! 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   -2.4557178284   0.7196294858  -0.9038759397
O    4.7409562969  -0.1040565696  -1.1092786235
O   -2.7899684314   0.4753180998  -2.2880238854
O   -3.0676520187   1.8242285832  -0.1926699648
O    1.2419441261   2.5153433984   0.1892061817
O   -0.1528918139  -0.8876817495  -1.8382975342
O   -1.5058783679   1.0029186277   2.0985269765
O   -3.5169560983   0.8065314417   3.0557291386
N    3.2404349539   1.4322661970  -0.2993997054
N    1.4260392852   0.5057175970  -0.9931631840
N   -0.8140799424   1.0189111048  -0.7924982628
N    2.4454708140  -0.3215603386  -1.4013989730
C   -2.7257916303  -0.7768294148   0.0094669461
C    3.5000278813   0.2696535634  -0.9700915083
C   -2.8626300591  -0.7611668498   1.3996319059
C    1.8883995231   1.6078602081  -0.3000345086
C    0.1150785804   0.1325113157  -1.2604782299
C    4.9982817463  -1.3315588969  -1.8267251676
C   -2.9166756481  -1.9433369421  -0.7155602029
C    4.7520165755  -2.5654744360  -0.9858683754
C    4.2091760415   2.3243430066   0.2974619567
C   -3.2003127759  -1.9425809880   2.0451207523
C   -3.2231193353  -3.1197252925  -0.0492542436
C   -3.3650211799  -3.1184422670   1.3277237378
C   -2.6882559766   0.4467197971   2.2617485575
C    5.5912111340  -2.6246111519   0.2807849058
C   -1.2350522365   2.1987756134   2.8353989074
H   -0.5221295309   1.8461702695  -0.2700076853
H    6.0482527881  -1.2566089924  -2.1062029797
H    4.4032506309  -1.3457187281  -2.7420423622
H   -2.8394511962  -1.9446201099  -1.7928415548
H    3.6902917133  -2.6579555953  -0.7478800876
H    4.9918320582  -3.4173832781  -1.6280908221
H    4.7659709145   1.8167974587   1.0820292915
H    4.8973819783   2.7008407190  -0.4557947454
H    3.6794453740   3.1650587965   0.7356134265
H   -3.3229815539  -1.9484789888   3.1199962869
H   -3.3626994181  -4.0308071261  -0.6144951699
H   -3.6140612989  -4.0320524007   1.8500869461
H    5.3529530547  -1.8148087824   0.9716686040
H    5.4195967242  -3.5611325379   0.8122568842
H    6.6580870234  -2.5664382730   0.0559330847
H   -0.2320831556   2.5025637926   2.5521164295
H   -1.2667114392   2.0181828210   3.9090287746
H   -1.9399201955   2.9887994021   2.5774091477
*