! 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    0.1176113657  -2.3190951819   0.1047339694
O   -0.6346113542  -2.6902842323  -1.0939762572
O   -0.9397320815  -1.3784376161   1.0450151872
O   -2.4421148571   0.7239715724   3.6986756921
O    2.3293404348  -1.0400417417   1.4490176495
O    0.3814239036   1.4912779301  -3.9605627861
O    4.0427132202   4.0511618950  -2.7048152100
N   -2.9877927648   0.8128624155   1.5028311508
N    1.0012504489  -0.9814217403  -0.3802825720
N   -1.7092936889  -3.3745855717   1.8339547645
N    2.7115790498   0.5661264696  -0.0929743229
N    1.5158128136   1.0064824682  -2.0383447357
N    3.3780527584   2.3037509884  -1.3958826606
C   -1.7916248318  -2.0661179859   1.8366623874
C   -2.6961995928  -1.3338514156   2.6053868551
C   -2.6972289632   0.1625913531   2.6404811093
C   -3.5155955186  -2.0612948056   3.4521982794
C   -3.4430176153  -3.4482005889   3.4619261061
C   -2.5251185144  -4.0596389994   2.6305500680
C   -3.4717538096   0.1866833024   0.2938109881
C   -2.8748553023   2.2529755180   1.4343476390
C    2.0260716712  -0.5220219753   0.3939558702
C    2.5161348231   1.3171840989  -1.2311804742
C    1.3653284495   1.7609120799  -3.1221332673
C    3.2152643512   3.0476770110  -2.4800446763
C    2.2036477473   2.8248155691  -3.4078335047
C   -0.4980573834   0.4099423965  -3.6713506519
C    5.0897284882   4.3043777725  -1.7725711300
H   -4.2217301755  -1.5464831187   4.0911064363
H    0.7560087227  -0.4680250038  -1.2363194854
H   -2.4342765281  -5.1381655224   2.5983469843
H   -4.3480812260   0.7288689502  -0.0646990789
H   -2.7205221381   0.2020002274  -0.4978993055
H   -3.7797176648  -0.8412749478   0.4618725289
H   -2.3763444493   2.6455560952   2.3144113107
H   -3.8589353953   2.7192999178   1.3542807205
H   -2.2937580302   2.5348168057   0.5545348691
H    3.4774775338   0.8723230231   0.4927056460
H    2.0802537277   3.4383343276  -4.2882637742
H    0.0288282188  -0.5440500748  -3.6230167515
H   -1.2056518567   0.3765513026  -4.4954754375
H   -1.0502491200   0.5755601091  -2.7447076774
H    5.6248318670   5.1670474535  -2.1610283175
H    5.7765119290   3.4610773247  -1.6971760742
H    4.7011417692   4.5402247081  -0.7817610372
H   -4.0852033068  -4.0384689302   4.0993782749
*