! 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    0.7184132640  -1.5403656418   1.7598469918
O    0.3724381283  -1.1215905261   3.0990381634
O    0.6496839362  -2.9243283710   1.3626276350
O    3.1023909985   1.5120795021   0.5893374150
O    0.3822934275  -1.3930198950  -1.1981830519
O   -3.6865047501   1.5940116347   2.5365958583
O   -5.4836686901   1.9737676866  -1.7267144293
N    2.2320480877  -0.9929681279   1.4746651238
N    2.6374664846   1.5330187539  -1.6139421135
N   -0.3309638494  -0.6412580850   0.8206211134
N   -1.4941383663  -0.1406222035  -1.1252429327
N   -2.5738276847   0.7312565234   0.7390582148
N   -3.4814403185   0.9209253754  -1.4287634118
C    3.0559843452  -1.4192934827   0.4071325545
C    3.4760751685  -0.5061438578  -0.5669066200
C    3.0426880334   0.9223590896  -0.4914165320
C    3.5089039216  -2.7312808529   0.3700095704
C    4.3879063393  -0.9216416577  -1.5323174157
C    4.3833404532  -3.1379648642  -0.6246250242
C    4.8383618350  -2.2309034913  -1.5695518968
C    2.3537811179   2.9540924130  -1.5760079237
C    2.2579295445   0.8703233013  -2.8459651191
C   -0.4232019986  -0.7761049003  -0.5364048584
C   -2.5592796311   0.5327317800  -0.5679918451
C   -3.6241211177   1.3768039277   1.2366356114
C   -4.5222998433   1.5643492422  -0.9199998433
C   -4.6597825809   1.8311904257   0.4376844629
C   -2.6334231871   1.1144297110   3.3693043549
C   -5.3768056828   1.6998072568  -3.1209978010
H    2.3608609937  -0.0176362457   1.7395095811
H    3.2031597310  -3.4307545158   1.1346493739
H    4.7566471961  -0.2136629806  -2.2636233657
H    4.7311666338  -4.1623755566  -0.6408400076
H    5.5465411451  -2.5369750844  -2.3277204492
H   -1.0663167493  -0.1020805319   1.2979340956
H    2.9872611503   3.4628993692  -0.8548850413
H    1.3091125378   3.1487745179  -1.3206785045
H    2.5488455929   3.3795794883  -2.5597525799
H    2.9396998819   1.1271719448  -3.6584603464
H    2.2327980609  -0.2074558382  -2.7361500856
H    1.2558192799   1.1939887990  -3.1328012960
H   -5.5146906330   2.3536709351   0.8414991583
H   -1.6741153036   1.5624205626   3.1072880781
H   -2.5575666348   0.0268759436   3.3366666325
H   -2.8971149987   1.4164785861   4.3794118700
H   -4.5017308146   2.1782556666  -3.5610845992
H   -6.2751929220   2.1151031125  -3.5702783481
H   -5.3386583210   0.6287729941  -3.3206249787
H   -1.5393792330  -0.2501788404  -2.1298110067
*