Gaussian 16 GINC-BELVIS26 APULGAR Optimization triclopyr CONF1 water EM64L-G16RevC.01 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 64 64 356 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(C7H4Cl3NO3)] C1[X(C7H4Cl3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 252.4387999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6155,-3.2555,.0704;3.6691,.0057,.2374;1.7078,2.4039,-.3974;-1.9924,-.7707,-.5171;-3.5616,2.3439,.19;-2.6293,.8483,1.5747;-.1722,.6195,-.4268;-.6901,-.5813,-.3288;.1002,-1.7016,-.0485;-2.7905,.3636,-.7734;1.4519,-1.5227,.1283;1.9867,-.244,.0232;1.119,.7964,-.257;-2.9612,1.1986,.4719;-2.4035,.9661,-1.5967;-3.7673,-.0196,-1.0727;2.0938,-2.3651,.3458;-3.7196,2.8513,1.0014; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4133975/Gau-10108.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4133975/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/tricl #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 triclopyr CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 12 9 12 13 8 10 14 18 14 8 13 9 11 14 15 16 12 17 13 1.7149 1.7143 1.7176 1.3294 1.4105 1.3235 0.97 1.2037 1.3113 1.3143 1.3994 1.3749 1.509 1.0911 1.0911 1.39 1.0812 1.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 8 4 4 7 1 1 8 4 4 4 14 14 15 9 9 12 2 2 11 3 3 7 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 18 13 7 9 9 8 11 11 14 15 16 15 16 16 12 17 17 11 13 13 7 12 12 6 10 10 117.7418 110.3887 120.1045 120.4482 117.8708 121.672 120.2434 121.282 118.4746 111.0374 112.3609 105.9039 110.9303 108.6314 107.7294 119.2274 120.5392 120.2334 120.1452 122.0946 117.7601 116.8826 120.3563 122.7611 124.8918 110.7552 124.32 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 18 18 13 13 8 8 4 4 7 7 1 1 8 8 4 4 15 15 16 16 9 9 17 17 2 2 11 11 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 10 10 10 14 14 8 8 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 7 9 14 15 16 6 10 4 9 3 12 1 11 1 11 12 17 12 17 5 6 5 6 5 6 2 13 2 13 3 7 3 7 -2.2878 178.7858 -72.2334 52.6622 170.0236 -1.5937 176.3892 -179.0874 -0.2025 -179.7534 0.2092 -1.0411 179.0274 -179.9536 0.1149 -179.9617 0.0904 -0.031 -179.9788 171.9322 -10.0711 46.2346 -135.7687 -71.9956 106.0011 -179.9286 0.0347 0.0194 179.9827 -0.2002 179.8384 179.8372 -0.1241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 370 A 356 A 587 370 1211.4938147656 18 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= 356 RedAO= T EigKep= 1.45D-06 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Berny optimization. local minimum Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.01155 0.02206 0.02265 0.02287 0.02315 0.02342 0.02420 0.02614 0.02681 0.02799 0.04034 0.05328 0.06165 0.07406 0.11824 0.14518 0.15719 0.15993 0.19198 0.23328 0.24375 0.24749 0.24998 0.25002 0.25010 0.25166 0.25871 0.27402 0.28695 0.31479 0.32573 0.34018 0.34259 0.34692 0.34950 0.35854 0.42749 0.45008 0.46531 0.47948 0.49813 0.53030 0.54053 0.60048 0.62311 0.63755 0.94589 -1.11429181e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.29864 3.29946 3.31189 2.54859 2.69517 2.53357 1.83908 2.28813 2.49761 2.49950 2.65631 2.60904 2.86285 2.06070 2.06135 2.63833 2.04432 2.63024 2.06144 1.91278 2.09391 2.09848 2.06196 2.12273 2.10727 2.10572 2.07019 1.95352 1.95165 1.84289 1.92337 1.88868 1.90034 2.08120 2.10383 2.09815 2.08160 2.14553 2.05606 2.02357 2.11734 2.14227 2.17140 1.92673 2.18475 -0.00025 -3.13519 -1.28859 0.87921 2.94341 -0.02087 3.09526 -3.13598 -0.00128 -3.13620 0.00400 -0.00667 3.13316 -3.14151 -0.00168 -3.14140 0.00028 0.00196 -3.13955 3.02575 -0.14154 0.84224 -2.32505 -1.23387 1.88203 3.13975 0.00051 -0.00193 -3.14116 -0.00262 3.14044 3.13653 -0.00359 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00018 0.00010 -0.00027 -0.00031 -0.00028 0.00005 0.00004 -0.00005 0.00004 -0.00008 -0.00001 0.00005 0.00005 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00015 0.00014 0.00018 0.00017 0.00017 0.00016 0.00003 0.00002 0.00002 0.00001 0.00004 -0.00004 0.00006 -0.00002 0.00000 0.00003 0.00001 0.00003 -0.00000 -0.00007 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00005 0.00002 -0.00001 0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00011 0.00006 0.00003 0.00007 0.00004 0.00005 0.00015 0.00000 0.00018 -0.00010 -0.00010 -0.00008 0.00005 0.00007 -0.00003 -0.00005 -0.00005 -0.00007 0.00010 0.00011 0.00009 0.00010 0.00010 0.00011 -0.00008 -0.00004 -0.00006 -0.00002 -0.00013 0.00016 -0.00018 0.00012 -0.00000 0.00004 0.00000 0.00003 -0.00002 -0.00010 0.00000 0.00006 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00004 0.00004 0.00003 -0.00006 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00005 0.00014 0.00020 -0.00021 -0.00028 -0.00021 0.00009 0.00009 0.00011 0.00004 0.00010 -0.00011 -0.00005 -0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00004 -0.00005 0.00025 0.00025 0.00027 0.00027 0.00026 0.00026 -0.00005 -0.00002 -0.00004 -0.00000 -0.00008 0.00013 -0.00012 0.00009 3.29864 3.29950 3.31190 2.54861 2.69516 2.53347 1.83908 2.28819 2.49760 2.49952 2.65631 2.60903 2.86286 2.06069 2.06135 2.63831 2.04432 2.63022 2.06150 1.91281 2.09390 2.09851 2.06192 2.12273 2.10727 2.10572 2.07019 1.95348 1.95169 1.84291 1.92331 1.88869 1.90037 2.08120 2.10384 2.09815 2.08161 2.14551 2.05607 2.02356 2.11735 2.14227 2.17141 1.92677 2.18470 -0.00011 -3.13498 -1.28879 0.87893 2.94319 -0.02078 3.09535 -3.13588 -0.00124 -3.13611 0.00389 -0.00671 3.13313 -3.14149 -0.00165 -3.14142 0.00024 0.00192 -3.13960 3.02600 -0.14129 0.84251 -2.32478 -1.23361 1.88229 3.13970 0.00050 -0.00196 -3.14117 -0.00270 3.14057 3.13641 -0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.000873 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.111999e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 12 9 12 13 8 10 14 18 14 8 13 9 11 14 15 16 12 17 13 1.7456 1.746 1.7526 1.3487 1.4262 1.3407 0.9732 1.2108 1.3217 1.3227 1.4057 1.3806 1.515 1.0905 1.0908 1.3961 1.0818 1.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 8 4 4 7 1 1 8 4 4 4 14 14 15 9 9 12 2 2 11 3 3 7 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 18 13 7 9 9 8 11 11 14 15 16 15 16 16 12 17 17 11 13 13 7 12 12 6 10 10 118.1117 109.5944 119.9724 120.234 118.1417 121.6232 120.7379 120.6486 118.6134 111.9286 111.8211 105.5896 110.2009 108.2137 108.8816 119.2441 120.5406 120.2154 119.267 122.9296 117.8033 115.9419 121.3148 122.7433 124.412 110.3935 125.1769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 18 18 13 13 8 8 4 4 7 7 1 1 8 8 4 4 15 15 16 16 9 9 17 17 2 2 11 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 8 8 10 10 10 14 14 8 8 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 7 9 14 15 16 6 10 4 9 3 12 1 11 1 11 12 17 12 17 5 6 5 6 5 6 2 13 2 13 3 7 3 -0.0142 -179.633 -73.8305 50.3753 168.6448 -1.1959 177.3454 -179.6785 -0.0733 -179.6911 0.2289 -0.3819 179.517 -179.9951 -0.0962 -179.9887 0.0161 0.1123 -179.8829 173.3629 -8.1094 48.2569 -133.2154 -70.6956 107.8321 179.8945 0.0293 -0.1103 -179.9755 -0.1499 179.9342 179.7099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0186918384 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6155,-3.2555,.0704;3.6691,.0057,.2374;1.7078,2.4039,-.3974;-1.9924,-.7707,-.517;-3.5616,2.3439,.19;-2.6293,.8483,1.5747;-.1722,.6195,-.4268;-.6901,-.5813,-.3288;.1002,-1.7016,-.0485;-2.7905,.3636,-.7734;1.4519,-1.5227,.1283;1.9867,-.244,.0232;1.119,.7964,-.257;-2.9612,1.1986,.4719;-2.4035,.9661,-1.5967;-3.7673,-.0196,-1.0727;2.0938,-2.3651,.3458;-3.7196,2.8513,1.0015; 0.000000 5.387134 0.000000 6.135510 3.162452 0.000000 2.900893 5.764079 4.876777 0.000000 6.328290 7.599531 5.302335 3.558525 0.000000 4.812481 6.493765 5.011900 2.720708 2.241233 0.000000 3.931805 3.946394 2.592148 2.292071 3.852523 3.177378 0.000000 2.704909 4.434844 3.829509 1.329392 4.131738 3.070434 1.311299 0.000000 1.714913 3.966628 4.422746 2.337686 5.461812 4.072722 2.367410 1.399356 0.000000 4.305937 6.548089 4.953653 1.410503 2.333288 2.403032 2.653524 2.345738 3.625860 0.000000 2.698126 2.695213 3.969823 3.583943 6.331590 4.936590 2.744932 2.383930 1.374899 4.729623 0.000000 3.980297 1.714273 2.695532 4.049996 6.124471 4.990846 2.368383 2.720833 2.385120 4.881215 1.390011 0.000000 4.419674 2.715283 1.717624 3.493435 4.950035 4.172302 1.314329 2.275057 2.705818 3.967203 2.374315 1.383435 0.000000 5.050057 6.740844 4.899690 2.407263 1.323453 1.203744 2.986850 2.994492 4.249006 1.509046 5.196017 5.173431 4.164262 0.000000 4.878326 6.415842 4.517494 2.085940 2.536146 3.181613 2.543082 2.633945 3.972614 1.091142 4.902376 4.833461 3.772468 2.155050 0.000000 4.659648 7.551060 6.025437 2.005880 2.687536 3.009500 3.708164 3.215363 4.340035 1.091130 5.562554 5.861818 5.020738 2.125998 1.762462 0.000000 2.865045 2.848592 4.841962 4.470247 7.360856 5.843284 3.826162 3.374468 2.137794 5.705721 1.081233 2.148188 3.362855 6.186170 5.924152 6.470430 0.000000 6.913415 7.954487 5.622518 4.290438 0.969965 2.351400 4.427699 4.767563 6.035028 3.194027 6.829181 6.565043 5.405394 1.893889 3.469378 3.542094 7.838085 0.000000 C7H4Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.2931,3.2997,.0248;-3.6798,-.3246,.3435;-1.5312,-2.5482,-.32;1.8687,.9388,-.5744;3.7258,-2.0158,.1216;2.7017,-.5908,1.5157;.1819,-.6053,-.4197;.5937,.6376,-.3484;-.2849,1.6873,-.0582;2.7571,-.1238,-.8409;-1.6103,1.392,.1576;-2.0324,.0699,.0805;-1.0837,-.8933,-.2127;3.0339,-.9246,.4079;2.4033,-.7686,-1.6469;3.6879,.3402,-1.1709;-2.3183,2.1773,.3839;3.9495,-2.4969,.9336; 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0.000000 5.429372 0.000000 6.214828 3.252045 0.000000 2.950396 5.830459 4.922690 0.000000 6.442980 7.762211 5.391193 3.599541 0.000000 4.963034 6.616996 5.039247 2.770035 2.257975 0.000000 3.979915 3.998460 2.617088 2.315336 3.939094 3.222132 0.000000 2.744278 4.481895 3.868314 1.348654 4.214195 3.149024 1.321678 0.000000 1.745564 3.998991 4.471127 2.362839 5.557776 4.182623 2.381373 1.405657 0.000000 4.371308 6.632864 4.997810 1.426225 2.346941 2.423786 2.688694 2.380262 3.665963 0.000000 2.722182 2.716833 4.023795 3.615493 6.444407 5.049627 2.761200 2.396008 1.380645 4.776201 0.000000 4.014411 1.746001 2.746718 4.084461 6.242191 5.082950 2.382908 2.735915 2.395569 4.929762 1.396142 0.000000 4.464916 2.761874 1.752577 3.524847 5.055822 4.232000 1.322678 2.289761 2.719975 4.010701 2.387319 1.391863 0.000000 5.157499 6.865442 4.953106 2.437829 1.340707 1.210826 3.043233 3.059821 4.329838 1.514955 5.286446 5.260254 4.235040 0.000000 4.921412 6.477017 4.542113 2.092718 2.545097 3.180760 2.556974 2.643889 3.986222 1.090475 4.921048 4.855805 3.793620 2.150617 0.000000 4.713157 7.628302 6.069537 2.014996 2.681177 3.033382 3.740272 3.242699 4.371627 1.090820 5.600419 5.903732 5.060612 2.125564 1.774517 0.000000 2.877226 2.855407 4.898528 4.501285 7.476021 5.965955 3.843003 3.386541 2.143458 5.752024 1.081806 2.153995 3.376175 6.279870 5.941915 6.507302 0.000000 7.037233 8.119047 5.697610 4.328786 0.973197 2.352882 4.503898 4.846978 6.134778 3.205620 6.946612 6.683172 5.504476 1.902563 3.472812 3.541965 7.961369 0.000000 C7H4Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1851,3.3547,.0264;-3.7334,-.391,.3322;-1.4625,-2.6283,-.3107;1.8622,.9947,-.5414;3.87,-1.9303,.0665;2.771,-.6062,1.5285;.1914,-.6021,-.4022;.5717,.6619,-.3347;-.3425,1.6929,-.0572;2.7879,-.051,-.8308;-1.668,1.3642,.146;-2.0578,.0256,.0726;-1.0768,-.9219,-.2049;3.1148,-.8736,.3987;2.4308,-.698,-1.6327;3.7004,.4479,-1.1598;-2.3985,2.133,.3598;4.108,-2.4266,.8692; 0.5694228 0.3592865 0.2343794 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= 364 364 364 364 364 MxSgAt= 18 MxSgA2= 18. 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= 356 RedAO= T EigKep= 1.56D-06 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 365 365 365 365 365 MxSgAt= 18 MxSgA2= 18. 1 7.31975892e-01 -1.30084320e-01 -7.60541172e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.005181334 -0.014303413 0.001232072 0.016169761 -0.000430176 0.002503035 0.003092181 0.017404629 -0.002023023 -0.009960189 -0.008386266 -0.002126989 -0.005539116 0.010163817 -0.005270466 0.003851769 -0.002929739 0.013828988 -0.005515313 0.009111836 -0.002063113 0.007817376 -0.003849134 0.000164962 0.003599606 0.005260578 0.000283755 -0.006625260 0.004396923 -0.005688679 0.003523650 -0.004540620 0.001216315 -0.005761641 -0.003351776 -0.000548471 0.000867964 -0.005390102 0.001098309 -0.000923172 -0.004298425 -0.007724534 0.000989393 0.000320942 0.000969267 -0.000602191 0.000001018 0.001283153 0.000295695 -0.000507636 0.000139378 -0.000099180 0.001327546 0.002726041 0.017404629 0.005932847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1930.44204693847 -1930.44204734961 -0.000000411141 -1930.44204734775 0.000000001862 -1930.44204735607 -0.000000008317 -1930.44204735639 -0.000000000317 -1930.44204735633 0.000000000058 -1930.44204735637 -0.000000000039 -1930.44204735652 -0.000000000151 -1930.44204736 8 1.925119718537e+03 -6.960194886884e+03 1.908389375363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774590045 LenY= 3774452704 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) PT16434.599S Fri Sep 9 14:09:00 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O N C C C C C C C H H H H 0.289636 0.441010 0.452254 -0.031409 -0.217575 -0.395785 0.206458 -2.267038 1.900341 -0.167535 -1.684042 0.557627 -0.350313 0.223773 0.236031 0.241586 0.222199 0.342780 -0.00000 -101.57557 -101.57471 -101.57325 -19.19068 -19.18575 -19.13764 -14.35055 -10.32995 -10.30625 -10.29813 -10.26639 -10.26392 -10.25169 -10.22525 -9.49000 -9.48910 -9.48804 -7.25489 -7.25396 -7.25269 -7.24472 -7.24429 -7.24390 -7.24337 -7.24303 -7.24225 -1.13263 -1.11363 -1.04323 -0.99983 -0.90574 -0.90269 -0.86909 -0.80572 -0.79129 -0.74016 -0.67760 -0.65231 -0.63063 -0.56283 -0.55819 -0.53658 -0.51138 -0.50706 -0.49394 -0.47636 -0.47158 -0.45285 -0.44209 -0.43133 -0.42727 -0.40303 -0.38421 -0.37936 -0.36132 -0.35349 -0.34875 -0.34217 -0.33521 -0.32976 -0.31183 -0.30946 -0.29769 -0.25233 -0.06178 -0.03979 -0.02234 -0.01794 -0.00140 0.00080 0.01367 0.01962 0.02933 0.03366 0.04033 0.05022 0.05626 0.05936 0.06564 0.07164 0.07353 0.07958 0.08373 0.08797 0.09225 0.09878 0.10502 0.10697 0.11659 0.11779 0.12049 0.12470 0.13513 0.13855 0.14122 0.14383 0.14647 0.15492 0.16274 0.17267 0.18195 0.18266 0.18785 0.19735 0.19988 0.20515 0.20671 0.21241 0.21586 0.22068 0.22637 0.23086 0.23417 0.24079 0.24235 0.24685 0.25903 0.26242 0.27391 0.27471 0.27552 0.28291 0.28661 0.28871 0.29637 0.29860 0.30273 0.30682 0.30880 0.32147 0.32768 0.33416 0.34651 0.35850 0.36272 0.37019 0.37707 0.39009 0.40740 0.42494 0.43946 0.44966 0.45102 0.45688 0.46071 0.46880 0.47760 0.48033 0.49348 0.51085 0.53262 0.55404 0.55444 0.55639 0.57114 0.58154 0.58747 0.59672 0.60188 0.61065 0.61708 0.63352 0.63658 0.64757 0.67094 0.68741 0.69440 0.71507 0.72621 0.74131 0.75809 0.77084 0.78389 0.80089 0.82269 0.83442 0.84057 0.84367 0.85111 0.85509 0.85940 0.86587 0.86860 0.88838 0.89115 0.90474 0.90957 0.93615 0.93732 0.94294 0.94975 0.96034 0.96457 0.98069 1.00106 1.00221 1.02470 1.07016 1.07119 1.08142 1.08701 1.11664 1.13135 1.14016 1.14893 1.15803 1.16740 1.18405 1.18911 1.21623 1.22459 1.23595 1.24813 1.26251 1.28088 1.29324 1.31181 1.32718 1.35226 1.35906 1.36713 1.42112 1.44028 1.47234 1.49479 1.51648 1.54258 1.54745 1.56684 1.58475 1.60013 1.62820 1.63434 1.65884 1.67352 1.69389 1.71604 1.72726 1.76978 1.78401 1.78854 1.81846 1.83025 1.86509 1.87653 1.93806 1.97554 1.98540 2.02617 2.03272 2.04258 2.05609 2.07452 2.07524 2.11287 2.15938 2.20813 2.22583 2.25063 2.25885 2.26782 2.30946 2.32710 2.33457 2.37958 2.43004 2.45860 2.48238 2.49653 2.50912 2.52463 2.55497 2.56314 2.58406 2.59604 2.62774 2.66442 2.67314 2.74483 2.74689 2.76215 2.77698 2.79739 2.81376 2.85014 2.86606 2.88437 2.88829 2.90612 2.98664 3.01373 3.02709 3.04606 3.06976 3.12797 3.15118 3.16967 3.18087 3.18756 3.20618 3.29088 3.32453 3.35307 3.39286 3.43524 3.49177 3.57315 3.64251 3.66662 3.76676 3.80219 3.82666 3.93823 3.96935 4.00937 4.04085 4.05407 4.18519 4.37210 4.42713 4.97089 5.01383 5.05709 5.15704 5.19122 5.31942 5.41404 5.58426 5.81756 5.83370 9.75537 9.78825 9.79816 23.50108 23.77675 23.81000 23.85663 23.91940 23.95248 24.06824 25.78145 25.82790 25.86260 26.05991 26.09010 26.20061 26.56742 26.65864 26.73920 35.65937 49.85922 49.93165 49.97900 215.74652 215.78200 215.79457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O N C C C C C C C H H H H 0.307769 0.455196 0.446572 -0.047963 -0.226085 -0.394304 0.218721 -2.297369 1.971491 -0.162406 -1.744364 0.572980 -0.371628 0.220574 0.238471 0.243956 0.227266 0.341123 -0.00000 7.14815943e-01 -2.60690593e-02 -8.07279123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8169 -0.0663 -2.0519 2.7415 -86.4143 -99.5586 -103.1042 -12.1862 -4.5843 -2.5258 9.9447 -3.1996 -6.7452 -12.1862 -4.5843 -2.5258 87.7672 -23.2200 -10.5792 17.8808 -20.1311 0.8131 3.5764 -3.9976 14.6854 -16.2398 -2846.0046 -1859.3459 -284.3610 -145.9395 31.5758 -82.3579 -25.5418 -26.0718 0.1321 -746.9034 -576.7385 -368.1300 -71.1520 47.2327 -13.4257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1930.4420474 8.445E-9 2.074E-5 5.390366,-0.1724078,-5.2179582,-9.8802516,3.344767,1.7328639 C01 [X(C7H4Cl3N1O3)] -0.7292123 0.1054003 -0.7877063 -0.000010002 0.000001388 0.000043284 0.000012190 -0.000006652 -0.000027220 0.000003699 -0.000007827 -0.000044744 -0.000019262 -0.000000161 0.000019675 0.000027315 -0.000028501 0.000003345 0.000026597 0.000013667 0.000034914 -0.000008971 -0.000009847 -0.000007108 0.000014599 0.000006171 0.000021599 -0.000001732 0.000002877 0.000015076 -0.000003944 -0.000013293 0.000003075 -0.000002903 -0.000005722 0.000006225 -0.000027150 -0.000002929 -0.000017458 0.000018974 -0.000023306 -0.000032252 -0.000024264 0.000066522 -0.000046167 -0.000009273 -0.000012136 0.000004844 -0.000007806 -0.000002475 0.000024455 -0.000003693 -0.000002444 0.000013335 0.000015626 0.000024668 -0.000014878 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5912,-3.3103,.0502;3.7382,-.0386,.2255;1.7221,2.4426,-.3698;-2.0015,-.7751,-.4869;-3.6427,2.3632,.1567;-2.6628,.9263,1.5966;-.1552,.6196,-.4034;-.6761,-.5921,-.3175;.1212,-1.7204,-.0583;-2.8087,.3691,-.7577;1.4807,-1.5455,.1067;2.0194,-.2608,.0141;1.1462,.7923,-.2426;-3.0048,1.2277,.4749;-2.4021,.9682,-1.5731;-3.7812,-.0228,-1.0585;2.1238,-2.3925,.3055;-3.7998,2.8861,.9623; Gaussian 16 GINC-BELVIS26 APULGAR Optimization triclopyr CONF1 water EM64L-G16RevC.01 48 C1[X(C7H4Cl3NO3)] 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 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5912,-3.3103,.0502;3.7382,-.0386,.2255;1.7221,2.4426,-.3698;-2.0015,-.7751,-.4869;-3.6427,2.3632,.1567;-2.6628,.9263,1.5966;-.1552,.6196,-.4034;-.6761,-.5921,-.3175;.1212,-1.7204,-.0583;-2.8087,.3691,-.7577;1.4807,-1.5455,.1067;2.0194,-.2608,.0141;1.1462,.7923,-.2426;-3.0048,1.2277,.4749;-2.4021,.9682,-1.5731;-3.7812,-.0228,-1.0585;2.1238,-2.3925,.3055;-3.7998,2.8861,.9623; Optimization triclopyr CONF1 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/2_herbicidas/group4/triclopyr/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 12 9 12 13 8 10 14 18 14 8 13 9 11 14 15 16 12 17 13 1.7456 1.746 1.7526 1.3487 1.4262 1.3407 0.9732 1.2108 1.3217 1.3227 1.4057 1.3806 1.515 1.0905 1.0908 1.3961 1.0818 1.3919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 14 8 4 4 7 1 1 8 4 4 4 14 14 15 9 9 12 2 2 11 3 3 7 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 18 13 7 9 9 8 11 11 14 15 16 15 16 16 12 17 17 11 13 13 7 12 12 6 10 10 118.1117 109.5944 119.9724 120.234 118.1417 121.6232 120.7379 120.6486 118.6134 111.9286 111.8211 105.5896 110.2009 108.2137 108.8816 119.2441 120.5406 120.2154 119.267 122.9296 117.8033 115.9419 121.3148 122.7433 124.412 110.3935 125.1769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 8 8 8 18 18 13 13 8 8 4 4 7 7 1 1 8 8 4 4 15 15 16 16 9 9 17 17 2 2 11 11 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 10 10 10 14 14 8 8 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 7 9 14 15 16 6 10 4 9 3 12 1 11 1 11 12 17 12 17 5 6 5 6 5 6 2 13 2 13 3 7 3 7 -0.0142 -179.633 -73.8305 50.3753 168.6448 -1.1959 177.3454 -179.6785 -0.0733 -179.6911 0.2289 -0.3819 179.517 -179.9951 -0.0962 -179.9887 0.0161 0.1123 -179.8829 173.3629 -8.1094 48.2569 -133.2154 -70.6956 107.8321 179.8945 0.0293 -0.1103 -179.9755 -0.1499 179.9342 179.7099 -0.2059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00647 0.01204 0.01724 0.01746 0.02096 0.02427 0.02488 0.02671 0.02922 0.03939 0.04375 0.05163 0.05479 0.06642 0.10125 0.11832 0.14002 0.14743 0.15241 0.16325 0.18295 0.18998 0.19273 0.19838 0.21113 0.21866 0.22859 0.24278 0.25022 0.25999 0.27491 0.27852 0.31566 0.34010 0.34132 0.35450 0.36173 0.36472 0.39261 0.42361 0.44938 0.47842 0.48001 0.49868 0.52854 0.58377 0.82252 Angle between quadratic step and forces= 72.12 degrees. 1 2 0.00017919 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.29864 3.29946 3.31189 2.54859 2.69517 2.53357 1.83908 2.28813 2.49761 2.49950 2.65631 2.60904 2.86285 2.06070 2.06135 2.63833 2.04432 2.63024 2.06144 1.91278 2.09391 2.09848 2.06196 2.12273 2.10727 2.10572 2.07019 1.95352 1.95165 1.84289 1.92337 1.88868 1.90034 2.08120 2.10383 2.09815 2.08160 2.14553 2.05606 2.02357 2.11734 2.14227 2.17140 1.92673 2.18475 -0.00025 -3.13519 -1.28859 0.87921 2.94341 -0.02087 3.09526 -3.13598 -0.00128 -3.13620 0.00400 -0.00667 3.13316 -3.14151 -0.00168 -3.14140 0.00028 0.00196 -3.13955 3.02575 -0.14154 0.84224 -2.32505 -1.23387 1.88203 3.13975 0.00051 -0.00193 -3.14116 -0.00262 3.14044 3.13653 -0.00359 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00006 0.00001 0.00004 -0.00002 -0.00016 0.00000 0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00006 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00000 0.00003 0.00005 -0.00007 -0.00005 0.00004 -0.00010 -0.00018 -0.00012 0.00013 0.00016 0.00012 0.00003 0.00008 -0.00007 -0.00007 -0.00007 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00029 0.00032 0.00032 0.00035 0.00032 0.00035 -0.00003 -0.00001 -0.00002 0.00000 -0.00007 0.00008 -0.00009 0.00006 0.00000 0.00006 0.00001 0.00004 -0.00002 -0.00016 0.00000 0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00006 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00000 0.00003 0.00005 -0.00007 -0.00005 0.00004 -0.00010 -0.00018 -0.00012 0.00013 0.00016 0.00012 0.00003 0.00008 -0.00007 -0.00007 -0.00007 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00029 0.00032 0.00032 0.00035 0.00032 0.00035 -0.00003 -0.00001 -0.00002 0.00000 -0.00007 0.00008 -0.00009 0.00006 3.29864 3.29952 3.31190 2.54863 2.69515 2.53341 1.83908 2.28820 2.49758 2.49952 2.65631 2.60903 2.86286 2.06070 2.06135 2.63832 2.04432 2.63020 2.06147 1.91284 2.09389 2.09850 2.06193 2.12274 2.10726 2.10572 2.07020 1.95349 1.95168 1.84292 1.92331 1.88870 1.90036 2.08117 2.10386 2.09816 2.08159 2.14551 2.05609 2.02355 2.11736 2.14227 2.17142 1.92678 2.18468 -0.00030 -3.13515 -1.28869 0.87904 2.94328 -0.02074 3.09542 -3.13586 -0.00125 -3.13613 0.00393 -0.00674 3.13310 -3.14149 -0.00165 -3.14142 0.00025 0.00193 -3.13959 3.02605 -0.14121 0.84256 -2.32470 -1.23355 1.88237 3.13972 0.00050 -0.00194 -3.14116 -0.00269 3.14053 3.13644 -0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.000726 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.737676e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 12 9 12 13 8 10 14 18 14 8 13 9 11 14 15 16 12 17 13 1.7456 1.746 1.7526 1.3487 1.4262 1.3407 0.9732 1.2108 1.3217 1.3227 1.4057 1.3806 1.515 1.0905 1.0908 1.3961 1.0818 1.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 8 4 4 7 1 1 8 4 4 4 14 14 15 9 9 12 2 2 11 3 3 7 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 18 13 7 9 9 8 11 11 14 15 16 15 16 16 12 17 17 11 13 13 7 12 12 6 10 10 118.1117 109.5944 119.9724 120.234 118.1417 121.6232 120.7379 120.6486 118.6134 111.9286 111.8211 105.5896 110.2009 108.2137 108.8816 119.2441 120.5406 120.2154 119.267 122.9296 117.8033 115.9419 121.3148 122.7433 124.412 110.3935 125.1769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 18 18 13 13 8 8 4 4 7 7 1 1 8 8 4 4 15 15 16 16 9 9 17 17 2 2 11 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 8 8 10 10 10 14 14 8 8 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 7 9 14 15 16 6 10 4 9 3 12 1 11 1 11 12 17 12 17 5 6 5 6 5 6 2 13 2 13 3 7 3 -0.0142 -179.633 -73.8305 50.3753 168.6448 -1.1959 177.3454 -179.6785 -0.0733 -179.6911 0.2289 -0.3819 179.517 -179.9951 -0.0962 -179.9887 0.0161 0.1123 -179.8829 173.3629 -8.1094 48.2569 -133.2154 -70.6956 107.8321 179.8945 0.0293 -0.1103 -179.9755 -0.1499 179.9342 179.7099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 370 A 356 A 356 587 370 64 64 1196.2542073488 18 18 18 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 -0.0187808566 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.429372 0.000000 6.214828 3.252045 0.000000 2.950396 5.830459 4.922690 0.000000 6.442980 7.762211 5.391193 3.599541 0.000000 4.963034 6.616996 5.039247 2.770035 2.257975 0.000000 3.979915 3.998460 2.617088 2.315336 3.939094 3.222132 0.000000 2.744278 4.481895 3.868314 1.348654 4.214195 3.149024 1.321678 0.000000 1.745564 3.998991 4.471127 2.362839 5.557776 4.182623 2.381373 1.405657 0.000000 4.371308 6.632864 4.997810 1.426225 2.346941 2.423786 2.688694 2.380262 3.665963 0.000000 2.722182 2.716833 4.023795 3.615493 6.444407 5.049627 2.761200 2.396008 1.380645 4.776201 0.000000 4.014411 1.746001 2.746718 4.084461 6.242191 5.082950 2.382908 2.735915 2.395569 4.929762 1.396142 0.000000 4.464916 2.761874 1.752577 3.524847 5.055822 4.232000 1.322678 2.289761 2.719975 4.010701 2.387319 1.391863 0.000000 5.157499 6.865442 4.953106 2.437829 1.340707 1.210826 3.043233 3.059821 4.329838 1.514955 5.286446 5.260254 4.235040 0.000000 4.921412 6.477017 4.542113 2.092718 2.545097 3.180760 2.556974 2.643889 3.986222 1.090475 4.921048 4.855805 3.793620 2.150617 0.000000 4.713157 7.628302 6.069537 2.014996 2.681177 3.033382 3.740272 3.242699 4.371627 1.090820 5.600419 5.903732 5.060612 2.125564 1.774517 0.000000 2.877226 2.855407 4.898528 4.501285 7.476021 5.965955 3.843003 3.386541 2.143458 5.752024 1.081806 2.153995 3.376175 6.279870 5.941915 6.507302 0.000000 7.037233 8.119047 5.697610 4.328786 0.973197 2.352882 4.503898 4.846978 6.134778 3.205620 6.946612 6.683172 5.504476 1.902563 3.472812 3.541965 7.961369 0.000000 C7H4Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1851,3.3547,.0264;-3.7334,-.391,.3322;-1.4625,-2.6283,-.3107;1.8622,.9947,-.5414;3.87,-1.9303,.0665;2.771,-.6062,1.5285;.1914,-.6021,-.4022;.5717,.6619,-.3347;-.3425,1.6929,-.0572;2.7879,-.051,-.8308;-1.668,1.3642,.146;-2.0578,.0256,.0726;-1.0768,-.9219,-.2049;3.1148,-.8736,.3987;2.4308,-.698,-1.6327;3.7004,.4479,-1.1598;-2.3985,2.133,.3598;4.108,-2.4266,.8692; 0.5694228 0.3592865 0.2343794 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= 356 RedAO= T EigKep= 1.56D-06 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 364 364 364 364 364 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1930.44204735631 -1930.44204736 1 1.925119719864e+03 -6.960194886301e+03 1.908389373453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774590045 LenY= 3774452704 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5526 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2044621630. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.28D-14 1.75D-09 XBig12= 1.77D+02 7.19D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.28D-14 1.75D-09 XBig12= 3.52D+01 1.10D+00. 54 vectors produced by pass 2 Test12= 3.28D-14 1.75D-09 XBig12= 3.76D-01 7.48D-02. 54 vectors produced by pass 3 Test12= 3.28D-14 1.75D-09 XBig12= 3.95D-03 6.51D-03. 54 vectors produced by pass 4 Test12= 3.28D-14 1.75D-09 XBig12= 1.50D-05 6.72D-04. 53 vectors produced by pass 5 Test12= 3.28D-14 1.75D-09 XBig12= 3.70D-08 2.38D-05. 36 vectors produced by pass 6 Test12= 3.28D-14 1.75D-09 XBig12= 6.21D-11 6.22D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.75D-09 XBig12= 8.84D-14 2.91D-08. 1 vectors produced by pass 8 Test12= 3.28D-14 1.75D-09 XBig12= 1.54D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.086 15.298 223.610 -18.294 8.390 124.920 236.623 19.698 249.559 -22.674 11.729 138.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10379.200S Fri Sep 9 14:19:57 2022 -101.57557 -101.57471 -101.57325 -19.19068 -19.18575 -19.13764 -14.35055 -10.32995 -10.30625 -10.29813 -10.26639 -10.26392 -10.25169 -10.22525 -9.49000 -9.48910 -9.48804 -7.25489 -7.25396 -7.25269 -7.24472 -7.24429 -7.24390 -7.24337 -7.24303 -7.24225 -1.13263 -1.11363 -1.04323 -0.99983 -0.90574 -0.90269 -0.86909 -0.80572 -0.79129 -0.74016 -0.67760 -0.65231 -0.63063 -0.56283 -0.55819 -0.53658 -0.51138 -0.50706 -0.49394 -0.47636 -0.47158 -0.45285 -0.44209 -0.43133 -0.42727 -0.40303 -0.38421 -0.37936 -0.36132 -0.35349 -0.34875 -0.34217 -0.33521 -0.32976 -0.31183 -0.30946 -0.29769 -0.25233 -0.06178 -0.03979 -0.02234 -0.01794 -0.00140 0.00080 0.01367 0.01962 0.02933 0.03366 0.04033 0.05022 0.05626 0.05936 0.06564 0.07164 0.07353 0.07958 0.08373 0.08797 0.09225 0.09878 0.10502 0.10697 0.11659 0.11779 0.12049 0.12470 0.13513 0.13855 0.14122 0.14383 0.14647 0.15492 0.16274 0.17267 0.18195 0.18266 0.18785 0.19735 0.19988 0.20515 0.20671 0.21241 0.21586 0.22068 0.22637 0.23086 0.23417 0.24079 0.24235 0.24685 0.25903 0.26242 0.27391 0.27471 0.27552 0.28291 0.28661 0.28871 0.29637 0.29860 0.30273 0.30682 0.30880 0.32147 0.32768 0.33416 0.34651 0.35850 0.36272 0.37019 0.37707 0.39009 0.40740 0.42494 0.43946 0.44966 0.45102 0.45688 0.46071 0.46880 0.47760 0.48033 0.49348 0.51085 0.53262 0.55404 0.55444 0.55639 0.57114 0.58154 0.58747 0.59672 0.60188 0.61065 0.61708 0.63352 0.63658 0.64757 0.67094 0.68741 0.69440 0.71507 0.72621 0.74131 0.75809 0.77084 0.78389 0.80089 0.82269 0.83442 0.84057 0.84367 0.85111 0.85509 0.85940 0.86587 0.86860 0.88838 0.89115 0.90474 0.90957 0.93615 0.93732 0.94294 0.94975 0.96034 0.96457 0.98069 1.00106 1.00221 1.02470 1.07016 1.07119 1.08142 1.08701 1.11664 1.13135 1.14016 1.14893 1.15803 1.16740 1.18405 1.18911 1.21623 1.22459 1.23595 1.24813 1.26251 1.28088 1.29324 1.31181 1.32718 1.35226 1.35906 1.36713 1.42112 1.44028 1.47234 1.49479 1.51648 1.54258 1.54745 1.56684 1.58475 1.60013 1.62820 1.63434 1.65884 1.67352 1.69389 1.71604 1.72726 1.76978 1.78401 1.78854 1.81846 1.83025 1.86509 1.87653 1.93806 1.97554 1.98540 2.02617 2.03272 2.04258 2.05609 2.07452 2.07524 2.11287 2.15938 2.20813 2.22583 2.25063 2.25885 2.26782 2.30946 2.32710 2.33457 2.37958 2.43004 2.45860 2.48238 2.49653 2.50912 2.52463 2.55497 2.56314 2.58406 2.59604 2.62774 2.66442 2.67314 2.74483 2.74689 2.76215 2.77698 2.79739 2.81376 2.85014 2.86606 2.88437 2.88829 2.90612 2.98664 3.01373 3.02709 3.04606 3.06976 3.12797 3.15118 3.16967 3.18087 3.18756 3.20618 3.29088 3.32453 3.35307 3.39286 3.43524 3.49177 3.57315 3.64251 3.66662 3.76676 3.80219 3.82666 3.93823 3.96935 4.00937 4.04085 4.05407 4.18519 4.37210 4.42713 4.97089 5.01383 5.05709 5.15704 5.19122 5.31942 5.41404 5.58426 5.81756 5.83370 9.75537 9.78825 9.79816 23.50108 23.77675 23.81000 23.85663 23.91940 23.95248 24.06824 25.78145 25.82790 25.86260 26.05991 26.09010 26.20061 26.56742 26.65864 26.73920 35.65937 49.85922 49.93165 49.97900 215.74652 215.78200 215.79457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O N C C C C C C C H H H H 0.307769 0.455196 0.446572 -0.047963 -0.226086 -0.394304 0.218721 -2.297369 1.971491 -0.162406 -1.744364 0.572979 -0.371628 0.220574 0.238471 0.243956 0.227266 0.341123 -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 Cl Cl Cl O O O N C C C C C C C 0.307769 0.455196 0.446572 -0.047963 0.115038 -0.394304 0.218721 -2.297369 1.971491 0.320021 -1.517098 0.572979 -0.371628 0.220574 0.00000 7.14816503e-01 -2.60687890e-02 -8.07279233e-01 2.18086159e+02 1.52979020e+01 2.23609592e+02 -1.82939590e+01 8.38982493e+00 1.24919570e+02 -11.9586 0.0022 0.0027 0.0031 5.9756 11.1467 34.0725 40.6329 58.8303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8460 40.5777 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1930.4420474 7.301E-9 2.073E-5 0.1065291 0.1195716 -1930.3224758 -1930.3215316 -1930.3777968 5.3903644,-0.172406,-5.2179585,-9.8802507,3.3447669,1.7328637 C01 [X(C7H4Cl3N1O3)] -0.7292129 0.1054001 -0.7877064 -0.2267986 -0.3414192 0.018777 -0.4469424 -0.9499035 0.0500865 0.0341009 0.0679334 -0.0596469 -1.0378895 -0.107651 -0.1158073 -0.064638 -0.0669568 -0.005903 -0.1341023 -0.0101274 -0.0623487 -0.1810778 -0.3088368 0.0262198 -0.4505235 -1.1025368 0.0733952 0.0427539 0.0853573 -0.08191 -2.5969312 0.3638457 -0.2424027 0.2867409 -0.6758572 0.01569 -0.3546415 0.0702107 -0.463058 -0.8649874 0.5622834 -0.2089662 0.7432019 -1.5534683 0.363812 0.0385963 0.0239582 -0.6012001 -0.7212356 0.2792269 -0.2311069 0.2510558 -0.8646147 0.1014304 -0.2701335 0.3731332 -1.6562167 -1.2965848 -0.0239334 -0.1073825 -0.4341894 -0.8016546 0.0247423 -0.0734202 0.0565645 -0.3329185 2.8457452 -0.1183459 0.2663137 -0.0615726 0.1376657 0.0112163 0.3093953 0.0318909 0.4257049 -0.3917187 0.3408437 -0.0661782 1.0033881 1.3063385 -0.0394046 -0.1736626 -0.133258 -0.0603063 0.8435219 -0.4035683 -0.0508381 -0.6209011 0.645578 -0.1617678 0.1573388 -0.2343501 0.0474355 0.1326526 0.1309844 -0.000792 0.0561619 0.092649 -0.0192772 0.0179409 0.0063437 -0.0410494 1.3306155 0.2099866 0.1588946 -0.1689764 -0.6783811 0.0723071 0.2123782 0.1071269 0.0011181 0.5783254 0.2152931 0.0354491 0.6631326 1.9305837 -0.1569249 -0.0194307 -0.1919719 0.1375772 0.9641127 -0.8419963 0.4590276 -0.8897336 1.9070161 -0.351528 0.2580238 -0.3447943 2.0446729 0.049092 0.0018059 0.099965 0.1143552 0.0170383 0.0311028 0.0228846 0.0485566 0.0573843 -0.0169352 0.038233 0.0029821 -0.001146 0.0718029 -0.055268 -0.0098904 -0.008357 0.1367418 0.134654 0.011214 -0.0085649 0.019781 0.1037561 0.0150411 -0.0090737 0.0124934 0.1893927 0.4554396 -0.0079659 -0.0355901 0.0008055 0.4809447 0.0312496 -0.0490578 0.0392899 0.3186272 222.5276481|15.2761911|219.9764192|14.4527377|-11.1718254|124.1112535 -0.000009998 0.000001392 0.000043284 0.000012196 -0.000006653 -0.000027219 0.000003715 -0.000007816 -0.000044742 -0.000019263 -0.000000159 0.000019675 0.000027305 -0.000028491 0.000003339 0.000026593 0.000013673 0.000034911 -0.000008991 -0.000009871 -0.000007109 0.000014625 0.000006109 0.000021609 -0.000001716 0.000002969 0.000015066 -0.000003958 -0.000013275 0.000003069 -0.000002995 -0.000005813 0.000006226 -0.000027052 -0.000002915 -0.000017447 0.000018924 -0.000023254 -0.000032267 -0.000024248 0.000066492 -0.000046163 -0.000009274 -0.000012139 0.000004846 -0.000007804 -0.000002475 0.000024458 -0.000003685 -0.000002447 0.000013337 0.000015625 0.000024673 -0.000014874 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5912,-3.3103,.0502;3.7382,-.0386,.2255;1.7221,2.4426,-.3698;-2.0015,-.7751,-.4869;-3.6427,2.3632,.1567;-2.6628,.9263,1.5966;-.1552,.6196,-.4034;-.6761,-.5921,-.3175;.1212,-1.7204,-.0583;-2.8087,.3691,-.7577;1.4807,-1.5455,.1067;2.0194,-.2608,.0141;1.1462,.7923,-.2426;-3.0048,1.2277,.4749;-2.4021,.9682,-1.5731;-3.7812,-.0228,-1.0585;2.1238,-2.3925,.3055;-3.7998,2.8861,.9623; Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(C7H4Cl3NO3)] 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 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5912,-3.3103,.0502;3.7382,-.0386,.2255;1.7221,2.4426,-.3698;-2.0015,-.7751,-.4869;-3.6427,2.3632,.1567;-2.6628,.9263,1.5966;-.1552,.6196,-.4034;-.6761,-.5921,-.3175;.1212,-1.7204,-.0583;-2.8087,.3691,-.7577;1.4807,-1.5455,.1067;2.0194,-.2608,.0141;1.1462,.7923,-.2426;-3.0048,1.2277,.4749;-2.4021,.9682,-1.5731;-3.7812,-.0228,-1.0585;2.1238,-2.3925,.3055;-3.7998,2.8861,.9623; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/tr #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 triclopyr CONF1 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 370 A 356 A 356 587 370 64 64 1196.2542073488 18 18 18 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 -0.0187808566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.429372 0.000000 6.214828 3.252045 0.000000 2.950396 5.830459 4.922690 0.000000 6.442980 7.762211 5.391193 3.599541 0.000000 4.963034 6.616996 5.039247 2.770035 2.257975 0.000000 3.979915 3.998460 2.617088 2.315336 3.939094 3.222132 0.000000 2.744278 4.481895 3.868314 1.348654 4.214195 3.149024 1.321678 0.000000 1.745564 3.998991 4.471127 2.362839 5.557776 4.182623 2.381373 1.405657 0.000000 4.371308 6.632864 4.997810 1.426225 2.346941 2.423786 2.688694 2.380262 3.665963 0.000000 2.722182 2.716833 4.023795 3.615493 6.444407 5.049627 2.761200 2.396008 1.380645 4.776201 0.000000 4.014411 1.746001 2.746718 4.084461 6.242191 5.082950 2.382908 2.735915 2.395569 4.929762 1.396142 0.000000 4.464916 2.761874 1.752577 3.524847 5.055822 4.232000 1.322678 2.289761 2.719975 4.010701 2.387319 1.391863 0.000000 5.157499 6.865442 4.953106 2.437829 1.340707 1.210826 3.043233 3.059821 4.329838 1.514955 5.286446 5.260254 4.235040 0.000000 4.921412 6.477017 4.542113 2.092718 2.545097 3.180760 2.556974 2.643889 3.986222 1.090475 4.921048 4.855805 3.793620 2.150617 0.000000 4.713157 7.628302 6.069537 2.014996 2.681177 3.033382 3.740272 3.242699 4.371627 1.090820 5.600419 5.903732 5.060612 2.125564 1.774517 0.000000 2.877226 2.855407 4.898528 4.501285 7.476021 5.965955 3.843003 3.386541 2.143458 5.752024 1.081806 2.153995 3.376175 6.279870 5.941915 6.507302 0.000000 7.037233 8.119047 5.697610 4.328786 0.973197 2.352882 4.503898 4.846978 6.134778 3.205620 6.946612 6.683172 5.504476 1.902563 3.472812 3.541965 7.961369 0.000000 C7H4Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1851,3.3547,.0264;-3.7334,-.391,.3322;-1.4625,-2.6283,-.3107;1.8622,.9947,-.5414;3.87,-1.9303,.0665;2.771,-.6062,1.5285;.1914,-.6021,-.4022;.5717,.6619,-.3347;-.3425,1.6929,-.0572;2.7879,-.051,-.8308;-1.668,1.3642,.146;-2.0578,.0256,.0726;-1.0768,-.9219,-.2049;3.1148,-.8736,.3987;2.4308,-.698,-1.6327;3.7004,.4479,-1.1598;-2.3985,2.133,.3598;4.108,-2.4266,.8692; 0.5694228 0.3592865 0.2343794 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= 356 RedAO= T EigKep= 1.56D-06 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 365 365 365 365 365 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1930.44204735638 -1930.44204735635 0.000000000031 -1930.44204736 2 1.925119719038e+03 -6.960194885686e+03 1.908389373665e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774590045 LenY= 3774452704 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. PT328.100S Fri Sep 9 14:20:19 2022 -101.57557 -101.57471 -101.57325 -19.19068 -19.18575 -19.13764 -14.35055 -10.32995 -10.30625 -10.29813 -10.26639 -10.26392 -10.25169 -10.22525 -9.49000 -9.48910 -9.48804 -7.25489 -7.25396 -7.25269 -7.24472 -7.24429 -7.24390 -7.24337 -7.24303 -7.24225 -1.13263 -1.11363 -1.04323 -0.99983 -0.90574 -0.90269 -0.86909 -0.80572 -0.79129 -0.74016 -0.67760 -0.65231 -0.63063 -0.56283 -0.55819 -0.53658 -0.51138 -0.50706 -0.49394 -0.47636 -0.47158 -0.45285 -0.44209 -0.43133 -0.42727 -0.40303 -0.38421 -0.37936 -0.36132 -0.35349 -0.34875 -0.34217 -0.33521 -0.32976 -0.31183 -0.30946 -0.29769 -0.25233 -0.06178 -0.03979 -0.02234 -0.01794 -0.00140 0.00080 0.01367 0.01962 0.02933 0.03366 0.04033 0.05022 0.05626 0.05936 0.06564 0.07164 0.07353 0.07958 0.08373 0.08797 0.09225 0.09878 0.10502 0.10697 0.11659 0.11779 0.12049 0.12470 0.13513 0.13855 0.14122 0.14383 0.14647 0.15492 0.16274 0.17267 0.18195 0.18266 0.18785 0.19735 0.19988 0.20515 0.20671 0.21241 0.21586 0.22068 0.22637 0.23086 0.23417 0.24079 0.24235 0.24685 0.25903 0.26242 0.27391 0.27471 0.27552 0.28291 0.28661 0.28871 0.29637 0.29860 0.30273 0.30682 0.30880 0.32147 0.32768 0.33416 0.34651 0.35850 0.36272 0.37019 0.37707 0.39009 0.40740 0.42494 0.43946 0.44966 0.45102 0.45688 0.46071 0.46880 0.47760 0.48033 0.49348 0.51085 0.53262 0.55404 0.55444 0.55639 0.57114 0.58154 0.58747 0.59672 0.60188 0.61065 0.61708 0.63352 0.63658 0.64757 0.67094 0.68741 0.69440 0.71507 0.72621 0.74131 0.75809 0.77084 0.78389 0.80089 0.82269 0.83442 0.84057 0.84367 0.85111 0.85509 0.85940 0.86587 0.86860 0.88838 0.89115 0.90474 0.90957 0.93615 0.93732 0.94294 0.94975 0.96034 0.96457 0.98069 1.00106 1.00221 1.02470 1.07016 1.07119 1.08142 1.08701 1.11664 1.13135 1.14016 1.14893 1.15803 1.16740 1.18405 1.18911 1.21623 1.22459 1.23595 1.24813 1.26251 1.28088 1.29324 1.31181 1.32718 1.35226 1.35906 1.36713 1.42112 1.44028 1.47234 1.49479 1.51648 1.54258 1.54745 1.56684 1.58475 1.60013 1.62820 1.63434 1.65884 1.67352 1.69389 1.71604 1.72726 1.76978 1.78401 1.78854 1.81846 1.83025 1.86509 1.87653 1.93806 1.97554 1.98540 2.02617 2.03272 2.04258 2.05609 2.07452 2.07524 2.11287 2.15938 2.20813 2.22583 2.25063 2.25885 2.26782 2.30946 2.32710 2.33457 2.37958 2.43004 2.45860 2.48238 2.49653 2.50912 2.52463 2.55497 2.56314 2.58406 2.59604 2.62774 2.66442 2.67314 2.74483 2.74689 2.76215 2.77698 2.79739 2.81376 2.85014 2.86606 2.88437 2.88829 2.90612 2.98664 3.01373 3.02709 3.04606 3.06976 3.12797 3.15118 3.16967 3.18087 3.18756 3.20618 3.29088 3.32453 3.35307 3.39286 3.43524 3.49177 3.57315 3.64251 3.66662 3.76676 3.80219 3.82666 3.93823 3.96935 4.00937 4.04085 4.05407 4.18519 4.37210 4.42713 4.97089 5.01383 5.05709 5.15704 5.19122 5.31942 5.41404 5.58426 5.81756 5.83370 9.75537 9.78825 9.79816 23.50108 23.77675 23.81000 23.85663 23.91940 23.95248 24.06824 25.78145 25.82790 25.86260 26.05991 26.09010 26.20061 26.56742 26.65864 26.73920 35.65937 49.85922 49.93165 49.97900 215.74652 215.78200 215.79457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O N C C C C C C C H H H H 0.307769 0.455196 0.446572 -0.047963 -0.226086 -0.394304 0.218721 -2.297369 1.971491 -0.162406 -1.744364 0.572979 -0.371628 0.220574 0.238471 0.243956 0.227266 0.341123 -0.00000 1.8169 -0.0663 -2.0519 2.7415 -86.4143 -99.5586 -103.1042 -12.1862 -4.5843 -2.5258 9.9447 -3.1996 -6.7452 -12.1862 -4.5843 -2.5258 87.7672 -23.2200 -10.5792 17.8808 -20.1311 0.8131 3.5764 -3.9976 14.6854 -16.2398 -2846.0045 -1859.3459 -284.3610 -145.9395 31.5758 -82.3579 -25.5418 -26.0718 0.1321 -746.9034 -576.7385 -368.1300 -71.1520 47.2327 -13.4257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-09T00:00:00.000 0 Wavefunction triclopyr CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1930.4420474 RMSD=7.018e-09 Dipole=-0.7292125,0.1054002,-0.7877063 Quadrupole=5.3903654,-0.1724071,-5.2179583,-9.8802513,3.344767,1.7328639 PG=C01 [X(C7H4Cl3N1O3)] 0 -0.5911533519 -3.3103132993 0.0502454025 0 3.7382201258 -0.0386311264 0.2254507814 0 1.7221000464 2.4426416347 -0.369816372 0 -2.0015030722 -0.775113267 -0.4868863784 0 -3.6427345961 2.3631792338 0.156676505 0 -2.6628324567 0.9262555939 1.5966400788 0 -0.1552411769 0.6195636923 -0.4033744095 0 -0.6761059745 -0.5921104686 -0.3174744776 0 0.1211714604 -1.7204062247 -0.0583041324 0 -2.8086879281 0.3690965579 -0.7577252612 0 1.4807211176 -1.5455404056 0.1066999555 0 2.0193559486 -0.2608164788 0.0141270264 0 1.146224864 0.7922718998 -0.2426412228 0 -3.0048071791 1.2277184615 0.4749121298 0 -2.4020695925 0.9681812434 -1.5731360176 0 -3.7812304288 -0.0227802037 -1.0585290182 0 2.123775658 -2.3924612082 0.3054697854 0 -3.7998211254 2.8860793759 0.962289289 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(C7H4Cl3NO3)] 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 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5912,-3.3103,.0502;3.7382,-.0386,.2255;1.7221,2.4426,-.3698;-2.0015,-.7751,-.4869;-3.6427,2.3632,.1567;-2.6628,.9263,1.5966;-.1552,.6196,-.4034;-.6761,-.5921,-.3175;.1212,-1.7204,-.0583;-2.8087,.3691,-.7577;1.4807,-1.5455,.1067;2.0194,-.2608,.0141;1.1462,.7923,-.2426;-3.0048,1.2277,.4749;-2.4021,.9682,-1.5731;-3.7812,-.0228,-1.0585;2.1238,-2.3925,.3055;-3.7998,2.8861,.9623; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/tr #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 triclopyr CONF1 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 370 A 356 A 356 587 370 64 64 1196.2542073488 18 18 18 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 -0.0187808566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.429372 0.000000 6.214828 3.252045 0.000000 2.950396 5.830459 4.922690 0.000000 6.442980 7.762211 5.391193 3.599541 0.000000 4.963034 6.616996 5.039247 2.770035 2.257975 0.000000 3.979915 3.998460 2.617088 2.315336 3.939094 3.222132 0.000000 2.744278 4.481895 3.868314 1.348654 4.214195 3.149024 1.321678 0.000000 1.745564 3.998991 4.471127 2.362839 5.557776 4.182623 2.381373 1.405657 0.000000 4.371308 6.632864 4.997810 1.426225 2.346941 2.423786 2.688694 2.380262 3.665963 0.000000 2.722182 2.716833 4.023795 3.615493 6.444407 5.049627 2.761200 2.396008 1.380645 4.776201 0.000000 4.014411 1.746001 2.746718 4.084461 6.242191 5.082950 2.382908 2.735915 2.395569 4.929762 1.396142 0.000000 4.464916 2.761874 1.752577 3.524847 5.055822 4.232000 1.322678 2.289761 2.719975 4.010701 2.387319 1.391863 0.000000 5.157499 6.865442 4.953106 2.437829 1.340707 1.210826 3.043233 3.059821 4.329838 1.514955 5.286446 5.260254 4.235040 0.000000 4.921412 6.477017 4.542113 2.092718 2.545097 3.180760 2.556974 2.643889 3.986222 1.090475 4.921048 4.855805 3.793620 2.150617 0.000000 4.713157 7.628302 6.069537 2.014996 2.681177 3.033382 3.740272 3.242699 4.371627 1.090820 5.600419 5.903732 5.060612 2.125564 1.774517 0.000000 2.877226 2.855407 4.898528 4.501285 7.476021 5.965955 3.843003 3.386541 2.143458 5.752024 1.081806 2.153995 3.376175 6.279870 5.941915 6.507302 0.000000 7.037233 8.119047 5.697610 4.328786 0.973197 2.352882 4.503898 4.846978 6.134778 3.205620 6.946612 6.683172 5.504476 1.902563 3.472812 3.541965 7.961369 0.000000 C7H4Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1851,3.3547,.0264;-3.7334,-.391,.3322;-1.4625,-2.6283,-.3107;1.8622,.9947,-.5414;3.87,-1.9303,.0665;2.771,-.6062,1.5285;.1914,-.6021,-.4022;.5717,.6619,-.3347;-.3425,1.6929,-.0572;2.7879,-.051,-.8308;-1.668,1.3642,.146;-2.0578,.0256,.0726;-1.0768,-.9219,-.2049;3.1148,-.8736,.3987;2.4308,-.698,-1.6327;3.7004,.4479,-1.1598;-2.3985,2.133,.3598;4.108,-2.4266,.8692; 0.5694228 0.3592865 0.2343794 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= 356 RedAO= T EigKep= 1.56D-06 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 365 365 365 365 365 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1930.44204735638 -1930.44204735635 0.000000000027 -1930.44204736 2 1.925119719038e+03 -6.960194885686e+03 1.908389373665e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774590045 LenY= 3774452704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5520 272.37 0.1479 0.000 63 66 -0.16055 64 65 0.67749 -1930.27476295 2 Singlet-A 5.2786 234.88 0.0001 0.000 64 67 0.64636 64 68 0.26622 3 Singlet-A 5.3795 230.47 0.2215 0.000 63 65 0.23761 64 66 0.64203 64 68 0.10061 4 Singlet-A 5.5970 221.52 0.0036 0.000 61 65 0.54498 62 65 0.36601 64 68 0.17197 5 Singlet-A 5.6185 220.67 0.0132 0.000 61 65 -0.20172 62 68 -0.12131 64 67 -0.23352 64 68 0.59224 6 Singlet-A 5.8972 210.24 0.0012 0.000 64 69 0.65482 64 73 -0.10015 7 Singlet-A 5.9653 207.84 0.0386 0.000 61 65 -0.27462 61 67 -0.10323 62 65 0.36981 62 67 0.10127 62 68 -0.21388 63 65 -0.35925 64 66 0.11013 64 68 -0.14239 64 69 -0.16079 8 Singlet-A 6.0456 205.08 0.2166 0.000 61 65 -0.10837 61 68 0.13611 62 65 0.24892 62 67 0.16322 62 68 -0.18471 63 65 0.51229 64 66 -0.21279 9 Singlet-A 6.1266 202.37 0.0063 0.000 61 66 -0.32281 62 65 -0.10952 62 66 -0.23054 64 70 0.53121 64 71 0.11646 10 Singlet-A 6.1350 202.09 0.0046 0.000 61 66 0.45263 62 66 0.29344 64 70 0.40506 PT7710.500S Fri Sep 9 14:28:24 2022 -101.57557 -101.57471 -101.57325 -19.19068 -19.18575 -19.13764 -14.35055 -10.32995 -10.30625 -10.29813 -10.26639 -10.26392 -10.25169 -10.22525 -9.49000 -9.48910 -9.48804 -7.25489 -7.25396 -7.25269 -7.24472 -7.24429 -7.24390 -7.24337 -7.24303 -7.24225 -1.13263 -1.11363 -1.04323 -0.99983 -0.90574 -0.90269 -0.86909 -0.80572 -0.79129 -0.74016 -0.67760 -0.65231 -0.63063 -0.56283 -0.55819 -0.53658 -0.51138 -0.50706 -0.49394 -0.47636 -0.47158 -0.45285 -0.44209 -0.43133 -0.42727 -0.40303 -0.38421 -0.37936 -0.36132 -0.35349 -0.34875 -0.34217 -0.33521 -0.32976 -0.31183 -0.30946 -0.29769 -0.25233 -0.06178 -0.03979 -0.02234 -0.01794 -0.00140 0.00080 0.01367 0.01962 0.02933 0.03366 0.04033 0.05022 0.05626 0.05936 0.06564 0.07164 0.07353 0.07958 0.08373 0.08797 0.09225 0.09878 0.10502 0.10697 0.11659 0.11779 0.12049 0.12470 0.13513 0.13855 0.14122 0.14383 0.14647 0.15492 0.16274 0.17267 0.18195 0.18266 0.18785 0.19735 0.19988 0.20515 0.20671 0.21241 0.21586 0.22068 0.22637 0.23086 0.23417 0.24079 0.24235 0.24685 0.25903 0.26242 0.27391 0.27471 0.27552 0.28291 0.28661 0.28871 0.29637 0.29860 0.30273 0.30682 0.30880 0.32147 0.32768 0.33416 0.34651 0.35850 0.36272 0.37019 0.37707 0.39009 0.40740 0.42494 0.43946 0.44966 0.45102 0.45688 0.46071 0.46880 0.47760 0.48033 0.49348 0.51085 0.53262 0.55404 0.55444 0.55639 0.57114 0.58154 0.58747 0.59672 0.60188 0.61065 0.61708 0.63352 0.63658 0.64757 0.67094 0.68741 0.69440 0.71507 0.72621 0.74131 0.75809 0.77084 0.78389 0.80089 0.82269 0.83442 0.84057 0.84367 0.85111 0.85509 0.85940 0.86587 0.86860 0.88838 0.89115 0.90474 0.90957 0.93615 0.93732 0.94294 0.94975 0.96034 0.96457 0.98069 1.00106 1.00221 1.02470 1.07016 1.07119 1.08142 1.08701 1.11664 1.13135 1.14016 1.14893 1.15803 1.16740 1.18405 1.18911 1.21623 1.22459 1.23595 1.24813 1.26251 1.28088 1.29324 1.31181 1.32718 1.35226 1.35906 1.36713 1.42112 1.44028 1.47234 1.49479 1.51648 1.54258 1.54745 1.56684 1.58475 1.60013 1.62820 1.63434 1.65884 1.67352 1.69389 1.71604 1.72726 1.76978 1.78401 1.78854 1.81846 1.83025 1.86509 1.87653 1.93806 1.97554 1.98540 2.02617 2.03272 2.04258 2.05609 2.07452 2.07524 2.11287 2.15938 2.20813 2.22583 2.25063 2.25885 2.26782 2.30946 2.32710 2.33457 2.37958 2.43004 2.45860 2.48238 2.49653 2.50912 2.52463 2.55497 2.56314 2.58406 2.59604 2.62774 2.66442 2.67314 2.74483 2.74689 2.76215 2.77698 2.79739 2.81376 2.85014 2.86606 2.88437 2.88829 2.90612 2.98664 3.01373 3.02709 3.04606 3.06976 3.12797 3.15118 3.16967 3.18087 3.18756 3.20618 3.29088 3.32453 3.35307 3.39286 3.43524 3.49177 3.57315 3.64251 3.66662 3.76676 3.80219 3.82666 3.93823 3.96935 4.00937 4.04085 4.05407 4.18519 4.37210 4.42713 4.97089 5.01383 5.05709 5.15704 5.19122 5.31942 5.41404 5.58426 5.81756 5.83370 9.75537 9.78825 9.79816 23.50108 23.77675 23.81000 23.85663 23.91940 23.95248 24.06824 25.78145 25.82790 25.86260 26.05991 26.09010 26.20061 26.56742 26.65864 26.73920 35.65937 49.85922 49.93165 49.97900 215.74652 215.78200 215.79457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O N C C C C C C C H H H H 0.307769 0.455196 0.446572 -0.047963 -0.226086 -0.394304 0.218721 -2.297369 1.971491 -0.162406 -1.744364 0.572979 -0.371628 0.220574 0.238471 0.243956 0.227266 0.341123 -0.00000 1.8169 -0.0663 -2.0519 2.7415 -86.4143 -99.5586 -103.1042 -12.1862 -4.5843 -2.5258 9.9447 -3.1996 -6.7452 -12.1862 -4.5843 -2.5258 87.7672 -23.2200 -10.5792 17.8808 -20.1311 0.8131 3.5764 -3.9976 14.6854 -16.2398 -2846.0045 -1859.3459 -284.3610 -145.9395 31.5758 -82.3579 -25.5418 -26.0718 0.1321 -746.9034 -576.7385 -368.1300 -71.1520 47.2327 -13.4257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-09T00:00:00.000 0 Electronic spectrum triclopyr CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1930.4420474 RMSD=6.973e-09 PG=C01 [X(C7H4Cl3N1O3)] 0 -0.5911533519 -3.3103132993 0.0502454025 0 3.7382201258 -0.0386311264 0.2254507814 0 1.7221000464 2.4426416347 -0.369816372 0 -2.0015030722 -0.775113267 -0.4868863784 0 -3.6427345961 2.3631792338 0.156676505 0 -2.6628324567 0.9262555939 1.5966400788 0 -0.1552411769 0.6195636923 -0.4033744095 0 -0.6761059745 -0.5921104686 -0.3174744776 0 0.1211714604 -1.7204062247 -0.0583041324 0 -2.8086879281 0.3690965579 -0.7577252612 0 1.4807211176 -1.5455404056 0.1066999555 0 2.0193559486 -0.2608164788 0.0141270264 0 1.146224864 0.7922718998 -0.2426412228 0 -3.0048071791 1.2277184615 0.4749121298 0 -2.4020695925 0.9681812434 -1.5731360176 0 -3.7812304288 -0.0227802037 -1.0585290182 0 2.123775658 -2.3924612082 0.3054697854 0 -3.7998211254 2.8860793759 0.962289289 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(C7H4Cl3NO3)] 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 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5912,-3.3103,.0502;3.7382,-.0386,.2255;1.7221,2.4426,-.3698;-2.0015,-.7751,-.4869;-3.6427,2.3632,.1567;-2.6628,.9263,1.5966;-.1552,.6196,-.4034;-.6761,-.5921,-.3175;.1212,-1.7204,-.0583;-2.8087,.3691,-.7577;1.4807,-1.5455,.1067;2.0194,-.2608,.0141;1.1462,.7923,-.2426;-3.0048,1.2277,.4749;-2.4021,.9682,-1.5731;-3.7812,-.0228,-1.0585;2.1238,-2.3925,.3055;-3.7998,2.8861,.9623; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/tr #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 triclopyr CONF1 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 690 A 606 A 606 907 690 64 64 1196.2542073488 18 18 18 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 -0.0187808566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.429372 0.000000 6.214828 3.252045 0.000000 2.950396 5.830459 4.922690 0.000000 6.442980 7.762211 5.391193 3.599541 0.000000 4.963034 6.616996 5.039247 2.770035 2.257975 0.000000 3.979915 3.998460 2.617088 2.315336 3.939094 3.222132 0.000000 2.744278 4.481895 3.868314 1.348654 4.214195 3.149024 1.321678 0.000000 1.745564 3.998991 4.471127 2.362839 5.557776 4.182623 2.381373 1.405657 0.000000 4.371308 6.632864 4.997810 1.426225 2.346941 2.423786 2.688694 2.380262 3.665963 0.000000 2.722182 2.716833 4.023795 3.615493 6.444407 5.049627 2.761200 2.396008 1.380645 4.776201 0.000000 4.014411 1.746001 2.746718 4.084461 6.242191 5.082950 2.382908 2.735915 2.395569 4.929762 1.396142 0.000000 4.464916 2.761874 1.752577 3.524847 5.055822 4.232000 1.322678 2.289761 2.719975 4.010701 2.387319 1.391863 0.000000 5.157499 6.865442 4.953106 2.437829 1.340707 1.210826 3.043233 3.059821 4.329838 1.514955 5.286446 5.260254 4.235040 0.000000 4.921412 6.477017 4.542113 2.092718 2.545097 3.180760 2.556974 2.643889 3.986222 1.090475 4.921048 4.855805 3.793620 2.150617 0.000000 4.713157 7.628302 6.069537 2.014996 2.681177 3.033382 3.740272 3.242699 4.371627 1.090820 5.600419 5.903732 5.060612 2.125564 1.774517 0.000000 2.877226 2.855407 4.898528 4.501285 7.476021 5.965955 3.843003 3.386541 2.143458 5.752024 1.081806 2.153995 3.376175 6.279870 5.941915 6.507302 0.000000 7.037233 8.119047 5.697610 4.328786 0.973197 2.352882 4.503898 4.846978 6.134778 3.205620 6.946612 6.683172 5.504476 1.902563 3.472812 3.541965 7.961369 0.000000 C7H4Cl3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.4387999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;2;3;7;4;5;6;15;16;17;18/rA:18nCl0Cl0Cl0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1851,3.3547,.0264;-3.7334,-.391,.3322;-1.4625,-2.6283,-.3107;1.8622,.9947,-.5414;3.87,-1.9303,.0665;2.771,-.6062,1.5285;.1914,-.6021,-.4022;.5717,.6619,-.3347;-.3425,1.6929,-.0572;2.7879,-.051,-.8308;-1.668,1.3642,.146;-2.0578,.0256,.0726;-1.0768,-.9219,-.2049;3.1148,-.8736,.3987;2.4308,-.698,-1.6327;3.7004,.4479,-1.1598;-2.3985,2.133,.3598;4.108,-2.4266,.8692; 0.5694228 0.3592865 0.2343794 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= 606 RedAO= T EigKep= 1.19D-06 NBF= 606 NBsUse= 605 1.00D-06 EigRej= 8.86D-07 NBFU= 605 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= 678 678 678 678 678 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1930.44342208039 -1930.49634919895 -0.052927118558 -1930.49622729604 0.000121902909 -1930.49681829003 -0.000590993992 -1930.49686663235 -0.000048342319 -1930.49686983786 -0.000003205515 -1930.49687062408 -0.000000786213 -1930.49687064169 -0.000000017614 -1930.49687064605 -0.000000004359 -1930.49687064618 -0.000000000135 -1930.49687064625 -0.000000000067 -1930.49687064621 0.000000000038 -1930.49687064630 -0.000000000089 -1930.49687065 13 1.924888459696e+03 -6.960390708083e+03 1.908761632113e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773904309 LenY= 3773427519 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. PT8202.400S Fri Sep 9 14:37:01 2022 -101.57281 -101.57228 -101.57109 -19.18971 -19.18471 -19.13561 -14.34782 -10.32629 -10.30278 -10.29470 -10.26299 -10.26079 -10.24907 -10.22236 -9.48733 -9.48683 -9.48591 -7.25147 -7.25093 -7.24979 -7.24248 -7.24204 -7.24203 -7.24151 -7.24130 -7.24055 -1.12853 -1.10959 -1.03932 -0.99526 -0.90177 -0.89847 -0.86551 -0.80247 -0.78831 -0.73717 -0.67439 -0.64902 -0.62737 -0.55965 -0.55545 -0.53479 -0.50916 -0.50476 -0.49185 -0.47378 -0.46965 -0.45071 -0.43915 -0.43004 -0.42495 -0.40181 -0.38309 -0.37831 -0.36037 -0.35216 -0.34775 -0.34076 -0.33443 -0.32840 -0.31015 -0.30802 -0.29630 -0.25075 -0.06200 -0.04005 -0.02290 -0.01716 -0.00218 -0.00023 0.01244 0.01815 0.02630 0.03208 0.03879 0.04858 0.05379 0.05725 0.06425 0.06945 0.07193 0.07745 0.08115 0.08551 0.09110 0.09676 0.10228 0.10397 0.11200 0.11404 0.11770 0.12008 0.13263 0.13402 0.13844 0.14215 0.14332 0.15181 0.15987 0.16664 0.17169 0.17687 0.18056 0.18919 0.19339 0.19878 0.19993 0.20142 0.20666 0.20982 0.21474 0.22161 0.22692 0.22876 0.23289 0.23743 0.24147 0.24645 0.25277 0.25448 0.26401 0.26454 0.26941 0.27461 0.27683 0.27764 0.28355 0.28643 0.28920 0.29820 0.29964 0.30313 0.30749 0.32163 0.32630 0.33772 0.33877 0.34247 0.34762 0.35435 0.35704 0.36451 0.36849 0.37251 0.37809 0.38198 0.38754 0.39285 0.40324 0.40781 0.41280 0.42507 0.42722 0.43140 0.43855 0.44529 0.44684 0.45877 0.46540 0.47090 0.48216 0.49270 0.50497 0.50962 0.51245 0.52223 0.52806 0.53265 0.54503 0.55110 0.55443 0.56467 0.57194 0.58006 0.58927 0.59057 0.59531 0.60392 0.60977 0.61447 0.62128 0.62289 0.62965 0.63678 0.64481 0.64835 0.65283 0.66736 0.67940 0.68318 0.69399 0.69874 0.71031 0.72059 0.73523 0.73810 0.74353 0.74985 0.76547 0.76821 0.77632 0.78963 0.79967 0.82074 0.82760 0.83959 0.84419 0.86196 0.87168 0.88079 0.88945 0.89425 0.92338 0.93271 0.94176 0.95764 0.96355 0.97395 0.98884 0.99252 0.99965 1.01294 1.02381 1.03493 1.04097 1.04487 1.05048 1.07619 1.07883 1.08375 1.09319 1.09469 1.10347 1.11097 1.11521 1.12091 1.12625 1.13105 1.13756 1.14055 1.14543 1.15176 1.15819 1.16322 1.16528 1.17110 1.18673 1.18834 1.19491 1.20869 1.21784 1.22946 1.23091 1.23827 1.24747 1.25273 1.25787 1.26392 1.27640 1.28544 1.29876 1.30755 1.30861 1.31548 1.32487 1.33150 1.34861 1.35512 1.36306 1.36670 1.39657 1.40731 1.41638 1.42165 1.43182 1.44265 1.44311 1.45695 1.46613 1.47568 1.49280 1.50440 1.51199 1.52034 1.54339 1.56203 1.58111 1.59707 1.60597 1.61505 1.62933 1.63898 1.66238 1.68987 1.69584 1.72488 1.74184 1.75845 1.77300 1.78723 1.80582 1.81548 1.83595 1.84154 1.85629 1.87778 1.89953 1.91252 1.92563 1.93778 1.95888 1.97109 1.98934 1.99876 2.01694 2.03375 2.05107 2.05706 2.06509 2.06732 2.07894 2.09607 2.10478 2.10811 2.12505 2.12984 2.13645 2.15351 2.16248 2.16827 2.18317 2.18766 2.20042 2.21134 2.23887 2.24408 2.24799 2.25988 2.27669 2.28012 2.29149 2.30569 2.32484 2.35061 2.35711 2.37836 2.38864 2.40827 2.43269 2.44458 2.49209 2.55360 2.55829 2.56515 2.57507 2.60262 2.61580 2.65171 2.65723 2.66784 2.70318 2.71642 2.74172 2.77278 2.78865 2.80142 2.81015 2.82764 2.83122 2.84637 2.86355 2.87512 2.88945 2.91433 2.91996 2.93045 2.93968 2.95252 2.95430 2.96312 2.98031 2.99602 3.01774 3.03122 3.04039 3.05883 3.08194 3.11341 3.13284 3.16435 3.17193 3.19221 3.20600 3.21378 3.22099 3.25679 3.25963 3.27302 3.28115 3.29014 3.30958 3.31681 3.35890 3.37123 3.38927 3.39210 3.41254 3.42657 3.43751 3.44855 3.46813 3.50013 3.52491 3.55093 3.55772 3.56950 3.58649 3.60345 3.61907 3.65639 3.66354 3.67834 3.70514 3.72456 3.75985 3.77176 3.78685 3.80290 3.82160 3.86363 3.88752 3.90462 3.94289 3.94957 3.96938 4.04495 4.06917 4.08926 4.13803 4.13875 4.16630 4.18686 4.19558 4.19806 4.20781 4.24176 4.30503 4.32417 4.33200 4.34448 4.36533 4.37845 4.40701 4.41753 4.43210 4.46752 4.50269 4.52707 4.54888 4.56386 4.58783 4.59656 4.64603 4.65171 4.75836 4.81459 4.82540 4.85988 4.94002 5.04033 5.06750 5.09385 5.11121 5.12304 5.14226 5.14935 5.15650 5.16403 5.19993 5.20833 5.21268 5.22765 5.25170 5.25605 5.26004 5.27880 5.29442 5.33063 5.34148 5.35515 5.37083 5.38018 5.41046 5.42814 5.45362 5.46486 5.49512 5.54496 5.56410 5.58434 5.60863 5.63400 5.64476 5.69165 5.77783 5.78918 5.85226 5.86639 5.87918 5.92674 5.94089 5.96854 6.01619 6.02188 6.03880 6.22583 6.31317 6.41687 6.57173 6.77089 6.87817 6.94718 6.95144 7.03605 7.08953 7.10842 7.13207 7.16606 7.18658 7.25452 7.26265 7.28672 7.31802 7.35514 7.36798 7.40009 7.42882 7.47931 7.49741 7.53961 7.57395 7.58921 7.61401 7.73681 7.79914 7.85453 7.87619 7.89224 7.96102 8.01902 8.05478 8.13450 8.18986 8.23663 8.35217 8.39214 8.44953 8.54382 8.79981 10.00088 10.07991 10.11394 10.40468 10.52924 10.71373 11.12942 11.49689 14.34526 14.37065 14.39177 14.41618 14.43713 14.47672 14.49263 14.55355 14.66837 14.71490 14.85829 14.99862 15.02847 15.11431 15.21112 24.11493 24.37801 24.85759 25.03789 25.17405 25.32748 25.63042 25.90075 26.06963 26.14055 26.79023 27.07562 27.21025 27.96118 28.32120 28.58670 36.36523 50.16159 50.27202 50.45394 216.02353 216.08934 216.12540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O N C C C C C C C H H H H -0.338587 -0.211857 -0.531074 -0.694772 -0.572279 -0.796875 -0.829160 0.403952 1.180662 0.135040 -0.665620 1.308016 -0.211603 0.914513 0.220107 0.191239 0.177329 0.320968 -0.00000 1.9171 -0.0347 -2.1228 2.8606 -86.2441 -99.0932 -102.5995 -11.9410 -4.7967 -2.4353 9.7348 -3.1143 -6.6206 -11.9410 -4.7967 -2.4353 88.8280 -23.6184 -10.4986 18.2333 -20.0293 -0.5161 3.3503 -3.7955 14.1549 -15.6681 -2842.4205 -1857.3373 -282.5691 -146.0925 27.9923 -82.3032 -25.3116 -25.8677 0.1184 -743.1925 -574.9782 -366.3542 -68.8636 45.7162 -12.8695 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-09T00:00:00.000 0 Single Point triclopyr CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1930.4968706 RMSD=2.180e-09 Dipole=-0.7705524,0.0975175,-0.8144529 Quadrupole=5.2871953,-0.154046,-5.1331493,-9.6796818,3.4986543,1.6424896 PG=C01 [X(C7H4Cl3N1O3)] 0 -0.5911533519 -3.3103132993 0.0502454025 0 3.7382201258 -0.0386311264 0.2254507814 0 1.7221000464 2.4426416347 -0.369816372 0 -2.0015030722 -0.775113267 -0.4868863784 0 -3.6427345961 2.3631792338 0.156676505 0 -2.6628324567 0.9262555939 1.5966400788 0 -0.1552411769 0.6195636923 -0.4033744095 0 -0.6761059745 -0.5921104686 -0.3174744776 0 0.1211714604 -1.7204062247 -0.0583041324 0 -2.8086879281 0.3690965579 -0.7577252612 0 1.4807211176 -1.5455404056 0.1066999555 0 2.0193559486 -0.2608164788 0.0141270264 0 1.146224864 0.7922718998 -0.2426412228 0 -3.0048071791 1.2277184615 0.4749121298 0 -2.4020695925 0.9681812434 -1.5731360176 0 -3.7812304288 -0.0227802037 -1.0585290182 0 2.123775658 -2.3924612082 0.3054697854 0 -3.7998211254 2.8860793759 0.962289289