Gaussian 16 GINC-GARGANTILLA APULGAR Optimization tritosulfuron CONF6 water EM64L-G16RevC.01 5-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 112 112 700 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C13H9F6N5O4S)] C1[X(C13H9F6N5O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 436.22561919999987 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2312,-.0093,-1.6832;-3.5715,-2.4356,.536;-1.6978,-1.4475,.9608;-3.1812,-1.6436,2.4843;5.6285,.458,2.0766;6.4036,.014,.1176;5.6805,1.989,.5628;-2.4493,.7794,-2.8768;-2.2711,-1.454,-1.7769;-.9476,2.5808,-1.0001;2.4911,-2.6449,-.3398;-.7093,.3231,-1.0855;1.0408,1.7093,-.4051;3.1917,1.219,.1705;1.7029,-.5127,-.3844;3.9198,-1.0251,.1913;-3.3628,.5737,-.4324;-3.6309,-.0939,.774;-4.0165,1.7579,-.7384;-4.5582,.4645,1.6409;-3.0149,-1.4079,1.1817;-4.9394,2.2981,.1442;-5.2072,1.6521,1.3336;-.2656,1.592,-.8498;1.9973,.7637,-.203;4.0837,.269,.3378;2.6892,-1.3679,-.1773;5.47,.6971,.7732;1.2015,-3.1029,-.7654;-3.82,2.2724,-1.6667;-4.7938,-.0219,2.576;-.0756,-.4666,-.9132;-5.4406,3.2215,-.1096;-5.9235,2.0614,2.0321;1.3314,2.6662,-.2383;.9301,-2.674,-1.7291;.4384,-2.8709,-.0248;1.2952,-4.18,-.8617; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5113586/Gau-3614.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5113586/" chk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tritosulfuron CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4472 1.4483 1.6685 1.7846 1.3352 1.3361 1.3342 1.3347 1.3296 1.3258 1.2105 1.3025 1.4331 1.3647 1.0272 1.385 1.3601 1.0138 1.3317 1.3138 1.3225 1.3218 1.3127 1.3296 1.4046 1.3869 1.3868 1.5074 1.3865 1.0794 1.3878 1.08 1.3797 1.0809 1.0811 1.5148 1.0891 1.0885 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 119.0897 108.9279 107.7248 104.3042 110.714 105.1981 119.1594 122.9343 118.0103 119.0351 130.7077 113.7686 115.4801 113.4197 115.9031 113.616 124.5914 115.0388 120.354 118.241 124.6533 117.0732 120.3966 120.7213 118.8816 121.2487 120.3826 118.3686 107.9492 106.5127 111.7041 106.1976 112.5801 111.5402 119.7034 119.4697 120.8269 120.0556 119.3886 120.5556 123.6992 120.1401 116.1586 115.7711 119.6081 124.6207 127.8747 116.9764 115.1418 120.0856 115.3503 124.5631 107.823 108.1025 109.8007 108.1109 110.8404 112.0272 111.1762 111.1361 105.4132 110.0857 109.4999 109.4117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 7 51.735 -126.6076 179.8943 1.5517 -63.5214 118.136 167.5808 -10.9761 35.7799 -142.777 -76.3336 105.1094 1.0317 -178.6325 59.4587 -63.5401 178.0225 3.0845 -177.437 -178.5891 0.8894 -177.7317 2.77 -0.2803 -179.7785 176.6254 -3.2343 -0.7909 179.3494 -179.2702 0.5816 -0.6005 -179.5734 179.5205 -0.326 -179.6167 0.0148 0.3359 179.3248 179.6362 -0.011 -178.6129 -0.7527 -0.1281 177.7321 178.7908 -0.959 0.1675 -179.5824 -0.0946 179.7449 -178.1179 1.7216 -76.3635 45.2877 164.5586 101.5194 -136.8293 -17.5584 0.0178 -179.9666 179.7722 -0.2122 0.2803 -179.9086 -179.5624 0.2487 -0.2392 179.9519 179.745 -0.0639 102.4591 -138.5193 -17.6673 -76.6454 42.3763 163.2282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 729 A 700 A 1130 729 3251.5739234919 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= 700 RedAO= T EigKep= 1.08D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 4.50D-07 NBFU= 699 Berny optimization. local minimum Step number 23 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00374 0.00558 0.00968 0.01173 0.01438 0.01594 0.01835 0.01916 0.01969 0.02069 0.02244 0.02265 0.02271 0.02286 0.02305 0.02311 0.02377 0.02600 0.02635 0.02787 0.02880 0.03393 0.04008 0.04922 0.04946 0.08220 0.10264 0.10496 0.10547 0.10807 0.10858 0.11112 0.11805 0.12332 0.14099 0.15026 0.15761 0.15946 0.15997 0.16003 0.16022 0.16046 0.16118 0.16219 0.20149 0.22005 0.22422 0.22824 0.23263 0.23584 0.24237 0.24444 0.24759 0.24834 0.24974 0.25003 0.25007 0.25042 0.25196 0.25300 0.25728 0.26128 0.26339 0.27476 0.28296 0.30180 0.30420 0.33079 0.33968 0.34975 0.35163 0.35351 0.35849 0.35876 0.35908 0.36048 0.37152 0.40146 0.40995 0.43494 0.43874 0.45342 0.46056 0.47482 0.47816 0.48218 0.49075 0.51260 0.51932 0.52914 0.54224 0.54787 0.57141 0.57561 0.58247 0.59631 0.60081 0.60576 0.60981 0.63248 0.65140 0.66291 0.73862 0.91832 0.97254 0.99989 1.07503 -1.09310181e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.75767 2.76133 3.19617 3.41881 2.55903 2.56133 2.55098 2.55261 2.54863 2.53041 2.30501 2.48777 2.75231 2.60168 1.94479 2.63662 2.59146 1.91829 2.54129 2.50009 2.51770 2.51646 2.50015 2.53731 2.66685 2.63019 2.63187 2.85875 2.63295 2.04181 2.63475 2.04310 2.62130 2.04615 2.04650 2.88967 2.05937 2.05774 2.05351 2.07981 1.89380 1.88482 1.80876 1.93399 1.84822 2.07071 2.14685 2.02943 2.05404 2.28475 1.97675 2.02138 1.97377 2.02140 1.97773 2.17329 2.00550 2.10440 2.06427 2.17361 2.04489 2.09681 2.09290 2.09347 2.11355 2.08470 2.08493 1.86813 1.85396 1.96147 1.85054 1.96677 1.95503 2.09114 2.08445 2.10759 2.09613 2.08368 2.10337 2.16344 2.09619 2.02353 2.02074 2.08429 2.17815 2.23917 2.04406 1.99992 2.09479 2.01225 2.17614 1.87339 1.87878 1.92654 1.87952 1.93370 1.96833 1.92114 1.91837 1.82478 1.93411 1.93074 1.93191 1.07903 -2.41472 -2.97733 -0.18789 -0.94070 1.84874 2.97124 -0.16877 0.66414 -2.47587 -1.28612 1.85706 -0.00561 3.13860 1.04479 -1.09028 3.11885 -0.20640 2.94297 -2.99120 0.15816 3.07520 -0.07385 -0.03841 3.09572 -3.12187 0.01755 -0.00884 3.13058 3.13650 -0.00279 0.00006 -3.13235 -3.13497 0.00424 3.14132 -0.00315 0.00086 3.13347 3.13963 0.00079 -3.12748 -0.01796 0.01245 3.12196 3.13051 -0.01332 -0.00957 3.12978 -0.00843 3.13296 -3.12032 0.02107 -1.30598 0.80652 2.89151 1.80386 -2.36682 -0.28183 0.00238 -3.14108 -3.13696 0.00275 0.00149 -3.13883 -3.13990 0.00297 0.00167 -3.14122 -3.13803 0.00228 2.02654 -2.18390 -0.07566 -1.10713 0.96561 3.07385 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00015 -0.00019 0.00016 0.00012 0.00014 0.00025 -0.00017 -0.00006 0.00013 0.00001 0.00003 -0.00011 -0.00012 0.00001 0.00010 -0.00006 -0.00008 0.00006 -0.00007 0.00009 -0.00011 -0.00018 -0.00004 -0.00011 0.00007 0.00006 0.00001 0.00000 0.00003 0.00001 0.00010 0.00008 0.00003 -0.00000 -0.00000 -0.00004 -0.00008 -0.00007 0.00003 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00013 -0.00013 -0.00013 2.75768 2.76134 3.19613 3.41881 2.55899 2.56139 2.55098 2.55259 2.54864 2.53041 2.30501 2.48779 2.75227 2.60167 1.94480 2.63662 2.59145 1.91829 2.54128 2.50009 2.51769 2.51645 2.50015 2.53729 2.66686 2.63018 2.63187 2.85872 2.63296 2.04180 2.63475 2.04310 2.62130 2.04614 2.04650 2.88965 2.05938 2.05774 2.05351 2.07980 1.89378 1.88486 1.80872 1.93401 1.84823 2.07075 2.14688 2.02941 2.05404 2.28473 1.97676 2.02139 1.97378 2.02141 1.97773 2.17326 2.00553 2.10440 2.06428 2.17358 2.04490 2.09681 2.09292 2.09346 2.11355 2.08471 2.08493 1.86811 1.85398 1.96147 1.85054 1.96676 1.95505 2.09115 2.08445 2.10759 2.09614 2.08367 2.10338 2.16345 2.09619 2.02351 2.02075 2.08429 2.17815 2.23916 2.04405 1.99994 2.09482 2.01223 2.17614 1.87339 1.87877 1.92656 1.87951 1.93370 1.96833 1.92116 1.91840 1.82479 1.93409 1.93072 1.93189 1.07898 -2.41472 -2.97742 -0.18794 -0.94078 1.84870 2.97125 -0.16883 0.66412 -2.47596 -1.28611 1.85699 -0.00552 3.13884 1.04473 -1.09034 3.11879 -0.20640 2.94302 -2.99123 0.15818 3.07505 -0.07404 -0.03825 3.09584 -3.12173 0.01780 -0.00901 3.13052 3.13663 -0.00278 0.00009 -3.13246 -3.13508 0.00425 3.14142 -0.00321 0.00079 3.13353 3.13957 0.00089 -3.12759 -0.01814 0.01241 3.12185 3.13059 -0.01326 -0.00956 3.12978 -0.00840 3.13297 -3.12022 0.02115 -1.30595 0.80652 2.89151 1.80382 -2.36690 -0.28191 0.00242 -3.14107 -3.13692 0.00278 0.00150 -3.13884 -3.13987 0.00298 0.00163 -3.14124 -3.13805 0.00227 2.02652 -2.18391 -0.07568 -1.10726 0.96549 3.07372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000460 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.449208e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4593 1.4612 1.6913 1.8092 1.3542 1.3554 1.3499 1.3508 1.3487 1.339 1.2198 1.3165 1.4565 1.3767 1.0291 1.3952 1.3713 1.0151 1.3448 1.323 1.3323 1.3317 1.323 1.3427 1.4112 1.3918 1.3927 1.5128 1.3933 1.0805 1.3942 1.0812 1.3871 1.0828 1.083 1.5291 1.0898 1.0889 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 119.1642 108.5067 107.992 103.6342 110.8094 105.8953 118.6431 123.0052 116.2777 117.6878 130.9063 113.2596 115.8168 113.0886 115.8178 113.3153 124.5202 114.9066 120.5731 118.274 124.5387 117.1633 120.1386 119.9144 119.9469 121.0975 119.4445 119.458 107.0361 106.2239 112.3841 106.0281 112.6875 112.0151 119.8138 119.4302 120.7559 120.0996 119.3859 120.5144 123.9562 120.1029 115.9395 115.7799 119.4209 124.799 128.2951 117.116 114.5871 120.0227 115.2934 124.6837 107.3372 107.646 110.3828 107.6886 110.793 112.7769 110.0734 109.9142 104.5521 110.8162 110.623 110.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 61.8237 -138.3532 -170.5882 -10.7651 -53.8979 105.9252 170.2397 -9.6697 38.0527 -141.8567 -73.6891 106.4015 -0.3212 179.8286 59.8622 -62.4682 178.6969 -11.826 168.6195 -171.3833 9.0621 176.1958 -4.2313 -2.2009 177.372 -178.8701 1.0053 -0.5065 179.369 179.7082 -0.1597 0.0035 -179.4705 -179.6203 0.2431 179.9842 -0.1805 0.0494 179.5345 179.8877 0.0455 -179.1913 -1.0292 0.7132 178.8754 179.3652 -0.7634 -0.5481 179.3233 -0.4828 179.5055 -178.7813 1.207 -74.8271 46.2102 165.6715 103.3537 -135.6091 -16.1478 0.1366 -179.9709 -179.7347 0.1578 0.0852 -179.8416 -179.9031 0.1701 0.0955 -179.9785 -179.7956 0.1304 116.1121 -125.1284 -4.3352 -63.4339 55.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454773929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.22561919999987 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0.2811689 0.0846625 0.0809505 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= 705 704 704 704 705 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= 700 RedAO= T EigKep= 1.18D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 4.93D-07 NBFU= 699 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= 708 708 708 708 708 MxSgAt= 38 MxSgA2= 38. 1 1.79165013e+00 -3.35724392e-01 1.80153016e+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 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002715033 0.002693918 0.004383129 -0.005519694 -0.013677605 -0.008137530 0.016005490 -0.001849528 -0.003208211 -0.001891854 -0.003396796 0.015842331 0.003048394 -0.002254199 0.015841140 0.012122316 -0.006815554 -0.006712257 0.004015395 0.014217359 -0.001390380 -0.001643848 0.007258706 -0.013770251 0.000551602 -0.015271034 -0.001457243 -0.009125801 0.014495313 -0.001527855 0.005057189 -0.011983107 0.000435721 0.003970361 -0.005577657 0.000007466 0.000729867 0.005865447 0.001394452 0.004138115 0.011855130 0.001916459 -0.010270774 -0.004221159 -0.003121251 0.010399017 -0.007724538 0.002474977 -0.002601616 -0.000069793 0.000379333 -0.000039220 0.000596123 0.001073504 -0.000697568 0.004420733 -0.004053378 -0.002542657 -0.000943145 0.004851047 -0.004452535 0.012515312 -0.002008737 -0.001909058 0.004150463 -0.001368662 -0.003298602 0.001647939 0.003403347 0.004572028 -0.003854289 0.001147897 -0.001820738 0.000878235 -0.000072985 0.001243890 0.000694974 -0.000287058 -0.001282586 0.002760222 -0.000178838 -0.008495481 -0.001613973 -0.004085331 -0.010786007 -0.005920331 -0.003694476 0.001760393 -0.000888495 -0.000809918 0.001156026 -0.001914909 0.000340335 0.000324578 -0.001271343 0.000885275 -0.000579813 0.001168790 -0.000340183 -0.000923370 0.000494179 0.000944705 -0.000554618 0.001224267 -0.000324994 0.000911681 0.001714736 -0.000737562 -0.000190700 0.001918251 0.001763102 0.001335232 -0.001322641 0.000202880 0.016005490 0.005713354 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2073.26486167326 -2073.26486456613 -0.000002892869 -2073.26486456083 0.000000005299 -2073.26486459669 -0.000000035863 -2073.26486459842 -0.000000001724 -2073.26486459871 -0.000000000288 -2073.26486459883 -0.000000000123 -2073.26486459879 0.000000000040 -2073.26486459900 -0.000000000207 -2073.26486459877 0.000000000229 -2073.26486460 10 2.067093878353e+03 -1.141020023465e+04 4.007400785669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 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) PT102792.700S Mon Jun 5 15:33:41 2023 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 F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.710435 -0.032625 -0.072634 -0.133830 -0.105240 -0.108688 -0.123501 -0.145475 -0.317970 -0.337548 -0.165834 -0.608191 -0.490996 -0.063105 -0.341816 -0.221146 -0.616499 -0.087321 0.101320 -0.170479 0.520298 -0.334940 -0.111371 0.392756 0.186175 -0.329814 0.364093 0.575343 -0.248444 0.210490 0.185771 0.535910 0.183966 0.184937 0.428370 0.195042 0.196793 0.195769 -0.00000 -89.10804 -24.73464 -24.73270 -24.73248 -24.73019 -24.72966 -24.72585 -19.19660 -19.15343 -19.15301 -19.13420 -14.39150 -14.38239 -14.35466 -14.35336 -14.35055 -10.45247 -10.45157 -10.35525 -10.34353 -10.33516 -10.30432 -10.24863 -10.23915 -10.22694 -10.21062 -10.20749 -10.20180 -10.20060 -8.16869 -6.13196 -6.13106 -6.12950 -1.34172 -1.33650 -1.25393 -1.25094 -1.24875 -1.24526 -1.16146 -1.13245 -1.10308 -1.06322 -1.04832 -0.99495 -0.95846 -0.94181 -0.92002 -0.90495 -0.81287 -0.80324 -0.78797 -0.75014 -0.73987 -0.72811 -0.71043 -0.68187 -0.66984 -0.65141 -0.63643 -0.62824 -0.62151 -0.62008 -0.61653 -0.60809 -0.60136 -0.59636 -0.56876 -0.56547 -0.54631 -0.53593 -0.52471 -0.52166 -0.50712 -0.50200 -0.49549 -0.49453 -0.49355 -0.49103 -0.48613 -0.48271 -0.47749 -0.47016 -0.46573 -0.45626 -0.45614 -0.45217 -0.45092 -0.44501 -0.43783 -0.43549 -0.43248 -0.42936 -0.41497 -0.40690 -0.40143 -0.39714 -0.38791 -0.38138 -0.37788 -0.37706 -0.36549 -0.35200 -0.34703 -0.33093 -0.32496 -0.31691 -0.31607 -0.31374 -0.29843 -0.29278 -0.28951 -0.08545 -0.07387 -0.05898 -0.04550 -0.00382 -0.00319 0.00690 0.01679 0.01762 0.02347 0.02909 0.02994 0.03539 0.03759 0.04079 0.04535 0.04872 0.05084 0.05458 0.05769 0.06096 0.06353 0.06960 0.07135 0.07560 0.08074 0.08187 0.08531 0.08741 0.08998 0.09351 0.09399 0.09586 0.10072 0.10486 0.10787 0.11036 0.11107 0.11783 0.12063 0.12232 0.12637 0.13127 0.13731 0.14059 0.14181 0.14404 0.14859 0.15176 0.15672 0.15946 0.16141 0.16375 0.16814 0.17252 0.17454 0.17542 0.17731 0.18019 0.18259 0.18369 0.18723 0.19013 0.19166 0.19560 0.19837 0.20052 0.20280 0.20752 0.20869 0.21152 0.21526 0.21573 0.22039 0.22261 0.22762 0.22928 0.23111 0.23429 0.23476 0.23822 0.24029 0.24317 0.24460 0.24680 0.24838 0.25365 0.25686 0.25885 0.26091 0.26431 0.26703 0.27082 0.27509 0.27786 0.28144 0.28395 0.28715 0.28801 0.29363 0.29640 0.29760 0.29872 0.30419 0.30680 0.30969 0.31181 0.31505 0.31916 0.32227 0.32292 0.32428 0.32853 0.33276 0.33499 0.34071 0.34502 0.34530 0.34930 0.35412 0.35659 0.36213 0.36351 0.36526 0.36965 0.37463 0.37617 0.38014 0.38177 0.38238 0.38721 0.40016 0.40328 0.40456 0.40584 0.41173 0.41438 0.41870 0.42056 0.42458 0.43120 0.43781 0.44122 0.44622 0.45155 0.45284 0.45737 0.46235 0.46989 0.47406 0.48163 0.48523 0.49384 0.49696 0.50541 0.50697 0.51631 0.51872 0.52344 0.53058 0.53319 0.53872 0.54654 0.55125 0.55437 0.55997 0.56794 0.57366 0.58029 0.58936 0.59324 0.59816 0.60021 0.61186 0.61851 0.62054 0.63469 0.63664 0.64598 0.65252 0.66227 0.66541 0.67249 0.68178 0.68622 0.68904 0.70351 0.70589 0.71128 0.71589 0.71679 0.72779 0.73306 0.73931 0.74420 0.74883 0.75443 0.76280 0.77181 0.77462 0.78784 0.79976 0.80153 0.81844 0.82424 0.83273 0.83834 0.84584 0.84652 0.85606 0.86410 0.87114 0.87488 0.88550 0.89286 0.89701 0.90140 0.91168 0.92248 0.93196 0.93584 0.93846 0.94702 0.95022 0.95513 0.95891 0.96829 0.97547 0.98278 0.99656 1.00640 1.01040 1.01094 1.01940 1.02401 1.03975 1.04352 1.04826 1.05110 1.05436 1.06383 1.07208 1.08215 1.08580 1.09079 1.09858 1.10963 1.12951 1.14141 1.14714 1.15269 1.16082 1.16628 1.17874 1.18582 1.19528 1.20082 1.20584 1.21716 1.22521 1.23365 1.24051 1.24886 1.26010 1.27626 1.29289 1.29353 1.29540 1.30798 1.31553 1.32198 1.32942 1.33291 1.35367 1.36521 1.37605 1.38360 1.39210 1.39613 1.40361 1.41152 1.41299 1.42608 1.43371 1.44092 1.45044 1.45789 1.46880 1.47064 1.47318 1.47534 1.47898 1.48942 1.49319 1.50428 1.50930 1.51579 1.51922 1.53053 1.53896 1.54124 1.55074 1.56260 1.56541 1.57085 1.58636 1.59716 1.59869 1.60135 1.61479 1.62564 1.63729 1.63861 1.65165 1.65988 1.66575 1.67754 1.68401 1.68717 1.69507 1.70940 1.72085 1.73264 1.73299 1.73803 1.74223 1.75429 1.75991 1.77856 1.78759 1.78997 1.79797 1.80409 1.82496 1.83050 1.84377 1.85025 1.85312 1.87312 1.88649 1.89963 1.90875 1.91195 1.91448 1.92093 1.93612 1.94162 1.94967 1.96121 1.96974 1.97524 1.98443 2.00957 2.02852 2.03662 2.03789 2.04896 2.05822 2.06854 2.07902 2.08872 2.10015 2.10766 2.11289 2.14101 2.15515 2.18036 2.19098 2.20772 2.22087 2.23175 2.24408 2.24779 2.26150 2.27280 2.27681 2.32259 2.32466 2.36415 2.37571 2.38572 2.39519 2.40534 2.43654 2.45789 2.47867 2.51489 2.52204 2.52749 2.53520 2.55405 2.57016 2.57757 2.59595 2.60114 2.62341 2.66239 2.66738 2.68632 2.69901 2.72723 2.73258 2.73321 2.73442 2.74666 2.75014 2.75855 2.76930 2.78248 2.78765 2.79384 2.80363 2.81065 2.81265 2.81413 2.82297 2.82558 2.82695 2.83912 2.84901 2.85509 2.86193 2.87829 2.88175 2.88516 2.89950 2.90936 2.91766 2.91959 2.92843 2.93856 2.94652 2.96132 2.97942 2.99766 3.00580 3.01084 3.01883 3.04154 3.05165 3.07897 3.08639 3.10427 3.12438 3.13739 3.19205 3.21822 3.22761 3.23635 3.32304 3.32878 3.35174 3.36068 3.37467 3.40512 3.44748 3.48090 3.49183 3.52645 3.54002 3.54417 3.56494 3.57309 3.59007 3.61741 3.64487 3.67163 3.69119 3.70485 3.72539 3.72853 3.72920 3.74072 3.74359 3.74872 3.75089 3.76044 3.76460 3.76992 3.77311 3.78960 3.79751 3.81536 3.85030 3.87413 3.88220 3.88565 3.90190 3.90429 3.92278 3.92513 3.93584 3.94883 3.95561 3.97039 3.99320 4.01437 4.03115 4.09346 4.09396 4.10513 4.11007 4.16100 4.16631 4.16891 4.18701 4.19814 4.32940 4.36107 4.46029 4.50016 4.64711 4.67352 4.68681 4.76646 4.82148 4.88709 4.91625 4.93440 4.93921 4.96168 4.99954 5.00090 5.04859 5.08024 5.08168 5.09568 5.12177 5.16381 5.21773 5.26834 5.31242 5.31826 5.38063 5.79136 5.82877 6.28912 6.31913 6.33720 6.34088 6.35250 6.36764 6.36874 6.39905 6.41315 6.41495 6.42891 6.45804 6.48495 6.51658 6.71085 6.75424 6.76349 6.77902 8.19965 17.37308 17.42602 17.58520 23.49877 23.50998 23.60982 23.78501 23.83464 23.86001 23.87400 23.91637 23.92591 23.92994 24.03926 24.06536 24.16970 35.51069 35.56824 35.63006 35.69251 35.71003 49.87986 49.92524 49.94786 50.01504 66.72290 66.75668 66.76108 66.77062 66.81192 66.82623 189.31349 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 F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.632369 -0.032439 -0.047704 -0.125576 -0.110695 -0.109393 -0.132492 -0.164489 -0.330888 -0.331325 -0.169313 -0.476778 -0.468623 -0.048655 -0.298440 -0.214802 -0.255656 -0.126448 0.081484 -0.238483 0.299605 -0.309399 -0.130521 0.318110 0.168886 -0.345141 0.299296 0.616198 -0.234777 0.214396 0.188915 0.487955 0.187706 0.188454 0.426992 0.196759 0.196198 0.198715 -0.00000 1.77612024e+00 -4.16266340e-01 1.95107347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5144 -1.0580 4.9591 6.7892 -184.5657 -175.5544 -171.9229 -6.6047 34.8463 -9.3108 -7.2180 1.7933 5.4247 -6.6047 34.8463 -9.3108 257.6627 46.2032 69.0011 -12.0138 -82.0918 99.8999 -16.9302 18.5333 7.6624 -25.8095 -11942.4826 -2417.8572 -1874.8593 -192.0699 500.1590 78.9453 -62.3672 199.2711 -35.7185 -2355.8389 -2156.4521 -723.7756 -61.8953 54.7496 24.7484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2073.2648646 1.766E-9 7.686E-6 -0.9907006,4.3991672,-3.4084666,-10.3581561,-24.5574067,6.3489424 C01 [X(C13H9F6N5O4S1)] -1.9301195 0.8171291 1.6557497 0.000006404 0.000013948 0.000022449 0.000005882 0.000012763 0.000004465 0.000016815 0.000000012 -0.000010050 0.000000538 0.000003290 0.000002679 -0.000000827 0.000009219 -0.000005219 -0.000005143 0.000004543 0.000007017 0.000000581 0.000000334 0.000000624 0.000004593 -0.000002695 -0.000016410 0.000007792 -0.000021728 0.000000980 0.000003587 -0.000002814 -0.000003830 0.000001812 -0.000006183 0.000008814 -0.000011347 0.000002852 -0.000006338 0.000013417 -0.000001954 -0.000014146 -0.000002759 -0.000008926 -0.000003215 0.000017394 0.000003588 0.000005446 -0.000009815 -0.000001033 -0.000011168 -0.000005969 0.000004688 -0.000000562 0.000011946 -0.000012977 0.000000252 0.000004770 -0.000004801 -0.000009709 -0.000004479 0.000005263 -0.000001506 -0.000033975 0.000000601 0.000001723 -0.000003558 -0.000000006 -0.000001277 0.000001449 0.000001551 -0.000005388 -0.000004965 -0.000005176 0.000001451 -0.000013134 0.000002587 0.000008458 0.000007822 0.000006896 0.000010588 -0.000007750 0.000012992 0.000010164 0.000000258 -0.000004989 0.000001663 0.000001850 -0.000002279 -0.000000084 -0.000000889 -0.000001885 -0.000000877 -0.000002103 0.000005607 -0.000001425 0.000001643 -0.000007501 -0.000000007 -0.000000452 -0.000000635 -0.000006635 -0.000001475 0.000002079 -0.000004979 -0.000000690 -0.000000381 -0.000000608 0.000000889 -0.000003198 0.000005042 0.000000273 -0.000002393 0.000004282 -0.000000385 -0.000001261 0.000007335 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3324,-.0505,-1.8548;-3.1955,-2.4177,.6574;-1.3413,-1.2819,.7926;-2.6183,-1.4892,2.5235;5.3551,.1904,2.3795;6.2623,.1546,.4033;5.3981,1.9922,1.1688;-2.7165,.6928,-3.0504;-2.336,-1.5113,-1.8926;-1.0076,2.6051,-1.3111;2.3418,-2.6817,-.3039;-.7299,.3346,-1.4748;.9671,1.7232,-.6296;3.0477,1.2186,.2128;1.5986,-.5205,-.4973;3.7342,-1.0556,.3767;-3.3293,.559,-.4736;-3.3856,-.0458,.8002;-4.0711,1.7046,-.7467;-4.2118,.5247,1.7655;-2.638,-1.3029,1.1866;-4.888,2.2599,.2359;-4.9581,1.6695,1.4891;-.3208,1.6094,-1.1542;1.8905,.7644,-.3001;3.896,.25,.5169;2.5432,-1.3905,-.1451;5.2391,.6636,1.1196;1.0719,-3.1269,-.8611;-4.0115,2.1652,-1.7223;-4.2755,.0721,2.7453;-.1309,-.4484,-1.1794;-5.4604,3.151,.0108;-5.5896,2.0914,2.2612;1.2423,2.6832,-.4475;.9319,-2.7056,-1.8563;.2556,-2.8386,-.2005;1.1605,-4.2087,-.9123; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization tritosulfuron CONF6 water EM64L-G16RevC.01 108 C1[X(C13H9F6N5O4S)] 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 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3324,-.0505,-1.8548;-3.1955,-2.4177,.6574;-1.3413,-1.2819,.7926;-2.6183,-1.4892,2.5235;5.3551,.1904,2.3795;6.2623,.1546,.4033;5.3981,1.9922,1.1688;-2.7165,.6928,-3.0504;-2.336,-1.5113,-1.8926;-1.0076,2.6051,-1.3111;2.3418,-2.6817,-.3039;-.7299,.3346,-1.4748;.9671,1.7232,-.6296;3.0477,1.2186,.2128;1.5986,-.5205,-.4973;3.7342,-1.0556,.3767;-3.3293,.559,-.4736;-3.3856,-.0458,.8002;-4.0711,1.7046,-.7467;-4.2118,.5247,1.7655;-2.638,-1.3029,1.1866;-4.888,2.2599,.2359;-4.9581,1.6695,1.4891;-.3208,1.6094,-1.1542;1.8905,.7644,-.3001;3.896,.25,.5169;2.5432,-1.3905,-.1451;5.2391,.6636,1.1196;1.0719,-3.1269,-.8611;-4.0115,2.1652,-1.7223;-4.2755,.0721,2.7453;-.1309,-.4484,-1.1794;-5.4604,3.151,.0108;-5.5896,2.0914,2.2612;1.2423,2.6832,-.4475;.9319,-2.7056,-1.8563;.2556,-2.8386,-.2005;1.1605,-4.2087,-.9123; Optimization tritosulfuron CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/sulfonylureas/tritosulfuron/gaussian/water/CONF6/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 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4593 1.4612 1.6913 1.8092 1.3542 1.3554 1.3499 1.3508 1.3487 1.339 1.2198 1.3165 1.4565 1.3767 1.0291 1.3952 1.3713 1.0151 1.3448 1.323 1.3323 1.3317 1.323 1.3427 1.4112 1.3918 1.3927 1.5128 1.3933 1.0805 1.3942 1.0812 1.3871 1.0828 1.083 1.5291 1.0898 1.0889 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 119.1642 108.5067 107.992 103.6342 110.8094 105.8953 118.6431 123.0052 116.2777 117.6878 130.9063 113.2596 115.8168 113.0886 115.8178 113.3153 124.5202 114.9066 120.5731 118.274 124.5387 117.1633 120.1386 119.9144 119.9469 121.0975 119.4445 119.458 107.0361 106.2239 112.3841 106.0281 112.6875 112.0151 119.8138 119.4302 120.7559 120.0996 119.3859 120.5144 123.9562 120.1029 115.9395 115.7799 119.4209 124.799 128.2951 117.116 114.5871 120.0227 115.2934 124.6837 107.3372 107.646 110.3828 107.6886 110.793 112.7769 110.0734 109.9142 104.5521 110.8162 110.623 110.6904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 7 61.8237 -138.3532 -170.5882 -10.7651 -53.8979 105.9252 170.2397 -9.6697 38.0527 -141.8567 -73.6891 106.4015 -0.3212 179.8286 59.8622 -62.4682 178.6969 -11.826 168.6195 -171.3833 9.0621 176.1958 -4.2313 -2.2009 177.372 -178.8701 1.0053 -0.5065 179.369 179.7082 -0.1597 0.0035 -179.4705 -179.6203 0.2431 179.9842 -0.1805 0.0494 179.5345 179.8877 0.0455 -179.1913 -1.0292 0.7132 178.8754 179.3652 -0.7634 -0.5481 179.3233 -0.4828 179.5055 -178.7813 1.207 -74.8271 46.2102 165.6715 103.3537 -135.6091 -16.1478 0.1366 -179.9709 -179.7347 0.1578 0.0852 -179.8416 -179.9031 0.1701 0.0955 -179.9785 -179.7956 0.1304 116.1121 -125.1284 -4.3352 -63.4339 55.3256 176.1188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00392 0.00455 0.00493 0.00500 0.00653 0.00819 0.00964 0.01162 0.01542 0.01647 0.01741 0.01773 0.01886 0.02022 0.02244 0.02517 0.02646 0.02727 0.02739 0.02826 0.03407 0.03514 0.04829 0.05709 0.06588 0.08154 0.08315 0.09082 0.10913 0.11002 0.11028 0.11074 0.11269 0.11992 0.12028 0.12221 0.12339 0.12594 0.12666 0.12816 0.12826 0.14243 0.15907 0.17747 0.17920 0.18505 0.18804 0.19106 0.19195 0.19302 0.19537 0.21049 0.21799 0.21984 0.22848 0.22911 0.23023 0.23719 0.23887 0.23953 0.24488 0.24787 0.25375 0.25923 0.26177 0.27253 0.28129 0.28647 0.31594 0.32349 0.32774 0.32991 0.33132 0.34394 0.34514 0.34921 0.35702 0.35872 0.35912 0.36165 0.36393 0.36607 0.37311 0.37812 0.38053 0.38905 0.40472 0.41647 0.43397 0.44127 0.45147 0.45289 0.46347 0.47522 0.50592 0.51015 0.51862 0.51882 0.54705 0.55593 0.56743 0.58301 0.59123 0.64888 0.76144 0.79616 1.06469 Angle between quadratic step and forces= 75.12 degrees. 1 2 0.00024443 0.00000010 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.75767 2.76133 3.19617 3.41881 2.55903 2.56133 2.55098 2.55261 2.54863 2.53041 2.30501 2.48777 2.75231 2.60168 1.94479 2.63662 2.59146 1.91829 2.54129 2.50009 2.51770 2.51646 2.50015 2.53731 2.66685 2.63019 2.63187 2.85875 2.63295 2.04181 2.63475 2.04310 2.62130 2.04615 2.04650 2.88967 2.05937 2.05774 2.05351 2.07981 1.89380 1.88482 1.80876 1.93399 1.84822 2.07071 2.14685 2.02943 2.05404 2.28475 1.97675 2.02138 1.97377 2.02140 1.97773 2.17329 2.00550 2.10440 2.06427 2.17361 2.04489 2.09681 2.09290 2.09347 2.11355 2.08470 2.08493 1.86813 1.85396 1.96147 1.85054 1.96677 1.95503 2.09114 2.08445 2.10759 2.09613 2.08368 2.10337 2.16344 2.09619 2.02353 2.02074 2.08429 2.17815 2.23917 2.04406 1.99992 2.09479 2.01225 2.17614 1.87339 1.87878 1.92654 1.87952 1.93370 1.96833 1.92114 1.91837 1.82478 1.93411 1.93074 1.93191 1.07903 -2.41472 -2.97733 -0.18789 -0.94070 1.84874 2.97124 -0.16877 0.66414 -2.47587 -1.28612 1.85706 -0.00561 3.13860 1.04479 -1.09028 3.11885 -0.20640 2.94297 -2.99120 0.15816 3.07520 -0.07385 -0.03841 3.09572 -3.12187 0.01755 -0.00884 3.13058 3.13650 -0.00279 0.00006 -3.13235 -3.13497 0.00424 3.14132 -0.00315 0.00086 3.13347 3.13963 0.00079 -3.12748 -0.01796 0.01245 3.12196 3.13051 -0.01332 -0.00957 3.12978 -0.00843 3.13296 -3.12032 0.02107 -1.30598 0.80652 2.89151 1.80386 -2.36682 -0.28183 0.00238 -3.14108 -3.13696 0.00275 0.00149 -3.13883 -3.13990 0.00297 0.00167 -3.14122 -3.13803 0.00228 2.02654 -2.18390 -0.07566 -1.10713 0.96561 3.07385 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00006 0.00001 -0.00005 0.00008 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00003 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00010 0.00010 -0.00016 0.00004 -0.00015 0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 0.00029 0.00037 -0.00024 -0.00026 -0.00023 0.00015 0.00021 -0.00005 0.00001 -0.00046 -0.00052 0.00027 0.00022 0.00049 0.00061 -0.00026 -0.00013 0.00020 0.00007 -0.00001 -0.00005 -0.00017 -0.00003 0.00002 -0.00007 -0.00008 -0.00004 0.00003 0.00012 -0.00002 -0.00011 -0.00001 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00010 0.00009 -0.00005 -0.00008 -0.00009 -0.00014 -0.00017 -0.00018 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00037 -0.00035 -0.00035 -0.00040 -0.00038 -0.00038 0.00003 0.00004 -0.00006 0.00001 -0.00005 0.00008 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00003 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00010 0.00010 -0.00016 0.00004 -0.00015 0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 0.00029 0.00037 -0.00024 -0.00026 -0.00023 0.00015 0.00021 -0.00005 0.00001 -0.00046 -0.00052 0.00027 0.00022 0.00049 0.00061 -0.00026 -0.00013 0.00020 0.00007 -0.00001 -0.00005 -0.00017 -0.00003 0.00002 -0.00007 -0.00008 -0.00004 0.00003 0.00012 -0.00002 -0.00011 -0.00001 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00010 0.00009 -0.00005 -0.00008 -0.00009 -0.00014 -0.00017 -0.00018 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00037 -0.00035 -0.00035 -0.00040 -0.00038 -0.00038 2.75769 2.76137 3.19611 3.41882 2.55898 2.56141 2.55098 2.55259 2.54860 2.53041 2.30501 2.48779 2.75231 2.60167 1.94481 2.63663 2.59144 1.91829 2.54128 2.50008 2.51769 2.51643 2.50015 2.53729 2.66686 2.63018 2.63188 2.85870 2.63297 2.04180 2.63474 2.04310 2.62130 2.04614 2.04650 2.88965 2.05937 2.05774 2.05351 2.07978 1.89378 1.88485 1.80873 1.93400 1.84826 2.07073 2.14691 2.02941 2.05406 2.28473 1.97675 2.02139 1.97379 2.02142 1.97774 2.17326 2.00551 2.10441 2.06426 2.17361 2.04489 2.09680 2.09293 2.09345 2.11355 2.08471 2.08492 1.86812 1.85398 1.96147 1.85053 1.96676 1.95505 2.09115 2.08445 2.10759 2.09614 2.08367 2.10338 2.16346 2.09619 2.02352 2.02075 2.08430 2.17813 2.23915 2.04406 1.99994 2.09482 2.01222 2.17613 1.87340 1.87876 1.92654 1.87952 1.93372 1.96832 1.92115 1.91837 1.82478 1.93411 1.93074 1.93189 1.07892 -2.41462 -2.97749 -0.18784 -0.94084 1.84880 2.97118 -0.16884 0.66408 -2.47594 -1.28617 1.85699 -0.00531 3.13897 1.04455 -1.09053 3.11862 -0.20625 2.94317 -2.99125 0.15817 3.07473 -0.07437 -0.03814 3.09594 -3.12138 0.01816 -0.00910 3.13045 3.13670 -0.00272 0.00005 -3.13240 -3.13513 0.00421 3.14134 -0.00322 0.00078 3.13343 3.13967 0.00091 -3.12750 -0.01807 0.01244 3.12187 3.13051 -0.01332 -0.00958 3.12977 -0.00841 3.13297 -3.12023 0.02116 -1.30603 0.80644 2.89142 1.80372 -2.36699 -0.28201 0.00241 -3.14106 -3.13694 0.00277 0.00149 -3.13885 -3.13989 0.00295 0.00164 -3.14122 -3.13804 0.00228 2.02617 -2.18425 -0.07601 -1.10753 0.96523 3.07347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000998 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.425100e-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 3 4 5 6 7 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 26 29 29 29 8 9 12 17 21 21 21 28 28 28 24 27 29 24 32 24 25 35 25 26 25 27 26 27 18 19 20 21 22 30 23 31 23 33 34 28 36 37 38 1.4593 1.4612 1.6913 1.8092 1.3542 1.3554 1.3499 1.3508 1.3487 1.339 1.2198 1.3165 1.4565 1.3767 1.0291 1.3952 1.3713 1.0151 1.3448 1.323 1.3323 1.3317 1.323 1.3427 1.4112 1.3918 1.3927 1.5128 1.3933 1.0805 1.3942 1.0812 1.3871 1.0828 1.083 1.5291 1.0898 1.0889 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 8 9 9 12 27 1 1 24 24 24 25 25 25 26 1 1 18 17 17 20 17 17 22 18 18 23 2 2 2 3 3 4 19 19 23 20 20 22 10 10 12 13 13 14 14 14 16 11 11 15 5 5 5 6 6 7 11 11 11 36 36 37 1 1 1 1 1 1 11 12 12 12 13 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 9 12 17 12 17 17 29 24 32 32 25 35 35 26 27 27 18 19 19 20 21 21 22 30 30 23 31 31 3 4 18 4 18 18 23 33 33 22 34 34 12 13 13 14 15 15 16 28 28 15 16 16 6 7 26 7 26 26 36 37 38 37 38 38 119.1642 108.5067 107.992 103.6342 110.8094 105.8953 118.6431 123.0052 116.2777 117.6878 130.9063 113.2596 115.8168 113.0886 115.8178 113.3153 124.5202 114.9066 120.5731 118.274 124.5387 117.1633 120.1386 119.9144 119.9469 121.0975 119.4445 119.458 107.0361 106.2239 112.3841 106.0281 112.6875 112.0151 119.8138 119.4302 120.7559 120.0996 119.3859 120.5144 123.9562 120.1029 115.9395 115.7799 119.4209 124.799 128.2951 117.116 114.5871 120.0227 115.2934 124.6837 107.3372 107.646 110.3828 107.6886 110.793 112.7769 110.0734 109.9142 104.5521 110.8162 110.623 110.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 9 9 17 17 8 8 9 9 12 12 29 29 27 27 27 1 1 32 32 25 25 35 35 24 24 35 35 26 26 25 25 27 27 25 25 27 27 26 26 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 30 30 18 18 31 31 19 19 33 33 14 14 14 16 16 1 1 1 1 1 1 1 1 1 1 1 1 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 26 26 26 26 26 12 12 12 12 12 12 17 17 17 17 17 17 27 27 29 29 29 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 26 26 27 27 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 24 32 24 32 24 32 18 19 18 19 18 19 15 16 36 37 38 10 13 10 13 10 12 10 12 14 15 14 15 13 15 16 28 13 14 11 16 14 28 11 15 20 21 20 21 22 30 22 30 23 31 23 31 2 3 4 2 3 4 23 33 23 33 22 34 22 34 20 34 20 34 5 6 7 5 6 61.8237 -138.3532 -170.5882 -10.7651 -53.8979 105.9252 170.2397 -9.6697 38.0527 -141.8567 -73.6891 106.4015 -0.3212 179.8286 59.8622 -62.4682 178.6969 -11.826 168.6195 -171.3833 9.0621 176.1958 -4.2313 -2.2009 177.372 -178.8701 1.0053 -0.5065 179.369 179.7082 -0.1597 0.0035 -179.4705 -179.6203 0.2431 179.9842 -0.1805 0.0494 179.5345 179.8877 0.0455 -179.1913 -1.0292 0.7132 178.8754 179.3652 -0.7634 -0.5481 179.3233 -0.4828 179.5055 -178.7813 1.207 -74.8271 46.2102 165.6715 103.3537 -135.6091 -16.1478 0.1366 -179.9709 -179.7347 0.1578 0.0852 -179.8416 -179.9031 0.1701 0.0955 -179.9785 -179.7956 0.1304 116.1121 -125.1284 -4.3352 -63.4339 55.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 700 A 700 1130 729 112 112 3262.4745654750 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 -0.0466900000 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.558073 0.000000 3.083342 2.178622 0.000000 4.617437 2.162768 2.160967 0.000000 8.779809 9.103910 7.037632 8.149662 0.000000 8.888752 9.804674 7.747892 9.276945 2.174695 0.000000 8.548438 9.672632 7.502103 8.844108 2.171223 2.170110 0.000000 1.459294 4.863436 4.534192 5.986574 9.740961 9.635125 9.237769 0.000000 1.461233 2.839624 2.872664 4.425208 8.960988 9.054087 9.025667 2.518533 0.000000 3.017089 5.821571 4.432335 5.836211 7.741825 7.861030 6.896319 3.098727 4.364274 0.000000 5.583609 5.626318 4.089833 5.832528 4.952738 4.890346 5.775444 6.672078 5.076956 6.339055 0.000000 1.691339 4.266267 2.850965 4.783181 7.204463 7.242291 6.876732 2.560670 2.482132 2.293300 4.461454 0.000000 3.941299 6.010936 4.047498 5.754705 5.537066 5.618413 4.789644 4.526638 4.792410 2.267519 4.625966 2.350022 0.000000 5.901763 7.238661 5.084492 6.691394 3.328076 3.391458 2.652736 6.644551 6.392846 4.548645 3.997227 4.230819 2.300685 0.000000 4.185260 5.283606 3.299483 5.276906 4.784635 4.797598 4.850361 5.158489 4.290604 4.150180 2.293620 2.666209 2.334651 2.372452 0.000000 6.541665 7.067910 5.097555 6.719451 2.861998 2.802949 3.561626 7.510839 6.496487 6.223684 2.246404 5.028821 4.048628 2.381201 2.368756 0.000000 1.809157 3.187202 2.990710 3.699078 9.148498 9.640072 8.995514 2.652084 2.699367 3.205913 6.533953 2.794596 4.454058 6.447636 5.044812 7.295415 0.000000 2.856286 2.383817 2.389008 2.375250 8.885426 9.658165 9.024628 3.977535 3.240517 4.140031 6.400821 3.517614 4.911233 6.582668 5.172194 7.203564 1.411238 0.000000 2.707611 4.442081 4.329036 4.796401 10.045874 10.512070 9.665294 2.857558 3.829555 3.242537 7.782094 3.683828 5.039569 7.199566 6.095786 8.354841 1.391836 2.434532 0.000000 4.119363 3.304311 3.528474 2.677603 9.592422 10.568751 9.739612 5.045500 4.587558 4.905091 7.583708 4.760186 5.830413 7.456025 6.322438 8.219788 2.406933 1.392728 2.779083 0.000000 3.303325 1.354179 1.355399 1.349921 8.218425 9.052771 8.685448 4.684165 3.101065 4.916187 5.377816 3.661351 5.045061 6.295481 4.625628 6.428222 2.588617 1.512787 3.851848 2.480310 0.000000 4.029881 4.992261 5.043161 4.943732 10.667661 11.348502 10.331783 4.239247 5.026457 4.191575 8.773866 4.891131 5.942971 8.003721 7.095347 9.238749 2.413679 2.809253 1.393298 2.409959 4.319717 0.000000 4.586330 4.528123 4.719891 4.064720 10.456734 11.374135 10.366211 5.156201 5.331907 4.931818 8.685414 5.333377 6.292850 8.119428 7.192525 9.177147 2.781790 2.426828 2.405665 1.394248 3.782786 1.387134 0.000000 2.700528 5.269149 3.631949 5.329642 6.834913 6.919449 6.184531 3.189852 3.787453 1.219759 5.121136 1.376749 1.395238 3.656193 2.941410 5.088074 3.258487 3.994104 3.773583 4.984074 4.396618 4.818177 5.338128 0.000000 4.573168 6.075372 3.978161 5.777560 4.417392 4.469826 3.996090 5.365922 5.057425 3.579012 3.475563 2.903661 1.371341 1.344791 1.332309 2.677635 5.226692 5.450188 6.051750 6.446831 5.195280 6.962128 7.136078 2.516561 0.000000 6.671434 7.577975 5.463685 7.034667 2.366794 2.370957 2.390964 7.526362 6.909776 5.738777 3.418224 5.037179 3.473234 1.322990 2.626838 1.323023 7.299393 7.293122 8.196754 8.207925 6.749257 9.015347 9.019693 4.735134 2.225796 0.000000 5.337651 5.884941 3.997578 5.811396 4.096249 4.064420 4.617289 6.359663 5.184120 5.471105 1.316472 3.931618 3.523388 2.681399 1.331655 1.342684 6.196390 6.152510 7.327407 7.276573 5.350344 8.288160 8.264644 4.268508 2.256922 2.226962 0.000000 8.166076 8.991718 6.869780 8.267040 1.350781 1.348678 1.339033 8.982252 8.437132 6.978519 4.648856 6.516803 4.736334 2.435727 4.155693 2.402540 8.715895 8.659768 9.552320 9.473959 8.119116 10.290149 10.253377 6.080869 3.638556 1.529145 3.617507 0.000000 4.694758 4.584699 3.458588 5.268270 6.312807 6.269558 7.002990 5.808155 3.909965 6.114123 1.456458 3.950299 4.856763 4.892870 2.683845 3.593082 5.753835 5.667673 7.057376 6.939020 4.613375 8.108085 8.055404 4.945485 4.015832 4.612774 2.385912 5.971300 0.000000 2.783239 5.228050 5.033630 5.772580 10.414356 10.682324 9.845301 2.368346 4.043875 3.063649 8.115998 3.765835 5.116245 7.380591 6.339336 8.647297 2.145832 3.412272 1.080478 3.859551 4.730357 2.147492 3.384549 3.775370 6.230460 8.438653 7.622050 9.793152 7.388447 0.000000 4.995123 3.424164 3.775732 2.287631 9.638302 10.795209 9.987555 6.033741 5.270613 5.792164 7.789066 5.518129 6.449881 7.833082 6.735782 8.428381 3.390205 2.142200 3.860204 1.081164 2.646035 3.385072 2.143709 5.762727 6.911795 8.471730 7.549087 9.670604 7.199587 4.940674 0.000000 2.336875 4.079700 2.459351 4.580573 6.570419 6.613763 6.483906 3.389387 2.549610 3.179598 3.445078 1.029140 2.494776 3.849759 1.860563 4.210616 3.426771 3.830698 4.510826 5.125693 3.551566 5.653999 5.908328 2.066705 2.515981 4.425069 3.018026 5.946365 2.953357 4.710082 5.731646 0.000000 4.849189 6.046397 6.101579 5.993568 11.460896 12.105963 10.981435 4.789913 5.926392 4.676835 9.746508 5.702398 6.615263 8.727141 7.972955 10.117841 3.390379 3.891991 2.143886 3.396401 5.402398 1.082773 2.152367 5.490888 7.734879 9.808888 9.203707 11.040698 9.101830 2.464716 4.284980 6.540342 0.000000 5.669032 5.351225 5.619955 4.660242 11.109207 12.151927 11.042325 6.198701 6.388994 5.832606 9.605654 6.376579 7.175112 8.919649 8.130259 10.019376 3.864689 3.399893 3.391618 2.144417 4.624665 2.149989 1.082959 6.297411 8.016999 9.818800 9.168220 10.981918 9.019637 4.285320 2.457347 6.934344 2.490725 0.000000 4.715131 6.850894 4.892342 6.414023 5.578583 5.684824 4.512230 5.138968 5.699653 2.411301 5.478295 3.234395 1.015117 2.416645 3.223810 4.568042 5.041089 5.515646 5.411070 6.269266 5.797920 6.182788 6.574462 2.023798 2.030644 3.727227 4.287026 4.744336 5.827266 5.431086 6.888974 3.496924 6.734687 7.373074 0.000000 4.207789 4.841248 3.769758 5.767718 6.774478 6.457546 7.153176 5.126958 3.479498 5.680038 2.097237 3.485680 4.595730 4.914991 2.658224 3.944830 5.543289 5.724800 6.761022 7.071792 4.896080 7.931288 8.063887 4.547712 3.921957 4.811822 2.693373 6.225714 1.089772 6.941233 7.483857 2.585125 8.868401 9.082684 5.578572 0.000000 4.148215 3.580992 2.441218 4.183357 6.468087 6.738261 7.187289 5.424532 3.367680 5.697607 2.094609 3.558655 4.636855 4.942393 2.695409 3.951314 4.946711 4.696792 6.297558 5.927436 3.557461 7.255465 7.096521 4.585435 3.957801 4.827661 2.708002 6.232427 1.088911 6.749982 6.138493 2.611612 8.282091 8.033108 5.614669 1.793528 0.000000 5.511721 4.964519 4.210901 5.786176 6.912553 6.840942 7.793621 6.605049 4.523531 7.161546 2.024216 4.952921 5.941831 5.855198 3.737278 4.269423 6.563693 6.397649 7.897092 7.644418 5.222825 8.930038 8.818022 6.008587 5.063570 5.422731 3.231590 6.671090 1.086668 8.248190 7.826477 3.984841 9.942544 9.763488 6.908053 1.789597 1.789616 0.000000 C13H9F6N5O4S 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 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4381,-.2106,-1.5935;3.0186,2.6241,.4772;1.1787,1.4722,.6624;2.2809,2.0525,2.4283;-5.6139,.1026,1.8925;-6.3285,-.2738,-.1266;-5.5117,-1.8989,1.0571;2.9467,-1.1563,-2.5817;2.4215,1.2148,-1.9147;1.1108,-2.7561,-.6653;-2.405,2.507,-1.0146;.8131,-.5704,-1.2926;-.934,-1.8282,-.3503;-3.0935,-1.243,.1857;-1.6117,.3759,-.7153;-3.8295,.9951,-.1594;3.3083,-.5083,-.0355;3.2328,.3319,1.0959;4.0913,-1.6587,-.012;3.9721,-.0134,2.2245;2.4313,1.6133,1.1607;4.8195,-1.9861,1.1299;4.7599,-1.1635,2.2452;.396,-1.7731,-.7682;-1.9002,-.8564,-.2989;-3.9826,-.2639,.2172;-2.5997,1.2643,-.6263;-5.3703,-.5999,.7647;-1.0951,2.8802,-1.5305;4.1327,-2.3002,-.8805;3.9345,.6211,3.0991;.176,.2336,-1.2108;5.4252,-2.8836,1.1354;5.3215,-1.407,3.1386;-1.2098,-2.7441,-.0104;-.8539,2.2804,-2.4078;-.3411,2.7527,-.7553;-1.196,3.9283,-1.7993; 0.2811689 0.0846625 0.0809505 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= 700 RedAO= T EigKep= 1.18D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 4.93D-07 NBFU= 699 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= 708 708 708 708 708 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.26486459849 -2073.26486459875 -0.000000000266 -2073.26486460 2 2.067093878354e+03 -1.141020023508e+04 4.007400786098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11829 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= 740000000 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= 6.57D-14 1.00D-09 XBig12= 2.32D+02 4.63D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.57D-14 1.00D-09 XBig12= 5.46D+01 9.90D-01. 114 vectors produced by pass 2 Test12= 6.57D-14 1.00D-09 XBig12= 4.19D-01 5.11D-02. 114 vectors produced by pass 3 Test12= 6.57D-14 1.00D-09 XBig12= 3.47D-03 4.69D-03. 114 vectors produced by pass 4 Test12= 6.57D-14 1.00D-09 XBig12= 1.38D-05 2.32D-04. 112 vectors produced by pass 5 Test12= 6.57D-14 1.00D-09 XBig12= 2.91D-08 1.48D-05. 73 vectors produced by pass 6 Test12= 6.57D-14 1.00D-09 XBig12= 4.79D-11 3.94D-07. 5 vectors produced by pass 7 Test12= 6.57D-14 1.00D-09 XBig12= 7.06D-14 2.34D-08. 1 vectors produced by pass 8 Test12= 6.57D-14 1.00D-09 XBig12= 1.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 761 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.241 -47.184 336.881 3.537 -12.029 273.230 337.670 -56.196 378.686 2.554 -9.982 296.942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48626.800S Mon Jun 5 17:15:23 2023 -89.10804 -24.73464 -24.73270 -24.73248 -24.73019 -24.72966 -24.72585 -19.19660 -19.15343 -19.15301 -19.13420 -14.39150 -14.38239 -14.35466 -14.35336 -14.35055 -10.45247 -10.45157 -10.35525 -10.34353 -10.33516 -10.30432 -10.24863 -10.23915 -10.22694 -10.21062 -10.20749 -10.20180 -10.20060 -8.16869 -6.13196 -6.13106 -6.12950 -1.34172 -1.33650 -1.25393 -1.25094 -1.24875 -1.24526 -1.16146 -1.13245 -1.10308 -1.06322 -1.04832 -0.99495 -0.95846 -0.94181 -0.92002 -0.90495 -0.81287 -0.80324 -0.78797 -0.75014 -0.73987 -0.72811 -0.71043 -0.68187 -0.66984 -0.65141 -0.63643 -0.62824 -0.62151 -0.62008 -0.61653 -0.60809 -0.60136 -0.59636 -0.56876 -0.56547 -0.54631 -0.53593 -0.52471 -0.52166 -0.50712 -0.50200 -0.49549 -0.49453 -0.49355 -0.49103 -0.48613 -0.48271 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66.82623 189.31349 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 F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.632369 -0.032439 -0.047704 -0.125576 -0.110695 -0.109393 -0.132492 -0.164489 -0.330888 -0.331325 -0.169313 -0.476778 -0.468623 -0.048655 -0.298440 -0.214802 -0.255656 -0.126448 0.081484 -0.238483 0.299604 -0.309399 -0.130521 0.318110 0.168886 -0.345141 0.299296 0.616198 -0.234777 0.214396 0.188915 0.487956 0.187706 0.188454 0.426992 0.196759 0.196198 0.198715 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F F F F O O O O N N N N N C C C C C C C C C C C C C 0.632369 -0.032439 -0.047704 -0.125576 -0.110695 -0.109393 -0.132492 -0.164489 -0.330888 -0.331325 -0.169313 0.011177 -0.041631 -0.048655 -0.298440 -0.214802 -0.255656 -0.126448 0.295880 -0.049568 0.299604 -0.121694 0.057933 0.318110 0.168886 -0.345141 0.299296 0.616198 0.356895 -0.00000 1.77612026e+00 -4.16266344e-01 1.95107348e+00 3.35241197e+02 -4.71838014e+01 3.36881491e+02 3.53652078e+00 -1.20293727e+01 2.73229660e+02 -9.1375 -0.0008 -0.0004 0.0007 6.4157 10.6745 15.3737 18.6602 28.3830 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 15.2003 18.3465 28.2755 38.5602 50.2977 64.8660 77.6893 92.4685 96.9287 105.5225 131.8841 144.9166 156.1162 172.5553 175.6973 186.9288 190.7232 215.6655 221.4719 248.0670 263.9390 271.5100 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oldchk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tritosulfuron CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 729 A 700 A 700 1130 729 112 112 3262.4745654750 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 -0.0466900000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.558073 0.000000 3.083342 2.178622 0.000000 4.617437 2.162768 2.160967 0.000000 8.779809 9.103910 7.037632 8.149662 0.000000 8.888752 9.804674 7.747892 9.276945 2.174695 0.000000 8.548438 9.672632 7.502103 8.844108 2.171223 2.170110 0.000000 1.459294 4.863436 4.534192 5.986574 9.740961 9.635125 9.237769 0.000000 1.461233 2.839624 2.872664 4.425208 8.960988 9.054087 9.025667 2.518533 0.000000 3.017089 5.821571 4.432335 5.836211 7.741825 7.861030 6.896319 3.098727 4.364274 0.000000 5.583609 5.626318 4.089833 5.832528 4.952738 4.890346 5.775444 6.672078 5.076956 6.339055 0.000000 1.691339 4.266267 2.850965 4.783181 7.204463 7.242291 6.876732 2.560670 2.482132 2.293300 4.461454 0.000000 3.941299 6.010936 4.047498 5.754705 5.537066 5.618413 4.789644 4.526638 4.792410 2.267519 4.625966 2.350022 0.000000 5.901763 7.238661 5.084492 6.691394 3.328076 3.391458 2.652736 6.644551 6.392846 4.548645 3.997227 4.230819 2.300685 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0.2811689 0.0846625 0.0809505 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= 700 RedAO= T EigKep= 1.18D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 4.93D-07 NBFU= 699 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= 708 708 708 708 708 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.26486459866 -2073.26486459874 -0.000000000085 -2073.26486460 2 2.067093878350e+03 -1.141020023507e+04 4.007400786085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.06383 1.07208 1.08215 1.08580 1.09079 1.09858 1.10963 1.12951 1.14141 1.14714 1.15269 1.16082 1.16628 1.17874 1.18582 1.19528 1.20082 1.20584 1.21716 1.22521 1.23365 1.24051 1.24886 1.26010 1.27626 1.29289 1.29353 1.29540 1.30798 1.31553 1.32198 1.32942 1.33291 1.35367 1.36521 1.37605 1.38360 1.39210 1.39613 1.40361 1.41152 1.41299 1.42608 1.43371 1.44092 1.45044 1.45789 1.46880 1.47064 1.47318 1.47534 1.47898 1.48942 1.49319 1.50428 1.50930 1.51579 1.51922 1.53053 1.53896 1.54124 1.55074 1.56260 1.56541 1.57085 1.58636 1.59716 1.59869 1.60135 1.61479 1.62564 1.63729 1.63861 1.65165 1.65988 1.66575 1.67754 1.68401 1.68717 1.69507 1.70940 1.72085 1.73264 1.73299 1.73803 1.74223 1.75429 1.75991 1.77856 1.78759 1.78997 1.79797 1.80409 1.82496 1.83050 1.84377 1.85025 1.85312 1.87312 1.88649 1.89963 1.90875 1.91195 1.91448 1.92093 1.93612 1.94162 1.94967 1.96121 1.96974 1.97524 1.98443 2.00957 2.02852 2.03662 2.03789 2.04896 2.05822 2.06854 2.07902 2.08872 2.10015 2.10766 2.11289 2.14101 2.15515 2.18036 2.19098 2.20772 2.22087 2.23175 2.24408 2.24779 2.26150 2.27280 2.27681 2.32259 2.32466 2.36415 2.37571 2.38572 2.39519 2.40534 2.43654 2.45789 2.47867 2.51489 2.52204 2.52749 2.53520 2.55405 2.57016 2.57757 2.59595 2.60114 2.62341 2.66239 2.66738 2.68632 2.69901 2.72723 2.73258 2.73321 2.73442 2.74666 2.75014 2.75855 2.76930 2.78248 2.78765 2.79384 2.80363 2.81065 2.81265 2.81413 2.82297 2.82558 2.82695 2.83912 2.84901 2.85509 2.86193 2.87829 2.88175 2.88516 2.89950 2.90936 2.91766 2.91959 2.92843 2.93856 2.94652 2.96132 2.97942 2.99766 3.00580 3.01084 3.01883 3.04154 3.05165 3.07897 3.08639 3.10427 3.12438 3.13739 3.19205 3.21822 3.22761 3.23635 3.32304 3.32878 3.35174 3.36068 3.37467 3.40512 3.44748 3.48090 3.49183 3.52645 3.54002 3.54417 3.56494 3.57309 3.59007 3.61741 3.64487 3.67163 3.69119 3.70485 3.72539 3.72853 3.72920 3.74072 3.74359 3.74872 3.75089 3.76044 3.76460 3.76992 3.77311 3.78960 3.79751 3.81536 3.85030 3.87413 3.88220 3.88565 3.90190 3.90429 3.92278 3.92513 3.93584 3.94883 3.95561 3.97039 3.99320 4.01437 4.03115 4.09346 4.09396 4.10513 4.11007 4.16100 4.16631 4.16891 4.18701 4.19814 4.32940 4.36107 4.46029 4.50016 4.64711 4.67352 4.68681 4.76646 4.82148 4.88709 4.91625 4.93440 4.93921 4.96168 4.99954 5.00090 5.04859 5.08024 5.08168 5.09568 5.12177 5.16381 5.21773 5.26834 5.31242 5.31826 5.38063 5.79136 5.82877 6.28912 6.31913 6.33720 6.34088 6.35250 6.36764 6.36874 6.39905 6.41315 6.41495 6.42891 6.45804 6.48495 6.51658 6.71085 6.75424 6.76349 6.77902 8.19965 17.37308 17.42602 17.58520 23.49877 23.50998 23.60982 23.78501 23.83464 23.86001 23.87400 23.91637 23.92591 23.92994 24.03926 24.06536 24.16970 35.51069 35.56824 35.63006 35.69251 35.71003 49.87986 49.92524 49.94786 50.01504 66.72290 66.75668 66.76108 66.77062 66.81192 66.82623 189.31349 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 F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.632369 -0.032439 -0.047704 -0.125576 -0.110695 -0.109393 -0.132492 -0.164489 -0.330888 -0.331325 -0.169313 -0.476778 -0.468623 -0.048655 -0.298440 -0.214802 -0.255656 -0.126448 0.081484 -0.238483 0.299605 -0.309399 -0.130521 0.318110 0.168886 -0.345141 0.299296 0.616198 -0.234777 0.214396 0.188915 0.487956 0.187706 0.188454 0.426992 0.196759 0.196198 0.198715 -0.00000 4.5144 -1.0580 4.9591 6.7892 -184.5657 -175.5544 -171.9229 -6.6047 34.8463 -9.3108 -7.2180 1.7933 5.4247 -6.6047 34.8463 -9.3108 257.6627 46.2032 69.0011 -12.0138 -82.0918 99.8999 -16.9302 18.5333 7.6624 -25.8095 -11942.4826 -2417.8572 -1874.8593 -192.0699 500.1590 78.9453 -62.3672 199.2711 -35.7185 -2355.8389 -2156.4521 -723.7756 -61.8953 54.7496 24.7484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-06-05T00:00:00.000 0 Wavefunction tritosulfuron CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2073.2648646 RMSD=1.883e-10 Dipole=-1.9301195,0.8171291,1.6557497 Quadrupole=-0.9907006,4.3991672,-3.4084666,-10.3581562,-24.5574065,6.3489424 PG=C01 [X(C13H9F6N5O4S1)] 0 -2.3324100052 -0.0505214161 -1.8547658955 0 -3.1955132114 -2.4177433712 0.6574437497 0 -1.3413064643 -1.2819382085 0.7925582812 0 -2.6182809216 -1.4891959271 2.5235002237 0 5.3551296949 0.1903798423 2.3794696261 0 6.2622854405 0.1546312764 0.4033396605 0 5.3981260684 1.9922117051 1.1687834697 0 -2.7164506846 0.6927866493 -3.0504013796 0 -2.3359577917 -1.5112593329 -1.8926378052 0 -1.0076396356 2.6050816191 -1.3110910026 0 2.3417827927 -2.6817404052 -0.3038642796 0 -0.7299109875 0.3345585862 -1.47484914 0 0.9670890221 1.7232187044 -0.6296163754 0 3.0476854522 1.2185944297 0.2127747894 0 1.5985991194 -0.5205021201 -0.4973091638 0 3.7342105677 -1.0555952897 0.3766721845 0 -3.3292983203 0.5590287719 -0.4735668421 0 -3.385639297 -0.0458147426 0.8002400806 0 -4.071084029 1.7046007556 -0.7467432443 0 -4.2117829249 0.5246878829 1.7654888344 0 -2.6379815112 -1.3028852545 1.1866426498 0 -4.8879711309 2.2599225709 0.2359029622 0 -4.9581064191 1.669485477 1.4891415894 0 -0.3207683274 1.6093935858 -1.1541704609 0 1.8904751866 0.7643942542 -0.3000886844 0 3.8959720827 0.2499886137 0.5169396358 0 2.5432375196 -1.3904997209 -0.1450775234 0 5.2391142871 0.6635634854 1.1196092199 0 1.0718868481 -3.1268941293 -0.8610636112 0 -4.0115287282 2.1652032387 -1.7223103548 0 -4.275500917 0.072111912 2.7453003082 0 -0.1309234252 -0.4484192172 -1.1794017218 0 -5.4604286628 3.1510030332 0.0108111946 0 -5.5895837145 2.0913633007 2.2611878348 0 1.2423419498 2.6831753495 -0.447460278 0 0.931926991 -2.7056279186 -1.8563269826 0 0.2556123217 -2.8385910272 -0.2005306342 0 1.1604685503 -4.2087312641 -0.9123427823 Gaussian 16 5-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H9F6N5O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3324,-.0505,-1.8548;-3.1955,-2.4177,.6574;-1.3413,-1.2819,.7926;-2.6183,-1.4892,2.5235;5.3551,.1904,2.3795;6.2623,.1546,.4033;5.3981,1.9922,1.1688;-2.7165,.6928,-3.0504;-2.336,-1.5113,-1.8926;-1.0076,2.6051,-1.3111;2.3418,-2.6817,-.3039;-.7299,.3346,-1.4748;.9671,1.7232,-.6296;3.0477,1.2186,.2128;1.5986,-.5205,-.4973;3.7342,-1.0556,.3767;-3.3293,.559,-.4736;-3.3856,-.0458,.8002;-4.0711,1.7046,-.7467;-4.2118,.5247,1.7655;-2.638,-1.3029,1.1866;-4.888,2.2599,.2359;-4.9581,1.6695,1.4891;-.3208,1.6094,-1.1542;1.8905,.7644,-.3001;3.896,.25,.5169;2.5432,-1.3905,-.1451;5.2391,.6636,1.1196;1.0719,-3.1269,-.8611;-4.0115,2.1652,-1.7223;-4.2755,.0721,2.7453;-.1309,-.4484,-1.1794;-5.4604,3.151,.0108;-5.5896,2.0914,2.2612;1.2423,2.6832,-.4475;.9319,-2.7056,-1.8563;.2556,-2.8386,-.2005;1.1605,-4.2087,-.9123; oldchk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tritosulfuron CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 729 A 700 A 700 1130 729 112 112 3262.4745654750 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 -0.0466900000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.558073 0.000000 3.083342 2.178622 0.000000 4.617437 2.162768 2.160967 0.000000 8.779809 9.103910 7.037632 8.149662 0.000000 8.888752 9.804674 7.747892 9.276945 2.174695 0.000000 8.548438 9.672632 7.502103 8.844108 2.171223 2.170110 0.000000 1.459294 4.863436 4.534192 5.986574 9.740961 9.635125 9.237769 0.000000 1.461233 2.839624 2.872664 4.425208 8.960988 9.054087 9.025667 2.518533 0.000000 3.017089 5.821571 4.432335 5.836211 7.741825 7.861030 6.896319 3.098727 4.364274 0.000000 5.583609 5.626318 4.089833 5.832528 4.952738 4.890346 5.775444 6.672078 5.076956 6.339055 0.000000 1.691339 4.266267 2.850965 4.783181 7.204463 7.242291 6.876732 2.560670 2.482132 2.293300 4.461454 0.000000 3.941299 6.010936 4.047498 5.754705 5.537066 5.618413 4.789644 4.526638 4.792410 2.267519 4.625966 2.350022 0.000000 5.901763 7.238661 5.084492 6.691394 3.328076 3.391458 2.652736 6.644551 6.392846 4.548645 3.997227 4.230819 2.300685 0.000000 4.185260 5.283606 3.299483 5.276906 4.784635 4.797598 4.850361 5.158489 4.290604 4.150180 2.293620 2.666209 2.334651 2.372452 0.000000 6.541665 7.067910 5.097555 6.719451 2.861998 2.802949 3.561626 7.510839 6.496487 6.223684 2.246404 5.028821 4.048628 2.381201 2.368756 0.000000 1.809157 3.187202 2.990710 3.699078 9.148498 9.640072 8.995514 2.652084 2.699367 3.205913 6.533953 2.794596 4.454058 6.447636 5.044812 7.295415 0.000000 2.856286 2.383817 2.389008 2.375250 8.885426 9.658165 9.024628 3.977535 3.240517 4.140031 6.400821 3.517614 4.911233 6.582668 5.172194 7.203564 1.411238 0.000000 2.707611 4.442081 4.329036 4.796401 10.045874 10.512070 9.665294 2.857558 3.829555 3.242537 7.782094 3.683828 5.039569 7.199566 6.095786 8.354841 1.391836 2.434532 0.000000 4.119363 3.304311 3.528474 2.677603 9.592422 10.568751 9.739612 5.045500 4.587558 4.905091 7.583708 4.760186 5.830413 7.456025 6.322438 8.219788 2.406933 1.392728 2.779083 0.000000 3.303325 1.354179 1.355399 1.349921 8.218425 9.052771 8.685448 4.684165 3.101065 4.916187 5.377816 3.661351 5.045061 6.295481 4.625628 6.428222 2.588617 1.512787 3.851848 2.480310 0.000000 4.029881 4.992261 5.043161 4.943732 10.667661 11.348502 10.331783 4.239247 5.026457 4.191575 8.773866 4.891131 5.942971 8.003721 7.095347 9.238749 2.413679 2.809253 1.393298 2.409959 4.319717 0.000000 4.586330 4.528123 4.719891 4.064720 10.456734 11.374135 10.366211 5.156201 5.331907 4.931818 8.685414 5.333377 6.292850 8.119428 7.192525 9.177147 2.781790 2.426828 2.405665 1.394248 3.782786 1.387134 0.000000 2.700528 5.269149 3.631949 5.329642 6.834913 6.919449 6.184531 3.189852 3.787453 1.219759 5.121136 1.376749 1.395238 3.656193 2.941410 5.088074 3.258487 3.994104 3.773583 4.984074 4.396618 4.818177 5.338128 0.000000 4.573168 6.075372 3.978161 5.777560 4.417392 4.469826 3.996090 5.365922 5.057425 3.579012 3.475563 2.903661 1.371341 1.344791 1.332309 2.677635 5.226692 5.450188 6.051750 6.446831 5.195280 6.962128 7.136078 2.516561 0.000000 6.671434 7.577975 5.463685 7.034667 2.366794 2.370957 2.390964 7.526362 6.909776 5.738777 3.418224 5.037179 3.473234 1.322990 2.626838 1.323023 7.299393 7.293122 8.196754 8.207925 6.749257 9.015347 9.019693 4.735134 2.225796 0.000000 5.337651 5.884941 3.997578 5.811396 4.096249 4.064420 4.617289 6.359663 5.184120 5.471105 1.316472 3.931618 3.523388 2.681399 1.331655 1.342684 6.196390 6.152510 7.327407 7.276573 5.350344 8.288160 8.264644 4.268508 2.256922 2.226962 0.000000 8.166076 8.991718 6.869780 8.267040 1.350781 1.348678 1.339033 8.982252 8.437132 6.978519 4.648856 6.516803 4.736334 2.435727 4.155693 2.402540 8.715895 8.659768 9.552320 9.473959 8.119116 10.290149 10.253377 6.080869 3.638556 1.529145 3.617507 0.000000 4.694758 4.584699 3.458588 5.268270 6.312807 6.269558 7.002990 5.808155 3.909965 6.114123 1.456458 3.950299 4.856763 4.892870 2.683845 3.593082 5.753835 5.667673 7.057376 6.939020 4.613375 8.108085 8.055404 4.945485 4.015832 4.612774 2.385912 5.971300 0.000000 2.783239 5.228050 5.033630 5.772580 10.414356 10.682324 9.845301 2.368346 4.043875 3.063649 8.115998 3.765835 5.116245 7.380591 6.339336 8.647297 2.145832 3.412272 1.080478 3.859551 4.730357 2.147492 3.384549 3.775370 6.230460 8.438653 7.622050 9.793152 7.388447 0.000000 4.995123 3.424164 3.775732 2.287631 9.638302 10.795209 9.987555 6.033741 5.270613 5.792164 7.789066 5.518129 6.449881 7.833082 6.735782 8.428381 3.390205 2.142200 3.860204 1.081164 2.646035 3.385072 2.143709 5.762727 6.911795 8.471730 7.549087 9.670604 7.199587 4.940674 0.000000 2.336875 4.079700 2.459351 4.580573 6.570419 6.613763 6.483906 3.389387 2.549610 3.179598 3.445078 1.029140 2.494776 3.849759 1.860563 4.210616 3.426771 3.830698 4.510826 5.125693 3.551566 5.653999 5.908328 2.066705 2.515981 4.425069 3.018026 5.946365 2.953357 4.710082 5.731646 0.000000 4.849189 6.046397 6.101579 5.993568 11.460896 12.105963 10.981435 4.789913 5.926392 4.676835 9.746508 5.702398 6.615263 8.727141 7.972955 10.117841 3.390379 3.891991 2.143886 3.396401 5.402398 1.082773 2.152367 5.490888 7.734879 9.808888 9.203707 11.040698 9.101830 2.464716 4.284980 6.540342 0.000000 5.669032 5.351225 5.619955 4.660242 11.109207 12.151927 11.042325 6.198701 6.388994 5.832606 9.605654 6.376579 7.175112 8.919649 8.130259 10.019376 3.864689 3.399893 3.391618 2.144417 4.624665 2.149989 1.082959 6.297411 8.016999 9.818800 9.168220 10.981918 9.019637 4.285320 2.457347 6.934344 2.490725 0.000000 4.715131 6.850894 4.892342 6.414023 5.578583 5.684824 4.512230 5.138968 5.699653 2.411301 5.478295 3.234395 1.015117 2.416645 3.223810 4.568042 5.041089 5.515646 5.411070 6.269266 5.797920 6.182788 6.574462 2.023798 2.030644 3.727227 4.287026 4.744336 5.827266 5.431086 6.888974 3.496924 6.734687 7.373074 0.000000 4.207789 4.841248 3.769758 5.767718 6.774478 6.457546 7.153176 5.126958 3.479498 5.680038 2.097237 3.485680 4.595730 4.914991 2.658224 3.944830 5.543289 5.724800 6.761022 7.071792 4.896080 7.931288 8.063887 4.547712 3.921957 4.811822 2.693373 6.225714 1.089772 6.941233 7.483857 2.585125 8.868401 9.082684 5.578572 0.000000 4.148215 3.580992 2.441218 4.183357 6.468087 6.738261 7.187289 5.424532 3.367680 5.697607 2.094609 3.558655 4.636855 4.942393 2.695409 3.951314 4.946711 4.696792 6.297558 5.927436 3.557461 7.255465 7.096521 4.585435 3.957801 4.827661 2.708002 6.232427 1.088911 6.749982 6.138493 2.611612 8.282091 8.033108 5.614669 1.793528 0.000000 5.511721 4.964519 4.210901 5.786176 6.912553 6.840942 7.793621 6.605049 4.523531 7.161546 2.024216 4.952921 5.941831 5.855198 3.737278 4.269423 6.563693 6.397649 7.897092 7.644418 5.222825 8.930038 8.818022 6.008587 5.063570 5.422731 3.231590 6.671090 1.086668 8.248190 7.826477 3.984841 9.942544 9.763488 6.908053 1.789597 1.789616 0.000000 C13H9F6N5O4S 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 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4381,-.2106,-1.5935;3.0186,2.6241,.4772;1.1787,1.4722,.6624;2.2809,2.0525,2.4283;-5.6139,.1026,1.8925;-6.3285,-.2738,-.1266;-5.5117,-1.8989,1.0571;2.9467,-1.1563,-2.5817;2.4215,1.2148,-1.9147;1.1108,-2.7561,-.6653;-2.405,2.507,-1.0146;.8131,-.5704,-1.2926;-.934,-1.8282,-.3503;-3.0935,-1.243,.1857;-1.6117,.3759,-.7153;-3.8295,.9951,-.1594;3.3083,-.5083,-.0355;3.2328,.3319,1.0959;4.0913,-1.6587,-.012;3.9721,-.0134,2.2245;2.4313,1.6133,1.1607;4.8195,-1.9861,1.1299;4.7599,-1.1635,2.2452;.396,-1.7731,-.7682;-1.9002,-.8564,-.2989;-3.9826,-.2639,.2172;-2.5997,1.2643,-.6263;-5.3703,-.5999,.7647;-1.0951,2.8802,-1.5305;4.1327,-2.3002,-.8805;3.9345,.6211,3.0991;.176,.2336,-1.2108;5.4252,-2.8836,1.1354;5.3215,-1.407,3.1386;-1.2098,-2.7441,-.0104;-.8539,2.2804,-2.4078;-.3411,2.7527,-.7553;-1.196,3.9283,-1.7993; 0.2811689 0.0846625 0.0809505 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= 700 RedAO= T EigKep= 1.18D-06 NBF= 700 NBsUse= 699 1.00D-06 EigRej= 4.93D-07 NBFU= 699 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= 708 708 708 708 708 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.26486459866 -2073.26486459865 0.000000000011 -2073.26486460 2 2.067093878350e+03 -1.141020023507e+04 4.007400786086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323544577 LenY= 11323012407 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 4.9346 251.25 0.2544 0.000 108 113 0.10555 110 113 -0.20313 111 113 0.15703 111 116 -0.11860 112 113 0.59147 112 114 0.13662 -2073.08352062 2 Singlet-A 4.9639 249.77 0.0149 0.000 106 113 0.22189 107 113 0.19729 108 113 0.21157 109 113 0.51806 109 114 -0.16485 110 113 0.17471 3 Singlet-A 5.0188 247.04 0.0030 0.000 107 113 0.49415 107 114 -0.14732 108 113 0.21493 109 113 -0.35847 109 114 0.10090 111 113 -0.11871 4 Singlet-A 5.0392 246.04 0.0034 0.000 108 113 0.11479 110 113 -0.29062 110 116 0.10046 111 113 0.38997 111 114 0.11233 111 116 0.21044 112 113 -0.10716 112 114 -0.36672 5 Singlet-A 5.2190 237.56 0.0472 0.000 110 113 0.34744 111 113 0.52681 112 114 0.24381 6 Singlet-A 5.2414 236.55 0.0193 0.000 110 113 0.38901 111 114 0.15171 111 116 0.13265 112 113 0.33019 112 114 -0.36714 112 115 -0.11094 7 Singlet-A 5.4500 227.49 0.0891 0.000 106 113 0.12506 108 113 -0.15838 110 113 -0.15552 110 114 -0.23544 111 114 0.51887 112 114 0.22649 112 116 0.11057 8 Singlet-A 5.5287 224.26 0.0025 0.000 105 113 0.14877 106 113 0.46531 107 113 -0.14868 107 115 0.12547 108 113 -0.21549 108 115 0.13760 109 113 -0.14394 109 115 0.18234 111 114 -0.12150 112 114 -0.12899 9 Singlet-A 5.5778 222.28 0.0676 0.000 107 113 -0.20157 108 113 0.26167 110 113 0.11672 110 114 0.47619 111 114 0.29468 112 116 0.14772 10 Singlet-A 5.6232 220.49 0.0001 0.000 106 113 -0.12507 107 114 0.10372 107 115 -0.27198 109 114 -0.20285 109 115 0.56077 PT20505.400S Mon Jun 5 17:59:26 2023 -89.10804 -24.73464 -24.73270 -24.73248 -24.73019 -24.72966 -24.72585 -19.19660 -19.15343 -19.15301 -19.13420 -14.39150 -14.38239 -14.35466 -14.35336 -14.35055 -10.45247 -10.45157 -10.35525 -10.34353 -10.33516 -10.30432 -10.24863 -10.23915 -10.22694 -10.21062 -10.20749 -10.20180 -10.20060 -8.16869 -6.13196 -6.13106 -6.12950 -1.34172 -1.33650 -1.25393 -1.25094 -1.24875 -1.24526 -1.16146 -1.13245 -1.10308 -1.06322 -1.04832 -0.99495 -0.95846 -0.94181 -0.92002 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1.56260 1.56541 1.57085 1.58636 1.59716 1.59869 1.60135 1.61479 1.62564 1.63729 1.63861 1.65165 1.65988 1.66575 1.67754 1.68401 1.68717 1.69507 1.70940 1.72085 1.73264 1.73299 1.73803 1.74223 1.75429 1.75991 1.77856 1.78759 1.78997 1.79797 1.80409 1.82496 1.83050 1.84377 1.85025 1.85312 1.87312 1.88649 1.89963 1.90875 1.91195 1.91448 1.92093 1.93612 1.94162 1.94967 1.96121 1.96974 1.97524 1.98443 2.00957 2.02852 2.03662 2.03789 2.04896 2.05822 2.06854 2.07902 2.08872 2.10015 2.10766 2.11289 2.14101 2.15515 2.18036 2.19098 2.20772 2.22087 2.23175 2.24408 2.24779 2.26150 2.27280 2.27681 2.32259 2.32466 2.36415 2.37571 2.38572 2.39519 2.40534 2.43654 2.45789 2.47867 2.51489 2.52204 2.52749 2.53520 2.55405 2.57016 2.57757 2.59595 2.60114 2.62341 2.66239 2.66738 2.68632 2.69901 2.72723 2.73258 2.73321 2.73442 2.74666 2.75014 2.75855 2.76930 2.78248 2.78765 2.79384 2.80363 2.81065 2.81265 2.81413 2.82297 2.82558 2.82695 2.83912 2.84901 2.85509 2.86193 2.87829 2.88175 2.88516 2.89950 2.90936 2.91766 2.91959 2.92843 2.93856 2.94652 2.96132 2.97942 2.99766 3.00580 3.01084 3.01883 3.04154 3.05165 3.07897 3.08639 3.10427 3.12438 3.13739 3.19205 3.21822 3.22761 3.23635 3.32304 3.32878 3.35174 3.36068 3.37467 3.40512 3.44748 3.48090 3.49183 3.52645 3.54002 3.54417 3.56494 3.57309 3.59007 3.61741 3.64487 3.67163 3.69119 3.70485 3.72539 3.72853 3.72920 3.74072 3.74359 3.74872 3.75089 3.76044 3.76460 3.76992 3.77311 3.78960 3.79751 3.81536 3.85030 3.87413 3.88220 3.88565 3.90190 3.90429 3.92278 3.92513 3.93584 3.94883 3.95561 3.97039 3.99320 4.01437 4.03115 4.09346 4.09396 4.10513 4.11007 4.16100 4.16631 4.16891 4.18701 4.19814 4.32940 4.36107 4.46029 4.50016 4.64711 4.67352 4.68681 4.76646 4.82148 4.88709 4.91625 4.93440 4.93921 4.96168 4.99954 5.00090 5.04859 5.08024 5.08168 5.09568 5.12177 5.16381 5.21773 5.26834 5.31242 5.31826 5.38063 5.79136 5.82877 6.28912 6.31913 6.33720 6.34088 6.35250 6.36764 6.36874 6.39905 6.41315 6.41495 6.42891 6.45804 6.48495 6.51658 6.71085 6.75424 6.76349 6.77902 8.19965 17.37308 17.42602 17.58520 23.49877 23.50998 23.60982 23.78501 23.83464 23.86001 23.87400 23.91637 23.92591 23.92994 24.03926 24.06536 24.16970 35.51069 35.56824 35.63006 35.69251 35.71003 49.87986 49.92524 49.94786 50.01504 66.72290 66.75668 66.76108 66.77062 66.81192 66.82623 189.31349 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 F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 0.632369 -0.032439 -0.047704 -0.125576 -0.110695 -0.109393 -0.132492 -0.164489 -0.330888 -0.331325 -0.169313 -0.476778 -0.468623 -0.048655 -0.298440 -0.214802 -0.255656 -0.126448 0.081484 -0.238483 0.299605 -0.309399 -0.130521 0.318110 0.168886 -0.345141 0.299296 0.616198 -0.234777 0.214396 0.188915 0.487956 0.187706 0.188454 0.426992 0.196759 0.196198 0.198715 -0.00000 4.5144 -1.0580 4.9591 6.7892 -184.5657 -175.5544 -171.9229 -6.6047 34.8463 -9.3108 -7.2180 1.7933 5.4247 -6.6047 34.8463 -9.3108 257.6627 46.2032 69.0011 -12.0138 -82.0918 99.8999 -16.9302 18.5333 7.6624 -25.8095 -11942.4826 -2417.8572 -1874.8593 -192.0699 500.1590 78.9453 -62.3672 199.2711 -35.7185 -2355.8389 -2156.4521 -723.7756 -61.8953 54.7496 24.7484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-06-05T00:00:00.000 0 Electronic spectrum tritosulfuron CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2073.2648646 RMSD=1.598e-10 PG=C01 [X(C13H9F6N5O4S1)] 0 -2.3324100052 -0.0505214161 -1.8547658955 0 -3.1955132114 -2.4177433712 0.6574437497 0 -1.3413064643 -1.2819382085 0.7925582812 0 -2.6182809216 -1.4891959271 2.5235002237 0 5.3551296949 0.1903798423 2.3794696261 0 6.2622854405 0.1546312764 0.4033396605 0 5.3981260684 1.9922117051 1.1687834697 0 -2.7164506846 0.6927866493 -3.0504013796 0 -2.3359577917 -1.5112593329 -1.8926378052 0 -1.0076396356 2.6050816191 -1.3110910026 0 2.3417827927 -2.6817404052 -0.3038642796 0 -0.7299109875 0.3345585862 -1.47484914 0 0.9670890221 1.7232187044 -0.6296163754 0 3.0476854522 1.2185944297 0.2127747894 0 1.5985991194 -0.5205021201 -0.4973091638 0 3.7342105677 -1.0555952897 0.3766721845 0 -3.3292983203 0.5590287719 -0.4735668421 0 -3.385639297 -0.0458147426 0.8002400806 0 -4.071084029 1.7046007556 -0.7467432443 0 -4.2117829249 0.5246878829 1.7654888344 0 -2.6379815112 -1.3028852545 1.1866426498 0 -4.8879711309 2.2599225709 0.2359029622 0 -4.9581064191 1.669485477 1.4891415894 0 -0.3207683274 1.6093935858 -1.1541704609 0 1.8904751866 0.7643942542 -0.3000886844 0 3.8959720827 0.2499886137 0.5169396358 0 2.5432375196 -1.3904997209 -0.1450775234 0 5.2391142871 0.6635634854 1.1196092199 0 1.0718868481 -3.1268941293 -0.8610636112 0 -4.0115287282 2.1652032387 -1.7223103548 0 -4.275500917 0.072111912 2.7453003082 0 -0.1309234252 -0.4484192172 -1.1794017218 0 -5.4604286628 3.1510030332 0.0108111946 0 -5.5895837145 2.0913633007 2.2611878348 0 1.2423419498 2.6831753495 -0.447460278 0 0.931926991 -2.7056279186 -1.8563269826 0 0.2556123217 -2.8385910272 -0.2005306342 0 1.1604685503 -4.2087312641 -0.9123427823 Gaussian 16 5-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C13H9F6N5O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.22561919999987 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3324,-.0505,-1.8548;-3.1955,-2.4177,.6574;-1.3413,-1.2819,.7926;-2.6183,-1.4892,2.5235;5.3551,.1904,2.3795;6.2623,.1546,.4033;5.3981,1.9922,1.1688;-2.7165,.6928,-3.0504;-2.336,-1.5113,-1.8926;-1.0076,2.6051,-1.3111;2.3418,-2.6817,-.3039;-.7299,.3346,-1.4748;.9671,1.7232,-.6296;3.0477,1.2186,.2128;1.5986,-.5205,-.4973;3.7342,-1.0556,.3767;-3.3293,.559,-.4736;-3.3856,-.0458,.8002;-4.0711,1.7046,-.7467;-4.2118,.5247,1.7655;-2.638,-1.3029,1.1866;-4.888,2.2599,.2359;-4.9581,1.6695,1.4891;-.3208,1.6094,-1.1542;1.8905,.7644,-.3001;3.896,.25,.5169;2.5432,-1.3905,-.1451;5.2391,.6636,1.1196;1.0719,-3.1269,-.8611;-4.0115,2.1652,-1.7223;-4.2755,.0721,2.7453;-.1309,-.4484,-1.1794;-5.4604,3.151,.0108;-5.5896,2.0914,2.2612;1.2423,2.6832,-.4475;.9319,-2.7056,-1.8563;.2556,-2.8386,-.2005;1.1605,-4.2087,-.9123; oldchk=/home/apulgar/almacen/pesticidas/sulfonylureas/tritosulfuron/gaussian/wa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tritosulfuron CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 19 19 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1394 A 1220 A 1220 1795 1394 112 112 3262.4745654750 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 -0.0466900000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.558073 0.000000 3.083342 2.178622 0.000000 4.617437 2.162768 2.160967 0.000000 8.779809 9.103910 7.037632 8.149662 0.000000 8.888752 9.804674 7.747892 9.276945 2.174695 0.000000 8.548438 9.672632 7.502103 8.844108 2.171223 2.170110 0.000000 1.459294 4.863436 4.534192 5.986574 9.740961 9.635125 9.237769 0.000000 1.461233 2.839624 2.872664 4.425208 8.960988 9.054087 9.025667 2.518533 0.000000 3.017089 5.821571 4.432335 5.836211 7.741825 7.861030 6.896319 3.098727 4.364274 0.000000 5.583609 5.626318 4.089833 5.832528 4.952738 4.890346 5.775444 6.672078 5.076956 6.339055 0.000000 1.691339 4.266267 2.850965 4.783181 7.204463 7.242291 6.876732 2.560670 2.482132 2.293300 4.461454 0.000000 3.941299 6.010936 4.047498 5.754705 5.537066 5.618413 4.789644 4.526638 4.792410 2.267519 4.625966 2.350022 0.000000 5.901763 7.238661 5.084492 6.691394 3.328076 3.391458 2.652736 6.644551 6.392846 4.548645 3.997227 4.230819 2.300685 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;5;6;7;12;13;14;15;16;8;9;10;11;1;30;31;32;33;34;35;36;37;38/rA:38nS0F0F0F0F0F0F0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4381,-.2106,-1.5935;3.0186,2.6241,.4772;1.1787,1.4722,.6624;2.2809,2.0525,2.4283;-5.6139,.1026,1.8925;-6.3285,-.2738,-.1266;-5.5117,-1.8989,1.0571;2.9467,-1.1563,-2.5817;2.4215,1.2148,-1.9147;1.1108,-2.7561,-.6653;-2.405,2.507,-1.0146;.8131,-.5704,-1.2926;-.934,-1.8282,-.3503;-3.0935,-1.243,.1857;-1.6117,.3759,-.7153;-3.8295,.9951,-.1594;3.3083,-.5083,-.0355;3.2328,.3319,1.0959;4.0913,-1.6587,-.012;3.9721,-.0134,2.2245;2.4313,1.6133,1.1607;4.8195,-1.9861,1.1299;4.7599,-1.1635,2.2452;.396,-1.7731,-.7682;-1.9002,-.8564,-.2989;-3.9826,-.2639,.2172;-2.5997,1.2643,-.6263;-5.3703,-.5999,.7647;-1.0951,2.8802,-1.5305;4.1327,-2.3002,-.8805;3.9345,.6211,3.0991;.176,.2336,-1.2108;5.4252,-2.8836,1.1354;5.3215,-1.407,3.1386;-1.2098,-2.7441,-.0104;-.8539,2.2804,-2.4078;-.3411,2.7527,-.7553;-1.196,3.9283,-1.7993; 0.2811689 0.0846625 0.0809505 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= 1220 RedAO= T EigKep= 1.07D-06 NBF= 1220 NBsUse= 1218 1.00D-06 EigRej= 7.64D-07 NBFU= 1218 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= 1337 1332 1332 1336 1337 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2073.26787364552 -2073.34821643776 -0.080342792236 -2073.42440814834 -0.076191710583 -2073.43045051851 -0.006042370168 -2073.43076537018 -0.000314851671 -2073.43078824435 -0.000022874169 -2073.43079071986 -0.000002475509 -2073.43079091843 -0.000000198574 -2073.43079095276 -0.000000034332 -2073.43079095515 -0.000000002388 -2073.43079095560 -0.000000000447 -2073.43079095546 0.000000000143 -2073.43079096 12 2.066364009751e+03 -1.141094720784e+04 4.008711701104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320711061 LenY= 11318766431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.78768 0.79138 0.79270 0.80225 0.80676 0.80719 0.81353 0.81962 0.82537 0.82960 0.83817 0.84534 0.85079 0.85730 0.86095 0.86525 0.86902 0.87276 0.88150 0.88330 0.88518 0.89402 0.89937 0.90312 0.91310 0.91500 0.92168 0.92486 0.93367 0.94321 0.94544 0.94847 0.95662 0.96296 0.97100 0.97473 0.98098 0.98492 0.99020 0.99617 0.99673 0.99965 1.00647 1.00969 1.01197 1.01863 1.02797 1.03466 1.04057 1.04743 1.05350 1.05646 1.06174 1.06862 1.07127 1.07647 1.08303 1.08909 1.09469 1.09965 1.10407 1.10657 1.11124 1.11516 1.11964 1.12539 1.12746 1.13390 1.13764 1.14213 1.14930 1.15667 1.15941 1.16175 1.16543 1.16656 1.17089 1.17614 1.18064 1.18255 1.18777 1.19058 1.19305 1.20276 1.20498 1.20920 1.21495 1.22081 1.22335 1.22741 1.23130 1.23484 1.23844 1.24215 1.24926 1.25170 1.25329 1.25803 1.26488 1.26857 1.27101 1.27362 1.27709 1.28133 1.28611 1.29166 1.29686 1.29775 1.30229 1.30809 1.31389 1.31648 1.32114 1.32327 1.32459 1.33081 1.33105 1.33546 1.33843 1.34508 1.35581 1.35832 1.36518 1.36879 1.37242 1.37359 1.38199 1.38541 1.38607 1.39438 1.39687 1.39739 1.40282 1.40595 1.41039 1.41240 1.41452 1.42061 1.42709 1.42959 1.43390 1.43789 1.44276 1.44399 1.44759 1.45495 1.45960 1.46562 1.46831 1.47674 1.47717 1.48070 1.48933 1.49731 1.49958 1.50686 1.50818 1.51998 1.52208 1.52725 1.53466 1.54913 1.55270 1.55787 1.56162 1.56810 1.57187 1.58067 1.58490 1.58738 1.59117 1.59683 1.61209 1.61729 1.62881 1.63123 1.63288 1.64499 1.65208 1.65670 1.66000 1.66193 1.66795 1.67261 1.67844 1.68520 1.69125 1.69348 1.70086 1.70660 1.71575 1.71638 1.72577 1.72780 1.73877 1.74378 1.75606 1.76385 1.76751 1.77306 1.77705 1.78029 1.79680 1.80732 1.81230 1.82460 1.83263 1.83849 1.84634 1.84856 1.85815 1.86311 1.87478 1.87528 1.88973 1.89374 1.89745 1.90011 1.90724 1.91760 1.92602 1.92771 1.93986 1.94295 1.95168 1.95847 1.97167 1.97369 1.98229 1.98406 1.99689 2.00148 2.00914 2.01573 2.02096 2.03287 2.03942 2.04646 2.05111 2.05727 2.06484 2.07462 2.07940 2.09188 2.09905 2.11418 2.12164 2.12527 2.13262 2.14422 2.14887 2.15530 2.17020 2.17730 2.18344 2.18967 2.20429 2.20723 2.22389 2.23931 2.25072 2.25271 2.27536 2.27964 2.30031 2.30660 2.31142 2.31325 2.31825 2.33365 2.35286 2.36267 2.36507 2.37139 2.37500 2.37855 2.38701 2.39215 2.39999 2.41022 2.42094 2.43738 2.43954 2.45408 2.45909 2.47158 2.48628 2.49330 2.50101 2.51493 2.52496 2.55409 2.56107 2.57130 2.58324 2.60457 2.62610 2.63422 2.63608 2.65129 2.65301 2.65945 2.67274 2.68353 2.68681 2.69202 2.70814 2.72011 2.72890 2.75447 2.75934 2.76753 2.78076 2.79101 2.80174 2.80797 2.81999 2.82199 2.82588 2.83324 2.84195 2.85617 2.85803 2.86786 2.87317 2.88373 2.89317 2.89679 2.90600 2.91516 2.92063 2.92560 2.93438 2.93954 2.94163 2.96149 2.96620 2.97117 2.97907 2.99035 3.00125 3.00929 3.01356 3.02223 3.02825 3.03548 3.05085 3.07096 3.07415 3.08500 3.09690 3.10787 3.11511 3.12038 3.14228 3.15680 3.16186 3.17330 3.18009 3.18075 3.18904 3.19925 3.20156 3.21546 3.22133 3.22746 3.23214 3.24137 3.24688 3.24810 3.25640 3.25976 3.27249 3.28066 3.29313 3.30243 3.31039 3.32347 3.32406 3.33968 3.35665 3.36465 3.37282 3.38196 3.39613 3.40643 3.41446 3.41762 3.43112 3.43630 3.44196 3.45291 3.45748 3.46600 3.47796 3.48476 3.49598 3.50094 3.50842 3.51231 3.51840 3.52250 3.54118 3.54757 3.55243 3.55872 3.56884 3.57331 3.57888 3.58811 3.59531 3.60431 3.60746 3.61696 3.62065 3.62575 3.63344 3.64182 3.64290 3.64601 3.65933 3.66231 3.66583 3.68045 3.68246 3.68987 3.69794 3.70208 3.71809 3.72373 3.72644 3.73330 3.74393 3.75586 3.76935 3.77951 3.78777 3.80203 3.80877 3.81236 3.82706 3.84613 3.85378 3.87955 3.88328 3.88680 3.90285 3.90694 3.92455 3.94609 3.94943 3.97172 3.98898 4.00462 4.02244 4.03942 4.05124 4.05714 4.06477 4.09443 4.11677 4.14238 4.15661 4.15880 4.16183 4.16746 4.17749 4.18405 4.20350 4.20569 4.21079 4.22338 4.23136 4.23483 4.24993 4.26669 4.28132 4.29193 4.29766 4.29945 4.30463 4.31668 4.32195 4.33062 4.35146 4.35830 4.36417 4.38103 4.39441 4.39942 4.40731 4.42380 4.43461 4.44572 4.45165 4.46920 4.47332 4.49252 4.50800 4.52704 4.53592 4.54245 4.54679 4.56233 4.57188 4.58294 4.59157 4.59761 4.60402 4.61202 4.61924 4.63459 4.64327 4.65182 4.66010 4.66558 4.66842 4.68288 4.68846 4.69170 4.69682 4.71098 4.71613 4.71780 4.72746 4.73169 4.73591 4.74069 4.75148 4.76403 4.77629 4.77937 4.78487 4.79121 4.80734 4.81061 4.82342 4.84584 4.85091 4.85472 4.86641 4.87109 4.88401 4.89618 4.92212 4.93111 4.93242 4.95734 4.96176 4.96508 4.97122 4.97581 4.98722 4.98904 5.00839 5.01226 5.03267 5.03546 5.04668 5.06195 5.07986 5.09892 5.10981 5.11359 5.12116 5.14233 5.14813 5.15673 5.16520 5.17639 5.17845 5.18487 5.19593 5.20669 5.23262 5.23318 5.25676 5.26364 5.27235 5.28713 5.29991 5.30253 5.31805 5.32208 5.33943 5.34770 5.39045 5.40523 5.41249 5.44150 5.47600 5.47743 5.50661 5.53127 5.53908 5.60677 5.62756 5.65345 5.66456 5.67548 5.68693 5.69041 5.72432 5.74774 5.75594 5.82962 5.84358 5.85539 5.86905 5.89127 5.91695 5.94573 5.95393 5.99660 6.00103 6.01439 6.05602 6.10880 6.13360 6.19644 6.21183 6.23308 6.28938 6.33336 6.36344 6.36508 6.42303 6.44882 6.46508 6.48014 6.50551 6.51090 6.51913 6.52866 6.54735 6.55074 6.55726 6.56901 6.57403 6.57987 6.58219 6.58896 6.59289 6.59327 6.59635 6.60142 6.60458 6.60839 6.61042 6.61614 6.61822 6.63100 6.63878 6.64821 6.66943 6.70168 6.70626 6.71024 6.71288 6.72000 6.72985 6.73821 6.76233 6.77375 6.77680 6.82256 6.82835 6.83551 6.83638 6.84264 6.84647 6.86999 6.87867 6.89907 6.91314 6.93237 6.98921 7.01957 7.02666 7.05902 7.06091 7.07827 7.10958 7.13427 7.16222 7.18694 7.22138 7.23939 7.24931 7.26016 7.26993 7.28264 7.29181 7.30003 7.31963 7.32538 7.33209 7.33220 7.33767 7.34773 7.35009 7.35335 7.35865 7.37955 7.39016 7.39455 7.42009 7.43264 7.44124 7.45048 7.47337 7.47513 7.48183 7.51064 7.53310 7.57811 7.58290 7.62461 7.62848 7.63847 7.64336 7.66891 7.69643 7.71248 7.71621 7.83481 7.84577 7.86216 7.89315 7.89850 7.92413 7.92680 7.94350 7.94949 7.96466 7.97900 8.00009 8.04568 8.07929 8.09354 8.10310 8.11920 8.17506 8.17727 8.21799 8.26936 8.29917 8.36281 8.37249 8.40170 8.42213 8.49437 8.89027 8.92910 9.07344 9.09101 9.12512 9.16191 9.20675 9.36725 10.30362 10.31254 10.35065 10.40536 10.42302 10.48074 10.49671 10.55507 10.57293 10.63127 10.66195 10.67233 10.69760 10.71525 10.74724 10.89503 10.97875 11.04609 11.17809 11.22070 11.26515 11.30843 11.46690 11.52663 11.78093 14.34428 14.36773 14.38395 14.39373 14.40803 14.41140 14.44034 14.45011 14.46714 14.48150 14.49233 14.51024 14.53398 14.65939 14.67147 14.78641 14.86163 15.02557 15.08451 15.08960 17.85847 17.98001 18.28835 19.26388 19.27576 19.29300 19.30131 19.31324 19.32239 19.33237 19.33585 19.33649 19.35051 19.35702 19.36429 19.37132 19.37931 19.38398 19.40076 19.40318 19.41732 19.42257 19.45041 19.45659 19.45730 19.46829 19.47715 19.61407 19.63385 19.83944 19.85456 19.86724 19.88250 23.96179 24.29455 24.39093 24.41655 24.91001 24.94670 25.03853 25.16156 25.20051 25.23483 25.33544 25.38575 25.77441 35.96951 36.15315 36.29593 36.30153 36.43107 50.08038 50.18443 50.28233 50.47143 66.97220 66.98966 67.01117 67.03762 67.04083 67.06094 190.22141 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 F F F F F F O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H 1.011952 -0.439413 -0.513750 -0.524738 -0.465815 -0.463864 -0.500810 -0.611583 -0.610247 -0.805298 -0.649002 -0.685967 -1.016188 -1.048880 -1.033294 -1.144750 -0.025220 0.163598 -0.104927 -0.340871 1.694579 -0.152834 -0.219904 1.418505 1.547254 0.532160 1.408116 1.731909 -0.163486 0.178827 0.163179 0.440777 0.169015 0.169137 0.284298 0.198031 0.239852 0.169653 -0.00000 4.1970 -0.8337 4.7596 6.4003 -182.9575 -173.8396 -170.5063 -6.4477 33.8710 -9.1448 -7.1897 1.9282 5.2615 -6.4477 33.8710 -9.1448 245.2942 48.2831 66.1695 -13.2689 -78.1255 96.4398 -17.3180 18.3938 6.1681 -24.7147 -11849.7861 -2405.2805 -1859.2259 -184.1868 479.4067 83.3670 -61.3114 184.8540 -30.4131 -2336.0245 -2141.7691 -717.0878 -59.4316 49.6305 23.9071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-06-05T00:00:00.000 0 Single Point tritosulfuron CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2073.430791 RMSD=6.001e-09 Dipole=-1.8017473,0.7132594,1.6079975 Quadrupole=-1.0926259,4.4355658,-3.34294,-10.0872728,-23.8750466,6.206598 PG=C01 [X(C13H9F6N5O4S1)] 0 -2.3324100052 -0.0505214161 -1.8547658955 0 -3.1955132114 -2.4177433712 0.6574437497 0 -1.3413064643 -1.2819382085 0.7925582812 0 -2.6182809216 -1.4891959271 2.5235002237 0 5.3551296949 0.1903798423 2.3794696261 0 6.2622854405 0.1546312764 0.4033396605 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