! 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  -4.8852151646  -0.4505366545   1.4285773486
S   -1.8368346237  -1.3768422007  -0.2057162835
O   -1.5367521267  -1.5243694473  -1.6141549813
O   -2.6577003767  -2.3492739879   0.4720966992
O   -1.0661397185  -0.7615508713   2.5926941011
O    3.3797300408  -1.7993827506  -1.7055667853
O    5.6878722792  -0.2875667190   2.0291095050
N   -1.9712435421   1.3514519827  -0.2984650413
N   -0.7968950598   1.4778406185  -0.9017025949
N   -3.8852840180   1.8770849077   0.6988520104
N   -0.3421028593  -1.2727579912   0.5019603152
N    1.1591065051  -0.7636697028   2.1939869826
N    2.2568621594  -1.2845028684   0.2131966161
N    3.4212832113  -0.5305771320   2.1180355810
C   -2.5484806745   0.1722462019   0.0952927246
C   -0.4240810731   2.6959073571  -1.1697361264
C    0.9197083219   2.9067387113  -1.7984005226
C   -2.8119396645   2.3572557839   0.0850205235
C    1.6296547786   1.6648814040  -2.3172453536
C   -1.2259159174   3.8305171784  -0.8486533668
C   -2.4173025655   3.6711358396  -0.2183243831
C   -3.7234004487   0.5582730991   0.7133302843
C    0.9841929646   1.0575157252  -3.5535865873
C   -0.1541515381  -0.9315224533   1.8152281936
C    2.3245027845  -0.8674920599   1.4662727689
C    3.4025631097  -1.3779815653  -0.4548714541
C    4.5555517171  -0.6178175913   1.4378850327
C    4.6188130154  -1.0463965297   0.1157911917
C    2.1492333645  -2.2648557112  -2.2542786485
C    5.6525392705   0.1739990040   3.3765170074
H    0.8077901661   3.6374012347  -2.6051005941
H    1.5437355993   3.4023713203  -1.0472318849
H    1.6961874497   0.9209991598  -1.5204311700
H    2.6573154863   1.9507849518  -2.5518052719
H   -0.8649121373   4.8163641752  -1.1075175097
H   -3.0536749419   4.5012294661   0.0532325342
H    0.8606078264   1.8052338937  -4.3398808974
H    1.6047613662   0.2605231272  -3.9662447908
H    0.0032932652   0.6327562476  -3.3390289114
H    1.2807764405  -0.4767314340   3.1565301935
H    5.5510757591  -1.1203152432  -0.4247656593
H    2.3789538733  -2.5780701338  -3.2691100669
H    1.3924726847  -1.4813032673  -2.2938237837
H    1.7603092323  -3.1190885084  -1.6987283973
H    6.6852180741   0.3870716822   3.6401262382
H    5.2587378116  -0.5836591488   4.0541016727
H    5.0622004321   1.0852444656   3.4748563898
H    0.4916228069  -1.3548105627  -0.0962972555
*