! 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   -1.6041245857   0.3473580741   1.6099736617
O   -2.2274174137   1.2978728746   2.5069407662
O   -1.4513661985  -1.0359224152   2.0273999250
O   -1.6245337278  -2.8686408212  -0.8064162406
O   -0.6404057801   2.8640712001   0.4127030426
O   -0.0106421966  -1.3202285137  -0.7721651620
N   -0.0591307700   0.8410694046   1.2703674711
N    1.4720405756   2.1267262258   0.1001318080
N    3.5207472466   1.5566515045  -0.7235507091
N    2.3803464446   0.0780033733   0.7232584762
C   -2.4865118313   0.3696563866   0.0710880035
C   -2.2844264915  -0.6351310850  -0.8770093957
C   -3.4661396851   1.3333703376  -0.1045671862
C   -3.0900667843  -0.6556809490  -2.0065325388
C   -4.2498508629   1.3092160182  -1.2486265861
C   -4.0629574406   0.3163896219  -2.1949404438
C    0.1956383633   1.9989157087   0.5841208437
C   -1.1741225809  -1.6308482876  -0.7897438720
C    2.4977736410   1.1990735425   0.0400624320
C    4.5134991452   0.6811216182  -0.8302155678
C    3.3563591179  -0.8256669368   0.5988002674
C    4.4607998883  -0.5515854655  -0.1826065458
C    5.6877002493   1.0472992712  -1.6711152547
C    3.1866934833  -2.1046230384   1.3408323946
C   -0.6473178870  -3.9161070084  -0.8159970871
H   -3.6337673477   2.0951977126   0.6422623109
H   -2.9503673453  -1.4234084899  -2.7555001644
H   -5.0114627445   2.0630631649  -1.3894656603
H   -4.6771282087   0.2898796711  -3.0842452377
H    1.6379322187   2.9809636038  -0.4149725832
H    5.2611313197  -1.2697654688  -0.2905004023
H    6.5860945901   1.1155564029  -1.0558540771
H    5.8759999276   0.2809993678  -2.4235349886
H    5.5381712342   2.0004883887  -2.1718222758
H    3.2319189311  -1.9279505494   2.4168237551
H    2.2091362350  -2.5382362475   1.1263393649
H    3.9566581799  -2.8268842887   1.0803142707
H   -1.2084121610  -4.8448460037  -0.8300917605
H   -0.0256555022  -3.8823942624   0.0780594484
H   -0.0165216515  -3.8584789023  -1.7018784952
H    0.6985355181   0.1332359561   1.2807852740
*