! 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   -1.9933210259   0.8054180583  -1.2834351042
O   -2.6311054252   2.0151692672  -1.7517247075
O   -1.8733830285  -0.3286414500  -2.1735339104
O   -1.0237313194   2.7263013016   0.6990523523
O    5.5764032585   1.1672647198   1.0839561760
O    3.1043811875  -1.0141702703  -2.1829038579
N   -3.8276854809   0.9072640646   0.7820134184
N   -0.4438610308   1.1379502723  -0.8124673893
N   -4.2994242388   0.2021278607   1.7936343537
N   -1.7741498241  -3.1912190882   1.1322904521
N   -0.4416336790  -1.8202234540   0.0463117599
N   -0.6535172363  -3.7547124854   0.7733937089
N    1.1461230176   2.1206806503   0.5681656514
N    0.1511764691  -2.9651486046   0.1267525734
N    3.3577975102   1.6565318688   0.8273026224
N    2.1073605012   0.5358746416  -0.8305577636
C   -2.8000045672   0.2675992380   0.1796541115
C   -2.6037033425  -0.9265259558   0.8563159573
C   -3.5798505410  -0.9002262520   1.8565472177
C   -1.6216049539  -1.9686267167   0.6627101107
C   -4.4422250602   2.1897408274   0.4840637550
C   -0.1660225184   2.0406074406   0.1801633902
C    2.2488314978   1.3967592110   0.1609064585
C   -0.3342712106  -5.1356212356   1.0603934040
C    4.4292431249   0.9688731813   0.4572798727
C    3.1914680329  -0.1431187083  -1.1923144827
C    4.4144370508   0.0326558789  -0.5696937262
C    5.6300278355   2.1083475702   2.1543012877
C    1.8528842110  -1.1794465085  -2.8492589015
H   -3.7696783802  -1.6368822070   2.6202844589
H    0.3087028275   0.4983484556  -1.1069599717
H   -5.0073917642   2.1458445838  -0.4429186993
H   -3.6942840076   2.9725417480   0.4267887135
H   -5.1206242051   2.4075085423   1.3016574289
H   -0.3605413237  -5.3003050599   2.1332566275
H    0.6617499261  -5.3382151733   0.6839845255
H   -1.0510142536  -5.7876249371   0.5696451485
H    5.2953895354  -0.5199729498  -0.8610287501
H    6.6518637026   2.0743292194   2.5213972448
H    4.9506021506   1.8401218609   2.9623832514
H    5.4054708859   3.1184600817   1.8135270199
H    1.5146933406  -0.2497874473  -3.3072614411
H    1.0864085850  -1.5605740393  -2.1750272598
H    2.0315760463  -1.9122010380  -3.6311268753
H    1.3148431634   2.7768474723   1.3191428847
*