Gaussian 16 GINC-FUENLABRADA APULGAR Optimization triclopyricarb CONF26 water EM64L-G16RevC.01 15-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 100 100 630 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H13Cl3N2O4)] C1[X(C15H13Cl3N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 378.5304999999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5434,-2.2824,.2675;3.3569,3.0294,-.0837;.7686,3.1788,-1.8909;.2325,-1.647,-1.3564;-2.1453,.9592,-.0436;-.2693,1.3695,1.6113;-.1825,-.7956,2.2363;-1.6324,-.103,.6524;.6159,.6109,-1.5694;-2.0444,-2.0498,-.7505;-2.2498,-1.362,.4485;-1.1225,-1.5289,-1.8152;-2.6971,-3.2619,-.9355;-3.0795,-1.8807,1.432;-3.5267,-3.7865,.0464;-3.7143,-3.0985,1.2346;.9543,-.5655,-1.0954;-.6516,.1038,1.5682;2.1074,-.7284,-.3148;2.8636,.3801,-.0132;-3.3114,1.4896,.585;2.4647,1.6227,-.4893;1.3228,1.6746,-1.2682;.7312,1.7096,2.5726;-1.204,-2.1432,-2.7109;-1.3523,-.5027,-2.0951;-2.5454,-3.8079,-1.8584;-3.2292,-1.3279,2.3506;-4.021,-4.7347,-.1175;-4.358,-3.501,2.0051;3.7487,.2903,.6018;-4.1225,.7591,.6161;-3.0997,1.844,1.5954;-3.6192,2.3297,-.0343;1.6325,1.1102,2.4537;.3514,1.5981,3.588;.9684,2.7541,2.393; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658969/Gau-35842.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658969/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/triclopyricarb/water/C #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 triclopyricarb CONF26 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 19 20 20 21 21 21 22 24 24 24 19 22 23 12 17 8 21 18 24 18 11 18 17 23 11 12 13 14 25 26 15 27 16 28 16 29 30 19 20 22 31 32 33 34 23 35 36 37 1.7158 1.7145 1.7198 1.4355 1.3262 1.3696 1.427 1.3228 1.4287 1.2147 1.417 1.3577 1.3126 1.3123 1.3974 1.5016 1.389 1.3873 1.0892 1.0882 1.3884 1.083 1.3874 1.0825 1.3857 1.0818 1.0816 1.402 1.3753 1.3892 1.0815 1.092 1.0915 1.0881 1.3831 1.0889 1.0898 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 18 5 5 11 17 11 11 12 8 8 10 4 4 4 10 10 25 10 10 15 11 11 16 13 13 16 14 14 15 4 4 9 6 6 7 1 1 17 19 19 22 5 5 5 32 32 33 2 2 20 3 3 9 6 6 6 35 35 36 4 5 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 21 24 11 18 18 23 12 13 13 10 14 14 10 25 26 25 26 26 15 27 27 16 28 28 16 29 29 15 30 30 9 19 19 7 8 8 17 20 20 22 31 31 32 33 34 33 34 34 20 23 23 9 22 22 35 36 37 36 37 37 120.6356 111.7432 116.8781 116.9211 119.6811 123.1736 120.3069 121.8592 118.3391 119.7876 119.7826 119.391 120.8063 108.9317 106.6765 111.043 109.9699 112.3277 107.7315 121.086 119.1843 119.7268 120.0611 119.5624 120.3763 119.9783 119.8031 120.218 119.7251 119.8409 120.4324 121.2944 117.5449 121.15 125.3786 112.1158 122.4905 120.2117 121.0531 118.7286 119.1984 120.5154 120.2772 111.7699 111.714 105.5117 109.5663 108.8216 109.328 120.2218 122.1435 117.6232 116.8875 120.1841 122.9284 112.0333 111.0082 105.6991 109.5005 109.3059 109.1901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 12 12 21 21 8 8 8 24 24 18 18 18 5 5 18 18 5 5 11 11 23 23 17 17 12 12 13 13 11 11 11 13 13 13 11 11 12 12 8 8 10 10 10 10 27 27 11 11 28 28 13 13 29 29 4 4 9 9 1 1 17 17 19 19 31 31 2 2 20 20 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 12 12 12 17 17 8 8 21 21 21 18 18 24 24 24 11 11 11 11 18 18 18 18 17 17 23 23 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 25 26 9 19 11 18 32 33 34 7 8 35 36 37 10 14 10 14 6 7 6 7 4 19 3 22 8 14 8 14 4 25 26 4 25 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 1 20 1 20 22 31 22 31 2 23 2 23 3 9 3 9 -112.554 128.7828 11.6601 -18.5107 162.6669 80.9565 -93.7762 -62.9328 60.2421 178.9438 -3.3091 178.0754 56.1389 -66.6248 175.101 73.1593 -105.2256 -112.3086 69.3065 -3.1231 178.2152 -177.5111 3.8272 178.0819 -3.1381 -177.8785 2.1299 3.3352 -178.3032 -178.0362 0.3255 70.6485 -172.773 -52.8034 -107.9607 8.6177 128.5874 -0.4361 -179.8185 178.2218 -1.1606 178.5886 -1.2474 0.2206 -179.6153 0.0003 -179.6962 179.3794 -0.3171 -0.6626 179.807 179.1719 -0.3585 0.5539 -179.9185 -179.7509 -0.2233 -0.006 -179.0816 -178.8302 2.0942 -179.0944 -0.1893 -0.0269 178.8782 177.854 -0.9375 -1.0538 -179.8453 1.18 -178.8287 179.9467 -0.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 654 A 630 A 1019 654 2736.4897444593 37 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= 630 RedAO= T EigKep= 1.33D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 7.78D-07 NBFU= 627 Berny optimization. local minimum Step number 15 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00915 0.01293 0.01397 0.01613 0.01714 0.01882 0.02011 0.02137 0.02224 0.02245 0.02247 0.02254 0.02258 0.02260 0.02264 0.02273 0.02305 0.02329 0.02369 0.02439 0.02549 0.02661 0.02911 0.03083 0.05438 0.07253 0.07378 0.08153 0.10211 0.10285 0.10573 0.10815 0.11246 0.11470 0.14960 0.15164 0.15985 0.15998 0.16000 0.16000 0.16003 0.16007 0.16031 0.16048 0.16190 0.16334 0.20802 0.21999 0.22611 0.24086 0.24257 0.24503 0.24696 0.24951 0.24983 0.24995 0.25001 0.25014 0.25140 0.25146 0.25668 0.25811 0.26860 0.28323 0.30122 0.32046 0.33315 0.33883 0.34131 0.34608 0.34687 0.34854 0.34900 0.35035 0.35200 0.35309 0.35390 0.35638 0.35694 0.35782 0.35804 0.35857 0.39179 0.40031 0.41424 0.42699 0.43096 0.43218 0.43632 0.46495 0.47002 0.47573 0.47744 0.48407 0.48796 0.49025 0.51253 0.54252 0.59662 0.61850 0.62900 0.64009 0.98144 4.40887 -3.73535990e-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 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 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 3.30054 3.30014 3.31534 2.76608 2.53581 2.64744 2.73470 2.52892 2.73756 2.31648 2.70223 2.57857 2.50154 2.49434 2.65236 2.84326 2.63704 2.63112 2.05648 2.05346 2.63688 2.04923 2.63434 2.04711 2.63311 2.04817 2.04767 2.66207 2.60872 2.63725 2.04426 2.06444 2.06407 2.05950 2.62984 2.05764 2.06118 2.05444 2.09740 1.94067 2.02225 2.03065 2.08439 2.16338 2.09962 2.11569 2.06451 2.10279 2.08409 2.08380 2.11492 1.89857 1.84398 1.91212 1.93546 1.95997 1.91004 2.10978 2.07846 2.09491 2.09011 2.08035 2.11272 2.09643 2.09038 2.09636 2.09053 2.09166 2.10096 2.11124 2.06145 2.11046 2.17937 1.96259 2.14097 2.10655 2.10001 2.07640 2.08111 2.10287 2.09893 1.93011 1.92457 1.82794 1.93247 1.92074 1.92554 2.08257 2.14786 2.05262 2.02337 2.11456 2.14525 1.93046 1.91845 1.83280 1.92333 1.92900 1.92811 -1.95243 2.25191 0.19605 -0.31514 2.83463 1.44950 -1.59149 -1.08482 1.05837 3.12981 -0.01732 -3.13513 0.94712 -1.18064 3.02843 1.26896 -1.84339 -1.97828 1.19256 -0.02283 -3.14125 -3.05572 0.10905 3.10336 -0.04663 -3.09878 0.03989 0.05772 -3.11366 -3.10521 0.00660 1.31313 -2.94941 -0.80636 -1.80666 0.21399 2.35703 -0.00871 -3.14137 3.11171 -0.02095 3.11594 -0.02743 0.00413 -3.13924 0.00012 -3.13751 3.13270 -0.00493 -0.01285 3.13855 3.13056 -0.00122 0.01079 -3.14067 -3.13477 -0.00305 -0.00915 -3.12787 3.14061 0.02189 -3.10890 0.00753 0.00991 3.12634 3.10744 -0.01677 -0.00905 -3.13326 0.00736 -3.13116 3.13087 -0.00765 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00006 0.00001 0.00005 -0.00005 0.00004 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 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 -0.00001 0.00000 0.00000 -0.00000 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0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00030 0.00032 0.00033 -0.00037 -0.00027 -0.00011 0.00000 0.00001 0.00000 0.00001 0.00011 0.00014 -0.00042 -0.00040 -0.00040 -0.00012 -0.00011 -0.00024 -0.00023 0.00001 0.00004 0.00013 0.00016 0.00012 0.00002 -0.00005 -0.00001 0.00007 0.00006 0.00002 0.00001 0.00002 -0.00000 -0.00003 0.00007 0.00005 0.00003 -0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00002 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0.00005 0.00002 -0.00001 -0.00003 -0.00006 -0.00001 -0.00003 0.00002 0.00003 0.00010 -0.00002 0.00005 3.30054 3.30019 3.31536 2.76595 2.53586 2.64745 2.73473 2.52896 2.73756 2.31646 2.70223 2.57856 2.50153 2.49433 2.65234 2.84330 2.63706 2.63114 2.05648 2.05347 2.63687 2.04923 2.63432 2.04711 2.63313 2.04817 2.04767 2.66204 2.60874 2.63725 2.04426 2.06443 2.06407 2.05950 2.62982 2.05764 2.06119 2.05444 2.09735 1.94068 2.02224 2.03060 2.08439 2.16340 2.09959 2.11573 2.06449 2.10276 2.08407 2.08380 2.11493 1.89863 1.84397 1.91216 1.93540 1.95998 1.90999 2.10978 2.07846 2.09491 2.09011 2.08035 2.11273 2.09643 2.09039 2.09636 2.09053 2.09166 2.10095 2.11119 2.06147 2.11050 2.17935 1.96260 2.14098 2.10656 2.10000 2.07640 2.08108 2.10288 2.09895 1.93009 1.92456 1.82794 1.93248 1.92075 1.92554 2.08255 2.14784 2.05265 2.02337 2.11456 2.14525 1.93047 1.91844 1.83280 1.92332 1.92901 1.92811 -1.95210 2.25229 0.19645 -0.31564 2.83401 1.44938 -1.59133 -1.08495 1.05824 3.12967 -0.01737 -3.13517 0.94683 -1.18091 3.02817 1.26881 -1.84353 -1.97873 1.19212 -0.02302 -3.14142 -3.05559 0.10919 3.10330 -0.04658 -3.09879 0.03982 0.05780 -3.11358 -3.10517 0.00663 1.31301 -2.94954 -0.80659 -1.80674 0.21389 2.35684 -0.00874 -3.14139 3.11164 -0.02101 3.11592 -0.02746 0.00411 -3.13927 0.00012 -3.13753 3.13269 -0.00495 -0.01287 3.13854 3.13055 -0.00123 0.01082 -3.14064 -3.13474 -0.00301 -0.00910 -3.12777 3.14054 0.02188 -3.10885 0.00756 0.00990 3.12631 3.10739 -0.01677 -0.00908 -3.13324 0.00739 -3.13106 3.13085 -0.00761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.001520 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.867679e-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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 19 20 20 21 21 21 22 24 24 24 19 22 23 12 17 8 21 18 24 18 11 18 17 23 11 12 13 14 25 26 15 27 16 28 16 29 30 19 20 22 31 32 33 34 23 35 36 37 1.7466 1.7464 1.7544 1.4637 1.3419 1.401 1.4471 1.3382 1.4487 1.2258 1.43 1.3645 1.3238 1.3199 1.4036 1.5046 1.3955 1.3923 1.0882 1.0866 1.3954 1.0844 1.394 1.0833 1.3934 1.0838 1.0836 1.4087 1.3805 1.3956 1.0818 1.0925 1.0923 1.0898 1.3917 1.0889 1.0907 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 18 5 5 11 17 11 11 12 8 8 10 4 4 4 10 10 25 10 10 15 11 11 16 13 13 16 14 14 15 4 4 9 6 6 7 1 1 17 19 19 22 5 5 5 32 32 33 2 2 20 3 3 9 6 6 6 35 35 36 4 5 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 21 24 11 18 18 23 12 13 13 10 14 14 10 25 26 25 26 26 15 27 27 16 28 28 16 29 29 15 30 30 9 19 19 7 8 8 17 20 20 22 31 31 32 33 34 33 34 34 20 23 23 9 22 22 35 36 37 36 37 37 120.1724 111.1921 115.8662 116.3476 119.4267 123.9527 120.2992 121.2201 118.2877 120.4808 119.4093 119.3929 121.176 108.7803 105.6521 109.5562 110.8935 112.298 109.4371 120.8813 119.087 120.0297 119.7547 119.1955 121.0497 120.1167 119.7702 120.1127 119.7784 119.8431 120.376 120.9654 118.1123 120.9207 124.8688 112.4483 122.6683 120.6965 120.3214 118.9691 119.2388 120.4856 120.2598 110.5869 110.2699 104.7334 110.7223 110.0503 110.3251 119.3223 123.0633 117.6065 115.9307 121.1552 122.9139 110.6072 109.919 105.0116 110.1988 110.5234 110.4726 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 12 12 21 21 8 8 8 24 24 18 18 18 5 5 18 18 5 5 11 11 23 23 17 17 12 12 13 13 11 11 11 13 13 13 11 11 12 12 8 8 10 10 10 10 27 27 11 11 28 28 13 13 29 29 4 4 9 9 1 1 17 17 19 19 31 31 2 2 20 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 12 12 12 17 17 8 8 21 21 21 18 18 24 24 24 11 11 11 11 18 18 18 18 17 17 23 23 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 25 26 9 19 11 18 32 33 34 7 8 35 36 37 10 14 10 14 6 7 6 7 4 19 3 22 8 14 8 14 4 25 26 4 25 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 1 20 1 20 22 31 22 31 2 23 2 23 3 9 3 -111.8662 129.0251 11.2327 -18.0562 162.4121 83.0503 -91.1858 -62.1558 60.6402 179.3247 -0.9924 -179.6298 54.2661 -67.6456 173.5164 72.706 -105.6182 -113.3473 68.3285 -1.3083 -179.9803 -175.0797 6.2483 177.8096 -2.6718 -177.5471 2.2856 3.307 -178.3995 -177.9155 0.3779 75.2369 -168.9887 -46.2012 -103.5139 12.2605 135.048 -0.499 -179.9873 178.2879 -1.2005 178.5304 -1.5718 0.2367 -179.8655 0.007 -179.7662 179.4906 -0.2827 -0.7363 179.8258 179.3678 -0.0701 0.6182 -179.947 -179.6093 -0.1745 -0.5242 -179.2137 179.9438 1.2543 -178.1267 0.4317 0.5679 179.1263 178.0433 -0.9607 -0.5184 -179.5224 0.4218 -179.4024 179.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516037410 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 0 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5434,-2.2824,.2675;3.3569,3.0294,-.0837;.7686,3.1788,-1.8909;.2325,-1.647,-1.3564;-2.1453,.9592,-.0436;-.2694,1.3695,1.6113;-.1825,-.7956,2.2363;-1.6324,-.103,.6524;.6158,.6109,-1.5694;-2.0444,-2.0498,-.7505;-2.2498,-1.3621,.4485;-1.1226,-1.5289,-1.8152;-2.6971,-3.2619,-.9355;-3.0795,-1.8807,1.432;-3.5267,-3.7865,.0465;-3.7143,-3.0985,1.2346;.9543,-.5655,-1.0954;-.6516,.1038,1.5682;2.1074,-.7284,-.3148;2.8637,.3801,-.0132;-3.3114,1.4896,.585;2.4647,1.6227,-.4893;1.3228,1.6746,-1.2682;.7312,1.7097,2.5726;-1.204,-2.1432,-2.7109;-1.3523,-.5027,-2.0951;-2.5454,-3.8079,-1.8584;-3.2292,-1.3279,2.3507;-4.021,-4.7347,-.1175;-4.358,-3.501,2.0051;3.7487,.2903,.6018;-4.1225,.7591,.6161;-3.0997,1.844,1.5954;-3.6192,2.3297,-.0343;1.6325,1.1102,2.4537;.3514,1.5981,3.5881;.9684,2.7541,2.393; 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0.3102446 0.1543511 0.1335389 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= 644 642 644 644 644 MxSgAt= 37 MxSgA2= 37. 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= 630 RedAO= T EigKep= 1.49D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 8.64D-07 NBFU= 627 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= 642 642 642 642 642 MxSgAt= 37 MxSgA2= 37. 1 1.15066393e+00 -1.15176925e+00 1.12768694e-01 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 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005004866 -0.012860580 0.005687264 0.010365517 0.011476464 0.005333882 -0.008088466 0.013504925 -0.007443448 0.000986369 -0.010755308 -0.000761202 -0.000791829 0.011724806 -0.014284315 -0.000930930 0.011758738 -0.003674766 0.008107877 -0.011934501 0.010667475 0.005404921 -0.008811689 0.004967953 -0.008884098 0.001843047 -0.006381521 0.000874739 0.000414152 -0.002723787 -0.002743125 -0.004397379 -0.000338218 -0.010911814 0.000771339 -0.006991631 0.000068068 -0.003335055 -0.004273089 -0.001572851 0.002240233 0.004883261 -0.002232466 -0.004351414 -0.001095537 -0.002848045 -0.001570190 0.003896775 0.006333510 0.001854273 0.001512826 -0.005073997 0.000907834 -0.004131724 -0.000376949 0.006125516 -0.001430531 0.005095540 -0.000848017 0.002882790 -0.011212551 0.005954757 0.004148889 -0.001769245 -0.006268757 0.000355329 0.003210575 -0.003133551 0.002633391 0.008372214 0.004298928 0.007561356 0.001138826 -0.000597507 0.000092612 0.001399015 0.000851829 0.002159925 0.000381391 -0.000282416 -0.001050695 0.000802552 0.001049457 0.000323644 -0.000709426 -0.001322650 -0.000224823 -0.000886542 -0.000488028 0.001049667 0.000275660 -0.000167238 0.000203293 0.000525652 -0.002217638 -0.000695358 0.002869491 -0.000424971 0.001122798 0.000667478 0.001082308 -0.001557485 -0.000536161 -0.002004937 -0.001706628 -0.001915367 -0.001413697 0.000527118 -0.000400397 0.001326917 -0.001245489 0.014284315 0.005118758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2370.76309715299 -2370.76310212687 -0.000004973878 -2370.76310213482 -0.000000007953 -2370.76310218265 -0.000000047827 -2370.76310218564 -0.000000002993 -2370.76310218593 -0.000000000288 -2370.76310218627 -0.000000000344 -2370.76310218601 0.000000000265 -2370.76310218633 -0.000000000327 -2370.76310219 9 2.363587724917e+03 -1.101812548865e+04 3.572089737435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323753201 LenY= 11323324831 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) PT60238.300S 2022-05-15T03:49:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.077960 0.387857 0.375117 0.046406 -0.052144 0.016768 -0.342258 0.429175 0.197985 0.483594 -0.742033 -0.656867 0.098148 0.347003 -0.366487 -0.258226 -0.716566 -0.286617 0.204520 -0.652724 -0.261549 0.261967 -0.864710 -0.179644 0.202275 0.228056 0.164043 0.173917 0.169906 0.170931 0.221886 0.187060 0.180799 0.193814 0.189139 0.185646 0.185853 -0.00000 -101.57323 -101.57136 -101.57016 -19.18617 -19.17846 -19.17843 -19.11662 -14.40490 -14.34492 -10.34076 -10.30198 -10.29455 -10.26232 -10.25977 -10.23605 -10.22954 -10.22191 -10.22015 -10.21418 -10.19877 -10.18773 -10.18519 -10.18462 -10.18410 -9.48776 -9.48588 -9.48506 -7.25261 -7.25068 -7.24964 -7.24249 -7.24207 -7.24070 -7.24016 -7.24006 -7.23929 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1.72574 1.73809 1.74747 1.74928 1.75584 1.76500 1.77291 1.78272 1.78737 1.79943 1.80102 1.81689 1.82016 1.82843 1.84232 1.85483 1.86834 1.88246 1.88683 1.89248 1.90267 1.91669 1.92066 1.92746 1.92910 1.94107 1.95267 1.95959 1.98609 1.99359 2.01606 2.02371 2.03089 2.03829 2.04562 2.05400 2.06502 2.08323 2.08516 2.09245 2.10291 2.11745 2.14020 2.16371 2.17469 2.18902 2.21292 2.21895 2.23173 2.24686 2.25603 2.27825 2.28434 2.29477 2.29778 2.30613 2.32602 2.33484 2.34899 2.36832 2.38529 2.39695 2.40227 2.42043 2.44021 2.44901 2.45766 2.45949 2.48382 2.51737 2.53254 2.53700 2.54590 2.54735 2.55369 2.55636 2.56488 2.57063 2.59047 2.59522 2.60962 2.61795 2.64140 2.65919 2.66088 2.67272 2.69112 2.70345 2.70576 2.71753 2.72034 2.74180 2.74413 2.75576 2.76750 2.77810 2.78540 2.79459 2.80722 2.81313 2.81789 2.82290 2.83351 2.84804 2.85889 2.86305 2.87386 2.88318 2.89366 2.90694 2.91679 2.92413 2.94020 2.94358 2.96633 2.97374 3.02161 3.04338 3.05196 3.06122 3.07473 3.08006 3.09446 3.11421 3.12028 3.15296 3.16421 3.18040 3.18237 3.19606 3.21662 3.21945 3.24284 3.25813 3.25908 3.30165 3.33530 3.35644 3.37163 3.38229 3.41011 3.43498 3.46888 3.50250 3.53157 3.54561 3.57327 3.59204 3.63785 3.67129 3.71657 3.79642 3.80339 3.81274 3.82298 3.83659 3.87115 3.92328 3.95744 3.98913 4.01473 4.03579 4.05097 4.05607 4.07271 4.08966 4.11582 4.15972 4.18508 4.20456 4.33697 4.37051 4.46632 4.57902 4.85006 4.95776 5.11091 5.12859 5.14639 5.16667 5.20279 5.26159 5.38614 5.41221 5.45750 5.60486 5.80862 5.86777 5.90820 9.77906 9.81171 9.83917 23.55340 23.64018 23.82670 23.86620 23.88766 23.93451 23.94448 23.94886 23.96034 23.96829 23.97892 24.06922 24.07572 24.08722 24.18313 25.91293 25.92332 25.99395 26.09687 26.12510 26.23346 26.68487 26.82250 26.85472 35.56480 35.67767 49.93446 49.95142 49.97107 50.04839 215.77392 215.81125 215.84238 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.162488 0.351455 0.309428 0.019911 -0.057626 0.005343 -0.335268 0.447485 0.180243 0.486909 -0.724829 -0.688903 0.083512 0.332962 -0.356165 -0.269800 -0.612347 -0.232329 0.135249 -0.750715 -0.262372 0.272991 -0.778088 -0.209637 0.208283 0.230851 0.166483 0.177020 0.172768 0.173763 0.225852 0.187829 0.183127 0.195482 0.188019 0.189195 0.191434 -0.00000 1.31744371e+00 -1.13623410e+00 9.02178102e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3486 -2.8880 0.2293 4.4279 -135.5045 -152.1096 -157.1724 -8.4345 -12.0827 -11.2367 12.7577 -3.8474 -8.9103 -8.4345 -12.0827 -11.2367 113.7855 -69.7413 -2.0760 5.8540 13.4047 25.8485 -3.5879 -13.1208 10.2178 -17.8173 -6337.2885 -2585.3120 -1543.1486 94.7332 -6.1477 -55.8910 30.9808 -83.7653 -67.9897 -1537.0242 -1346.7149 -670.2014 -82.3079 -26.2161 19.6897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2370.7631022 4.542E-9 9.603E-6 10.727685,-5.7374371,-4.9902479,6.921974,-0.8631142,11.2125216 C01 [X(C15H13Cl3N2O4)] -1.6975095 0.0153712 0.3912163 -0.000001646 0.000000223 0.000002002 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0.000000592 -0.000002334 0.000000941 0.000002652 -0.000000047 0.000000264 0.000001537 -0.000001397 -0.000001729 -0.000003884 0.000002556 0.000000522 -0.000001769 0.000001983 0.000001078 -0.000001532 0.000003783 0.000000824 0.000000053 0.000004667 -0.000002726 -0.000004070 -0.000000133 -0.000000551 0.000001007 -0.000000353 -0.000000863 -0.000002761 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6213,-2.4401,.1406;3.514,2.9103,.0572;.776,3.208,-1.6727;.2347,-1.681,-1.4182;-2.2337,.9799,-.1001;-.3734,1.4835,1.591;-.1569,-.6941,2.2076;-1.6707,-.077,.6271;.645,.6007,-1.499;-2.0576,-2.0536,-.7618;-2.2673,-1.3633,.4422;-1.1574,-1.499,-1.8322;-2.6867,-3.2872,-.935;-3.0743,-1.8929,1.4456;-3.495,-3.8258,.0668;-3.6845,-3.1325,1.2605;.9914,-.6165,-1.1104;-.6905,.1844,1.5397;2.1706,-.8319,-.3704;2.9539,.2526,-.0299;-3.3961,1.5176,.5737;2.5519,1.532,-.4164;1.376,1.6436,-1.1523;.6677,1.8433,2.5319;-1.2641,-2.0605,-2.7583;-1.3452,-.4461,-2.0241;-2.5336,-3.8318,-1.8601;-3.2158,-1.3316,2.3612;-3.9719,-4.7871,-.0853;-4.3106,-3.5473,2.0416;3.857,.1169,.5499;-4.1752,.7569,.6618;-3.1188,1.9027,1.5575;-3.7375,2.3296,-.0682;1.5647,1.2518,2.3556;.3134,1.6949,3.5528;.8631,2.8965,2.3466; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization triclopyricarb CONF26 water EM64L-G16RevC.01 105 C1[X(C15H13Cl3N2O4)] 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 0 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6213,-2.4401,.1406;3.514,2.9103,.0572;.776,3.208,-1.6727;.2347,-1.681,-1.4182;-2.2337,.9799,-.1001;-.3734,1.4835,1.591;-.1569,-.6941,2.2076;-1.6707,-.077,.6271;.6451,.6007,-1.499;-2.0576,-2.0537,-.7618;-2.2673,-1.3633,.4421;-1.1574,-1.499,-1.8322;-2.6867,-3.2872,-.935;-3.0743,-1.8929,1.4456;-3.495,-3.8258,.0668;-3.6845,-3.1325,1.2605;.9914,-.6165,-1.1104;-.6905,.1844,1.5397;2.1706,-.8319,-.3704;2.9539,.2526,-.0299;-3.3961,1.5176,.5737;2.5519,1.532,-.4164;1.376,1.6436,-1.1523;.6677,1.8433,2.5319;-1.2641,-2.0605,-2.7583;-1.3452,-.4461,-2.0241;-2.5336,-3.8318,-1.8601;-3.2158,-1.3316,2.3612;-3.9719,-4.7871,-.0853;-4.3106,-3.5473,2.0416;3.857,.1169,.5499;-4.1752,.7569,.6618;-3.1188,1.9027,1.5575;-3.7375,2.3296,-.0682;1.5647,1.2518,2.3556;.3134,1.6949,3.5528;.8631,2.8965,2.3466; Optimization triclopyricarb CONF26 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/triclopyricarb/water/CONF26/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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 19 20 20 21 21 21 22 24 24 24 19 22 23 12 17 8 21 18 24 18 11 18 17 23 11 12 13 14 25 26 15 27 16 28 16 29 30 19 20 22 31 32 33 34 23 35 36 37 1.7466 1.7464 1.7544 1.4637 1.3419 1.401 1.4471 1.3382 1.4487 1.2258 1.43 1.3645 1.3238 1.3199 1.4036 1.5046 1.3955 1.3923 1.0882 1.0866 1.3954 1.0844 1.394 1.0833 1.3934 1.0838 1.0836 1.4087 1.3805 1.3956 1.0818 1.0925 1.0923 1.0898 1.3917 1.0889 1.0907 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 8 18 5 5 11 17 11 11 12 8 8 10 4 4 4 10 10 25 10 10 15 11 11 16 13 13 16 14 14 15 4 4 9 6 6 7 1 1 17 19 19 22 5 5 5 32 32 33 2 2 20 3 3 9 6 6 6 35 35 36 4 5 6 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 21 24 11 18 18 23 12 13 13 10 14 14 10 25 26 25 26 26 15 27 27 16 28 28 16 29 29 15 30 30 9 19 19 7 8 8 17 20 20 22 31 31 32 33 34 33 34 34 20 23 23 9 22 22 35 36 37 36 37 37 120.1724 111.1921 115.8662 116.3476 119.4267 123.9527 120.2992 121.2201 118.2877 120.4808 119.4093 119.3929 121.176 108.7803 105.6521 109.5562 110.8935 112.298 109.4371 120.8813 119.087 120.0297 119.7547 119.1955 121.0497 120.1167 119.7702 120.1127 119.7784 119.8431 120.376 120.9654 118.1123 120.9207 124.8688 112.4483 122.6683 120.6965 120.3214 118.9691 119.2388 120.4856 120.2598 110.5869 110.2699 104.7334 110.7223 110.0503 110.3251 119.3223 123.0633 117.6065 115.9307 121.1552 122.9139 110.6072 109.919 105.0116 110.1988 110.5234 110.4726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 12 12 21 21 8 8 8 24 24 18 18 18 5 5 18 18 5 5 11 11 23 23 17 17 12 12 13 13 11 11 11 13 13 13 11 11 12 12 8 8 10 10 10 10 27 27 11 11 28 28 13 13 29 29 4 4 9 9 1 1 17 17 19 19 31 31 2 2 20 20 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 12 12 12 17 17 8 8 21 21 21 18 18 24 24 24 11 11 11 11 18 18 18 18 17 17 23 23 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 25 26 9 19 11 18 32 33 34 7 8 35 36 37 10 14 10 14 6 7 6 7 4 19 3 22 8 14 8 14 4 25 26 4 25 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 1 20 1 20 22 31 22 31 2 23 2 23 3 9 3 9 -111.8662 129.0251 11.2327 -18.0562 162.4121 83.0503 -91.1858 -62.1558 60.6402 179.3247 -0.9924 -179.6298 54.2661 -67.6456 173.5164 72.706 -105.6182 -113.3473 68.3285 -1.3083 -179.9803 -175.0797 6.2483 177.8096 -2.6718 -177.5471 2.2856 3.307 -178.3995 -177.9155 0.3779 75.2369 -168.9887 -46.2012 -103.5139 12.2605 135.048 -0.499 -179.9873 178.2879 -1.2005 178.5304 -1.5718 0.2367 -179.8655 0.007 -179.7662 179.4906 -0.2827 -0.7363 179.8258 179.3678 -0.0701 0.6182 -179.947 -179.6093 -0.1745 -0.5242 -179.2137 179.9438 1.2543 -178.1267 0.4317 0.5679 179.1263 178.0433 -0.9607 -0.5184 -179.5224 0.4218 -179.4024 179.3856 -0.4385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00326 0.00367 0.00451 0.00583 0.00805 0.01032 0.01278 0.01669 0.01752 0.01773 0.01817 0.01892 0.02047 0.02136 0.02219 0.02338 0.02507 0.02547 0.02662 0.02785 0.02864 0.02958 0.03257 0.03816 0.04460 0.05361 0.06204 0.07552 0.08186 0.08296 0.08312 0.08350 0.08828 0.09706 0.10793 0.11433 0.11532 0.11681 0.12152 0.12374 0.12530 0.12700 0.14615 0.15189 0.16256 0.17151 0.18059 0.18300 0.18611 0.18750 0.18889 0.18914 0.19074 0.19194 0.19488 0.19940 0.20604 0.21071 0.21518 0.22102 0.23190 0.23774 0.24427 0.25113 0.25661 0.26370 0.26809 0.27780 0.28818 0.29811 0.30016 0.31200 0.33248 0.33463 0.33936 0.34151 0.34300 0.34542 0.34753 0.34967 0.35330 0.35623 0.35717 0.35867 0.35904 0.35971 0.36102 0.36385 0.36877 0.41182 0.41654 0.42561 0.43363 0.44913 0.46054 0.46331 0.46783 0.47729 0.48592 0.50404 0.50604 0.53447 0.58162 0.76359 2.06917 Angle between quadratic step and forces= 81.82 degrees. 1 2 0.00077031 0.00000050 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.30054 3.30014 3.31534 2.76608 2.53581 2.64744 2.73470 2.52892 2.73756 2.31648 2.70223 2.57857 2.50154 2.49434 2.65236 2.84326 2.63704 2.63112 2.05648 2.05346 2.63688 2.04923 2.63434 2.04711 2.63311 2.04817 2.04767 2.66207 2.60872 2.63725 2.04426 2.06444 2.06407 2.05950 2.62984 2.05764 2.06118 2.05444 2.09740 1.94067 2.02225 2.03065 2.08439 2.16338 2.09962 2.11569 2.06451 2.10279 2.08409 2.08380 2.11492 1.89857 1.84398 1.91212 1.93546 1.95997 1.91004 2.10978 2.07846 2.09491 2.09011 2.08035 2.11272 2.09643 2.09038 2.09636 2.09053 2.09166 2.10096 2.11124 2.06145 2.11046 2.17937 1.96259 2.14097 2.10655 2.10001 2.07640 2.08111 2.10287 2.09893 1.93011 1.92457 1.82794 1.93247 1.92074 1.92554 2.08257 2.14786 2.05262 2.02337 2.11456 2.14525 1.93046 1.91845 1.83280 1.92333 1.92900 1.92811 -1.95243 2.25191 0.19605 -0.31514 2.83463 1.44950 -1.59149 -1.08482 1.05837 3.12981 -0.01732 -3.13513 0.94712 -1.18064 3.02843 1.26896 -1.84339 -1.97828 1.19256 -0.02283 -3.14125 -3.05572 0.10905 3.10336 -0.04663 -3.09878 0.03989 0.05772 -3.11366 -3.10521 0.00660 1.31313 -2.94941 -0.80636 -1.80666 0.21399 2.35703 -0.00871 -3.14137 3.11171 -0.02095 3.11594 -0.02743 0.00413 -3.13924 0.00012 -3.13751 3.13270 -0.00493 -0.01285 3.13855 3.13056 -0.00122 0.01079 -3.14067 -3.13477 -0.00305 -0.00915 -3.12787 3.14061 0.02189 -3.10890 0.00753 0.00991 3.12634 3.10744 -0.01677 -0.00905 -3.13326 0.00736 -3.13116 3.13087 -0.00765 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00006 0.00001 0.00005 -0.00005 0.00004 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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3.30017 3.31533 2.76591 2.53590 2.64750 2.73475 2.52899 2.73757 2.31644 2.70222 2.57856 2.50153 2.49432 2.65235 2.84332 2.63706 2.63115 2.05649 2.05347 2.63686 2.04923 2.63431 2.04711 2.63314 2.04817 2.04767 2.66201 2.60876 2.63724 2.04425 2.06443 2.06406 2.05950 2.62983 2.05765 2.06119 2.05443 2.09729 1.94069 2.02221 2.03057 2.08438 2.16338 2.09961 2.11571 2.06450 2.10277 2.08403 2.08384 2.11493 1.89867 1.84400 1.91217 1.93537 1.95997 1.90996 2.10978 2.07846 2.09492 2.09010 2.08035 2.11273 2.09644 2.09040 2.09635 2.09053 2.09167 2.10094 2.11115 2.06150 2.11050 2.17936 1.96257 2.14099 2.10657 2.10000 2.07639 2.08109 2.10287 2.09895 1.93009 1.92457 1.82791 1.93250 1.92077 1.92553 2.08257 2.14783 2.05265 2.02339 2.11456 2.14523 1.93046 1.91844 1.83278 1.92332 1.92903 1.92812 -1.95162 2.25276 0.19695 -0.31620 2.83359 1.44921 -1.59079 -1.08512 1.05810 3.12950 -0.01769 -3.13540 0.94747 -1.18027 3.02880 1.26909 -1.84330 -1.97920 1.19160 -0.02359 3.14129 -3.05538 0.10949 3.10332 -0.04670 -3.09871 0.03992 0.05771 -3.11362 -3.10521 0.00665 1.31298 -2.94953 -0.80664 -1.80682 0.21385 2.35674 -0.00875 -3.14143 3.11168 -0.02100 3.11596 -0.02742 0.00410 -3.13928 0.00013 -3.13751 3.13273 -0.00491 -0.01286 3.13853 3.13056 -0.00124 0.01081 -3.14064 -3.13475 -0.00301 -0.00914 -3.12782 3.14065 0.02196 -3.10888 0.00757 0.00989 3.12634 3.10742 -0.01679 -0.00909 -3.13330 0.00734 -3.13114 3.13085 -0.00763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.002902 0.000770 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.674948e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1019 654 100 100 2711.7227754995 37 37 37 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 -0.0514261794 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.425035 0.000000 6.212390 3.252297 0.000000 2.949859 5.831867 4.925447 0.000000 5.943490 6.065211 4.061519 3.861431 0.000000 5.144594 4.415828 3.866091 4.409011 2.564044 0.000000 3.878053 5.575965 5.581513 3.777989 3.527121 2.273600 0.000000 4.923590 6.010720 4.697444 3.222759 1.400964 2.246640 2.273827 0.000000 3.979924 3.998351 2.616379 2.319687 3.223020 3.371151 4.007237 3.215834 0.000000 4.780759 7.506947 6.045168 2.413376 3.109858 4.569922 3.778625 2.446607 3.859176 0.000000 5.014807 7.199619 5.884795 3.133926 2.405346 3.607115 2.831611 1.429958 4.013308 1.403568 0.000000 4.365333 6.695846 5.091145 1.463746 3.209954 4.607524 4.238969 2.886827 2.787252 1.504589 2.534361 0.000000 5.481695 8.822788 7.397413 3.368647 4.371507 5.872987 4.795756 3.711833 5.151110 1.395463 2.402854 2.518164 0.000000 5.868731 8.270626 7.111066 4.381234 3.368741 4.326244 3.244799 2.436738 5.359243 2.435544 1.392330 3.817516 2.785908 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6.261664 4.239709 2.094796 2.554338 4.211520 4.402313 2.696426 2.309210 2.164544 2.788166 1.086642 3.325303 4.137818 4.518443 4.845423 2.514687 3.677838 3.904400 4.790288 3.848453 4.656645 3.540029 5.481811 1.775413 0.000000 5.701898 9.257657 7.781155 3.533300 5.132220 6.695472 5.660320 4.585754 5.466291 2.143490 3.385959 2.708517 1.084407 3.870310 2.153494 3.398839 4.829686 5.575417 5.774734 7.081245 5.939974 7.530968 6.765037 7.857755 2.357039 3.591929 0.000000 6.342830 8.282010 7.267378 5.129495 3.516456 4.074006 3.128363 2.639862 5.791434 3.408219 2.140924 4.674398 3.869010 1.083286 3.400520 2.162090 5.501292 3.057845 6.060091 6.803844 3.368376 7.012930 6.502455 5.019007 5.527238 4.849152 4.953403 0.000000 7.002117 10.738226 9.433175 5.396306 6.023314 7.421664 6.046825 5.290461 7.234865 3.405018 3.860923 4.667411 2.150267 3.395000 1.083842 2.152111 6.563559 6.174526 7.311343 8.565587 6.365220 9.088490 8.431725 8.505196 4.681026 5.431713 2.476227 4.300938 0.000000 7.272575 10.337415 9.236004 6.009382 5.421806 6.404231 5.041922 4.584051 7.368833 3.894354 3.391661 5.398571 3.400713 2.149616 2.154678 1.083580 6.829085 5.223302 7.429464 8.455967 5.352105 8.884496 8.335759 7.354051 5.876337 5.911117 4.296799 2.492018 2.485090 0.000000 2.869343 2.857164 4.897635 4.497453 6.185762 4.565901 4.417817 5.531581 3.840368 6.435427 6.301528 5.781910 7.524158 7.272159 8.356452 8.242446 3.392032 4.654429 2.142704 1.081776 7.387113 2.153928 3.373970 4.132800 6.473883 5.831388 7.889210 7.443340 9.259876 9.075297 0.000000 7.528893 8.007825 5.997655 5.451279 2.097490 3.980598 4.543269 2.639917 5.284668 3.796021 2.860702 4.518424 4.595621 2.974491 4.671002 3.965739 5.632090 3.638876 6.622581 7.180257 1.092453 6.856846 5.907038 5.303888 5.301835 4.082877 5.487335 2.858379 5.597854 4.522028 8.058389 0.000000 7.335939 6.874574 5.225674 5.739613 2.093430 2.777455 3.992344 2.623324 5.020328 4.707181 3.554663 5.187368 5.773514 3.797453 5.931218 5.075573 5.509769 2.974801 6.258799 6.489997 1.092258 6.015846 5.254887 3.910367 6.145976 4.635728 6.701212 3.334037 6.941184 5.599736 7.270890 1.797473 0.000000 7.951595 7.275785 4.870153 5.803947 2.020935 3.845287 5.209845 3.247576 4.923755 4.745085 4.007418 4.942384 5.779565 4.534345 6.161669 5.621642 5.668191 4.058475 6.707638 7.006432 1.089843 6.349340 5.272045 5.138412 5.712078 4.153701 6.528611 4.424723 7.120594 6.270362 7.934388 1.788182 1.791017 0.000000 4.433126 3.439871 4.547071 4.960991 4.531261 2.096315 2.602414 3.901426 4.015875 5.810793 5.018374 5.702192 7.035952 5.677816 7.524708 6.926444 3.978924 2.625069 3.484212 2.935747 5.277843 2.955826 3.534790 1.088855 6.717553 5.525562 7.772421 5.433896 8.548736 7.592696 3.130922 6.005030 4.795448 5.928766 0.000000 5.836744 4.892832 5.459797 6.009433 4.510281 2.089243 2.781764 3.954240 5.179532 6.187808 5.068385 6.431416 7.345866 5.365543 7.558715 6.673952 5.248539 2.709613 5.022464 4.678451 4.761007 4.559808 4.823917 1.090732 7.511444 6.199706 8.243105 4.799444 8.579998 7.151607 4.905503 5.420822 3.975531 5.470333 1.787579 0.000000 6.036342 3.502610 4.032286 5.960057 4.387498 2.023949 3.735333 4.268330 4.484069 6.534309 5.618941 6.392683 7.849098 6.265275 8.329512 7.629551 4.930335 3.228063 4.795077 4.124217 4.815141 3.513986 3.751722 1.087162 7.426817 5.928963 8.631569 5.874932 9.398439 8.269426 4.462881 5.727226 4.179286 5.226727 1.788171 1.789165 0.000000 C15H13Cl3N2O4 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 0 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4518,3.4551,.7539;-4.5726,-.0586,.4304;-2.8248,-1.705,-1.7632;.7467,1.6469,-1.2451;1.0335,-2.1447,-.5731;-.5629,-1.6511,1.3717;.7223,.0434,2.1756;1.3447,-1.1081,.3164;-1.037,.1746,-1.4224;2.7892,.3915,-.9683;2.609,-.4675,.127;1.6556,.7086,-1.9054;4.0454,.9696,-1.1558;3.6498,-.7344,1.0125;5.0928,.7091,-.2714;4.8945,-.1378,.8171;-.4868,1.255,-.8909;.508,-.8486,1.3626;-1.184,2.0316,.0553;-2.4478,1.6354,.4447;1.632,-3.3931,-.1517;-2.9954,.4725,-.0989;-2.2338,-.2234,-1.0329;-1.5067,-1.4333,2.4489;2.0179,1.2255,-2.7919;1.1066,-.1803,-2.2041;4.1989,1.6355,-1.9978;3.4759,-1.4042,1.8459;6.0601,1.1708,-.432;5.7047,-.3423,1.507;-2.9994,2.2056,1.1801;2.7215,-3.3132,-.1433;1.2579,-3.6784,.834;1.3164,-4.1187,-.9011;-1.8259,-.3926,2.4742;-1.0541,-1.7117,3.4014;-2.3473,-2.0845,2.2227; 0.3102446 0.1543511 0.1335389 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= 630 RedAO= T EigKep= 1.49D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 8.64D-07 NBFU= 627 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= 642 642 642 642 642 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2370.76310218603 -2370.76310219 1 2.363587724189e+03 -1.101812549031e+04 3.572089739825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323753201 LenY= 11323324831 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11419 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= 800000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.27D-14 1.00D-09 XBig12= 3.06D+02 6.23D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.27D-14 1.00D-09 XBig12= 4.84D+01 1.12D+00. 111 vectors produced by pass 2 Test12= 5.27D-14 1.00D-09 XBig12= 4.89D-01 5.54D-02. 111 vectors produced by pass 3 Test12= 5.27D-14 1.00D-09 XBig12= 2.91D-03 4.42D-03. 111 vectors produced by pass 4 Test12= 5.27D-14 1.00D-09 XBig12= 8.94D-06 2.37D-04. 105 vectors produced by pass 5 Test12= 5.27D-14 1.00D-09 XBig12= 1.79D-08 1.07D-05. 58 vectors produced by pass 6 Test12= 5.27D-14 1.00D-09 XBig12= 3.20D-11 5.09D-07. 3 vectors produced by pass 7 Test12= 5.27D-14 1.00D-09 XBig12= 5.15D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 721 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.605 59.545 332.972 -19.773 20.070 303.095 423.809 67.880 361.644 -17.403 25.460 331.546 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42587.700S 2022-05-15T05:18:05.000 -101.57323 -101.57136 -101.57016 -19.18617 -19.17846 -19.17843 -19.11662 -14.40490 -14.34492 -10.34076 -10.30198 -10.29455 -10.26232 -10.25977 -10.23605 -10.22954 -10.22191 -10.22015 -10.21418 -10.19877 -10.18773 -10.18519 -10.18462 -10.18410 -9.48776 -9.48588 -9.48506 -7.25261 -7.25068 -7.24964 -7.24249 -7.24207 -7.24070 -7.24016 -7.24006 -7.23928 -1.14053 -1.10164 -1.09533 -1.03375 -0.99471 -0.91329 -0.90204 -0.89886 -0.86595 -0.86217 -0.80257 -0.79641 -0.77058 -0.75233 -0.72813 -0.70931 -0.69281 -0.65785 -0.64423 -0.64155 -0.61375 -0.57941 -0.56040 -0.55882 -0.55271 -0.53910 -0.52081 -0.50514 -0.50407 -0.48878 -0.48311 -0.47811 -0.47245 -0.45992 -0.45613 -0.45081 -0.44770 -0.43857 -0.43753 -0.43608 -0.42499 -0.41511 -0.39613 -0.39086 -0.38751 -0.38111 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5.12859 5.14639 5.16667 5.20279 5.26159 5.38614 5.41221 5.45750 5.60486 5.80862 5.86777 5.90820 9.77906 9.81171 9.83917 23.55340 23.64018 23.82670 23.86620 23.88766 23.93451 23.94448 23.94886 23.96034 23.96829 23.97892 24.06922 24.07572 24.08722 24.18313 25.91293 25.92332 25.99395 26.09687 26.12510 26.23346 26.68487 26.82250 26.85472 35.56480 35.67767 49.93446 49.95142 49.97107 50.04839 215.77392 215.81125 215.84238 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.162488 0.351455 0.309428 0.019911 -0.057626 0.005343 -0.335268 0.447485 0.180243 0.486909 -0.724829 -0.688903 0.083512 0.332962 -0.356165 -0.269800 -0.612347 -0.232329 0.135249 -0.750715 -0.262372 0.272991 -0.778088 -0.209637 0.208283 0.230851 0.166483 0.177020 0.172768 0.173763 0.225852 0.187829 0.183127 0.195482 0.188019 0.189195 0.191434 -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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C 0.162488 0.351455 0.309428 0.019911 -0.057626 0.005343 -0.335268 0.447485 0.180243 0.486909 -0.724829 -0.249769 0.249995 0.509982 -0.183398 -0.096038 -0.612347 -0.232329 0.135249 -0.524863 0.304066 0.272991 -0.778088 0.359010 0.00000 1.31744387e+00 -1.13623421e+00 9.02174530e-02 4.11604674e+02 5.95451855e+01 3.32972036e+02 -1.97732454e+01 2.00703429e+01 3.03094504e+02 -4.0336 0.0002 0.0012 0.0026 6.0027 9.8205 24.0893 30.8447 37.9786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6895 30.8376 37.9340 60.0404 71.8194 75.4423 86.2562 98.0270 116.4428 117.1513 135.6371 156.6901 172.1349 186.3261 190.8023 201.9531 222.4655 229.4718 248.3478 261.1298 280.9672 312.8794 339.2606 354.0754 365.3003 375.3505 386.9477 416.3202 435.7893 464.8194 479.3183 497.2819 526.0282 541.6256 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Gaussian 16 15-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H13Cl3N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.5304999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/triclopyricarb/wate #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 triclopyricarb CONF26 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1019 654 100 100 2711.7227754995 37 37 37 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 -0.0514261794 PCM SMD-Coulomb. 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7.151607 4.905503 5.420822 3.975531 5.470333 1.787579 0.000000 6.036342 3.502610 4.032286 5.960057 4.387498 2.023949 3.735333 4.268330 4.484069 6.534309 5.618941 6.392683 7.849098 6.265275 8.329512 7.629551 4.930335 3.228063 4.795077 4.124217 4.815141 3.513986 3.751722 1.087162 7.426817 5.928963 8.631569 5.874932 9.398439 8.269426 4.462881 5.727226 4.179286 5.226727 1.788171 1.789165 0.000000 C15H13Cl3N2O4 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 0 378.5304999999998 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0.3102446 0.1543511 0.1335389 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= 630 RedAO= T EigKep= 1.49D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 8.64D-07 NBFU= 627 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= 642 642 642 642 642 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2370.76310218602 -2370.76310218590 0.000000000116 -2370.76310219 2 2.363587724559e+03 -1.101812549145e+04 3.572089740590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323753201 LenY= 11323324831 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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23.96034 23.96829 23.97892 24.06922 24.07572 24.08722 24.18313 25.91293 25.92332 25.99395 26.09687 26.12510 26.23346 26.68487 26.82250 26.85472 35.56480 35.67767 49.93446 49.95142 49.97107 50.04839 215.77392 215.81125 215.84238 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.162488 0.351455 0.309428 0.019911 -0.057626 0.005343 -0.335268 0.447485 0.180243 0.486909 -0.724829 -0.688903 0.083512 0.332962 -0.356165 -0.269800 -0.612347 -0.232329 0.135249 -0.750715 -0.262372 0.272991 -0.778088 -0.209637 0.208283 0.230851 0.166483 0.177020 0.172768 0.173763 0.225852 0.187829 0.183127 0.195482 0.188019 0.189195 0.191434 -0.00000 3.3486 -2.8880 0.2293 4.4279 -135.5045 -152.1096 -157.1724 -8.4345 -12.0827 -11.2367 12.7577 -3.8474 -8.9103 -8.4345 -12.0827 -11.2367 113.7855 -69.7413 -2.0760 5.8540 13.4047 25.8485 -3.5879 -13.1208 10.2178 -17.8173 -6337.2886 -2585.3120 -1543.1486 94.7332 -6.1477 -55.8909 30.9808 -83.7653 -67.9897 -1537.0242 -1346.7149 -670.2014 -82.3079 -26.2161 19.6897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-05-15T00:00:00.000 0 Wavefunction triclopyricarb CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2370.7631022 RMSD=3.342e-09 Dipole=-1.6975096,0.0153712,0.3912162 Quadrupole=10.7276842,-5.7374378,-4.9902464,6.9219726,-0.8631144,11.2125216 PG=C01 [X(C15H13Cl3N2O4)] 0 2.6212671387 -2.4401195146 0.1405630113 0 3.513951569 2.9103176608 0.0572200743 0 0.7760285769 3.2079749918 -1.6726965299 0 0.2346832467 -1.6810109657 -1.418167973 0 -2.233699198 0.9798893036 -0.1000836769 0 -0.3733738844 1.4835436875 1.5910241572 0 -0.1569243858 -0.6941359227 2.2075626824 0 -1.6706555611 -0.0769718948 0.6270511301 0 0.6450497164 0.600659171 -1.4989571329 0 -2.0576278457 -2.0536499699 -0.7617904067 0 -2.2672697276 -1.3633015858 0.4421501526 0 -1.157434066 -1.4990439642 -1.8322344516 0 -2.6867153032 -3.2871694871 -0.9349860033 0 -3.0743019305 -1.8928765868 1.4455611091 0 -3.4949768542 -3.8258432708 0.0668248774 0 -3.6844880099 -3.1325387033 1.2605303631 0 0.9914305908 -0.6164532547 -1.1103805784 0 -0.6904913773 0.1844254487 1.5396653136 0 2.1706037643 -0.8319110765 -0.3703907222 0 2.953879891 0.2526492354 -0.0299240825 0 -3.3960772935 1.5176329418 0.5736519053 0 2.5518743929 1.531963592 -0.4164100562 0 1.3760251162 1.643632002 -1.1523454281 0 0.6677157982 1.8432555177 2.5319450799 0 -1.2640806813 -2.0605158278 -2.7583288108 0 -1.3451832302 -0.4460802306 -2.0240878679 0 -2.5335546118 -3.8317626431 -1.860133407 0 -3.2157966008 -1.3315849792 2.3612242936 0 -3.9719184749 -4.7871449642 -0.0852944388 0 -4.3105715868 -3.5473206054 2.0416332414 0 3.856986986 0.1169400781 0.5499210649 0 -4.1751708382 0.7569096734 0.6617769155 0 -3.1188186934 1.9026660809 1.5574738102 0 -3.7375347709 2.3295699777 -0.0681604069 0 1.5647349956 1.2517671946 2.3555840538 0 0.31342802 1.6948607556 3.55280498 0 0.8631351947 2.8965266885 2.3465998452 Gaussian 16 15-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H13Cl3N2O4)] 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 0 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6213,-2.4401,.1406;3.514,2.9103,.0572;.776,3.208,-1.6727;.2347,-1.681,-1.4182;-2.2337,.9799,-.1001;-.3734,1.4835,1.591;-.1569,-.6941,2.2076;-1.6707,-.077,.6271;.6451,.6007,-1.499;-2.0576,-2.0537,-.7618;-2.2673,-1.3633,.4421;-1.1574,-1.499,-1.8322;-2.6867,-3.2872,-.935;-3.0743,-1.8929,1.4456;-3.495,-3.8258,.0668;-3.6845,-3.1325,1.2605;.9914,-.6165,-1.1104;-.6905,.1844,1.5397;2.1706,-.8319,-.3704;2.9539,.2526,-.0299;-3.3961,1.5176,.5737;2.5519,1.532,-.4164;1.376,1.6436,-1.1523;.6677,1.8433,2.5319;-1.2641,-2.0605,-2.7583;-1.3452,-.4461,-2.0241;-2.5336,-3.8318,-1.8601;-3.2158,-1.3316,2.3612;-3.9719,-4.7871,-.0853;-4.3106,-3.5473,2.0416;3.857,.1169,.5499;-4.1752,.7569,.6618;-3.1188,1.9027,1.5575;-3.7375,2.3296,-.0682;1.5647,1.2518,2.3556;.3134,1.6949,3.5528;.8631,2.8965,2.3466; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/triclopyricarb/wate #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 triclopyricarb CONF26 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 654 A 630 A 630 1019 654 100 100 2711.7227754995 37 37 37 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 -0.0514261794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.425035 0.000000 6.212390 3.252297 0.000000 2.949859 5.831867 4.925447 0.000000 5.943490 6.065211 4.061519 3.861431 0.000000 5.144594 4.415828 3.866091 4.409011 2.564044 0.000000 3.878053 5.575965 5.581513 3.777989 3.527121 2.273600 0.000000 4.923590 6.010720 4.697444 3.222759 1.400964 2.246640 2.273827 0.000000 3.979924 3.998351 2.616379 2.319687 3.223020 3.371151 4.007237 3.215834 0.000000 4.780759 7.506947 6.045168 2.413376 3.109858 4.569922 3.778625 2.446607 3.859176 0.000000 5.014807 7.199619 5.884795 3.133926 2.405346 3.607115 2.831611 1.429958 4.013308 1.403568 0.000000 4.365333 6.695846 5.091145 1.463746 3.209954 4.607524 4.238969 2.886827 2.787252 1.504589 2.534361 0.000000 5.481695 8.822788 7.397413 3.368647 4.371507 5.872987 4.795756 3.711833 5.151110 1.395463 2.402854 2.518164 0.000000 5.868731 8.270626 7.111066 4.381234 3.368741 4.326244 3.244799 2.436738 5.359243 2.435544 1.392330 3.817516 2.785908 0.000000 6.271691 9.721164 8.410828 4.551469 4.971292 6.344854 5.053013 4.206666 6.259826 2.427601 2.777093 3.805854 1.395379 2.411274 0.000000 6.441764 9.475315 8.288676 4.964097 4.568164 5.690423 4.391627 3.713934 6.347947 2.810775 2.410073 4.315032 2.416558 1.394032 1.393384 0.000000 2.747178 4.490492 3.871543 1.341895 3.737709 3.683784 3.511908 3.224347 1.323758 3.388777 3.686090 2.432624 4.548873 4.969132 5.640377 5.815163 0.000000 4.451232 5.225464 4.648849 3.617261 2.388102 1.338249 1.225827 1.364520 3.345168 3.489232 2.467028 3.797606 4.707524 3.163320 5.110445 4.477073 3.239292 0.000000 1.746570 3.998964 4.467832 2.359363 4.770070 3.959836 3.475948 4.039814 2.377653 4.418572 4.542832 3.695658 5.471801 5.650873 6.422896 6.498838 1.408707 3.587077 0.000000 2.718584 2.717439 4.021901 3.613903 5.238776 3.900409 3.947132 4.682584 2.758599 5.565057 5.485850 4.818678 6.720548 6.566530 7.630938 7.562585 2.402901 3.968590 1.380475 0.000000 7.215248 7.067869 5.030885 5.232694 1.447139 3.189505 4.248964 2.350042 4.633277 4.040905 3.096980 4.460959 5.085795 3.534875 5.368370 4.709467 5.161445 3.167147 6.115514 6.502803 0.000000 4.011543 1.746361 2.746070 4.086086 4.827687 3.548128 4.379308 4.637590 2.382271 5.850079 5.687164 4.995051 7.136931 6.844730 8.093455 7.966299 2.744499 4.019331 2.394867 1.395573 6.029806 0.000000 4.460859 2.763742 1.754403 3.525135 3.818104 3.257622 4.370821 3.925429 1.319946 5.060869 4.985746 4.093541 6.392645 6.249914 7.424836 7.364955 2.292959 3.694143 2.714981 2.384175 5.076210 1.391651 0.000000 5.280376 3.919687 4.421900 5.311437 4.011382 1.448652 2.687678 3.575455 4.218143 5.784640 4.823214 5.792081 7.042235 5.398297 7.452752 6.731768 4.406982 2.362427 4.223593 3.784144 4.522760 3.512799 3.757066 0.000000 4.862469 7.447556 5.753055 2.046057 4.153371 5.680721 5.268099 3.944686 3.508938 2.148472 3.425721 1.088244 2.617852 4.580141 4.009336 4.812363 3.144580 4.882778 4.359905 5.530472 5.333915 5.740384 4.823904 6.852610 0.000000 4.939092 6.261664 4.239709 2.094796 2.554338 4.211520 4.402313 2.696426 2.309210 2.164544 2.788166 1.086642 3.325303 4.137818 4.518443 4.845423 2.514687 3.677838 3.904400 4.790288 3.848453 4.656645 3.540029 5.481811 1.775413 0.000000 5.701898 9.257657 7.781155 3.533300 5.132220 6.695472 5.660320 4.585754 5.466291 2.143490 3.385959 2.708517 1.084407 3.870310 2.153494 3.398839 4.829686 5.575417 5.774734 7.081245 5.939974 7.530968 6.765037 7.857755 2.357039 3.591929 0.000000 6.342830 8.282010 7.267378 5.129495 3.516456 4.074006 3.128363 2.639862 5.791434 3.408219 2.140924 4.674398 3.869010 1.083286 3.400520 2.162090 5.501292 3.057845 6.060091 6.803844 3.368376 7.012930 6.502455 5.019007 5.527238 4.849152 4.953403 0.000000 7.002117 10.738226 9.433175 5.396306 6.023314 7.421664 6.046825 5.290461 7.234865 3.405018 3.860923 4.667411 2.150267 3.395000 1.083842 2.152111 6.563559 6.174526 7.311343 8.565587 6.365220 9.088490 8.431725 8.505196 4.681026 5.431713 2.476227 4.300938 0.000000 7.272575 10.337415 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1.092258 6.015846 5.254887 3.910367 6.145976 4.635728 6.701212 3.334037 6.941184 5.599736 7.270890 1.797473 0.000000 7.951595 7.275785 4.870153 5.803947 2.020935 3.845287 5.209845 3.247576 4.923755 4.745085 4.007418 4.942384 5.779565 4.534345 6.161669 5.621642 5.668191 4.058475 6.707638 7.006432 1.089843 6.349340 5.272045 5.138412 5.712078 4.153701 6.528611 4.424723 7.120594 6.270362 7.934388 1.788182 1.791017 0.000000 4.433126 3.439871 4.547071 4.960991 4.531261 2.096315 2.602414 3.901426 4.015875 5.810793 5.018374 5.702192 7.035952 5.677816 7.524708 6.926444 3.978924 2.625069 3.484212 2.935747 5.277843 2.955826 3.534790 1.088855 6.717553 5.525562 7.772421 5.433896 8.548736 7.592696 3.130922 6.005030 4.795448 5.928766 0.000000 5.836744 4.892832 5.459797 6.009433 4.510281 2.089243 2.781764 3.954240 5.179532 6.187808 5.068385 6.431416 7.345866 5.365543 7.558715 6.673952 5.248539 2.709613 5.022464 4.678451 4.761007 4.559808 4.823917 1.090732 7.511444 6.199706 8.243105 4.799444 8.579998 7.151607 4.905503 5.420822 3.975531 5.470333 1.787579 0.000000 6.036342 3.502610 4.032286 5.960057 4.387498 2.023949 3.735333 4.268330 4.484069 6.534309 5.618941 6.392683 7.849098 6.265275 8.329512 7.629551 4.930335 3.228063 4.795077 4.124217 4.815141 3.513986 3.751722 1.087162 7.426817 5.928963 8.631569 5.874932 9.398439 8.269426 4.462881 5.727226 4.179286 5.226727 1.788171 1.789165 0.000000 C15H13Cl3N2O4 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 0 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4518,3.4551,.7539;-4.5726,-.0586,.4304;-2.8248,-1.705,-1.7632;.7467,1.6469,-1.2451;1.0335,-2.1447,-.5731;-.5629,-1.6511,1.3717;.7223,.0434,2.1756;1.3447,-1.1081,.3164;-1.037,.1746,-1.4224;2.7892,.3915,-.9683;2.609,-.4675,.127;1.6556,.7086,-1.9054;4.0454,.9696,-1.1558;3.6498,-.7344,1.0125;5.0928,.7091,-.2714;4.8945,-.1378,.8171;-.4868,1.255,-.8909;.508,-.8486,1.3626;-1.184,2.0316,.0553;-2.4478,1.6354,.4447;1.632,-3.3931,-.1517;-2.9954,.4725,-.0989;-2.2338,-.2234,-1.0329;-1.5067,-1.4333,2.4489;2.0179,1.2255,-2.7919;1.1066,-.1803,-2.2041;4.1989,1.6355,-1.9978;3.4759,-1.4042,1.8459;6.0601,1.1708,-.432;5.7047,-.3423,1.507;-2.9994,2.2056,1.1801;2.7215,-3.3132,-.1433;1.2579,-3.6784,.834;1.3164,-4.1187,-.9011;-1.8259,-.3926,2.4742;-1.0541,-1.7117,3.4014;-2.3473,-2.0845,2.2227; 0.3102446 0.1543511 0.1335389 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= 630 RedAO= T EigKep= 1.49D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 8.64D-07 NBFU= 627 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= 642 642 642 642 642 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2370.76310218601 -2370.76310219 1 2.363587724661e+03 -1.101812548871e+04 3.572089737746e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323753201 LenY= 11323324831 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 4.4122 281.01 0.1237 0.000 96 103 0.10746 100 101 0.68491 -2370.60095829 2 Singlet-A 4.7818 259.28 0.0311 0.000 97 101 -0.10038 99 101 0.67669 99 102 0.12594 3 Singlet-A 4.9266 251.66 0.0424 0.000 100 102 0.66128 100 103 0.18063 4 Singlet-A 5.0306 246.46 0.0026 0.000 98 101 -0.25771 98 102 -0.21222 98 103 -0.15736 99 101 -0.14510 99 102 0.46371 99 104 0.19173 100 103 0.16884 100 104 -0.16316 5 Singlet-A 5.1301 241.68 0.0248 0.000 97 102 -0.18806 98 101 0.47354 99 102 0.35940 99 103 0.20602 99 104 -0.10494 6 Singlet-A 5.1783 239.43 0.0537 0.000 94 101 0.12138 97 101 0.11125 97 102 0.13358 98 101 0.34051 98 102 -0.18142 99 103 -0.18400 99 104 0.12621 100 103 0.19940 100 104 -0.20458 100 105 0.37111 7 Singlet-A 5.1972 238.56 0.0737 0.000 98 101 -0.20968 99 103 0.13623 100 102 0.12287 100 103 -0.25638 100 105 0.54899 8 Singlet-A 5.2731 235.13 0.1559 0.000 96 101 -0.15319 98 102 0.28028 98 103 0.11178 99 104 -0.18309 100 103 0.53453 100 105 0.13378 9 Singlet-A 5.4137 229.02 0.0096 0.000 99 102 -0.20376 99 103 0.54913 100 104 -0.34174 10 Singlet-A 5.4645 226.89 0.0084 0.000 97 101 0.66079 98 102 0.10140 100 104 0.11049 PT17299.900S 2022-05-15T05:55:35.000 -101.57323 -101.57136 -101.57016 -19.18617 -19.17846 -19.17843 -19.11662 -14.40490 -14.34492 -10.34076 -10.30198 -10.29455 -10.26232 -10.25977 -10.23605 -10.22954 -10.22191 -10.22015 -10.21418 -10.19877 -10.18773 -10.18519 -10.18462 -10.18410 -9.48776 -9.48588 -9.48506 -7.25261 -7.25068 -7.24964 -7.24249 -7.24207 -7.24070 -7.24016 -7.24006 -7.23929 -1.14053 -1.10164 -1.09533 -1.03375 -0.99471 -0.91329 -0.90204 -0.89886 -0.86595 -0.86217 -0.80257 -0.79641 -0.77058 -0.75233 -0.72813 -0.70931 -0.69281 -0.65785 -0.64423 -0.64155 -0.61375 -0.57941 -0.56040 -0.55882 -0.55271 -0.53910 -0.52081 -0.50514 -0.50407 -0.48878 -0.48311 -0.47811 -0.47245 -0.45992 -0.45613 -0.45081 -0.44770 -0.43857 -0.43753 -0.43608 -0.42499 -0.41511 -0.39613 -0.39086 -0.38751 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1.04091 1.04327 1.04927 1.05979 1.06464 1.06884 1.07606 1.09035 1.09725 1.10210 1.12197 1.12470 1.13116 1.13608 1.14737 1.15144 1.15618 1.16713 1.17256 1.18794 1.19718 1.20536 1.21312 1.22907 1.24022 1.24810 1.26331 1.26814 1.28272 1.29510 1.30708 1.30941 1.31584 1.32768 1.33640 1.35119 1.35839 1.36657 1.38236 1.38386 1.40929 1.42539 1.43602 1.44042 1.45333 1.47237 1.48660 1.49279 1.49744 1.50458 1.51164 1.52658 1.53580 1.54180 1.54796 1.55578 1.56855 1.57010 1.58080 1.58540 1.59135 1.60103 1.60263 1.61556 1.62077 1.63133 1.64202 1.65718 1.66431 1.67459 1.67716 1.68259 1.70553 1.71345 1.72574 1.73809 1.74747 1.74928 1.75584 1.76500 1.77291 1.78272 1.78737 1.79943 1.80102 1.81689 1.82016 1.82843 1.84232 1.85483 1.86834 1.88246 1.88683 1.89248 1.90267 1.91669 1.92066 1.92746 1.92910 1.94107 1.95267 1.95959 1.98609 1.99359 2.01606 2.02371 2.03089 2.03829 2.04562 2.05400 2.06502 2.08323 2.08516 2.09245 2.10291 2.11745 2.14020 2.16371 2.17469 2.18902 2.21292 2.21895 2.23173 2.24686 2.25603 2.27825 2.28434 2.29477 2.29778 2.30613 2.32602 2.33484 2.34899 2.36832 2.38529 2.39695 2.40227 2.42043 2.44021 2.44901 2.45766 2.45949 2.48382 2.51737 2.53254 2.53700 2.54590 2.54735 2.55369 2.55636 2.56488 2.57063 2.59047 2.59522 2.60962 2.61795 2.64140 2.65919 2.66088 2.67272 2.69112 2.70345 2.70576 2.71753 2.72034 2.74180 2.74413 2.75576 2.76750 2.77810 2.78540 2.79459 2.80722 2.81313 2.81789 2.82290 2.83351 2.84804 2.85889 2.86305 2.87386 2.88318 2.89366 2.90694 2.91679 2.92413 2.94020 2.94358 2.96633 2.97374 3.02161 3.04338 3.05196 3.06122 3.07473 3.08006 3.09446 3.11421 3.12028 3.15296 3.16421 3.18040 3.18237 3.19606 3.21662 3.21945 3.24284 3.25813 3.25908 3.30165 3.33530 3.35644 3.37163 3.38229 3.41011 3.43498 3.46888 3.50250 3.53157 3.54561 3.57327 3.59204 3.63785 3.67129 3.71657 3.79642 3.80339 3.81274 3.82298 3.83659 3.87115 3.92328 3.95744 3.98913 4.01473 4.03579 4.05097 4.05607 4.07271 4.08966 4.11582 4.15972 4.18508 4.20456 4.33697 4.37051 4.46632 4.57902 4.85006 4.95776 5.11091 5.12859 5.14639 5.16667 5.20279 5.26159 5.38614 5.41221 5.45750 5.60486 5.80862 5.86777 5.90820 9.77906 9.81171 9.83917 23.55340 23.64018 23.82670 23.86620 23.88766 23.93451 23.94448 23.94886 23.96034 23.96829 23.97892 24.06922 24.07572 24.08722 24.18313 25.91293 25.92332 25.99395 26.09687 26.12510 26.23346 26.68487 26.82250 26.85472 35.56480 35.67767 49.93446 49.95142 49.97107 50.04839 215.77392 215.81125 215.84238 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.162488 0.351455 0.309428 0.019911 -0.057626 0.005343 -0.335268 0.447484 0.180242 0.486909 -0.724829 -0.688903 0.083512 0.332962 -0.356165 -0.269800 -0.612347 -0.232329 0.135249 -0.750715 -0.262372 0.272991 -0.778088 -0.209637 0.208283 0.230851 0.166483 0.177020 0.172768 0.173763 0.225852 0.187829 0.183127 0.195482 0.188019 0.189195 0.191434 -0.00000 3.3486 -2.8880 0.2293 4.4279 -135.5045 -152.1096 -157.1724 -8.4345 -12.0827 -11.2367 12.7577 -3.8474 -8.9103 -8.4345 -12.0827 -11.2367 113.7856 -69.7413 -2.0760 5.8540 13.4047 25.8485 -3.5879 -13.1208 10.2178 -17.8173 -6337.2885 -2585.3119 -1543.1486 94.7332 -6.1477 -55.8910 30.9808 -83.7653 -67.9897 -1537.0242 -1346.7149 -670.2014 -82.3079 -26.2161 19.6897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-05-15T00:00:00.000 0 Electronic spectrum triclopyricarb CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2370.7631022 RMSD=5.206e-09 PG=C01 [X(C15H13Cl3N2O4)] 0 2.6212671387 -2.4401195146 0.1405630113 0 3.513951569 2.9103176608 0.0572200743 0 0.7760285769 3.2079749918 -1.6726965299 0 0.2346832467 -1.6810109657 -1.418167973 0 -2.233699198 0.9798893036 -0.1000836769 0 -0.3733738844 1.4835436875 1.5910241572 0 -0.1569243858 -0.6941359227 2.2075626824 0 -1.6706555611 -0.0769718948 0.6270511301 0 0.6450497164 0.600659171 -1.4989571329 0 -2.0576278457 -2.0536499699 -0.7617904067 0 -2.2672697276 -1.3633015858 0.4421501526 0 -1.157434066 -1.4990439642 -1.8322344516 0 -2.6867153032 -3.2871694871 -0.9349860033 0 -3.0743019305 -1.8928765868 1.4455611091 0 -3.4949768542 -3.8258432708 0.0668248774 0 -3.6844880099 -3.1325387033 1.2605303631 0 0.9914305908 -0.6164532547 -1.1103805784 0 -0.6904913773 0.1844254487 1.5396653136 0 2.1706037643 -0.8319110765 -0.3703907222 0 2.953879891 0.2526492354 -0.0299240825 0 -3.3960772935 1.5176329418 0.5736519053 0 2.5518743929 1.531963592 -0.4164100562 0 1.3760251162 1.643632002 -1.1523454281 0 0.6677157982 1.8432555177 2.5319450799 0 -1.2640806813 -2.0605158278 -2.7583288108 0 -1.3451832302 -0.4460802306 -2.0240878679 0 -2.5335546118 -3.8317626431 -1.860133407 0 -3.2157966008 -1.3315849792 2.3612242936 0 -3.9719184749 -4.7871449642 -0.0852944388 0 -4.3105715868 -3.5473206054 2.0416332414 0 3.856986986 0.1169400781 0.5499210649 0 -4.1751708382 0.7569096734 0.6617769155 0 -3.1188186934 1.9026660809 1.5574738102 0 -3.7375347709 2.3295699777 -0.0681604069 0 1.5647349956 1.2517671946 2.3555840538 0 0.31342802 1.6948607556 3.55280498 0 0.8631351947 2.8965266885 2.3465998452 Gaussian 16 15-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H13Cl3N2O4)] 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 0 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6213,-2.4401,.1406;3.514,2.9103,.0572;.776,3.208,-1.6727;.2347,-1.681,-1.4182;-2.2337,.9799,-.1001;-.3734,1.4835,1.591;-.1569,-.6941,2.2076;-1.6707,-.077,.6271;.6451,.6007,-1.499;-2.0576,-2.0537,-.7618;-2.2673,-1.3633,.4421;-1.1574,-1.499,-1.8322;-2.6867,-3.2872,-.935;-3.0743,-1.8929,1.4456;-3.495,-3.8258,.0668;-3.6845,-3.1325,1.2605;.9914,-.6165,-1.1104;-.6905,.1844,1.5397;2.1706,-.8319,-.3704;2.9539,.2526,-.0299;-3.3961,1.5176,.5737;2.5519,1.532,-.4164;1.376,1.6436,-1.1523;.6677,1.8433,2.5319;-1.2641,-2.0605,-2.7583;-1.3452,-.4461,-2.0241;-2.5336,-3.8318,-1.8601;-3.2158,-1.3316,2.3612;-3.9719,-4.7871,-.0853;-4.3106,-3.5473,2.0416;3.857,.1169,.5499;-4.1752,.7569,.6618;-3.1188,1.9027,1.5575;-3.7375,2.3296,-.0682;1.5647,1.2518,2.3556;.3134,1.6949,3.5528;.8631,2.8965,2.3466; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/triclopyricarb/wate #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 triclopyricarb CONF26 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1221 A 1077 A 1077 1586 1221 100 100 2711.7227754995 37 37 37 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 -0.0514261794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.425035 0.000000 6.212390 3.252297 0.000000 2.949859 5.831867 4.925447 0.000000 5.943490 6.065211 4.061519 3.861431 0.000000 5.144594 4.415828 3.866091 4.409011 2.564044 0.000000 3.878053 5.575965 5.581513 3.777989 3.527121 2.273600 0.000000 4.923590 6.010720 4.697444 3.222759 1.400964 2.246640 2.273827 0.000000 3.979924 3.998351 2.616379 2.319687 3.223020 3.371151 4.007237 3.215834 0.000000 4.780759 7.506947 6.045168 2.413376 3.109858 4.569922 3.778625 2.446607 3.859176 0.000000 5.014807 7.199619 5.884795 3.133926 2.405346 3.607115 2.831611 1.429958 4.013308 1.403568 0.000000 4.365333 6.695846 5.091145 1.463746 3.209954 4.607524 4.238969 2.886827 2.787252 1.504589 2.534361 0.000000 5.481695 8.822788 7.397413 3.368647 4.371507 5.872987 4.795756 3.711833 5.151110 1.395463 2.402854 2.518164 0.000000 5.868731 8.270626 7.111066 4.381234 3.368741 4.326244 3.244799 2.436738 5.359243 2.435544 1.392330 3.817516 2.785908 0.000000 6.271691 9.721164 8.410828 4.551469 4.971292 6.344854 5.053013 4.206666 6.259826 2.427601 2.777093 3.805854 1.395379 2.411274 0.000000 6.441764 9.475315 8.288676 4.964097 4.568164 5.690423 4.391627 3.713934 6.347947 2.810775 2.410073 4.315032 2.416558 1.394032 1.393384 0.000000 2.747178 4.490492 3.871543 1.341895 3.737709 3.683784 3.511908 3.224347 1.323758 3.388777 3.686090 2.432624 4.548873 4.969132 5.640377 5.815163 0.000000 4.451232 5.225464 4.648849 3.617261 2.388102 1.338249 1.225827 1.364520 3.345168 3.489232 2.467028 3.797606 4.707524 3.163320 5.110445 4.477073 3.239292 0.000000 1.746570 3.998964 4.467832 2.359363 4.770070 3.959836 3.475948 4.039814 2.377653 4.418572 4.542832 3.695658 5.471801 5.650873 6.422896 6.498838 1.408707 3.587077 0.000000 2.718584 2.717439 4.021901 3.613903 5.238776 3.900409 3.947132 4.682584 2.758599 5.565057 5.485850 4.818678 6.720548 6.566530 7.630938 7.562585 2.402901 3.968590 1.380475 0.000000 7.215248 7.067869 5.030885 5.232694 1.447139 3.189505 4.248964 2.350042 4.633277 4.040905 3.096980 4.460959 5.085795 3.534875 5.368370 4.709467 5.161445 3.167147 6.115514 6.502803 0.000000 4.011543 1.746361 2.746070 4.086086 4.827687 3.548128 4.379308 4.637590 2.382271 5.850079 5.687164 4.995051 7.136931 6.844730 8.093455 7.966299 2.744499 4.019331 2.394867 1.395573 6.029806 0.000000 4.460859 2.763742 1.754403 3.525135 3.818104 3.257622 4.370821 3.925429 1.319946 5.060869 4.985746 4.093541 6.392645 6.249914 7.424836 7.364955 2.292959 3.694143 2.714981 2.384175 5.076210 1.391651 0.000000 5.280376 3.919687 4.421900 5.311437 4.011382 1.448652 2.687678 3.575455 4.218143 5.784640 4.823214 5.792081 7.042235 5.398297 7.452752 6.731768 4.406982 2.362427 4.223593 3.784144 4.522760 3.512799 3.757066 0.000000 4.862469 7.447556 5.753055 2.046057 4.153371 5.680721 5.268099 3.944686 3.508938 2.148472 3.425721 1.088244 2.617852 4.580141 4.009336 4.812363 3.144580 4.882778 4.359905 5.530472 5.333915 5.740384 4.823904 6.852610 0.000000 4.939092 6.261664 4.239709 2.094796 2.554338 4.211520 4.402313 2.696426 2.309210 2.164544 2.788166 1.086642 3.325303 4.137818 4.518443 4.845423 2.514687 3.677838 3.904400 4.790288 3.848453 4.656645 3.540029 5.481811 1.775413 0.000000 5.701898 9.257657 7.781155 3.533300 5.132220 6.695472 5.660320 4.585754 5.466291 2.143490 3.385959 2.708517 1.084407 3.870310 2.153494 3.398839 4.829686 5.575417 5.774734 7.081245 5.939974 7.530968 6.765037 7.857755 2.357039 3.591929 0.000000 6.342830 8.282010 7.267378 5.129495 3.516456 4.074006 3.128363 2.639862 5.791434 3.408219 2.140924 4.674398 3.869010 1.083286 3.400520 2.162090 5.501292 3.057845 6.060091 6.803844 3.368376 7.012930 6.502455 5.019007 5.527238 4.849152 4.953403 0.000000 7.002117 10.738226 9.433175 5.396306 6.023314 7.421664 6.046825 5.290461 7.234865 3.405018 3.860923 4.667411 2.150267 3.395000 1.083842 2.152111 6.563559 6.174526 7.311343 8.565587 6.365220 9.088490 8.431725 8.505196 4.681026 5.431713 2.476227 4.300938 0.000000 7.272575 10.337415 9.236004 6.009382 5.421806 6.404231 5.041922 4.584051 7.368833 3.894354 3.391661 5.398571 3.400713 2.149616 2.154678 1.083580 6.829085 5.223302 7.429464 8.455967 5.352105 8.884496 8.335759 7.354051 5.876337 5.911117 4.296799 2.492018 2.485090 0.000000 2.869343 2.857164 4.897635 4.497453 6.185762 4.565901 4.417817 5.531581 3.840368 6.435427 6.301528 5.781910 7.524158 7.272159 8.356452 8.242446 3.392032 4.654429 2.142704 1.081776 7.387113 2.153928 3.373970 4.132800 6.473883 5.831388 7.889210 7.443340 9.259876 9.075297 0.000000 7.528893 8.007825 5.997655 5.451279 2.097490 3.980598 4.543269 2.639917 5.284668 3.796021 2.860702 4.518424 4.595621 2.974491 4.671002 3.965739 5.632090 3.638876 6.622581 7.180257 1.092453 6.856846 5.907038 5.303888 5.301835 4.082877 5.487335 2.858379 5.597854 4.522028 8.058389 0.000000 7.335939 6.874574 5.225674 5.739613 2.093430 2.777455 3.992344 2.623324 5.020328 4.707181 3.554663 5.187368 5.773514 3.797453 5.931218 5.075573 5.509769 2.974801 6.258799 6.489997 1.092258 6.015846 5.254887 3.910367 6.145976 4.635728 6.701212 3.334037 6.941184 5.599736 7.270890 1.797473 0.000000 7.951595 7.275785 4.870153 5.803947 2.020935 3.845287 5.209845 3.247576 4.923755 4.745085 4.007418 4.942384 5.779565 4.534345 6.161669 5.621642 5.668191 4.058475 6.707638 7.006432 1.089843 6.349340 5.272045 5.138412 5.712078 4.153701 6.528611 4.424723 7.120594 6.270362 7.934388 1.788182 1.791017 0.000000 4.433126 3.439871 4.547071 4.960991 4.531261 2.096315 2.602414 3.901426 4.015875 5.810793 5.018374 5.702192 7.035952 5.677816 7.524708 6.926444 3.978924 2.625069 3.484212 2.935747 5.277843 2.955826 3.534790 1.088855 6.717553 5.525562 7.772421 5.433896 8.548736 7.592696 3.130922 6.005030 4.795448 5.928766 0.000000 5.836744 4.892832 5.459797 6.009433 4.510281 2.089243 2.781764 3.954240 5.179532 6.187808 5.068385 6.431416 7.345866 5.365543 7.558715 6.673952 5.248539 2.709613 5.022464 4.678451 4.761007 4.559808 4.823917 1.090732 7.511444 6.199706 8.243105 4.799444 8.579998 7.151607 4.905503 5.420822 3.975531 5.470333 1.787579 0.000000 6.036342 3.502610 4.032286 5.960057 4.387498 2.023949 3.735333 4.268330 4.484069 6.534309 5.618941 6.392683 7.849098 6.265275 8.329512 7.629551 4.930335 3.228063 4.795077 4.124217 4.815141 3.513986 3.751722 1.087162 7.426817 5.928963 8.631569 5.874932 9.398439 8.269426 4.462881 5.727226 4.179286 5.226727 1.788171 1.789165 0.000000 C15H13Cl3N2O4 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 0 378.5304999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;8;9;4;5;6;7;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0Cl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4518,3.4551,.7539;-4.5726,-.0586,.4304;-2.8248,-1.705,-1.7632;.7467,1.6469,-1.2451;1.0335,-2.1447,-.5731;-.5629,-1.6511,1.3717;.7223,.0434,2.1756;1.3447,-1.1081,.3164;-1.037,.1746,-1.4224;2.7892,.3915,-.9683;2.609,-.4675,.127;1.6556,.7086,-1.9054;4.0454,.9696,-1.1558;3.6498,-.7344,1.0125;5.0928,.7091,-.2714;4.8945,-.1378,.8171;-.4868,1.255,-.8909;.508,-.8486,1.3626;-1.184,2.0316,.0553;-2.4478,1.6354,.4447;1.632,-3.3931,-.1517;-2.9954,.4725,-.0989;-2.2338,-.2234,-1.0329;-1.5067,-1.4333,2.4489;2.0179,1.2255,-2.7919;1.1066,-.1803,-2.2041;4.1989,1.6355,-1.9978;3.4759,-1.4042,1.8459;6.0601,1.1708,-.432;5.7047,-.3423,1.507;-2.9994,2.2056,1.1801;2.7215,-3.3132,-.1433;1.2579,-3.6784,.834;1.3164,-4.1187,-.9011;-1.8259,-.3926,2.4742;-1.0541,-1.7117,3.4014;-2.3473,-2.0845,2.2227; 0.3102446 0.1543511 0.1335389 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= 1077 RedAO= T EigKep= 1.20D-06 NBF= 1077 NBsUse= 1072 1.00D-06 EigRej= 9.91D-07 NBFU= 1072 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= 1194 1194 1194 1194 1194 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2370.76687680777 -2370.84800492501 -0.081128117240 -2370.84786684521 0.000138079803 -2370.84856835493 -0.000701509724 -2370.84863405633 -0.000065701401 -2370.84863877695 -0.000004720615 -2370.84863973293 -0.000000955978 -2370.84863975693 -0.000000024005 -2370.84863976225 -0.000000005321 -2370.84863976276 -0.000000000508 -2370.84863976296 -0.000000000199 -2370.84863976259 0.000000000370 -2370.84863976 12 2.363236044144e+03 -1.101828403152e+04 3.572514423498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321618481 LenY= 11320126419 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. PT19136.100S 2022-05-15T06:35:31.000 -101.57056 -101.56893 -101.56798 -19.18532 -19.17756 -19.17733 -19.11431 -14.40286 -14.34225 -10.33642 -10.29853 -10.29116 -10.25892 -10.25659 -10.23377 -10.22726 -10.21907 -10.21794 -10.21204 -10.19691 -10.18588 -10.18358 -10.18299 -10.18249 -9.48524 -9.48363 -9.48301 -7.24933 -7.24767 -7.24683 -7.24037 -7.23995 -7.23884 -7.23839 -7.23831 -7.23765 -1.13635 -1.09788 -1.09132 -1.02968 -0.99034 -0.91036 -0.89813 -0.89492 -0.86263 -0.85961 -0.79941 -0.79407 -0.76810 -0.74953 -0.72575 -0.70679 -0.69065 -0.65505 -0.64100 -0.63941 -0.61169 -0.57735 -0.55831 -0.55632 -0.54999 -0.53707 -0.51934 -0.50360 -0.50130 -0.48715 -0.48141 -0.47652 -0.46972 -0.45867 -0.45437 -0.44917 -0.44621 -0.43646 -0.43581 -0.43397 -0.42273 -0.41373 -0.39506 -0.38989 -0.38666 -0.38002 -0.37568 -0.36836 -0.36422 -0.36274 -0.35265 -0.34756 -0.33735 -0.32667 -0.32546 -0.32041 -0.31852 -0.30454 -0.29699 -0.29272 -0.28219 -0.26877 -0.25827 -0.24428 -0.05984 -0.04277 -0.03616 -0.02552 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0.90533 0.91183 0.91832 0.92148 0.92776 0.93515 0.94339 0.94581 0.95328 0.96159 0.96602 0.96720 0.97510 0.98007 0.99284 1.00112 1.00393 1.00497 1.00985 1.01623 1.01856 1.02852 1.03210 1.03925 1.04436 1.04695 1.05547 1.05627 1.06047 1.06610 1.07023 1.08655 1.08904 1.09225 1.09779 1.09918 1.10173 1.10467 1.11109 1.11767 1.12079 1.12828 1.13067 1.13250 1.14178 1.14356 1.14741 1.15434 1.15555 1.15882 1.16201 1.16811 1.16962 1.17433 1.17800 1.18312 1.18746 1.19030 1.19293 1.19875 1.20221 1.20610 1.20767 1.21558 1.21800 1.22471 1.22904 1.23024 1.23566 1.23878 1.24280 1.24369 1.24683 1.26037 1.26332 1.26591 1.26735 1.27084 1.27580 1.27684 1.28647 1.28967 1.29208 1.29835 1.30217 1.30980 1.31300 1.32050 1.32356 1.32799 1.33151 1.33359 1.33982 1.34659 1.35324 1.35411 1.35959 1.36350 1.36736 1.37201 1.37388 1.38531 1.38831 1.39263 1.39683 1.39773 1.40706 1.41028 1.41602 1.41838 1.42768 1.42896 1.43658 1.43807 1.44595 1.44785 1.45601 1.45953 1.46077 1.46588 1.46985 1.48007 1.48198 1.48614 1.49532 1.50125 1.51600 1.52253 1.52558 1.52926 1.53519 1.54381 1.54854 1.55672 1.56291 1.57038 1.57920 1.58314 1.59511 1.59605 1.60846 1.61064 1.62155 1.62927 1.63823 1.63991 1.64997 1.65783 1.66501 1.67401 1.67845 1.68740 1.70192 1.70838 1.71465 1.72472 1.72806 1.73637 1.75093 1.75835 1.76600 1.77752 1.79374 1.79857 1.81391 1.82078 1.83054 1.83536 1.83751 1.84665 1.85678 1.86719 1.87241 1.87392 1.89732 1.90550 1.91826 1.92074 1.92498 1.95265 1.95621 1.96707 1.97865 1.98393 1.98617 1.99673 2.00416 2.01186 2.01453 2.02129 2.02289 2.03154 2.03873 2.04296 2.04880 2.05628 2.06408 2.07101 2.07227 2.08008 2.08116 2.09318 2.09989 2.10569 2.10708 2.11604 2.12051 2.12709 2.13880 2.14541 2.15155 2.15637 2.16637 2.17321 2.18756 2.19862 2.20252 2.20589 2.21149 2.21851 2.22270 2.22881 2.23944 2.25314 2.25574 2.26871 2.27259 2.28116 2.28744 2.29994 2.30491 2.30786 2.31754 2.33040 2.34297 2.35189 2.35895 2.36770 2.38044 2.38817 2.39569 2.40702 2.42389 2.43213 2.43976 2.44716 2.46031 2.46987 2.48352 2.49488 2.51198 2.51964 2.53305 2.55593 2.56328 2.57422 2.59373 2.60045 2.60809 2.61220 2.62535 2.63829 2.65565 2.66058 2.67749 2.68343 2.69204 2.70128 2.72112 2.72702 2.75048 2.75429 2.76742 2.77741 2.78579 2.79307 2.80178 2.80714 2.81051 2.82110 2.83016 2.83721 2.84193 2.84849 2.85280 2.86313 2.87643 2.87909 2.88298 2.89548 2.89664 2.90129 2.90991 2.91946 2.92340 2.93298 2.93980 2.94142 2.94948 2.96281 2.96757 2.97977 2.98945 2.99356 3.00488 3.01015 3.01654 3.02048 3.02543 3.03913 3.04793 3.05376 3.06468 3.07287 3.07440 3.07654 3.08991 3.09896 3.10558 3.11282 3.12204 3.13567 3.13837 3.14439 3.16742 3.16896 3.17430 3.18610 3.20002 3.20968 3.21463 3.22485 3.22714 3.23569 3.24072 3.25199 3.26123 3.26226 3.27278 3.28046 3.28283 3.29750 3.29974 3.30691 3.31446 3.32150 3.33359 3.33693 3.34463 3.36699 3.37348 3.37878 3.38252 3.38847 3.39207 3.40428 3.40793 3.41520 3.42627 3.43056 3.43287 3.44931 3.45319 3.45377 3.47130 3.48121 3.49386 3.50205 3.51384 3.52473 3.53356 3.53680 3.55107 3.55840 3.57299 3.57407 3.59083 3.60585 3.61008 3.61653 3.62740 3.63396 3.64755 3.65071 3.65695 3.66951 3.67433 3.68648 3.68942 3.69544 3.70732 3.72344 3.72771 3.73568 3.75152 3.77528 3.78353 3.78748 3.79246 3.79782 3.80177 3.80830 3.81455 3.82235 3.82843 3.83877 3.85362 3.87881 3.88189 3.90568 3.91063 3.92402 3.93615 3.95053 3.96994 3.98554 3.99870 4.00874 4.04816 4.07618 4.08638 4.10603 4.14163 4.14597 4.16545 4.17355 4.17723 4.18612 4.19174 4.19832 4.21378 4.21943 4.23885 4.24291 4.27705 4.28492 4.28773 4.29820 4.30216 4.31757 4.32432 4.32612 4.33585 4.34182 4.34515 4.35026 4.35689 4.36006 4.36809 4.37742 4.38990 4.39525 4.40100 4.40989 4.42194 4.43688 4.44167 4.44790 4.45550 4.46370 4.47430 4.48004 4.49081 4.49716 4.50590 4.51863 4.53351 4.54134 4.55249 4.55498 4.56829 4.58176 4.59685 4.60565 4.61230 4.61705 4.64099 4.65634 4.65980 4.68710 4.70027 4.72833 4.75214 4.76364 4.77632 4.78832 4.80047 4.83225 4.84079 4.88326 4.90701 4.93754 4.95537 4.98036 5.01790 5.04353 5.09107 5.11585 5.11928 5.13570 5.15023 5.15396 5.17279 5.17456 5.18480 5.18830 5.21626 5.21893 5.23135 5.24266 5.26603 5.27502 5.28608 5.29540 5.31784 5.32833 5.33492 5.35134 5.36333 5.37889 5.38877 5.41101 5.41791 5.43114 5.44081 5.46423 5.49197 5.49559 5.52255 5.55371 5.57796 5.58966 5.60277 5.61974 5.63395 5.65499 5.66609 5.68291 5.69388 5.73473 5.74612 5.75577 5.78505 5.80449 5.82741 5.82943 5.86028 5.86565 5.87199 5.88158 5.88883 5.89338 5.91946 5.94776 5.95645 5.97630 6.00568 6.04093 6.05140 6.06256 6.09346 6.11371 6.16356 6.16759 6.22145 6.30173 6.36029 6.36757 6.43253 6.44469 6.57229 6.61727 6.76481 6.80353 6.98823 6.98981 7.04503 7.09153 7.12049 7.12506 7.15045 7.15631 7.16675 7.17867 7.19744 7.21845 7.24797 7.27896 7.28467 7.29621 7.30595 7.31377 7.32185 7.32528 7.34112 7.36887 7.38210 7.38372 7.39594 7.41436 7.42071 7.43336 7.44649 7.45939 7.46524 7.46919 7.49475 7.51858 7.52732 7.55149 7.58134 7.61485 7.62277 7.62577 7.66478 7.68033 7.68627 7.74830 7.76893 7.81583 7.85374 7.86728 7.89144 7.89447 7.94632 7.95364 7.96893 7.97856 7.98226 7.98337 7.99491 8.00408 8.01013 8.06434 8.08895 8.11136 8.17093 8.19532 8.20692 8.24428 8.26838 8.29226 8.31411 8.34184 8.36279 8.40645 8.41134 8.45522 8.49490 8.51968 8.76955 8.80945 9.38963 10.04388 10.10914 10.15129 10.43602 10.53006 10.55897 10.67326 10.73254 10.94528 11.17287 11.19028 11.36191 11.51088 14.41548 14.44015 14.45822 14.46175 14.47380 14.48778 14.50139 14.52179 14.53915 14.57401 14.62625 14.69435 14.79951 14.86054 14.99532 15.03966 15.07589 15.09136 15.14213 15.24368 24.10382 24.17074 24.29863 24.31667 24.43974 24.87948 24.96490 24.99270 25.18770 25.24923 25.33573 25.37258 25.41087 25.63624 25.78794 26.12440 26.21337 26.35479 26.85049 27.12249 27.26608 28.10386 28.49290 28.76546 36.14941 36.38996 50.24193 50.27837 50.31951 50.51272 216.07598 216.12763 216.17203 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.621912 -0.602899 -0.785864 -0.688395 -0.546304 -0.469940 -0.816637 0.299960 -0.754539 0.485078 -0.256664 -0.176423 -0.245169 0.169230 -0.374116 -0.225832 0.280447 1.041300 0.962326 -0.079519 -0.129062 1.514346 -0.054134 -0.168273 0.157705 0.221424 0.156406 0.167346 0.160041 0.160475 0.172032 0.187328 0.170856 0.163458 0.187201 0.166962 0.171758 -0.00000 3.2850 -2.8647 0.0085 4.3587 -135.9127 -151.5071 -156.9327 -8.2460 -11.7823 -11.1084 12.2048 -3.3896 -8.8152 -8.2460 -11.7823 -11.1084 110.4332 -68.3330 -3.3445 4.9720 13.5271 24.3022 -4.1074 -12.7454 9.3905 -17.2167 -6350.0884 -2584.2472 -1542.6271 90.6143 -2.0407 -54.4310 27.8153 -80.4917 -65.9466 -1535.3115 -1346.0647 -669.3612 -80.3464 -26.0606 18.9966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-05-15T00:00:00.000 0 Single Point triclopyricarb CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2370.8486398 RMSD=3.861e-09 Dipole=-1.6877035,0.0308502,0.3022253 Quadrupole=10.4519828,-5.5386666,-4.9133162,6.5542405,-0.9426891,11.0667149 PG=C01 [X(C15H13Cl3N2O4)] 0 2.6212671387 -2.4401195146 0.1405630113 0 3.513951569 2.9103176608 0.0572200743 0 0.7760285769 3.2079749918 -1.6726965299 0 0.2346832467 -1.6810109657 -1.418167973 0 -2.233699198 0.9798893036 -0.1000836769 0 -0.3733738844 1.4835436875 1.5910241572 0 -0.1569243858 -0.6941359227 2.2075626824 0 -1.6706555611 -0.0769718948 0.6270511301 0 0.6450497164 0.600659171 -1.4989571329 0 -2.0576278457 -2.0536499699 -0.7617904067 0 -2.2672697276 -1.3633015858 0.4421501526 0 -1.157434066 -1.4990439642 -1.8322344516 0 -2.6867153032 -3.2871694871 -0.9349860033 0 -3.0743019305 -1.8928765868 1.4455611091 0 -3.4949768542 -3.8258432708 0.0668248774 0 -3.6844880099 -3.1325387033 1.2605303631 0 0.9914305908 -0.6164532547 -1.1103805784 0 -0.6904913773 0.1844254487 1.5396653136 0 2.1706037643 -0.8319110765 -0.3703907222 0 2.953879891 0.2526492354 -0.0299240825 0 -3.3960772935 1.5176329418 0.5736519053 0 2.5518743929 1.531963592 -0.4164100562 0 1.3760251162 1.643632002 -1.1523454281 0 0.6677157982 1.8432555177 2.5319450799 0 -1.2640806813 -2.0605158278 -2.7583288108 0 -1.3451832302 -0.4460802306 -2.0240878679 0 -2.5335546118 -3.8317626431 -1.860133407 0 -3.2157966008 -1.3315849792 2.3612242936 0 -3.9719184749 -4.7871449642 -0.0852944388 0 -4.3105715868 -3.5473206054 2.0416332414 0 3.856986986 0.1169400781 0.5499210649 0 -4.1751708382 0.7569096734 0.6617769155 0 -3.1188186934 1.9026660809 1.5574738102 0 -3.7375347709 2.3295699777 -0.0681604069 0 1.5647349956 1.2517671946 2.3555840538 0 0.31342802 1.6948607556 3.55280498 0 0.8631351947 2.8965266885 2.3465998452