Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization numerouno/ CONF6 gas EM64L-G16RevC.01 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 64 64 362 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(C8H5Cl3O3)] C1[X(C8H5Cl3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 250.44279999999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8657,2.7857,.4052;-2.5681,-2.2975,-.4873;-3.9518,.5327,-.2656;1.8655,.121,.1699;4.6783,-1.9885,.1573;4.5181,.2346,.3925;.5314,.1347,.0611;-.0916,1.384,.1581;-.2576,-.9891,-.1382;-1.6388,-.876,-.2401;-1.4623,1.4917,.0567;-2.2478,.364,-.1433;2.5318,-1.1011,.0814;4.0129,-.8323,.2323;.1784,-1.9747,-.219;-1.9294,2.4632,.1336;2.2168,-1.8009,.8666;2.3583,-1.5972,-.8827;5.6233,-1.8115,.2537; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4110814/Gau-1355.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4110814/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/numer #P B3LYP 6-311+G(d,p) 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=4,6=6,7=111,11=2,25=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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=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 numerouno/ CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 6 7 7 8 9 9 10 11 11 13 13 13 8 10 12 7 13 14 19 14 8 9 11 10 15 12 12 16 14 17 18 1.7153 1.7163 1.7167 1.3386 1.3948 1.3361 0.9662 1.1913 1.3995 1.3874 1.3786 1.3896 1.0808 1.3848 1.3887 1.0808 1.5129 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 14 4 4 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 4 4 4 14 14 17 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 11 11 10 15 15 9 12 12 12 16 16 10 11 11 14 17 18 17 18 18 6 13 13 118.6761 108.8376 116.5616 124.7624 118.676 119.4076 120.1115 120.4809 120.6538 121.3317 118.0145 118.7747 120.9053 120.32 120.6319 119.6492 119.7189 121.2978 119.4648 119.2374 107.7974 112.0839 112.0947 108.8318 108.8209 107.1356 124.8438 109.16 125.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 7 7 15 15 2 2 9 9 8 8 16 16 4 4 17 17 18 18 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 14 17 18 6 13 1 11 1 11 10 15 10 15 12 16 12 16 2 12 2 12 3 11 3 11 3 10 3 10 5 6 5 6 5 6 179.9236 -0.0877 179.869 -60.3885 60.1335 -0.0079 179.9684 -0.0378 179.9656 179.9728 -0.0238 -179.9547 0.0357 0.0337 -179.9759 -179.9973 0.008 -0.0007 -179.9954 179.968 -0.0193 -0.0226 179.99 0.0093 -179.9927 179.9964 -0.0056 -179.9864 0.0156 0.0083 -179.9897 179.733 -0.2911 57.9519 -122.0721 -58.4793 121.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 376 A 362 A 595 376 1165.9355042040 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 362 RedAO= T EigKep= 1.12D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 3.03D-07 NBFU= 361 Berny optimization. local minimum Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00580 0.01758 0.02168 0.02234 0.02240 0.02245 0.02256 0.02257 0.02269 0.02294 0.02319 0.02504 0.02529 0.04793 0.06675 0.07480 0.11128 0.14296 0.15871 0.15887 0.16048 0.19196 0.22686 0.23636 0.24067 0.24583 0.25000 0.25000 0.25070 0.25342 0.27789 0.28753 0.32257 0.33448 0.33940 0.33991 0.34085 0.34712 0.35862 0.37061 0.42147 0.43241 0.44781 0.47944 0.48422 0.49408 0.50540 0.52404 0.54395 0.61149 1.01984 -4.17474839e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3.29516 3.30222 3.30127 2.56189 2.66259 2.56265 1.83100 2.26060 2.65849 2.63435 2.61648 2.63847 2.04078 2.63334 2.63738 2.04331 2.86963 2.07319 2.07323 2.07152 1.88184 2.03909 2.17354 2.07056 2.09284 2.08850 2.10184 2.10868 2.11283 2.06167 2.05996 2.12603 2.09720 2.10740 2.08776 2.08802 2.13299 2.06950 2.08069 1.89447 1.95200 1.95195 1.88908 1.88880 1.88562 2.17157 1.89371 2.21790 -3.14133 0.00029 3.14101 -1.05923 1.05842 -0.00060 3.14141 0.00002 -3.14158 3.14158 -0.00001 3.14158 0.00001 0.00002 -3.14155 3.14159 0.00001 -0.00000 -3.14158 3.14158 -0.00001 -0.00003 3.14156 -0.00000 3.14159 -3.14159 -0.00000 -3.14159 0.00001 -0.00001 3.14159 3.13975 -0.00141 1.01777 -2.12339 -1.02168 2.12034 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00010 0.00005 0.00016 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00003 0.00008 0.00001 0.00001 0.00014 0.00004 -0.00004 0.00006 -0.00002 0.00001 0.00003 -0.00004 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00007 -0.00003 -0.00004 -0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00005 0.00007 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -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 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00005 -0.00006 -0.00005 -0.00009 -0.00021 -0.00033 0.00003 0.00019 0.00011 0.00002 0.00005 0.00007 0.00001 0.00014 0.00005 0.00004 0.00008 0.00005 0.00006 0.00018 0.00002 -0.00003 0.00003 -0.00000 0.00007 0.00016 -0.00023 0.00020 -0.00014 -0.00006 0.00019 -0.00003 -0.00015 0.00029 -0.00015 -0.00014 -0.00004 0.00014 -0.00010 -0.00008 0.00013 0.00012 -0.00003 -0.00003 -0.00012 0.00013 0.00006 -0.00019 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 0.00026 -0.00032 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00038 0.00013 -0.00048 0.00030 -0.00030 -0.00008 -0.00009 -0.00008 -0.00003 -0.00002 -0.00009 0.00006 0.00005 0.00005 -0.00007 -0.00007 -0.00005 0.00001 0.00003 -0.00009 0.00005 0.00020 0.00001 0.00000 0.00029 0.00029 -0.00003 0.00007 -0.00005 0.00001 0.00004 -0.00005 0.00008 -0.00003 -0.00005 0.00004 -0.00001 -0.00003 0.00011 -0.00002 -0.00008 0.00002 0.00004 -0.00006 0.00021 -0.00004 -0.00003 -0.00005 -0.00002 -0.00006 -0.00026 0.00028 -0.00002 -0.00001 -0.00001 0.00005 0.00009 -0.00004 0.00005 0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00020 0.00015 0.00015 0.00027 0.00027 -0.00013 -0.00015 -0.00013 -0.00012 -0.00023 -0.00042 0.00009 0.00023 0.00016 -0.00004 -0.00002 0.00003 0.00001 0.00017 -0.00004 0.00009 0.00028 0.00006 0.00006 0.00047 0.00031 -0.00005 0.00011 -0.00005 0.00008 0.00020 -0.00028 0.00028 -0.00017 -0.00011 0.00023 -0.00004 -0.00019 0.00039 -0.00017 -0.00022 -0.00002 0.00017 -0.00016 0.00013 0.00009 0.00009 -0.00008 -0.00006 -0.00019 -0.00013 0.00034 -0.00021 -0.00003 -0.00003 0.00001 0.00005 -0.00006 0.00031 -0.00027 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00041 -0.00019 0.00028 -0.00032 0.00057 -0.00003 3.29503 3.30207 3.30114 2.56177 2.66237 2.56224 1.83109 2.26083 2.65864 2.63431 2.61645 2.63850 2.04080 2.63351 2.63735 2.04340 2.86991 2.07325 2.07329 2.07199 1.88214 2.03903 2.17365 2.07051 2.09292 2.08870 2.10156 2.10896 2.11267 2.06156 2.06019 2.12599 2.09701 2.10780 2.08759 2.08780 2.13298 2.06967 2.08054 1.89460 1.95208 1.95204 1.88900 1.88875 1.88543 2.17144 1.89405 2.21770 -3.14136 0.00026 3.14102 -1.05917 1.05837 -0.00029 3.14114 0.00001 -3.14158 3.14158 -0.00002 3.14158 0.00003 0.00002 -3.14153 3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00001 -0.00004 3.14155 -0.00001 3.14158 3.14159 -0.00001 -3.14158 0.00001 -0.00000 -3.14159 3.14016 -0.00160 1.01805 -2.12372 -1.02112 2.12031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000036 0.001464 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.079421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 6 7 7 8 9 9 10 11 11 13 13 13 8 10 12 7 13 14 19 14 8 9 11 10 15 12 12 16 14 17 18 1.7437 1.7475 1.747 1.3557 1.409 1.3561 0.9689 1.1963 1.4068 1.394 1.3846 1.3962 1.0799 1.3935 1.3956 1.0813 1.5185 1.0971 1.0971 -DE/DX = 0.0|-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 = 0.0002|-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 = 0.0|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 14 4 4 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 4 4 4 14 14 17 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 11 11 10 15 15 9 12 12 12 16 16 10 11 11 14 17 18 17 18 18 6 13 13 118.6891 107.8212 116.8312 124.5347 118.6341 119.9112 119.6622 120.4266 120.8185 121.0565 118.1249 118.0269 121.8126 120.1605 120.7454 119.6199 119.6347 122.2116 118.5736 119.2148 108.5452 111.8411 111.8383 108.2362 108.2204 108.0378 124.4219 108.5016 127.0766 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 7 7 15 15 2 2 9 9 8 8 16 16 4 4 17 17 18 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 14 17 18 6 13 1 11 1 11 10 15 10 15 12 16 12 16 2 12 2 12 3 11 3 11 3 10 3 10 5 6 5 6 5 -179.9851 0.0168 179.9663 -60.6892 60.6432 -0.0344 179.9895 0.0011 -179.999 179.9993 -0.0008 179.9993 0.0006 0.0012 -179.9975 179.9998 0.0004 -0.0001 -179.9994 179.9995 -0.0008 -0.0017 179.998 -0.0002 179.9996 180.0001 -0.0001 -179.9997 0.0005 -0.0003 -180.0001 179.8943 -0.081 58.3138 -121.6614 -58.5382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0189182944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8657,2.7857,.4052;-2.5681,-2.2975,-.4873;-3.9518,.5327,-.2656;1.8655,.121,.1699;4.6783,-1.9885,.1573;4.5181,.2346,.3925;.5314,.1347,.0611;-.0916,1.384,.1581;-.2576,-.9891,-.1382;-1.6388,-.876,-.2401;-1.4623,1.4917,.0567;-2.2478,.364,-.1433;2.5318,-1.1011,.0813;4.0129,-.8323,.2323;.1784,-1.9747,-.219;-1.9294,2.4632,.1336;2.2168,-1.8009,.8666;2.3583,-1.5972,-.8827;5.6233,-1.8115,.2537; 0.000000 6.199005 0.000000 5.360440 3.158148 0.000000 2.855765 5.092986 5.848034 0.000000 6.114788 7.281643 9.000770 3.516028 0.000000 4.455153 7.576359 8.500658 2.664399 2.241261 0.000000 2.694120 3.977886 4.512645 1.338578 4.659840 4.001732 0.000000 1.715338 4.483697 3.975529 2.329287 5.841792 4.756691 1.399456 0.000000 3.975689 2.678200 3.997391 2.415491 5.044724 4.958463 1.387431 2.397261 0.000000 4.482991 1.716279 2.708270 3.666373 6.426667 6.288222 2.412880 2.767654 1.389621 0.000000 2.686216 3.984600 2.687176 3.600783 7.058980 6.120348 2.411716 1.378622 2.764684 2.392701 0.000000 3.982390 2.702756 1.716680 4.132315 7.320905 6.788328 2.796108 2.404199 2.406616 1.384835 1.388734 0.000000 4.241263 5.269168 6.695250 1.394822 2.323962 2.413832 2.351422 3.614456 2.800232 4.189044 4.761946 5.004143 0.000000 4.798429 6.780496 8.096137 2.350379 1.336101 1.191321 3.617367 4.665306 4.289394 5.671621 5.950623 6.385032 1.512873 0.000000 4.850120 2.778439 4.831929 2.718384 4.515652 4.907982 2.156962 3.390593 1.080773 2.123665 3.844959 3.370708 2.528198 4.026444 0.000000 2.826778 4.843404 2.824211 4.459660 7.967501 6.826778 3.388688 2.131381 3.845441 3.372602 1.080763 2.141204 5.710518 6.795732 4.925706 0.000000 4.803685 4.997501 6.691667 2.074272 2.568585 3.108774 2.689939 3.996803 2.791243 4.116531 5.003264 5.063489 1.097964 2.136978 2.315952 5.992604 0.000000 4.805895 4.991613 6.688335 2.074457 2.572439 3.105944 2.688420 3.996646 2.786876 4.112156 5.002052 5.060510 1.098035 2.136890 2.309715 5.992031 1.766814 0.000000 6.617485 8.239204 9.871471 4.226403 0.966201 2.329586 5.454496 6.548306 5.950971 7.338724 7.820153 8.175791 3.176701 1.884773 5.467778 8.679320 3.461214 3.463757 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.7265,2.8558,.0019;-2.5895,-2.3817,-.0009;-4.0482,.4194,-.001;1.796,.2079,.0007;4.6702,-1.8173,.0054;4.4524,.4133,-.0103;.4578,.1751,.0009;-.1984,1.4112,.001;-.3052,-.9837,.0008;-1.6932,-.9181,.0001;-1.5757,1.4717,.0006;-2.3351,.309,-.0001;2.495,-.9991,.0022;3.9733,-.6774,-.0018;.1568,-1.9607,.001;-2.0686,2.4336,.0006;2.267,-1.6071,.8875;2.2635,-1.6116,-.8793;5.6131,-1.6065,.0024; 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0.000000 6.274224 0.000000 5.400713 3.245881 0.000000 2.903956 5.133328 5.909253 0.000000 6.213242 7.290109 9.077223 3.552410 0.000000 4.569942 7.642797 8.615134 2.714804 2.259220 0.000000 2.732431 4.012470 4.556925 1.355693 4.701824 4.069907 0.000000 1.743722 4.530514 4.007354 2.353445 5.900060 4.844017 1.406811 0.000000 4.018654 2.701099 4.045819 2.433933 5.068980 5.016312 1.394040 2.408753 0.000000 4.527420 1.747459 2.754814 3.693987 6.455115 6.358241 2.426341 2.783746 1.396221 0.000000 2.710582 4.035060 2.707755 3.629795 7.114741 6.211461 2.422620 1.384580 2.776213 2.405860 0.000000 4.017113 2.750045 1.746957 4.164161 7.365566 6.873483 2.810557 2.416742 2.417924 1.393503 1.395644 0.000000 4.304104 5.298972 6.766558 1.408983 2.334938 2.434617 2.378465 3.649679 2.823733 4.219419 4.800090 5.042026 0.000000 4.881943 6.814427 8.178660 2.377441 1.356098 1.196256 3.657470 4.718795 4.320924 5.711164 6.006039 6.436132 1.518545 0.000000 4.890737 2.789536 4.884773 2.726455 4.521082 4.944089 2.159377 3.399628 1.079936 2.130085 3.855761 3.382614 2.539343 4.041906 0.000000 2.840787 4.896142 2.828986 4.489182 8.029241 6.924121 3.400016 2.136841 3.857482 3.385724 1.081273 2.146940 5.749948 6.855080 4.937022 0.000000 4.860336 5.023912 6.762342 2.083024 2.566316 3.116542 2.712261 4.026570 2.813999 4.145374 5.036923 5.098462 1.097084 2.133601 2.330965 6.026932 0.000000 4.860094 5.023421 6.761765 2.083006 2.567822 3.115536 2.711916 4.026187 2.813565 4.144858 5.036439 5.097922 1.097105 2.133411 2.330661 6.026449 1.775561 0.000000 6.716319 8.251125 9.950485 4.259436 0.968922 2.329745 5.496427 6.608027 5.976642 7.369749 7.878669 8.223342 3.183945 1.892637 5.474882 8.744827 3.456832 3.457774 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6939,2.9126,.0004;-2.5681,-2.447,-.0002;-4.0956,.4169,-.0002;1.8107,.232,.0004;4.6967,-1.8395,.0015;4.5195,.4128,-.0021;.4557,.1905,.0002;-.2174,1.4259,.0002;-.2991,-.9815,.0001;-1.6945,-.9336,0;-1.6012,1.4705,.0001;-2.3529,.2946,0;2.5246,-.9828,0;4.0105,-.6698,-.0006;.177,-1.9508,.0001;-2.1051,2.4272,.0001;2.3015,-1.5876,.8878;2.301,-1.5873,-.8878;5.6424,-1.6286,.0009; 0.7442522 0.2501915 0.1874667 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 362 RedAO= T EigKep= 1.22D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 3.27D-07 NBFU= 361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 19 MxSgA2= 19. 1 7.04535182e-01 -1.05690467e+00 4.68435345e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.007230131 0.012552786 0.002093810 -0.006432781 -0.014732238 -0.002284076 -0.015136566 0.004331735 -0.000746543 0.007515889 0.004307176 0.001134988 0.004511794 -0.014078243 -0.001202442 0.006512234 0.010492179 0.001710792 -0.007152973 -0.000997056 -0.000712111 -0.004171759 -0.003045306 -0.000710536 0.002606799 -0.005698671 -0.000468112 0.004299773 0.003182890 0.000738087 -0.002205563 0.004758842 0.000381984 0.005323442 0.001369669 0.000609060 0.001311120 -0.007440154 -0.000733006 -0.008038299 0.001796593 -0.000482717 0.000023893 0.000601134 0.000072741 -0.000219148 0.000489176 0.000040069 0.000711078 0.000377981 0.000727758 0.000868454 0.000548395 -0.000490569 0.002442482 0.001183111 0.000320825 0.015136566 0.005165819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1914.36983793208 -1914.36985872005 -0.000020787966 -1914.36985855518 0.000000164870 -1914.36985902090 -0.000000465723 -1914.36985904275 -0.000000021850 -1914.36985904849 -0.000000005741 -1914.36985904878 -0.000000000295 -1914.36985904888 -0.000000000091 -1914.36985904896 -0.000000000083 -1914.36985904896 0.000000000002 -1914.36985904889 0.000000000065 -1914.36985905 11 1.909135240152e+03 -6.836019287906e+03 1.859021386031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324331105 LenY= 11324189288 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) PT4333.900S Mon Sep 5 12:20:22 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H 0.290779 0.500732 0.488633 -0.002706 -0.211564 -0.281676 -2.126100 1.759261 -0.960480 0.648475 -0.788413 -0.201417 -0.367297 0.281131 0.151802 0.171460 0.182055 0.181687 0.283637 -0.00000 -101.57427 -101.57087 -101.56665 -19.20090 -19.19437 -19.14554 -10.33805 -10.28028 -10.27743 -10.26960 -10.26387 -10.26079 -10.21785 -10.21744 -9.48880 -9.48535 -9.48109 -7.25365 -7.25025 -7.24603 -7.24358 -7.24306 -7.24007 -7.23963 -7.23588 -7.23525 -1.14478 -1.11596 -1.05642 -0.93944 -0.89926 -0.87633 -0.84158 -0.80468 -0.76949 -0.73538 -0.67524 -0.63800 -0.61766 -0.57171 -0.55171 -0.53590 -0.51933 -0.51188 -0.50669 -0.48217 -0.46932 -0.46218 -0.44091 -0.44050 -0.42898 -0.41996 -0.40003 -0.38185 -0.37077 -0.35888 -0.35568 -0.34485 -0.32875 -0.32432 -0.32132 -0.31397 -0.27648 -0.24908 -0.05411 -0.03841 -0.02758 -0.02607 -0.01828 -0.00121 0.00339 0.01193 0.02132 0.03011 0.03199 0.03812 0.05280 0.05492 0.05680 0.06058 0.07073 0.07626 0.08135 0.08702 0.09017 0.09080 0.10096 0.10708 0.11161 0.11246 0.11841 0.11985 0.12473 0.13129 0.13703 0.13963 0.14314 0.14649 0.15192 0.15556 0.16557 0.17219 0.17582 0.18355 0.18825 0.19242 0.19565 0.20933 0.21060 0.21086 0.21302 0.21704 0.22041 0.22299 0.23061 0.23594 0.24202 0.24626 0.25542 0.25971 0.26344 0.27082 0.27917 0.28338 0.28975 0.29781 0.29820 0.30102 0.30190 0.30801 0.31129 0.33196 0.33970 0.34790 0.36789 0.37600 0.38094 0.38456 0.41921 0.42380 0.43904 0.44506 0.45184 0.45209 0.46036 0.46879 0.46994 0.47834 0.48131 0.48386 0.49479 0.52163 0.52165 0.52959 0.54783 0.55413 0.57425 0.58086 0.58449 0.59019 0.59371 0.61283 0.62062 0.62440 0.63536 0.64684 0.65873 0.65936 0.67132 0.68644 0.69810 0.72566 0.75087 0.76933 0.80456 0.81310 0.81812 0.83665 0.83905 0.84535 0.84892 0.85056 0.85465 0.85978 0.86129 0.87091 0.89567 0.90322 0.90827 0.91964 0.92694 0.93653 0.94366 0.95600 0.95857 0.97170 0.97303 0.99791 1.00218 1.02909 1.03653 1.04143 1.05883 1.07785 1.09492 1.12184 1.13673 1.15887 1.16775 1.18855 1.20741 1.21018 1.22358 1.22563 1.22686 1.23992 1.25030 1.28281 1.28589 1.29990 1.31119 1.32003 1.35008 1.35875 1.43767 1.45754 1.46078 1.48061 1.51081 1.53522 1.53648 1.55150 1.55514 1.56532 1.59194 1.62817 1.62843 1.65789 1.66051 1.70289 1.72833 1.75163 1.75559 1.76639 1.79225 1.85103 1.85635 1.85794 1.88140 1.92851 1.95841 1.96512 1.98350 1.99436 2.01056 2.05623 2.06040 2.08171 2.12362 2.13898 2.17993 2.21299 2.23034 2.23395 2.26774 2.27703 2.28818 2.29687 2.35443 2.36202 2.40645 2.42007 2.45225 2.47223 2.49733 2.50398 2.51276 2.55585 2.55856 2.58061 2.59890 2.60782 2.61854 2.67283 2.72630 2.73681 2.74148 2.75989 2.76322 2.83306 2.83775 2.85790 2.85847 2.88189 2.94242 3.01763 3.01829 3.03999 3.04137 3.04608 3.07536 3.13387 3.13849 3.16362 3.20093 3.21440 3.21566 3.27028 3.33962 3.36415 3.39868 3.48999 3.51000 3.57214 3.65496 3.72028 3.76142 3.77630 3.81592 3.88923 4.01449 4.03498 4.11059 4.17439 4.21960 4.81192 4.91561 4.98416 5.03491 5.14046 5.33547 5.40981 5.57096 5.79002 5.85390 9.75320 9.79165 9.80276 23.42826 23.78722 23.81901 23.82857 23.88609 23.95420 24.04202 24.10034 25.77363 25.83255 25.86409 26.06948 26.12612 26.28101 26.48589 26.63095 26.78007 49.83235 49.94438 49.98339 215.74261 215.78521 215.79893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H 0.313662 0.513089 0.498877 -0.021554 -0.217404 -0.275239 -2.207246 1.794810 -0.963155 0.751227 -0.859009 -0.221824 -0.327330 0.240850 0.154691 0.175544 0.184464 0.184457 0.281091 -0.00000 6.78571485e-01 -1.03064367e+00 4.56803404e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7248 -2.6196 0.0012 3.1364 -98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070 2.0068 -1.1114 -0.8954 -14.7175 0.0075 0.0070 104.5161 3.6664 -0.0027 0.4447 -48.6681 0.0487 14.1208 -2.7821 -0.0081 0.0308 -4078.5811 -1631.7748 -116.7413 -327.0867 0.3016 27.7427 0.0130 -0.0049 -0.0040 -1041.9525 -797.0759 -302.3304 0.1256 -0.0288 -4.2322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1914.369859 6.33E-9 6.798E-5 0.8323475,0.0251002,-0.8574477,-10.89403,-1.1598932,-0.8163784 C01 [X(C8H5Cl3O3)] 0.6455925 -1.0492668 -0.0702518 0.000002830 -0.000011217 -0.000001111 -0.000004930 0.000025059 0.000002632 0.000018396 -0.000011887 0.000000026 -0.000049177 -0.000073270 -0.000017171 -0.000041644 0.000134125 -0.000018065 0.000089345 0.000139306 -0.000007091 0.000058012 -0.000071312 -0.000002743 -0.000011615 0.000138356 0.000015802 -0.000018788 0.000087550 0.000008118 0.000008461 -0.000128000 -0.000014306 0.000069565 -0.000136616 -0.000010352 -0.000092524 0.000104658 0.000004748 -0.000046618 0.000118288 -0.000020275 -0.000017161 -0.000294060 0.000055351 -0.000007049 0.000003562 -0.000000067 -0.000014395 0.000022371 0.000001451 0.000008857 -0.000013128 0.000006088 -0.000002429 -0.000017545 -0.000005972 0.000050864 -0.000016240 0.000002936 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8418,2.8413,.4071;-2.5656,-2.35,-.4906;-4.003,.5516,-.2662;1.8754,.1377,.1727;4.6892,-2.0306,.1503;4.5794,.2118,.4031;.5243,.1495,.0619;-.1098,1.4016,.1576;-.2622,-.9841,-.1376;-1.6509,-.8822,-.2408;-1.4871,1.4998,.0549;-2.2706,.3623,-.1449;2.5508,-1.0956,.0823;4.0403,-.8428,.2351;.1836,-1.9646,-.2167;-1.9609,2.4688,.1304;2.2378,-1.791,.871;2.3831,-1.5827,-.8863;5.6376,-1.858,.2488; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization numerouno/ CONF6 gas EM64L-G16RevC.01 51 C1[X(C8H5Cl3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8418,2.8413,.4071;-2.5656,-2.35,-.4906;-4.003,.5516,-.2662;1.8754,.1377,.1727;4.6892,-2.0306,.1503;4.5794,.2118,.4031;.5243,.1495,.0619;-.1098,1.4016,.1576;-.2622,-.9841,-.1376;-1.6509,-.8822,-.2408;-1.4871,1.4998,.0549;-2.2706,.3623,-.1449;2.5508,-1.0956,.0823;4.0403,-.8428,.2351;.1836,-1.9646,-.2167;-1.9609,2.4688,.1304;2.2378,-1.791,.871;2.3831,-1.5827,-.8863;5.6376,-1.858,.2488; Optimization numerouno/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/numerouno/gas/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 6 7 7 8 9 9 10 11 11 13 13 13 8 10 12 7 13 14 19 14 8 9 11 10 15 12 12 16 14 17 18 1.7437 1.7475 1.747 1.3557 1.409 1.3561 0.9689 1.1963 1.4068 1.394 1.3846 1.3962 1.0799 1.3935 1.3956 1.0813 1.5185 1.0971 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 14 4 4 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 4 4 4 14 14 17 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 11 11 10 15 15 9 12 12 12 16 16 10 11 11 14 17 18 17 18 18 6 13 13 118.6891 107.8212 116.8312 124.5347 118.6341 119.9112 119.6622 120.4266 120.8185 121.0565 118.1249 118.0269 121.8126 120.1605 120.7454 119.6199 119.6347 122.2116 118.5736 119.2148 108.5452 111.8411 111.8383 108.2362 108.2204 108.0378 124.4219 108.5016 127.0766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 7 7 15 15 2 2 9 9 8 8 16 16 4 4 17 17 18 18 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 14 17 18 6 13 1 11 1 11 10 15 10 15 12 16 12 16 2 12 2 12 3 11 3 11 3 10 3 10 5 6 5 6 5 6 -179.9851 0.0168 179.9663 -60.6892 60.6432 -0.0344 179.9895 0.0011 -179.999 179.9993 -0.0008 179.9993 0.0006 0.0012 -179.9975 179.9998 0.0004 -0.0001 -179.9994 179.9995 -0.0008 -0.0017 179.998 -0.0002 179.9996 -179.9999 -0.0001 -179.9997 0.0005 -0.0003 179.9999 179.8943 -0.081 58.3138 -121.6614 -58.5382 121.4866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00304 0.01279 0.01586 0.01717 0.01782 0.01808 0.02105 0.02540 0.02609 0.02753 0.03063 0.03139 0.04710 0.05882 0.06873 0.10338 0.11770 0.11960 0.13572 0.15018 0.15163 0.16387 0.17689 0.18523 0.19355 0.20060 0.20450 0.22524 0.23040 0.24097 0.25240 0.26302 0.27965 0.29336 0.32163 0.32287 0.33016 0.35168 0.36319 0.36468 0.37237 0.40033 0.41362 0.43561 0.45749 0.47452 0.49737 0.51408 0.54784 0.90964 Angle between quadratic step and forces= 72.91 degrees. 1 2 0.00075232 0.00000061 0.00000046 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3.29516 3.30222 3.30127 2.56189 2.66259 2.56265 1.83100 2.26060 2.65849 2.63435 2.61648 2.63847 2.04078 2.63334 2.63738 2.04331 2.86963 2.07319 2.07323 2.07152 1.88184 2.03909 2.17354 2.07056 2.09284 2.08850 2.10184 2.10868 2.11283 2.06167 2.05996 2.12603 2.09720 2.10740 2.08776 2.08802 2.13299 2.06950 2.08069 1.89447 1.95200 1.95195 1.88908 1.88880 1.88562 2.17157 1.89371 2.21790 -3.14133 0.00029 3.14101 -1.05923 1.05842 -0.00060 3.14141 0.00002 -3.14158 3.14158 -0.00001 3.14158 0.00001 0.00002 -3.14155 3.14159 0.00001 -0.00000 -3.14158 3.14158 -0.00001 -0.00003 3.14156 -0.00000 3.14159 -3.14159 -0.00000 -3.14159 0.00001 -0.00001 3.14159 3.13975 -0.00141 1.01777 -2.12339 -1.02168 2.12034 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00010 0.00005 0.00016 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00003 0.00008 0.00001 0.00001 0.00014 0.00004 -0.00004 0.00006 -0.00002 0.00001 0.00003 -0.00004 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00007 -0.00003 -0.00004 -0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00005 0.00007 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -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 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00016 -0.00015 -0.00012 -0.00023 -0.00041 0.00009 0.00024 0.00018 -0.00006 -0.00004 0.00002 0.00002 0.00019 -0.00004 0.00010 0.00026 0.00008 0.00004 0.00048 0.00025 -0.00006 0.00011 -0.00006 0.00007 0.00021 -0.00029 0.00029 -0.00018 -0.00012 0.00023 -0.00003 -0.00020 0.00041 -0.00017 -0.00024 -0.00000 0.00017 -0.00017 0.00012 0.00007 0.00012 -0.00022 0.00005 -0.00016 -0.00011 0.00031 -0.00020 -0.00026 -0.00029 0.00058 0.00043 0.00036 0.00060 0.00018 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00184 0.00141 0.00181 0.00138 0.00209 0.00166 -0.00013 -0.00016 -0.00015 -0.00012 -0.00023 -0.00041 0.00009 0.00024 0.00018 -0.00006 -0.00004 0.00002 0.00002 0.00019 -0.00004 0.00010 0.00026 0.00008 0.00004 0.00048 0.00025 -0.00006 0.00011 -0.00006 0.00007 0.00021 -0.00029 0.00029 -0.00018 -0.00012 0.00023 -0.00003 -0.00020 0.00041 -0.00017 -0.00024 -0.00000 0.00017 -0.00017 0.00012 0.00007 0.00012 -0.00022 0.00005 -0.00016 -0.00011 0.00031 -0.00020 -0.00026 -0.00029 0.00058 0.00043 0.00036 0.00060 0.00018 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00184 0.00141 0.00181 0.00138 0.00209 0.00166 3.29502 3.30206 3.30113 2.56176 2.66237 2.56224 1.83108 2.26084 2.65866 2.63430 2.61644 2.63849 2.04080 2.63353 2.63734 2.04341 2.86989 2.07327 2.07327 2.07200 1.88209 2.03903 2.17365 2.07050 2.09292 2.08871 2.10156 2.10898 2.11266 2.06155 2.06019 2.12600 2.09700 2.10781 2.08759 2.08778 2.13299 2.06967 2.08052 1.89459 1.95207 1.95207 1.88886 1.88886 1.88545 2.17146 1.89402 2.21770 -3.14159 0.00000 3.14159 -1.05879 1.05879 -0.00000 3.14159 -0.00000 3.14159 -3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 1.01958 -2.12201 -1.01959 2.12200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000036 0.003994 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.227929e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 376 A 362 A 362 595 376 64 64 1153.5118915985 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0190889249 0.000000 6.274224 0.000000 5.400713 3.245881 0.000000 2.903956 5.133328 5.909253 0.000000 6.213242 7.290109 9.077223 3.552410 0.000000 4.569942 7.642797 8.615134 2.714804 2.259220 0.000000 2.732431 4.012470 4.556925 1.355693 4.701824 4.069907 0.000000 1.743722 4.530514 4.007354 2.353445 5.900060 4.844017 1.406811 0.000000 4.018654 2.701099 4.045819 2.433933 5.068980 5.016312 1.394040 2.408753 0.000000 4.527420 1.747459 2.754814 3.693987 6.455115 6.358241 2.426341 2.783746 1.396221 0.000000 2.710582 4.035060 2.707755 3.629795 7.114741 6.211461 2.422620 1.384580 2.776213 2.405860 0.000000 4.017113 2.750045 1.746957 4.164161 7.365566 6.873483 2.810557 2.416742 2.417924 1.393503 1.395644 0.000000 4.304104 5.298972 6.766558 1.408983 2.334938 2.434617 2.378465 3.649679 2.823733 4.219419 4.800090 5.042026 0.000000 4.881943 6.814427 8.178660 2.377441 1.356098 1.196256 3.657470 4.718795 4.320924 5.711164 6.006039 6.436132 1.518545 0.000000 4.890737 2.789536 4.884773 2.726455 4.521082 4.944089 2.159377 3.399628 1.079936 2.130085 3.855761 3.382614 2.539343 4.041906 0.000000 2.840787 4.896142 2.828986 4.489182 8.029241 6.924121 3.400016 2.136841 3.857482 3.385724 1.081273 2.146940 5.749948 6.855080 4.937022 0.000000 4.860336 5.023912 6.762342 2.083024 2.566316 3.116542 2.712261 4.026570 2.813999 4.145374 5.036923 5.098462 1.097084 2.133601 2.330965 6.026932 0.000000 4.860094 5.023421 6.761765 2.083006 2.567822 3.115536 2.711916 4.026187 2.813565 4.144858 5.036439 5.097922 1.097105 2.133411 2.330661 6.026449 1.775561 0.000000 6.716319 8.251125 9.950485 4.259436 0.968922 2.329745 5.496427 6.608027 5.976642 7.369749 7.878669 8.223342 3.183945 1.892637 5.474882 8.744827 3.456832 3.457774 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6939,2.9126,.0004;-2.5681,-2.447,-.0002;-4.0956,.4169,-.0002;1.8107,.232,.0004;4.6967,-1.8395,.0015;4.5195,.4128,-.0021;.4557,.1905,.0002;-.2174,1.4259,.0002;-.2991,-.9815,.0001;-1.6945,-.9336,0;-1.6012,1.4705,.0001;-2.3529,.2946,0;2.5246,-.9828,0;4.0105,-.6698,-.0006;.177,-1.9508,.0001;-2.1051,2.4272,.0001;2.3015,-1.5876,.8878;2.301,-1.5873,-.8878;5.6424,-1.6286,.0009; 0.7442522 0.2501915 0.1874667 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 362 RedAO= T EigKep= 1.22D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 3.27D-07 NBFU= 361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1914.36985904892 -1914.36985904891 0.000000000006 -1914.36985905 2 1.909135239974e+03 -6.836019288018e+03 1.859021386322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324331105 LenY= 11324189288 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5838 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2185277142. 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= 65703 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. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.17D-14 1.67D-09 XBig12= 1.93D+02 6.88D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.17D-14 1.67D-09 XBig12= 5.55D+01 2.02D+00. 57 vectors produced by pass 2 Test12= 3.17D-14 1.67D-09 XBig12= 7.10D-01 1.03D-01. 57 vectors produced by pass 3 Test12= 3.17D-14 1.67D-09 XBig12= 5.68D-03 8.35D-03. 57 vectors produced by pass 4 Test12= 3.17D-14 1.67D-09 XBig12= 2.32D-05 7.87D-04. 56 vectors produced by pass 5 Test12= 3.17D-14 1.67D-09 XBig12= 5.79D-08 2.69D-05. 41 vectors produced by pass 6 Test12= 3.17D-14 1.67D-09 XBig12= 1.06D-10 9.59D-07. 3 vectors produced by pass 7 Test12= 3.17D-14 1.67D-09 XBig12= 1.28D-13 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 385 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.394 11.158 162.417 0.006 -0.010 78.053 262.566 24.126 258.869 0.009 -0.024 120.032 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4140.100S Mon Sep 5 12:29:10 2022 -101.57427 -101.57087 -101.56665 -19.20090 -19.19437 -19.14554 -10.33805 -10.28028 -10.27743 -10.26960 -10.26387 -10.26079 -10.21785 -10.21744 -9.48880 -9.48535 -9.48109 -7.25365 -7.25025 -7.24603 -7.24358 -7.24306 -7.24007 -7.23963 -7.23588 -7.23525 -1.14478 -1.11596 -1.05642 -0.93944 -0.89926 -0.87633 -0.84158 -0.80468 -0.76949 -0.73538 -0.67524 -0.63800 -0.61766 -0.57171 -0.55171 -0.53590 -0.51933 -0.51188 -0.50669 -0.48217 -0.46932 -0.46218 -0.44091 -0.44050 -0.42898 -0.41996 -0.40003 -0.38185 -0.37077 -0.35888 -0.35568 -0.34485 -0.32875 -0.32432 -0.32132 -0.31397 -0.27648 -0.24908 -0.05411 -0.03841 -0.02758 -0.02607 -0.01828 -0.00121 0.00339 0.01193 0.02132 0.03011 0.03199 0.03812 0.05280 0.05492 0.05680 0.06058 0.07073 0.07626 0.08135 0.08702 0.09017 0.09080 0.10096 0.10708 0.11161 0.11246 0.11841 0.11985 0.12473 0.13129 0.13703 0.13963 0.14314 0.14649 0.15192 0.15556 0.16557 0.17219 0.17582 0.18355 0.18825 0.19242 0.19565 0.20933 0.21060 0.21086 0.21302 0.21704 0.22041 0.22299 0.23061 0.23594 0.24202 0.24626 0.25542 0.25971 0.26344 0.27082 0.27917 0.28338 0.28975 0.29781 0.29820 0.30102 0.30190 0.30801 0.31129 0.33196 0.33970 0.34790 0.36789 0.37600 0.38094 0.38456 0.41921 0.42380 0.43904 0.44506 0.45184 0.45209 0.46036 0.46879 0.46994 0.47834 0.48131 0.48386 0.49479 0.52163 0.52165 0.52959 0.54783 0.55413 0.57425 0.58086 0.58449 0.59019 0.59371 0.61283 0.62062 0.62440 0.63536 0.64684 0.65873 0.65936 0.67132 0.68644 0.69810 0.72566 0.75087 0.76933 0.80456 0.81310 0.81812 0.83665 0.83905 0.84535 0.84892 0.85056 0.85465 0.85978 0.86129 0.87091 0.89567 0.90322 0.90827 0.91964 0.92694 0.93653 0.94366 0.95600 0.95857 0.97170 0.97303 0.99791 1.00218 1.02909 1.03653 1.04143 1.05883 1.07785 1.09492 1.12184 1.13673 1.15887 1.16775 1.18855 1.20741 1.21018 1.22358 1.22563 1.22686 1.23992 1.25030 1.28281 1.28589 1.29990 1.31119 1.32003 1.35008 1.35875 1.43767 1.45754 1.46078 1.48061 1.51081 1.53522 1.53648 1.55150 1.55514 1.56532 1.59194 1.62817 1.62843 1.65789 1.66051 1.70289 1.72833 1.75163 1.75559 1.76639 1.79225 1.85103 1.85635 1.85794 1.88140 1.92851 1.95841 1.96512 1.98350 1.99436 2.01056 2.05623 2.06040 2.08171 2.12362 2.13898 2.17993 2.21299 2.23034 2.23395 2.26774 2.27703 2.28818 2.29687 2.35443 2.36202 2.40645 2.42007 2.45225 2.47223 2.49733 2.50398 2.51276 2.55585 2.55856 2.58061 2.59890 2.60782 2.61854 2.67283 2.72630 2.73681 2.74148 2.75989 2.76322 2.83306 2.83775 2.85790 2.85847 2.88189 2.94242 3.01763 3.01829 3.03999 3.04137 3.04608 3.07536 3.13387 3.13849 3.16362 3.20093 3.21440 3.21566 3.27028 3.33962 3.36415 3.39868 3.48999 3.51000 3.57214 3.65496 3.72028 3.76142 3.77630 3.81592 3.88923 4.01449 4.03498 4.11059 4.17439 4.21960 4.81192 4.91561 4.98416 5.03491 5.14046 5.33547 5.40981 5.57096 5.79002 5.85390 9.75320 9.79165 9.80276 23.42826 23.78722 23.81901 23.82857 23.88609 23.95420 24.04202 24.10034 25.77363 25.83255 25.86409 26.06948 26.12612 26.28101 26.48589 26.63095 26.78007 49.83235 49.94438 49.98339 215.74261 215.78521 215.79893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H 0.313662 0.513089 0.498877 -0.021554 -0.217404 -0.275239 -2.207246 1.794810 -0.963155 0.751227 -0.859009 -0.221824 -0.327330 0.240850 0.154691 0.175544 0.184464 0.184457 0.281091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O O C C C C C C C C 0.313662 0.513089 0.498877 -0.021554 0.063687 -0.275239 -2.207246 1.794810 -0.808465 0.751227 -0.683465 -0.221824 0.041590 0.240850 -0.00000 6.78571411e-01 -1.03064353e+00 4.56775883e-04 1.92393732e+02 1.11575730e+01 1.62416966e+02 5.65138060e-03 -1.00839740e-02 7.80527112e+01 -1.6934 -1.3963 -0.0035 -0.0031 -0.0018 4.1697 29.5520 32.2104 73.7139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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11.257703 1 0.752451e+01 0.876478 2.018166 2 0.694726e+01 0.841814 1.938348 3 0.334079e+01 0.523849 1.206206 4 0.310865e+01 0.492572 1.134189 5 0.218557e+01 0.339565 0.781878 6 0.192461e+01 0.284343 0.654723 7 0.172111e+01 0.235810 0.542972 8 0.164903e+01 0.217228 0.500185 9 0.154370e+01 0.188563 0.434182 10 0.148174e+01 0.170773 0.393220 11 0.138094e+01 0.140174 0.322763 12 0.124962e+01 0.096778 0.222839 13 0.120648e+01 0.081518 0.187703 14 0.114436e+01 0.058561 0.134843 15 0.113242e+01 0.054009 0.124361 16 0.112392e+01 0.050734 0.116819 17 0.108898e+01 0.037021 0.085243 18 0.107880e+01 0.032941 0.075850 19 0.105901e+01 0.024902 0.057339 0.100000e+01 0.000000 0.000000 0.159047e+09 8.201526 18.884711 0.464526e+07 6.667010 15.351357 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7248 -2.6196 0.0012 3.1364 -98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070 2.0068 -1.1114 -0.8954 -14.7175 0.0075 0.0070 104.5161 3.6664 -0.0027 0.4447 -48.6681 0.0487 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1914.369859 3.968E-9 6.798E-5 0.1185966 0.1319974 -1914.2378616 -1914.2369174 -1914.294217 0.8323475,0.0251002,-0.8574477,-10.8940302,-1.1598933,-0.8163784 C01 [X(C8H5Cl3O3)] 0.6455924 -1.0492667 -0.0702518 -0.2449507 -0.3167685 -0.0546753 -0.3651406 -0.5493936 -0.0908308 -0.0604018 -0.0868151 -0.0537759 -0.2404891 -0.2904349 -0.0513334 -0.3573391 -0.5720547 -0.0930992 -0.0592578 -0.0875501 -0.0517247 -0.7737418 0.0964153 -0.0499596 0.1096175 -0.0509801 0.0070946 -0.0484034 0.0059987 -0.0373862 -1.9931059 0.5080912 -0.0866046 0.5581613 -0.518165 0.0112125 -0.0807317 0.0071002 -0.2288102 -0.9164261 0.5869302 0.0235176 0.5171295 -1.0579901 -0.0372217 0.0151836 -0.0312543 -0.3750456 -0.8865921 -0.2674133 -0.0781119 -0.0887257 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-0.0384991 0.0331294 0.1219239 -0.0326349 0.0452887 0.0241008 0.0640177 -0.0097055 0.0101689 -0.0193432 -0.0344977 0.1294055 -0.008516 -0.0230841 0.0114037 -0.0674409 -0.0407418 0.3106959 -0.0690186 -0.0107152 -0.102614 0.2622053 -0.0179085 -0.0146344 -0.0151505 0.3401084 192.2518837|9.0418036|160.4429727|10.5433528|10.4943718|80.1685529 0.000002828 -0.000011221 -0.000001111 -0.000004926 0.000025061 0.000002633 0.000018398 -0.000011888 0.000000026 -0.000049180 -0.000073272 -0.000017171 -0.000041644 0.000134126 -0.000018063 0.000089346 0.000139307 -0.000007091 0.000058017 -0.000071295 -0.000002741 -0.000011621 0.000138339 0.000015800 -0.000018784 0.000087564 0.000008120 0.000008450 -0.000128009 -0.000014308 0.000069564 -0.000136614 -0.000010352 -0.000092520 0.000104663 0.000004749 -0.000046616 0.000118291 -0.000020277 -0.000017166 -0.000294064 0.000055350 -0.000007047 0.000003557 -0.000000068 -0.000014394 0.000022369 0.000001451 0.000008857 -0.000013129 0.000006089 -0.000002429 -0.000017545 -0.000005972 0.000050865 -0.000016240 0.000002936 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8418,2.8413,.4071;-2.5656,-2.35,-.4906;-4.003,.5516,-.2662;1.8754,.1377,.1727;4.6892,-2.0306,.1503;4.5794,.2118,.4031;.5243,.1495,.0619;-.1098,1.4016,.1576;-.2622,-.9841,-.1376;-1.6509,-.8822,-.2408;-1.4871,1.4998,.0549;-2.2706,.3623,-.1449;2.5508,-1.0956,.0823;4.0403,-.8428,.2351;.1836,-1.9646,-.2167;-1.9609,2.4688,.1304;2.2378,-1.791,.871;2.3831,-1.5827,-.8863;5.6376,-1.858,.2488; Gaussian 16 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C8H5Cl3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8418,2.8413,.4071;-2.5656,-2.35,-.4906;-4.003,.5516,-.2662;1.8754,.1377,.1727;4.6892,-2.0306,.1503;4.5794,.2118,.4031;.5243,.1495,.0619;-.1098,1.4016,.1576;-.2622,-.9841,-.1376;-1.6509,-.8822,-.2408;-1.4871,1.4998,.0549;-2.2706,.3623,-.1449;2.5508,-1.0956,.0823;4.0403,-.8428,.2351;.1836,-1.9646,-.2167;-1.9609,2.4688,.1304;2.2378,-1.791,.871;2.3831,-1.5827,-.8863;5.6376,-1.858,.2488; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/nu #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-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 numerouno/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 376 A 362 A 362 595 376 64 64 1153.5118915985 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0190889249 0.000000 6.274224 0.000000 5.400713 3.245881 0.000000 2.903956 5.133328 5.909253 0.000000 6.213242 7.290109 9.077223 3.552410 0.000000 4.569942 7.642797 8.615134 2.714804 2.259220 0.000000 2.732431 4.012470 4.556925 1.355693 4.701824 4.069907 0.000000 1.743722 4.530514 4.007354 2.353445 5.900060 4.844017 1.406811 0.000000 4.018654 2.701099 4.045819 2.433933 5.068980 5.016312 1.394040 2.408753 0.000000 4.527420 1.747459 2.754814 3.693987 6.455115 6.358241 2.426341 2.783746 1.396221 0.000000 2.710582 4.035060 2.707755 3.629795 7.114741 6.211461 2.422620 1.384580 2.776213 2.405860 0.000000 4.017113 2.750045 1.746957 4.164161 7.365566 6.873483 2.810557 2.416742 2.417924 1.393503 1.395644 0.000000 4.304104 5.298972 6.766558 1.408983 2.334938 2.434617 2.378465 3.649679 2.823733 4.219419 4.800090 5.042026 0.000000 4.881943 6.814427 8.178660 2.377441 1.356098 1.196256 3.657470 4.718795 4.320924 5.711164 6.006039 6.436132 1.518545 0.000000 4.890737 2.789536 4.884773 2.726455 4.521082 4.944089 2.159377 3.399628 1.079936 2.130085 3.855761 3.382614 2.539343 4.041906 0.000000 2.840787 4.896142 2.828986 4.489182 8.029241 6.924121 3.400016 2.136841 3.857482 3.385724 1.081273 2.146940 5.749948 6.855080 4.937022 0.000000 4.860336 5.023912 6.762342 2.083024 2.566316 3.116542 2.712261 4.026570 2.813999 4.145374 5.036923 5.098462 1.097084 2.133601 2.330965 6.026932 0.000000 4.860094 5.023421 6.761765 2.083006 2.567822 3.115536 2.711916 4.026187 2.813565 4.144858 5.036439 5.097922 1.097105 2.133411 2.330661 6.026449 1.775561 0.000000 6.716319 8.251125 9.950485 4.259436 0.968922 2.329745 5.496427 6.608027 5.976642 7.369749 7.878669 8.223342 3.183945 1.892637 5.474882 8.744827 3.456832 3.457774 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6939,2.9126,.0004;-2.5681,-2.447,-.0002;-4.0956,.4169,-.0002;1.8107,.232,.0004;4.6967,-1.8395,.0015;4.5195,.4128,-.0021;.4557,.1905,.0002;-.2174,1.4259,.0002;-.2991,-.9815,.0001;-1.6945,-.9336,0;-1.6012,1.4705,.0001;-2.3529,.2946,0;2.5246,-.9828,0;4.0105,-.6698,-.0006;.177,-1.9508,.0001;-2.1051,2.4272,.0001;2.3015,-1.5876,.8878;2.301,-1.5873,-.8878;5.6424,-1.6286,.0009; 0.7442522 0.2501915 0.1874667 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 362 RedAO= T EigKep= 1.22D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 3.27D-07 NBFU= 361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1914.36985904893 -1914.36985905 1 1.909135240073e+03 -6.836019288279e+03 1.859021386483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324331105 LenY= 11324189288 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. PT65.800S Mon Sep 5 12:29:20 2022 -101.57427 -101.57087 -101.56665 -19.20090 -19.19437 -19.14554 -10.33805 -10.28028 -10.27743 -10.26960 -10.26387 -10.26079 -10.21785 -10.21744 -9.48880 -9.48535 -9.48109 -7.25365 -7.25025 -7.24603 -7.24358 -7.24306 -7.24007 -7.23963 -7.23588 -7.23525 -1.14478 -1.11596 -1.05642 -0.93944 -0.89926 -0.87633 -0.84158 -0.80468 -0.76949 -0.73538 -0.67524 -0.63800 -0.61766 -0.57171 -0.55171 -0.53590 -0.51933 -0.51188 -0.50669 -0.48217 -0.46932 -0.46218 -0.44091 -0.44050 -0.42898 -0.41996 -0.40003 -0.38185 -0.37077 -0.35888 -0.35568 -0.34485 -0.32875 -0.32432 -0.32132 -0.31397 -0.27648 -0.24908 -0.05411 -0.03841 -0.02758 -0.02607 -0.01828 -0.00121 0.00339 0.01193 0.02132 0.03011 0.03199 0.03812 0.05280 0.05492 0.05680 0.06058 0.07073 0.07626 0.08135 0.08702 0.09017 0.09080 0.10096 0.10708 0.11161 0.11246 0.11841 0.11985 0.12473 0.13129 0.13703 0.13963 0.14314 0.14649 0.15192 0.15556 0.16557 0.17219 0.17582 0.18355 0.18825 0.19242 0.19565 0.20933 0.21060 0.21086 0.21302 0.21704 0.22041 0.22299 0.23061 0.23594 0.24202 0.24626 0.25542 0.25971 0.26344 0.27082 0.27917 0.28338 0.28975 0.29781 0.29820 0.30102 0.30190 0.30801 0.31129 0.33196 0.33970 0.34790 0.36789 0.37600 0.38094 0.38456 0.41921 0.42380 0.43904 0.44506 0.45184 0.45209 0.46036 0.46879 0.46994 0.47834 0.48131 0.48386 0.49479 0.52163 0.52165 0.52959 0.54783 0.55413 0.57425 0.58086 0.58449 0.59019 0.59371 0.61283 0.62062 0.62440 0.63536 0.64684 0.65873 0.65936 0.67132 0.68644 0.69810 0.72566 0.75087 0.76933 0.80456 0.81310 0.81812 0.83665 0.83905 0.84535 0.84892 0.85056 0.85465 0.85978 0.86129 0.87091 0.89567 0.90322 0.90827 0.91964 0.92694 0.93653 0.94366 0.95600 0.95857 0.97170 0.97303 0.99791 1.00218 1.02909 1.03653 1.04143 1.05883 1.07785 1.09492 1.12184 1.13673 1.15887 1.16775 1.18855 1.20741 1.21018 1.22358 1.22563 1.22686 1.23992 1.25030 1.28281 1.28589 1.29990 1.31119 1.32003 1.35008 1.35875 1.43767 1.45754 1.46078 1.48061 1.51081 1.53522 1.53648 1.55150 1.55514 1.56532 1.59194 1.62817 1.62843 1.65789 1.66051 1.70289 1.72833 1.75163 1.75559 1.76639 1.79225 1.85103 1.85635 1.85794 1.88140 1.92851 1.95841 1.96512 1.98350 1.99436 2.01056 2.05623 2.06040 2.08171 2.12362 2.13898 2.17993 2.21299 2.23034 2.23395 2.26774 2.27703 2.28818 2.29687 2.35443 2.36202 2.40645 2.42007 2.45225 2.47223 2.49733 2.50398 2.51276 2.55585 2.55856 2.58061 2.59890 2.60782 2.61854 2.67283 2.72630 2.73681 2.74148 2.75989 2.76322 2.83306 2.83775 2.85790 2.85847 2.88189 2.94242 3.01763 3.01829 3.03999 3.04137 3.04608 3.07536 3.13387 3.13849 3.16362 3.20093 3.21440 3.21566 3.27028 3.33962 3.36415 3.39868 3.48999 3.51000 3.57214 3.65496 3.72028 3.76142 3.77630 3.81592 3.88923 4.01449 4.03498 4.11059 4.17439 4.21960 4.81192 4.91561 4.98416 5.03491 5.14046 5.33547 5.40981 5.57096 5.79002 5.85390 9.75320 9.79165 9.80276 23.42826 23.78722 23.81901 23.82857 23.88609 23.95420 24.04202 24.10034 25.77363 25.83255 25.86409 26.06948 26.12612 26.28101 26.48589 26.63095 26.78007 49.83235 49.94438 49.98339 215.74261 215.78521 215.79893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H 0.313662 0.513089 0.498877 -0.021554 -0.217404 -0.275239 -2.207246 1.794810 -0.963155 0.751227 -0.859009 -0.221824 -0.327330 0.240850 0.154691 0.175544 0.184464 0.184457 0.281091 -0.00000 1.7248 -2.6196 0.0012 3.1364 -98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070 2.0068 -1.1114 -0.8954 -14.7175 0.0075 0.0070 104.5161 3.6664 -0.0027 0.4447 -48.6681 0.0487 14.1208 -2.7821 -0.0081 0.0308 -4078.5811 -1631.7748 -116.7413 -327.0867 0.3016 27.7427 0.0130 -0.0049 -0.0040 -1041.9525 -797.0759 -302.3304 0.1256 -0.0288 -4.2322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-09-05T00:00:00.000 0 Wavefunction numerouno/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1914.369859 RMSD=6.241e-09 Dipole=0.6455924,-1.0492667,-0.0702518 Quadrupole=0.8323473,0.0251004,-0.8574477,-10.8940308,-1.1598933,-0.8163784 PG=C01 [X(C8H5Cl3O3)] 0 0.8417631828 2.8413390234 0.4071048662 0 -2.5656278739 -2.3499709638 -0.4905971083 0 -4.0029925228 0.5516446413 -0.2662026861 0 1.8753860405 0.1377087409 0.1726525026 0 4.6892243907 -2.0305696519 0.1503373972 0 4.5793768587 0.2117775194 0.4030993168 0 0.5242764888 0.1494606268 0.0618929604 0 -0.1098144068 1.401613589 0.1575922145 0 -0.2621956034 -0.9841167808 -0.1376382221 0 -1.6508614984 -0.8821740392 -0.2408196625 0 -1.4870859322 1.4998162469 0.0549224721 0 -2.2705770292 0.3622514401 -0.1448524164 0 2.5507530933 -1.095558729 0.0822915048 0 4.0403037442 -0.8428323709 0.235089181 0 0.183552585 -1.9645824798 -0.2167447632 0 -1.960866501 2.4688314183 0.1303777912 0 2.2378455736 -1.7910080409 0.8709812194 0 2.3830509604 -1.582684172 -0.8863276579 0 5.6375643057 -1.8580403336 0.2488030615 Gaussian 16 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C8H5Cl3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8418,2.8413,.4071;-2.5656,-2.35,-.4906;-4.003,.5516,-.2662;1.8754,.1377,.1727;4.6892,-2.0306,.1503;4.5794,.2118,.4031;.5243,.1495,.0619;-.1098,1.4016,.1576;-.2622,-.9841,-.1376;-1.6509,-.8822,-.2408;-1.4871,1.4998,.0549;-2.2706,.3623,-.1449;2.5508,-1.0956,.0823;4.0403,-.8428,.2351;.1836,-1.9646,-.2167;-1.9609,2.4688,.1304;2.2378,-1.791,.871;2.3831,-1.5827,-.8863;5.6376,-1.858,.2488; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/nu #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum numerouno/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 376 A 362 A 362 595 376 64 64 1153.5118915985 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0190889249 0.000000 6.274224 0.000000 5.400713 3.245881 0.000000 2.903956 5.133328 5.909253 0.000000 6.213242 7.290109 9.077223 3.552410 0.000000 4.569942 7.642797 8.615134 2.714804 2.259220 0.000000 2.732431 4.012470 4.556925 1.355693 4.701824 4.069907 0.000000 1.743722 4.530514 4.007354 2.353445 5.900060 4.844017 1.406811 0.000000 4.018654 2.701099 4.045819 2.433933 5.068980 5.016312 1.394040 2.408753 0.000000 4.527420 1.747459 2.754814 3.693987 6.455115 6.358241 2.426341 2.783746 1.396221 0.000000 2.710582 4.035060 2.707755 3.629795 7.114741 6.211461 2.422620 1.384580 2.776213 2.405860 0.000000 4.017113 2.750045 1.746957 4.164161 7.365566 6.873483 2.810557 2.416742 2.417924 1.393503 1.395644 0.000000 4.304104 5.298972 6.766558 1.408983 2.334938 2.434617 2.378465 3.649679 2.823733 4.219419 4.800090 5.042026 0.000000 4.881943 6.814427 8.178660 2.377441 1.356098 1.196256 3.657470 4.718795 4.320924 5.711164 6.006039 6.436132 1.518545 0.000000 4.890737 2.789536 4.884773 2.726455 4.521082 4.944089 2.159377 3.399628 1.079936 2.130085 3.855761 3.382614 2.539343 4.041906 0.000000 2.840787 4.896142 2.828986 4.489182 8.029241 6.924121 3.400016 2.136841 3.857482 3.385724 1.081273 2.146940 5.749948 6.855080 4.937022 0.000000 4.860336 5.023912 6.762342 2.083024 2.566316 3.116542 2.712261 4.026570 2.813999 4.145374 5.036923 5.098462 1.097084 2.133601 2.330965 6.026932 0.000000 4.860094 5.023421 6.761765 2.083006 2.567822 3.115536 2.711916 4.026187 2.813565 4.144858 5.036439 5.097922 1.097105 2.133411 2.330661 6.026449 1.775561 0.000000 6.716319 8.251125 9.950485 4.259436 0.968922 2.329745 5.496427 6.608027 5.976642 7.369749 7.878669 8.223342 3.183945 1.892637 5.474882 8.744827 3.456832 3.457774 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6939,2.9126,.0004;-2.5681,-2.447,-.0002;-4.0956,.4169,-.0002;1.8107,.232,.0004;4.6967,-1.8395,.0015;4.5195,.4128,-.0021;.4557,.1905,.0002;-.2174,1.4259,.0002;-.2991,-.9815,.0001;-1.6945,-.9336,0;-1.6012,1.4705,.0001;-2.3529,.2946,0;2.5246,-.9828,0;4.0105,-.6698,-.0006;.177,-1.9508,.0001;-2.1051,2.4272,.0001;2.3015,-1.5876,.8878;2.301,-1.5873,-.8878;5.6424,-1.6286,.0009; 0.7442522 0.2501915 0.1874667 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 362 RedAO= T EigKep= 1.22D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 3.27D-07 NBFU= 361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1914.36985904893 -1914.36985904890 0.000000000035 -1914.36985905 2 1.909135240044e+03 -6.836019288415e+03 1.859021386648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324331105 LenY= 11324189288 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 4.6150 268.65 0.0589 0.000 63 65 0.11787 63 66 -0.25227 64 65 0.62576 64 66 0.15344 -1914.20025975 2 Singlet-A 5.0406 245.97 0.0000 0.000 64 67 0.69944 3 Singlet-A 5.2469 236.30 0.0863 0.000 63 65 0.28940 64 65 -0.19648 64 66 0.55909 64 68 -0.24403 4 Singlet-A 5.4748 226.46 0.0224 0.000 63 65 0.29455 64 66 0.10393 64 68 0.62247 5 Singlet-A 5.6898 217.91 0.0051 0.000 64 69 0.66293 64 70 0.22965 6 Singlet-A 5.7598 215.26 0.0000 0.000 63 67 0.69669 7 Singlet-A 5.8378 212.38 0.0002 0.000 62 65 0.27628 62 66 -0.21846 62 68 0.59709 8 Singlet-A 5.8994 210.17 0.4361 0.000 63 65 0.53068 63 68 0.16222 64 66 -0.35471 64 68 -0.20203 9 Singlet-A 5.9619 207.96 0.0002 0.000 64 71 0.66826 10 Singlet-A 6.0934 203.47 0.0022 0.000 64 69 -0.21434 64 70 0.62223 64 72 0.21877 PT2454S Mon Sep 5 12:34:28 2022 -101.57427 -101.57087 -101.56665 -19.20090 -19.19437 -19.14554 -10.33805 -10.28028 -10.27743 -10.26960 -10.26387 -10.26079 -10.21785 -10.21744 -9.48880 -9.48535 -9.48109 -7.25365 -7.25025 -7.24603 -7.24358 -7.24306 -7.24007 -7.23963 -7.23588 -7.23525 -1.14478 -1.11596 -1.05642 -0.93944 -0.89926 -0.87633 -0.84158 -0.80468 -0.76949 -0.73538 -0.67524 -0.63800 -0.61766 -0.57171 -0.55171 -0.53590 -0.51933 -0.51188 -0.50669 -0.48217 -0.46932 -0.46218 -0.44091 -0.44050 -0.42898 -0.41996 -0.40003 -0.38185 -0.37077 -0.35888 -0.35568 -0.34485 -0.32875 -0.32432 -0.32132 -0.31397 -0.27648 -0.24908 -0.05411 -0.03841 -0.02758 -0.02607 -0.01828 -0.00121 0.00339 0.01193 0.02132 0.03011 0.03199 0.03812 0.05280 0.05492 0.05680 0.06058 0.07073 0.07626 0.08135 0.08702 0.09017 0.09080 0.10096 0.10708 0.11161 0.11246 0.11841 0.11985 0.12473 0.13129 0.13703 0.13963 0.14314 0.14649 0.15192 0.15556 0.16557 0.17219 0.17582 0.18355 0.18825 0.19242 0.19565 0.20933 0.21060 0.21086 0.21302 0.21704 0.22041 0.22299 0.23061 0.23594 0.24202 0.24626 0.25542 0.25971 0.26344 0.27082 0.27917 0.28338 0.28975 0.29781 0.29820 0.30102 0.30190 0.30801 0.31129 0.33196 0.33970 0.34790 0.36789 0.37600 0.38094 0.38456 0.41921 0.42380 0.43904 0.44506 0.45184 0.45209 0.46036 0.46879 0.46994 0.47834 0.48131 0.48386 0.49479 0.52163 0.52165 0.52959 0.54783 0.55413 0.57425 0.58086 0.58449 0.59019 0.59371 0.61283 0.62062 0.62440 0.63536 0.64684 0.65873 0.65936 0.67132 0.68644 0.69810 0.72566 0.75087 0.76933 0.80456 0.81310 0.81812 0.83665 0.83905 0.84535 0.84892 0.85056 0.85465 0.85978 0.86129 0.87091 0.89567 0.90322 0.90827 0.91964 0.92694 0.93653 0.94366 0.95600 0.95857 0.97170 0.97303 0.99791 1.00218 1.02909 1.03653 1.04143 1.05883 1.07785 1.09492 1.12184 1.13673 1.15887 1.16775 1.18855 1.20741 1.21018 1.22358 1.22563 1.22686 1.23992 1.25030 1.28281 1.28589 1.29990 1.31119 1.32003 1.35008 1.35875 1.43767 1.45754 1.46078 1.48061 1.51081 1.53522 1.53648 1.55150 1.55514 1.56532 1.59194 1.62817 1.62843 1.65789 1.66051 1.70289 1.72833 1.75163 1.75559 1.76639 1.79225 1.85103 1.85635 1.85794 1.88140 1.92851 1.95841 1.96512 1.98350 1.99436 2.01056 2.05623 2.06040 2.08171 2.12362 2.13898 2.17993 2.21299 2.23034 2.23395 2.26774 2.27703 2.28818 2.29687 2.35443 2.36202 2.40645 2.42007 2.45225 2.47223 2.49733 2.50398 2.51276 2.55585 2.55856 2.58061 2.59890 2.60782 2.61854 2.67283 2.72630 2.73681 2.74148 2.75989 2.76322 2.83306 2.83775 2.85790 2.85847 2.88189 2.94242 3.01763 3.01829 3.03999 3.04137 3.04608 3.07536 3.13387 3.13849 3.16362 3.20093 3.21440 3.21566 3.27028 3.33962 3.36415 3.39868 3.48999 3.51000 3.57214 3.65496 3.72028 3.76142 3.77630 3.81592 3.88923 4.01449 4.03498 4.11059 4.17439 4.21960 4.81192 4.91561 4.98416 5.03491 5.14046 5.33547 5.40981 5.57096 5.79002 5.85390 9.75320 9.79165 9.80276 23.42826 23.78722 23.81901 23.82857 23.88609 23.95420 24.04202 24.10034 25.77363 25.83255 25.86409 26.06948 26.12612 26.28101 26.48589 26.63095 26.78007 49.83235 49.94438 49.98339 215.74261 215.78521 215.79893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H 0.313662 0.513089 0.498877 -0.021554 -0.217404 -0.275239 -2.207246 1.794810 -0.963155 0.751227 -0.859009 -0.221824 -0.327330 0.240850 0.154691 0.175544 0.184464 0.184457 0.281091 -0.00000 1.7248 -2.6196 0.0012 3.1364 -98.3315 -101.4497 -101.2337 -14.7175 0.0075 0.0070 2.0068 -1.1114 -0.8954 -14.7175 0.0075 0.0070 104.5161 3.6664 -0.0027 0.4447 -48.6681 0.0487 14.1208 -2.7821 -0.0081 0.0308 -4078.5811 -1631.7748 -116.7413 -327.0867 0.3016 27.7427 0.0130 -0.0049 -0.0040 -1041.9525 -797.0759 -302.3304 0.1256 -0.0288 -4.2322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-09-05T00:00:00.000 0 Electronic spectrum numerouno/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1914.369859 RMSD=5.334e-10 PG=C01 [X(C8H5Cl3O3)] 0 0.8417631828 2.8413390234 0.4071048662 0 -2.5656278739 -2.3499709638 -0.4905971083 0 -4.0029925228 0.5516446413 -0.2662026861 0 1.8753860405 0.1377087409 0.1726525026 0 4.6892243907 -2.0305696519 0.1503373972 0 4.5793768587 0.2117775194 0.4030993168 0 0.5242764888 0.1494606268 0.0618929604 0 -0.1098144068 1.401613589 0.1575922145 0 -0.2621956034 -0.9841167808 -0.1376382221 0 -1.6508614984 -0.8821740392 -0.2408196625 0 -1.4870859322 1.4998162469 0.0549224721 0 -2.2705770292 0.3622514401 -0.1448524164 0 2.5507530933 -1.095558729 0.0822915048 0 4.0403037442 -0.8428323709 0.235089181 0 0.183552585 -1.9645824798 -0.2167447632 0 -1.960866501 2.4688314183 0.1303777912 0 2.2378455736 -1.7910080409 0.8709812194 0 2.3830509604 -1.582684172 -0.8863276579 0 5.6375643057 -1.8580403336 0.2488030615 Gaussian 16 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C8H5Cl3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.8418,2.8413,.4071;-2.5656,-2.35,-.4906;-4.003,.5516,-.2662;1.8754,.1377,.1727;4.6892,-2.0306,.1503;4.5794,.2118,.4031;.5243,.1495,.0619;-.1098,1.4016,.1576;-.2622,-.9841,-.1376;-1.6509,-.8822,-.2408;-1.4871,1.4998,.0549;-2.2706,.3623,-.1449;2.5508,-1.0956,.0823;4.0403,-.8428,.2351;.1836,-1.9646,-.2167;-1.9609,2.4688,.1304;2.2378,-1.791,.871;2.3831,-1.5827,-.8863;5.6376,-1.858,.2488; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/nu #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-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 numerouno/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 699 A 615 A 615 918 699 64 64 1153.5118915985 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0190889249 0.000000 6.274224 0.000000 5.400713 3.245881 0.000000 2.903956 5.133328 5.909253 0.000000 6.213242 7.290109 9.077223 3.552410 0.000000 4.569942 7.642797 8.615134 2.714804 2.259220 0.000000 2.732431 4.012470 4.556925 1.355693 4.701824 4.069907 0.000000 1.743722 4.530514 4.007354 2.353445 5.900060 4.844017 1.406811 0.000000 4.018654 2.701099 4.045819 2.433933 5.068980 5.016312 1.394040 2.408753 0.000000 4.527420 1.747459 2.754814 3.693987 6.455115 6.358241 2.426341 2.783746 1.396221 0.000000 2.710582 4.035060 2.707755 3.629795 7.114741 6.211461 2.422620 1.384580 2.776213 2.405860 0.000000 4.017113 2.750045 1.746957 4.164161 7.365566 6.873483 2.810557 2.416742 2.417924 1.393503 1.395644 0.000000 4.304104 5.298972 6.766558 1.408983 2.334938 2.434617 2.378465 3.649679 2.823733 4.219419 4.800090 5.042026 0.000000 4.881943 6.814427 8.178660 2.377441 1.356098 1.196256 3.657470 4.718795 4.320924 5.711164 6.006039 6.436132 1.518545 0.000000 4.890737 2.789536 4.884773 2.726455 4.521082 4.944089 2.159377 3.399628 1.079936 2.130085 3.855761 3.382614 2.539343 4.041906 0.000000 2.840787 4.896142 2.828986 4.489182 8.029241 6.924121 3.400016 2.136841 3.857482 3.385724 1.081273 2.146940 5.749948 6.855080 4.937022 0.000000 4.860336 5.023912 6.762342 2.083024 2.566316 3.116542 2.712261 4.026570 2.813999 4.145374 5.036923 5.098462 1.097084 2.133601 2.330965 6.026932 0.000000 4.860094 5.023421 6.761765 2.083006 2.567822 3.115536 2.711916 4.026187 2.813565 4.144858 5.036439 5.097922 1.097105 2.133411 2.330661 6.026449 1.775561 0.000000 6.716319 8.251125 9.950485 4.259436 0.968922 2.329745 5.496427 6.608027 5.976642 7.369749 7.878669 8.223342 3.183945 1.892637 5.474882 8.744827 3.456832 3.457774 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;2;3;4;5;6;15;16;17;18;19/rA:19nCl0Cl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6939,2.9126,.0004;-2.5681,-2.447,-.0002;-4.0956,.4169,-.0002;1.8107,.232,.0004;4.6967,-1.8395,.0015;4.5195,.4128,-.0021;.4557,.1905,.0002;-.2174,1.4259,.0002;-.2991,-.9815,.0001;-1.6945,-.9336,0;-1.6012,1.4705,.0001;-2.3529,.2946,0;2.5246,-.9828,0;4.0105,-.6698,-.0006;.177,-1.9508,.0001;-2.1051,2.4272,.0001;2.3015,-1.5876,.8878;2.301,-1.5873,-.8878;5.6424,-1.6286,.0009; 0.7442522 0.2501915 0.1874667 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 615 RedAO= T EigKep= 1.19D-06 NBF= 615 NBsUse= 612 1.00D-06 EigRej= 8.80D-07 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 686 684 684 684 686 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1914.37149800467 -1914.42431693152 -0.052818926848 -1914.42402854702 0.000288384496 -1914.42483556352 -0.000807016497 -1914.42487097920 -0.000035415680 -1914.42487551936 -0.000004540158 -1914.42487746494 -0.000001945576 -1914.42487748732 -0.000000022386 -1914.42487749535 -0.000000008030 -1914.42487749601 -0.000000000659 -1914.42487749604 -0.000000000032 -1914.42487749602 0.000000000027 -1914.42487749603 -0.000000000010 -1914.42487750 13 1.908905369537e+03 -6.836178840028e+03 1.859355790321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323631833 LenY= 11323142533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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28.57858 50.12591 50.24369 50.47169 215.98095 216.08206 216.17055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O C C C C C C C C H H H H H -0.303529 -0.206993 -0.181567 -0.600124 -0.527209 -0.675247 0.370958 0.659065 -0.755880 0.442876 -0.492942 0.365045 0.292232 0.675021 0.152028 0.157376 0.184188 0.184243 0.260457 -0.00000 1.6899 -2.5836 0.0013 3.0872 -98.4773 -101.0515 -100.7221 -14.4466 0.0080 0.0064 1.6064 -0.9678 -0.6385 -14.4466 0.0080 0.0064 99.9601 2.8866 -0.0025 1.9676 -48.9433 0.0507 13.6943 -2.6878 -0.0074 0.0285 -4095.4963 -1629.7182 -115.5123 -322.1898 0.3094 23.4599 0.0098 -0.0041 -0.0040 -1033.8970 -794.4430 -300.7794 0.1148 -0.0246 -3.9125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-09-05T00:00:00.000 0 Single Point numerouno/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1914.4248775 RMSD=3.118e-09 Dipole=0.6323316,-1.0346829,-0.0695804 Quadrupole=0.5500553,0.1168666,-0.6669219,-10.6786503,-1.1732443,-0.8106827 PG=C01 [X(C8H5Cl3O3)] 0 0.8417631828 2.8413390234 0.4071048662 0 -2.5656278739 -2.3499709638 -0.4905971083 0 -4.0029925228 0.5516446413 -0.2662026861 0 1.8753860405 0.1377087409 0.1726525026 0 4.6892243907 -2.0305696519 0.1503373972 0 4.5793768587 0.2117775194 0.4030993168 0 0.5242764888 0.1494606268 0.0618929604 0 -0.1098144068 1.401613589 0.1575922145 0 -0.2621956034 -0.9841167808 -0.1376382221 0 -1.6508614984 -0.8821740392 -0.2408196625 0 -1.4870859322 1.4998162469 0.0549224721 0 -2.2705770292 0.3622514401 -0.1448524164 0 2.5507530933 -1.095558729 0.0822915048 0 4.0403037442 -0.8428323709 0.235089181 0 0.183552585 -1.9645824798 -0.2167447632 0 -1.960866501 2.4688314183 0.1303777912 0 2.2378455736 -1.7910080409 0.8709812194 0 2.3830509604 -1.582684172 -0.8863276579 0 5.6375643057 -1.8580403336 0.2488030615