! 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   -2.3243432917  -1.5695704626  -0.1308753274
O   -1.5212868246   0.9267864673   1.1790654878
O   -2.0313024245  -1.9478671656   1.2377349458
O   -3.0256254731  -2.5047425543  -0.9862214377
O    1.2709694779   1.4010701544   2.0306544286
O   -1.5483396153  -0.5042832697  -2.8028830870
O    2.9265153507  -1.5797494281   1.4569444637
O    4.9635239186   0.8179191673  -1.7519089787
N   -0.8265949987  -1.2409531390  -0.7792124753
N    0.6434392844  -0.2855277689  -2.3043071710
N    2.8389261669   0.2648337665  -2.0450264340
N    1.7367271147  -0.9729586646  -0.3791794981
N    3.9934588212  -0.3991495044  -0.0944989387
C   -3.1614027683  -0.0236986449  -0.1980195614
C   -2.6563338722   1.0874647019   0.4954493070
C   -4.3262474433   0.0609612474  -0.9468921329
C   -3.3610049012   2.2873634775   0.4091078819
C   -1.0511767379   2.0150340946   1.9680055546
C   -5.0208016054   1.2554750379  -1.0125234283
C   -4.5287731168   2.3598567653  -0.3344802715
C    0.1186370476   1.5879399056   2.8106953662
C   -0.6516085298  -0.6798066566  -2.0106952751
C    1.7774853603  -0.3360540461  -1.5443575239
C    2.4350467090   1.3598676807   2.8185217435
C    2.8684093569  -0.9720201196   0.3005718908
C    3.9139038237   0.2014579587  -1.2678839878
C    1.7397444039  -2.1746813626   1.9837907412
C    6.1611004964   0.8546367086  -0.9761533383
H   -4.6926097304  -0.8039255636  -1.4811823623
H   -3.0100984131   3.1769493503   0.9120640183
H   -0.0058135661  -1.3206355354  -0.1656449842
H   -1.8406943946   2.3522709658   2.6458506142
H   -0.7668450577   2.8561536333   1.3278963847
H   -5.9300157006   1.3218672441  -1.5930227970
H   -5.0560115005   3.3034377836  -0.3847978789
H    0.2725393662   2.3937956485   3.5424570291
H   -0.1340671031   0.6868476731   3.3866610735
H    0.7420615832   0.1736461936  -3.2010378185
H    3.2958217541   1.2736929916   2.1565628680
H    2.5576604527   2.2771379671   3.4085347900
H    2.4452499269   0.5137431205   3.5156435889
H    0.9442853328  -1.4397643734   2.1059083152
H    2.0166382138  -2.5639866618   2.9593112351
H    1.3929598128  -2.9963895791   1.3568566722
H    6.5554889220  -0.1452272249  -0.7985160115
H    6.0026295639   1.3562057922  -0.0218168824
H    6.8732511489   1.4233502015  -1.5675039603
*