! 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   -1.0928540410   2.0859639504  -0.3619941605
O   -1.5885337555  -1.0029502466  -2.5304179955
O   -1.7604527407   2.4357604979   0.8684414248
O   -0.3964867348   3.0857689032  -1.1387501905
O   -1.1939087154  -0.5542056004   1.0006804292
O    4.3731978910   2.0471712153  -0.3107016841
O    5.3300739726  -1.4649253492   2.5643715131
N   -2.1848768092   1.3713115283  -1.3530456841
N    0.1153252243   0.9695526390  -0.0524584300
N    1.0438047846  -0.7815202951   1.1643871417
N    2.7000591734   0.6548513232   0.3936131775
N    3.1800044439  -1.1344123773   1.8575709413
C   -2.0987126120  -2.9199442556  -1.2707586767
C   -0.6951747371  -3.4704987389  -1.3688385801
C   -1.7115277987  -3.9170521940  -2.3434642028
C   -2.3028047385  -1.5187094678  -1.6818504599
C   -3.3957349401  -0.7436996926  -1.0401847913
C   -3.3021456104   0.6465772549  -0.8721733317
C   -4.5445438631  -1.3942442274  -0.5956977642
C   -4.3340374503   1.3436747108  -0.2616523790
C   -5.5746063924  -0.6962534254   0.0126801956
C   -5.4614930718   0.6738057483   0.1881592354
C   -0.0878363738  -0.1388118090   0.7226926986
C    2.3670001522  -0.3914322880   1.1293601023
C    3.9836396774   1.0020610013   0.3988269467
C    4.4564102027  -0.7763801003   1.8493875893
C    4.9357608664   0.3073753458   1.1238085512
C    3.4010110887   2.7880702818  -1.0451720277
C    4.8745452639  -2.5617704690   3.3526410690
H   -2.7026305509  -3.2904821114  -0.4553388645
H    0.0775676568  -2.7899936527  -1.7023758133
H   -0.3975931659  -4.1506033398  -0.5826041100
H   -2.1291724179  -4.9098313191  -2.2454098264
H   -1.6525240109  -3.5456318510  -3.3583608230
H   -4.6470525915  -2.4618782763  -0.7348878042
H   -4.2679965734   2.4171433914  -0.1560817351
H   -1.7472568406   0.9544211610  -2.1728488208
H   -6.4593095886  -1.2207868352   0.3460014153
H   -6.2591812185   1.2307927180   0.6603656787
H    0.8558000936  -1.5948698585   1.7354867453
H    5.9776986858   0.5913628695   1.1299329054
H    3.9528529248   3.5779525801  -1.5467208503
H    2.6596892487   3.2413296640  -0.3866030062
H    2.9057389367   2.1719595455  -1.7954934014
H    5.7575682506  -2.9464858711   3.8551509980
H    4.4419420828  -3.3496908353   2.7371798363
H    4.1472463924  -2.2469275177   4.1002417959
H    1.0875909766   1.2625591980  -0.2177190887
*