! 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  -1.5756421740  -1.4513073568   1.4182972511
S   -0.5489005189  -0.2154320922  -1.6372423199
O   -0.2426495673   0.7296451270  -2.6788475989
O   -1.0598739502  -1.5304634801  -1.9589300824
O    1.2186542501   1.6135066796  -0.1457869702
O    2.0142240525  -4.5848356463   0.3586524158
O    5.0478015498  -2.7644857765   3.3636095043
N   -2.1997215843   1.7691161639  -0.5626524822
N   -2.1271494318   2.6181934116  -1.5780736426
N   -2.8013251914   0.8973387860   1.3992644443
N    0.7966494368  -0.5402356782  -0.7215948127
N    2.4518881794  -0.0200617838   0.8157370098
N    2.2141039012  -2.3192218416   0.5614471594
N    3.7546111020  -1.3876389511   2.0830277084
C   -1.6097426581   0.5341976400  -0.4774335319
C   -2.7875990201   3.7332781489  -1.4421728561
C   -2.7604786461   4.6805994351  -2.5992445985
C   -2.9115935649   1.9468629791   0.5948872870
C   -4.1130432255   4.7562225717  -3.3154931464
C   -3.5478257322   4.0438289293  -0.2790656712
C   -3.6163207068   3.1525014522   0.7424743702
C   -2.0208656099   0.0466673197   0.7477224376
C   -4.5668307148   3.4232145259  -3.8891355498
C    1.4715615164   0.4340737998  -0.0349200656
C    2.8161460061  -1.3049303578   1.1597152461
C    2.5891485044  -3.5415251268   0.9261976582
C    4.1188659444  -2.6115147119   2.4387316248
C    3.5641054650  -3.7598238785   1.8843066904
C    1.0041722733  -4.3693749229  -0.6234768526
C    5.6150889987  -1.6063991859   3.9698296969
H   -2.4837913240   5.6747177736  -2.2392808447
H   -1.9878247528   4.3607522114  -3.3001515815
H   -4.0239466722   5.4916052823  -4.1179216766
H   -4.8738542533   5.1458051378  -2.6333451339
H   -4.0659294081   4.9911454062  -0.2226701009
H   -4.1815355399   3.3335871877   1.6455569253
H   -5.4855304969   3.5405178497  -4.4652837971
H   -3.8125231001   2.9979771053  -4.5537901635
H   -4.7692361719   2.6864872274  -3.1095065542
H    2.9474432682   0.7097574413   1.3111954869
H    3.8681679393  -4.7522299537   2.1836482731
H    0.1362136346  -3.8586823163  -0.2047431378
H    0.7001791176  -5.3583303187  -0.9552087351
H    1.3853760919  -3.8140326756  -1.4809108760
H    6.3309163252  -1.9784847495   4.6982280415
H    4.8610733003  -1.0086753564   4.4822678830
H    6.1350435784  -0.9826695166   3.2426247627
H    1.0404351570  -1.5214996869  -0.5184414301
*