! 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  -0.6273425857   0.6101771980  -2.0347587257
Cl   3.4900249318   2.2241783042  -2.7230684849
Cl  -0.4650382560   4.5447166103   1.6114012452
S    0.7548236739  -2.4941676996   1.7822440308
N   -2.4501006247  -3.4528194066  -0.2719115274
N   -1.1371370215  -1.1429825395   0.2434758701
N   -3.4434474644  -3.7126874689   0.5815822077
N   -4.2547046074  -2.9944158741  -1.3781375394
C   -1.0825121157  -3.5189405998   0.1473224464
C    1.7082768078  -0.9754141740   2.0413877614
C   -0.5882490954  -2.1843555739   0.6821156292
C    2.1443982634  -0.2168601533   0.8216519484
C    2.3652487033  -0.8206829554  -0.4101803774
C    2.3731404037   1.1501749562   0.9465608784
C   -0.9273098004   0.1692642447   0.6081554962
C    2.7880408054  -0.0774587560  -1.5008878053
C    2.7960945813   1.9065531120  -0.1333018831
C   -2.9460277595  -3.0093857306  -1.4286394768
C   -0.7194241212   1.1231863645  -0.3923852464
C   -1.0455219500   0.6158844822   1.9228926307
C    2.9931325157   1.2837668845  -1.3550164430
C   -0.5701815289   2.4642906165  -0.0940634264
C   -0.9149544533   1.9574296026   2.2391370878
C   -0.6636224513   2.8691048375   1.2274154859
C   -4.5048032124  -3.4336866924  -0.1279465831
H   -0.4568115631  -3.8021612523  -0.7006343358
H   -0.9899780721  -4.3103964742   0.8907473874
H    2.5827874075  -1.3533696281   2.5798208720
H    1.1813524439  -0.3222811616   2.7350218158
H    2.2025050704  -1.8833737104  -0.5385086194
H    2.2087987638   1.6422930169   1.8971777902
H    2.9422937456  -0.5603458720  -2.4561644782
H    2.9556062244   2.9705019100  -0.0221443300
H   -2.3259904580  -2.7217779820  -2.2630501349
H   -1.2645072410  -0.0964345203   2.7087221465
H   -0.3802697066   3.1796437558  -0.8820554471
H   -1.0083802269   2.2803578960   3.2669165850
H   -5.5012902234  -3.5522707870   0.2685982789
*