! 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    1.9790715997  -1.7628626576   1.3668914761
F    1.6696786729   2.8438902336   1.9461619725
O    1.0925463533   2.1290858194  -0.6901811832
O    2.0487201929  -0.8203554208   2.4691758069
O    2.4646650059  -3.1114875212   1.5501301408
O   -1.5577231856   2.2208856909  -3.0619176491
O   -0.1931301199   0.4591469475  -1.4323827886
O    0.5739080666  -3.1429627782  -0.8399017741
O   -2.5459863476   0.9395536712   2.7739872170
O   -5.4468301580  -0.0552746947  -0.7075987607
N    3.1439903442   0.6695732904  -1.6144371659
N    0.3707782537  -1.7781201862   0.9643844989
N   -1.4305377235  -2.1804333903  -0.4367085352
N   -1.9573784234  -0.6057313628   1.1945663116
N   -3.4433575291  -1.1356225723  -0.5587190650
C    1.7311697430   1.2560335899   0.2263924023
C    2.5723862790   0.2304715685  -0.5058765565
C    2.5733796022   2.1160676035   1.1653320564
C    2.7668093277  -1.0850183023  -0.0723688389
C    3.5306173013   3.0751989325   0.5043823751
C    3.5814234380  -1.9335086812  -0.8083435748
C    4.1816848428  -1.4478287528  -1.9538520365
C    3.9210198371  -0.1394187251  -2.3194636732
C    0.1433427688   1.6117914581  -1.4652609977
C   -0.1084249587  -2.4176754725  -0.1510918732
C   -0.4188727435   2.6622965920  -2.3977330234
C   -2.3070732239  -1.2645422251   0.1002903959
C   -2.7234196381   2.2748644489  -2.2704925861
C   -2.8382815161   0.2646145313   1.6780515450
C   -4.3056457798  -0.2541449495  -0.0743666826
C   -4.0628576887   0.4930105826   1.0728333932
C   -1.2759290026   0.7600871634   3.3918600049
C   -5.7060535749  -0.7846447747  -1.9039258742
H    0.9663508505   0.7668400268   0.8304730553
H    3.1153529458   1.4485248486   1.8368526161
H    4.0444106938   3.6583489831   1.2686108274
H    4.2917626324   2.5343491475  -0.0551855169
H    3.0314659813   3.7638138810  -0.1754915218
H    3.7442473747  -2.9565405837  -0.5017907685
H    4.8245565705  -2.0742699677  -2.5548856266
H   -0.2813638845  -1.1619368881   1.4731126703
H    4.3568370508   0.2771565323  -3.2194567710
H    0.3503079826   2.8809182973  -3.1462034372
H   -0.5868519897   3.5930577521  -1.8394633757
H   -2.9524296925   3.2986689366  -1.9544094484
H   -3.5523517716   1.9110012352  -2.8768472383
H   -2.6537960581   1.6535086939  -1.3730495435
H   -4.7749977608   1.2060758326   1.4615386238
H   -1.0842395648  -0.2829674714   3.6441006285
H   -0.4692005297   1.1511308965   2.7698086799
H   -1.3112621857   1.3406343017   4.3099930875
H   -5.7539984586  -1.8581372418  -1.7203308761
H   -6.6749126088  -0.4378495237  -2.2535811460
H   -4.9566160675  -0.5877476398  -2.6709036350
H   -1.7636956251  -2.6463796954  -1.2707206099
*