! 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    1.4614505907  -1.8835582740  -0.5753812920
O    0.9771842822  -1.4878714636  -1.8869234946
O    1.7321493506  -3.2789443154  -0.2972045141
O    1.9151666159   0.9880876591  -3.6890426675
O    3.6162589922  -0.2579345672  -2.9646787888
O    1.1618068549  -2.0456157666   2.4129854909
O   -3.2325435240   0.7876149924  -1.0542927234
O   -5.0232856910   0.6396178378   3.2278576133
N    0.2851432856  -1.3042926176   0.4487776432
N   -0.8771020624  -1.0763832400   2.4387135516
N   -2.0468139466  -0.1445493192   0.6591293102
N   -2.9452784799  -0.2169493878   2.8363818762
C    2.9193048702  -0.9283067155  -0.1538931747
C    2.6581914943   0.5427384143  -0.2399208832
C    2.5210391468   1.2304549029  -1.4529075408
C    2.4834454078   1.2410312554   0.9500774932
C    2.2245959854   2.5908839431  -1.4434497334
C    2.2102497820   2.6000385805   0.9534462777
C    2.0820880967   3.2773479419  -0.2478702435
C    2.7475592051   0.5544185234  -2.7612045779
C    0.2586221645  -1.5193731393   1.7988893640
C   -2.0025616085  -0.4526765190   1.9440286999
C   -3.1474644128   0.4581717161   0.2207682236
C   -4.0395132168   0.3812965893   2.3867533771
C   -4.2096838538   0.7550788857   1.0577714016
C    2.0548993854   0.4405367683  -4.9995590951
C   -2.1455145523   0.4756897770  -1.9229392160
C   -4.8778579965   0.2618820459   4.5943898164
H    3.6954228417  -1.2804087712  -0.8336368400
H    3.2018399287  -1.2266341667   0.8557762455
H    2.5740069376   0.7128560767   1.8913792091
H   -0.5181204518  -0.8086091392   0.0347318445
H    2.1246618052   3.1308868766  -2.3752008298
H    2.0964200856   3.1237817669   1.8933200878
H    1.8713471728   4.3384369164  -0.2593994718
H   -0.8878535388  -1.2490808945   3.4354846793
H   -5.1062623245   1.2430950387   0.7038344078
H    1.2853005068   0.9138466252  -5.6031371916
H    3.0336125123   0.6627547185  -5.4257430715
H    1.8972401846  -0.6381751759  -4.9981870288
H   -1.9757869579  -0.5998065849  -1.9871719689
H   -2.4387145863   0.8429019346  -2.9030439950
H   -1.2261930203   0.9796712593  -1.6196452220
H   -4.7550335620  -0.8158755389   4.7049935633
H   -4.0361313593   0.7691719441   5.0664181087
H   -5.7995124819   0.5685775614   5.0822990437
*