! 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   -0.3460585181   1.6267989715   0.6084336240
O   -0.2773318153   2.7786769124  -0.2646750744
O    0.0043584313   1.7584223909   2.0094373313
O   -3.0080408603   3.8761876161   0.6335455730
O   -0.2077092075   0.2576564609  -2.0199499493
O   -1.5174881227  -3.1034020123   1.8634615196
O    5.3263441806  -3.6067140596  -1.2843134446
O    4.1014570089  -1.0056353263   2.3618144426
N    0.6725635504   0.4298484170   0.0665704792
N   -2.9573854825   3.5018369507  -1.6005265993
N   -3.5687162774  -2.3547054013   1.1740432864
N    1.6390404399  -0.9459715197  -1.5311927237
N    3.4780686416  -2.2759219449  -1.4090296780
N    2.8565895524  -0.9645259923   0.4487559454
C   -1.9527854292   0.8923230116   0.4582848672
C   -3.0111194562   1.6338598441  -0.0431606697
C   -2.0883104752  -0.4201314581   0.8872673207
C   -3.3296712101  -1.0396313746   0.7875574651
C   -4.2459957965   0.9969841694  -0.1304375771
C   -2.9521095317   3.1120387912  -0.3194140505
C   -4.4038041577  -0.3135269255   0.2681384071
C   -2.6059956468   2.6311640944  -2.7009381999
C   -2.9355674508   4.9165786695  -1.9037470383
C    0.6434974977  -0.0510212467  -1.2162054001
C    2.7019825956  -1.4094969043  -0.7866592815
C   -2.7017090265  -3.2721230451   1.6600902069
C    4.5133362194  -2.7336537855  -0.7196041151
C    3.9019735564  -1.4268705348   1.1276800397
C    4.7922320325  -2.3372347409   0.5837166398
C    5.0538667481  -4.0395215777  -2.6143371307
C    3.1886278757  -0.0687590317   2.9288502803
H   -1.2386832396  -0.9601086173   1.2745243861
H   -5.1011193107   1.5357098195  -0.5173254140
H   -5.3773730135  -0.7797291338   0.1781478002
H   -4.5187137506  -2.6792664591   1.0653870381
H   -2.6224229500   1.5866876795  -2.4082970846
H   -1.6041963779   2.8596749820  -3.0696211330
H   -3.3122787388   2.7647474167  -3.5205583384
H   -3.4019168335   5.0805189131  -2.8743025294
H   -3.4880061285   5.4845355458  -1.1606310927
H   -1.9129062328   5.3002288817  -1.9464296207
H    1.5816062157  -1.3184017536  -2.4700078617
H   -3.2072307945  -4.2263601841   1.8587249891
H    5.6418446152  -2.7140217765   1.1341344740
H    4.0887680391  -4.5415097085  -2.6854802613
H    5.8428045478  -4.7456656992  -2.8598764617
H    5.0807671517  -3.2116067165  -3.3229178983
H    2.1835816159  -0.4845992608   3.0114535923
H    3.1613620544   0.8635017112   2.3636063135
H    3.5636901641   0.1387717954   3.9274835965
H    1.4524988955   0.1327845121   0.6717037338
*