! 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   -0.8998677561   2.0599434685  -0.7436160271
O   -3.0169453436  -0.8112398459   0.6467424494
O   -0.9616432177   3.1462889174   0.2061537563
O   -0.4378512563   2.2703784153  -2.0930059317
O   -0.0982858563  -0.7231893818  -1.4646618957
O    2.8829298898   2.2763027645   3.1838737407
O    5.4899574752  -1.4567849991   2.2851991875
N   -2.3928035078   1.3874335031  -0.8114009985
N    0.1041332190   0.9683295075   0.0332149756
N    1.5753460281  -0.8320376919   0.0433173393
N    2.2020971910   0.7479675646   1.6288195390
N    3.5219984746  -1.1524017228   1.1710068821
C   -2.5910436740  -2.8843022422  -0.3725050826
C   -3.2470177548  -3.7343094753   0.6965904113
C   -1.8114532032  -3.4048024741   0.8107026684
C   -2.9144281108  -1.4433372685  -0.3933164491
C   -3.1161377856  -0.7803482564  -1.7077726905
C   -2.8342276918   0.5832366019  -1.8874729568
C   -3.6025463368  -1.5097623683  -2.7904993875
C   -3.0261940709   1.1739826098  -3.1283667107
C   -3.7925437736  -0.9186322948  -4.0281423675
C   -3.4922275544   0.4238676304  -4.1965260032
C    0.4857995913  -0.2182327883  -0.5307369505
C    2.4658762357  -0.3807360179   0.9932339712
C    3.0956773565   1.1522066939   2.5262681269
C    4.4041559915  -0.7376428972   2.0685305040
C    4.2482755562   0.4348402478   2.7991820684
C    1.7054148373   3.0295239753   2.9053059411
C    5.6889382224  -2.6479868358   1.5296323432
H   -2.3961878867  -3.3618962765  -1.3221123280
H   -3.9439260879  -3.2362100262   1.3586325318
H   -3.5333231268  -4.7359292691   0.4045643197
H   -1.0837657618  -4.1762005485   0.5969615220
H   -1.5062439856  -2.6816786711   1.5559886535
H   -3.8512255866  -2.5552814562  -2.6667366095
H   -2.8305356648   2.2291074177  -3.2569502761
H   -2.7230381622   1.0765432240   0.1006637540
H   -4.1752049225  -1.5033116148  -4.8536838527
H   -3.6372661998   0.8988134293  -5.1576878184
H    1.8254370318  -1.7129319132  -0.3867415876
H    4.9760782649   0.7648454507   3.5260626651
H    1.6859246805   3.3817990107   1.8731697938
H    1.7448378570   3.8903483940   3.5675641345
H    0.8004333640   2.4603894059   3.1206514599
H    4.9060514064  -3.3824968437   1.7192596640
H    6.6432003330  -3.0493198928   1.8610522844
H    5.7386013264  -2.4450158952   0.4596204278
H    0.6676443398   1.3249569887   0.8158422547
*