! 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    1.8985911544   0.6464415602   1.3365844891
O    2.1938598679   0.7351966005   2.7503725384
O    1.9362073356   1.8430944307   0.5149808850
O    1.1956538052   0.0249865636  -1.6968195268
O    3.0652146302   0.8367273451  -2.6142682446
O   -2.9389215142   2.4218654020  -0.6134966317
O    0.6470487751  -1.9304132946   2.1580394136
N    0.3543908484   0.0744924809   1.1331056007
N   -1.3537050277  -1.4900517807   1.2051315043
N   -3.4477775523  -1.3966726730   0.3275306283
N   -2.0628521597   0.5037936500   0.2457768479
N   -4.2449280841   0.6281828344  -0.6194835171
N   -5.5381048358  -1.2409916732  -0.6143140483
C    2.9824371180  -0.5689468940   0.6297617700
C    3.2239261315  -0.6184356373  -0.7451170141
C    3.6976350809  -1.3679395502   1.5089492975
C    4.2058484806  -1.4803286383  -1.2156443614
C    4.6525716781  -2.2442918788   1.0175842834
C    4.9081947245  -2.2974569924  -0.3421969573
C    2.5003186685   0.1853992910  -1.7751714081
C   -0.0599714979  -1.1566907090   1.5522663361
C   -2.3232578512  -0.7611023358   0.5636665673
C   -4.3854301469  -0.6668681197  -0.2936622984
C   -3.0804340419   1.1485169803  -0.3191166204
C   -1.7379085945   3.1123758258  -0.2316025997
C    0.3894725552   0.7264641452  -2.6459081112
C   -1.9302222357   4.5722129818  -0.5505626626
C   -5.9080631546  -2.6119008554  -0.3662420765
H    3.5275249700  -1.3095449761   2.5739423743
H   -0.3258721291   0.6618341179   0.6283859749
H    4.4138982038  -1.5258319915  -2.2764571459
H    5.2023182807  -2.8725103698   1.7049345390
H    5.6606502250  -2.9709759717  -0.7293847120
H   -1.5516780357   2.9721577761   0.8349850822
H   -0.8858719076   2.7084764479  -0.7836469224
H   -6.2150571322  -0.6460917644  -1.0662225046
H    0.6150487372   0.4111730342  -3.6651330710
H   -0.6387140282   0.4642929831  -2.4151117691
H    0.5246652126   1.8053888119  -2.5667321050
H   -1.0265949422   5.1152890075  -0.2737311336
H   -2.1047500839   4.7353497823  -1.6142367222
H   -2.7611132650   4.9997146952   0.0110911178
H   -6.7166988779  -2.6726942905   0.3634460827
H   -5.0577100740  -3.1684703262   0.0140704102
H   -6.2435604884  -3.0816280640  -1.2906782986
H   -1.6245983714  -2.4296472403   1.4662267648
*