Gaussian 16 GINC-ESTREMERA APULGAR Optimization sulfentrazone CONF15 water EM64L-G16RevC.01 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 98 98 590 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C11H10Cl2F2N4O3S)] C1[X(C11H10Cl2F2N4O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 377.11050639999985 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9774,3.0589,-.0601;4.1599,1.5514,-.1846;3.3561,-2.1862,1.1345;-5.739,.4186,-.8962;-5.2796,-1.6944,-.8396;-2.1151,.1042,-2.2512;2.071,-2.6421,1.6389;4.351,-3.1575,.7148;-1.5527,.1551,.0008;-3.6033,-.2182,-.4664;-2.2014,.0343,1.1984;3.0571,-1.2549,-.2189;-.1889,.4846,-.0626;-2.3783,.0268,-1.0674;-3.4297,-.1962,.9068;2.1142,-.2141,-.1575;.7599,-.5178,-.1196;.2081,1.8171,-.0885;2.4899,1.1298,-.1577;1.5498,2.1461,-.1415;-4.7858,-.489,-1.1965;-4.5022,-.4006,1.9017;4.0716,-1.0966,2.3378;.4369,-1.5484,-.1511;3.9057,-1.0575,-.7429;1.8637,3.1803,-.1579;-4.5847,-.4731,-2.2655;-5.2861,.3492,1.8001;-4.0793,-.3202,2.8997;-4.9585,-1.3846,1.8018;3.3795,-.2847,2.5542;4.2482,-1.6724,3.2458;5.0141,-.7068,1.9606; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4963741/Gau-14479.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4963741/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/water #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 sulfentrazone CONF15 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 35 35 32 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 5 6 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 18 19 20 21 22 22 22 23 23 23 18 19 7 8 12 23 21 21 14 11 13 14 14 15 21 15 16 25 17 18 22 17 19 24 20 20 26 27 28 29 30 31 32 33 1.7171 1.7226 1.4538 1.4525 1.6699 1.7739 1.3499 1.3507 1.2152 1.3673 1.4045 1.3561 1.3863 1.3843 1.4159 1.2833 1.4057 1.0166 1.3814 1.3906 1.4771 1.3884 1.3955 1.0805 1.3824 1.3845 1.0809 1.0879 1.0895 1.0869 1.0892 1.0886 1.0896 1.0875 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 7 7 7 8 8 12 11 11 13 14 14 15 9 3 3 16 9 9 17 6 6 9 10 10 11 12 12 17 13 13 16 1 1 13 2 2 16 18 18 19 4 4 4 5 5 10 15 15 15 28 28 29 3 3 3 31 31 32 3 3 3 3 3 3 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 12 23 12 23 23 13 14 14 15 21 21 15 16 25 25 17 18 18 9 10 10 11 22 22 17 19 19 16 24 24 13 20 20 16 20 20 19 26 26 5 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 119.7357 107.3301 108.2893 105.1544 109.2944 106.2264 121.3904 113.1238 125.3001 108.4499 123.244 128.2647 105.7207 119.8384 112.1252 116.0188 119.9063 120.1884 119.8982 129.0075 128.6836 102.3088 110.3787 125.0905 124.53 119.5757 122.1675 118.2461 120.8232 119.206 119.9633 119.708 119.9075 120.3841 119.7834 118.6108 121.6054 118.9987 120.6697 120.3273 106.4467 110.2708 109.837 109.8577 109.8919 110.4575 111.371 109.0066 111.5598 108.342 108.1644 108.2974 109.6655 107.8269 109.5431 109.354 110.6466 109.7549 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 7 7 8 8 23 23 7 7 7 8 8 8 12 12 12 13 14 11 11 14 14 11 11 13 13 15 15 21 21 14 14 21 21 14 14 14 15 15 15 9 9 3 3 25 25 9 9 18 18 9 9 17 17 10 10 10 11 11 11 12 12 19 19 12 12 17 17 1 1 13 13 2 2 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 16 25 16 25 16 25 31 32 33 31 32 33 31 32 33 15 15 17 18 17 18 6 10 6 10 6 9 6 9 11 22 11 22 4 5 27 4 5 27 10 22 17 19 17 19 16 24 16 24 1 20 1 20 28 29 30 28 29 30 13 24 13 24 2 20 2 20 19 26 19 26 18 26 18 26 50.7336 -168.0872 179.2559 -39.5649 -64.9365 76.2427 -55.7954 63.1912 -177.409 172.2006 -68.8128 50.587 59.2241 178.2108 -62.3895 176.531 1.2326 92.9606 -88.014 -92.3389 86.6864 178.7065 -1.3873 3.6247 -176.4692 -179.0739 1.0195 3.0906 -176.816 -0.3447 179.3378 177.3496 -2.9678 -121.643 121.338 -0.0503 60.9723 -56.0467 -177.435 -0.5002 179.8151 -73.438 107.7731 146.8191 -31.9699 -178.7874 2.2136 2.1844 -176.8146 -0.672 179.5567 178.3534 -1.4179 -59.9788 -179.464 60.9893 119.66 0.1748 -119.372 -179.8298 -0.8383 -0.9935 177.998 -1.94 177.8253 179.2556 -0.9791 179.7191 0.4723 -0.51 -179.7569 -178.5079 0.7416 1.7241 -179.0264 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 613 A 590 A 956 613 2513.7908778918 33 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= 590 RedAO= T EigKep= 1.25D-06 NBF= 590 NBsUse= 588 1.00D-06 EigRej= 6.23D-07 NBFU= 588 Berny optimization. local minimum Step number 29 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00285 0.00533 0.00707 0.01149 0.01211 0.01724 0.01786 0.01906 0.02021 0.02102 0.02116 0.02190 0.02207 0.02277 0.02295 0.02317 0.02581 0.02821 0.03206 0.03868 0.04768 0.06283 0.06430 0.07550 0.07654 0.08149 0.08782 0.08847 0.11258 0.13456 0.13880 0.15498 0.15871 0.15957 0.16001 0.16020 0.16083 0.16137 0.16212 0.16483 0.18813 0.21384 0.21578 0.23521 0.23989 0.24302 0.24501 0.24754 0.24864 0.24925 0.25092 0.25491 0.25687 0.26144 0.26588 0.27643 0.29165 0.30666 0.31122 0.32319 0.33679 0.34838 0.34867 0.34944 0.34995 0.35145 0.35165 0.35238 0.35350 0.35656 0.35880 0.35977 0.39938 0.43362 0.43861 0.44655 0.44820 0.45088 0.45964 0.46064 0.48027 0.48484 0.49373 0.51183 0.51388 0.53293 0.55739 0.56814 0.68534 0.91100 0.94586 0.98214 -3.51471474e-08 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 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 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 3.30437 3.31364 2.77198 2.77365 3.20621 3.38588 2.58893 2.58837 2.31278 2.63386 2.67691 2.58395 2.64854 2.63486 2.68299 2.44751 2.68412 1.92336 2.62466 2.64340 2.79957 2.63314 2.65127 2.04309 2.62497 2.62422 2.04322 2.05580 2.06449 2.05826 2.06426 2.06024 2.06127 2.05815 2.08196 1.86782 1.89424 1.82853 1.91561 1.86294 2.11797 1.96882 2.19639 1.89669 2.14267 2.24371 1.84256 2.08206 1.91090 2.00658 2.08282 2.11214 2.08821 2.25952 2.23598 1.78765 1.92896 2.16669 2.18752 2.08297 2.13550 2.06456 2.11169 2.08535 2.08612 2.10582 2.07613 2.10114 2.09845 2.06484 2.11990 2.08012 2.10206 2.10061 1.84613 1.92656 1.91661 1.92674 1.91726 1.92891 1.92786 1.90462 1.92891 1.90714 1.88749 1.90759 1.88474 1.86320 1.88825 1.93293 1.95060 1.94053 0.98758 -2.93254 -3.06906 -0.70601 -1.03787 1.32519 -1.00301 1.07612 -3.11712 2.97703 -1.22702 0.86293 1.00471 3.08384 -1.10940 3.13395 -0.00892 1.21204 -1.93597 -1.92810 1.20708 -3.12032 0.01286 0.01992 -3.13008 3.12143 -0.01191 -0.00482 -3.13817 0.00739 -3.13811 3.13249 -0.01301 -2.12839 2.11995 -0.00469 1.03178 -1.00306 -3.12770 0.00066 -3.13698 -1.25797 1.90266 2.70233 -0.42022 -3.12338 0.02436 0.02454 -3.11091 0.02707 -3.12900 -3.12095 0.00616 -1.04581 3.14042 1.04227 2.09130 -0.00565 -2.10380 3.13301 -0.01474 -0.02685 3.10859 -0.01892 3.12159 3.14152 -0.00116 3.09395 -0.01775 -0.03341 3.13808 -3.11162 0.00010 0.03104 -3.14043 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 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 0.00001 -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 -0.00000 -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 0.00000 -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 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-0.00002 -0.00000 0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00020 0.00008 -0.00020 0.00008 -0.00019 0.00009 -0.00010 -0.00011 -0.00009 -0.00005 -0.00006 -0.00004 -0.00008 -0.00009 -0.00007 -0.00008 0.00003 -0.00019 -0.00013 -0.00033 -0.00026 0.00003 -0.00002 0.00015 0.00010 -0.00005 -0.00000 0.00011 0.00015 0.00002 0.00009 -0.00015 -0.00008 -0.00058 -0.00056 -0.00054 -0.00039 -0.00037 -0.00035 -0.00003 -0.00010 -0.00017 -0.00020 -0.00048 -0.00051 0.00011 0.00010 0.00004 0.00003 -0.00007 -0.00006 -0.00000 0.00001 -0.00021 -0.00023 -0.00022 -0.00014 -0.00016 -0.00015 -0.00007 -0.00006 -0.00004 -0.00003 0.00005 0.00003 0.00002 -0.00000 -0.00004 -0.00005 -0.00005 -0.00006 0.00002 0.00003 0.00004 0.00006 3.30439 3.31367 2.77199 2.77367 3.20610 3.38592 2.58888 2.58841 2.31278 2.63389 2.67691 2.58396 2.64852 2.63487 2.68299 2.44750 2.68412 1.92334 2.62467 2.64337 2.79957 2.63313 2.65127 2.04309 2.62498 2.62422 2.04322 2.05580 2.06449 2.05826 2.06427 2.06024 2.06126 2.05814 2.08194 1.86783 1.89422 1.82854 1.91560 1.86297 2.11791 1.96882 2.19645 1.89669 2.14268 2.24369 1.84255 2.08213 1.91100 2.00664 2.08277 2.11220 2.08820 2.25952 2.23598 1.78765 1.92897 2.16667 2.18754 2.08297 2.13550 2.06457 2.11171 2.08534 2.08612 2.10581 2.07613 2.10115 2.09845 2.06486 2.11988 2.08013 2.10206 2.10061 1.84613 1.92653 1.91666 1.92675 1.91724 1.92891 1.92788 1.90462 1.92888 1.90715 1.88749 1.90759 1.88473 1.86321 1.88824 1.93292 1.95060 1.94055 0.98738 -2.93246 -3.06926 -0.70593 -1.03806 1.32528 -1.00311 1.07601 -3.11720 2.97698 -1.22708 0.86289 1.00463 3.08375 -1.10946 3.13387 -0.00889 1.21184 -1.93609 -1.92842 1.20683 -3.12030 0.01285 0.02007 -3.12997 3.12138 -0.01192 -0.00471 -3.13801 0.00741 -3.13802 3.13234 -0.01309 -2.12897 2.11939 -0.00523 1.03139 -1.00343 -3.12805 0.00062 -3.13708 -1.25814 1.90246 2.70185 -0.42074 -3.12327 0.02446 0.02458 -3.11088 0.02700 -3.12906 -3.12095 0.00617 -1.04602 3.14019 1.04205 2.09116 -0.00581 -2.10395 3.13294 -0.01479 -0.02689 3.10857 -0.01887 3.12162 3.14154 -0.00116 3.09391 -0.01780 -0.03346 3.13802 -3.11160 0.00014 0.03108 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001446 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.685943e-08 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 1 2 3 3 3 3 4 5 6 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 18 19 20 21 22 22 22 23 23 23 18 19 7 8 12 23 21 21 14 11 13 14 14 15 21 15 16 25 17 18 22 17 19 24 20 20 26 27 28 29 30 31 32 33 1.7486 1.7535 1.4669 1.4678 1.6967 1.7917 1.37 1.3697 1.2239 1.3938 1.4166 1.3674 1.4015 1.3943 1.4198 1.2952 1.4204 1.0178 1.3889 1.3988 1.4815 1.3934 1.403 1.0812 1.3891 1.3887 1.0812 1.0879 1.0925 1.0892 1.0924 1.0902 1.0908 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 12 11 11 13 14 14 15 9 3 3 16 9 9 17 6 6 9 10 10 11 12 12 17 13 13 16 1 1 13 2 2 16 18 18 19 4 4 4 5 5 10 15 15 15 28 28 29 3 3 3 31 31 32 3 3 3 3 3 3 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 12 23 12 23 23 13 14 14 15 21 21 15 16 25 25 17 18 18 9 10 10 11 22 22 17 19 19 16 24 24 13 20 20 16 20 20 19 26 26 5 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 119.2874 107.0181 108.5322 104.767 109.7564 106.7383 121.3508 112.8052 125.8439 108.6721 122.7662 128.5548 105.5709 119.2933 109.4863 114.9688 119.3366 121.0167 119.6457 129.4609 128.1123 102.4248 110.5215 124.1422 125.3359 119.3452 122.3554 118.2908 120.991 119.4819 119.5261 120.6549 118.9535 120.3866 120.2321 118.3066 121.4612 119.1823 120.4394 120.3559 105.7755 110.3837 109.8138 110.3943 109.8509 110.5182 110.458 109.1266 110.5186 109.2711 108.1452 109.2966 107.9878 106.7535 108.189 110.7487 111.7609 111.1841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 23 23 7 7 7 8 8 8 12 12 12 13 14 11 11 14 14 11 11 13 13 15 15 21 21 14 14 21 21 14 14 14 15 15 15 9 9 3 3 25 25 9 9 18 18 9 9 17 17 10 10 10 11 11 11 12 12 19 19 12 12 17 17 1 1 13 13 2 2 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 16 25 16 25 16 25 31 32 33 31 32 33 31 32 33 15 15 17 18 17 18 6 10 6 10 6 9 6 9 11 22 11 22 4 5 27 4 5 27 10 22 17 19 17 19 16 24 16 24 1 20 1 20 28 29 30 28 29 30 13 24 13 24 2 20 2 20 19 26 19 26 18 26 18 56.5843 -168.0224 -175.8444 -40.4512 -59.4653 75.9279 -57.4684 61.6572 -178.5976 170.5715 -70.3029 49.4423 57.5654 176.6911 -63.5637 179.562 -0.5113 69.4448 -110.9227 -110.4718 69.1607 -178.7813 0.7371 1.1414 -179.3402 178.8448 -0.6827 -0.2764 -179.8038 0.4233 -179.8002 179.4783 -0.7452 -121.9479 121.4641 -0.2688 59.1168 -57.4712 -179.2042 0.0376 -179.7356 -72.0764 109.0143 154.8323 -24.077 -178.9565 1.3959 1.4059 -178.2418 1.5512 -179.2784 -178.8174 0.353 -59.9207 179.9329 59.7175 119.8227 -0.3237 -120.5391 179.5082 -0.8443 -1.5382 178.1094 -1.084 178.8539 179.9957 -0.0663 177.27 -1.0169 -1.9144 179.7987 -178.2826 0.0058 1.7783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422843986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9774,3.0589,-.0601;4.1599,1.5513,-.1846;3.3561,-2.1862,1.1345;-5.739,.4186,-.8962;-5.2796,-1.6944,-.8396;-2.1151,.1042,-2.2512;2.071,-2.6421,1.6389;4.351,-3.1575,.7148;-1.5527,.1551,.0008;-3.6033,-.2182,-.4664;-2.2014,.0343,1.1984;3.0571,-1.2549,-.2189;-.1889,.4846,-.0626;-2.3783,.0268,-1.0674;-3.4297,-.1962,.9068;2.1142,-.2141,-.1575;.7599,-.5178,-.1196;.2081,1.8171,-.0884;2.4899,1.1298,-.1577;1.5498,2.1461,-.1415;-4.7858,-.489,-1.1965;-4.5022,-.4006,1.9017;4.0716,-1.0966,2.3378;.4369,-1.5484,-.1511;3.9056,-1.0575,-.7429;1.8637,3.1803,-.1579;-4.5847,-.4731,-2.2655;-5.2861,.3492,1.8001;-4.0793,-.3202,2.8997;-4.9585,-1.3846,1.8018;3.3795,-.2847,2.5542;4.2482,-1.6724,3.2459;5.0141,-.7068,1.9606; 0.000000 5.355432 0.000000 6.907759 4.044166 0.000000 5.508436 9.988901 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3.869712 2.149509 2.148273 1.081226 7.625876 7.886430 5.416416 4.950494 4.730589 0.000000 5.235892 9.287271 9.104072 2.017618 2.017811 2.528253 8.319476 10.240906 3.854660 2.069298 4.259175 8.234330 5.040854 2.564597 3.402660 7.202361 5.952049 5.629224 7.602929 6.917761 1.087883 4.169754 9.897387 5.880470 8.978498 7.543518 0.000000 5.889797 9.847607 8.700924 2.690292 3.322919 5.160580 7.553093 10.004948 4.168128 2.862863 3.172435 8.556271 5.473588 4.103307 2.125947 7.604096 6.292607 6.219354 8.137160 7.546387 3.121028 1.092483 9.074843 6.090649 9.511177 8.240892 4.174569 0.000000 6.083830 9.124133 7.397276 4.201603 4.183923 5.567410 6.144710 8.661264 3.924279 3.410985 2.587584 7.533568 5.021558 4.364325 2.106770 6.770485 5.520326 5.962893 7.479120 7.147874 4.166003 1.089184 7.765453 5.174537 8.530834 7.956808 5.199864 1.779121 0.000000 6.623696 9.860424 8.142286 3.322034 2.666465 5.151903 6.876609 9.301398 4.173122 2.862478 3.176717 8.072738 5.482912 4.101646 2.126608 7.341771 5.976859 6.539821 8.144280 7.811957 3.111084 1.092361 8.822771 5.487253 9.056135 8.664108 4.162743 1.769201 1.779303 0.000000 5.930690 3.576046 2.367568 9.482617 9.375044 7.293120 2.861923 3.563386 5.373694 7.417236 5.428106 2.959193 4.324184 6.685970 6.714648 2.934199 3.599462 4.499988 3.197388 4.021269 8.832459 7.575120 1.090234 4.012340 3.406280 4.645990 9.219249 8.302253 7.083797 8.220873 0.000000 7.676184 4.865948 2.350915 10.761797 10.432021 8.738558 2.874560 2.966206 6.754213 8.674229 6.616903 3.721844 5.837850 8.069468 7.845235 4.262566 4.900249 6.211894 4.776475 5.757819 10.071978 8.516728 1.090777 4.992613 4.054791 6.391783 10.532864 9.332242 7.891324 9.044013 1.794714 0.000000 7.246037 3.334184 2.369548 11.041504 10.784307 8.473470 3.554074 2.832945 6.800588 8.889387 7.022118 3.013262 5.615604 8.030684 8.300173 3.596693 4.667631 5.708111 3.759425 4.901339 10.280749 9.220391 1.089124 5.030801 2.940424 5.389120 10.569949 9.998734 8.760869 9.785753 1.804223 1.798495 0.000000 C11H10Cl2F2N4O3S 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1965,2.9222,.9393;4.0158,2.2186,-.2733;3.7071,-1.8965,-.0374;-5.8146,-.0447,.2136;-5.2809,-1.6247,-1.1978;-2.606,1.1905,-1.6696;2.5305,-2.7117,.2832;4.8234,-2.5044,-.7715;-1.5042,.0378,.0485;-3.5975,-.4042,-.2367;-1.8365,-.9343,.9904;3.1764,-.6275,-1.0306;-.1923,.5659,-.0342;-2.5611,.3917,-.7435;-3.0934,-1.1844,.8032;2.1464,.2337,-.567;.8394,-.2435,-.4921;.0763,1.8893,.3305;2.3902,1.5654,-.1986;1.3649,2.3981,.23;-4.9152,-.3778,-.7646;-3.8987,-2.1558,1.5796;4.3119,-1.1499,1.4749;.6238,-1.2571,-.8003;3.9811,-.1549,-1.4369;1.5729,3.4219,.5086;-4.9829,.333,-1.5854;-4.7289,-1.6509,2.0788;-3.2636,-2.6288,2.3274;-4.3132,-2.9224,.921;3.5004,-.5662,1.9101;4.5977,-1.9682,2.1371;5.1698,-.5264,1.2268; 0.3534148 0.1082428 0.0905383 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= 600 600 600 600 600 MxSgAt= 33 MxSgA2= 33. 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= 590 RedAO= T EigKep= 1.58D-06 NBF= 590 NBsUse= 588 1.00D-06 EigRej= 5.76D-07 NBFU= 588 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= 600 600 600 600 600 MxSgAt= 33 MxSgA2= 33. 1 3.65751659e-01 1.73109234e+00 1.72964579e+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 17 17 16 9 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009692560 0.012052412 0.000144863 0.014106402 0.004942289 -0.000623072 0.003944540 0.010017318 0.003492685 -0.011003764 0.009635672 0.003127209 -0.006335849 -0.013073723 0.003188239 0.002844895 0.000932228 -0.017541481 -0.012691022 -0.005202876 0.004367216 0.011263013 -0.012246083 -0.004827780 0.007169381 -0.000214132 -0.005163194 -0.006114542 -0.000596323 -0.001001105 0.006587371 0.000911215 0.016449146 0.001597064 -0.003854011 -0.007640390 0.005018318 -0.000760298 0.000123359 0.000396880 -0.000614916 0.002763413 -0.012744686 -0.002486079 0.006852298 -0.004856571 0.001937409 -0.001578708 -0.001949989 -0.004569423 -0.000636209 0.005315787 -0.003336839 0.000264960 -0.005193902 -0.000142502 0.000455551 0.001670663 0.004552629 -0.000371155 0.009573879 0.001630391 -0.008733258 -0.002563611 -0.000482718 0.003033384 0.004268057 0.004955383 0.008050603 0.000480091 -0.000676408 0.000719227 0.000890105 -0.000800943 0.001453697 -0.000024241 0.000351430 0.000000435 0.000644201 0.000211538 -0.000404911 -0.001341282 0.001368654 -0.001713753 0.001578619 0.000322451 0.001363324 -0.000737783 -0.001851611 -0.001839068 -0.002320373 -0.000036284 -0.001610542 -0.000586994 -0.002213124 0.000281073 0.000807904 -0.000662724 -0.002446055 0.017541481 0.005596471 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2388.53730611383 -2388.53752389669 -0.000217782864 -2388.53752231756 0.000001579133 -2388.53752690157 -0.000004584009 -2388.53752693234 -0.000000030771 -2388.53752697702 -0.000000044682 -2388.53752697809 -0.000000001065 -2388.53752697812 -0.000000000032 -2388.53752697832 -0.000000000198 -2388.53752697836 -0.000000000043 -2388.53752697829 0.000000000069 -2388.53752698 11 2.381901959517e+03 -1.062549853836e+04 3.362004923147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857943 LenY= 11323481561 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) PT77973.200S 2023-03-17T06:06:29.000 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 Cl Cl S F F O O O N N N N C C C C C C C C C C C H H H H H H H H H H 0.221179 0.305373 0.635865 -0.096147 -0.108347 -0.473829 -0.333495 -0.253052 0.536514 -0.439269 -0.127738 -0.352677 -1.895706 0.344903 0.495156 -1.054260 -0.167778 0.525758 1.034491 0.048268 0.414537 -0.902909 -0.766978 0.185508 0.350760 0.209543 0.260515 0.210123 0.200201 0.208051 0.260629 0.263220 0.261591 -0.00000 -101.57844 -101.57438 -89.08944 -24.71339 -24.71327 -19.14331 -19.14261 -19.12408 -14.41104 -14.40050 -14.37351 -14.36567 -10.39338 -10.33478 -10.27648 -10.26862 -10.26733 -10.25647 -10.25491 -10.21399 -10.21194 -10.21129 -10.18260 -9.49308 -9.48904 -8.15144 -7.25770 -7.25380 -7.24787 -7.24752 -7.24383 -7.24335 -6.11444 -6.11403 -6.11182 -1.28749 -1.22502 -1.14597 -1.12181 -1.05150 -1.03540 -0.98381 -0.97276 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0.20070 0.20270 0.20660 0.20909 0.21346 0.21445 0.21649 0.22295 0.22978 0.23263 0.23645 0.24076 0.24412 0.24856 0.25018 0.25363 0.25487 0.26065 0.26264 0.26472 0.27038 0.27141 0.27389 0.27596 0.27640 0.28294 0.28601 0.28808 0.29266 0.29358 0.29622 0.29874 0.30479 0.31246 0.31281 0.31503 0.31924 0.32223 0.32424 0.32804 0.33097 0.33486 0.34247 0.34380 0.34478 0.35249 0.35779 0.36131 0.36416 0.36986 0.37681 0.38176 0.38338 0.38792 0.39903 0.40126 0.40209 0.41385 0.41858 0.42540 0.43331 0.43616 0.44019 0.44245 0.45089 0.45787 0.46529 0.46823 0.47015 0.47471 0.48386 0.48733 0.49740 0.50522 0.50730 0.51813 0.53285 0.54113 0.54568 0.55736 0.56660 0.57149 0.57418 0.58452 0.58589 0.59493 0.59690 0.61377 0.61587 0.62623 0.62754 0.63364 0.64255 0.64958 0.65766 0.66017 0.66527 0.67342 0.67887 0.69272 0.69805 0.70344 0.70472 0.70855 0.71051 0.72772 0.73473 0.73933 0.75980 0.76064 0.77027 0.77131 0.78807 0.79451 0.81588 0.81798 0.82499 0.83644 0.84416 0.84618 0.85238 0.86317 0.86937 0.87273 0.87612 0.88611 0.89120 0.89706 0.89836 0.91045 0.91214 0.92726 0.93667 0.93986 0.94994 0.95258 0.95433 0.95902 0.96736 0.97272 0.97957 0.99297 0.99768 1.00444 1.01161 1.01918 1.02067 1.02950 1.03726 1.04756 1.06211 1.07946 1.07994 1.09038 1.10341 1.11102 1.12513 1.12696 1.14111 1.14505 1.16137 1.16459 1.17368 1.17677 1.17968 1.18686 1.20293 1.20645 1.22076 1.23118 1.24069 1.24853 1.25523 1.25810 1.27569 1.29150 1.30260 1.30640 1.31635 1.32141 1.34084 1.34989 1.36445 1.37938 1.38433 1.40845 1.42390 1.43617 1.43910 1.43984 1.44654 1.45867 1.47861 1.48684 1.50203 1.50375 1.52641 1.53142 1.54023 1.54695 1.55606 1.56829 1.57527 1.59226 1.59442 1.60054 1.60909 1.61309 1.61950 1.64807 1.65467 1.66746 1.67062 1.68026 1.68586 1.70140 1.71150 1.71369 1.72004 1.73608 1.74391 1.74569 1.77688 1.78800 1.79776 1.81117 1.82930 1.83828 1.84842 1.85503 1.87468 1.88910 1.90144 1.90976 1.93285 1.93415 1.94313 1.96834 1.97885 1.98415 1.99317 1.99718 2.01129 2.01732 2.03061 2.05713 2.06878 2.10346 2.11562 2.12352 2.12569 2.14531 2.14992 2.17277 2.18636 2.20889 2.22760 2.23468 2.24852 2.25678 2.27412 2.28370 2.29118 2.30161 2.34221 2.37119 2.39831 2.40711 2.41654 2.45329 2.45906 2.46562 2.47034 2.48597 2.48905 2.50703 2.51561 2.51774 2.53987 2.54455 2.55626 2.56661 2.57297 2.58547 2.59001 2.62021 2.62526 2.64054 2.65077 2.66614 2.67892 2.68826 2.70501 2.72956 2.73256 2.75810 2.76301 2.76893 2.78661 2.79457 2.80563 2.81235 2.82010 2.82446 2.83863 2.84622 2.86315 2.87369 2.87908 2.88368 2.89933 2.90736 2.91891 2.92729 2.93891 2.95565 2.96411 2.97016 2.97709 3.00588 3.03015 3.07484 3.08311 3.10052 3.12135 3.15763 3.17231 3.20025 3.22071 3.25873 3.27187 3.31372 3.32840 3.34761 3.39642 3.42249 3.46529 3.49149 3.51803 3.52671 3.56324 3.57531 3.60904 3.64751 3.68514 3.73463 3.73867 3.74816 3.75762 3.78374 3.79733 3.79912 3.81571 3.83185 3.83916 3.87010 3.87884 3.90288 3.92907 3.97434 3.99052 4.02461 4.05805 4.09138 4.12944 4.13876 4.15893 4.20589 4.31874 4.60099 4.65990 4.73973 4.82656 4.85400 4.87060 5.00748 5.02374 5.03280 5.04385 5.07213 5.08251 5.09566 5.12458 5.25400 5.28493 5.49178 5.80413 6.32616 6.35363 6.37080 6.38377 6.58487 6.66794 8.13736 9.78719 9.81636 17.31472 17.38978 17.47160 23.48499 23.63058 23.86412 23.87365 23.87902 23.89840 23.91338 23.98011 23.98463 24.05999 24.12612 25.88614 25.89919 26.17342 26.36064 26.67408 26.72293 35.48379 35.52345 35.55207 35.63873 49.84982 49.89007 50.03685 66.75251 66.82965 189.25067 215.78381 215.81691 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 Cl Cl S F F O O O N N N N C C C C C C C C C C C H H H H H H H H H H 0.364707 0.286020 0.599091 -0.116627 -0.117232 -0.463071 -0.332469 -0.274595 0.418329 -0.426924 -0.115278 -0.283978 -1.361344 0.343260 0.459537 -1.247634 -0.093320 0.381072 1.020747 -0.227645 0.398751 -0.880409 -0.738958 0.193630 0.320834 0.211503 0.264233 0.211941 0.200502 0.210663 0.263006 0.268330 0.263327 -0.00000 3.47189337e-01 1.29704173e+00 1.86267603e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8825 3.2968 4.7345 5.8363 -143.9733 -169.4910 -153.0173 29.0460 8.0758 -4.2461 11.5206 -13.9972 2.4766 29.0460 8.0758 -4.2461 -31.5995 44.3480 14.2207 -75.9862 60.7070 82.6282 0.0231 -19.7679 30.0104 -22.6787 -10222.4456 -2974.0909 -799.3583 374.3786 358.6395 287.8879 -5.4828 29.8214 -1.7238 -2392.9362 -1668.5136 -619.5007 -239.4526 29.0081 24.9910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2388.537527 2.576E-9 1.033E-5 13.8927771,-15.2229503,1.3301732,18.8577181,-1.8300196,5.7152786 C01 [X(C11H10Cl2F2N4O3S1)] 0.4033144 1.9168529 1.1980952 -0.000010402 0.000002619 0.000016681 0.000006368 0.000010506 0.000006923 -0.000002235 0.000013688 -0.000034909 -0.000001056 -0.000005361 0.000011790 -0.000007866 -0.000017857 -0.000006398 -0.000005350 0.000006048 0.000015087 -0.000000090 -0.000005648 -0.000010504 0.000011885 -0.000005936 -0.000018818 -0.000006606 -0.000004503 -0.000025563 -0.000014868 -0.000003722 0.000000762 -0.000002620 -0.000008928 0.000010107 0.000015046 -0.000002106 0.000016905 0.000006667 0.000018918 0.000008746 0.000011709 0.000014085 -0.000001147 0.000003384 0.000002866 0.000004709 -0.000005076 0.000021811 -0.000008222 -0.000005560 0.000005156 -0.000005914 0.000007614 -0.000006265 0.000012458 -0.000006445 -0.000006911 0.000013581 -0.000013001 0.000004370 0.000014399 0.000018527 0.000018957 0.000003873 -0.000000751 -0.000011281 0.000003193 0.000005993 0.000000027 0.000004697 0.000003420 0.000003133 -0.000009099 -0.000008002 0.000005792 -0.000015177 -0.000003823 0.000008335 0.000013571 -0.000002937 0.000010417 0.000004362 0.000000793 -0.000016537 0.000003960 0.000002375 -0.000017620 -0.000004691 0.000001737 -0.000010684 -0.000009993 0.000000491 -0.000007871 -0.000001543 0.000000470 -0.000011207 -0.000009622 0.000000209 -0.000004289 -0.000004203 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8426,3.1301,-.3941;4.2723,1.4096,-.4997;3.3067,-2.1567,1.3534;-5.7993,.6638,-.4581;-5.4137,-1.4134,-1.0147;-2.3033,.6234,-2.2311;1.9961,-2.6243,1.8176;4.3666,-3.1371,1.0893;-1.5291,.1932,-.0608;-3.638,-.0944,-.4193;-2.08,-.2454,1.142;3.058,-1.3778,-.1332;-.1483,.4884,-.1748;-2.4544,.2924,-1.0626;-3.3427,-.4111,.9061;2.1432,-.2936,-.2053;.7758,-.5469,-.1185;.2955,1.8033,-.3503;2.5637,1.0329,-.3842;1.6517,2.0762,-.4755;-4.8914,-.1491,-1.084;-4.3466,-.867,1.8955;3.9042,-.9115,2.4948;.4283,-1.5651,-.0115;3.9552,-1.2136,-.5848;1.9955,3.0919,-.6144;-4.7845,.15,-2.1245;-5.1232,-.1102,2.0282;-3.852,-1.0456,2.8494;-4.8247,-1.7896,1.5586;3.1633,-.113,2.54;4.0073,-1.3984,3.4654;4.8653,-.5505,2.1315; Gaussian 16 GINC-ESTREMERA APULGAR Optimization sulfentrazone CONF15 water EM64L-G16RevC.01 93 C1[X(C11H10Cl2F2N4O3S)] 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8426,3.1301,-.3941;4.2723,1.4096,-.4997;3.3067,-2.1567,1.3534;-5.7993,.6638,-.4581;-5.4137,-1.4134,-1.0147;-2.3033,.6234,-2.2311;1.9961,-2.6243,1.8176;4.3666,-3.1371,1.0893;-1.5291,.1931,-.0608;-3.638,-.0944,-.4193;-2.08,-.2454,1.142;3.058,-1.3778,-.1332;-.1483,.4884,-.1748;-2.4545,.2924,-1.0626;-3.3427,-.4111,.9061;2.1432,-.2936,-.2053;.7758,-.5469,-.1185;.2955,1.8033,-.3503;2.5637,1.0329,-.3842;1.6517,2.0762,-.4755;-4.8914,-.1491,-1.084;-4.3466,-.867,1.8955;3.9042,-.9115,2.4948;.4283,-1.5651,-.0115;3.9552,-1.2136,-.5848;1.9955,3.0919,-.6144;-4.7845,.15,-2.1245;-5.1232,-.1102,2.0282;-3.852,-1.0456,2.8494;-4.8247,-1.7896,1.5586;3.1633,-.113,2.54;4.0073,-1.3984,3.4654;4.8653,-.5505,2.1315; Optimization sulfentrazone CONF15 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 35 35 32 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 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 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/14_herbicides/sulfentrazone/gaussian/water/CONF15/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 1 2 3 3 3 3 4 5 6 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 18 19 20 21 22 22 22 23 23 23 18 19 7 8 12 23 21 21 14 11 13 14 14 15 21 15 16 25 17 18 22 17 19 24 20 20 26 27 28 29 30 31 32 33 1.7486 1.7535 1.4669 1.4678 1.6967 1.7917 1.37 1.3697 1.2239 1.3938 1.4166 1.3674 1.4015 1.3943 1.4198 1.2952 1.4204 1.0178 1.3889 1.3988 1.4815 1.3934 1.403 1.0812 1.3891 1.3887 1.0812 1.0879 1.0925 1.0892 1.0924 1.0902 1.0908 1.0891 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 7 7 7 8 8 12 11 11 13 14 14 15 9 3 3 16 9 9 17 6 6 9 10 10 11 12 12 17 13 13 16 1 1 13 2 2 16 18 18 19 4 4 4 5 5 10 15 15 15 28 28 29 3 3 3 31 31 32 3 3 3 3 3 3 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 12 23 12 23 23 13 14 14 15 21 21 15 16 25 25 17 18 18 9 10 10 11 22 22 17 19 19 16 24 24 13 20 20 16 20 20 19 26 26 5 10 27 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 119.2874 107.0181 108.5322 104.767 109.7564 106.7383 121.3508 112.8052 125.8439 108.6721 122.7662 128.5548 105.5709 119.2933 109.4863 114.9688 119.3366 121.0167 119.6457 129.4609 128.1123 102.4248 110.5215 124.1422 125.3359 119.3452 122.3554 118.2908 120.991 119.4819 119.5261 120.6549 118.9535 120.3866 120.2321 118.3066 121.4612 119.1823 120.4394 120.3559 105.7755 110.3837 109.8138 110.3943 109.8509 110.5182 110.458 109.1266 110.5186 109.2711 108.1452 109.2966 107.9878 106.7535 108.189 110.7487 111.7609 111.1841 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 7 7 8 8 23 23 7 7 7 8 8 8 12 12 12 13 14 11 11 14 14 11 11 13 13 15 15 21 21 14 14 21 21 14 14 14 15 15 15 9 9 3 3 25 25 9 9 18 18 9 9 17 17 10 10 10 11 11 11 12 12 19 19 12 12 17 17 1 1 13 13 2 2 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 12 12 12 12 12 12 23 23 23 23 23 23 23 23 23 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 16 25 16 25 16 25 31 32 33 31 32 33 31 32 33 15 15 17 18 17 18 6 10 6 10 6 9 6 9 11 22 11 22 4 5 27 4 5 27 10 22 17 19 17 19 16 24 16 24 1 20 1 20 28 29 30 28 29 30 13 24 13 24 2 20 2 20 19 26 19 26 18 26 18 26 56.5843 -168.0224 -175.8444 -40.4512 -59.4653 75.9279 -57.4684 61.6572 -178.5976 170.5715 -70.3029 49.4423 57.5654 176.6911 -63.5637 179.562 -0.5113 69.4448 -110.9227 -110.4718 69.1607 -178.7813 0.7371 1.1414 -179.3402 178.8448 -0.6827 -0.2764 -179.8038 0.4233 -179.8002 179.4783 -0.7452 -121.9479 121.4641 -0.2688 59.1168 -57.4712 -179.2042 0.0376 -179.7356 -72.0764 109.0143 154.8323 -24.077 -178.9565 1.3959 1.4059 -178.2418 1.5512 -179.2784 -178.8174 0.353 -59.9207 179.9329 59.7175 119.8227 -0.3237 -120.5391 179.5082 -0.8443 -1.5382 178.1094 -1.084 178.8539 179.9957 -0.0663 177.27 -1.0169 -1.9144 179.7987 -178.2826 0.0058 1.7783 -179.9333 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. 0.00105 0.00136 0.00199 0.00277 0.00413 0.00483 0.00535 0.00698 0.01443 0.01697 0.01768 0.01801 0.01895 0.02050 0.02145 0.02354 0.02474 0.02767 0.03084 0.03264 0.04125 0.04142 0.04280 0.04709 0.05441 0.05504 0.07486 0.08051 0.09079 0.11092 0.11593 0.11837 0.11932 0.12565 0.12701 0.13024 0.13949 0.14122 0.14829 0.15453 0.15723 0.15955 0.16054 0.16919 0.16990 0.17415 0.18109 0.18669 0.19648 0.19923 0.20592 0.21087 0.21241 0.21923 0.21958 0.22849 0.23893 0.24842 0.25308 0.26049 0.26299 0.27463 0.30480 0.30734 0.31964 0.32970 0.33700 0.34263 0.34536 0.34704 0.34745 0.34962 0.35080 0.35303 0.35897 0.36550 0.36580 0.38652 0.38935 0.39564 0.40041 0.42842 0.43859 0.44091 0.45884 0.46897 0.48062 0.48816 0.51492 0.54479 0.56452 0.59899 0.74941 Angle between quadratic step and forces= 73.55 degrees. 1 2 0.00068046 0.00000045 0.00000043 0.00000001 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 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 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 3.30437 3.31364 2.77198 2.77365 3.20621 3.38588 2.58893 2.58837 2.31278 2.63386 2.67691 2.58395 2.64854 2.63486 2.68299 2.44751 2.68412 1.92336 2.62466 2.64340 2.79957 2.63314 2.65127 2.04309 2.62497 2.62422 2.04322 2.05580 2.06449 2.05826 2.06426 2.06024 2.06127 2.05815 2.08196 1.86782 1.89424 1.82853 1.91561 1.86294 2.11797 1.96882 2.19639 1.89669 2.14267 2.24371 1.84256 2.08206 1.91090 2.00658 2.08282 2.11214 2.08821 2.25952 2.23598 1.78765 1.92896 2.16669 2.18752 2.08297 2.13550 2.06456 2.11169 2.08535 2.08612 2.10582 2.07613 2.10114 2.09845 2.06484 2.11990 2.08012 2.10206 2.10061 1.84613 1.92656 1.91661 1.92674 1.91726 1.92891 1.92786 1.90462 1.92891 1.90714 1.88749 1.90759 1.88474 1.86320 1.88825 1.93293 1.95060 1.94053 0.98758 -2.93254 -3.06906 -0.70601 -1.03787 1.32519 -1.00301 1.07612 -3.11712 2.97703 -1.22702 0.86293 1.00471 3.08384 -1.10940 3.13395 -0.00892 1.21204 -1.93597 -1.92810 1.20708 -3.12032 0.01286 0.01992 -3.13008 3.12143 -0.01191 -0.00482 -3.13817 0.00739 -3.13811 3.13249 -0.01301 -2.12839 2.11995 -0.00469 1.03178 -1.00306 -3.12770 0.00066 -3.13698 -1.25797 1.90266 2.70233 -0.42022 -3.12338 0.02436 0.02454 -3.11091 0.02707 -3.12900 -3.12095 0.00616 -1.04581 3.14042 1.04227 2.09130 -0.00565 -2.10380 3.13301 -0.01474 -0.02685 3.10859 -0.01892 3.12159 3.14152 -0.00116 3.09395 -0.01775 -0.03341 3.13808 -3.11162 0.00010 0.03104 -3.14043 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 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 0.00001 -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 -0.00000 -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 0.00000 -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 -0.00000 -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 -0.00001 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 0.00000 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 0.00002 0.00003 0.00002 0.00003 -0.00019 0.00006 -0.00005 0.00013 -0.00002 0.00006 0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00009 0.00002 -0.00000 0.00011 -0.00010 0.00000 0.00010 0.00000 0.00002 -0.00003 -0.00001 0.00007 0.00021 0.00012 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00004 -0.00007 0.00003 -0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00053 0.00002 0.00052 0.00007 0.00058 -0.00021 -0.00025 -0.00023 -0.00013 -0.00018 -0.00016 -0.00021 -0.00026 -0.00024 -0.00052 0.00008 0.00035 0.00043 -0.00033 -0.00025 0.00000 -0.00004 0.00063 0.00059 -0.00005 -0.00001 0.00045 0.00049 0.00006 0.00005 -0.00048 -0.00049 -0.00176 -0.00173 -0.00169 -0.00115 -0.00112 -0.00108 -0.00008 -0.00007 -0.00040 -0.00050 -0.00097 -0.00107 0.00012 0.00009 0.00004 0.00000 -0.00014 -0.00010 -0.00005 -0.00002 -0.00137 -0.00137 -0.00140 -0.00138 -0.00139 -0.00141 -0.00012 -0.00009 -0.00002 0.00002 0.00016 0.00008 0.00005 -0.00003 0.00001 -0.00005 -0.00003 -0.00008 -0.00003 0.00003 0.00005 0.00010 0.00002 0.00003 0.00002 0.00003 -0.00019 0.00006 -0.00005 0.00013 -0.00002 0.00006 0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00009 0.00002 -0.00000 0.00011 -0.00010 0.00000 0.00010 0.00000 0.00002 -0.00003 -0.00001 0.00007 0.00021 0.00012 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00004 -0.00007 0.00003 -0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00053 0.00002 0.00052 0.00007 0.00058 -0.00021 -0.00025 -0.00023 -0.00013 -0.00018 -0.00016 -0.00021 -0.00026 -0.00024 -0.00052 0.00008 0.00035 0.00043 -0.00033 -0.00025 0.00000 -0.00004 0.00063 0.00059 -0.00005 -0.00001 0.00045 0.00049 0.00006 0.00005 -0.00048 -0.00049 -0.00176 -0.00173 -0.00169 -0.00115 -0.00112 -0.00108 -0.00008 -0.00007 -0.00040 -0.00050 -0.00097 -0.00107 0.00012 0.00009 0.00004 0.00000 -0.00014 -0.00010 -0.00005 -0.00002 -0.00137 -0.00137 -0.00140 -0.00138 -0.00139 -0.00141 -0.00012 -0.00009 -0.00002 0.00002 0.00016 0.00008 0.00005 -0.00003 0.00001 -0.00005 -0.00003 -0.00008 -0.00003 0.00003 0.00005 0.00010 3.30439 3.31366 2.77200 2.77368 3.20602 3.38593 2.58888 2.58849 2.31276 2.63392 2.67692 2.58392 2.64857 2.63485 2.68294 2.44750 2.68415 1.92333 2.62466 2.64338 2.79957 2.63314 2.65124 2.04309 2.62496 2.62424 2.04322 2.05581 2.06449 2.05825 2.06426 2.06024 2.06126 2.05814 2.08196 1.86780 1.89416 1.82855 1.91561 1.86305 2.11787 1.96883 2.19649 1.89669 2.14270 2.24367 1.84255 2.08213 1.91111 2.00670 2.08281 2.11216 2.08820 2.25954 2.23596 1.78765 1.92897 2.16666 2.18755 2.08293 2.13552 2.06459 2.11168 2.08539 2.08610 2.10578 2.07615 2.10116 2.09847 2.06484 2.11988 2.08012 2.10207 2.10061 1.84611 1.92651 1.91668 1.92678 1.91719 1.92893 1.92785 1.90462 1.92888 1.90714 1.88748 1.90762 1.88473 1.86316 1.88828 1.93291 1.95062 1.94056 0.98760 -2.93202 -3.06905 -0.70548 -1.03779 1.32577 -1.00322 1.07587 -3.11735 2.97690 -1.22720 0.86277 1.00449 3.08358 -1.10964 3.13343 -0.00884 1.21239 -1.93553 -1.92843 1.20684 -3.12032 0.01282 0.02055 -3.12949 3.12138 -0.01192 -0.00437 -3.13768 0.00745 -3.13805 3.13201 -0.01350 -2.13015 2.11822 -0.00638 1.03063 -1.00419 -3.12878 0.00057 -3.13705 -1.25837 1.90215 2.70136 -0.42130 -3.12326 0.02445 0.02458 -3.11090 0.02694 -3.12910 -3.12100 0.00615 -1.04718 3.13905 1.04087 2.08992 -0.00704 -2.10521 3.13289 -0.01482 -0.02686 3.10861 -0.01876 3.12167 3.14157 -0.00118 3.09395 -0.01780 -0.03344 3.13800 -3.11165 0.00013 0.03108 -3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002771 0.000680 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.488828e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 613 A 590 A 590 956 613 98 98 2493.0849005028 33 33 33 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 -0.0421550196 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.397551 0.000000 6.944060 4.133400 0.000000 5.536748 10.099296 9.703392 0.000000 6.474819 10.102154 9.066711 2.184793 0.000000 3.433950 6.845057 7.214548 3.920137 3.911886 0.000000 6.786897 5.179110 1.466867 8.761212 8.024549 6.739782 0.000000 8.283323 4.817332 1.467754 10.962966 10.151433 8.345907 2.532284 0.000000 3.034442 5.943818 5.559377 4.314392 4.310552 2.344083 4.888100 6.868226 0.000000 4.267608 8.052459 7.458158 2.290774 2.290677 2.362115 6.568647 8.695238 2.158400 0.000000 3.909527 6.766581 5.719654 4.149689 4.138695 3.490364 4.767642 7.065652 1.393778 2.210807 0.000000 5.966824 3.062397 1.696652 9.095341 8.517490 6.095019 2.546982 2.510461 4.849163 6.823868 5.413649 0.000000 2.740172 4.527314 4.611835 5.660778 5.660929 2.981725 4.272809 5.926782 1.416559 3.546441 2.450243 3.710092 0.000000 3.331307 6.842121 6.710124 3.419284 3.416002 1.223872 6.050625 7.932128 1.367367 1.401545 2.299932 5.834389 2.478874 0.000000 4.525556 7.954869 6.889246 3.008527 2.997170 3.463056 5.850821 8.179111 2.142242 1.394305 1.295167 6.556186 3.490167 2.271494 0.000000 4.546637 2.742361 2.693385 8.004014 7.682199 4.971576 3.089628 3.834724 3.707249 5.788620 4.433192 1.420378 2.421495 4.713490 5.598600 0.000000 4.026833 4.024800 3.341149 6.694268 6.313770 3.913268 3.090810 4.589298 2.421489 4.447127 3.136166 2.428761 1.388913 3.468468 4.246221 1.393399 0.000000 1.748595 3.999051 5.258425 6.201350 6.586602 3.418118 5.214864 6.561515 2.450604 4.367908 3.473762 4.218685 1.398826 3.217530 4.440539 2.798525 2.409937 0.000000 4.000068 1.753501 3.707422 8.371438 8.367818 5.221729 4.306390 4.776099 4.190526 6.303412 5.052431 2.473622 2.774051 5.117641 6.215714 1.402992 2.400627 2.395633 0.000000 2.709022 2.704171 4.899129 7.583747 7.898642 4.564580 5.241333 6.082614 3.719633 5.718076 4.683181 3.744970 2.419087 4.515269 5.748033 2.435269 2.788493 1.389075 1.388677 0.000000 5.255629 9.313672 8.785194 1.370003 1.369704 2.934428 7.872955 9.968014 3.531133 1.419775 3.587196 8.099758 4.871288 2.476687 2.535246 7.090748 5.762583 5.590514 7.580547 6.937919 0.000000 5.787693 9.230735 7.780100 3.161246 3.147480 4.840055 6.582092 9.040052 3.590236 2.541159 2.468136 7.694461 4.873280 3.698013 1.481468 6.845444 5.513437 5.807200 7.520557 7.089766 3.112864 0.000000 6.871076 3.806622 1.791729 10.264438 9.969501 7.951304 2.651922 2.672539 6.105084 8.126749 6.171260 2.799989 5.050674 7.384899 7.435838 3.282246 4.092568 5.337327 3.723747 4.777325 9.526323 8.272626 0.000000 4.879163 4.885053 3.240050 6.629536 5.929451 4.144644 2.631625 4.380973 2.631609 4.343287 3.060050 2.639155 2.139167 3.586841 4.048992 2.143669 1.081158 3.387974 3.383564 3.869302 5.608430 5.188823 4.334779 0.000000 6.474777 2.643643 2.250916 9.934370 9.380911 6.727121 3.405831 2.583004 5.686065 7.677060 6.351651 1.017796 4.461406 6.601535 7.491774 2.067335 3.281863 4.748677 2.650211 4.017587 8.924401 8.671369 3.094794 3.590464 0.000000 2.846909 2.833218 5.756665 8.165747 8.680691 5.214135 6.212018 6.879341 4.596975 6.475147 5.552706 4.619324 3.401135 5.276410 6.563493 3.413286 3.869712 2.149509 2.148273 1.081226 7.625876 7.886430 5.416416 4.950494 4.730589 0.000000 5.235892 9.287271 9.104072 2.017618 2.017811 2.528253 8.319476 10.240906 3.854660 2.069298 4.259175 8.234330 5.040854 2.564597 3.402660 7.202361 5.952049 5.629224 7.602929 6.917761 1.087883 4.169754 9.897387 5.880470 8.978498 7.543518 0.000000 5.889797 9.847607 8.700924 2.690292 3.322919 5.160580 7.553093 10.004948 4.168128 2.862863 3.172435 8.556271 5.473588 4.103307 2.125947 7.604096 6.292607 6.219354 8.137160 7.546387 3.121028 1.092483 9.074843 6.090649 9.511177 8.240892 4.174569 0.000000 6.083830 9.124133 7.397276 4.201603 4.183923 5.567410 6.144710 8.661264 3.924279 3.410985 2.587584 7.533568 5.021558 4.364325 2.106770 6.770485 5.520326 5.962893 7.479120 7.147874 4.166003 1.089184 7.765453 5.174537 8.530834 7.956808 5.199864 1.779121 0.000000 6.623696 9.860424 8.142286 3.322034 2.666465 5.151903 6.876609 9.301398 4.173122 2.862478 3.176717 8.072738 5.482912 4.101646 2.126608 7.341771 5.976859 6.539821 8.144280 7.811957 3.111084 1.092361 8.822771 5.487253 9.056135 8.664108 4.162743 1.769201 1.779303 0.000000 5.930690 3.576046 2.367568 9.482617 9.375044 7.293120 2.861923 3.563386 5.373694 7.417236 5.428106 2.959193 4.324184 6.685970 6.714648 2.934199 3.599462 4.499988 3.197388 4.021269 8.832459 7.575120 1.090234 4.012340 3.406280 4.645990 9.219249 8.302253 7.083797 8.220873 0.000000 7.676184 4.865948 2.350915 10.761797 10.432021 8.738558 2.874560 2.966206 6.754213 8.674229 6.616903 3.721844 5.837850 8.069468 7.845235 4.262566 4.900249 6.211894 4.776475 5.757819 10.071978 8.516728 1.090777 4.992613 4.054791 6.391783 10.532864 9.332242 7.891324 9.044013 1.794714 0.000000 7.246037 3.334184 2.369548 11.041504 10.784307 8.473470 3.554074 2.832945 6.800588 8.889387 7.022118 3.013262 5.615604 8.030684 8.300173 3.596693 4.667631 5.708111 3.759425 4.901339 10.280749 9.220391 1.089124 5.030801 2.940424 5.389120 10.569949 9.998734 8.760869 9.785753 1.804223 1.798495 0.000000 C11H10Cl2F2N4O3S 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1965,2.9222,.9393;4.0158,2.2186,-.2733;3.7071,-1.8965,-.0374;-5.8146,-.0447,.2136;-5.2809,-1.6247,-1.1978;-2.606,1.1905,-1.6696;2.5305,-2.7117,.2832;4.8234,-2.5044,-.7715;-1.5042,.0378,.0485;-3.5975,-.4042,-.2367;-1.8365,-.9343,.9904;3.1764,-.6275,-1.0306;-.1923,.5659,-.0342;-2.5611,.3917,-.7435;-3.0934,-1.1844,.8032;2.1464,.2337,-.567;.8394,-.2435,-.4921;.0763,1.8893,.3305;2.3902,1.5654,-.1986;1.3649,2.3981,.23;-4.9152,-.3778,-.7646;-3.8987,-2.1558,1.5796;4.3119,-1.1499,1.4749;.6238,-1.2571,-.8003;3.9811,-.1549,-1.4369;1.5729,3.4219,.5086;-4.9829,.333,-1.5854;-4.7289,-1.6509,2.0788;-3.2636,-2.6288,2.3274;-4.3132,-2.9224,.921;3.5004,-.5662,1.9101;4.5977,-1.9682,2.1371;5.1698,-.5264,1.2268; 0.3534148 0.1082428 0.0905383 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= 590 RedAO= T EigKep= 1.58D-06 NBF= 590 NBsUse= 588 1.00D-06 EigRej= 5.76D-07 NBFU= 588 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= 600 600 600 600 600 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2388.53752697832 -2388.53752698 1 2.381901959502e+03 -1.062549853979e+04 3.362004924597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857943 LenY= 11323481561 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10227 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 750000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 2.71D+02 6.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 4.85D+01 9.49D-01. 99 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 4.60D-01 6.32D-02. 99 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 2.82D-03 4.41D-03. 99 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 1.11D-05 2.24D-04. 96 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 2.93D-08 9.97D-06. 59 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 5.34D-11 4.46D-07. 5 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 8.46D-14 2.74D-08. 3 vectors produced by pass 8 Test12= 4.80D-14 1.00D-09 XBig12= 1.45D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 658 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.254 2.730 302.332 -14.234 -0.664 228.257 388.346 3.502 324.791 -19.605 4.338 249.181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29120.400S 2023-03-17T07:07:15.000 -101.57844 -101.57438 -89.08944 -24.71339 -24.71327 -19.14331 -19.14261 -19.12408 -14.41104 -14.40050 -14.37351 -14.36567 -10.39338 -10.33478 -10.27648 -10.26862 -10.26733 -10.25647 -10.25491 -10.21399 -10.21194 -10.21129 -10.18260 -9.49308 -9.48904 -8.15144 -7.25770 -7.25380 -7.24787 -7.24752 -7.24383 -7.24335 -6.11444 -6.11403 -6.11182 -1.28749 -1.22502 -1.14597 -1.12181 -1.05150 -1.03540 -0.98381 -0.97276 -0.92427 -0.89674 -0.87733 -0.84724 -0.78998 -0.78712 -0.76349 -0.76176 -0.72998 -0.67322 -0.66561 -0.64367 -0.64004 -0.61901 -0.59067 -0.58390 -0.58017 -0.55954 -0.55667 -0.53331 -0.51627 -0.51145 -0.50887 -0.49843 -0.48354 -0.47784 -0.46760 -0.45946 -0.45615 -0.44812 -0.44434 -0.44296 -0.43566 -0.43215 -0.43159 -0.42739 -0.42188 -0.41367 -0.39614 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2.73256 2.75810 2.76301 2.76893 2.78661 2.79457 2.80563 2.81235 2.82010 2.82446 2.83863 2.84622 2.86315 2.87369 2.87908 2.88368 2.89933 2.90736 2.91891 2.92729 2.93891 2.95565 2.96411 2.97016 2.97709 3.00588 3.03015 3.07484 3.08311 3.10052 3.12135 3.15763 3.17231 3.20025 3.22071 3.25873 3.27187 3.31372 3.32840 3.34761 3.39642 3.42249 3.46529 3.49149 3.51803 3.52671 3.56324 3.57531 3.60904 3.64751 3.68514 3.73463 3.73867 3.74816 3.75762 3.78374 3.79733 3.79912 3.81571 3.83185 3.83916 3.87010 3.87884 3.90288 3.92907 3.97434 3.99052 4.02461 4.05805 4.09138 4.12944 4.13876 4.15893 4.20589 4.31874 4.60099 4.65990 4.73973 4.82656 4.85400 4.87060 5.00748 5.02374 5.03280 5.04385 5.07213 5.08251 5.09566 5.12458 5.25400 5.28493 5.49178 5.80413 6.32616 6.35363 6.37080 6.38377 6.58487 6.66794 8.13736 9.78719 9.81636 17.31472 17.38978 17.47160 23.48499 23.63058 23.86412 23.87365 23.87902 23.89840 23.91338 23.98011 23.98463 24.05999 24.12612 25.88614 25.89919 26.17342 26.36064 26.67408 26.72293 35.48379 35.52345 35.55207 35.63873 49.84982 49.89007 50.03685 66.75251 66.82965 189.25067 215.78381 215.81691 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 Cl Cl S F F O O O N N N N C C C C C C C C C C C H H H H H H H H H H 0.364707 0.286020 0.599091 -0.116627 -0.117232 -0.463071 -0.332469 -0.274595 0.418329 -0.426924 -0.115278 -0.283978 -1.361344 0.343260 0.459537 -1.247634 -0.093320 0.381072 1.020747 -0.227645 0.398751 -0.880409 -0.738958 0.193630 0.320834 0.211503 0.264233 0.211941 0.200502 0.210663 0.263006 0.268330 0.263327 -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 Cl Cl S F F O O O N N N N C C C C C C C C C C C 0.364707 0.286020 0.599091 -0.116627 -0.117232 -0.463071 -0.332469 -0.274595 0.418329 -0.426924 -0.115278 0.036855 -1.361344 0.343260 0.459537 -1.247634 0.100311 0.381072 1.020747 -0.016142 0.662984 -0.257304 0.055706 -0.00000 3.47189242e-01 1.29704176e+00 1.86267623e+00 3.71253848e+02 2.73000470e+00 3.02332250e+02 -1.42342578e+01 -6.63831486e-01 2.28257273e+02 -10.2366 -7.2894 0.0006 0.0012 0.0014 9.7894 14.5938 20.9639 28.4476 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4236 20.8830 28.3342 44.8341 51.9531 60.2301 74.4208 89.8242 121.5854 137.0712 169.0278 175.9750 181.9825 182.9718 195.0892 231.6800 238.9706 249.5563 260.1348 281.5154 300.1319 331.3329 336.1445 371.3783 386.8366 401.7206 441.5091 467.3512 473.2171 482.6450 499.4952 520.2964 549.2632 563.9834 573.1265 613.9319 656.2977 668.1789 674.9844 704.8027 723.9683 746.2478 754.6943 767.0940 806.7536 829.9896 849.0986 890.5012 926.4224 973.0215 993.7861 997.5101 1001.9706 1026.6309 1062.1027 1067.6930 1080.6732 1090.5296 1118.1463 1163.3963 1186.8249 1230.3462 1246.4328 1281.1883 1285.8449 1297.8892 1357.4562 1361.2181 1362.7666 1380.7263 1416.1175 1425.5930 1432.3050 1440.0230 1448.7596 1453.4811 1454.0138 1474.8528 1511.6146 1593.0361 1631.7596 1646.3435 1712.0020 3049.9857 3059.2482 3111.6345 3147.0689 3161.7691 3170.7240 3173.7816 3220.6002 3224.3041 3511.1018 14.5545 6.3621 6.5035 7.5610 7.4798 9.9878 11.5935 10.5192 8.6424 1.2791 8.2173 4.1175 5.7207 9.9519 6.8999 4.9419 1.7136 2.3319 5.8970 7.1994 7.8315 4.5439 4.1007 6.5166 5.3334 9.4039 9.3434 3.9044 4.6920 10.9753 4.5905 8.1822 2.3773 8.1252 7.3404 5.6051 6.9406 8.0814 7.3926 4.2189 6.5472 11.4431 5.8856 6.7183 4.5185 7.0005 2.8998 1.4765 1.5490 6.4496 1.4022 8.5695 1.3729 1.9362 1.5124 4.3813 7.9825 8.5029 4.6024 7.8934 2.7193 7.3848 5.5130 1.3340 3.4344 6.1275 3.6630 1.2891 1.1394 3.4826 1.4428 1.4880 1.0473 1.1236 1.2109 3.4986 1.0649 1.5737 3.2262 8.0761 6.8031 8.3666 12.2562 1.0365 1.0283 1.1017 1.1029 1.1074 1.0918 1.1094 1.0936 1.0934 1.0759 0.0018 0.0016 0.0031 0.0090 0.0119 0.0213 0.0378 0.0500 0.0753 0.0142 0.1383 0.0751 0.1116 0.1963 0.1547 0.1563 0.0577 0.0856 0.2351 0.3362 0.4156 0.2939 0.2730 0.5295 0.4702 0.8941 1.0731 0.5025 0.6190 1.5063 0.6748 1.3050 0.4226 1.5227 1.4206 1.2447 1.7614 2.1258 1.9844 1.2348 2.0218 3.7546 1.9751 2.3292 1.7327 2.8413 1.2318 0.6898 0.7833 3.5977 0.8159 5.0239 0.8121 1.2023 1.0052 2.9427 5.4926 5.9579 3.3903 6.2946 2.2567 6.5864 5.0463 1.2901 3.3457 6.0814 3.9768 1.4073 1.2467 3.9118 1.7047 1.7818 1.2658 1.3728 1.4975 4.3547 1.3264 2.0169 4.3433 12.0754 10.6726 13.3611 21.1648 5.6809 5.6700 6.2851 6.4357 6.5224 6.4670 6.5842 6.6832 6.6976 7.8144 1.1380 3.6236 3.6865 8.9335 6.1806 3.5320 4.9926 4.8833 1.7653 0.6082 3.1914 2.5998 8.2190 5.8459 1.4596 5.9631 0.4521 2.4557 3.6896 1.4218 2.4305 6.0212 4.3478 8.0239 2.8803 21.1790 64.5629 41.0741 25.5969 0.9459 23.4900 41.4924 138.0361 53.5782 40.5897 28.9947 3.1677 3.1555 37.2999 32.3727 138.6584 24.0184 12.0732 139.4706 71.8687 128.5114 86.9558 14.8116 56.1947 80.7201 82.5811 433.8834 8.7293 139.0470 12.8978 116.2172 517.5989 199.4012 28.6258 42.3038 74.2822 510.4341 61.3090 16.4391 102.4699 69.2261 33.5498 5.6342 12.4061 560.2706 61.6202 40.8021 9.9959 17.5960 46.7280 40.5770 12.9375 50.9316 404.2008 10.7851 61.0486 163.8008 1243.5503 4.0209 3.1812 1.9625 3.3213 3.4367 0.9643 2.2752 11.2333 5.2102 146.6503 -0.10 -0.19 -0.05 -0.04 0.05 0.10 0.11 0.04 0.02 0.10 0.33 0.20 -0.32 0.21 0.18 0.03 -0.11 -0.13 0.13 -0.02 -0.07 0.19 0.11 0.08 0.03 -0.16 -0.17 -0.01 -0.03 -0.06 0.00 -0.10 -0.11 0.11 0.03 0.00 0.02 -0.12 -0.12 0.02 -0.10 -0.12 -0.02 -0.02 -0.05 0.05 -0.02 -0.03 0.07 -0.07 -0.10 -0.04 -0.12 -0.06 -0.01 -0.02 0.02 -0.06 -0.07 0.00 -0.07 0.16 0.10 -0.06 0.06 0.02 -0.03 0.05 0.07 0.12 -0.07 -0.14 0.12 0.08 0.07 -0.11 -0.07 0.04 -0.06 0.15 0.09 -0.02 0.13 0.01 -0.06 0.06 0.02 -0.11 0.05 0.06 -0.08 0.01 0.02 -0.04 0.05 0.08 -0.03 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2388.537527 7.344E-9 1.033E-5 0.2190643 0.2413414 -2388.2961855 -2388.2952413 -2388.3736481 13.8927764,-15.2229505,1.3301741,18.8577194,-1.8300201,5.7152793 C01 [X(C11H10Cl2F2N4O3S1)] 0.4033143 1.916853 1.1980953 -0.5297479 0.4938086 -0.0246804 0.5132656 -0.6807643 0.0659454 0.0048125 0.0144498 -0.0460662 -1.0687956 -0.1814006 0.0794476 -0.1837631 -0.1814537 0.0153454 0.0599755 0.0129237 -0.0699705 2.9491848 -0.0907786 -0.2166746 -0.6626066 3.2768553 -0.3868965 0.2398027 -0.5336407 2.7426223 -1.0739678 0.313325 0.1089227 0.3803737 -0.6766904 -0.1328446 0.3156154 -0.2623061 -0.4838388 -0.7810632 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-0.000004290 -0.000004202 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8426,3.1301,-.3941;4.2723,1.4096,-.4997;3.3067,-2.1567,1.3534;-5.7993,.6638,-.4581;-5.4137,-1.4134,-1.0147;-2.3033,.6234,-2.2311;1.9961,-2.6243,1.8176;4.3666,-3.1371,1.0893;-1.5291,.1932,-.0608;-3.638,-.0944,-.4193;-2.08,-.2454,1.142;3.058,-1.3778,-.1332;-.1483,.4884,-.1748;-2.4544,.2924,-1.0626;-3.3427,-.4111,.9061;2.1432,-.2936,-.2053;.7758,-.5469,-.1185;.2955,1.8033,-.3503;2.5637,1.0329,-.3842;1.6517,2.0762,-.4755;-4.8914,-.1491,-1.084;-4.3466,-.867,1.8955;3.9042,-.9115,2.4948;.4283,-1.5651,-.0115;3.9552,-1.2136,-.5848;1.9955,3.0919,-.6144;-4.7845,.15,-2.1245;-5.1232,-.1102,2.0282;-3.852,-1.0456,2.8494;-4.8247,-1.7896,1.5586;3.1633,-.113,2.54;4.0073,-1.3984,3.4654;4.8653,-.5505,2.1315; Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H10Cl2F2N4O3S)] 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8426,3.1301,-.3941;4.2723,1.4096,-.4997;3.3067,-2.1567,1.3534;-5.7993,.6638,-.4581;-5.4137,-1.4134,-1.0147;-2.3033,.6234,-2.2311;1.9961,-2.6243,1.8176;4.3666,-3.1371,1.0893;-1.5291,.1931,-.0608;-3.638,-.0944,-.4193;-2.08,-.2454,1.142;3.058,-1.3778,-.1332;-.1483,.4884,-.1748;-2.4545,.2924,-1.0626;-3.3427,-.4111,.9061;2.1432,-.2936,-.2053;.7758,-.5469,-.1185;.2955,1.8033,-.3503;2.5637,1.0329,-.3842;1.6517,2.0762,-.4755;-4.8914,-.1491,-1.084;-4.3466,-.867,1.8955;3.9042,-.9115,2.4948;.4283,-1.5651,-.0115;3.9552,-1.2136,-.5848;1.9955,3.0919,-.6144;-4.7845,.15,-2.1245;-5.1232,-.1102,2.0282;-3.852,-1.0456,2.8494;-4.8247,-1.7896,1.5586;3.1633,-.113,2.54;4.0073,-1.3984,3.4654;4.8653,-.5505,2.1315; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/wa #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 sulfentrazone CONF15 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 35 35 32 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 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 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 613 A 590 A 590 956 613 98 98 2493.0849005028 33 33 33 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 -0.0421550196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.397551 0.000000 6.944060 4.133400 0.000000 5.536748 10.099296 9.703392 0.000000 6.474819 10.102154 9.066711 2.184793 0.000000 3.433950 6.845057 7.214548 3.920137 3.911886 0.000000 6.786897 5.179110 1.466867 8.761212 8.024549 6.739782 0.000000 8.283323 4.817332 1.467754 10.962966 10.151433 8.345907 2.532284 0.000000 3.034442 5.943818 5.559377 4.314392 4.310552 2.344083 4.888100 6.868226 0.000000 4.267608 8.052459 7.458158 2.290774 2.290677 2.362115 6.568647 8.695238 2.158400 0.000000 3.909527 6.766581 5.719654 4.149689 4.138695 3.490364 4.767642 7.065652 1.393778 2.210807 0.000000 5.966824 3.062397 1.696652 9.095341 8.517490 6.095019 2.546982 2.510461 4.849163 6.823868 5.413649 0.000000 2.740172 4.527314 4.611835 5.660778 5.660929 2.981725 4.272809 5.926782 1.416559 3.546441 2.450243 3.710092 0.000000 3.331307 6.842121 6.710124 3.419284 3.416002 1.223872 6.050625 7.932128 1.367367 1.401545 2.299932 5.834389 2.478874 0.000000 4.525556 7.954869 6.889246 3.008527 2.997170 3.463056 5.850821 8.179111 2.142242 1.394305 1.295167 6.556186 3.490167 2.271494 0.000000 4.546637 2.742361 2.693385 8.004014 7.682199 4.971576 3.089628 3.834724 3.707249 5.788620 4.433192 1.420378 2.421495 4.713490 5.598600 0.000000 4.026833 4.024800 3.341149 6.694268 6.313770 3.913268 3.090810 4.589298 2.421489 4.447127 3.136166 2.428761 1.388913 3.468468 4.246221 1.393399 0.000000 1.748595 3.999051 5.258425 6.201350 6.586602 3.418118 5.214864 6.561515 2.450604 4.367908 3.473762 4.218685 1.398826 3.217530 4.440539 2.798525 2.409937 0.000000 4.000068 1.753501 3.707422 8.371438 8.367818 5.221729 4.306390 4.776099 4.190526 6.303412 5.052431 2.473622 2.774051 5.117641 6.215714 1.402992 2.400627 2.395633 0.000000 2.709022 2.704171 4.899129 7.583747 7.898642 4.564580 5.241333 6.082614 3.719633 5.718076 4.683181 3.744970 2.419087 4.515269 5.748033 2.435269 2.788493 1.389075 1.388677 0.000000 5.255629 9.313672 8.785194 1.370003 1.369704 2.934428 7.872955 9.968014 3.531133 1.419775 3.587196 8.099758 4.871288 2.476687 2.535246 7.090748 5.762583 5.590514 7.580547 6.937919 0.000000 5.787693 9.230735 7.780100 3.161246 3.147480 4.840055 6.582092 9.040052 3.590236 2.541159 2.468136 7.694461 4.873280 3.698013 1.481468 6.845444 5.513437 5.807200 7.520557 7.089766 3.112864 0.000000 6.871076 3.806622 1.791729 10.264438 9.969501 7.951304 2.651922 2.672539 6.105084 8.126749 6.171260 2.799989 5.050674 7.384899 7.435838 3.282246 4.092568 5.337327 3.723747 4.777325 9.526323 8.272626 0.000000 4.879163 4.885053 3.240050 6.629536 5.929451 4.144644 2.631625 4.380973 2.631609 4.343287 3.060050 2.639155 2.139167 3.586841 4.048992 2.143669 1.081158 3.387974 3.383564 3.869302 5.608430 5.188823 4.334779 0.000000 6.474777 2.643643 2.250916 9.934370 9.380911 6.727121 3.405831 2.583004 5.686065 7.677060 6.351651 1.017796 4.461406 6.601535 7.491774 2.067335 3.281863 4.748677 2.650211 4.017587 8.924401 8.671369 3.094794 3.590464 0.000000 2.846909 2.833218 5.756665 8.165747 8.680691 5.214135 6.212018 6.879341 4.596975 6.475147 5.552706 4.619324 3.401135 5.276410 6.563493 3.413286 3.869712 2.149509 2.148273 1.081226 7.625876 7.886430 5.416416 4.950494 4.730589 0.000000 5.235892 9.287271 9.104072 2.017618 2.017811 2.528253 8.319476 10.240906 3.854660 2.069298 4.259175 8.234330 5.040854 2.564597 3.402660 7.202361 5.952049 5.629224 7.602929 6.917761 1.087883 4.169754 9.897387 5.880470 8.978498 7.543518 0.000000 5.889797 9.847607 8.700924 2.690292 3.322919 5.160580 7.553093 10.004948 4.168128 2.862863 3.172435 8.556271 5.473588 4.103307 2.125947 7.604096 6.292607 6.219354 8.137160 7.546387 3.121028 1.092483 9.074843 6.090649 9.511177 8.240892 4.174569 0.000000 6.083830 9.124133 7.397276 4.201603 4.183923 5.567410 6.144710 8.661264 3.924279 3.410985 2.587584 7.533568 5.021558 4.364325 2.106770 6.770485 5.520326 5.962893 7.479120 7.147874 4.166003 1.089184 7.765453 5.174537 8.530834 7.956808 5.199864 1.779121 0.000000 6.623696 9.860424 8.142286 3.322034 2.666465 5.151903 6.876609 9.301398 4.173122 2.862478 3.176717 8.072738 5.482912 4.101646 2.126608 7.341771 5.976859 6.539821 8.144280 7.811957 3.111084 1.092361 8.822771 5.487253 9.056135 8.664108 4.162743 1.769201 1.779303 0.000000 5.930690 3.576046 2.367568 9.482617 9.375044 7.293120 2.861923 3.563386 5.373694 7.417236 5.428106 2.959193 4.324184 6.685970 6.714648 2.934199 3.599462 4.499988 3.197388 4.021269 8.832459 7.575120 1.090234 4.012340 3.406280 4.645990 9.219249 8.302253 7.083797 8.220873 0.000000 7.676184 4.865948 2.350915 10.761797 10.432021 8.738558 2.874560 2.966206 6.754213 8.674229 6.616903 3.721844 5.837850 8.069468 7.845235 4.262566 4.900249 6.211894 4.776475 5.757819 10.071978 8.516728 1.090777 4.992613 4.054791 6.391783 10.532864 9.332242 7.891324 9.044013 1.794714 0.000000 7.246037 3.334184 2.369548 11.041504 10.784307 8.473470 3.554074 2.832945 6.800588 8.889387 7.022118 3.013262 5.615604 8.030684 8.300173 3.596693 4.667631 5.708111 3.759425 4.901339 10.280749 9.220391 1.089124 5.030801 2.940424 5.389120 10.569949 9.998734 8.760869 9.785753 1.804223 1.798495 0.000000 C11H10Cl2F2N4O3S 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1965,2.9222,.9393;4.0158,2.2186,-.2733;3.7071,-1.8965,-.0374;-5.8146,-.0447,.2136;-5.2809,-1.6247,-1.1978;-2.606,1.1905,-1.6696;2.5305,-2.7117,.2832;4.8234,-2.5044,-.7715;-1.5042,.0378,.0485;-3.5975,-.4042,-.2367;-1.8365,-.9343,.9904;3.1764,-.6275,-1.0306;-.1923,.5659,-.0342;-2.5611,.3917,-.7435;-3.0934,-1.1844,.8032;2.1464,.2337,-.567;.8394,-.2435,-.4921;.0763,1.8893,.3305;2.3902,1.5654,-.1986;1.3649,2.3981,.23;-4.9152,-.3778,-.7646;-3.8987,-2.1558,1.5796;4.3119,-1.1499,1.4749;.6238,-1.2571,-.8003;3.9811,-.1549,-1.4369;1.5729,3.4219,.5086;-4.9829,.333,-1.5854;-4.7289,-1.6509,2.0788;-3.2636,-2.6288,2.3274;-4.3132,-2.9224,.921;3.5004,-.5662,1.9101;4.5977,-1.9682,2.1371;5.1698,-.5264,1.2268; 0.3534148 0.1082428 0.0905383 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= 590 RedAO= T EigKep= 1.58D-06 NBF= 590 NBsUse= 588 1.00D-06 EigRej= 5.76D-07 NBFU= 588 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= 600 600 600 600 600 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2388.53752697833 -2388.53752697823 0.000000000105 -2388.53752698 2 2.381901959496e+03 -1.062549854023e+04 3.362004925042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857943 LenY= 11323481561 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. PT420.900S 2023-03-17T07:08:09.000 -101.57844 -101.57438 -89.08944 -24.71339 -24.71327 -19.14331 -19.14261 -19.12408 -14.41104 -14.40050 -14.37351 -14.36567 -10.39338 -10.33478 -10.27648 -10.26862 -10.26733 -10.25647 -10.25491 -10.21399 -10.21194 -10.21129 -10.18260 -9.49308 -9.48904 -8.15144 -7.25770 -7.25380 -7.24787 -7.24752 -7.24383 -7.24335 -6.11444 -6.11403 -6.11182 -1.28749 -1.22502 -1.14597 -1.12181 -1.05150 -1.03540 -0.98381 -0.97276 -0.92427 -0.89674 -0.87733 -0.84724 -0.78998 -0.78712 -0.76349 -0.76176 -0.72998 -0.67322 -0.66561 -0.64367 -0.64004 -0.61901 -0.59067 -0.58390 -0.58017 -0.55954 -0.55667 -0.53331 -0.51627 -0.51145 -0.50887 -0.49843 -0.48354 -0.47784 -0.46760 -0.45946 -0.45615 -0.44812 -0.44434 -0.44296 -0.43566 -0.43215 -0.43159 -0.42739 -0.42188 -0.41367 -0.39614 -0.38982 -0.37873 -0.37389 -0.35933 -0.35421 -0.35255 -0.34431 -0.34355 -0.33694 -0.33632 -0.33354 -0.32463 -0.30785 -0.28454 -0.26394 -0.25438 -0.05640 -0.05267 -0.01979 -0.01392 -0.00318 0.00321 0.01141 0.01527 0.01828 0.02353 0.02901 0.03147 0.03349 0.03979 0.04491 0.04670 0.04919 0.05040 0.05290 0.05832 0.06228 0.06416 0.07041 0.07387 0.07784 0.07896 0.08374 0.08714 0.09329 0.09434 0.09590 0.10053 0.10578 0.10626 0.10892 0.11362 0.11559 0.11945 0.12020 0.12632 0.12759 0.13261 0.13402 0.13851 0.14023 0.14304 0.14710 0.14928 0.15182 0.15862 0.16339 0.16493 0.16716 0.17037 0.17444 0.17936 0.18370 0.18580 0.18745 0.19027 0.19663 0.19839 0.20070 0.20270 0.20660 0.20909 0.21346 0.21445 0.21649 0.22295 0.22978 0.23263 0.23645 0.24076 0.24412 0.24856 0.25018 0.25363 0.25487 0.26065 0.26264 0.26472 0.27038 0.27141 0.27389 0.27596 0.27640 0.28294 0.28601 0.28808 0.29266 0.29358 0.29622 0.29874 0.30479 0.31246 0.31281 0.31503 0.31924 0.32223 0.32424 0.32804 0.33097 0.33486 0.34247 0.34380 0.34478 0.35249 0.35779 0.36131 0.36416 0.36986 0.37681 0.38176 0.38338 0.38792 0.39903 0.40126 0.40209 0.41385 0.41858 0.42540 0.43331 0.43616 0.44019 0.44245 0.45089 0.45787 0.46529 0.46823 0.47015 0.47471 0.48386 0.48733 0.49740 0.50522 0.50730 0.51813 0.53285 0.54113 0.54568 0.55736 0.56660 0.57149 0.57418 0.58452 0.58589 0.59493 0.59690 0.61377 0.61587 0.62623 0.62754 0.63364 0.64255 0.64958 0.65766 0.66017 0.66527 0.67342 0.67887 0.69272 0.69805 0.70344 0.70472 0.70855 0.71051 0.72772 0.73473 0.73933 0.75980 0.76064 0.77027 0.77131 0.78807 0.79451 0.81588 0.81798 0.82499 0.83644 0.84416 0.84618 0.85238 0.86317 0.86937 0.87273 0.87612 0.88611 0.89120 0.89706 0.89836 0.91045 0.91214 0.92726 0.93667 0.93986 0.94994 0.95258 0.95433 0.95902 0.96736 0.97272 0.97957 0.99297 0.99768 1.00444 1.01161 1.01918 1.02067 1.02950 1.03726 1.04756 1.06211 1.07946 1.07994 1.09038 1.10341 1.11102 1.12513 1.12696 1.14111 1.14505 1.16137 1.16459 1.17368 1.17677 1.17968 1.18686 1.20293 1.20645 1.22076 1.23118 1.24069 1.24853 1.25523 1.25810 1.27569 1.29150 1.30260 1.30640 1.31635 1.32141 1.34084 1.34989 1.36445 1.37938 1.38433 1.40845 1.42390 1.43617 1.43910 1.43984 1.44654 1.45867 1.47861 1.48684 1.50203 1.50375 1.52641 1.53142 1.54023 1.54695 1.55606 1.56829 1.57527 1.59226 1.59442 1.60054 1.60909 1.61309 1.61950 1.64807 1.65467 1.66746 1.67062 1.68026 1.68586 1.70140 1.71150 1.71369 1.72004 1.73608 1.74391 1.74569 1.77688 1.78800 1.79776 1.81117 1.82930 1.83828 1.84842 1.85503 1.87468 1.88910 1.90144 1.90976 1.93285 1.93415 1.94313 1.96834 1.97885 1.98415 1.99317 1.99718 2.01129 2.01732 2.03061 2.05713 2.06878 2.10346 2.11562 2.12352 2.12569 2.14531 2.14992 2.17277 2.18636 2.20889 2.22760 2.23468 2.24852 2.25678 2.27412 2.28370 2.29118 2.30161 2.34221 2.37119 2.39831 2.40711 2.41654 2.45329 2.45906 2.46562 2.47034 2.48597 2.48905 2.50703 2.51561 2.51774 2.53987 2.54455 2.55626 2.56661 2.57297 2.58547 2.59001 2.62021 2.62526 2.64054 2.65077 2.66614 2.67892 2.68826 2.70501 2.72956 2.73256 2.75810 2.76301 2.76893 2.78661 2.79457 2.80563 2.81235 2.82010 2.82446 2.83863 2.84622 2.86315 2.87369 2.87908 2.88368 2.89933 2.90736 2.91891 2.92729 2.93891 2.95565 2.96411 2.97016 2.97709 3.00588 3.03015 3.07484 3.08311 3.10052 3.12135 3.15763 3.17231 3.20025 3.22071 3.25873 3.27187 3.31372 3.32840 3.34761 3.39642 3.42249 3.46529 3.49149 3.51803 3.52671 3.56324 3.57531 3.60904 3.64751 3.68514 3.73463 3.73867 3.74816 3.75762 3.78374 3.79733 3.79912 3.81571 3.83185 3.83916 3.87010 3.87884 3.90288 3.92907 3.97434 3.99052 4.02461 4.05805 4.09138 4.12944 4.13876 4.15893 4.20589 4.31874 4.60099 4.65990 4.73973 4.82656 4.85400 4.87060 5.00748 5.02374 5.03280 5.04385 5.07213 5.08251 5.09566 5.12458 5.25400 5.28493 5.49178 5.80413 6.32616 6.35363 6.37080 6.38377 6.58487 6.66794 8.13736 9.78719 9.81636 17.31472 17.38978 17.47160 23.48499 23.63058 23.86412 23.87365 23.87902 23.89840 23.91338 23.98011 23.98463 24.05999 24.12612 25.88614 25.89919 26.17342 26.36064 26.67408 26.72293 35.48379 35.52345 35.55207 35.63873 49.84982 49.89007 50.03685 66.75251 66.82965 189.25067 215.78381 215.81691 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 Cl Cl S F F O O O N N N N C C C C C C C C C C C H H H H H H H H H H 0.364707 0.286020 0.599091 -0.116627 -0.117232 -0.463071 -0.332469 -0.274595 0.418329 -0.426924 -0.115278 -0.283978 -1.361344 0.343260 0.459537 -1.247634 -0.093320 0.381072 1.020747 -0.227645 0.398751 -0.880409 -0.738958 0.193630 0.320834 0.211503 0.264233 0.211941 0.200502 0.210663 0.263006 0.268330 0.263327 -0.00000 0.8825 3.2968 4.7345 5.8363 -143.9733 -169.4910 -153.0173 29.0460 8.0758 -4.2461 11.5206 -13.9972 2.4766 29.0460 8.0758 -4.2461 -31.5995 44.3480 14.2207 -75.9862 60.7070 82.6282 0.0231 -19.7679 30.0104 -22.6787 -10222.4456 -2974.0909 -799.3583 374.3786 358.6395 287.8879 -5.4828 29.8214 -1.7238 -2392.9362 -1668.5136 -619.5007 -239.4526 29.0081 24.9910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Wavefunction sulfentrazone CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2388.537527 RMSD=2.361e-09 Dipole=0.4033143,1.9168529,1.1980953 Quadrupole=13.8927768,-15.2229503,1.3301735,18.8577185,-1.8300198,5.7152788 PG=C01 [X(C11H10Cl2F2N4O3S1)] 0 -0.842580354 3.1300700876 -0.3940540594 0 4.2723325666 1.4095896552 -0.4997332037 0 3.3066828688 -2.1567129197 1.353373683 0 -5.7993048592 0.6638253669 -0.4580823736 0 -5.413694788 -1.4133879131 -1.0146896308 0 -2.3032970314 0.6233996886 -2.2311498931 0 1.9961150795 -2.6242630069 1.8176027779 0 4.3665623851 -3.1371373679 1.0893164033 0 -1.5291004809 0.1931500886 -0.0608438523 0 -3.6380115683 -0.0944302627 -0.4192883149 0 -2.0800239697 -0.245391687 1.1419781373 0 3.0579877212 -1.3777603283 -0.1332373582 0 -0.1483424357 0.488385519 -0.1747869882 0 -2.4544497733 0.2923784983 -1.0626293533 0 -3.3427060606 -0.4110673572 0.9060883353 0 2.1432222563 -0.2935607343 -0.2052630189 0 0.7758000589 -0.5469283783 -0.1185316137 0 0.2955125997 1.8032645465 -0.3502884384 0 2.5636650634 1.0329434298 -0.3841514519 0 1.6517354526 2.0762399642 -0.4754848149 0 -4.8913818672 -0.1490800824 -1.0839969702 0 -4.3466024235 -0.8670494069 1.8955433834 0 3.9041708385 -0.9115379633 2.4947936501 0 0.4283075755 -1.5651115289 -0.0115033643 0 3.9552311558 -1.2135875177 -0.5848015922 0 1.9955306924 3.0918936043 -0.6144172712 0 -4.7845342694 0.1499519165 -2.1245033768 0 -5.1231672987 -0.1101640394 2.0281693065 0 -3.8520228293 -1.0456089026 2.8493926331 0 -4.8247339847 -1.7895928598 1.5585628509 0 3.1632942954 -0.1129959973 2.5399825456 0 4.007305584 -1.3983625691 3.4654421258 0 4.8653319692 -0.5504924853 2.1314666807 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H10Cl2F2N4O3S)] 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8426,3.1301,-.3941;4.2723,1.4096,-.4997;3.3067,-2.1567,1.3534;-5.7993,.6638,-.4581;-5.4137,-1.4134,-1.0147;-2.3033,.6234,-2.2311;1.9961,-2.6243,1.8176;4.3666,-3.1371,1.0893;-1.5291,.1931,-.0608;-3.638,-.0944,-.4193;-2.08,-.2454,1.142;3.058,-1.3778,-.1332;-.1483,.4884,-.1748;-2.4545,.2924,-1.0626;-3.3427,-.4111,.9061;2.1432,-.2936,-.2053;.7758,-.5469,-.1185;.2955,1.8033,-.3503;2.5637,1.0329,-.3842;1.6517,2.0762,-.4755;-4.8914,-.1491,-1.084;-4.3466,-.867,1.8955;3.9042,-.9115,2.4948;.4283,-1.5651,-.0115;3.9552,-1.2136,-.5848;1.9955,3.0919,-.6144;-4.7845,.15,-2.1245;-5.1232,-.1102,2.0282;-3.852,-1.0456,2.8494;-4.8247,-1.7896,1.5586;3.1633,-.113,2.54;4.0073,-1.3984,3.4654;4.8653,-.5505,2.1315; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/wa #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 sulfentrazone CONF15 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 35 35 32 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 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 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 613 A 590 A 590 956 613 98 98 2493.0849005028 33 33 33 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 -0.0421550196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.397551 0.000000 6.944060 4.133400 0.000000 5.536748 10.099296 9.703392 0.000000 6.474819 10.102154 9.066711 2.184793 0.000000 3.433950 6.845057 7.214548 3.920137 3.911886 0.000000 6.786897 5.179110 1.466867 8.761212 8.024549 6.739782 0.000000 8.283323 4.817332 1.467754 10.962966 10.151433 8.345907 2.532284 0.000000 3.034442 5.943818 5.559377 4.314392 4.310552 2.344083 4.888100 6.868226 0.000000 4.267608 8.052459 7.458158 2.290774 2.290677 2.362115 6.568647 8.695238 2.158400 0.000000 3.909527 6.766581 5.719654 4.149689 4.138695 3.490364 4.767642 7.065652 1.393778 2.210807 0.000000 5.966824 3.062397 1.696652 9.095341 8.517490 6.095019 2.546982 2.510461 4.849163 6.823868 5.413649 0.000000 2.740172 4.527314 4.611835 5.660778 5.660929 2.981725 4.272809 5.926782 1.416559 3.546441 2.450243 3.710092 0.000000 3.331307 6.842121 6.710124 3.419284 3.416002 1.223872 6.050625 7.932128 1.367367 1.401545 2.299932 5.834389 2.478874 0.000000 4.525556 7.954869 6.889246 3.008527 2.997170 3.463056 5.850821 8.179111 2.142242 1.394305 1.295167 6.556186 3.490167 2.271494 0.000000 4.546637 2.742361 2.693385 8.004014 7.682199 4.971576 3.089628 3.834724 3.707249 5.788620 4.433192 1.420378 2.421495 4.713490 5.598600 0.000000 4.026833 4.024800 3.341149 6.694268 6.313770 3.913268 3.090810 4.589298 2.421489 4.447127 3.136166 2.428761 1.388913 3.468468 4.246221 1.393399 0.000000 1.748595 3.999051 5.258425 6.201350 6.586602 3.418118 5.214864 6.561515 2.450604 4.367908 3.473762 4.218685 1.398826 3.217530 4.440539 2.798525 2.409937 0.000000 4.000068 1.753501 3.707422 8.371438 8.367818 5.221729 4.306390 4.776099 4.190526 6.303412 5.052431 2.473622 2.774051 5.117641 6.215714 1.402992 2.400627 2.395633 0.000000 2.709022 2.704171 4.899129 7.583747 7.898642 4.564580 5.241333 6.082614 3.719633 5.718076 4.683181 3.744970 2.419087 4.515269 5.748033 2.435269 2.788493 1.389075 1.388677 0.000000 5.255629 9.313672 8.785194 1.370003 1.369704 2.934428 7.872955 9.968014 3.531133 1.419775 3.587196 8.099758 4.871288 2.476687 2.535246 7.090748 5.762583 5.590514 7.580547 6.937919 0.000000 5.787693 9.230735 7.780100 3.161246 3.147480 4.840055 6.582092 9.040052 3.590236 2.541159 2.468136 7.694461 4.873280 3.698013 1.481468 6.845444 5.513437 5.807200 7.520557 7.089766 3.112864 0.000000 6.871076 3.806622 1.791729 10.264438 9.969501 7.951304 2.651922 2.672539 6.105084 8.126749 6.171260 2.799989 5.050674 7.384899 7.435838 3.282246 4.092568 5.337327 3.723747 4.777325 9.526323 8.272626 0.000000 4.879163 4.885053 3.240050 6.629536 5.929451 4.144644 2.631625 4.380973 2.631609 4.343287 3.060050 2.639155 2.139167 3.586841 4.048992 2.143669 1.081158 3.387974 3.383564 3.869302 5.608430 5.188823 4.334779 0.000000 6.474777 2.643643 2.250916 9.934370 9.380911 6.727121 3.405831 2.583004 5.686065 7.677060 6.351651 1.017796 4.461406 6.601535 7.491774 2.067335 3.281863 4.748677 2.650211 4.017587 8.924401 8.671369 3.094794 3.590464 0.000000 2.846909 2.833218 5.756665 8.165747 8.680691 5.214135 6.212018 6.879341 4.596975 6.475147 5.552706 4.619324 3.401135 5.276410 6.563493 3.413286 3.869712 2.149509 2.148273 1.081226 7.625876 7.886430 5.416416 4.950494 4.730589 0.000000 5.235892 9.287271 9.104072 2.017618 2.017811 2.528253 8.319476 10.240906 3.854660 2.069298 4.259175 8.234330 5.040854 2.564597 3.402660 7.202361 5.952049 5.629224 7.602929 6.917761 1.087883 4.169754 9.897387 5.880470 8.978498 7.543518 0.000000 5.889797 9.847607 8.700924 2.690292 3.322919 5.160580 7.553093 10.004948 4.168128 2.862863 3.172435 8.556271 5.473588 4.103307 2.125947 7.604096 6.292607 6.219354 8.137160 7.546387 3.121028 1.092483 9.074843 6.090649 9.511177 8.240892 4.174569 0.000000 6.083830 9.124133 7.397276 4.201603 4.183923 5.567410 6.144710 8.661264 3.924279 3.410985 2.587584 7.533568 5.021558 4.364325 2.106770 6.770485 5.520326 5.962893 7.479120 7.147874 4.166003 1.089184 7.765453 5.174537 8.530834 7.956808 5.199864 1.779121 0.000000 6.623696 9.860424 8.142286 3.322034 2.666465 5.151903 6.876609 9.301398 4.173122 2.862478 3.176717 8.072738 5.482912 4.101646 2.126608 7.341771 5.976859 6.539821 8.144280 7.811957 3.111084 1.092361 8.822771 5.487253 9.056135 8.664108 4.162743 1.769201 1.779303 0.000000 5.930690 3.576046 2.367568 9.482617 9.375044 7.293120 2.861923 3.563386 5.373694 7.417236 5.428106 2.959193 4.324184 6.685970 6.714648 2.934199 3.599462 4.499988 3.197388 4.021269 8.832459 7.575120 1.090234 4.012340 3.406280 4.645990 9.219249 8.302253 7.083797 8.220873 0.000000 7.676184 4.865948 2.350915 10.761797 10.432021 8.738558 2.874560 2.966206 6.754213 8.674229 6.616903 3.721844 5.837850 8.069468 7.845235 4.262566 4.900249 6.211894 4.776475 5.757819 10.071978 8.516728 1.090777 4.992613 4.054791 6.391783 10.532864 9.332242 7.891324 9.044013 1.794714 0.000000 7.246037 3.334184 2.369548 11.041504 10.784307 8.473470 3.554074 2.832945 6.800588 8.889387 7.022118 3.013262 5.615604 8.030684 8.300173 3.596693 4.667631 5.708111 3.759425 4.901339 10.280749 9.220391 1.089124 5.030801 2.940424 5.389120 10.569949 9.998734 8.760869 9.785753 1.804223 1.798495 0.000000 C11H10Cl2F2N4O3S 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1965,2.9222,.9393;4.0158,2.2186,-.2733;3.7071,-1.8965,-.0374;-5.8146,-.0447,.2136;-5.2809,-1.6247,-1.1978;-2.606,1.1905,-1.6696;2.5305,-2.7117,.2832;4.8234,-2.5044,-.7715;-1.5042,.0378,.0485;-3.5975,-.4042,-.2367;-1.8365,-.9343,.9904;3.1764,-.6275,-1.0306;-.1923,.5659,-.0342;-2.5611,.3917,-.7435;-3.0934,-1.1844,.8032;2.1464,.2337,-.567;.8394,-.2435,-.4921;.0763,1.8893,.3305;2.3902,1.5654,-.1986;1.3649,2.3981,.23;-4.9152,-.3778,-.7646;-3.8987,-2.1558,1.5796;4.3119,-1.1499,1.4749;.6238,-1.2571,-.8003;3.9811,-.1549,-1.4369;1.5729,3.4219,.5086;-4.9829,.333,-1.5854;-4.7289,-1.6509,2.0788;-3.2636,-2.6288,2.3274;-4.3132,-2.9224,.921;3.5004,-.5662,1.9101;4.5977,-1.9682,2.1371;5.1698,-.5264,1.2268; 0.3534148 0.1082428 0.0905383 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= 590 RedAO= T EigKep= 1.58D-06 NBF= 590 NBsUse= 588 1.00D-06 EigRej= 5.76D-07 NBFU= 588 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= 600 600 600 600 600 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2388.53752697833 -2388.53752698 1 2.381901959179e+03 -1.062549853848e+04 3.362004923604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857943 LenY= 11323481561 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 4.6355 267.47 0.0038 0.000 96 99 -0.15092 97 99 0.33986 97 100 -0.17676 98 99 0.31233 98 100 0.47453 -2388.36717670 2 Singlet-A 4.6570 266.23 0.0742 0.000 96 99 0.13984 98 99 0.56686 98 100 -0.38451 3 Singlet-A 4.9752 249.21 0.0442 0.000 96 99 0.19131 96 100 0.20580 97 99 -0.22790 97 100 0.48206 98 99 0.20895 98 100 0.29850 4 Singlet-A 5.1541 240.55 0.2870 0.000 96 99 0.15240 96 100 -0.11787 97 99 0.52634 97 100 0.37441 98 99 -0.13228 98 100 -0.11778 5 Singlet-A 5.5801 222.19 0.0179 0.000 97 101 -0.30019 97 102 0.14547 98 101 0.57250 98 102 -0.17051 6 Singlet-A 5.8017 213.70 0.3642 0.000 96 99 0.44299 96 100 0.19458 96 101 0.11489 97 100 -0.22711 97 101 -0.26141 97 102 0.15364 98 101 -0.19772 98 102 0.12847 7 Singlet-A 5.8327 212.57 0.4387 0.000 96 99 0.25385 97 100 -0.11448 97 101 0.43350 98 101 0.30083 98 102 0.32805 8 Singlet-A 5.9185 209.49 0.1543 0.000 95 99 -0.10251 96 99 -0.28978 96 100 0.30240 97 101 -0.19344 98 101 0.10959 98 102 0.45458 9 Singlet-A 5.9618 207.96 0.1750 0.000 96 100 0.51716 97 99 0.14828 97 101 0.20566 98 102 -0.33025 10 Singlet-A 6.0551 204.76 0.0300 0.000 95 99 0.65326 95 100 -0.18943 PT14411.900S 2023-03-17T07:38:14.000 -101.57844 -101.57438 -89.08944 -24.71339 -24.71327 -19.14331 -19.14261 -19.12408 -14.41104 -14.40050 -14.37351 -14.36567 -10.39338 -10.33478 -10.27648 -10.26862 -10.26733 -10.25647 -10.25491 -10.21399 -10.21194 -10.21129 -10.18260 -9.49308 -9.48904 -8.15144 -7.25770 -7.25380 -7.24787 -7.24752 -7.24383 -7.24335 -6.11444 -6.11403 -6.11182 -1.28749 -1.22502 -1.14597 -1.12181 -1.05150 -1.03540 -0.98381 -0.97276 -0.92427 -0.89674 -0.87733 -0.84724 -0.78998 -0.78712 -0.76349 -0.76176 -0.72998 -0.67322 -0.66561 -0.64367 -0.64004 -0.61901 -0.59067 -0.58390 -0.58017 -0.55954 -0.55667 -0.53331 -0.51627 -0.51145 -0.50887 -0.49843 -0.48354 -0.47784 -0.46760 -0.45946 -0.45615 -0.44812 -0.44434 -0.44296 -0.43566 -0.43215 -0.43159 -0.42739 -0.42188 -0.41367 -0.39614 -0.38982 -0.37873 -0.37389 -0.35933 -0.35421 -0.35255 -0.34431 -0.34355 -0.33694 -0.33632 -0.33354 -0.32463 -0.30785 -0.28454 -0.26394 -0.25438 -0.05640 -0.05267 -0.01979 -0.01392 -0.00318 0.00321 0.01141 0.01527 0.01828 0.02353 0.02901 0.03147 0.03349 0.03979 0.04491 0.04670 0.04919 0.05040 0.05290 0.05832 0.06228 0.06416 0.07041 0.07387 0.07784 0.07896 0.08374 0.08714 0.09329 0.09434 0.09590 0.10053 0.10578 0.10626 0.10892 0.11362 0.11559 0.11945 0.12020 0.12632 0.12759 0.13261 0.13402 0.13851 0.14023 0.14304 0.14710 0.14928 0.15182 0.15862 0.16339 0.16493 0.16716 0.17037 0.17444 0.17936 0.18370 0.18580 0.18745 0.19027 0.19663 0.19839 0.20070 0.20270 0.20660 0.20909 0.21346 0.21445 0.21649 0.22295 0.22978 0.23263 0.23645 0.24076 0.24412 0.24856 0.25018 0.25363 0.25487 0.26065 0.26264 0.26472 0.27038 0.27141 0.27389 0.27596 0.27640 0.28294 0.28601 0.28808 0.29266 0.29358 0.29622 0.29874 0.30479 0.31246 0.31281 0.31503 0.31924 0.32223 0.32424 0.32804 0.33097 0.33486 0.34247 0.34380 0.34478 0.35249 0.35779 0.36131 0.36416 0.36986 0.37681 0.38176 0.38338 0.38792 0.39903 0.40126 0.40209 0.41385 0.41858 0.42540 0.43331 0.43616 0.44019 0.44245 0.45089 0.45787 0.46529 0.46823 0.47015 0.47471 0.48386 0.48733 0.49740 0.50522 0.50730 0.51813 0.53285 0.54113 0.54568 0.55736 0.56660 0.57149 0.57418 0.58452 0.58589 0.59493 0.59690 0.61377 0.61587 0.62623 0.62754 0.63364 0.64255 0.64958 0.65766 0.66017 0.66527 0.67342 0.67887 0.69272 0.69805 0.70344 0.70472 0.70855 0.71051 0.72772 0.73473 0.73933 0.75980 0.76064 0.77027 0.77131 0.78807 0.79451 0.81588 0.81798 0.82499 0.83644 0.84416 0.84618 0.85238 0.86317 0.86937 0.87273 0.87612 0.88611 0.89120 0.89706 0.89836 0.91045 0.91214 0.92726 0.93667 0.93986 0.94994 0.95258 0.95433 0.95902 0.96736 0.97272 0.97957 0.99297 0.99768 1.00444 1.01161 1.01918 1.02067 1.02950 1.03726 1.04756 1.06211 1.07946 1.07994 1.09038 1.10341 1.11102 1.12513 1.12696 1.14111 1.14505 1.16137 1.16459 1.17368 1.17677 1.17968 1.18686 1.20293 1.20645 1.22076 1.23118 1.24069 1.24853 1.25523 1.25810 1.27569 1.29150 1.30260 1.30640 1.31635 1.32141 1.34084 1.34989 1.36445 1.37938 1.38433 1.40845 1.42390 1.43617 1.43910 1.43984 1.44654 1.45867 1.47861 1.48684 1.50203 1.50375 1.52641 1.53142 1.54023 1.54695 1.55606 1.56829 1.57527 1.59226 1.59442 1.60054 1.60909 1.61309 1.61950 1.64807 1.65467 1.66746 1.67062 1.68026 1.68586 1.70140 1.71150 1.71369 1.72004 1.73608 1.74391 1.74569 1.77688 1.78800 1.79776 1.81117 1.82930 1.83828 1.84842 1.85503 1.87468 1.88910 1.90144 1.90976 1.93285 1.93415 1.94313 1.96834 1.97885 1.98415 1.99317 1.99718 2.01129 2.01732 2.03061 2.05713 2.06878 2.10346 2.11562 2.12352 2.12569 2.14531 2.14992 2.17277 2.18636 2.20889 2.22760 2.23468 2.24852 2.25678 2.27412 2.28370 2.29118 2.30161 2.34221 2.37119 2.39831 2.40711 2.41654 2.45329 2.45906 2.46562 2.47034 2.48597 2.48905 2.50703 2.51561 2.51774 2.53987 2.54455 2.55626 2.56661 2.57297 2.58547 2.59001 2.62021 2.62526 2.64054 2.65077 2.66614 2.67892 2.68826 2.70501 2.72956 2.73256 2.75810 2.76301 2.76893 2.78661 2.79457 2.80563 2.81235 2.82010 2.82446 2.83863 2.84622 2.86315 2.87369 2.87908 2.88368 2.89933 2.90736 2.91891 2.92729 2.93891 2.95565 2.96411 2.97016 2.97709 3.00588 3.03015 3.07484 3.08311 3.10052 3.12135 3.15763 3.17231 3.20025 3.22071 3.25873 3.27187 3.31372 3.32840 3.34761 3.39642 3.42249 3.46529 3.49149 3.51803 3.52671 3.56324 3.57531 3.60904 3.64751 3.68514 3.73463 3.73867 3.74816 3.75762 3.78374 3.79733 3.79912 3.81571 3.83185 3.83916 3.87010 3.87884 3.90288 3.92907 3.97434 3.99052 4.02461 4.05805 4.09138 4.12944 4.13876 4.15893 4.20589 4.31874 4.60099 4.65990 4.73973 4.82656 4.85400 4.87060 5.00748 5.02374 5.03280 5.04385 5.07213 5.08251 5.09566 5.12458 5.25400 5.28493 5.49178 5.80413 6.32616 6.35363 6.37080 6.38377 6.58487 6.66794 8.13736 9.78719 9.81636 17.31472 17.38978 17.47160 23.48499 23.63058 23.86412 23.87365 23.87902 23.89840 23.91338 23.98011 23.98463 24.05999 24.12612 25.88614 25.89919 26.17342 26.36064 26.67408 26.72293 35.48379 35.52345 35.55207 35.63873 49.84982 49.89007 50.03685 66.75251 66.82965 189.25067 215.78381 215.81691 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 Cl Cl S F F O O O N N N N C C C C C C C C C C C H H H H H H H H H H 0.364707 0.286020 0.599091 -0.116627 -0.117232 -0.463071 -0.332469 -0.274595 0.418329 -0.426924 -0.115278 -0.283978 -1.361344 0.343260 0.459537 -1.247634 -0.093319 0.381072 1.020747 -0.227645 0.398751 -0.880409 -0.738958 0.193630 0.320834 0.211503 0.264233 0.211941 0.200502 0.210663 0.263006 0.268330 0.263327 -0.00000 0.8825 3.2968 4.7344 5.8363 -143.9733 -169.4910 -153.0173 29.0460 8.0758 -4.2461 11.5206 -13.9972 2.4766 29.0460 8.0758 -4.2461 -31.5995 44.3480 14.2207 -75.9862 60.7069 82.6282 0.0231 -19.7679 30.0104 -22.6787 -10222.4455 -2974.0909 -799.3583 374.3786 358.6395 287.8879 -5.4828 29.8214 -1.7238 -2392.9362 -1668.5136 -619.5007 -239.4526 29.0081 24.9910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Electronic spectrum sulfentrazone CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2388.537527 RMSD=8.326e-09 PG=C01 [X(C11H10Cl2F2N4O3S1)] 0 -0.842580354 3.1300700876 -0.3940540594 0 4.2723325666 1.4095896552 -0.4997332037 0 3.3066828688 -2.1567129197 1.353373683 0 -5.7993048592 0.6638253669 -0.4580823736 0 -5.413694788 -1.4133879131 -1.0146896308 0 -2.3032970314 0.6233996886 -2.2311498931 0 1.9961150795 -2.6242630069 1.8176027779 0 4.3665623851 -3.1371373679 1.0893164033 0 -1.5291004809 0.1931500886 -0.0608438523 0 -3.6380115683 -0.0944302627 -0.4192883149 0 -2.0800239697 -0.245391687 1.1419781373 0 3.0579877212 -1.3777603283 -0.1332373582 0 -0.1483424357 0.488385519 -0.1747869882 0 -2.4544497733 0.2923784983 -1.0626293533 0 -3.3427060606 -0.4110673572 0.9060883353 0 2.1432222563 -0.2935607343 -0.2052630189 0 0.7758000589 -0.5469283783 -0.1185316137 0 0.2955125997 1.8032645465 -0.3502884384 0 2.5636650634 1.0329434298 -0.3841514519 0 1.6517354526 2.0762399642 -0.4754848149 0 -4.8913818672 -0.1490800824 -1.0839969702 0 -4.3466024235 -0.8670494069 1.8955433834 0 3.9041708385 -0.9115379633 2.4947936501 0 0.4283075755 -1.5651115289 -0.0115033643 0 3.9552311558 -1.2135875177 -0.5848015922 0 1.9955306924 3.0918936043 -0.6144172712 0 -4.7845342694 0.1499519165 -2.1245033768 0 -5.1231672987 -0.1101640394 2.0281693065 0 -3.8520228293 -1.0456089026 2.8493926331 0 -4.8247339847 -1.7895928598 1.5585628509 0 3.1632942954 -0.1129959973 2.5399825456 0 4.007305584 -1.3983625691 3.4654421258 0 4.8653319692 -0.5504924853 2.1314666807 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H10Cl2F2N4O3S)] 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8426,3.1301,-.3941;4.2723,1.4096,-.4997;3.3067,-2.1567,1.3534;-5.7993,.6638,-.4581;-5.4137,-1.4134,-1.0147;-2.3033,.6234,-2.2311;1.9961,-2.6243,1.8176;4.3666,-3.1371,1.0893;-1.5291,.1931,-.0608;-3.638,-.0944,-.4193;-2.08,-.2454,1.142;3.058,-1.3778,-.1332;-.1483,.4884,-.1748;-2.4545,.2924,-1.0626;-3.3427,-.4111,.9061;2.1432,-.2936,-.2053;.7758,-.5469,-.1185;.2955,1.8033,-.3503;2.5637,1.0329,-.3842;1.6517,2.0762,-.4755;-4.8914,-.1491,-1.084;-4.3466,-.867,1.8955;3.9042,-.9115,2.4948;.4283,-1.5651,-.0115;3.9552,-1.2136,-.5848;1.9955,3.0919,-.6144;-4.7845,.15,-2.1245;-5.1232,-.1102,2.0282;-3.852,-1.0456,2.8494;-4.8247,-1.7896,1.5586;3.1633,-.113,2.54;4.0073,-1.3984,3.4654;4.8653,-.5505,2.1315; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/wa #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 sulfentrazone CONF15 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 35 35 32 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 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 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 1149 A 1011 A 1011 1492 1149 98 98 2493.0849005028 33 33 33 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 -0.0421550196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.397551 0.000000 6.944060 4.133400 0.000000 5.536748 10.099296 9.703392 0.000000 6.474819 10.102154 9.066711 2.184793 0.000000 3.433950 6.845057 7.214548 3.920137 3.911886 0.000000 6.786897 5.179110 1.466867 8.761212 8.024549 6.739782 0.000000 8.283323 4.817332 1.467754 10.962966 10.151433 8.345907 2.532284 0.000000 3.034442 5.943818 5.559377 4.314392 4.310552 2.344083 4.888100 6.868226 0.000000 4.267608 8.052459 7.458158 2.290774 2.290677 2.362115 6.568647 8.695238 2.158400 0.000000 3.909527 6.766581 5.719654 4.149689 4.138695 3.490364 4.767642 7.065652 1.393778 2.210807 0.000000 5.966824 3.062397 1.696652 9.095341 8.517490 6.095019 2.546982 2.510461 4.849163 6.823868 5.413649 0.000000 2.740172 4.527314 4.611835 5.660778 5.660929 2.981725 4.272809 5.926782 1.416559 3.546441 2.450243 3.710092 0.000000 3.331307 6.842121 6.710124 3.419284 3.416002 1.223872 6.050625 7.932128 1.367367 1.401545 2.299932 5.834389 2.478874 0.000000 4.525556 7.954869 6.889246 3.008527 2.997170 3.463056 5.850821 8.179111 2.142242 1.394305 1.295167 6.556186 3.490167 2.271494 0.000000 4.546637 2.742361 2.693385 8.004014 7.682199 4.971576 3.089628 3.834724 3.707249 5.788620 4.433192 1.420378 2.421495 4.713490 5.598600 0.000000 4.026833 4.024800 3.341149 6.694268 6.313770 3.913268 3.090810 4.589298 2.421489 4.447127 3.136166 2.428761 1.388913 3.468468 4.246221 1.393399 0.000000 1.748595 3.999051 5.258425 6.201350 6.586602 3.418118 5.214864 6.561515 2.450604 4.367908 3.473762 4.218685 1.398826 3.217530 4.440539 2.798525 2.409937 0.000000 4.000068 1.753501 3.707422 8.371438 8.367818 5.221729 4.306390 4.776099 4.190526 6.303412 5.052431 2.473622 2.774051 5.117641 6.215714 1.402992 2.400627 2.395633 0.000000 2.709022 2.704171 4.899129 7.583747 7.898642 4.564580 5.241333 6.082614 3.719633 5.718076 4.683181 3.744970 2.419087 4.515269 5.748033 2.435269 2.788493 1.389075 1.388677 0.000000 5.255629 9.313672 8.785194 1.370003 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9.860424 8.142286 3.322034 2.666465 5.151903 6.876609 9.301398 4.173122 2.862478 3.176717 8.072738 5.482912 4.101646 2.126608 7.341771 5.976859 6.539821 8.144280 7.811957 3.111084 1.092361 8.822771 5.487253 9.056135 8.664108 4.162743 1.769201 1.779303 0.000000 5.930690 3.576046 2.367568 9.482617 9.375044 7.293120 2.861923 3.563386 5.373694 7.417236 5.428106 2.959193 4.324184 6.685970 6.714648 2.934199 3.599462 4.499988 3.197388 4.021269 8.832459 7.575120 1.090234 4.012340 3.406280 4.645990 9.219249 8.302253 7.083797 8.220873 0.000000 7.676184 4.865948 2.350915 10.761797 10.432021 8.738558 2.874560 2.966206 6.754213 8.674229 6.616903 3.721844 5.837850 8.069468 7.845235 4.262566 4.900249 6.211894 4.776475 5.757819 10.071978 8.516728 1.090777 4.992613 4.054791 6.391783 10.532864 9.332242 7.891324 9.044013 1.794714 0.000000 7.246037 3.334184 2.369548 11.041504 10.784307 8.473470 3.554074 2.832945 6.800588 8.889387 7.022118 3.013262 5.615604 8.030684 8.300173 3.596693 4.667631 5.708111 3.759425 4.901339 10.280749 9.220391 1.089124 5.030801 2.940424 5.389120 10.569949 9.998734 8.760869 9.785753 1.804223 1.798495 0.000000 C11H10Cl2F2N4O3S 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 0 377.11050639999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;9;10;11;12;6;7;8;3;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1965,2.9222,.9393;4.0158,2.2186,-.2733;3.7071,-1.8965,-.0374;-5.8146,-.0447,.2136;-5.2809,-1.6247,-1.1978;-2.606,1.1905,-1.6696;2.5305,-2.7117,.2832;4.8234,-2.5044,-.7715;-1.5042,.0378,.0485;-3.5975,-.4042,-.2367;-1.8365,-.9343,.9904;3.1764,-.6275,-1.0306;-.1923,.5659,-.0342;-2.5611,.3917,-.7435;-3.0934,-1.1844,.8032;2.1464,.2337,-.567;.8394,-.2435,-.4921;.0763,1.8893,.3305;2.3902,1.5654,-.1986;1.3649,2.3981,.23;-4.9152,-.3778,-.7646;-3.8987,-2.1558,1.5796;4.3119,-1.1499,1.4749;.6238,-1.2571,-.8003;3.9811,-.1549,-1.4369;1.5729,3.4219,.5086;-4.9829,.333,-1.5854;-4.7289,-1.6509,2.0788;-3.2636,-2.6288,2.3274;-4.3132,-2.9224,.921;3.5004,-.5662,1.9101;4.5977,-1.9682,2.1371;5.1698,-.5264,1.2268; 0.3534148 0.1082428 0.0905383 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= 1011 RedAO= T EigKep= 1.02D-06 NBF= 1011 NBsUse= 1007 1.00D-06 EigRej= 9.90D-07 NBFU= 1007 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= 1111 1111 1111 1111 1111 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2388.54047252097 -2388.66800929005 -0.127536769089 -2388.66509764049 0.002911649560 -2388.67092899516 -0.005831354663 -2388.67104104127 -0.000112046109 -2388.67105470879 -0.000013667527 -2388.67105634998 -0.000001641190 -2388.67105659232 -0.000000242340 -2388.67105661231 -0.000000019990 -2388.67105661477 -0.000000002454 -2388.67105661467 0.000000000103 -2388.67105661463 0.000000000040 -2388.67105661492 -0.000000000291 -2388.67105661 13 2.381366291950e+03 -1.062612288249e+04 3.363031405211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321961075 LenY= 11320639725 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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1.04024 1.04130 1.04443 1.05362 1.06206 1.06517 1.06822 1.06995 1.07928 1.08166 1.08776 1.09326 1.09746 1.10402 1.11337 1.11442 1.11709 1.12634 1.13144 1.13320 1.13620 1.14054 1.14232 1.14713 1.15380 1.15658 1.15981 1.16632 1.17303 1.17373 1.18194 1.18404 1.18661 1.19391 1.19683 1.20484 1.20897 1.21408 1.22080 1.22408 1.23078 1.23438 1.23729 1.24906 1.25406 1.25461 1.25856 1.26783 1.27492 1.28036 1.28349 1.28771 1.29730 1.30061 1.30553 1.31044 1.31481 1.31814 1.32338 1.32377 1.33098 1.33515 1.33703 1.34284 1.34648 1.35453 1.35752 1.36579 1.37067 1.37251 1.38010 1.38869 1.38997 1.39641 1.40306 1.40887 1.41293 1.41820 1.42390 1.42500 1.42564 1.43822 1.44198 1.44896 1.45572 1.46030 1.46739 1.47129 1.47865 1.48319 1.49294 1.49585 1.50029 1.50742 1.51038 1.51967 1.53674 1.54194 1.54905 1.55632 1.56379 1.56983 1.57694 1.58311 1.59569 1.60143 1.60600 1.61464 1.62037 1.62418 1.63849 1.64570 1.65062 1.66432 1.67619 1.67800 1.68434 1.69592 1.70104 1.71371 1.71523 1.72035 1.74819 1.75053 1.76112 1.77177 1.78527 1.79662 1.80170 1.80735 1.82018 1.82678 1.84076 1.84782 1.85207 1.85763 1.87218 1.88886 1.90949 1.91570 1.92202 1.92435 1.93954 1.95048 1.95442 1.96273 1.97796 1.98223 1.99007 2.00101 2.01065 2.01477 2.02102 2.02752 2.03768 2.04752 2.05369 2.06207 2.07221 2.08013 2.08813 2.10201 2.10659 2.11543 2.11829 2.12125 2.12957 2.13702 2.15812 2.16439 2.16963 2.17349 2.17734 2.18296 2.19193 2.19773 2.20804 2.21023 2.21661 2.22157 2.23903 2.24450 2.25673 2.26949 2.27363 2.28335 2.28639 2.29625 2.29826 2.31823 2.33256 2.33674 2.34492 2.35715 2.35947 2.37253 2.37850 2.38864 2.40698 2.41258 2.41695 2.42607 2.44141 2.45382 2.46170 2.47132 2.48718 2.49534 2.50359 2.53917 2.54661 2.55101 2.58778 2.59760 2.60886 2.61806 2.62284 2.63209 2.64550 2.66126 2.67651 2.67994 2.70184 2.71410 2.72447 2.74414 2.75869 2.77034 2.77976 2.78348 2.80008 2.80983 2.82355 2.82906 2.83916 2.85071 2.85610 2.85925 2.87087 2.87356 2.87984 2.88748 2.90350 2.90557 2.92025 2.92147 2.93224 2.94683 2.95410 2.96459 2.96897 2.98471 2.98700 2.99690 3.00477 3.01817 3.02565 3.04190 3.04733 3.05591 3.06386 3.09629 3.10202 3.10844 3.12552 3.12884 3.14239 3.16079 3.16931 3.17986 3.18630 3.19664 3.19872 3.20140 3.21236 3.22711 3.23557 3.24524 3.25237 3.25720 3.27360 3.28001 3.28241 3.30376 3.30776 3.32907 3.34258 3.34906 3.35640 3.36718 3.37439 3.38346 3.38860 3.40102 3.40984 3.41929 3.43753 3.44959 3.46787 3.47259 3.47907 3.49123 3.49439 3.49948 3.51508 3.52112 3.53117 3.53548 3.54921 3.55535 3.56804 3.56978 3.58701 3.59027 3.60160 3.60580 3.62085 3.62440 3.63422 3.64317 3.65059 3.65722 3.66687 3.67112 3.68392 3.70344 3.72384 3.72693 3.74111 3.75962 3.76927 3.77144 3.77839 3.78338 3.78931 3.79817 3.81484 3.81894 3.82259 3.85617 3.86028 3.88869 3.90473 3.91648 3.93435 3.95019 3.96823 3.98772 3.99596 4.01863 4.03070 4.05645 4.07078 4.07965 4.09299 4.11301 4.13560 4.14495 4.16342 4.16442 4.19313 4.19697 4.21725 4.23152 4.24198 4.25906 4.26573 4.27968 4.28367 4.30039 4.30418 4.30850 4.31170 4.33057 4.33744 4.34341 4.34931 4.35189 4.37269 4.37965 4.38830 4.40232 4.40924 4.42083 4.44301 4.45221 4.46575 4.47098 4.47924 4.49578 4.51566 4.53404 4.53506 4.55317 4.55652 4.56285 4.57699 4.60066 4.61026 4.62932 4.63386 4.66246 4.67501 4.68404 4.69321 4.69979 4.70714 4.71625 4.71663 4.73863 4.75576 4.77350 4.78527 4.80251 4.82184 4.84933 4.86188 4.86675 4.88048 4.90987 4.93290 4.94440 4.96182 4.98885 5.02037 5.02974 5.03817 5.04164 5.04372 5.05404 5.06473 5.07239 5.09562 5.11666 5.13028 5.13321 5.14027 5.14776 5.15467 5.17027 5.18663 5.19777 5.20743 5.20879 5.22136 5.24736 5.25661 5.26167 5.27638 5.28371 5.28982 5.30355 5.30796 5.31573 5.34036 5.34972 5.35587 5.36240 5.40638 5.41486 5.41798 5.45819 5.52095 5.53346 5.56789 5.62048 5.62278 5.65927 5.66619 5.67728 5.69717 5.70483 5.71231 5.71967 5.77259 5.78437 5.80539 5.82584 5.84356 5.86581 5.90707 5.91797 5.96811 6.00525 6.04273 6.07021 6.10669 6.14488 6.26757 6.28868 6.34825 6.35819 6.42945 6.44542 6.47999 6.51814 6.52230 6.55076 6.59386 6.60123 6.60457 6.62432 6.62592 6.62715 6.63821 6.73266 6.73772 6.73963 6.82887 6.87884 6.89831 6.92875 6.96695 7.04800 7.10409 7.11920 7.14266 7.15834 7.16720 7.18428 7.19671 7.22101 7.23394 7.29281 7.29537 7.30310 7.32316 7.33344 7.33780 7.35797 7.38220 7.41681 7.42396 7.43984 7.44887 7.47302 7.48770 7.49415 7.51870 7.60027 7.60605 7.63419 7.64116 7.65830 7.69602 7.70169 7.82131 7.83549 7.83942 7.84792 7.86674 7.87461 7.90512 7.91493 7.94059 7.94883 7.97233 7.98542 8.05805 8.08754 8.14524 8.20479 8.25566 8.27358 8.32893 8.35324 8.39463 8.44676 8.45240 8.57853 8.70019 8.95928 9.13990 9.34325 10.05702 10.08890 10.19038 10.32204 10.44743 10.45794 10.48838 10.52787 10.60006 10.62330 10.67160 10.68894 10.77118 10.79630 10.94204 11.03990 11.08876 11.12974 11.28693 11.39120 11.51275 12.22847 14.32344 14.32911 14.35091 14.39056 14.39331 14.43390 14.44617 14.45978 14.47323 14.49670 14.62619 14.67444 14.74975 14.86324 15.08558 17.81212 17.89485 18.09033 19.28686 19.31230 19.31899 19.33895 19.37212 19.39283 19.43355 19.46074 19.68713 19.79924 23.99354 24.16798 24.41548 24.45311 24.92200 24.94798 25.11451 25.22077 25.31563 25.40661 25.75850 26.12751 26.22509 26.90901 27.30507 28.35551 28.51388 35.92874 36.10288 36.23144 36.28427 50.03178 50.14891 50.46264 66.99800 67.01676 190.16625 216.06636 216.10437 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 Cl Cl S F F O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.491165 -0.509361 0.698676 -0.437896 -0.441951 -0.886034 -0.585203 -0.566833 -0.222796 -1.033902 -0.840410 -0.635188 -0.002422 1.320286 1.080587 -0.601473 -0.360137 0.824684 1.785761 -0.375906 1.177880 -0.572652 -0.381130 0.178382 0.254097 0.174902 0.215911 0.198495 0.175612 0.196870 0.237197 0.206030 0.219089 -0.00000 0.8117 3.0062 4.5867 5.5438 -142.5427 -168.0003 -152.0673 28.6820 7.1059 -3.8353 11.6608 -13.7969 2.1361 28.6820 7.1059 -3.8353 -33.2581 39.8301 13.0824 -73.4214 54.9688 79.6646 1.4161 -20.2261 28.4494 -21.7140 -10105.1646 -2952.6745 -796.4529 358.0767 333.4103 277.0014 -3.7072 26.8494 0.4992 -2366.6507 -1658.1784 -616.0631 -224.4984 26.5414 23.4360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Single Point sulfentrazoneCONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2388.6710566 RMSD=3.398e-09 Dipole=0.3624428,1.792523,1.1885741 Quadrupole=14.013285,-14.7931804,0.7798954,18.3331155,-2.2861861,5.7429583 PG=C01 [X(C11H10Cl2F2N4O3S1)] 0 -0.842580354 3.1300700876 -0.3940540594 0 4.2723325666 1.4095896552 -0.4997332037 0 3.3066828688 -2.1567129197 1.353373683 0 -5.7993048592 0.6638253669 -0.4580823736 0 -5.413694788 -1.4133879131 -1.0146896308 0 -2.3032970314 0.6233996886 -2.2311498931 0 1.9961150795 -2.6242630069 1.8176027779 0 4.3665623851 -3.1371373679 1.0893164033 0 -1.5291004809 0.1931500886 -0.0608438523 0 -3.6380115683 -0.0944302627 -0.4192883149 0 -2.0800239697 -0.245391687 1.1419781373 0 3.0579877212 -1.3777603283 -0.1332373582 0 -0.1483424357 0.488385519 -0.1747869882 0 -2.4544497733 0.2923784983 -1.0626293533 0 -3.3427060606 -0.4110673572 0.9060883353 0 2.1432222563 -0.2935607343 -0.2052630189 0 0.7758000589 -0.5469283783 -0.1185316137 0 0.2955125997 1.8032645465 -0.3502884384 0 2.5636650634 1.0329434298 -0.3841514519 0 1.6517354526 2.0762399642 -0.4754848149 0 -4.8913818672 -0.1490800824 -1.0839969702 0 -4.3466024235 -0.8670494069 1.8955433834 0 3.9041708385 -0.9115379633 2.4947936501 0 0.4283075755 -1.5651115289 -0.0115033643 0 3.9552311558 -1.2135875177 -0.5848015922 0 1.9955306924 3.0918936043 -0.6144172712 0 -4.7845342694 0.1499519165 -2.1245033768 0 -5.1231672987 -0.1101640394 2.0281693065 0 -3.8520228293 -1.0456089026 2.8493926331 0 -4.8247339847 -1.7895928598 1.5585628509 0 3.1632942954 -0.1129959973 2.5399825456 0 4.007305584 -1.3983625691 3.4654421258 0 4.8653319692 -0.5504924853 2.1314666807