! 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   -1.4115695304   1.5122684268   0.5733623746
O   -4.0430992956  -1.3884216678  -0.0179522408
O   -2.0415727659   1.5657086506   1.8696556545
O   -1.1251019306   2.7318887138  -0.1489200296
O   -0.6609017499  -1.1850410217   1.5536269198
O    3.7829669091   3.0604581577   0.3006463314
O    6.0519188491  -0.4906198944   2.2463717410
N   -2.3438341679   0.5091033213  -0.3094597528
N    0.0752655155   0.7763513722   0.6717986100
N    1.5615721573  -0.7827798942   1.5363202252
N    2.6599242077   1.1605397161   0.8866296921
N    3.8051054707  -0.6447387504   1.8800216476
C   -4.9109294269  -2.6187809737  -1.8061417893
C   -6.2041439046  -2.8777198124  -1.0754101403
C   -5.1513909939  -3.9143532582  -1.0535350394
C   -3.9534568209  -1.6628327944  -1.2107124428
C   -2.8928404868  -1.0589995975  -2.0534661100
C   -2.0946163772   0.0136993192  -1.5851567123
C   -2.6389350613  -1.5636676302  -3.3320327808
C   -1.1109825780   0.5497928081  -2.4149049921
C   -1.6478133864  -1.0441644995  -4.1400574498
C   -0.8916748604   0.0203972998  -3.6738646300
C    0.2538804733  -0.4417053893   1.2774566935
C    2.7214233659  -0.0469233572   1.4225755808
C    3.7969723401   1.8460693484   0.8166606815
C    4.9325672293   0.0474596073   1.8001193721
C    4.9996839166   1.3307375284   1.2684566926
C    2.5474394229   3.6027388238  -0.1583710792
C    6.0114050540  -1.7979464384   2.8117668962
H   -4.9597946306  -2.6832266213  -2.8824529489
H   -6.3889174033  -2.3115614852  -0.1721800491
H   -7.0734949906  -3.0383144849  -1.6992362881
H   -5.2757761622  -4.8028086059  -1.6581640696
H   -4.5918192431  -4.0612143832  -0.1386043554
H   -3.2143022323  -2.3977894264  -3.7057055567
H   -0.5104523096   1.3900032500  -2.1011334588
H   -2.9881128670  -0.0781685750   0.2371455912
H   -1.4707125074  -1.4616572745  -5.1213456876
H   -0.1179255509   0.4524985331  -4.2946070766
H    1.6767777454  -1.6968115171   1.9545684283
H    5.9238386029   1.8874949843   1.2146577305
H    2.7821303360   4.5979365091  -0.5264964006
H    1.8200381679   3.6910740950   0.6494614836
H    2.1280184696   3.0158361870  -0.9766722361
H    7.0322223843  -2.0177666763   3.1133636502
H    5.6836927044  -2.5425618047   2.0861447627
H    5.3626807132  -1.8396023287   3.6868510968
H    0.9161934930   1.3545822437   0.5257649766
*