! 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    1.7887250185  -0.8971171393  -1.4825940576
O    2.2566636032  -2.1539300970  -2.0189378018
O    1.8192838975   0.2803512619  -2.3192851502
O    2.0840584491   2.7178901596   1.4700444518
O    0.7304537509   1.7562371787  -0.0303496953
O    0.6232385517  -2.7728729747   0.4252985610
O   -3.0025705001   1.7248103738  -2.0267119545
O   -5.7121125243  -0.4161818651   1.0731167994
N    3.6158764314  -1.3581512738   0.5380383361
N    0.2174538770  -1.0477375493  -0.9922405972
N    4.1627165818  -0.8090034944   1.6130155041
N   -1.4522040799  -1.8873589758   0.3851812025
N   -2.2048150578  -0.0650355309  -0.8462187748
N   -3.5801894042  -1.1645020818   0.7250361234
C    2.6698761504  -0.5607401694   0.0086238096
C    2.6105666492   0.5820940822   0.7948599259
C    3.5752025511   0.3570214180   1.7815625256
C    4.0752785225  -2.6739098170   0.1271883440
C    1.7061419720   1.7276091195   0.6808193147
C   -0.1497568543  -1.9567522769  -0.0347556905
C    1.2636780266   3.9016148210   1.4999895719
C   -2.4518354353  -0.9906822466   0.0637882217
C    1.9389927800   4.9068604280   2.3962665824
C   -3.1928099111   0.7819253426  -1.1205881380
C   -4.5541149056  -0.3093961380   0.4442513240
C   -4.4224194493   0.7110324509  -0.4897044183
C   -1.7453772042   1.7989125946  -2.6977480303
C   -5.8839074632  -1.4505761675   2.0394614327
H    3.8500249214   0.9919500120   2.6080215950
H   -0.4599410670  -0.3079593705  -1.2343928966
H    4.5974070509  -2.6263454843  -0.8236617824
H    3.2446344005  -3.3678673354   0.0619857016
H    4.7635837568  -3.0158605165   0.8915479413
H    0.2719956958   3.6438938261   1.8762593027
H    1.1523835522   4.2950124876   0.4883658630
H    1.3263954385   5.8069221439   2.4401029351
H    2.0523609922   4.5317659132   3.4133477765
H    2.9200135116   5.1904573551   2.0153750258
H   -5.2241001570   1.4005829559  -0.7093051329
H   -0.9333632336   2.0133682250  -2.0043421651
H   -1.5309468296   0.8855234395  -3.2529927410
H   -1.8358090434   2.6231676543  -3.3994628231
H   -6.8917001737  -1.3252321841   2.4250339450
H   -5.7930413532  -2.4393511735   1.5909878946
H   -5.1729047442  -1.3593965888   2.8597290196
H   -1.6974524729  -2.5663974188   1.0938836224
*