! 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
S   -2.1875160843  -0.4154526541  -0.0496252383
O   -0.5652610728  -0.6929727617  -0.1866085283
O   -2.5737456995   0.4545387421  -1.1298291452
O   -2.4675282742  -0.0839701385   1.3225370526
N    2.0723594796   2.3494059163   0.0572782760
N   -0.1192766325   1.4938348000   0.2813470353
N   -2.7324573493  -1.9126726304  -0.3524575079
N    0.3502253874   3.6813629287   0.7699940982
C    2.1103543320  -1.3204168915  -0.8509310639
C    2.4717364326  -2.1989423931   0.3488494548
C    1.6458286747   0.0485428416  -0.4513130361
C    2.9801061715  -3.5742645211  -0.0610255114
C    2.4960484499   1.1545482823  -0.3332751981
C    0.3298361185   0.3310755991  -0.1093682752
C    3.3412277289  -4.4477924427   1.1303624019
C    0.7768844877   2.4787481223   0.3540236702
C    3.9508023568   1.0392655157  -0.6619458780
C   -1.0325899511   4.0016608686   1.0443032529
C   -2.6384022143  -2.4090565949  -1.7201191477
C   -2.5468493149  -2.9294759250   0.6758667161
C   -1.8747688256   4.2255294864  -0.2012064811
H    2.9782529668  -1.2366301304  -1.5091971863
H    1.3414559422  -1.8208750555  -1.4445878090
H    1.5949287761  -2.3091958103   0.9948574854
H    3.2320345911  -1.6937506027   0.9538806315
H    2.2195125418  -4.0766514173  -0.6670545541
H    3.8554529982  -3.4585641484  -0.7077758259
H    2.4790769214  -4.6124095171   1.7799482027
H    3.7041330594  -5.4269518039   0.8140207426
H    4.1247969232  -3.9886680962   1.7365614122
H    4.4301772896   0.2398799484  -0.0950489268
H    4.4643130815   1.9723233681  -0.4408417662
H    4.0987700429   0.8135580945  -1.7199276335
H    1.0225089625   4.4293116040   0.7333565018
H   -1.4709952987   3.2063993553   1.6482027134
H   -1.0310856335   4.9005429742   1.6605209828
H   -2.8688070735  -1.6286180902  -2.4392808003
H   -3.3810534155  -3.1956369541  -1.8410135837
H   -1.6533672586  -2.8247749826  -1.9449262814
H   -3.2836509466  -3.7124868412   0.5055326159
H   -1.5509767751  -3.3780505567   0.6426708544
H   -2.7234127978  -2.5239060006   1.6675552120
H   -2.8943150933   4.4959167874   0.0785781817
H   -1.9280795422   3.3224392072  -0.8090569406
H   -1.4712712399   5.0331656999  -0.8136917710
*