! 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    1.4760994465   0.1767436327   2.0142697265
O    1.3433612140   1.4297911368   2.7216386908
O    1.7195048543  -1.0614930315   2.7094990527
O    2.4557708048   1.4112382824  -1.6837885090
O    0.4112011851  -1.9033449147   0.1549652108
O   -5.9433090748   0.2488959790  -0.8654329645
O   -3.2342932650   2.9569292450   1.7554583318
N    2.6585740553   0.3885461328   0.9045215624
N    1.5433271401  -0.2490157531  -2.9009744175
N    0.0256296817   0.0791985468   1.1910040190
N   -1.6182483383  -0.9461718800  -0.0852064323
N   -3.7753590016  -0.3492246068  -0.4798169893
N   -2.4029594284   1.0316912724   0.8509351370
C    3.3116713326  -0.6583368870   0.2126126719
C    3.1945321222  -0.7676370913  -1.1781370285
C    2.3557252661   0.2093208847  -1.9375932349
C    4.1363808505  -1.5300664565   0.9111236036
C    3.9557903178  -1.7224143050  -1.8453781397
C    4.8549381665  -2.5019506594   0.2338118887
C    4.7792220656  -2.5909380227  -1.1479844175
C    0.8301551345   0.7017442365  -3.7304970570
C    1.1444037344  -1.6302688183  -3.0852705318
C   -0.3352757761  -0.9856936750   0.4155629675
C   -2.6369085422  -0.0395101218   0.1121134734
C   -4.7758954691   0.5016404759  -0.3035047437
C   -3.4159838323   1.8757620918   1.0214723617
C   -4.6611726515   1.6612827683   0.4550830234
C   -6.0925902104  -0.9367767335  -1.6411836242
C   -1.9597837690   3.1831065995   2.3523851895
H    2.5435707566   1.2403339555   0.3574631415
H    4.2416347060  -1.4312388920   1.9821687474
H    3.9112677960  -1.7868430022  -2.9250974926
H    5.4964434467  -3.1734475893   0.7888585601
H    5.3642340806  -3.3268312849  -1.6829662362
H   -0.6769005213   0.8127608732   1.3548110343
H    1.3951710693   1.6211983437  -3.8528990274
H   -0.1476076714   0.9475924212  -3.3087456270
H    0.6753358762   0.2641401758  -4.7159376877
H    1.4923972519  -2.2650700706  -2.2790511159
H    0.0547621610  -1.6890246751  -3.1021922835
H    1.5160697783  -2.0246192217  -4.0325847695
H   -5.4851028853   2.3458286050   0.5943562232
H   -5.9188595030  -1.8337512879  -1.0464676943
H   -5.4250874906  -0.9428031227  -2.5030754033
H   -7.1228451734  -0.9319945756  -1.9875581302
H   -1.1762056885   3.2949256543   1.6021186917
H   -1.6953421591   2.3900624000   3.0527674682
H   -2.0543779303   4.1167011889   2.9007077185
H   -1.8675814353  -1.7475956996  -0.6497583252
*