! 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   2.0067106573   1.7029671662   2.6489881063
Cl  -6.5981161646  -1.7313576819  -1.2061279748
O    3.6074519478  -0.3195509224  -1.0578464356
O    4.1193933602   0.9714956691   0.6849529312
O   -2.1925678795   1.9572998189  -0.0598652097
N    1.9744728965  -1.9460041583   0.9682744165
N    1.8041332417  -2.7045460909  -0.1162583694
N   -0.0586162231  -2.6865952873   1.1271270293
C    3.1662591223   0.0757312918   0.2098727694
C    4.5488586801   0.6396514563  -1.5519516106
C    3.1514397460  -1.1399498607   1.1535861811
C    4.5531677180   1.6977501622  -0.4496828323
C    1.7698624828   0.6915829719   0.1153671473
C    5.8905352506  -0.0256416166  -1.7684483785
C    1.1671336828   1.3804339921   1.1654547984
C    0.9943717527   0.4633903291  -1.0188784450
C   -0.1537809893   1.7977974758   1.1070359265
C   -0.3211108853   0.8788090519  -1.1089230623
C   -0.8951458031   1.5322512076  -0.0303043479
C    0.8531883816  -1.9357552947   1.6944770483
C    0.5751824529  -3.1317754014   0.0233576531
C   -3.1766900764   1.0491026779  -0.3321584229
C   -4.3346643511   1.5406558483  -0.9189927199
C   -3.0703666977  -0.2980891192  -0.0076527429
C   -5.3924605613   0.6866851453  -1.1829720828
C   -4.1272725362  -1.1531697254  -0.2801988060
C   -5.2806117161  -0.6582364982  -0.8662715247
H    4.1761871013   1.0522633394  -2.4933341411
H    3.1644002904  -0.8061974337   2.1894143146
H    4.0407453525  -1.7467893882   0.9853687208
H    5.5405010102   2.1111078197  -0.2447358323
H    3.8705225162   2.5246996147  -0.6744437892
H    5.8044028369  -0.8768599504  -2.4453131288
H    6.5909552287   0.6806805561  -2.2166539918
H    6.3191903816  -0.3782917314  -0.8281525570
H    1.4243955898  -0.0679871632  -1.8551834067
H   -0.6085164739   2.3129455729   1.9427622027
H   -0.8904961209   0.6787709174  -2.0074200101
H    0.7532411844  -1.3836540060   2.6162028841
H    0.1184181762  -3.7956729746  -0.6941663770
H   -4.4123844770   2.5910684498  -1.1685714996
H   -2.1797538273  -0.7022038560   0.4576925702
H   -6.2924776443   1.0742205041  -1.6404824152
H   -4.0432590784  -2.2011545922  -0.0261781477
*