! 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   -2.0622039446  -1.3091136503  -0.1521609752
O   -2.0932232462   1.5376426772  -0.9166890899
O   -2.4119671014  -2.5491222693   0.5119573701
O   -1.9303785744  -1.2975220538  -1.5956531003
O    0.3735873522   3.1442770148  -1.9049946909
O   -1.0656619538  -0.6284925559   2.5803164316
O    3.1007033110  -1.5532764359  -2.0106421390
O    5.5651147010  -0.3441534687   1.5456449737
N   -0.5587341381  -0.8079409429   0.3751378908
N    1.0965083946  -0.4245669666   1.9636779190
N    3.3625473640  -0.3861829473   1.7631339554
N    2.0354037770  -0.9461532245  -0.0960091275
N    4.3754702148  -0.9627104071  -0.2907218331
C   -3.1769773641  -0.0657570739   0.4006980581
C   -3.0920040296   1.2491250445  -0.0827778917
C   -4.1771167763  -0.4426125162   1.2873299790
C   -4.0457985909   2.1700934629   0.3487188691
C   -2.0416621294   2.8351925254  -1.5041835722
C   -5.1197826005   0.4803588085   1.7010648885
C   -5.0450592665   1.7811121546   1.2265517382
C   -0.8875530157   2.9174194684  -2.4780106599
C   -0.2456546814  -0.6391110028   1.6931904409
C    2.2007625985  -0.5928391807   1.1767640231
C    0.9415658746   2.0401618546  -1.2455959962
C    3.1566069634  -1.1436350864  -0.7692992762
C    4.4122311259  -0.5736765117   0.9707176648
C    1.8300622938  -1.8570579017  -2.5886476037
C    6.7635099179  -0.5233651494   0.7906310520
H   -4.2238546592  -1.4581523541   1.6538686683
H   -4.0210647828   3.1956830587   0.0088350212
H    0.2128768079  -0.8824618750  -0.2964446920
H   -1.9376525361   3.6048893524  -0.7327667262
H   -2.9681096318   3.0261308143  -2.0549696003
H   -5.9004704960   0.1850527685   2.3877857381
H   -5.7746279248   2.5145149707   1.5438453325
H   -0.8843111263   2.0261803308  -3.1206624397
H   -1.0846368414   3.7752692656  -3.1239328104
H    1.2910503523  -0.2031469482   2.9325180047
H    0.4908158445   1.8541179947  -0.2667258608
H    0.8610510594   1.1270062887  -1.8451811752
H    1.9997971825   2.2552889670  -1.0952301495
H    2.0460957953  -2.2563611557  -3.5754139350
H    1.2151018861  -0.9636318345  -2.6995150798
H    1.2938739913  -2.6083116503  -2.0091898507
H    6.8812096796  -1.5578180926   0.4689242895
H    7.5737713555  -0.2618249144   1.4655415213
H    6.7917256989   0.1323982287  -0.0790806454
*