! 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   0.8567442022   1.8363998793   0.8656318440
Cl   5.2884795149   2.1990806306   0.3363835138
Cl  -3.6271306254   4.3739290511  -0.6665802102
S    0.5115669917  -2.9242150756   0.2303122106
N   -2.5056560552  -2.7955489650   1.0069044459
N   -0.3535719956  -0.5255439548  -0.4022511704
N   -3.2123252233  -2.7575398324  -0.1238684625
N   -3.5364232729  -4.6988497429   0.9411835534
C   -1.6396602699  -1.7021784123   1.3643143513
C    1.6757861797  -2.4002638232  -1.0564331811
C   -0.5485398912  -1.5330769993   0.3277892496
C    2.5592137705  -1.2470291248  -0.6790772358
C    3.2744091949  -1.2368056663   0.5130213209
C    2.7055596377  -0.1758439595  -1.5520648798
C   -1.1705735689   0.5965513365  -0.4021961890
C    4.1143792472  -0.1818151849   0.8327706190
C    3.5489198199   0.8823866886  -1.2549704584
C   -2.7018510326  -3.9604990483   1.6300414114
C   -0.6923583526   1.8046064581   0.1090236819
C   -2.4343366899   0.5855133378  -0.9893146952
C    4.2443630654   0.8717548152  -0.0580124769
C   -1.4406664213   2.9673613261   0.0362799460
C   -3.1940647111   1.7396208956  -1.0755572558
C   -2.6890071388   2.9229352200  -0.5628489800
C   -3.8168397043  -3.9170818992  -0.1205049422
H   -1.1988560355  -1.9186417105   2.3377816767
H   -2.2247208826  -0.7888628386   1.4634135321
H    1.1151575259  -2.1872755369  -1.9662378678
H    2.2688080593  -3.2975759563  -1.2485210116
H    3.1756188110  -2.0559172104   1.2150906711
H    2.1467413003  -0.1566734797  -2.4791773471
H    4.6612911892  -0.1860420004   1.7660781063
H    3.6468168287   1.7102733120  -1.9441729653
H   -2.2267851186  -4.2161987789   2.5643809507
H   -2.8217045137  -0.3438415793  -1.3859858735
H   -1.0533900680   3.8910017436   0.4440230030
H   -4.1710437858   1.7087004576  -1.5378702639
H   -4.4864103201  -4.2122151287  -0.9133956976
*