! 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  -0.0306167082  -0.9161022284   0.8968131092
Cl  -4.1037411219  -2.2088940124   2.0104186305
Cl   4.1006862716  -3.5673062544  -1.2879950092
S   -0.9407907186   3.1750551570  -1.1029249433
N    1.7131171555   2.0534994620   0.9720752907
N    0.1648478432   0.8258855202  -1.4801363255
N    0.8246539526   2.4190216211   1.8959203569
N    2.3804149999   1.0765264422   2.7857584708
C    1.6049200249   2.5191845758  -0.3870491182
C   -2.3276513617   2.1734869709  -1.7033291848
C    0.3387492342   1.9942131537  -1.0367933393
C   -2.7512072285   1.0850772696  -0.7596449060
C   -3.0154157680   1.3488059483   0.5796888207
C   -2.9141536783  -0.2134310789  -1.2268485578
C    1.1424012297  -0.1585656079  -1.4054819965
C   -3.4334104948   0.3434013683   1.4364379931
C   -3.3397651851  -1.2304119889  -0.3872772759
C    2.6328459575   1.2484291691   1.5125054669
C    1.1297676788  -1.0896191106  -0.3641467104
C    2.0990977139  -0.3088266242  -2.4068096170
C   -3.5914977336  -0.9416681182   0.9428494181
C    2.0346653808  -2.1366678626  -0.3194708642
C    3.0133830307  -1.3484596058  -2.3775817384
C    2.9716599367  -2.2563403492  -1.3326694551
C    1.2636904358   1.8101008140   2.9665834359
H    2.4793977532   2.1718026493  -0.9365672388
H    1.6304415543   3.6090133115  -0.3977901440
H   -2.0772150108   1.7713633562  -2.6845961305
H   -3.1310312821   2.8998811927  -1.8492696834
H   -2.8850853676   2.3488327431   0.9740523457
H   -2.6998276398  -0.4441176206  -2.2627341806
H   -3.6314217648   0.5632441314   2.4768962142
H   -3.4572408548  -2.2362160358  -0.7672049075
H    3.4529037423   0.8290906388   0.9506286873
H    2.1168698877   0.3948420867  -3.2291010391
H    2.0068293205  -2.8444473393   0.4975098109
H    3.7449770052  -1.4450933220  -3.1679218015
H    0.7620965693   1.8993585605   3.9176656305
*