! 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    1.8554990532  -0.9713642499   1.5455384497
O    1.8727935253   0.2156034416   2.3675411987
O    2.3923115524  -2.2068407778   2.0635955234
O    1.7086242509   2.5065572857  -1.6058102044
O    0.5897049092   1.5816833033   0.0980316732
O    0.6827481887  -2.9076986129  -0.3071651053
O   -2.8751470589   1.7538423170   1.9409060310
O   -5.2979783366  -0.0254952734  -1.5928922887
N    3.6316083479  -1.3638994901  -0.5340455600
N    0.2719864046  -1.1836258344   1.1124117978
N    4.0899243449  -0.8200538472  -1.6517565820
N   -1.3613247531  -1.9498791830  -0.3501724910
N   -2.1063518210  -0.0949112790   0.8371825082
N   -3.3385194135  -1.0057734053  -0.9554758007
C    2.6588306808  -0.6131711961   0.0132619628
C    2.4815430324   0.4911947676  -0.8102010970
C    3.4142563047   0.2939967616  -1.8347024985
C    4.2049145773  -2.6270328615  -0.1027210247
C    1.4948010671   1.5683491107  -0.6981268447
C   -0.0819068858  -2.0748620900   0.1303511058
C    0.7836702986   3.6058701312  -1.6774805143
C   -2.3073418236  -0.9680975434  -0.1334148124
C    1.0395789444   4.6493130554  -0.6157355511
C   -3.0231464629   0.8560314445   0.9862559318
C   -4.2458677199  -0.0531092560  -0.7958910577
C   -4.1437592611   0.9350287546   0.1760196963
C   -1.7491249166   1.6692630000   2.8118467952
C   -5.4172414756  -1.0161918830  -2.6097565330
H    3.6071235174   0.9151679963  -2.6947926338
H   -0.3996128496  -0.4330351863   1.3336878784
H    4.7309701156  -2.5161441046   0.8412595430
H    4.9125683462  -2.9223635962  -0.8699494430
H    3.4357920116  -3.3877674765  -0.0126303740
H   -0.2412371749   3.2338323400  -1.6305091240
H    0.9418653362   4.0240551023  -2.6702094690
H    0.8261190434   4.2831127641   0.3872952206
H    2.0698583805   5.0048785266  -0.6467192442
H    0.3887733164   5.5049536060  -0.8015281760
H   -4.8894753711   1.7069823903   0.2967128873
H   -1.7145114904   0.7144510758   3.3373918104
H   -0.8143284179   1.8326805100   2.2767066144
H   -1.8818718107   2.4657205314   3.5394171917
H   -4.5804438956  -0.9822785074  -3.3074242096
H   -5.4940029496  -2.0194048554  -2.1902984502
H   -6.3351448337  -0.7805850102  -3.1418274809
H   -1.5913546692  -2.6041994845  -1.0871450621
*