! 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    1.4667445763   0.1782199378   2.0082783219
O    1.3367315107   1.4234095095   2.7294437601
O    1.7264642703  -1.0625043342   2.6931268250
O    2.3905364345   1.3762784958  -1.7176367761
O    0.4144176724  -1.8653698566   0.1104323307
O   -5.9470609712   0.2860838342  -0.8839832608
O   -3.2626402054   2.9210608602   1.8361359702
N    2.6290036611   0.4009459195   0.8791421975
N    1.5525865293  -0.3290235745  -2.9268682096
N    0.0076260277   0.0820077490   1.2017713587
N   -1.6247766377  -0.9221161132  -0.1054802230
N   -3.7813942083  -0.3198790294  -0.4984938962
N   -2.4227870793   1.0241252875   0.8825747674
C    3.3118587561  -0.6378792970   0.2056979322
C    3.2052549496  -0.7691591986  -1.1842540788
C    2.3397727143   0.1691223636  -1.9618718911
C    4.1560614873  -1.4783370875   0.9195559209
C    3.9980587230  -1.7095597610  -1.8349554906
C    4.9028550399  -2.4401520199   0.2589369197
C    4.8400573456  -2.5470308589  -1.1221844356
C    0.8129282545   0.5855946197  -3.7732594431
C    1.1917607835  -1.7236122888  -3.0883608446
C   -0.3418440435  -0.9630495357   0.3954931127
C   -2.6481093384  -0.0253394266   0.1106587286
C   -4.7848690188   0.5238359068  -0.3049724166
C   -3.4381849807   1.8615505300   1.0697023937
C   -4.6784054107   1.6613733144   0.4876986799
C   -6.0875365568  -0.8767666001  -1.6950544428
C   -1.9913709375   3.1309808888   2.4458464700
H    2.4861428955   1.2388728444   0.3173880931
H    4.2531801214  -1.3635315782   1.9897186523
H    3.9615696268  -1.7881910104  -2.9140291366
H    5.5580174122  -3.0874965105   0.8266076052
H    5.4481042265  -3.2733727190  -1.6443047832
H   -0.7028956660   0.8031571665   1.3868930044
H   -0.1789710928   0.7961293808  -3.3664608210
H    0.6878576696   0.1341567366  -4.7563500871
H    1.3423427739   1.5252199204  -3.8969838894
H    1.5656685346  -2.3372187469  -2.2776352074
H    0.1041696222  -1.8141579551  -3.0937163453
H    1.5663233164  -2.1194237217  -4.0337815368
H   -5.5048019904   2.3400832259   0.6399308204
H   -5.4103399775  -0.8583548675  -2.5491131915
H   -7.1137971160  -0.8618046255  -2.0526968610
H   -5.9203301032  -1.7903212375  -1.1242505320
H   -1.2034842586   3.2616459532   1.7031648251
H   -1.7312251989   2.3199138400   3.1269946453
H   -2.0884048358   4.0499168873   3.0178731821
H   -1.8664461748  -1.7086058221  -0.6936796709
*