! 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   -1.1622528245   1.0710664715  -1.1641123338
O   -1.8212259368   0.9174994039  -2.4422251677
O   -0.6881836227   2.3769934324  -0.7450495091
O    0.3351330999   0.8906131111   1.9296925968
O   -0.8150641012  -1.8189596533  -1.7205345996
O   -5.3773248352  -1.6344161809  -1.8942512545
O    5.7588101128  -2.7852421875  -0.3577264562
O    4.1652251712   1.5470835088   0.1274294654
N    0.2013272395   0.1230874723  -1.1232934632
N   -0.9268389481   2.7279785755   2.3340023016
N   -5.2435619341  -1.6826605591   0.3915729429
N    1.3887134770  -1.8669530296  -1.2435301295
N    3.5696786484  -2.3244715505  -0.8064587279
N    2.7629446249  -0.1225352720  -0.5548044632
C   -2.2121320055   0.4121557346   0.1044401644
C   -1.9528761034   0.7173091219   1.4358772907
C   -3.2892660404  -0.3643161319  -0.2919833754
C   -4.1406987545  -0.8844110970   0.6809077214
C   -2.8108369325   0.1851073658   2.3898165949
C   -0.7394008401   1.4752692005   1.8963996236
C   -3.8832240919  -0.6035624621   2.0223414884
C   -2.0996633943   3.5169711495   2.0235123458
C    0.2177746447   3.4857955704   2.7934083536
C    0.1834792346  -1.2194953705  -1.3876092373
C    2.6245083966  -1.4034147148  -0.8496385358
C   -5.7814285761  -1.9961647921  -0.8096372110
C    4.7702226145  -1.9123599386  -0.4271741417
C    3.9732291321   0.2775371797  -0.1771858661
C    5.0477357201  -0.5921636545  -0.0914809364
C    5.4991607143  -4.1459395122  -0.6912147865
C    3.0543287060   2.4411247267   0.0862035728
H   -3.4596434120  -0.5607636647  -1.3371791149
H   -2.6451444622   0.3923728366   3.4390215288
H   -4.5332151117  -1.0018471682   2.7917634530
H   -5.7333369591  -2.0614618745   1.1890933620
H   -2.9269149382   2.8975097876   1.6910159951
H   -1.8819899696   4.2411834924   1.2354363420
H   -2.4256514402   4.0621976410   2.9092767043
H    0.9321862814   2.8457996657   3.3039762338
H    0.7248888429   3.9874902871   1.9642623503
H   -0.1185165944   4.2472531081   3.4957539525
H    1.3513916912  -2.8567292641  -1.4483397841
H   -6.6671601140  -2.6341138484  -0.6889371080
H    6.0306055155  -0.2673351562   0.2172331690
H    6.4429585434  -4.6668380341  -0.5518763637
H    5.1797148309  -4.2542295894  -1.7279290358
H    4.7470979003  -4.5866506142  -0.0365451969
H    2.2720285762   2.1317792062   0.7785403321
H    2.6461169503   2.5320700986  -0.9211519355
H    3.4441212003   3.4075922739   0.3956258797
H    1.0712625007   0.5286283381  -0.7516799692
*