Gaussian 16 GINC-BELVIS24 APULGAR Optimization thiencarbazone_methyl CONF18 water EM64L-G16RevC.01 9-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 101 101 650 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C12H14N4O7S2)] C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 376.28099999999984 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4142,-.0774,-1.7507;3.6602,-1.5402,1.5215;1.5215,-1.219,-2.6308;1.8306,1.2265,-2.224;-5.2615,-1.2155,.8303;2.8544,2.8168,1.2987;-.5231,-2.0002,-.6048;-2.3206,1.7781,-.9513;.9051,2.2796,.3452;-.1957,.1256,-1.3457;-2.2158,-.4998,-.4264;-4.0611,.5392,-.0348;-3.0638,-1.44,.1136;2.2395,-.4214,-.2437;2.7908,-1.6426,.0462;2.5381,.5961,.7244;3.3119,.1131,1.7318;-.9298,-.8802,-.7848;2.7917,-2.9437,-.6798;-2.8079,.7462,-.5272;-4.1422,-.7758,.3253;1.9995,1.9739,.7508;-5.1042,1.5361,.08;-5.3041,-2.5999,1.197;2.4226,4.1705,1.4709;-.5542,1.0816,-1.3456;3.6694,.6405,2.6028;3.2248,-3.7262,-.0593;1.7843,-3.2505,-.9466;3.3847,-2.8826,-1.591;-5.9644,1.2597,-.5243;-4.7163,2.484,-.2793;-5.406,1.6542,1.1174;-4.5675,-2.8199,1.9686;-5.1335,-3.237,.3302;-6.3022,-2.7727,1.5857;2.1611,4.6269,.517;3.2682,4.6971,1.9028;1.5732,4.2286,2.1508; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3859318/Gau-12223.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3859318/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thiencarbazone_methyl CONF18 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4455 1.4483 1.6724 1.7522 1.7155 1.7027 1.3043 1.4328 1.3197 1.4313 1.2051 1.2174 1.2065 1.3657 1.021 1.3764 1.3881 1.3833 1.3623 1.3658 1.4474 1.2841 1.3709 1.4359 1.4899 1.359 1.4795 1.0792 1.0885 1.0865 1.0889 1.0869 1.0854 1.0868 1.0892 1.0892 1.0849 1.0893 1.0858 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.3853 108.3476 109.4878 104.279 108.8079 105.6036 93.4668 116.7707 117.2996 121.8396 116.8508 120.0485 119.0066 112.3416 128.651 107.233 125.9424 126.8246 103.2289 123.1036 122.5944 113.8941 109.4218 118.0863 132.4657 111.489 126.5956 121.6742 111.7202 120.4282 127.8208 124.3573 121.9225 113.7201 110.5056 111.4511 111.0466 107.8148 107.4966 108.377 128.1374 128.5322 103.3301 118.5338 127.6009 113.8653 124.4234 111.4907 124.0707 110.5537 108.5242 110.5269 108.7162 109.7904 108.6769 110.8775 110.9024 105.8385 109.8547 109.6486 109.639 111.3098 105.7619 111.1418 109.3928 109.6916 109.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 55.4179 -137.4143 -176.4231 -9.2553 -61.8106 105.3572 -4.8459 167.372 -136.9425 35.2754 111.6104 -76.1717 -0.8366 177.5302 0.782 178.9175 -179.8892 0.0817 61.4627 -60.8659 -179.7025 2.7844 -175.8479 -59.6651 -178.3791 62.9256 -4.4073 175.4906 -171.1739 8.724 -179.9672 0.3353 -1.9674 178.1318 177.6744 -2.2264 179.4661 -0.3462 -0.1952 179.9925 -179.5965 0.2148 0.414 -179.7748 179.9571 -0.0177 -0.0535 179.9717 118.3186 -0.8287 -119.912 -61.669 179.1838 60.1005 179.8387 -0.1893 173.5321 -4.5147 0.6997 -177.347 -173.0109 12.5998 -0.1373 -174.5267 9.9631 129.8242 -109.2358 -172.125 -52.2639 68.6761 -0.5047 -178.4695 174.2032 -3.7615 -150.2989 31.063 35.8374 -142.8007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 675 A 650 A 1040 675 2752.8302512365 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.55D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.12D-07 NBFU= 648 Berny optimization. local minimum Step number 36 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00385 0.00636 0.00882 0.01034 0.01192 0.01333 0.01424 0.01555 0.01581 0.01623 0.01825 0.01864 0.02017 0.02218 0.02324 0.02336 0.02393 0.02624 0.02699 0.03282 0.03682 0.04017 0.04899 0.05325 0.07232 0.07377 0.07480 0.07624 0.07914 0.10243 0.10283 0.10376 0.10740 0.10800 0.11412 0.13749 0.14438 0.14675 0.15549 0.15862 0.15946 0.15958 0.16007 0.16014 0.16020 0.16039 0.16040 0.16140 0.16201 0.16297 0.19618 0.22204 0.22528 0.23584 0.23981 0.24310 0.24775 0.24896 0.24985 0.24997 0.25034 0.25104 0.25241 0.25274 0.25560 0.26974 0.27611 0.30364 0.30765 0.32451 0.33197 0.33936 0.34436 0.34552 0.34871 0.34892 0.34908 0.34944 0.34982 0.35161 0.35183 0.35239 0.35290 0.35343 0.35382 0.35550 0.36133 0.37051 0.37684 0.38235 0.39992 0.42562 0.44040 0.45340 0.46393 0.47154 0.48796 0.50643 0.51677 0.52594 0.53558 0.61931 0.66637 0.69264 0.76481 0.87069 0.96579 0.97362 1.01605 1.02928 -2.97502687e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.75682 2.76385 3.21583 3.35739 3.28773 3.25034 2.48626 2.74962 2.53023 2.74126 2.29615 2.31451 2.29922 2.61379 1.93521 2.64837 2.64155 2.64813 2.59288 2.60011 2.75960 2.45339 2.60227 2.73650 2.82750 2.58213 2.79855 2.03987 2.06148 2.06088 2.06212 2.05894 2.05585 2.05856 2.06059 2.06043 2.05315 2.06031 2.05434 2.06063 2.07244 1.88097 1.90533 1.81471 1.92582 1.84965 1.62419 2.03676 2.02990 2.10235 1.98371 2.04655 2.08156 1.95322 2.24798 1.87802 2.19192 2.21322 1.79836 2.12401 2.16237 1.99533 1.90692 2.06980 2.30645 1.94190 2.21841 2.12024 1.95638 2.10565 2.22070 2.16876 2.13177 1.98260 1.93086 1.92703 1.93153 1.89736 1.89267 1.88318 2.23537 2.24255 1.80526 2.06483 2.22843 1.98992 2.15402 1.95161 2.17719 1.91759 1.87962 1.91565 1.91548 1.92061 1.91446 1.91612 1.91610 1.83098 1.93345 1.93244 1.93217 1.92035 1.83518 1.92026 1.93061 1.92423 1.93148 1.15828 -2.56109 -2.91043 -0.34661 -0.87972 1.68409 -0.02004 3.05989 -2.32749 0.75243 2.00151 -1.20175 -0.00365 3.13523 0.00840 3.12017 -3.13705 0.00414 1.05848 -1.07099 3.13550 0.04733 -3.06620 -1.08243 3.12138 1.04102 -0.32275 2.82937 -2.86663 0.28549 3.11212 -0.00106 -0.02957 3.10175 3.07820 -0.07366 -3.14101 0.00193 0.03238 -3.10786 3.14096 -0.00199 0.00736 -3.13559 -3.14042 0.00152 -0.00694 3.13500 2.04550 -0.04017 -2.12351 -1.08659 3.11093 1.02759 -3.14149 -0.00028 3.08371 -0.05467 -0.00171 -3.14009 -3.07601 0.14329 0.00800 -3.05588 0.07533 2.17646 -2.02287 -3.06971 -0.96859 1.11527 -0.01056 -3.11992 3.05837 -0.05100 -2.81986 0.35024 0.40667 -2.70641 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00015 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0.00055 0.00142 -0.00015 0.00072 0.00257 0.00286 0.00259 0.00244 0.00273 0.00245 -0.00038 -0.00023 -0.00121 -0.00106 0.00714 0.00706 0.00808 0.00801 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00008 0.00004 0.00008 0.00004 0.00004 0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00007 0.00001 -0.00008 -0.00008 0.00008 0.00003 0.00007 0.00009 -0.00011 -0.00011 -0.00011 0.00011 0.00013 -0.00034 -0.00032 -0.00033 -0.00006 -0.00000 -0.00002 0.00004 0.00006 0.00002 -0.00012 -0.00017 -0.00007 -0.00012 -0.00002 -0.00004 -0.00007 -0.00009 0.00003 0.00005 -0.00011 -0.00009 -0.00003 -0.00004 0.00011 0.00009 0.00008 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00000 0.00001 0.00002 0.00001 0.00007 0.00006 0.00004 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00005 0.00000 -0.00004 0.00001 0.00011 0.00013 0.00010 0.00012 2.75682 2.76385 3.21583 3.35737 3.28773 3.25034 2.48626 2.74960 2.53022 2.74126 2.29616 2.31451 2.29921 2.61378 1.93521 2.64837 2.64155 2.64815 2.59287 2.60010 2.75960 2.45338 2.60226 2.73649 2.82750 2.58214 2.79856 2.03987 2.06148 2.06088 2.06212 2.05894 2.05585 2.05856 2.06059 2.06043 2.05315 2.06031 2.05434 2.06063 2.07245 1.88098 1.90533 1.81469 1.92578 1.84969 1.62419 2.03675 2.02989 2.10235 1.98369 2.04655 2.08154 1.95321 2.24801 1.87801 2.19191 2.21323 1.79836 2.12402 2.16235 1.99534 1.90692 2.06981 2.30645 1.94190 2.21841 2.12025 1.95638 2.10564 2.22071 2.16874 2.13175 1.98264 1.93086 1.92703 1.93152 1.89735 1.89268 1.88318 2.23538 2.24254 1.80526 2.06483 2.22843 1.98993 2.15404 1.95159 2.17718 1.91759 1.87962 1.91564 1.91548 1.92061 1.91447 1.91613 1.91610 1.83098 1.93345 1.93244 1.93217 1.92034 1.83518 1.92028 1.93060 1.92424 1.93148 1.15836 -2.56104 -2.91035 -0.34657 -0.87968 1.68410 -0.02001 3.05985 -2.32744 0.75242 2.00158 -1.20174 -0.00373 3.13516 0.00848 3.12020 -3.13698 0.00423 1.05837 -1.07110 3.13539 0.04745 -3.06607 -1.08277 3.12106 1.04069 -0.32281 2.82936 -2.86665 0.28553 3.11218 -0.00104 -0.02969 3.10158 3.07814 -0.07379 -3.14103 0.00189 0.03232 -3.10795 3.14099 -0.00194 0.00725 -3.13568 -3.14044 0.00148 -0.00683 3.13510 2.04558 -0.04009 -2.12344 -1.08667 3.11085 1.02751 -3.14149 -0.00027 3.08373 -0.05466 -0.00164 -3.14003 -3.07597 0.14332 0.00798 -3.05590 0.07530 2.17643 -2.02290 -3.06973 -0.96861 1.11525 -0.01061 -3.11992 3.05833 -0.05099 -2.81975 0.35037 0.40678 -2.70629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000548 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.117039e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4588 1.4626 1.7017 1.7767 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0795 1.0909 1.0906 1.0912 1.0895 1.0879 1.0893 1.0904 1.0903 1.0865 1.0903 1.0871 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7422 107.7716 109.1671 103.9755 110.3415 105.9771 93.0589 116.6978 116.3044 120.4558 113.6584 117.2586 119.2648 111.9112 128.8 107.6024 125.5875 126.8083 103.0384 121.6968 123.8948 114.324 109.2587 118.591 132.1501 111.2627 127.1056 121.4808 112.0925 120.6449 127.237 124.2608 122.1415 113.5949 110.6298 110.4105 110.6683 108.7108 108.4421 107.8985 128.077 128.4889 103.434 118.3061 127.6799 114.0139 123.4161 111.819 124.7435 109.8698 107.6945 109.7587 109.7488 110.0427 109.6905 109.7857 109.7846 104.9073 110.7783 110.7208 110.7055 110.0281 105.1482 110.0229 110.6156 110.2505 110.6656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 66.3648 -146.7394 -166.7553 -19.8596 -50.4045 96.4913 -1.148 175.3185 -133.3554 43.1111 114.6781 -68.8554 -0.2089 179.6357 0.4813 178.7727 -179.7396 0.2374 60.6465 -61.3633 179.6509 2.712 -175.6802 -62.0187 178.8419 59.646 -18.4923 162.1108 -164.2457 16.3574 178.3114 -0.0609 -1.6942 177.7172 176.3681 -4.2206 -179.9667 0.1107 1.8553 -178.0673 179.964 -0.1138 0.4217 -179.6562 -179.9327 0.0872 -0.3975 179.6224 117.1984 -2.3018 -121.6684 -62.2568 178.2431 58.8765 -179.9939 -0.0161 176.6836 -3.1323 -0.098 -179.9139 -176.2425 8.21 0.4584 -175.089 4.3162 124.702 -115.9018 -175.8817 -55.496 63.9003 -0.6049 -178.7585 175.2317 -2.9219 -161.566 20.0673 23.3006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0464060240 PCM SMD-Coulomb. 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8.006539 8.979982 9.102662 1.789061 1.790971 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6558,-.582,1.697;-3.4638,-1.0517,-2.1461;-1.8938,-1.9269,2.2096;-2.0998,.5624,2.4922;5.0255,-.6348,-1.23;-2.1953,3.0633,-1.0811;.3759,-2.1341,.1438;2.0819,1.4609,1.6048;-.7735,2.1792,.4237;.0272,-.3652,1.5689;2.0204,-.5607,.3841;3.8011,.6814,.2223;2.8841,-1.2395,-.4862;-2.291,-.4676,.0418;-2.8768,-1.5451,-.5845;-2.3108,.7557,-.7329;-2.9289,.5696,-1.9372;.762,-1.1036,.659;-3.0754,-2.9664,-.1611;2.5763,.6423,.8395;3.9183,-.4567,-.542;-1.6773,2.0469,-.3801;4.7937,1.7423,.37;5.11,-1.8469,-2.0305;-1.5784,4.3612,-.8829;.3327,.5955,1.7489;-3.0694,1.3004,-2.7191;-3.5237,-3.5485,-.9675;-2.121,-3.4198,.1088;-3.7308,-3.0209,.7096;5.7011,1.3404,.8196;4.3685,2.5048,1.019;5.0193,2.1738,-.6045;4.3107,-1.8558,-2.7723;5.0466,-2.7219,-1.3831;6.0819,-1.7959,-2.5133;-1.6885,4.6722,.1562;-2.1174,5.0357,-1.5435;-.5232,4.3184,-1.1543; 0.2727993 0.1321513 0.1189176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 1.97481776e+00 9.02470455e-01 -3.72866030e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001878566 -0.002327318 0.007593996 0.007892848 -0.009426130 0.009037592 0.001619584 -0.012419996 -0.010211501 0.003607375 0.015019114 -0.007551011 -0.010543813 0.003602007 0.002745165 0.011431818 0.002715825 0.005501794 0.006506261 -0.017027557 0.002846345 0.006253592 0.013570515 -0.005568275 -0.016191837 0.006110196 -0.004859239 -0.003393488 0.005431273 -0.005454028 0.007860569 0.000568262 -0.002632597 -0.005066704 0.004082078 0.000926319 0.003384959 -0.017221806 0.003030209 0.000657032 0.000510003 0.000454634 -0.001445613 -0.005764149 -0.005494661 -0.002450120 0.004283454 0.000050628 0.002762871 0.006165012 0.006489471 -0.002191145 0.006551882 -0.000328741 -0.000018903 -0.003680277 -0.001123188 -0.002352031 0.001071905 0.000398977 -0.005349880 0.002319213 0.001412456 0.005175751 -0.011704134 -0.001142047 -0.004932542 0.006224047 0.000260937 -0.002154047 -0.011797634 0.003713799 -0.001874098 0.012091222 0.002352022 -0.000320970 0.001857939 0.001420851 -0.000420045 0.001118336 -0.000040787 0.000939261 -0.001215633 0.001487216 -0.002500705 0.001048295 -0.001300018 0.000264358 0.001198188 -0.002276974 -0.001369759 -0.001824972 -0.000899172 0.002269954 0.001056867 -0.001042758 -0.000305249 -0.001137823 0.002197015 0.001685950 0.001321768 0.000781161 0.000689686 0.000574478 -0.002148420 -0.001793706 0.001039900 0.000364773 -0.000449209 -0.001621925 -0.001943155 0.001691626 -0.000279553 0.000661539 -0.001448195 -0.002082872 0.000289674 0.017221806 0.005451984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2008.07654130072 -2008.07677671874 -0.000235418011 -2008.07677219725 0.000004521491 -2008.07678050274 -0.000008305494 -2008.07678052699 -0.000000024253 -2008.07678054127 -0.000000014282 -2008.07678054328 -0.000000002005 -2008.07678054346 -0.000000000180 -2008.07678054352 -0.000000000063 -2008.07678054359 -0.000000000068 -2008.07678054 10 2.002424489037e+03 -1.025094753849e+04 3.480100629540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT321462.600S Thu Jun 9 23:24:20 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.573612 -0.261405 -0.205023 -0.293662 -0.228829 -0.091174 -0.340666 -0.460537 -0.309707 -0.477871 -0.239219 -0.413060 -0.101935 -0.323046 0.480457 -0.334224 0.031201 0.248581 -0.242409 0.361252 0.336278 -0.038063 -0.208642 -0.219868 -0.223577 0.431449 0.231665 0.174192 0.197610 0.212622 0.204666 0.200249 0.203952 0.188510 0.188572 0.195010 0.183876 0.182957 0.186205 -0.00000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14890 -19.14836 -19.13570 -19.13337 -19.13179 -14.42241 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23772 -10.22882 -10.22813 -10.22442 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12852 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11260 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79746 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63418 -0.62606 -0.59292 -0.58719 -0.57877 -0.54884 -0.54489 -0.54002 -0.52774 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41427 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38018 -0.37139 -0.36523 -0.36078 -0.35486 -0.34776 -0.34388 -0.33114 -0.32387 -0.31938 -0.31398 -0.30845 -0.30494 -0.28877 -0.26755 -0.25521 -0.06345 -0.05515 -0.04191 -0.01126 -0.00260 0.00815 0.01564 0.01807 0.02312 0.02399 0.02777 0.03076 0.03177 0.03545 0.03676 0.03812 0.04126 0.04675 0.04830 0.05154 0.05366 0.05570 0.06177 0.06276 0.06610 0.07067 0.07443 0.07890 0.08083 0.08217 0.08635 0.08897 0.09201 0.09328 0.09541 0.10015 0.10955 0.11208 0.11337 0.11643 0.11859 0.12258 0.12637 0.12854 0.13227 0.13465 0.14031 0.14073 0.14314 0.14601 0.14724 0.15353 0.15485 0.15771 0.16266 0.16433 0.16654 0.17012 0.17181 0.17650 0.17883 0.18321 0.18598 0.18812 0.19184 0.19403 0.19530 0.20037 0.20339 0.20844 0.20975 0.21322 0.21529 0.21888 0.22229 0.22475 0.22725 0.23260 0.23462 0.23711 0.23927 0.24149 0.24325 0.25151 0.25234 0.25590 0.25954 0.26180 0.26383 0.26782 0.26874 0.27278 0.27702 0.27808 0.28211 0.28520 0.29040 0.29363 0.29473 0.29955 0.30113 0.30555 0.31098 0.31270 0.31531 0.31579 0.32055 0.32467 0.32877 0.32948 0.33056 0.33434 0.34131 0.34461 0.35043 0.35229 0.35483 0.35849 0.36395 0.36634 0.36777 0.37341 0.37902 0.38011 0.38702 0.38930 0.39613 0.39714 0.40283 0.40604 0.40983 0.41624 0.42342 0.42645 0.43075 0.43396 0.44023 0.44593 0.44759 0.45243 0.45314 0.46754 0.46876 0.47253 0.48233 0.49158 0.49509 0.50233 0.50721 0.51245 0.51454 0.52670 0.53251 0.53428 0.53879 0.54946 0.55852 0.56393 0.56961 0.57886 0.58053 0.59280 0.59854 0.60222 0.60739 0.61262 0.61453 0.62027 0.63092 0.63183 0.64115 0.64370 0.65773 0.66445 0.67026 0.67314 0.68194 0.68531 0.69193 0.69701 0.70378 0.70672 0.71862 0.71977 0.72293 0.73116 0.73507 0.73727 0.74256 0.74555 0.75503 0.75775 0.76149 0.77904 0.78354 0.79077 0.79629 0.81343 0.82023 0.83201 0.84025 0.84635 0.85439 0.86759 0.87206 0.87625 0.88578 0.89006 0.90128 0.91307 0.91930 0.92452 0.93842 0.94494 0.95150 0.95372 0.96379 0.96899 0.97656 0.98805 0.99424 1.00574 1.01287 1.01700 1.01992 1.02709 1.03596 1.04032 1.04558 1.05093 1.05539 1.05908 1.07779 1.08598 1.09077 1.10924 1.12330 1.12626 1.12723 1.13782 1.14421 1.14841 1.15951 1.16115 1.17126 1.17554 1.18722 1.19250 1.20427 1.20501 1.21120 1.21364 1.22316 1.22786 1.22972 1.24023 1.24888 1.26126 1.27448 1.28413 1.28781 1.29676 1.31047 1.31705 1.31796 1.32882 1.33087 1.34522 1.34792 1.36631 1.37727 1.37941 1.40830 1.41747 1.42728 1.43111 1.43896 1.44279 1.44846 1.45411 1.45699 1.46693 1.47548 1.47817 1.48246 1.48424 1.52225 1.54162 1.54340 1.54598 1.55604 1.56658 1.57898 1.58362 1.59342 1.59962 1.60487 1.61224 1.61957 1.63484 1.64902 1.65687 1.66585 1.67137 1.68080 1.68508 1.69706 1.70267 1.70900 1.71652 1.72311 1.73316 1.73668 1.74027 1.75349 1.76639 1.76902 1.78095 1.78689 1.79617 1.80318 1.82334 1.83161 1.83846 1.85212 1.85705 1.85993 1.87226 1.88291 1.89377 1.92200 1.95066 1.95455 1.96403 1.97737 1.98271 1.98793 1.99525 2.00287 2.02408 2.03428 2.04901 2.05454 2.06186 2.06471 2.08639 2.10013 2.10545 2.10924 2.11356 2.12079 2.12991 2.13939 2.14791 2.16487 2.18126 2.18910 2.20295 2.20650 2.21952 2.23565 2.25989 2.28108 2.32377 2.37924 2.38113 2.42005 2.43205 2.43809 2.44048 2.45213 2.45936 2.47545 2.48171 2.50040 2.50470 2.51727 2.52913 2.53218 2.54081 2.54439 2.54605 2.54934 2.55438 2.56177 2.57013 2.58452 2.58747 2.60568 2.63034 2.63454 2.63855 2.65697 2.67054 2.67885 2.70087 2.71078 2.72732 2.73938 2.75677 2.77932 2.79552 2.79790 2.80412 2.81029 2.81701 2.82066 2.82392 2.83168 2.83773 2.84981 2.85856 2.87825 2.88188 2.89000 2.89402 2.89745 2.90061 2.92053 2.92757 2.93954 2.94936 2.95653 2.98398 2.99458 3.00510 3.01586 3.02890 3.03743 3.04537 3.04837 3.05939 3.08754 3.09915 3.11021 3.12659 3.16847 3.17296 3.19340 3.21549 3.22124 3.22253 3.23192 3.25189 3.32341 3.33684 3.34596 3.36185 3.36962 3.39645 3.42114 3.44051 3.46778 3.50548 3.54514 3.55415 3.57339 3.58621 3.59666 3.60090 3.65220 3.67758 3.71695 3.74607 3.75620 3.77999 3.78688 3.80246 3.81089 3.83046 3.83708 3.84195 3.84684 3.93846 3.94393 3.96827 3.97903 4.00137 4.04160 4.04242 4.05815 4.06066 4.11222 4.17570 4.27468 4.33149 4.41191 4.55079 4.67819 4.79333 4.95287 4.97815 5.00705 5.05311 5.05580 5.05954 5.07259 5.09383 5.10514 5.11119 5.12216 5.16624 5.21933 5.27187 5.30950 5.34672 5.34882 5.37883 5.48688 5.63624 5.74752 5.83879 5.85807 5.90013 7.98975 8.19458 17.27101 17.36748 17.43542 17.46163 17.50996 17.56552 23.55305 23.76308 23.82167 23.85169 23.85660 23.86830 23.91446 23.92375 23.94479 23.96270 24.03930 24.09805 35.45506 35.51128 35.56934 35.65080 49.87677 49.89146 49.92360 49.93567 50.01165 50.02058 50.04869 189.16228 189.30768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582939 -0.195210 -0.225778 -0.299758 -0.239386 -0.130980 -0.327535 -0.436570 -0.334246 -0.330164 -0.119141 -0.372745 -0.176367 -0.454756 0.476817 -0.383584 -0.093000 0.149327 -0.235774 0.230758 0.355401 0.247098 -0.208374 -0.218223 -0.223732 0.389264 0.236005 0.177526 0.199392 0.211541 0.205015 0.200310 0.202739 0.191593 0.192347 0.197848 0.184944 0.185504 0.188957 -0.00000 2.53901077e+00 1.39992230e+00 -4.30208200e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4535 3.5582 -10.9348 13.1863 -105.7478 -147.6211 -165.2522 0.2992 9.5171 -2.8175 33.7926 -8.0808 -25.7118 0.2992 9.5171 -2.8175 243.6009 102.7521 -73.7172 -6.4051 -26.3282 -89.0350 42.6517 3.0422 -54.4949 17.5223 -6569.5810 -2582.9239 -1916.8994 -11.6248 -156.6474 -107.7649 -58.7559 33.8853 1.1604 -1508.6499 -1479.2384 -822.1084 132.1707 4.0571 -112.0153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2008.0767805 6.399E-9 3.901E-6 25.5636378,-7.7448028,-17.818835,-1.9795463,5.1685365,4.9741396 C01 [X(C12H14N4O7S2)] -2.3587622 0.3285008 4.6089691 -0.000000898 -0.000001807 0.000001986 -0.000001042 0.000005131 0.000005561 0.000003669 0.000004537 0.000003164 -0.000000711 -0.000000932 0.000003669 -0.000002062 -0.000007685 -0.000005614 0.000003413 0.000001791 -0.000005136 0.000003801 -0.000002781 0.000000867 -0.000004570 0.000002722 -0.000001330 0.000000384 -0.000001763 0.000000997 0.000005001 -0.000001145 -0.000004817 0.000001767 -0.000008349 0.000003921 -0.000004032 -0.000000577 -0.000006619 0.000002469 -0.000006043 -0.000002975 0.000001230 0.000003793 -0.000002222 0.000003924 0.000004185 -0.000000497 -0.000002448 0.000001424 0.000000882 0.000003981 0.000004254 0.000000866 -0.000001535 0.000006016 0.000003428 0.000005383 0.000006139 0.000003223 -0.000000170 -0.000002833 0.000001402 0.000003194 -0.000005087 0.000003631 -0.000010366 0.000010794 -0.000001015 -0.000001111 -0.000004937 -0.000000285 0.000005468 -0.000002684 0.000000405 -0.000011682 0.000002326 0.000003156 -0.000000004 -0.000001378 -0.000001224 -0.000001495 0.000005210 0.000001257 0.000004201 0.000004914 0.000002589 0.000004350 0.000002188 0.000002035 0.000003676 0.000004659 0.000001400 -0.000001874 -0.000006589 -0.000002625 -0.000002636 -0.000004529 -0.000002937 -0.000002690 -0.000005384 -0.000001519 0.000003047 -0.000004280 -0.000000541 0.000002799 -0.000005515 -0.000001489 0.000002232 -0.000005327 -0.000000534 -0.000003743 0.000003525 -0.000001276 -0.000006200 0.000003525 -0.000000092 -0.000004721 0.000002490 -0.000001691 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5574,-.2133,-1.981;3.4951,-1.6174,1.5593;1.7547,-1.3947,-2.8139;1.9912,1.087,-2.4909;-5.0138,-.9296,1.1038;2.2566,2.6421,1.5764;-.442,-2.0824,-.7735;-2.1404,1.7721,-1.2494;.7671,2.161,-.0415;-.1161,-.0223,-1.7385;-2.0681,-.4862,-.5599;-3.8212,.6918,-.0318;-2.9108,-1.3503,.1524;2.2538,-.5099,-.3737;2.8441,-1.7116,-.0514;2.3216,.4878,.6737;2.9796,.0097,1.7716;-.8295,-.9548,-1.0073;3.004,-2.9884,-.8148;-2.6203,.7954,-.6873;-3.9294,-.5973,.437;1.697,1.8306,.6702;-4.8009,1.7637,.1215;-5.0891,-2.2995,1.5884;1.6543,3.9535,1.7238;-.412,.9555,-1.6676;3.1602,.5272,2.7016;3.4715,-3.7525,-.1922;2.0332,-3.3557,-1.1494;3.6266,-2.834,-1.6976;-5.7305,1.4898,-.3765;-4.3871,2.6583,-.3388;-4.9841,1.9466,1.1797;-4.2639,-2.4944,2.274;-5.0635,-2.991,.7458;-6.0421,-2.3607,2.1067;1.7319,4.5073,.7879;2.2277,4.443,2.5069;.609,3.8534,2.0176; Gaussian 16 GINC-BELVIS24 APULGAR Optimization thiencarbazone_methyl CONF18 water EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5574,-.2133,-1.981;3.4951,-1.6174,1.5593;1.7547,-1.3947,-2.8139;1.9912,1.087,-2.4909;-5.0138,-.9296,1.1038;2.2566,2.6421,1.5764;-.442,-2.0824,-.7735;-2.1404,1.7721,-1.2494;.7671,2.161,-.0415;-.1161,-.0223,-1.7385;-2.0681,-.4862,-.5599;-3.8212,.6918,-.0318;-2.9108,-1.3503,.1524;2.2538,-.5099,-.3737;2.8441,-1.7116,-.0514;2.3216,.4878,.6737;2.9796,.0097,1.7716;-.8295,-.9548,-1.0073;3.004,-2.9884,-.8148;-2.6203,.7954,-.6873;-3.9294,-.5973,.437;1.697,1.8306,.6702;-4.8009,1.7637,.1215;-5.0891,-2.2995,1.5884;1.6543,3.9535,1.7238;-.412,.9555,-1.6676;3.1602,.5272,2.7016;3.4715,-3.7525,-.1922;2.0332,-3.3557,-1.1494;3.6266,-2.834,-1.6976;-5.7305,1.4898,-.3765;-4.3871,2.6583,-.3388;-4.9841,1.9466,1.1797;-4.2639,-2.4944,2.274;-5.0635,-2.991,.7458;-6.0421,-2.3607,2.1067;1.7319,4.5073,.7879;2.2277,4.443,2.5069;.609,3.8534,2.0176; Optimization thiencarbazone_methyl CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/thiencarbazone_methyl/water/CONF18/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4588 1.4626 1.7017 1.7767 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0795 1.0909 1.0906 1.0912 1.0895 1.0879 1.0893 1.0904 1.0903 1.0865 1.0903 1.0871 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7422 107.7716 109.1671 103.9755 110.3415 105.9771 93.0589 116.6978 116.3044 120.4558 113.6584 117.2586 119.2648 111.9112 128.8 107.6024 125.5875 126.8083 103.0384 121.6968 123.8948 114.324 109.2587 118.591 132.1501 111.2627 127.1056 121.4808 112.0925 120.6449 127.237 124.2608 122.1415 113.5949 110.6298 110.4105 110.6683 108.7108 108.4421 107.8985 128.077 128.4889 103.434 118.3061 127.6799 114.0139 123.4161 111.819 124.7435 109.8698 107.6945 109.7587 109.7488 110.0427 109.6905 109.7857 109.7846 104.9073 110.7783 110.7208 110.7055 110.0281 105.1482 110.0229 110.6156 110.2505 110.6656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 66.3648 -146.7394 -166.7553 -19.8596 -50.4045 96.4913 -1.148 175.3185 -133.3554 43.1111 114.6781 -68.8554 -0.2089 179.6357 0.4813 178.7727 -179.7396 0.2374 60.6465 -61.3633 179.6509 2.712 -175.6802 -62.0187 178.8419 59.646 -18.4923 162.1108 -164.2457 16.3574 178.3114 -0.0609 -1.6942 177.7172 176.3681 -4.2206 -179.9667 0.1107 1.8553 -178.0673 179.964 -0.1138 0.4217 -179.6562 -179.9327 0.0872 -0.3975 179.6224 117.1984 -2.3018 -121.6684 -62.2568 178.2431 58.8765 -179.9939 -0.0161 176.6836 -3.1323 -0.098 -179.9139 -176.2425 8.21 0.4584 -175.089 4.3162 124.702 -115.9018 -175.8817 -55.496 63.9003 -0.6049 -178.7585 175.2317 -2.9219 -161.566 20.0673 23.3006 -155.0661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00028 0.00154 0.00264 0.00302 0.00372 0.00379 0.00409 0.00453 0.00754 0.00798 0.01019 0.01074 0.01232 0.01534 0.01838 0.02035 0.02128 0.02481 0.02832 0.03275 0.03804 0.04153 0.04764 0.05039 0.05491 0.05549 0.05624 0.05873 0.05932 0.07363 0.08131 0.08208 0.08227 0.08240 0.09923 0.10301 0.10907 0.11570 0.12182 0.12449 0.12527 0.13036 0.13832 0.14545 0.14678 0.15437 0.16036 0.16392 0.16987 0.18073 0.18132 0.18515 0.18600 0.18666 0.18774 0.18813 0.19087 0.19229 0.19860 0.20009 0.21066 0.21814 0.22042 0.22905 0.23605 0.23790 0.23923 0.24319 0.25024 0.25572 0.27371 0.28145 0.30360 0.30937 0.31324 0.33022 0.33327 0.33467 0.33891 0.34051 0.34079 0.34217 0.34398 0.34455 0.34661 0.34757 0.35151 0.35515 0.35693 0.35801 0.36342 0.36757 0.37043 0.37735 0.38695 0.40579 0.41327 0.42711 0.44698 0.45104 0.48441 0.49338 0.52464 0.55973 0.56829 0.58714 0.60413 0.71783 0.74849 0.80814 0.82020 Angle between quadratic step and forces= 73.87 degrees. 1 2 0.00017627 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.75682 2.76385 3.21583 3.35739 3.28773 3.25034 2.48626 2.74962 2.53023 2.74126 2.29615 2.31451 2.29922 2.61379 1.93521 2.64837 2.64155 2.64813 2.59288 2.60011 2.75960 2.45339 2.60227 2.73650 2.82750 2.58213 2.79855 2.03987 2.06148 2.06088 2.06212 2.05894 2.05585 2.05856 2.06059 2.06043 2.05315 2.06031 2.05434 2.06063 2.07244 1.88097 1.90533 1.81471 1.92582 1.84965 1.62419 2.03676 2.02990 2.10235 1.98371 2.04655 2.08156 1.95322 2.24798 1.87802 2.19192 2.21322 1.79836 2.12401 2.16237 1.99533 1.90692 2.06980 2.30645 1.94190 2.21841 2.12024 1.95638 2.10565 2.22070 2.16876 2.13177 1.98260 1.93086 1.92703 1.93153 1.89736 1.89267 1.88318 2.23537 2.24255 1.80526 2.06483 2.22843 1.98992 2.15402 1.95161 2.17719 1.91759 1.87962 1.91565 1.91548 1.92061 1.91446 1.91612 1.91610 1.83098 1.93345 1.93244 1.93217 1.92035 1.83518 1.92026 1.93061 1.92423 1.93148 1.15828 -2.56109 -2.91043 -0.34661 -0.87972 1.68409 -0.02004 3.05989 -2.32749 0.75243 2.00151 -1.20175 -0.00365 3.13523 0.00840 3.12017 -3.13705 0.00414 1.05848 -1.07099 3.13550 0.04733 -3.06620 -1.08243 3.12138 1.04102 -0.32275 2.82937 -2.86663 0.28549 3.11212 -0.00106 -0.02957 3.10175 3.07820 -0.07366 -3.14101 0.00193 0.03238 -3.10786 3.14096 -0.00199 0.00736 -3.13559 -3.14042 0.00152 -0.00694 3.13500 2.04550 -0.04017 -2.12351 -1.08659 3.11093 1.02759 -3.14149 -0.00028 3.08371 -0.05467 -0.00171 -3.14009 -3.07601 0.14329 0.00800 -3.05588 0.07533 2.17646 -2.02287 -3.06971 -0.96859 1.11527 -0.01056 -3.11992 3.05837 -0.05100 -2.81986 0.35024 0.40667 -2.70641 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00010 0.00008 0.00010 0.00008 0.00008 0.00005 -0.00001 -0.00008 -0.00000 -0.00006 0.00001 -0.00005 -0.00004 -0.00003 0.00004 -0.00001 0.00023 0.00027 -0.00038 -0.00039 -0.00038 0.00022 0.00024 -0.00055 -0.00053 -0.00054 -0.00001 0.00002 0.00001 0.00005 0.00015 -0.00002 -0.00017 -0.00021 0.00004 0.00001 -0.00001 -0.00002 -0.00021 -0.00022 0.00004 0.00005 -0.00026 -0.00025 -0.00004 -0.00007 0.00027 0.00024 0.00046 0.00048 0.00046 0.00010 0.00011 0.00010 0.00002 0.00006 -0.00003 -0.00004 0.00003 0.00001 0.00006 0.00009 0.00000 0.00003 -0.00006 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 0.00002 -0.00006 -0.00001 0.00014 0.00016 0.00017 0.00019 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00010 0.00008 0.00010 0.00008 0.00008 0.00005 -0.00001 -0.00008 -0.00000 -0.00006 0.00001 -0.00005 -0.00004 -0.00003 0.00004 -0.00001 0.00023 0.00027 -0.00038 -0.00039 -0.00038 0.00022 0.00024 -0.00055 -0.00053 -0.00054 -0.00001 0.00002 0.00001 0.00005 0.00015 -0.00002 -0.00017 -0.00021 0.00004 0.00001 -0.00001 -0.00002 -0.00021 -0.00022 0.00004 0.00005 -0.00026 -0.00025 -0.00004 -0.00007 0.00027 0.00024 0.00046 0.00048 0.00046 0.00010 0.00011 0.00010 0.00002 0.00006 -0.00003 -0.00004 0.00003 0.00001 0.00006 0.00009 0.00000 0.00003 -0.00006 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 0.00002 -0.00006 -0.00001 0.00014 0.00016 0.00017 0.00019 2.75682 2.76385 3.21582 3.35737 3.28773 3.25035 2.48626 2.74961 2.53022 2.74127 2.29616 2.31451 2.29921 2.61379 1.93521 2.64837 2.64154 2.64814 2.59288 2.60011 2.75960 2.45339 2.60227 2.73649 2.82749 2.58213 2.79857 2.03987 2.06148 2.06088 2.06212 2.05894 2.05585 2.05856 2.06059 2.06043 2.05315 2.06031 2.05434 2.06063 2.07245 1.88097 1.90533 1.81470 1.92579 1.84969 1.62418 2.03675 2.02989 2.10234 1.98370 2.04655 2.08156 1.95322 2.24799 1.87801 2.19192 2.21322 1.79836 2.12402 2.16236 1.99533 1.90692 2.06982 2.30644 1.94190 2.21841 2.12024 1.95638 2.10565 2.22070 2.16874 2.13177 1.98263 1.93086 1.92703 1.93153 1.89735 1.89268 1.88318 2.23538 2.24254 1.80526 2.06483 2.22843 1.98992 2.15404 1.95159 2.17718 1.91758 1.87962 1.91566 1.91547 1.92061 1.91447 1.91613 1.91610 1.83097 1.93345 1.93244 1.93218 1.92033 1.83518 1.92028 1.93060 1.92425 1.93149 1.15839 -2.56101 -2.91033 -0.34653 -0.87965 1.68414 -0.02005 3.05981 -2.32749 0.75237 2.00152 -1.20180 -0.00369 3.13521 0.00844 3.12017 -3.13682 0.00441 1.05810 -1.07138 3.13512 0.04755 -3.06596 -1.08298 3.12085 1.04048 -0.32276 2.82939 -2.86661 0.28554 3.11228 -0.00109 -0.02974 3.10154 3.07824 -0.07366 -3.14102 0.00192 0.03217 -3.10808 3.14101 -0.00194 0.00710 -3.13585 -3.14046 0.00145 -0.00667 3.13524 2.04596 -0.03970 -2.12305 -1.08648 3.11104 1.02769 -3.14146 -0.00022 3.08368 -0.05471 -0.00168 -3.14008 -3.07595 0.14338 0.00800 -3.05585 0.07527 2.17640 -2.02294 -3.06976 -0.96864 1.11521 -0.01059 -3.11991 3.05831 -0.05100 -2.81972 0.35040 0.40684 -2.70622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000596 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.294737e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4588 1.4626 1.7017 1.7767 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0795 1.0909 1.0906 1.0912 1.0895 1.0879 1.0893 1.0904 1.0903 1.0865 1.0903 1.0871 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7422 107.7716 109.1671 103.9755 110.3415 105.9771 93.0589 116.6978 116.3044 120.4558 113.6584 117.2586 119.2648 111.9112 128.8 107.6024 125.5875 126.8083 103.0384 121.6968 123.8948 114.324 109.2587 118.591 132.1501 111.2627 127.1056 121.4808 112.0925 120.6449 127.237 124.2608 122.1415 113.5949 110.6298 110.4105 110.6683 108.7108 108.4421 107.8985 128.077 128.4889 103.434 118.3061 127.6799 114.0139 123.4161 111.819 124.7435 109.8698 107.6945 109.7587 109.7488 110.0427 109.6905 109.7857 109.7846 104.9073 110.7783 110.7208 110.7055 110.0281 105.1482 110.0229 110.6156 110.2505 110.6656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 66.3648 -146.7394 -166.7553 -19.8596 -50.4045 96.4913 -1.148 175.3185 -133.3554 43.1111 114.6781 -68.8554 -0.2089 179.6357 0.4813 178.7727 -179.7396 0.2374 60.6465 -61.3633 179.6509 2.712 -175.6802 -62.0187 178.8419 59.646 -18.4923 162.1108 -164.2457 16.3574 178.3114 -0.0609 -1.6942 177.7172 176.3681 -4.2206 -179.9667 0.1107 1.8553 -178.0673 179.964 -0.1138 0.4217 -179.6562 -179.9327 0.0872 -0.3975 179.6224 117.1984 -2.3018 -121.6684 -62.2568 178.2431 58.8765 -179.9939 -0.0161 176.6836 -3.1323 -0.098 -179.9139 -176.2425 8.21 0.4584 -175.089 4.3162 124.702 -115.9018 -175.8817 -55.496 63.9003 -0.6049 -178.7585 175.2317 -2.9219 -161.566 20.0673 23.3006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2760.3765766957 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472946169 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.273136 0.000000 1.458847 4.712023 0.000000 1.462566 5.097058 2.513833 0.000000 7.294559 8.548830 7.834363 8.127653 0.000000 4.614909 4.435886 5.985157 4.362544 8.114125 0.000000 2.991610 4.599893 3.076037 4.349236 5.074853 5.926648 0.000000 4.260480 7.151023 5.258195 4.368175 4.592736 5.298677 4.238959 0.000000 3.166056 4.927512 4.615698 2.941353 6.654526 2.251093 4.472636 3.172436 0.000000 1.701743 5.143973 2.557274 2.497439 5.734976 4.870025 2.298213 2.749062 2.902904 0.000000 3.903681 6.059696 4.529867 4.762544 3.411981 5.749168 2.288581 2.362374 3.913445 2.326990 0.000000 5.792073 7.835300 6.571425 6.323509 2.311043 6.582492 4.434498 2.339771 4.817797 4.141325 2.177099 0.000000 5.080304 6.564041 5.528822 6.079239 2.346204 6.683444 2.736447 3.508257 5.088584 3.626257 1.401458 2.243343 0.000000 1.776657 2.550216 2.643236 2.664985 7.428119 3.706437 3.146437 5.028313 3.074771 2.777920 4.325967 6.202094 5.258894 0.000000 2.761121 1.739790 2.986419 3.809369 7.980734 4.684964 3.384878 6.198138 4.394376 3.802972 5.088180 7.085328 5.769811 1.377064 0.000000 2.850086 2.567751 4.003549 3.237750 7.483464 2.336638 4.042023 5.025680 2.393167 3.467151 4.662605 6.186501 5.570303 1.448094 2.374030 0.000000 4.019308 1.720008 4.949746 4.506346 8.076080 2.736769 4.749973 6.200614 3.579133 4.680331 5.582239 7.068812 6.258473 2.323609 2.510910 1.366405 0.000000 2.682383 5.072320 3.183571 3.784987 4.686811 5.397829 1.215071 3.035343 3.631799 1.383156 1.397848 3.551485 2.415241 3.178965 3.870582 3.851743 4.812676 0.000000 3.339738 2.785163 2.845539 4.521601 8.497339 6.162699 3.563371 7.022611 5.667287 4.402952 5.661466 7.793571 6.213206 2.626875 1.496249 3.842598 3.959712 4.343749 0.000000 4.488251 6.947422 5.334712 4.960166 3.451521 5.684907 3.610277 1.224787 3.708943 2.836313 1.401328 1.372091 2.322399 5.055545 6.045520 5.135050 6.166211 2.524388 6.779817 0.000000 6.008313 7.577840 6.596460 6.816375 1.315671 7.075163 3.979027 3.414445 5.467567 4.427768 2.114373 1.375916 1.298277 6.236713 6.881866 6.348880 7.062858 3.438538 7.440200 2.217567 0.000000 3.350552 3.989009 4.748149 3.260705 7.269277 1.338938 4.687389 4.291228 1.216695 3.538734 4.588809 5.678064 5.623018 2.622528 3.792547 1.480929 2.484685 4.117722 5.209271 4.642575 6.132355 0.000000 6.982728 9.073227 7.846575 7.308595 2.874751 7.259252 5.881655 2.992955 5.584594 5.347686 3.604847 1.460316 3.642852 7.428570 8.399620 7.256932 8.144685 4.943393 9.185666 2.519372 2.536404 6.521436 0.000000 7.827512 8.611350 8.187602 8.845360 1.455036 8.853171 5.217369 5.772883 7.539770 6.401997 4.126715 3.630515 2.776370 7.808367 8.122191 7.970227 8.394666 5.166319 8.470442 4.566501 2.359725 7.997055 4.329501 0.000000 5.576496 5.869423 7.014535 5.108205 8.288127 1.450612 6.860251 5.291356 2.667624 5.561363 6.227568 6.610740 7.172120 4.967946 6.054709 3.682221 4.160728 6.141584 7.513729 5.835988 7.317308 2.370324 7.002322 9.197396 0.000000 2.311553 5.683163 3.395913 2.543747 5.693017 4.526558 3.166918 1.956817 2.342651 1.024069 2.459282 3.790437 3.856516 3.305808 4.508634 3.629470 4.921999 2.063813 5.286885 2.421304 4.383174 3.267935 4.807968 6.562899 4.975872 0.000000 5.004428 2.452832 6.007487 5.351875 8.455164 2.560306 5.644665 6.727347 3.990041 5.545331 6.244965 7.499213 6.846930 3.369635 3.562432 2.194839 1.079451 5.645329 4.974854 6.705998 7.526964 2.822461 8.459625 8.790942 3.868221 5.659887 0.000000 4.403357 2.761695 3.921743 5.558518 9.036001 6.744968 4.294533 7.945672 6.504310 5.401529 6.441387 8.541715 6.828166 3.468474 2.139854 4.478009 4.272386 5.195218 1.090890 7.618316 8.070022 5.921473 9.947910 8.863774 8.145894 6.278881 5.175619 0.000000 3.285142 3.534934 2.587163 4.641030 7.786012 6.591844 2.808722 6.612337 5.767463 4.009667 5.039979 7.204414 5.491716 2.957816 2.136877 4.263690 4.555667 3.738835 1.090571 6.252922 6.758497 5.506468 8.632949 7.703091 7.862698 4.983320 5.583635 1.772758 0.000000 3.351016 3.479150 2.611782 4.321839 9.280626 6.525547 4.239360 7.394269 5.989047 4.681270 6.263811 8.406789 6.954200 3.006415 2.140588 4.284874 4.532204 4.885061 1.091226 7.294903 8.164048 5.575641 9.770894 9.329859 7.852707 5.538156 5.555895 1.770305 1.763974 0.000000 7.654383 9.925415 8.383908 8.016077 2.925479 8.302704 6.394256 3.705438 6.540784 5.971911 4.165518 2.097902 4.036881 8.230903 9.158487 8.181864 9.092344 5.513101 9.825388 3.201950 2.874305 7.508658 1.089544 4.316375 8.063258 5.498957 9.457563 10.592141 9.184240 10.392061 0.000000 6.802966 9.165864 7.763652 6.912473 3.917561 6.914206 6.182790 2.581046 5.186647 5.233199 3.913386 2.069253 4.299926 7.357966 8.453862 7.123344 8.107802 5.114480 9.313430 2.591036 3.377906 6.222487 1.087909 5.365374 6.513817 4.523936 8.411105 10.142866 8.834248 9.809658 1.780923 0.000000 7.579391 9.205608 8.516125 7.928847 2.877377 7.284818 6.377942 3.743970 5.883343 6.007523 4.177052 2.096366 4.027792 7.799630 8.727995 7.467066 8.217190 5.519237 9.599062 3.224704 2.852229 6.701535 1.089343 4.267028 6.956446 5.476582 8.405973 10.288808 9.098357 10.260395 1.785304 1.780121 0.000000 7.562830 7.841057 7.957341 8.640428 2.092911 8.329838 4.905425 5.926765 7.234977 6.278220 4.109151 3.957828 2.764236 7.309460 7.519514 7.404256 7.680564 4.993268 7.912439 4.721634 2.661850 7.537260 4.801345 1.090418 8.769421 6.501882 8.026816 8.215938 7.218997 8.840120 5.004969 5.778611 4.630177 0.000000 7.680365 8.706229 7.855404 8.767860 2.092832 9.273884 4.948892 5.934024 7.820422 6.281899 4.117180 3.963709 2.770961 7.807148 8.049963 8.163752 8.645701 5.014653 8.217036 4.728680 2.666746 8.304125 4.802720 1.090331 9.711402 6.560134 9.155980 8.620109 7.354381 9.028375 4.667148 5.792154 4.957276 1.794819 0.000000 8.892294 9.581752 9.270090 9.877121 2.027545 9.704423 6.303401 6.600441 8.451315 7.441170 5.139692 4.338530 3.826854 8.854283 9.167427 8.950859 9.333881 6.232551 9.526810 5.429187 3.218795 8.917608 4.742529 1.086479 9.962380 7.545795 9.663080 9.885874 8.763614 10.400886 4.592290 5.823195 4.531114 1.791029 1.790792 0.000000 5.475554 6.419961 6.914268 4.745104 8.669756 2.091952 7.112552 5.160119 2.669047 5.505916 6.418092 6.787254 7.501315 5.176299 6.373054 4.064121 4.769972 6.294258 7.770004 5.907247 7.630868 2.679515 7.116824 9.669536 1.090267 4.820923 4.641513 8.497742 8.103700 7.978828 8.133159 6.490736 7.198286 9.337113 10.119483 10.456698 0.000000 6.501761 6.263637 7.912920 6.024726 9.125496 2.027381 7.776277 6.350202 3.719609 6.592176 7.222017 7.556905 8.093891 5.729771 6.693588 4.360441 4.556323 7.129725 8.176998 6.856501 8.221914 3.237292 7.891216 9.992114 1.087112 6.046344 4.030036 8.717772 8.615466 8.519957 8.964885 7.418827 7.746261 9.503870 10.560730 10.716356 1.790288 0.000000 5.781572 6.202348 7.224835 5.467151 7.438279 2.092019 6.642915 4.750183 2.669990 5.445643 5.713349 5.815677 6.553300 5.240393 6.343885 4.008251 4.522589 5.859822 7.782596 5.205345 6.550069 2.662873 6.101545 8.397058 1.090440 4.798003 4.247353 8.421814 8.001755 8.223678 7.176826 5.651640 5.968284 8.006539 8.979982 9.102662 1.789061 1.790971 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6558,-.582,1.697;-3.4638,-1.0517,-2.1461;-1.8938,-1.9269,2.2096;-2.0998,.5624,2.4922;5.0255,-.6348,-1.23;-2.1953,3.0633,-1.0811;.3759,-2.1341,.1438;2.0819,1.4609,1.6048;-.7735,2.1792,.4237;.0272,-.3652,1.5689;2.0204,-.5607,.3841;3.8011,.6814,.2223;2.8841,-1.2395,-.4862;-2.291,-.4676,.0418;-2.8768,-1.5451,-.5845;-2.3108,.7557,-.7329;-2.9289,.5696,-1.9372;.762,-1.1036,.659;-3.0754,-2.9664,-.1611;2.5763,.6423,.8395;3.9183,-.4567,-.542;-1.6773,2.0469,-.3801;4.7937,1.7423,.37;5.11,-1.8469,-2.0305;-1.5784,4.3612,-.8829;.3327,.5955,1.7489;-3.0694,1.3004,-2.7191;-3.5237,-3.5485,-.9675;-2.121,-3.4198,.1088;-3.7308,-3.0209,.7096;5.7011,1.3404,.8196;4.3685,2.5048,1.019;5.0193,2.1738,-.6045;4.3107,-1.8558,-2.7723;5.0466,-2.7219,-1.3831;6.0819,-1.7959,-2.5133;-1.6885,4.6722,.1562;-2.1174,5.0357,-1.5435;-.5232,4.3184,-1.1543; 0.2727993 0.1321513 0.1189176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678054353 -2008.07678054 1 2.002424487662e+03 -1.025094754485e+04 3.480100637277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.52D-14 1.00D-09 XBig12= 2.28D+02 4.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.52D-14 1.00D-09 XBig12= 6.03D+01 1.39D+00. 117 vectors produced by pass 2 Test12= 5.52D-14 1.00D-09 XBig12= 5.63D-01 6.38D-02. 117 vectors produced by pass 3 Test12= 5.52D-14 1.00D-09 XBig12= 5.15D-03 5.53D-03. 117 vectors produced by pass 4 Test12= 5.52D-14 1.00D-09 XBig12= 2.15D-05 2.74D-04. 108 vectors produced by pass 5 Test12= 5.52D-14 1.00D-09 XBig12= 4.05D-08 9.81D-06. 61 vectors produced by pass 6 Test12= 5.52D-14 1.00D-09 XBig12= 6.30D-11 9.58D-07. 5 vectors produced by pass 7 Test12= 5.52D-14 1.00D-09 XBig12= 9.67D-14 4.44D-08. 2 vectors produced by pass 8 Test12= 5.52D-14 1.00D-09 XBig12= 1.52D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 761 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.641 36.622 350.533 9.511 25.263 303.255 329.871 39.693 376.429 20.991 33.654 336.916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106965.300S 2022-06-10T01:17:11.000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14890 -19.14836 -19.13570 -19.13337 -19.13179 -14.42241 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23772 -10.22882 -10.22813 -10.22442 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12852 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11260 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79746 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63418 -0.62606 -0.59292 -0.58719 -0.57877 -0.54884 -0.54489 -0.54002 -0.52774 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41427 -0.40218 -0.39784 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582938 -0.195210 -0.225778 -0.299758 -0.239386 -0.130980 -0.327535 -0.436569 -0.334246 -0.330164 -0.119142 -0.372745 -0.176367 -0.454756 0.476817 -0.383584 -0.092999 0.149327 -0.235774 0.230758 0.355401 0.247098 -0.208374 -0.218223 -0.223732 0.389264 0.236005 0.177526 0.199392 0.211541 0.205015 0.200310 0.202739 0.191593 0.192347 0.197848 0.184944 0.185504 0.188957 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O O O N N N N C C C C C C C C C C C C 0.582938 -0.195210 -0.225778 -0.299758 -0.239386 -0.130980 -0.327535 -0.436569 -0.334246 0.059100 -0.119142 -0.372745 -0.176367 -0.454756 0.476817 -0.383584 0.143005 0.149327 0.352685 0.230758 0.355401 0.247098 0.399691 0.363565 0.335672 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Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5574,-.2133,-1.981;3.4951,-1.6174,1.5593;1.7547,-1.3947,-2.8139;1.9912,1.087,-2.4909;-5.0138,-.9296,1.1038;2.2566,2.6421,1.5764;-.442,-2.0824,-.7735;-2.1404,1.7721,-1.2494;.7671,2.161,-.0415;-.1161,-.0223,-1.7385;-2.0681,-.4862,-.5599;-3.8212,.6918,-.0318;-2.9108,-1.3503,.1524;2.2538,-.5099,-.3737;2.8441,-1.7116,-.0514;2.3216,.4878,.6737;2.9796,.0097,1.7716;-.8295,-.9548,-1.0073;3.004,-2.9884,-.8148;-2.6203,.7954,-.6873;-3.9294,-.5973,.437;1.697,1.8306,.6702;-4.8009,1.7637,.1215;-5.0891,-2.2995,1.5884;1.6543,3.9535,1.7238;-.412,.9555,-1.6676;3.1602,.5272,2.7016;3.4715,-3.7525,-.1922;2.0332,-3.3557,-1.1494;3.6266,-2.834,-1.6976;-5.7305,1.4898,-.3765;-4.3871,2.6583,-.3388;-4.9841,1.9466,1.1797;-4.2639,-2.4944,2.274;-5.0635,-2.991,.7458;-6.0421,-2.3607,2.1067;1.7319,4.5073,.7879;2.2277,4.443,2.5069;.609,3.8534,2.0176; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiencarbazone_methyl CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2760.3765766957 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472946169 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273136 0.000000 1.458847 4.712023 0.000000 1.462566 5.097058 2.513833 0.000000 7.294559 8.548830 7.834363 8.127653 0.000000 4.614909 4.435886 5.985157 4.362544 8.114125 0.000000 2.991610 4.599893 3.076037 4.349236 5.074853 5.926648 0.000000 4.260480 7.151023 5.258195 4.368175 4.592736 5.298677 4.238959 0.000000 3.166056 4.927512 4.615698 2.941353 6.654526 2.251093 4.472636 3.172436 0.000000 1.701743 5.143973 2.557274 2.497439 5.734976 4.870025 2.298213 2.749062 2.902904 0.000000 3.903681 6.059696 4.529867 4.762544 3.411981 5.749168 2.288581 2.362374 3.913445 2.326990 0.000000 5.792073 7.835300 6.571425 6.323509 2.311043 6.582492 4.434498 2.339771 4.817797 4.141325 2.177099 0.000000 5.080304 6.564041 5.528822 6.079239 2.346204 6.683444 2.736447 3.508257 5.088584 3.626257 1.401458 2.243343 0.000000 1.776657 2.550216 2.643236 2.664985 7.428119 3.706437 3.146437 5.028313 3.074771 2.777920 4.325967 6.202094 5.258894 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8.421814 8.001755 8.223678 7.176826 5.651640 5.968284 8.006539 8.979982 9.102662 1.789061 1.790971 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 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0.2727993 0.1321513 0.1189176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678054336 -2008.07678054352 -0.000000000157 -2008.07678054 2 2.002424488514e+03 -1.025094754435e+04 3.480100635923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.52913 2.53218 2.54081 2.54439 2.54605 2.54934 2.55438 2.56177 2.57013 2.58452 2.58747 2.60568 2.63034 2.63454 2.63855 2.65697 2.67054 2.67885 2.70087 2.71078 2.72732 2.73938 2.75677 2.77932 2.79552 2.79790 2.80412 2.81029 2.81701 2.82066 2.82392 2.83168 2.83773 2.84981 2.85856 2.87825 2.88188 2.89000 2.89402 2.89745 2.90061 2.92053 2.92757 2.93954 2.94936 2.95653 2.98398 2.99458 3.00510 3.01586 3.02890 3.03743 3.04537 3.04837 3.05939 3.08754 3.09915 3.11021 3.12659 3.16847 3.17296 3.19340 3.21549 3.22124 3.22253 3.23192 3.25189 3.32341 3.33684 3.34596 3.36185 3.36962 3.39645 3.42114 3.44051 3.46778 3.50548 3.54514 3.55415 3.57339 3.58621 3.59666 3.60090 3.65220 3.67758 3.71695 3.74607 3.75620 3.77999 3.78688 3.80246 3.81089 3.83046 3.83708 3.84195 3.84684 3.93846 3.94393 3.96827 3.97903 4.00137 4.04160 4.04242 4.05815 4.06066 4.11222 4.17570 4.27468 4.33149 4.41191 4.55079 4.67819 4.79333 4.95287 4.97815 5.00705 5.05311 5.05580 5.05954 5.07259 5.09383 5.10514 5.11119 5.12216 5.16624 5.21933 5.27187 5.30950 5.34672 5.34882 5.37883 5.48688 5.63624 5.74752 5.83879 5.85807 5.90013 7.98975 8.19458 17.27101 17.36748 17.43542 17.46163 17.50996 17.56552 23.55305 23.76308 23.82167 23.85169 23.85660 23.86830 23.91446 23.92375 23.94479 23.96270 24.03930 24.09805 35.45506 35.51128 35.56934 35.65080 49.87677 49.89146 49.92360 49.93567 50.01165 50.02058 50.04869 189.16228 189.30768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582939 -0.195210 -0.225778 -0.299758 -0.239386 -0.130980 -0.327535 -0.436570 -0.334246 -0.330164 -0.119141 -0.372745 -0.176367 -0.454756 0.476817 -0.383584 -0.093000 0.149327 -0.235774 0.230758 0.355401 0.247098 -0.208374 -0.218223 -0.223732 0.389264 0.236005 0.177526 0.199392 0.211541 0.205015 0.200310 0.202739 0.191593 0.192347 0.197848 0.184944 0.185504 0.188957 0.00000 6.4535 3.5582 -10.9348 13.1863 -105.7478 -147.6211 -165.2522 0.2992 9.5171 -2.8175 33.7926 -8.0808 -25.7118 0.2992 9.5171 -2.8175 243.6009 102.7521 -73.7172 -6.4051 -26.3282 -89.0350 42.6517 3.0422 -54.4949 17.5223 -6569.5809 -2582.9239 -1916.8994 -11.6248 -156.6474 -107.7649 -58.7559 33.8853 1.1604 -1508.6499 -1479.2384 -822.1084 132.1707 4.0571 -112.0153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-06-10T00:00:00.000 0 Wavefunction thiencarbazone_methyl CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767805 RMSD=3.540e-09 Dipole=-2.3587621,0.328501,4.6089692 Quadrupole=25.563637,-7.7448028,-17.8188342,-1.9795468,5.1685378,4.9741392 PG=C01 [X(C12H14N4O7S2)] 0 1.5574486932 -0.2133419278 -1.9810371562 0 3.495121758 -1.6173857147 1.5592698268 0 1.7547070976 -1.3947293421 -2.8138920282 0 1.9911708383 1.087033962 -2.4909454248 0 -5.0138154924 -0.9296409963 1.1037643527 0 2.2565800607 2.6420520228 1.5763955881 0 -0.442028479 -2.082446933 -0.7734506484 0 -2.1404481224 1.7721068264 -1.2494343236 0 0.7671219621 2.1609755078 -0.0414732316 0 -0.1160615468 -0.0223211684 -1.7385455972 0 -2.0681066208 -0.4862410686 -0.5599099865 0 -3.8211730454 0.6917511374 -0.0318458774 0 -2.9108111689 -1.3502791248 0.152390943 0 2.2537841952 -0.5099244076 -0.3736589613 0 2.8440701656 -1.7115857659 -0.0513591464 0 2.3215834919 0.4878144378 0.6736697665 0 2.9795922696 0.0097456834 1.7716388968 0 -0.8294568261 -0.9547946175 -1.0073272511 0 3.0039940744 -2.9884459294 -0.8147812899 0 -2.6202542637 0.7954030649 -0.6873487838 0 -3.9294020797 -0.5972872317 0.4369960584 0 1.6970315359 1.8306003308 0.6701914748 0 -4.8009377886 1.763695845 0.1215154809 0 -5.0891189488 -2.299525708 1.5884048428 0 1.654306224 3.9534726252 1.7237685525 0 -0.412048547 0.9554711262 -1.6676131893 0 3.1601861409 0.5272070171 2.7016030668 0 3.4715348052 -3.7525253227 -0.1921816433 0 2.0331501525 -3.3556675268 -1.1493786732 0 3.6265505648 -2.8339864518 -1.6975839842 0 -5.7305045708 1.4897986589 -0.376471465 0 -4.3870556294 2.6583079644 -0.3388294261 0 -4.9841028925 1.9465812147 1.1796603912 0 -4.2638862454 -2.4943946758 2.2739908161 0 -5.0634868279 -2.9910342319 0.7458017839 0 -6.0420613277 -2.3606649609 2.1066700343 0 1.7318864774 4.5073037944 0.7878552028 0 2.2277368989 4.4430491071 2.506905898 0 0.6089707546 3.8533746505 2.0175604098 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5574,-.2133,-1.981;3.4951,-1.6174,1.5593;1.7547,-1.3947,-2.8139;1.9912,1.087,-2.4909;-5.0138,-.9296,1.1038;2.2566,2.6421,1.5764;-.442,-2.0824,-.7735;-2.1404,1.7721,-1.2494;.7671,2.161,-.0415;-.1161,-.0223,-1.7385;-2.0681,-.4862,-.5599;-3.8212,.6918,-.0318;-2.9108,-1.3503,.1524;2.2538,-.5099,-.3737;2.8441,-1.7116,-.0514;2.3216,.4878,.6737;2.9796,.0097,1.7716;-.8295,-.9548,-1.0073;3.004,-2.9884,-.8148;-2.6203,.7954,-.6873;-3.9294,-.5973,.437;1.697,1.8306,.6702;-4.8009,1.7637,.1215;-5.0891,-2.2995,1.5884;1.6543,3.9535,1.7238;-.412,.9555,-1.6676;3.1602,.5272,2.7016;3.4715,-3.7525,-.1922;2.0332,-3.3557,-1.1494;3.6266,-2.834,-1.6976;-5.7305,1.4898,-.3765;-4.3871,2.6583,-.3388;-4.9841,1.9466,1.1797;-4.2639,-2.4944,2.274;-5.0635,-2.991,.7458;-6.0421,-2.3607,2.1067;1.7319,4.5073,.7879;2.2277,4.443,2.5069;.609,3.8534,2.0176; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum thiencarbazone_methyl CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2760.3765766957 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472946169 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273136 0.000000 1.458847 4.712023 0.000000 1.462566 5.097058 2.513833 0.000000 7.294559 8.548830 7.834363 8.127653 0.000000 4.614909 4.435886 5.985157 4.362544 8.114125 0.000000 2.991610 4.599893 3.076037 4.349236 5.074853 5.926648 0.000000 4.260480 7.151023 5.258195 4.368175 4.592736 5.298677 4.238959 0.000000 3.166056 4.927512 4.615698 2.941353 6.654526 2.251093 4.472636 3.172436 0.000000 1.701743 5.143973 2.557274 2.497439 5.734976 4.870025 2.298213 2.749062 2.902904 0.000000 3.903681 6.059696 4.529867 4.762544 3.411981 5.749168 2.288581 2.362374 3.913445 2.326990 0.000000 5.792073 7.835300 6.571425 6.323509 2.311043 6.582492 4.434498 2.339771 4.817797 4.141325 2.177099 0.000000 5.080304 6.564041 5.528822 6.079239 2.346204 6.683444 2.736447 3.508257 5.088584 3.626257 1.401458 2.243343 0.000000 1.776657 2.550216 2.643236 2.664985 7.428119 3.706437 3.146437 5.028313 3.074771 2.777920 4.325967 6.202094 5.258894 0.000000 2.761121 1.739790 2.986419 3.809369 7.980734 4.684964 3.384878 6.198138 4.394376 3.802972 5.088180 7.085328 5.769811 1.377064 0.000000 2.850086 2.567751 4.003549 3.237750 7.483464 2.336638 4.042023 5.025680 2.393167 3.467151 4.662605 6.186501 5.570303 1.448094 2.374030 0.000000 4.019308 1.720008 4.949746 4.506346 8.076080 2.736769 4.749973 6.200614 3.579133 4.680331 5.582239 7.068812 6.258473 2.323609 2.510910 1.366405 0.000000 2.682383 5.072320 3.183571 3.784987 4.686811 5.397829 1.215071 3.035343 3.631799 1.383156 1.397848 3.551485 2.415241 3.178965 3.870582 3.851743 4.812676 0.000000 3.339738 2.785163 2.845539 4.521601 8.497339 6.162699 3.563371 7.022611 5.667287 4.402952 5.661466 7.793571 6.213206 2.626875 1.496249 3.842598 3.959712 4.343749 0.000000 4.488251 6.947422 5.334712 4.960166 3.451521 5.684907 3.610277 1.224787 3.708943 2.836313 1.401328 1.372091 2.322399 5.055545 6.045520 5.135050 6.166211 2.524388 6.779817 0.000000 6.008313 7.577840 6.596460 6.816375 1.315671 7.075163 3.979027 3.414445 5.467567 4.427768 2.114373 1.375916 1.298277 6.236713 6.881866 6.348880 7.062858 3.438538 7.440200 2.217567 0.000000 3.350552 3.989009 4.748149 3.260705 7.269277 1.338938 4.687389 4.291228 1.216695 3.538734 4.588809 5.678064 5.623018 2.622528 3.792547 1.480929 2.484685 4.117722 5.209271 4.642575 6.132355 0.000000 6.982728 9.073227 7.846575 7.308595 2.874751 7.259252 5.881655 2.992955 5.584594 5.347686 3.604847 1.460316 3.642852 7.428570 8.399620 7.256932 8.144685 4.943393 9.185666 2.519372 2.536404 6.521436 0.000000 7.827512 8.611350 8.187602 8.845360 1.455036 8.853171 5.217369 5.772883 7.539770 6.401997 4.126715 3.630515 2.776370 7.808367 8.122191 7.970227 8.394666 5.166319 8.470442 4.566501 2.359725 7.997055 4.329501 0.000000 5.576496 5.869423 7.014535 5.108205 8.288127 1.450612 6.860251 5.291356 2.667624 5.561363 6.227568 6.610740 7.172120 4.967946 6.054709 3.682221 4.160728 6.141584 7.513729 5.835988 7.317308 2.370324 7.002322 9.197396 0.000000 2.311553 5.683163 3.395913 2.543747 5.693017 4.526558 3.166918 1.956817 2.342651 1.024069 2.459282 3.790437 3.856516 3.305808 4.508634 3.629470 4.921999 2.063813 5.286885 2.421304 4.383174 3.267935 4.807968 6.562899 4.975872 0.000000 5.004428 2.452832 6.007487 5.351875 8.455164 2.560306 5.644665 6.727347 3.990041 5.545331 6.244965 7.499213 6.846930 3.369635 3.562432 2.194839 1.079451 5.645329 4.974854 6.705998 7.526964 2.822461 8.459625 8.790942 3.868221 5.659887 0.000000 4.403357 2.761695 3.921743 5.558518 9.036001 6.744968 4.294533 7.945672 6.504310 5.401529 6.441387 8.541715 6.828166 3.468474 2.139854 4.478009 4.272386 5.195218 1.090890 7.618316 8.070022 5.921473 9.947910 8.863774 8.145894 6.278881 5.175619 0.000000 3.285142 3.534934 2.587163 4.641030 7.786012 6.591844 2.808722 6.612337 5.767463 4.009667 5.039979 7.204414 5.491716 2.957816 2.136877 4.263690 4.555667 3.738835 1.090571 6.252922 6.758497 5.506468 8.632949 7.703091 7.862698 4.983320 5.583635 1.772758 0.000000 3.351016 3.479150 2.611782 4.321839 9.280626 6.525547 4.239360 7.394269 5.989047 4.681270 6.263811 8.406789 6.954200 3.006415 2.140588 4.284874 4.532204 4.885061 1.091226 7.294903 8.164048 5.575641 9.770894 9.329859 7.852707 5.538156 5.555895 1.770305 1.763974 0.000000 7.654383 9.925415 8.383908 8.016077 2.925479 8.302704 6.394256 3.705438 6.540784 5.971911 4.165518 2.097902 4.036881 8.230903 9.158487 8.181864 9.092344 5.513101 9.825388 3.201950 2.874305 7.508658 1.089544 4.316375 8.063258 5.498957 9.457563 10.592141 9.184240 10.392061 0.000000 6.802966 9.165864 7.763652 6.912473 3.917561 6.914206 6.182790 2.581046 5.186647 5.233199 3.913386 2.069253 4.299926 7.357966 8.453862 7.123344 8.107802 5.114480 9.313430 2.591036 3.377906 6.222487 1.087909 5.365374 6.513817 4.523936 8.411105 10.142866 8.834248 9.809658 1.780923 0.000000 7.579391 9.205608 8.516125 7.928847 2.877377 7.284818 6.377942 3.743970 5.883343 6.007523 4.177052 2.096366 4.027792 7.799630 8.727995 7.467066 8.217190 5.519237 9.599062 3.224704 2.852229 6.701535 1.089343 4.267028 6.956446 5.476582 8.405973 10.288808 9.098357 10.260395 1.785304 1.780121 0.000000 7.562830 7.841057 7.957341 8.640428 2.092911 8.329838 4.905425 5.926765 7.234977 6.278220 4.109151 3.957828 2.764236 7.309460 7.519514 7.404256 7.680564 4.993268 7.912439 4.721634 2.661850 7.537260 4.801345 1.090418 8.769421 6.501882 8.026816 8.215938 7.218997 8.840120 5.004969 5.778611 4.630177 0.000000 7.680365 8.706229 7.855404 8.767860 2.092832 9.273884 4.948892 5.934024 7.820422 6.281899 4.117180 3.963709 2.770961 7.807148 8.049963 8.163752 8.645701 5.014653 8.217036 4.728680 2.666746 8.304125 4.802720 1.090331 9.711402 6.560134 9.155980 8.620109 7.354381 9.028375 4.667148 5.792154 4.957276 1.794819 0.000000 8.892294 9.581752 9.270090 9.877121 2.027545 9.704423 6.303401 6.600441 8.451315 7.441170 5.139692 4.338530 3.826854 8.854283 9.167427 8.950859 9.333881 6.232551 9.526810 5.429187 3.218795 8.917608 4.742529 1.086479 9.962380 7.545795 9.663080 9.885874 8.763614 10.400886 4.592290 5.823195 4.531114 1.791029 1.790792 0.000000 5.475554 6.419961 6.914268 4.745104 8.669756 2.091952 7.112552 5.160119 2.669047 5.505916 6.418092 6.787254 7.501315 5.176299 6.373054 4.064121 4.769972 6.294258 7.770004 5.907247 7.630868 2.679515 7.116824 9.669536 1.090267 4.820923 4.641513 8.497742 8.103700 7.978828 8.133159 6.490736 7.198286 9.337113 10.119483 10.456698 0.000000 6.501761 6.263637 7.912920 6.024726 9.125496 2.027381 7.776277 6.350202 3.719609 6.592176 7.222017 7.556905 8.093891 5.729771 6.693588 4.360441 4.556323 7.129725 8.176998 6.856501 8.221914 3.237292 7.891216 9.992114 1.087112 6.046344 4.030036 8.717772 8.615466 8.519957 8.964885 7.418827 7.746261 9.503870 10.560730 10.716356 1.790288 0.000000 5.781572 6.202348 7.224835 5.467151 7.438279 2.092019 6.642915 4.750183 2.669990 5.445643 5.713349 5.815677 6.553300 5.240393 6.343885 4.008251 4.522589 5.859822 7.782596 5.205345 6.550069 2.662873 6.101545 8.397058 1.090440 4.798003 4.247353 8.421814 8.001755 8.223678 7.176826 5.651640 5.968284 8.006539 8.979982 9.102662 1.789061 1.790971 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6558,-.582,1.697;-3.4638,-1.0517,-2.1461;-1.8938,-1.9269,2.2096;-2.0998,.5624,2.4922;5.0255,-.6348,-1.23;-2.1953,3.0633,-1.0811;.3759,-2.1341,.1438;2.0819,1.4609,1.6048;-.7735,2.1792,.4237;.0272,-.3652,1.5689;2.0204,-.5607,.3841;3.8011,.6814,.2223;2.8841,-1.2395,-.4862;-2.291,-.4676,.0418;-2.8768,-1.5451,-.5845;-2.3108,.7557,-.7329;-2.9289,.5696,-1.9372;.762,-1.1036,.659;-3.0754,-2.9664,-.1611;2.5763,.6423,.8395;3.9183,-.4567,-.542;-1.6773,2.0469,-.3801;4.7937,1.7423,.37;5.11,-1.8469,-2.0305;-1.5784,4.3612,-.8829;.3327,.5955,1.7489;-3.0694,1.3004,-2.7191;-3.5237,-3.5485,-.9675;-2.121,-3.4198,.1088;-3.7308,-3.0209,.7096;5.7011,1.3404,.8196;4.3685,2.5048,1.019;5.0193,2.1738,-.6045;4.3107,-1.8558,-2.7723;5.0466,-2.7219,-1.3831;6.0819,-1.7959,-2.5133;-1.6885,4.6722,.1562;-2.1174,5.0357,-1.5435;-.5232,4.3184,-1.1543; 0.2727993 0.1321513 0.1189176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678054336 -2008.07678054 1 2.002424490255e+03 -1.025094754805e+04 3.480100637887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6874 264.51 0.0248 0.000 101 102 0.69037 101 103 -0.12454 -2007.90452249 2 Singlet-A 4.8546 255.40 0.1163 0.000 101 102 0.11589 101 103 0.66930 101 104 0.14217 3 Singlet-A 4.9813 248.90 0.0786 0.000 98 102 -0.10767 99 102 -0.12059 99 103 -0.15317 100 102 0.61257 100 103 -0.20911 4 Singlet-A 5.1377 241.32 0.0022 0.000 98 102 -0.33847 99 102 0.30053 100 102 0.12743 100 103 0.48498 101 104 0.10756 5 Singlet-A 5.2019 238.34 0.0525 0.000 98 102 0.20582 99 102 -0.10717 101 103 -0.13063 101 104 0.63774 6 Singlet-A 5.2191 237.56 0.0068 0.000 97 102 -0.10147 98 102 0.46266 100 102 0.20358 100 103 0.37164 100 104 0.10337 101 104 -0.21893 7 Singlet-A 5.3975 229.71 0.0083 0.000 98 102 -0.17265 99 102 -0.37986 100 102 -0.10535 100 104 0.51633 8 Singlet-A 5.5661 222.75 0.2278 0.000 98 102 0.10373 99 102 0.37027 99 103 -0.36696 100 102 -0.11979 100 103 -0.19211 100 104 0.37500 9 Singlet-A 5.7703 214.87 0.2446 0.000 99 102 0.23332 99 103 0.50463 99 104 0.23662 99 105 0.10782 100 103 -0.12116 100 104 0.14139 100 105 0.21703 10 Singlet-A 5.8843 210.70 0.0126 0.000 94 103 0.18628 94 104 0.15508 95 103 0.34384 95 104 0.23405 96 103 -0.32083 96 104 -0.23764 97 103 -0.12339 99 103 -0.10454 100 105 0.12813 PT41790S 2022-06-10T02:21:35.000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14890 -19.14836 -19.13570 -19.13337 -19.13179 -14.42241 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23772 -10.22882 -10.22813 -10.22442 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12852 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11260 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79746 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63418 -0.62606 -0.59292 -0.58719 -0.57877 -0.54884 -0.54489 -0.54002 -0.52774 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41427 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38018 -0.37139 -0.36523 -0.36078 -0.35486 -0.34776 -0.34388 -0.33114 -0.32387 -0.31938 -0.31398 -0.30845 -0.30494 -0.28877 -0.26755 -0.25521 -0.06345 -0.05515 -0.04191 -0.01126 -0.00260 0.00815 0.01564 0.01807 0.02312 0.02399 0.02777 0.03076 0.03177 0.03545 0.03676 0.03812 0.04126 0.04675 0.04830 0.05154 0.05366 0.05570 0.06177 0.06276 0.06610 0.07067 0.07443 0.07890 0.08083 0.08217 0.08635 0.08897 0.09201 0.09328 0.09541 0.10015 0.10955 0.11208 0.11337 0.11643 0.11859 0.12258 0.12637 0.12854 0.13227 0.13465 0.14031 0.14073 0.14314 0.14601 0.14724 0.15353 0.15485 0.15771 0.16266 0.16433 0.16654 0.17012 0.17181 0.17650 0.17883 0.18321 0.18598 0.18812 0.19184 0.19403 0.19530 0.20037 0.20339 0.20844 0.20975 0.21322 0.21529 0.21888 0.22229 0.22475 0.22725 0.23260 0.23462 0.23711 0.23927 0.24149 0.24325 0.25151 0.25234 0.25590 0.25954 0.26180 0.26383 0.26782 0.26874 0.27278 0.27702 0.27808 0.28211 0.28520 0.29040 0.29363 0.29473 0.29955 0.30113 0.30555 0.31098 0.31270 0.31531 0.31579 0.32055 0.32467 0.32877 0.32948 0.33056 0.33434 0.34131 0.34461 0.35043 0.35229 0.35483 0.35849 0.36395 0.36634 0.36777 0.37341 0.37902 0.38011 0.38702 0.38930 0.39613 0.39714 0.40283 0.40604 0.40983 0.41624 0.42342 0.42645 0.43075 0.43396 0.44023 0.44593 0.44759 0.45243 0.45314 0.46754 0.46876 0.47253 0.48233 0.49158 0.49509 0.50233 0.50721 0.51245 0.51454 0.52670 0.53251 0.53428 0.53879 0.54946 0.55852 0.56393 0.56961 0.57886 0.58053 0.59280 0.59854 0.60222 0.60739 0.61262 0.61453 0.62027 0.63092 0.63183 0.64115 0.64370 0.65773 0.66445 0.67026 0.67314 0.68194 0.68531 0.69193 0.69701 0.70378 0.70672 0.71862 0.71977 0.72293 0.73116 0.73507 0.73727 0.74256 0.74555 0.75503 0.75775 0.76149 0.77904 0.78354 0.79077 0.79629 0.81343 0.82023 0.83201 0.84025 0.84635 0.85439 0.86759 0.87206 0.87625 0.88578 0.89006 0.90128 0.91307 0.91930 0.92452 0.93842 0.94494 0.95150 0.95372 0.96379 0.96899 0.97656 0.98805 0.99424 1.00574 1.01287 1.01700 1.01992 1.02709 1.03596 1.04032 1.04558 1.05093 1.05539 1.05908 1.07779 1.08598 1.09077 1.10924 1.12330 1.12626 1.12723 1.13782 1.14421 1.14841 1.15951 1.16115 1.17126 1.17554 1.18722 1.19250 1.20427 1.20501 1.21120 1.21364 1.22316 1.22786 1.22972 1.24023 1.24888 1.26126 1.27448 1.28413 1.28781 1.29676 1.31047 1.31705 1.31796 1.32882 1.33087 1.34522 1.34792 1.36631 1.37727 1.37941 1.40830 1.41747 1.42728 1.43111 1.43896 1.44279 1.44846 1.45411 1.45699 1.46693 1.47548 1.47817 1.48246 1.48424 1.52225 1.54162 1.54340 1.54598 1.55604 1.56658 1.57898 1.58362 1.59342 1.59962 1.60487 1.61224 1.61957 1.63484 1.64902 1.65687 1.66585 1.67137 1.68080 1.68508 1.69706 1.70267 1.70900 1.71652 1.72311 1.73317 1.73668 1.74027 1.75349 1.76639 1.76902 1.78095 1.78689 1.79617 1.80318 1.82334 1.83161 1.83846 1.85212 1.85705 1.85993 1.87226 1.88291 1.89377 1.92200 1.95066 1.95455 1.96403 1.97737 1.98271 1.98793 1.99525 2.00287 2.02408 2.03428 2.04901 2.05454 2.06186 2.06471 2.08639 2.10013 2.10545 2.10924 2.11356 2.12079 2.12991 2.13939 2.14791 2.16487 2.18126 2.18910 2.20295 2.20650 2.21952 2.23565 2.25989 2.28108 2.32377 2.37924 2.38113 2.42005 2.43205 2.43809 2.44048 2.45213 2.45936 2.47545 2.48171 2.50040 2.50470 2.51727 2.52913 2.53218 2.54081 2.54439 2.54605 2.54934 2.55438 2.56177 2.57013 2.58452 2.58747 2.60568 2.63034 2.63454 2.63855 2.65697 2.67054 2.67885 2.70087 2.71078 2.72732 2.73938 2.75677 2.77932 2.79552 2.79790 2.80412 2.81029 2.81701 2.82066 2.82392 2.83168 2.83773 2.84981 2.85856 2.87825 2.88188 2.89000 2.89402 2.89745 2.90061 2.92053 2.92757 2.93954 2.94936 2.95653 2.98398 2.99458 3.00510 3.01586 3.02890 3.03743 3.04537 3.04837 3.05939 3.08754 3.09915 3.11021 3.12659 3.16847 3.17296 3.19340 3.21549 3.22124 3.22253 3.23192 3.25189 3.32341 3.33684 3.34596 3.36185 3.36962 3.39645 3.42114 3.44051 3.46778 3.50548 3.54514 3.55415 3.57339 3.58621 3.59666 3.60090 3.65220 3.67758 3.71695 3.74607 3.75620 3.77999 3.78688 3.80246 3.81089 3.83046 3.83708 3.84195 3.84684 3.93846 3.94393 3.96827 3.97903 4.00137 4.04160 4.04242 4.05815 4.06066 4.11222 4.17570 4.27468 4.33149 4.41191 4.55079 4.67819 4.79333 4.95287 4.97815 5.00705 5.05311 5.05580 5.05954 5.07259 5.09383 5.10514 5.11119 5.12216 5.16624 5.21933 5.27187 5.30950 5.34672 5.34882 5.37883 5.48688 5.63624 5.74752 5.83879 5.85807 5.90013 7.98975 8.19458 17.27101 17.36748 17.43542 17.46163 17.50996 17.56552 23.55305 23.76308 23.82167 23.85169 23.85660 23.86830 23.91446 23.92375 23.94479 23.96270 24.03930 24.09805 35.45506 35.51128 35.56934 35.65080 49.87677 49.89146 49.92360 49.93567 50.01165 50.02058 50.04869 189.16228 189.30768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582939 -0.195210 -0.225778 -0.299758 -0.239386 -0.130981 -0.327535 -0.436570 -0.334246 -0.330164 -0.119141 -0.372745 -0.176367 -0.454756 0.476817 -0.383583 -0.093000 0.149327 -0.235774 0.230758 0.355401 0.247098 -0.208374 -0.218223 -0.223732 0.389264 0.236005 0.177526 0.199392 0.211541 0.205015 0.200310 0.202739 0.191593 0.192347 0.197848 0.184944 0.185504 0.188957 -0.00000 6.4535 3.5582 -10.9348 13.1863 -105.7478 -147.6211 -165.2522 0.2992 9.5171 -2.8176 33.7926 -8.0808 -25.7118 0.2992 9.5171 -2.8176 243.6009 102.7521 -73.7172 -6.4051 -26.3282 -89.0350 42.6517 3.0422 -54.4949 17.5223 -6569.5812 -2582.9238 -1916.8994 -11.6248 -156.6474 -107.7649 -58.7559 33.8853 1.1604 -1508.6500 -1479.2384 -822.1084 132.1707 4.0571 -112.0153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-06-10T00:00:00.000 0 Electronic spectrum thiencarbazone_methyl CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767805 RMSD=6.218e-09 PG=C01 [X(C12H14N4O7S2)] 0 1.5574486932 -0.2133419278 -1.9810371562 0 3.495121758 -1.6173857147 1.5592698268 0 1.7547070976 -1.3947293421 -2.8138920282 0 1.9911708383 1.087033962 -2.4909454248 0 -5.0138154924 -0.9296409963 1.1037643527 0 2.2565800607 2.6420520228 1.5763955881 0 -0.442028479 -2.082446933 -0.7734506484 0 -2.1404481224 1.7721068264 -1.2494343236 0 0.7671219621 2.1609755078 -0.0414732316 0 -0.1160615468 -0.0223211684 -1.7385455972 0 -2.0681066208 -0.4862410686 -0.5599099865 0 -3.8211730454 0.6917511374 -0.0318458774 0 -2.9108111689 -1.3502791248 0.152390943 0 2.2537841952 -0.5099244076 -0.3736589613 0 2.8440701656 -1.7115857659 -0.0513591464 0 2.3215834919 0.4878144378 0.6736697665 0 2.9795922696 0.0097456834 1.7716388968 0 -0.8294568261 -0.9547946175 -1.0073272511 0 3.0039940744 -2.9884459294 -0.8147812899 0 -2.6202542637 0.7954030649 -0.6873487838 0 -3.9294020797 -0.5972872317 0.4369960584 0 1.6970315359 1.8306003308 0.6701914748 0 -4.8009377886 1.763695845 0.1215154809 0 -5.0891189488 -2.299525708 1.5884048428 0 1.654306224 3.9534726252 1.7237685525 0 -0.412048547 0.9554711262 -1.6676131893 0 3.1601861409 0.5272070171 2.7016030668 0 3.4715348052 -3.7525253227 -0.1921816433 0 2.0331501525 -3.3556675268 -1.1493786732 0 3.6265505648 -2.8339864518 -1.6975839842 0 -5.7305045708 1.4897986589 -0.376471465 0 -4.3870556294 2.6583079644 -0.3388294261 0 -4.9841028925 1.9465812147 1.1796603912 0 -4.2638862454 -2.4943946758 2.2739908161 0 -5.0634868279 -2.9910342319 0.7458017839 0 -6.0420613277 -2.3606649609 2.1066700343 0 1.7318864774 4.5073037944 0.7878552028 0 2.2277368989 4.4430491071 2.506905898 0 0.6089707546 3.8533746505 2.0175604098 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5574,-.2133,-1.981;3.4951,-1.6174,1.5593;1.7547,-1.3947,-2.8139;1.9912,1.087,-2.4909;-5.0138,-.9296,1.1038;2.2566,2.6421,1.5764;-.442,-2.0824,-.7735;-2.1404,1.7721,-1.2494;.7671,2.161,-.0415;-.1161,-.0223,-1.7385;-2.0681,-.4862,-.5599;-3.8212,.6918,-.0318;-2.9108,-1.3503,.1524;2.2538,-.5099,-.3737;2.8441,-1.7116,-.0514;2.3216,.4878,.6737;2.9796,.0097,1.7716;-.8295,-.9548,-1.0073;3.004,-2.9884,-.8148;-2.6203,.7954,-.6873;-3.9294,-.5973,.437;1.697,1.8306,.6702;-4.8009,1.7637,.1215;-5.0891,-2.2995,1.5884;1.6543,3.9535,1.7238;-.412,.9555,-1.6676;3.1602,.5272,2.7016;3.4715,-3.7525,-.1922;2.0332,-3.3557,-1.1494;3.6266,-2.834,-1.6976;-5.7305,1.4898,-.3765;-4.3871,2.6583,-.3388;-4.9841,1.9466,1.1797;-4.2639,-2.4944,2.274;-5.0635,-2.991,.7458;-6.0421,-2.3607,2.1067;1.7319,4.5073,.7879;2.2277,4.443,2.5069;.609,3.8534,2.0176; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiencarbazone_methyl CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1267 A 1117 A 1117 1632 1267 101 101 2760.3765766957 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472946169 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273136 0.000000 1.458847 4.712023 0.000000 1.462566 5.097058 2.513833 0.000000 7.294559 8.548830 7.834363 8.127653 0.000000 4.614909 4.435886 5.985157 4.362544 8.114125 0.000000 2.991610 4.599893 3.076037 4.349236 5.074853 5.926648 0.000000 4.260480 7.151023 5.258195 4.368175 4.592736 5.298677 4.238959 0.000000 3.166056 4.927512 4.615698 2.941353 6.654526 2.251093 4.472636 3.172436 0.000000 1.701743 5.143973 2.557274 2.497439 5.734976 4.870025 2.298213 2.749062 2.902904 0.000000 3.903681 6.059696 4.529867 4.762544 3.411981 5.749168 2.288581 2.362374 3.913445 2.326990 0.000000 5.792073 7.835300 6.571425 6.323509 2.311043 6.582492 4.434498 2.339771 4.817797 4.141325 2.177099 0.000000 5.080304 6.564041 5.528822 6.079239 2.346204 6.683444 2.736447 3.508257 5.088584 3.626257 1.401458 2.243343 0.000000 1.776657 2.550216 2.643236 2.664985 7.428119 3.706437 3.146437 5.028313 3.074771 2.777920 4.325967 6.202094 5.258894 0.000000 2.761121 1.739790 2.986419 3.809369 7.980734 4.684964 3.384878 6.198138 4.394376 3.802972 5.088180 7.085328 5.769811 1.377064 0.000000 2.850086 2.567751 4.003549 3.237750 7.483464 2.336638 4.042023 5.025680 2.393167 3.467151 4.662605 6.186501 5.570303 1.448094 2.374030 0.000000 4.019308 1.720008 4.949746 4.506346 8.076080 2.736769 4.749973 6.200614 3.579133 4.680331 5.582239 7.068812 6.258473 2.323609 2.510910 1.366405 0.000000 2.682383 5.072320 3.183571 3.784987 4.686811 5.397829 1.215071 3.035343 3.631799 1.383156 1.397848 3.551485 2.415241 3.178965 3.870582 3.851743 4.812676 0.000000 3.339738 2.785163 2.845539 4.521601 8.497339 6.162699 3.563371 7.022611 5.667287 4.402952 5.661466 7.793571 6.213206 2.626875 1.496249 3.842598 3.959712 4.343749 0.000000 4.488251 6.947422 5.334712 4.960166 3.451521 5.684907 3.610277 1.224787 3.708943 2.836313 1.401328 1.372091 2.322399 5.055545 6.045520 5.135050 6.166211 2.524388 6.779817 0.000000 6.008313 7.577840 6.596460 6.816375 1.315671 7.075163 3.979027 3.414445 5.467567 4.427768 2.114373 1.375916 1.298277 6.236713 6.881866 6.348880 7.062858 3.438538 7.440200 2.217567 0.000000 3.350552 3.989009 4.748149 3.260705 7.269277 1.338938 4.687389 4.291228 1.216695 3.538734 4.588809 5.678064 5.623018 2.622528 3.792547 1.480929 2.484685 4.117722 5.209271 4.642575 6.132355 0.000000 6.982728 9.073227 7.846575 7.308595 2.874751 7.259252 5.881655 2.992955 5.584594 5.347686 3.604847 1.460316 3.642852 7.428570 8.399620 7.256932 8.144685 4.943393 9.185666 2.519372 2.536404 6.521436 0.000000 7.827512 8.611350 8.187602 8.845360 1.455036 8.853171 5.217369 5.772883 7.539770 6.401997 4.126715 3.630515 2.776370 7.808367 8.122191 7.970227 8.394666 5.166319 8.470442 4.566501 2.359725 7.997055 4.329501 0.000000 5.576496 5.869423 7.014535 5.108205 8.288127 1.450612 6.860251 5.291356 2.667624 5.561363 6.227568 6.610740 7.172120 4.967946 6.054709 3.682221 4.160728 6.141584 7.513729 5.835988 7.317308 2.370324 7.002322 9.197396 0.000000 2.311553 5.683163 3.395913 2.543747 5.693017 4.526558 3.166918 1.956817 2.342651 1.024069 2.459282 3.790437 3.856516 3.305808 4.508634 3.629470 4.921999 2.063813 5.286885 2.421304 4.383174 3.267935 4.807968 6.562899 4.975872 0.000000 5.004428 2.452832 6.007487 5.351875 8.455164 2.560306 5.644665 6.727347 3.990041 5.545331 6.244965 7.499213 6.846930 3.369635 3.562432 2.194839 1.079451 5.645329 4.974854 6.705998 7.526964 2.822461 8.459625 8.790942 3.868221 5.659887 0.000000 4.403357 2.761695 3.921743 5.558518 9.036001 6.744968 4.294533 7.945672 6.504310 5.401529 6.441387 8.541715 6.828166 3.468474 2.139854 4.478009 4.272386 5.195218 1.090890 7.618316 8.070022 5.921473 9.947910 8.863774 8.145894 6.278881 5.175619 0.000000 3.285142 3.534934 2.587163 4.641030 7.786012 6.591844 2.808722 6.612337 5.767463 4.009667 5.039979 7.204414 5.491716 2.957816 2.136877 4.263690 4.555667 3.738835 1.090571 6.252922 6.758497 5.506468 8.632949 7.703091 7.862698 4.983320 5.583635 1.772758 0.000000 3.351016 3.479150 2.611782 4.321839 9.280626 6.525547 4.239360 7.394269 5.989047 4.681270 6.263811 8.406789 6.954200 3.006415 2.140588 4.284874 4.532204 4.885061 1.091226 7.294903 8.164048 5.575641 9.770894 9.329859 7.852707 5.538156 5.555895 1.770305 1.763974 0.000000 7.654383 9.925415 8.383908 8.016077 2.925479 8.302704 6.394256 3.705438 6.540784 5.971911 4.165518 2.097902 4.036881 8.230903 9.158487 8.181864 9.092344 5.513101 9.825388 3.201950 2.874305 7.508658 1.089544 4.316375 8.063258 5.498957 9.457563 10.592141 9.184240 10.392061 0.000000 6.802966 9.165864 7.763652 6.912473 3.917561 6.914206 6.182790 2.581046 5.186647 5.233199 3.913386 2.069253 4.299926 7.357966 8.453862 7.123344 8.107802 5.114480 9.313430 2.591036 3.377906 6.222487 1.087909 5.365374 6.513817 4.523936 8.411105 10.142866 8.834248 9.809658 1.780923 0.000000 7.579391 9.205608 8.516125 7.928847 2.877377 7.284818 6.377942 3.743970 5.883343 6.007523 4.177052 2.096366 4.027792 7.799630 8.727995 7.467066 8.217190 5.519237 9.599062 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8.421814 8.001755 8.223678 7.176826 5.651640 5.968284 8.006539 8.979982 9.102662 1.789061 1.790971 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6558,-.582,1.697;-3.4638,-1.0517,-2.1461;-1.8938,-1.9269,2.2096;-2.0998,.5624,2.4922;5.0255,-.6348,-1.23;-2.1953,3.0633,-1.0811;.3759,-2.1341,.1438;2.0819,1.4609,1.6048;-.7735,2.1792,.4237;.0272,-.3652,1.5689;2.0204,-.5607,.3841;3.8011,.6814,.2223;2.8841,-1.2395,-.4862;-2.291,-.4676,.0418;-2.8768,-1.5451,-.5845;-2.3108,.7557,-.7329;-2.9289,.5696,-1.9372;.762,-1.1036,.659;-3.0754,-2.9664,-.1611;2.5763,.6423,.8395;3.9183,-.4567,-.542;-1.6773,2.0469,-.3801;4.7937,1.7423,.37;5.11,-1.8469,-2.0305;-1.5784,4.3612,-.8829;.3327,.5955,1.7489;-3.0694,1.3004,-2.7191;-3.5237,-3.5485,-.9675;-2.121,-3.4198,.1088;-3.7308,-3.0209,.7096;5.7011,1.3404,.8196;4.3685,2.5048,1.019;5.0193,2.1738,-.6045;4.3107,-1.8558,-2.7723;5.0466,-2.7219,-1.3831;6.0819,-1.7959,-2.5133;-1.6885,4.6722,.1562;-2.1174,5.0357,-1.5435;-.5232,4.3184,-1.1543; 0.2727993 0.1321513 0.1189176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1117 RedAO= T EigKep= 1.43D-06 NBF= 1117 NBsUse= 1115 1.00D-06 EigRej= 4.88D-07 NBFU= 1115 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1216 1216 1216 1216 1216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.08094452873 -2008.22009163192 -0.139147103191 -2008.21682390800 0.003267723923 -2008.22294933927 -0.006125431269 -2008.22309261253 -0.000143273264 -2008.22310832203 -0.000015709497 -2008.22311090093 -0.000002578905 -2008.22311109221 -0.000000191275 -2008.22311111951 -0.000000027298 -2008.22311112120 -0.000000001691 -2008.22311112200 -0.000000000801 -2008.22311112184 0.000000000162 -2008.22311112 12 2.001820621019e+03 -1.025153592280e+04 3.481146551290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771631450 LenY= 3770024894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.31671 7.32818 7.34773 7.35289 7.36369 7.37156 7.37497 7.37858 7.40542 7.40678 7.41410 7.43621 7.46148 7.49712 7.55840 7.56924 7.61538 7.65677 7.67488 7.70961 7.72069 7.73765 7.79483 7.86867 7.87268 7.90988 7.93131 7.93689 7.93987 7.95018 7.95568 7.99329 8.03469 8.03817 8.06579 8.07832 8.08882 8.09892 8.17313 8.17954 8.19969 8.25321 8.26973 8.30958 8.37254 8.38028 8.40817 8.56145 8.66128 8.70501 9.20337 10.14761 10.33236 10.45829 10.48327 10.49926 10.50849 10.57849 10.60667 10.64704 10.67836 10.73963 10.80741 10.89596 11.03347 11.11258 11.12007 11.33627 11.38533 11.53188 12.23310 14.34222 14.35434 14.38562 14.38811 14.39429 14.40692 14.40927 14.42685 14.43207 14.44135 14.45883 14.46643 14.47703 14.49141 14.49384 14.50361 14.50813 14.52328 14.52893 14.53287 14.66113 14.66815 14.68076 14.69310 14.77307 14.79250 14.85909 14.88082 14.93563 15.02191 15.06903 15.07578 15.08796 15.10336 15.22088 17.45404 17.85972 17.93273 17.96674 17.98742 18.27577 24.05423 24.28793 24.30232 24.38884 24.44603 24.65691 25.11506 25.14003 25.20721 25.25182 25.37000 25.51372 35.99022 36.09289 36.22795 36.27910 50.08401 50.18891 50.21890 50.27749 50.45507 50.47659 50.48213 189.61064 190.22677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 1.194452 -0.307507 -0.633001 -0.637056 -0.602152 -0.582819 -0.822459 -0.846925 -0.706320 -0.625067 -0.678310 -0.810372 -0.728043 0.195711 0.479599 0.157651 -0.420333 1.420309 -0.539884 1.157813 1.349071 0.645168 -0.147217 -0.116414 -0.054990 0.333946 0.197185 0.156479 0.197662 0.197596 0.174249 0.184693 0.174669 0.180024 0.179992 0.168875 0.174615 0.160511 0.178598 -0.00000 6.5008 3.6058 -10.7135 13.0400 -104.2650 -147.1774 -163.9690 0.0978 9.0972 -3.0790 34.2055 -8.7070 -25.4986 0.0978 9.0972 -3.0790 245.6010 99.9485 -69.6550 -7.9488 -23.8733 -87.7041 41.4572 3.2363 -52.3604 17.3343 -6516.2071 -2592.9425 -1902.2784 -15.2447 -163.9717 -106.3572 -62.5087 28.8709 -1.0718 -1507.0794 -1472.0490 -816.5527 127.3195 3.4339 -110.5619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-06-10T00:00:00.000 0 Single Point thiencarbazone_methyl CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.2231111 RMSD=5.106e-09 Dipole=-2.3801977,0.3679897,4.5298491 Quadrupole=25.8528297,-8.268258,-17.5845718,-1.7633304,4.8993751,4.9915751 PG=C01 [X(C12H14N4O7S2)] 0 1.5574486932 -0.2133419278 -1.9810371562 0 3.495121758 -1.6173857147 1.5592698268 0 1.7547070976 -1.3947293421 -2.8138920282 0 1.9911708383 1.087033962 -2.4909454248 0 -5.0138154924 -0.9296409963 1.1037643527 0 2.2565800607 2.6420520228 1.5763955881 0 -0.442028479 -2.082446933 -0.7734506484 0 -2.1404481224 1.7721068264 -1.2494343236 0 0.7671219621 2.1609755078 -0.0414732316 0 -0.1160615468 -0.0223211684 -1.7385455972 0 -2.0681066208 -0.4862410686 -0.5599099865 0 -3.8211730454 0.6917511374 -0.0318458774 0 -2.9108111689 -1.3502791248 0.152390943 0 2.2537841952 -0.5099244076 -0.3736589613 0 2.8440701656 -1.7115857659 -0.0513591464 0 2.3215834919 0.4878144378 0.6736697665 0 2.9795922696 0.0097456834 1.7716388968 0 -0.8294568261 -0.9547946175 -1.0073272511 0 3.0039940744 -2.9884459294 -0.8147812899 0 -2.6202542637 0.7954030649 -0.6873487838 0 -3.9294020797 -0.5972872317 0.4369960584 0 1.6970315359 1.8306003308 0.6701914748 0 -4.8009377886 1.763695845 0.1215154809 0 -5.0891189488 -2.299525708 1.5884048428 0 1.654306224 3.9534726252 1.7237685525 0 -0.412048547 0.9554711262 -1.6676131893 0 3.1601861409 0.5272070171 2.7016030668 0 3.4715348052 -3.7525253227 -0.1921816433 0 2.0331501525 -3.3556675268 -1.1493786732 0 3.6265505648 -2.8339864518 -1.6975839842 0 -5.7305045708 1.4897986589 -0.376471465 0 -4.3870556294 2.6583079644 -0.3388294261 0 -4.9841028925 1.9465812147 1.1796603912 0 -4.2638862454 -2.4943946758 2.2739908161 0 -5.0634868279 -2.9910342319 0.7458017839 0 -6.0420613277 -2.3606649609 2.1066700343 0 1.7318864774 4.5073037944 0.7878552028 0 2.2277368989 4.4430491071 2.506905898 0 0.6089707546 3.8533746505 2.0175604098