! 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   -0.8272196210   2.0522598147  -0.8711479268
O   -2.9254351499  -0.8011091150   0.6024137782
O   -0.8886827154   3.1803175724   0.0293359166
O   -0.3767469613   2.2149289396  -2.2316762186
O   -0.0272664318  -0.7603426977  -1.4794814472
O    2.7937463544   2.3939505194   3.1474424087
O    5.4251824948  -1.3782213164   2.5099711131
N   -2.3142501633   1.3603689507  -0.8953075860
N    0.1797496805   0.9987350274  -0.0591187481
N    1.6236462860  -0.8158938745   0.0596440275
N    2.1910862167   0.8153842787   1.6131614187
N    3.5172693817  -1.1060317985   1.2883414229
C   -2.6489820913  -2.9088291867  -0.4030690847
C   -3.4959769828  -3.7308011301   0.5520642526
C   -2.0627438948  -3.5142880262   0.8446395967
C   -2.8853247524  -1.4507229498  -0.4316308466
C   -3.0930007084  -0.7985081511  -1.7510119869
C   -2.7806252017   0.5552263266  -1.9573601530
C   -3.6213075338  -1.5313436924  -2.8122094333
C   -2.9782719348   1.1303231741  -3.2054287672
C   -3.8183094104  -0.9557634251  -4.0555967458
C   -3.4826523860   0.3749018605  -4.2517077936
C    0.5495601742  -0.2195269496  -0.5614867389
C    2.4755017312  -0.3377986671   1.0320572904
C    3.0371690279   1.2464139878   2.5432239705
C    4.3547709345  -0.6637095495   2.2157113031
C    4.1675765902   0.5316622968   2.9010733450
C    1.6386591681   3.1410553015   2.7699721812
C    5.6584073720  -2.5926376683   1.8017366268
H   -2.3874293298  -3.3803368770  -1.3401028928
H   -4.2290730725  -3.1966010619   1.1433500393
H   -3.8197302646  -4.6990171292   0.1943431370
H   -1.3760088470  -4.3367795706   0.6948535538
H   -1.7982344404  -2.8392334473   1.6480389899
H   -3.8976740441  -2.5669034976  -2.6653578485
H   -2.7594323431   2.1777608161  -3.3567084392
H   -2.6075580976   1.0286620780   0.0234889628
H   -4.2346152692  -1.5417358071  -4.8636732605
H   -3.6315168962   0.8382024729  -5.2181656503
H    1.8780562606  -1.7165323188  -0.3246895575
H    4.8574929868   0.8808189520   3.6554005574
H    1.6851576996   3.4549506544   1.7260557817
H    1.6420718386   4.0258855143   3.4009870430
H    0.7188077362   2.5829508703   2.9502522058
H    4.8587750735  -3.3154684213   1.9637211985
H    6.5873953555  -2.9907276587   2.2017363608
H    5.7745474434  -2.4195976107   0.7315842900
H    0.7364404897   1.3727794193   0.7233668010
*