! 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   -1.5982893730  -1.4647797488  -0.0758369539
O   -0.3956238845  -0.8383215978   0.8509227115
O   -1.5965314736  -2.8425366264   0.3518337574
O   -1.3471886958  -1.1268529456  -1.4550290219
N    1.9168610952   2.3112587116  -0.1789410178
N   -0.1952504835   1.2543751434  -0.0572785928
N   -2.9928473166  -0.7893064931   0.4130681503
N    0.0532805672   3.3336673602  -1.0177280401
C    2.4139442709  -1.1496888953   1.2415971359
C    3.0113282786  -2.0650051311   0.1675999700
C    1.7612262367   0.0863011419   0.6916123052
C    1.9922227294  -2.6522261972  -0.7982759216
C    2.4849218175   1.2422190444   0.3571757075
C    0.4015623823   0.2073797085   0.4540100192
C    2.6324465373  -3.5843296331  -1.8155163917
C    0.5972164548   2.2724901178  -0.3945582620
C    3.9564154317   1.3199209845   0.6067558493
C   -1.3689773344   3.5580847543  -1.1470012531
C   -3.3558166524  -0.9962773550   1.8145668029
C   -3.3549663225   0.5321937259  -0.0917888641
C   -2.0256963692   4.0965529319   0.1128188803
H    1.7008235465  -1.7204921805   1.8380020199
H    3.2072527656  -0.8585760618   1.9334420486
H    3.5391323566  -2.8791907570   0.6729169481
H    3.7712211670  -1.5207820625  -0.4016371804
H    1.2265414458  -3.1951988499  -0.2375728876
H    1.4763512012  -1.8473994010  -1.3290035735
H    3.1237296125  -4.4285967656  -1.3281256608
H    1.8927955450  -3.9895185220  -2.5071257749
H    3.3867104549  -3.0644863371  -2.4094071520
H    4.1840540810   1.1744998818   1.6641340110
H    4.3458804319   2.2886061620   0.3041220766
H    4.4979117445   0.5486369157   0.0577763608
H    0.6588603209   4.1311163299  -1.1244663368
H   -1.5085983230   4.2632620597  -1.9655179145
H   -1.8454533269   2.6292908482  -1.4560828654
H   -3.1712002065  -2.0195116218   2.1263809638
H   -4.4234770026  -0.8122568441   1.9079649357
H   -2.8266965591  -0.3124933961   2.4808491125
H   -4.4326608713   0.6310164247   0.0196312243
H   -2.8673869330   1.3322789688   0.4633711921
H   -3.1199733234   0.6265618079  -1.1463600088
H   -3.0968168044   4.2267132870  -0.0467188483
H   -1.6094554513   5.0657785516   0.3901115103
H   -1.8926048975   3.4181022976   0.9560170109
*