! 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   -4.4227348336   0.8159729682   0.5227042845
O   -1.3251131665  -0.6379263436  -0.3831068446
N   -2.1488848154   1.5057913701  -0.7190911063
N   -2.2710974835   1.4381274857  -2.0451030558
N   -2.1356849914   3.5700207406  -1.3733395581
C   -3.8806800609  -1.5475009002   0.8939437651
C   -3.6430576052  -0.2629594520   0.0584945387
C   -2.2186235282   0.3096416400   0.0974518993
C   -3.2993992499  -2.7836182833   0.2015963070
C   -3.3046263320  -1.4207749594   2.3036337075
C   -5.3978031813  -1.7535868307   0.9940397586
C    0.0136921223  -0.4806232448  -0.2099374377
C   -2.0792979264   2.7812728857  -0.3298627476
C    0.8104863791  -1.4601390873  -0.7963222325
C    0.6105537419   0.5496385354   0.5054221703
C   -2.2524632785   2.6970737387  -2.3952943630
C    2.8078555714  -0.3859243456   0.0565454670
C    2.1838267704  -1.4108561486  -0.6597105986
C    1.9928318887   0.5862306019   0.6290376977
C    4.2759613313  -0.3404917440   0.2024635987
C    4.8648892670   0.1103310365   1.3856742267
C    5.1125603180  -0.7519242923  -0.8372833003
C    6.2441048212   0.1494472272   1.5242125011
C    6.4917018384  -0.7173003014  -0.6972208473
C    7.0642940348  -0.2658981086   0.4840811308
H   -3.8832776806  -0.4929479275  -0.9891517343
H   -1.9842188560   0.6218758436   1.1216625259
H   -2.2119129445  -2.8039409012   0.1970783449
H   -3.6341490420  -3.6856975299   0.7178285062
H   -3.6390626771  -2.8618992604  -0.8343585482
H   -2.2127784724  -1.3864411976   2.3082670907
H   -3.5910771524  -2.2832042019   2.9093454550
H   -3.6731530984  -0.5301140597   2.8161960957
H   -5.8878752348  -0.9874853706   1.5959567235
H   -5.6143607153  -2.7138949038   1.4655486206
H   -5.8734447484  -1.7684946408   0.0091224021
H   -5.3056708886   0.7461654031   0.1495348372
H   -1.9881697084   3.0810248266   0.7025850562
H    0.3477029369  -2.2676031901  -1.3497743506
H    0.0379944592   1.3375070724   0.9735927791
H   -2.3204486381   3.0016812170  -3.4281516084
H    2.7764141371  -2.2004632531  -1.1041624143
H    2.4337910105   1.4128288145   1.1718431719
H    4.2415829043   0.4147499182   2.2174639727
H    4.6852281240  -1.0854143357  -1.7749761121
H    6.6786710602   0.4973332919   2.4526083290
H    7.1207480589  -1.0370838387  -1.5180663707
H    8.1407011561  -0.2385143223   0.5933300619
*