! 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    1.7713018002   0.8794949113   2.3199641857
O    2.7070856877   1.9632402584   2.4906231582
O    1.3289322286   0.1263625128   3.4718775227
O    3.8139194895   0.0422067520  -1.1813619246
O    1.2907064832   2.4882711392  -0.1247305501
O   -4.1263352054  -0.8236619820  -2.1541116738
O   -3.1167477972  -1.2172116886   2.3565633266
N    2.4272471087  -0.1305609262   1.1925315035
N    2.3740610380   0.6249143374  -2.8064209456
N    0.3427917656   1.4126808062   1.6409163622
N   -0.8417883973   1.7666790018  -0.3292954197
N   -2.5046914339   0.5020185421  -1.2369528214
N   -1.9975456654   0.3023321670   1.0597288125
C    1.5953057802  -0.9485152436   0.3963150641
C    1.6551130120  -0.8778476837  -1.0060964040
C    2.6808205979  -0.0168362184  -1.6707349170
C    0.6956865037  -1.8153629569   1.0067932538
C    0.8323825780  -1.7188671925  -1.7519365042
C   -0.1530055560  -2.5996274066   0.2428142888
C   -0.0821918022  -2.5599835932  -1.1402507496
C    3.4285717951   1.3673985088  -3.4742040608
C    1.0341244896   0.9649051583  -3.2453953200
C    0.3332307715   1.9266140040   0.3632476957
C   -1.8245139064   0.8050027584  -0.1494275700
C   -3.4203706192  -0.4482644614  -1.1016503748
C   -2.9138345332  -0.6550181758   1.1776992715
C   -3.6750735762  -1.0863816612   0.1056586317
C   -3.8589646076  -0.2210535641  -3.4190092171
C   -2.3589247142  -0.7759106234   3.4802380507
H    3.2194065046   0.2758098131   0.6977578757
H    0.6714497510  -1.9005279987   2.0839469980
H    0.9055508902  -1.7211697192  -2.8313289456
H   -0.8543455623  -3.2591581553   0.7357094808
H   -0.7213574410  -3.1903468457  -1.7423498013
H   -0.5115293484   0.9148471514   1.9306926690
H    3.1226390759   1.5567285246  -4.5007262127
H    4.3549781010   0.8002987828  -3.4984126468
H    3.6164562027   2.3280396345  -2.9903706889
H    0.9093542825   2.0490809010  -3.2349033969
H    0.8592301416   0.6147208417  -4.2624204674
H    0.2738105122   0.5301967603  -2.6077484425
H   -4.4180098324  -1.8641556458   0.2030433973
H   -4.0698157291   0.8476491180  -3.4090098032
H   -4.5265306645  -0.7102979641  -4.1225184235
H   -2.8279522286  -0.3828982784  -3.7319852232
H   -2.7372430338  -1.3383828988   4.3288677077
H   -2.4948586297   0.2885531317   3.6690844984
H   -1.2976429137  -0.9962761721   3.3627814901
H   -0.8223000565   2.1711179380  -1.2565590076
*