! 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   5.1819616923  -0.5676516861   3.7744731088
N   -3.3428908390   0.8291380395   0.4180275340
N   -2.8999323212   1.4658195739   1.5069701110
N   -4.5881865535   0.0933095163   2.0349811876
N   -2.4752988284  -2.3577087184  -0.9968635425
C   -1.5338194498   0.0765224122  -1.1503214416
C   -0.4339833765   0.2111300176  -0.0732727083
C   -2.7295611842   1.0246762878  -0.8700504482
C   -1.0011137471   0.3947263675  -2.5437124077
C    0.7874583453  -0.6477539079  -0.3576630511
C    1.8584916167  -0.5947802556   0.7022456769
C   -2.0481495732  -1.2942691183  -1.0904869019
C   -1.0758301891  -0.5057646301  -3.5993756541
C   -0.4133496719   1.6397589423  -2.7643023778
C    1.7794617556   0.2070137549   1.8355765635
C    2.9955846593  -1.3884686708   0.5444197264
C   -0.5663742078  -0.1730764233  -4.8486112224
C    0.0933594705   1.9712761885  -4.0103905296
C   -4.3487041975   0.0126311958   0.7495087290
C    0.0211336901   1.0637406815  -5.0587647590
C    2.7954891639   0.2213596924   2.7839788299
C    4.0177075553  -1.3884396551   1.4769771767
C   -3.6748046818   0.9937613614   2.4486202078
C    3.9080173780  -0.5773775909   2.5972257457
H   -0.8573773222  -0.0568007488   0.8958704741
H   -0.1543495012   1.2648487971  -0.0106286522
H   -2.3867918711   2.0562994244  -0.9205813501
H   -3.4895116465   0.8902093084  -1.6387541184
H    1.2329602884  -0.3540407068  -1.3119691884
H    0.4846083729  -1.6925431000  -0.4825191116
H   -1.5260187091  -1.4814751567  -3.4678829960
H   -0.3346432052   2.3646763257  -1.9635665259
H    0.9208932412   0.8422110153   2.0092752070
H    3.0873649853  -2.0252012363  -0.3276527238
H   -0.6300096518  -0.8906466387  -5.6560557884
H    0.5486166160   2.9414675376  -4.1598400521
H   -4.8707022296  -0.5995473625   0.0310533916
H    0.4213907063   1.3203002643  -6.0307519345
H    2.7079048629   0.8534901318   3.6572674160
H    4.8871436642  -2.0148865423   1.3302355721
H   -3.5814560587   1.3150381126   3.4742174919
*