! 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
O   -0.5377913252  -2.5859675198  -0.8669255627
O    2.5161081883   2.7141522617  -0.0232800956
O    0.4693797413   3.4576991127   0.4871897799
N   -0.8035603956  -0.3752803061  -0.4184200025
N    1.2803820151  -1.2351925731  -1.0118126065
N   -1.4740129733   1.6106131459   0.2217860089
N    0.8614225740   1.2838131875  -0.2090716647
C    3.3241710891  -2.3310284521  -0.1802186978
C    2.2698015796  -2.2592480047  -1.2771260650
C   -2.1948750590  -0.4469846549  -0.2391164166
C    2.7728844270  -2.7051595869   1.1889119154
C   -2.6018538483   0.8226591720   0.1661309369
C   -0.3851191066   0.9099375077  -0.1290907696
C   -0.0012889860  -1.4982579845  -0.7823831533
C   -3.1286812942  -1.4606257361  -0.3958970506
C   -3.9207448142   1.1347121718   0.4337956164
C    3.8575139623  -2.7789218302   2.2529600022
C   -4.4578172750  -1.1523819676  -0.1294148539
C   -4.8519970223   0.1184283340   0.2796874485
C    1.2034920160   2.5563263328   0.1163070274
C    3.0529970309   3.9947412984   0.2859469675
H    3.8492164567  -1.3716483522  -0.1182204719
H    4.0735604874  -3.0652845495  -0.4904889772
H    1.7675446313  -3.2189755642  -1.3867044058
H    2.7485634963  -2.0408031473  -2.2341339081
H    2.0198135424  -1.9746569908   1.4973892838
H    2.2564720661  -3.6677439792   1.1229019349
H    1.5969947735  -0.2786225118  -0.8560082891
H   -2.8560055959  -2.4535490564  -0.7104854454
H   -4.2099137923   2.1287454023   0.7471555435
H    4.3667001248  -1.8196916687   2.3674039071
H    3.4435750287  -3.0468940887   3.2261492398
H    4.6150544040  -3.5243972794   2.0024971182
H   -5.2027655729  -1.9281422255  -0.2455253832
H   -5.8961550018   0.3182981894   0.4793478158
H    4.1241059771   3.9173532421   0.1166651911
H    2.6482404585   4.7735020333  -0.3617130913
H    2.8784884020   4.2682583506   1.3272967977
H   -1.4215945629   2.5856796430   0.4836404929
*