! 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   -0.8090740091  -2.7802480469  -0.3164348685
O    2.5954141304   2.3200408800   0.1693979980
O    0.5893193729   3.2859518016   0.3951366435
N   -0.9383227238  -0.5129677696  -0.2331481860
N    1.1081717312  -1.5834756750  -0.5341805256
N   -1.4929901306   1.5788483274   0.1124645412
N    0.8362184682   1.0270252846  -0.0479721310
C    2.9176334891  -2.7559460464   0.6698690226
C    2.0314286129  -2.6987750079  -0.5688032524
C   -2.3401826357  -0.4602870314  -0.1888644826
C    3.7700176347  -1.5113283873   0.9085339357
C   -2.6742766649   0.8748159474   0.0293601983
C   -0.4399325001   0.7626264030  -0.0488813717
C   -0.2007388296  -1.7284758121  -0.3589401792
C   -3.3351409736  -1.4150240430  -0.3354745812
C   -3.9823019201   1.3101787111   0.1206926360
C    4.7319129932  -1.1897207906  -0.2266770602
C   -4.6532078319  -0.9825345169  -0.2463536409
C   -4.9761113104   0.3524906890  -0.0198896879
C    1.2663066727   2.2925867251   0.1881517240
C    3.2213695204   3.5734879131   0.4138483820
H    3.5705500966  -3.6281365590   0.5680980163
H    2.2896478143  -2.9407245397   1.5459067494
H    1.4666640005  -3.6238853679  -0.6639168072
H    2.6384942869  -2.6136387108  -1.4725385945
H    3.1296077550  -0.6444511347   1.0991526447
H    4.3400336036  -1.6604937373   1.8290085817
H    1.4764991586  -0.6340037708  -0.4831802711
H   -3.1145699786  -2.4540993905  -0.5123190712
H   -4.2170787026   2.3519523234   0.2924294054
H    5.3820276351  -2.0382713213  -0.4514136100
H    4.2135316250  -0.9212995427  -1.1491531300
H    5.3728959162  -0.3457509024   0.0320544596
H   -5.4463652710  -1.7097361402  -0.3573490584
H   -6.0142026299   0.6493951606   0.0453105606
H    2.9787193381   3.9632191454   1.4033787991
H    4.2913464734   3.3878316729   0.3614264637
H    2.9544683303   4.3165102716  -0.3388058948
H   -1.3867681161   2.5721657720   0.2658579560
*