! 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  -4.6266596049  -1.2344917845  -1.7038940509
S   -1.9524270615  -1.1477812278   0.6770542530
O   -2.6196296024  -2.3784586604   0.3294351784
O   -1.8042177499  -0.7621324026   2.0640068226
O   -0.9357977330  -1.5792404320  -2.0634232698
O    3.1188770097  -0.9499716854   2.6838651159
O    5.7479705198  -2.0577014014  -0.9786955685
N   -2.3787926273   1.4320022020  -0.1065671049
N   -1.4032340649   1.9169239816   0.6490784463
N   -4.0564052520   1.3330113187  -1.5598205168
N   -0.3997696886  -1.1360655074   0.0971270650
N    1.2471178012  -1.5719745064  -1.4794069688
N    2.1659957708  -1.2394113467   0.6297332551
N    3.4951072305  -1.8035056490  -1.2341386763
C   -2.7347130094   0.1123823232  -0.2103741563
C   -1.2386325714   3.2089952098   0.6008244164
C   -0.1352368369   3.7884279726   1.4261149776
C   -3.2058391304   2.1366271009  -0.9353505753
C    1.0201334525   4.3098647940   0.5691463963
C   -2.0480537396   4.0573478190  -0.2078437765
C   -3.0318402881   3.5292661977  -0.9811457321
C   -3.7668338010   0.1088277562  -1.1310758565
C    2.1147760574   4.9377715101   1.4160822720
C   -0.0950932418  -1.4442673320  -1.2033460485
C    2.3443334130  -1.5325846896  -0.6473995657
C    3.2486473376  -1.2300241096   1.4006237133
C    4.5668253285  -1.7884706663  -0.4548996432
C    4.5119434527  -1.5051786591   0.9055439215
C    1.8201849975  -0.6818329097   3.2053105101
C    5.8326783794  -2.3616543927  -2.3682197007
H   -0.5388754627   4.6070418869   2.0289296487
H    0.2273094000   3.0280616365   2.1198975347
H    0.6480633088   5.0471619372  -0.1476347588
H    1.4313746986   3.4870723460  -0.0211337861
H   -1.8713880666   5.1238463907  -0.1946943978
H   -3.6703787394   4.1313589793  -1.6115091675
H    1.7351380843   5.7834615477   1.9926172750
H    2.5367492904   4.2197977405   2.1216511950
H    2.9311228510   5.3051632186   0.7932192607
H    1.4531757045  -1.7889016327  -2.4458012423
H    5.3921710897  -1.5011282542   1.5317762850
H    1.1540096420  -1.5378008367   3.0924366139
H    1.3720505228   0.2000020884   2.7450833302
H    1.9632505073  -0.4882292987   4.2648521126
H    5.2551598277  -3.2501707767  -2.6241080462
H    6.8851463879  -2.5513967594  -2.5626213206
H    5.4993045609  -1.5271633364  -2.9854294607
H    0.3778375335  -1.0271069829   0.7632130974
*