! 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    0.8404560879  -1.6052771701   0.7155256473
O   -2.3078175906  -0.6611189584   0.3058961840
O    0.3909891231  -0.5745316679  -1.2117378834
O   -0.5910875927   2.6153110165  -1.9938702507
N   -0.2530040545   1.7405727918   0.0817662536
N    1.5464198319   2.4337933612  -1.2569248821
N    3.4918228243   2.4837421617  -2.2822090892
C    0.5631008131   0.7507911137   0.7816986806
C    0.2232089016   0.6248667863   2.2644818529
C   -1.7041115600   1.6870679438   0.2797373266
C    0.5587634450  -0.5525883436  -0.0185734728
C    0.1465320650   2.2567347844  -1.1066063278
C    0.3576722058   1.9467327952   3.0045860507
C   -2.3649663952   0.5187494235  -0.3570275201
C    0.9440843868  -2.8802240446   0.0592800033
C    1.4085837973  -3.8926029648   1.0793205066
C   -3.0001750678   0.3468577366  -1.5401421668
C    0.4521724386  -4.1020635207   2.2549150395
C    2.4314820150   3.0222336173  -0.3805536004
C    2.2426285589   2.1437907158  -2.3896346031
C   -3.3505840092  -1.0350245010  -1.6117377313
C   -2.8976760372  -1.5951857919  -0.4674427250
C    3.6205185306   3.0422570542  -1.0371728712
C   -0.8764887218  -4.6424880820   1.8347994743
C   -2.0462207995  -4.0527130776   2.0522318285
H    1.6065922387   1.0756263898   0.7484127431
H   -0.7674557851   0.1938961997   2.4174125620
H    0.9264844369  -0.0869290137   2.6961852076
H   -2.1365341011   2.6022501919  -0.1175156700
H   -1.9037710617   1.7018037986   1.3509835386
H   -0.3347312440   2.7090797737   2.6453173703
H    0.1604625677   1.8056123120   4.0673903295
H    1.3678077623   2.3506072980   2.9129713040
H    1.6591363453  -2.8145383909  -0.7632097266
H   -0.0289145462  -3.1495000323  -0.3593798568
H    2.3944492666  -3.6068378521   1.4546171869
H    1.5484328777  -4.8373349863   0.5464117176
H   -3.1855891395   1.1088581718  -2.2795111219
H    0.3215934579  -3.1730624856   2.8144313116
H    0.9218106910  -4.8126513616   2.9422136033
H    2.1349754301   3.4006733762   0.5833785937
H    1.7799799239   1.6674192394  -3.2397004854
H   -3.8690160187  -1.5404159906  -2.4105221291
H   -2.9325984069  -2.5993013138  -0.0759361702
H    4.5599539725   3.4371834811  -0.6834563785
H   -0.8591716010  -5.5975620339   1.3144714322
H   -2.9767646075  -4.5087146326   1.7369639888
H   -2.1204503036  -3.0983724626   2.5618852049
*