! 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   -0.9030115129  -2.7552915419  -0.5388719008
O    2.5666948689   2.2784127923   0.2642388168
O    0.5677457392   3.2534371364   0.5037742549
N   -0.9951997169  -0.4982844706  -0.2899969183
N    1.0409406045  -1.5849080203  -0.6012103799
N   -1.5235947494   1.5854822069   0.1390235421
N    0.7983903481   1.0105678234  -0.0243234690
C    3.0661832832  -2.6398730819   0.3137247401
C    1.9466762349  -2.7102014177  -0.7156651232
C   -2.3971712547  -0.4267725890  -0.2543499616
C    3.9981951851  -1.4445403942   0.1466819055
C   -2.7135323950   0.9029893492   0.0176070595
C   -0.4813452526   0.7617635100  -0.0478604414
C   -0.2751507687  -1.7153247946  -0.4853184000
C   -3.4066933816  -1.3591304195  -0.4423104148
C   -4.0149571451   1.3553385555   0.1190349915
C    5.1197393909  -1.4342545154   1.1740058150
C   -4.7183180713  -0.9095978389  -0.3427414996
C   -5.0225794581   0.4203313538  -0.0658977519
C    1.2374334007   2.2620115995   0.2644748633
C    3.2026818452   3.5145986647   0.5645773987
H    3.6491044306  -3.5617890097   0.2291086652
H    2.6312115524  -2.6393275251   1.3179884072
H    1.3811106535  -3.6312853606  -0.5885114974
H    2.3691855959  -2.7328722895  -1.7246183415
H    4.4241302059  -1.4578488392  -0.8613444265
H    3.4418232236  -0.5057895926   0.2303497167
H    1.4214273117  -0.6444706943  -0.5039002306
H   -3.2032637295  -2.3941926056  -0.6579653822
H   -4.2337786026   2.3930261287   0.3310729061
H    5.7812271559  -0.5787497767   1.0306114272
H    4.7259239342  -1.3766308333   2.1906337227
H    5.7302509877  -2.3369343987   1.1083730576
H   -5.5217754792  -1.6196011436  -0.4860225709
H   -6.0562193226   0.7310318050   0.0046272020
H    4.2708836800   3.3170570148   0.5242136690
H    2.9574165298   4.2862761172  -0.1661679865
H    2.9462879495   3.8718741739   1.5627026107
H   -1.4006179826   2.5693269035   0.3362109672
*