! 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   -4.5830763522   0.5671752925  -0.0480010612
O   -1.2816252288  -0.6619191490  -0.5704335849
N   -2.1670964181   1.4707403899  -0.7820006081
N   -2.1070221247   2.6540765710  -0.1687401379
N   -2.1919370646   2.9242641737  -2.3880635758
C   -3.8820310934  -1.4483421521   1.0215145869
C   -3.5983503123  -0.4316182740  -0.1077685201
C   -2.2030072682   0.2305999229  -0.0271725878
C   -2.7945428669  -2.5215145055   1.1112795027
C   -4.0065635311  -0.7518803988   2.3790235083
C   -5.2082080444  -2.1429211056   0.6953456141
C    0.0474608545  -0.5184451882  -0.3198796784
C   -2.2210210768   1.6444059164  -2.1073024148
C    0.6165274602   0.5438261897   0.3715414087
C    0.8605290706  -1.5352386907  -0.8121151684
C   -2.1239780223   3.4961490651  -1.1690847641
C    2.8244669884  -0.4282155377   0.0730409600
C    1.9916161986   0.5748525642   0.5607379875
C    2.2271253754  -1.4858488517  -0.6174246614
C    4.2862646567  -0.3698007364   0.2684281117
C    4.8323417043   0.1218072123   1.4558147972
C    5.1589572658  -0.7975910552  -0.7341411599
C    6.2061423418   0.1886060644   1.6326902932
C    6.5328307625  -0.7337583948  -0.5561637287
C    7.0630260822  -0.2385199366   0.6273435773
H   -3.6404111933  -0.9703173116  -1.0657725766
H   -1.9631095951   0.5089056724   1.0035082696
H   -1.8400621617  -2.1380593130   1.4736555031
H   -3.1088825557  -3.2916544585   1.8187303578
H   -2.6188315186  -3.0153442925   0.1538020466
H   -4.2020525191  -1.4922815223   3.1574194677
H   -4.8257125365  -0.0333838319   2.4036841274
H   -3.0934618301  -0.2280044608   2.6705503037
H   -5.1617635233  -2.6632698959  -0.2646375678
H   -6.0425469846  -1.4426609777   0.6557517705
H   -5.4422013103  -2.8892050805   1.4571877624
H   -4.7558558824   0.9063942353  -0.9305540204
H   -2.2702189692   0.8327845970  -2.8166281108
H    0.0292117957   1.3665104570   0.7561713678
H    0.4154118623  -2.3695621088  -1.3397234952
H   -2.0787833669   4.5631077302  -1.0158769619
H    2.4148693997   1.4246395743   1.0814779588
H    2.8332201219  -2.3003885042  -0.9935580802
H    4.1793620294   0.4386574196   2.2597829795
H    4.7644357783  -1.1640387029  -1.6739772178
H    6.6077921877   0.5690792896   2.5631523360
H    7.1907021880  -1.0634095861  -1.3500826536
H    8.1352409667  -0.1856584912   0.7650119502
*