! 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    1.2795222606  -2.6891191874  -0.5317683656
O    0.2039522742  -3.2664219832  -1.3159301275
O    2.2134424030  -3.5514457999   0.1590461545
O    2.9404335027   1.0823806364  -0.4446275392
O    1.0630834362   2.0261765730   0.2983742494
O    2.2123575443  -1.2305135862   1.9671965372
O   -3.3048123240   0.0431745723  -0.6539798899
O   -2.9088887169   3.0655988671   2.8486431036
N    0.4857633200  -1.7049288639   0.5523164637
N    0.2323610111  -0.1904569804   2.2846055408
N   -1.5734361118  -0.1248808592   0.8244973615
N   -1.3497343854   1.4191267044   2.5901024805
C    2.2113097759  -1.5402693686  -1.5608643301
C    1.2935146362  -0.5520327470  -2.2135490259
C    0.9752176280   0.7029010303  -1.6727724962
C    0.6303933805  -0.9633958508  -3.3680420733
C   -0.0197247469   1.4788948847  -2.2658854799
C   -0.3253647812  -0.1666834619  -3.9763377477
C   -0.6655152995   1.0535097697  -3.4131567217
C    1.6422641188   1.3246462168  -0.4934474285
C    1.0648565244  -1.0636904148   1.6173445810
C   -0.9538537157   0.3836106706   1.8754667351
C   -2.6726850142   0.4969728204   0.4125745644
C   -2.4579378220   2.0190770336   2.1816355060
C   -3.1786514088   1.6080425359   1.0648238764
C    3.6848422160   1.6576721328   0.6320695376
C   -2.7977437060  -1.1135830570  -1.3135150405
C   -2.1757907230   3.5304293617   3.9780643101
H    2.7043632706  -2.1765692394  -2.2995034462
H    2.9855889851  -1.1134583622  -0.9289710871
H    0.8684918707  -1.9269936222  -3.7988677412
H   -0.4806402743  -1.4258767792   0.3212190463
H   -0.2771105201   2.4361480137  -1.8328537360
H   -0.8159547677  -0.5091593348  -4.8776588793
H   -1.4257236462   1.6756495205  -3.8659349309
H    0.6689106122   0.2680396594   3.0738829910
H   -4.0728291680   2.1160609603   0.7343147531
H    3.6589518040   2.7455184940   0.5904821732
H    3.3190538767   1.3218183584   1.6003784017
H    4.7066770307   1.3176893531   0.4980197179
H   -2.8493184193  -1.9951611112  -0.6731355980
H   -3.4399965392  -1.2671303072  -2.1767642042
H   -1.7752426944  -0.9692527226  -1.6607631185
H   -2.7173547208   4.4004599760   4.3402952040
H   -2.1326075860   2.7808473190   4.7684143643
H   -1.1618895784   3.8262121858   3.7082671458
*