! 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    1.9937622699  -1.7823228983   1.3343506490
F    1.5519374733   2.7938862530   2.0140720489
O    0.9860465487   2.1123499281  -0.6392378819
O    2.0846666141  -0.8718609161   2.4613701778
O    2.4852263725  -3.1335589998   1.4694607533
O   -1.3781092636   2.1159315928  -3.3124618219
O   -0.1088302137   0.3860973723  -1.5420165173
O    0.5410562742  -3.1059886539  -0.8778995072
O   -2.4735282307   0.9727997043   2.8345388191
O   -5.4249207196   0.0607917859  -0.6245681233
N    3.1164526736   0.7498714346  -1.5800279158
N    0.3769921478  -1.7903021223   0.9656152930
N   -1.4529237281  -2.1492900599  -0.4090596044
N   -1.9304646480  -0.5775318728   1.2427334294
N   -3.4453146184  -1.0652689262  -0.4976517559
C    1.6638234735   1.2474705538   0.2573038068
C    2.5406020305   0.2659021077  -0.4927828959
C    2.4769265239   2.1204493873   1.2101970040
C    2.7548086331  -1.0582179044  -0.0972518536
C    3.3887631011   3.1332704918   0.5657986194
C    3.5804549592  -1.8732507379  -0.8581615023
C    4.1783156798  -1.3442133720  -1.9854842816
C    3.9093535113  -0.0254854665  -2.3052943544
C    0.1149430396   1.5651335603  -1.4831521635
C   -0.1249991957  -2.3974019270  -0.1578593896
C   -0.5327811947   2.6315199429  -2.3372573049
C   -2.3049154286  -1.2218660155   0.1480474627
C   -2.6438109420   1.6963360278  -2.8481122914
C   -2.7858526902   0.3139605380   1.7350870731
C   -4.2807691961  -0.1621861794  -0.0051658153
C   -4.0063244010   0.5797734878   1.1371904820
C   -1.2202833905   0.7341064027   3.4664757802
C   -5.7326241936  -0.6907200542  -1.7952639001
H    0.9193206645   0.7190111131   0.8534215002
H    3.0501922454   1.4597159780   1.8622945512
H    4.1692466814   2.6388166608  -0.0095199175
H    2.8554444001   3.8134121663  -0.0970453284
H    3.8802577597   3.7222117971   1.3401458859
H    3.7533390962  -2.9035677064  -0.5820316047
H    4.8283341300  -1.9443805883  -2.6053781085
H   -0.2633131381  -1.1868392509   1.5037646208
H    4.3488119717   0.4281138750  -3.1854983916
H    0.2602719771   3.1908368572  -2.8416764585
H   -1.0413576989   3.3433958933  -1.6712764527
H   -3.0957247624   2.4299767582  -2.1709852625
H   -3.2922421209   1.5976989382  -3.7184416228
H   -2.6013603439   0.7296961163  -2.3424773702
H   -4.6955603910   1.3110441417   1.5334992625
H   -1.2447239826   1.3035434964   4.3918247019
H   -1.0740615308  -0.3192354405   3.7058786472
H   -0.3904711479   1.1010077894   2.8612012355
H   -4.9944235673  -0.5395699234  -2.5834131433
H   -5.8115513740  -1.7567026447  -1.5807916539
H   -6.6968616088  -0.3219473494  -2.1349362177
H   -1.8042915647  -2.5921222790  -1.2478311952
*