! 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   -2.2801621940  -1.6080181394   0.5342189801
O   -1.4042362775   0.4207938327  -1.3540740350
O   -2.9160415231  -2.1988619420   1.6934132338
O   -2.1538404005  -2.3876325858  -0.6827519341
O    0.7995667581   2.0453944723  -0.4156438103
O   -1.1463964828   0.0856620928   2.7192919860
O    2.5947959538  -1.8822944018  -1.9136830875
O    5.2168953113   0.6911498049   0.6745842132
N   -0.7087560044  -1.2191571876   0.9105595289
N    0.9821328993  -0.0387959998   1.9706278605
N    3.1355399466   0.3175467899   1.3319745876
N    1.7404706106  -1.0387851123   0.0145445485
N    3.9401798680  -0.6117526944  -0.6834198968
C   -3.0803776003  -0.0782262050   0.1868691808
C   -2.5649268552   0.7767677120  -0.7981383422
C   -4.2689796237   0.2088012856   0.8425235282
C   -3.2907181560   1.9202566412  -1.1221179695
C   -0.6741430995   1.3373793940  -2.1615057905
C   -4.9756663466   1.3525334274   0.5155654143
C   -4.4837024212   2.1935103716  -0.4711643562
C   -0.0898392698   2.5017153509  -1.3979220555
C   -0.3625235970  -0.3641226391   1.9157547973
C    1.9831467051  -0.2685413111   1.0706727013
C    1.2765435105   3.1000364836   0.3821761301
C    2.7479444629  -1.1648403039  -0.8288535560
C    4.0733007242   0.1058188163   0.4168763260
C    1.3367535675  -2.5163975734  -2.1505723214
C    6.2958032242   0.5337806655  -0.2465808536
H   -4.6450511531  -0.4572713376   1.6061804303
H   -2.9458742288   2.6017679722  -1.8867555828
H    0.0127861862  -1.4421315244   0.2120333318
H   -1.2877845370   1.7140597082  -2.9846491824
H    0.1230684210   0.7418714314  -2.6052724515
H   -5.9015900167   1.5806144302   1.0240560200
H   -5.0323663372   3.0856623449  -0.7427559837
H    0.4180798221   3.1396330513  -2.1359988027
H   -0.8792565019   3.1202699459  -0.9505535088
H    1.2277004052   0.5685917766   2.7419487047
H    1.7805092338   3.8720498422  -0.2122347676
H    0.4712513642   3.5831373280   0.9484396717
H    2.0000867413   2.6982458515   1.0897596655
H    1.0914360327  -3.2268296476  -1.3614789274
H    1.4518435285  -3.0520819943  -3.0884441053
H    0.5324704664  -1.7878817464  -2.2564534392
H    7.1222635473   1.1000923764   0.1738010479
H    6.0454952489   0.9352973121  -1.2279795695
H    6.5878223718  -0.5110722046  -0.3465260001
*