! 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    1.9974845325  -1.7820249829   1.3345051068
F    1.5481755723   2.7891633182   2.0239980751
O    0.9695440208   2.1099098481  -0.6313758251
O    2.0882967643  -0.8708233768   2.4612806964
O    2.4937287686  -3.1323081835   1.4682610091
O   -1.3717315665   2.1032660644  -3.3234035450
O   -0.0956352573   0.3759088768  -1.5542885781
O    0.5388524931  -3.1199428537  -0.8671765886
O   -2.4651482582   0.9787115347   2.8331585138
O   -5.4125141800   0.0755660138  -0.6316458510
N    3.1041934441   0.7552851043  -1.5804750786
N    0.3797032169  -1.7952411393   0.9705896817
N   -1.4510416501  -2.1527989731  -0.4034196069
N   -1.9251484721  -0.5757690454   1.2443153348
N   -3.4384288230  -1.0596864186  -0.4986426476
C    1.6559157496   1.2480999932   0.2615121434
C    2.5330828793   0.2688266747  -0.4919876648
C    2.4708878408   2.1241279653   1.2097030514
C    2.7510896651  -1.0556220711  -0.0989171004
C    3.3702375598   3.1452073639   0.5608533042
C    3.5737881927  -1.8687288460  -0.8650939023
C    4.1652195643  -1.3372067541  -1.9947929271
C    3.8940024689  -0.0180340590  -2.3109570739
C    0.1086037418   1.5578987631  -1.4825849361
C   -0.1244377884  -2.4054290989  -0.1504263853
C   -0.5577615661   2.6227234395  -2.3240871580
C   -2.3000352905  -1.2200266757   0.1496360277
C   -2.6351457385   1.6434246424  -2.8924331158
C   -2.7776321334   0.3205644761   1.7333377437
C   -4.2704398445  -0.1513525622  -0.0099715925
C   -3.9946559492   0.5921770074   1.1311189747
C   -1.2188364887   0.7280147174   3.4742410700
C   -5.7256039782  -0.6815968879  -1.7973890160
H    0.9165960873   0.7174728053   0.8622524661
H    3.0544723342   1.4659645756   1.8551922598
H    4.1450706714   2.6581873756  -0.0284930548
H    2.8257560008   3.8285793300  -0.0894214774
H    3.8698312584   3.7296900328   1.3335708892
H    3.7502125385  -2.8994035091  -0.5926172806
H    4.8124040933  -1.9356250942  -2.6193333480
H   -0.2591700267  -1.1901271217   1.5081744186
H    4.3301732206   0.4372925438  -3.1919473846
H    0.2249292113   3.2177539097  -2.8037265594
H   -1.0975865924   3.3040433258  -1.6500486599
H   -3.2608506812   1.5364319268  -3.7784051304
H   -2.5777781521   0.6728935001  -2.3957914179
H   -3.1224135241   2.3575788602  -2.2183661598
H   -4.6815991602   1.3271575217   1.5245195611
H   -1.2453296813   1.2963242162   4.4002445986
H   -1.0837792153  -0.3269029672   3.7130176357
H   -0.3810424457   1.0882468569   2.8760206714
H   -6.6901790318  -0.3124929571  -2.1357143746
H   -4.9898584798  -0.5360618616  -2.5888653335
H   -5.8061492709  -1.7462278284  -1.5770978502
H   -1.8027590443  -2.5979645473  -1.2408885929
*