! 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   -1.5277854325   0.7389354800   1.1621094654
O   -1.9484568612   0.1306776609  -2.5304013393
N   -1.7872479324  -0.1439022763  -0.2601169193
C    1.9798622055  -2.2721855356  -0.2715400788
C    0.5867919414  -2.0072508826  -0.8410227705
C    2.4917267398  -1.1776562454   0.6659482880
C   -0.5255091599  -2.2296200474   0.1790248107
C    2.8242312188   0.1294679719  -0.0474781974
C   -1.8541863287  -1.5940272181  -0.2051328834
C    3.3894051124   1.2152003309   0.8647622822
C    2.3772001915   1.7847869530   1.8485270273
C   -1.7960902425   0.6054275902  -1.4119166052
C   -1.5968001529   2.0030951875  -1.0547549342
C   -1.4405368239   2.1951320924   0.2638092653
H    2.6911879808  -2.3892715199  -1.0951059844
H    1.9746886384  -3.2311791077   0.2567975005
H    0.4099129003  -2.6582337715  -1.7014890481
H    0.5477687505  -0.9875467063  -1.2331928474
H    3.3943686052  -1.5392243120   1.1691973159
H    1.7617710667  -0.9978608176   1.4612153800
H   -0.2246617082  -1.8605600396   1.1646331338
H   -0.6963340723  -3.3015713340   0.3086621410
H    1.9350960453   0.5244436834  -0.5500498368
H    3.5485022762  -0.0828965287  -0.8408136853
H   -2.6360219315  -1.8853363676   0.4992599261
H   -2.1765817745  -1.9267819232  -1.1915804495
H    4.2527258556   0.8207684926   1.4105415963
H    3.7738557107   2.0305987100   0.2455491299
H    2.8207330788   2.5735241744   2.4586992390
H    1.5236513624   2.2186676818   1.3229534927
H    1.9896707339   1.0273377268   2.5311515550
H   -1.5757686009   2.7876435652  -1.7958550928
H   -1.2834984472   3.1292734630   0.7831998839
*