! 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  -6.1687730055   0.8099314966   0.4189308313
O    2.8443310322   1.4036016385   0.7797436054
O    0.0180284035  -1.5909497038   0.4675811591
N    2.0586637373  -0.6344218718   0.2097708458
N    1.6678456529  -2.8610714114  -0.4328400154
N    1.7423031752  -4.5832607575  -1.7991369812
C    1.6543841158   0.6568776742   0.8444761540
C    3.4174807009  -0.5181860542  -0.3781306267
C    3.5310872086   1.0070124829  -0.3792243163
C    0.5424053665   1.3436073715   0.0365579146
C    1.3044880441   0.4865570223   2.3125287499
C    4.4905063587  -1.1065732643   0.5344711523
C    3.5556341395  -1.0452993022  -1.7988242553
C    0.2804946724   2.7846574074   0.4573450395
C    1.1803760669  -1.6373331260   0.1235657826
C   -0.8120830948   3.4460324227  -0.3890376227
C   -2.1608517860   2.8065188287  -0.2121770044
C    2.4976051972  -3.7835005080   0.1541483039
C    1.2251564105  -3.4064124766  -1.5958626082
C   -2.6760673080   1.9206431016  -1.1539523944
C   -2.9172543029   3.0601501035   0.9305788300
C    2.5313317122  -4.8343392131  -0.7108851448
C   -3.9044977518   1.3014167043  -0.9700676728
C   -4.1466914084   2.4533061607   1.1333915737
C   -4.6308775760   1.5741015690   0.1767937214
H    4.5650220459   1.3458638030  -0.3138034037
H    3.0888289500   1.4381681906  -1.2870169142
H   -0.3727659346   0.7618321342   0.1353861457
H    0.8024864463   1.3242771575  -1.0270711946
H    1.2717638439   1.4587680681   2.8043796803
H    2.0557709927  -0.1176915878   2.8218887028
H    0.3328338858   0.0172563138   2.4454150677
H    4.4351492239  -2.1912735859   0.5894730602
H    4.4244960746  -0.7089974868   1.5476118618
H    5.4782844377  -0.8590423670   0.1426572241
H    2.7084557655  -0.7630338807  -2.4247190555
H    4.4497564949  -0.6042249219  -2.2437992540
H    3.6864396133  -2.1248859918  -1.8456500983
H   -0.0144188160   2.8302462455   1.5095118906
H    1.1922162270   3.3780790132   0.3638498423
H   -0.5234080047   3.4164851563  -1.4429815409
H   -0.8719529883   4.5021050819  -0.1150141348
H    2.9373655420  -3.6374954857   1.1254364263
H    0.5478681496  -2.8833836361  -2.2532396208
H   -2.1127674556   1.7043362853  -2.0538245060
H   -2.5460859319   3.7489227905   1.6806292972
H    3.0733010080  -5.7604011498  -0.6002391366
H   -4.2856375636   0.6159576426  -1.7150919592
H   -4.7201464222   2.6669273824   2.0254821944
*