! 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
Cl   2.6397703972  -0.7498030393   2.2066996549
Cl  -5.1342697932  -1.2186228770  -2.6779083889
Cl   3.1052424083  -4.6741989274  -1.4318826564
S   -0.6806983277   2.3720100721   1.2392049772
N    2.0051093865   2.9214452831   0.2350530343
N    0.1058582278  -0.0844828914   0.7523944719
N    2.6925773895   2.9549020495   1.3787359999
N    2.4905487322   5.0131807116   0.5177671827
C    1.4913104423   1.6816928407  -0.2771573625
C   -2.0809734662   1.3636484083   1.8107306648
C    0.3652498725   1.1351049001   0.5715887468
C   -2.8456968802   0.7205214507   0.6929799221
C   -3.4806374249   1.4957418323  -0.2732094240
C   -2.9406957892  -0.6637218223   0.6041574485
C    0.8605384928  -1.1162570944   0.2099025025
C   -4.1878849157   0.9086051094  -1.3097961383
C   -3.6479580094  -1.2690831283  -0.4242480858
C    1.8895323706   4.1558808464  -0.2671766826
C    2.0357028337  -1.5694517207   0.8117644107
C    0.3974280986  -1.7982050454  -0.9141704348
C   -4.2616201381  -0.4746322915  -1.3781613745
C    2.7303413359  -2.6606185487   0.3153555648
C    1.0797793138  -2.8862511699  -1.4278376822
C    2.2439231596  -3.3098856041  -0.8062532427
C    2.9626131526   4.2267144395   1.5078195552
H    2.3043905516   0.9617992050  -0.3571112396
H    1.1083576505   1.8577515565  -1.2837834582
H   -2.7052952777   2.0727495397   2.3581580157
H   -1.7190495919   0.6287169152   2.5282984525
H   -3.4219555258   2.5766099898  -0.2265256359
H   -2.4526608617  -1.2856270325   1.3428367335
H   -4.6750599382   1.5242413499  -2.0538016826
H   -3.7093763261  -2.3476400050  -0.4787130584
H    1.3699783783   4.3703015957  -1.1881754091
H   -0.5200319959  -1.4676126577  -1.3835547650
H    3.6397485109  -2.9913937082   0.7976845625
H    0.7014428590  -3.3972594686  -2.3024943648
H    3.5259876661   4.6068175868   2.3458807146
*