Gaussian 16 GINC-CIBELES2-308 APULGAR Optimization triafamone CONF21 water EM64L-G16RevC.01 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 680 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13F3N4O5S)] C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 393.2338095999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2598,1.8329,-.5955;3.2018,.91,1.5665;1.331,3.6495,.9065;2.6611,2.7732,-.5868;-1.0428,2.3267,-.1986;.5162,1.3451,-1.9367;.182,-1.9049,-2.5966;-2.3585,-2.167,2.3541;-4.0605,.1311,-1.1139;.7091,.6627,.4678;-1.9912,-.6535,-1.287;-1.0366,-1.8232,.5229;-3.2406,-1.009,.6814;1.7583,-.222,.1162;1.5645,-1.2615,-.7975;3.0104,-.0846,.6979;.2663,.7495,1.8664;1.422,3.2343,-.3638;2.6237,-2.1,-1.1305;.2601,-1.4834,-1.4682;4.0573,-.9336,.4064;3.8563,-1.9458,-.5186;-1.0093,-1.2766,-.6812;-2.1889,-1.6628,1.1569;-3.0878,-.5288,-.535;-1.2844,-2.8868,2.9636;-5.2782,.3468,-.3988;.7643,1.5387,2.4244;.4852,-.2026,2.3413;-.8087,.9025,1.9092;1.1742,4.0413,-1.0562;2.4743,-2.8968,-1.846;5.0164,-.7933,.8872;4.6686,-2.6159,-.7628;-1.0304,-3.7788,2.3926;-1.6496,-3.1789,3.9437;-.4007,-2.2608,3.0779;-5.1083,.9284,.5059;-5.7622,-.5945,-.1436;-5.9159,.9093,-1.0741; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880231/Gau-11377.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880231/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides #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 triafamone CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4485 1.45 1.6437 1.8353 1.3343 1.3395 1.3407 1.207 1.3101 1.4295 1.3102 1.4285 1.4168 1.4695 1.3112 1.3356 1.3226 1.325 1.3265 1.3167 1.3975 1.3874 1.3913 1.4835 1.379 1.0873 1.0862 1.0867 1.0918 1.3847 1.0813 1.5078 1.3858 1.082 1.081 1.0891 1.0859 1.0891 1.0889 1.0888 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.8125 108.1344 105.9356 108.0907 105.1692 106.7908 119.0877 119.1837 119.1037 119.4264 119.7485 113.5223 113.7961 114.767 121.6049 120.1634 118.2229 119.9463 121.9259 118.1015 118.4337 119.1882 122.3777 113.1607 107.6802 110.1113 108.6339 109.3047 107.7898 108.261 107.554 109.9179 109.0951 110.9047 111.0068 120.3154 119.8186 119.8339 122.1263 118.7717 118.9347 118.7276 119.9468 121.32 120.3575 120.0037 119.6387 126.9838 117.0327 115.8325 120.2201 114.4926 125.2872 114.0648 120.3855 125.5487 111.3545 105.5207 111.4104 109.3544 109.6639 109.4351 111.3255 111.4544 105.5176 109.6552 109.3674 109.4189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 163.3436 -31.6349 29.6716 -165.3069 -83.0409 81.9806 55.847 173.6019 -65.432 -173.9566 -56.2017 64.7645 -59.2566 58.4983 179.4644 0.1397 -179.7179 -62.8661 178.5863 59.9125 -179.0425 1.2865 61.2443 -61.5339 179.7902 -75.5086 105.5852 119.5189 -59.3872 -71.5975 168.3283 51.0564 93.3263 -26.7478 -144.0198 3.5943 178.9155 177.8624 -2.4864 -2.0594 -177.4291 179.274 -0.8848 -178.3785 1.7723 179.6902 0.0594 179.2034 1.1038 -1.87 -179.9696 -1.3424 178.8677 179.715 -0.075 2.739 -179.3231 -179.0895 -1.1516 146.3976 -38.363 -31.7357 143.5037 -178.6298 0.5237 1.1586 -179.6878 -1.642 178.4524 -179.5796 0.5148 -46.9258 128.9228 137.6734 -46.4781 -0.2924 179.6136 -179.4338 0.4722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 707 A 680 A 1090 707 3065.7167573120 40 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= 680 RedAO= T EigKep= 1.19D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.28D-07 NBFU= 678 Berny optimization. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00190 0.00630 0.00766 0.01309 0.01375 0.01682 0.01824 0.01995 0.02080 0.02192 0.02250 0.02276 0.02288 0.02318 0.02336 0.02668 0.02715 0.02762 0.02798 0.02889 0.03375 0.03972 0.04822 0.05971 0.06203 0.06708 0.07238 0.07840 0.08148 0.08334 0.09431 0.10157 0.10225 0.10561 0.10806 0.10828 0.14322 0.14988 0.15862 0.15992 0.15999 0.16001 0.16005 0.16012 0.16018 0.16049 0.16054 0.16100 0.16194 0.16440 0.18749 0.21490 0.22090 0.23018 0.23483 0.23799 0.23960 0.24672 0.24689 0.24851 0.24935 0.24975 0.24997 0.25021 0.25044 0.25244 0.25981 0.26447 0.26517 0.27316 0.29338 0.30251 0.32369 0.34151 0.34462 0.34681 0.34914 0.34952 0.35026 0.35142 0.35176 0.35247 0.35291 0.35445 0.35677 0.35766 0.35840 0.35915 0.38659 0.39899 0.41244 0.42485 0.43532 0.44576 0.46977 0.47947 0.48773 0.49724 0.54526 0.56096 0.56764 0.57025 0.57489 0.60491 0.60831 0.62448 0.63856 0.64707 0.69282 0.80940 0.92287 0.96611 1.03052 -2.34650098e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.76145 2.76265 3.14657 3.55329 2.55677 2.55428 2.55264 2.30098 2.50608 2.74235 2.50645 2.73963 2.70272 2.80873 2.49816 2.54594 2.52271 2.52162 2.52916 2.50749 2.65776 2.63137 2.64265 2.81513 2.61436 2.05765 2.05484 2.05577 2.06274 2.62799 2.04545 2.87129 2.63236 2.04637 2.04616 2.05959 2.05475 2.05882 2.05974 2.05983 2.05478 2.11727 1.88099 1.84295 1.88689 1.83906 1.88584 2.07383 2.07438 2.07437 2.06635 2.08108 1.97905 1.98477 1.99705 2.11901 2.10367 2.06051 2.09112 2.13322 2.05883 2.06485 2.07669 2.14160 1.95568 1.86164 1.90216 1.91494 1.92946 1.89799 1.88667 1.88724 1.90725 1.89834 1.94072 1.94203 2.10289 2.07611 2.10375 2.13361 2.07864 2.06873 2.07037 2.08295 2.12974 2.09921 2.09600 2.08798 2.21550 2.04606 2.02085 2.09757 1.99428 2.19128 1.98623 2.10089 2.19607 1.92337 1.82653 1.92701 1.92787 1.92850 1.92831 1.92408 1.92574 1.82751 1.92872 1.92765 1.92792 2.88905 -0.62423 0.57185 -2.94143 -1.41035 1.35956 1.03489 3.08725 -1.07955 -2.98785 -0.93549 1.18089 -0.97404 1.07831 -3.08849 -0.01438 3.13757 -1.07372 3.13668 1.06155 -3.12470 0.01561 1.06252 -1.07265 3.13595 -1.37882 1.76219 2.13763 -1.00455 -1.27146 2.91591 0.86964 1.49699 -0.59882 -2.64509 0.07950 -3.10635 3.08813 -0.05210 -0.04788 3.13742 3.13545 -0.01775 -3.11277 0.03983 3.14121 -0.00182 3.11233 -0.03708 -0.02869 3.10509 -0.01117 3.14110 3.12985 -0.00106 0.04002 -3.13300 -3.09409 0.01608 2.59850 -0.61510 -0.55077 2.51881 -3.11118 0.01366 0.01966 -3.13868 -0.02119 3.11826 -3.13085 0.00859 -0.86246 2.23984 2.34882 -0.83206 -0.00839 3.13534 -3.13276 0.01097 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00000 -0.00010 -0.00006 -0.00011 -0.00007 -0.00003 -0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 -0.00018 -0.00032 0.00059 0.00058 0.00060 -0.00003 0.00004 0.00004 0.00004 0.00004 0.00003 0.00001 -0.00004 -0.00006 -0.00038 -0.00040 -0.00041 -0.00032 -0.00034 -0.00035 -0.00007 -0.00009 0.00012 0.00004 -0.00001 0.00001 -0.00003 0.00013 -0.00000 -0.00015 -0.00002 0.00006 0.00003 0.00011 0.00005 0.00013 -0.00005 -0.00001 -0.00006 -0.00003 -0.00004 -0.00002 -0.00011 -0.00009 -0.00003 -0.00007 0.00005 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00012 0.00010 0.00016 0.00014 0.00003 0.00000 0.00005 0.00001 2.76146 2.76265 3.14648 3.55327 2.55678 2.55426 2.55265 2.30098 2.50608 2.74237 2.50644 2.73964 2.70275 2.80873 2.49818 2.54594 2.52269 2.52164 2.52915 2.50750 2.65775 2.63138 2.64266 2.81513 2.61435 2.05766 2.05483 2.05577 2.06274 2.62798 2.04545 2.87128 2.63237 2.04637 2.04617 2.05958 2.05475 2.05883 2.05974 2.05983 2.05478 2.11729 1.88103 1.84288 1.88689 1.83908 1.88581 2.07384 2.07437 2.07439 2.06641 2.08102 1.97904 1.98478 1.99706 2.11901 2.10365 2.06052 2.09111 2.13322 2.05883 2.06485 2.07669 2.14159 1.95565 1.86165 1.90216 1.91496 1.92945 1.89800 1.88662 1.88725 1.90727 1.89833 1.94075 1.94203 2.10289 2.07612 2.10375 2.13360 2.07863 2.06874 2.07037 2.08296 2.12973 2.09921 2.09600 2.08797 2.21550 2.04610 2.02081 2.09757 1.99429 2.19127 1.98623 2.10088 2.19607 1.92340 1.82653 1.92698 1.92787 1.92851 1.92832 1.92406 1.92574 1.82751 1.92873 1.92765 1.92792 2.88900 -0.62423 0.57174 -2.94149 -1.41047 1.35948 1.03487 3.08719 -1.07960 -2.98788 -0.93555 1.18084 -0.97407 1.07825 -3.08854 -0.01456 3.13725 -1.07313 3.13727 1.06215 -3.12474 0.01565 1.06256 -1.07261 3.13599 -1.37879 1.76220 2.13759 -1.00461 -1.27184 2.91551 0.86923 1.49667 -0.59916 -2.64544 0.07943 -3.10644 3.08825 -0.05206 -0.04789 3.13743 3.13542 -0.01762 -3.11277 0.03968 3.14119 -0.00176 3.11236 -0.03697 -0.02864 3.10522 -0.01122 3.14109 3.12979 -0.00109 0.03998 -3.13302 -3.09420 0.01599 2.59847 -0.61517 -0.55073 2.51882 -3.11116 0.01367 0.01965 -3.13871 -0.02119 3.11828 -3.13088 0.00860 -0.86235 2.23994 2.34898 -0.83192 -0.00836 3.13534 -3.13272 0.01098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000972 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.164908e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4613 1.4619 1.6651 1.8803 1.353 1.3517 1.3508 1.2176 1.3262 1.4512 1.3264 1.4497 1.4302 1.4863 1.322 1.3473 1.335 1.3344 1.3384 1.3269 1.4064 1.3925 1.3984 1.4897 1.3835 1.0889 1.0874 1.0879 1.0916 1.3907 1.0824 1.5194 1.393 1.0829 1.0828 1.0899 1.0873 1.0895 1.09 1.09 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3109 107.7726 105.593 108.1106 105.3703 108.0507 118.8218 118.8532 118.8527 118.3931 119.237 113.3913 113.7192 114.4225 121.4104 120.5312 118.0585 119.8122 122.2243 117.9621 118.307 118.9857 122.7046 112.0522 106.6641 108.9858 109.7178 110.5497 108.7467 108.098 108.1311 109.2776 108.7667 111.1953 111.2701 120.4867 118.9525 120.5361 122.2468 119.0971 118.5297 118.6236 119.344 122.0251 120.2757 120.092 119.6322 126.9388 117.2307 115.7863 120.1819 114.2638 125.5512 113.8023 120.3721 125.8255 110.2008 104.6525 110.4095 110.4589 110.4952 110.4841 110.2415 110.3369 104.7086 110.5076 110.446 110.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 165.5302 -35.7657 32.7643 -168.5316 -80.8073 77.8968 59.295 176.8862 -61.8539 -171.191 -53.5999 67.6601 -55.8087 61.7825 -176.9576 -0.8242 179.7693 -61.5197 179.7186 60.8224 -179.0323 0.8945 60.8782 -61.4582 179.6767 -79.0004 100.9659 122.4773 -57.5564 -72.8492 167.0692 49.8266 85.7715 -34.3101 -151.5527 4.555 -177.9809 176.9368 -2.9854 -2.7432 179.761 179.648 -1.017 -178.3485 2.2821 179.9783 -0.1043 178.3233 -2.1243 -1.6437 177.9086 -0.64 179.972 179.3273 -0.0606 2.2929 -179.5077 -177.2784 0.9211 148.8829 -35.2428 -31.5568 144.3175 -178.2575 0.7827 1.1265 -179.8333 -1.2138 178.6631 -179.3846 0.4924 -49.4156 128.3336 134.5776 -47.6733 -0.481 179.6415 -179.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0554867885 PCM SMD-Coulomb. 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0.2554810 0.1620447 0.1359966 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= 700 697 697 697 700 MxSgAt= 40 MxSgA2= 40. 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= 680 RedAO= T EigKep= 1.44D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 1.22870303e+00 -1.63434997e+00 3.20867017e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000204388 -0.000172342 0.002063996 0.001753789 0.010680876 0.009380733 0.000312324 0.003980635 0.011385760 0.011228414 -0.002416203 -0.001350183 -0.013033529 0.004588209 0.003345728 0.001659804 -0.003426750 -0.013188517 -0.000661508 -0.006380092 -0.016674183 -0.007636579 -0.001560469 0.010511664 -0.004496144 0.006898684 -0.010464244 -0.002609831 -0.001557319 0.000782965 -0.000474566 0.004068288 -0.011125407 0.009018666 -0.005872998 0.005716835 -0.010640500 0.001820950 0.006673344 0.002428203 -0.003492057 0.001874934 -0.001019718 -0.000365646 -0.003490299 0.000265357 -0.006249129 -0.004373131 -0.003536033 0.000067324 0.010175051 -0.001799560 0.008947554 -0.007652690 0.001258191 -0.004444597 -0.002576288 0.003117529 0.002439817 0.010326191 0.004901210 0.000295644 0.002108446 0.003083256 -0.003186479 -0.001661660 0.005095651 -0.001962650 -0.004630440 0.000900989 0.000925037 -0.003016815 0.002296267 -0.001840815 0.001503444 0.008898669 -0.006458814 0.007113226 -0.011296826 0.002914527 0.004605010 0.002282743 0.001833847 -0.001031877 0.000660527 -0.001651582 -0.001077239 -0.001507380 0.000078702 -0.001651926 -0.000328349 0.000317867 -0.000627159 -0.001589357 0.000042549 -0.000897718 0.000091390 0.001194940 0.001012457 0.001073700 -0.000850004 -0.000215334 -0.000756806 -0.000328755 -0.002103846 -0.001641054 0.000164064 0.001086593 0.000054643 0.001835872 -0.000860270 0.002034986 0.000500675 0.001006200 0.000843076 -0.002123022 -0.000196692 -0.000027255 0.000743660 -0.001806659 0.016674183 0.005013384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.57633709920 -1834.57633806526 -0.000000966059 -1834.57633804836 0.000000016894 -1834.57633808040 -0.000000032034 -1834.57633808044 -0.000000000044 -1834.57633808097 -0.000000000527 -1834.57633808101 -0.000000000039 -1834.57633808071 0.000000000296 -1834.57633808 8 1.828868065341e+03 -1.039836422954e+04 3.694483543395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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) PT206047.400S 2022-06-15T04:03:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.722758 -0.122583 -0.056166 -0.043351 -0.038455 -0.083095 -0.245676 -0.148155 -0.131408 0.204776 -0.004248 0.136918 -0.181625 -0.970675 0.382700 0.171408 -0.331532 -0.433869 0.400045 -0.232516 -0.118723 -0.378047 -1.091711 0.258482 0.162249 -0.272039 -0.242030 0.225462 0.220282 0.231768 0.321644 0.178123 0.188396 0.185560 0.190475 0.192390 0.188806 0.187078 0.185851 0.190735 -0.00000 -89.09880 -24.73299 -24.73297 -24.71276 -19.18711 -19.18629 -19.15739 -19.15704 -19.15133 -14.39004 -14.33657 -14.33640 -14.33623 -10.38714 -10.32937 -10.32788 -10.30050 -10.28455 -10.28451 -10.25486 -10.22320 -10.22264 -10.21848 -10.21132 -10.20271 -10.19978 -10.19921 -8.16098 -6.12364 -6.12352 -6.12174 -1.30649 -1.25270 -1.24759 -1.15939 -1.12522 -1.11176 -1.08497 -1.05119 -1.02579 -0.98273 -0.92847 -0.91596 -0.88810 -0.80111 -0.78370 -0.77092 -0.75634 -0.74806 -0.72703 -0.71953 -0.68106 -0.65904 -0.64512 -0.63105 -0.60949 -0.60170 -0.59673 -0.59534 -0.58429 -0.56437 -0.55142 -0.54457 -0.52974 -0.52225 -0.52038 -0.51663 -0.49716 -0.49574 -0.49025 -0.48551 -0.48222 -0.47917 -0.47338 -0.46922 -0.45044 -0.44992 -0.44772 -0.44514 -0.43860 -0.43383 -0.42955 -0.42406 -0.41820 -0.41056 -0.39872 -0.39314 -0.38668 -0.38394 -0.38129 -0.37265 -0.36996 -0.36758 -0.36478 -0.35035 -0.33740 -0.31555 -0.30813 -0.30541 -0.30264 -0.29602 -0.28737 -0.27789 -0.27015 -0.09994 -0.05930 -0.04304 -0.03320 -0.00119 0.00388 0.00883 0.01033 0.01243 0.02091 0.02321 0.02494 0.03188 0.03275 0.03809 0.03967 0.04282 0.05093 0.05201 0.05628 0.06017 0.06146 0.06370 0.06730 0.07157 0.07658 0.07781 0.08148 0.08957 0.09388 0.09721 0.09917 0.10015 0.10238 0.10514 0.11148 0.11314 0.11814 0.12167 0.12551 0.12577 0.12838 0.13130 0.13287 0.14244 0.14288 0.14636 0.15118 0.15353 0.15375 0.15770 0.16016 0.16195 0.16600 0.16747 0.17183 0.17582 0.17760 0.18031 0.18262 0.18431 0.18620 0.18987 0.19300 0.19963 0.20025 0.20196 0.20433 0.20806 0.21295 0.21632 0.21716 0.22002 0.22290 0.22731 0.22928 0.23290 0.23453 0.23553 0.24121 0.24248 0.24932 0.25156 0.25276 0.25556 0.26055 0.26399 0.26969 0.27074 0.27394 0.27716 0.27967 0.28167 0.28556 0.28693 0.29063 0.29138 0.29629 0.29970 0.30135 0.30229 0.30720 0.31286 0.31333 0.31701 0.31887 0.32019 0.32078 0.32781 0.33005 0.33232 0.33599 0.34081 0.34271 0.34526 0.34992 0.35405 0.35819 0.36178 0.36629 0.37106 0.37353 0.37851 0.38417 0.38570 0.39074 0.39347 0.39753 0.40080 0.40270 0.40817 0.41247 0.41341 0.41555 0.42275 0.42618 0.42872 0.43567 0.43664 0.44129 0.44709 0.45502 0.45835 0.46206 0.46505 0.46805 0.47053 0.47743 0.47926 0.48602 0.49677 0.50273 0.50760 0.52051 0.53025 0.53059 0.53878 0.54565 0.55431 0.55560 0.56191 0.56626 0.57467 0.57693 0.58629 0.59371 0.60175 0.60374 0.61087 0.62004 0.62175 0.63139 0.63376 0.64267 0.64408 0.65344 0.65722 0.66441 0.66897 0.67033 0.68002 0.68830 0.68972 0.69822 0.70904 0.71142 0.71315 0.72331 0.72489 0.73459 0.73767 0.74491 0.74936 0.75698 0.76010 0.77094 0.77628 0.78037 0.78509 0.79412 0.80640 0.80898 0.81379 0.81804 0.82360 0.83018 0.83490 0.84641 0.85856 0.86877 0.87892 0.89435 0.90402 0.90946 0.91851 0.92131 0.92479 0.93209 0.94197 0.94617 0.95746 0.96976 0.97604 0.97704 0.98519 0.99541 0.99822 1.00186 1.02181 1.02328 1.03071 1.03581 1.04169 1.05211 1.05494 1.06137 1.06944 1.07547 1.07726 1.08725 1.09854 1.10223 1.11113 1.11671 1.12215 1.13518 1.14201 1.14963 1.16496 1.17184 1.17552 1.18351 1.19547 1.20500 1.20625 1.21997 1.22216 1.22681 1.24171 1.24418 1.24860 1.26619 1.27549 1.29309 1.29653 1.30990 1.31029 1.31534 1.32548 1.33583 1.34370 1.35573 1.36482 1.37219 1.37323 1.38143 1.39021 1.39870 1.40627 1.40936 1.42039 1.43305 1.44017 1.45042 1.45788 1.46616 1.47674 1.48153 1.49395 1.50254 1.50595 1.51232 1.52612 1.53211 1.54053 1.54540 1.54830 1.55605 1.56016 1.56496 1.57201 1.57694 1.58800 1.59350 1.61034 1.61739 1.62872 1.63450 1.64153 1.64631 1.65281 1.65960 1.67236 1.67944 1.69062 1.70082 1.70271 1.71655 1.72432 1.73110 1.73175 1.73486 1.73873 1.74130 1.75099 1.76035 1.76824 1.78100 1.78975 1.80102 1.81729 1.82035 1.82818 1.83090 1.84297 1.85821 1.87345 1.88091 1.89408 1.90118 1.91154 1.91552 1.92084 1.92444 1.94364 1.95232 1.96598 1.97974 1.98177 1.99903 2.00241 2.02057 2.03444 2.04567 2.04809 2.05373 2.05793 2.08547 2.09384 2.11552 2.11872 2.12300 2.12650 2.13762 2.14239 2.17283 2.17931 2.19249 2.20213 2.21439 2.21975 2.22899 2.24359 2.27022 2.28673 2.32120 2.35170 2.37080 2.39405 2.40392 2.41480 2.42216 2.44005 2.44214 2.44937 2.47537 2.50299 2.50681 2.51611 2.52129 2.53117 2.53690 2.54846 2.56186 2.56789 2.58364 2.59339 2.61077 2.63157 2.65498 2.65937 2.68035 2.69616 2.69986 2.70326 2.70876 2.71498 2.72893 2.73018 2.73938 2.74431 2.74724 2.75374 2.76665 2.77214 2.77896 2.79174 2.79527 2.79900 2.80301 2.81796 2.82035 2.82963 2.83098 2.84560 2.85034 2.85582 2.85992 2.86650 2.87750 2.88158 2.90176 2.90719 2.91462 2.94664 2.95730 2.98108 2.99335 3.01223 3.01927 3.03609 3.05493 3.05760 3.07309 3.08228 3.09023 3.11227 3.12022 3.14518 3.15814 3.17344 3.18165 3.20948 3.23492 3.24180 3.24439 3.28148 3.29852 3.32761 3.35312 3.36368 3.37480 3.40784 3.43801 3.45646 3.48182 3.52039 3.55151 3.57840 3.58507 3.60589 3.64286 3.66045 3.67015 3.70905 3.74908 3.75756 3.77389 3.78793 3.78919 3.79053 3.79850 3.80321 3.80816 3.81174 3.81576 3.82885 3.83865 3.86711 3.95443 3.96497 3.98218 3.98267 3.99162 3.99936 4.00779 4.01314 4.02858 4.05843 4.06969 4.09960 4.10598 4.12224 4.12854 4.14177 4.19992 4.30922 4.43227 4.44141 4.50932 4.51415 4.66357 4.83729 4.84167 4.89455 4.91057 4.94192 4.96379 5.01184 5.03473 5.06110 5.08436 5.10610 5.11847 5.16694 5.17841 5.21318 5.25787 5.31936 5.37998 5.41396 5.72679 5.77135 5.85619 6.29583 6.35134 6.35837 6.37720 6.40409 6.50225 6.52735 6.72260 6.78086 8.22681 17.40440 17.44687 17.55206 23.58397 23.62286 23.81188 23.81990 23.86836 23.91332 23.91947 23.92598 23.93708 23.97214 23.99544 24.03764 24.06605 24.16709 35.53899 35.56484 35.68465 35.70137 49.87843 49.91664 49.92853 49.97378 49.98663 66.74770 66.78666 66.81669 189.35766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.719575 -0.131826 -0.061900 -0.043970 -0.073449 -0.084540 -0.250724 -0.160285 -0.150112 0.216242 0.030011 0.144972 -0.146171 -0.888291 0.367907 0.116925 -0.329876 -0.405747 0.392795 -0.295470 -0.146246 -0.406635 -0.951736 0.210235 0.128238 -0.271760 -0.241230 0.225271 0.218999 0.230204 0.323942 0.181641 0.192110 0.189183 0.192672 0.194712 0.192546 0.190073 0.188609 0.193105 -0.00000 1.27701694e+00 -1.62908538e+00 3.34937528e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2459 -4.1407 8.5133 10.0078 -138.1310 -135.5399 -177.6533 -8.4115 -7.5315 -5.7386 12.3104 14.9015 -27.2119 -8.4115 -7.5315 -5.7386 -3.3905 22.8287 111.5917 47.7948 13.4954 -7.8980 18.4039 -9.3897 17.0066 11.9714 -5148.4355 -2855.2560 -1922.4217 -381.6060 115.9975 128.7196 -65.7671 -36.5314 -99.2847 -1125.1722 -1358.7704 -782.2299 -1.0598 -104.8098 36.2907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.5763381 6.854E-9 6.858E-6 12.8697987,4.7879982,-17.6577969,-6.2121076,-2.7204252,-10.0203768 C01 [X(C14H13F3N4O5S1)] 1.6516009 -0.61209 3.5214438 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-0.000007743 -0.000001230 -0.000001247 0.000003578 -0.000004566 -0.000002203 -0.000000119 -0.000005483 -0.000001674 0.000000500 0.000004136 0.000000555 0.000004567 0.000002428 0.000001262 0.000000965 0.000000789 -0.000003149 0.000004100 0.000002296 0.000000754 0.000003850 -0.000001680 -0.000000645 -0.000004262 -0.000006749 -0.000006138 -0.000005965 -0.000005368 -0.000001704 -0.000001857 0.000001319 0.000001578 -0.000004579 0.000000136 0.000002223 -0.000007619 0.000001300 0.000002650 -0.000006457 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,1.8665,-.6347;3.1149,.9288,1.5928;1.3717,3.6194,.9899;2.7097,2.8409,-.569;-1.0574,2.3784,-.2736;.5555,1.4101,-1.9923;.2076,-2.0336,-2.628;-2.3371,-2.1664,2.3942;-4.0567,.1306,-1.1219;.6341,.631,.418;-2.0015,-.7368,-1.3228;-1.0329,-1.8984,.5112;-3.2287,-1.0085,.6992;1.7191,-.2447,.0992;1.5692,-1.2887,-.8311;2.9612,-.0825,.7073;.1859,.7472,1.8304;1.4584,3.2824,-.3162;2.662,-2.1033,-1.144;.2702,-1.5746,-1.5019;4.0406,-.9033,.4331;3.8844,-1.9193,-.507;-1.0134,-1.3706,-.7149;-2.1765,-1.6907,1.1668;-3.0848,-.5606,-.5415;-1.2579,-2.927,2.9966;-5.2663,.4031,-.3706;.7657,1.484,2.384;.3149,-.2344,2.2802;-.8713,1.0029,1.8463;1.1983,4.1252,-.9593;2.5331,-2.8977,-1.8679;4.9816,-.7296,.94;4.7202,-2.5676,-.7385;-1.056,-3.8231,2.41;-1.6273,-3.1941,3.9837;-.3608,-2.3143,3.0782;-5.0341,.989,.5186;-5.7595,-.5293,-.0955;-5.8907,.9769,-1.0513; Gaussian 16 GINC-CIBELES2-308 APULGAR Optimization triafamone CONF21 water EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,1.8665,-.6347;3.1149,.9288,1.5928;1.3717,3.6194,.9899;2.7097,2.8409,-.569;-1.0574,2.3784,-.2736;.5555,1.4101,-1.9923;.2076,-2.0336,-2.628;-2.3371,-2.1664,2.3942;-4.0567,.1306,-1.1219;.6341,.631,.418;-2.0015,-.7368,-1.3228;-1.0329,-1.8984,.5112;-3.2287,-1.0085,.6992;1.7191,-.2447,.0992;1.5692,-1.2887,-.8311;2.9612,-.0825,.7073;.1859,.7472,1.8304;1.4584,3.2824,-.3162;2.662,-2.1033,-1.144;.2702,-1.5746,-1.5019;4.0406,-.9033,.4331;3.8844,-1.9193,-.507;-1.0134,-1.3706,-.7149;-2.1765,-1.6907,1.1668;-3.0848,-.5606,-.5415;-1.2579,-2.927,2.9966;-5.2663,.4031,-.3706;.7657,1.484,2.384;.3149,-.2344,2.2802;-.8713,1.0029,1.8463;1.1983,4.1252,-.9593;2.5331,-2.8977,-1.8679;4.9816,-.7296,.94;4.7202,-2.5676,-.7385;-1.056,-3.8231,2.41;-1.6273,-3.1941,3.9837;-.3608,-2.3143,3.0782;-5.0341,.989,.5186;-5.7595,-.5293,-.0955;-5.8907,.9769,-1.0513; Optimization triafamone CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/triafamone/water/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4613 1.4619 1.6651 1.8803 1.353 1.3517 1.3508 1.2176 1.3262 1.4512 1.3264 1.4497 1.4302 1.4863 1.322 1.3473 1.335 1.3344 1.3384 1.3269 1.4064 1.3925 1.3984 1.4897 1.3835 1.0889 1.0874 1.0879 1.0916 1.3907 1.0824 1.5194 1.393 1.0829 1.0828 1.0899 1.0873 1.0895 1.09 1.09 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3109 107.7726 105.593 108.1106 105.3703 108.0507 118.8218 118.8532 118.8527 118.3931 119.237 113.3913 113.7192 114.4225 121.4104 120.5312 118.0585 119.8122 122.2243 117.9621 118.307 118.9857 122.7046 112.0522 106.6641 108.9858 109.7178 110.5497 108.7467 108.098 108.1311 109.2776 108.7667 111.1953 111.2701 120.4867 118.9525 120.5361 122.2468 119.0971 118.5297 118.6236 119.344 122.0251 120.2757 120.092 119.6322 126.9388 117.2307 115.7863 120.1819 114.2638 125.5512 113.8023 120.3721 125.8255 110.2008 104.6525 110.4095 110.4589 110.4952 110.4841 110.2415 110.3369 104.7086 110.5076 110.446 110.4618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 165.5302 -35.7657 32.7643 -168.5316 -80.8073 77.8968 59.295 176.8862 -61.8539 -171.191 -53.5999 67.6601 -55.8087 61.7825 -176.9576 -0.8242 179.7693 -61.5197 179.7186 60.8224 -179.0323 0.8945 60.8782 -61.4582 179.6767 -79.0004 100.9659 122.4773 -57.5564 -72.8492 167.0692 49.8266 85.7715 -34.3101 -151.5527 4.555 -177.9809 176.9368 -2.9854 -2.7432 179.761 179.648 -1.017 -178.3485 2.2821 179.9783 -0.1043 178.3233 -2.1243 -1.6437 177.9086 -0.64 179.972 179.3273 -0.0606 2.2929 -179.5077 -177.2784 0.9211 148.8829 -35.2428 -31.5568 144.3175 -178.2575 0.7827 1.1265 -179.8333 -1.2138 178.6631 -179.3846 0.4924 -49.4156 128.3336 134.5776 -47.6733 -0.481 179.6415 -179.4941 0.6284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00185 0.00439 0.00488 0.00506 0.00963 0.01111 0.01410 0.01447 0.01499 0.01588 0.01739 0.01779 0.01907 0.02216 0.02316 0.02433 0.02555 0.02742 0.02803 0.03424 0.03529 0.04227 0.05791 0.05913 0.05974 0.06054 0.06557 0.07063 0.08158 0.08187 0.08190 0.08293 0.08297 0.09055 0.09671 0.10597 0.11152 0.11640 0.12048 0.12199 0.12503 0.12613 0.12793 0.14295 0.15772 0.16290 0.16934 0.17357 0.17917 0.18112 0.18291 0.18549 0.18619 0.18746 0.18883 0.18901 0.18944 0.19165 0.19820 0.20091 0.20665 0.21548 0.22374 0.22562 0.22660 0.23881 0.24152 0.24939 0.26295 0.27594 0.27869 0.29251 0.30176 0.31435 0.31536 0.31797 0.32693 0.32935 0.33379 0.34142 0.34145 0.34279 0.34329 0.34630 0.34697 0.34792 0.35151 0.35545 0.35649 0.35699 0.36036 0.36113 0.36330 0.36778 0.38223 0.38696 0.40608 0.42298 0.43694 0.44068 0.44506 0.45889 0.47138 0.51067 0.51366 0.53571 0.55247 0.56795 0.58192 0.58697 0.63270 0.78728 0.83900 Angle between quadratic step and forces= 73.62 degrees. 1 2 0.00031887 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.76145 2.76265 3.14657 3.55329 2.55677 2.55428 2.55264 2.30098 2.50608 2.74235 2.50645 2.73963 2.70272 2.80873 2.49816 2.54594 2.52271 2.52162 2.52916 2.50749 2.65776 2.63137 2.64265 2.81513 2.61436 2.05765 2.05484 2.05577 2.06274 2.62799 2.04545 2.87129 2.63236 2.04637 2.04616 2.05959 2.05475 2.05882 2.05974 2.05983 2.05478 2.11727 1.88099 1.84295 1.88689 1.83906 1.88584 2.07383 2.07438 2.07437 2.06635 2.08108 1.97905 1.98477 1.99705 2.11901 2.10367 2.06051 2.09112 2.13322 2.05883 2.06485 2.07669 2.14160 1.95568 1.86164 1.90216 1.91494 1.92946 1.89799 1.88667 1.88724 1.90725 1.89834 1.94072 1.94203 2.10289 2.07611 2.10375 2.13361 2.07864 2.06873 2.07037 2.08295 2.12974 2.09921 2.09600 2.08798 2.21550 2.04606 2.02085 2.09757 1.99428 2.19128 1.98623 2.10089 2.19607 1.92337 1.82653 1.92701 1.92787 1.92850 1.92831 1.92408 1.92574 1.82751 1.92872 1.92765 1.92792 2.88905 -0.62423 0.57185 -2.94143 -1.41035 1.35956 1.03489 3.08725 -1.07955 -2.98785 -0.93549 1.18089 -0.97404 1.07831 -3.08849 -0.01438 3.13757 -1.07372 3.13668 1.06155 -3.12470 0.01561 1.06252 -1.07265 3.13595 -1.37882 1.76219 2.13763 -1.00455 -1.27146 2.91591 0.86964 1.49699 -0.59882 -2.64509 0.07950 -3.10635 3.08813 -0.05210 -0.04788 3.13742 3.13545 -0.01775 -3.11277 0.03983 3.14121 -0.00182 3.11233 -0.03708 -0.02869 3.10509 -0.01117 3.14110 3.12985 -0.00106 0.04002 -3.13300 -3.09409 0.01608 2.59850 -0.61510 -0.55077 2.51881 -3.11118 0.01366 0.01966 -3.13868 -0.02119 3.11826 -3.13085 0.00859 -0.86246 2.23984 2.34882 -0.83206 -0.00839 3.13534 -3.13276 0.01097 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00007 -0.00002 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00007 0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00008 -0.00008 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00007 -0.00011 -0.00009 -0.00016 -0.00014 -0.00008 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00043 -0.00052 0.00085 0.00084 0.00085 0.00000 0.00007 0.00007 0.00007 0.00007 0.00009 0.00006 0.00005 0.00002 -0.00028 -0.00031 -0.00029 -0.00025 -0.00027 -0.00025 -0.00011 -0.00014 0.00016 0.00009 -0.00003 0.00000 0.00011 0.00021 -0.00013 -0.00023 -0.00002 0.00006 -0.00002 0.00004 0.00001 0.00006 -0.00003 0.00003 -0.00006 -0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00004 -0.00011 0.00001 -0.00006 0.00004 0.00001 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00019 0.00016 0.00025 0.00022 0.00002 -0.00002 0.00006 0.00002 0.00001 -0.00001 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00007 -0.00002 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00007 0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00008 -0.00008 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00007 -0.00011 -0.00009 -0.00016 -0.00014 -0.00008 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00043 -0.00052 0.00085 0.00084 0.00085 0.00000 0.00007 0.00007 0.00007 0.00007 0.00009 0.00006 0.00005 0.00002 -0.00028 -0.00031 -0.00029 -0.00025 -0.00027 -0.00025 -0.00011 -0.00014 0.00016 0.00009 -0.00003 0.00000 0.00011 0.00021 -0.00013 -0.00023 -0.00002 0.00006 -0.00002 0.00004 0.00001 0.00006 -0.00003 0.00003 -0.00006 -0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00004 -0.00011 0.00001 -0.00006 0.00004 0.00001 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00019 0.00016 0.00025 0.00022 0.00002 -0.00002 0.00006 0.00002 2.76146 2.76264 3.14647 3.55328 2.55676 2.55429 2.55264 2.30099 2.50607 2.74236 2.50644 2.73962 2.70277 2.80873 2.49817 2.54593 2.52270 2.52166 2.52914 2.50751 2.65776 2.63137 2.64266 2.81512 2.61436 2.05766 2.05483 2.05578 2.06274 2.62798 2.04545 2.87130 2.63237 2.04637 2.04617 2.05958 2.05475 2.05882 2.05974 2.05983 2.05478 2.11729 1.88102 1.84288 1.88687 1.83911 1.88582 2.07384 2.07439 2.07439 2.06639 2.08103 1.97905 1.98478 1.99706 2.11898 2.10368 2.06053 2.09112 2.13321 2.05883 2.06488 2.07669 2.14157 1.95567 1.86165 1.90216 1.91496 1.92946 1.89797 1.88660 1.88728 1.90728 1.89833 1.94075 1.94202 2.10288 2.07612 2.10376 2.13361 2.07864 2.06873 2.07039 2.08296 2.12971 2.09921 2.09601 2.08796 2.21550 2.04614 2.02077 2.09757 1.99430 2.19127 1.98624 2.10087 2.19607 1.92340 1.82653 1.92698 1.92787 1.92850 1.92832 1.92406 1.92575 1.82751 1.92872 1.92765 1.92791 2.88896 -0.62430 0.57173 -2.94153 -1.41051 1.35942 1.03482 3.08715 -1.07964 -2.98792 -0.93559 1.18081 -0.97412 1.07821 -3.08857 -0.01481 3.13705 -1.07287 3.13752 1.06240 -3.12470 0.01568 1.06259 -1.07258 3.13602 -1.37872 1.76225 2.13768 -1.00453 -1.27174 2.91560 0.86935 1.49675 -0.59909 -2.64535 0.07939 -3.10649 3.08829 -0.05201 -0.04791 3.13742 3.13556 -0.01754 -3.11290 0.03960 3.14120 -0.00176 3.11231 -0.03704 -0.02868 3.10515 -0.01120 3.14113 3.12979 -0.00106 0.04001 -3.13301 -3.09415 0.01602 2.59846 -0.61521 -0.55076 2.51876 -3.11114 0.01367 0.01965 -3.13873 -0.02119 3.11829 -3.13086 0.00862 -0.86228 2.24000 2.34907 -0.83183 -0.00838 3.13532 -3.13271 0.01099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001307 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.652747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4613 1.4619 1.6651 1.8803 1.353 1.3517 1.3508 1.2176 1.3262 1.4512 1.3264 1.4497 1.4302 1.4863 1.322 1.3473 1.335 1.3344 1.3384 1.3269 1.4064 1.3925 1.3984 1.4897 1.3835 1.0889 1.0874 1.0879 1.0916 1.3907 1.0824 1.5194 1.393 1.0829 1.0828 1.0899 1.0873 1.0895 1.09 1.09 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3109 107.7726 105.593 108.1106 105.3703 108.0507 118.8218 118.8532 118.8527 118.3931 119.237 113.3913 113.7192 114.4225 121.4104 120.5312 118.0585 119.8122 122.2243 117.9621 118.307 118.9857 122.7046 112.0522 106.6641 108.9858 109.7178 110.5497 108.7467 108.098 108.1311 109.2776 108.7667 111.1953 111.2701 120.4867 118.9525 120.5361 122.2468 119.0971 118.5297 118.6236 119.344 122.0251 120.2757 120.092 119.6322 126.9388 117.2307 115.7863 120.1819 114.2638 125.5512 113.8023 120.3721 125.8255 110.2008 104.6525 110.4095 110.4589 110.4952 110.4841 110.2415 110.3369 104.7086 110.5076 110.446 110.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 165.5302 -35.7657 32.7643 -168.5316 -80.8073 77.8968 59.295 176.8862 -61.8539 -171.191 -53.5999 67.6601 -55.8087 61.7825 -176.9576 -0.8242 179.7693 -61.5197 179.7186 60.8224 -179.0323 0.8945 60.8782 -61.4582 179.6767 -79.0004 100.9659 122.4773 -57.5564 -72.8492 167.0692 49.8266 85.7715 -34.3101 -151.5527 4.555 -177.9809 176.9368 -2.9854 -2.7432 179.761 179.648 -1.017 -178.3485 2.2821 179.9783 -0.1043 178.3233 -2.1243 -1.6437 177.9086 -0.64 179.972 179.3273 -0.0606 2.2929 -179.5077 -177.2784 0.9211 148.8829 -35.2428 -31.5568 144.3175 -178.2575 0.7827 1.1265 -179.8333 -1.2138 178.6631 -179.3846 0.4924 -49.4156 128.3336 134.5776 -47.6733 -0.481 179.6415 -179.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3040.4790538880 40 40 40 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 -0.0552299871 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.738339 0.000000 2.634703 3.262098 0.000000 2.634593 2.914395 2.196922 0.000000 1.461295 4.795093 3.006213 3.806871 0.000000 1.461933 4.431195 3.800135 2.951883 2.548144 0.000000 4.380344 5.919737 6.811840 5.853254 5.158462 3.519157 0.000000 5.674342 6.320363 7.014536 7.702235 5.423176 6.356161 5.631707 0.000000 4.680641 7.709580 6.789612 7.309918 3.842875 4.864843 5.013660 4.538315 0.000000 1.665094 2.760932 3.130765 3.188387 2.528504 2.534399 4.069456 4.534240 4.962411 0.000000 3.518160 6.119792 5.975238 5.963466 3.420022 3.405203 2.874979 3.996600 2.239789 3.442062 0.000000 4.143236 5.134935 6.038055 6.134751 4.348325 4.442639 3.378115 2.306212 3.990837 3.030808 2.377151 0.000000 4.715449 6.692726 6.531941 7.189638 4.139124 5.235865 4.891789 2.238012 2.302087 4.205788 2.380860 2.376677 0.000000 2.667665 2.357170 3.980617 3.308894 3.837795 2.909812 3.594767 5.041098 5.915321 1.430217 4.013299 3.236973 5.042191 0.000000 3.420670 3.630718 5.238822 4.292255 4.545140 3.108075 2.374344 5.141248 5.809456 2.473900 3.646389 2.990746 5.043838 1.406424 0.000000 3.589016 1.352983 4.038656 3.199836 4.813298 3.912010 4.744797 5.938002 7.255452 2.451097 5.401593 4.391893 6.258742 1.392459 2.399857 0.000000 2.708384 2.944164 3.219084 4.063294 2.938356 3.897362 5.254559 3.895202 5.205353 1.486314 4.114530 3.197655 4.002700 2.516185 3.625181 3.106694 0.000000 1.880320 3.453650 1.351668 1.350799 2.673605 2.670221 5.930334 7.172307 6.403005 2.872007 5.397917 5.807933 6.435195 3.561039 4.601410 3.824797 3.557326 0.000000 4.666383 4.109650 6.242444 4.977769 5.888788 4.183473 2.868961 6.124889 7.080367 3.745492 4.862849 4.053912 6.268682 2.426779 1.398433 2.756908 4.806575 5.580329 0.000000 3.548743 4.892542 5.865214 5.130147 4.347179 3.038200 1.217627 4.725274 4.666259 2.946787 2.427844 2.419815 4.172245 2.536071 1.489703 3.787957 4.062278 5.138922 2.475569 0.000000 4.804532 2.357675 5.280894 4.098126 6.103996 4.835351 5.033793 6.790888 8.309760 3.736040 6.294195 5.170752 7.274880 2.436106 2.802554 1.383459 4.419798 4.974889 2.414057 4.290771 0.000000 5.240698 3.621241 6.263536 4.903407 6.553394 4.936933 4.246222 6.869203 8.224442 4.233692 6.058683 5.021724 7.271939 2.803692 2.421338 2.387627 5.123705 5.742825 1.390670 3.764505 1.392984 0.000000 3.480486 5.258811 5.787497 5.623091 3.775155 3.438841 2.364448 3.471604 3.417735 2.829165 1.321968 1.334961 2.652981 3.065388 2.586504 4.413474 3.521571 5.283827 3.772204 1.519421 5.203694 4.932839 0.000000 4.674293 5.919597 6.388943 6.886443 4.459277 5.201811 4.494648 1.326159 3.477151 3.721631 2.671832 1.334385 1.338375 4.290190 4.264168 5.403001 3.458971 6.335876 5.377791 3.622363 6.309476 6.291914 2.235132 0.000000 4.135907 6.723781 6.299060 6.719141 3.580481 4.386366 4.166948 3.428712 1.326354 4.021323 1.347252 2.666060 1.326907 4.856666 4.719510 6.192061 4.246593 5.954799 5.980686 3.634075 7.199842 7.100513 2.230886 2.240639 0.000000 6.202921 5.996615 7.334682 7.856482 6.235558 6.854822 5.880647 1.451190 5.843271 4.784170 4.899697 2.699251 3.583625 4.944899 5.032676 5.579632 4.116323 7.543853 5.760984 4.939708 6.224209 6.303543 4.032010 2.391696 4.631976 0.000000 5.725589 8.624136 7.500651 8.342607 4.650413 6.126765 6.402900 4.777748 1.449750 5.957298 3.586782 4.898540 2.699817 7.031054 7.056809 8.311994 5.889817 7.315394 8.350932 5.986958 9.432409 9.441822 4.620781 4.036686 2.390989 6.204399 0.000000 3.084115 2.540193 2.621242 3.786907 3.344715 4.382045 6.148612 4.790966 6.113810 2.147093 5.131257 4.264211 5.000672 3.019518 4.320964 3.175713 1.088864 3.317434 5.376951 4.970046 4.497750 5.446717 4.573508 4.496333 5.250283 4.891552 6.718808 0.000000 3.593438 3.108945 4.199256 4.828105 3.902827 4.584410 5.228654 3.283102 5.551364 2.078081 4.312681 2.777574 3.956710 2.593919 3.516401 3.082157 1.087373 4.518497 4.552680 4.012792 4.211871 4.832087 3.467767 3.093091 4.430103 3.199535 6.211508 1.779590 0.000000 2.861334 3.994936 3.551217 4.694239 2.533948 4.115430 5.513952 3.534562 4.440405 2.108236 3.787699 3.197820 3.304327 3.364340 4.286749 4.142869 1.087867 3.911557 5.574470 4.376878 5.455027 6.057592 3.494698 3.069281 3.611813 4.112960 4.958873 1.789043 1.768100 0.000000 2.466236 4.516990 2.021228 2.021366 2.934243 2.975221 6.457311 7.958026 6.602883 3.797997 5.831770 6.589743 6.978852 4.526314 5.428147 4.857002 4.496519 1.091553 6.400836 5.800325 5.941628 6.629899 5.929164 7.052268 6.362096 8.450795 7.482820 4.282657 5.502816 4.680170 0.000000 5.419662 5.192014 7.210295 5.886378 6.578085 4.741712 2.594666 6.513048 7.290600 4.613375 5.052649 4.401751 6.584659 3.401554 2.143061 3.839269 5.698372 6.461911 1.082407 2.646772 3.397685 2.152944 4.029807 5.731167 6.227556 6.167360 8.600463 6.356214 5.405569 6.371797 7.206091 0.000000 5.611285 2.580958 5.652243 4.493036 6.899466 5.724309 6.100940 7.598856 9.310292 4.585195 7.340524 6.142028 8.218546 3.403847 3.885065 2.134232 5.096276 5.485223 3.407428 5.373489 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5.478319 8.415536 8.804404 10.792704 10.695423 6.264950 6.388764 6.511881 1.791258 0.000000 6.231371 9.385783 7.993237 8.813243 5.092088 6.528854 6.981284 5.863385 2.021035 6.697132 4.258650 5.857111 3.753928 7.792535 7.799430 9.086797 6.729168 7.737187 9.090877 6.683490 10.216037 10.209620 5.423232 5.082433 3.239838 7.286108 1.087342 7.507742 7.146630 5.795701 7.757213 9.308023 11.184051 11.191611 7.641614 7.805401 7.646157 1.788393 1.788606 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 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0.2554810 0.1620447 0.1359966 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= 680 RedAO= T EigKep= 1.44D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57633808101 -1834.57633808090 0.000000000113 -1834.57633808 2 1.828868065259e+03 -1.039836422648e+04 3.694483540423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12411 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 2.37D+02 5.60D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 6.24D+01 9.42D-01. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 7.07D-01 1.18D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 6.02D-03 6.35D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.24D-05 4.86D-04. 113 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.52D-08 1.53D-05. 60 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 7.79D-11 5.16D-07. 4 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 1.09D-13 2.90D-08. 2 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 8.97D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 779 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.342 -58.679 322.539 10.054 4.097 326.055 354.498 -58.971 337.138 13.221 7.513 365.020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140253.500S 2022-06-15T05:41:12.000 -89.09880 -24.73299 -24.73297 -24.71276 -19.18711 -19.18629 -19.15739 -19.15704 -19.15133 -14.39004 -14.33657 -14.33640 -14.33623 -10.38714 -10.32937 -10.32788 -10.30050 -10.28455 -10.28451 -10.25486 -10.22320 -10.22264 -10.21848 -10.21132 -10.20271 -10.19978 -10.19921 -8.16098 -6.12364 -6.12352 -6.12174 -1.30649 -1.25270 -1.24759 -1.15939 -1.12522 -1.11176 -1.08497 -1.05119 -1.02579 -0.98273 -0.92847 -0.91596 -0.88810 -0.80111 -0.78370 -0.77092 -0.75634 -0.74806 -0.72703 -0.71953 -0.68106 -0.65904 -0.64512 -0.63105 -0.60949 -0.60170 -0.59673 -0.59534 -0.58429 -0.56437 -0.55142 -0.54457 -0.52974 -0.52225 -0.52038 -0.51663 -0.49716 -0.49574 -0.49025 -0.48551 -0.48222 -0.47917 -0.47338 -0.46922 -0.45044 -0.44992 -0.44772 -0.44514 -0.43860 -0.43383 -0.42955 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3.70905 3.74908 3.75756 3.77389 3.78793 3.78919 3.79053 3.79850 3.80321 3.80816 3.81174 3.81576 3.82885 3.83865 3.86711 3.95443 3.96497 3.98218 3.98267 3.99162 3.99936 4.00779 4.01314 4.02858 4.05843 4.06969 4.09960 4.10598 4.12224 4.12854 4.14177 4.19992 4.30922 4.43227 4.44141 4.50932 4.51415 4.66357 4.83729 4.84167 4.89455 4.91057 4.94192 4.96379 5.01184 5.03473 5.06110 5.08436 5.10610 5.11847 5.16694 5.17841 5.21318 5.25787 5.31936 5.37998 5.41396 5.72679 5.77135 5.85619 6.29583 6.35134 6.35837 6.37720 6.40409 6.50225 6.52735 6.72260 6.78086 8.22681 17.40440 17.44687 17.55206 23.58397 23.62286 23.81188 23.81990 23.86836 23.91332 23.91947 23.92598 23.93708 23.97214 23.99544 24.03764 24.06605 24.16709 35.53899 35.56484 35.68465 35.70137 49.87843 49.91664 49.92853 49.97378 49.98663 66.74770 66.78666 66.81669 189.35766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.719575 -0.131826 -0.061900 -0.043970 -0.073449 -0.084540 -0.250724 -0.160285 -0.150112 0.216242 0.030011 0.144972 -0.146171 -0.888291 0.367907 0.116925 -0.329876 -0.405747 0.392795 -0.295470 -0.146246 -0.406635 -0.951736 0.210235 0.128238 -0.271760 -0.241230 0.225271 0.218999 0.230204 0.323941 0.181641 0.192110 0.189184 0.192672 0.194712 0.192546 0.190073 0.188609 0.193105 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S F F F O O O O O N N N N C C C C C C C C C C C C C C 0.719575 -0.131826 -0.061900 -0.043970 -0.073449 -0.084540 -0.250724 -0.160285 -0.150112 0.216242 0.030011 0.144972 -0.146171 -0.888291 0.367907 0.116925 0.344597 -0.081805 0.574437 -0.295470 0.045864 -0.217451 -0.951736 0.210235 0.128238 0.308170 0.330557 -0.00000 1.27701680e+00 -1.62908527e+00 3.34937530e+00 3.44341966e+02 -5.86790786e+01 3.22539155e+02 1.00543695e+01 4.09748339e+00 3.26055213e+02 -5.8413 -3.5916 0.0007 0.0011 0.0013 5.5625 25.2702 30.9444 36.8193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7959 30.8421 36.5481 49.1471 62.0359 63.4604 87.4832 98.6831 100.6086 112.0724 132.4336 137.4076 145.7204 177.4956 183.6516 192.7214 193.6093 206.5473 210.6655 221.5314 238.6925 244.5065 254.6968 275.5040 295.1259 301.3285 310.2236 338.3030 353.0286 371.7514 400.7257 426.8931 445.8272 469.6519 501.5673 513.6223 520.0628 540.6638 558.6907 572.5166 585.2338 592.4400 602.1915 660.5017 702.4716 706.1973 760.5430 763.1769 776.6642 791.2355 826.1922 834.8152 853.7842 885.3009 925.8558 935.3756 946.9453 1000.1957 1008.2401 1015.7072 1046.5184 1065.4295 1072.8552 1091.9869 1103.0187 1116.5311 1123.6114 1146.2975 1169.6695 1170.0678 1174.4125 1192.7099 1204.6319 1218.1925 1254.5357 1257.6105 1270.7273 1276.4281 1288.4242 1319.9080 1333.1619 1345.8339 1347.6234 1401.3997 1424.1167 1457.2277 1475.2053 1475.5740 1476.1185 1476.5245 1481.0685 1485.9537 1489.1158 1495.0330 1497.5303 1512.4528 1562.8427 1585.3969 1610.5883 1634.2760 1706.9010 3060.1677 3064.0973 3075.9558 3121.1465 3145.2260 3150.3163 3158.5476 3169.7250 3170.0169 3176.7125 3195.6994 3207.1033 3213.6173 6.6236 6.4981 10.8135 8.4155 5.9335 7.1250 7.1253 5.0223 3.4021 3.7349 4.3758 4.9852 2.7013 2.3491 1.7871 1.7806 6.0999 3.8339 2.5545 4.8472 6.0035 2.9518 3.1552 4.7081 4.3507 13.4218 7.9732 5.8829 8.2087 6.6658 9.4114 9.0743 9.6086 5.9248 6.5070 7.0724 11.3490 6.6596 5.9320 7.5331 5.3118 9.7168 7.4256 7.2135 5.3918 8.1433 2.9522 11.1762 3.9217 3.7363 6.5218 4.5007 8.1687 4.1721 7.4381 1.6295 4.9836 13.5523 1.3429 7.9438 7.0612 9.1736 7.3843 3.4231 2.4851 7.3239 4.7114 1.3251 1.3347 1.2791 1.4652 1.3437 1.5390 1.6572 3.5712 6.9889 8.3031 3.3073 3.1742 1.3158 8.4646 1.1556 5.2233 3.8165 3.3593 1.1785 1.0807 1.0456 1.0563 1.0648 1.0968 2.5073 1.3428 2.0279 1.2544 1.8487 9.8727 10.7479 7.1005 7.2344 12.8245 1.0291 1.0289 1.0321 1.0904 1.1094 1.1089 1.1068 1.1074 1.1074 1.1044 1.0889 1.0925 1.0978 0.0024 0.0036 0.0085 0.0120 0.0135 0.0169 0.0321 0.0288 0.0203 0.0276 0.0452 0.0555 0.0338 0.0436 0.0355 0.0390 0.1347 0.0964 0.0668 0.1402 0.2015 0.1040 0.1206 0.2105 0.2233 0.7180 0.4521 0.3967 0.6028 0.5428 0.8904 0.9743 1.1252 0.7700 0.9645 1.0993 1.8085 1.1470 1.0909 1.4548 1.0719 2.0094 1.5865 1.8542 1.5676 2.3928 1.0061 3.8353 1.3938 1.3782 2.6229 1.8480 3.5083 1.9266 3.7566 0.8400 2.6330 7.9879 0.8043 4.8286 4.5564 6.1354 5.0077 2.4050 1.7814 5.3794 3.5045 1.0259 1.0759 1.0318 1.1907 1.1262 1.3158 1.4490 3.3116 6.5126 7.8994 3.1748 3.1046 1.3506 8.8638 1.2332 5.5890 4.4161 4.0141 1.4745 1.3857 1.3414 1.3561 1.3677 1.4175 3.2619 1.7543 2.6705 1.6574 2.4916 14.2075 15.9167 10.8520 11.3842 22.0145 5.6780 5.6916 5.7533 6.2586 6.4659 6.4841 6.5057 6.5555 6.5566 6.5665 6.5518 6.6205 6.6797 1.9537 0.1540 0.2208 2.6137 2.5413 5.2171 2.7148 4.6720 1.9509 0.4357 26.5460 0.8996 0.9017 1.6394 6.0861 5.3050 8.2688 5.2999 5.5896 6.4411 1.9128 1.6004 8.6827 6.5551 7.9659 7.8611 2.1870 3.8375 8.2497 3.8588 4.0389 42.8231 37.4935 25.6824 196.9199 19.9558 73.2507 5.8475 21.4671 9.4590 1.5669 56.1901 8.3348 17.5626 19.8608 32.7485 11.2142 0.4232 18.8473 148.1937 157.1289 51.8321 12.0002 156.7428 50.0826 10.3472 38.9781 11.0769 0.7222 178.2339 92.2729 486.8967 309.0888 27.0287 121.2614 69.1988 228.4374 0.0415 10.1269 3.4434 14.2701 20.4469 7.8096 191.9316 120.2232 278.1861 317.3367 459.8425 251.5717 100.0388 4.5600 4.6938 1180.7346 302.6039 266.9264 22.8463 5.9395 18.0082 26.2573 16.9160 67.6304 151.0987 76.0997 70.3585 74.9962 251.8402 804.5315 863.9469 47.4330 79.5791 541.8090 31.8309 27.3257 26.8468 4.5339 19.8880 24.1229 5.3239 15.6128 10.8399 5.6822 1.9150 2.2105 0.7782 0.08 0.04 -0.02 -0.05 -0.06 0.08 0.13 0.04 -0.06 0.09 -0.11 -0.01 0.12 0.10 -0.02 0.05 0.02 -0.02 0.03 0.20 -0.04 0.05 -0.06 -0.01 -0.17 -0.10 0.01 0.01 0.06 -0.00 -0.07 0.02 0.01 0.03 0.04 -0.01 -0.06 -0.08 -0.00 -0.02 0.02 0.03 -0.02 0.05 0.01 -0.05 -0.04 0.06 -0.02 0.10 -0.01 0.13 -0.03 -0.05 -0.05 0.02 0.02 0.00 0.12 -0.02 -0.09 -0.07 0.08 -0.09 -0.04 0.06 -0.01 0.06 -0.01 0.01 -0.03 -0.01 -0.10 -0.05 0.00 0.12 -0.01 -0.02 -0.22 -0.20 -0.01 -0.07 0.18 -0.01 0.04 0.10 0.03 -0.06 0.04 -0.06 0.19 -0.05 -0.09 -0.06 0.04 0.01 -0.12 -0.12 0.11 -0.12 -0.07 0.08 0.17 -0.01 -0.02 0.15 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Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] 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 0 0 0 393.2338095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #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 triafamone CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 707 A 680 A 680 1090 707 104 104 3040.4790538880 40 40 40 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 -0.0552299871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738339 0.000000 2.634703 3.262098 0.000000 2.634593 2.914395 2.196922 0.000000 1.461295 4.795093 3.006213 3.806871 0.000000 1.461933 4.431195 3.800135 2.951883 2.548144 0.000000 4.380344 5.919737 6.811840 5.853254 5.158462 3.519157 0.000000 5.674342 6.320363 7.014536 7.702235 5.423176 6.356161 5.631707 0.000000 4.680641 7.709580 6.789612 7.309918 3.842875 4.864843 5.013660 4.538315 0.000000 1.665094 2.760932 3.130765 3.188387 2.528504 2.534399 4.069456 4.534240 4.962411 0.000000 3.518160 6.119792 5.975238 5.963466 3.420022 3.405203 2.874979 3.996600 2.239789 3.442062 0.000000 4.143236 5.134935 6.038055 6.134751 4.348325 4.442639 3.378115 2.306212 3.990837 3.030808 2.377151 0.000000 4.715449 6.692726 6.531941 7.189638 4.139124 5.235865 4.891789 2.238012 2.302087 4.205788 2.380860 2.376677 0.000000 2.667665 2.357170 3.980617 3.308894 3.837795 2.909812 3.594767 5.041098 5.915321 1.430217 4.013299 3.236973 5.042191 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0.2554810 0.1620447 0.1359966 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= 680 RedAO= T EigKep= 1.44D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57633808089 -1834.57633808 1 1.828868065392e+03 -1.039836422775e+04 3.694483541558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.28673 2.32120 2.35170 2.37080 2.39405 2.40392 2.41480 2.42216 2.44005 2.44214 2.44937 2.47537 2.50299 2.50681 2.51611 2.52129 2.53117 2.53690 2.54846 2.56186 2.56789 2.58364 2.59339 2.61077 2.63157 2.65498 2.65937 2.68035 2.69616 2.69986 2.70326 2.70876 2.71498 2.72893 2.73018 2.73938 2.74431 2.74724 2.75374 2.76665 2.77214 2.77896 2.79174 2.79527 2.79900 2.80301 2.81796 2.82035 2.82963 2.83098 2.84560 2.85034 2.85582 2.85992 2.86650 2.87750 2.88158 2.90176 2.90719 2.91462 2.94664 2.95730 2.98108 2.99335 3.01223 3.01927 3.03609 3.05493 3.05760 3.07309 3.08228 3.09023 3.11227 3.12022 3.14518 3.15814 3.17344 3.18165 3.20948 3.23492 3.24180 3.24439 3.28148 3.29852 3.32761 3.35312 3.36368 3.37480 3.40784 3.43801 3.45646 3.48182 3.52039 3.55151 3.57840 3.58507 3.60589 3.64286 3.66045 3.67015 3.70905 3.74908 3.75756 3.77389 3.78793 3.78919 3.79053 3.79850 3.80321 3.80816 3.81174 3.81576 3.82885 3.83865 3.86711 3.95443 3.96497 3.98218 3.98267 3.99162 3.99936 4.00779 4.01314 4.02858 4.05843 4.06969 4.09960 4.10598 4.12224 4.12854 4.14177 4.19992 4.30922 4.43227 4.44141 4.50932 4.51415 4.66357 4.83729 4.84167 4.89455 4.91057 4.94192 4.96379 5.01184 5.03473 5.06110 5.08436 5.10610 5.11847 5.16694 5.17841 5.21318 5.25787 5.31936 5.37998 5.41396 5.72679 5.77135 5.85619 6.29583 6.35134 6.35837 6.37720 6.40409 6.50225 6.52735 6.72260 6.78086 8.22681 17.40440 17.44687 17.55206 23.58397 23.62286 23.81188 23.81990 23.86836 23.91332 23.91947 23.92598 23.93708 23.97214 23.99544 24.03764 24.06605 24.16709 35.53899 35.56484 35.68465 35.70137 49.87843 49.91664 49.92853 49.97378 49.98663 66.74770 66.78666 66.81669 189.35766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.719575 -0.131826 -0.061900 -0.043970 -0.073450 -0.084540 -0.250724 -0.160285 -0.150112 0.216242 0.030011 0.144972 -0.146171 -0.888291 0.367907 0.116925 -0.329876 -0.405747 0.392795 -0.295470 -0.146246 -0.406635 -0.951736 0.210235 0.128238 -0.271760 -0.241230 0.225271 0.218999 0.230204 0.323941 0.181641 0.192110 0.189184 0.192672 0.194712 0.192546 0.190073 0.188609 0.193105 -0.00000 3.2459 -4.1407 8.5133 10.0078 -138.1310 -135.5399 -177.6533 -8.4115 -7.5315 -5.7386 12.3104 14.9015 -27.2119 -8.4115 -7.5315 -5.7386 -3.3905 22.8287 111.5917 47.7948 13.4954 -7.8980 18.4039 -9.3897 17.0066 11.9714 -5148.4355 -2855.2560 -1922.4217 -381.6060 115.9975 128.7196 -65.7671 -36.5314 -99.2847 -1125.1722 -1358.7704 -782.2299 -1.0598 -104.8098 36.2907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction triafamone CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5763381 RMSD=3.487e-09 Dipole=1.6516007,-0.6120899,3.5214439 Quadrupole=12.8697971,4.7879991,-17.6577963,-6.2121057,-2.7204246,-10.0203761 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2627834708 1.8665126603 -0.6346580018 0 3.1148618707 0.9288386286 1.5928055923 0 1.3717264787 3.6194278154 0.9899007719 0 2.7096833511 2.8409113764 -0.5690244618 0 -1.0574280896 2.378447022 -0.2736215377 0 0.5554612843 1.4101418275 -1.9923451273 0 0.2076350766 -2.0336090299 -2.6280027531 0 -2.3371166448 -2.1664240774 2.3942200162 0 -4.0566804024 0.1306389479 -1.1218725596 0 0.6341431345 0.631011862 0.4180371555 0 -2.0014703497 -0.7367670927 -1.3227992343 0 -1.0329454065 -1.8984035244 0.5111597384 0 -3.2286974132 -1.0085156036 0.6992193505 0 1.7190542114 -0.2446824826 0.0992127774 0 1.569204382 -1.2887456038 -0.8311123601 0 2.9611618302 -0.0825440649 0.7073435484 0 0.1859300214 0.7471525777 1.8303922946 0 1.4583585965 3.2824209647 -0.316211002 0 2.6619951978 -2.1033059985 -1.1440235383 0 0.2701703308 -1.5746137119 -1.5019354525 0 4.0405515163 -0.9033112752 0.4330829839 0 3.8844279215 -1.9192915244 -0.5070301595 0 -1.0133894467 -1.3705738488 -0.714864055 0 -2.1764528923 -1.6907256914 1.1667849355 0 -3.0847905391 -0.5605830125 -0.5414777073 0 -1.257932594 -2.9269972606 2.9965838859 0 -5.2663163155 0.4030508112 -0.3706417148 0 0.7657439417 1.4839881591 2.3840285882 0 0.3148729995 -0.2344031407 2.2801718941 0 -0.8713368722 1.0028646217 1.8462923615 0 1.1983301087 4.1251986469 -0.9593276264 0 2.5331375822 -2.8976590495 -1.8679051811 0 4.9815856756 -0.7296265935 0.9399796167 0 4.7202456214 -2.5675556071 -0.7385088923 0 -1.0560231025 -3.8231309224 2.410036719 0 -1.6273278927 -3.1941156274 3.9837358765 0 -0.3607556886 -2.3143053638 3.0781508006 0 -5.0340679842 0.9890078888 0.5185941678 0 -5.7594576616 -0.5292961766 -0.0955469193 0 -5.8906662188 0.9768608967 -1.0512600999 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,1.8665,-.6347;3.1149,.9288,1.5928;1.3717,3.6194,.9899;2.7097,2.8409,-.569;-1.0574,2.3784,-.2736;.5555,1.4101,-1.9923;.2076,-2.0336,-2.628;-2.3371,-2.1664,2.3942;-4.0567,.1306,-1.1219;.6341,.631,.418;-2.0015,-.7368,-1.3228;-1.0329,-1.8984,.5112;-3.2287,-1.0085,.6992;1.7191,-.2447,.0992;1.5692,-1.2887,-.8311;2.9612,-.0825,.7073;.1859,.7472,1.8304;1.4584,3.2824,-.3162;2.662,-2.1033,-1.144;.2702,-1.5746,-1.5019;4.0406,-.9033,.4331;3.8844,-1.9193,-.507;-1.0134,-1.3706,-.7149;-2.1765,-1.6907,1.1668;-3.0848,-.5606,-.5415;-1.2579,-2.927,2.9966;-5.2663,.4031,-.3706;.7657,1.484,2.384;.3149,-.2344,2.2802;-.8713,1.0029,1.8463;1.1983,4.1252,-.9593;2.5331,-2.8977,-1.8679;4.9816,-.7296,.94;4.7202,-2.5676,-.7385;-1.056,-3.8231,2.41;-1.6273,-3.1941,3.9837;-.3608,-2.3143,3.0782;-5.0341,.989,.5186;-5.7595,-.5293,-.0955;-5.8907,.9769,-1.0513; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #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 triafamone CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 707 A 680 A 680 1090 707 104 104 3040.4790538880 40 40 40 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 -0.0552299871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738339 0.000000 2.634703 3.262098 0.000000 2.634593 2.914395 2.196922 0.000000 1.461295 4.795093 3.006213 3.806871 0.000000 1.461933 4.431195 3.800135 2.951883 2.548144 0.000000 4.380344 5.919737 6.811840 5.853254 5.158462 3.519157 0.000000 5.674342 6.320363 7.014536 7.702235 5.423176 6.356161 5.631707 0.000000 4.680641 7.709580 6.789612 7.309918 3.842875 4.864843 5.013660 4.538315 0.000000 1.665094 2.760932 3.130765 3.188387 2.528504 2.534399 4.069456 4.534240 4.962411 0.000000 3.518160 6.119792 5.975238 5.963466 3.420022 3.405203 2.874979 3.996600 2.239789 3.442062 0.000000 4.143236 5.134935 6.038055 6.134751 4.348325 4.442639 3.378115 2.306212 3.990837 3.030808 2.377151 0.000000 4.715449 6.692726 6.531941 7.189638 4.139124 5.235865 4.891789 2.238012 2.302087 4.205788 2.380860 2.376677 0.000000 2.667665 2.357170 3.980617 3.308894 3.837795 2.909812 3.594767 5.041098 5.915321 1.430217 4.013299 3.236973 5.042191 0.000000 3.420670 3.630718 5.238822 4.292255 4.545140 3.108075 2.374344 5.141248 5.809456 2.473900 3.646389 2.990746 5.043838 1.406424 0.000000 3.589016 1.352983 4.038656 3.199836 4.813298 3.912010 4.744797 5.938002 7.255452 2.451097 5.401593 4.391893 6.258742 1.392459 2.399857 0.000000 2.708384 2.944164 3.219084 4.063294 2.938356 3.897362 5.254559 3.895202 5.205353 1.486314 4.114530 3.197655 4.002700 2.516185 3.625181 3.106694 0.000000 1.880320 3.453650 1.351668 1.350799 2.673605 2.670221 5.930334 7.172307 6.403005 2.872007 5.397917 5.807933 6.435195 3.561039 4.601410 3.824797 3.557326 0.000000 4.666383 4.109650 6.242444 4.977769 5.888788 4.183473 2.868961 6.124889 7.080367 3.745492 4.862849 4.053912 6.268682 2.426779 1.398433 2.756908 4.806575 5.580329 0.000000 3.548743 4.892542 5.865214 5.130147 4.347179 3.038200 1.217627 4.725274 4.666259 2.946787 2.427844 2.419815 4.172245 2.536071 1.489703 3.787957 4.062278 5.138922 2.475569 0.000000 4.804532 2.357675 5.280894 4.098126 6.103996 4.835351 5.033793 6.790888 8.309760 3.736040 6.294195 5.170752 7.274880 2.436106 2.802554 1.383459 4.419798 4.974889 2.414057 4.290771 0.000000 5.240698 3.621241 6.263536 4.903407 6.553394 4.936933 4.246222 6.869203 8.224442 4.233692 6.058683 5.021724 7.271939 2.803692 2.421338 2.387627 5.123705 5.742825 1.390670 3.764505 1.392984 0.000000 3.480486 5.258811 5.787497 5.623091 3.775155 3.438841 2.364448 3.471604 3.417735 2.829165 1.321968 1.334961 2.652981 3.065388 2.586504 4.413474 3.521571 5.283827 3.772204 1.519421 5.203694 4.932839 0.000000 4.674293 5.919597 6.388943 6.886443 4.459277 5.201811 4.494648 1.326159 3.477151 3.721631 2.671832 1.334385 1.338375 4.290190 4.264168 5.403001 3.458971 6.335876 5.377791 3.622363 6.309476 6.291914 2.235132 0.000000 4.135907 6.723781 6.299060 6.719141 3.580481 4.386366 4.166948 3.428712 1.326354 4.021323 1.347252 2.666060 1.326907 4.856666 4.719510 6.192061 4.246593 5.954799 5.980686 3.634075 7.199842 7.100513 2.230886 2.240639 0.000000 6.202921 5.996615 7.334682 7.856482 6.235558 6.854822 5.880647 1.451190 5.843271 4.784170 4.899697 2.699251 3.583625 4.944899 5.032676 5.579632 4.116323 7.543853 5.760984 4.939708 6.224209 6.303543 4.032010 2.391696 4.631976 0.000000 5.725589 8.624136 7.500651 8.342607 4.650413 6.126765 6.402900 4.777748 1.449750 5.957298 3.586782 4.898540 2.699817 7.031054 7.056809 8.311994 5.889817 7.315394 8.350932 5.986958 9.432409 9.441822 4.620781 4.036686 2.390989 6.204399 0.000000 3.084115 2.540193 2.621242 3.786907 3.344715 4.382045 6.148612 4.790966 6.113810 2.147093 5.131257 4.264211 5.000672 3.019518 4.320964 3.175713 1.088864 3.317434 5.376951 4.970046 4.497750 5.446717 4.573508 4.496333 5.250283 4.891552 6.718808 0.000000 3.593438 3.108945 4.199256 4.828105 3.902827 4.584410 5.228654 3.283102 5.551364 2.078081 4.312681 2.777574 3.956710 2.593919 3.516401 3.082157 1.087373 4.518497 4.552680 4.012792 4.211871 4.832087 3.467767 3.093091 4.430103 3.199535 6.211508 1.779590 0.000000 2.861334 3.994936 3.551217 4.694239 2.533948 4.115430 5.513952 3.534562 4.440405 2.108236 3.787699 3.197820 3.304327 3.364340 4.286749 4.142869 1.087867 3.911557 5.574470 4.376878 5.455027 6.057592 3.494698 3.069281 3.611813 4.112960 4.958873 1.789043 1.768100 0.000000 2.466236 4.516990 2.021228 2.021366 2.934243 2.975221 6.457311 7.958026 6.602883 3.797997 5.831770 6.589743 6.978852 4.526314 5.428147 4.857002 4.496519 1.091553 6.400836 5.800325 5.941628 6.629899 5.929164 7.052268 6.362096 8.450795 7.482820 4.282657 5.502816 4.680170 0.000000 5.419662 5.192014 7.210295 5.886378 6.578085 4.741712 2.594666 6.513048 7.290600 4.613375 5.052649 4.401751 6.584659 3.401554 2.143061 3.839269 5.698372 6.461911 1.082407 2.646772 3.397685 2.152944 4.029807 5.731167 6.227556 6.167360 8.600463 6.356214 5.405569 6.371797 7.206091 0.000000 5.611285 2.580958 5.652243 4.493036 6.899466 5.724309 6.100940 7.598856 9.310292 4.585195 7.340524 6.142028 8.218546 3.403847 3.885065 2.134232 5.096276 5.485223 3.407428 5.373489 1.082892 2.170920 6.252123 7.225833 8.203031 6.927456 10.393276 4.975810 4.880530 6.170870 6.441251 4.310392 0.000000 6.288141 4.498562 7.244221 5.772573 7.619749 5.894032 4.921274 7.731834 9.190302 5.316452 6.991041 5.925255 8.226990 3.886472 3.401910 3.370482 6.176290 6.711220 2.148573 4.622978 2.145768 1.082783 5.857294 7.208566 8.061349 7.058239 10.425509 6.465550 5.827808 7.120035 7.566083 2.483535 2.502720 0.000000 6.586460 6.375372 7.956283 8.213697 6.757336 7.026022 5.493729 2.094309 6.091849 5.163730 4.934934 2.703857 3.945817 5.083921 4.880571 5.747080 4.771365 8.015199 5.423357 4.702993 6.197481 6.044993 3.972639 2.710755 4.844745 1.089890 6.581744 5.611152 3.843851 4.862319 8.922481 5.660332 6.941438 6.697394 0.000000 7.107182 6.723367 8.023824 8.715437 7.035860 7.853490 6.959091 2.021512 6.559191 5.697373 5.859851 3.753791 4.257849 5.914977 6.085312 6.439787 4.843386 8.364002 6.773631 6.026266 7.069638 7.222992 5.077309 3.239897 5.434818 1.087324 6.718813 5.492769 3.928635 4.770202 9.273111 7.186032 7.682180 7.936237 1.788457 0.000000 5.626099 4.980377 6.524682 7.021805 5.808757 6.357742 5.741258 2.096576 6.105556 4.091567 4.954688 2.685937 3.948353 4.181270 4.478712 4.651518 3.350864 6.793689 5.196951 4.682136 5.325297 5.570560 3.962767 2.709045 4.857738 1.089482 6.583519 4.022169 2.327926 3.575162 7.758814 5.760069 5.968550 6.359843 1.790622 1.788395 0.000000 5.491506 8.219648 6.940853 8.036053 4.286235 6.142069 6.820025 4.555027 2.093613 5.680395 3.945336 4.934185 2.698535 6.877684 7.114287 8.068925 5.387735 6.936011 8.459083 6.228133 9.270216 9.436614 4.822334 3.970779 2.706412 5.977853 1.089966 6.112501 5.762904 4.369360 7.131811 8.835392 10.170771 10.458302 6.523732 6.411833 6.269215 0.000000 6.503686 9.150423 8.321292 9.127367 5.531344 6.872952 6.654509 4.537791 2.094829 6.518298 3.958745 4.958071 2.695562 7.486460 7.404533 8.768890 6.378573 8.165461 8.631204 6.279095 9.821381 9.752227 4.859677 3.972446 2.711766 5.964392 1.090017 7.264975 6.529050 5.478319 8.415536 8.804404 10.792704 10.695423 6.264950 6.388764 6.511881 1.791258 0.000000 6.231371 9.385783 7.993237 8.813243 5.092088 6.528854 6.981284 5.863385 2.021035 6.697132 4.258650 5.857111 3.753928 7.792535 7.799430 9.086797 6.729168 7.737187 9.090877 6.683490 10.216037 10.209620 5.423232 5.082433 3.239838 7.286108 1.087342 7.507742 7.146630 5.795701 7.757213 9.308023 11.184051 11.191611 7.641614 7.805401 7.646157 1.788393 1.788606 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7788,1.7799,-.3286;3.1588,-.292,1.6758;2.2839,2.8481,1.5516;3.3983,1.9815,-.1318;-.3513,2.5853,.129;.9776,1.4863,-1.7469;-.32,-1.5582,-2.9435;-2.9773,-1.7678,2.0174;-3.8363,1.4696,-1.0449;.7415,.3353,.4986;-2.1103,.0904,-1.4131;-1.5833,-1.5844,.1894;-3.4369,-.1413,.5504;1.5405,-.7522,.0249;1.1315,-1.542,-1.0646;2.7539,-1.0573,.6361;.2942,.3439,1.916;2.3178,2.7182,.2066;1.9554,-2.5751,-1.5224;-.1695,-1.327,-1.7575;3.5618,-2.0986,.2155;3.1552,-2.8586,-.8789;-1.3684,-.8921,-.9316;-2.6423,-1.1652,.8846;-3.1254,.4421,-.6;-2.1844,-2.8953,2.4711;-4.9435,1.9535,-.2439;1.0404,.7812,2.5775;.1197,-.6927,2.1942;-.6451,.888,1.9874;2.3341,3.6933,-.2838;1.6306,-3.1691,-2.367;4.4939,-2.2893,.7325;3.7778,-3.6738,-1.2255;-2.2267,-3.7033,1.7409;-2.6506,-3.2016,3.4044;-1.1528,-2.5898,2.6426;-4.5856,2.2941,.7277;-5.6931,1.1715,-.122;-5.3518,2.7862,-.8115; 0.2554810 0.1620447 0.1359966 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= 680 RedAO= T EigKep= 1.44D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57633808089 -1834.57633808 1 1.828868065392e+03 -1.039836422775e+04 3.694483541558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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 3.6767 337.22 0.0109 0.000 97 105 0.17044 98 105 -0.11502 101 105 0.20048 102 105 -0.37729 103 105 0.50082 -1834.44122320 2 Singlet-A 3.9170 316.53 0.0335 0.000 104 105 0.69727 3 Singlet-A 4.2875 289.18 0.1132 0.000 99 105 -0.22688 102 105 0.50649 103 105 0.39703 4 Singlet-A 4.5171 274.48 0.0237 0.000 98 105 0.15875 99 105 -0.32848 100 105 -0.18144 101 105 0.52725 103 105 -0.18507 5 Singlet-A 4.5418 272.99 0.0317 0.000 97 105 -0.15473 98 105 0.14566 99 105 0.52844 99 106 -0.11812 101 105 0.32980 102 105 0.12155 103 105 0.13675 6 Singlet-A 4.6392 267.25 0.0083 0.000 97 105 -0.31135 98 105 0.39699 100 105 -0.27172 101 105 -0.22546 102 105 -0.24351 103 105 0.12795 103 106 -0.13308 7 Singlet-A 4.8391 256.21 0.0122 0.000 97 105 -0.34420 99 105 -0.12819 100 105 0.55781 8 Singlet-A 4.9915 248.39 0.0643 0.000 103 107 -0.15962 104 106 0.65016 9 Singlet-A 5.0759 244.26 0.0097 0.000 97 105 0.43762 98 105 0.46021 100 105 0.24445 103 106 -0.13337 10 Singlet-A 5.1236 241.99 0.0097 0.000 98 105 0.22014 101 106 0.11860 102 106 -0.27096 103 106 0.56829 PT43708.800S 2022-06-15T06:12:32.000 -89.09880 -24.73299 -24.73297 -24.71276 -19.18711 -19.18629 -19.15739 -19.15704 -19.15133 -14.39004 -14.33657 -14.33640 -14.33623 -10.38714 -10.32937 -10.32788 -10.30050 -10.28455 -10.28451 -10.25486 -10.22320 -10.22264 -10.21848 -10.21132 -10.20271 -10.19978 -10.19921 -8.16098 -6.12364 -6.12352 -6.12174 -1.30649 -1.25270 -1.24759 -1.15939 -1.12522 -1.11176 -1.08497 -1.05119 -1.02579 -0.98273 -0.92847 -0.91596 -0.88810 -0.80111 -0.78370 -0.77092 -0.75634 -0.74806 -0.72703 -0.71953 -0.68106 -0.65904 -0.64512 -0.63105 -0.60949 -0.60170 -0.59673 -0.59534 -0.58429 -0.56437 -0.55142 -0.54457 -0.52974 -0.52225 -0.52038 -0.51663 -0.49716 -0.49574 -0.49025 -0.48551 -0.48222 -0.47917 -0.47338 -0.46922 -0.45044 -0.44992 -0.44772 -0.44514 -0.43860 -0.43383 -0.42955 -0.42406 -0.41820 -0.41056 -0.39872 -0.39314 -0.38668 -0.38394 -0.38129 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0.32781 0.33005 0.33232 0.33599 0.34081 0.34271 0.34526 0.34992 0.35405 0.35819 0.36178 0.36629 0.37106 0.37353 0.37851 0.38417 0.38570 0.39074 0.39347 0.39753 0.40080 0.40270 0.40817 0.41247 0.41341 0.41555 0.42275 0.42618 0.42872 0.43567 0.43664 0.44129 0.44709 0.45502 0.45835 0.46206 0.46505 0.46805 0.47053 0.47743 0.47926 0.48602 0.49677 0.50273 0.50760 0.52051 0.53025 0.53059 0.53878 0.54565 0.55431 0.55560 0.56191 0.56626 0.57467 0.57693 0.58629 0.59371 0.60175 0.60374 0.61087 0.62004 0.62175 0.63139 0.63376 0.64267 0.64408 0.65344 0.65722 0.66441 0.66897 0.67033 0.68002 0.68830 0.68972 0.69822 0.70904 0.71142 0.71315 0.72331 0.72489 0.73459 0.73767 0.74491 0.74936 0.75698 0.76010 0.77094 0.77628 0.78037 0.78509 0.79412 0.80640 0.80898 0.81379 0.81804 0.82360 0.83018 0.83490 0.84641 0.85856 0.86877 0.87892 0.89435 0.90402 0.90946 0.91851 0.92131 0.92479 0.93209 0.94197 0.94617 0.95746 0.96976 0.97604 0.97704 0.98519 0.99541 0.99822 1.00186 1.02181 1.02328 1.03071 1.03581 1.04169 1.05211 1.05494 1.06137 1.06944 1.07547 1.07726 1.08725 1.09854 1.10223 1.11113 1.11671 1.12215 1.13518 1.14201 1.14963 1.16496 1.17184 1.17552 1.18351 1.19547 1.20500 1.20625 1.21997 1.22216 1.22681 1.24171 1.24418 1.24860 1.26619 1.27549 1.29309 1.29653 1.30990 1.31029 1.31534 1.32548 1.33583 1.34370 1.35573 1.36482 1.37219 1.37323 1.38143 1.39021 1.39870 1.40627 1.40936 1.42039 1.43305 1.44017 1.45042 1.45788 1.46616 1.47674 1.48153 1.49395 1.50254 1.50595 1.51232 1.52612 1.53211 1.54053 1.54540 1.54830 1.55605 1.56016 1.56496 1.57201 1.57694 1.58800 1.59350 1.61034 1.61739 1.62872 1.63450 1.64153 1.64631 1.65281 1.65960 1.67236 1.67944 1.69062 1.70082 1.70271 1.71655 1.72432 1.73110 1.73175 1.73486 1.73873 1.74130 1.75099 1.76035 1.76824 1.78100 1.78975 1.80102 1.81729 1.82035 1.82818 1.83090 1.84297 1.85821 1.87345 1.88091 1.89408 1.90118 1.91154 1.91552 1.92084 1.92444 1.94364 1.95232 1.96598 1.97974 1.98177 1.99903 2.00241 2.02057 2.03444 2.04567 2.04809 2.05373 2.05793 2.08547 2.09384 2.11552 2.11872 2.12300 2.12650 2.13762 2.14239 2.17283 2.17931 2.19249 2.20213 2.21439 2.21975 2.22899 2.24359 2.27022 2.28673 2.32120 2.35170 2.37080 2.39405 2.40392 2.41480 2.42216 2.44005 2.44214 2.44937 2.47537 2.50299 2.50681 2.51611 2.52129 2.53117 2.53690 2.54846 2.56186 2.56789 2.58364 2.59339 2.61077 2.63157 2.65498 2.65937 2.68035 2.69616 2.69986 2.70326 2.70876 2.71498 2.72893 2.73018 2.73938 2.74431 2.74724 2.75374 2.76665 2.77214 2.77896 2.79174 2.79527 2.79900 2.80301 2.81796 2.82035 2.82963 2.83098 2.84560 2.85034 2.85582 2.85992 2.86650 2.87750 2.88158 2.90176 2.90719 2.91462 2.94664 2.95730 2.98108 2.99335 3.01223 3.01927 3.03609 3.05493 3.05760 3.07309 3.08228 3.09023 3.11227 3.12022 3.14518 3.15814 3.17344 3.18165 3.20948 3.23492 3.24180 3.24439 3.28148 3.29852 3.32761 3.35312 3.36368 3.37480 3.40784 3.43801 3.45646 3.48182 3.52039 3.55151 3.57840 3.58507 3.60589 3.64286 3.66045 3.67015 3.70905 3.74908 3.75756 3.77389 3.78793 3.78919 3.79053 3.79850 3.80321 3.80816 3.81174 3.81576 3.82885 3.83865 3.86711 3.95443 3.96497 3.98218 3.98267 3.99162 3.99936 4.00779 4.01314 4.02858 4.05843 4.06969 4.09960 4.10598 4.12224 4.12854 4.14177 4.19992 4.30922 4.43227 4.44141 4.50932 4.51415 4.66357 4.83729 4.84167 4.89455 4.91057 4.94192 4.96379 5.01184 5.03473 5.06110 5.08436 5.10610 5.11847 5.16694 5.17841 5.21318 5.25787 5.31936 5.37998 5.41396 5.72679 5.77135 5.85619 6.29583 6.35134 6.35837 6.37720 6.40409 6.50225 6.52735 6.72260 6.78086 8.22681 17.40440 17.44687 17.55206 23.58397 23.62286 23.81188 23.81990 23.86836 23.91332 23.91947 23.92598 23.93708 23.97214 23.99544 24.03764 24.06605 24.16709 35.53899 35.56484 35.68465 35.70137 49.87843 49.91664 49.92853 49.97378 49.98663 66.74770 66.78666 66.81669 189.35766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.719575 -0.131826 -0.061900 -0.043970 -0.073450 -0.084540 -0.250724 -0.160285 -0.150112 0.216242 0.030011 0.144972 -0.146171 -0.888291 0.367907 0.116925 -0.329876 -0.405747 0.392795 -0.295470 -0.146246 -0.406635 -0.951736 0.210235 0.128238 -0.271760 -0.241230 0.225271 0.218999 0.230204 0.323941 0.181641 0.192110 0.189184 0.192672 0.194712 0.192546 0.190073 0.188609 0.193105 -0.00000 3.2459 -4.1407 8.5133 10.0078 -138.1310 -135.5399 -177.6533 -8.4115 -7.5315 -5.7386 12.3104 14.9015 -27.2119 -8.4115 -7.5315 -5.7386 -3.3905 22.8287 111.5917 47.7948 13.4954 -7.8980 18.4039 -9.3897 17.0066 11.9714 -5148.4355 -2855.2560 -1922.4217 -381.6060 115.9975 128.7196 -65.7671 -36.5314 -99.2847 -1125.1722 -1358.7704 -782.2299 -1.0598 -104.8098 36.2907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum triafamone CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5763381 RMSD=4.344e-09 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2627834708 1.8665126603 -0.6346580018 0 3.1148618707 0.9288386286 1.5928055923 0 1.3717264787 3.6194278154 0.9899007719 0 2.7096833511 2.8409113764 -0.5690244618 0 -1.0574280896 2.378447022 -0.2736215377 0 0.5554612843 1.4101418275 -1.9923451273 0 0.2076350766 -2.0336090299 -2.6280027531 0 -2.3371166448 -2.1664240774 2.3942200162 0 -4.0566804024 0.1306389479 -1.1218725596 0 0.6341431345 0.631011862 0.4180371555 0 -2.0014703497 -0.7367670927 -1.3227992343 0 -1.0329454065 -1.8984035244 0.5111597384 0 -3.2286974132 -1.0085156036 0.6992193505 0 1.7190542114 -0.2446824826 0.0992127774 0 1.569204382 -1.2887456038 -0.8311123601 0 2.9611618302 -0.0825440649 0.7073435484 0 0.1859300214 0.7471525777 1.8303922946 0 1.4583585965 3.2824209647 -0.316211002 0 2.6619951978 -2.1033059985 -1.1440235383 0 0.2701703308 -1.5746137119 -1.5019354525 0 4.0405515163 -0.9033112752 0.4330829839 0 3.8844279215 -1.9192915244 -0.5070301595 0 -1.0133894467 -1.3705738488 -0.714864055 0 -2.1764528923 -1.6907256914 1.1667849355 0 -3.0847905391 -0.5605830125 -0.5414777073 0 -1.257932594 -2.9269972606 2.9965838859 0 -5.2663163155 0.4030508112 -0.3706417148 0 0.7657439417 1.4839881591 2.3840285882 0 0.3148729995 -0.2344031407 2.2801718941 0 -0.8713368722 1.0028646217 1.8462923615 0 1.1983301087 4.1251986469 -0.9593276264 0 2.5331375822 -2.8976590495 -1.8679051811 0 4.9815856756 -0.7296265935 0.9399796167 0 4.7202456214 -2.5675556071 -0.7385088923 0 -1.0560231025 -3.8231309224 2.410036719 0 -1.6273278927 -3.1941156274 3.9837358765 0 -0.3607556886 -2.3143053638 3.0781508006 0 -5.0340679842 0.9890078888 0.5185941678 0 -5.7594576616 -0.5292961766 -0.0955469193 0 -5.8906662188 0.9768608967 -1.0512600999 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,1.8665,-.6347;3.1149,.9288,1.5928;1.3717,3.6194,.9899;2.7097,2.8409,-.569;-1.0574,2.3784,-.2736;.5555,1.4101,-1.9923;.2076,-2.0336,-2.628;-2.3371,-2.1664,2.3942;-4.0567,.1306,-1.1219;.6341,.631,.418;-2.0015,-.7368,-1.3228;-1.0329,-1.8984,.5112;-3.2287,-1.0085,.6992;1.7191,-.2447,.0992;1.5692,-1.2887,-.8311;2.9612,-.0825,.7073;.1859,.7472,1.8304;1.4584,3.2824,-.3162;2.662,-2.1033,-1.144;.2702,-1.5746,-1.5019;4.0406,-.9033,.4331;3.8844,-1.9193,-.507;-1.0134,-1.3706,-.7149;-2.1765,-1.6907,1.1668;-3.0848,-.5606,-.5415;-1.2579,-2.927,2.9966;-5.2663,.4031,-.3706;.7657,1.484,2.384;.3149,-.2344,2.2802;-.8713,1.0029,1.8463;1.1983,4.1252,-.9593;2.5331,-2.8977,-1.8679;4.9816,-.7296,.94;4.7202,-2.5676,-.7385;-1.056,-3.8231,2.41;-1.6273,-3.1941,3.9837;-.3608,-2.3143,3.0782;-5.0341,.989,.5186;-5.7595,-.5293,-.0955;-5.8907,.9769,-1.0513; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #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 triafamone CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1340 A 1178 A 1178 1723 1340 104 104 3040.4790538880 40 40 40 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 -0.0552299871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738339 0.000000 2.634703 3.262098 0.000000 2.634593 2.914395 2.196922 0.000000 1.461295 4.795093 3.006213 3.806871 0.000000 1.461933 4.431195 3.800135 2.951883 2.548144 0.000000 4.380344 5.919737 6.811840 5.853254 5.158462 3.519157 0.000000 5.674342 6.320363 7.014536 7.702235 5.423176 6.356161 5.631707 0.000000 4.680641 7.709580 6.789612 7.309918 3.842875 4.864843 5.013660 4.538315 0.000000 1.665094 2.760932 3.130765 3.188387 2.528504 2.534399 4.069456 4.534240 4.962411 0.000000 3.518160 6.119792 5.975238 5.963466 3.420022 3.405203 2.874979 3.996600 2.239789 3.442062 0.000000 4.143236 5.134935 6.038055 6.134751 4.348325 4.442639 3.378115 2.306212 3.990837 3.030808 2.377151 0.000000 4.715449 6.692726 6.531941 7.189638 4.139124 5.235865 4.891789 2.238012 2.302087 4.205788 2.380860 2.376677 0.000000 2.667665 2.357170 3.980617 3.308894 3.837795 2.909812 3.594767 5.041098 5.915321 1.430217 4.013299 3.236973 5.042191 0.000000 3.420670 3.630718 5.238822 4.292255 4.545140 3.108075 2.374344 5.141248 5.809456 2.473900 3.646389 2.990746 5.043838 1.406424 0.000000 3.589016 1.352983 4.038656 3.199836 4.813298 3.912010 4.744797 5.938002 7.255452 2.451097 5.401593 4.391893 6.258742 1.392459 2.399857 0.000000 2.708384 2.944164 3.219084 4.063294 2.938356 3.897362 5.254559 3.895202 5.205353 1.486314 4.114530 3.197655 4.002700 2.516185 3.625181 3.106694 0.000000 1.880320 3.453650 1.351668 1.350799 2.673605 2.670221 5.930334 7.172307 6.403005 2.872007 5.397917 5.807933 6.435195 3.561039 4.601410 3.824797 3.557326 0.000000 4.666383 4.109650 6.242444 4.977769 5.888788 4.183473 2.868961 6.124889 7.080367 3.745492 4.862849 4.053912 6.268682 2.426779 1.398433 2.756908 4.806575 5.580329 0.000000 3.548743 4.892542 5.865214 5.130147 4.347179 3.038200 1.217627 4.725274 4.666259 2.946787 2.427844 2.419815 4.172245 2.536071 1.489703 3.787957 4.062278 5.138922 2.475569 0.000000 4.804532 2.357675 5.280894 4.098126 6.103996 4.835351 5.033793 6.790888 8.309760 3.736040 6.294195 5.170752 7.274880 2.436106 2.802554 1.383459 4.419798 4.974889 2.414057 4.290771 0.000000 5.240698 3.621241 6.263536 4.903407 6.553394 4.936933 4.246222 6.869203 8.224442 4.233692 6.058683 5.021724 7.271939 2.803692 2.421338 2.387627 5.123705 5.742825 1.390670 3.764505 1.392984 0.000000 3.480486 5.258811 5.787497 5.623091 3.775155 3.438841 2.364448 3.471604 3.417735 2.829165 1.321968 1.334961 2.652981 3.065388 2.586504 4.413474 3.521571 5.283827 3.772204 1.519421 5.203694 4.932839 0.000000 4.674293 5.919597 6.388943 6.886443 4.459277 5.201811 4.494648 1.326159 3.477151 3.721631 2.671832 1.334385 1.338375 4.290190 4.264168 5.403001 3.458971 6.335876 5.377791 3.622363 6.309476 6.291914 2.235132 0.000000 4.135907 6.723781 6.299060 6.719141 3.580481 4.386366 4.166948 3.428712 1.326354 4.021323 1.347252 2.666060 1.326907 4.856666 4.719510 6.192061 4.246593 5.954799 5.980686 3.634075 7.199842 7.100513 2.230886 2.240639 0.000000 6.202921 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5.478319 8.415536 8.804404 10.792704 10.695423 6.264950 6.388764 6.511881 1.791258 0.000000 6.231371 9.385783 7.993237 8.813243 5.092088 6.528854 6.981284 5.863385 2.021035 6.697132 4.258650 5.857111 3.753928 7.792535 7.799430 9.086797 6.729168 7.737187 9.090877 6.683490 10.216037 10.209620 5.423232 5.082433 3.239838 7.286108 1.087342 7.507742 7.146630 5.795701 7.757213 9.308023 11.184051 11.191611 7.641614 7.805401 7.646157 1.788393 1.788606 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7788,1.7799,-.3286;3.1588,-.292,1.6758;2.2839,2.8481,1.5516;3.3983,1.9815,-.1318;-.3513,2.5853,.129;.9776,1.4863,-1.7469;-.32,-1.5582,-2.9435;-2.9773,-1.7678,2.0174;-3.8363,1.4696,-1.0449;.7415,.3353,.4986;-2.1103,.0904,-1.4131;-1.5833,-1.5844,.1894;-3.4369,-.1413,.5504;1.5405,-.7522,.0249;1.1315,-1.542,-1.0646;2.7539,-1.0573,.6361;.2942,.3439,1.916;2.3178,2.7182,.2066;1.9554,-2.5751,-1.5224;-.1695,-1.327,-1.7575;3.5618,-2.0986,.2155;3.1552,-2.8586,-.8789;-1.3684,-.8921,-.9316;-2.6423,-1.1652,.8846;-3.1254,.4421,-.6;-2.1844,-2.8953,2.4711;-4.9435,1.9535,-.2439;1.0404,.7812,2.5775;.1197,-.6927,2.1942;-.6451,.888,1.9874;2.3341,3.6933,-.2838;1.6306,-3.1691,-2.367;4.4939,-2.2893,.7325;3.7778,-3.6738,-1.2255;-2.2267,-3.7033,1.7409;-2.6506,-3.2016,3.4044;-1.1528,-2.5898,2.6426;-4.5856,2.2941,.7277;-5.6931,1.1715,-.122;-5.3518,2.7862,-.8115; 0.2554810 0.1620447 0.1359966 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= 1178 RedAO= T EigKep= 1.10D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.99D-07 NBFU= 1174 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= 1311 1298 1305 1305 1311 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.58003281636 -1834.72160479439 -0.141571978031 -1834.71804976400 0.003555030388 -1834.72451922677 -0.006469462771 -1834.72464168994 -0.000122463172 -1834.72466022373 -0.000018533792 -1834.72466400022 -0.000003776487 -1834.72466432152 -0.000000321298 -1834.72466435499 -0.000000033476 -1834.72466435956 -0.000000004570 -1834.72466435921 0.000000000353 -1834.72466435941 -0.000000000204 -1834.72466436 12 1.828256995106e+03 -1.039890501374e+04 3.695487071557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243097581 LenY= 4241300641 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.41799 1.42142 1.42909 1.43740 1.44046 1.44156 1.44595 1.45212 1.45580 1.46351 1.47084 1.47429 1.48285 1.48623 1.48833 1.49476 1.50047 1.50423 1.50851 1.51246 1.51882 1.52611 1.52729 1.53476 1.54423 1.55244 1.55818 1.55976 1.56179 1.57504 1.57764 1.58968 1.59360 1.60148 1.60516 1.61802 1.62677 1.62771 1.63767 1.63854 1.65071 1.66614 1.66985 1.67510 1.67814 1.68810 1.69385 1.70273 1.71485 1.72214 1.72603 1.73135 1.73948 1.74259 1.75771 1.76571 1.76720 1.77398 1.77682 1.78208 1.80362 1.80769 1.81297 1.81641 1.83044 1.84207 1.84606 1.85672 1.85712 1.86578 1.87655 1.87942 1.88838 1.89243 1.90554 1.91285 1.91620 1.92447 1.93827 1.94423 1.94632 1.94961 1.96187 1.96818 1.97667 1.97897 1.98717 1.99953 2.00674 2.01861 2.02008 2.02339 2.03834 2.04284 2.05389 2.06172 2.06440 2.07034 2.07228 2.07823 2.08899 2.09921 2.10644 2.10768 2.11796 2.12539 2.13207 2.13702 2.14422 2.15381 2.15699 2.16389 2.17393 2.17749 2.17866 2.18769 2.19571 2.20137 2.21185 2.22278 2.23055 2.23328 2.25863 2.26535 2.27856 2.28783 2.29310 2.29857 2.31512 2.31809 2.32199 2.33176 2.34051 2.34740 2.36223 2.37020 2.38288 2.39065 2.40212 2.41725 2.42438 2.44386 2.46058 2.46585 2.47238 2.47792 2.48958 2.50695 2.51883 2.52290 2.54967 2.56409 2.57261 2.58138 2.59739 2.61066 2.61847 2.62469 2.63986 2.65742 2.67162 2.68680 2.68990 2.69909 2.71161 2.72019 2.74049 2.74999 2.75416 2.76306 2.77331 2.77924 2.78985 2.79737 2.80278 2.81318 2.82062 2.83122 2.83530 2.84023 2.85600 2.86347 2.87425 2.87960 2.89024 2.90248 2.91000 2.91963 2.92452 2.93167 2.94010 2.94411 2.95233 2.95981 2.96183 2.96829 2.98225 2.98882 2.99504 3.00114 3.00833 3.01350 3.01899 3.02620 3.03609 3.03932 3.05251 3.05860 3.06418 3.07672 3.08060 3.09518 3.09993 3.11243 3.11818 3.12587 3.13333 3.14638 3.14960 3.15314 3.17345 3.18979 3.19437 3.19666 3.21671 3.22618 3.23288 3.24139 3.26111 3.26503 3.26949 3.27580 3.28361 3.29706 3.30047 3.30871 3.31095 3.31765 3.32307 3.32647 3.33642 3.33823 3.34516 3.35418 3.35708 3.36315 3.36601 3.37989 3.38787 3.39183 3.39601 3.40691 3.41503 3.42501 3.43191 3.44008 3.44622 3.45072 3.45214 3.46478 3.47668 3.49093 3.49699 3.50353 3.50870 3.51287 3.52298 3.53242 3.54300 3.55199 3.55799 3.56735 3.57698 3.58348 3.59032 3.59642 3.59870 3.60590 3.60720 3.61562 3.61967 3.63128 3.64407 3.65201 3.65649 3.66201 3.66408 3.67376 3.67497 3.67880 3.68954 3.70344 3.70964 3.71377 3.71944 3.72743 3.75014 3.75319 3.76054 3.76512 3.77451 3.78117 3.79625 3.80032 3.80828 3.81788 3.82524 3.83478 3.84360 3.84978 3.86221 3.87401 3.87533 3.89428 3.90907 3.90929 3.92042 3.94218 3.95192 3.98244 4.00577 4.02108 4.02502 4.04732 4.05675 4.07271 4.10668 4.11925 4.15421 4.16001 4.16735 4.17747 4.18587 4.19131 4.20625 4.21858 4.23355 4.24314 4.25344 4.26801 4.27617 4.28355 4.28509 4.29462 4.29821 4.30570 4.31467 4.32178 4.32486 4.34397 4.34566 4.35300 4.36198 4.37213 4.37395 4.38931 4.39304 4.40078 4.40729 4.41600 4.41904 4.42576 4.43496 4.43672 4.44729 4.45320 4.46136 4.47557 4.48740 4.49981 4.50402 4.51208 4.52672 4.53278 4.54472 4.55189 4.56591 4.56940 4.57530 4.57992 4.59282 4.60220 4.62354 4.63148 4.65536 4.67466 4.68516 4.68984 4.69719 4.69859 4.70788 4.71858 4.73407 4.73705 4.74190 4.76146 4.77341 4.78419 4.79721 4.80763 4.81313 4.82408 4.82649 4.84173 4.85396 4.86681 4.88289 4.89500 4.90751 4.91580 4.92372 4.92941 4.94953 4.97072 4.99666 5.00656 5.01779 5.02350 5.03411 5.04549 5.05623 5.06662 5.07429 5.07737 5.09857 5.10732 5.11679 5.12140 5.12716 5.13527 5.14437 5.15791 5.17282 5.18944 5.23418 5.23907 5.24362 5.24953 5.25868 5.26646 5.29654 5.31871 5.32594 5.33264 5.33952 5.36503 5.37361 5.40474 5.42139 5.44003 5.44812 5.47010 5.48279 5.48472 5.49378 5.50072 5.52718 5.54438 5.57165 5.57403 5.60595 5.66816 5.67377 5.67715 5.69658 5.70466 5.71286 5.72746 5.74068 5.76365 5.81500 5.82219 5.83599 5.85200 5.85975 5.86669 5.87066 5.88963 5.90516 5.91660 5.92483 5.95561 5.96361 5.98003 5.98782 6.01090 6.03863 6.06667 6.08126 6.14563 6.25125 6.28954 6.30853 6.34400 6.37926 6.44423 6.46704 6.49356 6.51112 6.53167 6.54700 6.55136 6.58786 6.59396 6.60197 6.62742 6.63122 6.63825 6.64586 6.65338 6.65912 6.67443 6.68740 6.70957 6.71667 6.74940 6.75105 6.77420 6.79173 6.79515 6.83433 6.88332 6.90122 6.91063 6.94504 6.95946 6.98731 7.00340 7.08532 7.08794 7.13354 7.16542 7.18833 7.20553 7.24666 7.25741 7.27426 7.28502 7.29930 7.30625 7.32382 7.33985 7.34576 7.35778 7.35993 7.36442 7.36731 7.37677 7.38193 7.39214 7.40654 7.42977 7.43391 7.43977 7.45447 7.49237 7.50391 7.53447 7.54804 7.56495 7.59612 7.60495 7.62183 7.63598 7.65066 7.66489 7.67474 7.69861 7.70142 7.74003 7.76104 7.79945 7.84885 7.88402 7.91273 7.91700 7.92457 7.92970 7.93651 7.94603 7.95483 7.97563 7.99068 8.01566 8.03809 8.05651 8.06710 8.07708 8.12940 8.16384 8.18443 8.19954 8.26247 8.29208 8.31802 8.32740 8.40296 8.41911 8.44922 8.48892 8.52589 8.80238 8.85534 8.91303 9.23040 9.37819 10.38387 10.43659 10.46524 10.48281 10.53710 10.59550 10.60720 10.62549 10.68858 10.70938 10.72108 10.75391 10.97877 11.04580 11.18357 11.23835 11.25217 11.34886 11.35688 11.79973 14.35750 14.36569 14.39068 14.39802 14.40494 14.41214 14.41563 14.43490 14.43616 14.47773 14.48782 14.49324 14.50334 14.50909 14.53456 14.54922 14.65488 14.65855 14.79552 14.80100 15.01402 15.02884 15.06275 15.08863 15.11890 17.88096 17.98030 18.18842 19.31077 19.31226 19.32479 19.33187 19.35131 19.37641 19.38224 19.39930 19.41939 19.42889 19.44123 19.52043 19.65038 19.76205 19.78923 24.10486 24.27851 24.29740 24.30339 24.40143 24.93347 24.96442 25.03504 25.07329 25.19923 25.20898 25.36392 25.40468 25.78346 36.02130 36.30905 36.31274 36.45005 50.08764 50.17416 50.27814 50.29112 50.44286 66.97250 66.98818 67.04914 190.31531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.716561 -0.576624 -0.362932 -0.340792 -0.609990 -0.460498 -0.813215 -0.651266 -0.588704 0.712406 -0.995023 -0.787990 -1.061074 -0.205859 0.530721 0.415307 -0.205202 0.616521 -0.310915 0.445964 -0.361592 -0.216781 0.288024 1.439881 1.227138 -0.174717 -0.097081 0.189581 0.221059 0.193334 0.215656 0.174521 0.175256 0.167659 0.183666 0.168115 0.208015 0.184878 0.180219 0.165774 -0.00000 3.0679 -3.9740 8.4725 9.8483 -137.1645 -135.6904 -176.0273 -8.4876 -7.3284 -5.8706 12.4629 13.9370 -26.3999 -8.4876 -7.3284 -5.8706 -2.9404 25.3036 110.1870 44.9572 14.2889 -7.0885 18.0845 -7.2502 17.3542 12.8195 -5136.4692 -2857.4569 -1911.3109 -366.4289 117.0314 126.2034 -63.1435 -34.9007 -99.4280 -1128.2134 -1346.4380 -780.3415 -5.7299 -100.6096 38.5521 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 APULGAR 2022-06-15T00:00:00.000 0 Single Point triafamone CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.7246644 RMSD=5.680e-09 Dipole=1.5658434,-0.5729721,3.4974841 Quadrupole=12.9409653,4.1289252,-17.0698905,-6.0037667,-2.5869788,-9.854131 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2627834708 1.8665126603 -0.6346580018 0 3.1148618707 0.9288386286 1.5928055923 0 1.3717264787 3.6194278154 0.9899007719 0 2.7096833511 2.8409113764 -0.5690244618 0 -1.0574280896 2.378447022 -0.2736215377 0 0.5554612843 1.4101418275 -1.9923451273 0 0.2076350766 -2.0336090299 -2.6280027531 0 -2.3371166448 -2.1664240774 2.3942200162 0 -4.0566804024 0.1306389479 -1.1218725596 0 0.6341431345 0.631011862 0.4180371555 0 -2.0014703497 -0.7367670927 -1.3227992343 0 -1.0329454065 -1.8984035244 0.5111597384 0 -3.2286974132 -1.0085156036 0.6992193505 0 1.7190542114 -0.2446824826 0.0992127774 0 1.569204382 -1.2887456038 -0.8311123601 0 2.9611618302 -0.0825440649 0.7073435484 0 0.1859300214 0.7471525777 1.8303922946 0 1.4583585965 3.2824209647 -0.316211002 0 2.6619951978 -2.1033059985 -1.1440235383 0 0.2701703308 -1.5746137119 -1.5019354525 0 4.0405515163 -0.9033112752 0.4330829839 0 3.8844279215 -1.9192915244 -0.5070301595 0 -1.0133894467 -1.3705738488 -0.714864055 0 -2.1764528923 -1.6907256914 1.1667849355 0 -3.0847905391 -0.5605830125 -0.5414777073 0 -1.257932594 -2.9269972606 2.9965838859 0 -5.2663163155 0.4030508112 -0.3706417148 0 0.7657439417 1.4839881591 2.3840285882 0 0.3148729995 -0.2344031407 2.2801718941 0 -0.8713368722 1.0028646217 1.8462923615 0 1.1983301087 4.1251986469 -0.9593276264 0 2.5331375822 -2.8976590495 -1.8679051811 0 4.9815856756 -0.7296265935 0.9399796167 0 4.7202456214 -2.5675556071 -0.7385088923 0 -1.0560231025 -3.8231309224 2.410036719 0 -1.6273278927 -3.1941156274 3.9837358765 0 -0.3607556886 -2.3143053638 3.0781508006 0 -5.0340679842 0.9890078888 0.5185941678 0 -5.7594576616 -0.5292961766 -0.0955469193 0 -5.8906662188 0.9768608967 -1.0512600999