! 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    2.1866245481   1.7683320467  -0.3029474572
O    2.8606796240   0.3012073178  -0.2905141754
O    1.0288765497  -1.6170766264  -0.0464602927
O    2.5449613005   2.3062463652   0.9810249932
O    2.5269292399   2.4400137126  -1.5261037988
O   -1.3556723946   1.1198414144   3.6461104133
O   -4.9046578128  -1.0253905549   1.5635991827
O    0.1356111633   1.0886852033  -2.4546058901
N    0.5710542983   1.4850118840  -0.2391978149
N   -1.4566488905   0.6101340648  -0.9346045772
N   -1.3805731609   0.8786920331   1.3725715634
N   -3.1772550469  -0.2152354574   0.3044980730
C    2.6323429436  -0.5486913259  -1.3737147553
C    1.6733743112  -1.5554270764  -1.2228220723
C    3.3693121714  -0.4069118661  -2.5307942012
C    1.4536267722  -2.4096663491  -2.2995773494
C    3.1460941941  -1.2715811207  -3.5926163613
C    2.1836581812  -2.2603133695  -3.4713324912
C    0.1520298820  -2.7201759761   0.1830184021
C   -0.2110351697   1.0631140692  -1.2972815712
C   -2.0188678185   0.4154014910   0.3106828691
C   -0.2631032184  -2.7138195889   1.6313778736
C   -1.9592242791   0.6837989507   2.5550313777
C   -3.7451629479  -0.3979803904   1.4895501028
C   -3.1759196249   0.0383474771   2.6808887954
C   -0.0808771576   1.7489435472   3.5266624722
C   -5.5126020360  -1.5098938784   0.3677253169
H    4.1217488050   0.3668967612  -2.5998255314
H    0.7134748755  -3.1949883163  -2.2401886342
H    3.7205170180  -1.1686172481  -4.5023317160
H    1.9943195647  -2.9362448141  -4.2942391462
H    0.6635566000  -3.6579631733  -0.0519461786
H   -0.7223125821  -2.6469519852  -0.4710329730
H    0.1456009572   1.3783851742   0.7007157710
H   -2.0162577222   0.2836091674  -1.7117387697
H   -0.7974654225  -1.8054650054   1.9056589139
H   -0.9327948357  -3.5544907555   1.8095713257
H    0.5945048142  -2.8218864456   2.2948957669
H   -3.6489082422  -0.1192085407   3.6388186025
H   -0.1290890240   2.6466681029   2.9107445912
H    0.2043758921   2.0294657762   4.5362864628
H    0.6680938826   1.0620311390   3.1309301249
H   -6.4358749098  -1.9871161012   0.6835903786
H   -5.7459723589  -0.7002256651  -0.3225829566
H   -4.8832130748  -2.2439353175  -0.1339820981
*