! 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   -1.3749256987  -2.5393614835   0.6143007395
F    3.1999811875   5.8899435796   2.4714168789
F    1.2460158356   5.4166186944   1.6772057258
F    3.4116888368  -1.5226381719  -2.4409195645
F    2.8190023052  -2.0481612222  -0.4299062981
O   -1.7303626502  -3.2939090978   1.7942992198
O   -0.6083492145  -3.1640964236  -0.4457795387
O   -1.7663338237  -1.6729042718  -3.3901595682
O   -0.6974878362  -0.5044411145  -1.8138055251
O   -1.9176060447  -0.3874614033   2.5785480761
O    2.9948789820   4.0951676753   1.2961574380
O    3.2897833913   0.0601410942  -0.9839783263
N   -0.4508677969  -1.2281338488   1.0646114486
N   -0.1196739631   0.8584971009   2.0354073685
N    1.4387142857   2.4632346020   1.6625207594
N    1.5766424531   0.4224910868   0.4969131347
C   -2.8589595502  -1.8532192429  -0.0761798147
C   -2.8804451931  -1.3414621190  -1.3764198595
C   -4.0187666897  -1.9402496872   0.6766769432
C   -4.0923381426  -0.9178760410  -1.9035157526
C   -5.2171538911  -1.4919004134   0.1411334461
C   -5.2528326979  -0.9823477406  -1.1448275892
C   -1.6490947581  -1.1375750370  -2.1954320783
C   -0.8995621099  -0.2745639070   1.9346819027
C    1.0092899811   1.2481102242   1.3625608896
C    2.5241628872   2.8687477070   1.0398187253
C    2.6682720059   0.8584529678  -0.1079112888
C    3.2201194226   2.1030453446   0.1187482382
C   -0.6854462105  -1.4779612198  -4.3082052118
C    2.3521268425   4.8851324085   2.2254648787
C    2.6940698400  -1.1143412690  -1.3891705820
H   -4.0023238699  -2.3609859685   1.6712942890
H    0.3790453147  -1.0223089757   0.5039299452
H   -4.1330704100  -0.5156982151  -2.9068735920
H   -6.1202718810  -1.5520468186   0.7324165645
H   -6.1859007178  -0.6355882389  -1.5674936381
H   -0.4779578367   1.5413394410   2.6911902568
H    4.1103629480   2.4507789028  -0.3835551701
H   -0.4818892321  -0.4193811264  -4.4667287553
H   -1.0060961347  -1.9289837382  -5.2425243417
H    0.2188511766  -1.9774900943  -3.9602950750
H    2.0978575021   4.3700788319   3.1504942163
H    1.6475212227  -1.0018487638  -1.6706869153
*