! 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   -2.4431503381   0.7924273664  -1.0185971849
O    4.7091961326  -0.2750502647  -1.0988976235
O   -2.8585798883   0.5611287345  -2.3830403273
O   -3.0070097522   1.8926601628  -0.2611115810
O    1.2946424033   2.5725203098  -0.0910132384
O   -0.1976280514  -0.8887512260  -1.9426482708
O   -3.0510701422   0.8780193248   2.9441053998
O   -1.0447060363   0.9844587698   1.9625349345
N    3.2571081056   1.3814375810  -0.4557364595
N    1.4208794582   0.4766168120  -1.1224587646
N   -0.7988282712   1.0867753469  -0.9948494478
N    2.4145154628  -0.4186499630  -1.4419555810
C   -2.6668728400  -0.7041107287  -0.0975844242
C    3.4823622715   0.1608809965  -1.0276041480
C   -2.5921754934  -0.6957073359   1.2960034113
C    1.9129491049   1.6091797929  -0.4995800113
C    0.1029665428   0.1437016376  -1.4030610164
C    4.9195478200  -1.6088327383  -1.6121410068
C   -3.0232187514  -1.8488693711  -0.7918275768
C    4.6075165991  -2.6782536165  -0.5876279304
C    4.2484272659   2.2748580925   0.1002420292
C   -2.8780856678  -1.8670189552   1.9827741256
C   -3.2910605967  -3.0143587358  -0.0902659585
C   -3.2164642503  -3.0226940062   1.2921794931
C   -2.1374533671   0.4935812107   2.0797036436
C    5.4156149563  -2.5541912950   0.6946448263
C   -2.7188895009   1.9753111015   3.8016219513
H   -0.4843865258   1.8989407530  -0.4602386198
H    5.9750113343  -1.6239761415  -1.8800063137
H    4.3353452607  -1.7439561771  -2.5243221367
H   -3.1008651611  -1.8408168512  -1.8692930545
H    3.5380172996  -2.6923979864  -0.3670394364
H    4.8275805310  -3.6332208817  -1.0723856388
H    3.7462009641   3.1715797718   0.4511631976
H    4.7578777229   1.8090771385   0.9410730200
H    4.9754244153   2.5572702359  -0.6577126070
H   -2.8245391814  -1.8862119310   3.0632221199
H   -3.5642152813  -3.9104042895  -0.6300911273
H   -3.4263338368  -3.9299431710   1.8422214534
H    5.2029560615  -3.3874575280   1.3648923215
H    6.4886418981  -2.5612868474   0.4930871297
H    5.1868887692  -1.6376581185   1.2401519050
H   -3.5943098050   2.1410677080   4.4223121944
H   -2.5085345639   2.8755392324   3.2250140256
H   -1.8642690038   1.7389272394   4.4347848728
*