! 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   -0.5423520589   1.8914268055   1.3185645910
S    4.9861611060  -0.2031458458  -0.6571674630
O   -1.7478367232   2.5955209319   0.9228961065
O    0.0940099618   2.2014851163   2.5783334823
O   -1.6760399144   3.1092903231  -2.2624132110
O    5.9924077217  -1.0552304058  -0.0396747274
O    5.1597131133   0.2197601375  -2.0412599357
O   -1.7488285262   0.9610348070  -1.6396600723
O    1.0495623935  -0.5382314786   1.8733513250
O   -3.3708152264  -5.5129628031   0.5655948794
O   -4.9784734349  -1.1768372903   0.1890096143
N    4.8303175347   1.1181654108   0.3334970330
N   -0.9833839430   0.2909077467   1.2935722838
N   -0.6095403012  -1.9958851479   1.4155700041
N   -1.9875167828  -3.7498175874   0.9938568885
N   -2.8042251191  -1.5460304184   0.7906252313
C    0.6574759704   2.0653358328   0.0230642969
C    2.9535716304   2.3597331323  -0.6151290786
C    4.4082166655   2.3906836088  -0.2379759019
C    1.9924022143   2.1497548660   0.3698049841
C    0.2423413753   2.2063472511  -1.3027225418
C    2.5469781463   2.5042957451  -1.9316970206
C    1.2018773389   2.4432525038  -2.2725960225
C   -1.1767121205   2.0161862620  -1.7295024103
C    3.4194390993  -1.0219209700  -0.5371363410
C   -0.1041294582  -0.7248962381   1.5532025139
C   -1.8622973876  -2.4370015384   1.0482339720
C   -3.0263221133   3.0518103338  -2.7310441070
C   -3.1800437734  -4.2090758985   0.6439430085
C   -3.9978389617  -2.0210065475   0.4465048848
C   -4.2554949114  -3.3784195023   0.3514728927
C   -2.2842708537  -6.3862463392   0.8597193029
C   -4.7258659061   0.2239895016   0.2649264444
H    4.5698553559   3.1344677257   0.5423045146
H    5.0166831643   2.6911803135  -1.0938951852
H    2.2979534659   2.0503446964   1.4024760295
H    3.2820955106   2.6662891013  -2.7094013337
H    0.9093107837   2.5565584162  -3.3081141052
H    5.6188504338   1.1865330583   0.9669853477
H   -1.9243847119   0.0398831191   0.9589255023
H    3.2074058854  -1.2523076351   0.5027597890
H    3.4890243018  -1.9419347995  -1.1172309037
H    2.6328880678  -0.3973998786  -0.9529986129
H   -3.2376181899   4.0317940193  -3.1483680725
H   -3.7164059424   2.8546790453  -1.9104378122
H   -3.1508374681   2.2935604357  -3.5033608109
H   -5.2243534801  -3.7636812911   0.0690287178
H   -2.6715683874  -7.3923546166   0.7213727284
H   -1.9416280307  -6.2727199811   1.8884020217
H   -1.4443965757  -6.2296240256   0.1825994022
H   -4.4239516315   0.5277916438   1.2680731474
H   -3.9732457401   0.5320399527  -0.4601203136
H   -5.6693465189   0.7060568866   0.0221205520
H    0.0587042751  -2.7308248553   1.6065389485
*