! 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    3.9769459045   0.2337473442   1.3700673971
O    1.3482785815   0.4267280158   0.6090676747
N    2.2281439403  -1.6372509676  -0.0138200174
N    2.1855983546  -2.4891479316  -1.0432018038
N    2.2764729651  -3.6033292058   0.8945384973
C    3.9029998410   1.7900841805  -0.5488540158
C    3.6473327193   0.3695976561   0.0121409590
C    2.2469929825  -0.2023508740  -0.2491233387
C    3.0727263064   2.8812410373   0.1315842260
C    5.3885839140   2.1002486992  -0.3351428778
C    3.6179934488   1.8048780273  -2.0520032129
C    0.0078533097   0.3353251547   0.3924054060
C    2.2869593442  -2.3150681763   1.1379906903
C   -0.7902850749   1.0703216721   1.2639786116
C   -0.5832889740  -0.4177472488  -0.6142389508
C    2.2201027817  -3.6545631613  -0.4517243614
C   -2.7841962509   0.3048935748   0.1221449929
C   -2.1648883924   1.0530393039   1.1263926865
C   -1.9661952278  -0.4228143104  -0.7372286894
C   -4.2531443616   0.2836446256  -0.0216575663
C   -4.9211381981  -0.8945545512  -0.3613267553
C   -5.0095015883   1.4403334721   0.1766207399
C   -6.3007192357  -0.9149656675  -0.5010534700
C   -6.3894631338   1.4195616582   0.0386633612
C   -7.0415044130   0.2421189185  -0.3016038422
H    4.3300297418  -0.2975011404  -0.5264018094
H    1.9797417433  -0.0783252244  -1.3017691141
H    2.0070172030   2.8000600351  -0.0791303731
H    3.2003728361   2.8956981943   1.2167139850
H    3.3946509716   3.8609219330  -0.2275493815
H    5.6353880688   3.0770009543  -0.7555745686
H    6.0287723258   1.3626652044  -0.8253655590
H    5.6578476309   2.1227179705   0.7212705427
H    4.1379471000   0.9976315714  -2.5740849908
H    3.9592682781   2.7445454791  -2.4900879720
H    2.5541633791   1.7217641240  -2.2829447778
H    3.4346044222   0.8330363038   1.8949444621
H    2.3227764954  -1.8491941259   2.1089630096
H   -0.3291628115   1.6501781873   2.0537098116
H   -0.0064060966  -1.0073319355  -1.3137728908
H    2.1938828533  -4.5769921077  -1.0107829487
H   -2.7631536753   1.6186181400   1.8297258192
H   -2.4043652970  -1.0017591676  -1.5404050110
H   -4.3617003920  -1.8119397650  -0.4979381105
H   -4.5165329669   2.3735258758   0.4205182564
H   -6.7983160930  -1.8411075891  -0.7589809728
H   -6.9557212043   2.3296846584   0.1899058099
H   -8.1182470278   0.2262657145  -0.4100549784
*