! 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    1.7475707510  -2.0750563969  -0.7086775579
O    1.4385178000  -1.6735558786  -2.0700695387
O    2.4027622867  -3.3405169234  -0.4635301112
O    3.1883693153   0.7358933141  -2.3032141767
O    1.2735195777   1.4570443944  -3.1847822802
O    0.9220186163  -2.7451300914   2.1071457610
O   -2.5722217277   0.8730837838  -1.6396611458
O   -3.9491502143   1.8362485692   2.6837032052
N    0.2574206400  -2.0273372178   0.0490055609
N   -0.9841297894  -1.5456671140   1.9524653922
N   -1.7938887581  -0.3683010602   0.1152568591
N   -2.4856754306   0.1240205542   2.3155726416
C    2.6887977740  -0.7684112853   0.1074522210
C    1.8662743959   0.4774396346   0.2490709665
C    1.4587724637   1.2898639295  -0.8212092984
C    1.3842522051   0.7685333382   1.5225726480
C    0.5514909982   2.3217681145  -0.5928470654
C    0.5088061295   1.8199871612   1.7461577870
C    0.0770086004   2.5910059226   0.6802017552
C    1.9383719383   1.1510665941  -2.2257663010
C    0.1261049339  -2.1536684901   1.4113549436
C   -1.7918693149  -0.5572783010   1.4233833110
C   -2.5443524236   0.6289016998  -0.3441653050
C   -3.2369961354   1.1081448323   1.8430159561
C   -3.3082742113   1.4254947874   0.4921624913
C    3.7300363927   0.5142634496  -3.6047879463
C   -1.8790905482   0.0004794880  -2.5280574360
C   -3.8694401981   1.5528043050   4.0771129714
H    3.5977963887  -0.6593787008  -0.4824915136
H    2.9751021870  -1.1628098821   1.0822829758
H    1.7012339326   0.1584721219   2.3596481216
H   -0.4586688068  -1.4469108280  -0.4140825690
H    0.2240044569   2.9342894193  -1.4218423282
H    0.1599440279   2.0232014803   2.7498469709
H   -0.6196367454   3.4032095356   0.8359472099
H   -1.0605037035  -1.6529164718   2.9558537626
H   -3.9182837611   2.2349806236   0.1186727905
H    3.1293226531  -0.1949652407  -4.1735542532
H    3.8155348334   1.4468938122  -4.1619714357
H    4.7211305850   0.0992200443  -3.4467862758
H   -2.2449999767  -1.0238630630  -2.4496212806
H   -2.0848017839   0.3746166605  -3.5275652138
H   -0.8033058808   0.0188918619  -2.3644142680
H   -2.8551360330   1.6778155401   4.4573363541
H   -4.5233252971   2.2739297789   4.5606187468
H   -4.2158828632   0.5449757074   4.3063368703
*