! 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   -0.6445193486  -2.6710531955   0.6090573377
O    2.5241626817   2.6177252298   0.3361986016
O    0.5208453561   3.4333434057  -0.2334887562
N   -0.8619120259  -0.4259980318   0.3278334924
N    1.1699841989  -1.3676557692   0.9832236950
N   -1.4614207225   1.6116514371  -0.2132005437
N    0.8405955838   1.2079916013   0.3235558459
C    2.7647907848  -2.9365436160  -0.0928930827
C    2.1038639477  -2.4556298835   1.1939352736
C   -2.2409160688  -0.4579464770   0.0650546211
C    3.5882202812  -1.8619650963  -0.7921535845
C   -2.6029048799   0.8437422356  -0.2762541294
C   -0.4057797096   0.8674213700   0.1496934008
C   -0.0975478549  -1.5855365820   0.6464855926
C   -3.1993461933  -1.4597888872   0.1007676936
C   -3.8977125727   1.2002759473  -0.5989284183
C    4.2390698299  -2.3609325143  -2.0731720564
C   -4.5050225116  -1.1069000543  -0.2211616370
C   -4.8532876420   0.1954885159  -0.5677049535
C    1.2201176801   2.4943821529   0.1094661695
C    3.0926528018   3.9101668889   0.1644130860
H    1.9989659313  -3.3243936097  -0.7715209215
H    3.4090620925  -3.7840587451   0.1601481254
H    2.8626888899  -2.0933422806   1.8891008898
H    1.5906604547  -3.2800573101   1.6881415550
H    2.9558541727  -0.9999570581  -1.0243990513
H    4.3610647466  -1.4978948056  -0.1076425174
H    1.5211235121  -0.4156113806   0.9018448097
H   -2.9639042752  -2.4766607710   0.3649418162
H   -4.1489243677   2.2185744281  -0.8627056156
H    4.8296785718  -1.5772859893  -2.5499193766
H    4.9064206126  -3.2032207739  -1.8804850963
H    3.4910107396  -2.6927004513  -2.7958053554
H   -5.2682446120  -1.8731106612  -0.2004958629
H   -5.8801277145   0.4290635357  -0.8145484105
H    4.1506758767   3.8022844035   0.3891144158
H    2.9829423417   4.2699407088  -0.8595246847
H    2.6577918679   4.6398595291   0.8487866388
H   -1.3835215101   2.5999927737  -0.4086069666
*