! 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    0.2424087951  -1.1392767597   0.5509604254
F    4.9113028094  -1.1405361010   0.5263833062
F    5.6576142211  -1.5287061544  -1.4526014162
F    5.5495575610  -3.1215318444  -0.0084619653
O    0.4791723097  -2.3694545063  -0.1711310289
O    0.0154025220  -1.1923599058   1.9837000390
O   -0.5161230640  -0.2623569393  -2.1883041101
O   -4.4952050315   0.9159265711   2.5366638206
N   -1.1539908061  -0.4167908413  -0.0162947981
N   -2.4821915307   0.6691348459  -1.5839659190
N   -4.4337228080   1.8141978474  -1.3137295982
N   -3.4362985363   0.7582253277   0.5319219131
N   -5.4470393380   1.9394559434   0.8053444349
C    2.4824482081  -0.0402759290  -0.7630422102
C    2.7527259302  -1.2519709173  -1.6170324023
C    1.4823785522   0.0854699902   0.2068995455
C    3.5104422237  -2.3880860456  -0.9248701525
C    3.3173606563   1.0654894555  -0.9363223371
C    1.3431673621   1.2427249765   0.9737294799
C    4.8993839576  -2.0404902239  -0.4685679381
C    3.1795426679   2.2234570484  -0.1939828057
C    2.1910026167   2.3135146419   0.7750759486
C   -1.3210466549  -0.0323550593  -1.3146154733
C   -3.4816288884   1.0893918969  -0.7517323694
C   -5.3951366326   2.2201726159  -0.4891856980
C   -4.4459376679   1.2041772800   1.2602781961
C   -6.5005842911   3.0259856767  -1.0708186724
C   -3.4564436872   0.1202771823   3.1089415502
H    1.8278365477  -1.6670364424  -2.0069665730
H    3.3178571835  -0.9255795542  -2.4905541023
H    2.9584596993  -2.7626253334  -0.0630277734
H    3.5935571431  -3.2186007166  -1.6295678250
H    4.0949816656   1.0132980608  -1.6877937604
H    0.5670121251   1.3223982670   1.7235290618
H    3.8465763029   3.0565819923  -0.3715825162
H    2.0752587901   3.2098611445   1.3685010251
H   -1.8797273258  -0.1580703738   0.6639596113
H   -2.5834407721   0.9498240899  -2.5513759515
H   -7.2508594545   2.3568277548  -1.4984843070
H   -6.9891738477   3.6306595932  -0.3105599136
H   -6.1393185261   3.6647022281  -1.8744141376
H   -3.3943864139  -0.8601514088   2.6364163446
H   -3.7271800451  -0.0070839598   4.1532201557
H   -2.4911375473   0.6243974147   3.0535810372
*