! 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  -3.1305696359  -1.5659850542   1.3844531156
S   -1.1669001130  -0.6531427691  -1.3435703372
O   -0.8170004957   0.0475907047  -2.5541586590
O   -1.7016342633  -1.9966517396  -1.4030033600
O    0.5368009481   1.4047213751  -0.0785390500
O    2.1643022882  -4.6371835675   0.3446726264
O    5.6495961816  -2.3260561217   2.3635156308
N   -2.4514747449   1.6777324326  -0.5469650393
N   -1.9158597955   2.4695760301  -1.4588183108
N   -3.6527315901   1.0178356952   1.2099403449
N    0.1632801390  -0.8146167392  -0.3590032334
N    2.0540990093  -0.0496234258   0.7474748530
N    2.0725277288  -2.3653502992   0.5485746091
N    3.8414598769  -1.1866009114   1.5684309848
C   -2.2507578259   0.3255998102  -0.4118743293
C   -2.2179110155   3.7341079539  -1.3734809707
C   -1.5353883989   4.6405826217  -2.3477332568
C   -3.3035208823   2.0539551126   0.4546717675
C   -0.2134305050   5.1606109454  -1.7761991488
C   -3.0924056231   4.2509343518  -0.3787856218
C   -3.6489334056   3.4117982253   0.5339283686
C   -3.0103587248  -0.0191335102   0.6924993788
C    0.5302153955   6.0431130289  -2.7646469098
C    0.8920205661   0.2572784002   0.0796005687
C    2.6734030253  -1.2613478794   0.9597894691
C    2.7186937488  -3.5098710352   0.7485542537
C    4.4730802928  -2.3346572504   1.7655070187
C    3.9571784376  -3.5624742097   1.3654664616
C    0.8933119637  -4.5918185379  -0.2987136106
C    6.1986921960  -1.0785873957   2.7807777916
H   -1.3439208568   4.0937251718  -3.2729170836
H   -2.1902023440   5.4795929079  -2.5936965163
H    0.4107223321   4.3078054178  -1.4961171841
H   -0.4058751224   5.7182296088  -0.8552099859
H   -3.3121186679   5.3093989914  -0.3639369337
H   -4.3253415613   3.7489093639   1.3062957883
H    1.4675388702   6.4045092421  -2.3398609612
H    0.7724715047   5.4986245721  -3.6792421383
H   -0.0612341765   6.9162062954  -3.0468665911
H    2.5637044319   0.7557646110   1.0868225927
H    4.4834613072  -4.4921917031   1.5258259618
H    0.1195292781  -4.1965546726   0.3608959259
H    0.6505669709  -5.6225659895  -0.5428355813
H    0.9279591657  -4.0124856687  -1.2224091392
H    5.5672525972  -0.5871028972   3.5210887986
H    6.3557827613  -0.4041936396   1.9387960990
H    7.1585273099  -1.3170351715   3.2314625306
H    0.5449202356  -1.7567290158  -0.1903603875
*