! 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   -1.8904303294  -1.0721580776   0.9495064306
O   -0.3305344127  -0.9684507804   0.4245341572
O   -2.1498941819  -0.0179362042   1.8927289399
O   -1.9307528536  -2.4537329497   1.3543697806
N    1.8933098061   2.3791570627   0.0973160240
N   -0.2184358148   1.3129701773   0.1689917791
N   -2.8331976005  -0.8970639329  -0.3569717496
N   -0.0287153586   3.6020956459  -0.0000844621
C    2.4335302912  -1.3346221581   0.5332250727
C    2.5726231759  -2.0757292878  -0.7982281984
C    1.7837114036   0.0098090310   0.3898222873
C    3.2092515515  -3.4499691649  -0.6429134898
C    2.4934012947   1.2055122043   0.2357055718
C    0.4047154008   0.1753077897   0.3338140378
C    3.3333047570  -4.1929786304  -1.9640131788
C    0.5576033368   2.3970833153   0.0881468559
C    3.9892347617   1.2175417113   0.2395252167
C   -1.4505628788   3.8465983294  -0.0279814573
C   -2.6963322256  -1.8935068960  -1.4139463086
C   -3.1951401431   0.4364287258  -0.8190762593
C   -2.0174175344   3.9639234067  -1.4335055465
H    1.8634650015  -1.9528240162   1.2311422416
H    3.4213525926  -1.2192482640   0.9846427799
H    3.1683468207  -1.4716945221  -1.4910013794
H    1.5860609276  -2.1820066930  -1.2601224699
H    4.1989151132  -3.3439429230  -0.1875015528
H    2.6153842133  -4.0462153749   0.0568582334
H    3.7895901101  -5.1750107730  -1.8303194849
H    2.3560015458  -4.3466103268  -2.4262812527
H    3.9491746989  -3.6399164633  -2.6762327984
H    4.3998867225   0.5285178531  -0.4997976398
H    4.3830985577   0.9144072503   1.2117768868
H    4.3609803488   2.2165111235   0.0222878437
H    0.5937573206   4.3858646668  -0.1092984296
H   -1.9512404978   3.0503532192   0.5209602397
H   -1.6378522005   4.7702808025   0.5218269750
H   -2.5633627517  -2.8902702084  -1.0033581193
H   -1.8668759143  -1.6681914528  -2.0883007568
H   -3.6195900726  -1.8965134836  -1.9901990642
H   -4.1242342103   0.3422730996  -1.3789243518
H   -3.3762122044   1.1037693741   0.0168797249
H   -2.4338854857   0.8679943998  -1.4687011132
H   -1.5659813767   4.7986517232  -1.9721850066
H   -3.0942321216   4.1362016147  -1.3967798797
H   -1.8410890407   3.0573239622  -2.0130262539
*