    5.8483647992  -1.3731394623  -4.2291016270
H    4.1817255701  -0.7636257945  -4.2870081862
H    4.4904980574  -2.4831642068  -3.9519781130
H    5.2266979018  -1.1021702940   2.0826048589
H    4.3721468053  -0.0836267389   3.2592754462
H    4.9433941795   0.6182357780   1.7311511116
*