! 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    2.1614200876   1.5132074348   0.1330052864
O    2.4219794123   0.8000038132  -1.2885367277
O    0.7503691599  -1.2140444006  -1.6812092348
O    3.2346374278   1.1891509400   1.0294508926
O    1.8493630403   2.8684613318  -0.2295694664
O   -3.0059683589   3.0409907816   0.1313473356
O   -5.2637080564  -0.6889796652   1.7215251168
O    1.5016956202  -1.1281485521   1.4617435219
N    0.7449918861   0.8801056185   0.6749085293
N   -0.7144569953  -0.7145163891   1.5035961744
N   -1.8445178563   1.1913140793   0.7994176214
N   -2.9850790729  -0.7013246432   1.6212242559
C    2.9385948525  -0.4897035859  -1.3465788662
C    2.0461084756  -1.5400980482  -1.5798815833
C    4.2974819925  -0.6947130218  -1.2427783402
C    2.5651876526  -2.8260488703  -1.6862844853
C    4.8045523730  -1.9823994342  -1.3578289172
C    3.9341086569  -3.0373076600  -1.5729570385
C   -0.1937919522  -2.2379650290  -1.9776144241
C    0.5906642203  -0.3720980856   1.2278675583
C   -1.8946792993  -0.0317322852   1.3009816984
C   -1.5323941263  -1.5884898417  -2.2196095048
C   -3.0052667276   1.8155286746   0.6171596008
C   -4.1357571667  -0.0716620893   1.4279241819
C   -4.2177278047   1.2208094424   0.9216931395
C   -1.7619868783   3.6641789436  -0.1802265219
C   -5.2096633471  -2.0263775378   2.2110353042
H    4.9587328971   0.1468826592  -1.0828317983
H    1.9168379477  -3.6747714527  -1.8549606696
H    5.8692371291  -2.1523013153  -1.2776116637
H    4.3160074605  -4.0458786440  -1.6605555367
H   -0.2499493827  -2.9493905039  -1.1471713467
H    0.1164440559  -2.7908432731  -2.8698619150
H   -0.1215787020   1.4129112269   0.4879202165
H   -0.8219602496  -1.6375300298   1.9038911521
H   -1.4985772075  -0.9081575993  -3.0706664443
H   -2.2716056092  -2.3597761126  -2.4353098614
H   -1.8815761674  -1.0324871200  -1.3502629491
H   -5.1612095013   1.7248481071   0.7710426240
H   -1.2342674283   3.1337309006  -0.9737545378
H   -2.0134666739   4.6603770474  -0.5341800347
H   -1.1235217259   3.7543602158   0.6992451318
H   -4.6659132580  -2.0906964055   3.1534318334
H   -6.2433339334  -2.3203471390   2.3734675700
H   -4.7545834226  -2.7021372884   1.4866079264
*