! 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    3.4290032338   2.0815125059   1.1536633850
O    1.2081256445   0.7259406146   1.1377666379
N    1.9565837997  -0.9740718314  -0.2479506882
N    2.3818003847  -1.9241945217   0.5890752401
N    1.2831695739  -2.8337827453  -1.1376376712
C    4.5395061156   0.9514946674  -0.6160107188
C    3.4981386727   0.8309556888   0.5193966907
C    2.0775043918   0.4286716743   0.0682586193
C    4.2021996190   2.0989272971  -1.5708897946
C    5.9004242822   1.2263911272   0.0335644417
C    4.6584206067  -0.3458289762  -1.4191055127
C   -0.1273487098   0.5714138259   0.8742741295
C    1.2892103008  -1.5316246107  -1.2654918004
C   -0.8162913512  -0.4648152900   1.4854405857
C   -0.7898507883   1.4439651226   0.0217708871
C    1.9632291861  -3.0200694845   0.0134066818
C   -2.8559236127   0.2298511487   0.3786491411
C   -2.1709604536  -0.6256157377   1.2418039549
C   -2.1420296686   1.2682815311  -0.2215374013
C   -4.2941411354   0.0399541197   0.1021101851
C   -4.8300535556  -1.2415422545  -0.0376313725
C   -5.1485649706   1.1353810311  -0.0345542188
C   -6.1783159704  -1.4219479836  -0.3075522825
C   -6.4967438727   0.9549718586  -0.3052401442
C   -7.0174804871  -0.3244533326  -0.4435955913
H    3.8485321991   0.0580118889   1.2181958121
H    1.7808035861   0.9725385084  -0.8348275234
H    3.2409639064   1.9618847456  -2.0718595635
H    4.1799563182   3.0654357803  -1.0674510654
H    4.9567607806   2.1608462481  -2.3581854362
H    5.9164876434   2.1650340057   0.5869273081
H    6.6782071389   1.2842511659  -0.7305726454
H    6.1822735373   0.4265062486   0.7229476706
H    3.7962869711  -0.5308564726  -2.0603032303
H    4.8008851049  -1.2190500193  -0.7795823126
H    5.5250080792  -0.2855926775  -2.0804946920
H    2.9202900683   1.9944571484   1.9659424259
H    0.8438823167  -0.9562214829  -2.0626182881
H   -0.2981868136  -1.1374577399   2.1572623287
H   -0.2587040243   2.2599876036  -0.4528797556
H    2.1555492457  -3.9939261711   0.4362984696
H   -2.6993075417  -1.4267391642   1.7431904223
H   -2.6401175765   1.9437301788  -0.9056644472
H   -4.1858585045  -2.1085599100   0.0421459822
H   -4.7635291175   2.1399245120   0.0906880525
H   -6.5717226914  -2.4240422473  -0.4203446459
H   -7.1431712737   1.8178170039  -0.4017213684
H   -8.0693166314  -0.4651701685  -0.6562376628
*