! 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   -0.1762298234  -1.1750342294   1.1894152772
O   -1.6676754128  -0.3348160582  -1.9085824764
O   -1.6941416441  -0.5103217677   2.6869836512
O    0.0746008985   2.5325885370  -1.7128415374
N   -0.5557830957   1.4512863232   0.1795160169
N    1.7163761295   1.8201698862  -0.3228875134
N    3.6716309680   0.8772395756   0.0480190949
C   -0.3102982623   1.1374586857   1.5835560619
C   -0.8839668114   2.1852610895   2.5328710451
C   -1.9508282175   1.4207862035  -0.2581824134
C   -0.8266022062  -0.2669989510   1.8894067301
C    0.3497431023   1.9662226097  -0.6791250151
C   -0.3347554423   3.5751100881   2.2547532635
C   -2.3402743763   0.1042943795  -0.8235554744
C   -0.5032014022  -2.5610971503   1.3828168579
C    0.5714646714  -3.3884024191   0.7174276399
C   -3.3014754387  -0.7877957574  -0.4839534944
C    0.6425914965  -3.2252716017  -0.8013962316
C    2.6641453485   2.8008103333  -0.5083301994
C    2.3911725927   0.6756188236  -0.0037897691
C   -3.2133471867  -1.8512726305  -1.4337347740
C   -2.2001143833  -1.5220333264  -2.2659711401
C    3.8554309145   2.2021249507  -0.2530690421
C    1.7496435972  -4.0408907493  -1.3876015677
C    2.8098051074  -3.5437005910  -2.0130239832
H    0.7660703492   1.1122535151   1.7550259763
H   -1.9751455953   2.1996284640   2.5047048593
H   -0.6140920316   1.8834645719   3.5467714479
H   -2.1221155422   2.2222590935  -0.9764538772
H   -2.5999147502   1.6344587665   0.5899912290
H    0.7573834589   3.5868000689   2.2553684223
H   -0.6743162771   3.9724265194   1.2969608389
H   -0.6659914423   4.2733256298   3.0233201032
H   -1.4885136851  -2.7602513341   0.9538679425
H   -0.5435946606  -2.7835108400   2.4506860607
H    0.3647774668  -4.4336570670   0.9628378229
H    1.5401391972  -3.1548332144   1.1685941927
H   -3.9895923416  -0.7010013853   0.3417109540
H    0.7739977259  -2.1750957291  -1.0728311817
H   -0.3136796707  -3.5403647462  -1.2316742392
H    2.4058785886   3.8113169352  -0.7759417159
H    1.8897664431  -0.2644444918   0.1612968147
H   -3.8206524361  -2.7405361303  -1.4820356986
H   -1.7663844982  -2.0082212659  -3.1250728351
H    4.8358830361   2.6511490098  -0.2674960255
H    1.6688564611  -5.1179230234  -1.2614630612
H    3.5910337230  -4.1846025488  -2.4022071691
H    2.9413197059  -2.4768980106  -2.1590692253
*