! 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   -4.1660888380   0.4229488015  -1.4508470349
S   -0.8740978657  -0.5954249977  -1.0186412178
O   -3.7541053475  -0.7851601658  -2.1542892013
O   -5.5792355142   0.5747947970  -1.1151753034
O   -0.9066940940  -2.0424422484  -1.0360859936
O   -1.0959703094   0.1692554414  -2.2239550802
O    0.2213935411   2.0117490203  -0.2822832875
O    3.7350371119  -3.1114187690   0.5925608812
O    6.3905514101   0.4021168479   2.0583958283
N   -1.4197059970  -0.1218935811   1.4778564703
N    0.6161773607  -0.2177546275  -0.4091271259
N    2.2116176719   1.2340201189   0.4491865584
N    2.9471886851  -0.9694749369   0.5255182301
N    4.2964614231   0.8213920505   1.2545318192
C   -3.2688700575   0.4623033392   0.0999803530
C   -3.6595985716   1.9020835839  -2.3237387022
C   -1.9772421900  -0.0154982597   0.2962044533
C   -3.9646191700   0.8954354183   1.2210035749
C   -4.1229120524   1.8440653275  -3.7672242659
C   -3.3636092144   0.8173422782   2.4638938165
C   -2.0923749368   0.2771400554   2.5476232718
C    0.9632492802   1.0712967785  -0.0991994764
C    3.1886132643   0.3101438124   0.7526563989
C    3.9232912831  -1.8245858644   0.8144698938
C    5.2576815476  -0.0426403097   1.5480898014
C    5.1353067437  -1.4122849196   1.3417646713
C    2.4955463778  -3.5444027761   0.0377021126
C    6.5428969048   1.8004514506   2.2867822551
H   -2.5783831134   1.9917825061  -2.2497611773
H   -4.1135534552   2.7309376728  -1.7791168034
H   -4.9701487263   1.2820481693   1.1287661564
H   -3.6498645156   1.0277433563  -4.3101496824
H   -3.8397034643   2.7755300214  -4.2555669415
H   -5.2044520859   1.7436429555  -3.8487864857
H   -3.8803717103   1.1509618964   3.3518652731
H    1.2522489749  -0.9729341263  -0.1201852472
H   -1.5955592483   0.1633749712   3.5023838456
H    2.4502454628   2.1939272124   0.6619667408
H    5.9292609858  -2.1059657542   1.5771024120
H    2.3147645026  -3.1028277246  -0.9430976921
H    1.6581777976  -3.3305933001   0.7033607306
H    2.5850707630  -4.6215472653  -0.0753194382
H    5.8041530119   2.1772785968   2.9943572336
H    6.4764701370   2.3710974512   1.3603526287
H    7.5367544410   1.9207974510   2.7100072557
*