! 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    2.7070513078   1.2187891371  -0.8073224035
O    2.7877819336   0.2387808554   0.4827960190
O    1.1130866088  -1.7788944059   0.3375170800
O    2.5733802863   2.5772437853  -0.3497982545
O    3.8029887161   0.7981242679  -1.6265029204
O   -2.1824093520   2.4883491637   0.7052429456
O   -4.3597967695  -1.5256644262  -0.1092649614
O    1.7905974011  -1.0024057823  -2.7066463863
N    1.2523452477   0.8581587698  -1.4821274736
N   -0.3647039112  -0.6706245569  -2.1259575108
N   -1.2671690762   0.9565082321  -0.7258572740
N   -2.3724197226  -1.0850704470  -1.1395945165
C    1.7035826986   0.2282095279   1.3516152048
C    0.8273976492  -0.8609944900   1.2707176850
C    1.5180446462   1.2428146372   2.2698941252
C   -0.2675434082  -0.8889226176   2.1290437289
C    0.4197416949   1.2038379508   3.1184429133
C   -0.4683629746   0.1440890430   3.0348894191
C    0.4027208459  -3.0148575451   0.3059119387
C    0.9679075269  -0.3286224670  -2.1405473008
C   -1.3778989294  -0.2326845195  -1.2932168758
C    0.8126238297  -3.9542095356   1.4182685504
C   -2.2424337643   1.3167739995   0.1047205151
C   -3.3422487312  -0.7108158425  -0.3159590810
C   -3.3343990174   0.5034485439   0.3585713012
C   -1.0918752716   3.3614431253   0.4298808792
C   -4.3686444688  -2.7931571935  -0.7598824962
H    2.2299654829   2.0552296605   2.3291427316
H   -0.9749353712  -1.7065660610   2.1032198333
H    0.2663298583   1.9970093815   3.8369220632
H   -1.3301985559   0.1063795537   3.6877972518
H    0.6549302428  -3.4492392972  -0.6608402543
H   -0.6778010619  -2.8442677345   0.3056616699
H    0.4354994099   1.3596798066  -1.0936508384
H   -0.5656971906  -1.5380238208  -2.6063960397
H    0.5683835239  -3.5719837119   2.4097103233
H    0.2868172965  -4.9017148719   1.2942441819
H    1.8828861233  -4.1590282829   1.3842214995
H   -4.1254136768   0.7953216550   1.0338629452
H   -1.0414935997   3.6251544666  -0.6270360218
H   -1.2816881354   4.2607301771   1.0098449331
H   -0.1398057608   2.9370772897   0.7494788354
H   -4.3963383090  -2.6912924363  -1.8447541615
H   -3.5055118714  -3.3976310718  -0.4794089518
H   -5.2750778379  -3.2891810209  -0.4230663600
*