! 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   -2.1218640450  -1.0651184515   0.9099903835
O   -1.8051006347   1.8544454562   1.0064506881
O   -1.7268749250  -0.7154934105   2.2587189116
O   -2.6993927063  -2.3708738779   0.6622009156
O    0.8564135417   3.3177886720   1.6143008935
O   -1.6495346890  -1.3605203786  -1.9888487700
O    5.1130536897  -1.2400716158  -2.3679189031
O    3.3108174410  -0.8310295750   1.7229959181
N   -0.7081796758  -0.9144555671   0.0265022763
N    0.5941014472  -1.1782655668  -1.8908214389
N    1.9520990462  -0.9723126954  -0.0214988447
N    2.8473922417  -1.2153101432  -2.1843985375
N    4.2840978929  -1.0520493203  -0.3218169497
C   -3.2007746992   0.1466656008   0.2253164541
C   -2.9294669454   1.5149845914   0.3773852356
C   -4.3450343410  -0.2906729959  -0.4282175723
C   -3.8417214551   2.4293375398  -0.1472076479
C   -1.5975493229   3.2180152950   1.3649425293
C   -5.2457112879   0.6280578626  -0.9354821547
C   -4.9839909767   1.9823404749  -0.7918845753
C   -0.3865918000   3.3338463033   2.2645478402
C   -0.6638828243  -1.1714076288  -1.3134584644
C    1.8361786103  -1.1178833903  -1.3285718760
C    1.2627437329   2.0623461960   1.1230454296
C    4.0392239455  -1.1692091407  -1.6229085060
C    3.2070645269  -0.9571594513   0.4250131163
C    4.9662638870  -1.3415228135  -3.7844983318
C    4.6119499375  -0.8136070760   2.3109812954
H   -4.5362976721  -1.3482193397  -0.5399094286
H   -3.6711190426   3.4932206660  -0.0628779043
H    0.1739833161  -0.8118227690   0.5410803017
H   -2.4673918962   3.5902166870   1.9158358755
H   -1.4680058421   3.8381025020   0.4718455034
H   -6.1385270694   0.2879856501  -1.4408625265
H   -5.6777021940   2.7117344496  -1.1889336071
H   -0.4565870114   4.3051264250   2.7594671616
H   -0.4417322799   2.5676985794   3.0504415873
H    0.5835216312  -1.3131289351  -2.8939796018
H    0.7250076078   1.7725433858   0.2165690035
H    2.3220184920   2.1401236259   0.8756097516
H    1.1405220331   1.2713607522   1.8714905056
H    4.4354871468  -2.2496612735  -4.0679214187
H    5.9775959601  -1.3767096849  -4.1796573746
H    4.4483896034  -0.4751071532  -4.1947541441
H    4.4462820274  -0.7156337634   3.3800897287
H    5.1991047648   0.0325836355   1.9561471705
H    5.1521606303  -1.7386695810   2.1123979767
*