! 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
Cl   1.5888145022  -0.4475763547   2.8726787010
Cl  -7.1280648504  -2.1209459459  -2.7411832468
O    3.2304285019  -0.2403668413   0.4592524854
O    2.5761363423   0.9993612957  -1.2866765753
O   -3.0778867475  -0.4516794210   1.1446693810
N    4.1234258119   2.4272634103   0.6245869680
N    5.0480329786   2.0399481453   1.5058192574
N    6.0076006966   3.0815433755  -0.2284398986
C    2.3716984749   0.7935210334   0.0798773525
C    3.7987236923  -0.8527414586  -0.6957497583
C    2.7350507289   2.0967690471   0.8004021279
C    2.9917902386  -0.2395213319  -1.8303305632
C    0.9163414885   0.4337811945   0.3702329524
C    3.7067550600  -2.3568354908  -0.6079825378
C    0.4890673495  -0.1264669796   1.5732036045
C   -0.0650742664   0.7090390632  -0.5777633569
C   -0.8403744557  -0.4397749778   1.8023529050
C   -1.4033781187   0.4209103460  -0.3704534203
C   -1.7860224029  -0.1688051541   0.8253569194
C    4.7098650275   3.0398255200  -0.4080768134
C    6.1594046951   2.4543263111   0.9558930711
C   -3.9744508716  -0.8318916582   0.1859323409
C   -5.2648254760  -0.3359636995   0.2994092028
C   -3.6513525378  -1.7298228229  -0.8232728658
C   -6.2412985408  -0.7380703931  -0.5975836900
C   -4.6244407078  -2.1215623999  -1.7287558069
C   -5.9128392078  -1.6240629009  -1.6110428156
H    4.8500527515  -0.5513417018  -0.7703314020
H    2.5413699197   2.0175502413   1.8676623430
H    2.1194859262   2.9078538586   0.4109776444
H    3.5795112370  -0.0520039739  -2.7279843448
H    2.1307608355  -0.8639365054  -2.1008683192
H    4.2650923539  -2.7385031972   0.2469574863
H    4.1330092178  -2.8079706876  -1.5053597210
H    2.6710844203  -2.6882186469  -0.5189408652
H    0.2173053414   1.1710287428  -1.5137180345
H   -1.1470301997  -0.8852351310   2.7395999741
H   -2.1264363563   0.6659133979  -1.1371333013
H    4.1609598093   3.4418378824  -1.2446562212
H    7.1174006971   2.3069654407   1.4302527070
H   -5.5116678801   0.3574060956   1.0930464951
H   -2.6524996200  -2.1369970950  -0.9134609720
H   -7.2475937145  -0.3535333628  -0.5030464873
H   -4.3715700836  -2.8190704093  -2.5155767800
*