! 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  -6.0741198318   0.6440513975   0.2442441189
O    2.9209627916   1.4161992429   0.7401768480
O    0.0826785378  -1.5840109899   0.7227342788
N    2.0574041475  -0.5968221640   0.2033503537
N    1.6514985734  -2.8467652311  -0.3337416097
N    1.6499153986  -4.5979681869  -1.6649032854
C    1.7188845778   0.6981414373   0.8670297107
C    3.3576661698  -0.4941085805  -0.5073273267
C    3.5200646160   1.0281333603  -0.4680586003
C    0.5758329389   1.3970115258   0.1174938071
C    1.4473316763   0.5422299933   2.3535658797
C    4.4879023968  -1.1599468680   0.2712796739
C    3.3409169999  -0.9613641846  -1.9563328563
C    0.2922258366   2.8131779374   0.6035052080
C    1.1953564081  -1.6145935590   0.2420443810
C   -0.7936480032   3.5060846402  -0.2275954779
C   -2.1280376209   2.8204231708  -0.1359913849
C    2.4023071347  -3.8103963658   0.2938313058
C    1.2032550619  -3.3869145473  -1.4966999734
C   -2.5795264818   1.9736948758  -1.1441591155
C   -2.9321662503   2.9838701853   0.9902844564
C    2.3931658890  -4.8774276971  -0.5517700868
C   -3.7888941220   1.3014027221  -1.0382004404
C   -4.1443181004   2.3231900480   1.1154107158
C   -4.5619516539   1.4812333222   0.0963075350
H    4.5658660734   1.3336837601  -0.4614313402
H    3.0348211642   1.4986541124  -1.3327737864
H   -0.3226590704   0.7880933679   0.2144153568
H    0.8104916531   1.4259497629  -0.9514439288
H    0.4609358357   0.1295863974   2.5480107233
H    1.5005468503   1.5164546642   2.8394379288
H    2.1939511131  -0.1008376460   2.8202901502
H    4.3867169745  -2.2432801495   0.2902388371
H    4.5380355113  -0.8011819042   1.2996788700
H    5.4424721563  -0.9379873381  -0.2079794821
H    4.1943455199  -0.5172310122  -2.4722339619
H    3.4419632831  -2.0395370031  -2.0614248212
H    2.4408140851  -0.6366003227  -2.4791542923
H   -0.0184889900   2.8034855200   1.6515760654
H    1.2005395014   3.4174156911   0.5513594165
H   -0.4739773878   3.5550512613  -1.2716659900
H   -0.8887403626   4.5385654319   0.1169216763
H    2.8384369724  -3.6647485791   1.2675915318
H    0.5740274977  -2.8373003021  -2.1793663772
H   -1.9799452648   1.8296828307  -2.0349281570
H   -2.6127907303   3.6415901985   1.7901790213
H    2.8783697910  -5.8306698551  -0.4118572147
H   -4.1184176913   0.6463139398  -1.8333401457
H   -4.7544612019   2.4661773157   1.9971480384
*