! 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   -4.4010129358   0.8011846391   0.6018889980
O   -1.3177214049  -0.6038104169  -0.4221121695
N   -2.1840427908   1.5272058290  -0.7314241747
N   -2.3471233717   1.4574337894  -2.0529296482
N   -2.2271967778   3.5912576663  -1.3851398046
C   -3.8148656988  -1.5612419040   0.9181009306
C   -3.6278589041  -0.2621255202   0.0922891155
C   -2.2103512036   0.3296243760   0.0857791613
C   -3.2611950457  -2.7815862122   0.1766577618
C   -3.1688351947  -1.4516421840   2.2987485907
C   -5.3230807879  -1.7832792592   1.0896183158
C    0.0214524489  -0.4550310816  -0.2449430315
C   -2.1238644300   2.8039961672  -0.3441961696
C    0.8112603195  -1.4597889120  -0.7975420295
C    0.6247415576   0.5906157616   0.4419282371
C   -2.3599601204   2.7162910511  -2.4034666324
C    2.8141051615  -0.3849589783   0.0413071305
C    2.1839636570  -1.4222650890  -0.6515634642
C    2.0062686653   0.6143720740   0.5760069625
C    4.2805642193  -0.3551923447   0.2056597723
C    4.8588401435   0.1227298885   1.3834796934
C    5.1260077442  -0.8099196173  -0.8085537188
C    6.2362114807   0.1476666993   1.5410235754
C    6.5033948528  -0.7895253150  -0.6492755461
C    7.0652600606  -0.3097134800   0.5258481296
H   -3.9057378464  -0.4806460195  -0.9485236576
H   -1.9484875360   0.6442151169   1.1026895562
H   -3.6668486547  -2.8535746691  -0.8358200793
H   -2.1761343043  -2.7849742359   0.0994981310
H   -3.5483074358  -3.6938989626   0.7034127572
H   -2.0780468914  -1.4197214825   2.2476531821
H   -3.4273342188  -2.3195537752   2.9087730741
H   -3.5083375697  -0.5654650270   2.8385469033
H   -5.8440117197  -1.7990277726   0.1282059455
H   -5.7926625037  -1.0258063838   1.7177893049
H   -5.5070463611  -2.7481891144   1.5655387819
H   -5.3004336412   0.7202269095   0.2708033508
H   -2.0065455969   3.1061574470   0.6849794891
H    0.3431383468  -2.2779318985  -1.3305460581
H    0.0578299310   1.4007764247   0.8780616374
H   -2.4660278328   3.0193591470  -3.4335973067
H    2.7706531763  -2.2318362771  -1.0671714245
H    2.4529839884   1.4514384363   1.0975987382
H    4.2277633965   0.4599556141   2.1965456848
H    4.7075125027  -1.1671616349  -1.7414447710
H    6.6621757694   0.5176536231   2.4647992778
H    7.1396548928  -1.1428214424  -1.4505751127
H    8.1402653826  -0.2928296052   0.6496400027
*