! 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  -1.6648957798  -1.4163984069   1.5074934737
S   -0.6906273811  -0.3458378308  -1.6181927903
O   -0.4170791369   0.5173862148  -2.7375889413
O   -1.2852454754  -1.6490961808  -1.8227953236
O    1.2056954007   1.4773063238  -0.3013268056
O    1.8108872076  -4.7167383458   0.4559066887
O    4.9038292914  -2.8657595426   3.3805639029
N   -2.0624686143   1.8198947958  -0.5046680127
N   -1.9623231106   2.6382556018  -1.5412322716
N   -2.6091421934   1.0588783523   1.5186813686
N    0.7027968912  -0.6823313985  -0.7788380102
N    2.4074466957  -0.1541330470   0.7029258885
N    2.0896895556  -2.4525962578   0.5541369837
N    3.6600343644  -1.5057377901   2.0354096487
C   -1.6257570205   0.5215977290  -0.4356865596
C   -2.4638821881   3.8301113286  -1.3821145966
C   -2.4127432672   4.7457630305  -2.5631781617
C   -2.6531428109   2.1020479404   0.6987058254
C   -3.7767981342   4.8541954764  -3.2497731810
C   -3.0851362897   4.2509284776  -0.1725834273
C   -3.1861547022   3.3893097721   0.8717794795
C   -1.9905048185   0.1094635904   0.8316260785
C   -3.7395209142   5.7835581397  -4.4518301977
C    1.4242145202   0.2957678688  -0.1461013939
C    2.7256315328  -1.4336051793   1.1070440570
C    2.4219977784  -3.6689486344   0.9755403976
C    3.9821110375  -2.7239283568   2.4470870186
C    3.3888087237  -3.8766654801   1.9441022194
C    0.7967739161  -4.5108184295  -0.5240872771
C    5.5072066160  -1.7009144325   3.9369263447
H   -2.0868065237   5.7369579449  -2.2364706165
H   -1.6694045381   4.3756216843  -3.2711430810
H   -4.5235113083   5.2101111440  -2.5343212962
H   -4.0999216711   3.8578273177  -3.5624020217
H   -3.4722761434   5.2577112050  -0.0985552118
H   -3.6492265998   3.6549902513   1.8113380635
H   -4.7184315868   5.8465286470  -4.9287306406
H   -3.4468872565   6.7957564673  -4.1660179802
H   -3.0294649988   5.4341912439  -5.2037120545
H    2.9303675005   0.5804384978   1.1620286888
H    3.6581918532  -4.8642006591   2.2892431535
H    1.1852014473  -4.0086558243  -1.4108259511
H   -0.0477714055  -3.9511954165  -0.1194405661
H    0.4538584458  -5.5027340895  -0.8059534553
H    6.0483064213  -1.1267879999   3.1846196010
H    6.2092580334  -2.0633891765   4.6833002720
H    4.7719580008  -1.0570784342   4.4199727413
H    0.9201054663  -1.6624681697  -0.5444800777
*