! 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  -4.9978009981   1.4454939699  -2.3771674324
O    2.0349159433   1.5744006335  -0.3164029710
O    1.8867154508  -1.5822376310   2.3470304744
N    1.9328189953  -0.5972551635   0.3019043778
N    1.7629377620  -2.9253371355   0.5224825598
N    0.8452263159  -4.6875532087  -0.4222759496
C    1.8513356915   0.7939045706   0.8406180271
C    2.2739993015  -0.5732660847  -1.1453016735
C    2.8393409917   0.8450649343  -1.2068270648
C    0.4489215842   1.0694094891   1.3763009511
C    2.9566042337   1.1060214052   1.8469216993
C    3.3400486369  -1.5718059161  -1.5700367859
C    1.0405576475  -0.6688217644  -2.0393211680
C    0.1909433589   2.5222016026   1.7559123945
C    1.8721228029  -1.6402038851   1.1355169568
C   -1.2669084437   2.7571407996   2.1679730039
C   -2.2372668594   2.4482273758   1.0619215764
C    2.6312016238  -3.9692029673   0.7258507151
C    0.6949253034  -3.4228895533  -0.1560481995
C   -3.0295904310   1.3046448117   1.0892680189
C   -2.3262575236   3.2793527058  -0.0531945500
C    2.0553708672  -5.0377789568   0.1119693665
C   -3.8818080099   0.9878591202   0.0403382994
C   -3.1703030119   2.9818304707  -1.1112604068
C   -3.9418011409   1.8312017089  -1.0557388769
H    3.8977116335   0.8610045023  -0.9131706037
H    2.7578359187   1.2841082982  -2.2015640414
H    0.2665350871   0.4347555120   2.2457179602
H   -0.2633355767   0.7609877531   0.6063578418
H    3.0430873245   2.1875001954   1.9553408858
H    3.9258310785   0.7311275893   1.5154913292
H    2.7538899027   0.6883961711   2.8287382155
H    2.9538933222  -2.5773473678  -1.7248257265
H    4.1657577946  -1.6178714322  -0.8590656424
H    3.7527753162  -1.2450721949  -2.5266174503
H    0.5823499415  -1.6546853034  -2.0119034933
H    0.2817715710   0.0657709033  -1.7687875757
H    1.3268054646  -0.4830532855  -3.0756692955
H    0.8317527088   2.8186156860   2.5899839863
H    0.4374570868   3.1842553854   0.9222071115
H   -1.3783474068   3.7997831278   2.4758811742
H   -1.5011745429   2.1483493990   3.0449051316
H    3.5658979743  -3.8491569113   1.2472677508
H   -0.1707994024  -2.8221637156  -0.3846576893
H   -2.9844060978   0.6385155030   1.9427445452
H   -1.7255759283   4.1799841454  -0.1045793719
H    2.4475556883  -6.0391499974   0.0274724326
H   -4.4862735936   0.0916767689   0.0827113142
H   -3.2235191330   3.6412212813  -1.9672042651
*