! 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   -0.4933899319  -2.5625906663   0.8424018785
O    2.4927003515   2.8089798229   0.1804260556
O    0.4496086951   3.5213608921  -0.3856246878
N   -0.7746137766  -0.3566032964   0.3798179110
N    1.3033088215  -1.1899186353   1.0314001450
N   -1.4568787832   1.6278344049  -0.2520298117
N    0.8658489646   1.3369576296   0.2623093827
C    3.2914826156  -2.3911960071   0.1951246312
C    2.2934041708  -2.2036990187   1.3307726672
C   -2.1561062438  -0.4506191087   0.1439564034
C    2.6721714487  -2.8923600932  -1.1023476358
C   -2.5705602794   0.8182633954  -0.2560663408
C   -0.3692567919   0.9408228371   0.1282759141
C    0.0312247523  -1.4686166198   0.7683044807
C   -3.0763852591  -1.4838801897   0.2424152319
C   -3.8824411358   1.1112223873  -0.5743843841
C    3.7050234525  -3.0804486747  -2.2035186004
C   -4.3987031035  -1.1951028610  -0.0753507289
C   -4.7998772984   0.0754907966  -0.4782181772
C    1.1902446575   2.6258901055  -0.0139773990
C    3.0075569590   4.1129347400  -0.0614724995
H    4.0529875003  -3.0983259207   0.5375889238
H    3.8147755802  -1.4462069071   0.0144858762
H    2.8218971065  -1.9041567610   2.2377742422
H    1.7872760415  -3.1415739090   1.5542868820
H    2.1544337762  -3.8382766214  -0.9173872438
H    1.9098546148  -2.1878083337  -1.4463270874
H    1.6142857861  -0.2304993140   0.8846914775
H   -2.7988280663  -2.4773100744   0.5508911186
H   -4.1753106453   2.1052855556  -0.8841653958
H    4.4696718122  -3.8049819260  -1.9161547944
H    3.2441404834  -3.4389167206  -3.1251399253
H    4.2129494717  -2.1419984903  -2.4355941055
H   -5.1325555694  -1.9868018004  -0.0058348438
H   -5.8381754180   0.2596180909  -0.7191067518
H    4.0733958513   4.0552350127   0.1443917172
H    2.8635678194   4.4214684003  -1.0977118899
H    2.5593401170   4.8559701508   0.5993662107
H   -1.4141448462   2.6076406991  -0.4960997985
*