Gaussian 16 GINC-DUBNIO APULGAR Optimization dicamba CONF4 octanol EM64L-G16RevC.01 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 56 56 338 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(C8H6Cl2O3)] C1[X(C8H6Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 214.9897999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.6863,-1.6256,-.2107;-3.3252,-.1491,.2444;-1.0523,1.7503,.3009;2.3537,1.1548,1.2419;1.8105,2.0483,-.7338;.6455,.1239,.0466;-.7039,.4615,.1191;1.0144,-1.2085,-.0882;-1.6589,-.552,.0686;.0612,-2.2082,-.1659;-1.2795,-1.875,-.0741;1.6598,1.2194,.1238;-1.4858,2.4463,-.87;.3532,-3.242,-.2831;-2.0279,-2.6543,-.1134;-2.3294,1.9518,-1.3532;-.6743,2.5491,-1.5909;-1.8012,3.4349,-.5446;3.0285,1.8523,1.2649; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4122218/Gau-53682.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4122218/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/dicam #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 dicamba CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 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 3 4 4 5 6 6 6 7 8 9 10 10 11 13 13 13 8 9 7 13 12 19 12 7 8 12 9 10 11 11 14 15 16 17 18 1.7275 1.7233 1.3474 1.4294 1.3175 0.9708 1.2022 1.3928 1.3891 1.4949 1.3934 1.3835 1.3838 1.3845 1.0807 1.0812 1.0908 1.0903 1.0876 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 12 7 7 8 3 3 6 1 1 6 2 2 7 8 8 11 9 9 10 4 4 5 3 3 3 16 16 17 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 8 12 12 6 9 9 6 10 10 7 11 11 11 14 14 10 15 15 5 6 6 16 17 18 17 18 18 115.7016 110.5494 119.6563 118.4934 121.8497 119.296 121.5596 119.0659 119.7026 119.2316 121.0381 119.2718 119.9426 120.7476 119.3117 120.7433 119.9395 120.1576 120.2107 119.6316 124.9673 111.4259 123.6068 112.13 111.2137 106.5928 108.9936 108.68 109.1421 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 13 13 7 7 7 19 19 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 1 1 6 6 2 2 7 7 8 8 14 14 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 13 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 16 17 18 5 6 3 9 3 9 1 10 1 10 4 5 4 5 2 11 2 11 11 14 11 14 10 15 10 15 9 15 9 15 101.5205 -81.7322 56.8211 -65.5046 175.6341 -2.0434 178.0319 177.4929 0.6637 -2.2153 -179.0444 178.7544 0.6855 -1.5475 -179.6165 111.7847 -68.1412 -67.9168 112.1573 -0.0747 -177.8312 176.6799 -1.0765 -179.7011 1.1535 -1.6232 179.2314 -177.601 2.3202 0.1405 -179.9383 1.2035 -178.7181 -179.644 0.4343 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 351 A 338 A 550 351 1001.7821501963 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= 338 RedAO= T EigKep= 1.37D-06 NBF= 338 NBsUse= 337 1.00D-06 EigRej= 5.46D-07 NBFU= 337 Berny optimization. local minimum Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00255 0.01823 0.02188 0.02248 0.02275 0.02290 0.02298 0.02301 0.02363 0.02690 0.02744 0.03692 0.06821 0.10275 0.10774 0.14031 0.15986 0.16001 0.16075 0.16259 0.16463 0.20254 0.22479 0.24373 0.24886 0.25002 0.25042 0.25374 0.25591 0.27779 0.29114 0.32829 0.33239 0.33912 0.34939 0.35123 0.35394 0.35847 0.35906 0.38068 0.43021 0.44854 0.48012 0.48515 0.49178 0.51115 0.53293 0.55562 0.60357 0.99846 -2.82840015e-09 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 3.32546 3.31450 2.58045 2.74087 2.52482 1.84084 2.28574 2.64660 2.63439 2.83838 2.64422 2.62664 2.62712 2.62775 2.04491 2.04600 2.06423 2.06418 2.05779 2.01428 1.91072 2.08899 2.05333 2.14076 2.07251 2.13223 2.07645 2.09288 2.07702 2.11312 2.08767 2.08672 2.10859 2.08212 2.10297 2.09807 2.09690 2.09301 2.09324 2.16968 1.95501 2.15847 1.93564 1.91882 1.84487 1.92446 1.91655 1.92210 1.73953 -1.47060 1.03636 -1.09652 3.11264 -0.02193 3.12692 3.08684 0.01155 -0.07017 3.13773 3.12723 0.00545 0.00186 -3.11992 1.84182 -1.29256 -1.31568 1.83312 0.02798 -3.09122 3.10089 -0.01831 -3.13783 0.01063 -0.01587 3.13259 -3.11121 0.02239 0.00800 -3.14158 0.00911 -3.12449 -3.13933 0.01026 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00032 0.00031 0.00032 -0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00005 -0.00002 0.00032 0.00033 0.00033 0.00034 -0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00009 -0.00004 -0.00010 -0.00009 -0.00010 -0.00000 0.00000 0.00004 -0.00001 0.00009 0.00004 -0.00002 -0.00001 -0.00006 -0.00006 0.00004 0.00005 0.00009 0.00010 0.00001 -0.00004 0.00006 0.00002 0.00003 -0.00000 0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00005 0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00007 -0.00005 0.00022 0.00022 0.00021 -0.00004 -0.00003 0.00003 0.00001 0.00009 0.00007 -0.00005 -0.00001 -0.00011 -0.00007 0.00036 0.00038 0.00042 0.00044 0.00000 -0.00003 0.00002 -0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 3.32546 3.31450 2.58042 2.74093 2.52483 1.84083 2.28572 2.64664 2.63439 2.83839 2.64422 2.62664 2.62712 2.62775 2.04491 2.04600 2.06423 2.06417 2.05779 2.01426 1.91073 2.08898 2.05331 2.14078 2.07253 2.13222 2.07645 2.09290 2.07699 2.11313 2.08766 2.08671 2.10860 2.08212 2.10297 2.09807 2.09690 2.09301 2.09325 2.16968 1.95498 2.15850 1.93560 1.91881 1.84487 1.92449 1.91656 1.92211 1.73946 -1.47065 1.03658 -1.09630 3.11285 -0.02197 3.12690 3.08687 0.01157 -0.07008 3.13780 3.12718 0.00544 0.00175 -3.11999 1.84219 -1.29219 -1.31526 1.83356 0.02798 -3.09125 3.10091 -0.01831 -3.13778 0.01065 -0.01586 3.13257 -3.11124 0.02238 0.00800 -3.14157 0.00911 -3.12450 -3.13931 0.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000724 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.766380e-09 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 3 4 4 5 6 6 6 7 8 9 10 10 11 13 13 13 8 9 7 13 12 19 12 7 8 12 9 10 11 11 14 15 16 17 18 1.7598 1.754 1.3655 1.4504 1.3361 0.9741 1.2096 1.4005 1.3941 1.502 1.3993 1.39 1.3902 1.3905 1.0821 1.0827 1.0923 1.0923 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 12 7 7 8 3 3 6 1 1 6 2 2 7 8 8 11 9 9 10 4 4 5 3 3 3 16 16 17 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 8 12 12 6 9 9 6 10 10 7 11 11 11 14 14 10 15 15 5 6 6 16 17 18 17 18 18 115.4095 109.4763 119.6904 117.6471 122.6563 118.7459 122.1679 118.972 119.9132 119.0046 121.0727 119.6146 119.56 120.8131 119.2968 120.4915 120.2105 120.1438 119.9206 119.934 124.3137 112.0138 123.6711 110.9041 109.9405 105.7035 110.2633 109.81 110.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 13 13 7 7 7 19 19 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 1 1 6 6 2 2 7 7 8 8 14 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 13 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 16 17 18 5 6 3 9 3 9 1 10 1 10 4 5 4 5 2 11 2 11 11 14 11 14 10 15 10 15 9 15 9 99.6676 -84.259 59.379 -62.8259 178.3411 -1.2564 179.1596 176.8629 0.662 -4.0205 179.7786 179.1773 0.3123 0.1068 -178.7582 105.5287 -74.0584 -75.3828 105.03 1.6029 -177.1139 177.6678 -1.0491 -179.7843 0.6088 -0.9092 179.4839 -178.259 1.2831 0.4586 -179.9993 0.5218 -179.0202 -179.8702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0205002450 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.6863,-1.6256,-.2107;-3.3252,-.1491,.2444;-1.0523,1.7503,.3009;2.3537,1.1548,1.2419;1.8105,2.0483,-.7338;.6455,.1239,.0466;-.7039,.4615,.1191;1.0144,-1.2085,-.0882;-1.6589,-.5519,.0686;.0612,-2.2082,-.1659;-1.2795,-1.875,-.0742;1.6598,1.2194,.1238;-1.4858,2.4463,-.87;.3532,-3.242,-.2831;-2.0279,-2.6544,-.1134;-2.3294,1.9518,-1.3532;-.6743,2.5491,-1.5909;-1.8012,3.4349,-.5446;3.0285,1.8523,1.2649; 0.000000 6.206824 0.000000 5.063073 2.962557 0.000000 3.154598 5.911351 3.583337 0.000000 3.812893 5.671059 3.058582 2.235291 0.000000 2.700353 3.984906 2.364719 2.325834 2.381125 0.000000 3.994738 2.694338 1.347353 3.330168 3.093218 1.392831 0.000000 1.727524 4.479323 3.629927 3.024582 3.414316 1.389071 2.405016 0.000000 4.484542 1.723288 2.392096 4.515553 4.409325 2.401511 1.393399 2.757130 0.000000 2.689332 3.984429 4.138461 4.306645 4.636867 2.413538 2.791706 1.383454 2.399315 0.000000 3.975994 2.695360 3.651698 4.910400 5.037489 2.777746 2.414096 2.388799 1.383753 1.384542 0.000000 3.042915 5.170784 2.769196 1.317460 1.202226 1.494949 2.482241 2.521110 3.762215 3.793091 4.272477 0.000000 5.866892 3.370613 1.429396 4.568238 3.323025 3.282596 2.351383 4.496541 3.146448 4.955048 4.398780 3.519573 0.000000 2.839215 4.834790 5.219119 5.065528 5.505864 3.394633 3.872352 2.147162 3.377682 1.080667 2.139694 4.666537 6.006891 0.000000 4.826133 2.843822 4.530365 5.961961 6.101970 3.858933 3.393448 3.368476 2.142295 2.136877 1.081208 5.353628 5.184856 2.458471 0.000000 6.265772 2.820903 2.099434 5.413009 4.187149 3.761689 2.651608 4.771609 2.956306 4.942652 4.169237 4.316452 1.090766 5.942822 4.779601 0.000000 5.534147 4.204247 2.088011 4.374631 2.675822 3.210118 2.698779 4.385141 3.652394 5.020310 4.715917 3.186947 1.090303 6.025240 5.575991 1.775571 0.000000 6.771840 3.973655 2.028261 5.064916 3.873402 4.159145 3.238216 5.449488 4.036258 5.954532 5.356195 4.163427 1.087567 7.020784 6.108734 1.769876 1.774606 0.000000 3.793473 6.739112 4.194297 0.970774 2.348702 3.185978 4.144622 3.905899 5.402129 5.228737 5.851926 1.891023 5.028781 5.958648 6.912092 5.964156 4.727764 5.394892 0.000000 C8H6Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.8891,-1.2635,-.2533;-3.2651,-.651,.2718;-1.2799,1.5469,.3431;2.1848,1.4199,1.2484;1.5027,2.2592,-.7078;.6261,.1786,.0488;-.7564,.3226,.1371;1.1765,-1.0867,-.1112;-1.5606,-.8137,.0767;.3719,-2.2087,-.1986;-1.0013,-2.0681,-.0912;1.4779,1.404,.1368;-1.818,2.1935,-.8125;.8046,-3.1895,-.3354;-1.6336,-2.9439,-.1379;-2.5889,1.5934,-1.2977;-1.0361,2.4203,-1.5377;-2.2656,3.123,-.4682;2.7556,2.2046,1.2781; 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0.000000 6.281971 0.000000 5.113533 3.015891 0.000000 3.328860 5.919730 3.488999 0.000000 3.794774 5.747344 3.130272 2.251703 0.000000 2.736222 4.028571 2.380247 2.354897 2.394488 0.000000 4.038715 2.731284 1.365516 3.306506 3.135744 1.400523 0.000000 1.759756 4.522306 3.653143 3.125433 3.399761 1.394061 2.416398 0.000000 4.528551 1.753960 2.420147 4.519463 4.443054 2.412031 1.399263 2.768865 0.000000 2.720429 4.020706 4.169545 4.398956 4.632142 2.423955 2.805279 1.389957 2.409949 0.000000 4.014957 2.723037 3.684404 4.963525 5.051705 2.790037 2.425596 2.399410 1.390211 1.390547 0.000000 3.093118 5.209387 2.758847 1.336078 1.209559 1.502005 2.483893 2.541483 3.772056 3.816338 4.291402 0.000000 5.910047 3.459471 1.450408 4.454816 3.335334 3.293567 2.380750 4.521295 3.205817 5.003385 4.459644 3.474309 0.000000 2.857459 4.872047 5.251591 5.178076 5.489090 3.404375 3.887388 2.151594 3.391443 1.082120 2.149165 4.690886 6.057789 0.000000 4.867108 2.856694 4.562165 6.018258 6.115934 3.872702 3.403954 3.382488 2.146273 2.146716 1.082698 5.373977 5.251839 2.475335 0.000000 6.330127 2.896815 2.104164 5.327822 4.194748 3.781789 2.677000 4.812100 3.019795 5.008684 4.243690 4.283942 1.092345 6.015709 4.861909 0.000000 5.521009 4.263875 2.092243 4.235485 2.628880 3.171126 2.687283 4.355240 3.669271 5.016202 4.728929 3.092608 1.092318 6.022138 5.598317 1.792446 0.000000 6.792818 4.087810 2.035788 4.890789 3.874383 4.154733 3.261746 5.460710 4.101078 5.997460 5.421083 4.091416 1.088937 7.066538 6.185963 1.784725 1.788177 0.000000 3.961816 6.738094 4.089797 0.974129 2.344208 3.207103 4.115981 3.995897 5.399628 5.315177 5.899179 1.897873 4.880489 6.068452 6.963369 5.843752 4.554077 5.175724 0.000000 C8H6Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.9224,-1.3031,-.2301;-3.3079,-.6546,.2454;-1.2696,1.5654,.3589;2.0904,1.5348,1.2982;1.5724,2.199,-.79;.6317,.1659,.0557;-.7579,.3184,.1405;1.1784,-1.1069,-.1012;-1.5696,-.8197,.0793;.3659,-2.2317,-.1818;-1.0133,-2.0832,-.0852;1.4743,1.4077,.1195;-1.7624,2.2512,-.8203;.7999,-3.2144,-.3119;-1.655,-2.954,-.1307;-2.5584,1.6778,-1.3006;-.9427,2.4217,-1.5219;-2.1556,3.2026,-.4652;2.6352,2.3423,1.2945; 0.9171026 0.4895094 0.3444087 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= 348 348 348 348 348 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= 338 RedAO= T EigKep= 1.28D-06 NBF= 338 NBsUse= 337 1.00D-06 EigRej= 5.73D-07 NBFU= 337 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= 348 348 348 348 348 MxSgAt= 19 MxSgA2= 19. 1 -8.68701622e-02 -5.46918269e-01 -1.61843533e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.014530784 -0.005801134 -0.001609826 -0.014867265 0.002117846 0.001407956 -0.000461682 0.009914917 0.008414101 0.007132198 -0.000919809 0.014543399 0.002615800 0.011166980 -0.010380056 0.001290076 0.000440268 0.000813355 0.002124485 -0.006401030 -0.002666196 -0.005392330 0.001181559 -0.000141906 0.005299056 -0.002662540 0.000375627 -0.000598498 -0.004851885 0.000077769 -0.001954954 -0.004429695 -0.001141362 -0.009031961 -0.006809278 -0.002875002 -0.004224022 0.007800212 -0.008890495 0.000872765 -0.000894851 -0.000252076 -0.001269824 -0.000407502 0.000183056 -0.001243998 -0.002057793 0.000593698 0.003214266 -0.001023984 0.000257482 -0.000034904 0.001067287 0.001678124 0.002000007 0.002570433 -0.000387648 0.014867265 0.005373684 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1454.76356965205 -1454.76357150113 -0.000001849088 -1454.76357152260 -0.000000021461 -1454.76357152590 -0.000000003304 -1454.76357152727 -0.000000001366 -1454.76357152735 -0.000000000085 -1454.76357152734 0.000000000014 -1454.76357152740 -0.000000000061 -1454.76357152739 0.000000000011 -1454.76357153 9 1.450528061778e+03 -5.421825755382e+03 1.524144328131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605773030 LenY= 6605649388 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) PT30481.900S Tue Sep 6 22:22:39 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 O O O C C C C C C C C H H H H H H 0.448995 0.330108 -0.154754 -0.124437 -0.323200 -0.174548 -0.240120 -0.056242 1.214574 -0.728778 -0.566972 -0.521692 -0.318893 0.185418 0.190435 0.163128 0.175078 0.175876 0.326025 -0.00000 -101.57018 -101.56840 -19.18927 -19.16177 -19.13992 -10.33713 -10.26737 -10.26203 -10.25440 -10.22212 -10.21888 -10.20609 -10.20265 -9.48475 -9.48295 -7.24941 -7.24764 -7.23955 -7.23921 -7.23781 -7.23731 -1.13416 -1.07785 -1.04634 -0.92100 -0.89107 -0.84150 -0.79618 -0.74929 -0.70650 -0.68590 -0.62240 -0.61615 -0.54749 -0.53274 -0.52581 -0.51204 -0.48768 -0.47704 -0.46241 -0.46028 -0.44809 -0.42866 -0.41825 -0.40915 -0.40259 -0.38142 -0.36917 -0.34925 -0.33462 -0.33052 -0.33024 -0.31512 -0.30204 -0.27591 -0.25759 -0.05094 -0.03854 -0.02297 -0.00482 0.00326 0.00410 0.01814 0.02822 0.03371 0.04296 0.04683 0.05263 0.05805 0.06253 0.07581 0.07870 0.08237 0.08969 0.09488 0.09854 0.10243 0.10653 0.10758 0.11308 0.12759 0.13230 0.13947 0.14130 0.14836 0.15099 0.15518 0.15957 0.16733 0.17197 0.17815 0.18714 0.19136 0.19334 0.19906 0.20536 0.20920 0.21384 0.22234 0.22632 0.23394 0.23528 0.24290 0.24572 0.24768 0.25289 0.26211 0.26419 0.27128 0.27645 0.27925 0.29266 0.29853 0.30365 0.30787 0.31004 0.32617 0.33429 0.33797 0.34357 0.34943 0.35898 0.36348 0.37278 0.38354 0.40603 0.42675 0.43529 0.44485 0.45393 0.45609 0.46778 0.47360 0.47870 0.48041 0.50621 0.51921 0.52342 0.52654 0.53518 0.54700 0.55139 0.57111 0.58301 0.58967 0.60030 0.61948 0.62757 0.63962 0.65825 0.66557 0.66772 0.68093 0.68554 0.69616 0.70722 0.72177 0.73324 0.74072 0.75397 0.79152 0.82133 0.82819 0.83568 0.84269 0.85299 0.85526 0.86356 0.86789 0.88346 0.89300 0.90337 0.90954 0.92706 0.94243 0.94478 0.94931 0.96327 0.99714 1.01132 1.02218 1.04027 1.04778 1.05335 1.09771 1.11791 1.13115 1.15591 1.17409 1.17904 1.19691 1.20645 1.21681 1.22544 1.23930 1.25708 1.27909 1.29387 1.30101 1.32054 1.33759 1.35316 1.38710 1.40433 1.43941 1.45511 1.46290 1.49356 1.50317 1.52412 1.55091 1.55998 1.57477 1.57508 1.59635 1.63652 1.64297 1.65300 1.68233 1.69968 1.71709 1.73004 1.74914 1.76435 1.78069 1.80466 1.83775 1.86655 1.86906 1.89056 1.90582 1.91411 1.93382 1.95949 1.99036 2.00187 2.01327 2.04524 2.09926 2.12739 2.14585 2.16608 2.19643 2.21020 2.22957 2.27524 2.30521 2.30845 2.33896 2.36952 2.38137 2.43691 2.43884 2.49086 2.51716 2.52534 2.53700 2.55361 2.58410 2.60020 2.62270 2.63282 2.66471 2.69300 2.70569 2.72755 2.76043 2.76383 2.77182 2.78131 2.82869 2.85367 2.86216 2.88443 2.90508 2.99345 3.01199 3.04188 3.06265 3.07608 3.08490 3.12393 3.13610 3.17604 3.18750 3.23193 3.25502 3.31918 3.34039 3.36158 3.39789 3.40495 3.54079 3.57961 3.60653 3.72384 3.80300 3.81233 3.82187 3.86101 3.92561 3.99831 4.04606 4.05918 4.18244 4.22292 4.82400 4.98137 5.07611 5.14254 5.17854 5.33354 5.39023 5.58620 5.72340 5.83923 9.78079 9.79321 23.42542 23.79447 23.84120 23.90540 23.92300 24.00022 24.04123 24.13512 25.83921 25.86118 26.13197 26.24106 26.61174 26.68128 49.87201 49.94937 49.98138 215.77574 215.78842 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 O O O C C C C C C C C H H H H H H 0.472398 0.345790 -0.163701 -0.120968 -0.295857 -0.258510 -0.254748 -0.035155 1.296163 -0.752283 -0.516117 -0.640208 -0.305396 0.189056 0.193880 0.167067 0.177244 0.178746 0.322598 -0.00000 -1.74866603e-01 -4.72756044e-01 -3.88452094e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4445 -1.2016 -0.0987 1.2850 -88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815 -2.1359 8.5694 -6.4335 1.7348 7.7972 3.6815 22.6035 -0.5725 2.9289 -2.6462 28.2370 6.6939 -0.0033 8.0334 9.9403 21.1685 -2222.0836 -1176.7644 -242.4909 46.0177 43.8432 16.4754 51.3988 9.8929 6.9799 -539.6419 -427.4169 -261.8170 32.9547 57.6428 5.7450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1454.7635715 5.119E-9 8.405E-6 -1.0715918,5.9157576,-4.8441658,2.3685637,6.0838416,1.8244201 C01 [X(C8H6Cl2O3)] -0.2371871 -0.44515 -0.0341947 0.000002086 0.000003249 -0.000009622 0.000005769 -0.000004891 0.000008168 0.000001508 -0.000026448 0.000015216 0.000001250 0.000001415 -0.000008625 -0.000005559 -0.000002068 0.000003371 0.000005336 -0.000016387 -0.000005773 -0.000002610 0.000022303 0.000006002 0.000004892 0.000010019 -0.000002089 -0.000004999 -0.000001287 0.000007226 -0.000002924 -0.000002550 0.000000272 0.000008472 -0.000005758 0.000001940 0.000003059 0.000016485 -0.000013948 -0.000008915 0.000013478 -0.000017989 0.000005098 0.000000783 -0.000002308 0.000003745 -0.000002597 0.000005185 -0.000005535 -0.000004956 0.000010174 -0.000007651 -0.000001866 0.000004631 -0.000005135 -0.000003053 0.000005974 0.000002115 0.000004128 -0.000007804 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.7157,-1.6681,-.2323;-3.3689,-.1798,.2424;-1.0493,1.7456,.333;2.2778,1.2702,1.2697;1.8498,1.9788,-.8243;.645,.0993,.0415;-.7112,.4389,.126;1.0144,-1.237,-.1037;-1.6693,-.5797,.0763;.0573,-2.2425,-.1729;-1.289,-1.9082,-.0765;1.6476,1.2165,.0928;-1.4475,2.4807,-.8522;.3543,-3.276,-.294;-2.0425,-2.6848,-.1132;-2.3146,2.0155,-1.3264;-.6138,2.5323,-1.5561;-1.7079,3.4797,-.5058;2.9266,1.9967,1.2579; Gaussian 16 GINC-DUBNIO APULGAR Optimization dicamba CONF4 octanol EM64L-G16RevC.01 51 C1[X(C8H6Cl2O3)] 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 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.7157,-1.6681,-.2323;-3.3689,-.1798,.2424;-1.0493,1.7456,.333;2.2778,1.2702,1.2697;1.8498,1.9788,-.8243;.645,.0993,.0415;-.7112,.4389,.126;1.0144,-1.237,-.1037;-1.6693,-.5797,.0764;.0573,-2.2425,-.1729;-1.289,-1.9082,-.0765;1.6476,1.2165,.0928;-1.4475,2.4807,-.8522;.3543,-3.276,-.294;-2.0425,-2.6848,-.1132;-2.3146,2.0155,-1.3264;-.6138,2.5323,-1.5561;-1.7079,3.4797,-.5058;2.9266,1.9967,1.2579; Optimization dicamba CONF4 octanol 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/dicamba/octanol/CONF4/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 3 4 4 5 6 6 6 7 8 9 10 10 11 13 13 13 8 9 7 13 12 19 12 7 8 12 9 10 11 11 14 15 16 17 18 1.7598 1.754 1.3655 1.4504 1.3361 0.9741 1.2096 1.4005 1.3941 1.502 1.3993 1.39 1.3902 1.3905 1.0821 1.0827 1.0923 1.0923 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 7 7 8 3 3 6 1 1 6 2 2 7 8 8 11 9 9 10 4 4 5 3 3 3 16 16 17 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 8 12 12 6 9 9 6 10 10 7 11 11 11 14 14 10 15 15 5 6 6 16 17 18 17 18 18 115.4095 109.4763 119.6904 117.6471 122.6563 118.7459 122.1679 118.972 119.9132 119.0046 121.0727 119.6146 119.56 120.8131 119.2968 120.4915 120.2105 120.1438 119.9206 119.934 124.3137 112.0138 123.6711 110.9041 109.9405 105.7035 110.2633 109.81 110.128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 7 7 7 19 19 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 1 1 6 6 2 2 7 7 8 8 14 14 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 13 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 16 17 18 5 6 3 9 3 9 1 10 1 10 4 5 4 5 2 11 2 11 11 14 11 14 10 15 10 15 9 15 9 15 99.6676 -84.259 59.379 -62.8259 178.3411 -1.2564 179.1596 176.8629 0.662 -4.0205 179.7786 179.1773 0.3123 0.1068 -178.7582 105.5287 -74.0584 -75.3828 105.03 1.6029 -177.1139 177.6678 -1.0491 -179.7843 0.6088 -0.9092 179.4839 -178.259 1.2831 0.4586 -179.9993 0.5218 -179.0202 -179.8702 0.5878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.00242 0.01177 0.01750 0.01771 0.01877 0.02046 0.02111 0.02348 0.02669 0.02938 0.03070 0.03291 0.06688 0.08409 0.08472 0.11308 0.12062 0.12412 0.15257 0.15832 0.15913 0.16931 0.17705 0.17835 0.18373 0.18954 0.19713 0.20600 0.21333 0.23091 0.24043 0.24759 0.26954 0.32075 0.33265 0.33414 0.34149 0.34336 0.35299 0.36172 0.36311 0.38462 0.40734 0.43313 0.45843 0.46709 0.47567 0.49489 0.51262 0.84021 Angle between quadratic step and forces= 75.41 degrees. 1 2 0.00020613 0.00000004 0.00000003 0.00000000 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 3.32546 3.31450 2.58045 2.74087 2.52482 1.84084 2.28574 2.64660 2.63439 2.83838 2.64422 2.62664 2.62712 2.62775 2.04491 2.04600 2.06423 2.06418 2.05779 2.01428 1.91072 2.08899 2.05333 2.14076 2.07251 2.13223 2.07645 2.09288 2.07702 2.11312 2.08767 2.08672 2.10859 2.08212 2.10297 2.09807 2.09690 2.09301 2.09324 2.16968 1.95501 2.15847 1.93564 1.91882 1.84487 1.92446 1.91655 1.92210 1.73953 -1.47060 1.03636 -1.09652 3.11264 -0.02193 3.12692 3.08684 0.01155 -0.07017 3.13773 3.12723 0.00545 0.00186 -3.11992 1.84182 -1.29256 -1.31568 1.83312 0.02798 -3.09122 3.10089 -0.01831 -3.13783 0.01063 -0.01587 3.13259 -3.11121 0.02239 0.00800 -3.14158 0.00911 -3.12449 -3.13933 0.01026 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00009 0.00001 -0.00000 -0.00002 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00005 -0.00006 -0.00003 -0.00002 0.00005 0.00003 0.00003 -0.00016 -0.00015 0.00024 0.00025 0.00024 -0.00005 -0.00003 0.00002 0.00002 0.00014 0.00014 -0.00006 -0.00002 -0.00019 -0.00015 0.00035 0.00037 0.00048 0.00050 0.00004 -0.00000 0.00004 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00005 0.00009 0.00001 -0.00000 -0.00002 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00005 -0.00006 -0.00003 -0.00002 0.00005 0.00003 0.00003 -0.00016 -0.00015 0.00024 0.00025 0.00024 -0.00005 -0.00003 0.00002 0.00002 0.00014 0.00014 -0.00006 -0.00002 -0.00019 -0.00015 0.00035 0.00037 0.00048 0.00050 0.00004 -0.00000 0.00004 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 3.32546 3.31449 2.58040 2.74097 2.52483 1.84084 2.28572 2.64664 2.63438 2.83840 2.64424 2.62665 2.62713 2.62774 2.04491 2.04600 2.06423 2.06417 2.05779 2.01426 1.91073 2.08900 2.05330 2.14078 2.07256 2.13220 2.07643 2.09290 2.07699 2.11312 2.08766 2.08672 2.10860 2.08213 2.10296 2.09808 2.09690 2.09300 2.09325 2.16968 1.95496 2.15852 1.93558 1.91880 1.84485 1.92450 1.91658 1.92213 1.73937 -1.47075 1.03660 -1.09627 3.11288 -0.02198 3.12689 3.08686 0.01157 -0.07003 3.13787 3.12717 0.00543 0.00167 -3.12007 1.84218 -1.29219 -1.31520 1.83362 0.02801 -3.09122 3.10093 -0.01831 -3.13778 0.01065 -0.01586 3.13257 -3.11126 0.02236 0.00799 -3.14158 0.00912 -3.12450 -3.13929 0.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000857 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.299525e-09 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 3 4 4 5 6 6 6 7 8 9 10 10 11 13 13 13 8 9 7 13 12 19 12 7 8 12 9 10 11 11 14 15 16 17 18 1.7598 1.754 1.3655 1.4504 1.3361 0.9741 1.2096 1.4005 1.3941 1.502 1.3993 1.39 1.3902 1.3905 1.0821 1.0827 1.0923 1.0923 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 12 7 7 8 3 3 6 1 1 6 2 2 7 8 8 11 9 9 10 4 4 5 3 3 3 16 16 17 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 8 12 12 6 9 9 6 10 10 7 11 11 11 14 14 10 15 15 5 6 6 16 17 18 17 18 18 115.4095 109.4763 119.6904 117.6471 122.6563 118.7459 122.1679 118.972 119.9132 119.0046 121.0727 119.6146 119.56 120.8131 119.2968 120.4915 120.2105 120.1438 119.9206 119.934 124.3137 112.0138 123.6711 110.9041 109.9405 105.7035 110.2633 109.81 110.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 13 13 7 7 7 19 19 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 1 1 6 6 2 2 7 7 8 8 14 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 13 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 16 17 18 5 6 3 9 3 9 1 10 1 10 4 5 4 5 2 11 2 11 11 14 11 14 10 15 10 15 9 15 9 99.6676 -84.259 59.379 -62.8259 178.3411 -1.2564 179.1596 176.8629 0.662 -4.0205 179.7786 179.1773 0.3123 0.1068 -178.7582 105.5287 -74.0584 -75.3828 105.03 1.6029 -177.1139 177.6678 -1.0491 -179.7843 0.6088 -0.9092 179.4839 -178.259 1.2831 0.4586 -179.9993 0.5218 -179.0202 -179.8702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 351 A 338 A 338 550 351 56 56 992.4081506653 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 -0.0204561595 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.281971 0.000000 5.113533 3.015891 0.000000 3.328860 5.919730 3.488999 0.000000 3.794774 5.747344 3.130272 2.251703 0.000000 2.736222 4.028571 2.380247 2.354897 2.394488 0.000000 4.038715 2.731284 1.365516 3.306506 3.135744 1.400523 0.000000 1.759756 4.522306 3.653143 3.125433 3.399761 1.394061 2.416398 0.000000 4.528551 1.753960 2.420147 4.519463 4.443054 2.412031 1.399263 2.768865 0.000000 2.720429 4.020706 4.169545 4.398956 4.632142 2.423955 2.805279 1.389957 2.409949 0.000000 4.014957 2.723037 3.684404 4.963525 5.051705 2.790037 2.425596 2.399410 1.390211 1.390547 0.000000 3.093118 5.209387 2.758847 1.336078 1.209559 1.502005 2.483893 2.541483 3.772056 3.816338 4.291402 0.000000 5.910047 3.459471 1.450408 4.454816 3.335334 3.293567 2.380750 4.521295 3.205817 5.003385 4.459644 3.474309 0.000000 2.857459 4.872047 5.251591 5.178076 5.489090 3.404375 3.887388 2.151594 3.391443 1.082120 2.149165 4.690886 6.057789 0.000000 4.867108 2.856694 4.562165 6.018258 6.115934 3.872702 3.403954 3.382488 2.146273 2.146716 1.082698 5.373977 5.251839 2.475335 0.000000 6.330127 2.896815 2.104164 5.327822 4.194748 3.781789 2.677000 4.812100 3.019795 5.008684 4.243690 4.283942 1.092345 6.015709 4.861909 0.000000 5.521009 4.263875 2.092243 4.235485 2.628880 3.171126 2.687283 4.355240 3.669271 5.016202 4.728929 3.092608 1.092318 6.022138 5.598317 1.792446 0.000000 6.792818 4.087810 2.035788 4.890789 3.874383 4.154733 3.261746 5.460710 4.101078 5.997460 5.421083 4.091416 1.088937 7.066538 6.185963 1.784725 1.788177 0.000000 3.961816 6.738094 4.089797 0.974129 2.344208 3.207103 4.115981 3.995897 5.399628 5.315177 5.899179 1.897873 4.880489 6.068452 6.963369 5.843752 4.554077 5.175724 0.000000 C8H6Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.9224,-1.3031,-.2301;-3.3079,-.6546,.2454;-1.2696,1.5654,.3589;2.0904,1.5348,1.2982;1.5724,2.199,-.79;.6317,.1659,.0557;-.7579,.3184,.1405;1.1784,-1.1069,-.1012;-1.5696,-.8197,.0793;.3659,-2.2317,-.1818;-1.0133,-2.0832,-.0852;1.4743,1.4077,.1195;-1.7624,2.2512,-.8203;.7999,-3.2144,-.3119;-1.655,-2.954,-.1307;-2.5584,1.6778,-1.3006;-.9427,2.4217,-1.5219;-2.1556,3.2026,-.4652;2.6352,2.3423,1.2945; 0.9171026 0.4895094 0.3444087 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= 338 RedAO= T EigKep= 1.28D-06 NBF= 338 NBsUse= 337 1.00D-06 EigRej= 5.73D-07 NBFU= 337 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= 348 348 348 348 348 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1454.76357152742 -1454.76357153 1 1.450528061711e+03 -5.421825756089e+03 1.524144328906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605773030 LenY= 6605649388 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 5845 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1662975832. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 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= 2.62D-14 1.67D-09 XBig12= 1.79D+02 5.62D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.62D-14 1.67D-09 XBig12= 3.28D+01 1.15D+00. 57 vectors produced by pass 2 Test12= 2.62D-14 1.67D-09 XBig12= 3.39D-01 6.52D-02. 57 vectors produced by pass 3 Test12= 2.62D-14 1.67D-09 XBig12= 1.47D-03 3.89D-03. 57 vectors produced by pass 4 Test12= 2.62D-14 1.67D-09 XBig12= 4.52D-06 2.56D-04. 52 vectors produced by pass 5 Test12= 2.62D-14 1.67D-09 XBig12= 9.55D-09 1.07D-05. 30 vectors produced by pass 6 Test12= 2.62D-14 1.67D-09 XBig12= 1.71D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 2.62D-14 1.67D-09 XBig12= 2.77D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 370 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.546 -2.447 184.729 -1.869 -0.897 111.104 244.275 -4.289 207.873 -4.083 -0.377 133.254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14806.900S Tue Sep 6 22:38:17 2022 -101.57018 -101.56840 -19.18927 -19.16177 -19.13992 -10.33713 -10.26737 -10.26203 -10.25440 -10.22212 -10.21888 -10.20609 -10.20265 -9.48475 -9.48295 -7.24941 -7.24764 -7.23955 -7.23921 -7.23781 -7.23731 -1.13416 -1.07785 -1.04634 -0.92100 -0.89107 -0.84150 -0.79618 -0.74929 -0.70650 -0.68590 -0.62240 -0.61615 -0.54749 -0.53274 -0.52581 -0.51204 -0.48768 -0.47704 -0.46241 -0.46028 -0.44809 -0.42866 -0.41825 -0.40915 -0.40259 -0.38142 -0.36917 -0.34925 -0.33462 -0.33052 -0.33024 -0.31512 -0.30204 -0.27591 -0.25759 -0.05094 -0.03854 -0.02297 -0.00482 0.00326 0.00410 0.01814 0.02822 0.03371 0.04296 0.04683 0.05263 0.05805 0.06253 0.07581 0.07870 0.08237 0.08969 0.09488 0.09854 0.10243 0.10653 0.10758 0.11308 0.12759 0.13230 0.13947 0.14130 0.14836 0.15099 0.15518 0.15957 0.16733 0.17197 0.17815 0.18714 0.19136 0.19334 0.19906 0.20536 0.20920 0.21384 0.22234 0.22632 0.23394 0.23528 0.24290 0.24572 0.24768 0.25289 0.26211 0.26419 0.27128 0.27645 0.27925 0.29266 0.29853 0.30365 0.30787 0.31004 0.32617 0.33429 0.33797 0.34357 0.34943 0.35898 0.36348 0.37278 0.38354 0.40603 0.42675 0.43529 0.44485 0.45393 0.45609 0.46778 0.47360 0.47870 0.48041 0.50621 0.51921 0.52342 0.52654 0.53518 0.54700 0.55139 0.57111 0.58301 0.58967 0.60030 0.61948 0.62757 0.63962 0.65825 0.66557 0.66772 0.68093 0.68554 0.69616 0.70722 0.72177 0.73324 0.74072 0.75397 0.79152 0.82133 0.82819 0.83568 0.84269 0.85299 0.85526 0.86356 0.86789 0.88346 0.89300 0.90337 0.90954 0.92706 0.94243 0.94478 0.94931 0.96327 0.99714 1.01132 1.02218 1.04027 1.04778 1.05335 1.09771 1.11791 1.13115 1.15591 1.17409 1.17904 1.19691 1.20645 1.21681 1.22544 1.23930 1.25708 1.27909 1.29387 1.30101 1.32054 1.33759 1.35316 1.38710 1.40433 1.43941 1.45511 1.46290 1.49356 1.50317 1.52412 1.55091 1.55998 1.57477 1.57508 1.59635 1.63652 1.64297 1.65300 1.68233 1.69968 1.71709 1.73004 1.74914 1.76435 1.78069 1.80466 1.83775 1.86655 1.86906 1.89056 1.90582 1.91411 1.93382 1.95949 1.99036 2.00187 2.01327 2.04524 2.09926 2.12739 2.14585 2.16608 2.19643 2.21020 2.22957 2.27524 2.30521 2.30845 2.33896 2.36952 2.38137 2.43691 2.43884 2.49086 2.51716 2.52534 2.53700 2.55361 2.58410 2.60020 2.62270 2.63282 2.66471 2.69300 2.70569 2.72755 2.76043 2.76383 2.77182 2.78131 2.82869 2.85367 2.86216 2.88443 2.90508 2.99345 3.01199 3.04188 3.06265 3.07608 3.08490 3.12393 3.13610 3.17604 3.18750 3.23193 3.25502 3.31918 3.34039 3.36158 3.39789 3.40495 3.54079 3.57961 3.60653 3.72384 3.80300 3.81233 3.82187 3.86101 3.92561 3.99831 4.04606 4.05918 4.18244 4.22292 4.82400 4.98137 5.07611 5.14254 5.17854 5.33354 5.39023 5.58620 5.72340 5.83923 9.78079 9.79321 23.42542 23.79447 23.84120 23.90540 23.92300 24.00022 24.04123 24.13512 25.83921 25.86118 26.13197 26.24106 26.61174 26.68128 49.87201 49.94937 49.98138 215.77574 215.78842 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 O O O C C C C C C C C H H H H H H 0.472398 0.345790 -0.163701 -0.120968 -0.295857 -0.258510 -0.254748 -0.035155 1.296163 -0.752283 -0.516117 -0.640208 -0.305396 0.189056 0.193880 0.167067 0.177244 0.178746 0.322598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O O C C C C C C C C 0.472398 0.345790 -0.163701 0.201630 -0.295857 -0.258510 -0.254748 -0.035155 1.296163 -0.563227 -0.322237 -0.640208 0.217661 -0.00000 -1.74866896e-01 -4.72755821e-01 -3.88450638e-02 2.17546017e+02 -2.44656505e+00 1.84729308e+02 -1.86948393e+00 -8.96898701e-01 1.11104241e+02 -13.2335 -3.9059 -0.0019 -0.0016 0.0033 6.8296 42.2340 70.1050 95.4314 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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1.249058 3 0.271000e+01 0.432970 0.996950 4 0.223625e+01 0.349521 0.804801 5 0.206424e+01 0.314761 0.724764 6 0.200801e+01 0.302766 0.697145 7 0.191899e+01 0.283073 0.651799 8 0.160547e+01 0.205601 0.473415 9 0.143230e+01 0.156035 0.359283 10 0.137138e+01 0.137157 0.315815 11 0.125787e+01 0.099637 0.229422 12 0.125285e+01 0.097900 0.225423 13 0.121967e+01 0.086242 0.198579 14 0.113943e+01 0.056688 0.130530 15 0.111586e+01 0.047608 0.109622 16 0.107451e+01 0.031212 0.071869 17 0.107055e+01 0.029607 0.068172 18 0.105909e+01 0.024933 0.057410 0.100000e+01 0.000000 0.000000 0.128232e+09 8.107997 18.669354 0.220720e+07 6.343841 14.607235 nol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4445 -1.2016 -0.0987 1.2850 -88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815 -2.1359 8.5694 -6.4335 1.7348 7.7972 3.6815 22.6036 -0.5725 2.9289 -2.6462 28.2370 6.6939 -0.0033 8.0334 9.9403 21.1685 -2222.0836 -1176.7644 -242.4909 46.0177 43.8432 16.4754 51.3988 9.8929 6.9799 -539.6419 -427.4169 -261.8170 32.9547 57.6428 5.7450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1454.7635715 3.86E-9 8.404E-6 0.1271272 0.1397172 -1454.6238543 -1454.6229101 -1454.6766839 -1.0715905,5.9157564,-4.844166,2.3685633,6.083842,1.8244205 C01 [X(C8H6Cl2O3)] -0.2371874 -0.4451498 -0.0341946 -0.9961573 0.2774837 0.0608038 0.2404997 -0.2088918 -0.00934 0.082207 -0.0216599 -0.0585939 -1.0051704 0.1850946 0.095017 0.1961997 -0.1295814 -0.0059576 0.094747 -0.0073744 -0.077926 -0.7211693 0.4552713 -0.1167058 0.4613782 -1.8262958 0.2731951 -0.1124123 0.2279279 -0.6645018 -0.9137996 -0.1603285 -0.652358 -0.2756076 -0.6207782 -0.2261823 -0.5513701 -0.054768 -1.4079268 -0.77713 -0.3691821 0.0885134 -0.3478954 -1.1681214 0.5575162 -0.0583818 0.3797797 -1.2529104 -0.4122868 0.1436821 0.0050377 -0.1667742 -0.3732507 0.0221432 0.0088177 0.0022336 -0.0883457 0.2290684 -0.2959526 -0.0035 -0.3397538 1.4875622 -0.0112704 -0.0326492 0.2202972 0.0403119 1.3803225 -0.4159734 -0.0901813 -0.1695561 0.3448156 0.048994 -0.1364287 0.0426118 -0.0066332 1.3306545 -0.3977138 -0.1650973 -0.1536578 -0.1377992 0.0387483 -0.1287541 -0.0038784 -0.0058513 -0.426309 0.0144358 0.004221 -0.0146654 -0.0953959 0.0184703 0.0099134 -0.0143496 -0.1288718 -0.0784286 0.0560102 0.0244368 -0.06042 0.0221331 0.0109217 -0.002981 0.0259209 -0.1157749 1.3738915 0.7160718 0.5415455 0.7784806 1.5655396 -0.4404625 0.5705541 -0.4042118 2.3078495 0.4415423 -0.2112431 0.1355164 -0.1498773 0.6796048 -0.2947573 0.2302921 -0.5604406 0.6726229 0.0824839 0.0554895 0.0117134 0.0297357 0.0390748 -0.0158755 0.0138236 -0.0162394 0.186692 0.0419097 -0.0567317 0.0006683 -0.0364808 0.0862142 -0.0053688 -0.0010233 -0.0094889 0.1814252 -0.0625939 -0.0241859 -0.1073715 -0.1150266 0.0150717 -0.0442793 -0.0646363 0.0565624 0.0173026 -0.0299286 -0.0164722 0.1212241 0.041274 0.056536 0.0117641 0.0296897 0.1076746 -0.0236656 0.102101 0.0653275 -0.0061752 0.0777384 -0.1219938 -0.014004 0.0012329 -0.0449221 0.0386138 0.4409997 -0.0210833 0.0526917 0.0044087 0.3855561 0.0857449 0.0473594 0.074325 0.3861835 216.2839823|-6.7697534|185.9643562|-2.1353003|-1.3188425|111.131228 0.000002080 0.000003250 -0.000009621 0.000005771 -0.000004894 0.000008167 0.000001514 -0.000026457 0.000015210 0.000001246 0.000001415 -0.000008638 -0.000005560 -0.000002064 0.000003360 0.000005292 -0.000016372 -0.000005767 -0.000002626 0.000022310 0.000006008 0.000004940 0.000010002 -0.000002093 -0.000004952 -0.000001277 0.000007223 -0.000002943 -0.000002569 0.000000267 0.000008451 -0.000005748 0.000001942 0.000003067 0.000016496 -0.000013919 -0.000008917 0.000013480 -0.000017991 0.000005100 0.000000777 -0.000002309 0.000003745 -0.000002600 0.000005185 -0.000005533 -0.000004954 0.000010175 -0.000007652 -0.000001866 0.000004632 -0.000005135 -0.000003054 0.000005974 0.000002110 0.000004124 -0.000007805 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.7157,-1.6681,-.2323;-3.3689,-.1798,.2424;-1.0493,1.7456,.333;2.2778,1.2702,1.2697;1.8498,1.9788,-.8243;.645,.0993,.0415;-.7112,.4389,.126;1.0144,-1.237,-.1037;-1.6693,-.5797,.0763;.0573,-2.2425,-.1729;-1.289,-1.9082,-.0765;1.6476,1.2165,.0928;-1.4475,2.4807,-.8522;.3543,-3.276,-.294;-2.0425,-2.6848,-.1132;-2.3146,2.0155,-1.3264;-.6138,2.5323,-1.5561;-1.7079,3.4797,-.5058;2.9266,1.9967,1.2579; Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C8H6Cl2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.7157,-1.6681,-.2323;-3.3689,-.1798,.2424;-1.0493,1.7456,.333;2.2778,1.2702,1.2697;1.8498,1.9788,-.8243;.645,.0993,.0415;-.7112,.4389,.126;1.0144,-1.237,-.1037;-1.6693,-.5797,.0764;.0573,-2.2425,-.1729;-1.289,-1.9082,-.0765;1.6476,1.2165,.0928;-1.4475,2.4807,-.8522;.3543,-3.276,-.294;-2.0425,-2.6848,-.1132;-2.3146,2.0155,-1.3264;-.6138,2.5323,-1.5561;-1.7079,3.4797,-.5058;2.9266,1.9967,1.2579; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/di #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dicamba CONF4 octanol 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 351 A 338 A 338 550 351 56 56 992.4081506653 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 -0.0204561595 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.281971 0.000000 5.113533 3.015891 0.000000 3.328860 5.919730 3.488999 0.000000 3.794774 5.747344 3.130272 2.251703 0.000000 2.736222 4.028571 2.380247 2.354897 2.394488 0.000000 4.038715 2.731284 1.365516 3.306506 3.135744 1.400523 0.000000 1.759756 4.522306 3.653143 3.125433 3.399761 1.394061 2.416398 0.000000 4.528551 1.753960 2.420147 4.519463 4.443054 2.412031 1.399263 2.768865 0.000000 2.720429 4.020706 4.169545 4.398956 4.632142 2.423955 2.805279 1.389957 2.409949 0.000000 4.014957 2.723037 3.684404 4.963525 5.051705 2.790037 2.425596 2.399410 1.390211 1.390547 0.000000 3.093118 5.209387 2.758847 1.336078 1.209559 1.502005 2.483893 2.541483 3.772056 3.816338 4.291402 0.000000 5.910047 3.459471 1.450408 4.454816 3.335334 3.293567 2.380750 4.521295 3.205817 5.003385 4.459644 3.474309 0.000000 2.857459 4.872047 5.251591 5.178076 5.489090 3.404375 3.887388 2.151594 3.391443 1.082120 2.149165 4.690886 6.057789 0.000000 4.867108 2.856694 4.562165 6.018258 6.115934 3.872702 3.403954 3.382488 2.146273 2.146716 1.082698 5.373977 5.251839 2.475335 0.000000 6.330127 2.896815 2.104164 5.327822 4.194748 3.781789 2.677000 4.812100 3.019795 5.008684 4.243690 4.283942 1.092345 6.015709 4.861909 0.000000 5.521009 4.263875 2.092243 4.235485 2.628880 3.171126 2.687283 4.355240 3.669271 5.016202 4.728929 3.092608 1.092318 6.022138 5.598317 1.792446 0.000000 6.792818 4.087810 2.035788 4.890789 3.874383 4.154733 3.261746 5.460710 4.101078 5.997460 5.421083 4.091416 1.088937 7.066538 6.185963 1.784725 1.788177 0.000000 3.961816 6.738094 4.089797 0.974129 2.344208 3.207103 4.115981 3.995897 5.399628 5.315177 5.899179 1.897873 4.880489 6.068452 6.963369 5.843752 4.554077 5.175724 0.000000 C8H6Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.9224,-1.3031,-.2301;-3.3079,-.6546,.2454;-1.2696,1.5654,.3589;2.0904,1.5348,1.2982;1.5724,2.199,-.79;.6317,.1659,.0557;-.7579,.3184,.1405;1.1784,-1.1069,-.1012;-1.5696,-.8197,.0793;.3659,-2.2317,-.1818;-1.0133,-2.0832,-.0852;1.4743,1.4077,.1195;-1.7624,2.2512,-.8203;.7999,-3.2144,-.3119;-1.655,-2.954,-.1307;-2.5584,1.6778,-1.3006;-.9427,2.4217,-1.5219;-2.1556,3.2026,-.4652;2.6352,2.3423,1.2945; 0.9171026 0.4895094 0.3444087 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= 338 RedAO= T EigKep= 1.28D-06 NBF= 338 NBsUse= 337 1.00D-06 EigRej= 5.73D-07 NBFU= 337 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= 348 348 348 348 348 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1454.76357152740 -1454.76357153 1 1.450528061919e+03 -5.421825756287e+03 1.524144328896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605773030 LenY= 6605649388 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. PT453.400S Tue Sep 6 22:38:50 2022 -101.57018 -101.56840 -19.18927 -19.16177 -19.13992 -10.33713 -10.26737 -10.26203 -10.25440 -10.22212 -10.21888 -10.20609 -10.20265 -9.48475 -9.48295 -7.24941 -7.24764 -7.23955 -7.23921 -7.23781 -7.23731 -1.13416 -1.07785 -1.04634 -0.92100 -0.89107 -0.84150 -0.79618 -0.74929 -0.70650 -0.68590 -0.62240 -0.61615 -0.54749 -0.53274 -0.52581 -0.51204 -0.48768 -0.47704 -0.46241 -0.46028 -0.44809 -0.42866 -0.41825 -0.40915 -0.40259 -0.38142 -0.36917 -0.34925 -0.33462 -0.33052 -0.33024 -0.31512 -0.30204 -0.27591 -0.25759 -0.05094 -0.03854 -0.02297 -0.00482 0.00326 0.00410 0.01814 0.02822 0.03371 0.04296 0.04683 0.05263 0.05805 0.06253 0.07581 0.07870 0.08237 0.08969 0.09488 0.09854 0.10243 0.10653 0.10758 0.11308 0.12759 0.13230 0.13947 0.14130 0.14836 0.15099 0.15518 0.15957 0.16733 0.17197 0.17815 0.18714 0.19136 0.19334 0.19906 0.20536 0.20920 0.21384 0.22234 0.22632 0.23394 0.23528 0.24290 0.24572 0.24768 0.25289 0.26211 0.26419 0.27128 0.27645 0.27925 0.29266 0.29853 0.30365 0.30787 0.31004 0.32617 0.33429 0.33797 0.34357 0.34943 0.35898 0.36348 0.37278 0.38354 0.40603 0.42675 0.43529 0.44485 0.45393 0.45609 0.46778 0.47360 0.47870 0.48041 0.50621 0.51921 0.52342 0.52654 0.53518 0.54700 0.55139 0.57111 0.58301 0.58967 0.60030 0.61948 0.62757 0.63962 0.65825 0.66557 0.66772 0.68093 0.68554 0.69616 0.70722 0.72177 0.73324 0.74072 0.75397 0.79152 0.82133 0.82819 0.83568 0.84269 0.85299 0.85526 0.86356 0.86789 0.88346 0.89300 0.90337 0.90954 0.92706 0.94243 0.94478 0.94931 0.96327 0.99714 1.01132 1.02218 1.04027 1.04778 1.05335 1.09771 1.11791 1.13115 1.15591 1.17409 1.17904 1.19691 1.20645 1.21681 1.22544 1.23930 1.25708 1.27909 1.29387 1.30101 1.32054 1.33759 1.35316 1.38710 1.40433 1.43941 1.45511 1.46290 1.49356 1.50317 1.52412 1.55091 1.55998 1.57477 1.57508 1.59635 1.63652 1.64297 1.65300 1.68233 1.69968 1.71709 1.73004 1.74914 1.76435 1.78069 1.80466 1.83775 1.86655 1.86906 1.89056 1.90582 1.91411 1.93382 1.95949 1.99036 2.00187 2.01327 2.04524 2.09926 2.12739 2.14585 2.16608 2.19643 2.21020 2.22957 2.27524 2.30521 2.30845 2.33896 2.36952 2.38137 2.43691 2.43884 2.49086 2.51716 2.52534 2.53700 2.55361 2.58410 2.60020 2.62270 2.63282 2.66471 2.69300 2.70569 2.72755 2.76043 2.76383 2.77182 2.78131 2.82869 2.85367 2.86216 2.88443 2.90508 2.99345 3.01199 3.04188 3.06265 3.07608 3.08490 3.12393 3.13610 3.17604 3.18750 3.23193 3.25502 3.31918 3.34039 3.36158 3.39789 3.40495 3.54079 3.57961 3.60653 3.72384 3.80300 3.81233 3.82187 3.86101 3.92561 3.99831 4.04606 4.05918 4.18244 4.22292 4.82400 4.98137 5.07611 5.14254 5.17854 5.33354 5.39023 5.58620 5.72340 5.83923 9.78079 9.79321 23.42542 23.79447 23.84120 23.90540 23.92300 24.00022 24.04123 24.13512 25.83921 25.86118 26.13197 26.24106 26.61174 26.68128 49.87201 49.94937 49.98138 215.77574 215.78842 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 O O O C C C C C C C C H H H H H H 0.472398 0.345790 -0.163701 -0.120968 -0.295857 -0.258510 -0.254748 -0.035155 1.296163 -0.752283 -0.516117 -0.640208 -0.305396 0.189056 0.193880 0.167067 0.177244 0.178746 0.322598 -0.00000 -0.4445 -1.2016 -0.0987 1.2850 -88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815 -2.1359 8.5694 -6.4335 1.7348 7.7972 3.6815 22.6035 -0.5724 2.9289 -2.6462 28.2370 6.6939 -0.0033 8.0334 9.9403 21.1685 -2222.0836 -1176.7644 -242.4909 46.0177 43.8432 16.4754 51.3988 9.8929 6.9799 -539.6419 -427.4169 -261.8170 32.9547 57.6428 5.7450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Wavefunction dicamba CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1454.7635715 RMSD=7.355e-09 Dipole=-0.2371869,-0.4451502,-0.0341949 Quadrupole=-1.0715927,5.9157586,-4.844166,2.3685637,6.0838412,1.8244198 PG=C01 [X(C8H6Cl2O3)] 0 2.7157100646 -1.6681249192 -0.2322610077 0 -3.3689109485 -0.1797552604 0.2423937378 0 -1.0493132387 1.7455625272 0.3330333295 0 2.277815332 1.2701857378 1.2697002013 0 1.8497872131 1.978788783 -0.8243009469 0 0.6449572534 0.0993419387 0.0415144021 0 -0.7111539361 0.4388747491 0.1260350664 0 1.0144333701 -1.2369984651 -0.1036982454 0 -1.6692520527 -0.5797113486 0.0763495242 0 0.0572697756 -2.2424988254 -0.1728811168 0 -1.2890385495 -1.9081525018 -0.0765155668 0 1.6476472795 1.216482512 0.0927936945 0 -1.4474548351 2.4806545586 -0.8522125415 0 0.3543360797 -3.275972142 -0.2939952601 0 -2.0425473139 -2.6847578976 -0.1131646893 0 -2.3146454538 2.0154844257 -1.3263584467 0 -0.6137680248 2.5322989469 -1.556100091 0 -1.7078569351 3.4796506952 -0.5058285584 0 2.9266206263 1.9967107215 1.2578666061 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C8H6Cl2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.7157,-1.6681,-.2323;-3.3689,-.1798,.2424;-1.0493,1.7456,.333;2.2778,1.2702,1.2697;1.8498,1.9788,-.8243;.645,.0993,.0415;-.7112,.4389,.126;1.0144,-1.237,-.1037;-1.6693,-.5797,.0764;.0573,-2.2425,-.1729;-1.289,-1.9082,-.0765;1.6476,1.2165,.0928;-1.4475,2.4807,-.8522;.3543,-3.276,-.294;-2.0425,-2.6848,-.1132;-2.3146,2.0155,-1.3264;-.6138,2.5323,-1.5561;-1.7079,3.4797,-.5058;2.9266,1.9967,1.2579; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/di #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 dicamba CONF4 octanol 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 351 A 338 A 338 550 351 56 56 992.4081506653 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 -0.0204561595 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.281971 0.000000 5.113533 3.015891 0.000000 3.328860 5.919730 3.488999 0.000000 3.794774 5.747344 3.130272 2.251703 0.000000 2.736222 4.028571 2.380247 2.354897 2.394488 0.000000 4.038715 2.731284 1.365516 3.306506 3.135744 1.400523 0.000000 1.759756 4.522306 3.653143 3.125433 3.399761 1.394061 2.416398 0.000000 4.528551 1.753960 2.420147 4.519463 4.443054 2.412031 1.399263 2.768865 0.000000 2.720429 4.020706 4.169545 4.398956 4.632142 2.423955 2.805279 1.389957 2.409949 0.000000 4.014957 2.723037 3.684404 4.963525 5.051705 2.790037 2.425596 2.399410 1.390211 1.390547 0.000000 3.093118 5.209387 2.758847 1.336078 1.209559 1.502005 2.483893 2.541483 3.772056 3.816338 4.291402 0.000000 5.910047 3.459471 1.450408 4.454816 3.335334 3.293567 2.380750 4.521295 3.205817 5.003385 4.459644 3.474309 0.000000 2.857459 4.872047 5.251591 5.178076 5.489090 3.404375 3.887388 2.151594 3.391443 1.082120 2.149165 4.690886 6.057789 0.000000 4.867108 2.856694 4.562165 6.018258 6.115934 3.872702 3.403954 3.382488 2.146273 2.146716 1.082698 5.373977 5.251839 2.475335 0.000000 6.330127 2.896815 2.104164 5.327822 4.194748 3.781789 2.677000 4.812100 3.019795 5.008684 4.243690 4.283942 1.092345 6.015709 4.861909 0.000000 5.521009 4.263875 2.092243 4.235485 2.628880 3.171126 2.687283 4.355240 3.669271 5.016202 4.728929 3.092608 1.092318 6.022138 5.598317 1.792446 0.000000 6.792818 4.087810 2.035788 4.890789 3.874383 4.154733 3.261746 5.460710 4.101078 5.997460 5.421083 4.091416 1.088937 7.066538 6.185963 1.784725 1.788177 0.000000 3.961816 6.738094 4.089797 0.974129 2.344208 3.207103 4.115981 3.995897 5.399628 5.315177 5.899179 1.897873 4.880489 6.068452 6.963369 5.843752 4.554077 5.175724 0.000000 C8H6Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.9224,-1.3031,-.2301;-3.3079,-.6546,.2454;-1.2696,1.5654,.3589;2.0904,1.5348,1.2982;1.5724,2.199,-.79;.6317,.1659,.0557;-.7579,.3184,.1405;1.1784,-1.1069,-.1012;-1.5696,-.8197,.0793;.3659,-2.2317,-.1818;-1.0133,-2.0832,-.0852;1.4743,1.4077,.1195;-1.7624,2.2512,-.8203;.7999,-3.2144,-.3119;-1.655,-2.954,-.1307;-2.5584,1.6778,-1.3006;-.9427,2.4217,-1.5219;-2.1556,3.2026,-.4652;2.6352,2.3423,1.2945; 0.9171026 0.4895094 0.3444087 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= 338 RedAO= T EigKep= 1.28D-06 NBF= 338 NBsUse= 337 1.00D-06 EigRej= 5.73D-07 NBFU= 337 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= 348 348 348 348 348 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1454.76357152740 -1454.76357153 1 1.450528061919e+03 -5.421825756287e+03 1.524144328896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605773030 LenY= 6605649388 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 4.8077 257.88 0.0421 0.000 55 57 0.13341 55 58 0.26691 56 57 0.61375 56 58 -0.17322 -1454.58689040 2 Singlet-A 5.2504 236.14 0.0248 0.000 53 57 0.13829 53 59 0.12525 55 57 0.50513 55 59 0.23414 56 57 -0.18544 56 58 -0.26525 56 59 -0.19158 3 Singlet-A 5.4659 226.83 0.0366 0.000 53 57 0.14211 55 57 0.15639 55 58 -0.20445 55 59 0.24112 56 57 0.10919 56 58 0.16734 56 59 0.54189 4 Singlet-A 5.5569 223.12 0.1781 0.000 53 57 0.14789 55 58 0.10704 55 59 0.24658 56 57 0.10971 56 58 0.52208 56 59 -0.31034 5 Singlet-A 5.8308 212.64 0.0180 0.000 54 57 0.65088 54 58 -0.19199 6 Singlet-A 5.8770 210.97 0.0358 0.000 55 58 0.23851 56 60 0.62458 7 Singlet-A 6.0236 205.83 0.0307 0.000 51 57 0.11887 53 57 0.48805 53 59 0.27868 54 58 0.17845 55 57 -0.14990 55 59 -0.26465 8 Singlet-A 6.0446 205.12 0.1536 0.000 54 57 0.15753 54 58 0.46412 55 57 -0.12729 55 58 -0.30027 55 59 0.18053 56 57 0.11973 56 59 -0.16085 56 60 0.22669 9 Singlet-A 6.1319 202.20 0.3468 0.000 53 59 0.20280 54 57 -0.16931 54 58 -0.18220 55 57 -0.36077 55 59 0.41402 56 58 -0.24207 10 Singlet-A 6.1642 201.14 0.2173 0.000 53 58 0.12461 54 58 0.36779 55 58 0.35224 55 59 0.10789 56 57 -0.14516 56 59 0.13268 56 60 -0.11928 56 61 0.21537 56 62 -0.27402 PT9121.500S Tue Sep 6 22:48:30 2022 -101.57018 -101.56840 -19.18927 -19.16177 -19.13992 -10.33713 -10.26737 -10.26203 -10.25440 -10.22212 -10.21888 -10.20609 -10.20265 -9.48475 -9.48295 -7.24941 -7.24764 -7.23955 -7.23921 -7.23781 -7.23731 -1.13416 -1.07785 -1.04634 -0.92100 -0.89107 -0.84150 -0.79618 -0.74929 -0.70650 -0.68590 -0.62240 -0.61615 -0.54749 -0.53274 -0.52581 -0.51204 -0.48768 -0.47704 -0.46241 -0.46028 -0.44809 -0.42866 -0.41825 -0.40915 -0.40259 -0.38142 -0.36917 -0.34925 -0.33462 -0.33052 -0.33024 -0.31512 -0.30204 -0.27591 -0.25759 -0.05094 -0.03854 -0.02297 -0.00482 0.00326 0.00410 0.01814 0.02822 0.03371 0.04296 0.04683 0.05263 0.05805 0.06253 0.07581 0.07870 0.08237 0.08969 0.09488 0.09854 0.10243 0.10653 0.10758 0.11308 0.12759 0.13230 0.13947 0.14130 0.14836 0.15099 0.15518 0.15957 0.16733 0.17197 0.17815 0.18714 0.19136 0.19334 0.19906 0.20536 0.20920 0.21384 0.22234 0.22632 0.23394 0.23528 0.24290 0.24572 0.24768 0.25289 0.26211 0.26419 0.27128 0.27645 0.27925 0.29266 0.29853 0.30365 0.30787 0.31004 0.32617 0.33429 0.33797 0.34357 0.34943 0.35898 0.36348 0.37278 0.38354 0.40603 0.42675 0.43529 0.44485 0.45393 0.45609 0.46778 0.47360 0.47870 0.48041 0.50621 0.51921 0.52342 0.52654 0.53518 0.54700 0.55139 0.57111 0.58301 0.58967 0.60030 0.61948 0.62757 0.63962 0.65825 0.66557 0.66772 0.68093 0.68554 0.69616 0.70722 0.72177 0.73324 0.74072 0.75397 0.79152 0.82133 0.82819 0.83568 0.84269 0.85299 0.85526 0.86356 0.86789 0.88346 0.89300 0.90337 0.90954 0.92706 0.94243 0.94478 0.94931 0.96327 0.99714 1.01132 1.02218 1.04027 1.04778 1.05335 1.09771 1.11791 1.13115 1.15591 1.17409 1.17904 1.19691 1.20645 1.21681 1.22544 1.23930 1.25708 1.27909 1.29387 1.30101 1.32054 1.33759 1.35316 1.38710 1.40433 1.43941 1.45511 1.46290 1.49356 1.50317 1.52412 1.55091 1.55998 1.57477 1.57508 1.59635 1.63652 1.64297 1.65300 1.68233 1.69968 1.71709 1.73004 1.74914 1.76435 1.78069 1.80466 1.83775 1.86655 1.86906 1.89056 1.90582 1.91411 1.93382 1.95949 1.99036 2.00187 2.01327 2.04524 2.09926 2.12739 2.14585 2.16608 2.19643 2.21020 2.22957 2.27524 2.30521 2.30845 2.33896 2.36952 2.38137 2.43691 2.43884 2.49086 2.51716 2.52534 2.53700 2.55361 2.58410 2.60020 2.62270 2.63282 2.66471 2.69300 2.70569 2.72755 2.76043 2.76383 2.77182 2.78131 2.82869 2.85367 2.86216 2.88443 2.90508 2.99345 3.01199 3.04188 3.06265 3.07608 3.08490 3.12393 3.13610 3.17604 3.18750 3.23193 3.25502 3.31918 3.34039 3.36158 3.39789 3.40495 3.54079 3.57961 3.60653 3.72384 3.80300 3.81233 3.82187 3.86101 3.92561 3.99831 4.04606 4.05918 4.18244 4.22292 4.82400 4.98137 5.07611 5.14254 5.17854 5.33354 5.39023 5.58620 5.72340 5.83923 9.78079 9.79321 23.42542 23.79447 23.84120 23.90540 23.92300 24.00022 24.04123 24.13512 25.83921 25.86118 26.13197 26.24106 26.61174 26.68128 49.87201 49.94937 49.98138 215.77574 215.78842 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 O O O C C C C C C C C H H H H H H 0.472398 0.345790 -0.163701 -0.120968 -0.295857 -0.258510 -0.254748 -0.035155 1.296163 -0.752283 -0.516117 -0.640208 -0.305396 0.189056 0.193880 0.167067 0.177244 0.178746 0.322598 -0.00000 -0.4445 -1.2016 -0.0987 1.2850 -88.0164 -77.3111 -92.3140 1.7348 7.7972 3.6815 -2.1359 8.5694 -6.4335 1.7348 7.7972 3.6815 22.6035 -0.5724 2.9289 -2.6462 28.2370 6.6939 -0.0033 8.0334 9.9403 21.1685 -2222.0836 -1176.7644 -242.4909 46.0177 43.8432 16.4754 51.3988 9.8929 6.9799 -539.6419 -427.4169 -261.8170 32.9547 57.6428 5.7450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Electronic spectrum dicamba CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1454.7635715 RMSD=6.876e-09 PG=C01 [X(C8H6Cl2O3)] 0 2.7157100646 -1.6681249192 -0.2322610077 0 -3.3689109485 -0.1797552604 0.2423937378 0 -1.0493132387 1.7455625272 0.3330333295 0 2.277815332 1.2701857378 1.2697002013 0 1.8497872131 1.978788783 -0.8243009469 0 0.6449572534 0.0993419387 0.0415144021 0 -0.7111539361 0.4388747491 0.1260350664 0 1.0144333701 -1.2369984651 -0.1036982454 0 -1.6692520527 -0.5797113486 0.0763495242 0 0.0572697756 -2.2424988254 -0.1728811168 0 -1.2890385495 -1.9081525018 -0.0765155668 0 1.6476472795 1.216482512 0.0927936945 0 -1.4474548351 2.4806545586 -0.8522125415 0 0.3543360797 -3.275972142 -0.2939952601 0 -2.0425473139 -2.6847578976 -0.1131646893 0 -2.3146454538 2.0154844257 -1.3263584467 0 -0.6137680248 2.5322989469 -1.556100091 0 -1.7078569351 3.4796506952 -0.5058285584 0 2.9266206263 1.9967107215 1.2578666061 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C8H6Cl2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.7157,-1.6681,-.2323;-3.3689,-.1798,.2424;-1.0493,1.7456,.333;2.2778,1.2702,1.2697;1.8498,1.9788,-.8243;.645,.0993,.0415;-.7112,.4389,.126;1.0144,-1.237,-.1037;-1.6693,-.5797,.0764;.0573,-2.2425,-.1729;-1.289,-1.9082,-.0765;1.6476,1.2165,.0928;-1.4475,2.4807,-.8522;.3543,-3.276,-.294;-2.0425,-2.6848,-.1132;-2.3146,2.0155,-1.3264;-.6138,2.5323,-1.5561;-1.7079,3.4797,-.5058;2.9266,1.9967,1.2579; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/di #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dicamba CONF4 octanol 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 655 A 577 A 577 854 655 56 56 992.4081506653 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 -0.0204561595 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.281971 0.000000 5.113533 3.015891 0.000000 3.328860 5.919730 3.488999 0.000000 3.794774 5.747344 3.130272 2.251703 0.000000 2.736222 4.028571 2.380247 2.354897 2.394488 0.000000 4.038715 2.731284 1.365516 3.306506 3.135744 1.400523 0.000000 1.759756 4.522306 3.653143 3.125433 3.399761 1.394061 2.416398 0.000000 4.528551 1.753960 2.420147 4.519463 4.443054 2.412031 1.399263 2.768865 0.000000 2.720429 4.020706 4.169545 4.398956 4.632142 2.423955 2.805279 1.389957 2.409949 0.000000 4.014957 2.723037 3.684404 4.963525 5.051705 2.790037 2.425596 2.399410 1.390211 1.390547 0.000000 3.093118 5.209387 2.758847 1.336078 1.209559 1.502005 2.483893 2.541483 3.772056 3.816338 4.291402 0.000000 5.910047 3.459471 1.450408 4.454816 3.335334 3.293567 2.380750 4.521295 3.205817 5.003385 4.459644 3.474309 0.000000 2.857459 4.872047 5.251591 5.178076 5.489090 3.404375 3.887388 2.151594 3.391443 1.082120 2.149165 4.690886 6.057789 0.000000 4.867108 2.856694 4.562165 6.018258 6.115934 3.872702 3.403954 3.382488 2.146273 2.146716 1.082698 5.373977 5.251839 2.475335 0.000000 6.330127 2.896815 2.104164 5.327822 4.194748 3.781789 2.677000 4.812100 3.019795 5.008684 4.243690 4.283942 1.092345 6.015709 4.861909 0.000000 5.521009 4.263875 2.092243 4.235485 2.628880 3.171126 2.687283 4.355240 3.669271 5.016202 4.728929 3.092608 1.092318 6.022138 5.598317 1.792446 0.000000 6.792818 4.087810 2.035788 4.890789 3.874383 4.154733 3.261746 5.460710 4.101078 5.997460 5.421083 4.091416 1.088937 7.066538 6.185963 1.784725 1.788177 0.000000 3.961816 6.738094 4.089797 0.974129 2.344208 3.207103 4.115981 3.995897 5.399628 5.315177 5.899179 1.897873 4.880489 6.068452 6.963369 5.843752 4.554077 5.175724 0.000000 C8H6Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19/rA:19nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.9224,-1.3031,-.2301;-3.3079,-.6546,.2454;-1.2696,1.5654,.3589;2.0904,1.5348,1.2982;1.5724,2.199,-.79;.6317,.1659,.0557;-.7579,.3184,.1405;1.1784,-1.1069,-.1012;-1.5696,-.8197,.0793;.3659,-2.2317,-.1818;-1.0133,-2.0832,-.0852;1.4743,1.4077,.1195;-1.7624,2.2512,-.8203;.7999,-3.2144,-.3119;-1.655,-2.954,-.1307;-2.5584,1.6778,-1.3006;-.9427,2.4217,-1.5219;-2.1556,3.2026,-.4652;2.6352,2.3423,1.2945; 0.9171026 0.4895094 0.3444087 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= 577 RedAO= T EigKep= 1.90D-06 NBF= 577 NBsUse= 574 1.00D-06 EigRej= 9.61D-07 NBFU= 574 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= 651 651 651 651 651 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1454.76553476212 -1454.81100035544 -0.045465593315 -1454.81090896450 0.000091390943 -1454.81135709480 -0.000448130302 -1454.81139485130 -0.000037756504 -1454.81139733509 -0.000002483787 -1454.81139798893 -0.000000653838 -1454.81139801224 -0.000000023314 -1454.81139801612 -0.000000003873 -1454.81139801625 -0.000000000136 -1454.81139801637 -0.000000000115 -1454.81139801625 0.000000000115 -1454.81139802 12 1.450317945881e+03 -5.421941822132e+03 1.524422684290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605154410 LenY= 6604724730 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. PT9878.100S Tue Sep 6 22:58:52 2022 -101.56794 -101.56609 -19.18824 -19.16107 -19.13761 -10.33339 -10.26467 -10.25964 -10.25173 -10.21973 -10.21670 -10.20378 -10.20031 -9.48267 -9.48074 -7.24659 -7.24469 -7.23788 -7.23750 -7.23600 -7.23549 -1.12994 -1.07422 -1.04227 -0.91748 -0.88744 -0.83858 -0.79345 -0.74668 -0.70418 -0.68332 -0.61960 -0.61386 -0.54496 -0.53012 -0.52353 -0.51023 -0.48541 -0.47602 -0.46010 -0.45819 -0.44663 -0.42708 -0.41717 -0.40716 -0.40030 -0.38059 -0.36832 -0.34820 -0.33353 -0.32967 -0.32916 -0.31364 -0.30100 -0.27488 -0.25644 -0.05072 -0.03893 -0.02202 -0.00542 0.00233 0.00276 0.01712 0.02658 0.03150 0.04047 0.04516 0.05086 0.05660 0.06134 0.07312 0.07676 0.08077 0.08842 0.09345 0.09572 0.09964 0.10503 0.10583 0.11141 0.12842 0.13054 0.13514 0.13700 0.14442 0.14783 0.15156 0.15499 0.16419 0.16589 0.17265 0.18248 0.18442 0.18620 0.19289 0.20041 0.20304 0.20694 0.21605 0.21775 0.21993 0.22770 0.22941 0.23430 0.23570 0.24476 0.24865 0.25138 0.25521 0.25776 0.26798 0.27048 0.27414 0.28144 0.29010 0.29812 0.30285 0.31234 0.31772 0.32025 0.32851 0.33057 0.33345 0.33955 0.34385 0.35276 0.36097 0.36500 0.36859 0.37700 0.38181 0.38285 0.39239 0.39758 0.40601 0.40870 0.41506 0.41814 0.42947 0.43500 0.43876 0.44844 0.45631 0.45900 0.46802 0.47524 0.48130 0.48929 0.49964 0.50686 0.51593 0.52797 0.53007 0.53697 0.54583 0.55002 0.55133 0.55245 0.56405 0.56584 0.58962 0.59339 0.60625 0.61056 0.61338 0.61879 0.62511 0.63268 0.64131 0.64611 0.65687 0.66498 0.67494 0.68034 0.68112 0.69505 0.70038 0.70737 0.71799 0.73251 0.73888 0.74993 0.75405 0.77276 0.78178 0.78451 0.80564 0.81217 0.82524 0.83933 0.85213 0.86439 0.87907 0.88288 0.88829 0.89802 0.91527 0.92965 0.93755 0.95105 0.96456 0.97106 0.98091 0.99834 1.00274 1.01166 1.02991 1.03295 1.04152 1.05631 1.06665 1.06869 1.07408 1.09045 1.09716 1.10920 1.11934 1.12061 1.12657 1.13387 1.13544 1.14638 1.15087 1.15447 1.16044 1.17116 1.18425 1.18641 1.19585 1.20664 1.20885 1.21859 1.22400 1.23101 1.24219 1.24904 1.25145 1.27011 1.27566 1.27957 1.28943 1.29527 1.30201 1.31100 1.31810 1.32520 1.32997 1.34926 1.35517 1.36812 1.37426 1.38069 1.38644 1.39715 1.40769 1.41786 1.42209 1.43175 1.43456 1.43921 1.45058 1.47179 1.48531 1.49712 1.51275 1.53525 1.54303 1.54983 1.56570 1.57450 1.58734 1.61705 1.64698 1.65364 1.66401 1.67305 1.69276 1.69602 1.71118 1.73202 1.77785 1.78327 1.79243 1.81760 1.82560 1.84512 1.88062 1.89961 1.90831 1.92183 1.95102 1.96748 1.97769 1.99803 2.01386 2.02414 2.04374 2.04810 2.05353 2.07416 2.09471 2.10012 2.11659 2.12093 2.12423 2.14737 2.16098 2.17316 2.17915 2.19290 2.20609 2.22149 2.23943 2.24604 2.26870 2.27452 2.29551 2.30082 2.33240 2.35044 2.38237 2.39355 2.41266 2.42095 2.43175 2.45009 2.48316 2.49552 2.53024 2.54739 2.57550 2.62551 2.63315 2.64813 2.68963 2.72185 2.73962 2.77085 2.78247 2.79010 2.80433 2.81521 2.82291 2.82994 2.83958 2.85461 2.86949 2.87285 2.88729 2.90626 2.91229 2.92474 2.94941 2.95081 2.96116 2.97073 2.98468 2.99467 3.02497 3.03609 3.05072 3.06592 3.09369 3.10888 3.12120 3.15065 3.16690 3.18284 3.19746 3.21609 3.24011 3.24383 3.26084 3.28224 3.29264 3.30002 3.33464 3.33958 3.34637 3.36222 3.37185 3.37585 3.39974 3.41863 3.43147 3.46165 3.46662 3.47495 3.51027 3.52041 3.53150 3.56223 3.57335 3.58587 3.60575 3.61378 3.62021 3.64625 3.66430 3.69825 3.70496 3.72472 3.74548 3.76381 3.77349 3.79667 3.81461 3.84329 3.87295 3.90221 3.93294 3.98749 3.99929 4.00809 4.05561 4.10895 4.11513 4.14236 4.15758 4.18142 4.19860 4.24740 4.25762 4.26536 4.28174 4.30790 4.32566 4.33941 4.35006 4.36252 4.36653 4.38260 4.43987 4.44205 4.47400 4.48565 4.50400 4.53693 4.53904 4.56561 4.60894 4.64287 4.68698 4.68867 4.82648 4.88167 4.89400 4.99381 5.03133 5.07051 5.07940 5.09950 5.13156 5.15234 5.16566 5.17762 5.18598 5.20997 5.21982 5.25722 5.27171 5.28245 5.31762 5.34046 5.34885 5.39307 5.42084 5.43709 5.46035 5.48612 5.49565 5.52107 5.57884 5.59527 5.61774 5.66018 5.67217 5.69670 5.73241 5.75379 5.77780 5.83023 5.87316 5.88890 5.89921 6.00883 6.01670 6.07843 6.15497 6.32962 6.35499 6.38810 6.40809 6.55494 6.76201 6.87943 6.95756 7.04028 7.07502 7.11981 7.14930 7.17864 7.25049 7.26974 7.27204 7.28859 7.31936 7.32497 7.35037 7.36280 7.38228 7.42221 7.42242 7.44882 7.48176 7.56476 7.59587 7.63097 7.64662 7.65539 7.84488 7.86981 7.89727 7.92305 7.93268 7.95497 7.95787 7.96752 8.06292 8.15737 8.21537 8.25811 8.28672 8.33858 8.40600 8.45607 8.75546 9.35886 10.03547 10.09189 14.34974 14.38447 14.39297 14.44010 14.46744 14.48287 14.51244 14.63051 14.67393 14.73351 14.86410 14.91176 15.03004 15.08422 15.22006 23.90038 24.29531 24.88913 24.94926 25.07169 25.33800 25.35974 25.75485 26.05543 26.20547 27.03112 27.06298 28.29044 28.37483 50.17495 50.25152 50.47790 216.04316 216.10798 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 O O O C C C C C C C C H H H H H H -0.275535 -0.260019 -0.661309 -0.510131 -0.777133 -0.079584 0.169075 0.675100 0.994306 -0.508887 -0.546148 0.875329 -0.253956 0.166904 0.168634 0.173861 0.176769 0.163656 0.309071 -0.00000 -0.4503 -1.1672 0.0615 1.2525 -87.9593 -77.4373 -91.6641 1.5659 7.6680 3.8123 -2.2724 8.2496 -5.9772 1.5659 7.6680 3.8123 22.5939 -0.2475 3.4907 -2.7978 27.9608 7.2616 0.3436 8.0950 10.2141 20.7015 -2223.2008 -1179.2378 -240.5837 45.6553 43.5890 15.7492 51.1448 9.7767 7.7638 -539.8764 -424.7863 -260.7282 33.2176 56.2376 6.1515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Single Point dicamba CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1454.811398 RMSD=7.999e-09 Dipole=-0.2374778,-0.430831,0.0286988 Quadrupole=-1.20949,5.7161618,-4.5066718,2.2288251,6.00409,1.9390487 PG=C01 [X(C8H6Cl2O3)] 0 2.7157100646 -1.6681249192 -0.2322610077 0 -3.3689109485 -0.1797552604 0.2423937378 0 -1.0493132387 1.7455625272 0.3330333295 0 2.277815332 1.2701857378 1.2697002013 0 1.8497872131 1.978788783 -0.8243009469 0 0.6449572534 0.0993419387 0.0415144021 0 -0.7111539361 0.4388747491 0.1260350664 0 1.0144333701 -1.2369984651 -0.1036982454 0 -1.6692520527 -0.5797113486 0.0763495242 0 0.0572697756 -2.2424988254 -0.1728811168 0 -1.2890385495 -1.9081525018 -0.0765155668 0 1.6476472795 1.216482512 0.0927936945 0 -1.4474548351 2.4806545586 -0.8522125415 0 0.3543360797 -3.275972142 -0.2939952601 0 -2.0425473139 -2.6847578976 -0.1131646893 0 -2.3146454538 2.0154844257 -1.3263584467 0 -0.6137680248 2.5322989469 -1.556100091 0 -1.7078569351 3.4796506952 -0.5058285584 0 2.9266206263 1.9967107215 1.2578666061