! 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    2.3334176237   1.6964289369  -0.1737636581
O    2.8641683120   0.1717802497  -0.3056222660
O    0.8900378123  -1.5792772440   0.0022689767
O    2.7213749646   2.0699238420   1.1582718115
O    2.7489656548   2.4395074866  -1.3289783663
O   -1.3091005990   0.8485032974   3.6691839260
O   -4.7624567992  -1.1785083849   1.3215400396
O    0.2188481443   1.5213228326  -2.3931082601
N    0.6980881969   1.5450669970  -0.1481815782
N   -1.3579380112   0.8322627420  -0.9391582159
N   -1.3034618830   0.8479416073   1.3853751689
N   -3.0620511261  -0.1663303948   0.1875022106
C    2.4519119352  -0.5638959381  -1.4103959043
C    1.4059340904  -1.4764385635  -1.2312959897
C    3.0788934580  -0.4040438711  -2.6292992397
C    0.9756225997  -2.2008562258  -2.3397192642
C    2.6516488982  -1.1458929511  -3.7206466417
C    1.5950221440  -2.0287592538  -3.5702421289
C   -0.0105232331  -2.6511298560   0.2715449627
C   -0.1100466680   1.3246304359  -1.2501978044
C   -1.9251690415   0.4974884039   0.2716566184
C   -0.1730099327  -2.7755169612   1.7647379822
C   -1.8917460579   0.5197816092   2.5326600852
C   -3.6336487894  -0.4964252410   1.3375017625
C   -3.0942917807  -0.1649594076   2.5758379378
C   -0.0516679016   1.5199425205   3.6364400956
C   -5.3059924265  -1.5815892715   0.0670740457
H    3.9021834059   0.2911319739  -2.7248136851
H    0.1553970378  -2.9008260935  -2.2586996813
H    3.1389589676  -1.0267677294  -4.6785050639
H    1.2429068110  -2.6021458604  -4.4176673249
H    0.3865098213  -3.5860794986  -0.1353725955
H   -0.9749762990  -2.4640656686  -0.2122613035
H    0.2632691292   1.3529128311   0.7715797998
H   -1.9286485354   0.6225933368  -1.7482714255
H   -0.5522354325  -1.8607283936   2.2171770132
H   -0.8876576024  -3.5696643718   1.9811735960
H    0.7699369523  -3.0317887668   2.2480287063
H   -3.5692575691  -0.4392086373   3.5063124458
H    0.7263857679   0.8970640419   3.1920055676
H   -0.1131083312   2.4721862481   3.1088945545
H    0.2072139439   1.7080844343   4.6749535996
H   -6.2061111351  -2.1421425114   0.3051395807
H   -5.5694177998  -0.7257479265  -0.5543713116
H   -4.6175338522  -2.2251901419  -0.4810867438
*