! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.9233026274  -0.3252988580   1.5114924818
S   -1.9905664858  -1.4962134499  -0.1891682219
O   -1.7860692102  -1.8003714143  -1.5900115535
O   -2.7743128851  -2.3742256477   0.6443806976
O   -1.0343964506  -0.6527608076   2.4889548074
O    3.1046680581  -1.9222141051  -2.0501601069
O    5.6858212387  -0.4480749491   1.5157211858
N   -2.0880606425   1.2024187499  -0.5719092633
N   -0.9524542869   1.2284073756  -1.2578621303
N   -3.9237609048   1.8834351660   0.4764974008
N   -0.4531937491  -1.3392275551   0.4034724354
N    1.1609007105  -0.7470393549   1.9582998937
N    2.1175815769  -1.3533934431  -0.0724070969
N    3.4211959643  -0.6063415825   1.7440442349
C   -2.6632351258   0.0880906869  -0.0189946074
C   -0.5683750450   2.4037458182  -1.6710796735
C    0.7295730417   2.4836494504  -2.4088027379
C   -2.8810306829   2.2666613750  -0.2480186905
C    1.8180666890   3.1921003149  -1.5961849915
C   -1.3188868537   3.5884359189  -1.4196992470
C   -2.4756088629   3.5295178413  -0.7102728057
C   -3.7883691510   0.5694168994   0.6246574156
C    2.2041356376   2.4477255727  -0.3288045390
C   -0.1766850323  -0.9041120871   1.6729397205
C    2.2760122606  -0.9197694261   1.1671750138
C    3.2162430582  -1.4909262624  -0.8080403352
C    4.5087679046  -0.7461664843   0.9993045561
C    4.4760462031  -1.1931760683  -0.3174512234
C    1.8101756911  -2.2367042302  -2.5582711658
C    5.7500330630   0.0205923874   2.8598925912
H    1.0557012976   1.4752256785  -2.6691020822
H    0.5688119915   3.0236113688  -3.3451837123
H    1.4955335597   4.2073677599  -1.3491448905
H    2.6955218145   3.3032639778  -2.2364350649
H   -0.9565324492   4.5326190572  -1.8021469397
H   -3.0760738194   4.4014897737  -0.4938225135
H    2.9962899183   2.9720325895   0.2067783287
H    1.3638409570   2.3408814674   0.3596248966
H    2.5732694817   1.4479881560  -0.5631994998
H    1.3496250440  -0.4126943345   2.8944587081
H    5.3697172590  -1.3031268320  -0.9143045291
H    1.1620931995  -1.3591355946  -2.5859743229
H    1.3330942391  -3.0319054387  -1.9848256297
H    1.9702931668  -2.5843074711  -3.5753462945
H    5.3712329543  -0.7195454006   3.5648512971
H    5.2005830798   0.9533353740   2.9886814015
H    6.8040331954   0.1963420728   3.0584703276
H    0.3378622801  -1.4618336534  -0.2444951371
*