! 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   -0.0372114558  -2.2709705842   1.5127999048
O    3.9178656598   0.3516630840   1.3452346934
O    0.0745749166   0.3347388549   0.5291543227
O    1.2836265086   1.1263799446   2.2492796029
O   -4.1774312202  -3.9072439287   0.8736917875
O    4.0820228001   4.7915843249   0.5782646391
O   -0.8029239428  -4.8571540349  -2.1747381572
O    1.9657563461   1.9669599641  -2.4434444808
N   -0.4717677354   1.6022813851   0.4521396865
N   -2.0780789006  -3.0738985729   1.1997238303
N    4.0296087155   2.5420882210   0.9667675390
N   -0.3718001290  -3.5372931792  -0.3624006482
N    2.9603274906   1.1120601545  -0.5754715101
C    1.8828568054  -0.9542522005   1.2886077022
C   -1.6337102108   1.6262006542  -0.0697376653
C   -2.4125006529   0.4720982231  -0.5714885298
C   -2.2352877719   2.9756342231  -0.1626094896
C    1.3113925555  -2.2202067195   1.2968067792
C    3.2768029825  -0.8525700477   1.2320838008
C    2.0927039720  -3.3650230183   1.2366190630
C    4.0658408640  -1.9807483181   1.1363559204
C    3.4657553159  -3.2323806412   1.1476754465
C    1.0634304064   0.2775312456   1.4338508563
C   -3.6914435713   0.2508788796  -0.0648302796
C   -3.1938047063   3.2542383295  -1.1360002650
C   -1.9283159722  -0.3487352541  -1.5861716278
C   -1.8331102055   3.9939415663   0.7053552991
C   -4.4748077901  -0.7762930814  -0.5678451266
C   -3.7367772128   4.5266675425  -1.2430578336
C   -2.7213255871  -1.3622371144  -2.1001335161
C   -2.3813806381   5.2602124370   0.5988424858
C   -3.9945815105  -1.5784319519  -1.5928222026
C   -3.3345239385   5.5313960660  -0.3759706044
C   -0.8531407448  -3.0007369511   0.7314681855
C    3.6124440162   1.3772794862   0.5299792508
C   -2.9193607613  -3.8031450644   0.4816244446
C    3.7078899344   3.5805005090   0.2059889864
C   -1.2222780173  -4.2804565775  -1.0591595646
C    2.6384384820   2.1622344720  -1.3223837293
C   -2.5386103992  -4.4761693950  -0.6731581844
C    2.9840181263   3.4583449346  -0.9745535642
C   -4.5774750163  -3.2387057770   2.0650954123
C    4.7952515931   4.9425371471   1.8020838355
C    0.5546410622  -4.6747787935  -2.5635344653
C    1.7380273280   0.6292839586  -2.8734985156
H    1.6411807670  -4.3456817863   1.2760789346
H    5.1413720920  -1.8815346186   1.0767185576
H    4.0829477181  -4.1189194834   1.0962356360
H   -4.0805292546   0.8864816769   0.7208746667
H   -3.5137597741   2.4832992596  -1.8245799137
H   -0.9472335568  -0.1773254822  -2.0063188035
H   -1.0970794429   3.7883037233   1.4710542725
H   -5.4664834694  -0.9414728255  -0.1671398350
H   -4.4763814630   4.7301694416  -2.0063204617
H   -2.3433481190  -1.9827163904  -2.9021565079
H   -2.0674467148   6.0385347456   1.2821150685
H   -4.6115616103  -2.3701792312  -1.9968934792
H   -3.7630952170   6.5220619705  -0.4554095885
H   -3.2284098876  -5.0777933101  -1.2470191878
H    2.7150411140   4.3126734223  -1.5785096969
H   -5.6496891814  -3.3989223125   2.1473423102
H   -4.3754531851  -2.1687062836   2.0218404755
H   -4.0849941063  -3.6563645410   2.9442510369
H    5.7477283936   4.4123704026   1.7840639986
H    4.2103747260   4.5981708026   2.6554357399
H    4.9815224322   6.0088098168   1.9032645991
H    0.6746371619  -5.2380878826  -3.4856282488
H    1.2465301637  -5.0607768247  -1.8142889429
H    0.7858164690  -3.6256917927  -2.7506331847
H    2.6710837944   0.1389332787  -3.1557397214
H    1.0965925420   0.7039109478  -3.7478548836
H    1.2501917841   0.0286402266  -2.1068279320
*