! 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   -0.4344783013   1.8451873265   1.2760850379
S    5.1812636807  -0.0688228232  -0.1976196570
O   -1.6427413096   2.6047200578   1.0092015578
O    0.3371507125   2.1295586985   2.4672050769
O   -1.8647390451   2.9675134118  -2.3122948699
O    6.6186412119  -0.2844060430  -0.3230025938
O    4.3360412673  -0.3529989859  -1.3506269242
O   -1.9525436766   0.8891121248  -1.4897185921
O    1.1127960117  -0.6378834739   1.6119440362
O   -3.5062818252  -5.3686959261   0.0742613781
O   -5.0583689549  -1.0155187339   0.4927496309
N    4.8590539369   1.4941216135   0.2543862663
N   -0.9480491017   0.2666834712   1.3181570648
N   -0.6180003813  -2.0294449622   1.2141321823
N   -2.0547380782  -3.7004467579   0.6555239758
N   -2.8488753652  -1.4867146074   0.8547831995
C    0.6343730679   1.9722083859  -0.1338836479
C    2.8639121274   2.2539312830  -0.9824704613
C    4.3415662755   2.4076863911  -0.7563300806
C    1.9970637335   2.0623494185   0.0877812057
C    0.0964786982   2.0912375818  -1.4166268472
C    2.3356753914   2.3665916710  -2.2586595427
C    0.9672616245   2.2991791159  -2.4746669469
C   -1.3533736334   1.9091679632  -1.7187249548
C    4.6148406232  -1.0033542820   1.1914707348
C   -0.0732012192  -0.7830045482   1.3978977420
C   -1.9049105926  -2.4106408458   0.8935796892
C   -3.2416324529   2.8978661852  -2.7017658662
C   -3.2811134912  -4.0928896487   0.3396492192
C   -4.0741280961  -1.8969706329   0.5416662221
C   -4.3618597075  -3.2223033794   0.2664812646
C   -2.4156432749  -6.2869185779   0.1052077007
C   -4.7731815201   0.3580057254   0.7512550885
H    4.5338229086   3.4074858924  -0.3664773187
H    4.8748061136   2.3479705584  -1.7075793243
H    2.3944185860   1.9919637829   1.0900135357
H    2.9957233873   2.5124070839  -3.1040032531
H    0.5838902789   2.3887075031  -3.4819818191
H    5.6136110833   1.8863139803   0.8062945588
H   -1.9192049660   0.0548388621   1.0465931034
H    4.8235167880  -2.0541179129   0.9965757534
H    3.5464534321  -0.8537502648   1.3188466633
H    5.1479522819  -0.6858721312   2.0850872505
H   -3.4089600600   2.0998062707  -3.4219740431
H   -3.4689463930   3.8538239284  -3.1610822980
H   -3.8865608858   2.7516504299  -1.8372222648
H   -5.3561553916  -3.5556968100   0.0087104411
H   -2.8375773576  -7.2501385689  -0.1673201347
H   -1.9751852235  -6.3573731977   1.0990502059
H   -1.6430499262  -6.0187519634  -0.6144827316
H   -5.7265772197   0.8740036566   0.6822930164
H   -4.3630221222   0.5064262835   1.7501211294
H   -4.0943413226   0.7698176781   0.0050003683
H    0.0548204120  -2.7834807053   1.2548694299
*