Gaussian 16 GINC-BELVIS26 APULGAR Optimization picloram CONF2 water EM64L-G16RevC.01 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 60 60 328 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(C6H3Cl3N2O2)] C1[X(C6H3Cl3N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 238.4353999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3619,-1.7497,-.2251;2.9804,-1.0996,-.0026;2.4836,1.9701,.3192;-3.1357,1.088,-1.0103;-2.7275,2.0569,.9679;-.0429,1.4348,.1697;.4606,-2.6587,-.2465;.3003,-1.3425,-.1207;-.9739,-.736,-.117;-1.0878,.6283,.0238;1.3877,-.4598,.0077;1.151,.8952,.151;-2.4112,1.3307,.0613;1.3729,-3.0796,-.2095;-.3295,-3.2771,-.3087;-3.9914,1.5439,-.9545; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4133961/Gau-13999.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4133961/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/piclo #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 picloram CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 7 7 7 8 8 9 10 11 9 11 12 13 16 13 10 12 8 14 15 9 11 10 13 12 1.7222 1.7164 1.7203 1.3161 0.9712 1.2039 1.3281 1.3102 1.332 1.0053 1.0053 1.4112 1.4065 1.3762 1.4987 1.3829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 8 8 14 7 7 9 1 1 8 6 6 9 2 2 8 3 3 6 4 4 5 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 12 14 15 15 9 11 11 8 10 10 9 13 13 8 12 12 6 11 11 5 10 10 110.5916 117.7248 121.2957 121.2688 117.2617 122.2561 122.3937 115.3487 118.3293 121.5518 120.069 123.2407 114.0422 122.6991 118.8769 121.648 119.4723 116.5556 119.3204 124.124 125.4332 112.2921 122.2444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 10 10 14 14 15 15 7 7 11 11 7 7 9 9 1 1 8 8 6 6 9 9 2 2 8 8 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 10 10 12 12 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 5 10 9 13 3 11 9 11 9 11 1 10 1 10 2 12 2 12 6 13 6 13 4 5 4 5 3 6 3 6 -2.7923 179.183 1.3638 179.8587 179.1237 -0.9362 -177.4582 3.0141 -2.3811 178.0912 2.1405 179.6126 -178.3009 -0.8287 0.1927 -179.2208 -179.3654 1.2212 176.9183 -1.4483 -0.4706 -178.8371 124.6186 -53.4784 -56.8773 125.0256 0.1635 -179.7751 179.5601 -0.3784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 341 A 328 A 543 341 1102.8355180911 16 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= 328 RedAO= T EigKep= 1.48D-06 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Berny optimization. local minimum Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00843 0.01925 0.02025 0.02159 0.02204 0.02341 0.02415 0.02520 0.02583 0.02614 0.02697 0.02796 0.06674 0.15258 0.15997 0.16185 0.20073 0.23410 0.24990 0.24995 0.24999 0.25000 0.25024 0.25090 0.28145 0.30772 0.31886 0.33011 0.33829 0.35405 0.42209 0.43270 0.46763 0.46808 0.48340 0.50855 0.53179 0.55418 0.59205 0.60293 0.63154 0.97779 -6.08965692e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.31196 3.30055 3.31818 2.52189 1.84066 2.29008 2.53240 2.49061 2.54021 1.90522 1.90507 2.68377 2.67563 2.61436 2.84821 2.62792 1.91228 2.05723 2.11382 2.11348 2.05294 2.13329 2.13288 2.01701 2.06502 2.12139 2.09614 2.14647 1.98288 2.15345 2.06980 2.13175 2.08159 2.01651 2.09908 2.16759 2.17216 1.96946 2.14100 -0.04082 3.13618 0.02709 3.13960 3.12903 -0.01521 -3.10132 0.04558 -0.04410 3.10279 0.03623 3.14010 -3.11033 -0.00647 0.00216 -3.12913 -3.13446 0.01743 3.08632 -0.02336 -0.01630 -3.12598 2.16262 -0.94429 -1.00819 2.16808 0.00066 -3.13816 3.13158 -0.00725 0.00002 -0.00007 0.00000 0.00011 -0.00004 -0.00017 0.00008 -0.00013 -0.00010 0.00000 0.00002 0.00002 0.00009 0.00000 -0.00004 -0.00006 -0.00007 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00009 -0.00004 -0.00007 0.00006 0.00001 -0.00002 -0.00009 0.00011 0.00010 -0.00009 -0.00001 0.00008 -0.00014 0.00006 0.00005 -0.00009 0.00004 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00001 0.00006 -0.00005 0.00002 0.00005 0.00001 0.00001 -0.00004 -0.00005 0.00004 0.00003 -0.00005 -0.00008 -0.00004 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00009 -0.00006 0.00004 -0.00007 0.00003 0.00008 -0.00007 -0.00001 0.00003 -0.00006 0.00002 0.00001 0.00003 -0.00004 -0.00005 -0.00000 0.00006 -0.00011 0.00001 -0.00004 0.00004 -0.00001 0.00004 -0.00000 0.00009 -0.00006 0.00014 -0.00001 0.00003 0.00007 -0.00002 0.00003 -0.00019 -0.00000 -0.00003 0.00016 -0.00014 -0.00010 -0.00031 -0.00027 -0.00001 0.00005 -0.00006 -0.00000 0.00007 -0.00028 0.00017 0.00031 -0.00009 -0.00032 0.00029 -0.00024 -0.00027 -0.00000 0.00001 0.00014 0.00030 -0.00011 -0.00023 -0.00004 -0.00022 0.00001 -0.00004 0.00001 0.00002 -0.00013 0.00036 -0.00023 -0.00019 -0.00007 0.00025 -0.00018 -0.00017 0.00034 0.00016 -0.00014 -0.00002 0.00020 -0.00037 0.00016 0.00016 -0.00042 0.00026 0.00024 0.00001 0.00033 -0.00006 0.00006 -0.00016 -0.00005 -0.00017 -0.00016 -0.00028 0.00036 -0.00000 0.00048 0.00011 0.00003 0.00017 -0.00008 0.00006 -0.00070 -0.00025 -0.00032 0.00013 0.00069 0.00046 0.00028 0.00005 -0.00012 0.00010 -0.00026 -0.00004 0.00009 -0.00022 0.00015 0.00028 -0.00008 -0.00025 0.00024 -0.00023 -0.00022 0.00000 0.00002 0.00010 0.00025 -0.00007 -0.00019 -0.00009 -0.00031 -0.00003 -0.00002 0.00000 0.00001 -0.00016 0.00035 -0.00019 -0.00023 0.00002 0.00020 -0.00014 -0.00024 0.00037 0.00024 -0.00021 -0.00003 0.00024 -0.00042 0.00018 0.00017 -0.00038 0.00022 0.00020 0.00000 0.00039 -0.00018 0.00007 -0.00020 -0.00002 -0.00018 -0.00012 -0.00029 0.00046 -0.00006 0.00062 0.00010 0.00005 0.00024 -0.00010 0.00008 -0.00089 -0.00025 -0.00035 0.00029 0.00055 0.00036 -0.00003 -0.00022 -0.00013 0.00015 -0.00032 -0.00004 3.31206 3.30033 3.31833 2.52217 1.84058 2.28983 2.53264 2.49038 2.53999 1.90522 1.90509 2.68387 2.67588 2.61429 2.84801 2.62783 1.91197 2.05720 2.11380 2.11348 2.05295 2.13313 2.13323 2.01682 2.06478 2.12140 2.09634 2.14632 1.98264 2.15382 2.07004 2.13154 2.08156 2.01674 2.09866 2.16778 2.17233 1.96908 2.14122 -0.04062 3.13618 0.02748 3.13943 3.12910 -0.01541 -3.10133 0.04539 -0.04422 3.10251 0.03669 3.14004 -3.10972 -0.00637 0.00222 -3.12889 -3.13456 0.01752 3.08543 -0.02362 -0.01665 -3.12570 2.16317 -0.94393 -1.00822 2.16786 0.00054 -3.13801 3.13126 -0.00729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000054 0.001491 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.044836e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 6 6 7 7 7 8 8 9 10 11 9 11 12 13 16 13 10 12 8 14 15 9 11 10 13 12 1.7526 1.7466 1.7559 1.3345 0.974 1.2119 1.3401 1.318 1.3442 1.0082 1.0081 1.4202 1.4159 1.3835 1.5072 1.3906 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 13 10 8 8 14 7 7 9 1 1 8 6 6 9 2 2 8 3 3 6 4 4 5 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 12 14 15 15 9 11 11 8 10 10 9 13 13 8 12 12 6 11 11 5 10 10 109.5654 117.8704 121.1131 121.0932 117.6249 122.2283 122.2049 115.5662 118.3169 121.5465 120.1001 122.9835 113.6104 123.3838 118.5908 122.1404 119.2661 115.5374 120.2685 124.1939 124.4557 112.8418 122.6701 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 16 16 12 12 10 10 14 14 15 15 7 7 11 11 7 7 9 9 1 1 8 8 6 6 9 9 2 2 8 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 10 10 12 12 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 5 10 9 13 3 11 9 11 9 11 1 10 1 10 2 12 2 12 6 13 6 13 4 5 4 5 3 6 3 -2.3388 179.6897 1.5522 179.8859 179.2803 -0.8715 -177.6924 2.6113 -2.5267 177.777 2.0759 179.9143 -178.209 -0.3706 0.1238 -179.2861 -179.5914 0.9987 176.833 -1.3385 -0.9341 -179.1055 123.909 -54.1041 -57.765 124.222 0.038 -179.8035 179.4261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0172269409 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 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3619,-1.7497,-.2251;2.9804,-1.0996,-.0026;2.4836,1.9701,.3192;-3.1357,1.088,-1.0103;-2.7275,2.0569,.9679;-.0429,1.4348,.1697;.4606,-2.6587,-.2465;.3003,-1.3425,-.1207;-.974,-.736,-.117;-1.0878,.6283,.0238;1.3877,-.4598,.0077;1.151,.8952,.151;-2.4112,1.3307,.0613;1.3729,-3.0796,-.2095;-.3295,-3.2771,-.3087;-3.9914,1.5439,-.9545; 0.000000 5.386344 0.000000 6.132907 3.126220 0.000000 3.044370 6.573289 5.841453 0.000000 4.005873 6.594359 5.252082 2.240228 0.000000 3.959225 3.948786 2.586848 3.328482 2.869071 0.000000 2.965424 2.973153 5.083162 5.249353 5.820331 4.145373 0.000000 2.695192 2.693706 3.991697 4.301725 4.680628 2.813459 1.331951 0.000000 1.722192 3.972671 4.412205 2.966195 3.471579 2.379378 2.402491 1.411207 0.000000 2.709293 4.420021 3.826583 2.339827 2.370820 1.328072 3.643542 2.414871 1.376203 0.000000 3.972174 1.716412 2.683687 4.888118 4.918415 2.379551 2.399923 1.406505 2.381032 2.704150 0.000000 4.413346 2.711001 1.720344 4.445408 4.130340 1.310250 3.642129 2.409307 2.692164 2.258232 1.382935 0.000000 3.094112 5.914382 4.943138 1.316111 1.203873 2.373142 4.925252 3.811987 2.523614 1.498731 4.200078 3.589839 0.000000 3.964571 2.558752 5.197339 6.191778 6.677049 4.746372 1.005333 2.043513 3.317961 4.456217 2.628845 3.997258 5.817525 0.000000 2.543721 3.973781 5.986738 5.236538 5.985928 4.744826 1.005291 2.043215 2.628584 3.992193 3.314587 4.450991 5.069736 1.716734 0.000000 3.746423 7.516693 6.612858 0.971177 2.357170 4.106967 6.163196 5.238832 3.873589 3.197902 5.820311 5.299743 1.890612 7.120971 6.088440 0.000000 C6H3Cl3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.2712,1.8227,-.1195;3.048,.9886,.0331;2.4558,-2.081,.053;-3.1881,-.8743,.9548;-2.7149,-2.0876,-.868;-.0536,-1.4551,-.0025;.5781,2.6415,-.0507;.376,1.3252,-.0271;-.9177,.7616,-.0289;-1.0743,-.6055,-.012;1.4355,.4008,.0111;1.1567,-.9537,.0177;-2.419,-1.2669,-.0384;1.5059,3.0269,-.0871;-.191,3.2865,-.1065;-4.056,-1.3074,.9066; 0.8084284 0.4263591 0.2881084 -101.57960 -101.57815 -101.57035 -19.19048 -19.13944 -14.35205 -14.33893 -10.33329 -10.28885 -10.27126 -10.26008 -10.25962 -10.25131 -9.49481 -9.49345 -9.48606 -7.25941 -7.25805 -7.25052 -7.24956 -7.24917 -7.24813 -7.24786 -7.24105 -7.24020 -1.14187 -1.05234 -1.01071 -0.97093 -0.91811 -0.89265 -0.87428 -0.79515 -0.77667 -0.69711 -0.65451 -0.64049 -0.59441 -0.56874 -0.52323 -0.51559 -0.50618 -0.50221 -0.47939 -0.47245 -0.46297 -0.43881 -0.41648 -0.40778 -0.39197 -0.36591 -0.35588 -0.35158 -0.34685 -0.34041 -0.33029 -0.31676 -0.30108 -0.26734 -0.24968 -0.06442 -0.03929 -0.01708 -0.00385 0.00136 0.00555 0.01785 0.02563 0.03074 0.04079 0.04745 0.05343 0.06161 0.06366 0.07347 0.07471 0.08140 0.09258 0.09444 0.09944 0.10182 0.10986 0.11331 0.11682 0.12455 0.13422 0.13741 0.14182 0.14655 0.15667 0.15919 0.16277 0.17854 0.18018 0.18451 0.19154 0.19757 0.20216 0.20881 0.21162 0.21250 0.22393 0.22467 0.22784 0.23305 0.23396 0.23673 0.24278 0.24731 0.26585 0.27040 0.27474 0.27883 0.28483 0.29090 0.29429 0.29992 0.30564 0.30905 0.31068 0.31758 0.33069 0.33497 0.33921 0.36146 0.37741 0.38582 0.39672 0.40071 0.42741 0.42759 0.44434 0.45491 0.45879 0.46929 0.47442 0.48893 0.49792 0.50870 0.53360 0.54784 0.55571 0.56087 0.57475 0.58229 0.58914 0.59637 0.61366 0.62319 0.63521 0.64045 0.64588 0.66421 0.69200 0.70372 0.73333 0.75140 0.76306 0.78541 0.79231 0.80118 0.82654 0.83091 0.83939 0.84661 0.84961 0.85534 0.86049 0.86642 0.87238 0.88038 0.88665 0.89369 0.90285 0.92309 0.93707 0.94001 0.94840 0.96877 0.97655 0.98147 0.99308 0.99446 1.01778 1.04745 1.07507 1.09737 1.10552 1.11810 1.13960 1.14611 1.15042 1.16996 1.19034 1.19136 1.20955 1.22034 1.23088 1.25754 1.28035 1.29081 1.32512 1.34632 1.36376 1.37503 1.38654 1.41579 1.45153 1.47963 1.49346 1.52539 1.53814 1.55612 1.59595 1.61798 1.62940 1.64604 1.66377 1.70499 1.72577 1.77770 1.79916 1.82393 1.84299 1.84783 1.89207 1.90111 1.93279 1.93780 1.95196 1.97263 2.00662 2.08734 2.12670 2.15989 2.18675 2.22876 2.23567 2.25403 2.26983 2.28816 2.36779 2.37294 2.38568 2.41566 2.43672 2.47084 2.47760 2.50203 2.51094 2.55808 2.58189 2.58536 2.58930 2.60412 2.65524 2.68614 2.71635 2.73930 2.80030 2.82642 2.84786 2.86587 2.89150 2.92287 2.94967 2.95890 2.99799 3.03017 3.04584 3.06496 3.15263 3.15796 3.18820 3.20960 3.22059 3.30240 3.30828 3.34169 3.39056 3.41785 3.45275 3.59583 3.65604 3.66992 3.73885 3.82489 3.86823 3.92331 3.93687 4.04821 4.09429 4.33545 4.44575 4.76150 4.98411 5.02724 5.04539 5.13948 5.23643 5.38418 5.60411 5.84595 9.76047 9.79970 9.81523 23.51530 23.77929 23.81518 23.94856 23.99879 24.05595 25.79368 25.83664 25.84860 26.08756 26.18502 26.30642 26.58898 26.74975 26.78596 35.64590 35.70860 49.85509 49.98940 215.75285 215.79597 215.81422 1-A. -0.6003 7.6219 1.7393 7.8409 -85.4108 -90.6111 -98.1963 2.7563 -7.0935 -6.6329 5.9953 0.7949 -6.7902 2.7563 -7.0935 -6.6329 -69.3139 84.3457 2.8956 17.1379 2.3556 26.8470 1.5158 1.6355 10.9888 18.1944 -2294.1635 -1346.0123 -170.1644 88.7078 -115.4395 -9.0011 -39.8365 -11.0689 -6.1841 -663.4767 -487.5605 -293.9709 -65.5344 -42.3096 -5.1515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3865,-1.7862,-.2179;3.0188,-1.1236,-.0032;2.4958,2.0214,.3253;-3.1642,1.1167,-1.0283;-2.7481,2.0685,.9719;-.0438,1.4373,.1673;.4729,-2.6813,-.2462;.3066,-1.3534,-.12;-.9782,-.7483,-.1122;-1.0984,.6233,.0221;1.4014,-.4645,.0077;1.1584,.8973,.1498;-2.4237,1.34,.0593;1.3911,-3.0966,-.2151;-.3193,-3.3021,-.3027;-4.0085,1.5964,-.9522; 0.000000 5.449970 0.000000 6.215300 3.205096 0.000000 3.112591 6.655709 5.889479 0.000000 4.050296 6.663158 5.283869 2.253785 0.000000 4.003483 3.995837 2.610668 3.356943 2.891244 0.000000 2.996393 2.994437 5.151109 5.316458 5.866793 4.171434 0.000000 2.729458 2.724358 4.047209 4.355764 4.715172 2.827240 1.344221 0.000000 1.752615 4.016036 4.464485 3.015953 3.498902 2.393402 2.420751 1.420189 0.000000 2.742762 4.472518 3.868421 2.369438 2.390019 1.340090 3.668989 2.429322 1.383457 0.000000 4.018155 1.746578 2.734718 4.941423 4.956222 2.393949 2.416678 1.415883 2.399420 2.726236 0.000000 4.461214 2.751122 1.755904 4.485556 4.160314 1.317974 3.665084 2.421512 2.709545 2.276885 1.390635 0.000000 3.138722 5.974498 4.973639 1.334526 1.211859 2.384414 4.965392 3.839479 2.545647 1.507206 4.229735 3.610502 0.000000 3.998420 2.566517 5.263713 6.258074 6.724603 4.770917 1.008198 2.055232 3.337442 4.482376 2.641501 4.017296 5.857657 0.000000 2.564880 3.997305 6.054709 5.305258 6.030543 4.770680 1.008121 2.054972 2.644313 4.015202 3.333014 4.474770 5.109756 1.724915 0.000000 3.822576 7.594818 6.642155 0.974036 2.348084 4.122798 6.235390 5.292824 3.922503 3.219456 5.868159 5.329099 1.897450 7.191870 6.166657 0.000000 C6H3Cl3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.2982,1.855,-.1253;3.0843,1.0153,.0366;2.4684,-2.13,.0474;-3.2182,-.9084,.9727;-2.7338,-2.101,-.8773;-.0538,-1.458,-.0037;.5858,2.6639,-.0437;.3795,1.3357,-.0237;-.9237,.7715,-.032;-1.0851,-.6024,-.0124;1.4474,.4067,.0132;1.1641,-.9548,.0172;-2.4313,-1.2797,-.0391;1.5184,3.0459,-.0722;-.1859,3.3098,-.1034;-4.0739,-1.369,.9065; 0.7844585 0.4186055 0.2817830 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= 338 338 338 338 338 MxSgAt= 16 MxSgA2= 16. 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= 328 RedAO= T EigKep= 1.64D-06 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 338 338 338 338 338 MxSgAt= 16 MxSgA2= 16. 1 -2.36156605e-01 2.99869556e+00 6.84280676e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 7 7 6 6 6 6 6 6 1 1 1 -0.011920838 -0.009706590 -0.000802139 0.013705576 -0.007317134 -0.000250593 0.011528257 0.013305221 0.001971278 -0.008236611 -0.002184755 -0.012392147 -0.006272417 0.009896031 0.011022754 -0.000365302 0.010787192 0.001605691 0.001649053 -0.010897878 -0.001071912 -0.000927433 0.005438579 0.000062199 0.003676196 0.001970590 0.000571307 -0.005202336 -0.001114419 -0.000630515 -0.004145734 0.000402522 -0.000068095 -0.001811240 -0.005346458 -0.000840119 0.010125619 -0.004140356 0.000487518 0.002429459 -0.001059191 -0.000025052 -0.002021836 -0.001503957 -0.000127659 -0.002210412 0.001470604 0.000487485 0.013705576 0.006100329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1871.25538121108 -1871.25539917789 -0.000017966811 -1871.25539881592 0.000000361974 -1871.25539955990 -0.000000743982 -1871.25539958269 -0.000000022796 -1871.25539958631 -0.000000003613 -1871.25539958660 -0.000000000297 -1871.25539958675 -0.000000000142 -1871.25539958663 0.000000000121 -1871.25539958666 -0.000000000031 -1871.25539958667 -0.000000000017 -1871.25539959 11 1.866138976699e+03 -6.608978879819e+03 1.781072125043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774632099 LenY= 3774515377 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) PT9088.900S Fri Sep 9 09:52:55 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N N C C C C C C H H H 0.377231 0.362800 0.427693 -0.182312 -0.386754 0.138448 -0.200399 -2.652210 1.926370 -1.028749 1.344254 -0.547400 -0.508501 0.295292 0.291297 0.342938 -0.00000 -101.58136 -101.57998 -101.57156 -19.19095 -19.14290 -14.35434 -14.34425 -10.33848 -10.29554 -10.27770 -10.26717 -10.26649 -10.25869 -9.49580 -9.49452 -9.48638 -7.26057 -7.25928 -7.25102 -7.25052 -7.25020 -7.24918 -7.24897 -7.24136 -7.24059 -1.13597 -1.04895 -1.00634 -0.96695 -0.91041 -0.88739 -0.86845 -0.79549 -0.77749 -0.69689 -0.65444 -0.63793 -0.59150 -0.56601 -0.52258 -0.51440 -0.50487 -0.49978 -0.47638 -0.46938 -0.45979 -0.43843 -0.41661 -0.40473 -0.38970 -0.36461 -0.35503 -0.35083 -0.34610 -0.34131 -0.33240 -0.31823 -0.30410 -0.27128 -0.25201 -0.06918 -0.04389 -0.02675 -0.01071 -0.00224 0.00010 0.01620 0.02121 0.02642 0.04074 0.04641 0.05229 0.05894 0.06218 0.07316 0.07459 0.07932 0.09119 0.09141 0.09803 0.09984 0.10754 0.11221 0.11369 0.12252 0.13278 0.13417 0.13994 0.14524 0.15483 0.15792 0.16117 0.17664 0.17833 0.18262 0.18998 0.19590 0.19977 0.20782 0.20845 0.21000 0.22075 0.22336 0.22671 0.23004 0.23272 0.23523 0.24197 0.24567 0.26352 0.27019 0.27266 0.27850 0.28343 0.28962 0.29141 0.29847 0.29986 0.30721 0.30911 0.31570 0.32867 0.33169 0.33823 0.35831 0.37454 0.37778 0.39209 0.39729 0.42034 0.42358 0.44499 0.45263 0.45572 0.46572 0.47544 0.48375 0.49111 0.50391 0.52879 0.54497 0.55055 0.55805 0.56928 0.57001 0.58581 0.59024 0.61114 0.62006 0.63007 0.63634 0.64105 0.66075 0.69091 0.70262 0.73019 0.74668 0.76231 0.78647 0.79341 0.80014 0.82627 0.82997 0.83762 0.84678 0.84767 0.85348 0.86069 0.86434 0.87017 0.87778 0.88451 0.89066 0.89997 0.92064 0.92882 0.93502 0.94255 0.96086 0.97511 0.97969 0.98479 0.99104 1.01013 1.03935 1.06259 1.09470 1.10273 1.11103 1.13363 1.14550 1.14731 1.16582 1.18740 1.19018 1.20597 1.21536 1.22319 1.24576 1.27156 1.28087 1.30987 1.33731 1.35276 1.37008 1.38032 1.40292 1.44566 1.47078 1.48933 1.51994 1.53706 1.55427 1.58935 1.61037 1.61775 1.63828 1.64234 1.68655 1.71376 1.76270 1.78670 1.81248 1.83367 1.83644 1.88159 1.88994 1.92340 1.92378 1.93553 1.96429 2.00213 2.07068 2.11424 2.14992 2.17345 2.21866 2.22969 2.24980 2.26425 2.28040 2.35211 2.35932 2.37705 2.40701 2.42035 2.44582 2.46242 2.48074 2.49096 2.53755 2.56870 2.57168 2.57924 2.59478 2.64886 2.67706 2.70655 2.72439 2.79209 2.81770 2.83559 2.85704 2.88222 2.90970 2.93369 2.94969 2.98732 3.00536 3.02833 3.05536 3.12321 3.13452 3.16511 3.18732 3.19573 3.28231 3.28598 3.32444 3.37100 3.39515 3.42691 3.58077 3.63659 3.65223 3.71753 3.81030 3.86283 3.90028 3.92834 4.04616 4.07790 4.31760 4.42990 4.75142 4.97903 5.00897 5.03966 5.13175 5.21094 5.37236 5.57811 5.82996 9.75169 9.78533 9.79774 23.49546 23.75389 23.78065 23.91224 23.96350 24.01851 25.78557 25.83017 25.84541 26.07829 26.14884 26.28216 26.56133 26.71805 26.74479 35.62418 35.68425 49.84771 49.97463 215.74392 215.77987 215.79512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N N C C C C C C H H H 0.401219 0.374210 0.436581 -0.190715 -0.375348 0.161125 -0.207785 -2.706562 2.016012 -1.074233 1.347491 -0.548663 -0.565081 0.297429 0.294286 0.340035 -0.00000 -2.31499324e-01 2.98415649e+00 6.56827325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5884 7.5850 1.6695 7.7888 -86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674 5.3830 1.4990 -6.8820 3.3306 -6.7904 -6.5674 -68.7982 84.7742 2.6546 16.0919 1.6590 25.9657 1.8695 1.6781 11.2401 18.4155 -2352.0153 -1380.4938 -173.1248 98.3269 -112.5952 -5.6820 -40.0778 -10.3804 -6.0905 -673.1322 -498.9646 -302.1528 -66.3602 -42.9179 -5.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1871.2553996 5.212E-9 9.199E-5 3.289039,2.3747003,-5.6637393,-2.8842099,5.0674047,-4.3490839 C01 [X(C6H3Cl3N2O2)] -0.2813362 -2.8776053 -1.0151069 0.000011833 -0.000047883 0.000013371 -0.000045275 0.000087841 0.000000814 0.000037728 -0.000046028 0.000010982 -0.000052616 -0.000057626 -0.000141549 0.000046730 -0.000110551 -0.000108490 0.000154247 0.000009711 0.000054183 -0.000051868 0.000114201 -0.000006166 0.000012885 -0.000173755 -0.000025728 0.000020679 0.000068587 -0.000013666 -0.000156045 -0.000121377 -0.000107363 0.000142837 0.000052343 0.000015418 -0.000192326 0.000039305 -0.000011472 0.000024513 0.000212728 0.000310003 0.000008092 -0.000002074 -0.000018186 -0.000004845 -0.000013942 -0.000011740 0.000043433 -0.000011479 0.000039587 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3865,-1.7862,-.2179;3.0188,-1.1236,-.0032;2.4958,2.0214,.3253;-3.1642,1.1167,-1.0283;-2.7481,2.0685,.9719;-.0438,1.4373,.1673;.4729,-2.6813,-.2462;.3066,-1.3534,-.12;-.9782,-.7483,-.1122;-1.0984,.6233,.0221;1.4014,-.4645,.0077;1.1584,.8973,.1498;-2.4237,1.34,.0593;1.3911,-3.0966,-.2151;-.3193,-3.3021,-.3027;-4.0085,1.5964,-.9522; Gaussian 16 GINC-BELVIS26 APULGAR Optimization picloram CONF2 water EM64L-G16RevC.01 42 C1[X(C6H3Cl3N2O2)] 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 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3865,-1.7862,-.2179;3.0188,-1.1236,-.0032;2.4958,2.0214,.3253;-3.1642,1.1167,-1.0283;-2.7481,2.0685,.9719;-.0438,1.4373,.1673;.4729,-2.6813,-.2462;.3066,-1.3534,-.12;-.9782,-.7483,-.1122;-1.0984,.6233,.0221;1.4014,-.4645,.0077;1.1584,.8973,.1498;-2.4237,1.34,.0593;1.3911,-3.0966,-.2151;-.3193,-3.3021,-.3027;-4.0085,1.5964,-.9522; Optimization picloram CONF2 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 35 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/picloram/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 6 6 7 7 7 8 8 9 10 11 9 11 12 13 16 13 10 12 8 14 15 9 11 10 13 12 1.7526 1.7466 1.7559 1.3345 0.974 1.2119 1.3401 1.318 1.3442 1.0082 1.0081 1.4202 1.4159 1.3835 1.5072 1.3906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 10 8 8 14 7 7 9 1 1 8 6 6 9 2 2 8 3 3 6 4 4 5 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 12 14 15 15 9 11 11 8 10 10 9 13 13 8 12 12 6 11 11 5 10 10 109.5654 117.8704 121.1131 121.0932 117.6249 122.2283 122.2049 115.5662 118.3169 121.5465 120.1001 122.9835 113.6104 123.3838 118.5908 122.1404 119.2661 115.5374 120.2685 124.1939 124.4557 112.8418 122.6701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 12 12 10 10 14 14 15 15 7 7 11 11 7 7 9 9 1 1 8 8 6 6 9 9 2 2 8 8 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 10 10 12 12 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 5 10 9 13 3 11 9 11 9 11 1 10 1 10 2 12 2 12 6 13 6 13 4 5 4 5 3 6 3 6 -2.3388 179.6897 1.5522 179.8859 179.2803 -0.8715 -177.6924 2.6113 -2.5267 177.777 2.0759 179.9143 -178.209 -0.3706 0.1238 -179.2861 -179.5914 0.9987 176.833 -1.3385 -0.9341 -179.1055 123.909 -54.1041 -57.765 124.222 0.038 -179.8035 179.4261 -0.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00133 0.01080 0.01263 0.01470 0.01708 0.02055 0.02384 0.02660 0.02824 0.02973 0.04360 0.06728 0.10576 0.12496 0.14558 0.15387 0.16085 0.17981 0.18375 0.18872 0.19918 0.21570 0.22602 0.23551 0.25277 0.26413 0.27586 0.28695 0.33185 0.39256 0.40309 0.40461 0.45857 0.47231 0.47711 0.48837 0.49461 0.50718 0.52962 0.54964 0.81922 Angle between quadratic step and forces= 76.54 degrees. 1 2 3 0.00148215 0.00000249 0.00000000 0.00000206 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.31196 3.30055 3.31818 2.52189 1.84066 2.29008 2.53240 2.49061 2.54021 1.90522 1.90507 2.68377 2.67563 2.61436 2.84821 2.62792 1.91228 2.05723 2.11382 2.11348 2.05294 2.13329 2.13288 2.01701 2.06502 2.12139 2.09614 2.14647 1.98288 2.15345 2.06980 2.13175 2.08159 2.01651 2.09908 2.16759 2.17216 1.96946 2.14100 -0.04082 3.13618 0.02709 3.13960 3.12903 -0.01521 -3.10132 0.04558 -0.04410 3.10279 0.03623 3.14010 -3.11033 -0.00647 0.00216 -3.12913 -3.13446 0.01743 3.08632 -0.02336 -0.01630 -3.12598 2.16262 -0.94429 -1.00819 2.16808 0.00066 -3.13816 3.13158 -0.00725 0.00002 -0.00007 0.00000 0.00011 -0.00004 -0.00017 0.00008 -0.00013 -0.00010 0.00000 0.00002 0.00002 0.00009 0.00000 -0.00004 -0.00006 -0.00007 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00009 -0.00004 -0.00007 0.00006 0.00001 -0.00002 -0.00009 0.00011 0.00010 -0.00009 -0.00001 0.00008 -0.00014 0.00006 0.00005 -0.00009 0.00004 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00041 0.00024 0.00050 -0.00010 -0.00030 0.00039 -0.00046 -0.00024 0.00003 0.00004 0.00023 0.00010 -0.00007 -0.00018 0.00003 -0.00046 0.00005 0.00005 0.00001 -0.00009 -0.00019 0.00025 -0.00006 -0.00051 0.00030 0.00018 -0.00028 -0.00056 0.00084 0.00030 -0.00010 -0.00020 0.00030 -0.00061 0.00031 0.00004 -0.00037 0.00033 -0.00008 0.00004 0.00049 0.00013 0.00011 -0.00013 0.00013 -0.00000 -0.00039 -0.00051 0.00078 0.00011 0.00090 0.00023 0.00007 0.00023 -0.00005 0.00011 -0.00126 -0.00084 -0.00055 -0.00013 0.00383 0.00396 0.00345 0.00357 -0.00026 -0.00001 -0.00041 -0.00017 0.00013 -0.00041 0.00024 0.00050 -0.00010 -0.00030 0.00039 -0.00046 -0.00024 0.00003 0.00004 0.00023 0.00010 -0.00007 -0.00018 0.00003 -0.00046 0.00005 0.00005 0.00001 -0.00009 -0.00019 0.00025 -0.00006 -0.00051 0.00030 0.00018 -0.00028 -0.00056 0.00084 0.00030 -0.00010 -0.00020 0.00030 -0.00061 0.00031 0.00004 -0.00037 0.00033 -0.00008 0.00004 0.00049 0.00013 0.00011 -0.00013 0.00013 -0.00000 -0.00039 -0.00051 0.00078 0.00011 0.00090 0.00023 0.00007 0.00023 -0.00005 0.00011 -0.00126 -0.00084 -0.00055 -0.00013 0.00383 0.00396 0.00345 0.00357 -0.00026 -0.00001 -0.00041 -0.00017 3.31209 3.30014 3.31842 2.52238 1.84056 2.28979 2.53279 2.49015 2.53997 1.90524 1.90511 2.68399 2.67574 2.61428 2.84803 2.62794 1.91181 2.05727 2.11387 2.11348 2.05285 2.13309 2.13313 2.01695 2.06451 2.12169 2.09632 2.14618 1.98231 2.15429 2.07010 2.13165 2.08138 2.01681 2.09847 2.16790 2.17220 1.96909 2.14133 -0.04090 3.13621 0.02758 3.13973 3.12914 -0.01534 -3.10119 0.04558 -0.04449 3.10228 0.03701 3.14021 -3.10943 -0.00623 0.00223 -3.12891 -3.13451 0.01754 3.08505 -0.02420 -0.01686 -3.12611 2.16645 -0.94033 -1.00474 2.17166 0.00041 -3.13817 3.13116 -0.00742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000054 0.007027 0.001482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.171052e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 341 A 328 A 328 543 341 60 60 1090.5237256403 16 16 16 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 -0.0174305787 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.449970 0.000000 6.215300 3.205096 0.000000 3.112591 6.655709 5.889479 0.000000 4.050296 6.663158 5.283869 2.253785 0.000000 4.003483 3.995837 2.610668 3.356943 2.891244 0.000000 2.996393 2.994437 5.151109 5.316458 5.866793 4.171434 0.000000 2.729458 2.724358 4.047209 4.355764 4.715172 2.827240 1.344221 0.000000 1.752615 4.016036 4.464485 3.015953 3.498902 2.393402 2.420751 1.420189 0.000000 2.742762 4.472518 3.868421 2.369438 2.390019 1.340090 3.668989 2.429322 1.383457 0.000000 4.018155 1.746578 2.734718 4.941423 4.956222 2.393949 2.416678 1.415883 2.399420 2.726236 0.000000 4.461214 2.751122 1.755904 4.485556 4.160314 1.317974 3.665084 2.421512 2.709545 2.276885 1.390635 0.000000 3.138722 5.974498 4.973639 1.334526 1.211859 2.384414 4.965392 3.839479 2.545647 1.507206 4.229735 3.610502 0.000000 3.998420 2.566517 5.263713 6.258074 6.724603 4.770917 1.008198 2.055232 3.337442 4.482376 2.641501 4.017296 5.857657 0.000000 2.564880 3.997305 6.054709 5.305258 6.030543 4.770680 1.008121 2.054972 2.644313 4.015202 3.333014 4.474770 5.109756 1.724915 0.000000 3.822576 7.594818 6.642155 0.974036 2.348084 4.122798 6.235390 5.292824 3.922503 3.219456 5.868159 5.329099 1.897450 7.191870 6.166657 0.000000 C6H3Cl3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.2982,1.855,-.1253;3.0843,1.0153,.0366;2.4684,-2.13,.0474;-3.2182,-.9084,.9727;-2.7338,-2.101,-.8773;-.0538,-1.458,-.0037;.5858,2.6639,-.0437;.3795,1.3357,-.0237;-.9237,.7715,-.032;-1.0851,-.6024,-.0124;1.4474,.4067,.0132;1.1641,-.9548,.0172;-2.4313,-1.2797,-.0391;1.5184,3.0459,-.0722;-.1859,3.3098,-.1034;-4.0739,-1.369,.9065; 0.7844585 0.4186055 0.2817830 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= 328 RedAO= T EigKep= 1.64D-06 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 338 338 338 338 338 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1871.25539958678 -1871.25539959 1 1.866138976627e+03 -6.608978879726e+03 1.781072125022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774632099 LenY= 3774515377 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= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4902 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1475662090. 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= 53956 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.15D-14 1.96D-09 XBig12= 2.00D+02 6.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.15D-14 1.96D-09 XBig12= 5.24D+01 1.07D+00. 48 vectors produced by pass 2 Test12= 3.15D-14 1.96D-09 XBig12= 6.87D-01 8.84D-02. 48 vectors produced by pass 3 Test12= 3.15D-14 1.96D-09 XBig12= 7.45D-03 7.97D-03. 48 vectors produced by pass 4 Test12= 3.15D-14 1.96D-09 XBig12= 2.63D-05 5.04D-04. 48 vectors produced by pass 5 Test12= 3.15D-14 1.96D-09 XBig12= 6.29D-08 2.23D-05. 38 vectors produced by pass 6 Test12= 3.15D-14 1.96D-09 XBig12= 1.03D-10 8.80D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.96D-09 XBig12= 1.83D-13 4.46D-08. 1 vectors produced by pass 8 Test12= 3.15D-14 1.96D-09 XBig12= 3.68D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 330 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.274 -4.256 217.265 0.645 6.370 107.879 247.765 -6.020 250.581 1.247 8.684 121.736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7973.800S Fri Sep 9 10:01:22 2022 -101.58136 -101.57998 -101.57156 -19.19095 -19.14290 -14.35434 -14.34425 -10.33848 -10.29554 -10.27770 -10.26717 -10.26649 -10.25869 -9.49580 -9.49452 -9.48638 -7.26057 -7.25928 -7.25102 -7.25052 -7.25020 -7.24918 -7.24897 -7.24136 -7.24059 -1.13597 -1.04895 -1.00634 -0.96695 -0.91041 -0.88739 -0.86845 -0.79549 -0.77749 -0.69689 -0.65444 -0.63793 -0.59150 -0.56601 -0.52258 -0.51440 -0.50487 -0.49978 -0.47638 -0.46938 -0.45979 -0.43843 -0.41661 -0.40473 -0.38970 -0.36461 -0.35503 -0.35083 -0.34610 -0.34131 -0.33240 -0.31823 -0.30410 -0.27128 -0.25201 -0.06918 -0.04389 -0.02675 -0.01071 -0.00224 0.00010 0.01620 0.02121 0.02642 0.04074 0.04641 0.05229 0.05894 0.06218 0.07316 0.07459 0.07932 0.09119 0.09141 0.09803 0.09984 0.10754 0.11221 0.11369 0.12252 0.13278 0.13417 0.13994 0.14524 0.15483 0.15792 0.16117 0.17664 0.17833 0.18262 0.18998 0.19590 0.19977 0.20782 0.20845 0.21000 0.22075 0.22336 0.22671 0.23004 0.23272 0.23523 0.24197 0.24567 0.26352 0.27019 0.27266 0.27850 0.28343 0.28962 0.29141 0.29847 0.29986 0.30721 0.30911 0.31570 0.32867 0.33169 0.33823 0.35831 0.37454 0.37778 0.39209 0.39729 0.42034 0.42358 0.44499 0.45263 0.45572 0.46572 0.47544 0.48375 0.49111 0.50391 0.52879 0.54497 0.55055 0.55805 0.56928 0.57001 0.58581 0.59024 0.61114 0.62006 0.63007 0.63634 0.64105 0.66075 0.69091 0.70262 0.73019 0.74668 0.76231 0.78647 0.79341 0.80014 0.82627 0.82997 0.83762 0.84678 0.84767 0.85348 0.86069 0.86434 0.87017 0.87778 0.88451 0.89066 0.89997 0.92064 0.92882 0.93502 0.94255 0.96086 0.97511 0.97969 0.98479 0.99104 1.01013 1.03935 1.06259 1.09470 1.10273 1.11103 1.13363 1.14550 1.14731 1.16582 1.18740 1.19018 1.20597 1.21536 1.22319 1.24576 1.27156 1.28087 1.30987 1.33731 1.35276 1.37008 1.38032 1.40292 1.44566 1.47078 1.48933 1.51994 1.53706 1.55427 1.58935 1.61037 1.61775 1.63828 1.64234 1.68655 1.71376 1.76270 1.78670 1.81248 1.83367 1.83644 1.88159 1.88994 1.92340 1.92378 1.93553 1.96429 2.00213 2.07068 2.11424 2.14992 2.17345 2.21866 2.22969 2.24980 2.26425 2.28040 2.35211 2.35932 2.37705 2.40701 2.42035 2.44582 2.46242 2.48074 2.49096 2.53755 2.56870 2.57168 2.57924 2.59478 2.64886 2.67706 2.70655 2.72439 2.79209 2.81770 2.83559 2.85704 2.88222 2.90970 2.93369 2.94969 2.98732 3.00536 3.02833 3.05536 3.12321 3.13452 3.16511 3.18732 3.19573 3.28231 3.28598 3.32444 3.37100 3.39515 3.42691 3.58077 3.63659 3.65223 3.71753 3.81030 3.86283 3.90028 3.92834 4.04616 4.07790 4.31760 4.42990 4.75142 4.97903 5.00897 5.03966 5.13175 5.21094 5.37236 5.57811 5.82996 9.75169 9.78533 9.79774 23.49546 23.75389 23.78065 23.91224 23.96350 24.01851 25.78557 25.83017 25.84541 26.07829 26.14884 26.28216 26.56133 26.71805 26.74479 35.62418 35.68425 49.84771 49.97463 215.74392 215.77987 215.79512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N N C C C C C C H H H 0.401219 0.374211 0.436581 -0.190715 -0.375348 0.161125 -0.207785 -2.706562 2.016012 -1.074233 1.347491 -0.548663 -0.565081 0.297429 0.294286 0.340035 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O N N C C C C C C 0.401219 0.374211 0.436581 0.149319 -0.375348 0.161125 0.383930 -2.706562 2.016012 -1.074233 1.347491 -0.548663 -0.565081 -0.00000 -2.31499424e-01 2.98415618e+00 6.56827271e-01 2.28273592e+02 -4.25553294e+00 2.17265388e+02 6.45493649e-01 6.37022831e+00 1.07878967e+02 -18.6828 -9.3390 0.0008 0.0022 0.0027 15.7954 31.0092 46.0197 60.5743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3404 43.7949 59.7865 93.1160 125.6736 153.6958 211.6465 215.6088 276.7889 302.1769 308.1066 322.6757 339.6550 407.0830 435.0483 484.8595 513.7871 589.6524 599.6320 620.0947 629.2628 680.2657 713.9649 764.3945 808.6629 886.9902 1003.2141 1063.2878 1090.2031 1138.9419 1283.6045 1321.2765 1352.5741 1437.3338 1474.2544 1547.8897 1570.7193 1614.9190 1725.9401 3582.4438 3692.0091 3695.5740 12.2197 1.8658 3.6105 6.6742 8.1520 8.8382 29.2532 20.8777 8.0597 13.1733 8.0653 4.6361 23.9448 4.4121 6.2029 1.4270 2.6001 3.1975 3.2321 3.7895 7.4376 7.0130 5.3475 10.5261 10.8493 10.3726 9.3454 1.7418 9.6323 3.5269 3.2782 6.5313 3.2599 8.1487 5.0886 8.1749 5.9437 1.4432 10.6825 1.0464 1.0650 1.1058 0.0066 0.0021 0.0076 0.0341 0.0759 0.1230 0.7721 0.5718 0.3638 0.7087 0.4511 0.2844 1.6276 0.4308 0.6917 0.1977 0.4044 0.6550 0.6847 0.8585 1.7352 1.9121 1.6060 3.6237 4.1801 4.8081 5.5416 1.1603 6.7452 2.6955 3.1823 6.7179 3.5138 9.9187 6.5162 11.5401 8.6398 2.2176 18.7489 7.9127 8.5534 8.8977 8.9972 234.3877 108.4876 8.8332 9.8514 1.1434 0.9036 1.0479 1.4017 1.6958 2.8187 11.2626 1.7208 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0.484837 6 0.131786e+01 0.119870 0.276012 7 0.937811e+00 -0.027885 -0.064206 8 0.919092e+00 -0.036641 -0.084369 9 0.695786e+00 -0.157525 -0.362714 10 0.628582e+00 -0.201638 -0.464289 11 0.614398e+00 -0.211550 -0.487113 12 0.581639e+00 -0.235347 -0.541906 13 0.546806e+00 -0.262167 -0.603662 14 0.435555e+00 -0.360957 -0.831133 15 0.398922e+00 -0.399112 -0.918990 16 0.343497e+00 -0.464077 -1.068577 17 0.315950e+00 -0.500381 -1.152170 18 0.255924e+00 -0.591889 -1.362874 19 0.249113e+00 -0.603604 -1.389850 20 0.235812e+00 -0.627434 -1.444720 0.362482e+05 4.559287 10.498145 1 0.734220e+01 0.865826 1.993638 2 0.524930e+01 0.720102 1.658095 3 0.399009e+01 0.600982 1.383813 4 0.276277e+01 0.441344 1.016233 5 0.219914e+01 0.342253 0.788068 6 0.190953e+01 0.280926 0.646855 7 0.156277e+01 0.193896 0.446463 8 0.154629e+01 0.189292 0.435861 9 0.135681e+01 0.132518 0.305134 10 0.130319e+01 0.115008 0.264815 11 0.129214e+01 0.111309 0.256299 12 0.126701e+01 0.102780 0.236659 13 0.124094e+01 0.093752 0.215871 14 0.116311e+01 0.065619 0.151093 15 0.113964e+01 0.056767 0.130712 16 0.110662e+01 0.043999 0.101312 17 0.109146e+01 0.038008 0.087516 18 0.106169e+01 0.025998 0.059863 19 0.105862e+01 0.024740 0.056967 20 0.105282e+01 0.022353 0.051470 0.100000e+01 0.000000 0.000000 0.146073e+09 8.164570 18.799617 0.285314e+07 6.455323 14.863931 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5884 7.5850 1.6695 7.7888 -86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674 5.3830 1.4990 -6.8820 3.3306 -6.7904 -6.5674 -68.7982 84.7742 2.6546 16.0919 1.6590 25.9657 1.8695 1.6781 11.2401 18.4155 -2352.0153 -1380.4938 -173.1248 98.3269 -112.5952 -5.6820 -40.0778 -10.3804 -6.0905 -673.1321 -498.9646 -302.1528 -66.3602 -42.9179 -5.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1871.2553996 3.723E-9 9.2E-5 0.0893291 0.1021615 -1871.1532381 -1871.1522939 -1871.2077673 3.289039,2.3747009,-5.6637399,-2.8842101,5.0674044,-4.3490835 C01 [X(C6H3Cl3N2O2)] -0.2813363 -2.8776049 -1.0151068 -0.7040972 -0.4356052 -0.0480437 -0.4709026 -0.4301853 -0.0683295 -0.0116196 -0.0482281 -0.0432065 -0.9141182 0.3011368 0.0079635 0.3897275 -0.2100344 -0.0053919 0.0103305 -0.0063356 -0.0379132 -0.7217001 -0.5538259 -0.0816864 -0.6088368 -0.5382215 -0.069962 -0.0920059 -0.06651 -0.0908806 -1.2080023 0.0274023 -0.7692266 0.1370967 -0.5956901 -0.0619368 -0.5828059 -0.1738229 -1.3491157 -1.0272223 0.4844049 0.2403877 0.4216649 -1.1377365 -0.6419211 0.0603526 -0.5163805 -1.3420562 -1.5079596 -0.2596888 -0.0590823 0.1512919 -1.127283 -0.0630481 0.0371443 -0.1491655 -0.3266404 -0.3780253 0.2397477 0.0411013 0.1685254 -2.251923 -0.168556 0.0473974 -0.2134785 -0.7068127 -0.1313283 -0.2613472 -0.0383684 -0.2658016 2.4025286 0.2188445 -0.0640397 0.228524 0.2690923 0.7935735 1.2159164 0.1452608 0.5268168 -0.0687373 -0.0115394 -0.026558 0.0546578 -0.0579283 0.143266 0.2582686 -0.0030368 0.241296 0.7015039 0.0567838 0.0629551 0.0579751 0.0786869 1.0105665 -1.017373 -0.0750188 -0.4846751 -0.6645516 -0.0825561 -0.0052846 -0.1101971 -0.0656019 1.567821 0.7736596 0.1351259 0.4887544 1.3382996 0.1434799 0.0809722 0.1817795 0.1541378 1.9979604 -0.7729417 0.4476758 -0.6683306 1.3710902 0.822854 0.4365772 0.7756098 2.2949976 0.3175066 -0.1279526 -0.0194595 -0.0679669 0.3712337 -0.0046828 -0.0132326 0.0179312 0.4115204 0.2875217 0.0935296 0.0070681 0.0456536 0.4143284 0.0066441 -0.0002091 0.0305612 0.4108721 0.4742377 0.0346686 0.0693395 -0.0043137 0.4253784 -0.0706824 0.060026 -0.0629204 0.4008482 228.1955635|2.8276743|214.0300096|6.5536547|18.9930064|111.1923728 0.000011834 -0.000047882 0.000013371 -0.000045275 0.000087840 0.000000814 0.000037734 -0.000046029 0.000010982 -0.000052618 -0.000057629 -0.000141555 0.000046731 -0.000110554 -0.000108494 0.000154252 0.000009703 0.000054182 -0.000051867 0.000114195 -0.000006166 0.000012866 -0.000173758 -0.000025727 0.000020675 0.000068588 -0.000013667 -0.000156035 -0.000121375 -0.000107363 0.000142862 0.000052338 0.000015417 -0.000192348 0.000039323 -0.000011471 0.000024509 0.000212737 0.000310014 0.000008094 -0.000002075 -0.000018185 -0.000004846 -0.000013943 -0.000011740 0.000043432 -0.000011479 0.000039587 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3865,-1.7862,-.2179;3.0188,-1.1236,-.0032;2.4958,2.0214,.3253;-3.1642,1.1167,-1.0283;-2.7481,2.0685,.9719;-.0438,1.4373,.1673;.4729,-2.6813,-.2462;.3066,-1.3534,-.12;-.9782,-.7483,-.1122;-1.0984,.6233,.0221;1.4014,-.4645,.0077;1.1584,.8973,.1498;-2.4237,1.34,.0593;1.3911,-3.0966,-.2151;-.3193,-3.3021,-.3027;-4.0085,1.5964,-.9522; Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C6H3Cl3N2O2)] 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 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3865,-1.7862,-.2179;3.0188,-1.1236,-.0032;2.4958,2.0214,.3253;-3.1642,1.1167,-1.0283;-2.7481,2.0685,.9719;-.0438,1.4373,.1673;.4729,-2.6813,-.2462;.3066,-1.3534,-.12;-.9782,-.7483,-.1122;-1.0984,.6233,.0221;1.4014,-.4645,.0077;1.1584,.8973,.1498;-2.4237,1.34,.0593;1.3911,-3.0966,-.2151;-.3193,-3.3021,-.3027;-4.0085,1.5964,-.9522; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/pi #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 picloram CONF2 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 35 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 341 A 328 A 328 543 341 60 60 1090.5237256403 16 16 16 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 -0.0174305787 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.449970 0.000000 6.215300 3.205096 0.000000 3.112591 6.655709 5.889479 0.000000 4.050296 6.663158 5.283869 2.253785 0.000000 4.003483 3.995837 2.610668 3.356943 2.891244 0.000000 2.996393 2.994437 5.151109 5.316458 5.866793 4.171434 0.000000 2.729458 2.724358 4.047209 4.355764 4.715172 2.827240 1.344221 0.000000 1.752615 4.016036 4.464485 3.015953 3.498902 2.393402 2.420751 1.420189 0.000000 2.742762 4.472518 3.868421 2.369438 2.390019 1.340090 3.668989 2.429322 1.383457 0.000000 4.018155 1.746578 2.734718 4.941423 4.956222 2.393949 2.416678 1.415883 2.399420 2.726236 0.000000 4.461214 2.751122 1.755904 4.485556 4.160314 1.317974 3.665084 2.421512 2.709545 2.276885 1.390635 0.000000 3.138722 5.974498 4.973639 1.334526 1.211859 2.384414 4.965392 3.839479 2.545647 1.507206 4.229735 3.610502 0.000000 3.998420 2.566517 5.263713 6.258074 6.724603 4.770917 1.008198 2.055232 3.337442 4.482376 2.641501 4.017296 5.857657 0.000000 2.564880 3.997305 6.054709 5.305258 6.030543 4.770680 1.008121 2.054972 2.644313 4.015202 3.333014 4.474770 5.109756 1.724915 0.000000 3.822576 7.594818 6.642155 0.974036 2.348084 4.122798 6.235390 5.292824 3.922503 3.219456 5.868159 5.329099 1.897450 7.191870 6.166657 0.000000 C6H3Cl3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.2982,1.855,-.1253;3.0843,1.0153,.0366;2.4684,-2.13,.0474;-3.2182,-.9084,.9727;-2.7338,-2.101,-.8773;-.0538,-1.458,-.0037;.5858,2.6639,-.0437;.3795,1.3357,-.0237;-.9237,.7715,-.032;-1.0851,-.6024,-.0124;1.4474,.4067,.0132;1.1641,-.9548,.0172;-2.4313,-1.2797,-.0391;1.5184,3.0459,-.0722;-.1859,3.3098,-.1034;-4.0739,-1.369,.9065; 0.7844585 0.4186055 0.2817830 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= 328 RedAO= T EigKep= 1.64D-06 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 338 338 338 338 338 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1871.25539958658 -1871.25539959 1 1.866138976953e+03 -6.608978880445e+03 1.781072125414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774632099 LenY= 3774515377 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. PT277.800S Fri Sep 9 10:01:42 2022 -101.58136 -101.57998 -101.57156 -19.19095 -19.14290 -14.35434 -14.34425 -10.33848 -10.29554 -10.27770 -10.26717 -10.26649 -10.25869 -9.49580 -9.49452 -9.48638 -7.26057 -7.25928 -7.25102 -7.25052 -7.25020 -7.24918 -7.24897 -7.24136 -7.24059 -1.13597 -1.04895 -1.00634 -0.96695 -0.91041 -0.88739 -0.86845 -0.79549 -0.77749 -0.69689 -0.65444 -0.63793 -0.59150 -0.56601 -0.52258 -0.51440 -0.50487 -0.49978 -0.47638 -0.46938 -0.45979 -0.43843 -0.41661 -0.40473 -0.38970 -0.36461 -0.35503 -0.35083 -0.34610 -0.34131 -0.33240 -0.31823 -0.30410 -0.27128 -0.25201 -0.06918 -0.04389 -0.02675 -0.01071 -0.00224 0.00010 0.01620 0.02121 0.02642 0.04074 0.04641 0.05229 0.05894 0.06218 0.07316 0.07459 0.07932 0.09119 0.09141 0.09803 0.09984 0.10754 0.11221 0.11369 0.12252 0.13278 0.13417 0.13994 0.14524 0.15483 0.15792 0.16117 0.17664 0.17833 0.18262 0.18998 0.19590 0.19977 0.20782 0.20845 0.21000 0.22075 0.22336 0.22671 0.23004 0.23272 0.23523 0.24197 0.24567 0.26352 0.27019 0.27266 0.27850 0.28343 0.28962 0.29141 0.29847 0.29986 0.30721 0.30911 0.31570 0.32867 0.33169 0.33823 0.35831 0.37454 0.37778 0.39209 0.39729 0.42034 0.42358 0.44499 0.45263 0.45572 0.46572 0.47544 0.48375 0.49111 0.50391 0.52879 0.54497 0.55055 0.55805 0.56928 0.57001 0.58581 0.59024 0.61114 0.62006 0.63007 0.63634 0.64105 0.66075 0.69091 0.70262 0.73019 0.74668 0.76231 0.78647 0.79341 0.80014 0.82627 0.82997 0.83762 0.84678 0.84767 0.85348 0.86069 0.86434 0.87017 0.87778 0.88451 0.89066 0.89997 0.92064 0.92882 0.93502 0.94255 0.96086 0.97511 0.97969 0.98479 0.99104 1.01013 1.03935 1.06259 1.09470 1.10273 1.11103 1.13363 1.14550 1.14731 1.16582 1.18740 1.19018 1.20597 1.21536 1.22319 1.24576 1.27156 1.28087 1.30987 1.33731 1.35276 1.37008 1.38032 1.40292 1.44566 1.47078 1.48933 1.51994 1.53706 1.55427 1.58935 1.61037 1.61775 1.63828 1.64234 1.68655 1.71376 1.76270 1.78670 1.81248 1.83367 1.83644 1.88159 1.88994 1.92340 1.92378 1.93553 1.96429 2.00213 2.07068 2.11424 2.14992 2.17345 2.21866 2.22969 2.24980 2.26425 2.28040 2.35211 2.35932 2.37705 2.40701 2.42035 2.44582 2.46242 2.48074 2.49096 2.53755 2.56870 2.57168 2.57924 2.59478 2.64886 2.67706 2.70655 2.72439 2.79209 2.81770 2.83559 2.85704 2.88222 2.90970 2.93369 2.94969 2.98732 3.00536 3.02833 3.05536 3.12321 3.13452 3.16511 3.18732 3.19573 3.28231 3.28598 3.32444 3.37100 3.39515 3.42691 3.58077 3.63659 3.65223 3.71753 3.81030 3.86283 3.90028 3.92834 4.04616 4.07790 4.31760 4.42990 4.75142 4.97903 5.00897 5.03966 5.13175 5.21094 5.37236 5.57811 5.82996 9.75169 9.78533 9.79774 23.49546 23.75389 23.78065 23.91224 23.96350 24.01851 25.78557 25.83017 25.84541 26.07829 26.14884 26.28216 26.56133 26.71805 26.74479 35.62418 35.68425 49.84771 49.97463 215.74392 215.77987 215.79512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N N C C C C C C H H H 0.401219 0.374210 0.436581 -0.190715 -0.375348 0.161125 -0.207785 -2.706561 2.016012 -1.074233 1.347491 -0.548663 -0.565081 0.297429 0.294286 0.340035 0.00000 -0.5884 7.5850 1.6695 7.7888 -86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674 5.3830 1.4990 -6.8820 3.3306 -6.7904 -6.5674 -68.7982 84.7742 2.6546 16.0919 1.6590 25.9657 1.8695 1.6781 11.2401 18.4155 -2352.0153 -1380.4938 -173.1248 98.3268 -112.5952 -5.6820 -40.0778 -10.3804 -6.0905 -673.1322 -498.9646 -302.1528 -66.3602 -42.9179 -5.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 picloram CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1871.2553996 RMSD=4.873e-09 Dipole=-0.2813361,-2.8776056,-1.015107 Quadrupole=3.2890393,2.3746997,-5.663739,-2.8842095,5.0674051,-4.3490842 PG=C01[X(C6H3Cl3N2O2)] 0 -2.3864959505 -1.7861933911 -0.2179007523 0 3.0187858045 -1.1236014291 -0.0032447135 0 2.4958108096 2.0214263153 0.3252956041 0 -3.1641643088 1.1166971825 -1.0282579352 0 -2.7481364017 2.0684824956 0.9718853992 0 -0.0437687554 1.4373321955 0.1673140533 0 0.4729468223 -2.6812681455 -0.2462059377 0 0.3066445397 -1.3533605723 -0.1199711732 0 -0.9781937283 -0.7483264445 -0.1121838469 0 -1.0983692696 0.6233406292 0.0221346022 0 1.4013649109 -0.4645397921 0.0077398867 0 1.1583639781 0.8973093231 0.1498046875 0 -2.4237485443 1.3400392195 0.0593364973 0 1.3910929624 -3.0966042773 -0.21510664 0 -0.3192901442 -3.3021335467 -0.302729796 0 -4.0084575917 1.596421216 -0.9522366414 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C6H3Cl3N2O2)] 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 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3865,-1.7862,-.2179;3.0188,-1.1236,-.0032;2.4958,2.0214,.3253;-3.1642,1.1167,-1.0283;-2.7481,2.0685,.9719;-.0438,1.4373,.1673;.4729,-2.6813,-.2462;.3066,-1.3534,-.12;-.9782,-.7483,-.1122;-1.0984,.6233,.0221;1.4014,-.4645,.0077;1.1584,.8973,.1498;-2.4237,1.34,.0593;1.3911,-3.0966,-.2151;-.3193,-3.3021,-.3027;-4.0085,1.5964,-.9522; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/pi #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 picloram CONF2 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 35 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 341 A 328 A 328 543 341 60 60 1090.5237256403 16 16 16 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 -0.0174305787 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.449970 0.000000 6.215300 3.205096 0.000000 3.112591 6.655709 5.889479 0.000000 4.050296 6.663158 5.283869 2.253785 0.000000 4.003483 3.995837 2.610668 3.356943 2.891244 0.000000 2.996393 2.994437 5.151109 5.316458 5.866793 4.171434 0.000000 2.729458 2.724358 4.047209 4.355764 4.715172 2.827240 1.344221 0.000000 1.752615 4.016036 4.464485 3.015953 3.498902 2.393402 2.420751 1.420189 0.000000 2.742762 4.472518 3.868421 2.369438 2.390019 1.340090 3.668989 2.429322 1.383457 0.000000 4.018155 1.746578 2.734718 4.941423 4.956222 2.393949 2.416678 1.415883 2.399420 2.726236 0.000000 4.461214 2.751122 1.755904 4.485556 4.160314 1.317974 3.665084 2.421512 2.709545 2.276885 1.390635 0.000000 3.138722 5.974498 4.973639 1.334526 1.211859 2.384414 4.965392 3.839479 2.545647 1.507206 4.229735 3.610502 0.000000 3.998420 2.566517 5.263713 6.258074 6.724603 4.770917 1.008198 2.055232 3.337442 4.482376 2.641501 4.017296 5.857657 0.000000 2.564880 3.997305 6.054709 5.305258 6.030543 4.770680 1.008121 2.054972 2.644313 4.015202 3.333014 4.474770 5.109756 1.724915 0.000000 3.822576 7.594818 6.642155 0.974036 2.348084 4.122798 6.235390 5.292824 3.922503 3.219456 5.868159 5.329099 1.897450 7.191870 6.166657 0.000000 C6H3Cl3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.2982,1.855,-.1253;3.0843,1.0153,.0366;2.4684,-2.13,.0474;-3.2182,-.9084,.9727;-2.7338,-2.101,-.8773;-.0538,-1.458,-.0037;.5858,2.6639,-.0437;.3795,1.3357,-.0237;-.9237,.7715,-.032;-1.0851,-.6024,-.0124;1.4474,.4067,.0132;1.1641,-.9548,.0172;-2.4313,-1.2797,-.0391;1.5184,3.0459,-.0722;-.1859,3.3098,-.1034;-4.0739,-1.369,.9065; 0.7844585 0.4186055 0.2817830 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= 328 RedAO= T EigKep= 1.64D-06 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 338 338 338 338 338 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1871.25539958658 -1871.25539959 1 1.866138976953e+03 -6.608978880445e+03 1.781072125414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774632099 LenY= 3774515377 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 4.3149 287.34 0.0672 0.000 59 61 0.10550 59 62 -0.16272 60 61 0.66763 60 62 0.11464 -1871.09682867 2 Singlet-A 4.8502 255.63 0.0556 0.000 58 61 0.10555 59 61 0.60834 60 61 -0.15048 60 62 0.27224 3 Singlet-A 5.1241 241.96 0.0033 0.000 60 63 0.68273 4 Singlet-A 5.1709 239.77 0.0247 0.000 57 61 0.12758 58 61 0.62859 60 62 -0.21986 60 63 -0.11020 5 Singlet-A 5.3394 232.21 0.2876 0.000 57 61 -0.14422 58 61 0.24748 59 61 -0.25960 59 64 -0.15005 60 62 0.53296 60 64 -0.13422 6 Singlet-A 5.5122 224.93 0.0297 0.000 56 61 0.12163 57 61 0.60860 57 64 0.12036 58 64 0.10691 59 61 -0.13706 60 62 0.13774 60 64 -0.10833 7 Singlet-A 5.5621 222.91 0.1122 0.000 59 62 0.51640 59 63 -0.26987 60 64 0.33868 8 Singlet-A 5.6343 220.05 0.0451 0.000 59 62 0.27340 59 63 0.58535 60 65 -0.20999 9 Singlet-A 5.8532 211.82 0.0993 0.000 58 62 -0.38392 59 62 -0.20910 59 63 0.17991 60 64 0.39732 60 65 0.28581 10 Singlet-A 5.9089 209.83 0.0413 0.000 57 62 -0.12415 58 62 0.55570 59 62 -0.11490 60 64 0.21504 60 65 0.28505 PT5765.100S Fri Sep 9 10:07:45 2022 -101.58136 -101.57998 -101.57156 -19.19095 -19.14290 -14.35434 -14.34425 -10.33848 -10.29554 -10.27770 -10.26717 -10.26649 -10.25869 -9.49580 -9.49452 -9.48638 -7.26057 -7.25928 -7.25102 -7.25052 -7.25020 -7.24918 -7.24897 -7.24136 -7.24059 -1.13597 -1.04895 -1.00634 -0.96695 -0.91041 -0.88739 -0.86845 -0.79549 -0.77749 -0.69689 -0.65444 -0.63793 -0.59150 -0.56601 -0.52258 -0.51440 -0.50487 -0.49978 -0.47638 -0.46938 -0.45979 -0.43843 -0.41661 -0.40473 -0.38970 -0.36461 -0.35503 -0.35083 -0.34610 -0.34131 -0.33240 -0.31823 -0.30410 -0.27128 -0.25201 -0.06918 -0.04389 -0.02675 -0.01071 -0.00224 0.00010 0.01620 0.02121 0.02642 0.04074 0.04641 0.05229 0.05894 0.06218 0.07316 0.07459 0.07932 0.09119 0.09141 0.09803 0.09984 0.10754 0.11221 0.11369 0.12252 0.13278 0.13417 0.13994 0.14524 0.15483 0.15792 0.16117 0.17664 0.17833 0.18262 0.18998 0.19590 0.19977 0.20782 0.20845 0.21000 0.22075 0.22336 0.22671 0.23004 0.23272 0.23523 0.24197 0.24567 0.26352 0.27019 0.27266 0.27850 0.28343 0.28962 0.29141 0.29847 0.29986 0.30721 0.30911 0.31570 0.32867 0.33169 0.33823 0.35831 0.37454 0.37778 0.39209 0.39729 0.42034 0.42358 0.44499 0.45263 0.45572 0.46572 0.47544 0.48375 0.49111 0.50391 0.52879 0.54497 0.55055 0.55805 0.56928 0.57001 0.58581 0.59024 0.61114 0.62006 0.63007 0.63634 0.64105 0.66075 0.69091 0.70262 0.73019 0.74668 0.76231 0.78647 0.79341 0.80014 0.82627 0.82997 0.83762 0.84678 0.84767 0.85348 0.86069 0.86434 0.87017 0.87778 0.88451 0.89066 0.89997 0.92064 0.92882 0.93502 0.94255 0.96086 0.97511 0.97969 0.98479 0.99104 1.01013 1.03935 1.06259 1.09470 1.10273 1.11103 1.13363 1.14550 1.14731 1.16582 1.18740 1.19018 1.20597 1.21536 1.22319 1.24576 1.27156 1.28087 1.30987 1.33731 1.35276 1.37008 1.38032 1.40292 1.44566 1.47078 1.48933 1.51994 1.53706 1.55427 1.58935 1.61037 1.61775 1.63828 1.64234 1.68655 1.71376 1.76270 1.78670 1.81248 1.83367 1.83644 1.88159 1.88994 1.92340 1.92378 1.93553 1.96429 2.00213 2.07068 2.11424 2.14992 2.17345 2.21866 2.22969 2.24980 2.26425 2.28040 2.35211 2.35932 2.37705 2.40701 2.42035 2.44582 2.46242 2.48074 2.49096 2.53755 2.56870 2.57168 2.57924 2.59478 2.64886 2.67706 2.70655 2.72439 2.79209 2.81770 2.83559 2.85704 2.88222 2.90970 2.93369 2.94969 2.98732 3.00536 3.02833 3.05536 3.12321 3.13452 3.16511 3.18732 3.19573 3.28231 3.28598 3.32444 3.37100 3.39515 3.42691 3.58077 3.63659 3.65223 3.71753 3.81030 3.86283 3.90028 3.92834 4.04616 4.07790 4.31760 4.42990 4.75142 4.97903 5.00897 5.03966 5.13175 5.21094 5.37236 5.57811 5.82996 9.75169 9.78533 9.79774 23.49546 23.75389 23.78065 23.91224 23.96350 24.01851 25.78557 25.83017 25.84541 26.07829 26.14884 26.28216 26.56133 26.71805 26.74479 35.62418 35.68425 49.84771 49.97463 215.74392 215.77987 215.79512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N N C C C C C C H H H 0.401219 0.374210 0.436581 -0.190715 -0.375348 0.161125 -0.207785 -2.706561 2.016012 -1.074233 1.347491 -0.548663 -0.565081 0.297429 0.294286 0.340035 -0.00000 -0.5884 7.5850 1.6695 7.7888 -86.4232 -90.3073 -98.6882 3.3306 -6.7904 -6.5674 5.3830 1.4990 -6.8820 3.3306 -6.7904 -6.5674 -68.7982 84.7742 2.6546 16.0919 1.6590 25.9657 1.8695 1.6781 11.2401 18.4155 -2352.0153 -1380.4938 -173.1248 98.3268 -112.5952 -5.6820 -40.0778 -10.3804 -6.0905 -673.1322 -498.9646 -302.1528 -66.3602 -42.9179 -5.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 picloram CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1871.2553996 RMSD=4.992e-09 PG=C01 [X(C6H3Cl3N2O2)] 0 -2.3864959505 -1.7861933911 -0.2179007523 0 3.0187858045 -1.1236014291 -0.0032447135 0 2.4958108096 2.0214263153 0.3252956041 0 -3.1641643088 1.1166971825 -1.0282579352 0 -2.7481364017 2.0684824956 0.9718853992 0 -0.0437687554 1.4373321955 0.1673140533 0 0.4729468223 -2.6812681455 -0.2462059377 0 0.3066445397 -1.3533605723 -0.1199711732 0 -0.9781937283 -0.7483264445 -0.1121838469 0 -1.0983692696 0.6233406292 0.0221346022 0 1.4013649109 -0.4645397921 0.0077398867 0 1.1583639781 0.8973093231 0.1498046875 0 -2.4237485443 1.3400392195 0.0593364973 0 1.3910929624 -3.0966042773 -0.21510664 0 -0.3192901442 -3.3021335467 -0.302729796 0 -4.0084575917 1.596421216 -0.9522366414 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C6H3Cl3N2O2)] 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 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.3865,-1.7862,-.2179;3.0188,-1.1236,-.0032;2.4958,2.0214,.3253;-3.1642,1.1167,-1.0283;-2.7481,2.0685,.9719;-.0438,1.4373,.1673;.4729,-2.6813,-.2462;.3066,-1.3534,-.12;-.9782,-.7483,-.1122;-1.0984,.6233,.0221;1.4014,-.4645,.0077;1.1584,.8973,.1498;-2.4237,1.34,.0593;1.3911,-3.0966,-.2151;-.3193,-3.3021,-.3027;-4.0085,1.5964,-.9522; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/pi #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 picloram CONF2 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 35 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 636 A 558 A 558 838 636 60 60 1090.5237256403 16 16 16 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 -0.0174305787 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.449970 0.000000 6.215300 3.205096 0.000000 3.112591 6.655709 5.889479 0.000000 4.050296 6.663158 5.283869 2.253785 0.000000 4.003483 3.995837 2.610668 3.356943 2.891244 0.000000 2.996393 2.994437 5.151109 5.316458 5.866793 4.171434 0.000000 2.729458 2.724358 4.047209 4.355764 4.715172 2.827240 1.344221 0.000000 1.752615 4.016036 4.464485 3.015953 3.498902 2.393402 2.420751 1.420189 0.000000 2.742762 4.472518 3.868421 2.369438 2.390019 1.340090 3.668989 2.429322 1.383457 0.000000 4.018155 1.746578 2.734718 4.941423 4.956222 2.393949 2.416678 1.415883 2.399420 2.726236 0.000000 4.461214 2.751122 1.755904 4.485556 4.160314 1.317974 3.665084 2.421512 2.709545 2.276885 1.390635 0.000000 3.138722 5.974498 4.973639 1.334526 1.211859 2.384414 4.965392 3.839479 2.545647 1.507206 4.229735 3.610502 0.000000 3.998420 2.566517 5.263713 6.258074 6.724603 4.770917 1.008198 2.055232 3.337442 4.482376 2.641501 4.017296 5.857657 0.000000 2.564880 3.997305 6.054709 5.305258 6.030543 4.770680 1.008121 2.054972 2.644313 4.015202 3.333014 4.474770 5.109756 1.724915 0.000000 3.822576 7.594818 6.642155 0.974036 2.348084 4.122798 6.235390 5.292824 3.922503 3.219456 5.868159 5.329099 1.897450 7.191870 6.166657 0.000000 C6H3Cl3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.4353999999999 AuxInfo=1/0/N:8;9;10;11;12;13;1;2;3;6;7;4;5;14;15;16/rA:16nCl0Cl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.2982,1.855,-.1253;3.0843,1.0153,.0366;2.4684,-2.13,.0474;-3.2182,-.9084,.9727;-2.7338,-2.101,-.8773;-.0538,-1.458,-.0037;.5858,2.6639,-.0437;.3795,1.3357,-.0237;-.9237,.7715,-.032;-1.0851,-.6024,-.0124;1.4474,.4067,.0132;1.1641,-.9548,.0172;-2.4313,-1.2797,-.0391;1.5184,3.0459,-.0722;-.1859,3.3098,-.1034;-4.0739,-1.369,.9065; 0.7844585 0.4186055 0.2817830 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= 558 RedAO= T EigKep= 1.01D-06 NBF= 558 NBsUse= 558 1.00D-06 EigRej= -1.00D+00 NBFU= 558 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= 625 625 625 625 625 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1871.25682707931 -1871.30566872832 -0.048841649007 -1871.30546468992 0.000204038398 -1871.30616279429 -0.000698104370 -1871.30619054412 -0.000027749828 -1871.30619314023 -0.000002596113 -1871.30619373709 -0.000000596861 -1871.30619375432 -0.000000017227 -1871.30619375924 -0.000000004921 -1871.30619375950 -0.000000000265 -1871.30619375966 -0.000000000151 -1871.30619375953 0.000000000127 -1871.30619375974 -0.000000000212 -1871.30619376 13 1.865918233717e+03 -6.609177295370e+03 1.781440489402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774048907 LenY= 3773643775 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. PT6621.100S Fri Sep 9 10:14:41 2022 -101.57837 -101.57718 -101.56941 -19.18993 -19.14073 -14.35224 -14.34172 -10.33461 -10.29210 -10.27449 -10.26385 -10.26343 -10.25566 -9.49289 -9.49183 -9.48430 -7.25692 -7.25585 -7.24817 -7.24806 -7.24765 -7.24694 -7.24664 -7.23968 -7.23894 -1.13176 -1.04496 -1.00181 -0.96324 -0.90598 -0.88338 -0.86478 -0.79209 -0.77424 -0.69367 -0.65125 -0.63455 -0.58797 -0.56294 -0.51987 -0.51189 -0.50205 -0.49673 -0.47427 -0.46681 -0.45795 -0.43587 -0.41401 -0.40362 -0.38850 -0.36289 -0.35363 -0.34969 -0.34511 -0.33999 -0.33077 -0.31674 -0.30237 -0.26958 -0.25076 -0.06863 -0.04416 -0.02709 -0.00961 -0.00285 -0.00173 0.01470 0.01974 0.02356 0.03985 0.04289 0.04989 0.05650 0.06070 0.07131 0.07253 0.07697 0.08774 0.08898 0.09512 0.09558 0.10524 0.10900 0.11086 0.11951 0.12799 0.12960 0.13711 0.14118 0.14928 0.15334 0.15647 0.16739 0.17190 0.17327 0.18212 0.18427 0.19054 0.19470 0.19974 0.20164 0.21002 0.21086 0.21230 0.21921 0.22353 0.22404 0.22996 0.23529 0.24538 0.25403 0.25535 0.25926 0.26617 0.26887 0.27337 0.27551 0.27839 0.28054 0.28215 0.28722 0.29885 0.30055 0.30893 0.31342 0.32241 0.32618 0.33075 0.33632 0.34943 0.35600 0.36191 0.36463 0.37728 0.37868 0.38485 0.39281 0.39788 0.40195 0.40614 0.41621 0.42104 0.42288 0.43024 0.43480 0.45231 0.45838 0.46247 0.47712 0.47964 0.49454 0.49949 0.50027 0.51037 0.53119 0.53645 0.54618 0.55267 0.55577 0.56439 0.56514 0.57439 0.57619 0.58654 0.59591 0.59958 0.60932 0.61225 0.61896 0.63110 0.63317 0.63833 0.64626 0.64874 0.65982 0.66857 0.67661 0.68159 0.69937 0.70115 0.72206 0.72654 0.72950 0.74149 0.74906 0.76192 0.77858 0.78929 0.79147 0.80126 0.81785 0.83472 0.84389 0.86224 0.87243 0.87369 0.89449 0.89802 0.90204 0.93032 0.93481 0.93632 0.95180 0.96915 0.98544 0.99739 1.00768 1.01064 1.02766 1.03302 1.04388 1.05901 1.06626 1.06889 1.08453 1.09443 1.09983 1.10665 1.11107 1.11326 1.12350 1.12819 1.13726 1.14661 1.15190 1.15633 1.16217 1.17053 1.17884 1.18515 1.19254 1.20404 1.20644 1.22543 1.22879 1.24429 1.25539 1.26487 1.27210 1.28517 1.29889 1.31144 1.31460 1.32305 1.33269 1.33847 1.34244 1.35921 1.36692 1.37954 1.38483 1.41125 1.42050 1.42698 1.44030 1.44598 1.46012 1.46473 1.47382 1.48334 1.49729 1.50545 1.52373 1.53740 1.54385 1.55593 1.55702 1.58407 1.58984 1.60270 1.62477 1.64316 1.65949 1.70049 1.72619 1.72880 1.74411 1.76520 1.77597 1.79217 1.80451 1.81585 1.83148 1.83972 1.87423 1.88876 1.91295 1.95547 1.97522 1.97824 1.98748 1.99867 2.00915 2.02617 2.06330 2.07090 2.07290 2.08651 2.09737 2.10707 2.11982 2.12255 2.13927 2.14598 2.16964 2.17959 2.19016 2.19863 2.20546 2.22094 2.23218 2.23754 2.23936 2.25493 2.27140 2.30204 2.30951 2.31395 2.33743 2.36040 2.36353 2.38505 2.39966 2.41443 2.43827 2.46271 2.52979 2.56765 2.57678 2.59383 2.60710 2.62172 2.63066 2.64374 2.66900 2.68323 2.68650 2.72731 2.75510 2.78879 2.80647 2.81576 2.83268 2.84372 2.85636 2.87658 2.88870 2.89507 2.91024 2.91384 2.92045 2.94742 2.97310 2.98317 2.99172 3.01098 3.06279 3.08166 3.11060 3.11696 3.12750 3.13798 3.15192 3.17258 3.20781 3.20952 3.22118 3.24374 3.27341 3.27974 3.30335 3.32414 3.33676 3.36132 3.37793 3.39668 3.40551 3.42030 3.43678 3.47300 3.49275 3.50102 3.50964 3.51432 3.52202 3.57450 3.59849 3.60885 3.63637 3.64317 3.65639 3.67619 3.72098 3.74499 3.77553 3.78483 3.80234 3.83746 3.87185 3.88912 3.91859 3.95452 3.98771 4.01036 4.01289 4.03940 4.08020 4.09112 4.10569 4.15310 4.18584 4.19040 4.21655 4.23580 4.26091 4.27735 4.31965 4.32823 4.33133 4.35260 4.39744 4.41071 4.41727 4.47589 4.49815 4.53080 4.55312 4.62048 4.62227 4.68501 4.71391 4.78032 4.79815 4.87735 4.93117 4.99808 5.03329 5.05170 5.07378 5.08949 5.09789 5.12097 5.12545 5.16064 5.16253 5.17462 5.18715 5.21171 5.22836 5.23243 5.23856 5.26172 5.27624 5.31289 5.33385 5.37008 5.37187 5.40881 5.42403 5.47865 5.48566 5.54578 5.56860 5.60730 5.62565 5.66611 5.71328 5.75385 5.78295 5.82157 5.86685 5.92084 6.00661 6.01947 6.15171 6.31642 6.36500 6.37171 6.49566 6.77028 6.87992 6.95104 7.02369 7.09458 7.11953 7.14723 7.19034 7.24785 7.26458 7.29530 7.32548 7.38317 7.41124 7.43057 7.44617 7.50968 7.51537 7.58388 7.60674 7.64091 7.71596 7.79144 7.86947 7.92109 7.95340 8.03224 8.06393 8.18209 8.21405 8.28471 8.42671 8.56407 8.79066 9.99464 10.06577 10.13022 10.23006 10.38177 10.49688 10.49749 10.70465 10.71135 11.05036 11.12863 11.23212 11.49638 14.34713 14.36816 14.38873 14.43793 14.47476 14.65936 14.71505 14.85154 15.02575 15.21276 24.25454 24.72219 25.03313 25.15552 25.37277 25.56803 25.90311 26.11305 26.19442 26.85113 27.04931 27.28099 28.06762 28.46033 28.66481 36.12215 36.33535 50.17196 50.45233 216.01695 216.08019 216.14613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N N C C C C C C H H H -0.382091 -0.296727 -0.608987 -0.532467 -0.803740 -1.001204 -0.748027 -1.146259 2.032575 0.044383 2.055214 -0.224842 0.804075 0.248377 0.243961 0.315760 -0.00000 -0.5747 7.5072 1.7321 7.7259 -86.2940 -90.1053 -97.9603 3.0228 -6.9154 -6.4722 5.1592 1.3479 -6.5071 3.0228 -6.9154 -6.4722 -67.8479 83.7186 2.8591 16.4263 1.7008 26.3378 1.6087 1.7360 11.1792 18.1703 -2350.3962 -1376.9092 -171.0873 93.8483 -113.4646 -5.6721 -39.1616 -10.8263 -6.1398 -674.3013 -495.2318 -300.1864 -65.4441 -42.3024 -5.2082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 picloram CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1871.3061938 RMSD=2.622e-09 Dipole=-0.2737112,-2.8445779,-1.0356364 Quadrupole=3.1268127,2.2360479,-5.3628606,-2.6680089,5.1637704,-4.3184919 PG=C01 [X(C6H3Cl3N2O2)] 0 -2.3864959505 -1.7861933911 -0.2179007523 0 3.0187858045 -1.1236014291 -0.0032447135 0 2.4958108096 2.0214263153 0.3252956041 0 -3.1641643088 1.1166971825 -1.0282579352 0 -2.7481364017 2.0684824956 0.9718853992 0 -0.0437687554 1.4373321955 0.1673140533 0 0.4729468223 -2.6812681455 -0.2462059377 0 0.3066445397 -1.3533605723 -0.1199711732 0 -0.9781937283 -0.7483264445 -0.1121838469 0 -1.0983692696 0.6233406292 0.0221346022 0 1.4013649109 -0.4645397921 0.0077398867 0 1.1583639781 0.8973093231 0.1498046875 0 -2.4237485443 1.3400392195 0.0593364973 0 1.3910929624 -3.0966042773 -0.21510664 0 -0.3192901442 -3.3021335467 -0.302729796 0 -4.0084575917 1.596421216 -0.9522366414