! 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   -4.6344215408   0.9328657700   2.4481050946
O   -1.1259339970   0.8373854191   1.7515716673
O   -1.6040736706  -0.9156955202  -0.2362556331
O   -2.0298486583   1.1106626056  -1.0868411594
O    0.0006940901  -0.8723474086   2.6722185464
O   -5.2879726811   3.0537651679   2.1489685099
O    3.0889719638   1.0410776678  -0.2404325801
O    5.7984469458   0.5182420368  -0.6063083865
O    7.8104573883  -0.9815784729   0.1802858305
O    4.7227428930  -0.0444773066  -2.5754746873
O    4.3025501286   2.1289825368  -2.9191526751
N    1.8861695102  -0.6653351848   0.6308034531
N    4.0171755058  -1.9466329709   1.3866404412
C   -3.6063052747   0.1259076770   0.4481336896
C   -3.4593532341   1.0732798542   1.6578963233
C   -2.2878436292   0.7281072301   2.5896684162
C   -4.8157757228   0.4959502845  -0.4230861887
C   -2.3430464135   0.1872702067  -0.3854726942
C   -2.1567759252   1.6722019214   3.7645679991
C   -4.9738497910  -0.4560409398  -1.5779106274
C    0.5949879537  -0.0725877602   0.4717728223
C   -0.2250593736  -0.8650417026  -0.5833759448
C   -0.1798442976  -0.0933196914   1.7784100982
C   -5.4665535772   1.9654813889   2.6295864075
C   -6.6331500084   1.5788371478   3.5041042635
C   -4.5982414731  -0.0956052744  -2.8688146885
C   -5.4745592876  -1.7393375242  -1.3630910822
C   -4.7203274522  -0.9948229261  -3.9205739014
C   -5.5959141263  -2.6402298155  -2.4102989632
C   -6.1598320058   1.2020000118   4.9076784551
C   -7.4490968892   0.4537359627   2.8693664737
C   -5.2172594706  -2.2701357631  -3.6945217039
C    3.0352094666  -0.0586952228   0.2811020266
C    4.2517326228  -0.8842733221   0.6125645177
C    5.5265899449  -0.5532889116   0.1806095283
C    6.6075016592  -1.3538868896   0.6042117938
C    5.0275462087  -2.6993559845   1.7663881354
C    6.3448926991  -2.4475117869   1.4144604368
C    5.9633419046   0.2392204381  -1.9693347412
C    2.6343038524   0.4956366080  -3.5210184076
C    3.9463267720   0.9826856505  -2.9603405556
C    1.5737554901   1.5827246897  -3.4602035642
C    2.8617393115   0.0116444250  -4.9573024721
C    8.9377173576  -1.7478675418   0.5774679320
H   -3.7333149260  -0.8931695110   0.8250510449
H   -3.3530478117   2.1034516303   1.3053997684
H   -2.3909950843  -0.3020650486   2.9431088358
H   -4.7167757662   1.5215710466  -0.7831778477
H   -5.7183440524   0.4621411314   0.1894585477
H   -3.0019848488   1.5709675593   4.4439705770
H   -2.0949591636   2.7122376686   3.4415003030
H   -1.2603363302   1.4370630894   4.3383659074
H    0.7207325147   0.9614937511   0.1500434729
H   -0.0702297950  -0.4520784768  -1.5806719559
H    0.1014448765  -1.9027884973  -0.5833631107
H   -7.2608594784   2.4690971470   3.5754015854
H   -4.2127317322   0.8987736042  -3.0581603814
H   -5.7797954284  -2.0379014668  -0.3661460623
H    1.9648892902  -1.5565686365   1.1043100040
H   -4.4275096147  -0.6954295268  -4.9188598624
H   -5.9900960434  -3.6312629431  -2.2246154215
H   -7.0239456636   1.0299327085   5.5501710340
H   -5.5691745270   1.9970000595   5.3654336051
H   -5.5642118752   0.2887604020   4.9059712000
H   -7.7921074918   0.7137902973   1.8666908091
H   -8.3357949450   0.2605839290   3.4739442511
H   -6.8837344928  -0.4764777727   2.8081513967
H   -5.3128764352  -2.9712738711  -4.5135973295
H    4.7938795615  -3.5537090665   2.3903205970
H    7.1250218562  -3.1027123209   1.7753207505
H    6.4465431232   1.1086974896  -2.4108528779
H    6.5726200294  -0.6490953652  -2.1398627645
H    2.3115068349  -0.3628691886  -2.9248410801
H    1.8383259602   2.4402792318  -4.0797790125
H    1.4187389501   1.9398439796  -2.4419916837
H    0.6217630111   1.1965352270  -3.8258586503
H    3.2216808069   0.8206077509  -5.5954879593
H    1.9232431877  -0.3499430083  -5.3781076944
H    3.5812024264  -0.8058426639  -5.0079801121
H    9.8035442353  -1.2697809303   0.1271676275
H    9.0613878928  -1.7496702419   1.6624539723
H    8.8748519782  -2.7762101934   0.2154305766
*