! 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    1.4344473530  -2.3009189645   0.1611535707
O    1.7576862183  -3.4418138032  -0.6665861808
O    1.0062287843  -2.5010978210   1.5328595858
O    2.2377102857   0.1593201529   3.3017956697
O    0.7381775059   0.5201950904   1.6830268797
O   -4.2281962745   2.8385675445  -1.6828174297
O    1.1988748821  -1.1290395086  -2.5471208227
N    0.1899349651  -1.4498613999  -0.5359965334
N   -0.7270653517  -0.0302190483  -2.1270535144
N   -2.0144507581  -0.0770410975  -0.1988184554
N   -2.4804258881   1.4083131549  -1.9623990293
N   -3.8219216569   1.4346603827  -0.0195329295
N   -3.3358634990  -0.0355400836   1.6631952171
C    2.8245094505  -1.1974660134   0.1557819038
C    2.9370193849  -0.1850761306   1.1107690008
C    3.8399651926  -1.4374094931  -0.7557549244
C    4.0942719402   0.5810904534   1.1335410243
C    4.9788917864  -0.6463538674  -0.7339415719
C    5.1050629748   0.3591183039   0.2087931856
C    1.8335360015   0.1821126944   2.0489314349
C    0.2875471369  -0.8989016008  -1.7839519868
C   -1.7800398986   0.4431162259  -1.3859874630
C   -3.0566161404   0.4523950974   0.4612506873
C   -3.4806190421   1.8619247835  -1.2182446376
C   -3.9246892489   3.4128280532  -2.9635540997
C    1.3000174688   0.5733800067   4.2997053063
C   -4.8918139135   4.5460402679  -3.1905905438
C   -2.5901682809  -1.0933185100   2.3009408912
H    3.7571917080  -2.2370951581  -1.4770152238
H   -0.5855081026  -1.1268469757   0.0650814602
H    4.2044993257   1.3714486053   1.8640958530
H    5.7670217362  -0.8267754176  -1.4517702685
H    5.9945988760   0.9738451313   0.2336355650
H   -2.8945870679   3.7734415398  -2.9731286271
H   -4.0215217834   2.6531864306  -3.7415518658
H   -4.1197220351   0.3704813898   2.1473187459
H    1.8193011264   0.4848789855   5.2492332404
H    0.9910505840   1.6075588903   4.1500249199
H    0.4218298353  -0.0717914986   4.3088065021
H   -5.9258227977   4.2004884703  -3.2042437520
H   -4.7923427466   5.3198440035  -2.4287456684
H   -4.6810400584   5.0032426597  -4.1575033643
H   -2.6264917680  -2.0213186181   1.7290870498
H   -3.0359317357  -1.2803676426   3.2736930378
H   -1.5463241157  -0.8187902479   2.4542935816
H   -0.6227873862   0.3893399081  -3.0419892013
*