! 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    3.9999535856   0.1387138216   1.2664656026
O    1.3398864718   0.4283636204   0.6183987976
N    2.2366099177  -1.6142957659  -0.0346150339
N    2.3116083657  -2.4642919751  -1.0614332179
N    2.3243449020  -3.5740549268   0.8813301193
C    3.8200673229   1.8773933300  -0.4626460083
C    3.6300886568   0.3936819124  -0.0649724220
C    2.2271002186  -0.1776791409  -0.2648385336
C    5.3303566652   2.1431276149  -0.4782366265
C    3.2753425047   2.1142062663  -1.8719174239
C    3.1688218221   2.8564085481   0.5143774471
C   -0.0002088651   0.3286202354   0.4050864371
C    2.2506506630  -2.2865578688   1.1203877472
C   -0.8009771571   1.0710006336   1.2684063778
C   -0.5916086696  -0.4412226508  -0.5895113266
C    2.3636617652  -3.6268354890  -0.4647259022
C   -2.7934864539   0.2908530167   0.1334491136
C   -2.1752919420   1.0504782082   1.1298371428
C   -1.9745883491  -0.4499067211  -0.7134369107
C   -4.2618791533   0.2769679070  -0.0172490109
C   -4.9393132938  -0.9002831998  -0.3407859812
C   -5.0079220603   1.4442842373   0.1562049870
C   -6.3184248192  -0.9092251182  -0.4878293138
C   -6.3871009818   1.4350641863   0.0106397104
C   -7.0488249031   0.2583033749  -0.3126215612
H    4.2521097100  -0.1911088735  -0.7585540256
H    1.9291935910  -0.0480374942  -1.3089535024
H    5.7819148342   2.0299938291   0.5094686257
H    5.8519697536   1.4708922961  -1.1641413810
H    5.5350599674   3.1646906389  -0.8038632341
H    3.5636724138   3.1056116701  -2.2263681720
H    2.1851660994   2.0721973305  -1.9148459557
H    3.6665712653   1.3898189058  -2.5909861854
H    2.0810400120   2.8279633276   0.4826084834
H    3.4687495099   3.8766559730   0.2651840253
H    3.4805904583   2.6714845249   1.5426235490
H    4.9384869815  -0.0635662565   1.2980357469
H    2.1928483239  -1.8173823041   2.0886287162
H   -0.3418424397   1.6607356678   2.0518645338
H   -0.0150614464  -1.0406864800  -1.2808842170
H    2.4261695401  -4.5494660900  -1.0206189258
H   -2.7750684360   1.6247134131   1.8248058231
H   -2.4117293536  -1.0407408913  -1.5084985988
H   -4.3882673529  -1.8252539926  -0.4595800133
H   -4.5064676048   2.3764372505   0.3860749038
H   -6.8242770561  -1.8343997050  -0.7326547001
H   -6.9448603999   2.3533784940   0.1423564631
H   -8.1250695706   0.2511704061  -0.4269172175
*