! 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   -1.8111270657  -0.0724923099  -1.9014934949
O   -0.6894944711   1.3896212803   0.3123672898
O   -2.6988984836  -0.9189155567  -2.6707294192
O   -1.1200359294   1.0143062283  -2.5654251014
O   -1.4326559445   4.2328892118  -0.0633884613
O   -1.9309585778  -2.5263689757  -0.2556870210
O    4.4371506688  -2.9355760915   2.0130326221
O    3.5623342405   0.3113849467  -0.9618448240
N   -0.5778723591  -1.0061974513  -1.2660737186
N    0.2636746280  -2.5550357240   0.2559863410
N    1.9259677852  -1.0694332227  -0.3918570563
N    2.3351275643  -2.7916962768   1.1586690818
N    4.0689706608  -1.3158713815   0.5462062289
C   -2.6882763355   0.5144346154  -0.4904946196
C   -2.0117232623   1.2742414282   0.4713870386
C   -4.0458748116   0.2451860475  -0.3809717689
C   -2.7372605688   1.7642799800   1.5539893196
C    0.0358764921   2.4965565126   0.8327749626
C   -4.7566656346   0.7519052836   0.6908101122
C   -4.0941741915   1.5069594577   1.6498928959
C   -0.1245613744   3.7221291280  -0.0410301902
C   -0.8316277681  -2.0501036018  -0.4228555423
C    1.5518404250  -2.1090099149   0.3304839034
C   -1.7497729369   5.0483547526   1.0371364918
C    3.5742941274  -2.3467369375   1.2234661833
C    3.2014498117  -0.7188082994  -0.2401329594
C    4.0076333343  -4.0462733399   2.8003497956
C    4.9172105221   0.7568666227  -0.8939669360
H   -4.5459939793  -0.3514228759  -1.1303488908
H   -2.2551677179   2.3349103683   2.3346839381
H    0.3668682422  -0.6009767441  -1.2601493394
H    1.0812562742   2.1871934956   0.8109277903
H   -0.2139490887   2.6875429567   1.8797329699
H   -5.8151829197   0.5538495823   0.7813977474
H   -4.6405315645   1.8978339015   2.4979236747
H    0.6007583686   4.4756241317   0.2944529160
H    0.1328074274   3.4584995156  -1.0692644704
H    0.0510170231  -3.3485177057   0.8470195345
H   -2.7967526140   5.3369077091   0.9478765688
H   -1.6245992839   4.5468660343   2.0034799889
H   -1.1405980915   5.9598027171   1.0561182635
H    3.2101692930  -3.7645668005   3.4873110228
H    4.8804445357  -4.3544494588   3.3692013457
H    3.6727021614  -4.8738016136   2.1759202824
H    5.6093135157  -0.0202474662  -1.2167770230
H    5.1813226091   1.0822110701   0.1116489116
H    4.9799920004   1.6008516632  -1.5751898328
*