! 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    1.0267812434  -1.5056969497   0.8265515281
O   -2.4787101705  -0.6580576131   0.2316635905
O    0.3912867541  -0.6220211239  -1.1265261846
O   -0.5554092511   2.5159833798  -2.1015190141
N   -0.3385144806   1.7252387063   0.0232309352
N    1.5363222169   2.3669411729  -1.2355895224
N    3.5395859244   2.3572430257  -2.1438749336
C    0.4508424719   0.7886031009   0.8185151325
C   -0.0204381996   0.6710500389   2.2671848983
C   -1.7981288326   1.6703898721   0.1334720738
C    0.5858896163  -0.5312059757   0.0583984119
C    0.1292044879   2.1959388572  -1.1586552437
C    0.0210832102   2.0023477116   3.0013894901
C   -2.4293131403   0.4823351342  -0.4978455935
C    1.3026883572  -2.7865141768   0.2317229200
C    0.0536858445  -3.6255968138   0.0648856722
C   -2.9842308717   0.2688775579  -1.7140554996
C   -0.7184684233  -3.8602300998   1.3656082183
C    2.3681616889   3.0106813355  -0.3462287982
C    2.2984948799   2.0088334065  -2.3046301248
C   -3.3977836050  -1.0968626718  -1.7349911418
C   -3.0614691558  -1.6068082807  -0.5289205894
C    3.5942320062   2.9931978471  -0.9309876980
C    0.0867071463  -4.6055095259   2.3813599313
C    0.5126614698  -4.1043886441   3.5345934960
H    1.4766207670   1.1624288476   0.8807471249
H   -1.0123865656   0.2220379318   2.3343780409
H    0.6534902175  -0.0225284268   2.7693646765
H   -2.2048790333   2.5710003585  -0.3205869913
H   -2.0646316240   1.7232391255   1.1884386522
H   -0.2614002874   1.8647983957   4.0452459910
H    1.0260743770   2.4284263335   2.9896621292
H   -0.6556831547   2.7463522203   2.5792082005
H    2.0002949113  -3.2582846019   0.9227667786
H    1.8146640111  -2.6544885441  -0.7227760114
H    0.3740799811  -4.5850028631  -0.3525743635
H   -0.6058851546  -3.1775697240  -0.6811174458
H   -3.0803556871   0.9939435025  -2.5055103513
H   -1.6169890505  -4.4367539279   1.1257692648
H   -1.0616717721  -2.9102599088   1.7821280706
H    2.0156330663   3.4485498402   0.5728165785
H    1.8867086760   1.4788873318  -3.1491506890
H   -3.8837876798  -1.6237479543  -2.5401642564
H   -3.1943382678  -2.5781638559  -0.0801092045
H    4.5116980804   3.4111236968  -0.5473318581
H    0.3489358548  -5.6291698581   2.1241764288
H    1.1004048561  -4.6944566837   4.2267844408
H    0.2831143433  -3.0884234825   3.8368424857
*