! 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    3.9408205131   0.3203304689   1.3865904538
O    1.3502132685   0.5369532059   0.5291410650
N    2.1724715263  -1.5949156770   0.0775220262
N    2.1069541908  -2.5125812395  -0.8909256876
N    2.1330308507  -3.4936983797   1.1190436693
C    3.9933998382   1.7177198526  -0.6509336960
C    3.6621883467   0.3583133999   0.0112148718
C    2.2503771903  -0.1814374319  -0.2548207505
C    3.1809879521   2.8892732121  -0.0945515000
C    5.4812659519   1.9907406272  -0.4027095899
C    3.7656400899   1.6179971118  -2.1606648308
C    0.0105925717   0.4208944543   0.3217210087
C    2.1909210323  -2.1931294923   1.2738468756
C   -0.7949391007   1.1529287870   1.1889908277
C   -0.5745959085  -0.3535258413  -0.6722754700
C    2.0867004881  -3.6345304498  -0.2205518011
C   -2.7837772308   0.3291927657   0.0776482282
C   -2.1698850538   1.1047607804   1.0646215541
C   -1.9581131917  -0.3890045330  -0.7826154939
C   -4.2539117283   0.2618764922  -0.0387414018
C   -4.8738278704   0.1815554098  -1.2873810681
C   -5.0607029000   0.2675563967   1.1010056957
C   -6.2546218611   0.1054291519  -1.3923358632
C   -6.4415121439   0.1949316646   0.9961308336
C   -7.0451712927   0.1119600540  -0.2511937737
H    4.3353084237  -0.3741353960  -0.4479626690
H    2.0193355853  -0.1230172053  -1.3215976548
H    2.1221486446   2.8302700285  -0.3451692344
H    3.2647822644   2.9850646037   0.9910648864
H    3.5573712858   3.8245738319  -0.5147293788
H    5.7898337057   2.9024182596  -0.9185572332
H    6.1089677766   1.1771369433  -0.7754572636
H    5.7057641663   2.1242887278   0.6562789993
H    2.7088526860   1.5512961643  -2.4272216793
H    4.2750661391   0.7533343113  -2.5934664500
H    4.1563910610   2.5066071943  -2.6598436955
H    3.4109243772   0.9857517060   1.8406918719
H    2.2336787697  -1.6616674134   2.2101123078
H   -0.3390532559   1.7650633925   1.9570863055
H    0.0067340833  -0.9518015154  -1.3604803055
H    2.0323616478  -4.5917360837  -0.7153210722
H   -2.7718637989   1.6978980350   1.7416085984
H   -2.3911524105  -1.0204346150  -1.5481220510
H   -4.2754876217   0.1973552630  -2.1901083267
H   -4.6070284810   0.3065638963   2.0837062530
H   -6.7140227546   0.0481207331  -2.3708260361
H   -7.0465710675   0.1935607766   1.8937735415
H   -8.1227723552   0.0527943421  -0.3331155098
*