! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.7312164777  -0.5701413695  -1.9224207120
S   -1.8899490660  -1.3836729237   0.1036381242
O   -2.6193394667  -2.3983364893  -0.6166480885
O   -1.7346394514  -1.4733950296   1.5403173942
O   -0.8518978722  -0.9340745065  -2.6332084405
O    3.1705297014  -1.5908885657   2.1375575902
O    5.8313782957  -0.4840161811  -1.5002100973
N   -2.1073515693   1.3390182505   0.1239685072
N   -1.0241922619   1.5087967492   0.8701294255
N   -3.8974127366   1.7934455912  -1.1091632289
N   -0.3324665883  -1.2749235992  -0.4500435551
N    1.3269537259  -0.9204739768  -2.0312355041
N    2.2308868539  -1.2565641273   0.0836182713
N    3.5779238934  -0.7153871090  -1.7731597928
C   -2.5952297085   0.1378364509  -0.3213168198
C   -0.7255424109   2.7412765601   1.1654722302
C    0.4958882175   2.9897270927   1.9957665346
C   -2.9239347373   2.3134059391  -0.3740798065
C    1.3469650329   1.7647299375   2.2842997916
C   -1.5103555211   3.8472563088   0.7256348671
C   -2.6083247790   3.6428763576  -0.0455556556
C   -3.6961333079   0.4795731434  -1.0847865925
C    2.6033065084   2.1123116470   3.0663410542
C   -0.0175706441  -1.0452374889  -1.7633697626
C    2.4200086118  -0.9706032269  -1.1937160064
C    3.3098125945  -1.2918341254   0.8597437911
C    4.6437896778  -0.7397433877  -0.9858291617
C    4.5778883443  -1.0254311766   0.3738721984
C    1.8879317977  -1.9791671743   2.6232393134
C    5.9330068029  -0.1955941436  -2.8908154743
H    1.0944936077   3.7516099414   1.4863170827
H    0.1739250101   3.4560522953   2.9334974703
H    1.6216707685   1.2855501283   1.3421327698
H    0.7566234276   1.0340466624   2.8409398570
H   -1.2126969246   4.8470533844   1.0099909493
H   -3.2291475050   4.4487129128  -0.4100229591
H    3.2034438591   1.2208160803   3.2544071797
H    3.2311309584   2.8213411593   2.5229322110
H    2.3653860311   2.5570213646   4.0348018806
H    1.5401283508  -0.7180349438  -2.9993215341
H    5.4554904707  -1.0499917095   1.0032486741
H    1.5170510889  -2.8683123298   2.1118635912
H    1.1560919942  -1.1755291877   2.5396840440
H    2.0300062192  -2.2104128941   3.6754417296
H    5.5890553658  -1.0295903749  -3.5027470729
H    6.9902356720  -0.0274063795  -3.0787953794
H    5.3745842057   0.7012180459  -3.1601285448
H    0.4369260538  -1.3141385516   0.2319719741
*