! 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    1.8763667748  -1.7855208555   0.8763408532
O    1.8093214656  -1.4039815686   2.2680292744
O    2.3947038615  -3.0866276747   0.5241910591
O    1.4279734060   2.8225426693   0.0406248010
O    0.6349156407   1.1319559881   1.2774839132
O    0.9292516277  -2.0135018411  -1.8649074740
O   -2.9873013701   0.1542829847   2.5454076864
O   -4.8702733043   1.4526782273  -1.4918068168
N    3.8657911397  -0.8085733105  -0.7696956258
N    0.3363075700  -1.6195277364   0.2900282720
N    4.3268491228   0.2978575144  -1.3368862360
N   -1.1006493552  -1.1114535260  -1.4682977750
N   -2.0410146391  -0.5130190252   0.5714265461
N   -2.9868917262   0.1566150103  -1.4852729700
C    2.7741442865  -0.5592877069  -0.0248710394
C    2.5163034346   0.8027712826  -0.1189776224
C    3.5281690592   1.2740012747  -0.9620560762
C    4.5400495668  -2.0625771190  -1.0608019083
C    1.4284973092   1.5764151205   0.4833499027
C    0.1071008558  -1.6155349744  -1.0654075746
C    0.3901164003   3.7096524173   0.4996850992
C   -2.0829908451  -0.4592928975  -0.7474911963
C   -0.9189318715   3.4774956633  -0.2180522515
C   -2.9871542460   0.1559074514   1.2243004360
C   -3.9329734045   0.8062704302  -0.8205537007
C   -3.9874612459   0.8521753069   0.5672959000
C   -1.9677512359  -0.5611295343   3.2411397301
C   -4.8299029213   1.4507242947  -2.9176521052
H    3.7042510066   2.2820470116  -1.3002227251
H   -0.3732085188  -1.1742923037   0.8903224628
H    4.8816827590  -2.5440282450  -0.1506396282
H    5.3998405468  -1.8175252320  -1.6731588493
H    3.8861995585  -2.7289457549  -1.6144385950
H    0.7738900752   4.7041416957   0.2827480433
H    0.2748833685   3.6226017678   1.5804506388
H   -0.7981558044   3.5413594601  -1.2992814270
H   -1.3613441269   2.5130707230   0.0287338403
H   -1.6266177950   4.2496082073   0.0843555472
H   -4.7578896948   1.3919775434   1.0976630935
H   -2.1923531908  -0.4385141663   4.2967435235
H   -1.9816915765  -1.6232757995   2.9976525301
H   -0.9797753187  -0.1469845093   3.0413635859
H   -3.9157368634   1.9075628896  -3.2952595906
H   -4.9253092463   0.4441305252  -3.3228706549
H   -5.6823508613   2.0450879327  -3.2338890580
H   -1.2205266058  -1.0861326396  -2.4729120792
*