! 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   -1.3406505317   0.9626498004  -0.3188928676
F   -3.7703094208   1.3676541642   2.3350687009
F   -4.0364596897   1.8945723775   0.2647751709
F   -5.5529160636   0.7823540705   1.2912787111
O   -1.1435287613   1.7998950575   0.8470382363
O   -1.9139855740   1.4937976020  -1.5315876703
O   -0.3100849146  -0.6662923601  -2.6344530103
O    6.2683966532  -1.1755915690  -1.0917409966
O    3.6283216700   1.1670356947   1.9200636757
N    0.1516189594   0.3340979591  -0.6341210810
N   -1.7295640524  -1.6194958011  -0.0736793078
N    1.8000557703  -0.7497799462  -1.8526854198
N    4.0277464512  -0.9677638293  -1.4710340082
N    2.6866146269   0.2100764674   0.0712076993
C   -2.3164218316  -0.4771691310   0.1858245414
C   -3.5778539073  -0.3675940864   0.7720706471
C   -4.2285525811  -1.5579842687   1.0708771679
C   -4.2326390940   0.9291845686   1.1611298062
C   -3.6188133137  -2.7660375742   0.7848108299
C    0.4773192126  -0.3752040798  -1.7666038750
C   -2.3590971193  -2.7494258363   0.2165617972
C    2.8782227832  -0.4838504928  -1.0379747036
C    5.0881714594  -0.7185027349  -0.7169825331
C    3.7615986181   0.4625538145   0.8123763659
C    5.0240449577   0.0138660750   0.4631245648
C    6.3650540887  -1.9341314908  -2.2935909357
C    2.3424618843   1.6718306788   2.2701726793
H    0.8974958912   0.4877857178   0.0594526365
H   -5.2085465424  -1.5542860084   1.5270866664
H   -4.1122678782  -3.7012933731   1.0060287162
H   -1.8357263026  -3.6683536477  -0.0142916473
H    2.0217137843  -1.2766668905  -2.6874115614
H    5.8976086433   0.2193277122   1.0645000300
H    6.0463172534  -1.3591012813  -3.1630752948
H    7.4175802091  -2.1846929642  -2.3978247433
H    5.7821288291  -2.8538300792  -2.2383346384
H    1.6292552325   0.8680478189   2.4571585409
H    1.9523287156   2.3464193275   1.5073402493
H    2.4880284387   2.2309096283   3.1907617848
*