! 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  -5.3598633050  -0.8724678670   0.0847684822
O    3.1077014843   1.5941509931   0.5846516923
O    2.3015034882  -2.0248114854  -1.8328941600
N    2.5875097512  -0.4384360272  -0.2357836837
N    0.6134938660  -1.7099117236  -0.3505322898
N   -0.9179942572  -2.6483780242   0.9209889728
C    2.0581930581   0.6585025316   0.6383419159
C    4.0078852218  -0.1861395473  -0.5768818049
C    4.3142789633   0.8812461648   0.4689680171
C    0.8181274747   1.3217849408   0.0467175067
C    1.8508564858   0.2085113802   2.0841644963
C    4.8920133588  -1.4066696883  -0.3732444372
C    4.1678234290   0.3952347070  -1.9806514717
C    0.3624614372   2.5700462145   0.7937764941
C    1.9044292348  -1.3960907629  -0.8747805519
C   -0.8995915267   3.1746189948   0.1697712389
C   -2.0503802852   2.2067700233   0.1366040289
C   -0.5559272321  -1.6929795197  -1.0734854893
C    0.3368322944  -2.3175007110   0.8356418474
C   -2.6599627614   1.7894931525   1.3184654378
C   -2.5007399957   1.6592078330  -1.0602594275
C   -1.4892747778  -2.2501249752  -0.2576769666
C   -3.6784735826   0.8501203470   1.3128667849
C   -3.5227073699   0.7211790140  -1.0884924747
C   -4.1000536877   0.3206638393   0.1032065673
H    4.6159591354   0.4331097046   1.4247372146
H    5.1022791909   1.5647484327   0.1527716258
H   -0.0049119954   0.6084897210   0.0459365769
H    1.0196932312   1.5718984996  -0.9999698626
H    0.8885647565  -0.2764929152   2.2316757906
H    1.8749278614   1.0766683434   2.7427804081
H    2.6289879262  -0.4788202655   2.4161603261
H    5.9379448874  -1.0940347660  -0.3717623860
H    4.7744339977  -2.1454510758  -1.1632185023
H    4.6916873912  -1.8900849074   0.5841152335
H    3.5776285400   1.3038739886  -2.1072487122
H    5.2143382197   0.6529948154  -2.1514746048
H    3.8739342911  -0.3134243628  -2.7516764037
H    0.1573675996   2.3300808853   1.8403575569
H    1.1473687039   3.3288339356   0.7961255323
H   -0.6778622903   3.5159741641  -0.8444119452
H   -1.1779612535   4.0637792205   0.7413007359
H   -0.6174876170  -1.2641842552  -2.0593793334
H    1.0984812661  -2.5159192827   1.5731628502
H   -2.3348186349   2.1986929531   2.2681001612
H   -2.0436456663   1.9618770619  -1.9948397804
H   -2.5417078871  -2.3818324471  -0.4520846734
H   -4.1362471263   0.5364922485   2.2415725372
H   -3.8540698403   0.3040364796  -2.0300724908
*