! 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   -1.7928341328   1.9858785009   0.0495086942
O   -4.0459057996  -1.2268523070  -0.4936560778
O   -2.7269119565   2.2140559730   1.1253245847
O   -1.2672515506   3.1063453622  -0.6987342525
O   -1.4230809291  -0.6381882094   1.4143328986
O    5.3400917583  -0.8879079661   2.0300162938
O    3.5574008587   2.9556679438   0.1347558949
N   -2.5231841439   0.9046893445  -0.9485944830
N   -0.4182928950   1.2250295133   0.5850424944
N    0.8296882386  -0.4918047237   1.5137140133
N    3.0811399489  -0.6955430287   1.7689265044
N    2.1847237778   1.2559591355   0.7976486481
C   -2.9774035790  -3.3152863884  -0.4544504189
C   -4.2361410142  -4.0982286327  -0.1545066202
C   -3.3975018708  -3.6287676197   0.9659294885
C   -3.1126384984  -1.9120065420  -0.8885803430
C   -2.0787625928  -1.3359906335  -1.7877588200
C   -1.8020526942   0.0460724439  -1.7926598473
C   -1.3660395561  -2.1602120740  -2.6588152604
C   -0.8060739999   0.5490042484  -2.6227939207
C   -0.3869593393  -1.6542205328  -3.4943716073
C   -0.0998192068  -0.2983432779  -3.4599620439
C   -0.4161094970  -0.0037239694   1.1896664827
C    2.0829835167   0.0573654347   1.3470853165
C    4.2967724479  -0.1854390574   1.6306441246
C    3.4087055697   1.7585628419   0.6694378527
C    4.5363600111   1.0690723542   1.0802646347
C    5.1285793899  -2.1810701139   2.5899809596
C    2.4015705609   3.6692630736  -0.2967487877
H   -2.1332030401  -3.8761286571  -0.8278878408
H   -5.1797337018  -3.5999837656  -0.3362322936
H   -4.2174474466  -5.1479072392  -0.4159470079
H   -2.7829500194  -4.3461390153   1.4932574859
H   -3.7504824995  -2.8010672282   1.5666544924
H   -1.5880128809  -3.2177964665  -2.6989500257
H   -0.5939028705   1.6088908716  -2.6415997800
H   -3.3456645278   0.4658552643  -0.5301237964
H    0.1471207179  -2.3132748930  -4.1648988085
H    0.6669508949   0.1132537558  -4.1027410469
H    0.8179777343  -1.4059165671   1.9470239258
H    5.5318332484   1.4756192806   0.9773376050
H    4.6623287040  -2.8589275507   1.8747497308
H    4.5189608647  -2.1365390340   3.4925342809
H    6.1169955755  -2.5547344820   2.8443793814
H    1.8840657791   3.1482392198  -1.1033978898
H    2.7671339059   4.6206666233  -0.6738445333
H    1.7121156948   3.8598819669   0.5265136886
H    0.4936122789   1.6804633940   0.4328896909
*