! 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   -2.1970014292  -1.3751206287  -0.5471797995
O   -1.5411994050   1.4805153636  -0.4457686966
O   -2.8162244044  -2.6434766497  -0.2209916636
O   -1.8950861344  -1.0685881210  -1.9319234613
O    0.4056275434   2.5000265672  -2.2962846160
O   -1.4308183161  -1.6253632264   2.3320853746
O    3.0289483503  -0.5566584399  -1.9437739699
O    5.2030145472  -0.5124977183   1.9899029032
N   -0.7163280518  -1.2758312481   0.2052555445
N    0.7708037518  -1.2499585871   1.9883638726
N    3.0207255252  -0.8880691253   2.0026421777
N    1.8494838775  -0.8881328820  -0.0331531455
N    4.1656919092  -0.5224129141  -0.0323650495
C   -3.1585246629  -0.0924417170   0.1766955210
C   -2.7315724745   1.2422659457   0.1078922730
C   -4.3666596568  -0.4334806321   0.7668865461
C   -3.5630852892   2.2248903690   0.6416225727
C   -1.0349234605   2.8102071272  -0.4183525880
C   -5.1831829603   0.5534803157   1.2890635871
C   -4.7741899670   1.8757973907   1.2183249582
C    0.3768186968   2.8255601876  -0.9328476636
C   -0.5355428754  -1.4062468061   1.5493034454
C    1.9177636324  -1.0009374163   1.2903085537
C    1.6532706732   2.7623508093  -2.8881927792
C    3.0006573754  -0.6619875982  -0.6400195145
C    4.1091936457  -0.6410899358   1.2822474920
C    1.8166826210  -0.7463036092  -2.6794864318
C    6.4299763209  -0.2299949228   1.3166736551
H   -4.6720436515  -1.4685669939   0.8207517146
H   -3.2826416967   3.2678637534   0.6119708502
H    0.1035143826  -1.0549097047  -0.3728290710
H   -1.0239455798   3.1920328796   0.6067737152
H   -1.6645918525   3.4699643263  -1.0234354696
H   -6.1256849463   0.2898161103   1.7469185332
H   -5.4035401572   2.6578342367   1.6220236007
H    0.7604498483   3.8401407325  -0.7582168234
H    1.0050704950   2.1449165011  -0.3423673660
H    0.8843184051  -1.3329322462   2.9909299835
H    2.4733275351   2.2198394822  -2.4056050837
H    1.6040817859   2.4510162764  -3.9304421342
H    1.9019236956   3.8298402008  -2.8618039024
H    1.4326146899  -1.7578332052  -2.5511866326
H    2.0830834134  -0.5972871999  -3.7211265534
H    1.0522960007  -0.0217592136  -2.4018566740
H    6.6965238382  -1.0241975595   0.6205424713
H    7.1827084454  -0.1669991691   2.0972520890
H    6.3825944509   0.7185181684   0.7830879142
*