! 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    1.2291111442  -2.7630696253  -0.5674557290
O    0.1635075197  -3.3919540354  -1.3289216801
O    2.2717056761  -3.5912522012   0.0023379536
O    3.5813277302   0.8161142536  -0.6380943220
O    2.3546260170   2.0284740714   0.7730984647
O    2.2470960065  -1.1213867689   1.7095775224
O   -3.6096004995  -0.5937998079  -0.4214856969
O   -2.6836632957   3.3032687244   2.0509601468
N    0.4148104376  -1.9450011148   0.6397622935
N    0.2641810613  -0.0841751936   2.0241248507
N   -1.6932545441  -0.3840880798   0.8044002014
N   -1.2756701882   1.5929230817   2.0228545242
C    2.0067969634  -1.4627940210  -1.5579658953
C    1.1005054516  -0.2783523346  -1.7208158491
C    1.2644309132   0.9363760992  -1.0334650993
C   -0.0228379626  -0.4352436208  -2.5307454778
C    0.2812933743   1.9214607659  -1.1349758211
C   -0.9796617664   0.5598240531  -2.6437430521
C   -0.8350961133   1.7398786349  -1.9312747020
C    2.4392618102   1.3052321472  -0.1905215058
C    1.0590459627  -1.0572528267   1.4683358896
C   -0.9584563516   0.3956884346   1.5866973248
C   -2.8381333855   0.1225491956   0.3742119142
C   -2.4341607718   2.0868573196   1.5901701021
C   -3.2773264331   1.3900631118   0.7394998799
C    4.7568075045   1.0655807790   0.1381853869
C   -3.1994543130  -1.9104596341  -0.7856616215
C   -3.8840896160   3.9540704356   1.6514012353
H    2.2175184768  -1.9468821631  -2.5143197216
H    2.9564996692  -1.2457439471  -1.0818771124
H   -0.1520636706  -1.3545373052  -3.0862333773
H   -0.5749597091  -1.7245664145   0.4438045446
H    0.4075369346   2.8531946252  -0.6013324264
H   -1.8367497903   0.4095456714  -3.2859750912
H   -1.5787797837   2.5211682239  -2.0039750596
H    0.7712932272   0.5605111496   2.6161042106
H   -4.2179579327   1.7731653658   0.3744350822
H    4.9574472770   2.1323001061   0.2243382567
H    4.6708850964   0.6272309441   1.1318604586
H    5.5709522578   0.5873830286  -0.3972247196
H   -4.0064350198  -2.3122153748  -1.3914586734
H   -2.2863165684  -1.8958504143  -1.3804009809
H   -3.0607780077  -2.5462191544   0.0885299278
H   -3.9234411836   4.0930827023   0.5698845726
H   -4.7663597445   3.4041411534   1.9820127281
H   -3.8742370689   4.9282068190   2.1315151327
*