Gaussian 16 GINC-GARGANTILLA APULGAR Optimization ioxynil CONF1 water EM64L-G16RevC.01 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 C1[X(C7H3I2NO)] C1[X(C7H3I2NO)] RB3LYP Gen FOpt #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 367.8899399999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0449,-.626,.0007;3.0363,-.6194,.0008;.1055,-1.6537,-.0002;-.0175,5.0416,.0003;.0077,-.3289,-.0004;-.0042,2.4653,.0009;-1.1999,.3846,-.0005;1.2056,.4008,-.0006;-1.2077,1.7666,.0001;1.2087,1.7787,.0001;-.0118,3.8877,-.0002;-2.1421,2.3102,-.0005;2.1394,2.3288,-.0005;-.7547,-2.0964,0; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5065507/Gau-35181.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5065507/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/water/CONF1/ #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-5,82=7,124=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 ioxynil CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 127 16 14 12 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 0 2 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 2.1036 2.0958 1.3283 0.9675 1.1539 1.4027 1.4027 1.3916 1.3937 1.4225 1.382 1.3779 1.081 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 113.0115 124.7951 117.1295 118.0754 120.3506 119.8283 119.8209 120.7147 118.3903 120.8949 119.5177 119.0026 121.4796 119.8167 119.6707 120.5126 119.3827 119.9027 120.7145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 4 4 11 11 6 6 13 13 -1 -2 179.9715 estimate D2E/DX2|estimate D2E/DX2 179.9158 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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 13 -0.0121 179.9956 0.0389 179.9593 -179.9689 -0.0484 -0.0415 -179.9571 179.9657 0.0501 0.0437 -179.9204 179.916 -0.0481 -0.0422 179.9221 -179.9145 0.0498 179.9248 -0.1114 0.0025 179.9663 -179.9215 0.1145 -0.0055 -179.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 Berny optimization. local minimum Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02075 0.02171 0.02179 0.02184 0.02202 0.02243 0.02251 0.02274 0.02300 0.02640 0.06791 0.08815 0.13421 0.14355 0.14914 0.15965 0.16061 0.19987 0.23294 0.23771 0.24778 0.25001 0.25791 0.29880 0.35405 0.35871 0.36161 0.41784 0.43224 0.44421 0.47304 0.48167 0.49503 0.50774 0.53758 1.30882 -5.57705550e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.03876 4.02421 2.55076 1.83377 2.18993 2.66262 2.66044 2.64615 2.64884 2.69039 2.61800 2.61506 2.04334 2.04346 1.93964 2.16133 2.05872 2.06314 2.10029 2.09056 2.09234 2.10441 2.06504 2.11374 2.09185 2.07523 2.11610 2.08714 2.09296 2.10309 2.08597 2.09317 2.10405 3.14190 3.14150 0.00002 -3.14158 0.00003 -3.14158 -3.14156 0.00002 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14157 0.00002 3.14157 -0.00002 -0.00001 3.14158 3.14159 0.00000 -0.00000 3.14159 -0.00002 -0.00003 0.00008 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00009 0.00001 0.00013 -0.00004 -0.00008 -0.00007 -0.00006 -0.00002 -0.00010 0.00004 0.00005 0.00010 -0.00001 -0.00001 -0.00002 -0.00014 -0.00006 0.00020 0.00003 -0.00005 0.00001 0.00012 0.00002 -0.00014 0.00017 -0.00004 -0.00013 0.00003 -0.00009 0.00006 0.00002 -0.00002 0.00000 -0.00008 0.00016 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00011 -0.00025 0.00012 0.00002 0.00005 0.00006 0.00002 0.00004 0.00003 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00010 -0.00001 -0.00000 0.00002 0.00004 -0.00004 -0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00004 0.00007 -0.00003 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00021 -0.00024 0.00024 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 -0.00007 0.00006 0.00004 0.00010 0.00001 0.00001 0.00008 -0.00015 -0.00006 0.00021 0.00008 -0.00009 0.00001 0.00015 0.00002 -0.00017 0.00016 -0.00005 -0.00012 0.00002 -0.00005 0.00002 -0.00003 0.00005 -0.00002 -0.00006 0.00014 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 4.03855 4.02397 2.55100 1.83375 2.18991 2.66261 2.66040 2.64617 2.64877 2.69045 2.61804 2.61516 2.04335 2.04347 1.93972 2.16117 2.05866 2.06336 2.10036 2.09047 2.09235 2.10455 2.06507 2.11357 2.09202 2.07518 2.11599 2.08716 2.09291 2.10311 2.08594 2.09322 2.10402 3.14184 3.14163 0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.000247 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.245421e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 2.1372 2.1295 1.3498 0.9704 1.1589 1.409 1.4078 1.4003 1.4017 1.4237 1.3854 1.3838 1.0813 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.1334 123.8349 117.9558 118.2093 120.3376 119.7801 119.8822 120.5736 118.3183 121.1081 119.8544 118.9019 121.2437 119.5841 119.9178 120.4981 119.5171 119.9299 120.5529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 4 11 6 13 -1 180.0174 -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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 0.0009 -179.9994 0.0015 -179.9992 -179.9981 0.0012 -0.0006 -180.0004 179.9991 -0.0008 -0.0003 -180.0003 -180.0007 -0.0006 0.0008 180.0006 -179.9989 0.0009 179.9987 -0.0014 -0.0007 179.9993 179.9999 0.0001 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 5 6 7 8 9 10 11 12 13 14 4 3 6-311+G(d,p) 1 2 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 14 14 14 1.00e+00 60 F Grimme-D3 -0.0144252424 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 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0449,-.626,.0007;3.0363,-.6194,.0008;.1055,-1.6537,-.0002;-.0175,5.0416,.0003;.0077,-.3289,-.0004;-.0042,2.4653,.0009;-1.1999,.3846,-.0005;1.2056,.4009,-.0006;-1.2077,1.7666,.0001;1.2087,1.7787,.0001;-.0118,3.8877,-.0002;-2.1421,2.3102,-.0005;2.1394,2.3288,-.0005;-.7547,-2.0964,0; 0.000000 6.081182 0.000000 3.313792 3.107898 0.000000 6.425512 6.432160 6.696409 0.000000 3.067071 3.042429 1.328342 5.370599 0.000000 4.336122 4.331205 4.120367 2.576407 2.794194 0.000000 2.103611 4.353543 2.420435 4.804829 1.402683 2.399818 0.000000 4.372804 2.095758 2.330503 4.799246 1.402669 2.392765 2.405605 0.000000 3.016579 4.868654 3.663640 3.484626 2.422438 1.391619 1.382012 2.772922 0.000000 4.886305 3.015098 3.605294 3.485725 2.425781 1.393720 2.783028 1.377851 2.416425 0.000000 5.438140 5.441078 5.542639 1.153896 4.216704 1.422511 3.699166 3.693319 2.435047 2.436768 0.000000 3.071876 5.949605 4.556732 3.460415 3.403917 2.143519 2.143766 3.853914 1.081048 3.392687 2.650753 0.000000 5.967211 3.081581 4.471732 3.465788 3.406939 2.147893 3.864065 2.142148 3.393947 1.081070 2.656720 4.281497 0.000000 2.721564 4.068557 0.967482 7.175972 1.924910 4.622965 2.520566 3.174766 3.889391 4.344121 6.030054 4.619813 5.287521 0.000000 C7H3I2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:3.043,-.7464,-.0003;-3.0382,-.7487,-.0003;-.1059,-1.7787,.0006;.0072,4.9168,.0002;-.0101,-.4538,.0008;-.0023,2.3404,-.0005;1.1965,.2615,.001;-1.2091,.2742,.001;1.2022,1.6435,.0003;-1.2142,1.6521,.0003;.0033,3.7629,.0006;2.1358,2.1885,.001;-2.1457,2.2008,.001;.755,-2.2201,.0005; 0.5962284 0.2083016 0.1543700 -19.17660 -14.32487 -10.27482 -10.23503 -10.23132 -10.22801 -10.22246 -10.20695 -10.20589 -1.10019 -0.93074 -0.89514 -0.80107 -0.79627 -0.70131 -0.69319 -0.66868 -0.61774 -0.57743 -0.54436 -0.52098 -0.45324 -0.45222 -0.43449 -0.40813 -0.40511 -0.40084 -0.38364 -0.36415 -0.35307 -0.34262 -0.32420 -0.28460 -0.27644 -0.26642 -0.24737 -0.24251 -0.05442 -0.04636 -0.03813 -0.01517 0.00779 0.01883 0.02069 0.04117 0.05146 0.05461 0.06055 0.06283 0.06550 0.08325 0.08522 0.09994 0.10195 0.11428 0.11721 0.12337 0.13065 0.14363 0.14918 0.15327 0.16317 0.16870 0.17031 0.18060 0.18777 0.18931 0.19158 0.20893 0.21284 0.21747 0.22886 0.23092 0.23952 0.24161 0.24578 0.25232 0.26099 0.27334 0.27917 0.28255 0.28597 0.29084 0.30858 0.31020 0.32920 0.34305 0.36786 0.37072 0.43539 0.45344 0.46273 0.46713 0.48018 0.48929 0.51773 0.53155 0.54176 0.56384 0.57219 0.57539 0.59521 0.59572 0.59682 0.60950 0.63131 0.63561 0.64469 0.67277 0.68045 0.68399 0.68771 0.71608 0.74824 0.74903 0.77421 0.78090 0.83299 0.84255 0.88249 0.88629 0.90047 0.91527 0.91945 0.93796 0.95918 0.96226 0.98587 1.01082 1.01909 1.02264 1.06686 1.06982 1.07516 1.07599 1.14244 1.14979 1.16911 1.19047 1.23088 1.28233 1.31266 1.32904 1.39023 1.41234 1.42717 1.48082 1.50291 1.52743 1.58371 1.59726 1.60151 1.63765 1.67374 1.71459 1.72366 1.73860 1.77443 1.80094 1.81394 1.83861 1.87889 1.89591 1.89819 1.94358 1.95893 2.04069 2.05888 2.07180 2.07632 2.10165 2.11885 2.14082 2.28183 2.31574 2.32423 2.33192 2.48924 2.53052 2.58718 2.59701 2.61711 2.63096 2.63592 2.71260 2.71787 2.73448 2.76739 2.79779 2.84692 2.85738 2.93315 2.94880 2.97402 2.98891 3.04762 3.05359 3.06511 3.10087 3.12768 3.14933 3.19652 3.20154 3.32089 3.38998 3.41894 3.58313 3.61126 3.64046 3.88490 3.89978 3.97580 4.03576 4.03957 4.08835 4.16230 4.60122 4.80641 4.98595 5.39331 5.76403 12.24342 12.35209 23.45886 23.84940 23.88550 23.98405 24.07425 24.14593 24.46521 35.89019 49.92649 1-A. 2.2708 -5.9541 -0.0005 6.3724 -80.2366 -123.9431 -94.3998 -4.5169 0.0010 0.0065 19.2899 -24.4166 5.1267 -4.5169 0.0010 0.0065 9.2810 -356.6486 -0.0464 10.3952 -51.7696 -0.0474 0.8052 -42.9956 -0.0209 -0.0022 -2305.7714 -3364.6403 -134.7639 -5.2133 0.0026 -27.4089 -0.0995 -0.0024 -0.0657 -712.6992 -470.0694 -384.5975 0.0617 0.0043 -0.7752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0687,-.6501,0;3.0841,-.6271,.0001;.0945,-1.6785,0;-.0223,5.0561,0;.0158,-.331,0;-.003,2.4736,0;-1.1983,.3839,0;1.2188,.4003,0;-1.2132,1.7692,0;1.2174,1.7842,0;-.0134,3.8973,0;-2.1508,2.3079,0;2.1481,2.3348,0;-.7886,-2.0806,0; 0.000000 6.152852 0.000000 3.326269 3.169042 0.000000 6.468493 6.476708 6.735636 0.000000 3.101030 3.082487 1.349803 5.387252 0.000000 4.376793 4.375396 4.153281 2.582559 2.804693 0.000000 2.137219 4.400094 2.434167 4.817905 1.408997 2.407399 0.000000 4.414336 2.129521 2.363408 4.818315 1.407846 2.406472 2.417152 0.000000 3.048949 4.920245 3.687444 3.495967 2.433431 1.400281 1.385386 2.790775 0.000000 4.929217 3.049323 3.640236 3.498906 2.432696 1.401708 2.792247 1.383829 2.430711 0.000000 5.478442 5.483072 5.576839 1.158863 4.228388 1.423695 3.707762 3.707659 2.442950 2.445443 0.000000 3.097198 6.001461 4.575287 3.476019 3.414406 2.154139 2.146853 3.872034 1.081289 3.408681 2.663470 0.000000 6.010432 3.106194 4.508199 3.480856 3.413682 2.155607 3.873570 2.146080 3.408597 1.081354 2.667170 4.298975 0.000000 2.691687 4.136492 0.970391 7.177704 1.925650 4.621459 2.498321 3.191368 3.873150 4.354405 6.027901 4.595046 5.302834 0.000000 C7H3I2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:3.0767,-.7518,0;-3.0762,-.7556,0;-.0821,-1.794,0;.0054,4.9411,0;-.0093,-.4461,0;-.0027,2.3585,0;1.2017,.2741,0;-1.2154,.28,0;1.2106,1.6594,0;-1.2201,1.6638,0;.0016,3.7822,.0001;2.1458,2.2022,.0001;-2.1532,2.2103,0;.8028,-2.1922,.0001; 0.5890077 0.2035643 0.1512808 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 14 MxSgA2= 14. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 14 MxSgA2= 14. 1 8.93394170e-01 -2.34250462e+00 -2.05757075e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 53 8 7 6 6 6 6 6 6 6 1 1 1 -0.008135452 -0.005076240 -0.000017499 0.009502411 -0.004552980 -0.000024454 0.001737481 -0.016831488 -0.000002209 -0.000030815 0.011217375 -0.000055291 0.000210276 0.009839070 -0.000031751 0.000161074 0.006006870 -0.000197728 0.000927025 0.001864010 0.000076046 -0.000349294 0.002537352 0.000083451 -0.005533896 0.001685809 -0.000021652 0.004704476 0.002350240 -0.000024717 -0.000096734 -0.009477149 0.000152172 -0.000451976 -0.000174676 0.000033503 0.000335983 -0.000067038 0.000033611 -0.002980561 0.000678845 -0.000003480 0.016831488 0.004679512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -421.403794962843 -421.403796857765 -0.000001894921 -421.403796870989 -0.000000013224 -421.403796884485 -0.000000013496 -421.403796886600 -0.000000002115 -421.403796886716 -0.000000000117 -421.403796886738 -0.000000000022 -421.403796886727 0.000000000012 -421.403796887 8 4.032262149139e+02 -1.920834595182e+03 6.213022691832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324500064 LenY= 11324441542 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) PT1921.300S 2023-04-20T20:08:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O N C C C C C C C H H H 0.303635 0.293266 -0.247538 -0.315382 -2.101564 2.323163 1.493265 1.385598 -1.319689 -1.292136 -1.207446 0.194167 0.193149 0.297512 -0.00000 -19.17666 -14.32686 -10.27821 -10.23920 -10.23621 -10.23026 -10.22620 -10.21019 -10.20943 -1.09211 -0.92948 -0.89301 -0.79816 -0.79452 -0.69863 -0.69098 -0.66703 -0.61729 -0.57429 -0.54456 -0.51849 -0.45365 -0.44883 -0.43456 -0.40890 -0.40347 -0.39985 -0.38304 -0.36392 -0.35186 -0.34194 -0.32229 -0.28403 -0.27702 -0.26743 -0.24927 -0.24464 -0.05785 -0.05513 -0.04001 -0.02270 0.00745 0.01703 0.01962 0.04042 0.05140 0.05465 0.05995 0.06071 0.06551 0.08356 0.08532 0.10010 0.10152 0.11406 0.11670 0.12297 0.13041 0.14375 0.14841 0.15100 0.16245 0.16816 0.16954 0.18056 0.18815 0.18900 0.19095 0.20827 0.21184 0.21369 0.22737 0.22982 0.23906 0.24121 0.24266 0.25019 0.26009 0.27303 0.27864 0.28166 0.28562 0.28824 0.30606 0.30745 0.32495 0.34096 0.36336 0.36634 0.43028 0.44679 0.46340 0.46671 0.47609 0.48452 0.51517 0.53057 0.54020 0.56363 0.57022 0.57057 0.58926 0.59308 0.59499 0.60718 0.62805 0.63253 0.64366 0.66801 0.67481 0.68229 0.68496 0.71598 0.74711 0.74805 0.76961 0.77678 0.82925 0.83916 0.88194 0.88564 0.89925 0.91146 0.91862 0.93475 0.95730 0.96275 0.98276 1.00223 1.00995 1.02285 1.05547 1.06675 1.06888 1.07149 1.14073 1.15159 1.16728 1.19081 1.22251 1.28096 1.30618 1.32071 1.38899 1.40681 1.42030 1.47640 1.49762 1.52217 1.57677 1.59532 1.59570 1.63324 1.67099 1.71210 1.71872 1.73132 1.76745 1.79658 1.80911 1.83121 1.87330 1.89186 1.89301 1.93757 1.95640 2.03861 2.05240 2.06905 2.07140 2.09708 2.11037 2.13412 2.26678 2.30616 2.31783 2.32256 2.48158 2.51756 2.58268 2.59242 2.61260 2.62421 2.63247 2.71064 2.71219 2.73296 2.76329 2.79256 2.84449 2.85429 2.92931 2.94426 2.96741 2.98215 3.02587 3.04764 3.06418 3.08758 3.11279 3.13411 3.17120 3.19428 3.30590 3.37858 3.40895 3.56301 3.59351 3.63367 3.87208 3.88765 3.97190 4.03077 4.03441 4.08631 4.15353 4.59197 4.79175 4.98457 5.39307 5.73254 12.23198 12.31484 23.45102 23.83120 23.86383 23.95610 24.05249 24.11829 24.44840 35.87708 49.91449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O N C C C C C C C H H H 0.290851 0.281896 -0.256398 -0.309931 -2.160497 2.328294 1.553637 1.457817 -1.337046 -1.311116 -1.218546 0.196493 0.195131 0.289414 -0.00000 8.99509167e-01 -2.22790720e+00 5.68539088e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2863 -5.6628 0.0001 6.1069 -79.3407 -124.5209 -94.6229 -4.5204 0.0002 0.0003 20.1542 -25.0261 4.8719 -4.5204 0.0002 0.0003 8.9852 -356.9475 -0.0023 10.5630 -53.1517 -0.0014 0.7664 -43.3043 0.0010 -0.0001 -2340.4096 -3407.2831 -135.2306 -4.9011 -0.0096 -26.5059 -0.0013 -0.0126 -0.0062 -722.4990 -479.6959 -389.1139 -0.0003 -0.0024 -0.6777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -421.4037969 9.144E-9 3.378E-5 14.9541834,-18.576357,3.6221736,3.5071159,0.0001863,-0.0002164 C01 [X(C7H3I2N1O1)] -0.8897877 -2.2318076 -0.0000569 0.000007955 0.000030192 -0.000000316 -0.000030155 0.000002423 -0.000000128 -0.000041605 -0.000073598 0.000000074 0.000026355 -0.000007718 -0.000003739 0.000006585 0.000136835 0.000000310 0.000039136 -0.000035888 -0.000003267 -0.000054078 -0.000055738 0.000000328 0.000034125 -0.000076209 0.000000324 0.000011696 0.000019495 -0.000000464 -0.000015153 0.000038320 -0.000000567 0.000004393 0.000023366 0.000007478 0.000005276 0.000014924 0.000000090 0.000012983 -0.000014443 -0.000000233 -0.000007513 -0.000001962 0.000000110 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0687,-.6501,0;3.0841,-.6271,.0001;.0945,-1.6785,0;-.0223,5.0561,0;.0158,-.331,0;-.003,2.4736,0;-1.1983,.3839,0;1.2188,.4003,0;-1.2132,1.7692,0;1.2174,1.7842,0;-.0134,3.8973,0;-2.1508,2.3079,0;2.1481,2.3348,0;-.7886,-2.0806,0; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization ioxynil CONF1 water EM64L-G16RevC.01 36 C1[X(C7H3I2NO)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0687,-.6501,0;3.0841,-.6271,.0001;.0945,-1.6785,0;-.0223,5.0561,0;.0158,-.331,0;-.003,2.4736,0;-1.1983,.3839,0;1.2188,.4003,0;-1.2132,1.7692,0;1.2174,1.7842,0;-.0134,3.8973,0;-2.1508,2.3079,0;2.1481,2.3348,0;-.7886,-2.0806,0; Optimization ioxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 127 16 14 12 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 0 2 0 0 0 0 0 0 0 1 1 1 5830.0000000 5830.0000000 5.6000000 4.5500000 3.6000000 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/6_herbicides/ioxynil/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 2.1372 2.1295 1.3498 0.9704 1.1589 1.409 1.4078 1.4003 1.4017 1.4237 1.3854 1.3838 1.0813 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.1334 123.8349 117.9558 118.2093 120.3376 119.7801 119.8822 120.5736 118.3183 121.1081 119.8544 118.9019 121.2437 119.5841 119.9178 120.4981 119.5171 119.9299 120.5529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 4 4 11 11 6 6 13 13 -1 -2 180.0174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9945 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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 13 0.0009 -179.9994 0.0015 -179.9992 -179.9981 0.0012 -0.0006 179.9996 179.9991 -0.0008 -0.0003 179.9997 179.9993 -0.0006 0.0008 -179.9994 -179.9989 0.0009 179.9987 -0.0014 -0.0007 179.9993 179.9999 0.0001 -0.0002 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00608 0.00923 0.01653 0.01757 0.02140 0.02178 0.02466 0.02667 0.02980 0.03479 0.06862 0.08561 0.11617 0.11795 0.12045 0.12370 0.15727 0.16570 0.18575 0.18982 0.19394 0.20564 0.21927 0.23559 0.34854 0.35713 0.36442 0.36587 0.37267 0.42143 0.45312 0.46521 0.47769 0.49784 0.50780 1.16353 Angle between quadratic step and forces= 27.66 degrees. 1 2 0.00006944 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.03876 4.02421 2.55076 1.83377 2.18993 2.66262 2.66044 2.64615 2.64884 2.69039 2.61800 2.61506 2.04334 2.04346 1.93964 2.16133 2.05872 2.06314 2.10029 2.09056 2.09234 2.10441 2.06504 2.11374 2.09185 2.07523 2.11610 2.08714 2.09296 2.10309 2.08597 2.09317 2.10405 3.14190 3.14150 0.00002 -3.14158 0.00003 -3.14158 -3.14156 0.00002 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14157 0.00002 3.14157 -0.00002 -0.00001 3.14158 3.14159 0.00000 -0.00000 3.14159 -0.00002 -0.00003 0.00008 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00027 0.00027 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00008 0.00006 0.00005 0.00011 0.00001 0.00001 0.00004 -0.00017 -0.00007 0.00024 0.00008 -0.00010 0.00002 0.00014 0.00005 -0.00019 0.00016 -0.00002 -0.00014 0.00003 -0.00004 0.00001 -0.00002 0.00006 -0.00003 -0.00006 0.00009 -0.00004 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00024 -0.00027 0.00027 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00008 0.00006 0.00005 0.00011 0.00001 0.00001 0.00004 -0.00017 -0.00007 0.00024 0.00008 -0.00010 0.00002 0.00014 0.00005 -0.00019 0.00016 -0.00002 -0.00014 0.00003 -0.00004 0.00001 -0.00002 0.00006 -0.00003 -0.00006 0.00009 -0.00004 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 4.03852 4.02395 2.55102 1.83375 2.18993 2.66261 2.66040 2.64616 2.64877 2.69046 2.61804 2.61516 2.04335 2.04347 1.93969 2.16116 2.05864 2.06338 2.10037 2.09046 2.09236 2.10455 2.06510 2.11354 2.09202 2.07521 2.11596 2.08717 2.09292 2.10310 2.08594 2.09323 2.10401 3.14183 3.14159 -0.00002 3.14158 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00000 -3.14158 0.00001 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.000200 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.614327e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 2.1372 2.1295 1.3498 0.9704 1.1589 1.409 1.4078 1.4003 1.4017 1.4237 1.3854 1.3838 1.0813 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.1334 123.8349 117.9558 118.2093 120.3376 119.7801 119.8822 120.5736 118.3183 121.1081 119.8544 118.9019 121.2437 119.5841 119.9178 120.4981 119.5171 119.9299 120.5529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 4 11 6 13 -1 180.0174 -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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 0.0009 180.0006 0.0015 180.0008 180.0019 0.0012 -0.0006 -180.0004 -180.0009 -0.0008 -0.0003 -180.0003 -180.0007 -0.0006 0.0008 180.0006 180.0011 0.0009 -180.0013 -0.0014 -0.0007 -180.0007 179.9999 0.0001 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0145185220 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.152852 0.000000 3.326269 3.169042 0.000000 6.468493 6.476708 6.735636 0.000000 3.101030 3.082487 1.349803 5.387252 0.000000 4.376793 4.375396 4.153281 2.582559 2.804693 0.000000 2.137219 4.400094 2.434167 4.817905 1.408997 2.407399 0.000000 4.414336 2.129521 2.363408 4.818315 1.407846 2.406472 2.417152 0.000000 3.048949 4.920245 3.687444 3.495967 2.433431 1.400281 1.385386 2.790775 0.000000 4.929217 3.049323 3.640236 3.498906 2.432696 1.401708 2.792247 1.383829 2.430711 0.000000 5.478442 5.483072 5.576839 1.158863 4.228388 1.423695 3.707762 3.707659 2.442950 2.445443 0.000000 3.097198 6.001461 4.575287 3.476019 3.414406 2.154139 2.146853 3.872034 1.081289 3.408681 2.663470 0.000000 6.010432 3.106194 4.508199 3.480856 3.413682 2.155607 3.873570 2.146080 3.408597 1.081354 2.667170 4.298975 0.000000 2.691687 4.136492 0.970391 7.177704 1.925650 4.621459 2.498321 3.191368 3.873150 4.354405 6.027901 4.595046 5.302834 0.000000 C7H3I2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:3.0767,-.7518,0;-3.0762,-.7556,0;-.0821,-1.794,0;.0054,4.9411,0;-.0093,-.4461,0;-.0027,2.3585,0;1.2017,.2741,0;-1.2154,.28,0;1.2106,1.6594,0;-1.2201,1.6638,0;.0016,3.7822,.0001;2.1458,2.2022,.0001;-2.1532,2.2103,0;.8028,-2.1922,.0001; 0.5890077 0.2035643 0.1512808 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -421.403796886718 -421.403796887 1 4.032262127178e+02 -1.920834592186e+03 6.213022683833e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324500064 LenY= 11324441542 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= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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. Defaulting to unpruned grid for atomic number 53. 4264 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=373832320. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.60D-14 2.22D-09 XBig12= 2.60D+02 8.87D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.60D-14 2.22D-09 XBig12= 6.10D+01 1.71D+00. 42 vectors produced by pass 2 Test12= 1.60D-14 2.22D-09 XBig12= 1.87D+00 2.43D-01. 42 vectors produced by pass 3 Test12= 1.60D-14 2.22D-09 XBig12= 1.83D-02 2.57D-02. 42 vectors produced by pass 4 Test12= 1.60D-14 2.22D-09 XBig12= 8.53D-05 2.28D-03. 42 vectors produced by pass 5 Test12= 1.60D-14 2.22D-09 XBig12= 1.97D-07 7.62D-05. 22 vectors produced by pass 6 Test12= 1.60D-14 2.22D-09 XBig12= 3.42D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 1.60D-14 2.22D-09 XBig12= 6.61D-13 1.48D-07. 1 vectors produced by pass 8 Test12= 1.60D-14 2.22D-09 XBig12= 1.08D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.462 0.736 277.113 0.002 -0.000 113.624 267.622 1.538 293.212 0.002 -0.001 110.196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1643.200S 2023-04-20T20:11:36.000 -19.17665 -14.32685 -10.27821 -10.23920 -10.23621 -10.23026 -10.22620 -10.21019 -10.20943 -1.09211 -0.92948 -0.89301 -0.79816 -0.79452 -0.69863 -0.69098 -0.66703 -0.61729 -0.57429 -0.54456 -0.51849 -0.45365 -0.44883 -0.43456 -0.40890 -0.40347 -0.39985 -0.38304 -0.36392 -0.35186 -0.34194 -0.32229 -0.28403 -0.27702 -0.26743 -0.24927 -0.24464 -0.05785 -0.05513 -0.04001 -0.02270 0.00745 0.01703 0.01962 0.04042 0.05140 0.05465 0.05995 0.06071 0.06551 0.08356 0.08532 0.10010 0.10152 0.11406 0.11670 0.12297 0.13041 0.14375 0.14841 0.15100 0.16245 0.16816 0.16954 0.18056 0.18815 0.18900 0.19095 0.20827 0.21184 0.21369 0.22737 0.22982 0.23906 0.24121 0.24266 0.25019 0.26009 0.27303 0.27864 0.28166 0.28562 0.28824 0.30606 0.30745 0.32495 0.34096 0.36336 0.36634 0.43028 0.44679 0.46340 0.46671 0.47609 0.48452 0.51517 0.53057 0.54020 0.56363 0.57022 0.57057 0.58926 0.59308 0.59499 0.60718 0.62805 0.63253 0.64366 0.66801 0.67481 0.68229 0.68496 0.71598 0.74711 0.74805 0.76961 0.77678 0.82925 0.83916 0.88194 0.88564 0.89925 0.91146 0.91862 0.93475 0.95730 0.96275 0.98276 1.00223 1.00995 1.02285 1.05547 1.06675 1.06888 1.07149 1.14073 1.15159 1.16728 1.19081 1.22251 1.28096 1.30618 1.32071 1.38899 1.40681 1.42030 1.47640 1.49762 1.52217 1.57677 1.59532 1.59570 1.63324 1.67099 1.71210 1.71872 1.73132 1.76745 1.79658 1.80911 1.83121 1.87330 1.89186 1.89301 1.93757 1.95640 2.03861 2.05240 2.06905 2.07140 2.09708 2.11037 2.13412 2.26678 2.30616 2.31783 2.32256 2.48158 2.51756 2.58268 2.59242 2.61260 2.62421 2.63247 2.71064 2.71219 2.73296 2.76329 2.79256 2.84449 2.85429 2.92931 2.94426 2.96741 2.98215 3.02587 3.04764 3.06418 3.08758 3.11279 3.13411 3.17120 3.19428 3.30590 3.37858 3.40895 3.56301 3.59351 3.63367 3.87208 3.88765 3.97190 4.03077 4.03441 4.08631 4.15353 4.59197 4.79175 4.98457 5.39307 5.73254 12.23198 12.31484 23.45102 23.83120 23.86383 23.95610 24.05249 24.11829 24.44840 35.87709 49.91449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O N C C C C C C C H H H 0.290851 0.281895 -0.256398 -0.309930 -2.160498 2.328294 1.553637 1.457817 -1.337046 -1.311116 -1.218547 0.196493 0.195131 0.289414 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I I O N C C C C C C C 0.290851 0.281895 0.033017 -0.309930 -2.160498 2.328294 1.553637 1.457817 -1.140554 -1.115985 -1.218547 0.00000 8.99509139e-01 -2.22790472e+00 5.67779840e-05 2.77461830e+02 7.35571930e-01 2.77112821e+02 1.60837073e-03 -5.47996677e-05 1.13624471e+02 -19.2058 0.0003 0.0005 0.0005 9.2054 16.9102 56.2427 102.3363 105.5312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.9204 102.3019 105.4854 109.6911 168.9737 203.7528 235.0475 278.8488 293.5226 395.2589 420.5644 478.4635 496.2485 499.1683 615.3301 619.7793 707.8416 740.6581 746.9749 877.9020 918.8224 922.0576 1065.3646 1161.1966 1217.3886 1258.4586 1287.9410 1344.9392 1415.1685 1453.8703 1562.9965 1605.1625 2277.0257 3217.3251 3217.7891 3697.9706 9.5928 33.5442 17.1232 9.3890 4.5538 18.7220 8.0987 9.2148 11.2538 1.1143 10.9713 4.9903 6.3013 5.8415 6.6143 4.4566 9.6640 7.8475 8.5492 8.8078 1.4409 1.3504 3.9637 1.7697 2.6538 2.7000 2.1760 2.3319 3.2772 3.8979 6.0589 5.6104 12.6662 1.0936 1.0935 1.0664 0.0170 0.2068 0.1123 0.0666 0.0766 0.4579 0.2636 0.4222 0.5713 0.1026 1.1433 0.6731 0.9143 0.8576 1.4755 1.0086 2.8529 2.5364 2.8105 3.9995 0.7167 0.6764 2.6506 1.4059 2.3173 2.5194 2.1267 2.4853 3.8669 4.8543 8.7209 8.5169 38.6929 6.6696 6.6709 8.5921 0.2109 0.2050 8.3345 5.6522 2.1053 1.0886 5.2409 8.0482 10.5413 192.3059 5.3387 3.2631 15.8129 0.0930 19.6983 10.5010 91.9055 30.7377 87.8354 0.0482 41.6674 2.9278 0.0664 372.7688 115.7071 252.7769 25.5135 86.7711 24.5453 259.4824 62.8215 50.4736 373.0405 3.3944 5.2637 342.3951 -0.00 -0.00 -0.08 0.00 -0.00 -0.08 -0.00 0.00 0.55 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0.000000328 0.000034116 -0.000076155 0.000000324 0.000011642 0.000019406 -0.000000464 -0.000015114 0.000038260 -0.000000567 0.000004393 0.000023490 0.000007475 0.000005280 0.000014924 0.000000090 0.000012976 -0.000014444 -0.000000233 -0.000007511 -0.000001959 0.000000110 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0687,-.6501,0;3.0841,-.6271,.0001;.0945,-1.6785,0;-.0223,5.0561,0;.0158,-.331,0;-.003,2.4736,0;-1.1983,.3839,0;1.2188,.4003,0;-1.2132,1.7692,0;1.2174,1.7842,0;-.0134,3.8973,0;-2.1508,2.3079,0;2.1481,2.3348,0;-.7886,-2.0806,0; Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3I2NO)] RB3LYP Gen SP #P B3LYP/Gen Pseudo=read 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 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0687,-.6501,0;3.0841,-.6271,.0001;.0945,-1.6785,0;-.0223,5.0561,0;.0158,-.331,0;-.003,2.4736,0;-1.1983,.3839,0;1.2188,.4003,0;-1.2132,1.7692,0;1.2174,1.7842,0;-.0134,3.8973,0;-2.1508,2.3079,0;2.1481,2.3348,0;-.7886,-2.0806,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/water/CON #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 ioxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 127 16 14 12 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 0 2 0 0 0 0 0 0 0 1 1 1 5830.0000000 5830.0000000 5.6000000 4.5500000 3.6000000 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) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 4 3 6-311+G(d,p) 1 2 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 14 14 14 1.00e+00 60 F Grimme-D3 -0.0145185220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.152852 0.000000 3.326269 3.169042 0.000000 6.468493 6.476708 6.735636 0.000000 3.101030 3.082487 1.349803 5.387252 0.000000 4.376793 4.375396 4.153281 2.582559 2.804693 0.000000 2.137219 4.400094 2.434167 4.817905 1.408997 2.407399 0.000000 4.414336 2.129521 2.363408 4.818315 1.407846 2.406472 2.417152 0.000000 3.048949 4.920245 3.687444 3.495967 2.433431 1.400281 1.385386 2.790775 0.000000 4.929217 3.049323 3.640236 3.498906 2.432696 1.401708 2.792247 1.383829 2.430711 0.000000 5.478442 5.483072 5.576839 1.158863 4.228388 1.423695 3.707762 3.707659 2.442950 2.445443 0.000000 3.097198 6.001461 4.575287 3.476019 3.414406 2.154139 2.146853 3.872034 1.081289 3.408681 2.663470 0.000000 6.010432 3.106194 4.508199 3.480856 3.413682 2.155607 3.873570 2.146080 3.408597 1.081354 2.667170 4.298975 0.000000 2.691687 4.136492 0.970391 7.177704 1.925650 4.621459 2.498321 3.191368 3.873150 4.354405 6.027901 4.595046 5.302834 0.000000 C7H3I2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:3.0767,-.7518,0;-3.0762,-.7556,0;-.0821,-1.794,0;.0054,4.9411,0;-.0093,-.4461,0;-.0027,2.3585,0;1.2017,.2741,0;-1.2154,.28,0;1.2106,1.6594,0;-1.2201,1.6638,0;.0016,3.7822,.0001;2.1458,2.2022,.0001;-2.1532,2.2103,0;.8028,-2.1922,.0001; 0.5890077 0.2035643 0.1512808 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -421.403796886734 -421.403796886737 -0.000000000003 -421.403796886732 0.000000000005 -421.403796887 3 4.032262140399e+02 -1.920834593380e+03 6.213022682552e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324500064 LenY= 11324441542 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. PT74.600S 2023-04-20T20:11:45.000 -19.17665 -14.32685 -10.27821 -10.23920 -10.23621 -10.23026 -10.22620 -10.21019 -10.20943 -1.09211 -0.92948 -0.89301 -0.79816 -0.79452 -0.69863 -0.69098 -0.66703 -0.61729 -0.57429 -0.54456 -0.51849 -0.45365 -0.44883 -0.43456 -0.40890 -0.40347 -0.39985 -0.38304 -0.36392 -0.35186 -0.34194 -0.32229 -0.28403 -0.27702 -0.26743 -0.24927 -0.24464 -0.05785 -0.05513 -0.04001 -0.02270 0.00745 0.01703 0.01962 0.04042 0.05140 0.05465 0.05995 0.06071 0.06551 0.08356 0.08532 0.10010 0.10152 0.11406 0.11670 0.12297 0.13041 0.14375 0.14841 0.15100 0.16245 0.16816 0.16954 0.18056 0.18815 0.18900 0.19095 0.20827 0.21184 0.21369 0.22737 0.22982 0.23906 0.24121 0.24266 0.25019 0.26009 0.27303 0.27864 0.28166 0.28562 0.28824 0.30606 0.30745 0.32495 0.34096 0.36336 0.36634 0.43028 0.44679 0.46340 0.46671 0.47609 0.48452 0.51517 0.53057 0.54020 0.56363 0.57022 0.57057 0.58926 0.59308 0.59499 0.60718 0.62805 0.63253 0.64366 0.66801 0.67481 0.68229 0.68496 0.71598 0.74711 0.74805 0.76961 0.77678 0.82925 0.83916 0.88194 0.88564 0.89925 0.91146 0.91862 0.93475 0.95730 0.96275 0.98276 1.00223 1.00995 1.02285 1.05547 1.06675 1.06888 1.07149 1.14073 1.15159 1.16728 1.19081 1.22251 1.28096 1.30618 1.32071 1.38899 1.40681 1.42030 1.47640 1.49762 1.52217 1.57677 1.59532 1.59570 1.63324 1.67099 1.71210 1.71872 1.73132 1.76745 1.79658 1.80911 1.83121 1.87330 1.89186 1.89301 1.93757 1.95640 2.03861 2.05240 2.06905 2.07140 2.09708 2.11037 2.13412 2.26678 2.30616 2.31783 2.32256 2.48158 2.51756 2.58268 2.59242 2.61260 2.62421 2.63247 2.71064 2.71219 2.73296 2.76329 2.79256 2.84449 2.85429 2.92931 2.94426 2.96741 2.98215 3.02587 3.04764 3.06418 3.08758 3.11279 3.13411 3.17120 3.19428 3.30590 3.37858 3.40895 3.56301 3.59351 3.63367 3.87208 3.88765 3.97190 4.03077 4.03441 4.08631 4.15353 4.59197 4.79175 4.98457 5.39307 5.73254 12.23198 12.31484 23.45102 23.83120 23.86383 23.95610 24.05249 24.11829 24.44840 35.87709 49.91449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O N C C C C C C C H H H 0.290851 0.281896 -0.256398 -0.309930 -2.160498 2.328294 1.553637 1.457817 -1.337046 -1.311116 -1.218546 0.196493 0.195131 0.289414 -0.00000 2.2863 -5.6628 0.0001 6.1069 -79.3407 -124.5209 -94.6229 -4.5204 0.0002 0.0003 20.1542 -25.0261 4.8719 -4.5204 0.0002 0.0003 8.9852 -356.9474 -0.0023 10.5630 -53.1517 -0.0014 0.7664 -43.3043 0.0010 -0.0001 -2340.4096 -3407.2827 -135.2306 -4.9011 -0.0096 -26.5059 -0.0013 -0.0126 -0.0062 -722.4991 -479.6959 -389.1139 -0.0003 -0.0024 -0.6777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA APULGAR 2023-04-20T00:00:00.000 0 Wavefunction ioxynil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-421.4037969 RMSD=1.393e-09 Dipole=-0.8897876,-2.2318068,-0.0000568 Quadrupole=14.9541798,-18.5763503,3.6221705,3.5071162,0.0001863,-0.0002159 PG=C01 [X(C7H3I2N1O1)] 0 -3.068743035 -0.6501061574 0.000015753 0 3.0840662265 -0.6270708993 0.0000705957 0 0.0945448464 -1.6785400797 -0.0000037766 0 -0.022299582 5.0560826015 0.0000353174 0 0.0158278392 -0.3310341717 0.0000016897 0 -0.0029958418 2.4735958207 -0.0000069116 0 -1.1983097133 0.3839084447 -0.0000082188 0 1.2187866444 0.4003484243 0.000025679 0 -1.2132154171 1.7692137687 -0.0000194631 0 1.2174493373 1.7841765586 0.00002378 0 -0.0134438173 3.8972529734 -0.0000326685 0 -2.1507546615 2.3079219081 -0.0000385421 0 2.1481362196 2.3347654629 0.0000423598 0 -0.7886372119 -2.0805950478 -0.0000300017 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3I2NO)] RB3LYP TD-FC Gen SP #P B3LYP/Gen Pseudo=read 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 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0687,-.6501,0;3.0841,-.6271,.0001;.0945,-1.6785,0;-.0223,5.0561,0;.0158,-.331,0;-.003,2.4736,0;-1.1983,.3839,0;1.2188,.4003,0;-1.2132,1.7692,0;1.2174,1.7842,0;-.0134,3.8973,0;-2.1508,2.3079,0;2.1481,2.3348,0;-.7886,-2.0806,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/water/CON #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=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=1,108=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 ioxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 127 16 14 12 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 0 2 0 0 0 0 0 0 0 1 1 1 5830.0000000 5830.0000000 5.6000000 4.5500000 3.6000000 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) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 4 3 6-311+G(d,p) 1 2 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 14 14 14 1.00e+00 60 F Grimme-D3 -0.0145185220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.152852 0.000000 3.326269 3.169042 0.000000 6.468493 6.476708 6.735636 0.000000 3.101030 3.082487 1.349803 5.387252 0.000000 4.376793 4.375396 4.153281 2.582559 2.804693 0.000000 2.137219 4.400094 2.434167 4.817905 1.408997 2.407399 0.000000 4.414336 2.129521 2.363408 4.818315 1.407846 2.406472 2.417152 0.000000 3.048949 4.920245 3.687444 3.495967 2.433431 1.400281 1.385386 2.790775 0.000000 4.929217 3.049323 3.640236 3.498906 2.432696 1.401708 2.792247 1.383829 2.430711 0.000000 5.478442 5.483072 5.576839 1.158863 4.228388 1.423695 3.707762 3.707659 2.442950 2.445443 0.000000 3.097198 6.001461 4.575287 3.476019 3.414406 2.154139 2.146853 3.872034 1.081289 3.408681 2.663470 0.000000 6.010432 3.106194 4.508199 3.480856 3.413682 2.155607 3.873570 2.146080 3.408597 1.081354 2.667170 4.298975 0.000000 2.691687 4.136492 0.970391 7.177704 1.925650 4.621459 2.498321 3.191368 3.873150 4.354405 6.027901 4.595046 5.302834 0.000000 C7H3I2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:3.0767,-.7518,0;-3.0762,-.7556,0;-.0821,-1.794,0;.0054,4.9411,0;-.0093,-.4461,0;-.0027,2.3585,0;1.2017,.2741,0;-1.2154,.28,0;1.2106,1.6594,0;-1.2201,1.6638,0;.0016,3.7822,.0001;2.1458,2.2022,.0001;-2.1532,2.2103,0;.8028,-2.1922,.0001; 0.5890077 0.2035643 0.1512808 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -421.403796886733 -421.403796886721 0.000000000013 -421.403796886754 -0.000000000033 -421.403796887 3 4.032262140398e+02 -1.920834593380e+03 6.213022682552e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324500064 LenY= 11324441542 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 4.2230 293.60 0.0007 0.000 36 39 0.12353 37 39 0.68838 -421.248606271 2 Singlet-A 4.3440 285.42 0.0000 0.000 36 39 0.68047 37 39 -0.12040 37 41 -0.12754 3 Singlet-A 4.4226 280.34 0.0027 0.000 36 38 0.58491 37 38 -0.14744 37 40 0.35414 4 Singlet-A 4.6800 264.93 0.1272 0.000 33 38 0.11773 36 38 0.13811 36 40 -0.13835 37 38 0.66128 5 Singlet-A 4.8939 253.35 0.0012 0.000 34 41 -0.10622 35 39 0.67452 35 41 0.15014 6 Singlet-A 4.9753 249.20 0.0000 0.000 35 38 0.70475 7 Singlet-A 5.0742 244.34 0.3833 0.000 32 38 -0.10637 34 39 -0.17134 36 38 -0.33726 37 40 0.56697 8 Singlet-A 5.0905 243.56 0.0259 0.000 34 39 0.65208 34 41 -0.12760 35 41 -0.14754 37 40 0.15704 9 Singlet-A 5.1134 242.47 0.0004 0.000 33 39 0.22963 36 41 -0.23051 37 41 0.61273 10 Singlet-A 5.1637 240.11 0.1128 0.000 33 38 0.21234 36 40 0.65672 37 38 0.10342 PT1519.300S 2023-04-20T20:14:56.000 -19.17665 -14.32685 -10.27821 -10.23920 -10.23621 -10.23026 -10.22620 -10.21019 -10.20943 -1.09211 -0.92948 -0.89301 -0.79816 -0.79452 -0.69863 -0.69098 -0.66703 -0.61729 -0.57429 -0.54456 -0.51849 -0.45365 -0.44883 -0.43456 -0.40890 -0.40347 -0.39985 -0.38304 -0.36392 -0.35186 -0.34194 -0.32229 -0.28403 -0.27702 -0.26743 -0.24927 -0.24464 -0.05785 -0.05513 -0.04001 -0.02270 0.00745 0.01703 0.01962 0.04042 0.05140 0.05465 0.05995 0.06071 0.06551 0.08356 0.08532 0.10010 0.10152 0.11406 0.11670 0.12297 0.13041 0.14375 0.14841 0.15100 0.16245 0.16816 0.16954 0.18056 0.18815 0.18900 0.19095 0.20827 0.21184 0.21369 0.22737 0.22982 0.23906 0.24121 0.24266 0.25019 0.26009 0.27303 0.27864 0.28166 0.28562 0.28824 0.30606 0.30745 0.32495 0.34096 0.36336 0.36634 0.43028 0.44679 0.46340 0.46671 0.47609 0.48452 0.51517 0.53057 0.54020 0.56363 0.57022 0.57057 0.58926 0.59308 0.59499 0.60718 0.62805 0.63253 0.64366 0.66801 0.67481 0.68229 0.68496 0.71598 0.74711 0.74805 0.76961 0.77678 0.82925 0.83916 0.88194 0.88564 0.89925 0.91146 0.91862 0.93475 0.95730 0.96275 0.98276 1.00223 1.00995 1.02285 1.05547 1.06675 1.06888 1.07149 1.14073 1.15159 1.16728 1.19081 1.22251 1.28096 1.30618 1.32071 1.38899 1.40681 1.42030 1.47640 1.49762 1.52217 1.57677 1.59532 1.59570 1.63324 1.67099 1.71210 1.71872 1.73132 1.76745 1.79658 1.80911 1.83121 1.87330 1.89186 1.89301 1.93757 1.95640 2.03861 2.05240 2.06905 2.07140 2.09708 2.11037 2.13412 2.26678 2.30616 2.31783 2.32256 2.48158 2.51756 2.58268 2.59242 2.61260 2.62421 2.63247 2.71064 2.71219 2.73296 2.76329 2.79256 2.84449 2.85429 2.92931 2.94426 2.96741 2.98215 3.02587 3.04764 3.06418 3.08758 3.11279 3.13411 3.17120 3.19428 3.30590 3.37858 3.40895 3.56301 3.59351 3.63367 3.87208 3.88765 3.97190 4.03077 4.03441 4.08631 4.15353 4.59197 4.79175 4.98457 5.39307 5.73254 12.23198 12.31484 23.45102 23.83120 23.86383 23.95610 24.05249 24.11829 24.44840 35.87709 49.91449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O N C C C C C C C H H H 0.290851 0.281896 -0.256398 -0.309930 -2.160498 2.328294 1.553637 1.457817 -1.337046 -1.311116 -1.218546 0.196493 0.195131 0.289414 -0.00000 2.2863 -5.6628 0.0001 6.1069 -79.3407 -124.5209 -94.6229 -4.5204 0.0002 0.0003 20.1542 -25.0261 4.8719 -4.5204 0.0002 0.0003 8.9852 -356.9474 -0.0023 10.5630 -53.1517 -0.0014 0.7664 -43.3043 0.0010 -0.0001 -2340.4096 -3407.2827 -135.2306 -4.9011 -0.0096 -26.5059 -0.0013 -0.0126 -0.0062 -722.4991 -479.6959 -389.1139 -0.0003 -0.0024 -0.6777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA APULGAR 2023-04-20T00:00:00.000 0 Electronic spectrum ioxynil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-421.4037969 RMSD=1.394e-09 PG=C01 [X(C7H3I2N1O1)] 0 -3.068743035 -0.6501061574 0.000015753 0 3.0840662265 -0.6270708993 0.0000705957 0 0.0945448464 -1.6785400797 -0.0000037766 0 -0.022299582 5.0560826015 0.0000353174 0 0.0158278392 -0.3310341717 0.0000016897 0 -0.0029958418 2.4735958207 -0.0000069116 0 -1.1983097133 0.3839084447 -0.0000082188 0 1.2187866444 0.4003484243 0.000025679 0 -1.2132154171 1.7692137687 -0.0000194631 0 1.2174493373 1.7841765586 0.00002378 0 -0.0134438173 3.8972529734 -0.0000326685 0 -2.1507546615 2.3079219081 -0.0000385421 0 2.1481362196 2.3347654629 0.0000423598 0 -0.7886372119 -2.0805950478 -0.0000300017 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3I2NO)] RB3LYP Gen SP #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0687,-.6501,0;3.0841,-.6271,.0001;.0945,-1.6785,0;-.0223,5.0561,0;.0158,-.331,0;-.003,2.4736,0;-1.1983,.3839,0;1.2188,.4003,0;-1.2132,1.7692,0;1.2174,1.7842,0;-.0134,3.8973,0;-2.1508,2.3079,0;2.1481,2.3348,0;-.7886,-2.0806,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/water/CON #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 ioxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 127 16 14 12 12 12 12 12 12 12 1 1 1 126.9004000 126.9004000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 5 0 2 0 0 0 0 0 0 0 1 1 1 5830.0000000 5830.0000000 5.6000000 4.5500000 3.6000000 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) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 4 3 6-311+G(3df,2p) 1 2 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 14 14 14 1.00e+00 60 F Grimme-D3 -0.0145185220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.152852 0.000000 3.326269 3.169042 0.000000 6.468493 6.476708 6.735636 0.000000 3.101030 3.082487 1.349803 5.387252 0.000000 4.376793 4.375396 4.153281 2.582559 2.804693 0.000000 2.137219 4.400094 2.434167 4.817905 1.408997 2.407399 0.000000 4.414336 2.129521 2.363408 4.818315 1.407846 2.406472 2.417152 0.000000 3.048949 4.920245 3.687444 3.495967 2.433431 1.400281 1.385386 2.790775 0.000000 4.929217 3.049323 3.640236 3.498906 2.432696 1.401708 2.792247 1.383829 2.430711 0.000000 5.478442 5.483072 5.576839 1.158863 4.228388 1.423695 3.707762 3.707659 2.442950 2.445443 0.000000 3.097198 6.001461 4.575287 3.476019 3.414406 2.154139 2.146853 3.872034 1.081289 3.408681 2.663470 0.000000 6.010432 3.106194 4.508199 3.480856 3.413682 2.155607 3.873570 2.146080 3.408597 1.081354 2.667170 4.298975 0.000000 2.691687 4.136492 0.970391 7.177704 1.925650 4.621459 2.498321 3.191368 3.873150 4.354405 6.027901 4.595046 5.302834 0.000000 C7H3I2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:3.0767,-.7518,0;-3.0762,-.7556,0;-.0821,-1.794,0;.0054,4.9411,0;-.0093,-.4461,0;-.0027,2.3585,0;1.2017,.2741,0;-1.2154,.28,0;1.2106,1.6594,0;-1.2201,1.6638,0;.0016,3.7822,.0001;2.1458,2.2022,.0001;-2.1532,2.2103,0;.8028,-2.1922,.0001; 0.5890077 0.2035643 0.1512808 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 448 448 448 448 448 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -421.404977078779 -421.437242264207 -0.032265185428 -421.437221083645 0.000021180562 -421.437484411838 -0.000263328193 -421.437529183773 -0.000044771935 -421.437530253849 -0.000001070076 -421.437530525179 -0.000000271330 -421.437530580786 -0.000000055608 -421.437530583233 -0.000000002446 -421.437530583396 -0.000000000163 -421.437530583398 -0.000000000002 -421.437530583402 -0.000000000004 -421.437530583407 -0.000000000005 -421.437530583435 -0.000000000027 -421.437530583 14 4.030542948410e+02 -1.920923358213e+03 6.215292185903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211728 LenY= 11324010576 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. PT1028.400S 2023-04-20T20:17:05.000 -19.17578 -14.32460 -10.27570 -10.23777 -10.23483 -10.22874 -10.22460 -10.20828 -10.20759 -1.08859 -0.92576 -0.89025 -0.79535 -0.79185 -0.69575 -0.68840 -0.66450 -0.61515 -0.57169 -0.54262 -0.51614 -0.45172 -0.44839 -0.43280 -0.40732 -0.40277 -0.39831 -0.38126 -0.36231 -0.35100 -0.33983 -0.32168 -0.28318 -0.27559 -0.26618 -0.24827 -0.24371 -0.05749 -0.05417 -0.04108 -0.02284 0.00662 0.01725 0.01902 0.03924 0.05070 0.05340 0.05792 0.05944 0.06434 0.08228 0.08466 0.09780 0.10055 0.11161 0.11351 0.11996 0.12716 0.14042 0.14257 0.14892 0.16159 0.16333 0.16664 0.17541 0.18071 0.18418 0.18810 0.19867 0.20220 0.20745 0.22016 0.22284 0.22591 0.23341 0.23512 0.24459 0.25460 0.26184 0.27143 0.27544 0.27577 0.27806 0.29150 0.29351 0.30143 0.30941 0.31512 0.31677 0.33298 0.33822 0.34375 0.38279 0.38807 0.39322 0.39955 0.40613 0.42033 0.43004 0.45111 0.45226 0.47049 0.47185 0.48354 0.48880 0.49398 0.50034 0.50215 0.52264 0.53110 0.53568 0.54348 0.55274 0.56769 0.56916 0.59691 0.59803 0.60149 0.61874 0.62143 0.63411 0.63811 0.65543 0.66710 0.67100 0.68770 0.69626 0.70106 0.70934 0.71572 0.74275 0.75709 0.76576 0.78548 0.78635 0.78755 0.81208 0.81532 0.83923 0.86094 0.86328 0.86858 0.87523 0.89843 0.90651 0.93457 0.95115 0.96836 0.96882 0.99204 1.01821 1.04719 1.05738 1.06992 1.08282 1.08956 1.11024 1.12886 1.17572 1.18293 1.19017 1.20037 1.20665 1.22586 1.23430 1.23431 1.25129 1.25916 1.26726 1.27511 1.29149 1.30005 1.31569 1.34348 1.34449 1.36171 1.37484 1.39441 1.39695 1.41298 1.44711 1.45084 1.45739 1.47860 1.49479 1.49793 1.50507 1.50958 1.51568 1.52417 1.55275 1.57128 1.60199 1.62621 1.62678 1.67732 1.71107 1.72207 1.72880 1.76513 1.77416 1.79266 1.84277 1.84440 1.87574 1.93964 1.94246 1.97073 1.99130 2.00686 2.05562 2.07787 2.09665 2.10645 2.15983 2.22164 2.22953 2.30507 2.34125 2.35880 2.38086 2.40380 2.42933 2.45136 2.47301 2.51591 2.56283 2.60235 2.66627 2.67067 2.70342 2.72578 2.73589 2.74981 2.75490 2.76053 2.78742 2.79806 2.82338 2.83486 2.85216 2.86955 2.87003 2.88385 2.89980 2.96036 2.97754 2.98345 3.02247 3.05561 3.06739 3.08388 3.08461 3.09329 3.15036 3.17799 3.18926 3.21128 3.21671 3.21977 3.22694 3.26479 3.27565 3.30865 3.31753 3.31992 3.35080 3.38708 3.39626 3.42080 3.43187 3.43596 3.49859 3.52131 3.53955 3.58243 3.61014 3.62852 3.65385 3.66493 3.70266 3.72578 3.73488 3.81705 3.84467 3.86770 3.88668 3.90486 3.91257 3.99613 4.02524 4.05703 4.08639 4.12037 4.14023 4.22509 4.22843 4.25485 4.29251 4.29976 4.30754 4.31190 4.34448 4.37628 4.41020 4.43533 4.46385 4.48026 4.53052 4.60625 4.61387 4.62802 4.67385 4.70159 4.81075 4.86350 4.89356 4.99384 5.04944 5.13673 5.19372 5.23033 5.24992 5.36760 5.50498 5.55642 5.56211 5.64422 5.75527 5.78236 5.85215 5.91220 6.18548 6.35803 6.48337 6.53421 6.67543 6.99896 7.03162 7.03281 7.06282 7.06847 7.07024 7.12985 7.16845 7.17328 7.17768 7.22539 7.24858 7.31412 7.32280 7.36155 7.37698 7.45281 7.45658 7.46283 7.47865 7.57160 7.58151 7.69308 7.80155 7.81861 7.90711 7.95891 8.00510 8.03496 8.19179 8.29001 8.32577 8.37194 8.45763 8.58982 9.33934 10.19201 10.20614 10.86196 10.91739 11.16662 12.78983 13.04802 14.36679 14.47278 14.49212 14.85819 15.07887 24.03486 24.82222 25.03945 25.25894 25.33438 25.39242 25.74290 37.01484 50.18598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O N C C C C C C C H H H 0.441116 0.423296 -0.657813 -1.114838 -1.275632 1.060905 1.069315 0.834094 -0.951844 -0.941496 0.520951 0.157113 0.157240 0.277591 -0.00000 2.2461 -5.8321 0.0001 6.2497 -78.3964 -124.4704 -94.1434 -4.3378 0.0002 0.0003 20.6070 -25.4670 4.8600 -4.3378 0.0002 0.0003 10.2198 -358.0939 -0.0022 10.1953 -54.9109 -0.0014 0.7708 -43.3082 0.0011 -0.0001 -2318.6596 -3404.2749 -134.0356 -5.2101 -0.0095 -25.8178 -0.0009 -0.0126 -0.0061 -721.4524 -476.8856 -388.7399 -0.0002 -0.0024 -0.5972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA APULGAR 2023-04-20T00:00:00.000 0 Single Point ioxynil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-421.4375306 RMSD=7.005e-09 Dipole=-0.8736534,-2.2983685,-0.0000584 Quadrupole=15.2920442,-18.9053467,3.6133024,3.3742943,0.0001824,-0.0002344 PG=C01 [X(C7H3I2N1O1)] 0 -3.068743035 -0.6501061574 0.000015753 0 3.0840662265 -0.6270708993 0.0000705957 0 0.0945448464 -1.6785400797 -0.0000037766 0 -0.022299582 5.0560826015 0.0000353174 0 0.0158278392 -0.3310341717 0.0000016897 0 -0.0029958418 2.4735958207 -0.0000069116 0 -1.1983097133 0.3839084447 -0.0000082188 0 1.2187866444 0.4003484243 0.000025679 0 -1.2132154171 1.7692137687 -0.0000194631 0 1.2174493373 1.7841765586 0.00002378 0 -0.0134438173 3.8972529734 -0.0000326685 0 -2.1507546615 2.3079219081 -0.0000385421 0 2.1481362196 2.3347654629 0.0000423598 0 -0.7886372119 -2.0805950478 -0.0000300017