! 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  -4.9921922423  -0.1511702923   1.3644834974
S   -2.0703090103  -1.6295756319  -0.0949904924
O   -1.8586446078  -1.9981811121  -1.4787349996
O   -2.9512078529  -2.4017906075   0.7439072935
O   -1.1089823490  -0.8602447948   2.6140889693
O    2.9183826935  -1.7489136241  -2.0919914992
O    5.5222509363  -0.1110394905   1.3860095332
N   -1.8972971326   1.0576020127  -0.5523289998
N   -0.7216001745   0.9673611429  -1.1584832723
N   -3.7386254003   1.9279891499   0.3367099743
N   -0.5394358474  -1.5868602045   0.5351049238
N    1.0774469241  -0.8839299024   2.0397264194
N    1.9915136323  -1.3531287912  -0.0450179589
N    3.3005990621  -0.5073955047   1.7220063037
C   -2.6011923129   0.0174964758  -0.0029930312
C   -0.2162839013   2.0900239213  -1.5913605568
C    1.1373054261   2.0203751974  -2.2260498305
C   -2.6203711392   2.1958086316  -0.3239486509
C    2.2769312079   2.2432344842  -1.2249525808
C   -0.8868510845   3.3371824831  -1.4440432282
C   -2.0864320961   3.3998102631  -0.8082608135
C   -3.7243396482   0.6143892824   0.5391175731
C    2.2933672723   3.6156747656  -0.5713538332
C   -0.2597377361  -1.0992523024   1.7867462002
C    2.1656680943  -0.9270764181   1.1948438441
C    3.0560227791  -1.3532261798  -0.8406337491
C    4.3575868649  -0.5216939390   0.9214885196
C    4.3034893919  -0.9433527740  -0.4029897961
C    1.6321642797  -2.1656782443  -2.5463295888
C    5.6025946036   0.3563355530   2.7299271829
H    1.2596828038   1.0435341750  -2.6960981439
H    1.2000361088   2.7668238367  -3.0210918620
H    3.2173601765   2.0834706782  -1.7564179178
H    2.2277733684   1.4724870629  -0.4531497049
H   -0.4296788779   4.2304544195  -1.8454448141
H   -2.6279416658   4.3243294054  -0.6680090627
H    1.4229745744   3.7841412203   0.0649196833
H    3.1749484076   3.7258027840   0.0614308629
H    2.3234942143   4.4145445953  -1.3149045534
H    1.2743434797  -0.5408945163   2.9709913693
H    5.1706200902  -0.9412578458  -1.0471045844
H    1.2808721819  -3.0465361847  -2.0075645505
H    1.7602669674  -2.4224807409  -3.5944768319
H    0.8931093681  -1.3669126578  -2.4675339159
H    4.9616897412   1.2227875322   2.8943415797
H    6.6396903683   0.6460879562   2.8771544596
H    5.3427760326  -0.4235156806   3.4457816781
H    0.2512331137  -1.6508184865  -0.1252289879
*