! 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   -1.5766196765   1.9690954706  -0.3149179067
O   -4.0813268018  -1.0990947782  -0.2911646910
O   -2.3916732453   2.4366249599   0.7804280721
O   -0.9933149301   2.9173762100  -1.2379658492
O   -1.3879124467  -0.4696723290   1.3828001691
O    5.2319541534  -0.5180751679   2.8843090066
O    3.7887770901   2.7664681681  -0.0608748038
N   -2.5001245043   0.8727535829  -1.1093282001
N   -0.2512679453   1.1294334117   0.2349012008
N    0.8520630874  -0.3455147334   1.6449321912
N    3.0390902648  -0.4395257749   2.2590826066
N    2.3152988332   1.2262089973   0.7561829453
C   -3.2091490022  -3.2770290618  -0.3124418346
C   -4.4811893336  -3.9321785433   0.1778954497
C   -3.4624855285  -3.5143203954   1.1607409873
C   -3.2812784205  -1.8811792725  -0.7850824917
C   -2.3498589696  -1.4378142039  -1.8552896925
C   -1.9729235947  -0.0860389283  -1.9887003760
C   -1.8534738873  -2.3609636281  -2.7767416932
C   -1.0917418037   0.2890195451  -2.9976480540
C   -0.9911170949  -1.9815525484  -3.7883298001
C   -0.6012884316  -0.6545405200  -3.8840453044
C   -0.3427292634   0.0767533901   1.1074933144
C    2.1216413379   0.1789355244   1.5399305821
C    4.2673761029   0.0524103898   2.1873717723
C    3.5501593262   1.7139465118   0.6980904457
C    4.5985732835   1.1564449981   1.4095792600
C    4.9229105844  -1.6493998761   3.6934241175
C    2.7129599337   3.3547874533  -0.7873398524
H   -2.4758826489  -3.9244181113  -0.7701984089
H   -5.3916327986  -3.3516834345   0.1028329026
H   -4.5917287981  -4.9849523766  -0.0453140117
H   -2.8488228001  -4.2726337290   1.6284010507
H   -3.6575108831  -2.6432677734   1.7720626883
H   -2.1609865661  -3.3957723468  -2.7184880730
H   -0.8064174637   1.3239128344  -3.1182372771
H   -3.2759306785   0.5193085337  -0.5446118385
H   -0.6300804935  -2.7143839300  -4.4964947215
H    0.0748667796  -0.3404934920  -4.6680873960
H    0.7709045027  -1.1422634154   2.2627984192
H    5.6022425585   1.5522479430   1.3643936145
H    4.5565154800  -2.4845158486   3.0967303525
H    4.1895349277  -1.4083428038   4.4625859038
H    5.8583350207  -1.9330926993   4.1683912381
H    2.3023161283   2.6667836927  -1.5271652282
H    3.1408091166   4.2095630156  -1.3042902115
H    1.9209446587   3.7067498353  -0.1254208070
H    0.6813285160   1.5443784850   0.0942960514
*