! 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   0.2192860713  -1.1791989630   1.7217520119
Cl  -4.1358775638  -2.1670633535   1.9699404318
Cl   1.3272672226  -4.1758579470  -2.5903920237
S   -0.4095824652   2.6590738731  -1.5787940475
N    2.1049044058   3.2182082113   1.4143853928
N    1.1341725156   1.0639440737   0.0930056417
N    3.2886937394   3.6380503877   0.9605205916
N    3.5290212939   2.5498538130   2.9033106599
C    0.9154184132   3.3745340299   0.6326086698
C   -1.3227164448   1.1963019762  -2.1406838226
C    0.6442288300   2.1690190255  -0.2482932020
C   -2.0051024864   0.3871983730  -1.0757361130
C   -2.1177236710  -0.9875695617  -1.2546353475
C   -2.5723804256   0.9598332160   0.0570011615
C    1.1196687667  -0.1341312425  -0.5894394598
C   -2.7764830962  -1.7799040113  -0.3289248928
C   -3.2335357591   0.1817922680   0.9940681546
C    2.2645973234   2.5566333555   2.5622378614
C    0.7722444988  -1.3008670862   0.0963218078
C    1.5620702091  -0.2582440707  -1.9055173340
C   -3.3271592711  -1.1852145036   0.7937188668
C    0.8279877101  -2.5425747296  -0.5087517413
C    1.6337593817  -1.4937683508  -2.5262431747
C    1.2586356255  -2.6266985497  -1.8230964296
C    4.1098460317   3.2222947895   1.8886220823
H    1.0103397353   4.2853336716   0.0412503417
H    0.0610985690   3.5158746309   1.2967026656
H   -0.6851767656   0.5682674772  -2.7603726799
H   -2.0648495144   1.6388468026  -2.8115228380
H   -1.6821169537  -1.4563523444  -2.1288068339
H   -2.5062924178   2.0278700789   0.2224565736
H   -2.8467950327  -2.8483895631  -0.4808962815
H   -3.6648533380   0.6423405150   1.8724955776
H    1.4447884261   2.1133083184   3.1047553757
H    1.8741375253   0.6258078381  -2.4472543498
H    0.5316535774  -3.4279909585   0.0364643764
H    1.9814712537  -1.5640049232  -3.5475641171
H    5.1700718704   3.4155497854   1.8371425731
*