! 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    1.8953985278  -0.9204082260  -1.5011099433
O    2.3634169318  -2.1825369516  -2.0206700441
O    1.9645580369   0.2626389569  -2.3254132212
O    2.0894318938   2.6531498469   1.5052401745
O    0.8006208290   1.7093026361  -0.0639445846
O    0.6368495791  -2.8176602459   0.3324294585
O   -2.8171080093   1.9005647594  -1.9825666885
O   -5.5363223575  -0.1552011474   1.1643418690
N    3.6506715087  -1.4130902151   0.5760935071
N    0.3079972001  -1.0516180700  -1.0551303175
N    4.1505162581  -0.8877196768   1.6844528038
N   -1.3978035933  -1.8435610368   0.3070984714
N   -2.0816665085   0.0434845712  -0.8696298318
N   -3.4670740313  -1.0086411280   0.7234028595
C    2.7314048587  -0.6026246953   0.0213030162
C    2.6397902496   0.5240506983   0.8273863211
C    3.5599688903   0.2762633836   1.8515100887
C    4.1361080255  -2.7160876130   0.1580137431
C    1.7406624595   1.6722574995   0.6898323790
C   -0.0980449589  -1.9637261581  -0.1145420021
C    1.2807642707   3.8429464763   1.5190811433
C   -2.3515234655  -0.8861539270   0.0296591443
C    0.0295808522   3.6760657776   2.3489751097
C   -3.0269287453   0.9525073603  -1.0903896155
C   -4.3990917492  -0.0942257912   0.4970431875
C   -4.2375576435   0.9399327596  -0.4170563168
C   -1.5850244713   1.9234341291  -2.7008054536
C   -5.7228891583  -1.2046675467   2.1098588493
H    3.8005244836   0.8948130606   2.7014654634
H   -0.3333538883  -0.2772602966  -1.2790264233
H    3.3177325026  -3.4236764428   0.0761401209
H    4.8228588232  -3.0505233861   0.9279082039
H    4.6662997993  -2.6512162785  -0.7877398220
H    1.0441348979   4.1443680096   0.4978265913
H    1.9289785612   4.6035079003   1.9500378671
H   -0.4929991614   4.6325296462   2.3933641907
H   -0.6561195992   2.9445784530   1.9227945687
H    0.2657881119   3.3801960846   3.3714058482
H   -5.0045972182   1.6792620779  -0.5961963992
H   -1.6656470870   2.7580050397  -3.3920999793
H   -0.7384178040   2.0939222697  -2.0377246229
H   -1.4323460301   1.0071948022  -3.2721723719
H   -4.9821514353  -1.1655808997   2.9086982617
H   -6.7119925801  -1.0463718670   2.5316731828
H   -5.6882697368  -2.1859823913   1.6363627619
H   -1.6714705024  -2.5238497434   1.0040055982
*