! 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  -1.7338358295  -1.4282050524   1.4693468193
S   -0.6658828677  -0.3214357491  -1.6141530784
O   -0.3591559953   0.5567107648  -2.7135294902
O   -1.2515772512  -1.6236483990  -1.8508534406
O    1.1804076309   1.4856053022  -0.2048250882
O    1.8435525498  -4.7182042961   0.3958242648
O    4.9339940835  -2.9181294000   3.3540382091
N   -2.0586051115   1.8346271220  -0.5132548575
N   -1.9297247151   2.6629407698  -1.5384168108
N   -2.6545348562   1.0557381579   1.4890150451
N    0.7030475303  -0.6660948978  -0.7387376372
N    2.3772410098  -0.1583326665   0.7842413444
N    2.0890434726  -2.4548648914   0.5676365891
N    3.6579867352  -1.5331422853   2.0658417293
C   -1.6359455363   0.5310398842  -0.4508864507
C   -2.4233006115   3.8577346293  -1.3764244392
C   -2.3433724980   4.7833833226  -2.5478670355
C   -2.6712634153   2.1087964319   0.6802849292
C   -3.6903678983   4.8919042292  -3.2670884783
C   -3.0650766662   4.2711921267  -0.1753291080
C   -3.1952150571   3.3992673995   0.8571824184
C   -2.0296484111   0.1089054723   0.8045821220
C   -3.6257237520   5.8218630584  -4.4673230389
C    1.4044404658   0.3027032703  -0.0708150954
C    2.7153737184  -1.4449855216   1.1472594937
C    2.4431835858  -3.6792672462   0.9452955569
C    4.0021977317  -2.7592291416   2.4335838025
C    3.4221311878  -3.9037683390   1.8976081729
C    0.8220568571  -4.4946403429  -0.5727163867
C    5.5283429528  -1.7634796728   3.9411278465
H   -2.0291065906   5.7729018762  -2.2056379473
H   -1.5815495142   4.4209068672  -3.2399644083
H   -4.4538300359   5.2464733712  -2.5689592448
H   -4.0049486370   3.8954784714  -3.5879426887
H   -3.4437044199   5.2809783125  -0.0979184359
H   -3.6749033281   3.6593914463   1.7898631884
H   -2.8994293933   5.4725216570  -5.2034951728
H   -4.5937544792   5.8855251596  -4.9656548892
H   -3.3391066821   6.8338422413  -4.1749042994
H    2.8894507391   0.5702350349   1.2642477686
H    3.7098699618  -4.8979746344   2.2072177699
H    0.4874482747  -5.4813520260  -0.8812622567
H    1.2013213023  -3.9635234908  -1.4464596423
H   -0.0260164718  -3.9553713713  -0.1484023873
H    6.0475376751  -1.1546411746   3.2008867681
H    6.2486860448  -2.1401190142   4.6624905764
H    4.7914078137  -1.1490137017   4.4585829590
H    0.9226119302  -1.6496526253  -0.5208855689
*