! 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    1.3645266073   1.8152163526   1.5951097889
F    0.7156096471  -0.9413271973  -1.1862091199
F   -0.2774285611  -2.7413529106  -0.5528693562
F    1.8033616572  -2.7942408602  -1.1056741732
O    1.3818054670   0.9775020587   2.7790742657
O    1.4230844482   3.2515400770   1.7508386710
O    0.1155241269   2.7876405306  -0.9408641755
O   -5.1051758735  -1.4759046198  -1.5739177581
N   -0.0723881619   1.3976326090   0.8477405820
N   -1.6449346319   1.3828528377  -0.8663262987
N   -2.1024538048  -0.2906109782   0.6838682779
N   -3.3981129291  -0.0096202842  -1.2566402910
N   -3.8900552655  -1.7439205705   0.2637275187
C    3.0570357334  -0.0122839732   0.3161453486
C    2.6480641997  -1.1949238821   1.1640720701
C    2.6137836652   1.3144174725   0.4385736198
C    1.2511575350  -1.7865118370   0.9635173431
C    4.0207702193  -0.2514079411  -0.6614864808
C    3.1295144759   2.3348835905  -0.3550811762
C    0.8791563947  -2.0639610598  -0.4653329859
C    4.5296799116   0.7536968962  -1.4679368614
C    4.0889017048   2.0558891309  -1.3116116649
C   -0.4799565014   1.9196767414  -0.3468024067
C   -2.4011705492   0.3246032709  -0.4509033078
C   -2.8788036786  -1.3287523051   0.9995406465
C   -4.1019441843  -1.0481045909  -0.8500646313
C   -2.5501221708  -2.0801859449   2.2388126275
C   -5.4002587773  -0.8172225814  -2.8056141122
H    3.3763594634  -1.9840782393   0.9786148212
H    2.7446765928  -0.9543167352   2.2211344102
H    1.2139958440  -2.7323137980   1.5070603623
H    0.4757119199  -1.1617784415   1.4013983843
H    4.3961596107  -1.2594712874  -0.7821415227
H    2.7890226170   3.3519246903  -0.2311616792
H    5.2788313775   0.5149741865  -2.2111524527
H    4.4851780975   2.8540121314  -1.9239269519
H   -0.6640863119   0.6774017303   1.2833507835
H   -1.9323446726   1.7974180683  -1.7440110954
H   -1.8704136227  -2.9003411718   1.9956721861
H   -2.0572021451  -1.4452487141   2.9717588557
H   -3.4431451925  -2.5198146954   2.6771597272
H   -4.5549150171  -0.8559344623  -3.4920764292
H   -5.6893285398   0.2209887771  -2.6444205591
H   -6.2370527779  -1.3617037570  -3.2340392200
*