! 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  -4.8332619410  -0.2566837442  -1.8541930291
S   -2.0592636982  -1.6212771724  -0.0295718126
O   -2.8490329723  -2.4568296027  -0.8980624224
O   -1.9814364697  -1.9081791562   1.3873334884
O   -0.8419206791  -1.0158911888  -2.6788554432
O    2.7225049784  -1.5667866015   2.4358559170
O    5.6529851663  -0.1848788699  -0.8892067601
N   -1.9479088389   1.0849972355   0.2871489732
N   -0.8379119565   1.0374209728   1.0099125626
N   -3.6927595494   1.8887361233  -0.8294463107
N   -0.4753051445  -1.5909606197  -0.5092701167
N    1.2802506819  -0.9898788033  -1.8995064565
N    1.9936932200  -1.3174047547   0.2877322185
N    3.4678926397  -0.5961178619  -1.4033886841
C   -2.5911388514   0.0096325473  -0.2685479248
C   -0.3766728667   2.1862431303   1.4222714552
C    0.9150742119   2.1592985865   2.1780517888
C   -2.6467573700   2.2028100936  -0.0765332018
C    2.1364956896   2.3265106130   1.2660895560
C   -1.0329936334   3.4177839631   1.1416576664
C   -2.1653519295   3.4357880643   0.3897219028
C   -3.6576296761   0.5656201036  -0.9508185286
C    2.2256292933   3.6702743338   0.5609743659
C   -0.0756117370  -1.1905398266  -1.7594925654
C    2.2856505173  -0.9768721121  -0.9562430208
C    2.9789269676  -1.2601906851   1.1779836673
C    4.4455755336  -0.5561223710  -0.5084454386
C    4.2644668475  -0.8821279889   0.8318156389
C    1.3983754633  -1.9561871834   2.7953176970
C    5.8660727243   0.1842895141  -2.2490476557
H    0.9103580479   2.9502787328   2.9311106978
H    0.9948030639   1.2118689522   2.7128317640
H    2.1380974109   1.5247339897   0.5249804261
H    3.0282426386   2.1781934234   1.8784663437
H   -0.6199276660   4.3357965615   1.5348208944
H   -2.6929081455   4.3470322738   0.1470141041
H    2.2138551384   4.4984399738   1.2722477471
H    3.1541144239   3.7420591644  -0.0068551503
H    1.4085294978   3.8250061310  -0.1456323684
H    1.5642468400  -0.7109275059  -2.8296688531
H    5.0683080411  -0.8361832060   1.5519586099
H    0.6693571715  -1.1732665717   2.5807656774
H    1.4239525001  -2.1276782616   3.8681483706
H    1.1016475685  -2.8798137087   2.2970422488
H    5.2634792798   1.0478354153  -2.5317864628
H    5.6545250148  -0.6400096974  -2.9300101837
H    6.9187721821   0.4454339197  -2.3191462831
H    0.2480869825  -1.6181587586   0.2253073984
*