! 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    1.7844592134   0.8652254661   1.8059839639
O    1.8721389935   2.2358829265   1.3593833043
O    2.0705503056   0.4924213972   3.1690912102
O    0.0866210819  -1.4027731006  -1.2695400066
O    0.3826255122  -1.7084786336   2.1190830038
O   -5.6230987282  -0.4424431010  -0.7573994591
O   -2.6558557435   3.1184873572  -0.4847328948
N    2.7708939592  -0.0444059779   0.8617453178
N    1.7737482835  -2.8019155972  -0.6969724479
N    0.2154638814   0.4496687601   1.4420012687
N   -1.5941682364  -0.9956020351   1.2921036916
N   -3.6071269960  -0.7211446668   0.2730287955
N   -2.1001699174   1.0876259579   0.3971637767
C    2.9055381393   0.2254961410  -0.5263257080
C    2.2586779779  -0.5499070211  -1.4875491875
C    1.2812690046  -1.6311911939  -1.1292421997
C    3.7250012901   1.2780199702  -0.9176525923
C    2.4370434947  -0.2522396269  -2.8345845270
C    3.8951656238   1.5662702915  -2.2613999251
C    3.2535879886   0.7974124986  -3.2222501388
C    0.8860101847  -3.8752584242  -0.3036090949
C    3.1812083250  -3.1210343783  -0.6064779253
C   -0.2802329433  -0.8081183967   1.6474249598
C   -2.4629211270  -0.1639789239   0.6238202336
C   -4.4649170291   0.0583678517  -0.3684882284
C   -2.9724845275   1.8600812081  -0.2413150195
C   -4.2063518512   1.3929201895  -0.6612448662
C   -5.8992977000  -1.8163127143  -0.4992685170
C   -1.3882508338   3.6072959397  -0.0543952081
H    2.8790267325  -0.9985268794   1.1883721092
H    4.2400589893   1.8614981668  -0.1669189196
H    1.9355156520  -0.8493460763  -3.5857093210
H    4.5365497419   2.3856394429  -2.5571626105
H    3.3879486765   1.0141353383  -4.2736660139
H   -0.3980046674   1.1403920168   0.9892048526
H    1.1240421101  -4.2075725117   0.7071148598
H    0.9994249011  -4.7256738001  -0.9790343659
H   -0.1484423662  -3.5505129796  -0.3277781537
H    3.3825623114  -4.0542826686  -1.1350622356
H    3.8034509798  -2.3531258740  -1.0568767938
H    3.4897616806  -3.2566486020   0.4328572346
H   -4.9150794934   2.0199220473  -1.1821806523
H   -5.1757095812  -2.4713611765  -0.9848851967
H   -6.8852220985  -2.0000808464  -0.9181832676
H   -5.9175559542  -2.0318570466   0.5691372921
H   -1.3648506393   4.6556127421  -0.3401404983
H   -0.5662949065   3.0908381875  -0.5522121844
H   -1.2723259126   3.5354386895   1.0276788149
H   -1.9246404928  -1.9425973730   1.4208934088
*