Gaussian 16 GINC-GARGANTILLA APULGAR Optimization ioxynil CONF1 gas EM64L-G16RevC.01 19-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 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:-3.0263,-.6382,-.0006;3.0254,-.6317,-.0007;.1028,-1.6557,-.0005;-.0223,5.0475,-.0026;.0122,-.3322,-.0002;-.0051,2.47,.0013;-1.1895,.386,0;1.2076,.3984,0;-1.2049,1.7679,.001;1.204,1.7771,.0009;-.0137,3.896,0;-2.1409,2.3082,.0009;2.1349,2.3262,.0008;-.764,-2.0796,-.0004; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5038514/Gau-6553.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5038514/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/gas/CONF1/op #P B3LYP/Gen Pseudo=Read EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 gas 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 2.1031 2.0894 1.3266 0.9649 1.1515 1.3999 1.401 1.3901 1.3936 1.426 1.382 1.3787 1.0807 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 112.1425 124.7864 117.5114 117.7022 119.8477 119.9901 120.1621 119.989 118.5059 121.5051 119.0323 119.687 121.2807 119.6973 119.6719 120.6308 119.9669 119.6487 120.3843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 -1 -2 179.9146 estimate D2E/DX2|estimate D2E/DX2 179.9106 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 -0.0101 179.9854 -0.0164 179.9704 179.9881 -0.0251 0.016 -179.9723 -179.9882 0.0236 -0.0092 -179.9779 179.8921 -0.0767 0.0078 179.9775 -179.8933 0.0764 -179.9947 -0.0262 0.0183 179.9868 179.9965 0.027 -0.0154 -179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02102 0.02187 0.02196 0.02202 0.02214 0.02252 0.02253 0.02281 0.02297 0.02663 0.02885 0.07959 0.13765 0.14684 0.15674 0.15982 0.16056 0.22738 0.23524 0.24490 0.24779 0.25015 0.25799 0.29740 0.34937 0.35900 0.36237 0.41593 0.43938 0.44718 0.47357 0.48510 0.49240 0.53142 0.54698 1.33157 -3.46476282e-07 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 4.04269 4.01290 2.54124 1.83005 2.18382 2.65794 2.65892 2.64451 2.64890 2.69948 2.61872 2.61722 2.04323 2.04363 1.92751 2.16353 2.06324 2.05641 2.09185 2.09419 2.09715 2.08482 2.07439 2.12397 2.08702 2.08280 2.11336 2.08538 2.09226 2.10555 2.09540 2.08887 2.09891 3.14108 3.14071 -0.00004 3.14156 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00003 3.14159 -3.14154 0.00003 -0.00002 3.14159 3.14154 -0.00003 3.14157 0.00001 -0.00002 -3.14158 -3.14158 -0.00001 0.00001 3.14159 0.00002 0.00001 -0.00002 -0.00005 -0.00009 0.00009 -0.00007 0.00004 -0.00005 0.00002 0.00002 0.00009 0.00000 -0.00000 -0.00000 0.00004 -0.00009 0.00005 0.00001 -0.00002 0.00001 0.00009 -0.00004 -0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 0.00005 -0.00014 -0.00001 0.00002 0.00010 0.00013 -0.00002 0.00009 0.00002 0.00008 -0.00002 0.00002 0.00002 0.00001 0.00006 -0.00005 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00004 0.00006 -0.00001 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00004 -0.00026 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00006 0.00014 -0.00006 -0.00009 0.00006 -0.00025 0.00008 -0.00021 0.00002 -0.00005 0.00019 -0.00002 -0.00003 0.00001 0.00003 -0.00023 0.00019 0.00003 -0.00008 0.00006 0.00032 -0.00018 -0.00015 0.00020 -0.00008 -0.00011 0.00002 -0.00017 0.00015 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00015 0.00011 -0.00000 -0.00008 -0.00007 0.00016 -0.00012 0.00007 -0.00012 0.00004 0.00003 0.00016 0.00000 -0.00001 0.00001 0.00009 -0.00028 0.00018 0.00002 -0.00007 0.00005 0.00032 -0.00015 -0.00017 0.00015 -0.00003 -0.00012 0.00005 -0.00015 0.00011 0.00004 -0.00000 -0.00004 -0.00026 0.00091 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00000 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 4.04284 4.01302 2.54123 1.82997 2.18375 2.65810 2.65880 2.64457 2.64878 2.69952 2.61874 2.61738 2.04323 2.04362 1.92753 2.16363 2.06296 2.05659 2.09187 2.09412 2.09720 2.08515 2.07424 2.12380 2.08717 2.08278 2.11323 2.08543 2.09210 2.10565 2.09545 2.08886 2.09887 3.14082 3.14162 -0.00003 3.14157 0.00001 -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 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000034 0.000924 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.374374e-07 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 2.1393 2.1235 1.3448 0.9684 1.1556 1.4065 1.407 1.3994 1.4017 1.4285 1.3858 1.385 1.0812 1.0814 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 110.4384 123.9614 118.2151 117.8235 119.854 119.9881 120.1579 119.4516 118.8539 121.6944 119.5776 119.3359 121.0866 119.4836 119.8775 120.6389 120.0578 119.6832 120.2589 -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 = 0.0001|-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 A20 4 11 6 12 -1 179.9707 -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 -0.0023 179.9978 0.0006 -179.9993 -179.9995 0.0006 -0.0004 179.9995 179.9997 -0.0004 0.0015 179.9999 -179.9968 0.0016 -0.0013 -180.0001 179.997 -0.0018 179.9989 0.0005 -0.0012 180.0004 -179.9993 -0.0005 0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0143500765 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:-3.0263,-.6382,-.0006;3.0254,-.6317,-.0007;.1028,-1.6557,-.0005;-.0223,5.0475,-.0026;.0122,-.3322,-.0002;-.0051,2.47,.0013;-1.1895,.386,0;1.2076,.3984,0;-1.2049,1.7679,.001;1.204,1.7771,.0009;-.0137,3.896,0;-2.1409,2.3082,.0009;2.1349,2.3262,.0008;-.764,-2.0796,-.0004; 0.000000 6.051734 0.000000 3.290408 3.096801 0.000000 6.430487 6.445314 6.704378 0.000000 3.053830 3.028108 1.326556 5.379867 0.000000 4.334573 4.336399 4.127091 2.577591 2.802279 0.000000 2.103055 4.336041 2.416326 4.805413 1.399947 2.397041 0.000000 4.358952 2.089353 2.332298 4.809112 1.401021 2.400489 2.397141 0.000000 3.017751 4.863483 3.664841 3.486313 2.427293 1.390123 1.381976 2.774131 0.000000 4.871236 3.019862 3.605044 3.492826 2.422729 1.393580 2.768371 1.378715 2.408907 0.000000 5.443789 5.453077 5.552918 1.151550 4.228320 1.426043 3.701708 3.704748 2.438816 2.443910 0.000000 3.076500 5.944196 4.554813 3.463020 3.406946 2.141931 2.144712 3.854848 1.080737 3.386803 2.654497 0.000000 5.951957 3.088981 4.470417 3.472688 3.401951 2.144851 3.849164 2.139255 3.386156 1.080810 2.661002 4.275870 0.000000 2.682488 4.056644 0.964949 7.165635 1.912018 4.612481 2.502079 3.166645 3.872702 4.329791 6.022557 4.598740 5.273981 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:-3.0262,-.7541,-.0002;3.0255,-.7509,-.0002;.1024,-1.7733,-.0001;-.0192,4.93,-.0022;.0124,-.4498,.0002;-.0033,2.3524,.0018;-1.1888,.2691,.0005;1.2083,.2801,.0005;-1.2035,1.651,.0014;1.2054,1.6588,.0014;-.0111,3.7784,.0004;-2.1392,2.1917,.0013;2.1366,2.2075,.0013;-.7647,-2.1968,0; 0.5920450 0.2103081 0.1551834 -19.20007 -14.32501 -10.29516 -10.26072 -10.25265 -10.24134 -10.22937 -10.22609 -10.22215 -1.12650 -0.93332 -0.91193 -0.82441 -0.81586 -0.73029 -0.71300 -0.68885 -0.64088 -0.60187 -0.56436 -0.54216 -0.47596 -0.47540 -0.45769 -0.43017 -0.42110 -0.41695 -0.37837 -0.37660 -0.36280 -0.35176 -0.34692 -0.31108 -0.30381 -0.28202 -0.27028 -0.25961 -0.07502 -0.06803 -0.06009 -0.03795 -0.01317 0.00844 0.01601 0.02855 0.04039 0.04111 0.04814 0.05485 0.05591 0.07011 0.08093 0.08696 0.09133 0.10198 0.10470 0.11015 0.11728 0.12715 0.12901 0.13902 0.15176 0.15236 0.15771 0.16796 0.17012 0.17087 0.18075 0.19268 0.19567 0.20228 0.21698 0.22161 0.22848 0.23458 0.24175 0.25149 0.25286 0.26683 0.26825 0.27461 0.27588 0.28073 0.29314 0.30472 0.31370 0.32667 0.34952 0.35340 0.40914 0.43000 0.43913 0.45126 0.45924 0.46803 0.49426 0.51411 0.52106 0.54175 0.54455 0.56273 0.57526 0.58035 0.58146 0.58904 0.61156 0.61866 0.62996 0.64901 0.66094 0.66836 0.67038 0.70339 0.73107 0.74067 0.76181 0.76730 0.81247 0.82329 0.88007 0.88837 0.89537 0.89744 0.90457 0.92328 0.93853 0.94461 0.97798 0.99732 1.00423 1.00561 1.04806 1.04886 1.05581 1.07268 1.12499 1.13346 1.14994 1.16669 1.21319 1.27657 1.30099 1.31354 1.37683 1.37736 1.40911 1.46085 1.48385 1.51058 1.56153 1.57232 1.58567 1.61438 1.66063 1.69441 1.70451 1.71794 1.75115 1.78519 1.79412 1.81381 1.85885 1.87240 1.87779 1.91996 1.93392 2.01311 2.03798 2.05530 2.07608 2.09099 2.11032 2.12384 2.25745 2.29631 2.30554 2.31037 2.47213 2.51012 2.56256 2.56726 2.60775 2.60862 2.61770 2.68500 2.69652 2.71208 2.75023 2.78168 2.83566 2.84672 2.91280 2.94986 2.96443 2.97356 3.03582 3.03825 3.04746 3.08381 3.11674 3.13172 3.17382 3.19864 3.30299 3.37094 3.40366 3.56596 3.58933 3.61825 3.86360 3.87375 3.98103 4.02651 4.03913 4.06575 4.14506 4.60830 4.78713 4.96482 5.38058 5.73943 12.22050 12.34048 23.43830 23.83072 23.86799 23.96898 24.05280 24.12674 24.46410 35.89484 49.90540 1-A. -1.4996 -4.1768 0.0046 4.4378 -82.5214 -114.9850 -93.9577 3.0882 -0.0001 0.0236 14.6333 -17.8303 3.1970 3.0882 -0.0001 0.0236 -5.0089 -298.7439 -0.0420 -6.9100 -50.2683 -0.0205 -0.2562 -42.1096 0.1022 -0.0002 -2319.7973 -3048.3860 -132.7943 -4.2522 0.0049 24.0512 0.5741 0.0068 -0.0158 -712.3230 -464.2290 -379.0971 0.0367 -0.0013 0.2085 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:-3.0488,-.6742,0;3.0744,-.635,-.0001;.0902,-1.6775,-.0001;-.0206,5.0628,-.0005;.0169,-.3347,0;-.0039,2.4788,.0001;-1.1908,.3862,0;1.2186,.3971,0;-1.2116,1.7718,.0001;1.2124,1.7821,.0001;-.0128,3.9072,.0003;-2.1501,2.3088,.0001;2.1441,2.3312,.0001;-.7974,-2.0647,-.0001; 0.000000 6.123407 0.000000 3.295514 3.161064 0.000000 6.487226 6.484146 6.741247 0.000000 3.084456 3.072269 1.344766 5.397703 0.000000 4.383226 4.378557 4.157329 2.584128 2.813576 0.000000 2.139300 4.385815 2.428982 4.820850 1.406523 2.405747 0.000000 4.399863 2.123537 2.361630 4.827454 1.407040 2.414075 2.409460 0.000000 3.059123 4.915593 3.686805 3.499943 2.438594 1.399414 1.385767 2.792088 0.000000 4.918507 3.051122 3.637038 3.504789 2.431104 1.401735 2.779242 1.384971 2.424080 0.000000 5.496104 5.492065 5.585688 1.155625 4.242078 1.428503 3.712893 3.719835 2.448943 2.453041 0.000000 3.115448 5.996796 4.572704 3.481330 3.418190 2.152883 2.148626 3.873311 1.081232 3.403515 2.668906 0.000000 5.999906 3.108662 4.504213 3.485330 3.410601 2.153074 3.860666 2.144092 3.402026 1.081440 2.671334 4.294233 0.000000 2.646184 4.127389 0.968422 7.169720 1.912005 4.612204 2.482234 3.181952 3.858766 4.340165 6.023233 4.577874 5.289245 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:-3.0629,-.7552,0;3.0605,-.7654,0;.068,-1.7838,-.0001;.0116,4.9572,-.0004;.0055,-.4405,0;.0074,2.3731,.0001;-1.1964,.2902,0;1.2131,.2817,0;-1.206,1.6759,.0001;1.2181,1.6667,.0001;.01,3.8016,.0003;-2.1401,2.2205,.0001;2.1541,2.2082,.0001;-.8228,-2.1638,-.0001; 0.5838953 0.2054991 0.1520025 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 -5.90005444e-01 -1.64326513e+00 1.79195389e-03 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 -0.008359592 -0.005874091 -0.000002476 0.009987062 -0.004390954 -0.000003030 0.002066729 -0.016115433 -0.000017252 -0.000037823 0.009380915 0.000026651 -0.000682762 0.009874434 0.000014349 0.000459459 0.005435347 -0.000036154 0.000684345 0.001932528 0.000034888 -0.000525131 0.001575746 0.000033135 -0.005337580 0.001815401 -0.000021203 0.005006961 0.002607913 -0.000022545 -0.000008318 -0.006693325 -0.000013280 -0.000517579 0.000016889 0.000004297 0.000563358 0.000076932 0.000005883 -0.003299128 0.000357698 -0.000003265 0.016115433 0.004445823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -421.387108896446 -421.387153940489 -0.000045044043 -421.387151472772 0.000002467718 -421.387155370740 -0.000003897968 -421.387155377768 -0.000000007028 -421.387155394857 -0.000000017089 -421.387155397078 -0.000000002222 -421.387155397674 -0.000000000596 -421.387155397690 -0.000000000016 -421.387155397710 -0.000000000019 -421.387155397690 0.000000000020 -421.387155398 11 4.032943660768e+02 -1.921525778866e+03 6.216835476213e+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) PT1326.400S 2023-04-19T23:29:58.000 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 0.254028 0.285623 -0.138193 -0.184977 -2.234938 2.300895 1.556626 1.560144 -1.373483 -1.301420 -1.245571 0.158129 0.159654 0.203482 -0.00000 -19.19902 -14.32731 -10.29835 -10.26512 -10.25747 -10.24540 -10.23305 -10.22977 -10.22467 -1.11833 -0.93222 -0.91006 -0.82097 -0.81379 -0.72798 -0.71055 -0.68655 -0.64051 -0.59876 -0.56443 -0.53961 -0.47724 -0.47060 -0.45781 -0.43012 -0.41874 -0.41512 -0.37899 -0.37688 -0.36171 -0.35173 -0.34493 -0.31172 -0.30354 -0.28303 -0.27215 -0.26128 -0.08409 -0.07131 -0.06213 -0.04607 -0.01237 0.00818 0.01403 0.02722 0.04088 0.04112 0.04763 0.05281 0.05495 0.07081 0.08099 0.08630 0.09168 0.10149 0.10453 0.11004 0.11680 0.12670 0.12926 0.13678 0.15116 0.15127 0.15640 0.16853 0.16947 0.17122 0.18030 0.19255 0.19567 0.19799 0.21500 0.22023 0.22730 0.23122 0.24140 0.25069 0.25229 0.26543 0.26859 0.27313 0.27437 0.27967 0.28988 0.30241 0.31048 0.32656 0.34527 0.35028 0.40383 0.42303 0.43913 0.45142 0.45522 0.46302 0.49230 0.51313 0.51916 0.53716 0.54419 0.56105 0.57137 0.57617 0.57958 0.58667 0.60799 0.61445 0.62876 0.64687 0.65242 0.66548 0.66820 0.70260 0.73053 0.73946 0.75808 0.76296 0.80876 0.81984 0.87909 0.88629 0.89286 0.89449 0.90374 0.92003 0.93663 0.94391 0.97253 0.99051 0.99544 1.00609 1.03638 1.04463 1.05327 1.06730 1.12361 1.13542 1.14787 1.16696 1.20660 1.27476 1.29079 1.30787 1.37322 1.37626 1.40181 1.45637 1.47835 1.50497 1.55444 1.57033 1.57985 1.61055 1.65699 1.69153 1.69929 1.71081 1.74461 1.78075 1.78919 1.80629 1.85269 1.86804 1.87238 1.91330 1.93084 2.01050 2.03125 2.04944 2.07314 2.08341 2.10532 2.11634 2.24329 2.28591 2.29851 2.30141 2.46365 2.49699 2.55994 2.56302 2.60134 2.60288 2.61320 2.68327 2.69057 2.71037 2.74602 2.77552 2.83226 2.84414 2.90847 2.94520 2.95718 2.96612 3.01725 3.02964 3.04725 3.06865 3.10644 3.11591 3.15279 3.18991 3.28742 3.35921 3.39452 3.54519 3.57148 3.61071 3.84674 3.86765 3.97700 4.02137 4.03411 4.06313 4.13793 4.59922 4.77164 4.96491 5.38134 5.71172 12.20952 12.30135 23.43162 23.81129 23.84665 23.93947 24.02948 24.09716 24.44548 35.88299 49.89538 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 0.237263 0.271212 -0.141617 -0.179943 -2.310457 2.298713 1.650248 1.634391 -1.374792 -1.343806 -1.255959 0.159198 0.161340 0.194208 -0.00000 -6.01359637e-01 -1.56577335e+00 3.70461903e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5285 -3.9798 0.0009 4.2632 -81.9318 -115.4413 -94.1863 2.9045 -0.0000 0.0046 15.2547 -18.2548 3.0002 2.9045 -0.0000 0.0046 -4.8822 -299.5829 -0.0022 -8.3582 -51.7135 -0.0010 -0.3837 -42.5805 0.0219 -0.0000 -2360.6467 -3090.5183 -133.2625 -6.6859 0.0075 14.4481 0.1191 0.0112 0.0061 -722.6778 -474.0199 -384.0311 0.0048 0.0038 -0.6355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -421.3871554 7.785E-9 5.213E-5 11.3050079,-13.5355498,2.2305419,2.3602486,-0.0000507,0.0034313 C01 [X(C7H3I2N1O1)] -0.588702 -1.5705762 0.0003705 -0.000035414 0.000018736 -0.000000373 0.000015431 0.000002786 -0.000000293 0.000002887 -0.000003001 0.000000859 -0.000007450 -0.000094533 0.000031431 0.000075221 0.000083340 -0.000000005 0.000082433 -0.000020181 0.000025989 -0.000073146 -0.000037198 -0.000003071 -0.000012223 -0.000188130 -0.000002926 -0.000037330 -0.000025183 0.000004731 -0.000069792 0.000113152 0.000003985 0.000004266 0.000113680 -0.000061186 0.000008942 0.000020316 0.000000555 0.000000535 -0.000005861 0.000000639 0.000045640 0.000022079 -0.000000335 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0488,-.6742,0;3.0744,-.635,-.0001;.0902,-1.6775,-.0001;-.0206,5.0628,-.0005;.0169,-.3347,0;-.0039,2.4788,.0001;-1.1908,.3862,0;1.2186,.3971,0;-1.2117,1.7718,.0001;1.2124,1.7821,.0001;-.0128,3.9072,.0003;-2.1501,2.3088,.0001;2.1441,2.3312,.0001;-.7974,-2.0647,-.0001; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization ioxynil CONF1 gas 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:-3.0488,-.6742,0;3.0744,-.635,-.0001;.0902,-1.6775,-.0001;-.0206,5.0628,-.0005;.0169,-.3347,0;-.0039,2.4788,.0001;-1.1908,.3862,0;1.2186,.3971,0;-1.2116,1.7718,.0001;1.2124,1.7821,.0001;-.0128,3.9072,.0003;-2.1501,2.3088,.0001;2.1441,2.3312,.0001;-.7974,-2.0647,-.0001; Optimization ioxynil CONF1 gas 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/gas/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 2.1393 2.1235 1.3448 0.9684 1.1556 1.4065 1.407 1.3994 1.4017 1.4285 1.3858 1.385 1.0812 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 13 110.4384 123.9614 118.2151 117.8235 119.854 119.9881 120.1579 119.4516 118.8539 121.6944 119.5776 119.3359 121.0866 119.4836 119.8775 120.6389 120.0578 119.6832 120.2589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 -1 -2 179.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9492 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 -0.0023 179.9978 0.0006 -179.9993 -179.9995 0.0006 -0.0004 179.9995 179.9997 -0.0004 0.0015 179.9999 -179.9968 0.0016 -0.0013 179.9999 179.997 -0.0018 179.9989 0.0005 -0.0012 -179.9996 -179.9993 -0.0005 0.0008 179.9996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00779 0.01434 0.01591 0.01754 0.02028 0.02222 0.02459 0.02592 0.02822 0.03164 0.06223 0.07732 0.11456 0.11836 0.12270 0.12451 0.16131 0.17417 0.18399 0.18736 0.20058 0.20603 0.21238 0.22561 0.34511 0.35792 0.36290 0.36596 0.39556 0.42809 0.45359 0.47096 0.48180 0.50196 0.51661 1.22209 Angle between quadratic step and forces= 40.79 degrees. 1 2 0.00028049 0.00000011 0.00000009 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 4.04269 4.01290 2.54124 1.83005 2.18382 2.65794 2.65892 2.64451 2.64890 2.69948 2.61872 2.61722 2.04323 2.04363 1.92751 2.16353 2.06324 2.05641 2.09185 2.09419 2.09715 2.08482 2.07439 2.12397 2.08702 2.08280 2.11336 2.08538 2.09226 2.10555 2.09540 2.08887 2.09891 3.14108 3.14071 -0.00004 3.14156 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00003 3.14159 -3.14154 0.00003 -0.00002 3.14159 3.14154 -0.00003 3.14157 0.00001 -0.00002 -3.14158 -3.14158 -0.00001 0.00001 3.14159 0.00002 0.00001 -0.00002 -0.00005 -0.00009 0.00009 -0.00007 0.00004 -0.00005 0.00002 0.00002 0.00009 0.00000 -0.00000 -0.00000 0.00004 -0.00009 0.00005 0.00001 -0.00002 0.00001 0.00009 -0.00004 -0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00012 -0.00008 0.00022 -0.00023 0.00016 -0.00023 0.00007 -0.00001 0.00028 0.00001 -0.00000 0.00003 -0.00003 -0.00027 0.00029 0.00006 -0.00018 0.00013 0.00040 -0.00014 -0.00026 0.00026 -0.00007 -0.00018 0.00005 -0.00024 0.00019 0.00004 0.00007 -0.00010 -0.00029 0.00089 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00000 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00012 -0.00008 0.00022 -0.00023 0.00016 -0.00023 0.00007 -0.00001 0.00028 0.00001 -0.00000 0.00003 -0.00003 -0.00027 0.00029 0.00006 -0.00018 0.00013 0.00040 -0.00014 -0.00026 0.00026 -0.00007 -0.00018 0.00005 -0.00024 0.00019 0.00004 0.00007 -0.00010 -0.00029 0.00089 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00000 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 4.04268 4.01289 2.54129 1.82994 2.18374 2.65816 2.65869 2.64467 2.64867 2.69954 2.61871 2.61750 2.04324 2.04362 1.92755 2.16351 2.06298 2.05670 2.09190 2.09400 2.09728 2.08522 2.07425 2.12371 2.08728 2.08273 2.11318 2.08543 2.09202 2.10574 2.09544 2.08893 2.09881 3.14080 3.14159 0.00000 -3.14159 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 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000034 0.000912 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.350821e-07 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 2.1393 2.1235 1.3448 0.9684 1.1556 1.4065 1.407 1.3994 1.4017 1.4285 1.3858 1.385 1.0812 1.0814 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 110.4384 123.9614 118.2151 117.8235 119.854 119.9881 120.1579 119.4516 118.8539 121.6944 119.5776 119.3359 121.0866 119.4836 119.8775 120.6389 120.0578 119.6832 120.2589 -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 = 0.0001|-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 A20 4 11 6 12 -1 179.9707 -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 -0.0023 -180.0022 0.0006 -179.9993 -179.9995 0.0006 -0.0004 179.9995 179.9997 -0.0004 0.0015 179.9999 180.0032 0.0016 -0.0013 -180.0001 -180.003 -0.0018 179.9989 0.0005 -0.0012 -179.9996 180.0007 -0.0005 0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0144400659 0.000000 6.123407 0.000000 3.295514 3.161064 0.000000 6.487226 6.484146 6.741247 0.000000 3.084456 3.072269 1.344766 5.397703 0.000000 4.383226 4.378557 4.157329 2.584128 2.813576 0.000000 2.139300 4.385815 2.428982 4.820850 1.406523 2.405747 0.000000 4.399863 2.123537 2.361630 4.827454 1.407040 2.414075 2.409460 0.000000 3.059123 4.915593 3.686805 3.499943 2.438594 1.399414 1.385767 2.792088 0.000000 4.918507 3.051122 3.637038 3.504789 2.431104 1.401735 2.779242 1.384971 2.424080 0.000000 5.496104 5.492065 5.585688 1.155625 4.242078 1.428503 3.712893 3.719835 2.448943 2.453041 0.000000 3.115448 5.996796 4.572704 3.481330 3.418190 2.152883 2.148626 3.873311 1.081232 3.403515 2.668906 0.000000 5.999906 3.108662 4.504213 3.485330 3.410601 2.153074 3.860666 2.144092 3.402026 1.081440 2.671334 4.294233 0.000000 2.646184 4.127389 0.968422 7.169720 1.912005 4.612204 2.482234 3.181952 3.858766 4.340165 6.023233 4.577874 5.289245 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:-3.0629,-.7552,0;3.0605,-.7654,0;.068,-1.7838,-.0001;.0116,4.9572,-.0004;.0055,-.4405,0;.0074,2.3731,.0001;-1.1964,.2902,0;1.2131,.2817,0;-1.206,1.6759,.0001;1.2181,1.6667,.0001;.01,3.8016,.0003;-2.1401,2.2205,.0001;2.1541,2.2082,.0001;-.8228,-2.1638,-.0001; 0.5838953 0.2054991 0.1520025 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 -421.387155397677 -421.387155398 1 4.032943664319e+02 -1.921525779391e+03 6.216835477913e+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 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= 2.55D+02 7.59D+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= 6.85D+01 1.54D+00. 42 vectors produced by pass 2 Test12= 1.60D-14 2.22D-09 XBig12= 2.40D+00 2.30D-01. 42 vectors produced by pass 3 Test12= 1.60D-14 2.22D-09 XBig12= 1.63D-02 1.97D-02. 42 vectors produced by pass 4 Test12= 1.60D-14 2.22D-09 XBig12= 6.35D-05 1.24D-03. 42 vectors produced by pass 5 Test12= 1.60D-14 2.22D-09 XBig12= 1.22D-07 6.01D-05. 23 vectors produced by pass 6 Test12= 1.60D-14 2.22D-09 XBig12= 2.37D-10 2.63D-06. 3 vectors produced by pass 7 Test12= 1.60D-14 2.22D-09 XBig12= 4.55D-13 1.19D-07. 1 vectors produced by pass 8 Test12= 1.60D-14 2.22D-09 XBig12= 7.20D-16 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 279 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.063 -0.360 183.053 -0.001 -0.005 76.841 270.332 -2.956 290.496 -0.002 -0.016 108.369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1366.100S 2023-04-19T23:32:50.000 -19.19902 -14.32731 -10.29835 -10.26512 -10.25747 -10.24540 -10.23305 -10.22977 -10.22467 -1.11833 -0.93222 -0.91006 -0.82097 -0.81379 -0.72798 -0.71055 -0.68655 -0.64051 -0.59876 -0.56443 -0.53961 -0.47724 -0.47060 -0.45781 -0.43012 -0.41874 -0.41512 -0.37899 -0.37688 -0.36171 -0.35173 -0.34493 -0.31172 -0.30354 -0.28303 -0.27215 -0.26128 -0.08409 -0.07131 -0.06213 -0.04607 -0.01237 0.00818 0.01403 0.02722 0.04088 0.04112 0.04763 0.05281 0.05495 0.07081 0.08099 0.08630 0.09168 0.10149 0.10453 0.11004 0.11680 0.12670 0.12926 0.13678 0.15116 0.15127 0.15640 0.16853 0.16947 0.17122 0.18030 0.19255 0.19567 0.19799 0.21500 0.22023 0.22730 0.23122 0.24140 0.25069 0.25229 0.26543 0.26859 0.27313 0.27437 0.27967 0.28988 0.30241 0.31048 0.32656 0.34527 0.35028 0.40383 0.42303 0.43913 0.45142 0.45522 0.46302 0.49230 0.51313 0.51916 0.53716 0.54419 0.56105 0.57137 0.57617 0.57958 0.58667 0.60799 0.61445 0.62876 0.64687 0.65242 0.66548 0.66820 0.70260 0.73053 0.73946 0.75808 0.76296 0.80876 0.81984 0.87909 0.88629 0.89286 0.89449 0.90374 0.92003 0.93663 0.94391 0.97253 0.99051 0.99544 1.00609 1.03638 1.04463 1.05327 1.06730 1.12361 1.13542 1.14787 1.16696 1.20660 1.27476 1.29079 1.30787 1.37322 1.37626 1.40181 1.45637 1.47835 1.50497 1.55444 1.57033 1.57985 1.61055 1.65699 1.69153 1.69929 1.71081 1.74461 1.78075 1.78919 1.80629 1.85269 1.86804 1.87238 1.91330 1.93084 2.01050 2.03125 2.04944 2.07314 2.08341 2.10532 2.11634 2.24329 2.28591 2.29851 2.30141 2.46365 2.49699 2.55994 2.56302 2.60134 2.60288 2.61320 2.68327 2.69057 2.71037 2.74602 2.77552 2.83226 2.84414 2.90847 2.94520 2.95718 2.96612 3.01725 3.02964 3.04725 3.06865 3.10644 3.11591 3.15279 3.18991 3.28742 3.35921 3.39452 3.54519 3.57148 3.61071 3.84674 3.86765 3.97700 4.02137 4.03411 4.06313 4.13793 4.59922 4.77164 4.96491 5.38134 5.71172 12.20952 12.30135 23.43162 23.81129 23.84665 23.93947 24.02948 24.09716 24.44548 35.88299 49.89538 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 0.237264 0.271212 -0.141617 -0.179943 -2.310457 2.298713 1.650248 1.634391 -1.374793 -1.343806 -1.255959 0.159198 0.161340 0.194208 -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 0.237264 0.271212 0.052591 -0.179943 -2.310457 2.298713 1.650248 1.634391 -1.215595 -1.182465 -1.255959 0.00000 -6.01359292e-01 -1.56577286e+00 3.70511470e-04 1.87062663e+02 -3.59594115e-01 1.83053017e+02 -9.43590883e-04 -4.82302189e-03 7.68414667e+01 -2.3845 -1.7366 -0.0006 -0.0005 -0.0002 1.1635 69.7572 100.0981 104.3212 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 69.7570 100.0981 104.3212 105.9540 173.3388 202.4521 245.4447 274.9225 287.1456 406.0170 418.5063 473.3500 483.3668 494.2309 611.5031 618.3588 706.4676 710.8820 752.0766 883.9891 901.0471 914.8206 1069.5483 1168.8457 1220.5791 1278.5761 1311.7448 1348.3785 1416.8867 1482.9123 1565.6733 1613.4939 2333.3600 3209.5593 3211.0162 3720.0323 11.2567 32.5857 16.7652 8.9980 4.5064 19.4997 8.0475 9.5953 9.2570 1.1004 10.8239 5.3463 6.4932 6.3766 6.4592 4.3501 8.0488 9.6797 8.5937 8.3383 1.4029 1.3735 3.7935 1.7919 2.5453 1.9836 3.9228 2.0069 3.2102 4.3920 5.8627 5.9116 12.6752 1.0928 1.0929 1.0656 0.0323 0.1924 0.1075 0.0595 0.0798 0.4709 0.2856 0.4273 0.4497 0.1069 1.1170 0.7058 0.8938 0.9177 1.4231 0.9800 2.3668 2.8821 2.8639 3.8391 0.6711 0.6772 2.5568 1.4424 2.2342 1.9105 3.9770 2.1498 3.7971 5.6904 8.4674 9.0676 40.6602 6.6328 6.6394 8.6881 0.0062 0.0687 3.9594 2.3820 0.5691 0.0567 2.2204 3.5892 9.9096 76.6500 1.7582 0.1741 0.1896 7.0674 7.5521 2.3694 12.5543 48.1097 31.8101 1.2243 16.6756 7.5784 5.0338 131.0678 25.6302 29.6505 48.9907 52.4695 13.4532 155.1303 37.9815 10.7577 56.9106 1.4913 2.1310 137.0417 -0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.00 0.59 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-421.2939009 -421.3450925 11.3050093,-13.5355482,2.230539,2.360252,-0.0000507,0.0034314 C01 [X(C7H3I2N1O1)] -0.5887017 -1.5705757 0.0003705 -0.3105131 -0.1168959 0.0000029 -0.1073665 -0.0793468 -0.0000031 -0.0000079 0.000001 0.0680585 -0.2193016 0.1617894 0.0000055 0.1431703 -0.0093943 -0.0000026 0.0000151 0.0000033 0.0543427 -0.2999391 -0.0550419 -0.0000067 -0.1298223 -1.4864701 -0.0000331 -0.0000121 -0.0000712 -0.3057293 -0.2687047 0.0026381 0.0000035 -0.0010418 -0.5882321 -0.0003231 -0.000002 -0.000133 -0.3035553 -0.4092758 0.007687 0.0000111 0.0310736 1.1770112 0.0000353 0.000007 0.0000374 0.2059602 0.047502 0.0074918 -0.0000004 -0.0238672 -0.2219448 0.0000178 -0.0000057 -0.0000661 0.0818542 0.7799986 0.7211458 0.000007 0.3020373 -0.0503991 0.0000059 0.0000195 0.0000275 -0.1633975 0.7456455 -0.7076693 -0.0000258 -0.3239509 -0.0681693 0.0000129 -0.0000323 0.0000291 -0.1923857 -0.242866 -0.0656093 -0.0000068 0.1155369 0.0660804 0.0000071 0.0000069 -0.000107 -0.0502123 -0.2010782 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0.000000639 0.000045628 0.000022072 -0.000000335 367.8899399999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nI0I0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-3.0488,-.6742,0;3.0744,-.635,-.0001;.0902,-1.6775,-.0001;-.0206,5.0628,-.0005;.0169,-.3347,0;-.0039,2.4788,.0001;-1.1908,.3862,0;1.2186,.3971,0;-1.2117,1.7718,.0001;1.2124,1.7821,.0001;-.0128,3.9072,.0003;-2.1501,2.3088,.0001;2.1441,2.3312,.0001;-.7974,-2.0647,-.0001; Gaussian 16 19-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3I2NO)] RB3LYP Gen SP #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 geom=check guess=readoutput=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:-3.0488,-.6742,0;3.0744,-.635,-.0001;.0902,-1.6775,-.0001;-.0206,5.0628,-.0005;.0169,-.3347,0;-.0039,2.4788,.0001;-1.1908,.3862,0;1.2186,.3971,0;-1.2116,1.7718,.0001;1.2124,1.7821,.0001;-.0128,3.9072,.0003;-2.1501,2.3088,.0001;2.1441,2.3312,.0001;-.7974,-2.0647,-.0001; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/gas/CONF1 #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ioxynil CONF1 gas 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 -0.0144400659 0.000000 6.123407 0.000000 3.295514 3.161064 0.000000 6.487226 6.484146 6.741247 0.000000 3.084456 3.072269 1.344766 5.397703 0.000000 4.383226 4.378557 4.157329 2.584128 2.813576 0.000000 2.139300 4.385815 2.428982 4.820850 1.406523 2.405747 0.000000 4.399863 2.123537 2.361630 4.827454 1.407040 2.414075 2.409460 0.000000 3.059123 4.915593 3.686805 3.499943 2.438594 1.399414 1.385767 2.792088 0.000000 4.918507 3.051122 3.637038 3.504789 2.431104 1.401735 2.779242 1.384971 2.424080 0.000000 5.496104 5.492065 5.585688 1.155625 4.242078 1.428503 3.712893 3.719835 2.448943 2.453041 0.000000 3.115448 5.996796 4.572704 3.481330 3.418190 2.152883 2.148626 3.873311 1.081232 3.403515 2.668906 0.000000 5.999906 3.108662 4.504213 3.485330 3.410601 2.153074 3.860666 2.144092 3.402026 1.081440 2.671334 4.294233 0.000000 2.646184 4.127389 0.968422 7.169720 1.912005 4.612204 2.482234 3.181952 3.858766 4.340165 6.023233 4.577874 5.289245 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:-3.0629,-.7552,0;3.0605,-.7654,0;.068,-1.7838,-.0001;.0116,4.9572,-.0004;.0055,-.4405,0;.0074,2.3731,.0001;-1.1964,.2902,0;1.2131,.2817,0;-1.206,1.6759,.0001;1.2181,1.6667,.0001;.01,3.8016,.0003;-2.1401,2.2205,.0001;2.1541,2.2082,.0001;-.8228,-2.1638,-.0001; 0.5838953 0.2054991 0.1520025 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 -421.387155397679 -421.387155397685 -0.000000000005 -421.387155398 2 4.032943661816e+02 -1.921525777983e+03 6.216835466329e+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. PT35S 2023-04-19T23:32:54.000 -19.19902 -14.32731 -10.29835 -10.26512 -10.25747 -10.24540 -10.23305 -10.22977 -10.22467 -1.11833 -0.93222 -0.91006 -0.82097 -0.81379 -0.72798 -0.71055 -0.68655 -0.64051 -0.59876 -0.56443 -0.53961 -0.47724 -0.47060 -0.45781 -0.43012 -0.41874 -0.41512 -0.37899 -0.37688 -0.36171 -0.35173 -0.34493 -0.31172 -0.30354 -0.28303 -0.27215 -0.26128 -0.08409 -0.07131 -0.06213 -0.04607 -0.01237 0.00818 0.01403 0.02722 0.04088 0.04112 0.04763 0.05281 0.05495 0.07081 0.08099 0.08630 0.09168 0.10149 0.10453 0.11004 0.11680 0.12670 0.12926 0.13678 0.15116 0.15127 0.15640 0.16853 0.16947 0.17122 0.18030 0.19255 0.19567 0.19799 0.21500 0.22023 0.22730 0.23122 0.24140 0.25069 0.25229 0.26543 0.26859 0.27313 0.27437 0.27967 0.28988 0.30241 0.31048 0.32656 0.34527 0.35028 0.40383 0.42303 0.43913 0.45142 0.45522 0.46302 0.49230 0.51313 0.51916 0.53716 0.54419 0.56105 0.57137 0.57617 0.57958 0.58667 0.60799 0.61445 0.62876 0.64687 0.65242 0.66548 0.66820 0.70260 0.73053 0.73946 0.75808 0.76296 0.80876 0.81984 0.87909 0.88629 0.89286 0.89449 0.90374 0.92003 0.93663 0.94391 0.97253 0.99051 0.99544 1.00609 1.03638 1.04463 1.05327 1.06730 1.12361 1.13542 1.14787 1.16696 1.20660 1.27476 1.29079 1.30787 1.37322 1.37626 1.40181 1.45637 1.47835 1.50497 1.55444 1.57033 1.57985 1.61055 1.65699 1.69153 1.69929 1.71081 1.74461 1.78075 1.78919 1.80629 1.85269 1.86804 1.87238 1.91330 1.93084 2.01050 2.03125 2.04944 2.07314 2.08341 2.10532 2.11634 2.24329 2.28591 2.29851 2.30141 2.46365 2.49699 2.55994 2.56302 2.60134 2.60288 2.61320 2.68327 2.69057 2.71037 2.74602 2.77552 2.83226 2.84414 2.90847 2.94520 2.95718 2.96612 3.01725 3.02964 3.04725 3.06865 3.10644 3.11591 3.15279 3.18991 3.28742 3.35921 3.39452 3.54519 3.57148 3.61071 3.84674 3.86765 3.97700 4.02137 4.03411 4.06313 4.13793 4.59922 4.77164 4.96491 5.38134 5.71172 12.20952 12.30135 23.43162 23.81129 23.84665 23.93947 24.02948 24.09716 24.44548 35.88299 49.89538 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 0.237264 0.271212 -0.141617 -0.179943 -2.310457 2.298713 1.650248 1.634391 -1.374792 -1.343806 -1.255959 0.159198 0.161340 0.194208 -0.00000 -1.5285 -3.9798 0.0009 4.2632 -81.9318 -115.4413 -94.1863 2.9045 -0.0000 0.0046 15.2547 -18.2548 3.0002 2.9045 -0.0000 0.0046 -4.8822 -299.5829 -0.0022 -8.3582 -51.7135 -0.0010 -0.3837 -42.5805 0.0219 -0.0000 -2360.6466 -3090.5183 -133.2625 -6.6858 0.0075 14.4481 0.1191 0.0112 0.0061 -722.6778 -474.0199 -384.0311 0.0048 0.0038 -0.6355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-04-19T00:00:00.000 0 Wavefunction ioxynil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-421.3871554 RMSD=8.699e-09 Dipole=-0.5887019,-1.570576,0.0003705 Quadrupole=11.3050085,-13.5355494,2.2305409,2.3602497,-0.0000507,0.0034313 PG=C01 [X(C7H3I2N1O1)] 0 -3.0488431032 -0.6742159891 0.0000019727 0 3.0744384258 -0.6349696651 -0.0000526509 0 0.0902380556 -1.677500819 -0.0000952282 0 -0.0205845158 5.0628349856 -0.0004655871 0 0.0168747944 -0.3347379324 -0.0000227906 0 -0.0039443856 2.4787609451 0.0001225368 0 -1.1908432655 0.386181084 0.000024559 0 1.2185916392 0.3971351969 0.0000053075 0 -1.2116503697 1.7717917463 0.0000838953 0 1.2124080053 1.7820920494 0.0000687647 0 -0.012816719 3.9072359328 0.0002532253 0 -2.1501072488 2.3087846825 0.0001269058 0 2.1440672838 2.3312044383 0.0000965869 0 -0.7974192211 -2.0646763524 -0.0000737083 Gaussian 16 19-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 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:-3.0488,-.6742,0;3.0744,-.635,-.0001;.0902,-1.6775,-.0001;-.0206,5.0628,-.0005;.0169,-.3347,0;-.0039,2.4788,.0001;-1.1908,.3862,0;1.2186,.3971,0;-1.2116,1.7718,.0001;1.2124,1.7821,.0001;-.0128,3.9072,.0003;-2.1501,2.3088,.0001;2.1441,2.3312,.0001;-.7974,-2.0647,-.0001; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/gas/CONF1 #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 gas 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 -0.0144400659 0.000000 6.123407 0.000000 3.295514 3.161064 0.000000 6.487226 6.484146 6.741247 0.000000 3.084456 3.072269 1.344766 5.397703 0.000000 4.383226 4.378557 4.157329 2.584128 2.813576 0.000000 2.139300 4.385815 2.428982 4.820850 1.406523 2.405747 0.000000 4.399863 2.123537 2.361630 4.827454 1.407040 2.414075 2.409460 0.000000 3.059123 4.915593 3.686805 3.499943 2.438594 1.399414 1.385767 2.792088 0.000000 4.918507 3.051122 3.637038 3.504789 2.431104 1.401735 2.779242 1.384971 2.424080 0.000000 5.496104 5.492065 5.585688 1.155625 4.242078 1.428503 3.712893 3.719835 2.448943 2.453041 0.000000 3.115448 5.996796 4.572704 3.481330 3.418190 2.152883 2.148626 3.873311 1.081232 3.403515 2.668906 0.000000 5.999906 3.108662 4.504213 3.485330 3.410601 2.153074 3.860666 2.144092 3.402026 1.081440 2.671334 4.294233 0.000000 2.646184 4.127389 0.968422 7.169720 1.912005 4.612204 2.482234 3.181952 3.858766 4.340165 6.023233 4.577874 5.289245 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:-3.0629,-.7552,0;3.0605,-.7654,0;.068,-1.7838,-.0001;.0116,4.9572,-.0004;.0055,-.4405,0;.0074,2.3731,.0001;-1.1964,.2902,0;1.2131,.2817,0;-1.206,1.6759,.0001;1.2181,1.6667,.0001;.01,3.8016,.0003;-2.1401,2.2205,.0001;2.1541,2.2082,.0001;-.8228,-2.1638,-.0001; 0.5838953 0.2054991 0.1520025 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 -421.387155397680 -421.387155397673 0.000000000007 -421.387155398 2 4.032943661816e+02 -1.921525777983e+03 6.216835466329e+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 3.9423 314.50 0.0003 0.000 36 38 0.14641 37 38 0.68692 -421.242277878 2 Singlet-A 4.1859 296.19 0.0001 0.000 36 38 0.67964 37 38 -0.13801 3 Singlet-A 4.4816 276.65 0.0049 0.000 36 39 0.41895 36 40 0.14997 37 39 -0.31776 37 40 0.43954 4 Singlet-A 4.6581 266.17 0.0004 0.000 35 38 0.67904 35 41 -0.17781 5 Singlet-A 4.8362 256.37 0.0819 0.000 34 39 0.11820 36 39 0.15252 36 40 -0.16510 37 39 0.56841 37 40 0.32096 6 Singlet-A 4.8862 253.74 0.0004 0.000 34 38 -0.24706 36 41 -0.10883 37 41 0.64512 7 Singlet-A 5.0216 246.90 0.0001 0.000 35 39 0.70143 8 Singlet-A 5.0822 243.96 0.0007 0.000 34 38 0.53558 36 41 0.36561 37 41 0.25355 9 Singlet-A 5.1766 239.51 0.0002 0.000 35 40 0.70362 10 Singlet-A 5.1893 238.92 0.2235 0.000 34 39 0.18136 34 40 -0.16048 36 39 0.38623 36 40 0.32687 37 39 0.16472 37 40 -0.37411 PT1184.400S 2023-04-19T23:35:24.000 -19.19902 -14.32731 -10.29835 -10.26512 -10.25747 -10.24540 -10.23305 -10.22977 -10.22467 -1.11833 -0.93222 -0.91006 -0.82097 -0.81379 -0.72798 -0.71055 -0.68655 -0.64051 -0.59876 -0.56443 -0.53961 -0.47724 -0.47060 -0.45781 -0.43012 -0.41874 -0.41512 -0.37899 -0.37688 -0.36171 -0.35173 -0.34493 -0.31172 -0.30354 -0.28303 -0.27215 -0.26128 -0.08409 -0.07131 -0.06213 -0.04607 -0.01237 0.00818 0.01403 0.02722 0.04088 0.04112 0.04763 0.05281 0.05495 0.07081 0.08099 0.08630 0.09168 0.10149 0.10453 0.11004 0.11680 0.12670 0.12926 0.13678 0.15116 0.15127 0.15640 0.16853 0.16947 0.17122 0.18030 0.19255 0.19567 0.19799 0.21500 0.22023 0.22730 0.23122 0.24140 0.25069 0.25229 0.26543 0.26859 0.27313 0.27437 0.27967 0.28988 0.30241 0.31048 0.32656 0.34527 0.35028 0.40383 0.42303 0.43913 0.45142 0.45522 0.46302 0.49230 0.51313 0.51916 0.53716 0.54419 0.56105 0.57137 0.57617 0.57958 0.58667 0.60799 0.61445 0.62876 0.64687 0.65242 0.66548 0.66820 0.70260 0.73053 0.73946 0.75808 0.76296 0.80876 0.81984 0.87909 0.88629 0.89286 0.89449 0.90374 0.92003 0.93663 0.94391 0.97253 0.99051 0.99544 1.00609 1.03638 1.04463 1.05327 1.06730 1.12361 1.13542 1.14787 1.16696 1.20660 1.27476 1.29079 1.30787 1.37322 1.37626 1.40181 1.45637 1.47835 1.50497 1.55444 1.57033 1.57985 1.61055 1.65699 1.69153 1.69929 1.71081 1.74461 1.78075 1.78919 1.80629 1.85269 1.86804 1.87238 1.91330 1.93084 2.01050 2.03125 2.04944 2.07314 2.08341 2.10532 2.11634 2.24329 2.28591 2.29851 2.30141 2.46365 2.49699 2.55994 2.56302 2.60134 2.60288 2.61320 2.68327 2.69057 2.71037 2.74602 2.77552 2.83226 2.84414 2.90847 2.94520 2.95718 2.96612 3.01725 3.02964 3.04725 3.06865 3.10644 3.11591 3.15279 3.18991 3.28742 3.35921 3.39452 3.54519 3.57148 3.61071 3.84674 3.86765 3.97700 4.02137 4.03411 4.06313 4.13793 4.59922 4.77164 4.96491 5.38134 5.71172 12.20952 12.30135 23.43162 23.81129 23.84665 23.93947 24.02948 24.09716 24.44548 35.88299 49.89538 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 0.237264 0.271212 -0.141617 -0.179943 -2.310457 2.298713 1.650248 1.634391 -1.374792 -1.343806 -1.255959 0.159198 0.161340 0.194208 -0.00000 -1.5285 -3.9798 0.0009 4.2632 -81.9318 -115.4413 -94.1863 2.9045 -0.0000 0.0046 15.2547 -18.2548 3.0002 2.9045 -0.0000 0.0046 -4.8822 -299.5829 -0.0022 -8.3582 -51.7135 -0.0010 -0.3837 -42.5805 0.0219 -0.0000 -2360.6466 -3090.5183 -133.2625 -6.6858 0.0075 14.4481 0.1191 0.0112 0.0061 -722.6778 -474.0199 -384.0311 0.0048 0.0038 -0.6355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-04-19T00:00:00.000 0 Electronic spectrum ioxynil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-421.3871554 RMSD=8.703e-09 PG=C01 [X(C7H3I2N1O1)] 0 -3.0488431032 -0.6742159891 0.0000019727 0 3.0744384258 -0.6349696651 -0.0000526509 0 0.0902380556 -1.677500819 -0.0000952282 0 -0.0205845158 5.0628349856 -0.0004655871 0 0.0168747944 -0.3347379324 -0.0000227906 0 -0.0039443856 2.4787609451 0.0001225368 0 -1.1908432655 0.386181084 0.000024559 0 1.2185916392 0.3971351969 0.0000053075 0 -1.2116503697 1.7717917463 0.0000838953 0 1.2124080053 1.7820920494 0.0000687647 0 -0.012816719 3.9072359328 0.0002532253 0 -2.1501072488 2.3087846825 0.0001269058 0 2.1440672838 2.3312044383 0.0000965869 0 -0.7974192211 -2.0646763524 -0.0000737083 Gaussian 16 19-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3I2NO)] RB3LYP Gen SP #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 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:-3.0488,-.6742,0;3.0744,-.635,-.0001;.0902,-1.6775,-.0001;-.0206,5.0628,-.0005;.0169,-.3347,0;-.0039,2.4788,.0001;-1.1908,.3862,0;1.2186,.3971,0;-1.2116,1.7718,.0001;1.2124,1.7821,.0001;-.0128,3.9072,.0003;-2.1501,2.3088,.0001;2.1441,2.3312,.0001;-.7974,-2.0647,-.0001; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/ioxynil/gaussian/gas/CONF1 #P B3LYP/Gen Pseudo=read EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ioxynil CONF1 gas 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 -0.0144400659 0.000000 6.123407 0.000000 3.295514 3.161064 0.000000 6.487226 6.484146 6.741247 0.000000 3.084456 3.072269 1.344766 5.397703 0.000000 4.383226 4.378557 4.157329 2.584128 2.813576 0.000000 2.139300 4.385815 2.428982 4.820850 1.406523 2.405747 0.000000 4.399863 2.123537 2.361630 4.827454 1.407040 2.414075 2.409460 0.000000 3.059123 4.915593 3.686805 3.499943 2.438594 1.399414 1.385767 2.792088 0.000000 4.918507 3.051122 3.637038 3.504789 2.431104 1.401735 2.779242 1.384971 2.424080 0.000000 5.496104 5.492065 5.585688 1.155625 4.242078 1.428503 3.712893 3.719835 2.448943 2.453041 0.000000 3.115448 5.996796 4.572704 3.481330 3.418190 2.152883 2.148626 3.873311 1.081232 3.403515 2.668906 0.000000 5.999906 3.108662 4.504213 3.485330 3.410601 2.153074 3.860666 2.144092 3.402026 1.081440 2.671334 4.294233 0.000000 2.646184 4.127389 0.968422 7.169720 1.912005 4.612204 2.482234 3.181952 3.858766 4.340165 6.023233 4.577874 5.289245 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:-3.0629,-.7552,0;3.0605,-.7654,0;.068,-1.7838,-.0001;.0116,4.9572,-.0004;.0055,-.4405,0;.0074,2.3731,.0001;-1.1964,.2902,0;1.2131,.2817,0;-1.206,1.6759,.0001;1.2181,1.6667,.0001;.01,3.8016,.0003;-2.1401,2.2205,.0001;2.1541,2.2082,.0001;-.8228,-2.1638,-.0001; 0.5838953 0.2054991 0.1520025 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 -421.388348008492 -421.405271099990 -0.016923091498 -421.421697160756 -0.016426060766 -421.422361278161 -0.000664117405 -421.422470853803 -0.000109575643 -421.422472911086 -0.000002057282 -421.422474076649 -0.000001165563 -421.422474192884 -0.000000116235 -421.422474203707 -0.000000010822 -421.422474204903 -0.000000001196 -421.422474205004 -0.000000000101 -421.422474205044 -0.000000000040 -421.422474204996 0.000000000048 -421.422474204970 0.000000000026 -421.422474204993 -0.000000000023 -421.422474205 15 4.031163787803e+02 -1.921593098000e+03 6.218935352438e+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. PT986.900S 2023-04-19T23:37:27.000 -19.19776 -14.32436 -10.29550 -10.26322 -10.25588 -10.24339 -10.23057 -10.22751 -10.22253 -1.11383 -0.92827 -0.90639 -0.81751 -0.81060 -0.72420 -0.70771 -0.68338 -0.63788 -0.59545 -0.56196 -0.53675 -0.47464 -0.46984 -0.45541 -0.42846 -0.41617 -0.41414 -0.37712 -0.37460 -0.36021 -0.34938 -0.34398 -0.30910 -0.30223 -0.28187 -0.27079 -0.26026 -0.08288 -0.07070 -0.06298 -0.04636 -0.01234 0.00790 0.01475 0.02694 0.04038 0.04050 0.04687 0.05063 0.05413 0.07003 0.07966 0.08566 0.09002 0.09821 0.10081 0.10846 0.11300 0.12024 0.12839 0.13449 0.14692 0.15041 0.15422 0.16261 0.16381 0.16682 0.17822 0.18119 0.18808 0.19316 0.20833 0.21032 0.21727 0.22694 0.23294 0.24210 0.24753 0.25165 0.25963 0.26153 0.26356 0.27370 0.27746 0.28151 0.28940 0.29536 0.29785 0.30201 0.31846 0.32401 0.33071 0.35695 0.36662 0.37438 0.38094 0.39281 0.40197 0.41111 0.42939 0.43302 0.45118 0.46026 0.47270 0.47481 0.47807 0.48258 0.48494 0.51111 0.51741 0.51848 0.52641 0.53511 0.54067 0.54986 0.57883 0.58369 0.58996 0.60166 0.60507 0.61718 0.63163 0.63491 0.64585 0.65632 0.66551 0.68129 0.68455 0.69335 0.70374 0.73420 0.74869 0.75977 0.77500 0.77613 0.78802 0.79610 0.81002 0.83844 0.84800 0.84970 0.85666 0.86441 0.88563 0.88827 0.92708 0.93211 0.94864 0.95358 0.97307 0.99892 1.02954 1.05306 1.05457 1.06973 1.07659 1.09426 1.11238 1.15621 1.15909 1.16983 1.18082 1.18327 1.20488 1.20884 1.21471 1.22927 1.24287 1.24754 1.25880 1.27843 1.29070 1.29618 1.32140 1.32754 1.35119 1.35624 1.37372 1.37848 1.39110 1.43063 1.43462 1.43596 1.46041 1.47403 1.48487 1.48976 1.49443 1.49524 1.50429 1.52099 1.56144 1.59383 1.61036 1.62426 1.67155 1.68972 1.70718 1.71335 1.74484 1.75621 1.76858 1.82073 1.82595 1.86261 1.92079 1.92457 1.95166 1.98022 1.98612 2.03931 2.05961 2.07640 2.09365 2.13957 2.20058 2.21016 2.29215 2.32841 2.34274 2.35817 2.40096 2.41129 2.44290 2.45784 2.49985 2.54233 2.59666 2.64481 2.65136 2.68198 2.70735 2.71881 2.73084 2.74899 2.75562 2.76985 2.77900 2.80403 2.81679 2.83054 2.84935 2.86296 2.86616 2.88833 2.94159 2.96821 2.96993 3.00701 3.04082 3.06446 3.06869 3.07218 3.08215 3.13392 3.15618 3.17554 3.19771 3.19944 3.20574 3.21499 3.24348 3.25128 3.29287 3.29771 3.29998 3.33055 3.36864 3.38120 3.40211 3.41653 3.41807 3.47584 3.50089 3.51990 3.55997 3.59233 3.60706 3.66086 3.67224 3.69232 3.70339 3.71577 3.80008 3.82452 3.85004 3.86929 3.88527 3.89344 3.98353 4.00780 4.03657 4.08311 4.10318 4.12806 4.20536 4.20973 4.24471 4.27718 4.28882 4.29140 4.30812 4.32940 4.36538 4.39285 4.41464 4.44133 4.46369 4.51696 4.59818 4.60102 4.61098 4.65463 4.68884 4.78901 4.84355 4.86894 4.98140 5.03429 5.13298 5.17693 5.22091 5.23158 5.35117 5.49426 5.53939 5.54072 5.62766 5.73333 5.77762 5.82614 5.90656 6.17650 6.34447 6.47407 6.52279 6.66578 7.00037 7.01018 7.01398 7.04061 7.04909 7.06982 7.10974 7.14560 7.15610 7.16459 7.20435 7.22755 7.29359 7.30826 7.33888 7.35253 7.43270 7.43452 7.45786 7.46088 7.55326 7.56035 7.67987 7.78140 7.79822 7.88532 7.94133 7.98538 8.01352 8.17511 8.26968 8.31388 8.35114 8.45292 8.57762 9.31892 10.19551 10.20959 10.87033 10.92620 11.17134 12.77176 13.02221 14.34672 14.45595 14.47663 14.83503 15.06707 24.01585 24.80988 25.02105 25.26019 25.31270 25.36865 25.72373 37.02747 50.17066 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 0.383200 0.419802 -0.531893 -1.040236 -1.406815 1.072067 1.141306 0.852117 -0.937142 -0.888807 0.470582 0.140113 0.142528 0.183178 -0.00000 -1.4786 -4.0934 0.0010 4.3523 -81.2458 -115.3568 -93.6779 2.6902 -0.0000 0.0049 15.5144 -18.5966 3.0823 2.6902 -0.0000 0.0049 -6.0693 -300.4783 -0.0020 -7.8614 -52.8212 -0.0009 -0.3559 -42.4930 0.0232 -0.0000 -2345.3053 -3087.1045 -131.9253 -6.2986 0.0076 13.8489 0.1257 0.0111 0.0069 -722.3998 -471.1725 -383.4475 0.0054 0.0038 -0.7559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-04-19T00:00:00.000 0 Single Point ioxynil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-421.4224742 RMSD=4.739e-09 Dipole=-0.5687244,-1.6151106,0.0003903 Quadrupole=11.5006018,-13.7921992,2.2915975,2.2044957,-0.0000567,0.0036501 PG=C01[X(C7H3I2N1O1)] 0 -3.0488431032 -0.6742159891 0.0000019727 0 3.0744384258 -0.6349696651 -0.0000526509 0 0.0902380556 -1.677500819 -0.0000952282 0 -0.0205845158 5.0628349856 -0.0004655871 0 0.0168747944 -0.3347379324 -0.0000227906 0 -0.0039443856 2.4787609451 0.0001225368 0 -1.1908432655 0.386181084 0.000024559 0 1.2185916392 0.3971351969 0.0000053075 0 -1.2116503697 1.7717917463 0.0000838953 0 1.2124080053 1.7820920494 0.0000687647 0 -0.012816719 3.9072359328 0.0002532253 0 -2.1501072488 2.3087846825 0.0001269058 0 2.1440672838 2.3312044383 0.0000965869 0 -0.7974192211 -2.0646763524 -0.0000737083