! 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 "WATER"
end
*xyz 0 1
S   -2.3218991371  -1.5286177270  -0.5622186851
O   -1.4552353575   1.2615181495  -0.5091844820
O   -3.0063209079  -2.7512215816  -0.1941244368
O   -2.0676042479  -1.2615787119  -1.9655947320
O    1.2282087546   3.5680684851  -1.2783899628
O   -1.4833350315  -1.7070044540   2.2749958444
O    2.9097362169  -0.7344974018  -2.1045925295
O    5.1005064434  -0.4130476768   1.8091588453
N   -0.8004862610  -1.5264098371   0.1180684712
N    0.7065206166  -1.3309590020   1.8791694592
N    2.9344430221  -0.8639138245   1.8547228487
N    1.7566934711  -1.0511615831  -0.1717573685
N    4.0521690366  -0.5570306349  -0.2058324177
C   -3.1623299924  -0.1762038376   0.1876318852
C   -2.6372630253   1.1208915047   0.0969453357
C   -4.3714853282  -0.4217674693   0.8233950740
C   -3.3624172279   2.1678721893   0.6592799731
C   -0.8568556665   2.5513300035  -0.5611985103
C   -5.0864026547   0.6285930027   1.3701436461
C   -4.5752068622   1.9150228520   1.2816781750
C    0.4979846586   2.3680757611  -1.2282884326
C   -0.5967083527  -1.5367323719   1.4664928120
C    1.8370685469  -1.0721684517   1.1556287053
C    0.7708813871   4.4848791659  -2.2512021477
C    2.8914524723  -0.7850618362  -0.7953309512
C    4.0093797830  -0.6145029743   1.1135102857
C    1.7084982125  -1.0199671002  -2.8259315978
C    6.3218594451  -0.1289663359   1.1243838520
H   -4.7558466438  -1.4291917514   0.8930003052
H   -2.9949568562   3.1834650528   0.6165019683
H    0.0000621621  -1.3065209665  -0.4873135134
H   -0.7255389944   2.9552326629   0.4467583493
H   -1.4941646411   3.2349097619  -1.1292912972
H   -6.0300230479   0.4420691842   1.8622032288
H   -5.1242043589   2.7440776750   1.7072914466
H    1.0924808401   1.6649871348  -0.6405609970
H    0.3628645340   1.9465236400  -2.2334296929
H    0.8294130170  -1.3402591330   2.8839411215
H    0.6766815472   4.0175288067  -3.2374373534
H   -0.1922093955   4.9349069555  -1.9924645700
H    1.5072710714   5.2843947137  -2.3207932803
H    1.3548152982  -2.0303867954  -2.6249770510
H    1.9701414337  -0.9341798972  -3.8759124539
H    0.9229355667  -0.2993747555  -2.5992437305
H    7.0658694610   0.0088865308   1.9030655194
H    6.2442965786   0.7821681295   0.5334807641
H    6.6195538260  -0.9567298925   0.4827221168
*