! 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   -1.8891936274   0.8043797178   1.5383871998
O   -1.7023959115  -0.3318463859   2.4109227890
O   -2.4645711331   2.0226074087   2.0569583726
O   -1.0869556012   2.7302387222  -0.5124043211
O    5.4186873648   1.1362647410  -1.5757605344
O    3.2622062630  -1.1494444168   1.8396460200
N   -3.8990706367   0.9375182456  -0.3559170176
N   -0.3877295972   1.1091668467   0.9124533202
N   -4.4355179254   0.2715648787  -1.3613040264
N   -1.7688433167  -3.0435652257  -1.1968041818
N   -0.4875971288  -1.8318720402   0.1154471556
N   -0.6456890425  -3.6367364839  -0.9013450334
N    1.0731965124   2.0865948835  -0.6060879239
N    0.1297935784  -2.9412036778  -0.1249454234
N    3.2433602925   1.6187904022  -1.0845613020
N    2.1477296512   0.4482924472   0.6454877295
C   -2.8250600797   0.2871398026   0.1431061871
C   -2.6624851402  -0.8707529918  -0.6023108760
C   -3.7105907065  -0.8149582483  -1.5280709352
C   -1.6529093756  -1.9029704046  -0.5433667430
C   -4.5038621823   2.1966797221   0.0380682261
C   -0.1961804847   2.0250010704  -0.0887377402
C    2.2003333353   1.3433781779  -0.3242487839
C   -0.3003200113  -4.9514276446  -1.3896232185
C    4.3396328698   0.9127580119  -0.8484140353
C    3.2554730800  -0.2498767771   0.8750005990
C    4.4140178829  -0.0630275262   0.1387461095
C    5.3701637010   2.1382015652  -2.5877331881
C    2.1009241573  -1.3047941988   2.6532005514
H   -3.9473272861  -1.5235346073  -2.3061268485
H    0.3773782565   0.4539599664   1.1268973346
H   -3.7679489388   2.9937823948   0.0442025285
H   -4.9734342442   2.1166839553   1.0152737248
H   -5.2639256021   2.4192450891  -0.7034731764
H   -1.0150574893  -5.6801296563  -1.0154686381
H    0.6944061497  -5.1968451284  -1.0335996112
H   -0.3119958359  -4.9498277723  -2.4761454418
H    5.3141402406  -0.6305498031   0.3247753788
H    4.6170892713   1.9143241717  -3.3434115909
H    6.3534777695   2.1343174206  -3.0508243546
H    5.1752384195   3.1258379713  -2.1690959556
H    1.8583096505  -0.3849490438   3.1868061860
H    2.3527573859  -2.0755968008   3.3770178788
H    1.2399843646  -1.6329322719   2.0717674699
H    1.1821149173   2.7578707813  -1.3551494218
*