Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization triasulfuron CONF5 octanol EM64L-G16RevC.01 29-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 104 104 684 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H16ClN5O5S)] C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 385.6982999999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4725,2.2075,1.33;-1.891,-.266,-1.5456;-1.4951,1.603,.6685;-2.4651,-1.3036,-2.3782;-1.5294,1.0075,-2.1383;-1.3224,-2.6922,.0588;3.4987,1.0219,-1.4932;-.4613,-.8201,-.8939;.8902,-2.3133,.2741;3.1191,-2.2157,.7482;2.1487,-.5994,-.6524;4.4378,-.4825,-.144;-2.9507,-.028,-.161;-2.6437,.9373,.8095;-4.1123,-.7838,-.0811;-3.5394,1.1277,1.8584;-4.995,-.5829,.9652;-4.7004,.3729,1.9257;-1.2071,2.6721,1.5548;-.372,-1.9839,-.1858;.0766,3.3182,1.1233;2.091,-1.6808,.1111;4.2736,-1.573,.5913;3.3438,-.0452,-.75;5.4627,-2.1437,1.2784;2.3782,1.5177,-2.2304;-4.3317,-1.5267,-.8351;-3.3444,1.86,2.6294;.3896,-.2641,-1.0456;-5.9016,-1.1685,1.0273;-5.3826,.5392,2.749;-1.9974,3.4299,1.5105;-1.1304,2.3168,2.5862;.9172,-3.1528,.841;.2607,4.1934,1.7413;.0458,3.6253,.0799;5.7844,-3.0503,.7611;6.2922,-1.4414,1.285;5.2172,-2.4299,2.3004;2.7499,2.3782,-2.7806;2.0053,.7743,-2.9353;1.572,1.8356,-1.5704; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3324226/Gau-32227.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3324226/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 triasulfuron CONF5 octanol 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 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.7959 1.449 1.4505 1.666 1.7597 1.335 1.4182 1.2103 1.3096 1.43 1.3652 1.0278 1.3831 1.3669 1.0133 1.3225 1.3307 1.3251 1.321 1.3254 1.3249 1.4028 1.3881 1.3924 1.3835 1.081 1.3864 1.081 1.3868 1.081 1.0821 1.5005 1.0957 1.0936 1.0871 1.0881 1.4872 1.0922 1.0869 1.0893 1.0869 1.0902 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 119.5183 109.0629 108.0773 103.763 110.669 104.7142 118.9871 118.8452 122.8587 118.2194 118.9165 130.6761 114.0596 115.25 114.9831 115.109 115.0229 120.366 118.3988 121.199 117.2845 124.3849 118.3256 119.8905 120.2557 119.8534 120.0492 120.9243 119.0264 119.2315 119.992 120.7765 121.3025 118.7645 119.9329 108.5791 110.4643 111.0187 107.9177 110.5553 108.2607 123.5279 120.6611 115.8004 111.4466 107.5072 107.8706 109.1533 111.9087 108.8237 116.0002 118.983 125.0168 124.7715 116.9927 118.2276 119.3915 115.5207 125.0877 109.5792 111.4074 110.7361 108.3297 107.0197 109.6396 105.5191 111.4022 111.6373 109.2375 109.1956 109.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 -54.2645 124.8764 177.3215 -3.5375 61.2146 -119.6445 -179.2354 -1.3988 -46.6197 131.2169 64.6012 -117.5623 174.1284 -6.6973 -175.6138 -57.4585 62.6524 -3.0053 177.0588 -178.6436 -60.2118 62.8502 -1.989 179.1872 178.8758 0.0519 179.2535 -1.8863 -2.2166 176.6437 176.2613 -3.6424 -2.2546 177.8417 -179.0649 0.8322 -0.51 -179.4482 179.5966 -0.2977 179.4223 -0.6485 -0.3008 178.6255 -179.1441 0.9242 -3.3525 177.4216 178.8724 -0.3535 -177.3439 2.4497 0.4739 -179.7326 -179.1579 0.8085 0.0085 179.9749 -0.2412 179.8132 179.9644 0.0188 0.2186 -179.8991 -179.7485 0.1338 -0.102 -179.9829 179.8432 -0.0378 -66.4174 174.9896 54.4698 173.8252 55.2322 -65.2876 55.5993 -62.9937 176.4865 73.2742 -166.8607 -44.5549 -105.7359 14.1291 136.4349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 684 A 1095 710 2912.8753689841 42 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= 684 RedAO= T EigKep= 2.18D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 7.54D-07 NBFU= 682 Berny optimization. local minimum Step number 25 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00257 0.00446 0.00586 0.01208 0.01495 0.01683 0.01702 0.01903 0.02010 0.02132 0.02231 0.02239 0.02253 0.02271 0.02283 0.02290 0.02293 0.02572 0.02673 0.02765 0.02806 0.03024 0.03197 0.03702 0.03758 0.05198 0.05519 0.05601 0.06123 0.06195 0.06452 0.07339 0.07641 0.09508 0.10303 0.10775 0.10974 0.11505 0.11593 0.13831 0.14725 0.15298 0.15752 0.15973 0.15997 0.15998 0.16002 0.16003 0.16011 0.16054 0.16062 0.16074 0.16522 0.16601 0.17105 0.20074 0.21994 0.22436 0.22503 0.22930 0.23351 0.23674 0.23972 0.24674 0.24802 0.24947 0.25012 0.25065 0.25100 0.25287 0.25646 0.25850 0.28317 0.29598 0.30166 0.32577 0.33869 0.34185 0.34423 0.34575 0.34645 0.34851 0.34919 0.35161 0.35170 0.35201 0.35226 0.35616 0.35751 0.35876 0.35897 0.36151 0.39473 0.41783 0.42297 0.42766 0.43362 0.43921 0.45420 0.46494 0.46927 0.47765 0.48086 0.48378 0.50984 0.52855 0.55317 0.55631 0.58984 0.59450 0.60618 0.61149 0.62771 0.67268 0.93845 0.95801 0.99499 1.01569 1.52040 -1.69140560e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.45547 2.76128 2.76842 3.18847 3.36901 2.55600 2.71756 2.30586 2.50270 2.73973 2.59728 1.94625 2.63468 2.60615 1.91671 2.51944 2.53844 2.52405 2.51399 2.52714 2.52483 2.66445 2.63375 2.64245 2.62618 2.04478 2.63233 2.04267 2.63284 2.04634 2.04897 2.84310 2.07132 2.06547 2.05681 2.05693 2.82315 2.07020 2.05851 2.06385 2.05550 2.06159 2.05980 2.07307 1.90624 1.88883 1.79651 1.94424 1.83939 2.07303 2.06565 2.17046 2.04495 2.06185 2.28613 1.98168 2.01473 2.00595 2.00587 2.00545 2.10623 2.05690 2.11982 2.05092 2.17123 2.06096 2.08979 2.08520 2.10819 2.09730 2.10100 2.08487 2.08180 2.09361 2.10778 2.11656 2.07335 2.09326 1.89226 1.90814 1.92808 1.88703 1.93945 1.90819 2.16630 2.10154 2.01531 1.95859 1.85345 1.86286 1.91557 1.94850 1.92197 2.02566 2.07278 2.18471 2.17660 2.04397 2.06250 2.08142 2.01404 2.18772 1.90350 1.93758 1.92593 1.89863 1.87367 1.92309 1.82856 1.92669 1.92965 1.92560 1.92511 1.92623 -1.02414 2.23668 3.04079 0.01843 1.00161 -2.02074 3.11301 -0.05162 -0.86065 2.25791 1.07537 -2.08926 2.96338 -0.19118 -3.03803 -0.98455 1.11607 -0.00659 3.13717 3.12916 -1.08110 1.05533 0.04614 -3.08656 3.06743 -0.06527 -3.11230 0.02076 -0.01187 3.12118 3.07959 -0.05360 -0.02021 3.12979 -3.12659 0.00599 0.00396 -3.12186 3.12013 -0.01223 -3.12967 0.00952 -0.00628 3.11938 3.13832 -0.00096 -0.05388 3.09984 3.11159 -0.01787 -3.10313 0.04113 0.01523 -3.12369 -3.11985 0.01518 0.00871 -3.13944 -0.00316 3.14021 3.13573 -0.00409 0.00293 3.13924 -3.13216 0.00414 -0.00584 3.14109 3.13396 -0.00229 -1.26546 2.96125 0.82510 2.95081 0.89433 -1.24181 0.85666 -1.19982 2.94722 1.28051 -2.91094 -0.77361 -1.84638 0.24536 2.38269 -0.00001 0.00002 0.00001 0.00000 0.00000 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 -0.00001 -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 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0.00010 -0.00012 -0.00011 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00006 0.00003 -0.00002 0.00003 -0.00005 -0.00001 -0.00008 -0.00004 -0.00009 -0.00005 0.00003 0.00000 0.00004 0.00002 0.00008 0.00006 0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 -0.00068 -0.00061 -0.00065 -0.00073 -0.00066 -0.00070 3.45545 2.76127 2.76841 3.18846 3.36901 2.55600 2.71755 2.30585 2.50268 2.73971 2.59729 1.94626 2.63468 2.60615 1.91671 2.51943 2.53846 2.52406 2.51399 2.52713 2.52485 2.66445 2.63375 2.64244 2.62619 2.04478 2.63233 2.04267 2.63284 2.04634 2.04897 2.84310 2.07132 2.06547 2.05681 2.05693 2.82315 2.07020 2.05850 2.06386 2.05550 2.06159 2.05979 2.07309 1.90624 1.88882 1.79651 1.94423 1.83939 2.07301 2.06566 2.17046 2.04496 2.06183 2.28614 1.98167 2.01473 2.00594 2.00587 2.00545 2.10622 2.05691 2.11981 2.05092 2.17122 2.06097 2.08980 2.08520 2.10818 2.09730 2.10098 2.08488 2.08180 2.09360 2.10779 2.11656 2.07335 2.09326 1.89227 1.90814 1.92808 1.88701 1.93944 1.90820 2.16631 2.10154 2.01530 1.95858 1.85346 1.86286 1.91556 1.94851 1.92198 2.02566 2.07278 2.18472 2.17661 2.04395 2.06252 2.08143 2.01403 2.18772 1.90352 1.93758 1.92590 1.89867 1.87365 1.92307 1.82857 1.92668 1.92967 1.92559 1.92511 1.92622 -1.02428 2.23672 3.04063 0.01844 1.00146 -2.02072 3.11292 -0.05170 -0.86073 2.25784 1.07528 -2.08933 2.96301 -0.19160 -3.03764 -0.98417 1.11646 -0.00649 3.13731 3.12869 -1.08158 1.05483 0.04624 -3.08645 3.06736 -0.06533 -3.11232 0.02073 -0.01169 3.12136 3.07968 -0.05350 -0.02033 3.12968 -3.12660 0.00597 0.00399 -3.12188 3.12012 -0.01223 -3.12961 0.00955 -0.00630 3.11942 3.13827 -0.00097 -0.05396 3.09980 3.11150 -0.01792 -3.10311 0.04113 0.01527 -3.12367 -3.11977 0.01525 0.00873 -3.13943 -0.00317 3.14020 3.13575 -0.00407 0.00294 3.13923 -3.13214 0.00415 -0.00586 3.14109 3.13394 -0.00229 -1.26541 2.96131 0.82516 2.95086 0.89439 -1.24176 0.85671 -1.19976 2.94728 1.27983 -2.91155 -0.77426 -1.84711 0.24470 2.38199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001223 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.457034e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.8286 1.4612 1.465 1.6873 1.7828 1.3526 1.4381 1.2202 1.3244 1.4498 1.3744 1.0299 1.3942 1.3791 1.0143 1.3332 1.3433 1.3357 1.3303 1.3373 1.3361 1.41 1.3937 1.3983 1.3897 1.0821 1.393 1.0809 1.3932 1.0829 1.0843 1.5045 1.0961 1.093 1.0884 1.0885 1.4939 1.0955 1.0893 1.0921 1.0877 1.0909 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 118.7784 109.2197 108.2219 102.9324 111.3966 105.3891 118.7757 118.3529 124.3579 117.1672 118.1355 130.9854 113.542 115.4354 114.9323 114.9282 114.9039 120.678 117.8517 121.4568 117.509 124.4025 118.0846 119.7364 119.4732 120.7902 120.1663 120.3784 119.4542 119.2782 119.9548 120.767 121.2702 118.7943 119.9348 108.4184 109.3281 110.471 108.1187 111.1225 109.331 124.1201 120.4093 115.4686 112.2188 106.195 106.7342 109.7543 111.641 110.1208 116.0619 118.7616 125.1745 124.7101 117.1111 118.1728 119.2568 115.3959 125.3472 109.0628 111.015 110.3479 108.7835 107.3532 110.1849 104.7685 110.3912 110.561 110.3286 110.3005 110.3647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 -58.679 128.1526 174.2243 1.0559 57.3882 -115.7801 178.3622 -2.9578 -49.3115 129.3684 61.614 -119.7061 169.7893 -10.9536 -174.0662 -56.4104 63.9461 -0.3775 179.7467 179.2879 -61.9427 60.4657 2.6436 -176.8468 175.7509 -3.7395 -178.3215 1.1894 -0.6802 178.8306 176.4478 -3.0708 -1.1577 179.3237 -179.1405 0.3432 0.2269 -178.8695 178.7704 -0.7006 -179.3169 0.5455 -0.3601 178.7275 179.8123 -0.0549 -3.087 177.6077 178.2812 -1.0241 -177.7963 2.3565 0.8728 -178.9744 -178.7542 0.87 0.499 -179.8768 -0.1811 179.9205 179.664 -0.2344 0.168 179.8652 -179.4597 0.2375 -0.3349 179.9714 179.5627 -0.1311 -72.5057 169.6669 47.2748 169.0689 51.2416 -71.1506 49.0828 -68.7446 168.8633 73.3678 -166.7843 -44.3244 -105.7896 14.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516730541 PCM SMD-Coulomb. 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0.000000 6.592876 8.535107 8.484824 9.125477 8.843658 7.196970 5.220483 6.862095 5.002255 2.804259 4.627393 3.048288 9.329233 9.265412 10.297898 10.221515 11.155280 11.112020 8.891322 6.357959 8.301413 4.008388 2.121571 4.174279 1.095504 6.492777 10.508486 10.410959 6.346569 11.976419 11.911821 9.965223 8.808092 4.909420 8.944343 8.419815 0.000000 5.774873 8.789761 8.221725 9.617340 8.875900 7.862199 4.671443 7.171744 5.600243 3.326369 4.676290 2.535386 9.487694 9.188044 10.599976 10.102349 11.389247 11.152780 8.358157 6.893588 7.551779 4.391336 2.141420 3.861105 1.089314 6.076507 10.959631 10.130294 6.488031 12.299853 11.914234 9.402572 8.266926 5.698941 8.021279 7.720261 1.776298 0.000000 5.762469 8.429927 7.845420 9.196914 8.792085 6.958709 5.440070 6.766342 4.812083 2.627915 4.663512 3.235057 8.905159 8.622084 9.876268 9.401609 10.552640 10.326727 8.059466 6.179004 7.548869 3.910670 2.135261 4.321819 1.092144 6.683476 10.242071 9.450339 6.298450 11.390244 11.021361 9.147557 7.792207 4.632285 8.094706 7.883438 1.762559 1.788963 0.000000 4.345390 5.452728 5.328158 6.445321 4.437493 7.137060 2.022143 4.917530 5.926478 5.841245 3.722923 4.270116 6.622166 6.476505 7.945923 7.734248 8.990090 8.884698 5.614903 5.986153 4.527684 5.052224 5.451106 3.235277 6.700271 1.087724 8.265510 7.945510 3.954082 10.000306 9.837996 6.137515 6.415430 6.892040 5.105520 3.681646 7.215226 6.642701 7.448114 0.000000 4.596591 4.217317 4.903546 5.002632 3.489420 5.707451 2.096253 3.545720 4.620893 4.921037 2.673196 3.946102 5.652465 5.830249 6.877458 7.195408 8.058729 8.183242 5.619622 4.584307 4.912161 3.941891 4.854297 2.707197 6.241868 1.090946 7.034574 7.618863 2.651816 9.004346 9.209947 6.255639 6.372621 5.597645 5.764038 4.158478 6.591419 6.458369 6.976216 1.788238 0.000000 3.007610 4.046645 3.602229 5.242559 3.226992 5.624614 2.097625 3.434300 4.577453 4.901855 2.650039 3.944450 5.003042 4.766167 6.365652 6.022690 7.343995 7.185221 4.015492 4.505998 3.145610 3.914090 4.846426 2.699358 6.246336 1.089999 6.791180 6.255554 2.494721 8.376432 8.133946 4.666471 4.782681 5.559419 3.974463 2.421133 6.860846 6.404427 6.794141 1.787156 1.790498 0.000000 C14H16ClN5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4002,2.6555,-.6409;1.8876,-1.0408,1.3575;1.562,1.5074,-.1211;2.4011,-2.3495,1.7561;1.5907,-.053,2.3978;1.0792,-2.6475,-1.0881;-3.3145,.8362,1.8586;.3988,-1.2389,.5888;-1.0897,-1.9765,-1.0608;-3.3002,-1.4451,-1.416;-2.1585,-.5664,.4649;-4.4256,.0078,.0878;2.976,-.3699,.115;2.7041,.8786,-.4811;4.1109,-1.1052,-.2222;3.6205,1.3769,-1.4124;5.01,-.5974,-1.1523;4.7583,.6419,-1.7371;1.3621,2.8702,-.5344;.204,-1.9963,-.5414;.1016,3.3818,.1081;-2.2204,-1.3043,-.6468;-4.383,-.7665,-1.0017;-3.2842,.0689,.7796;-5.6285,-.9103,-1.814;-2.1114,.9444,2.6605;4.2795,-2.0675,.243;3.4498,2.3312,-1.8905;-.3885,-.6725,.9355;5.8936,-1.1651,-1.416;5.4529,1.0484,-2.4637;2.1986,3.4832,-.1796;1.303,2.9345,-1.6239;-1.1961,-2.5296,-1.9044;.0242,4.4575,-.0387;.0678,3.1455,1.1701;-6.058,-1.9026,-1.6379;-6.3641,-.1558,-1.5382;-5.3976,-.8398,-2.8791;-2.3757,1.6254,3.4664;-1.8345,-.0307,3.0637;-1.2935,1.3568,2.0698; 0.2899213 0.1289334 0.1150801 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= 701 701 701 701 701 MxSgAt= 42 MxSgA2= 42. 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= 684 RedAO= T EigKep= 2.55D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 8.62D-07 NBFU= 682 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= 701 701 701 701 701 MxSgAt= 42 MxSgA2= 42. 1 4.03234231e-01 2.65616849e+00 -1.95619656e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009683830 -0.005193883 0.001057122 -0.004080058 -0.001329857 0.006408302 0.008154305 0.001625764 -0.004705059 -0.005328902 -0.009202311 -0.010751510 0.005125323 0.012945781 -0.009065180 -0.012497794 -0.011278397 0.004586665 0.007527165 0.009123012 -0.004624983 0.005990795 0.004096362 -0.001913202 -0.000983517 -0.005310704 0.003327590 -0.001018189 -0.009748739 0.006829205 -0.008489178 0.004614941 -0.005872395 0.011152509 0.005600353 -0.001113030 -0.004173669 -0.000311902 0.000550661 -0.005175248 -0.003265606 0.002023940 -0.003097307 -0.003683583 -0.002939470 -0.000585635 0.003498815 0.004581311 -0.003641208 -0.002335973 0.000560765 -0.003228123 0.000639536 0.003657819 0.000373787 0.007528397 0.006614506 0.005836832 0.002962375 -0.000721873 -0.005356739 0.006816664 -0.001223235 -0.001487210 -0.000950180 0.000010191 0.008038383 -0.003877258 0.004576590 -0.001087426 -0.002240984 0.001703262 0.004179033 -0.000852081 0.002458672 -0.008301698 0.006035644 -0.006735081 0.001564067 -0.000243179 -0.001166078 0.000794148 0.000190002 -0.000487561 0.000916815 0.000264242 -0.000070161 -0.001088690 -0.000783861 0.000112603 -0.001001308 0.000234345 0.001241154 -0.001116400 -0.000013351 -0.001248324 0.000253955 -0.001610721 0.000160618 -0.000743557 -0.000714664 0.000406111 0.000971343 0.000832742 0.001386971 0.000029585 -0.001594729 -0.001453805 -0.000021257 -0.001797184 -0.001552119 0.001027607 0.001643700 -0.000413777 -0.001163861 -0.000481098 0.001735932 0.001512410 0.000744584 -0.000031738 0.000584304 -0.001994283 0.000127574 -0.000049221 -0.000582730 0.001971017 0.012945781 0.004449096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2051.84188545911 -2051.84188595706 -0.000000497950 -2051.84188595585 0.000000001210 -2051.84188596326 -0.000000007404 -2051.84188596365 -0.000000000393 -2051.84188596377 -0.000000000119 -2051.84188596367 0.000000000102 -2051.84188596364 0.000000000025 -2051.84188596 8 2.045522282822e+03 -1.062364926906e+04 3.628403341318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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) PT108662.100S 2022-03-29T05:11:11.000 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 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.025831 0.973080 -0.005914 -0.077947 -0.330261 -0.330544 -0.146021 -0.644834 -0.470330 -0.101693 -0.231598 -0.128696 -0.106888 0.098007 -0.162601 -0.020016 -0.544257 -0.429552 -0.035250 0.295117 -0.762724 0.216943 0.058163 0.057177 -0.575887 -0.266495 0.193115 0.180562 0.503028 0.165485 0.172088 0.202652 0.213457 0.414004 0.242730 0.250492 0.191701 0.176611 0.177821 0.188711 0.185980 0.188752 -0.00000 -101.54419 -89.09573 -19.18575 -19.17743 -19.14093 -19.14017 -19.12322 -14.37987 -14.37045 -14.33881 -14.32867 -14.32690 -10.34407 -10.32599 -10.31742 -10.27675 -10.26984 -10.24422 -10.23639 -10.22484 -10.22458 -10.20152 -10.19563 -10.19056 -10.18427 -10.17015 -9.45896 -8.15629 -7.22325 -7.21387 -7.21368 -6.11968 -6.11863 -6.11703 -1.14825 -1.11970 -1.09557 -1.09154 -1.04420 -1.03377 -0.97807 -0.94524 -0.92318 -0.89883 -0.88546 -0.86064 -0.79799 -0.77957 -0.76954 -0.74511 -0.73714 -0.72058 -0.69750 -0.65968 -0.65676 -0.63550 -0.60783 -0.60580 -0.60303 -0.58062 -0.57115 -0.55339 -0.53634 -0.52461 -0.51561 -0.51111 -0.50465 -0.50266 -0.48579 -0.47892 -0.47609 -0.46620 -0.45911 -0.45667 -0.45241 -0.44043 -0.43490 -0.43013 -0.42742 -0.41908 -0.40242 -0.39944 -0.39831 -0.39124 -0.38775 -0.38370 -0.37709 -0.37140 -0.36662 -0.35304 -0.34433 -0.34075 -0.33767 -0.33189 -0.31850 -0.31222 -0.31010 -0.30913 -0.30102 -0.29682 -0.29258 -0.28511 -0.27877 -0.25050 -0.05956 -0.05166 -0.04305 -0.02180 -0.00498 -0.00067 0.01027 0.01161 0.01561 0.01765 0.02309 0.03044 0.03105 0.03351 0.03794 0.04131 0.04470 0.04787 0.05391 0.05522 0.05962 0.06085 0.06367 0.06961 0.07223 0.07394 0.07728 0.08080 0.08176 0.08495 0.08563 0.09061 0.09470 0.09867 0.10141 0.10404 0.10712 0.10936 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0.55945 0.56195 0.56660 0.56940 0.57545 0.58283 0.58885 0.59486 0.60306 0.60661 0.61126 0.61819 0.62680 0.63662 0.64131 0.64395 0.64559 0.65184 0.65475 0.66535 0.67090 0.67370 0.67985 0.68715 0.68983 0.69427 0.69503 0.70055 0.70492 0.71825 0.72222 0.72904 0.73285 0.73550 0.74443 0.75230 0.75558 0.76273 0.76741 0.77604 0.78421 0.79487 0.79923 0.80408 0.80831 0.81860 0.83209 0.83666 0.83841 0.84565 0.84822 0.86341 0.86768 0.87378 0.87624 0.88296 0.88914 0.89513 0.90607 0.90842 0.91574 0.91963 0.92830 0.93626 0.94038 0.94865 0.95048 0.95577 0.96619 0.96924 0.97192 0.97944 0.98650 0.99192 0.99789 1.00339 1.01179 1.01331 1.02008 1.02661 1.03477 1.04232 1.04832 1.05002 1.06232 1.07050 1.07570 1.07833 1.08603 1.08924 1.09161 1.10425 1.10766 1.11462 1.11957 1.12342 1.13968 1.14017 1.15265 1.16340 1.16937 1.17544 1.18957 1.19166 1.20370 1.20775 1.21366 1.22900 1.23428 1.24027 1.24652 1.25333 1.26685 1.27100 1.28265 1.28668 1.29523 1.29929 1.30463 1.31577 1.33688 1.34249 1.34844 1.35843 1.36633 1.38909 1.39446 1.40161 1.41751 1.42822 1.43675 1.44484 1.46774 1.47340 1.48660 1.49207 1.51020 1.51354 1.53406 1.54124 1.54328 1.54719 1.55316 1.56331 1.56720 1.57300 1.57895 1.58571 1.58782 1.59720 1.60051 1.61441 1.62219 1.63053 1.63934 1.64555 1.65737 1.66735 1.67193 1.67302 1.68811 1.69312 1.69920 1.70218 1.70833 1.71612 1.72717 1.73282 1.73913 1.74405 1.75611 1.76048 1.77279 1.78384 1.79453 1.80003 1.80253 1.81809 1.83018 1.84264 1.84661 1.85560 1.87267 1.87653 1.88969 1.90057 1.90455 1.91593 1.91820 1.92551 1.93414 1.94557 1.95100 1.97290 1.98358 1.99066 2.00007 2.03115 2.03729 2.04238 2.05470 2.06034 2.08444 2.08549 2.09461 2.10980 2.11093 2.12259 2.13335 2.13772 2.14972 2.15603 2.19141 2.20011 2.21408 2.22156 2.22337 2.23813 2.24310 2.26289 2.26656 2.27636 2.30630 2.31452 2.33320 2.33995 2.35000 2.36342 2.37713 2.39951 2.41425 2.42526 2.42903 2.44296 2.46509 2.46632 2.47002 2.50143 2.51842 2.52588 2.52755 2.53135 2.53604 2.54443 2.54848 2.56575 2.56855 2.57340 2.58070 2.58266 2.59539 2.60768 2.61080 2.62235 2.65215 2.66428 2.68576 2.69512 2.69918 2.71009 2.72003 2.73497 2.73968 2.74445 2.75546 2.76464 2.76915 2.77137 2.77316 2.78975 2.79940 2.80896 2.81795 2.82028 2.82385 2.82955 2.83642 2.83935 2.84449 2.85216 2.85971 2.86922 2.87227 2.88644 2.89725 2.90824 2.92303 2.92754 2.93619 2.93674 2.94606 2.95171 2.95997 2.96403 3.00846 3.02001 3.03284 3.03788 3.04368 3.06243 3.07117 3.09021 3.11609 3.12541 3.13606 3.16342 3.19429 3.21030 3.22515 3.23456 3.23822 3.25791 3.26493 3.30348 3.33179 3.34184 3.34890 3.36940 3.38585 3.40017 3.41692 3.46782 3.50337 3.53309 3.54432 3.54593 3.57619 3.60515 3.63625 3.66316 3.67318 3.69837 3.74019 3.74265 3.79030 3.79554 3.82026 3.83588 3.84246 3.87251 3.89397 3.91533 3.93497 3.95451 3.96852 4.00909 4.02041 4.02972 4.05263 4.07672 4.08053 4.11259 4.14968 4.21317 4.26104 4.37764 4.41301 4.46952 4.52331 4.68543 4.76117 4.83339 4.94500 4.99282 5.02147 5.04062 5.05866 5.08749 5.09055 5.10820 5.10990 5.16794 5.21638 5.29792 5.31940 5.32984 5.39442 5.46712 5.79535 5.80279 5.83689 8.21129 9.83977 17.38320 17.43043 17.58522 23.58295 23.80799 23.82424 23.84268 23.86573 23.88633 23.88972 23.92684 23.93284 23.94500 23.97910 24.03660 24.07832 24.17742 26.03664 26.21301 26.65430 35.52583 35.57878 35.63743 35.70702 35.71679 49.88727 49.93986 49.95342 49.97224 50.02929 189.32591 215.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.009763 0.851459 -0.020057 -0.093144 -0.348819 -0.330586 -0.150020 -0.567811 -0.464536 -0.088206 -0.221638 -0.102314 -0.159150 0.124085 -0.076238 -0.046522 -0.517270 -0.424572 -0.089877 0.268161 -0.659519 0.246076 0.029573 0.047379 -0.585584 -0.262221 0.195970 0.182288 0.486613 0.168851 0.175177 0.205350 0.215374 0.411899 0.244541 0.252401 0.193180 0.178236 0.179294 0.191721 0.189290 0.180928 -0.00000 4.05692574e-01 2.90623636e+00 -1.73029470e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0312 7.3869 -4.3980 8.6586 -155.7095 -158.4541 -167.4736 27.9378 -11.9329 2.1933 4.8362 2.0916 -6.9278 27.9378 -11.9329 2.1933 102.0731 121.6409 -0.2423 3.3666 -24.6894 -110.8736 -33.8357 29.7359 -2.5773 -14.3172 -8015.6042 -2716.2929 -1762.4689 168.1154 19.7655 197.7681 25.1090 -107.9025 35.1162 -1918.3872 -1659.7258 -785.6372 -21.2155 -62.8266 56.1143 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2051.841886 2.632E-9 5.177E-6 0.0948575,4.9255572,-5.0204147,-16.1454494,-15.52943,2.6774791 C01 [X(C14H16Cl1N5O5S1)] -0.1698787 2.1379294 2.6467178 -0.000007158 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Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization triasulfuron CONF5 octanol EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6353,2.0972,1.5254;-1.9392,-.3283,-1.606;-1.409,1.4944,.6704;-2.5641,-1.358,-2.4334;-1.5273,.9286,-2.2358;-1.3407,-2.7612,.1083;3.4262,1.0971,-1.477;-.4932,-.9255,-.974;.8817,-2.3346,.2929;3.1238,-2.1764,.7858;2.1125,-.5879,-.652;4.4144,-.403,-.1241;-2.9875,-.0355,-.194;-2.6131,.8919,.7999;-4.1938,-.7299,-.1235;-3.4994,1.1167,1.8578;-5.062,-.4975,.9365;-4.7083,.4272,1.9168;-1.0915,2.5994,1.5342;-.3961,-2.0466,-.1849;.2258,3.1807,1.0978;2.0796,-1.6715,.1282;4.2746,-1.5027,.6238;3.2997,.0064,-.7366;5.4824,-2.0414,1.3187;2.2571,1.5948,-2.1751;-4.4414,-1.4466,-.8954;-3.2507,1.8213,2.6389;.3514,-.3517,-1.1087;-6.0008,-1.0341,.9941;-5.3779,.6172,2.7482;-1.8584,3.3752,1.4278;-1.0512,2.2709,2.576;.9165,-3.1562,.8866;.4005,4.1235,1.6127;.2612,3.3303,.0202;5.8206,-2.9449,.7996;6.2917,-1.3122,1.3171;5.2351,-2.3276,2.3432;2.6023,2.4868,-2.6931;1.899,.8548,-2.8923;1.4684,1.8499,-1.4674; Optimization triasulfuron CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/triasulfuron/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.8286 1.4612 1.465 1.6873 1.7828 1.3526 1.4381 1.2202 1.3244 1.4498 1.3744 1.0299 1.3942 1.3791 1.0143 1.3332 1.3433 1.3357 1.3303 1.3373 1.3361 1.41 1.3937 1.3983 1.3897 1.0821 1.393 1.0809 1.3932 1.0829 1.0843 1.5045 1.0961 1.093 1.0884 1.0885 1.4939 1.0955 1.0893 1.0921 1.0877 1.0909 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 118.7784 109.2197 108.2219 102.9324 111.3966 105.3891 118.7757 118.3529 124.3579 117.1672 118.1355 130.9854 113.542 115.4354 114.9323 114.9282 114.9039 120.678 117.8517 121.4568 117.509 124.4025 118.0846 119.7364 119.4732 120.7902 120.1663 120.3784 119.4542 119.2782 119.9548 120.767 121.2702 118.7943 119.9348 108.4184 109.3281 110.471 108.1187 111.1225 109.331 124.1201 120.4093 115.4686 112.2188 106.195 106.7342 109.7543 111.641 110.1208 116.0619 118.7616 125.1745 124.7101 117.1111 118.1728 119.2568 115.3959 125.3472 109.0628 111.015 110.3479 108.7835 107.3532 110.1849 104.7685 110.3912 110.561 110.3286 110.3005 110.3647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 -58.679 128.1526 174.2243 1.0559 57.3882 -115.7801 178.3622 -2.9578 -49.3115 129.3684 61.614 -119.7061 169.7893 -10.9536 -174.0662 -56.4104 63.9461 -0.3775 179.7467 179.2879 -61.9427 60.4657 2.6436 -176.8468 175.7509 -3.7395 -178.3215 1.1894 -0.6802 178.8306 176.4478 -3.0708 -1.1577 179.3237 -179.1405 0.3432 0.2269 -178.8695 178.7704 -0.7006 -179.3169 0.5455 -0.3601 178.7275 179.8123 -0.0549 -3.087 177.6077 178.2812 -1.0241 -177.7963 2.3565 0.8728 -178.9744 -178.7542 0.87 0.499 -179.8768 -0.1811 179.9205 179.664 -0.2344 0.168 179.8652 -179.4597 0.2375 -0.3349 179.9714 179.5627 -0.1311 -72.5057 169.6669 47.2748 169.0689 51.2416 -71.1506 49.0828 -68.7446 168.8633 73.3678 -166.7843 -44.3244 -105.7896 14.0583 136.5182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00020 0.00224 0.00364 0.00424 0.00483 0.00539 0.00703 0.00997 0.01079 0.01187 0.01426 0.01660 0.01696 0.01762 0.01844 0.01894 0.02069 0.02380 0.02471 0.02525 0.02769 0.02950 0.03512 0.03872 0.04246 0.04345 0.04690 0.05012 0.05313 0.05550 0.05569 0.06205 0.06661 0.07078 0.08213 0.08347 0.09878 0.10178 0.10888 0.10985 0.11463 0.11619 0.11745 0.12111 0.12230 0.12276 0.12389 0.12430 0.12579 0.13031 0.14061 0.14166 0.14332 0.15159 0.16230 0.17394 0.17750 0.18117 0.18527 0.18706 0.18954 0.19186 0.19837 0.20403 0.21356 0.21752 0.22118 0.22472 0.23112 0.23509 0.24001 0.24437 0.24848 0.25925 0.26585 0.27809 0.27957 0.29813 0.30925 0.31211 0.32428 0.32701 0.33009 0.33329 0.33543 0.34054 0.34121 0.34538 0.34602 0.34739 0.34807 0.35151 0.35594 0.35763 0.36029 0.36160 0.36505 0.36553 0.37673 0.37723 0.38279 0.38542 0.41194 0.43257 0.44533 0.45601 0.45707 0.46051 0.49150 0.50797 0.52973 0.53498 0.54741 0.56017 0.57588 0.57599 0.66382 0.79939 0.93250 1.58017 Angle between quadratic step and forces= 80.02 degrees. 1 2 3 0.00271266 0.00001481 0.00000000 0.00001432 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.45547 2.76128 2.76842 3.18847 3.36901 2.55600 2.71756 2.30586 2.50270 2.73973 2.59728 1.94625 2.63468 2.60615 1.91671 2.51944 2.53844 2.52405 2.51399 2.52714 2.52483 2.66445 2.63375 2.64245 2.62618 2.04478 2.63233 2.04267 2.63284 2.04634 2.04897 2.84310 2.07132 2.06547 2.05681 2.05693 2.82315 2.07020 2.05851 2.06385 2.05550 2.06159 2.05980 2.07307 1.90624 1.88883 1.79651 1.94424 1.83939 2.07303 2.06565 2.17046 2.04495 2.06185 2.28613 1.98168 2.01473 2.00595 2.00587 2.00545 2.10623 2.05690 2.11982 2.05092 2.17123 2.06096 2.08979 2.08520 2.10819 2.09730 2.10100 2.08487 2.08180 2.09361 2.10778 2.11656 2.07335 2.09326 1.89226 1.90814 1.92808 1.88703 1.93945 1.90819 2.16630 2.10154 2.01531 1.95859 1.85345 1.86286 1.91557 1.94850 1.92197 2.02566 2.07278 2.18471 2.17660 2.04397 2.06250 2.08142 2.01404 2.18772 1.90350 1.93758 1.92593 1.89863 1.87367 1.92309 1.82856 1.92669 1.92965 1.92560 1.92511 1.92623 -1.02414 2.23668 3.04079 0.01843 1.00161 -2.02074 3.11301 -0.05162 -0.86065 2.25791 1.07537 -2.08926 2.96338 -0.19118 -3.03803 -0.98455 1.11607 -0.00659 3.13717 3.12916 -1.08110 1.05533 0.04614 -3.08656 3.06743 -0.06527 -3.11230 0.02076 -0.01187 3.12118 3.07959 -0.05360 -0.02021 3.12979 -3.12659 0.00599 0.00396 -3.12186 3.12013 -0.01223 -3.12967 0.00952 -0.00628 3.11938 3.13832 -0.00096 -0.05388 3.09984 3.11159 -0.01787 -3.10313 0.04113 0.01523 -3.12369 -3.11985 0.01518 0.00871 -3.13944 -0.00316 3.14021 3.13573 -0.00409 0.00293 3.13924 -3.13216 0.00414 -0.00584 3.14109 3.13396 -0.00229 -1.26546 2.96125 0.82510 2.95081 0.89433 -1.24181 0.85666 -1.19982 2.94722 1.28051 -2.91094 -0.77361 -1.84638 0.24536 2.38269 -0.00001 0.00002 0.00001 0.00000 0.00000 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 -0.00001 -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 -0.00001 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 -0.00001 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 0.00001 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 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-0.01999 3.12993 -3.12669 0.00596 0.00401 -3.12246 3.12013 -0.01231 -3.12950 0.00971 -0.00624 3.12008 3.13817 -0.00113 -0.05411 3.09969 3.11150 -0.01789 -3.10299 0.04128 0.01525 -3.12367 -3.11977 0.01519 0.00871 -3.13952 -0.00316 3.14020 3.13573 -0.00409 0.00295 3.13925 -3.13207 0.00423 -0.00587 3.14109 3.13394 -0.00229 -1.26538 2.96132 0.82522 2.95087 0.89438 -1.24172 0.85675 -1.19974 2.94734 1.26925 -2.92108 -0.78442 -1.85824 0.23461 2.37127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.021388 0.002713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.316613e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 684 A 684 1095 710 104 104 2897.9331102097 42 42 42 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 -0.0521209798 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.335388 0.000000 3.219118 2.964057 0.000000 6.726467 1.461206 4.370756 0.000000 5.051214 1.464984 2.963139 2.518415 0.000000 5.871066 3.035819 4.293141 3.150563 4.375481 0.000000 3.636150 5.553043 5.305567 6.544192 5.014193 6.334327 0.000000 4.462619 1.687265 3.065782 2.570057 2.469702 2.293339 4.439189 0.000000 4.661384 3.948199 4.477898 4.501066 4.779789 2.270456 4.624289 2.341131 0.000000 4.585401 5.896585 5.833902 6.586727 6.356419 4.553304 3.990916 4.212404 2.301103 0.000000 3.489765 4.170550 4.299518 5.063275 4.249307 4.150392 2.290397 2.647152 2.336371 2.369217 0.000000 4.085937 6.524505 6.176050 7.412404 6.444855 6.223844 2.248735 5.007990 4.047860 2.374576 2.368870 0.000000 5.373562 1.782802 2.362030 2.634898 2.688908 3.198913 6.638085 2.760753 4.526974 6.549108 5.150166 7.411280 0.000000 4.475288 2.780545 1.352575 3.939274 3.224208 3.929667 6.457495 3.308073 4.783367 6.505810 5.160259 7.205222 1.409968 0.000000 6.685074 2.728093 3.651387 2.895818 3.784528 3.509991 7.952026 3.802070 5.339355 7.514364 6.329953 8.614360 1.393720 2.445703 0.000000 5.238061 4.064547 2.433512 5.041103 4.547729 4.770664 7.686686 4.607274 5.792646 7.473952 6.379472 8.298501 2.408249 1.398322 2.796026 0.000000 7.206495 4.030498 4.169214 4.282000 4.958918 4.433791 8.967576 4.970590 6.254330 8.357525 7.348761 9.536001 2.407320 2.818896 1.389717 2.428218 0.000000 6.571425 4.544100 3.684724 5.167952 5.254867 4.977663 8.839481 5.287068 6.443010 8.330582 7.358766 9.384942 2.762387 2.419352 2.401297 1.392967 1.393238 0.000000 2.772680 4.376244 1.438069 5.794055 4.146646 5.552618 5.633272 4.367421 5.457007 6.413752 5.020318 6.486803 3.677532 2.402118 4.843212 2.846224 5.070792 4.236273 0.000000 4.921693 2.711720 3.781070 3.198495 3.786590 1.220209 5.114962 1.374423 1.394212 3.653553 2.939201 5.083872 3.280257 3.810437 4.019949 4.879525 5.042616 5.397371 5.002426 0.000000 1.828555 4.930579 2.387207 6.391505 4.388362 6.224061 4.605784 4.655123 5.612187 6.098646 4.563257 5.646219 4.726223 3.658734 6.026327 4.325997 6.443229 5.709395 1.504504 5.418151 0.000000 4.043863 4.578514 4.742157 5.312679 5.035849 3.589792 3.472082 2.896748 1.379115 1.333229 1.335670 2.669056 5.334427 5.389208 6.348689 6.472353 7.282490 7.326617 5.502131 2.523481 5.283986 0.000000 4.553867 6.705378 6.425602 7.492324 6.910205 5.777621 3.448479 5.061440 3.509048 1.343285 2.671921 1.337305 7.453778 7.294137 8.536314 8.295695 9.395728 9.278348 6.815446 4.771252 6.208962 2.256505 0.000000 3.501175 5.321075 5.134804 6.254979 5.137954 5.468701 1.324370 3.912950 3.519494 2.667007 1.330347 1.336080 6.310665 6.172969 7.554486 7.361467 8.542296 8.446593 5.582357 4.263561 4.784346 2.247599 2.253505 0.000000 5.654256 8.158953 7.772666 8.904574 8.401896 6.966927 4.679055 6.496916 4.722833 2.421850 4.165636 2.430386 8.834640 8.626116 9.870591 9.536100 10.663696 10.502468 8.049788 6.067735 7.412877 3.623921 1.493947 3.630628 0.000000 3.785857 4.650960 4.641978 5.659512 3.843138 6.093743 1.449803 3.919109 4.839778 4.872381 2.665560 3.584877 5.838514 5.750085 7.157371 7.044876 8.223699 8.162331 5.097206 4.925531 4.165684 4.000741 4.636671 2.383185 5.985890 0.000000 7.439513 2.831415 4.505194 2.428487 3.991305 3.514306 8.289107 3.983226 5.525957 7.784064 6.614417 8.950395 2.144130 3.418396 1.082052 3.877920 2.154454 3.389781 5.787540 4.150888 6.867849 6.604777 8.847610 7.877928 10.185235 7.467196 0.000000 5.018895 4.935646 2.715418 6.025526 5.246883 5.572375 7.876935 5.310545 6.312846 7.749115 6.737772 8.445992 3.397433 2.156960 3.876723 1.080934 3.399387 2.142327 2.547151 5.575224 4.038425 6.849493 8.469876 7.589160 9.640027 7.318619 4.958679 0.000000 3.818951 2.344020 3.110056 3.356660 2.537558 3.185874 3.419029 1.029909 2.485451 3.821619 1.834642 4.180919 3.476242 3.738570 4.666036 5.077849 5.788626 5.946419 4.216149 2.069968 4.166777 2.501759 4.440490 2.993237 5.922396 2.925471 4.920891 5.633934 0.000000 8.270296 4.873959 5.251869 4.864466 5.856315 5.048151 9.975817 5.849642 7.039260 9.198122 8.290563 10.494000 3.389554 3.901760 2.146339 3.410141 1.082877 2.158075 6.131508 5.816156 7.519645 8.151635 10.292685 9.517177 11.531851 9.227586 2.484331 4.292055 6.725837 0.000000 7.271220 5.628274 4.564859 6.218224 6.305818 5.889061 9.777217 6.331988 7.343261 9.161463 8.313730 10.255657 3.846618 3.393422 3.385703 2.137982 2.150446 1.084269 4.876048 6.365255 6.379337 8.229002 10.108217 9.371039 11.271955 9.137140 4.290868 2.446767 6.974082 2.488265 0.000000 3.721446 4.788178 2.076748 6.148904 4.417821 6.297987 6.446294 5.111620 6.434153 7.486934 5.983270 7.485378 3.941781 2.670324 4.971142 2.824577 5.049923 4.129332 1.096096 5.842524 2.119114 6.531958 7.877418 6.529904 9.123541 5.752241 5.942973 2.412446 5.020631 6.065404 4.662229 0.000000 2.889889 5.003368 2.088567 6.367954 5.018112 5.612104 6.152355 4.809479 5.491807 6.357173 5.348028 6.656795 4.091630 2.737814 5.115447 2.800262 5.141820 4.148248 1.092998 5.166488 2.154843 5.597910 6.812866 5.918747 7.928758 5.828791 6.112617 2.245837 4.735203 6.158222 4.635125 1.785840 0.000000 5.340732 4.729208 5.204188 5.135260 5.692808 2.420103 5.475032 3.228831 1.014277 2.417050 3.223928 4.564734 5.113537 5.371477 5.746538 6.221092 6.543278 6.748397 6.130145 2.025399 6.377929 2.032799 3.752273 4.279727 4.719829 5.808940 5.899700 6.723987 3.487950 7.236313 7.571233 7.117076 6.014996 0.000000 2.374540 5.971028 3.327849 7.430064 5.360468 7.259113 5.278259 5.743066 6.609191 6.912935 5.500647 6.294199 5.660362 4.492859 6.904893 4.930508 7.186767 6.313067 2.134269 6.475834 1.088416 6.213350 6.902227 5.556564 7.994902 4.918194 7.794949 4.436736 5.237956 8.243794 6.853694 2.386816 2.543122 7.334059 0.000000 2.382136 4.568581 2.565732 5.998509 3.749191 6.299270 4.152880 4.435089 5.705370 6.253356 4.385404 5.586371 4.682736 3.849043 6.029326 4.734803 6.620235 6.059732 2.157821 5.420853 1.088478 5.323257 6.311099 4.566641 7.602812 3.437331 6.765499 4.633353 3.852289 7.694718 6.826518 2.544782 3.062102 6.576901 1.784522 0.000000 6.592876 8.535107 8.484824 9.125477 8.843658 7.196970 5.220483 6.862095 5.002255 2.804259 4.627393 3.048288 9.329233 9.265412 10.297898 10.221515 11.155280 11.112020 8.891322 6.357959 8.301413 4.008388 2.121571 4.174279 1.095504 6.492777 10.508486 10.410959 6.346569 11.976419 11.911821 9.965223 8.808092 4.909420 8.944343 8.419815 0.000000 5.774873 8.789761 8.221725 9.617340 8.875900 7.862199 4.671443 7.171744 5.600243 3.326369 4.676290 2.535386 9.487694 9.188044 10.599976 10.102349 11.389247 11.152780 8.358157 6.893588 7.551779 4.391336 2.141420 3.861105 1.089314 6.076507 10.959631 10.130294 6.488031 12.299853 11.914234 9.402572 8.266926 5.698941 8.021279 7.720261 1.776298 0.000000 5.762469 8.429927 7.845420 9.196914 8.792085 6.958709 5.440070 6.766342 4.812083 2.627915 4.663512 3.235057 8.905159 8.622084 9.876268 9.401609 10.552640 10.326727 8.059466 6.179004 7.548869 3.910670 2.135261 4.321819 1.092144 6.683476 10.242071 9.450339 6.298450 11.390244 11.021361 9.147557 7.792207 4.632285 8.094706 7.883438 1.762559 1.788963 0.000000 4.345390 5.452728 5.328158 6.445321 4.437493 7.137060 2.022143 4.917530 5.926478 5.841245 3.722923 4.270116 6.622166 6.476505 7.945923 7.734248 8.990090 8.884698 5.614903 5.986153 4.527684 5.052224 5.451106 3.235277 6.700271 1.087724 8.265510 7.945510 3.954082 10.000306 9.837996 6.137515 6.415430 6.892040 5.105520 3.681646 7.215226 6.642701 7.448114 0.000000 4.596591 4.217317 4.903546 5.002632 3.489420 5.707451 2.096253 3.545720 4.620893 4.921037 2.673196 3.946102 5.652465 5.830249 6.877458 7.195408 8.058729 8.183242 5.619622 4.584307 4.912161 3.941891 4.854297 2.707197 6.241868 1.090946 7.034574 7.618863 2.651816 9.004346 9.209947 6.255639 6.372621 5.597645 5.764038 4.158478 6.591419 6.458369 6.976216 1.788238 0.000000 3.007610 4.046645 3.602229 5.242559 3.226992 5.624614 2.097625 3.434300 4.577453 4.901855 2.650039 3.944450 5.003042 4.766167 6.365652 6.022690 7.343995 7.185221 4.015492 4.505998 3.145610 3.914090 4.846426 2.699358 6.246336 1.089999 6.791180 6.255554 2.494721 8.376432 8.133946 4.666471 4.782681 5.559419 3.974463 2.421133 6.860846 6.404427 6.794141 1.787156 1.790498 0.000000 C14H16ClN5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4002,2.6555,-.6409;1.8876,-1.0408,1.3575;1.562,1.5074,-.1211;2.4011,-2.3495,1.7561;1.5907,-.053,2.3978;1.0792,-2.6475,-1.0881;-3.3145,.8362,1.8586;.3988,-1.2389,.5888;-1.0897,-1.9765,-1.0608;-3.3002,-1.4451,-1.416;-2.1585,-.5664,.4649;-4.4256,.0078,.0878;2.976,-.3699,.115;2.7041,.8786,-.4811;4.1109,-1.1052,-.2222;3.6205,1.3769,-1.4124;5.01,-.5974,-1.1523;4.7583,.6419,-1.7371;1.3621,2.8702,-.5344;.204,-1.9963,-.5414;.1016,3.3818,.1081;-2.2204,-1.3043,-.6468;-4.383,-.7665,-1.0017;-3.2842,.0689,.7796;-5.6285,-.9103,-1.814;-2.1114,.9444,2.6605;4.2795,-2.0675,.243;3.4498,2.3312,-1.8905;-.3885,-.6725,.9355;5.8936,-1.1651,-1.416;5.4529,1.0484,-2.4637;2.1986,3.4832,-.1796;1.303,2.9345,-1.6239;-1.1961,-2.5296,-1.9044;.0242,4.4575,-.0387;.0678,3.1455,1.1701;-6.058,-1.9026,-1.6379;-6.3641,-.1558,-1.5382;-5.3976,-.8398,-2.8791;-2.3757,1.6254,3.4664;-1.8345,-.0307,3.0637;-1.2935,1.3568,2.0698; 0.2899213 0.1289334 0.1150801 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= 684 RedAO= T EigKep= 2.55D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 8.62D-07 NBFU= 682 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= 701 701 701 701 701 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84188596364 -2051.84188596 1 2.045522283726e+03 -1.062364926844e+04 3.628403339794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13028 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= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 2.85D+02 7.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 4.97D+01 1.39D+00. 126 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 3.74D-01 5.44D-02. 126 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 1.71D-03 3.00D-03. 126 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 6.22D-06 1.68D-04. 119 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 1.11D-08 9.33D-06. 52 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 1.68D-11 2.99D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 2.71D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.35D-14 Solved reduced A of dimension 804 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.212 -33.130 309.326 -13.136 17.294 303.836 422.893 -44.993 355.881 -20.595 23.059 350.188 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53628.100S 2022-03-29T07:03:25.000 -101.54419 -89.09573 -19.18575 -19.17743 -19.14093 -19.14017 -19.12322 -14.37987 -14.37045 -14.33881 -14.32867 -14.32690 -10.34407 -10.32599 -10.31742 -10.27675 -10.26984 -10.24422 -10.23639 -10.22484 -10.22458 -10.20152 -10.19563 -10.19056 -10.18427 -10.17015 -9.45896 -8.15629 -7.22325 -7.21387 -7.21368 -6.11968 -6.11863 -6.11703 -1.14825 -1.11970 -1.09557 -1.09154 -1.04420 -1.03377 -0.97807 -0.94524 -0.92318 -0.89883 -0.88546 -0.86064 -0.79799 -0.77957 -0.76954 -0.74511 -0.73714 -0.72058 -0.69750 -0.65968 -0.65676 -0.63550 -0.60783 -0.60580 -0.60303 -0.58062 -0.57115 -0.55339 -0.53634 -0.52461 -0.51561 -0.51111 -0.50465 -0.50266 -0.48579 -0.47892 -0.47609 -0.46620 -0.45911 -0.45667 -0.45241 -0.44043 -0.43490 -0.43013 -0.42742 -0.41908 -0.40242 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1.90057 1.90455 1.91593 1.91820 1.92551 1.93414 1.94557 1.95100 1.97290 1.98358 1.99066 2.00007 2.03115 2.03729 2.04238 2.05470 2.06034 2.08444 2.08549 2.09461 2.10980 2.11093 2.12259 2.13335 2.13772 2.14972 2.15603 2.19141 2.20011 2.21408 2.22156 2.22337 2.23813 2.24310 2.26289 2.26656 2.27636 2.30630 2.31452 2.33320 2.33995 2.35000 2.36342 2.37713 2.39951 2.41425 2.42526 2.42903 2.44296 2.46509 2.46632 2.47002 2.50143 2.51842 2.52588 2.52755 2.53135 2.53604 2.54443 2.54848 2.56575 2.56855 2.57340 2.58070 2.58266 2.59539 2.60768 2.61080 2.62235 2.65215 2.66428 2.68576 2.69512 2.69918 2.71009 2.72003 2.73497 2.73968 2.74445 2.75546 2.76464 2.76915 2.77137 2.77316 2.78975 2.79940 2.80896 2.81795 2.82028 2.82385 2.82955 2.83642 2.83935 2.84449 2.85216 2.85971 2.86922 2.87227 2.88644 2.89725 2.90824 2.92303 2.92754 2.93619 2.93674 2.94606 2.95171 2.95997 2.96403 3.00846 3.02001 3.03284 3.03788 3.04368 3.06243 3.07117 3.09021 3.11609 3.12541 3.13606 3.16342 3.19429 3.21030 3.22515 3.23456 3.23822 3.25791 3.26493 3.30348 3.33179 3.34184 3.34890 3.36940 3.38585 3.40017 3.41692 3.46782 3.50337 3.53310 3.54432 3.54593 3.57619 3.60515 3.63625 3.66316 3.67318 3.69837 3.74019 3.74265 3.79030 3.79554 3.82026 3.83588 3.84246 3.87251 3.89397 3.91533 3.93497 3.95451 3.96852 4.00909 4.02041 4.02972 4.05263 4.07672 4.08053 4.11259 4.14968 4.21317 4.26104 4.37764 4.41301 4.46952 4.52331 4.68543 4.76117 4.83339 4.94500 4.99282 5.02147 5.04062 5.05866 5.08749 5.09055 5.10820 5.10990 5.16794 5.21638 5.29792 5.31940 5.32984 5.39442 5.46712 5.79535 5.80279 5.83689 8.21129 9.83977 17.38320 17.43043 17.58522 23.58295 23.80799 23.82424 23.84268 23.86573 23.88633 23.88972 23.92684 23.93284 23.94500 23.97910 24.03660 24.07832 24.17742 26.03664 26.21301 26.65430 35.52583 35.57878 35.63743 35.70702 35.71679 49.88727 49.93986 49.95342 49.97224 50.02929 189.32591 215.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.009763 0.851459 -0.020057 -0.093144 -0.348819 -0.330587 -0.150020 -0.567811 -0.464536 -0.088206 -0.221638 -0.102314 -0.159150 0.124085 -0.076238 -0.046522 -0.517270 -0.424572 -0.089876 0.268162 -0.659520 0.246076 0.029573 0.047378 -0.585584 -0.262221 0.195970 0.182288 0.486613 0.168851 0.175176 0.205350 0.215374 0.411899 0.244541 0.252401 0.193180 0.178236 0.179294 0.191721 0.189290 0.180928 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O O O N N N N N C C C C C C C C C C C C C C -0.009763 0.851459 -0.020057 -0.093144 -0.348819 -0.330587 -0.150020 -0.081198 -0.052637 -0.088206 -0.221638 -0.102314 -0.159150 0.124085 0.119731 0.135766 -0.348419 -0.249396 0.330848 0.268162 -0.162577 0.246076 0.029573 0.047378 -0.034875 0.299719 -0.00000 4.05692635e-01 2.90623647e+00 -1.73029470e+00 4.06212026e+02 -3.31303359e+01 3.09325514e+02 -1.31358639e+01 1.72943216e+01 3.03835999e+02 -52.0030 -4.2591 -0.0016 -0.0011 0.0014 8.1204 10.1328 18.3407 26.8289 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.9413 17.7594 26.7085 40.6897 51.9557 59.0084 71.0943 75.9293 94.4846 100.8923 119.2446 124.4460 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Gaussian 16 29-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triasulfuron CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 710 A 684 A 684 1095 710 104 104 2897.9331102097 42 42 42 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 -0.0521209798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.335388 0.000000 3.219118 2.964057 0.000000 6.726467 1.461206 4.370756 0.000000 5.051214 1.464984 2.963139 2.518415 0.000000 5.871066 3.035819 4.293141 3.150563 4.375481 0.000000 3.636150 5.553043 5.305567 6.544192 5.014193 6.334327 0.000000 4.462619 1.687265 3.065782 2.570057 2.469702 2.293339 4.439189 0.000000 4.661384 3.948199 4.477898 4.501066 4.779789 2.270456 4.624289 2.341131 0.000000 4.585401 5.896585 5.833902 6.586727 6.356419 4.553304 3.990916 4.212404 2.301103 0.000000 3.489765 4.170550 4.299518 5.063275 4.249307 4.150392 2.290397 2.647152 2.336371 2.369217 0.000000 4.085937 6.524505 6.176050 7.412404 6.444855 6.223844 2.248735 5.007990 4.047860 2.374576 2.368870 0.000000 5.373562 1.782802 2.362030 2.634898 2.688908 3.198913 6.638085 2.760753 4.526974 6.549108 5.150166 7.411280 0.000000 4.475288 2.780545 1.352575 3.939274 3.224208 3.929667 6.457495 3.308073 4.783367 6.505810 5.160259 7.205222 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4002,2.6555,-.6409;1.8876,-1.0408,1.3575;1.562,1.5074,-.1211;2.4011,-2.3495,1.7561;1.5907,-.053,2.3978;1.0792,-2.6475,-1.0881;-3.3145,.8362,1.8586;.3988,-1.2389,.5888;-1.0897,-1.9765,-1.0608;-3.3002,-1.4451,-1.416;-2.1585,-.5664,.4649;-4.4256,.0078,.0878;2.976,-.3699,.115;2.7041,.8786,-.4811;4.1109,-1.1052,-.2222;3.6205,1.3769,-1.4124;5.01,-.5974,-1.1523;4.7583,.6419,-1.7371;1.3621,2.8702,-.5344;.204,-1.9963,-.5414;.1016,3.3818,.1081;-2.2204,-1.3043,-.6468;-4.383,-.7665,-1.0017;-3.2842,.0689,.7796;-5.6285,-.9103,-1.814;-2.1114,.9444,2.6605;4.2795,-2.0675,.243;3.4498,2.3312,-1.8905;-.3885,-.6725,.9355;5.8936,-1.1651,-1.416;5.4529,1.0484,-2.4637;2.1986,3.4832,-.1796;1.303,2.9345,-1.6239;-1.1961,-2.5296,-1.9044;.0242,4.4575,-.0387;.0678,3.1455,1.1701;-6.058,-1.9026,-1.6379;-6.3641,-.1558,-1.5382;-5.3976,-.8398,-2.8791;-2.3757,1.6254,3.4664;-1.8345,-.0307,3.0637;-1.2935,1.3568,2.0698; 0.2899213 0.1289334 0.1150801 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= 684 RedAO= T EigKep= 2.55D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 8.62D-07 NBFU= 682 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= 701 701 701 701 701 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84188596374 -2051.84188596 1 2.045522282247e+03 -1.062364926802e+04 3.628403340857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.15603 2.19141 2.20011 2.21408 2.22156 2.22337 2.23813 2.24310 2.26289 2.26656 2.27636 2.30630 2.31452 2.33320 2.33995 2.35000 2.36342 2.37713 2.39951 2.41425 2.42526 2.42903 2.44296 2.46509 2.46632 2.47002 2.50143 2.51842 2.52588 2.52755 2.53135 2.53604 2.54443 2.54848 2.56575 2.56855 2.57340 2.58070 2.58266 2.59539 2.60768 2.61080 2.62235 2.65215 2.66428 2.68576 2.69512 2.69918 2.71009 2.72003 2.73497 2.73968 2.74445 2.75546 2.76464 2.76915 2.77137 2.77316 2.78975 2.79940 2.80896 2.81795 2.82028 2.82385 2.82955 2.83642 2.83935 2.84449 2.85216 2.85971 2.86922 2.87227 2.88644 2.89725 2.90824 2.92303 2.92754 2.93619 2.93674 2.94606 2.95171 2.95997 2.96403 3.00846 3.02001 3.03284 3.03788 3.04368 3.06243 3.07117 3.09021 3.11609 3.12541 3.13606 3.16342 3.19429 3.21030 3.22515 3.23456 3.23822 3.25791 3.26493 3.30348 3.33179 3.34184 3.34890 3.36940 3.38585 3.40017 3.41692 3.46782 3.50337 3.53309 3.54432 3.54593 3.57619 3.60515 3.63625 3.66316 3.67318 3.69837 3.74019 3.74265 3.79030 3.79554 3.82026 3.83588 3.84246 3.87251 3.89397 3.91533 3.93497 3.95451 3.96852 4.00909 4.02041 4.02972 4.05263 4.07672 4.08053 4.11259 4.14968 4.21317 4.26104 4.37764 4.41301 4.46952 4.52331 4.68543 4.76117 4.83339 4.94500 4.99282 5.02147 5.04062 5.05866 5.08749 5.09055 5.10820 5.10990 5.16794 5.21638 5.29792 5.31940 5.32984 5.39442 5.46712 5.79535 5.80279 5.83689 8.21129 9.83977 17.38320 17.43043 17.58522 23.58295 23.80799 23.82424 23.84268 23.86573 23.88633 23.88972 23.92684 23.93284 23.94500 23.97910 24.03660 24.07832 24.17742 26.03664 26.21301 26.65430 35.52583 35.57878 35.63743 35.70702 35.71679 49.88727 49.93986 49.95342 49.97224 50.02929 189.32591 215.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.009763 0.851459 -0.020057 -0.093144 -0.348819 -0.330586 -0.150020 -0.567811 -0.464536 -0.088206 -0.221638 -0.102314 -0.159150 0.124085 -0.076238 -0.046522 -0.517270 -0.424572 -0.089877 0.268161 -0.659519 0.246076 0.029573 0.047379 -0.585584 -0.262221 0.195970 0.182288 0.486613 0.168851 0.175177 0.205350 0.215374 0.411899 0.244541 0.252401 0.193180 0.178236 0.179294 0.191721 0.189290 0.180928 -0.00000 1.0312 7.3869 -4.3980 8.6586 -155.7095 -158.4541 -167.4736 27.9378 -11.9329 2.1933 4.8362 2.0916 -6.9278 27.9378 -11.9329 2.1933 102.0731 121.6409 -0.2423 3.3666 -24.6894 -110.8736 -33.8357 29.7359 -2.5773 -14.3172 -8015.6043 -2716.2929 -1762.4689 168.1154 19.7655 197.7681 25.1090 -107.9025 35.1162 -1918.3872 -1659.7258 -785.6372 -21.2155 -62.8266 56.1143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-03-29T00:00:00.000 0 Wavefunction triasulfuron CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.841886 RMSD=2.898e-09 Dipole=-0.1698788,2.1379293,2.6467178 Quadrupole=0.0948558,4.9255593,-5.0204151,-16.1454491,-15.529429,2.6774778 PG=C01 [X(C14H16Cl1N5O5S1)] 0 1.6353483377 2.0972033695 1.5254011114 0 -1.9391775043 -0.3283367163 -1.6060337727 0 -1.4090484675 1.4943991589 0.6704179179 0 -2.5641154794 -1.3579580818 -2.4333516671 0 -1.5273337853 0.9286265241 -2.2358004938 0 -1.3406989699 -2.7612370356 0.1083223389 0 3.4262398505 1.0971170719 -1.4769516208 0 -0.4932343798 -0.9255483885 -0.9740144956 0 0.8816739191 -2.3346482674 0.2928562037 0 3.1237734955 -2.1763797626 0.7858225493 0 2.1124723125 -0.5879170685 -0.6519695784 0 4.4143714489 -0.4029823903 -0.1241379354 0 -2.9874612653 -0.0354720144 -0.1940441273 0 -2.6130603576 0.8918609315 0.7998816599 0 -4.193781636 -0.7299262566 -0.1234763745 0 -3.4993848274 1.1167366874 1.8577877993 0 -5.0619941169 -0.4974710912 0.9364689918 0 -4.7082730385 0.4271955586 1.9167676061 0 -1.0914623955 2.5993769465 1.5342502237 0 -0.3960842708 -2.0466318565 -0.184854506 0 0.2257815535 3.1806546609 1.0977682081 0 2.0796442234 -1.6715307131 0.1282349311 0 4.2745719019 -1.5027074178 0.6238227402 0 3.2997011774 0.0063505002 -0.7365650901 0 5.4824199015 -2.041385267 1.3186662496 0 2.257135717 1.5948239957 -2.1750996543 0 -4.4414497004 -1.4466116862 -0.895395912 0 -3.2506727712 1.8212675563 2.638938159 0 0.3513513684 -0.3517432148 -1.1086826847 0 -6.0007714568 -1.0341241572 0.9941197486 0 -5.3778556737 0.6171771453 2.7481552776 0 -1.8584183237 3.3751801471 1.4277905769 0 -1.0512139248 2.2709299412 2.5759538105 0 0.9165464967 -3.1562401319 0.8865980992 0 0.4004960126 4.1235212212 1.6126720429 0 0.2611616941 3.3303208922 0.0202093867 0 5.8206422072 -2.9448714353 0.7995836363 0 6.2916950105 -1.312223919 1.3170824315 0 5.2350853842 -2.327629459 2.3431993284 0 2.6023445221 2.486831206 -2.693073177 0 1.8989874314 0.8548348317 -2.8922528681 0 1.4683701352 1.8499024103 -1.4673698152 Gaussian 16 29-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6353,2.0972,1.5254;-1.9392,-.3283,-1.606;-1.409,1.4944,.6704;-2.5641,-1.358,-2.4334;-1.5273,.9286,-2.2358;-1.3407,-2.7612,.1083;3.4262,1.0971,-1.477;-.4932,-.9255,-.974;.8817,-2.3346,.2929;3.1238,-2.1764,.7858;2.1125,-.5879,-.652;4.4144,-.403,-.1241;-2.9875,-.0355,-.194;-2.6131,.8919,.7999;-4.1938,-.7299,-.1235;-3.4994,1.1167,1.8578;-5.062,-.4975,.9365;-4.7083,.4272,1.9168;-1.0915,2.5994,1.5342;-.3961,-2.0466,-.1849;.2258,3.1807,1.0978;2.0796,-1.6715,.1282;4.2746,-1.5027,.6238;3.2997,.0064,-.7366;5.4824,-2.0414,1.3187;2.2571,1.5948,-2.1751;-4.4414,-1.4466,-.8954;-3.2507,1.8213,2.6389;.3514,-.3517,-1.1087;-6.0008,-1.0341,.9941;-5.3779,.6172,2.7482;-1.8584,3.3752,1.4278;-1.0512,2.2709,2.576;.9165,-3.1562,.8866;.4005,4.1235,1.6127;.2612,3.3303,.0202;5.8206,-2.9449,.7996;6.2917,-1.3122,1.3171;5.2351,-2.3276,2.3432;2.6023,2.4868,-2.6931;1.899,.8548,-2.8923;1.4684,1.8499,-1.4674; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 triasulfuron CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 710 A 684 A 684 1095 710 104 104 2897.9331102097 42 42 42 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 -0.0521209798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.335388 0.000000 3.219118 2.964057 0.000000 6.726467 1.461206 4.370756 0.000000 5.051214 1.464984 2.963139 2.518415 0.000000 5.871066 3.035819 4.293141 3.150563 4.375481 0.000000 3.636150 5.553043 5.305567 6.544192 5.014193 6.334327 0.000000 4.462619 1.687265 3.065782 2.570057 2.469702 2.293339 4.439189 0.000000 4.661384 3.948199 4.477898 4.501066 4.779789 2.270456 4.624289 2.341131 0.000000 4.585401 5.896585 5.833902 6.586727 6.356419 4.553304 3.990916 4.212404 2.301103 0.000000 3.489765 4.170550 4.299518 5.063275 4.249307 4.150392 2.290397 2.647152 2.336371 2.369217 0.000000 4.085937 6.524505 6.176050 7.412404 6.444855 6.223844 2.248735 5.007990 4.047860 2.374576 2.368870 0.000000 5.373562 1.782802 2.362030 2.634898 2.688908 3.198913 6.638085 2.760753 4.526974 6.549108 5.150166 7.411280 0.000000 4.475288 2.780545 1.352575 3.939274 3.224208 3.929667 6.457495 3.308073 4.783367 6.505810 5.160259 7.205222 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3.785857 4.650960 4.641978 5.659512 3.843138 6.093743 1.449803 3.919109 4.839778 4.872381 2.665560 3.584877 5.838514 5.750085 7.157371 7.044876 8.223699 8.162331 5.097206 4.925531 4.165684 4.000741 4.636671 2.383185 5.985890 0.000000 7.439513 2.831415 4.505194 2.428487 3.991305 3.514306 8.289107 3.983226 5.525957 7.784064 6.614417 8.950395 2.144130 3.418396 1.082052 3.877920 2.154454 3.389781 5.787540 4.150888 6.867849 6.604777 8.847610 7.877928 10.185235 7.467196 0.000000 5.018895 4.935646 2.715418 6.025526 5.246883 5.572375 7.876935 5.310545 6.312846 7.749115 6.737772 8.445992 3.397433 2.156960 3.876723 1.080934 3.399387 2.142327 2.547151 5.575224 4.038425 6.849493 8.469876 7.589160 9.640027 7.318619 4.958679 0.000000 3.818951 2.344020 3.110056 3.356660 2.537558 3.185874 3.419029 1.029909 2.485451 3.821619 1.834642 4.180919 3.476242 3.738570 4.666036 5.077849 5.788626 5.946419 4.216149 2.069968 4.166777 2.501759 4.440490 2.993237 5.922396 2.925471 4.920891 5.633934 0.000000 8.270296 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6.022690 7.343995 7.185221 4.015492 4.505998 3.145610 3.914090 4.846426 2.699358 6.246336 1.089999 6.791180 6.255554 2.494721 8.376432 8.133946 4.666471 4.782681 5.559419 3.974463 2.421133 6.860846 6.404427 6.794141 1.787156 1.790498 0.000000 C14H16ClN5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4002,2.6555,-.6409;1.8876,-1.0408,1.3575;1.562,1.5074,-.1211;2.4011,-2.3495,1.7561;1.5907,-.053,2.3978;1.0792,-2.6475,-1.0881;-3.3145,.8362,1.8586;.3988,-1.2389,.5888;-1.0897,-1.9765,-1.0608;-3.3002,-1.4451,-1.416;-2.1585,-.5664,.4649;-4.4256,.0078,.0878;2.976,-.3699,.115;2.7041,.8786,-.4811;4.1109,-1.1052,-.2222;3.6205,1.3769,-1.4124;5.01,-.5974,-1.1523;4.7583,.6419,-1.7371;1.3621,2.8702,-.5344;.204,-1.9963,-.5414;.1016,3.3818,.1081;-2.2204,-1.3043,-.6468;-4.383,-.7665,-1.0017;-3.2842,.0689,.7796;-5.6285,-.9103,-1.814;-2.1114,.9444,2.6605;4.2795,-2.0675,.243;3.4498,2.3312,-1.8905;-.3885,-.6725,.9355;5.8936,-1.1651,-1.416;5.4529,1.0484,-2.4637;2.1986,3.4832,-.1796;1.303,2.9345,-1.6239;-1.1961,-2.5296,-1.9044;.0242,4.4575,-.0387;.0678,3.1455,1.1701;-6.058,-1.9026,-1.6379;-6.3641,-.1558,-1.5382;-5.3976,-.8398,-2.8791;-2.3757,1.6254,3.4664;-1.8345,-.0307,3.0637;-1.2935,1.3568,2.0698; 0.2899213 0.1289334 0.1150801 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= 684 RedAO= T EigKep= 2.55D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 8.62D-07 NBFU= 682 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= 701 701 701 701 701 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84188596375 -2051.84188596 1 2.045522282247e+03 -1.062364926802e+04 3.628403340857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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 4.5826 270.56 0.0798 0.000 103 108 0.12126 104 105 0.63206 104 106 -0.26067 -2051.67347966 2 Singlet-A 4.8341 256.48 0.0298 0.000 104 105 0.28923 104 106 0.61674 104 107 -0.11419 3 Singlet-A 5.1036 242.93 0.0014 0.000 100 105 0.14774 101 105 0.51776 101 106 0.36800 101 107 0.17024 4 Singlet-A 5.1954 238.64 0.0004 0.000 104 106 0.12350 104 107 0.68309 5 Singlet-A 5.2610 235.67 0.2592 0.000 100 105 -0.14994 102 105 -0.25928 102 106 -0.19963 102 107 -0.11594 103 105 0.53123 103 106 0.13729 6 Singlet-A 5.2758 235.01 0.0141 0.000 99 105 -0.23746 99 106 -0.14741 100 105 0.49912 100 106 0.30996 101 105 -0.11954 103 105 0.19201 7 Singlet-A 5.4379 228.00 0.0114 0.000 101 105 -0.13845 101 107 0.53172 102 105 0.25011 103 105 0.17143 103 106 -0.14190 103 107 -0.15295 104 108 -0.13893 8 Singlet-A 5.4689 226.71 0.0613 0.000 99 105 -0.10804 101 105 -0.18504 101 107 0.35187 102 105 -0.26980 102 107 -0.15076 103 105 -0.22831 103 106 0.26735 104 108 0.26123 9 Singlet-A 5.6246 220.43 0.0058 0.000 99 107 -0.26389 100 106 0.12195 100 107 0.58889 103 106 0.12126 10 Singlet-A 5.6386 219.88 0.0226 0.000 96 105 -0.13151 100 107 -0.18196 102 105 0.29237 102 106 0.16569 103 105 0.13705 103 106 0.41666 103 107 -0.14589 104 108 0.26218 PT21431.900S 2022-03-29T07:49:10.000 -101.54419 -89.09573 -19.18575 -19.17743 -19.14093 -19.14017 -19.12322 -14.37987 -14.37045 -14.33881 -14.32867 -14.32690 -10.34407 -10.32599 -10.31742 -10.27675 -10.26984 -10.24422 -10.23639 -10.22484 -10.22458 -10.20152 -10.19563 -10.19056 -10.18427 -10.17015 -9.45896 -8.15629 -7.22325 -7.21387 -7.21368 -6.11968 -6.11863 -6.11703 -1.14825 -1.11970 -1.09557 -1.09154 -1.04420 -1.03377 -0.97807 -0.94524 -0.92318 -0.89883 -0.88546 -0.86064 -0.79799 -0.77957 -0.76954 -0.74511 -0.73714 -0.72058 -0.69750 -0.65968 -0.65676 -0.63550 -0.60783 -0.60580 -0.60303 -0.58062 -0.57115 -0.55339 -0.53634 -0.52461 -0.51561 -0.51111 -0.50465 -0.50266 -0.48579 -0.47892 -0.47609 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0.84565 0.84822 0.86341 0.86768 0.87378 0.87624 0.88296 0.88914 0.89513 0.90607 0.90842 0.91574 0.91963 0.92830 0.93626 0.94038 0.94865 0.95048 0.95577 0.96619 0.96924 0.97192 0.97944 0.98650 0.99192 0.99789 1.00339 1.01179 1.01331 1.02008 1.02661 1.03477 1.04232 1.04832 1.05002 1.06232 1.07050 1.07570 1.07833 1.08603 1.08924 1.09161 1.10425 1.10766 1.11462 1.11957 1.12342 1.13968 1.14017 1.15265 1.16340 1.16937 1.17544 1.18957 1.19166 1.20370 1.20775 1.21366 1.22900 1.23428 1.24027 1.24652 1.25333 1.26685 1.27100 1.28265 1.28668 1.29523 1.29929 1.30463 1.31577 1.33688 1.34249 1.34844 1.35843 1.36633 1.38909 1.39446 1.40161 1.41751 1.42822 1.43675 1.44484 1.46774 1.47340 1.48660 1.49207 1.51020 1.51354 1.53406 1.54124 1.54328 1.54719 1.55316 1.56331 1.56720 1.57300 1.57895 1.58571 1.58782 1.59720 1.60051 1.61441 1.62219 1.63053 1.63934 1.64555 1.65737 1.66735 1.67193 1.67302 1.68811 1.69312 1.69920 1.70218 1.70833 1.71612 1.72717 1.73282 1.73913 1.74405 1.75611 1.76048 1.77279 1.78384 1.79453 1.80003 1.80253 1.81809 1.83018 1.84264 1.84661 1.85560 1.87267 1.87653 1.88969 1.90057 1.90455 1.91593 1.91820 1.92551 1.93414 1.94557 1.95100 1.97290 1.98358 1.99066 2.00007 2.03115 2.03729 2.04238 2.05470 2.06034 2.08444 2.08549 2.09461 2.10980 2.11093 2.12259 2.13335 2.13772 2.14972 2.15603 2.19141 2.20011 2.21408 2.22156 2.22337 2.23813 2.24310 2.26289 2.26656 2.27636 2.30630 2.31452 2.33320 2.33995 2.35000 2.36342 2.37713 2.39951 2.41425 2.42526 2.42903 2.44296 2.46509 2.46632 2.47002 2.50143 2.51842 2.52588 2.52755 2.53135 2.53604 2.54443 2.54848 2.56575 2.56855 2.57340 2.58070 2.58266 2.59539 2.60768 2.61080 2.62235 2.65215 2.66428 2.68576 2.69512 2.69918 2.71009 2.72003 2.73497 2.73968 2.74445 2.75546 2.76464 2.76915 2.77137 2.77316 2.78975 2.79940 2.80896 2.81795 2.82028 2.82385 2.82955 2.83642 2.83935 2.84449 2.85216 2.85971 2.86922 2.87227 2.88644 2.89725 2.90824 2.92303 2.92754 2.93619 2.93674 2.94606 2.95171 2.95997 2.96403 3.00846 3.02001 3.03284 3.03788 3.04368 3.06243 3.07117 3.09021 3.11609 3.12541 3.13606 3.16342 3.19429 3.21030 3.22515 3.23456 3.23822 3.25791 3.26493 3.30348 3.33179 3.34184 3.34890 3.36940 3.38585 3.40017 3.41692 3.46782 3.50337 3.53309 3.54432 3.54593 3.57619 3.60515 3.63625 3.66316 3.67318 3.69837 3.74019 3.74265 3.79030 3.79554 3.82026 3.83588 3.84246 3.87251 3.89397 3.91533 3.93497 3.95451 3.96852 4.00909 4.02041 4.02972 4.05263 4.07672 4.08053 4.11259 4.14968 4.21317 4.26104 4.37764 4.41301 4.46952 4.52331 4.68543 4.76117 4.83339 4.94500 4.99282 5.02147 5.04062 5.05866 5.08749 5.09055 5.10820 5.10990 5.16794 5.21638 5.29792 5.31940 5.32984 5.39442 5.46712 5.79535 5.80279 5.83689 8.21129 9.83977 17.38320 17.43043 17.58522 23.58295 23.80799 23.82424 23.84268 23.86573 23.88633 23.88972 23.92684 23.93284 23.94500 23.97910 24.03660 24.07832 24.17742 26.03664 26.21301 26.65430 35.52583 35.57878 35.63743 35.70702 35.71679 49.88727 49.93986 49.95342 49.97224 50.02929 189.32591 215.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.009763 0.851459 -0.020057 -0.093144 -0.348819 -0.330586 -0.150020 -0.567811 -0.464536 -0.088206 -0.221638 -0.102314 -0.159150 0.124085 -0.076238 -0.046522 -0.517270 -0.424572 -0.089877 0.268161 -0.659519 0.246076 0.029573 0.047379 -0.585584 -0.262221 0.195970 0.182288 0.486613 0.168851 0.175177 0.205350 0.215374 0.411899 0.244541 0.252401 0.193180 0.178236 0.179294 0.191721 0.189290 0.180928 -0.00000 1.0312 7.3869 -4.3980 8.6586 -155.7095 -158.4541 -167.4736 27.9378 -11.9329 2.1933 4.8362 2.0916 -6.9278 27.9378 -11.9329 2.1933 102.0731 121.6409 -0.2423 3.3666 -24.6894 -110.8736 -33.8357 29.7359 -2.5773 -14.3172 -8015.6043 -2716.2929 -1762.4689 168.1154 19.7655 197.7681 25.1090 -107.9025 35.1162 -1918.3872 -1659.7258 -785.6372 -21.2155 -62.8266 56.1143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-03-29T00:00:00.000 0 Electronic spectrum triasulfuron CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.841886 RMSD=3.332e-09 PG=C01 [X(C14H16Cl1N5O5S1)] 0 1.6353483377 2.0972033695 1.5254011114 0 -1.9391775043 -0.3283367163 -1.6060337727 0 -1.4090484675 1.4943991589 0.6704179179 0 -2.5641154794 -1.3579580818 -2.4333516671 0 -1.5273337853 0.9286265241 -2.2358004938 0 -1.3406989699 -2.7612370356 0.1083223389 0 3.4262398505 1.0971170719 -1.4769516208 0 -0.4932343798 -0.9255483885 -0.9740144956 0 0.8816739191 -2.3346482674 0.2928562037 0 3.1237734955 -2.1763797626 0.7858225493 0 2.1124723125 -0.5879170685 -0.6519695784 0 4.4143714489 -0.4029823903 -0.1241379354 0 -2.9874612653 -0.0354720144 -0.1940441273 0 -2.6130603576 0.8918609315 0.7998816599 0 -4.193781636 -0.7299262566 -0.1234763745 0 -3.4993848274 1.1167366874 1.8577877993 0 -5.0619941169 -0.4974710912 0.9364689918 0 -4.7082730385 0.4271955586 1.9167676061 0 -1.0914623955 2.5993769465 1.5342502237 0 -0.3960842708 -2.0466318565 -0.184854506 0 0.2257815535 3.1806546609 1.0977682081 0 2.0796442234 -1.6715307131 0.1282349311 0 4.2745719019 -1.5027074178 0.6238227402 0 3.2997011774 0.0063505002 -0.7365650901 0 5.4824199015 -2.041385267 1.3186662496 0 2.257135717 1.5948239957 -2.1750996543 0 -4.4414497004 -1.4466116862 -0.895395912 0 -3.2506727712 1.8212675563 2.638938159 0 0.3513513684 -0.3517432148 -1.1086826847 0 -6.0007714568 -1.0341241572 0.9941197486 0 -5.3778556737 0.6171771453 2.7481552776 0 -1.8584183237 3.3751801471 1.4277905769 0 -1.0512139248 2.2709299412 2.5759538105 0 0.9165464967 -3.1562401319 0.8865980992 0 0.4004960126 4.1235212212 1.6126720429 0 0.2611616941 3.3303208922 0.0202093867 0 5.8206422072 -2.9448714353 0.7995836363 0 6.2916950105 -1.312223919 1.3170824315 0 5.2350853842 -2.327629459 2.3431993284 0 2.6023445221 2.486831206 -2.693073177 0 1.8989874314 0.8548348317 -2.8922528681 0 1.4683701352 1.8499024103 -1.4673698152 Gaussian 16 29-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6353,2.0972,1.5254;-1.9392,-.3283,-1.606;-1.409,1.4944,.6704;-2.5641,-1.358,-2.4334;-1.5273,.9286,-2.2358;-1.3407,-2.7612,.1083;3.4262,1.0971,-1.477;-.4932,-.9255,-.974;.8817,-2.3346,.2929;3.1238,-2.1764,.7858;2.1125,-.5879,-.652;4.4144,-.403,-.1241;-2.9875,-.0355,-.194;-2.6131,.8919,.7999;-4.1938,-.7299,-.1235;-3.4994,1.1167,1.8578;-5.062,-.4975,.9365;-4.7083,.4272,1.9168;-1.0915,2.5994,1.5342;-.3961,-2.0466,-.1849;.2258,3.1807,1.0978;2.0796,-1.6715,.1282;4.2746,-1.5027,.6238;3.2997,.0064,-.7366;5.4824,-2.0414,1.3187;2.2571,1.5948,-2.1751;-4.4414,-1.4466,-.8954;-3.2507,1.8213,2.6389;.3514,-.3517,-1.1087;-6.0008,-1.0341,.9941;-5.3779,.6172,2.7482;-1.8584,3.3752,1.4278;-1.0512,2.2709,2.576;.9165,-3.1562,.8866;.4005,4.1235,1.6127;.2612,3.3303,.0202;5.8206,-2.9449,.7996;6.2917,-1.3122,1.3171;5.2351,-2.3276,2.3432;2.6023,2.4868,-2.6931;1.899,.8548,-2.8923;1.4684,1.8499,-1.4674; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triasulfuron CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1330 A 1174 A 1174 1715 1330 104 104 2897.9331102097 42 42 42 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 -0.0521209798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.335388 0.000000 3.219118 2.964057 0.000000 6.726467 1.461206 4.370756 0.000000 5.051214 1.464984 2.963139 2.518415 0.000000 5.871066 3.035819 4.293141 3.150563 4.375481 0.000000 3.636150 5.553043 5.305567 6.544192 5.014193 6.334327 0.000000 4.462619 1.687265 3.065782 2.570057 2.469702 2.293339 4.439189 0.000000 4.661384 3.948199 4.477898 4.501066 4.779789 2.270456 4.624289 2.341131 0.000000 4.585401 5.896585 5.833902 6.586727 6.356419 4.553304 3.990916 4.212404 2.301103 0.000000 3.489765 4.170550 4.299518 5.063275 4.249307 4.150392 2.290397 2.647152 2.336371 2.369217 0.000000 4.085937 6.524505 6.176050 7.412404 6.444855 6.223844 2.248735 5.007990 4.047860 2.374576 2.368870 0.000000 5.373562 1.782802 2.362030 2.634898 2.688908 3.198913 6.638085 2.760753 4.526974 6.549108 5.150166 7.411280 0.000000 4.475288 2.780545 1.352575 3.939274 3.224208 3.929667 6.457495 3.308073 4.783367 6.505810 5.160259 7.205222 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6.022690 7.343995 7.185221 4.015492 4.505998 3.145610 3.914090 4.846426 2.699358 6.246336 1.089999 6.791180 6.255554 2.494721 8.376432 8.133946 4.666471 4.782681 5.559419 3.974463 2.421133 6.860846 6.404427 6.794141 1.787156 1.790498 0.000000 C14H16ClN5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4002,2.6555,-.6409;1.8876,-1.0408,1.3575;1.562,1.5074,-.1211;2.4011,-2.3495,1.7561;1.5907,-.053,2.3978;1.0792,-2.6475,-1.0881;-3.3145,.8362,1.8586;.3988,-1.2389,.5888;-1.0897,-1.9765,-1.0608;-3.3002,-1.4451,-1.416;-2.1585,-.5664,.4649;-4.4256,.0078,.0878;2.976,-.3699,.115;2.7041,.8786,-.4811;4.1109,-1.1052,-.2222;3.6205,1.3769,-1.4124;5.01,-.5974,-1.1523;4.7583,.6419,-1.7371;1.3621,2.8702,-.5344;.204,-1.9963,-.5414;.1016,3.3818,.1081;-2.2204,-1.3043,-.6468;-4.383,-.7665,-1.0017;-3.2842,.0689,.7796;-5.6285,-.9103,-1.814;-2.1114,.9444,2.6605;4.2795,-2.0675,.243;3.4498,2.3312,-1.8905;-.3885,-.6725,.9355;5.8936,-1.1651,-1.416;5.4529,1.0484,-2.4637;2.1986,3.4832,-.1796;1.303,2.9345,-1.6239;-1.1961,-2.5296,-1.9044;.0242,4.4575,-.0387;.0678,3.1455,1.1701;-6.058,-1.9026,-1.6379;-6.3641,-.1558,-1.5382;-5.3976,-.8398,-2.8791;-2.3757,1.6254,3.4664;-1.8345,-.0307,3.0637;-1.2935,1.3568,2.0698; 0.2899213 0.1289334 0.1150801 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= 1174 RedAO= T EigKep= 1.86D-06 NBF= 1174 NBsUse= 1171 1.00D-06 EigRej= 9.13D-07 NBFU= 1171 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= 1301 1301 1301 1301 1301 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.84660673772 -2051.97917081261 -0.132564074886 -2051.97562442661 0.003546386000 -2051.98197325410 -0.006348827489 -2051.98211976354 -0.000146509436 -2051.98213443515 -0.000014671617 -2051.98213653032 -0.000002095167 -2051.98213673961 -0.000000209296 -2051.98213676783 -0.000000028212 -2051.98213676924 -0.000000001418 -2051.98213676964 -0.000000000392 -2051.98213676977 -0.000000000135 -2051.98213677 12 2.044981751172e+03 -1.062419831392e+04 3.629352667018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321060444 LenY= 11319290214 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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0.78264 0.79038 0.79511 0.80064 0.80562 0.81230 0.81529 0.81941 0.82234 0.82911 0.83260 0.83920 0.84333 0.84925 0.85144 0.85536 0.85993 0.86912 0.87068 0.87873 0.88045 0.88587 0.88871 0.89535 0.89611 0.90267 0.91012 0.91163 0.91859 0.92261 0.92899 0.93568 0.93741 0.94538 0.94890 0.95615 0.95932 0.96550 0.97153 0.98222 0.98411 0.98716 0.99088 0.99691 1.00247 1.00631 1.00968 1.01543 1.02140 1.02372 1.03067 1.03230 1.03409 1.03955 1.04210 1.04684 1.05281 1.05449 1.05828 1.06549 1.06800 1.07330 1.07471 1.07714 1.08242 1.08494 1.09335 1.10003 1.10378 1.10572 1.11099 1.11275 1.11702 1.12076 1.12511 1.13170 1.13859 1.14173 1.14536 1.14867 1.15272 1.15910 1.16422 1.17251 1.17313 1.17496 1.17967 1.18364 1.18965 1.19283 1.19347 1.19772 1.20868 1.21084 1.21517 1.21627 1.21712 1.22390 1.22702 1.22995 1.23398 1.24251 1.24351 1.24908 1.25354 1.25766 1.26148 1.26442 1.26875 1.26935 1.27800 1.28103 1.29185 1.29637 1.29739 1.29982 1.30390 1.30641 1.30880 1.31476 1.31974 1.32159 1.32847 1.33411 1.33474 1.33935 1.34253 1.34797 1.35246 1.35788 1.36033 1.36592 1.36947 1.37441 1.37956 1.38570 1.38885 1.39201 1.39587 1.39679 1.40344 1.40927 1.41039 1.41504 1.42441 1.42958 1.43198 1.43721 1.44171 1.44927 1.45444 1.45552 1.46343 1.46577 1.46870 1.48137 1.48362 1.49052 1.49642 1.50019 1.50609 1.51610 1.52491 1.53146 1.53422 1.53780 1.54283 1.54463 1.54924 1.56006 1.56266 1.56761 1.57323 1.57642 1.58938 1.59491 1.60064 1.61007 1.61497 1.61742 1.63683 1.63756 1.64606 1.64646 1.65487 1.66085 1.66912 1.67769 1.68167 1.68889 1.69799 1.70168 1.70882 1.71888 1.72823 1.73470 1.74040 1.74806 1.75350 1.76644 1.77060 1.77729 1.79712 1.80283 1.80845 1.81707 1.82100 1.82783 1.83994 1.84603 1.85056 1.86222 1.87417 1.88202 1.89378 1.90351 1.91557 1.91846 1.92050 1.92968 1.93504 1.94126 1.94892 1.95687 1.96737 1.96883 1.97855 1.98466 1.98927 1.99405 2.00588 2.01257 2.01475 2.02050 2.03163 2.03375 2.04440 2.04959 2.06159 2.06307 2.06993 2.07690 2.08993 2.09274 2.09934 2.10379 2.11101 2.11586 2.12069 2.12304 2.13052 2.14084 2.14760 2.15112 2.16229 2.17401 2.18621 2.19051 2.19817 2.21087 2.22304 2.23412 2.23919 2.24070 2.24448 2.26347 2.27706 2.28441 2.29382 2.30324 2.30539 2.32145 2.32548 2.33599 2.34411 2.35427 2.36331 2.36718 2.37139 2.38123 2.39783 2.41099 2.42063 2.42451 2.42710 2.43504 2.44397 2.45379 2.46581 2.47570 2.47868 2.48671 2.49051 2.50551 2.51516 2.52449 2.53213 2.54549 2.55721 2.55894 2.57361 2.59297 2.60516 2.60975 2.62972 2.65194 2.65890 2.66236 2.67904 2.69368 2.70853 2.71853 2.74502 2.75352 2.75749 2.75988 2.76910 2.77659 2.78959 2.79429 2.80217 2.80431 2.81159 2.81248 2.82577 2.83573 2.83983 2.84618 2.84929 2.86161 2.86637 2.87917 2.88341 2.89044 2.89221 2.89759 2.90823 2.91031 2.92099 2.92328 2.93479 2.93768 2.94131 2.94472 2.95403 2.95912 2.96445 2.96751 2.98030 2.98434 2.99120 3.00564 3.01742 3.02137 3.02569 3.02928 3.04050 3.04680 3.06518 3.07106 3.07958 3.08672 3.09253 3.10072 3.12336 3.12819 3.13467 3.14079 3.15325 3.16346 3.17220 3.18450 3.18934 3.20101 3.22117 3.22803 3.22941 3.23365 3.24320 3.24863 3.25390 3.25946 3.26291 3.27013 3.29368 3.29731 3.30179 3.30496 3.30996 3.31562 3.32879 3.33609 3.34140 3.34839 3.35834 3.36162 3.37359 3.38228 3.38823 3.39147 3.39961 3.40782 3.41854 3.43167 3.43284 3.43998 3.44720 3.44899 3.46119 3.47235 3.48550 3.49329 3.49553 3.50474 3.51051 3.51740 3.52918 3.53057 3.53713 3.55059 3.55618 3.56395 3.58319 3.58544 3.59513 3.59733 3.60213 3.60692 3.62279 3.62809 3.63151 3.63267 3.64419 3.65296 3.65532 3.66354 3.66990 3.67749 3.68075 3.69242 3.69463 3.69736 3.70810 3.71447 3.72361 3.72657 3.73045 3.73443 3.74954 3.76101 3.77275 3.77636 3.78409 3.80284 3.81423 3.81609 3.83287 3.84345 3.85156 3.86823 3.87331 3.89814 3.90440 3.91822 3.92926 3.93246 3.93473 3.94688 3.96027 3.96887 3.97764 3.98645 3.99323 4.00397 4.02879 4.03653 4.04658 4.05989 4.07393 4.07979 4.09623 4.12124 4.13662 4.14856 4.15678 4.16442 4.16565 4.17798 4.17878 4.18751 4.19441 4.20382 4.21360 4.21750 4.22405 4.23189 4.24136 4.25246 4.26047 4.27433 4.28983 4.29597 4.29941 4.30443 4.30863 4.31701 4.32165 4.33279 4.33986 4.34189 4.35138 4.36790 4.37038 4.38302 4.39368 4.40633 4.41086 4.42341 4.42465 4.43096 4.43663 4.44672 4.45225 4.46469 4.46887 4.47486 4.48359 4.49892 4.51262 4.51289 4.52490 4.54013 4.55528 4.55550 4.56154 4.56763 4.57484 4.58286 4.58644 4.60169 4.61227 4.61968 4.62457 4.62744 4.65488 4.66231 4.66392 4.66527 4.67663 4.69361 4.69640 4.72900 4.74020 4.75145 4.76246 4.77019 4.78383 4.78731 4.80928 4.83902 4.90341 4.91646 4.92319 4.93535 4.94521 4.94848 4.96085 4.97589 4.98080 5.00011 5.01851 5.03593 5.04031 5.04640 5.06388 5.08780 5.10571 5.11569 5.12095 5.13766 5.15944 5.16260 5.17624 5.21389 5.21926 5.22967 5.23693 5.25414 5.26045 5.26750 5.27520 5.28784 5.30379 5.31026 5.31450 5.31561 5.34101 5.34672 5.35813 5.36494 5.36831 5.39316 5.41554 5.42457 5.44371 5.45341 5.46378 5.49649 5.50379 5.53144 5.54027 5.56344 5.57596 5.58915 5.62682 5.64482 5.64658 5.66475 5.67241 5.67912 5.70060 5.70199 5.72924 5.73959 5.75260 5.75559 5.76281 5.77669 5.78338 5.82741 5.85817 5.86789 5.87181 5.88445 5.90421 5.92620 5.93662 5.95681 5.97174 5.98105 5.99573 6.00796 6.05288 6.09036 6.12735 6.16384 6.19932 6.21813 6.26942 6.29853 6.34969 6.38843 6.40625 6.50129 6.51503 6.60362 6.62831 6.66466 6.72112 6.85713 6.86436 6.97755 7.03192 7.08440 7.11384 7.14046 7.14686 7.16472 7.16648 7.16934 7.20213 7.24784 7.25164 7.26720 7.27968 7.30305 7.30396 7.31777 7.32751 7.34528 7.34838 7.36395 7.37315 7.37782 7.38894 7.40833 7.41419 7.42565 7.43487 7.44539 7.46407 7.46736 7.49772 7.51385 7.54164 7.57170 7.58567 7.62649 7.62711 7.63870 7.67248 7.74629 7.80342 7.83109 7.85203 7.88061 7.88433 7.90408 7.92200 7.92972 7.93963 7.94127 7.97596 7.99367 8.00424 8.03867 8.06526 8.10697 8.11317 8.15292 8.16998 8.20085 8.24293 8.24596 8.28687 8.29595 8.31812 8.37502 8.41778 8.45182 8.48623 8.52071 8.61178 9.19953 9.36363 10.12773 10.30124 10.31955 10.37000 10.41005 10.44190 10.48646 10.50628 10.54452 10.58296 10.64679 10.67890 10.68551 10.71854 10.72786 10.75840 10.91168 10.99242 11.06039 11.17709 11.21689 11.28031 11.31995 11.47531 11.52015 11.80070 14.35093 14.35772 14.38453 14.40351 14.40888 14.41384 14.44458 14.45722 14.47085 14.48233 14.49526 14.50656 14.52133 14.54072 14.55819 14.57338 14.66307 14.67719 14.79016 14.87120 15.01926 15.03018 15.09651 15.10351 15.13870 17.88577 17.99577 18.26655 24.02134 24.17210 24.30099 24.42185 24.51185 24.91738 24.96315 25.04199 25.17037 25.18674 25.25603 25.33289 25.39224 25.77538 26.33036 26.55131 27.84189 35.99242 36.15292 36.30067 36.30385 36.43655 50.09258 50.19218 50.27859 50.28692 50.48144 190.23401 216.18864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.331450 0.957410 -0.525838 -0.578813 -0.589853 -0.804762 -0.649434 -0.626577 -0.980320 -1.011923 -0.843046 -1.019866 -0.164847 0.616343 0.070594 -0.292774 -0.268454 -0.234983 0.536773 1.348942 -0.782319 1.479685 0.703620 1.266425 -0.340561 -0.256642 0.175058 0.159766 0.433437 0.160106 0.157471 0.188079 0.209939 0.276260 0.198548 0.220710 0.179059 0.161990 0.167898 0.169642 0.195918 0.268790 -0.00000 0.7412 7.3138 -4.1606 8.4470 -155.0945 -157.6085 -166.3792 27.1374 -11.6496 2.2881 4.5996 2.0855 -6.6851 27.1374 -11.6496 2.2881 94.0832 117.2149 2.4459 3.2026 -23.4277 -106.4724 -34.0712 29.2738 -0.7390 -14.5766 -8002.3956 -2706.7322 -1753.2647 160.0854 24.2956 187.3593 21.2753 -103.0774 34.1351 -1910.6637 -1653.0463 -781.8416 -19.8096 -58.4364 52.9178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-03-29T00:00:00.000 0 Single Point triasulfuron CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.9821368 RMSD=3.827e-09 Dipole=-0.0569213,2.1330076,2.5478316 Quadrupole=0.0227774,4.8962768,-4.9190541,-15.650681,-15.132952,2.5190022 PG=C01 [X(C14H16Cl1N5O5S1)] 0 1.6353483377 2.0972033695 1.5254011114 0 -1.9391775043 -0.3283367163 -1.6060337727 0 -1.4090484675 1.4943991589 0.6704179179 0 -2.5641154794 -1.3579580818 -2.4333516671 0 -1.5273337853 0.9286265241 -2.2358004938 0 -1.3406989699 -2.7612370356 0.1083223389 0 3.4262398505 1.0971170719 -1.4769516208 0 -0.4932343798 -0.9255483885 -0.9740144956 0 0.8816739191 -2.3346482674 0.2928562037 0 3.1237734955 -2.1763797626 0.7858225493 0 2.1124723125 -0.5879170685 -0.6519695784 0 4.4143714489 -0.4029823903 -0.1241379354 0 -2.9874612653 -0.0354720144 -0.1940441273 0 -2.6130603576 0.8918609315 0.7998816599 0 -4.193781636 -0.7299262566 -0.1234763745 0 -3.4993848274 1.1167366874 1.8577877993 0 -5.0619941169 -0.4974710912 0.9364689918 0 -4.7082730385 0.4271955586 1.9167676061 0 -1.0914623955 2.5993769465 1.5342502237 0 -0.3960842708 -2.0466318565 -0.184854506 0 0.2257815535 3.1806546609 1.0977682081 0 2.0796442234 -1.6715307131 0.1282349311 0 4.2745719019 -1.5027074178 0.6238227402 0 3.2997011774 0.0063505002 -0.7365650901 0 5.4824199015 -2.041385267 1.3186662496 0 2.257135717 1.5948239957 -2.1750996543 0 -4.4414497004 -1.4466116862 -0.895395912 0 -3.2506727712 1.8212675563 2.638938159 0 0.3513513684 -0.3517432148 -1.1086826847 0 -6.0007714568 -1.0341241572 0.9941197486 0 -5.3778556737 0.6171771453 2.7481552776 0 -1.8584183237 3.3751801471 1.4277905769 0 -1.0512139248 2.2709299412 2.5759538105 0 0.9165464967 -3.1562401319 0.8865980992 0 0.4004960126 4.1235212212 1.6126720429 0 0.2611616941 3.3303208922 0.0202093867 0 5.8206422072 -2.9448714353 0.7995836363 0 6.2916950105 -1.312223919 1.3170824315 0 5.2350853842 -2.327629459 2.3431993284 0 2.6023445221 2.486831206 -2.693073177 0 1.8989874314 0.8548348317 -2.8922528681 0 1.4683701352 1.8499024103 -1.4673698152