! 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  -5.9944301093   1.4675649851  -2.0264849163
O    2.9085293737   1.6414415886  -0.2709440613
O    1.9062158673  -1.2810228822   2.4641680979
N    2.3628847477  -0.4347520389   0.4098093391
N    1.6050707479  -2.6424419567   0.6726598201
N    1.5425729701  -4.8264496652   0.4147450167
C    2.6090726918   0.9467802173   0.9140281948
C    2.7895856376  -0.5609044754  -1.0088743848
C    3.5766640211   0.7481711498  -1.1244997984
C    1.3706621449   1.5878527866   1.5364190586
C    3.7982110641   1.0048747700   1.8695568394
C    3.7107903594  -1.7406185001  -1.2846174025
C    1.6199614662  -0.5460154869  -1.9873800452
C    0.1063302792   1.5103439238   0.6939648654
C    1.9804501586  -1.3921455231   1.2585261160
C   -1.0844536903   2.1763288287   1.3860268224
C   -2.3376898881   2.0295001835   0.5717428820
C    0.4299435900  -2.9221108723   0.0175072244
C    2.2203073905  -3.8310837752   0.9078366395
C   -2.7164809356   3.0013913079  -0.3498836841
C   -3.1193581467   0.8808430077   0.6732679349
C    0.4185785881  -4.2741282133  -0.1357233808
C   -3.8379487907   2.8395945578  -1.1506338574
C   -4.2432839162   0.6990443221  -0.1180261178
C   -4.5923298835   1.6841401746  -1.0283340354
H    4.6237880271   0.6069010782  -0.8266678968
H    3.5673026270   1.1483464260  -2.1382866069
H    1.6229050262   2.6358647322   1.7261271851
H    1.1923634979   1.1426546457   2.5160315556
H    4.0286610307   2.0482259524   2.0890326628
H    4.6903533135   0.5466294116   1.4405086340
H    3.5882560071   0.5054075629   2.8114130130
H    4.4648664928  -1.8619193824  -0.5059607158
H    4.2378788256  -1.5585564620  -2.2232584865
H    3.1760893811  -2.6806533728  -1.4061536526
H    1.0161304018  -1.4484811570  -1.9240493401
H    0.9703156034   0.3153845543  -1.8361911680
H    2.0059350975  -0.4949091747  -3.0067105570
H    0.2656578593   1.9852941786  -0.2769066451
H   -0.1518986132   0.4672358320   0.4906760723
H   -0.8675488501   3.2345201480   1.5526752761
H   -1.2294461858   1.7266559937   2.3720825140
H   -0.2905736763  -2.1645488544  -0.2404372019
H    3.1663821522  -3.8930316849   1.4232108703
H   -2.1287136987   3.9062460737  -0.4498721417
H   -2.8508030749   0.1084299949   1.3845762949
H   -0.3432849053  -4.8756543817  -0.6062245072
H   -4.1164165998   3.6080897137  -1.8592672375
H   -4.8376444798  -0.1997295518  -0.0217121870
*