! 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    1.3988010191   0.1454985993   1.9713382655
O    1.2790645685   1.3829839313   2.7077133783
O    1.5151260693  -1.1247492485   2.6426693710
O    2.8598150345   1.5228264903  -1.5443202116
O    0.4106618916  -1.7928879604  -0.0654639451
O   -6.0598575147   0.1272619488  -0.7041779264
O   -3.3221291707   2.8973909172   1.8205548885
N    2.6780716234   0.3201983043   0.9716755846
N    1.9222417702   0.0395626707  -2.9542185818
N    0.0127936463   0.1492519105   1.0376119986
N   -1.6404661903  -0.8675569661  -0.2379881891
N   -3.8438882521  -0.3668775049  -0.4787984746
N   -2.4568505091   1.0428301690   0.8059499407
C    3.3132009532  -0.7359371135   0.2775298174
C    3.3324104518  -0.7459861703  -1.1220463800
C    2.6726337488   0.3542885830  -1.8888554602
C    3.9837285287  -1.7225993899   0.9878032716
C    4.0691811962  -1.7258816268  -1.7797960156
C    4.6783992330  -2.7147207390   0.3146933010
C    4.7360465326  -2.7113951204  -1.0706311413
C    1.4021142302   1.1095100835  -3.7826421655
C    1.3987746268  -1.2774251945  -3.2585402839
C   -0.3479105157  -0.8977085481   0.2354561962
C   -2.6863496838  -0.0175831884   0.0503189901
C   -4.8717346773   0.4262387383  -0.2126550865
C   -3.4969260699   1.8294403734   1.0658223638
C   -4.7641774825   1.5689533253   0.5718693298
C   -6.2017921312  -1.0523331772  -1.4907347161
C   -2.0285289493   3.1624349920   2.3574504148
H    2.6823896263   1.2090568072   0.4741264216
H    3.9880084896  -1.7022186857   2.0680494487
H    4.1278073261  -1.7184612498  -2.8607908330
H    5.1985736422  -3.4766611863   0.8799477098
H    5.3037513423  -3.4659939659  -1.5981627763
H   -0.7004687589   0.8625263779   1.2396078203
H    1.2655267949   0.7357571571  -4.7964599184
H    2.0915222344   1.9483895507  -3.8217447995
H    0.4368596472   1.4691313757  -3.4177421756
H    0.3148198968  -1.2148868963  -3.3709440898
H    1.8127523412  -1.6605672535  -4.1927332320
H    1.6027053572  -1.9880239126  -2.4662127935
H   -5.6096572827   2.2062218713   0.7862985424
H   -5.5946590823  -1.0107640589  -2.3951814517
H   -7.2520783380  -1.0954300677  -1.7672322167
H   -5.9429912912  -1.9481081234  -0.9258277610
H   -2.1308894382   4.0815115187   2.9284322998
H   -1.2875755600   3.3170744542   1.5723467618
H   -1.7001004691   2.3675398761   3.0280485152
H   -1.8834539932  -1.6527006415  -0.8278851387
*