! 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
S   -2.0828809713   1.0563747403  -1.3237261921
O   -2.7388919587   2.3099691162  -1.6091783562
O   -2.0070393517   0.0368009858  -2.3440496784
O   -1.0395669089   2.7850161018   0.7908490239
O    2.9418280764  -1.0214688104  -2.2401206312
O    5.2737011502   0.4587104972   1.4887543598
N   -3.8289007445   0.8920388016   0.8143633796
N   -0.5123862007   1.3319153028  -0.8720326727
N   -4.1860332548   0.1150415836   1.8198219612
N   -1.3692429501  -2.9863188932   1.0414377623
N   -0.4388766494  -1.6480562722  -0.4316439503
N   -0.2950454769  -3.4958090815   0.5043336254
N    1.0878855933   2.0479081649   0.6567613444
N    0.2769094249  -2.7213516666  -0.3682696323
N    2.0007601650   0.5155660617  -0.8338164902
N    3.1844344474   1.2710961420   1.0613309998
C   -2.8050842633   0.3512654003   0.1182123202
C   -2.4851595105  -0.8539244381   0.7265959325
C   -3.3940405710  -0.9363414646   1.7879846648
C   -1.4470638092  -1.8164341562   0.4348897401
C   -4.5370073533   2.1446210215   0.6240079264
C   -0.2124942920   2.1052576871   0.2224159122
C    2.1336036044   1.2372627472   0.2636060365
C    0.2509226010  -4.7825407180   0.8749461293
C    3.0180284857  -0.2783363640  -1.1534341990
C    4.1928420898   0.4775438262   0.7303149003
C    4.1705402442  -0.3484308227  -0.3873147053
C    1.8225547460  -0.8731489319  -3.1111032659
C    5.3168618741   1.2906613927   2.6446781420
H   -3.4858461478  -1.7190727239   2.5244640732
H    0.2086821464   0.6801656434  -1.2130528102
H   -5.2503713294   2.2224660586   1.4374732029
H   -5.0740140863   2.1523902473  -0.3203970456
H   -3.8520669072   2.9855465107   0.6682151321
H    0.5893787727  -5.2966837667  -0.0196074941
H   -0.5292459987  -5.3617125016   1.3567741284
H    1.0849602045  -4.6482462719   1.5602598234
H    4.9986670866  -0.9910284530  -0.6486281076
H    1.7445109501   0.1456819201  -3.4927221625
H    0.8874086041  -1.1568833265  -2.6298879195
H    2.0093002838  -1.5476689862  -3.9427486821
H    5.2442172759   2.3470806883   2.3855811448
H    6.2830173280   1.1019505421   3.1055414099
H    4.5270075734   1.0398618859   3.3529835844
H    1.2698012464   2.6026168898   1.4830308762
*