! 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    3.4791969281   1.2872501987  -0.9506929901
O    0.4671639096   1.6263786755  -0.2851498965
O    2.9037970852   0.4658821705   1.0421076643
N    0.6146532618  -0.6097921042  -0.3190250075
C    1.9243917102  -0.4758063234  -0.9567623495
C   -0.0295666797  -1.8808054573  -0.2442572364
C   -0.6967344216  -2.3527681457  -1.3842924987
C    0.0138696126  -2.6248982106   0.9354161112
C   -0.0443988472   0.5457583459  -0.0426003844
C   -1.4094615365   0.4271764480   0.6099537160
C    2.6716786602  -1.8014133321  -1.0427599294
C    2.7874752268   0.4897751752  -0.1569238798
C   -1.3195921291  -3.5924051628  -1.3248735025
C   -0.6242179984  -3.8654234369   0.9552242532
C   -2.1177907474   1.7476894810   0.6777438945
C   -0.7442915438  -1.5442611302  -2.6464158297
C    0.6918544759  -2.1360854530   2.1797651505
C   -1.2821414509  -4.3470673954  -0.1609417760
C   -3.1449955294   2.0437120530  -0.2114303307
C   -1.7500661978   2.7065795816   1.6188731281
C   -3.7912972642   3.2730164097  -0.1680874751
C   -2.3921630535   3.9345275183   1.6655854731
C   -3.4138518004   4.2234101543   0.7688036573
C    4.3779789645   2.2084620430  -0.3344255012
H    1.8058818024  -0.0747202477  -1.9675412832
H   -1.2624593886   0.0188340787   1.6154449455
H   -2.0223574663  -0.3075278902   0.0842612817
H    2.1476730759  -2.5197812057  -1.6716469218
H    3.6492766094  -1.6334260701  -1.4960929341
H    2.8264860926  -2.2486300934  -0.0610989290
H   -1.8402420948  -3.9708074089  -2.1960602681
H   -0.6000494432  -4.4575348149   1.8624009098
H    0.2312305883  -1.4917964690  -3.1355144281
H   -1.4347159592  -1.9884639104  -3.3624183135
H   -1.0713674409  -0.5168086220  -2.4758467878
H    1.3422944259  -1.2835895580   2.0047623768
H   -0.0463147557  -1.8399625203   2.9289534641
H    1.2916464239  -2.9289757281   2.6283953497
H   -1.7699821239  -5.3128388902  -0.1271954029
H   -3.4480825258   1.3069068496  -0.9464710976
H   -0.9569811381   2.4917071604   2.3251387842
H   -4.5896267316   3.4858324869  -0.8675777308
H   -2.0937673732   4.6697595717   2.4021509306
H   -3.9132186579   5.1832027059   0.8036338390
H    4.8229731126   2.7797076082  -1.1448340322
H    5.1659587312   1.6951664820   0.2172103318
H    3.8514964627   2.8889026275   0.3351540847
*