! 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
Cl   1.8830876564   1.4400689913   3.0149710379
Cl  -6.7170046520   0.7838660906  -3.0149620672
O    3.2748266992  -0.0900552783  -1.0041449530
O    3.6161775375   1.4380776113   0.6145650473
O   -2.6284451966   0.4480060618   1.1620558333
N    3.0149524989  -2.1768572575   0.9119238412
N    1.9610567235  -2.6393864780   1.5880562172
N    2.5200386178  -4.0552524343  -0.0528209609
C    2.9876640621   0.2206432707   0.3324624489
C    4.0925366497   0.9340821157  -1.5710890283
C    3.5913472833  -0.8931884299   1.2121488013
C    4.6543591997   1.6072323161  -0.3330516532
C    1.4878632591   0.3409021619   0.5410732144
C    5.1263829361   0.3320658349  -2.4889158967
C    0.9141955113   0.8452214671   1.7070297524
C    0.6147596380  -0.1321449835  -0.4326094196
C   -0.4573384426   0.8994124012   1.8855179545
C   -0.7608120097  -0.1043805385  -0.2769093035
C   -1.2955732455   0.4177238083   0.8909629285
C    3.3332202770  -3.0275537856  -0.0680847620
C    1.7002939859  -3.7659899786   0.9781155718
C   -3.5390290003   0.5207544470   0.1426504257
C   -3.4630401566   1.5106294724  -0.8281681634
C   -4.5868638872  -0.3861972534   0.1461670839
C   -4.4415219282   1.5878364143  -1.8054049246
C   -5.5733092977  -0.3026623380  -0.8245655091
C   -5.4906223321   0.6807479382  -1.7969076963
H    3.4596287892   1.6348489396  -2.1280552345
H    3.4296419246  -0.6909589197   2.2682157963
H    4.6682938502  -0.9445033233   1.0455683270
H    5.5861249354   1.1314999269  -0.0011052319
H    4.8410692345   2.6724098194  -0.4649662261
H    4.6612388882  -0.1792221032  -3.3318672122
H    5.7626293716   1.1193999371  -2.8951611802
H    5.7625882282  -0.3793772702  -1.9600486549
H    1.0149838663  -0.5481476237  -1.3459103745
H   -0.8780650014   1.3056811465   2.7958836744
H   -1.3929478599  -0.5003291425  -1.0606297235
H    4.1551802956  -2.8654093184  -0.7470151636
H    0.8918452627  -4.4083182462   1.2912962997
H   -2.6529085530   2.2287960902  -0.8269495002
H   -4.6408671117  -1.1519185895   0.9091399956
H   -4.3852776423   2.3588574140  -2.5615739910
H   -6.3940316104  -1.0068624893  -0.8197069249
*