! 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   -2.4441049298   0.7428658135  -1.0833076939
O    4.7134167769  -0.1705239323  -0.8530019007
O   -2.8395406775   0.3948982096  -2.4291439154
O   -3.0543189605   1.8737352478  -0.4128127885
O    1.2216836028   2.6875257552  -0.2009155029
O   -0.1349618795  -0.9161923024  -1.8824818599
O   -2.9636313721   0.9727747221   2.9947912526
O   -1.0686130696   1.1847070979   1.8299395003
N    3.2131548702   1.5046742449  -0.3933331732
N    1.4242985329   0.5373615551  -1.1010200277
N   -0.8122883774   1.0973093353  -1.0761840751
N    2.4437171957  -0.3605463073  -1.3159418523
C   -2.6254660422  -0.6952568090  -0.0603621424
C    3.4809710375   0.2557160885  -0.8782532433
C   -2.5592450632  -0.6034148002   1.3328251186
C    1.8705663214   1.7109208988  -0.5203262172
C    0.1237477542   0.1552492289  -1.4002276444
C    4.9632090755  -1.5277723276  -1.2761969965
C   -2.9549456691  -1.8875733692  -0.6844187294
C    4.6099338965  -2.5383296270  -0.2046092841
C    4.1632590227   2.4399730389   0.1658105465
C   -2.8311687177  -1.7377318561   2.0852978636
C   -3.2047113658  -3.0153014561   0.0834618307
C   -3.1429990256  -2.9395171900   1.4641749258
C   -2.1118899094   0.6266725981   2.0534702112
C    4.9648081517  -3.9452703853  -0.6636205747
C   -2.6059163043   2.0857448504   3.8213441445
H   -0.5321829063   1.9481056396  -0.5851887790
H    6.0307281566  -1.5467152698  -1.4904187016
H    4.4277053780  -1.7240000967  -2.2078603519
H   -3.0259766004  -1.9474537830  -1.7608604046
H    5.1528965643  -2.2979060139   0.7125087905
H    3.5441062345  -2.4887173501   0.0271003057
H    3.6323567093   3.3452539157   0.4454565702
H    4.6342281838   2.0233234291   1.0533898397
H    4.9245257355   2.6954825409  -0.5676613376
H   -2.7827577788  -1.6930748380   3.1653726809
H   -3.4540476432  -3.9470558462  -0.4053162044
H   -3.3408821616  -3.8152646329   2.0673024606
H    4.4148906550  -4.2250227507  -1.5638447798
H    6.0300106962  -4.0422231836  -0.8808012103
H    4.7204041954  -4.6747947676   0.1083097248
H   -2.5021288343   2.9969493513   3.2331447476
H   -1.6806234468   1.8945648165   4.3640258647
H   -3.4215988652   2.2036408467   4.5281656424
*