! 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   -0.6228846974  -2.6530999048   0.6589449826
O    2.5174195662   2.6517570986   0.3200483416
O    0.5086829973   3.4487958260  -0.2563486194
N   -0.8488631519  -0.4143927741   0.3368737416
N    1.1911500731  -1.3394728149   0.9923466836
N   -1.4604267364   1.6146397528  -0.2223495604
N    0.8442375582   1.2295327047   0.3158977060
C    2.7467178571  -2.9625014554  -0.0634515551
C    2.1256421348  -2.4235747885   1.2201744400
C   -2.2279490430  -0.4566486200   0.0753519509
C    3.5531085802  -1.9230560158  -0.8318792044
C   -2.5975106417   0.8397641908  -0.2777142931
C   -0.4002643932   0.8798368460   0.1463664597
C   -0.0788082481  -1.5655574252   0.6712340728
C   -3.1804041098  -1.4638925893   0.1192924679
C   -3.8943486917   1.1857655180  -0.6037291358
C    4.1630402652  -2.4800492307  -2.1090715326
C   -4.4880447712  -1.1216197132  -0.2061000400
C   -4.8439612141   0.1756433941  -0.5638923319
C    1.2144808756   2.5172202486   0.0934934675
C    3.0762289092   3.9474968361   0.1408301956
H    1.9605708816  -3.3757937633  -0.7025510435
H    3.3949712955  -3.8014451492   0.2073897929
H    2.9058735384  -2.0357520620   1.8766196559
H    1.6244024849  -3.2237800934   1.7643577243
H    2.9172304486  -1.0686131253  -1.0816836019
H    4.3474948728  -1.5341794544  -0.1868184290
H    1.5401044571  -0.3881871665   0.8949953854
H   -2.9389434124  -2.4770106544   0.3922217353
H   -4.1515391310   2.2001043251  -0.8768528438
H    3.3922423585  -2.8396590618  -2.7935260848
H    4.7414041428  -1.7207407379  -2.6374586218
H    4.8332644653  -3.3161885873  -1.9001292233
H   -5.2466419531  -1.8922199366  -0.1791059473
H   -5.8720972610   0.4009638551  -0.8130296402
H    2.6353351785   4.6778632708   0.8206115675
H    4.1348846353   3.8490327339   0.3669079092
H    2.9645168998   4.3003629506  -0.8852663911
H   -1.3873842014   2.6015844256  -0.4266460927
*