! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.5410844968  -1.1081506559  -1.7357400052
S   -1.8019206036  -1.0914253003   0.5763167841
O   -2.3982191301  -2.3199485753   0.1106071072
O   -1.6775352103  -0.8321851260   1.9943534979
O   -0.7493212995  -1.0856096396  -2.1963373975
O    3.2054387133  -1.3547056255   2.6605865201
O    5.9269755118  -1.6266486348  -1.0913522860
N   -2.3373915571   1.5168783263  -0.0152620888
N   -1.3565659677   1.9783624983   0.7446157762
N   -4.0421624071   1.4609712049  -1.4373649772
N   -0.2487751503  -0.9373548897   0.0135981641
N    1.4260494521  -1.1214770946  -1.5826297160
N    2.3005331933  -1.2112273642   0.5692373685
N    3.6737954485  -1.3716899429  -1.3403035676
C   -2.6536229880   0.1972809041  -0.1998135116
C   -1.2151454489   3.2726101796   0.7696697851
C   -0.1351544714   3.8367368455   1.6430087968
C   -3.2012530268   2.2487010164  -0.7795096483
C    0.9768160507   2.8694273237   2.0269786328
C   -2.0605648910   4.1483172644   0.0292938213
C   -3.0557581465   3.6451345076  -0.7468014330
C   -3.7073939287   0.2209462536  -1.0956206758
C    1.8452621390   2.4466346210   0.8520745307
C    0.0767136362  -1.0619439435  -1.3125404529
C    2.5075270451  -1.2411811392  -0.7368503180
C    3.3665808679  -1.3552873975   1.3501950915
C    4.7305654277  -1.4975543182  -0.5501473808
C    4.6441764284  -1.5040563108   0.8382071688
C    1.8896120408  -1.2427048118   3.1952133064
C    6.0458384178  -1.6043474556  -2.5115880356
H    0.2895485078   4.7119330886   1.1433027341
H   -0.6185770274   4.2242899658   2.5461385009
H    0.5514645381   1.9903305402   2.5159630528
H    1.5990900214   3.3644122566   2.7756046710
H   -1.8958758128   5.2150173906   0.0918777941
H   -3.7177864581   4.2694656720  -1.3296178699
H    2.6817404977   1.8312098356   1.1850209654
H    1.2854702181   1.8697320293   0.1160715283
H    2.2666761510   3.3150474661   0.3413235834
H    1.6502559962  -1.1631026202  -2.5682821050
H    5.5118201749  -1.6178664154   1.4717181605
H    1.4340245486  -0.2816961491   2.9507240467
H    2.0034227539  -1.3095578331   4.2739498890
H    1.2441031745  -2.0552921975   2.8594905362
H    5.7077567842  -0.6554181840  -2.9289526549
H    5.4908052800  -2.4189760592  -2.9772946207
H    7.1057076856  -1.7286037666  -2.7179137024
H    0.5205428562  -0.9390948297   0.6976329464
*