! 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    0.6629843530  -1.5819486182   1.6605484664
O    0.3115696499  -1.2554655692   3.0243126277
O    0.5685037834  -2.9332207695   1.1656456527
O    3.1647584021   1.4478575307   0.6621037596
O    0.4221500257  -1.1497508282  -1.2719221608
O   -3.8278115535   1.3646098476   2.6007236149
O   -5.5370524818   2.0673842539  -1.6577968916
N    2.1874430492  -1.0474557104   1.4197590729
N    2.8367851185   1.5631712740  -1.5633099534
N   -0.3579536956  -0.5931875885   0.7836660688
N   -1.4852640962   0.0507185748  -1.1418052049
N   -2.6403433844   0.7123766336   0.7629743950
N   -3.5032514798   1.0653080503  -1.4025019806
C    3.0419444363  -1.4700341972   0.3762556119
C    3.5393328493  -0.5403623317  -0.5447429316
C    3.1516496851   0.8993254410  -0.4419043507
C    3.4519463250  -2.7955764799   0.3133818908
C    4.4821186371  -0.9557682459  -1.4801985019
C    4.3561657015  -3.1998539845  -0.6553093077
C    4.8871142046  -2.2785669309  -1.5451696238
C    2.6056589583   2.9922127179  -1.4930241439
C    2.4871433324   0.9568246833  -2.8325925082
C   -0.4151690676  -0.6106519880  -0.5821012386
C   -2.5874416843   0.6337858131  -0.5557240633
C   -3.7263122708   1.2706183632   1.2884692239
C   -4.5797371800   1.6215566595  -0.8658573612
C   -4.7593251216   1.7586343527   0.5061985993
C   -2.7718051119   0.8587117452   3.4139803496
C   -5.3895144327   1.9209300981  -3.0675176970
H    2.3309410376  -0.0830306042   1.7158444966
H    3.0894314853  -3.5105647564   1.0376225237
H    4.9108921900  -0.2364455678  -2.1662532467
H    4.6660662338  -4.2357782683  -0.6932921405
H    5.6182361560  -2.5843153069  -2.2813257838
H   -1.1215260156  -0.1198841569   1.2862654308
H    3.2008181670   3.4489966865  -0.7075918295
H    1.5527571812   3.2208413502  -1.3104244785
H    2.8919377396   3.4431294655  -2.4426219599
H    3.2056668666   1.2263527690  -3.6084043632
H    2.4313299497  -0.1231195308  -2.7656060739
H    1.5046887693   1.3168266605  -3.1432820680
H   -5.6426485757   2.2112667920   0.9325641532
H   -1.8326267651   1.3806943520   3.2272626958
H   -2.6351091371  -0.2147088976   3.2771372094
H   -3.0774433776   1.0435703370   4.4404044714
H   -5.3084331648   0.8734624593  -3.3585025589
H   -4.5227610951   2.4655939849  -3.4422731357
H   -6.2922014951   2.3433093289  -3.5012510163
H   -1.5021230220   0.0295690941  -2.1529952011
*