! 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   -3.5732338062  -1.2753640046  -1.4125706714
O   -1.0614982345  -1.1317513749  -0.3866296528
N   -2.0673993518   0.9644776212  -0.2274431778
N   -2.0309541247   1.9922298646   0.6273102272
N   -2.1035561324   2.7313154288  -1.4821476095
C   -4.6517718932  -0.6322609555   0.6331452609
C   -3.3657368887  -1.1704848690  -0.0280574197
C   -2.0679289748  -0.3992448771   0.2591187415
C   -4.4112419746  -0.3859340648   2.1235602917
C   -5.1873872828   0.6474203804  -0.0145241003
C   -5.7175455217  -1.7253655092   0.4879081549
C    0.2528343625  -0.8429127615  -0.1906205740
C   -2.1100122344   1.4207186339  -1.4852727924
C    1.1416884868  -1.5404004048  -1.0038164079
C    0.7400114777   0.0643723162   0.7415060579
C   -2.0597448740   3.0300363753  -0.1678131860
C    3.0169841575  -0.4175152533   0.0384055447
C    2.5013380302  -1.3296308124  -0.8858039720
C    2.1103682786   0.2647328177   0.8449726828
C    4.4701315960  -0.1797925733   0.1430955572
C    5.0758551392   0.0502727548   1.3798828309
C    5.2745074208  -0.1753818973  -0.9985149719
C    6.4406512048   0.2798411200   1.4713374036
C    6.6394487258   0.0511482782  -0.9069851738
C    7.2290153308   0.2810144249   0.3285820704
H   -3.1867041012  -2.1614174591   0.4158698873
H   -1.8979906448  -0.3408361722   1.3368045084
H   -5.3563980314  -0.1615633619   2.6218525385
H   -3.9852904017  -1.2614646839   2.6203252746
H   -3.7487856735   0.4615534494   2.3085136826
H   -6.1604713429   0.8892002127   0.4188924410
H   -5.3344217201   0.5384492663  -1.0891701156
H   -4.5507993895   1.5146971150   0.1577165649
H   -5.4017944206  -2.6612436340   0.9556996249
H   -5.9481002942  -1.9367214573  -0.5567600075
H   -6.6465171481  -1.4167663875   0.9711611376
H   -2.9408961285  -1.9014711072  -1.7792587583
H   -2.1367331659   0.7837290126  -2.3534798442
H    0.7612114281  -2.2546960781  -1.7232497961
H    0.0873933087   0.6373423330   1.3856732287
H   -2.0421336953   4.0395750535   0.2123636947
H    3.1713463719  -1.8993097930  -1.5174222016
H    2.4660611731   0.9957059411   1.5601824164
H    4.4807990166   0.0310950996   2.2847957397
H    4.8285536325  -0.3292909600  -1.9734695663
H    6.8905240882   0.4512123168   2.4409032162
H    7.2420756767   0.0568174346  -1.8062696420
H    8.2940660067   0.4597676533   0.3999942418
*