! 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   -0.9814255622   1.2940069655  -1.3725186797
O   -1.5562308542   1.2729422742  -2.6993053509
O   -0.5161944141   2.5447769823  -0.8043199595
O    0.2851527391   0.8277591728   1.7792775351
O   -0.6577870415  -1.5346140490  -2.1805762977
O   -6.3141915166  -2.3598930278   1.2553755102
O    5.6348686899  -2.9335932156  -0.0826527191
O    4.2138966578   1.4529957669   0.4471430964
N    0.3576860104   0.3115327673  -1.3293186420
N   -0.9947734774   2.6261540191   2.2923429299
N   -5.1106501733  -1.5325246251  -0.5106768822
N    1.4747623096  -1.7181705834  -1.4732630214
N    3.5519583253  -2.3229999122  -0.7847542442
N    2.8308615326  -0.0943303170  -0.5087360999
C   -2.1231682760   0.5435649672  -0.2435610962
C   -1.9663378287   0.7284516021   1.1274195658
C   -3.1687002511  -0.1918418823  -0.7669273939
C   -4.0913107066  -0.7961617757   0.0862458123
C   -2.8972224919   0.1263901102   1.9605618813
C   -0.7832778727   1.4233405681   1.7405022789
C   -3.9454287514  -0.6308736581   1.4629841031
C   -2.1396335181   3.4564665603   1.9849594433
C    0.1161475380   3.3177939071   2.9110583319
C    0.3197909918  -1.0070489687  -1.6965667755
C    2.6688956301  -1.3478050827  -0.8941668362
C   -6.1089625326  -2.2400371546   0.0657807830
C    4.7104433004  -2.0018932418  -0.2282306244
C    3.9986374494   0.2144724693   0.0466193149
C    5.0067511837  -0.7196317537   0.2191004011
C    5.3488994932  -4.2593024866  -0.5191865043
C    3.1698168785   2.4148807691   0.3080603995
H   -3.2758349796  -0.3035280653  -1.8378761813
H   -2.8092771266   0.2467507667   3.0327112012
H   -4.6371257673  -1.0805790929   2.1560699466
H   -5.1000292096  -1.5595099588  -1.5202002309
H   -2.5225365842   3.9144016588   2.8972328909
H   -2.9459061472   2.8828742201   1.5372839225
H   -1.8656848894   4.2536310801   1.2900964209
H   -0.2665600370   3.9950684411   3.6735711306
H    0.7952690089   2.6175225519   3.3893532484
H    0.6770804376   3.9087558677   2.1814699618
H    1.4207292352  -2.6897949208  -1.7493403872
H   -6.7399007069  -2.7171368678  -0.6958656961
H    5.9547224207  -0.4693897227   0.6726406994
H    5.1642968680  -4.3005424528  -1.5928506975
H    4.4941335399  -4.6834424841   0.0080143779
H    6.2365332175  -4.8420251883  -0.2869542041
H    2.9054444502   2.5759463734  -0.7379683096
H    3.5678792421   3.3407991970   0.7154897896
H    2.2863988162   2.1240629457   0.8756754172
H    1.1970702865   0.6472278091  -0.8361592051
*