Gaussian 16 GINC-GANDULLAS APULGAR Optimization thifensulfuron_methyl CONF31 octanol EM64L-G16RevC.01 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 100 100 644 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C12H13N5O6S2)] C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 374.2882999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6914,-1.7208,-.1695;-3.6321,2.0684,.26;-2.2727,-2.7917,.6085;-1.5164,-1.886,-1.5948;-1.4598,2.792,-1.362;-.8022,-1.0188,2.5596;-.3725,.8385,-1.4739;3.4125,-.7691,-2.1115;-.1718,-1.3803,.4081;1.3255,-.5415,1.9761;3.445,.2489,1.7089;2.3155,-.6978,-.1206;4.4908,.1442,-.3946;-2.6464,-.2731,.1795;-2.4142,.9985,-.2895;-3.8082,-.3734,.977;-4.4387,.8282,1.0966;.0491,-.993,1.7011;-1.3035,1.5065,-1.1059;2.3952,-.3283,1.1498;4.4708,.4665,.8904;3.3908,-.4382,-.8453;5.6869,1.0949,1.4702;-.4315,3.4431,-2.1118;2.2719,-1.4126,-2.6832;-4.1601,-1.2825,1.4387;.5806,-1.2317,-.2761;-5.3441,1.0368,1.6463;6.3022,.3247,1.9416;6.2867,1.5761,.7015;5.4252,1.8172,2.2409;-.319,2.9976,-3.0998;-.7497,4.4761,-2.2161;.5215,3.4091,-1.5844;2.0576,-2.36,-2.1886;2.5356,-1.6057,-3.7193;1.3942,-.768,-2.6536;1.4643,-.2491,2.9354; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3369086/Gau-17138.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3369086/" 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 thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4457 1.4455 1.6609 1.7692 1.7117 1.6996 1.3201 1.4296 1.2092 1.2034 1.3088 1.429 1.3678 1.0278 1.3816 1.3683 1.0124 1.3221 1.3302 1.3254 1.3225 1.325 1.3238 1.375 1.4127 1.4691 1.3623 1.0787 1.0795 1.4866 1.0926 1.0873 1.0882 1.0896 1.0859 1.0898 1.09 1.0864 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.6501 109.4265 106.4349 104.809 110.6934 104.9215 92.2698 117.3945 119.1881 122.317 117.9005 118.0409 130.7653 114.1772 114.8382 115.0591 114.9411 115.129 126.7507 119.8114 113.396 110.389 120.0149 129.5638 111.5648 124.7409 123.6943 112.3796 120.5114 127.1085 123.459 121.0711 115.4638 124.9465 110.7907 124.2572 115.6843 119.2337 125.0818 124.6549 117.387 117.9493 119.603 115.2668 125.13 109.3269 111.2591 111.1039 107.8416 107.3208 109.8511 111.3202 105.8388 111.1611 109.401 109.6212 109.4118 111.5175 105.5411 111.4593 109.019 110.0922 109.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -58.8818 136.4577 171.6367 6.9761 54.9753 -109.6852 176.5936 -5.9258 -51.8948 125.5858 60.6509 -121.8685 -0.2314 -178.3545 0.2858 -179.9439 -1.2497 177.9211 60.9332 179.7088 -61.5881 -0.3299 179.5292 -60.39 -178.6343 63.0973 9.0148 -170.0942 173.6548 -5.4541 -174.1198 5.0122 0.1337 179.2657 173.018 -6.8059 -1.2051 178.971 -179.1423 0.6699 -0.2094 -179.1047 179.2669 -0.5391 179.7698 -0.0744 -0.3169 178.5727 -179.38 0.4702 177.7451 -4.3631 0.1269 178.0186 -177.7167 2.3437 0.084 -179.8556 -3.1895 175.9881 179.0929 -1.7295 -0.2603 179.988 179.6801 -0.0717 83.2279 -157.7698 -35.0367 -95.7434 23.2589 145.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 644 A 1032 669 2742.7735565198 38 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= 644 RedAO= T EigKep= 1.12D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.48D-07 NBFU= 643 Berny optimization. local minimum Step number 37 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00327 0.00383 0.00581 0.01200 0.01286 0.01308 0.01534 0.01594 0.01793 0.01908 0.01931 0.01991 0.02196 0.02228 0.02378 0.02453 0.02634 0.02648 0.02716 0.02835 0.03507 0.03791 0.04774 0.05536 0.06375 0.07301 0.07637 0.08780 0.10237 0.10285 0.10656 0.10756 0.11136 0.11527 0.13844 0.14540 0.15759 0.15821 0.15945 0.15988 0.15997 0.16003 0.16020 0.16028 0.16045 0.16070 0.16129 0.16204 0.19946 0.21843 0.22288 0.22647 0.23346 0.24128 0.24432 0.24908 0.24936 0.24973 0.24994 0.25073 0.25115 0.25255 0.25818 0.27046 0.28117 0.28579 0.30205 0.32095 0.33898 0.34254 0.34516 0.34761 0.34842 0.34853 0.34923 0.35012 0.35127 0.35265 0.35319 0.36110 0.36195 0.36409 0.38014 0.40938 0.41685 0.42424 0.43427 0.44272 0.45571 0.47830 0.50086 0.50906 0.51812 0.55242 0.55379 0.58699 0.59949 0.60419 0.61152 0.61566 0.62700 0.67811 0.89149 0.93692 0.98169 1.01859 1.05117 -1.29530104e-07 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 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 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 2.75732 2.76014 3.18092 3.38473 3.28494 3.25289 2.52809 2.73910 2.30413 2.29332 2.50095 2.74519 2.60904 1.94854 2.62948 2.60908 1.91729 2.51950 2.53826 2.52211 2.51676 2.52698 2.52446 2.61456 2.68063 2.78407 2.58361 2.04059 2.04291 2.82282 2.07124 2.05954 2.06176 2.06125 2.05508 2.06165 2.06141 2.05570 2.05892 2.08053 1.90417 1.86043 1.81761 1.94025 1.84817 1.60610 2.03258 2.06855 2.14426 2.02170 2.04109 2.28834 1.98155 2.01238 2.00466 2.00444 2.00738 2.21290 2.07785 1.99220 1.91566 2.10919 2.25812 1.94889 2.16234 2.17192 1.96192 2.09385 2.22740 2.16273 2.10495 2.01551 2.16657 1.94673 2.16986 2.02178 2.07370 2.18767 2.17589 2.04814 2.05894 2.08349 2.01340 2.18629 1.89897 1.93565 1.93233 1.88882 1.87904 1.92738 1.92066 1.83540 1.91985 1.93164 1.92327 1.93136 1.92589 1.82610 1.92571 1.92385 1.93079 1.92907 -1.08694 2.47717 2.95702 0.23794 0.90944 -1.80964 3.02806 -0.13857 -0.96166 2.15490 1.00181 -2.16482 -0.00296 -3.12377 0.00488 3.13987 -0.00338 3.13111 1.06162 -3.14068 -1.06054 -0.00024 3.13993 -1.05648 -3.12555 1.08251 0.22114 -2.92124 2.93587 -0.20651 -3.05200 0.09036 0.04066 -3.10017 3.09544 -0.03777 0.00347 -3.12974 -3.13031 0.00227 0.00519 -3.11406 3.12548 -0.00686 -3.13845 0.00471 -0.00703 3.11209 -3.13836 0.00172 3.11807 -0.04660 0.00046 3.11897 -3.11644 0.03413 0.00318 -3.12943 -0.02627 3.10820 3.14063 -0.00809 -0.00541 -3.13978 3.12715 -0.00722 1.45000 -2.75758 -0.61167 -1.67079 0.40482 2.55073 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 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-0.00046 -0.00048 -0.00039 -0.00042 -0.00002 -0.00000 -0.00000 0.00001 -0.00017 -0.00015 -0.00016 -0.00019 -0.00018 -0.00019 2.75733 2.76015 3.18095 3.38475 3.28494 3.25290 2.52809 2.73910 2.30413 2.29332 2.50096 2.74519 2.60905 1.94853 2.62947 2.60909 1.91729 2.51951 2.53827 2.52210 2.51676 2.52699 2.52446 2.61456 2.68063 2.78406 2.58360 2.04059 2.04291 2.82282 2.07124 2.05954 2.06177 2.06125 2.05508 2.06165 2.06142 2.05570 2.05891 2.08054 1.90416 1.86042 1.81761 1.94026 1.84816 1.60609 2.03257 2.06854 2.14421 2.02168 2.04109 2.28835 1.98152 2.01239 2.00465 2.00443 2.00737 2.21289 2.07785 1.99220 1.91566 2.10920 2.25810 1.94889 2.16233 2.17192 1.96192 2.09385 2.22740 2.16272 2.10493 2.01554 2.16657 1.94674 2.16985 2.02177 2.07370 2.18768 2.17590 2.04813 2.05894 2.08348 2.01340 2.18631 1.89897 1.93565 1.93232 1.88883 1.87904 1.92738 1.92066 1.83540 1.91985 1.93164 1.92326 1.93137 1.92589 1.82610 1.92571 1.92386 1.93077 1.92909 -1.08708 2.47722 2.95686 0.23797 0.90927 -1.80961 3.02839 -0.13831 -0.96131 2.15517 1.00216 -2.16455 -0.00296 -3.12372 0.00489 3.13986 -0.00340 3.13106 1.06155 -3.14075 -1.06061 -0.00039 3.13980 -1.05637 -3.12545 1.08258 0.22140 -2.92095 2.93593 -0.20642 -3.05180 0.09053 0.04065 -3.10021 3.09514 -0.03806 0.00338 -3.12981 -3.13024 0.00232 0.00520 -3.11408 3.12539 -0.00693 -3.13840 0.00475 -0.00706 3.11209 -3.13837 0.00173 3.11799 -0.04674 0.00045 3.11891 -3.11636 0.03420 0.00320 -3.12943 -0.02672 3.10772 3.14023 -0.00851 -0.00542 -3.13978 3.12715 -0.00721 1.44983 -2.75773 -0.61183 -1.67098 0.40464 2.55054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001642 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.167988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6833 1.7911 1.7383 1.7214 1.3378 1.4495 1.2193 1.2136 1.3234 1.4527 1.3806 1.0311 1.3915 1.3807 1.0146 1.3333 1.3432 1.3346 1.3318 1.3372 1.3359 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.0961 1.0899 1.091 1.0908 1.0875 1.091 1.0909 1.0878 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.2056 109.1008 106.5945 104.1414 111.168 105.8925 92.0225 116.4585 118.5192 122.857 115.835 116.946 131.1122 113.5343 115.301 114.8587 114.846 115.0144 126.7897 119.0519 114.1446 109.759 120.8474 129.3806 111.6633 123.8929 124.4416 112.4096 119.9688 127.6203 123.9151 120.6045 115.4804 124.1353 111.5393 124.324 115.8396 118.8142 125.3442 124.6695 117.3499 117.9688 119.3751 115.3595 125.2653 108.803 110.9046 110.7142 108.2212 107.6611 110.4306 110.0455 105.1608 109.9994 110.6748 110.195 110.6591 110.3455 104.628 110.335 110.2287 110.6261 110.5277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 -62.2768 141.9316 169.4245 13.6329 52.1069 -103.6848 173.495 -7.9393 -55.099 123.4667 57.3993 -124.0349 -0.1695 -178.9789 0.2795 179.9012 -0.1935 179.3994 60.8266 -179.9479 -60.7647 -0.014 179.9049 -60.5316 -179.0808 62.0231 12.6707 -167.3747 168.213 -11.8324 -174.8666 5.1772 2.3295 -177.6268 177.3554 -2.1641 0.199 -179.3206 -179.3537 0.1303 0.2976 -178.4223 179.0767 -0.3932 -179.8198 0.27 -0.4027 178.3099 -179.815 0.0983 178.6524 -2.67 0.0264 178.7039 -178.5591 1.9554 0.1822 -179.3033 -1.505 178.0869 179.9446 -0.4635 -0.3097 -179.896 179.1724 -0.4138 83.0788 -157.9978 -35.0461 -95.7292 23.1943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449310883 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6914,-1.7208,-.1695;-3.6321,2.0684,.2599;-2.2727,-2.7917,.6085;-1.5164,-1.886,-1.5948;-1.4598,2.792,-1.362;-.8022,-1.0188,2.5596;-.3725,.8385,-1.4739;3.4126,-.7691,-2.1114;-.1718,-1.3803,.4081;1.3255,-.5415,1.9761;3.445,.2489,1.7089;2.3155,-.6978,-.1206;4.4908,.1443,-.3946;-2.6464,-.2731,.1795;-2.4142,.9985,-.2895;-3.8082,-.3734,.977;-4.4387,.8282,1.0966;.0491,-.9931,1.7011;-1.3035,1.5065,-1.1059;2.3952,-.3283,1.1498;4.4708,.4665,.8904;3.3908,-.4382,-.8453;5.6869,1.0949,1.4702;-.4315,3.4431,-2.1118;2.2719,-1.4126,-2.6832;-4.1601,-1.2825,1.4387;.5807,-1.2317,-.2761;-5.3441,1.0368,1.6463;6.3022,.3247,1.9416;6.2867,1.5761,.7015;5.4252,1.8172,2.2409;-.319,2.9976,-3.0998;-.7496,4.4761,-2.2161;.5215,3.4091,-1.5844;2.0576,-2.36,-2.1886;2.5356,-1.6057,-3.7193;1.3942,-.768,-2.6537;1.4642,-.2491,2.9354; 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0.3084233 0.1336353 0.1234867 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 38 MxSgA2= 38. 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 -1.79821221e-01 2.59265476e+00 -1.47426081e+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 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002653805 0.007841124 0.003594108 -0.005009308 0.015213146 -0.000319695 -0.006079791 -0.013526250 0.007416411 0.002881175 -0.003931185 -0.017190360 -0.005052762 0.012318203 -0.000601684 -0.011200839 0.000679142 0.014482461 0.014873585 -0.008217377 -0.006286193 0.006754885 -0.000044368 -0.010863513 0.005072529 -0.004079558 -0.003744015 -0.000319225 0.000917562 0.005707593 0.000699637 0.003447219 0.012195189 -0.008756796 -0.004705062 -0.004437261 0.010301043 0.002503580 -0.006887688 -0.003362047 -0.001957550 0.001478574 0.007550011 0.000269294 -0.004912503 -0.002593820 -0.005565268 0.002474167 -0.007762675 -0.002465089 0.005739691 0.005773838 0.000354105 -0.004668631 -0.008870136 -0.005883286 0.007365907 -0.001165206 -0.000853272 0.000391472 0.007958237 0.004299822 0.003766273 -0.000960788 0.000101930 0.002037810 0.003846020 0.002683951 0.001551340 0.007453024 0.007131052 -0.006482279 -0.009664791 -0.005582548 -0.006861547 0.001083072 -0.001339894 -0.000081496 0.000725613 0.001393787 -0.002442952 -0.000875244 0.000575825 0.000542400 0.000789667 -0.002150644 0.000830356 0.000685450 0.000500771 -0.001876867 -0.001167727 0.001059085 0.001482869 -0.000880664 -0.002426249 -0.000464638 -0.001509566 0.001351185 0.000504824 0.000522964 -0.001786798 0.001870774 0.000528522 -0.000350423 0.002173034 0.001735037 0.000263537 -0.001307907 -0.000481097 0.001713903 0.001803549 -0.000868020 0.000246601 0.002020428 0.017190360 0.005498133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1987.02602398082 -1987.02602563785 -0.000001657038 -1987.02602560307 0.000000034788 -1987.02602566525 -0.000000062185 -1987.02602566581 -0.000000000564 -1987.02602566588 -0.000000000068 -1987.02602566603 -0.000000000150 -1987.02602566606 -0.000000000024 -1987.02602566620 -0.000000000144 -1987.02602567 9 1.981427672209e+03 -1.013400775877e+04 3.437337850290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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) PT126793.400S Sat Apr 2 06:12:01 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.774930 -0.185717 -0.214234 -0.256973 -0.113515 -0.314664 -0.293848 -0.162259 -0.565140 -0.428052 -0.113084 -0.287898 -0.224487 -0.932997 0.344567 0.625435 -0.395426 0.235193 -0.040629 0.166364 0.131471 0.256706 -0.575992 -0.188627 -0.239606 0.194888 0.492587 0.221547 0.195297 0.177369 0.175303 0.188261 0.183723 0.189822 0.184658 0.186313 0.200981 0.407735 -0.00000 -89.10262 -88.91298 -19.18909 -19.18597 -19.14573 -19.14524 -19.13485 -19.12731 -14.38284 -14.37474 -14.34057 -14.33043 -14.32796 -10.34755 -10.33450 -10.32733 -10.31939 -10.27805 -10.24915 -10.24444 -10.22870 -10.22686 -10.22286 -10.20819 -10.17119 -8.16295 -7.99862 -6.12618 -6.12519 -6.12407 -5.96139 -5.95743 -5.95504 -1.15433 -1.13246 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1.66587 1.67016 1.67369 1.68404 1.68601 1.70220 1.71001 1.71586 1.72317 1.73061 1.73885 1.75057 1.75454 1.76164 1.77841 1.78105 1.78947 1.79373 1.79722 1.81373 1.81866 1.82645 1.84599 1.84997 1.85815 1.87001 1.89194 1.91149 1.91626 1.92545 1.92915 1.94029 1.95373 1.96846 1.97681 1.98557 2.01136 2.02787 2.03837 2.05199 2.06121 2.06556 2.07166 2.08444 2.10111 2.11326 2.12107 2.12537 2.12858 2.14517 2.15035 2.15847 2.17405 2.18569 2.19748 2.21055 2.22570 2.24870 2.26072 2.27996 2.30425 2.34025 2.35318 2.38406 2.40371 2.41709 2.43115 2.43667 2.45249 2.46070 2.46396 2.49758 2.51129 2.51707 2.52257 2.52761 2.53505 2.53904 2.54653 2.55132 2.55997 2.57011 2.57915 2.59359 2.59729 2.60622 2.61370 2.64306 2.66293 2.67023 2.69214 2.70634 2.71568 2.71730 2.73893 2.75660 2.76090 2.76696 2.77166 2.78037 2.80218 2.80769 2.81980 2.82218 2.82506 2.82910 2.84424 2.85139 2.85910 2.86363 2.87457 2.88704 2.89923 2.90878 2.91335 2.91791 2.92741 2.93407 2.94508 2.95334 2.95925 2.97790 2.99529 3.01069 3.02463 3.02885 3.03796 3.03980 3.04795 3.06367 3.08817 3.11462 3.12075 3.14501 3.15868 3.18822 3.20788 3.21108 3.22996 3.23211 3.25851 3.31023 3.33394 3.34058 3.35875 3.36744 3.39092 3.40617 3.43422 3.47164 3.50136 3.53943 3.54710 3.56426 3.59753 3.59972 3.63013 3.65738 3.68232 3.70249 3.73776 3.78276 3.79178 3.80023 3.81648 3.84546 3.86416 3.89131 3.92102 3.92889 3.94360 3.96666 3.98122 3.99887 4.01556 4.05847 4.07374 4.10568 4.11067 4.13985 4.36499 4.40794 4.41360 4.45720 4.52181 4.67531 4.75784 4.93793 4.98484 5.00524 5.01406 5.03873 5.06925 5.08407 5.08881 5.09830 5.11130 5.16251 5.20764 5.28377 5.29584 5.31471 5.32813 5.35040 5.38712 5.65473 5.79820 5.83466 5.92290 7.98708 8.20073 17.26735 17.36915 17.42911 17.45117 17.52555 17.57732 23.57282 23.79730 23.80144 23.83973 23.85948 23.86830 23.88879 23.91832 23.93133 23.97639 24.02157 24.13046 35.51725 35.57215 35.63298 35.70413 35.71200 49.88387 49.89586 49.92453 49.95190 50.01501 50.03803 189.15722 189.31468 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.687888 -0.233271 -0.218597 -0.260612 -0.117807 -0.312551 -0.285907 -0.175969 -0.483558 -0.433817 -0.104613 -0.270760 -0.214656 -0.860923 0.495611 0.623158 -0.344608 0.206749 -0.233953 0.158990 0.120661 0.238327 -0.570379 -0.179170 -0.233588 0.199164 0.467713 0.226480 0.196923 0.178822 0.176562 0.190660 0.185877 0.190972 0.186947 0.188247 0.205059 0.409930 -0.00000 -7.76953627e-02 2.70132715e+00 -1.43188085e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1975 6.8661 -3.6395 7.7735 -139.4302 -159.4128 -160.9603 14.7722 -1.6603 0.0893 13.8376 -6.1450 -7.6925 14.7722 -1.6603 0.0893 129.9856 122.1552 19.6660 -32.1038 -12.7703 -108.1998 -30.2462 20.8536 5.1072 14.5115 -7230.1719 -2367.8021 -1756.5532 55.1052 93.4889 110.2770 30.9056 -85.7649 21.0381 -1824.1917 -1588.6176 -752.1143 -46.7013 -1.0617 40.6577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1987.0260257 3.388E-9 7.452E-6 9.4714024,-4.0208248,-5.4505775,-10.8408484,4.019373,-0.6238598 C01 [X(C12H13N5O6S2)] 0.2024652 3.0515463 -0.0236757 0.000001826 0.000006040 0.000008637 -0.000001749 0.000008968 -0.000003121 -0.000010948 -0.000010318 0.000008348 0.000003836 -0.000004726 -0.000010362 -0.000006648 0.000004361 -0.000000853 0.000003235 0.000007685 -0.000002913 -0.000009418 0.000010221 -0.000002487 0.000002311 0.000004816 -0.000000800 0.000007181 0.000026341 0.000006863 -0.000005240 0.000012167 -0.000000468 -0.000001893 0.000006331 -0.000003893 0.000008186 0.000002423 -0.000003727 -0.000004282 -0.000005743 -0.000000452 -0.000004583 0.000021140 0.000001425 0.000008726 -0.000003079 -0.000008549 -0.000002532 0.000009515 0.000000611 0.000002660 -0.000011739 -0.000002598 -0.000002328 -0.000012768 -0.000006475 0.000006602 -0.000026828 0.000015719 -0.000010256 -0.000004747 0.000006632 -0.000003958 -0.000004608 0.000004581 0.000014125 0.000006987 0.000003721 0.000001451 0.000004785 0.000004236 0.000014725 0.000004458 -0.000015628 -0.000006114 -0.000016340 -0.000003027 0.000000191 0.000003856 0.000002404 -0.000002508 -0.000012232 0.000009507 -0.000000050 0.000005325 -0.000003311 0.000000353 0.000000745 -0.000003006 -0.000001109 -0.000000982 0.000000229 0.000000152 -0.000000996 -0.000002274 0.000000958 -0.000003778 -0.000002168 0.000001808 -0.000005251 -0.000006782 -0.000001185 -0.000003093 -0.000005503 -0.000000851 -0.000003121 0.000006718 -0.000000482 -0.000005949 0.000007096 0.000000383 -0.000010354 0.000000493 -0.000002577 0.000000486 0.000001177 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6992,-1.7764,-.1265;-3.6978,2.0423,.2114;-2.2884,-2.8427,.6766;-1.4843,-1.9954,-1.5545;-1.3882,2.7774,-1.3194;-.7993,-.9371,2.6236;-.3419,.7826,-1.4221;3.3634,-.7183,-2.1514;-.166,-1.4205,.4703;1.3235,-.4411,1.9926;3.4797,.3047,1.7048;2.2945,-.6236,-.1258;4.5078,.1644,-.4304;-2.6897,-.3122,.1615;-2.4283,.9678,-.2941;-3.892,-.4291,.9051;-4.5414,.7697,1.0064;.0479,-.9396,1.7467;-1.2777,1.4684,-1.0662;2.4025,-.2533,1.1519;4.5125,.4907,.8664;3.3741,-.3891,-.8695;5.7617,1.0792,1.4362;-.3033,3.3849,-2.0642;2.1646,-1.3276,-2.701;-4.242,-1.3522,1.3428;.5524,-1.2042,-.237;-5.4735,.9745,1.5144;6.3493,.279,1.9005;6.3674,1.5373,.6545;5.5254,1.8092,2.2119;-.2144,2.9159,-3.045;-.5778,4.4326,-2.163;.6319,3.2825,-1.5117;1.9471,-2.2658,-2.1888;2.4061,-1.5161,-3.7448;1.3212,-.6424,-2.6217;1.4599,-.131,2.949; Gaussian 16 GINC-GANDULLAS APULGAR Optimization thifensulfuron_methyl CONF31 octanol EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6992,-1.7764,-.1265;-3.6978,2.0423,.2114;-2.2884,-2.8427,.6766;-1.4843,-1.9954,-1.5545;-1.3882,2.7774,-1.3194;-.7993,-.9371,2.6236;-.3419,.7826,-1.4221;3.3634,-.7183,-2.1514;-.166,-1.4205,.4703;1.3235,-.4411,1.9926;3.4797,.3047,1.7048;2.2945,-.6236,-.1258;4.5078,.1645,-.4304;-2.6897,-.3122,.1615;-2.4283,.9678,-.2941;-3.892,-.4291,.9051;-4.5414,.7697,1.0064;.0479,-.9396,1.7467;-1.2777,1.4684,-1.0662;2.4025,-.2533,1.1519;4.5125,.4907,.8664;3.3741,-.3891,-.8695;5.7617,1.0792,1.4362;-.3033,3.3849,-2.0642;2.1646,-1.3276,-2.701;-4.242,-1.3522,1.3428;.5524,-1.2042,-.237;-5.4735,.9745,1.5144;6.3493,.279,1.9005;6.3674,1.5373,.6545;5.5254,1.8092,2.2119;-.2144,2.9159,-3.045;-.5778,4.4326,-2.163;.6319,3.2825,-1.5117;1.9471,-2.2658,-2.1888;2.4061,-1.5161,-3.7448;1.3212,-.6424,-2.6217;1.4599,-.131,2.949; Optimization thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 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 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/thifensulfuron_methyl/octanol/CONF31/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 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6833 1.7911 1.7383 1.7214 1.3378 1.4495 1.2193 1.2136 1.3234 1.4527 1.3806 1.0311 1.3915 1.3807 1.0146 1.3333 1.3432 1.3346 1.3318 1.3372 1.3359 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.0961 1.0899 1.091 1.0908 1.0875 1.091 1.0909 1.0878 1.0895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.2056 109.1008 106.5945 104.1414 111.168 105.8925 92.0225 116.4585 118.5192 122.857 115.835 116.946 131.1122 113.5343 115.301 114.8587 114.846 115.0144 126.7897 119.0519 114.1446 109.759 120.8474 129.3806 111.6633 123.8929 124.4416 112.4096 119.9688 127.6203 123.9151 120.6045 115.4804 124.1353 111.5393 124.324 115.8396 118.8142 125.3442 124.6695 117.3499 117.9688 119.3751 115.3595 125.2653 108.803 110.9046 110.7142 108.2212 107.6611 110.4306 110.0455 105.1608 109.9994 110.6748 110.195 110.6591 110.3455 104.628 110.335 110.2287 110.6261 110.5277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -62.2768 141.9316 169.4245 13.6329 52.1069 -103.6848 173.495 -7.9393 -55.099 123.4667 57.3993 -124.0349 -0.1695 -178.9789 0.2795 179.9012 -0.1935 179.3994 60.8266 -179.9479 -60.7647 -0.014 179.9049 -60.5316 -179.0808 62.0231 12.6707 -167.3747 168.213 -11.8324 -174.8666 5.1772 2.3295 -177.6268 177.3554 -2.1641 0.199 -179.3206 -179.3537 0.1303 0.2976 -178.4223 179.0767 -0.3932 -179.8198 0.27 -0.4027 178.3099 -179.815 0.0983 178.6524 -2.67 0.0264 178.7039 -178.5591 1.9554 0.1822 -179.3033 -1.505 178.0869 179.9446 -0.4635 -0.3097 -179.896 179.1724 -0.4138 83.0788 -157.9978 -35.0461 -95.7292 23.1943 146.1459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00089 0.00316 0.00426 0.00529 0.00563 0.00717 0.00819 0.01045 0.01096 0.01265 0.01580 0.01621 0.01726 0.01811 0.02103 0.02445 0.02496 0.02727 0.03527 0.04280 0.04787 0.04908 0.05308 0.05515 0.05581 0.06567 0.07190 0.08155 0.08159 0.08283 0.08311 0.08733 0.09724 0.10701 0.10961 0.11330 0.11441 0.12202 0.12441 0.12485 0.12585 0.14039 0.14236 0.14679 0.15480 0.16575 0.17430 0.17950 0.18511 0.18645 0.18720 0.18903 0.18979 0.19245 0.20801 0.21315 0.21658 0.21745 0.22470 0.22858 0.23416 0.23673 0.24426 0.24684 0.25147 0.25942 0.26556 0.28386 0.29277 0.30453 0.32344 0.33234 0.33296 0.33343 0.33959 0.34131 0.34228 0.34569 0.34608 0.34722 0.35539 0.35709 0.36133 0.36752 0.36951 0.37049 0.37457 0.38296 0.38578 0.40497 0.41423 0.43165 0.43785 0.45714 0.46421 0.48715 0.50104 0.52623 0.54248 0.57290 0.57703 0.58588 0.62788 0.67545 0.80356 0.83197 1.05181 Angle between quadratic step and forces= 83.23 degrees. 1 2 3 0.00629208 0.00002683 0.00000000 0.00002532 0.00000003 0.00000003 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 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 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 2.75732 2.76014 3.18092 3.38473 3.28494 3.25289 2.52809 2.73910 2.30413 2.29332 2.50095 2.74519 2.60904 1.94854 2.62948 2.60908 1.91729 2.51950 2.53826 2.52211 2.51676 2.52698 2.52446 2.61456 2.68063 2.78407 2.58361 2.04059 2.04291 2.82282 2.07124 2.05954 2.06176 2.06125 2.05508 2.06165 2.06141 2.05570 2.05892 2.08053 1.90417 1.86043 1.81761 1.94025 1.84817 1.60610 2.03258 2.06855 2.14426 2.02170 2.04109 2.28834 1.98155 2.01238 2.00466 2.00444 2.00738 2.21290 2.07785 1.99220 1.91566 2.10919 2.25812 1.94889 2.16234 2.17192 1.96192 2.09385 2.22740 2.16273 2.10495 2.01551 2.16657 1.94673 2.16986 2.02178 2.07370 2.18767 2.17589 2.04814 2.05894 2.08349 2.01340 2.18629 1.89897 1.93565 1.93233 1.88882 1.87904 1.92738 1.92066 1.83540 1.91985 1.93164 1.92327 1.93136 1.92589 1.82610 1.92571 1.92385 1.93079 1.92907 -1.08694 2.47717 2.95702 0.23794 0.90944 -1.80964 3.02806 -0.13857 -0.96166 2.15490 1.00181 -2.16482 -0.00296 -3.12377 0.00488 3.13987 -0.00338 3.13111 1.06162 -3.14068 -1.06054 -0.00024 3.13993 -1.05648 -3.12555 1.08251 0.22114 -2.92124 2.93587 -0.20651 -3.05200 0.09036 0.04066 -3.10017 3.09544 -0.03777 0.00347 -3.12974 -3.13031 0.00227 0.00519 -3.11406 3.12548 -0.00686 -3.13845 0.00471 -0.00703 3.11209 -3.13836 0.00172 3.11807 -0.04660 0.00046 3.11897 -3.11644 0.03413 0.00318 -3.12943 -0.02627 3.10820 3.14063 -0.00809 -0.00541 -3.13978 3.12715 -0.00722 1.45000 -2.75758 -0.61167 -1.67079 0.40482 2.55073 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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1.82610 1.92568 1.92387 1.93080 1.92905 -1.08717 2.47731 2.95679 0.23809 0.90909 -1.80961 3.02581 -0.13988 -0.96386 2.15363 0.99958 -2.16611 -0.00310 -3.12437 0.00506 3.14002 -0.00275 3.13204 1.06239 -3.13995 -1.05974 -0.00076 3.13939 -1.05547 -3.12458 1.08352 0.22217 -2.91997 2.93652 -0.20562 -3.05155 0.09057 0.04057 -3.10049 3.09426 -0.03888 0.00284 -3.13030 -3.13016 0.00235 0.00513 -3.11389 3.12541 -0.00686 -3.13860 0.00459 -0.00707 3.11183 -3.13820 0.00186 3.11903 -0.04514 0.00053 3.11954 -3.11719 0.03349 0.00325 -3.12925 -0.02257 3.11221 -3.13941 -0.00464 -0.00559 -3.13992 3.12686 -0.00747 1.46503 -2.74379 -0.59751 -1.65555 0.41883 2.56510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.034598 0.006293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.867999e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.2568458013 38 38 38 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 -0.0455472791 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.323330 0.000000 1.459113 5.105443 0.000000 1.460604 4.931638 2.518368 0.000000 4.717722 2.866730 6.031538 4.779521 0.000000 3.012861 4.805946 3.104813 4.364154 5.449040 0.000000 3.173203 3.939212 4.619067 3.006572 2.254899 4.419799 0.000000 5.554205 7.941264 6.667319 5.048449 5.957280 6.338451 4.063676 0.000000 1.683269 4.952901 2.563165 2.483566 4.724289 2.295954 2.909580 4.452291 0.000000 3.925573 5.878181 4.532734 4.783434 5.355483 2.269435 3.991395 4.627137 2.344197 0.000000 5.874159 7.534355 6.650950 6.368251 6.241541 4.549323 4.960947 3.991217 4.218032 2.299667 0.000000 4.156712 6.567224 5.154719 4.266365 5.153046 4.150770 3.257073 2.292248 2.654135 2.337469 2.370150 0.000000 6.510469 8.442209 7.513812 6.467884 6.510078 6.221415 4.988553 2.247339 5.016794 4.046949 2.373978 2.369122 0.000000 1.791124 2.561665 2.613413 2.689029 3.664984 3.166477 3.036152 6.492591 2.773573 4.413086 6.389391 5.002165 7.237536 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3.237149 6.467429 7.115282 6.367075 8.024197 1.087504 6.402302 7.692846 6.063022 7.032044 9.041549 8.034749 7.954260 1.791661 0.000000 5.739827 4.822186 7.129861 5.686509 2.091137 6.079024 2.684433 4.886386 5.165592 5.159810 5.227190 4.465779 5.090662 5.172430 4.025517 6.331080 6.278375 5.365169 2.671324 4.767768 5.339414 4.627489 6.313419 1.090976 5.001698 7.306338 4.664983 7.194405 7.304376 6.374561 6.323125 1.789305 1.791665 0.000000 4.217536 7.495672 5.146101 3.499916 6.108474 5.697979 3.888404 2.098139 3.500066 4.604612 4.910846 2.659579 3.944028 5.553370 5.761045 6.858593 7.843729 4.566576 5.060002 3.926532 4.849097 2.701604 6.235427 6.083601 1.090853 7.184063 2.623259 8.903778 6.525220 6.487490 6.983935 5.679385 7.158461 5.742147 0.000000 5.478450 8.097635 6.583843 4.490237 6.222001 7.153074 4.269698 2.022835 4.938841 5.936786 5.845146 3.729089 4.269225 6.532664 6.438047 7.903768 8.721654 6.004175 5.445428 5.056887 5.452236 3.236367 6.696089 5.846805 1.087830 8.373012 3.979717 9.795411 7.116242 6.661008 7.501251 5.196135 6.840482 5.582260 1.787163 0.000000 4.078559 6.358048 5.361804 3.292414 4.553241 5.665386 2.497111 2.097005 3.518189 4.618687 4.926940 2.679025 3.950607 4.893092 4.697781 6.297725 7.037590 4.559889 3.691823 3.944671 4.861602 2.710842 6.256840 4.378288 1.089531 6.868007 2.567764 8.117220 6.825079 6.399161 6.859205 3.898634 5.438035 4.136762 1.792872 1.789322 0.000000 4.705879 6.230513 5.154291 5.694297 5.898289 2.420607 4.815368 5.475548 3.232648 1.014584 2.412009 3.223887 4.560461 5.002203 5.181003 5.736623 6.371872 2.023106 5.116090 2.032968 3.747335 4.279251 4.717897 6.372043 5.818123 6.048320 3.482175 7.165997 5.017387 5.668507 4.564645 6.929290 7.149221 5.677654 5.584903 6.900748 5.595819 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6493,-1.5718,.9927;3.8043,1.5591,-1.0676;2.199,-2.9105,.8063;1.4175,-1.0789,2.3479;1.518,3.0096,-.1257;.8001,-2.1102,-1.8475;.3905,1.339,.8856;-3.3772,.489,2.1488;.1354,-1.4913,.2612;-1.3041,-1.3036,-1.5794;-3.4297,-.4394,-1.7326;-2.2938,-.4255,.3476;-4.4748,.4858,.1878;2.7005,-.454,.0688;2.489,.8967,-.144;3.9012,-.95,-.5008;4.5997,.0344,-1.1428;-.0514,-1.6677,-1.0953;1.3555,1.7419,.2698;-2.3793,-.7032,-.955;-4.4588,.1568,-1.1083;-3.3672,.1699,.8645;-5.6795,.4452,-1.9194;.4546,3.9337,.215;-2.2075,.1744,2.9508;4.2156,-1.9813,-.4394;-.5776,-.9412,.7634;5.5422,-.0579,-1.6642;-6.2968,-.4595,-1.9627;-6.2705,1.2395,-1.4637;-5.4092,.7108,-2.9425;.341,3.9902,1.2983;.7711,4.8928,-.1884;-.4808,3.6123,-.2455;-2.0255,-.9012,2.9505;-2.4624,.5125,3.9528;-1.3363,.7112,2.5766;-1.4223,-1.4808,-2.5714; 0.3084233 0.1336353 0.1234867 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602566603 -1987.02602566597 0.000000000069 -1987.02602567 2 1.981427672718e+03 -1.013400776054e+04 3.437337851551e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 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= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 2.84D+02 7.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 6.17D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 8.43D-01 9.82D-02. 114 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 4.95D-03 5.92D-03. 114 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 1.65D-05 2.56D-04. 104 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 3.49D-08 1.13D-05. 60 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 5.69D-11 7.70D-07. 6 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 9.90D-14 4.27D-08. 3 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 1.58D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 743 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.153 -43.599 290.671 -25.960 6.046 295.445 400.574 -46.641 345.176 -46.226 6.132 349.736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38018.600S Sat Apr 2 07:31:20 2022 -89.10262 -88.91298 -19.18909 -19.18597 -19.14573 -19.14524 -19.13485 -19.12731 -14.38284 -14.37474 -14.34057 -14.33043 -14.32796 -10.34755 -10.33450 -10.32733 -10.31939 -10.27805 -10.24915 -10.24444 -10.22870 -10.22686 -10.22286 -10.20819 -10.17119 -8.16295 -7.99862 -6.12618 -6.12519 -6.12407 -5.96139 -5.95743 -5.95504 -1.15433 -1.13246 -1.11989 -1.09562 -1.04633 -1.04566 -1.03943 -0.98068 -0.94980 -0.92501 -0.92439 -0.90055 -0.79728 -0.79233 -0.77050 -0.73802 -0.73500 -0.72190 -0.69855 -0.65934 -0.63910 -0.62682 -0.60458 -0.59377 -0.58918 -0.57584 -0.56140 -0.54839 -0.52957 -0.51629 -0.51385 -0.50373 -0.50248 -0.49234 -0.48442 -0.48042 -0.47198 -0.46580 -0.45614 -0.45208 -0.43556 -0.43349 -0.43032 -0.42408 -0.42015 -0.40387 -0.40160 -0.39948 -0.39398 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2.18569 2.19748 2.21055 2.22570 2.24870 2.26072 2.27996 2.30425 2.34025 2.35318 2.38406 2.40371 2.41709 2.43115 2.43667 2.45249 2.46070 2.46396 2.49758 2.51129 2.51707 2.52257 2.52761 2.53505 2.53904 2.54653 2.55132 2.55997 2.57011 2.57915 2.59359 2.59729 2.60622 2.61370 2.64306 2.66293 2.67023 2.69214 2.70634 2.71568 2.71730 2.73893 2.75660 2.76090 2.76696 2.77166 2.78037 2.80218 2.80769 2.81980 2.82218 2.82506 2.82910 2.84424 2.85139 2.85910 2.86363 2.87457 2.88704 2.89923 2.90878 2.91335 2.91791 2.92741 2.93407 2.94508 2.95334 2.95925 2.97790 2.99529 3.01069 3.02463 3.02885 3.03796 3.03980 3.04795 3.06367 3.08817 3.11462 3.12075 3.14501 3.15868 3.18822 3.20788 3.21108 3.22996 3.23211 3.25851 3.31023 3.33394 3.34058 3.35875 3.36744 3.39092 3.40617 3.43422 3.47164 3.50136 3.53943 3.54710 3.56426 3.59753 3.59972 3.63013 3.65738 3.68232 3.70249 3.73776 3.78276 3.79178 3.80023 3.81648 3.84546 3.86416 3.89131 3.92102 3.92889 3.94360 3.96666 3.98122 3.99887 4.01556 4.05847 4.07374 4.10568 4.11067 4.13985 4.36499 4.40794 4.41360 4.45720 4.52181 4.67531 4.75784 4.93793 4.98484 5.00524 5.01406 5.03873 5.06925 5.08407 5.08881 5.09830 5.11130 5.16251 5.20764 5.28377 5.29584 5.31471 5.32813 5.35040 5.38712 5.65473 5.79820 5.83466 5.92290 7.98708 8.20073 17.26735 17.36915 17.42911 17.45117 17.52555 17.57732 23.57282 23.79730 23.80144 23.83973 23.85948 23.86830 23.88879 23.91832 23.93133 23.97639 24.02157 24.13046 35.51725 35.57215 35.63298 35.70413 35.71200 49.88387 49.89586 49.92453 49.95190 50.01501 50.03803 189.15722 189.31468 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.687888 -0.233271 -0.218597 -0.260612 -0.117807 -0.312551 -0.285907 -0.175969 -0.483558 -0.433817 -0.104613 -0.270760 -0.214656 -0.860923 0.495611 0.623158 -0.344608 0.206749 -0.233953 0.158990 0.120661 0.238326 -0.570379 -0.179170 -0.233588 0.199164 0.467713 0.226480 0.196923 0.178822 0.176562 0.190660 0.185877 0.190972 0.186947 0.188247 0.205059 0.409930 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O O N N N N N C C C C C C C C C C C C 0.687888 -0.233271 -0.218597 -0.260612 -0.117807 -0.312551 -0.285907 -0.175969 -0.015845 -0.023888 -0.104613 -0.270760 -0.214656 -0.860923 0.495611 0.822322 -0.118128 0.206749 -0.233953 0.158990 0.120661 0.238326 -0.018073 0.388340 0.346665 -0.00000 -7.76953818e-02 2.70132719e+00 -1.43188076e+00 3.72153445e+02 -4.35989173e+01 2.90670955e+02 -2.59598790e+01 6.04559056e+00 2.95445321e+02 -12.6038 -9.9684 -0.0018 0.0010 0.0014 1.3588 14.2497 23.2176 41.0947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7132 21.9724 40.9915 46.5152 49.8718 67.9632 85.3752 97.1879 101.0200 115.5745 120.0045 134.6020 164.7830 167.9649 184.0492 188.0101 197.6944 214.4486 222.0108 229.8146 253.3874 258.0481 268.2914 291.9703 322.3631 332.4160 348.6706 368.3285 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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) 0 1-A -1987.0260257 2.308E-9 7.453E-6 0.267915 0.2923101 -1986.7337155 -1986.7327713 -1986.8149384 9.4714034,-4.0208258,-5.4505776,-10.8408482,4.0193724,-0.62386 C01 [X(C12H13N5O6S2)] 0.2024652 3.0515463 -0.0236758 3.3295841 -0.1415224 0.4082347 0.1455909 3.4000152 0.0598848 0.2532013 0.1369374 2.8692761 0.1946842 0.2184523 -0.0794924 0.301311 -0.2749309 -0.0188586 -0.0594404 -0.0136859 0.2596098 -1.0147176 -0.2315984 0.042586 -0.2166335 -1.5722729 0.2338044 0.1564065 0.4179759 -0.888449 -0.8807154 0.1666896 0.1053368 0.0843634 -1.0100079 -0.1555229 0.0240651 -0.4371189 -1.5102443 -0.8588269 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Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 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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 thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 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 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 669 A 644 A 644 1032 669 100 100 2728.2568458013 38 38 38 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 -0.0455472791 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323330 0.000000 1.459113 5.105443 0.000000 1.460604 4.931638 2.518368 0.000000 4.717722 2.866730 6.031538 4.779521 0.000000 3.012861 4.805946 3.104813 4.364154 5.449040 0.000000 3.173203 3.939212 4.619067 3.006572 2.254899 4.419799 0.000000 5.554205 7.941264 6.667319 5.048449 5.957280 6.338451 4.063676 0.000000 1.683269 4.952901 2.563165 2.483566 4.724289 2.295954 2.909580 4.452291 0.000000 3.925573 5.878181 4.532734 4.783434 5.355483 2.269435 3.991395 4.627137 2.344197 0.000000 5.874159 7.534355 6.650950 6.368251 6.241541 4.549323 4.960947 3.991217 4.218032 2.299667 0.000000 4.156712 6.567224 5.154719 4.266365 5.153046 4.150770 3.257073 2.292248 2.654135 2.337469 2.370150 0.000000 6.510469 8.442209 7.513812 6.467884 6.510078 6.221415 4.988553 2.247339 5.016794 4.046949 2.373978 2.369122 0.000000 1.791124 2.561665 2.613413 2.689029 3.664984 3.166477 3.036152 6.492591 2.773573 4.413086 6.389391 5.002165 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0.3084233 0.1336353 0.1234867 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602566573 -1987.02602566604 -0.000000000308 -1987.02602567 2 1.981427672587e+03 -1.013400776005e+04 3.437337851196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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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2.53904 2.54653 2.55132 2.55997 2.57011 2.57915 2.59359 2.59729 2.60622 2.61370 2.64306 2.66293 2.67023 2.69214 2.70634 2.71568 2.71730 2.73893 2.75660 2.76090 2.76696 2.77166 2.78037 2.80218 2.80769 2.81980 2.82218 2.82506 2.82910 2.84424 2.85139 2.85910 2.86363 2.87457 2.88704 2.89923 2.90878 2.91335 2.91791 2.92741 2.93407 2.94508 2.95334 2.95925 2.97790 2.99529 3.01069 3.02463 3.02885 3.03796 3.03980 3.04795 3.06367 3.08817 3.11462 3.12075 3.14501 3.15868 3.18822 3.20788 3.21108 3.22996 3.23211 3.25851 3.31023 3.33394 3.34058 3.35875 3.36744 3.39092 3.40617 3.43422 3.47164 3.50136 3.53943 3.54710 3.56426 3.59753 3.59972 3.63013 3.65738 3.68232 3.70249 3.73776 3.78276 3.79178 3.80023 3.81648 3.84546 3.86416 3.89131 3.92102 3.92889 3.94360 3.96666 3.98122 3.99887 4.01556 4.05847 4.07374 4.10568 4.11067 4.13985 4.36499 4.40794 4.41360 4.45720 4.52181 4.67531 4.75784 4.93793 4.98484 5.00524 5.01406 5.03873 5.06925 5.08407 5.08881 5.09830 5.11130 5.16251 5.20764 5.28377 5.29584 5.31471 5.32813 5.35040 5.38712 5.65473 5.79820 5.83466 5.92290 7.98708 8.20073 17.26735 17.36915 17.42911 17.45117 17.52555 17.57732 23.57282 23.79730 23.80144 23.83973 23.85948 23.86830 23.88879 23.91832 23.93133 23.97639 24.02157 24.13046 35.51725 35.57215 35.63298 35.70413 35.71200 49.88387 49.89586 49.92453 49.95190 50.01501 50.03803 189.15722 189.31468 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.687888 -0.233271 -0.218597 -0.260612 -0.117807 -0.312551 -0.285907 -0.175969 -0.483558 -0.433817 -0.104613 -0.270760 -0.214656 -0.860923 0.495611 0.623158 -0.344608 0.206749 -0.233953 0.158990 0.120661 0.238326 -0.570379 -0.179170 -0.233588 0.199164 0.467713 0.226480 0.196923 0.178822 0.176562 0.190660 0.185877 0.190972 0.186947 0.188247 0.205059 0.409930 -0.00000 -0.1975 6.8661 -3.6395 7.7735 -139.4302 -159.4128 -160.9603 14.7722 -1.6603 0.0893 13.8376 -6.1450 -7.6925 14.7722 -1.6603 0.0893 129.9856 122.1552 19.6660 -32.1039 -12.7703 -108.1998 -30.2462 20.8537 5.1072 14.5115 -7230.1719 -2367.8021 -1756.5532 55.1052 93.4889 110.2770 30.9056 -85.7649 21.0381 -1824.1917 -1588.6175 -752.1143 -46.7013 -1.0617 40.6577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Wavefunction thifensulfuron_methyl CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260257 RMSD=6.383e-10 Dipole=0.2024653,3.0515463,-0.0236758 Quadrupole=9.4714031,-4.0208257,-5.4505774,-10.8408482,4.0193724,-0.6238599 PG=C01 [X(C12H13N5O6S2)] 0 -1.6991631567 -1.7764246665 -0.1264566397 0 -3.697817296 2.0422644668 0.2114385288 0 -2.2884158341 -2.8426895691 0.6765817697 0 -1.4842527307 -1.995400872 -1.5544718301 0 -1.3882209377 2.7773711941 -1.3194178363 0 -0.7992542299 -0.9371163801 2.6236441014 0 -0.3419251396 0.7825561403 -1.4221194768 0 3.3633734375 -0.7182583256 -2.1513519248 0 -0.166014859 -1.4204772381 0.4703268991 0 1.3234935145 -0.4410541174 1.9926123662 0 3.4797459922 0.3047310485 1.704780765 0 2.2944935251 -0.6236179389 -0.1257808218 0 4.50783388 0.1644499754 -0.4304304448 0 -2.6896940382 -0.3121612856 0.1614811853 0 -2.4282675539 0.9678219107 -0.2940908951 0 -3.8919958734 -0.4291113315 0.9051333064 0 -4.5414315452 0.7697092981 1.006410072 0 0.0479099173 -0.9396363572 1.7467282873 0 -1.2777105946 1.4684055928 -1.0661985628 0 2.4024584006 -0.2532632524 1.1518913954 0 4.5125377854 0.4906903737 0.8663761385 0 3.3741144783 -0.389145806 -0.8695268554 0 5.7616500319 1.0792450485 1.4361787895 0 -0.3032732552 3.3849257133 -2.0642172931 0 2.1646405171 -1.3275725768 -2.7009768149 0 -4.2419672642 -1.3521602228 1.3427860631 0 0.5524329202 -1.2042025102 -0.2369722434 0 -5.473468658 0.9744677597 1.5144196103 0 6.3493371404 0.2790377277 1.9005320457 0 6.3674253405 1.5373233034 0.654517503 0 5.5253596342 1.8092124832 2.2118580745 0 -0.2144310043 2.9159241666 -3.044988781 0 -0.5778018516 4.4325576826 -2.1630399957 0 0.6318515734 3.2825395222 -1.5116883955 0 1.9470689163 -2.2657953621 -2.1887660212 0 2.406127583 -1.5160950433 -3.7447758226 0 1.3212000978 -0.6424459007 -2.62168113 0 1.4598845494 -0.1310278867 2.9489924235 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6992,-1.7764,-.1265;-3.6978,2.0423,.2114;-2.2884,-2.8427,.6766;-1.4843,-1.9954,-1.5545;-1.3882,2.7774,-1.3194;-.7993,-.9371,2.6236;-.3419,.7826,-1.4221;3.3634,-.7183,-2.1514;-.166,-1.4205,.4703;1.3235,-.4411,1.9926;3.4797,.3047,1.7048;2.2945,-.6236,-.1258;4.5078,.1645,-.4304;-2.6897,-.3122,.1615;-2.4283,.9678,-.2941;-3.892,-.4291,.9051;-4.5414,.7697,1.0064;.0479,-.9396,1.7467;-1.2777,1.4684,-1.0662;2.4025,-.2533,1.1519;4.5125,.4907,.8664;3.3741,-.3891,-.8695;5.7617,1.0792,1.4362;-.3033,3.3849,-2.0642;2.1646,-1.3276,-2.701;-4.242,-1.3522,1.3428;.5524,-1.2042,-.237;-5.4735,.9745,1.5144;6.3493,.279,1.9005;6.3674,1.5373,.6545;5.5254,1.8092,2.2119;-.2144,2.9159,-3.045;-.5778,4.4326,-2.163;.6319,3.2825,-1.5117;1.9471,-2.2658,-2.1888;2.4061,-1.5161,-3.7448;1.3212,-.6424,-2.6217;1.4599,-.131,2.949; 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 thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 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 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 669 A 644 A 644 1032 669 100 100 2728.2568458013 38 38 38 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 -0.0455472791 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323330 0.000000 1.459113 5.105443 0.000000 1.460604 4.931638 2.518368 0.000000 4.717722 2.866730 6.031538 4.779521 0.000000 3.012861 4.805946 3.104813 4.364154 5.449040 0.000000 3.173203 3.939212 4.619067 3.006572 2.254899 4.419799 0.000000 5.554205 7.941264 6.667319 5.048449 5.957280 6.338451 4.063676 0.000000 1.683269 4.952901 2.563165 2.483566 4.724289 2.295954 2.909580 4.452291 0.000000 3.925573 5.878181 4.532734 4.783434 5.355483 2.269435 3.991395 4.627137 2.344197 0.000000 5.874159 7.534355 6.650950 6.368251 6.241541 4.549323 4.960947 3.991217 4.218032 2.299667 0.000000 4.156712 6.567224 5.154719 4.266365 5.153046 4.150770 3.257073 2.292248 2.654135 2.337469 2.370150 0.000000 6.510469 8.442209 7.513812 6.467884 6.510078 6.221415 4.988553 2.247339 5.016794 4.046949 2.373978 2.369122 0.000000 1.791124 2.561665 2.613413 2.689029 3.664984 3.166477 3.036152 6.492591 2.773573 4.413086 6.389391 5.002165 7.237536 0.000000 2.844395 1.738316 3.934687 3.355654 2.325395 3.846512 2.378991 6.311528 3.377291 4.614071 6.272145 4.986530 6.983803 1.383563 0.000000 2.772715 2.574221 2.906727 3.781554 4.636706 3.574409 4.414436 7.878204 3.880051 5.327671 7.451211 6.274812 8.526030 1.418529 2.352034 0.000000 3.980537 1.721355 4.270163 4.852864 4.402604 4.419569 4.851162 8.641264 4.922253 6.069258 8.064937 7.067750 9.182595 2.305055 2.489179 1.367185 0.000000 2.694680 5.027854 3.197693 3.789470 5.027909 1.219293 3.627605 5.122142 1.380642 1.391458 3.650713 2.941649 5.084284 3.225091 3.732934 4.061007 4.952978 0.000000 3.404359 2.796174 4.758608 3.504144 1.337805 4.430620 1.213575 5.243922 3.455781 4.446192 5.627242 4.245184 5.964648 2.582889 1.473267 3.784337 3.928837 3.933001 0.000000 4.558234 6.585383 5.379159 5.046382 5.446225 3.589523 3.902575 3.471454 2.902408 1.380667 1.333264 1.334641 2.666614 5.187909 5.188239 6.301743 7.020345 2.523656 4.629008 0.000000 6.686610 8.381304 7.576306 6.928395 6.695189 5.774232 5.374775 3.448017 5.069346 3.508071 1.343191 2.673159 1.337222 7.281043 7.053305 8.454805 9.059350 4.770090 6.182050 2.255531 0.000000 5.311764 7.555955 6.361963 5.162648 5.736643 5.469874 3.935377 1.323445 3.923183 3.521304 2.668273 1.331810 1.335887 6.151315 5.986662 7.479798 8.216931 4.267490 5.012849 2.246934 2.254657 0.000000 8.140050 9.586914 8.986775 8.420246 7.848414 6.965720 6.746223 4.674733 6.505282 4.724210 2.424687 4.166609 2.427578 8.659450 8.371439 9.785194 10.316686 6.067878 7.481038 3.624992 1.493771 3.629432 0.000000 5.687087 4.301660 7.087733 5.531950 1.449469 6.395474 2.680692 5.503454 5.434579 5.808817 6.164753 5.155032 6.015603 4.931246 3.673056 6.020204 5.850649 5.774814 2.370363 5.558845 6.336956 5.403155 7.372397 0.000000 4.664612 7.362498 5.790785 3.882640 5.601972 6.106449 3.517242 1.452691 3.936719 4.850075 4.878998 2.672835 3.587766 5.726193 5.670691 7.105921 7.944477 4.940964 4.726497 4.006905 4.641628 2.386982 5.987262 5.357584 0.000000 2.967242 3.619139 2.545952 4.051278 5.681921 3.696638 5.235651 8.393571 4.168842 5.676860 7.905769 6.738901 9.055574 2.210573 3.369153 1.079833 2.169138 4.328555 4.748222 6.737389 8.959041 7.989144 10.295281 7.039955 7.576097 0.000000 2.325798 5.367052 3.404356 2.551448 4.559688 3.175141 2.480254 3.435459 1.031123 2.479512 3.823146 1.839624 4.189968 3.386132 3.688567 4.653828 5.602659 2.063881 3.343632 2.501164 4.446625 3.004385 5.928702 5.013098 2.947160 5.050129 0.000000 4.950279 2.447629 5.041550 5.843976 5.288700 5.170378 5.915474 9.715605 5.915654 6.959243 8.980247 8.098480 10.201224 3.351904 3.541752 2.200527 1.081061 5.848366 4.950551 7.979284 10.018699 9.264036 11.235880 6.734083 9.022731 2.638039 6.642700 0.000000 8.550554 10.339599 9.265744 8.858626 8.745259 7.287268 7.487759 5.131115 6.883578 5.078003 2.876375 4.621957 2.972819 9.223768 9.073981 10.313932 10.938421 6.420032 8.269700 4.052365 2.118515 4.119666 1.096053 8.344040 6.423921 10.730686 6.353977 11.849533 0.000000 8.755609 10.087636 9.700958 8.888679 8.098407 7.833365 7.063815 4.688804 7.174145 5.580835 3.310744 4.676249 2.553424 9.257164 8.865010 10.449182 10.941491 6.874920 7.836690 4.378875 2.140311 3.872196 1.089860 7.436624 6.093470 11.017352 6.490366 11.885412 1.770921 0.000000 8.397514 9.440497 9.222383 8.820147 7.823352 6.907433 6.977453 5.486337 6.771674 4.771525 2.589426 4.671372 3.274491 8.728767 8.381402 9.767508 10.191857 6.146135 7.559337 3.889710 2.138839 4.353799 1.091038 7.398693 6.728284 10.302924 6.309314 11.052486 1.765587 1.791175 0.000000 5.721922 4.847843 7.163319 5.287268 2.091548 6.879051 2.683509 5.177505 5.582487 6.245954 6.559389 5.229229 6.058573 5.179663 4.032817 6.349583 6.304205 6.155869 2.672356 5.874152 6.597330 5.341702 7.692061 1.090765 4.877047 7.327357 5.044649 7.225990 8.631014 7.675136 7.861580 0.000000 6.629976 4.591965 7.994928 6.520020 2.026850 7.196859 3.731905 6.485669 6.431346 6.681053 6.961515 6.161608 6.861659 5.689978 4.349895 6.635766 6.258772 6.673700 3.237149 6.467429 7.115282 6.367075 8.024197 1.087504 6.402302 7.692846 6.063022 7.032044 9.041549 8.034749 7.954260 1.791661 0.000000 5.739827 4.822186 7.129861 5.686509 2.091137 6.079024 2.684433 4.886386 5.165592 5.159810 5.227190 4.465779 5.090662 5.172430 4.025517 6.331080 6.278375 5.365169 2.671324 4.767768 5.339414 4.627489 6.313419 1.090976 5.001698 7.306338 4.664983 7.194405 7.304376 6.374561 6.323125 1.789305 1.791665 0.000000 4.217536 7.495672 5.146101 3.499916 6.108474 5.697979 3.888404 2.098139 3.500066 4.604612 4.910846 2.659579 3.944028 5.553370 5.761045 6.858593 7.843729 4.566576 5.060002 3.926532 4.849097 2.701604 6.235427 6.083601 1.090853 7.184063 2.623259 8.903778 6.525220 6.487490 6.983935 5.679385 7.158461 5.742147 0.000000 5.478450 8.097635 6.583843 4.490237 6.222001 7.153074 4.269698 2.022835 4.938841 5.936786 5.845146 3.729089 4.269225 6.532664 6.438047 7.903768 8.721654 6.004175 5.445428 5.056887 5.452236 3.236367 6.696089 5.846805 1.087830 8.373012 3.979717 9.795411 7.116242 6.661008 7.501251 5.196135 6.840482 5.582260 1.787163 0.000000 4.078559 6.358048 5.361804 3.292414 4.553241 5.665386 2.497111 2.097005 3.518189 4.618687 4.926940 2.679025 3.950607 4.893092 4.697781 6.297725 7.037590 4.559889 3.691823 3.944671 4.861602 2.710842 6.256840 4.378288 1.089531 6.868007 2.567764 8.117220 6.825079 6.399161 6.859205 3.898634 5.438035 4.136762 1.792872 1.789322 0.000000 4.705879 6.230513 5.154291 5.694297 5.898289 2.420607 4.815368 5.475548 3.232648 1.014584 2.412009 3.223887 4.560461 5.002203 5.181003 5.736623 6.371872 2.023106 5.116090 2.032968 3.747335 4.279251 4.717897 6.372043 5.818123 6.048320 3.482175 7.165997 5.017387 5.668507 4.564645 6.929290 7.149221 5.677654 5.584903 6.900748 5.595819 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6493,-1.5718,.9927;3.8043,1.5591,-1.0676;2.199,-2.9105,.8063;1.4175,-1.0789,2.3479;1.518,3.0096,-.1257;.8001,-2.1102,-1.8475;.3905,1.339,.8856;-3.3772,.489,2.1488;.1354,-1.4913,.2612;-1.3041,-1.3036,-1.5794;-3.4297,-.4394,-1.7326;-2.2938,-.4255,.3476;-4.4748,.4858,.1878;2.7005,-.454,.0688;2.489,.8967,-.144;3.9012,-.95,-.5008;4.5997,.0344,-1.1428;-.0514,-1.6677,-1.0953;1.3555,1.7419,.2698;-2.3793,-.7032,-.955;-4.4588,.1568,-1.1083;-3.3672,.1699,.8645;-5.6795,.4452,-1.9194;.4546,3.9337,.215;-2.2075,.1744,2.9508;4.2156,-1.9813,-.4394;-.5776,-.9412,.7634;5.5422,-.0579,-1.6642;-6.2968,-.4595,-1.9627;-6.2705,1.2395,-1.4637;-5.4092,.7108,-2.9425;.341,3.9902,1.2983;.7711,4.8928,-.1884;-.4808,3.6123,-.2455;-2.0255,-.9012,2.9505;-2.4624,.5125,3.9528;-1.3363,.7112,2.5766;-1.4223,-1.4808,-2.5714; 0.3084233 0.1336353 0.1234867 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602566573 -1987.02602566586 -0.000000000126 -1987.02602567 2 1.981427672587e+03 -1.013400776005e+04 3.437337851196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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 4.4464 278.84 0.2226 0.000 98 101 -0.10548 100 101 0.68221 -1986.86262454 2 Singlet-A 4.5457 272.75 0.0292 0.000 94 101 0.40493 95 101 -0.37043 99 101 0.42165 3 Singlet-A 4.6242 268.12 0.0303 0.000 94 101 -0.25725 95 101 0.31891 99 101 0.55517 4 Singlet-A 4.8595 255.14 0.1285 0.000 98 101 0.67624 100 101 0.10897 5 Singlet-A 4.9165 252.18 0.0087 0.000 93 101 0.13555 96 101 0.11035 97 101 0.65753 97 102 -0.15410 6 Singlet-A 5.0039 247.78 0.0051 0.000 96 101 0.65799 96 102 -0.17280 97 102 0.11646 7 Singlet-A 5.1073 242.76 0.0011 0.000 93 101 0.12307 96 101 -0.13207 96 102 -0.13275 97 101 0.14731 97 102 0.57055 97 103 -0.19309 98 102 -0.21243 8 Singlet-A 5.1772 239.48 0.0017 0.000 93 101 -0.20022 94 101 0.43155 95 101 0.47929 9 Singlet-A 5.2486 236.22 0.0056 0.000 93 101 0.61509 94 101 0.15799 96 102 -0.14681 97 101 -0.14159 99 102 0.13086 10 Singlet-A 5.2713 235.21 0.0623 0.000 96 101 0.15013 96 102 0.57344 97 102 0.11659 98 102 -0.10830 99 102 0.27561 100 102 0.13288 PT16813.900S Sat Apr 2 08:07:34 2022 -89.10262 -88.91298 -19.18909 -19.18597 -19.14573 -19.14524 -19.13485 -19.12731 -14.38284 -14.37474 -14.34057 -14.33043 -14.32796 -10.34755 -10.33450 -10.32733 -10.31939 -10.27805 -10.24915 -10.24444 -10.22870 -10.22686 -10.22286 -10.20819 -10.17119 -8.16295 -7.99862 -6.12618 -6.12519 -6.12407 -5.96139 -5.95743 -5.95504 -1.15433 -1.13246 -1.11989 -1.09562 -1.04633 -1.04566 -1.03943 -0.98068 -0.94980 -0.92501 -0.92439 -0.90055 -0.79728 -0.79233 -0.77050 -0.73802 -0.73500 -0.72190 -0.69855 -0.65934 -0.63910 -0.62682 -0.60458 -0.59377 -0.58918 -0.57584 -0.56140 -0.54839 -0.52957 -0.51629 -0.51385 -0.50373 -0.50248 -0.49234 -0.48442 -0.48042 -0.47198 -0.46580 -0.45614 -0.45208 -0.43556 -0.43349 -0.43032 -0.42408 -0.42015 -0.40387 -0.40160 -0.39948 -0.39398 -0.39039 -0.38020 -0.37447 -0.36960 -0.35800 -0.34876 -0.34214 -0.34038 -0.33380 -0.32305 -0.31454 -0.30823 -0.30499 -0.29926 -0.29396 -0.29139 -0.28312 -0.27515 -0.09491 -0.05965 -0.04379 -0.01198 -0.00803 -0.00438 0.00489 0.00862 0.01608 0.01789 0.02488 0.02781 0.02870 0.03111 0.03553 0.04112 0.04249 0.04359 0.04582 0.05173 0.05519 0.05800 0.06296 0.06327 0.07171 0.07262 0.07791 0.07981 0.08262 0.08797 0.08828 0.08932 0.09323 0.09589 0.10075 0.10243 0.10504 0.10796 0.11098 0.11214 0.11612 0.12427 0.12497 0.13039 0.13297 0.13634 0.13767 0.14200 0.14357 0.14646 0.14925 0.15675 0.15835 0.16388 0.16436 0.16530 0.16688 0.17038 0.17402 0.18056 0.18268 0.18648 0.19077 0.19302 0.19558 0.19876 0.19962 0.20387 0.20704 0.20793 0.20956 0.21258 0.21499 0.22087 0.22100 0.22319 0.22671 0.22955 0.23345 0.23756 0.23938 0.24254 0.24514 0.24890 0.25383 0.25553 0.25734 0.26167 0.26280 0.26460 0.26804 0.27146 0.27469 0.28104 0.28359 0.28568 0.28750 0.29233 0.29438 0.29626 0.29936 0.30555 0.30697 0.31284 0.31447 0.31624 0.31802 0.32344 0.32734 0.32900 0.33449 0.33807 0.34107 0.34748 0.34872 0.35152 0.35223 0.35613 0.36091 0.36710 0.36931 0.37455 0.37887 0.38110 0.38655 0.38751 0.39274 0.39667 0.40186 0.40730 0.40873 0.41230 0.42164 0.42316 0.42663 0.43522 0.43862 0.44197 0.44779 0.45199 0.45418 0.45867 0.46266 0.46836 0.47339 0.48384 0.49044 0.49967 0.50345 0.51261 0.51889 0.52668 0.52942 0.53432 0.53638 0.55610 0.55759 0.56210 0.57148 0.57369 0.58051 0.58247 0.59507 0.59977 0.60539 0.61529 0.62384 0.63150 0.63906 0.64923 0.64986 0.65345 0.66110 0.66981 0.67687 0.68183 0.69134 0.69255 0.69555 0.70742 0.71902 0.72668 0.72976 0.73630 0.73836 0.74437 0.74549 0.75365 0.75672 0.76055 0.76762 0.77631 0.78569 0.79297 0.79991 0.80164 0.81696 0.81947 0.83160 0.83564 0.84422 0.85173 0.85969 0.86529 0.88170 0.88498 0.89160 0.89724 0.90545 0.91246 0.92125 0.92989 0.93527 0.93786 0.94819 0.95073 0.95421 0.95692 0.96224 0.97292 0.98272 0.98941 0.99948 1.00217 1.01071 1.01600 1.01986 1.02189 1.03289 1.03822 1.05236 1.05767 1.06451 1.06660 1.06792 1.07915 1.08316 1.08822 1.09349 1.10254 1.10674 1.12242 1.13376 1.14292 1.15404 1.16698 1.17140 1.17665 1.17915 1.18276 1.19462 1.20229 1.21467 1.22131 1.22738 1.23649 1.24043 1.24952 1.26069 1.26948 1.27768 1.28280 1.30144 1.31531 1.31850 1.33141 1.33629 1.34695 1.35722 1.36020 1.36206 1.37000 1.38332 1.39116 1.39760 1.41898 1.42749 1.43751 1.44868 1.46046 1.46313 1.47441 1.48467 1.49934 1.53244 1.53527 1.53687 1.54039 1.55154 1.55442 1.56864 1.57476 1.58473 1.59728 1.60650 1.61504 1.62839 1.63746 1.64287 1.65049 1.65753 1.66587 1.67016 1.67369 1.68404 1.68601 1.70220 1.71001 1.71586 1.72317 1.73061 1.73885 1.75057 1.75454 1.76164 1.77841 1.78105 1.78947 1.79373 1.79722 1.81373 1.81866 1.82645 1.84599 1.84997 1.85815 1.87001 1.89194 1.91149 1.91626 1.92545 1.92915 1.94029 1.95373 1.96846 1.97681 1.98557 2.01136 2.02787 2.03837 2.05199 2.06121 2.06556 2.07166 2.08444 2.10111 2.11326 2.12107 2.12537 2.12858 2.14517 2.15035 2.15847 2.17405 2.18569 2.19748 2.21055 2.22570 2.24870 2.26072 2.27996 2.30425 2.34025 2.35318 2.38406 2.40371 2.41709 2.43115 2.43667 2.45249 2.46070 2.46396 2.49758 2.51129 2.51707 2.52257 2.52761 2.53505 2.53904 2.54653 2.55132 2.55997 2.57011 2.57915 2.59359 2.59729 2.60622 2.61370 2.64306 2.66293 2.67023 2.69214 2.70634 2.71568 2.71730 2.73893 2.75660 2.76090 2.76696 2.77166 2.78037 2.80218 2.80769 2.81980 2.82218 2.82506 2.82910 2.84424 2.85139 2.85910 2.86363 2.87457 2.88704 2.89923 2.90878 2.91335 2.91791 2.92741 2.93407 2.94508 2.95334 2.95925 2.97790 2.99529 3.01069 3.02463 3.02885 3.03796 3.03980 3.04795 3.06367 3.08817 3.11462 3.12075 3.14501 3.15868 3.18822 3.20788 3.21108 3.22996 3.23211 3.25851 3.31023 3.33394 3.34058 3.35875 3.36744 3.39092 3.40617 3.43422 3.47164 3.50136 3.53943 3.54710 3.56426 3.59753 3.59972 3.63013 3.65738 3.68232 3.70249 3.73776 3.78276 3.79178 3.80023 3.81648 3.84546 3.86416 3.89131 3.92102 3.92889 3.94360 3.96666 3.98122 3.99887 4.01556 4.05847 4.07374 4.10568 4.11067 4.13985 4.36499 4.40794 4.41360 4.45720 4.52181 4.67531 4.75784 4.93793 4.98484 5.00524 5.01406 5.03873 5.06925 5.08407 5.08881 5.09830 5.11130 5.16251 5.20764 5.28377 5.29584 5.31471 5.32813 5.35040 5.38712 5.65473 5.79820 5.83466 5.92290 7.98708 8.20073 17.26735 17.36915 17.42911 17.45117 17.52555 17.57732 23.57282 23.79730 23.80144 23.83973 23.85948 23.86830 23.88879 23.91832 23.93133 23.97639 24.02157 24.13046 35.51725 35.57215 35.63298 35.70413 35.71200 49.88387 49.89586 49.92453 49.95190 50.01501 50.03803 189.15722 189.31468 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.687888 -0.233271 -0.218597 -0.260612 -0.117807 -0.312551 -0.285907 -0.175969 -0.483558 -0.433817 -0.104613 -0.270760 -0.214656 -0.860923 0.495611 0.623158 -0.344608 0.206749 -0.233953 0.158990 0.120661 0.238326 -0.570379 -0.179170 -0.233588 0.199164 0.467713 0.226480 0.196923 0.178822 0.176562 0.190660 0.185877 0.190972 0.186947 0.188247 0.205059 0.409930 -0.00000 -0.1975 6.8661 -3.6395 7.7735 -139.4302 -159.4128 -160.9603 14.7722 -1.6603 0.0893 13.8376 -6.1450 -7.6925 14.7722 -1.6603 0.0893 129.9856 122.1552 19.6660 -32.1039 -12.7703 -108.1998 -30.2462 20.8537 5.1072 14.5115 -7230.1719 -2367.8021 -1756.5532 55.1052 93.4889 110.2770 30.9056 -85.7649 21.0381 -1824.1917 -1588.6175 -752.1143 -46.7013 -1.0617 40.6577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Electronic spectrum thifensulfuron_methyl CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260257 RMSD=7.373e-10 PG=C01 [X(C12H13N5O6S2)] 0 -1.6991631567 -1.7764246665 -0.1264566397 0 -3.697817296 2.0422644668 0.2114385288 0 -2.2884158341 -2.8426895691 0.6765817697 0 -1.4842527307 -1.995400872 -1.5544718301 0 -1.3882209377 2.7773711941 -1.3194178363 0 -0.7992542299 -0.9371163801 2.6236441014 0 -0.3419251396 0.7825561403 -1.4221194768 0 3.3633734375 -0.7182583256 -2.1513519248 0 -0.166014859 -1.4204772381 0.4703268991 0 1.3234935145 -0.4410541174 1.9926123662 0 3.4797459922 0.3047310485 1.704780765 0 2.2944935251 -0.6236179389 -0.1257808218 0 4.50783388 0.1644499754 -0.4304304448 0 -2.6896940382 -0.3121612856 0.1614811853 0 -2.4282675539 0.9678219107 -0.2940908951 0 -3.8919958734 -0.4291113315 0.9051333064 0 -4.5414315452 0.7697092981 1.006410072 0 0.0479099173 -0.9396363572 1.7467282873 0 -1.2777105946 1.4684055928 -1.0661985628 0 2.4024584006 -0.2532632524 1.1518913954 0 4.5125377854 0.4906903737 0.8663761385 0 3.3741144783 -0.389145806 -0.8695268554 0 5.7616500319 1.0792450485 1.4361787895 0 -0.3032732552 3.3849257133 -2.0642172931 0 2.1646405171 -1.3275725768 -2.7009768149 0 -4.2419672642 -1.3521602228 1.3427860631 0 0.5524329202 -1.2042025102 -0.2369722434 0 -5.473468658 0.9744677597 1.5144196103 0 6.3493371404 0.2790377277 1.9005320457 0 6.3674253405 1.5373233034 0.654517503 0 5.5253596342 1.8092124832 2.2118580745 0 -0.2144310043 2.9159241666 -3.044988781 0 -0.5778018516 4.4325576826 -2.1630399957 0 0.6318515734 3.2825395222 -1.5116883955 0 1.9470689163 -2.2657953621 -2.1887660212 0 2.406127583 -1.5160950433 -3.7447758226 0 1.3212000978 -0.6424459007 -2.62168113 0 1.4598845494 -0.1310278867 2.9489924235 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6992,-1.7764,-.1265;-3.6978,2.0423,.2114;-2.2884,-2.8427,.6766;-1.4843,-1.9954,-1.5545;-1.3882,2.7774,-1.3194;-.7993,-.9371,2.6236;-.3419,.7826,-1.4221;3.3634,-.7183,-2.1514;-.166,-1.4205,.4703;1.3235,-.4411,1.9926;3.4797,.3047,1.7048;2.2945,-.6236,-.1258;4.5078,.1645,-.4304;-2.6897,-.3122,.1615;-2.4283,.9678,-.2941;-3.892,-.4291,.9051;-4.5414,.7697,1.0064;.0479,-.9396,1.7467;-1.2777,1.4684,-1.0662;2.4025,-.2533,1.1519;4.5125,.4907,.8664;3.3741,-.3891,-.8695;5.7617,1.0792,1.4362;-.3033,3.3849,-2.0642;2.1646,-1.3276,-2.701;-4.242,-1.3522,1.3428;.5524,-1.2042,-.237;-5.4735,.9745,1.5144;6.3493,.279,1.9005;6.3674,1.5373,.6545;5.5254,1.8092,2.2119;-.2144,2.9159,-3.045;-.5778,4.4326,-2.163;.6319,3.2825,-1.5117;1.9471,-2.2658,-2.1888;2.4061,-1.5161,-3.7448;1.3212,-.6424,-2.6217;1.4599,-.131,2.949; 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 thifensulfuron_methyl CONF31 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 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 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 1258 A 1108 A 1108 1621 1258 100 100 2728.2568458013 38 38 38 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 -0.0455472791 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323330 0.000000 1.459113 5.105443 0.000000 1.460604 4.931638 2.518368 0.000000 4.717722 2.866730 6.031538 4.779521 0.000000 3.012861 4.805946 3.104813 4.364154 5.449040 0.000000 3.173203 3.939212 4.619067 3.006572 2.254899 4.419799 0.000000 5.554205 7.941264 6.667319 5.048449 5.957280 6.338451 4.063676 0.000000 1.683269 4.952901 2.563165 2.483566 4.724289 2.295954 2.909580 4.452291 0.000000 3.925573 5.878181 4.532734 4.783434 5.355483 2.269435 3.991395 4.627137 2.344197 0.000000 5.874159 7.534355 6.650950 6.368251 6.241541 4.549323 4.960947 3.991217 4.218032 2.299667 0.000000 4.156712 6.567224 5.154719 4.266365 5.153046 4.150770 3.257073 2.292248 2.654135 2.337469 2.370150 0.000000 6.510469 8.442209 7.513812 6.467884 6.510078 6.221415 4.988553 2.247339 5.016794 4.046949 2.373978 2.369122 0.000000 1.791124 2.561665 2.613413 2.689029 3.664984 3.166477 3.036152 6.492591 2.773573 4.413086 6.389391 5.002165 7.237536 0.000000 2.844395 1.738316 3.934687 3.355654 2.325395 3.846512 2.378991 6.311528 3.377291 4.614071 6.272145 4.986530 6.983803 1.383563 0.000000 2.772715 2.574221 2.906727 3.781554 4.636706 3.574409 4.414436 7.878204 3.880051 5.327671 7.451211 6.274812 8.526030 1.418529 2.352034 0.000000 3.980537 1.721355 4.270163 4.852864 4.402604 4.419569 4.851162 8.641264 4.922253 6.069258 8.064937 7.067750 9.182595 2.305055 2.489179 1.367185 0.000000 2.694680 5.027854 3.197693 3.789470 5.027909 1.219293 3.627605 5.122142 1.380642 1.391458 3.650713 2.941649 5.084284 3.225091 3.732934 4.061007 4.952978 0.000000 3.404359 2.796174 4.758608 3.504144 1.337805 4.430620 1.213575 5.243922 3.455781 4.446192 5.627242 4.245184 5.964648 2.582889 1.473267 3.784337 3.928837 3.933001 0.000000 4.558234 6.585383 5.379159 5.046382 5.446225 3.589523 3.902575 3.471454 2.902408 1.380667 1.333264 1.334641 2.666614 5.187909 5.188239 6.301743 7.020345 2.523656 4.629008 0.000000 6.686610 8.381304 7.576306 6.928395 6.695189 5.774232 5.374775 3.448017 5.069346 3.508071 1.343191 2.673159 1.337222 7.281043 7.053305 8.454805 9.059350 4.770090 6.182050 2.255531 0.000000 5.311764 7.555955 6.361963 5.162648 5.736643 5.469874 3.935377 1.323445 3.923183 3.521304 2.668273 1.331810 1.335887 6.151315 5.986662 7.479798 8.216931 4.267490 5.012849 2.246934 2.254657 0.000000 8.140050 9.586914 8.986775 8.420246 7.848414 6.965720 6.746223 4.674733 6.505282 4.724210 2.424687 4.166609 2.427578 8.659450 8.371439 9.785194 10.316686 6.067878 7.481038 3.624992 1.493771 3.629432 0.000000 5.687087 4.301660 7.087733 5.531950 1.449469 6.395474 2.680692 5.503454 5.434579 5.808817 6.164753 5.155032 6.015603 4.931246 3.673056 6.020204 5.850649 5.774814 2.370363 5.558845 6.336956 5.403155 7.372397 0.000000 4.664612 7.362498 5.790785 3.882640 5.601972 6.106449 3.517242 1.452691 3.936719 4.850075 4.878998 2.672835 3.587766 5.726193 5.670691 7.105921 7.944477 4.940964 4.726497 4.006905 4.641628 2.386982 5.987262 5.357584 0.000000 2.967242 3.619139 2.545952 4.051278 5.681921 3.696638 5.235651 8.393571 4.168842 5.676860 7.905769 6.738901 9.055574 2.210573 3.369153 1.079833 2.169138 4.328555 4.748222 6.737389 8.959041 7.989144 10.295281 7.039955 7.576097 0.000000 2.325798 5.367052 3.404356 2.551448 4.559688 3.175141 2.480254 3.435459 1.031123 2.479512 3.823146 1.839624 4.189968 3.386132 3.688567 4.653828 5.602659 2.063881 3.343632 2.501164 4.446625 3.004385 5.928702 5.013098 2.947160 5.050129 0.000000 4.950279 2.447629 5.041550 5.843976 5.288700 5.170378 5.915474 9.715605 5.915654 6.959243 8.980247 8.098480 10.201224 3.351904 3.541752 2.200527 1.081061 5.848366 4.950551 7.979284 10.018699 9.264036 11.235880 6.734083 9.022731 2.638039 6.642700 0.000000 8.550554 10.339599 9.265744 8.858626 8.745259 7.287268 7.487759 5.131115 6.883578 5.078003 2.876375 4.621957 2.972819 9.223768 9.073981 10.313932 10.938421 6.420032 8.269700 4.052365 2.118515 4.119666 1.096053 8.344040 6.423921 10.730686 6.353977 11.849533 0.000000 8.755609 10.087636 9.700958 8.888679 8.098407 7.833365 7.063815 4.688804 7.174145 5.580835 3.310744 4.676249 2.553424 9.257164 8.865010 10.449182 10.941491 6.874920 7.836690 4.378875 2.140311 3.872196 1.089860 7.436624 6.093470 11.017352 6.490366 11.885412 1.770921 0.000000 8.397514 9.440497 9.222383 8.820147 7.823352 6.907433 6.977453 5.486337 6.771674 4.771525 2.589426 4.671372 3.274491 8.728767 8.381402 9.767508 10.191857 6.146135 7.559337 3.889710 2.138839 4.353799 1.091038 7.398693 6.728284 10.302924 6.309314 11.052486 1.765587 1.791175 0.000000 5.721922 4.847843 7.163319 5.287268 2.091548 6.879051 2.683509 5.177505 5.582487 6.245954 6.559389 5.229229 6.058573 5.179663 4.032817 6.349583 6.304205 6.155869 2.672356 5.874152 6.597330 5.341702 7.692061 1.090765 4.877047 7.327357 5.044649 7.225990 8.631014 7.675136 7.861580 0.000000 6.629976 4.591965 7.994928 6.520020 2.026850 7.196859 3.731905 6.485669 6.431346 6.681053 6.961515 6.161608 6.861659 5.689978 4.349895 6.635766 6.258772 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3.979717 9.795411 7.116242 6.661008 7.501251 5.196135 6.840482 5.582260 1.787163 0.000000 4.078559 6.358048 5.361804 3.292414 4.553241 5.665386 2.497111 2.097005 3.518189 4.618687 4.926940 2.679025 3.950607 4.893092 4.697781 6.297725 7.037590 4.559889 3.691823 3.944671 4.861602 2.710842 6.256840 4.378288 1.089531 6.868007 2.567764 8.117220 6.825079 6.399161 6.859205 3.898634 5.438035 4.136762 1.792872 1.789322 0.000000 4.705879 6.230513 5.154291 5.694297 5.898289 2.420607 4.815368 5.475548 3.232648 1.014584 2.412009 3.223887 4.560461 5.002203 5.181003 5.736623 6.371872 2.023106 5.116090 2.032968 3.747335 4.279251 4.717897 6.372043 5.818123 6.048320 3.482175 7.165997 5.017387 5.668507 4.564645 6.929290 7.149221 5.677654 5.584903 6.900748 5.595819 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6493,-1.5718,.9927;3.8043,1.5591,-1.0676;2.199,-2.9105,.8063;1.4175,-1.0789,2.3479;1.518,3.0096,-.1257;.8001,-2.1102,-1.8475;.3905,1.339,.8856;-3.3772,.489,2.1488;.1354,-1.4913,.2612;-1.3041,-1.3036,-1.5794;-3.4297,-.4394,-1.7326;-2.2938,-.4255,.3476;-4.4748,.4858,.1878;2.7005,-.454,.0688;2.489,.8967,-.144;3.9012,-.95,-.5008;4.5997,.0344,-1.1428;-.0514,-1.6677,-1.0953;1.3555,1.7419,.2698;-2.3793,-.7032,-.955;-4.4588,.1568,-1.1083;-3.3672,.1699,.8645;-5.6795,.4452,-1.9194;.4546,3.9337,.215;-2.2075,.1744,2.9508;4.2156,-1.9813,-.4394;-.5776,-.9412,.7634;5.5422,-.0579,-1.6642;-6.2968,-.4595,-1.9627;-6.2705,1.2395,-1.4637;-5.4092,.7108,-2.9425;.341,3.9902,1.2983;.7711,4.8928,-.1884;-.4808,3.6123,-.2455;-2.0255,-.9012,2.9505;-2.4624,.5125,3.9528;-1.3363,.7112,2.5766;-1.4223,-1.4808,-2.5714; 0.3084233 0.1336353 0.1234867 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= 1108 RedAO= T EigKep= 2.91D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.95D-07 NBFU= 1106 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= 1226 1226 1226 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.03011700217 -1987.16902866878 -0.138911666607 -1987.16545868163 0.003569987148 -1987.17194045172 -0.006481770087 -1987.17209829869 -0.000157846974 -1987.17211378645 -0.000015487760 -1987.17211643172 -0.000002645264 -1987.17211662879 -0.000000197078 -1987.17211666019 -0.000000031399 -1987.17211666252 -0.000000002322 -1987.17211666280 -0.000000000284 -1987.17211666280 -0.000000000001 -1987.17211666 12 1.980840676039e+03 -1.013463104149e+04 3.438402038179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321434430 LenY= 11319850608 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.40919 7.43044 7.44942 7.45890 7.49225 7.49526 7.50460 7.56961 7.59187 7.59462 7.62336 7.64083 7.71765 7.71901 7.83151 7.83546 7.87127 7.90367 7.92729 7.92861 7.93493 7.94718 7.98576 8.00339 8.01920 8.03449 8.07103 8.09181 8.10109 8.16366 8.19541 8.19830 8.22861 8.23982 8.28075 8.35468 8.44334 8.46821 8.51533 8.54130 8.73579 9.19174 10.31093 10.32680 10.36701 10.40469 10.43735 10.47758 10.50330 10.53949 10.57736 10.64533 10.66630 10.68556 10.71488 10.72839 10.75428 10.90564 10.98279 11.05280 11.17369 11.21082 11.27657 11.31243 11.46853 11.51667 11.79489 14.33941 14.36197 14.37432 14.38322 14.39515 14.40516 14.41101 14.42105 14.43815 14.45302 14.45726 14.47430 14.48892 14.49787 14.50594 14.51133 14.51796 14.53661 14.65742 14.67760 14.70067 14.77205 14.80632 14.86542 14.93559 15.02786 15.09022 15.09251 15.09689 15.22673 17.42790 17.87243 17.93733 17.97837 17.99527 18.25454 23.99339 24.29771 24.29805 24.42012 24.73826 25.03260 25.11223 25.16378 25.17965 25.25120 25.37598 25.52877 35.97228 36.14863 36.29830 36.30106 36.43266 50.07924 50.19097 50.22246 50.28332 50.47605 50.48363 189.64601 190.22964 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1.252083 -0.178289 -0.658319 -0.619398 -0.555542 -0.802818 -0.665615 -0.663581 -0.619930 -0.992171 -1.007913 -0.953864 -1.062006 -0.043356 0.402413 0.129249 -0.513823 1.387042 0.547182 1.411444 0.685790 1.333042 -0.297543 -0.062040 -0.178329 0.190452 0.428510 0.191047 0.181601 0.162919 0.163622 0.177818 0.161440 0.184390 0.192883 0.163929 0.250343 0.277338 -0.00000 -0.2925 6.7452 -3.4806 7.5959 -138.4463 -158.1812 -159.7165 14.4222 -1.8645 0.1154 13.6683 -6.0665 -7.6018 14.4222 -1.8645 0.1154 125.5349 117.1758 21.8247 -29.7412 -12.4635 -104.4618 -30.4407 20.5531 5.0213 14.1021 -7204.8311 -2351.6891 -1747.9400 44.9738 88.7082 106.8138 27.0687 -84.7989 19.5305 -1812.5150 -1578.6130 -749.1578 -44.1349 -1.0672 38.4905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Single Point thifensulfuron_methyl CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.1721167 RMSD=4.988e-09 Dipole=0.2367248,2.9785529,-0.056288 Quadrupole=9.3557607,-3.9897481,-5.3660126,-10.6775191,3.763303,-0.6211845 PG=C01[X(C12H13N5O6S2)] 0 -1.6991631567 -1.7764246665 -0.1264566397 0 -3.697817296 2.0422644668 0.2114385288 0 -2.2884158341 -2.8426895691 0.6765817697 0 -1.4842527307 -1.995400872 -1.5544718301 0 -1.3882209377 2.7773711941 -1.3194178363 0 -0.7992542299 -0.9371163801 2.6236441014 0 -0.3419251396 0.7825561403 -1.4221194768 0 3.3633734375 -0.7182583256 -2.1513519248 0 -0.166014859 -1.4204772381 0.4703268991 0 1.3234935145 -0.4410541174 1.9926123662 0 3.4797459922 0.3047310485 1.704780765 0 2.2944935251 -0.6236179389 -0.1257808218 0 4.50783388 0.1644499754 -0.4304304448 0 -2.6896940382 -0.3121612856 0.1614811853 0 -2.4282675539 0.9678219107 -0.2940908951 0 -3.8919958734 -0.4291113315 0.9051333064 0 -4.5414315452 0.7697092981 1.006410072 0 0.0479099173 -0.9396363572 1.7467282873 0 -1.2777105946 1.4684055928 -1.0661985628 0 2.4024584006 -0.2532632524 1.1518913954 0 4.5125377854 0.4906903737 0.8663761385 0 3.3741144783 -0.389145806 -0.8695268554 0 5.7616500319 1.0792450485 1.4361787895 0 -0.3032732552 3.3849257133 -2.0642172931 0 2.1646405171 -1.3275725768 -2.7009768149 0 -4.2419672642 -1.3521602228 1.3427860631 0 0.5524329202 -1.2042025102 -0.2369722434 0 -5.473468658 0.9744677597 1.5144196103 0 6.3493371404 0.2790377277 1.9005320457 0 6.3674253405 1.5373233034 0.654517503 0 5.5253596342 1.8092124832 2.2118580745 0 -0.2144310043 2.9159241666 -3.044988781 0 -0.5778018516 4.4325576826 -2.1630399957 0 0.6318515734 3.2825395222 -1.5116883955 0 1.9470689163 -2.2657953621 -2.1887660212 0 2.406127583 -1.5160950433 -3.7447758226 0 1.3212000978 -0.6424459007 -2.62168113 0 1.4598845494 -0.1310278867 2.9489924235