! 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   -1.9998600911  -1.0435452942  -0.9925898768
O   -0.3567308695  -0.9295319994  -1.0828084693
O   -2.1743801105  -2.3343702416  -1.6094035628
O   -2.6075205422   0.1248707561  -1.5715164647
N    1.8539155808   2.1281321334   0.3279046815
N   -0.2487837887   1.1496187121  -0.1250047256
N   -2.3732717294  -1.1488793189   0.5754379382
N   -0.0728207615   3.2510857382   0.8050966186
C    2.4054991363  -1.3224081542  -1.1370658644
C    2.3160418509  -2.5076889675  -0.1694028027
C    1.7609712302  -0.0634914208  -0.6287144552
C    3.0230120803  -2.2870738057   1.1608301542
C    2.4614466743   1.0421000169  -0.1332083060
C    0.3801818983   0.1022166890  -0.5870441177
C    2.8715208055  -3.4710670270   2.1038729951
C    0.5193495737   2.1470713100   0.3201692879
C    3.9574013466   1.0675625824  -0.1102246354
C   -1.4817303030   3.5628820235   0.7403621108
C   -1.7541465188  -2.2113183481   1.3555271368
C   -2.8308756933   0.0039015008   1.3365866255
C   -1.7604818517   4.7804967467  -0.1239178794
H    3.4557615719  -1.1289955824  -1.3635224489
H    1.9521645850  -1.6110882773  -2.0885587058
H    2.7463227429  -3.3839143868  -0.6639527232
H    1.2662515564  -2.7547405370   0.0138915273
H    4.0862323985  -2.0987837283   0.9814579635
H    2.6292855503  -1.3890700414   1.6465440940
H    3.3945093004  -3.3013957248   3.0463004083
H    1.8218955934  -3.6575583370   2.3419074318
H    3.2747391087  -4.3863656458   1.6655753539
H    4.3645501120   0.2426600669   0.4754615691
H    4.3113221808   2.0007126449   0.3222571354
H    4.3719289848   0.9799708613  -1.1160403188
H    0.5550235491   3.9805063137   1.1042063085
H   -2.0038737146   2.6963943295   0.3426218570
H   -1.8641275797   3.7293605755   1.7509300889
H   -1.5676751848  -3.0951753663   0.7514249278
H   -2.4441029629  -2.4973959341   2.1475520875
H   -0.8190081005  -1.8836396312   1.8162245473
H   -3.5722246624  -0.3495464341   2.0526992700
H   -2.0177906400   0.4861976726   1.8782084126
H   -3.3126646404   0.7316200871   0.6929531541
H   -1.2449252042   5.6662633574   0.2514162960
H   -2.8286484229   5.0010332298  -0.1310926866
H   -1.4438819866   4.6144715424  -1.1542877825
*