! 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   -4.4249547752   0.8460444433   0.5195330338
O   -1.3334001301  -0.6431286417  -0.3457706189
N   -2.1314154936   1.5058093390  -0.7166377044
N   -2.2326750367   1.4234952179  -2.0437134725
N   -2.0856057810   3.5619289480  -1.3950003934
C   -3.9113007635  -1.5236747351   0.8897517268
C   -3.6516814103  -0.2395307760   0.0604130482
C   -2.2224744665   0.3191498562   0.1128301377
C   -3.3358635323  -2.7643102160   0.2011618673
C   -3.3514713918  -1.4053968578   2.3062992517
C   -5.4313641984  -1.7168549491   0.9703652579
C    0.0063817223  -0.4897034839  -0.1808079800
C   -2.0555112761   2.7848497719  -0.3415026558
C    0.6129433500   0.5524691147   0.5088805740
C    0.7945779641  -1.4862929024  -0.7500531271
C   -2.1959958647   2.6780823443  -2.4079088040
C    2.8020709655  -0.4004582871   0.0597675624
C    1.9967336904   0.5872445698   0.6183306926
C    2.1693169419  -1.4406341647  -0.6252295667
C    4.2715295693  -0.3547804401   0.1904540282
C    5.0025869636  -1.5192811336   0.4324890955
C    4.9643226504   0.8519008730   0.0794429537
C    6.3826746856  -1.4783325805   0.5621908837
C    6.3445811827   0.8929453076   0.2097750912
C    7.0599607289  -0.2717000226   0.4524193372
H   -3.8842689075  -0.4648684058  -0.9898418632
H   -1.9973529020   0.6403031444   1.1364143047
H   -2.2491588929  -2.7945066164   0.2032463352
H   -3.6827113752  -3.6635492812   0.7141933237
H   -3.6698033484  -2.8384115450  -0.8364953202
H   -2.2598075360  -1.3838031227   2.3243850648
H   -3.6563595004  -2.2642538386   2.9079733036
H   -3.7148064718  -0.5107736743   2.8148558067
H   -5.8934739686  -1.7275940849  -0.0206482402
H   -5.9232705777  -0.9469818651   1.5651555826
H   -5.6618938894  -2.6756128018   1.4382703389
H   -5.3031077707   0.7907994179   0.1331080987
H   -1.9780515103   3.0956672900   0.6887843033
H    0.0463626206   1.3417957005   0.9817794171
H    0.3250403562  -2.2947085788  -1.2963936577
H   -2.2439600302   2.9706318014  -3.4453636681
H    2.4450373223   1.4012563180   1.1742725172
H    2.7587474127  -2.2205941431  -1.0906523768
H    4.4878866096  -2.4658124690   0.5429413833
H    4.4242963462   1.7666229145  -0.1320329447
H    6.9289424056  -2.3919509940   0.7583755952
H    6.8630668633   1.8380532669   0.1128531574
H    8.1369117361  -0.2394455705   0.5544335978
*