! 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    0.9077349189  -1.9674737787  -0.7335117378
O   -1.9848134255   2.1353560808   1.3489969773
O   -0.1421433552  -2.2644444390  -2.6833466126
O    1.2758050811   0.6285452361  -2.1808905868
N   -0.1463157378   0.4709361904  -0.4332519244
N    1.5432869304   2.1158484823  -0.4933098930
N    1.8914004327   4.0851421556   0.4290658971
C   -0.9018607326  -0.5396941668  -1.1686671264
C   -1.7688297026   0.0248556045  -2.2897281884
C   -0.2661832281   0.4392696572   1.0266093978
C    0.0031148281  -1.6715765196  -1.6459682759
C    0.8926053626   1.0180421452  -1.0982388934
C   -2.7580501966   1.0732354242  -1.8073105574
C   -1.6071224379   0.8484816731   1.5101892632
C    1.8406057524  -3.0299006021  -0.9780490300
C    2.3978736986  -3.4846548076   0.3511293041
C   -2.6013120238   0.1544517990   2.1149544985
C    1.4656614766  -4.3728387896   1.1806500014
C    2.8829453280   2.3938758055  -0.6585597634
C    0.9970141313   3.1860429810   0.1600721994
C   -3.6640000447   1.0815384208   2.3377938307
C   -3.2318087755   2.2643630767   1.8467225687
C    3.0750520532   3.5984923545  -0.0664260570
C    0.1336119191  -3.7731427726   1.5106353765
C   -0.2231902231  -3.3347570691   2.7124603430
H   -1.5822285024  -0.9933214625  -0.4390856745
H   -1.1500435591   0.4318732187  -3.0902071479
H   -2.3197044297  -0.8111843555  -2.7226040303
H    0.5172785690   1.0481895902   1.4750831177
H   -0.0821920114  -0.5812160807   1.3728089980
H   -2.2646815811   1.9765986351  -1.4507450049
H   -3.4152263401   1.3683467712  -2.6257161174
H   -3.3914372982   0.6940267429  -1.0030356234
H    2.6344022392  -2.6455043332  -1.6210097037
H    1.3558743044  -3.8555906940  -1.5024535552
H    2.7107762447  -2.6150047102   0.9337309182
H    3.3058014826  -4.0544937205   0.1398482783
H   -2.5846412150  -0.8928060508   2.3721150190
H    1.9837522046  -4.6390375688   2.1041217949
H    1.3054032943  -5.3068183266   0.6337616842
H    3.5591209090   1.7159540812  -1.1504298428
H   -0.0554699378   3.2592730769   0.3793917226
H   -4.6187616303   0.8881993942   2.7990122463
H   -3.6766686517   3.2448655221   1.7888879453
H    3.9995219216   4.1453718550   0.0313279949
H   -0.5927089482  -3.7216284700   0.7045239851
H   -1.2080460682  -2.9230727028   2.8941194086
H    0.4498564350  -3.3702736953   3.5623699150
*