! 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   -2.2956653096  -1.5870009967  -0.0957621954
O   -1.5030692374   0.9658415196   1.0691570081
O   -2.0222612144  -1.9113328325   1.2907108963
O   -2.9716066500  -2.5576845035  -0.9309764164
O    1.2175038094   2.7103391311   2.6822504378
O   -1.4635951124  -0.6443280736  -2.7986819680
O    2.9724332082  -1.5603813302   1.5636095547
O    5.1397432608   0.2790121843  -1.9158663439
N   -0.7848721862  -1.2708497583  -0.7246861016
N    0.7342673671  -0.4948867878  -2.3027833448
N    2.9712099603  -0.1187638750  -2.1238261903
N    1.7949669475  -1.0406075360  -0.3091919271
N    4.1025094937  -0.6531381650  -0.1209090566
C   -3.1557874306  -0.0561664320  -0.2249530331
C   -2.6588477533   1.0886389033   0.4148505774
C   -4.3394823796  -0.0196787635  -0.9473682963
C   -3.3827276940   2.2729630929   0.3086813786
C   -0.8950979425   2.1175214957   1.6372549319
C   -5.0557474558   1.1610415251  -1.0357778204
C   -4.5700925775   2.2973760266  -0.4069890013
C    0.4285704714   1.6472208161   2.2229561880
C   -0.5793274455  -0.8053414087  -1.9898822499
C    1.8703647551  -0.5576285489  -1.5472272759
C    0.7841831767   3.2832687762   3.8945443310
C    2.9422683193  -1.0774179717   0.3473137278
C    4.0510238837  -0.1813928550  -1.3534167618
C    1.7761545720  -2.1021817451   2.1258950510
C    6.3539909104   0.2899038375  -1.1643785458
H   -4.7023248506  -0.9089894206  -1.4426471539
H   -3.0347066665   3.1813218368   0.7802987536
H    0.0238234385  -1.3396204420  -0.0958806599
H   -1.5456023349   2.5453381171   2.4061061460
H   -0.7144823123   2.8772721505   0.8700393284
H   -5.9796429324   1.1923885033  -1.5956316280
H   -5.1190983825   3.2273673873  -0.4736329558
H    0.2413108337   0.9142718856   3.0201136213
H    1.0013573477   1.1503162912   1.4364745579
H    0.8611366392  -0.1302346822  -3.2387902595
H    0.6403426447   2.5289965474   4.6771387374
H    1.5596394338   3.9734888074   4.2264173515
H   -0.1466240855   3.8512387077   3.7932306529
H    1.0078412789  -1.3391120539   2.2534152083
H    2.0590105856  -2.4799707609   3.1040903812
H    1.3864194470  -2.9228714318   1.5238668764
H    6.2583905098   0.8898705560  -0.2601010608
H    7.0960839878   0.7394520805  -1.8179851699
H    6.6692814458  -0.7185606199  -0.8986531050
*