! 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   -0.3978380403  -1.0460117143  -0.9573962784
O    1.5088306352  -0.4721410931   1.4530013035
O   -2.2695171340  -0.6480788702  -2.1230562318
O    0.3391401297   1.4480589732  -2.1892009761
N   -0.3206350458   1.4762765358  -0.0304493273
N    1.7650609410   2.3566848084  -0.6733948961
N    3.9292315887   2.7481652499  -0.7339722946
C   -1.6052002271   0.9024656260  -0.4126949670
C   -2.5628483360   1.9324539119  -1.0060192095
C    0.0197170807   1.4335088747   1.3927105836
C   -1.4562716201  -0.3354776301  -1.2906126764
C    0.5446663690   1.7269006381  -1.0269385504
C   -2.8089911526   3.1038379436  -0.0684601666
C    0.3371005884   0.0622795365   1.8580581216
C   -0.1079286576  -2.2730310093  -1.6430090238
C   -0.2948776246  -3.4574978337  -0.7198309126
C   -0.3339086268  -0.8252532887   2.6307635672
C   -1.7129943985  -3.6077306600  -0.1717741225
C    1.9693851557   3.5184694021   0.0380129349
C    2.9831771535   1.9500881629  -1.1266967841
C    0.4856926663  -1.9918660568   2.7027545156
C    1.5856775072  -1.7169307781   1.9657367894
C    3.3093358944   3.7366628528  -0.0163388079
C   -1.8464198854  -4.8409887539   0.6626261725
C   -2.1577215100  -4.8583357092   1.9531481671
H   -2.0582647283   0.5312492889   0.5137297854
H   -2.1911361351   2.2907563249  -1.9671616123
H   -3.5104273438   1.4314175478  -1.2066952990
H   -0.8308099961   1.8131643351   1.9582265028
H    0.8465358963   2.1068206327   1.6061058388
H   -3.5351691815   3.7902558496  -0.5045976077
H   -3.2106923311   2.7748810076   0.8921953606
H   -1.9027140447   3.6791553460   0.1250096691
H    0.9332769267  -2.2002348807  -1.9589711307
H   -0.7254213586  -2.3686365059  -2.5363753073
H    0.4107575321  -3.3931754966   0.1109711681
H   -0.0209077160  -4.3474833853  -1.2943799171
H   -1.2954113494  -0.6688411530   3.0937869827
H   -2.4195965641  -3.6541941583  -1.0075538694
H   -1.9800243893  -2.7344683667   0.4285978759
H    1.1664348281   4.0903083853   0.4718802213
H    3.1047423405   1.0563983052  -1.7187815170
H    0.2769983415  -2.9118309781   3.2240708858
H    2.4728422847  -2.2832574853   1.7309252259
H    3.8587136013   4.5576040470   0.4168870002
H   -1.6547227965  -5.7841903781   0.1565642339
H   -2.2267928962  -5.7861618431   2.5072784562
H   -2.3595609612  -3.9472828649   2.5054567535
*