! 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   -2.1495411645  -1.0713558685  -1.1529934161
O   -1.0119975688   1.2599129954   0.1595986229
O   -2.9520376015  -2.2619867394  -1.3317925944
O   -1.7879463581  -0.2807233423  -2.3135309448
O    0.0322594256   3.6933226864  -1.2651138354
O   -1.4883091576  -2.5667074884   1.3346549956
O    3.1268470876   0.3761016700  -1.7682182863
O    5.1008893615  -1.3535659251   1.8763453274
N   -0.6763130373  -1.4931502400  -0.4958684483
N    0.7216577591  -2.1148328245   1.2544102354
N    2.9401408710  -1.7341108495   1.5759744620
N    1.8692146976  -0.8441452493  -0.3187350034
N    4.1626607366  -0.4601359809   0.0083956602
C   -2.9247179461  -0.0645150591   0.0699597996
C   -2.2604921669   1.0584094773   0.5858939059
C   -4.2107014445  -0.3912041549   0.4752020253
C   -2.9291872682   1.8508073347   1.5160427880
C   -0.2007215520   2.2859614666   0.7200824661
C   -4.8654516731   0.4075253476   1.3958990781
C   -4.2178906057   1.5218663109   1.9075139226
C   -0.3921699550   3.6411909526   0.0723790992
C   -0.5587123486  -2.0884364381   0.7279321102
C    1.8818525320  -1.5421104386   0.8141242941
C   -0.9515554604   3.3773970397  -2.2251009704
C    3.0358014666  -0.3294339937  -0.6703046686
C    4.0501354000  -1.1667149866   1.1180782578
C    1.9547864425   0.5952247102  -2.5557807743
C    6.3483534209  -0.7836620453   1.4797355323
H   -4.7001100952  -1.2687102584   0.0768691463
H   -2.4636994197   2.7265468495   1.9460253908
H    0.1535793493  -1.0166841870  -0.8698232210
H    0.8252138552   1.9496605247   0.5680702171
H   -0.3517584618   2.3597407264   1.8008692215
H   -5.8681933132   0.1581799598   1.7127212501
H   -4.7187136785   2.1534737679   2.6293001925
H   -1.4293611257   3.9874156879   0.1727535720
H    0.2274234455   4.3424587457   0.6394753344
H    0.7984335058  -2.6086967057   2.1347490528
H   -1.8747073237   3.9468035936  -2.0632500732
H   -0.5545813790   3.6548612875  -3.2022104014
H   -1.2075481323   2.3155587555  -2.2531865992
H    1.5184071304  -0.3427834017  -2.8979529976
H    2.2857439785   1.1676357395  -3.4176468173
H    1.2125899261   1.1780468968  -2.0096385871
H    7.0536825102  -1.0568159572   2.2596552017
H    6.2883679828   0.3019778745   1.4105005503
H    6.6877178791  -1.1890509993   0.5270473584
*