! 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    1.9447443374   1.8514967615  -0.4807220425
O    2.7283561387   0.4629276572  -0.2191619764
O    0.9834537421  -1.5273549395  -0.1873705622
O    2.2448912354   2.6187811245   0.6961642717
O    2.2404172643   2.3182045277  -1.8048558611
O   -1.5189578189   1.5097336786   3.5876234509
O   -5.0840640194  -0.8694956155   1.8064833205
O   -0.0302786480   0.6387397535  -2.4509057481
N    0.3522474665   1.4667975839  -0.3506655177
N   -1.6251209520   0.3835018859  -0.8792631780
N   -1.5488136563   0.9694531789   1.3691639186
N   -3.3588509485  -0.2336592221   0.4565039565
C    2.7983453104  -0.4987466547  -1.2193945082
C    1.8987625787  -1.5680141624  -1.1675902376
C    3.7774795254  -0.4136979253  -2.1868442699
C    2.0089938036  -2.5597857876  -2.1368595680
C    3.8787315992  -1.4112013675  -3.1464480039
C    2.9913723613  -2.4741137849  -3.1151054264
C    0.0974353807  -2.6269653172   0.0014121530
C   -0.3920358222   0.8171804186  -1.3139861298
C   -2.1960559088   0.3842647631   0.3751442982
C    0.7620427402  -3.8152643570   0.6611243479
C   -2.1270450725   0.9385352728   2.5666678192
C   -3.9240807223  -0.2599198548   1.6554027564
C   -3.3487855475   0.3233315393   2.7790919495
C   -0.2558958976   2.1374276713   3.3784468291
C   -5.6827645952  -1.5015414788   0.6783898734
H    4.4658034831   0.4213450536  -2.1831983130
H    1.3358864077  -3.4057160405  -2.1475630095
H    4.6444801843  -1.3538931140  -3.9075022392
H    3.0583131084  -3.2583759022  -3.8575594905
H   -0.3815280171  -2.9035315509  -0.9423206940
H   -0.6859331594  -2.2431350771   0.6538049080
H   -0.0588136456   1.4831709213   0.5996407387
H   -2.1762597814  -0.0713689797  -1.5957373954
H    0.0120678362  -4.5871745008   0.8384882412
H    1.5505638775  -4.2576047642   0.0522815258
H    1.1893149698  -3.5378945215   1.6251454372
H   -3.8194727604   0.2941666841   3.7509063695
H    0.5024664653   1.4193441775   3.0635604389
H   -0.3237122708   2.9518626848   2.6565719805
H    0.0319086823   2.5469597546   4.3429990630
H   -5.9058728874  -0.7875946565  -0.1143781948
H   -5.0514660449  -2.2958455319   0.2793434221
H   -6.6111431590  -1.9329520726   1.0434970795
*