! 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   -1.8135518973   1.5755736009  -0.1569957252
F   -2.0122949541  -2.3612205542   2.2541177880
F   -0.6536010271  -1.8998612231   0.6607775727
F   -1.1920968168  -0.3909509872   2.1024626206
O   -1.7301524204   2.1538119041   1.1672347260
O   -2.1540314560   2.4140437103  -1.2795447179
O   -0.9274806907  -0.1405546887  -2.3537070598
O    3.2498304043   1.6879280014   1.9506746148
O    5.6855678326  -0.9196222160  -1.0181893998
N   -0.3407780730   0.8496759088  -0.4017599229
N   -4.0132680232   0.4717470703  -0.9195738096
N    1.2223785426  -0.2998979186  -1.6779141590
N    2.2142147524   0.7011321793   0.1705709628
N    3.4495825436  -0.6108618901  -1.3503447955
C   -2.9752453591   0.1816280808  -0.1744103271
C   -2.8290543929  -1.0234463562   0.5143959770
C   -3.8360222333  -1.9648295075   0.3284737436
C   -1.6652889640  -1.4082580991   1.3870362437
C   -4.9220920686  -1.6686343136  -0.4734037466
C   -0.0733761109   0.1309247254  -1.5384277399
C   -4.9783029128  -0.4222231446  -1.0683909132
C    2.3396915080  -0.0510515745  -0.9093667185
C    3.3203502722   0.9318025351   0.8717267072
C    4.5425002869  -0.3823802687  -0.6362273634
C    4.5486189412   0.4055446697   0.5094754124
C    1.9921337468   2.2429007066   2.3259070041
C    5.7040151494  -1.7532324788  -2.1735150135
H    0.4453589643   1.0665358928   0.2286165646
H   -3.7827316613  -2.9327416540   0.8064886924
H   -5.7099919250  -2.3913114329  -0.6285921116
H   -5.8168741124  -0.1327952127  -1.6886161041
H    1.3883181499  -0.8635542460  -2.5015294712
H    5.4474956804   0.5902122616   1.0794551517
H    2.1853266405   2.8315529220   3.2187640383
H    1.5930694906   2.9002637363   1.5524998693
H    1.2647595454   1.4670857678   2.5693245851
H    5.3877030787  -1.2154434714  -3.0672667496
H    5.0757506543  -2.6348639490  -2.0438632600
H    6.7379954304  -2.0664655720  -2.2921286255
*