! 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   -3.5543260190  -1.6613337691  -1.0299406605
O   -1.0485302840  -1.2268640661  -0.0734775844
N   -2.0641423829   0.8484314938  -0.3821059441
N   -2.3557367282   0.8365631759  -1.6876706295
N   -1.9594236630   2.9250421060  -0.9975477679
C   -4.6333361147  -0.5046702347   0.8575331847
C   -3.3663097608  -1.1785178953   0.2726797743
C   -2.0585506232  -0.3753900085   0.3898427442
C   -5.1687193458   0.6549346234   0.0144931328
C   -5.7183405809  -1.5864202265   0.9163477759
C   -4.3612354868  -0.0192624674   2.2827642063
C    0.2614706491  -0.8819877921   0.0332338810
C   -1.8281012934   2.1043851294   0.0139912727
C    1.1358828582  -1.5983156175  -0.7791464099
C    0.7654826343   0.0850474502   0.8934839191
C   -2.2819490310   2.1005464074  -2.0144288146
C    3.0213756251  -0.3660517968   0.1121058776
C    2.4928245571  -1.3458818400  -0.7323285648
C    2.1310871173   0.3346168057   0.9211946268
C    4.4705566767  -0.0855234252   0.1374777829
C    5.1201173204   0.2504399902   1.3270339422
C    5.2283055224  -0.1494729367  -1.0339560018
C    6.4815403201   0.5148602442   1.3438614005
C    6.5901452334   0.1106457622  -1.0166250356
C    7.2234574052   0.4449426886   0.1725687394
H   -3.1841205844  -2.0606949808   0.8988341455
H   -1.9019469798  -0.0892022486   1.4328845078
H   -5.3411523749   0.3688561218  -1.0242738784
H   -6.1324961691   0.9784159149   0.4134406269
H   -4.5248118349   1.5343623978   0.0234167345
H   -5.4036229250  -2.4420565857   1.5186706201
H   -5.9801053424  -1.9564592597  -0.0753321817
H   -6.6289297865  -1.1870500307   1.3668932558
H   -3.9168097356  -0.8016735895   2.9034671909
H   -5.2942153464   0.2811769462   2.7632637772
H   -3.7015366672   0.8503709636   2.3191324125
H   -3.4542885380  -0.9327903117  -1.6584238749
H   -1.5781371671   2.3686286992   1.0299250168
H    0.7457702475  -2.3628781998  -1.4391468874
H    0.1308835429   0.6515652261   1.5607618005
H   -2.4656670783   2.4417355537  -3.0210668999
H    3.1510645428  -1.9347416296  -1.3587258623
H    2.4946949396   1.1122532911   1.5809709189
H    4.5633144434   0.2870826171   2.2553858963
H    4.7481293354  -0.3855205105  -1.9755795717
H    6.9655508850   0.7687136499   2.2782656175
H    7.1559825919   0.0599269385  -1.9381104661
H    8.2862624793   0.6489704759   0.1861855160
*