! 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   -2.0114050661   2.3286747608   0.5981597751
O   -3.1130090027  -1.2303908509  -0.8103542375
O   -3.2469867230   2.3957967262   1.3317694430
O   -1.3096196241   3.5306111466   0.2151703780
O   -2.1752993344  -0.2512585485   2.1390508575
O    3.8035465600  -2.5835817457   0.1856671573
O    3.2115320313   2.0028883692  -0.1735846487
N   -2.3145906835   1.4155074084  -0.7540578401
N   -0.8529370656   1.4724067011   1.4507036955
N    0.0230910707  -0.6523210566   1.8400634842
N    1.9159887549  -1.6149677655   1.0287399793
N    1.6261615744   0.7202812187   0.8601842200
C   -1.4131270412  -2.7769431409  -0.3043855380
C   -2.2375920534  -4.0262401581  -0.5416456877
C   -2.2005754640  -3.4312476326   0.8082639959
C   -1.9231323076  -1.4974763646  -0.8373162710
C   -0.9524549471  -0.5295565754  -1.4193962074
C   -1.2060638704   0.8559248431  -1.4335700699
C    0.2075541382  -1.0002895266  -2.0343536694
C   -0.3190077826   1.7129243572  -2.0730116443
C    1.0994286363  -0.1386358161  -2.6498619431
C    0.8302360178   1.2202938209  -2.6711231737
C   -1.0828539993   0.1681949466   1.8356685022
C    1.2466773623  -0.4932264628   1.2183285878
C    3.0817924856  -1.5005388431   0.4077613977
C    2.7890235849   0.8178387820   0.2221038549
C    3.5858600414  -0.2847509643  -0.0371841058
C    3.3014299602  -3.8464774040   0.6117994439
C    2.4498592365   3.1613463894   0.1534291381
H   -0.3401916272  -2.9067187088  -0.2659620861
H   -3.1393292999  -3.9113713315  -1.1294494815
H   -1.6826229902  -4.9354952916  -0.7300922580
H   -1.6180769473  -3.9226233136   1.5767961950
H   -3.0748660511  -2.9036571573   1.1647197186
H    0.4101654749  -2.0625013136  -2.0588206304
H   -0.5350806717   2.7709064173  -2.1155811955
H   -3.0977737759   0.7778849250  -0.6259856337
H    1.9898056168  -0.5300346830  -3.1220695350
H    1.5078377293   1.9037740310  -3.1651526648
H   -0.1712979226  -1.5979713258   2.1426681750
H    4.5337195043  -0.2037350474  -0.5489692486
H    2.3640166543  -4.0969169608   0.1140682099
H    3.1541542868  -3.8815033026   1.6912625884
H    4.0591941964  -4.5729672240   0.3301990746
H    3.0171243553   4.0042816197  -0.2324487574
H    2.3322392860   3.2767087722   1.2315233794
H    1.4689343476   3.1535452945  -0.3221760904
H    0.1225304069   1.6948743097   1.2039583470
*