! 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    0.8780894127  -1.7336558404   0.6763369245
O   -2.4672868670  -0.0002015400  -1.5584541461
O    0.2927839212  -0.8730210891  -1.3006587291
O   -0.4270102018   3.7337350387  -0.8166151055
N   -0.2522473435   1.5835135276  -0.0992647020
N    1.5849025542   2.7233074138  -1.0366870862
N    3.4467302355   2.2127082522  -2.0957422774
C    0.5781600215   0.6014646711   0.5866715991
C    0.3124451464   0.5599801993   2.0954575704
C   -1.6948867463   1.5292772461   0.1559282375
C    0.5241582621  -0.7494469775  -0.1254134342
C    0.2233175530   2.7266125743  -0.6424780581
C    0.4873844840   1.9223014792   2.7480655388
C   -2.3112898884   0.2419110732  -0.2400068852
C    1.0322808903  -3.0556284838   0.1312266465
C   -0.2806793305  -3.8054123472   0.0606094329
C   -2.8101443985  -0.7932688149   0.4793417383
C   -0.9947998951  -3.9405941446   1.4075514772
C    2.4176331091   3.8129883018  -0.9101882717
C    2.2602731884   1.7943791339  -1.7781580486
C   -3.2958402658  -1.7433820152  -0.4683211489
C   -3.0500058116  -1.2075585947  -1.6856010948
C    3.5620914068   3.4661114231  -1.5509248522
C   -0.1927706119  -4.7040943517   2.4117274038
C    0.3306399777  -4.1892457534   3.5179646370
H    1.6218719719   0.9115029164   0.4842235101
H   -0.6761179465   0.1529857013   2.3165705518
H    1.0274273729  -0.1336365022   2.5364952669
H   -2.1653454166   2.3468083492  -0.3868536781
H   -1.9028108971   1.7044514613   1.2131155129
H    0.3865818835   1.8353437856   3.8300110644
H    1.4775155364   2.3364181107   2.5473250487
H   -0.2510257154   2.6545805714   2.4180289567
H    1.7268538838  -3.5475934746   0.8115637266
H    1.5051830011  -3.0047353976  -0.8507405532
H   -0.0538638214  -4.7980256052  -0.3404014820
H   -0.9482689141  -3.3280010834  -0.6593730506
H   -2.8395166156  -0.8682561330   1.5548245498
H   -1.9442544076  -4.4561008655   1.2354857890
H   -1.2463213578  -2.9533276757   1.8009842413
H    2.1327296768   4.7001793906  -0.3709605177
H    1.8150897843   0.8586087992  -2.0764185339
H   -3.7598524305  -2.6950406797  -0.2665112915
H   -3.2377635663  -1.5512637394  -2.6903787200
H    4.4641541257   4.0489706375  -1.6500900919
H   -0.0197910034  -5.7540856065   2.1874685057
H    0.9130503964  -4.7910863485   4.2044647705
H    0.1944336591  -3.1464137997   3.7828650158
*