! 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    2.2135954138   1.5548186142   0.2370069885
O    2.3534774420   0.8636394232  -1.2161580282
O    0.5324649028  -1.0377652788  -1.4628356451
O    3.3283924652   1.1668709352   1.0529191278
O    1.9280370655   2.9260964550  -0.0822818686
O   -2.9462433282   3.0049395261   0.0094792443
O   -5.2126909721  -0.7395348755   1.5542623502
O    1.5576378904  -1.0578956657   1.6470289766
N    0.8133888936   0.9578881294   0.8577413180
N   -0.6596976526  -0.6560161949   1.6240282716
N   -1.7873140003   1.2066233633   0.8084902406
N   -2.9326550186  -0.6954013538   1.6012311208
C    2.7806161388  -0.4538131901  -1.3270187916
C    1.8100799397  -1.4454853884  -1.4991467454
C    4.1290646364  -0.7426341326  -1.3290838964
C    2.2412501052  -2.7573297896  -1.6669645698
C    4.5464672863  -2.0552408543  -1.5002675143
C    3.5987954810  -3.0517400800  -1.6642593806
C   -0.5165718120  -1.9687051511  -1.7130262682
C    0.6510832109  -0.3048339963   1.3887037252
C   -1.8400079545  -0.0069320313   1.3320343563
C   -0.6711416283  -2.3066631342  -3.1795715894
C   -2.9482015471   1.7939444391   0.5309016158
C   -4.0830118995  -0.1008410069   1.3172989310
C   -4.1631377430   1.1750381445   0.7701719572
C   -1.6993941945   3.6441812551  -0.2538544410
C   -5.1586560494  -2.0608860937   2.0850789288
H    4.8500765867   0.0553590560  -1.2088432814
H    1.5335049599  -3.5639578153  -1.7981676326
H    5.6016857092  -2.2903529465  -1.5057816233
H    3.9103196922  -4.0792443726  -1.7981669564
H   -1.4189852760  -1.4704793457  -1.3611876154
H   -0.3898055783  -2.8665313050  -1.1011765979
H   -0.0582328402   1.4676358567   0.6299713400
H   -0.7715516709  -1.5744974429   2.0334795511
H    0.1936900464  -2.8244914989  -3.5942163110
H   -1.5353480192  -2.9607562070  -3.3027109768
H   -0.8471446992  -1.4075029369  -3.7706301756
H   -5.1067641448   1.6483536536   0.5413835543
H   -1.1124521879   3.7770339602   0.6555173126
H   -1.1180758965   3.0992648228  -0.9987146764
H   -1.9501016690   4.6223650469  -0.6553215491
H   -4.6719794872  -2.0861803805   3.0600051867
H   -6.1934246132  -2.3751336538   2.1934808448
H   -4.6453183668  -2.7455474613   1.4094577827
*