! 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   -0.1281861172  -2.5874312993   1.5173247016
O    3.9020727252  -0.5091351914  -0.1615887436
O   -0.0317979512  -0.1435790464   0.2642439059
O    1.3724380717  -0.4239633138  -1.4655948289
O   -0.5081417901  -3.5873933005  -2.9196728270
O    1.9583680222   3.1675667495   1.7141596677
O   -4.2155661253  -2.4245650110  -0.3814012570
O    4.3784165581   3.4616265931  -2.2391705449
N   -0.9991068996   0.2525228361  -0.6393923144
N   -0.2710558029  -3.1215912681  -0.6952579962
N    2.9231699955   1.3007791989   0.8200636574
N   -2.1558214245  -2.5426167756   0.6013367186
N    4.1601677690   1.4473071548  -1.1852303258
C    1.8368056935  -1.4754922425   0.6232354185
C   -1.8906372356   0.9908972970  -0.1072896880
C   -1.9161434652   1.4600814829   1.2980818112
C   -2.9854429498   1.3958218674  -1.0128903681
C    1.2292321599  -2.4281325438   1.4465120698
C    3.2275046672  -1.3588836942   0.6728351719
C    1.9822885201  -3.2295024399   2.2873384194
C    3.9877363572  -2.1379188717   1.5244707866
C    3.3573197871  -3.0749366097   2.3269372965
C    1.0630599527  -0.6432323217  -0.3307210568
C   -1.9091375200   2.8324532062   1.5397642905
C   -2.7939436218   1.4267494672  -2.3959888774
C   -1.9791958194   0.5730545299   2.3697471298
C   -4.2405280589   1.7082959377  -0.4932912579
C   -1.9597120738   3.3129211576   2.8389676462
C   -3.8390772671   1.7645661292  -3.2372448087
C   -2.0434386707   1.0596527417   3.6674920769
C   -5.2883568953   2.0370560010  -1.3410013995
C   -2.0317065382   2.4270380480   3.9051095354
C   -5.0905431837   2.0674707734  -2.7131076291
C   -0.8753487829  -2.7640384905   0.4109541681
C    3.6380231850   0.8102723158  -0.1634420385
C   -1.0495282357  -3.2420100584  -1.7661471432
C    2.6728913001   2.6042500154   0.7577987481
C   -2.9194522404  -2.6632394942  -0.4779434947
C    3.9009909580   2.7477245447  -1.2346300662
C   -2.4173797720  -3.0214923639  -1.7219478298
C    3.1390340798   3.4039474020  -0.2754262990
C    0.8971553240  -3.8170185546  -2.9795336021
C    1.5140009864   2.3606421572   2.8017766813
C   -4.7467407447  -1.9982623076   0.8672525130
C    5.1299645988   2.8004256724  -3.2527734188
H    1.4881885450  -3.9657824526   2.9070233462
H    5.0621082391  -2.0149617433   1.5502741434
H    3.9456739161  -3.6945855323   2.9897554053
H   -1.8623283500   3.5282441302   0.7113647792
H   -1.8213884280   1.1945309087  -2.8089442067
H   -2.0015915645  -0.4946810075   2.1958900696
H   -4.4104439022   1.6880552469   0.5754211173
H   -1.9465029196   4.3801246898   3.0176928479
H   -3.6772911878   1.7951433589  -4.3068698251
H   -2.1051038282   0.3652550424   4.4953611458
H   -6.2599536713   2.2703550055  -0.9257628045
H   -2.0807398704   2.8019686662   4.9193495472
H   -5.9063177722   2.3302593922  -3.3740517119
H   -3.0455755525  -3.1047135727  -2.5967350658
H    2.9274312854   4.4619487941  -0.3294762444
H    1.4646278774  -2.9284592455  -2.7041722958
H    1.1076784250  -4.0705958395  -4.0154845214
H    1.1979651791  -4.6474925703  -2.3401969485
H    2.3532562183   1.9210613508   3.3422735115
H    0.8460589418   1.5665405778   2.4703848356
H    0.9775303647   3.0331976985   3.4645842515
H   -4.6385744725  -2.7636095324   1.6364769958
H   -5.8035819295  -1.8153651112   0.6906348115
H   -4.2799086129  -1.0769302886   1.2168833613
H    5.3886109036   3.5703251464  -3.9753888428
H    4.5455213872   2.0252769308  -3.7488842424
H    6.0446182290   2.3592951799  -2.8560960275
*