! 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    0.1638060857  -1.9056873391   2.0006855666
O    4.1164322282   0.2284569145   0.4392468075
O    0.2072552730   0.4453251992   0.4744239758
O    1.8160139191   1.4312541316   1.6930502971
O   -4.0863598011  -3.3248231029   2.4312178075
O    1.4416854625   1.0117166743  -3.1629976075
O   -1.4353818398  -4.9152151345  -1.0374191769
O    4.2800657767   4.2970489321  -1.5028982415
N   -0.2620633570   1.7262428619   0.2468096982
N   -1.9329818843  -2.5987450383   2.2158022874
N    2.7931538047   0.5704194239  -1.3797238592
N   -0.5969628826  -3.3909857006   0.4402236439
N    4.2310360768   2.2336958200  -0.5260968397
C    2.0624579866  -0.8496989803   1.1167178286
C   -1.5073596337   1.7777074574  -0.0151100152
C   -2.4495990613   0.6396888993  -0.0950172098
C   -2.0275453740   3.1411720327  -0.2633915569
C    1.4413243182  -2.0208724954   1.5249978380
C    3.4139780553  -0.9032763040   0.7582866627
C    2.1310932574  -3.2231453995   1.5776849009
C    4.1056897944  -2.0961550004   0.7742630391
C    3.4587229483  -3.2502788677   1.1953107530
C    1.3685790044   0.4644365359   1.1466034676
C   -3.5747388025   0.6317987160   0.7258997411
C   -3.1839282887   3.3276565578  -1.0188085478
C   -2.2751402143  -0.3775451820  -1.0283299994
C   -1.3545891828   4.2601358386   0.2341947707
C   -4.5136871320  -0.3818432698   0.6124731541
C   -3.6562893885   4.6067313015  -1.2756389070
C   -3.2241721763  -1.3799116913  -1.1507105342
C   -1.8315333311   5.5336508965  -0.0205845475
C   -4.3442921916  -1.3838920093  -0.3318736717
C   -2.9835821217   5.7118017461  -0.7769673213
C   -0.8257955316  -2.6757095055   1.5136571260
C    3.6836564553   1.0414798971  -0.5416813864
C   -2.9293123761  -3.3632294020   1.7926971913
C    2.3525103042   1.4226785274  -2.2971026519
C   -1.5982746147  -4.1645323560   0.0412411456
C    3.7872832173   3.0722517814  -1.4539570303
C   -2.8154967467  -4.2165088297   0.7016237413
C    2.8141809121   2.7262138164  -2.3849594262
C   -4.2137165591  -2.4685278811   3.5609905231
C    1.0754804785  -0.3637902799  -3.1580432477
C   -0.1808779808  -4.8716989327  -1.7088437255
C    5.2609019874   4.6799476510  -0.5437215740
H    1.6448208351  -4.1222820978   1.9279825967
H    5.1462247122  -2.1187382058   0.4797040791
H    4.0038732160  -4.1832508180   1.2306889546
H   -3.7220862312   1.4227056261   1.4508145284
H   -3.7165335745   2.4769282688  -1.4228783986
H   -1.4192808983  -0.3689237840  -1.6885713241
H   -0.4614701280   4.1291175226   0.8297129897
H   -5.3851418147  -0.3814922507   1.2540867904
H   -4.5524224485   4.7362799705  -1.8675015671
H   -3.0905039595  -2.1574899529  -1.8913139381
H   -1.3059942510   6.3918178651   0.3771976221
H   -5.0851197855  -2.1662527313  -0.4311260864
H   -3.3559435677   6.7088668929  -0.9723242189
H   -3.6300456248  -4.8433598757   0.3692564194
H    2.4502382168   3.4221947169  -3.1262589571
H   -3.9789603660  -1.4325278597   3.3182643437
H   -3.5755525428  -2.7926318932   4.3840991388
H   -5.2542201692  -2.5389094146   3.8681956111
H    0.2699950472  -0.4590435418  -3.8811686255
H    0.7337287932  -0.6956437760  -2.1787679712
H    1.9075766317  -0.9967988834  -3.4669574032
H   -0.2711712308  -5.5575522887  -2.5471358637
H    0.6360283139  -5.1974779987  -1.0645947944
H    0.0437005305  -3.8732122371  -2.0849172989
H    4.8781632374   4.6125430437   0.4742269786
H    5.5009839714   5.7158152026  -0.7673140135
H    6.1651589666   4.0775430069  -0.6263906275
*