! 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    1.2132929379   1.7669309998   1.7953221009
F    1.0291116792  -4.0391303506  -1.6840489149
F   -0.4209087150  -2.5483268625  -1.1330950219
F    0.7401929692  -3.5333540159   0.3869684150
O    1.2204315457   0.6288220469   2.6952315593
O    1.3184363332   3.0997514734   2.3431862315
O   -0.0014483428   3.3932549382  -0.3932728459
O   -2.6829874954  -2.0594136491   1.2120704071
N   -0.2407092306   1.6071162435   0.9898634824
N   -1.7500086090   2.0005285597  -0.7300399685
N   -3.4169030942   0.6776172632  -1.5465451365
N   -2.1802397423  -0.0282566728   0.3215039492
N   -3.8576572306  -1.4125397686  -0.5620731033
C    2.5789197794   0.3705371153  -0.1954932862
C    1.6407097986  -0.7977071734  -0.0158995937
C    2.4457177310   1.5660860305   0.5327790290
C    1.8678812605  -1.9550780057  -0.9798617026
C    3.6208525782   0.3221098034  -1.1153949379
C    3.2971123792   2.6459897797   0.3425472590
C    0.8089349429  -3.0157799018  -0.8500947365
C    4.4851862660   1.3916700979  -1.3049624671
C    4.3259282664   2.5582267080  -0.5798552675
C   -0.6119260976   2.4070861909  -0.0547434327
C   -2.4697079021   0.8408365213  -0.6382118310
C   -4.0850101315  -0.4690837337  -1.4659687540
C   -2.9019786214  -1.1383161784   0.3087865237
C   -5.1396716218  -0.7274831533  -2.4803590758
C   -1.7267113141  -1.8152422079   2.2425502197
H    1.7199534363  -1.1592347707   1.0102755092
H    0.6184779478  -0.4395009644  -0.1442800224
H    1.8553579416  -1.6120357912  -2.0164209891
H    2.8362459213  -2.4270140452  -0.8021884797
H    3.7763116392  -0.5684648838  -1.7077386925
H    3.1649552202   3.5563578110   0.9090907014
H    5.2837836712   1.3054336738  -2.0298338924
H    4.9913779543   3.3975528971  -0.7269357476
H   -0.8217744755   0.7843504411   1.1951006709
H   -2.0253903876   2.6114984722  -1.4890934370
H   -5.5305253235   0.2008315256  -2.8899262945
H   -4.7136698334  -1.3031993740  -3.3055229220
H   -5.9512042553  -1.3166762592  -2.0584299559
H   -2.0154943782  -0.9628597654   2.8572503499
H   -0.7255928002  -1.6571455769   1.8449802435
H   -1.7209194303  -2.7114922446   2.8560356838
*