! 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
Cl  -5.9384680328  -0.7685594765   1.2505269473
S    1.8194600128  -0.6764051846  -1.6409038393
O    2.5163749948   2.2950786828   1.1358659733
O    1.8971493880   0.7388721847  -1.9485648886
O    2.2807828341  -1.6496146579  -2.6054870728
O    0.6243868564   1.1711962360   0.7384330357
O    0.4177874466  -3.1175115134  -0.7250172416
O   -2.7793506728   2.2753695802  -1.1491547129
N    0.2060292695  -0.9386522914  -1.3321047471
N   -1.5715140491  -2.1053996950  -0.3948187851
N   -2.1591280373   0.1092559696  -0.7973732549
N   -3.6029234739  -1.3793441483   0.3233809171
C    2.6582141911  -0.9772526756  -0.1046408723
C    2.6764871473  -0.0147479091   0.9076461753
C    3.3839850258  -2.1518956482   0.0112803567
C    3.4492089024  -0.2538600614   2.0359630670
C    4.1265006029  -2.3863070439   1.1590425371
C    4.1620403410  -1.4375141761   2.1658366877
C    1.8186156851   1.2077834397   0.8920168793
C   -0.2604591210  -2.1191434200  -0.8210553795
C    1.8040751969   3.5433562005   1.2436663801
C   -2.4739310708  -1.0745017545  -0.2920886873
C    2.8082629626   4.6159762924   1.5730313983
C   -3.0407543533   1.0841759239  -0.6632128151
C   -4.2648110428   0.8872741835  -0.0179835148
C   -4.4658248794  -0.3903289125   0.4446439714
C   -1.5408429852   2.4919706127  -1.8275370782
H    3.3822428459  -2.8828879623  -0.7836181559
H    3.4810879435   0.4774964323   2.8323062119
H   -0.4095524859  -0.1181046513  -1.2768407719
H    4.6825964868  -3.3085093246   1.2550916869
H    4.7466494115  -1.6129458959   3.0586395551
H   -1.8882566454  -2.9864300338  -0.0102205807
H    1.0434919743   3.4626878165   2.0219694943
H    1.3017244644   3.7540727743   0.2979121344
H    2.2920830705   5.5728744601   1.6499646112
H    3.3021669268   4.4270913315   2.5261905379
H    3.5681656099   4.7100505274   0.7973867148
H   -4.9864696256   1.6812847017   0.0969251683
H   -0.6930591138   2.3509793258  -1.1578107038
H   -1.5657287585   3.5269582537  -2.1576460953
H   -1.4418163425   1.8426227983  -2.6976291038
*