! 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    1.3792137998   0.0331511183   1.7826477632
S    3.6778327580  -1.6262191532  -1.3570056917
O    1.7851388167   1.3650132305   2.1785259617
O    1.4738460198  -1.0560437257   2.7262179279
O   -5.2210261538  -1.2650751701  -0.9135235137
O    2.8700581224   2.7412933809  -1.3998800407
O   -0.5303322665  -1.9501296824   0.6834427118
O   -2.3594767778   1.8300250105   0.8276698704
O    0.8953871043   2.2476235222  -0.4783932612
N   -0.2225042983   0.2076925827   1.3339692421
N   -2.2234596060  -0.4666415066   0.4056483889
N   -4.0628587511   0.5393558105  -0.0869012966
N   -3.0487137340  -1.4343052361  -0.1180607608
C    2.2292716446  -0.4004907027   0.3126501988
C    2.7835672921  -1.6372159968   0.1070169940
C    2.5435255599   0.5545822327  -0.7115852478
C    3.3339279680   0.0111517672  -1.6742353623
C   -0.9421539806  -0.8263961671   0.8068274019
C    2.7676117072  -2.8907326416   0.9128465616
C   -2.8245183995   0.7782122021   0.4348128010
C   -4.1235196944  -0.7898072410  -0.3925955600
C    2.0028429531   1.9278975543  -0.8272043243
C   -5.1046827247   1.5232116872  -0.2788952925
C   -5.2357184645  -2.6664361074  -1.2067197579
C    2.4419711644   4.0831246402  -1.6473450752
H   -0.5877378809   1.1601867410   1.2959666402
H    3.7039573175   0.4841485270  -2.5710893789
H    3.3438469759  -2.7746893779   1.8298043504
H    1.7539913838  -3.1761930326   1.1812825124
H    3.2083245512  -3.7123786816   0.3502245979
H   -4.7435054360   2.4820596406   0.0810131148
H   -5.9943431740   1.2526284130   0.2851998493
H   -5.3536179320   1.6176190294  -1.3334860591
H   -5.0965760920  -3.2561301166  -0.3007912724
H   -4.4638573572  -2.9218192546  -1.9325415372
H   -6.2148267950  -2.8711586176  -1.6284258913
H    3.2977057469   4.5913915090  -2.0825916093
H    2.1561195397   4.5855231677  -0.7234662188
H    1.6089609040   4.1110613832  -2.3500695496
*