! 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   -0.9027376835  -2.7707809598  -0.5288463433
O    2.5705738911   2.2374379347   0.3106625906
O    0.5802088313   3.2457921100   0.4879824706
N   -1.0062545772  -0.5113331768  -0.2543906581
N    1.0350847579  -1.6073219790  -0.4931637913
N   -1.5299636344   1.5817504322   0.1310754582
N    0.7914486497   0.9866476648   0.0281209658
C    3.3617721740  -2.3137236995  -0.4807613743
C    1.9128180189  -2.7550016544  -0.6123114552
C   -2.4074365197  -0.4324281085  -0.2456436530
C    3.7138632996  -1.7105786500   0.8754390417
C   -2.7215113245   0.9032101074  -0.0009542353
C   -0.4891479903   0.7488206063  -0.0200678872
C   -0.2837919959  -1.7279997118  -0.4358024501
C   -3.4169670355  -1.3649903086  -0.4307679806
C   -4.0224897335   1.3618331919   0.0728021717
C    5.1673766746  -1.2710907083   0.9536592900
C   -4.7282440141  -0.9090011323  -0.3581685803
C   -5.0308859544   0.4270345310  -0.1104221816
C    1.2414328877   2.2397025679   0.2912116265
C    3.2194237149   3.4752426454   0.5738239960
H    3.5971318213  -1.6008090254  -1.2782948184
H    3.9909702818  -3.1888203393  -0.6623723417
H    1.6732473864  -3.4906068713   0.1601603557
H    1.7620623207  -3.2445495287  -1.5777161750
H    3.0760774967  -0.8479320267   1.0887902206
H    3.5047542081  -2.4438872187   1.6600584887
H    1.4248480329  -0.6724689186  -0.3761483443
H   -3.2127791392  -2.4046240680  -0.6232212025
H   -4.2406416045   2.4037351527   0.2642192300
H    5.3852967681  -0.4954713046   0.2166314017
H    5.4067647798  -0.8635073317   1.9368294607
H    5.8497793436  -2.1029172568   0.7677667003
H   -5.5325307671  -1.6185269530  -0.4992918018
H   -6.0642466851   0.7427156469  -0.0605514479
H    2.9590213403   3.8708646230   1.5563808366
H    4.2855804270   3.2634002109   0.5507474805
H    2.9912750288   4.2240452597  -0.1858061172
H   -1.4075053592   2.5681378819   0.3149586404
*