! 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   -4.5724348117   0.5479247764  -0.2299972699
O   -1.2584435959  -0.5522106706  -0.7190124856
N   -2.1451065142   1.5671775399  -0.3842291411
N   -2.2524814471   2.5404851265   0.5212448633
N   -2.2051368178   3.3915010504  -1.5469641462
C   -3.9217663218  -1.6418712812   0.6640034821
C   -3.5817777161  -0.4443569705  -0.2560926798
C   -2.1876033125   0.1759728266   0.0199760406
C   -2.7976397147  -2.6800822745   0.6667553760
C   -4.1752248317  -1.1829080290   2.1030616103
C   -5.1909992253  -2.3043208904   0.1219366998
C    0.0694134952  -0.4601678178  -0.4357840707
C   -2.1299838216   2.0843123425  -1.6151457038
C    0.6269299858   0.4174291420   0.4856768035
C    0.8924252629  -1.3242173006  -1.1521379051
C   -2.2798446823   3.6173501441  -0.2206907633
C    2.8456804523  -0.4262859513  -0.0370285179
C    2.0025721614   0.4223409474   0.6745953669
C    2.2591042313  -1.3027707134  -0.9536205098
C    4.3083893198  -0.3911201221   0.1580128803
C    5.1759459180  -0.5462177073  -0.9250113021
C    4.8601479213  -0.1937999043   1.4253766255
C    6.5506214577  -0.5041056398  -0.7470029157
C    6.2348123560  -0.1489117505   1.6031031128
C    7.0865529402  -0.3036958368   0.5177990493
H   -3.5586732296  -0.8050427450  -1.2905961555
H   -1.9562349774   0.1747068138   1.0905207318
H   -1.8898580272  -2.3266531141   1.1587468180
H   -3.1237897999  -3.5663305500   1.2148090185
H   -2.5311865911  -3.0030160698  -0.3410193600
H   -4.3622455585  -2.0481795968   2.7412437052
H   -5.0536473966  -0.5401920442   2.1970983342
H   -3.3247388879  -0.6527375018   2.5378710282
H   -6.0359214442  -1.6152644545   0.0934887590
H   -5.4793081375  -3.1500072188   0.7497980563
H   -5.0390392246  -2.6864037217  -0.8904805453
H   -4.7195817743   0.8462800981   0.6745929951
H   -2.0545199778   1.4914429801  -2.5129923637
H    0.0303287323   1.1199828432   1.0515714226
H    0.4549491069  -2.0167285560  -1.8602344306
H   -2.3524998013   4.6039830839   0.2097499118
H    2.4177842532   1.1335427125   1.3773976510
H    2.8751794865  -1.9975288841  -1.5106611858
H    4.7756633154  -0.6785062560  -1.9227054187
H    4.2119210639  -0.0936182984   2.2873054501
H    7.2043804515  -0.6184560190  -1.6021824274
H    6.6410543518   0.0004049448   2.5953044390
H    8.1593556387  -0.2683642736   0.6565715711
*