Gaussian 16 GINC-HASSIO APULGAR Optimization 24-DB CONF35 water EM64L-G16RevC.01 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 64 64 406 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C10H10Cl2O3)] C1[X(C10H10Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 239.01119999999986 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0429,2.5665,-.6867;-5.1184,-.9288,-.9188;.5215,.2994,.048;6.1515,-1.2309,1.5335;5.4564,.8295,1.0376;2.8018,.004,.5884;1.4679,-.6918,.4299;3.8769,-.9868,.9984;-.751,-.059,-.1553;5.2214,-.3471,1.1804;-1.6402,.9564,-.5242;-1.2488,-1.3522,-.0284;-2.9767,.6994,-.7591;-2.5898,-1.6233,-.2621;-3.4441,-.5993,-.6251;2.7101,.7904,1.3402;3.0736,.4813,-.3551;1.1625,-1.1638,1.37;1.5264,-1.4733,-.3352;3.9796,-1.784,.256;3.6123,-1.4883,1.9343;-.6011,-2.1703,.2545;-3.641,1.5041,-1.0421;-2.9527,-2.636,-.1567;7.005,-.7853,1.6465; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4121503/Gau-410.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4121503/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/24-DB #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 24-DB CONF35 water 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 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 -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 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 11 15 7 9 10 25 10 7 8 16 17 18 19 10 20 21 11 12 13 14 22 15 23 15 24 1.725 1.7315 1.4227 1.3375 1.3307 0.9694 1.2083 1.5127 1.5184 1.0917 1.0917 1.0953 1.0953 1.5001 1.0942 1.0943 1.3993 1.3915 1.3811 1.3879 1.0812 1.3867 1.0811 1.3821 1.0809 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 10 7 7 7 8 8 16 3 3 3 6 6 18 6 6 6 10 10 20 3 3 11 4 4 5 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 8 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 12 12 5 8 8 9 13 13 14 22 22 15 23 23 15 24 24 13 14 14 119.1446 109.9347 110.6369 109.2352 109.2748 110.0896 110.0163 107.5255 107.111 110.1849 110.1896 110.7415 110.7509 107.8795 112.9027 111.0233 111.0265 107.9897 107.962 105.6051 116.7587 125.1381 118.1032 122.8325 112.0529 125.1131 118.8244 119.5213 121.6542 120.7881 120.8441 118.3678 118.9455 120.0366 121.0179 119.783 119.4039 120.8131 119.193 120.081 120.7259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 9 7 7 25 25 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 20 20 21 21 3 3 12 12 3 3 11 11 1 1 9 9 9 9 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 11 12 5 8 3 18 19 3 18 19 3 18 19 10 20 21 10 20 21 10 20 21 4 5 4 5 4 5 1 13 1 13 14 22 14 22 15 23 15 23 15 24 15 24 2 14 2 14 2 13 2 13 -179.8458 -59.3166 59.6111 179.7633 -0.2406 -0.1642 -179.7454 179.9722 59.7978 -59.8423 58.6297 -61.5448 178.8152 -58.7507 -178.9251 61.4349 -179.5596 59.0038 -58.1565 -58.7234 179.84 62.6797 59.6028 -61.8338 -178.9941 -179.7188 0.7114 -56.5812 123.849 57.1592 -122.4106 -0.0087 -179.9988 179.9949 0.0048 -179.9901 0.0143 0.006 -179.9896 179.9921 -0.0403 -0.0178 179.9498 -0.0034 -179.982 179.9923 0.0137 -179.9766 0.0204 0.0562 -179.9469 179.9869 -0.01 -0.0348 179.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 421 A 406 A 654 421 1117.8516645472 25 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= 406 RedAO= T EigKep= 1.19D-06 NBF= 406 NBsUse= 405 1.00D-06 EigRej= 6.09D-07 NBFU= 405 Berny optimization. local minimum Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.00597 0.00763 0.01367 0.02157 0.02218 0.02224 0.02235 0.02263 0.02281 0.02295 0.02299 0.02312 0.02451 0.02601 0.03909 0.04004 0.05048 0.05216 0.05291 0.05542 0.05558 0.08066 0.09636 0.11281 0.11981 0.13275 0.13558 0.15446 0.15827 0.16005 0.16107 0.18985 0.21575 0.21945 0.22385 0.23433 0.23583 0.24698 0.24954 0.25012 0.25665 0.26995 0.28024 0.30324 0.31826 0.32484 0.33486 0.34071 0.34207 0.34348 0.34358 0.34613 0.34701 0.35225 0.35854 0.35927 0.36359 0.39614 0.43525 0.44310 0.46655 0.48178 0.48320 0.49784 0.52039 0.53750 0.60695 0.91641 -9.30373624e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.32189 3.33635 2.72925 2.56417 2.55376 1.83735 2.29836 2.86631 2.88344 2.06542 2.06549 2.06862 2.06863 2.83938 2.06948 2.06974 2.65736 2.64331 2.62230 2.63308 2.04251 2.62860 2.04416 2.62177 2.04496 2.07420 1.90270 1.93004 1.90695 1.90699 1.92045 1.92022 1.87836 1.86600 1.90824 1.90804 1.93974 1.94003 1.90124 1.97603 1.94446 1.94414 1.87193 1.87070 1.84997 2.04812 2.17514 2.05993 2.13255 1.95337 2.19726 2.08613 2.07231 2.12475 2.11038 2.09916 2.07364 2.07047 2.09826 2.11445 2.08465 2.09253 2.10601 2.07687 2.09013 2.11619 -3.14041 -1.03889 1.04102 -3.14154 -0.00001 0.00033 -3.14073 -3.13972 1.06220 -1.05854 1.02716 -1.05410 3.10834 -1.02368 -3.10494 1.05751 -3.13887 1.03268 -1.02907 -1.03057 3.14098 1.07922 1.03613 -1.07551 -3.13726 -3.13325 0.00891 -0.98111 2.16104 0.99909 -2.14194 0.00007 -3.14158 -3.14146 0.00008 3.14154 -0.00001 -0.00013 3.14151 3.14155 -0.00005 0.00002 -3.14158 0.00008 -3.14151 -3.14155 0.00004 3.14151 -0.00007 -0.00007 3.14154 -3.14156 0.00002 0.00003 -3.14158 0.00002 0.00001 0.00003 -0.00003 0.00012 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 0.00001 0.00016 -0.00004 0.00023 -0.00003 -0.00021 -0.00007 0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 0.00000 -0.00000 -0.00003 0.00007 0.00008 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00007 -0.00006 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00012 -0.00004 -0.00004 0.00005 0.00004 0.00010 -0.00006 -0.00004 -0.00002 0.00009 0.00009 -0.00005 -0.00004 0.00009 -0.00005 0.00005 -0.00014 0.00008 -0.00003 -0.00004 0.00007 -0.00000 0.00010 -0.00010 -0.00007 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00004 -0.00016 -0.00019 -0.00011 0.00016 0.00018 0.00004 -0.00003 0.00004 0.00013 -0.00006 0.00004 0.00014 -0.00005 0.00002 0.00011 -0.00008 -0.00019 -0.00024 -0.00013 -0.00017 -0.00022 -0.00012 -0.00018 -0.00023 -0.00013 0.00010 0.00003 0.00008 0.00001 0.00011 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 0.00005 -0.00001 -0.00002 0.00009 0.00005 0.00013 0.00007 0.00003 0.00000 0.00001 0.00002 0.00002 0.00019 -0.00000 -0.00000 0.00007 -0.00004 -0.00007 -0.00004 0.00000 0.00001 0.00006 0.00006 0.00002 -0.00008 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00015 -0.00004 -0.00003 0.00001 0.00001 -0.00009 0.00009 0.00004 0.00001 -0.00009 -0.00011 0.00006 0.00005 -0.00011 0.00006 -0.00021 0.00012 0.00009 0.00007 0.00006 -0.00013 0.00002 -0.00012 0.00010 0.00015 -0.00010 -0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00014 -0.00006 -0.00021 0.00017 0.00019 0.00007 0.00008 -0.00006 -0.00011 -0.00000 -0.00007 -0.00012 -0.00001 -0.00003 -0.00008 0.00002 -0.00006 -0.00003 -0.00013 -0.00005 -0.00002 -0.00013 -0.00007 -0.00004 -0.00014 0.00003 0.00004 0.00007 0.00008 0.00004 0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00015 -0.00006 0.00032 0.00002 -0.00007 0.00001 0.00007 0.00001 0.00001 -0.00000 -0.00000 0.00011 -0.00000 -0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00008 -0.00007 0.00006 0.00004 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00015 -0.00002 0.00017 0.00004 0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00008 -0.00008 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00030 -0.00025 -0.00033 0.00034 0.00037 0.00011 0.00004 -0.00002 0.00002 -0.00006 -0.00002 0.00002 -0.00006 -0.00001 0.00003 -0.00005 -0.00024 -0.00026 -0.00026 -0.00023 -0.00024 -0.00025 -0.00025 -0.00027 -0.00027 0.00014 0.00007 0.00015 0.00009 0.00015 0.00008 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 3.32193 3.33641 2.72940 2.56412 2.55408 1.83738 2.29828 2.86632 2.88351 2.06542 2.06549 2.06861 2.06863 2.83949 2.06948 2.06974 2.65740 2.64334 2.62231 2.63307 2.04251 2.62860 2.04419 2.62182 2.04497 2.07419 1.90268 1.93007 1.90696 1.90699 1.92044 1.92022 1.87835 1.86604 1.90816 1.90797 1.93980 1.94007 1.90126 1.97607 1.94446 1.94413 1.87192 1.87067 1.84998 2.04813 2.17512 2.05994 2.13240 1.95335 2.19744 2.08617 2.07233 2.12469 2.11040 2.09914 2.07364 2.07055 2.09818 2.11446 2.08466 2.09251 2.10601 2.07689 2.09016 2.11614 -3.14071 -1.03914 1.04070 -3.14120 0.00036 0.00044 -3.14068 -3.13974 1.06223 -1.05860 1.02713 -1.05408 3.10828 -1.02369 -3.10491 1.05746 -3.13911 1.03242 -1.02933 -1.03080 3.14073 1.07898 1.03588 -1.07578 -3.13753 -3.13311 0.00898 -0.98096 2.16113 0.99924 -2.14185 0.00008 -3.14157 -3.14148 0.00006 3.14152 -0.00002 -0.00011 3.14154 3.14156 -0.00003 0.00002 -3.14157 0.00008 -3.14151 -3.14157 0.00003 3.14153 -0.00006 -0.00006 3.14154 -3.14158 0.00001 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000016 0.001291 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.650955e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 11 15 7 9 10 25 10 7 8 16 17 18 19 10 20 21 11 12 13 14 22 15 23 15 24 1.7579 1.7655 1.4443 1.3569 1.3514 0.9723 1.2162 1.5168 1.5259 1.093 1.093 1.0947 1.0947 1.5025 1.0951 1.0953 1.4062 1.3988 1.3877 1.3934 1.0809 1.391 1.0817 1.3874 1.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 10 7 7 7 8 8 16 3 3 3 6 6 18 6 6 6 10 10 20 3 3 11 4 4 5 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 8 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 12 12 5 8 8 9 13 13 14 22 22 15 23 23 15 24 24 13 14 14 118.8428 109.0168 110.583 109.2605 109.2627 110.0339 110.0208 107.6221 106.914 109.3339 109.3226 111.1389 111.1553 108.9333 113.2184 111.4093 111.391 107.2536 107.1829 105.9955 117.3486 124.6262 118.0252 122.1862 111.9198 125.8939 119.5265 118.7344 121.7391 120.9161 120.273 118.8109 118.6294 120.2213 121.1493 119.4417 119.8929 120.6654 118.996 119.7555 121.2485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 9 9 7 7 25 25 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 20 20 21 21 3 3 12 12 3 3 11 11 1 1 9 9 9 9 22 22 11 11 23 23 12 12 24 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 18 19 11 12 5 8 3 18 19 3 18 19 3 18 19 10 20 21 10 20 21 10 20 21 4 5 4 5 4 5 1 13 1 13 14 22 14 22 15 23 15 23 15 24 15 24 2 14 2 14 2 13 2 -179.9322 -59.5241 59.6463 -179.9968 -0.0008 0.0189 -179.9503 -179.8928 60.8597 -60.6497 58.8519 -60.3956 178.0949 -58.6524 -177.8999 60.5907 -179.8437 59.1684 -58.9613 -59.0475 179.9646 61.835 59.3659 -61.622 -179.7516 -179.5218 0.5104 -56.2135 123.8187 57.2438 -122.724 0.0041 -179.9994 -179.9922 0.0043 179.9967 -0.0007 -0.0073 179.9953 179.9977 -0.003 0.0012 -179.9995 0.0047 -179.995 -179.9978 0.0024 179.9953 -0.0039 -0.0041 179.9968 -179.9981 0.001 0.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0230919151 PCM SMD-Coulomb. 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1.1297300 0.1494473 0.1323132 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 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= 406 RedAO= T EigKep= 1.28D-06 NBF= 406 NBsUse= 405 1.00D-06 EigRej= 6.40D-07 NBFU= 405 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 -1.23722036e+00 -2.31556954e+00 1.15919851e-02 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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003738351 0.015025940 -0.001897938 -0.014652544 -0.003061270 -0.002523838 0.007861793 0.007288799 0.000340750 0.008238874 -0.011296862 0.003412380 0.004437718 0.015031537 -0.001911091 -0.000550616 0.001924492 -0.000465672 0.006741292 -0.008130744 0.002857572 -0.001606713 -0.002589172 -0.000298205 -0.007414532 -0.002637083 -0.001101869 -0.011708170 -0.004937719 -0.000659521 -0.003278942 -0.005876330 0.000368270 0.002271200 -0.005516938 0.001481323 -0.003553336 0.003610043 -0.001384110 -0.000447444 -0.005126873 0.000837776 0.007691972 0.001955393 0.001264799 -0.000158419 0.000765312 0.000603477 0.000069048 0.000602338 -0.000865713 -0.001031522 0.000806409 0.000571105 -0.000670088 0.000448528 -0.001187047 0.001263627 -0.000347113 -0.000511045 0.001067407 0.000025821 0.001126081 0.000732072 0.000727638 0.000020452 -0.000489298 0.000433125 -0.000215096 -0.000975478 -0.000805492 -0.000080052 0.002423749 0.001680219 0.000217211 0.015031537 0.004659995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1533.43404077846 -1533.43405164975 -0.000010871280 -1533.43405157373 0.000000076019 -1533.43405176881 -0.000000195087 -1533.43405177045 -0.000000001634 -1533.43405177135 -0.000000000906 -1533.43405177140 -0.000000000045 -1533.43405177137 0.000000000028 -1533.43405177138 -0.000000000008 -1533.43405177146 -0.000000000085 -1533.43405177 10 1.528755267690e+03 -5.834646612240e+03 1.664647307769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605662990 LenY= 6605485308 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) PT24073.400S Tue Sep 6 11:49:02 2022 Mulliken charges: 1 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 0.189725 0.336739 -0.094947 -0.259938 -0.431610 -0.100268 -0.364895 -0.542457 -1.416880 0.330079 1.271183 -0.943368 -0.298060 -0.408507 0.676907 0.172526 0.172756 0.190768 0.190544 0.209259 0.209527 0.192353 0.197840 0.184590 0.336134 -0.00000 -101.56330 -101.56069 -19.17619 -19.16735 -19.12913 -10.32042 -10.25803 -10.24737 -10.24291 -10.22606 -10.20027 -10.19404 -10.19045 -10.18568 -10.17303 -9.47782 -9.47521 -7.24244 -7.23972 -7.23274 -7.23221 -7.23007 -7.22981 -1.11869 -1.08203 -1.03178 -0.91106 -0.87854 -0.83438 -0.81173 -0.76111 -0.75452 -0.71453 -0.65648 -0.62315 -0.60107 -0.58560 -0.55028 -0.51587 -0.50745 -0.50366 -0.49710 -0.48519 -0.47501 -0.46411 -0.44535 -0.43274 -0.42401 -0.40666 -0.40654 -0.40153 -0.37836 -0.37578 -0.37523 -0.35664 -0.34500 -0.34190 -0.33571 -0.32797 -0.32145 -0.31606 -0.30012 -0.26808 -0.23512 -0.03481 -0.01956 -0.01128 -0.00943 0.00393 0.00917 0.01313 0.02508 0.03242 0.03958 0.03967 0.04564 0.05294 0.05621 0.06302 0.07028 0.07175 0.07455 0.07496 0.08255 0.09136 0.09400 0.10014 0.10109 0.10498 0.11183 0.11614 0.12196 0.12664 0.13089 0.13187 0.13848 0.14282 0.14305 0.14886 0.16099 0.16911 0.17392 0.17485 0.18065 0.18080 0.18349 0.18660 0.19102 0.19394 0.19710 0.20478 0.21014 0.21117 0.21850 0.22506 0.22798 0.23009 0.23417 0.23682 0.23838 0.24403 0.24837 0.25297 0.25340 0.26333 0.26977 0.27215 0.27795 0.27836 0.28260 0.29109 0.29207 0.29912 0.30039 0.30388 0.31185 0.32156 0.32745 0.33142 0.34255 0.34489 0.35127 0.35910 0.37198 0.38334 0.38603 0.40652 0.41517 0.42569 0.42939 0.43246 0.45248 0.45687 0.46256 0.46585 0.47817 0.48021 0.48607 0.50338 0.50961 0.51436 0.53715 0.54466 0.55655 0.55840 0.57650 0.58042 0.59144 0.59335 0.60052 0.61153 0.61784 0.62307 0.63480 0.63686 0.64811 0.65407 0.65584 0.66121 0.67394 0.67799 0.67834 0.69186 0.69806 0.71564 0.71949 0.72262 0.75341 0.76330 0.76650 0.81029 0.81691 0.83458 0.83947 0.84479 0.84872 0.85223 0.85801 0.86366 0.86445 0.86834 0.87560 0.88026 0.90135 0.90886 0.93484 0.94674 0.96021 0.96515 0.97835 0.99399 0.99675 1.02020 1.02938 1.03180 1.04529 1.04543 1.05157 1.07763 1.09476 1.10725 1.11598 1.13619 1.13694 1.15761 1.18803 1.19543 1.19933 1.20157 1.22580 1.23492 1.23544 1.24857 1.25757 1.27953 1.28362 1.29140 1.31834 1.32034 1.35501 1.40280 1.44169 1.45556 1.48482 1.49440 1.49805 1.52242 1.52920 1.55045 1.55222 1.56132 1.57021 1.58002 1.59860 1.60518 1.61394 1.61683 1.62003 1.65356 1.68506 1.69311 1.69912 1.70084 1.70471 1.72953 1.74766 1.76458 1.77935 1.80191 1.82271 1.84564 1.85115 1.87288 1.89842 1.90555 1.92355 1.94584 1.94807 1.95201 2.00114 2.01135 2.02693 2.05849 2.07177 2.08284 2.08865 2.08879 2.13719 2.14837 2.14848 2.21007 2.22504 2.25941 2.26786 2.27082 2.28331 2.28711 2.31186 2.31248 2.34262 2.36239 2.40265 2.42064 2.43333 2.46306 2.52016 2.52648 2.52934 2.53512 2.55409 2.56285 2.58593 2.59169 2.59539 2.59795 2.61908 2.62395 2.67231 2.68605 2.70838 2.72434 2.72621 2.72796 2.76210 2.76299 2.77642 2.78532 2.82924 2.84129 2.85160 2.86177 2.88096 2.89686 2.90356 2.94263 2.97787 3.04812 3.05129 3.06208 3.06911 3.08002 3.08146 3.13993 3.16210 3.16640 3.19663 3.22873 3.23110 3.25565 3.32860 3.34297 3.36701 3.42554 3.45176 3.53539 3.57756 3.62552 3.65549 3.78744 3.79344 3.81254 3.83345 3.83737 3.84008 4.05013 4.05541 4.07448 4.08488 4.14476 4.20250 4.23909 4.36377 4.82920 4.94735 5.03043 5.03347 5.17536 5.36990 5.38497 5.59240 5.79507 5.83098 9.76452 9.79865 23.50116 23.77762 23.86739 23.87435 23.89668 23.91485 23.92500 24.01114 24.06856 24.15070 25.82140 25.83451 26.10291 26.21907 26.57486 26.61705 49.85453 49.96829 49.98745 215.75373 215.79428 1-A. Mulliken charges: 1 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 0.214475 0.349314 -0.122088 -0.269809 -0.426050 -0.123000 -0.344328 -0.519682 -1.439026 0.308674 1.286069 -0.929960 -0.378052 -0.354947 0.665408 0.175139 0.175183 0.194468 0.194496 0.211849 0.212225 0.195881 0.201936 0.188084 0.333739 -0.00000 -1.20527536e+00 -2.36521612e+00 8.69557901e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0635 -6.0118 0.0221 6.7474 -104.0865 -104.0708 -102.5465 15.2857 -0.1316 0.0813 -0.5186 -0.5029 1.0214 15.2857 -0.1316 0.0813 -198.2758 -16.4772 0.0106 21.3878 -44.6799 0.7760 -24.7726 0.8329 -0.0075 -0.4433 -7141.9428 -1133.2493 -132.2587 461.7661 -4.3083 -19.5389 0.1753 -0.0125 -0.0342 -1702.5755 -1374.2005 -222.5676 2.5843 -0.0995 12.6800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1533.4340518 3.159E-9 2.612E-5 -1.4853602,0.033714,1.4516463,-10.9705609,1.3842991,-2.274016 C01 [X(C10H10Cl2O3)] 1.0528668 -2.3520246 0.6375449 0.000001253 0.000013901 0.000000043 -0.000011076 -0.000005622 -0.000002352 -0.000056999 -0.000002242 0.000005994 0.000086013 -0.000072582 0.000022737 0.000029229 -0.000000121 0.000002864 -0.000004379 -0.000003253 -0.000001752 0.000025982 -0.000001340 -0.000003888 -0.000029102 -0.000027909 -0.000007354 0.000040126 -0.000015971 0.000001336 -0.000088601 0.000098808 -0.000022794 -0.000025358 0.000044029 -0.000015650 -0.000010224 -0.000014147 0.000002828 0.000034728 -0.000044355 0.000016767 0.000038121 -0.000003639 0.000007940 -0.000042504 0.000007372 -0.000009962 -0.000001775 0.000003713 0.000001925 -0.000000048 0.000006037 -0.000001597 -0.000005422 -0.000002333 0.000001142 -0.000005842 -0.000003681 -0.000002499 0.000003433 0.000002621 -0.000000700 0.000005436 0.000006730 0.000002740 0.000006321 0.000003483 0.000000299 -0.000006208 0.000009531 -0.000002176 0.000000653 -0.000011046 0.000000810 0.000016242 0.000012018 0.000003299 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1002,2.6219,-.7104;-5.1652,-.967,-.9303;.5222,.3239,.0501;6.184,-1.2698,1.5365;5.5097,.8183,1.0448;2.8161,.0088,.5981;1.4782,-.6874,.4364;3.8949,-.9902,1.0056;-.7679,-.0408,-.1593;5.2473,-.3609,1.1862;-1.6719,.9689,-.5343;-1.2564,-1.3449,-.0285;-3.012,.6977,-.7713;-2.5993,-1.6332,-.263;-3.462,-.611,-.6313;2.7258,.792,1.3551;3.0885,.4899,-.3448;1.1576,-1.1494,1.3755;1.5249,-1.4573,-.3404;4.0039,-1.7865,.2618;3.642,-1.4894,1.9472;-.5933,-2.149,.2579;-3.6861,1.4934,-1.0586;-2.9595,-2.6481,-.1568;7.0389,-.8189,1.6426; Gaussian 16 GINC-HASSIO APULGAR Optimization 24-DB CONF35 water EM64L-G16RevC.01 69 C1[X(C10H10Cl2O3)] 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 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1002,2.6219,-.7104;-5.1652,-.967,-.9303;.5222,.3239,.0501;6.184,-1.2698,1.5365;5.5097,.8183,1.0448;2.8161,.0088,.5981;1.4782,-.6874,.4364;3.8949,-.9902,1.0056;-.7679,-.0408,-.1593;5.2473,-.3609,1.1862;-1.6719,.9689,-.5343;-1.2564,-1.3449,-.0285;-3.012,.6977,-.7713;-2.5993,-1.6332,-.263;-3.462,-.611,-.6313;2.7258,.792,1.3551;3.0885,.4899,-.3448;1.1576,-1.1494,1.3755;1.5249,-1.4573,-.3404;4.0039,-1.7865,.2618;3.642,-1.4894,1.9472;-.5933,-2.149,.2579;-3.6861,1.4934,-1.0586;-2.9595,-2.6481,-.1568;7.0389,-.8189,1.6426; Optimization 24-DB CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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/group4/24-DB/water/CONF35/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 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 11 15 7 9 10 25 10 7 8 16 17 18 19 10 20 21 11 12 13 14 22 15 23 15 24 1.7579 1.7655 1.4443 1.3569 1.3514 0.9723 1.2162 1.5168 1.5259 1.093 1.093 1.0947 1.0947 1.5025 1.0951 1.0953 1.4062 1.3988 1.3877 1.3934 1.0809 1.391 1.0817 1.3874 1.0821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 10 7 7 7 8 8 16 3 3 3 6 6 18 6 6 6 10 10 20 3 3 11 4 4 5 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 8 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 12 12 5 8 8 9 13 13 14 22 22 15 23 23 15 24 24 13 14 14 118.8428 109.0168 110.583 109.2605 109.2627 110.0339 110.0208 107.6221 106.914 109.3339 109.3226 111.1389 111.1553 108.9333 113.2184 111.4093 111.391 107.2536 107.1829 105.9955 117.3486 124.6262 118.0252 122.1862 111.9198 125.8939 119.5265 118.7344 121.7391 120.9161 120.273 118.8109 118.6294 120.2213 121.1493 119.4417 119.8929 120.6654 118.996 119.7555 121.2485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 9 7 7 25 25 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 20 20 21 21 3 3 12 12 3 3 11 11 1 1 9 9 9 9 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 11 12 5 8 3 18 19 3 18 19 3 18 19 10 20 21 10 20 21 10 20 21 4 5 4 5 4 5 1 13 1 13 14 22 14 22 15 23 15 23 15 24 15 24 2 14 2 14 2 13 2 13 -179.9322 -59.5241 59.6463 -179.9968 -0.0008 0.0189 -179.9503 -179.8928 60.8597 -60.6497 58.8519 -60.3956 178.0949 -58.6524 -177.8999 60.5907 -179.8437 59.1684 -58.9613 -59.0475 179.9646 61.835 59.3659 -61.622 -179.7516 -179.5218 0.5104 -56.2135 123.8187 57.2438 -122.724 0.0041 -179.9994 -179.9922 0.0043 179.9967 -0.0007 -0.0073 179.9953 179.9977 -0.003 0.0012 -179.9995 0.0047 -179.995 -179.9978 0.0024 179.9953 -0.0039 -0.0041 179.9968 -179.9981 0.001 0.0016 -179.9992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00002 0.00152 0.00263 0.00339 0.01382 0.01650 0.01716 0.01759 0.01856 0.02123 0.02518 0.02638 0.02790 0.02914 0.03113 0.03299 0.03758 0.03803 0.04008 0.04684 0.05151 0.06301 0.06806 0.08055 0.10070 0.10122 0.11325 0.11696 0.12242 0.12862 0.14525 0.15063 0.15362 0.15408 0.17218 0.18129 0.18950 0.20022 0.20455 0.20656 0.21596 0.23696 0.24514 0.24750 0.25442 0.27177 0.29362 0.30089 0.32186 0.32617 0.32892 0.33200 0.33467 0.33696 0.33996 0.34611 0.35093 0.36182 0.36329 0.36402 0.37492 0.39582 0.42553 0.45798 0.46850 0.49823 0.49880 0.55306 0.80018 Angle between quadratic step and forces= 88.92 degrees. 1 2 3 0.02291423 0.00069548 0.00000067 0.00060426 0.00000121 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.32189 3.33635 2.72925 2.56417 2.55376 1.83735 2.29836 2.86631 2.88344 2.06542 2.06549 2.06862 2.06863 2.83938 2.06948 2.06974 2.65736 2.64331 2.62230 2.63308 2.04251 2.62860 2.04416 2.62177 2.04496 2.07420 1.90270 1.93004 1.90695 1.90699 1.92045 1.92022 1.87836 1.86600 1.90824 1.90804 1.93974 1.94003 1.90124 1.97603 1.94446 1.94414 1.87193 1.87070 1.84997 2.04812 2.17514 2.05993 2.13255 1.95337 2.19726 2.08613 2.07231 2.12475 2.11038 2.09916 2.07364 2.07047 2.09826 2.11445 2.08465 2.09253 2.10601 2.07687 2.09013 2.11619 -3.14041 -1.03889 1.04102 -3.14154 -0.00001 0.00033 -3.14073 -3.13972 1.06220 -1.05854 1.02716 -1.05410 3.10834 -1.02368 -3.10494 1.05751 -3.13887 1.03268 -1.02907 -1.03057 3.14098 1.07922 1.03613 -1.07551 -3.13726 -3.13325 0.00891 -0.98111 2.16104 0.99909 -2.14194 0.00007 -3.14158 -3.14146 0.00008 3.14154 -0.00001 -0.00013 3.14151 3.14155 -0.00005 0.00002 -3.14158 0.00008 -3.14151 -3.14155 0.00004 3.14151 -0.00007 -0.00007 3.14154 -3.14156 0.00002 0.00003 -3.14158 0.00002 0.00001 0.00003 -0.00003 0.00012 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00010 -0.00009 0.00036 0.00002 -0.00003 0.00002 0.00007 -0.00019 0.00021 -0.00003 0.00004 0.00013 -0.00079 0.00078 0.00009 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00005 0.00007 0.00002 0.00000 -0.00014 -0.00007 -0.00002 0.00007 0.00061 -0.00060 0.00001 0.00012 0.00050 -0.00063 -0.00072 0.00076 -0.00003 0.00007 0.00109 -0.00113 0.00378 -0.00393 0.00011 0.00003 -0.00003 -0.00000 -0.00014 -0.00007 0.00021 0.00005 0.00006 -0.00011 0.00004 -0.00007 0.00003 0.00016 -0.00012 -0.00004 0.00002 -0.00002 -0.00000 0.00004 0.00007 -0.00011 -0.00219 -0.00270 -0.00281 0.01081 0.01147 0.00392 0.00683 0.00888 0.00861 0.00862 0.00818 0.00791 0.00792 0.00815 0.00787 0.00788 0.01105 0.00528 0.00517 0.01138 0.00560 0.00549 0.01140 0.00562 0.00551 0.05205 0.05509 0.05619 0.05923 0.05624 0.05928 0.00077 0.00062 0.00016 0.00001 -0.00089 -0.00031 -0.00023 0.00035 -0.00004 0.00026 0.00011 0.00040 0.00032 0.00041 -0.00025 -0.00016 0.00018 -0.00001 -0.00012 -0.00031 -0.00040 -0.00020 -0.00048 -0.00029 0.00003 0.00001 0.00010 -0.00009 0.00036 0.00002 -0.00003 0.00002 0.00007 -0.00019 0.00021 -0.00003 0.00004 0.00013 -0.00079 0.00078 0.00009 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00005 0.00007 0.00002 0.00000 -0.00014 -0.00007 -0.00002 0.00007 0.00061 -0.00060 0.00001 0.00012 0.00050 -0.00063 -0.00072 0.00076 -0.00003 0.00007 0.00108 -0.00113 0.00378 -0.00393 0.00011 0.00003 -0.00003 -0.00000 -0.00014 -0.00007 0.00020 0.00005 0.00006 -0.00011 0.00004 -0.00007 0.00003 0.00016 -0.00012 -0.00004 0.00002 -0.00002 -0.00000 0.00004 0.00007 -0.00011 -0.00219 -0.00270 -0.00281 0.01081 0.01147 0.00392 0.00683 0.00888 0.00861 0.00862 0.00818 0.00791 0.00792 0.00815 0.00787 0.00788 0.01105 0.00528 0.00517 0.01138 0.00560 0.00549 0.01140 0.00562 0.00551 0.05205 0.05509 0.05619 0.05923 0.05624 0.05928 0.00077 0.00062 0.00016 0.00001 -0.00089 -0.00031 -0.00023 0.00035 -0.00004 0.00026 0.00011 0.00040 0.00032 0.00041 -0.00025 -0.00016 0.00018 -0.00001 -0.00012 -0.00031 -0.00040 -0.00020 -0.00048 -0.00029 3.32192 3.33635 2.72935 2.56409 2.55413 1.83737 2.29832 2.86633 2.88352 2.06523 2.06569 2.06859 2.06867 2.83950 2.06869 2.07052 2.65745 2.64334 2.62228 2.63305 2.04251 2.62861 2.04421 2.62184 2.04498 2.07420 1.90256 1.92997 1.90693 1.90706 1.92106 1.91963 1.87837 1.86612 1.90874 1.90741 1.93902 1.94078 1.90122 1.97610 1.94554 1.94301 1.87571 1.86677 1.85009 2.04815 2.17511 2.05993 2.13241 1.95330 2.19747 2.08618 2.07237 2.12464 2.11043 2.09909 2.07367 2.07063 2.09814 2.11442 2.08467 2.09251 2.10601 2.07691 2.09020 2.11607 3.14058 -1.04160 1.03821 -3.13072 0.01145 0.00425 -3.13390 -3.13084 1.07081 -1.04992 1.03534 -1.04619 3.11626 -1.01553 -3.09707 1.06539 -3.12781 1.03796 -1.02390 -1.01920 -3.13661 1.08472 1.04753 -1.06988 -3.13175 -3.08119 0.06400 -0.92492 2.22028 1.05533 -2.08266 0.00084 -3.14096 -3.14130 0.00009 3.14065 -0.00032 -0.00035 -3.14132 3.14151 0.00021 0.00013 -3.14118 0.00041 -3.14110 3.14139 -0.00012 -3.14149 -0.00008 -0.00019 3.14123 3.14123 -0.00019 -0.00045 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000016 0.158550 0.022922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.518398e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 421 A 406 A 406 654 421 64 64 1107.8228615854 25 25 25 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 -0.0230485677 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.427028 0.000000 2.914010 5.913952 0.000000 8.558871 11.618166 6.066720 0.000000 7.072826 11.001890 5.109635 2.248669 0.000000 4.886471 8.184681 2.379325 3.722724 2.847859 0.000000 4.349130 6.788332 1.444259 4.867631 4.346222 1.516786 0.000000 6.398754 9.264695 3.743681 2.366408 2.424799 1.525853 2.501236 0.000000 2.739345 4.559514 1.356902 7.260488 6.449433 3.663401 2.412019 4.898987 0.000000 7.265358 10.642720 4.907744 1.351392 1.216238 2.528543 3.856772 1.502534 6.172109 0.000000 1.757868 4.013469 2.360465 8.427073 7.354683 4.727141 3.689030 6.099128 1.406215 7.252858 0.000000 4.028036 4.029274 2.440235 7.603575 7.184075 4.337058 2.850723 5.266044 1.398782 6.688926 2.404672 0.000000 2.713136 2.726325 3.647630 9.683160 8.713881 6.026273 4.851709 7.328862 2.440504 8.553855 1.387660 2.793961 0.000000 4.533590 2.733717 3.697615 8.973093 8.571772 5.723960 4.243803 6.648121 2.429156 8.080086 2.775772 1.393366 2.421140 0.000000 4.004504 1.765519 4.148810 9.908528 9.238141 6.427261 5.054870 7.546373 2.793999 8.900441 2.389599 2.401399 1.390997 1.387383 0.000000 4.717324 8.401467 2.603371 4.030313 2.801276 1.092972 2.142177 2.159966 3.897729 2.777735 4.789623 4.726337 6.119823 6.070907 6.648504 0.000000 4.714301 8.401737 2.601789 4.027170 2.810872 1.093008 2.142233 2.159827 3.897104 2.779984 4.788205 4.727008 6.118926 6.071673 6.648554 1.764248 0.000000 4.865340 6.732601 2.081108 5.030444 4.787664 2.167138 1.094664 2.766800 2.700387 4.169331 4.017543 2.799424 5.040425 4.127079 5.065340 2.495713 3.061906 0.000000 4.864914 6.733900 2.080972 5.026505 4.793288 2.167348 1.094671 2.765362 2.701052 4.170039 4.017872 2.800932 5.041088 4.128625 5.066512 3.062041 2.497260 1.781632 0.000000 6.814086 9.282563 4.076898 2.577735 3.108905 2.178863 2.760028 1.095123 5.098512 2.105468 6.359358 5.286795 7.514114 6.625809 7.610494 3.078613 2.527441 3.122202 2.572329 0.000000 6.815726 9.280067 4.076736 2.584320 3.102854 2.178740 2.758183 1.095262 5.097300 2.104648 6.359120 5.283771 7.513245 6.622604 7.608328 2.528778 3.078488 2.571897 3.117123 1.749267 0.000000 4.894498 4.869428 2.720848 6.952685 6.831564 4.049170 2.541552 4.695321 2.156193 6.178330 3.393008 1.080851 3.874661 2.135714 3.374233 4.568327 4.569750 2.305216 2.307179 4.611502 4.607230 0.000000 2.842727 2.873709 4.506297 10.573002 9.457363 6.872129 5.801798 8.240212 3.417380 9.395882 2.146351 3.875666 1.081724 3.404440 2.159083 6.886890 6.885591 6.030780 6.031261 8.463900 8.463576 4.956384 0.000000 5.615732 2.879150 4.582413 9.400599 9.229679 6.402079 4.887746 7.147256 3.406122 8.624791 3.857917 2.148359 3.402171 1.082145 2.151119 6.814887 6.816230 4.641638 4.643445 7.029034 7.024913 2.453586 4.300421 0.000000 9.144471 12.473243 6.805065 0.972285 2.318678 4.428148 5.691493 3.212403 8.049690 1.904699 9.154954 8.478247 10.447359 9.858421 10.746276 4.613112 4.611770 5.896625 5.894433 3.471865 3.475788 7.869990 11.299026 10.322396 0.000000 C10H10Cl2O3 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 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3629,2.6827,.0033;5.3184,-1.0331,-.0019;-.4241,.3809,.0014;-6.2994,-1.1309,.0101;-5.4995,.9705,-.0156;-2.7871,.103,.0001;-1.4579,-.6276,.0007;-3.9452,-.8905,.002;.8745,-.0127,.0006;-5.2939,-.2281,-.0022;1.8551,.9951,.0013;1.3012,-1.3449,-.0008;3.21,.6954,.0006;2.658,-1.662,-.0016;3.597,-.6407,-.0009;-2.8455,.7444,-.8829;-2.845,.7469,.8813;-1.3517,-1.2548,-.8902;-1.3523,-1.2551,.8915;-3.9081,-1.546,.8785;-3.9064,-1.551,-.8708;.5784,-2.1485,-.0013;3.9435,1.4904,.0012;2.9696,-2.6983,-.0027;-7.1493,-.6586,.006; 1.1297300 0.1494473 0.1323132 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= 406 RedAO= T EigKep= 1.28D-06 NBF= 406 NBsUse= 405 1.00D-06 EigRej= 6.40D-07 NBFU= 405 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1533.43405177144 -1533.43405177 1 1.528755267751e+03 -5.834646612265e+03 1.664647307734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605662990 LenY= 6605485308 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7738 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450745711. 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= 82621 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.80D-14 1.28D-09 XBig12= 1.84D+02 7.96D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.80D-14 1.28D-09 XBig12= 3.53D+01 1.67D+00. 75 vectors produced by pass 2 Test12= 2.80D-14 1.28D-09 XBig12= 4.11D-01 6.43D-02. 75 vectors produced by pass 3 Test12= 2.80D-14 1.28D-09 XBig12= 2.28D-03 5.27D-03. 75 vectors produced by pass 4 Test12= 2.80D-14 1.28D-09 XBig12= 6.52D-06 2.55D-04. 72 vectors produced by pass 5 Test12= 2.80D-14 1.28D-09 XBig12= 1.31D-08 1.11D-05. 38 vectors produced by pass 6 Test12= 2.80D-14 1.28D-09 XBig12= 2.08D-11 3.71D-07. 3 vectors produced by pass 7 Test12= 2.80D-14 1.28D-09 XBig12= 2.61D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.611 -12.833 239.095 -0.078 -0.117 133.642 265.931 -14.513 261.878 -0.086 -0.140 141.479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24229.400S Tue Sep 6 12:14:30 2022 -101.56330 -101.56069 -19.17619 -19.16735 -19.12913 -10.32042 -10.25803 -10.24737 -10.24291 -10.22606 -10.20027 -10.19404 -10.19045 -10.18568 -10.17303 -9.47782 -9.47521 -7.24244 -7.23972 -7.23274 -7.23221 -7.23007 -7.22981 -1.11869 -1.08203 -1.03178 -0.91106 -0.87854 -0.83438 -0.81173 -0.76111 -0.75452 -0.71453 -0.65648 -0.62315 -0.60107 -0.58560 -0.55028 -0.51587 -0.50745 -0.50366 -0.49710 -0.48519 -0.47501 -0.46411 -0.44535 -0.43274 -0.42401 -0.40666 -0.40654 -0.40153 -0.37836 -0.37578 -0.37523 -0.35664 -0.34500 -0.34190 -0.33571 -0.32797 -0.32145 -0.31606 -0.30012 -0.26808 -0.23512 -0.03481 -0.01956 -0.01128 -0.00943 0.00393 0.00917 0.01313 0.02508 0.03242 0.03958 0.03967 0.04564 0.05294 0.05621 0.06302 0.07028 0.07175 0.07455 0.07496 0.08255 0.09136 0.09400 0.10014 0.10109 0.10498 0.11183 0.11614 0.12196 0.12664 0.13089 0.13187 0.13848 0.14282 0.14305 0.14886 0.16099 0.16911 0.17392 0.17485 0.18065 0.18080 0.18349 0.18660 0.19102 0.19394 0.19710 0.20478 0.21014 0.21117 0.21850 0.22506 0.22798 0.23009 0.23417 0.23682 0.23838 0.24403 0.24837 0.25297 0.25340 0.26333 0.26977 0.27215 0.27795 0.27836 0.28260 0.29109 0.29207 0.29912 0.30039 0.30388 0.31185 0.32156 0.32745 0.33142 0.34255 0.34489 0.35127 0.35910 0.37198 0.38334 0.38603 0.40652 0.41517 0.42569 0.42939 0.43246 0.45248 0.45687 0.46256 0.46585 0.47817 0.48021 0.48607 0.50338 0.50961 0.51436 0.53715 0.54466 0.55655 0.55840 0.57650 0.58042 0.59144 0.59335 0.60052 0.61153 0.61784 0.62307 0.63480 0.63686 0.64811 0.65407 0.65584 0.66121 0.67394 0.67799 0.67834 0.69186 0.69806 0.71564 0.71949 0.72262 0.75341 0.76330 0.76650 0.81029 0.81691 0.83458 0.83947 0.84479 0.84872 0.85223 0.85801 0.86366 0.86445 0.86834 0.87560 0.88026 0.90135 0.90886 0.93484 0.94674 0.96021 0.96515 0.97835 0.99399 0.99675 1.02020 1.02938 1.03180 1.04529 1.04543 1.05157 1.07763 1.09476 1.10725 1.11598 1.13619 1.13694 1.15761 1.18803 1.19543 1.19933 1.20157 1.22580 1.23492 1.23544 1.24857 1.25757 1.27953 1.28362 1.29140 1.31834 1.32034 1.35501 1.40280 1.44169 1.45556 1.48482 1.49440 1.49805 1.52242 1.52920 1.55045 1.55222 1.56132 1.57021 1.58002 1.59860 1.60518 1.61394 1.61683 1.62003 1.65356 1.68506 1.69311 1.69912 1.70084 1.70471 1.72953 1.74766 1.76458 1.77935 1.80191 1.82271 1.84564 1.85115 1.87288 1.89842 1.90555 1.92355 1.94584 1.94807 1.95201 2.00114 2.01135 2.02693 2.05849 2.07177 2.08284 2.08865 2.08879 2.13719 2.14837 2.14848 2.21007 2.22504 2.25941 2.26786 2.27082 2.28331 2.28711 2.31186 2.31248 2.34262 2.36239 2.40265 2.42064 2.43333 2.46306 2.52016 2.52648 2.52934 2.53512 2.55409 2.56285 2.58593 2.59169 2.59539 2.59795 2.61908 2.62395 2.67231 2.68605 2.70838 2.72434 2.72621 2.72796 2.76210 2.76299 2.77642 2.78532 2.82924 2.84129 2.85160 2.86177 2.88096 2.89686 2.90356 2.94263 2.97787 3.04812 3.05129 3.06208 3.06911 3.08002 3.08146 3.13993 3.16210 3.16640 3.19663 3.22873 3.23110 3.25565 3.32860 3.34297 3.36701 3.42554 3.45176 3.53539 3.57756 3.62552 3.65549 3.78744 3.79344 3.81254 3.83345 3.83737 3.84008 4.05013 4.05541 4.07448 4.08488 4.14476 4.20250 4.23909 4.36377 4.82920 4.94735 5.03043 5.03347 5.17536 5.36990 5.38497 5.59240 5.79507 5.83098 9.76452 9.79865 23.50116 23.77762 23.86739 23.87435 23.89668 23.91485 23.92500 24.01114 24.06856 24.15070 25.82140 25.83451 26.10291 26.21907 26.57486 26.61705 49.85453 49.96829 49.98745 215.75373 215.79428 1-A. Mulliken charges: 1 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 0.214475 0.349314 -0.122088 -0.269809 -0.426050 -0.123000 -0.344328 -0.519682 -1.439026 0.308674 1.286069 -0.929960 -0.378052 -0.354947 0.665408 0.175139 0.175183 0.194468 0.194496 0.211849 0.212225 0.195881 0.201936 0.188084 0.333739 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O O C C C C C C C C C C 0.214475 0.349314 -0.122088 0.063930 -0.426050 0.227322 0.044637 -0.095608 -1.439026 0.308674 1.286069 -0.734079 -0.176115 -0.166864 0.665408 0.00000 -1.20527517e+00 -2.36521633e+00 8.69555946e-03 2.62611059e+02 -1.28325517e+01 2.39095331e+02 -7.82046263e-02 -1.17487943e-01 1.33641645e+02 -18.3366 -8.2997 -6.3846 0.0004 0.0012 0.0015 9.7638 20.6382 46.2978 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3834 19.7530 46.2977 61.8858 90.6086 142.6565 147.7680 154.2726 164.2940 172.6629 220.9149 286.4583 346.5089 377.9993 396.6392 421.9280 454.1795 520.1965 524.6256 554.4302 569.5980 628.3995 641.7948 659.8838 728.3039 738.0818 784.7983 818.3518 842.2862 884.4539 891.5548 901.9523 953.1193 1015.9295 1058.6125 1065.9245 1078.6394 1115.1158 1115.8105 1123.8979 1181.8000 1221.2965 1254.2985 1279.7487 1295.6974 1311.8897 1314.9532 1324.7883 1336.1821 1410.5888 1414.0394 1433.3965 1444.8308 1483.8435 1495.1763 1512.2051 1599.8315 1616.6607 1712.6211 3024.0324 3041.5792 3051.1082 3066.6304 3074.4928 3100.5645 3204.2514 3211.2967 3218.3306 3711.7798 12.4184 7.3644 9.6100 3.0345 2.5439 8.4180 3.8995 2.8560 11.9500 4.5196 12.0551 7.2414 7.4163 7.6480 7.5494 9.7559 3.1904 4.3555 1.4272 5.4568 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1533.4340518 4.591E-9 2.612E-5 0.1846876 0.1986911 -1533.2353607 -1533.2344165 -1533.2929868 -1.4853592,0.0337137,1.4516455,-10.97056,1.3842993,-2.2740158 C01 [X(C10H10Cl2O3)] 1.0528666 -2.3520248 0.6375449 -0.1873329 -0.2601489 0.0246423 -0.3400278 -0.9696387 0.0874461 0.0390249 0.1045783 -0.0933998 -1.0808778 -0.2104081 -0.1720827 -0.1981077 -0.1940463 -0.0245837 -0.1743349 -0.0271831 -0.1283708 -2.7925085 0.0615611 -0.5261164 -0.0044622 -0.6142056 0.0414383 -0.5142727 0.0555782 -0.4985014 -1.3766787 0.7872625 -0.3187598 0.4376548 -1.1043977 0.1942776 -0.2599015 0.2685919 -0.5952001 -0.9485996 -0.352644 -0.0364463 -0.0520324 -1.8403608 0.2133538 -0.0866212 0.1489223 -0.5426818 0.0033434 0.0239173 -0.04714 -0.0139387 0.1120148 0.0130836 -0.041338 0.0209915 0.1918481 1.1761835 -0.2923331 0.1965767 -0.6038676 0.617003 -0.1496696 0.2531194 -0.0830683 0.5703249 -0.2431061 -0.1902899 -0.0426185 -0.366208 -0.1138543 -0.0381693 -0.0102147 0.0007038 0.1139359 2.2041807 0.1581416 0.4067363 0.5410486 -0.1330088 0.1690526 0.3376768 0.0873211 0.2206153 1.9587425 -0.2211755 0.3670487 -0.1307708 2.617688 -0.3990453 0.3516894 -0.4181059 0.5408376 -0.0899661 0.245041 -0.0553261 0.6017772 1.3309674 -0.1185022 -0.1196379 -0.1947356 -0.0283616 -0.3180307 0.2350058 -0.0686061 -0.3338935 -0.0404347 -0.0991415 0.0339723 0.0222239 -0.1923547 -0.2475264 0.0145358 -0.0248336 -0.0879119 -0.1580294 -0.0161025 -0.0062691 0.0057539 -0.1455555 -0.1126407 -0.2189786 0.0517883 -0.0266228 0.0112333 -0.0383995 0.0171383 -0.0794061 -0.1522864 1.3202372 0.3053226 0.2329748 0.2905487 -0.0064695 0.0576044 0.2356076 0.0607379 0.0087437 0.0348886 0.030173 0.005485 0.0170569 -0.0646266 -0.1133905 0.0048807 -0.1345596 -0.030322 0.0233666 -0.0212657 0.0368425 -0.0238664 0.019417 0.0941094 0.0402219 0.1187481 -0.1038372 -0.0644482 -0.0452423 0.0725571 0.0835858 0.0040345 0.0871294 0.0115012 0.111675 -0.1126109 -0.0331971 -0.0093586 -0.0440311 0.1112431 -0.0709262 -0.0666453 -0.0280407 -0.1445454 -0.0692423 0.0367754 0.0232093 0.0088392 0.0749912 0.0152178 -0.0755178 -0.0054071 -0.1188716 0.041319 0.0401246 -0.0274862 0.0062374 0.0384628 0.0846669 0.0835874 -0.00149 0.1009205 -0.0303822 0.0597085 0.0439884 -0.0420554 0.0569991 0.0741409 0.0384045 -0.0444231 0.0355863 0.2038958 0.1061879 0.0364103 -0.0273195 0.0346717 0.0931907 0.0272907 -0.0269998 0.0276574 0.1927201 0.1008556 -0.0659226 -0.0088968 -0.0625648 0.0160228 0.0195201 -0.0094879 0.0188087 0.1929048 0.4303181 -0.0493151 0.0045039 -0.0437653 0.3144017 0.012869 0.0036062 0.0116769 0.4459616 258.4521413|15.6436717|235.5545357|23.7909684|-14.8041578|141.3413581 0.000001253 0.000013903 0.000000042 -0.000011078 -0.000005621 -0.000002352 -0.000056999 -0.000002238 0.000005993 0.000086014 -0.000072582 0.000022736 0.000029230 -0.000000117 0.000002863 -0.000004379 -0.000003254 -0.000001752 0.000025985 -0.000001339 -0.000003887 -0.000029104 -0.000027908 -0.000007354 0.000040130 -0.000015984 0.000001340 -0.000088603 0.000098802 -0.000022793 -0.000025362 0.000044054 -0.000015655 -0.000010249 -0.000014162 0.000002825 0.000034719 -0.000044369 0.000016768 0.000038126 -0.000003630 0.000007939 -0.000042482 0.000007369 -0.000009957 -0.000001775 0.000003713 0.000001925 -0.000000048 0.000006036 -0.000001597 -0.000005422 -0.000002333 0.000001142 -0.000005843 -0.000003681 -0.000002500 0.000003433 0.000002621 -0.000000700 0.000005436 0.000006730 0.000002740 0.000006323 0.000003482 0.000000300 -0.000006207 0.000009532 -0.000002176 0.000000655 -0.000011042 0.000000810 0.000016243 0.000012018 0.000003299 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1002,2.6219,-.7104;-5.1652,-.967,-.9303;.5222,.3239,.0501;6.184,-1.2698,1.5365;5.5097,.8183,1.0448;2.8161,.0088,.5981;1.4782,-.6874,.4364;3.8949,-.9902,1.0056;-.7679,-.0408,-.1593;5.2473,-.3609,1.1862;-1.6719,.9689,-.5343;-1.2564,-1.3449,-.0285;-3.012,.6977,-.7713;-2.5993,-1.6332,-.263;-3.462,-.611,-.6313;2.7258,.792,1.3551;3.0885,.4899,-.3448;1.1576,-1.1494,1.3755;1.5249,-1.4573,-.3404;4.0039,-1.7865,.2618;3.642,-1.4894,1.9472;-.5933,-2.149,.2579;-3.6861,1.4934,-1.0586;-2.9595,-2.6481,-.1568;7.0389,-.8189,1.6426; Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H10Cl2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1002,2.6219,-.7104;-5.1652,-.967,-.9303;.5222,.3239,.0501;6.184,-1.2698,1.5365;5.5097,.8183,1.0448;2.8161,.0088,.5981;1.4782,-.6874,.4364;3.8949,-.9902,1.0056;-.7679,-.0408,-.1593;5.2473,-.3609,1.1862;-1.6719,.9689,-.5343;-1.2564,-1.3449,-.0285;-3.012,.6977,-.7713;-2.5993,-1.6332,-.263;-3.462,-.611,-.6313;2.7258,.792,1.3551;3.0885,.4899,-.3448;1.1576,-1.1494,1.3755;1.5249,-1.4573,-.3404;4.0039,-1.7865,.2618;3.642,-1.4894,1.9472;-.5933,-2.149,.2579;-3.6861,1.4934,-1.0586;-2.9595,-2.6481,-.1568;7.0389,-.8189,1.6426; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 24-DB CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 421 A 406 A 406 654 421 64 64 1107.8228615854 25 25 25 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 -0.0230485677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.427028 0.000000 2.914010 5.913952 0.000000 8.558871 11.618166 6.066720 0.000000 7.072826 11.001890 5.109635 2.248669 0.000000 4.886471 8.184681 2.379325 3.722724 2.847859 0.000000 4.349130 6.788332 1.444259 4.867631 4.346222 1.516786 0.000000 6.398754 9.264695 3.743681 2.366408 2.424799 1.525853 2.501236 0.000000 2.739345 4.559514 1.356902 7.260488 6.449433 3.663401 2.412019 4.898987 0.000000 7.265358 10.642720 4.907744 1.351392 1.216238 2.528543 3.856772 1.502534 6.172109 0.000000 1.757868 4.013469 2.360465 8.427073 7.354683 4.727141 3.689030 6.099128 1.406215 7.252858 0.000000 4.028036 4.029274 2.440235 7.603575 7.184075 4.337058 2.850723 5.266044 1.398782 6.688926 2.404672 0.000000 2.713136 2.726325 3.647630 9.683160 8.713881 6.026273 4.851709 7.328862 2.440504 8.553855 1.387660 2.793961 0.000000 4.533590 2.733717 3.697615 8.973093 8.571772 5.723960 4.243803 6.648121 2.429156 8.080086 2.775772 1.393366 2.421140 0.000000 4.004504 1.765519 4.148810 9.908528 9.238141 6.427261 5.054870 7.546373 2.793999 8.900441 2.389599 2.401399 1.390997 1.387383 0.000000 4.717324 8.401467 2.603371 4.030313 2.801276 1.092972 2.142177 2.159966 3.897729 2.777735 4.789623 4.726337 6.119823 6.070907 6.648504 0.000000 4.714301 8.401737 2.601789 4.027170 2.810872 1.093008 2.142233 2.159827 3.897104 2.779984 4.788205 4.727008 6.118926 6.071673 6.648554 1.764248 0.000000 4.865340 6.732601 2.081108 5.030444 4.787664 2.167138 1.094664 2.766800 2.700387 4.169331 4.017543 2.799424 5.040425 4.127079 5.065340 2.495713 3.061906 0.000000 4.864914 6.733900 2.080972 5.026505 4.793288 2.167348 1.094671 2.765362 2.701052 4.170039 4.017872 2.800932 5.041088 4.128625 5.066512 3.062041 2.497260 1.781632 0.000000 6.814086 9.282563 4.076898 2.577735 3.108905 2.178863 2.760028 1.095123 5.098512 2.105468 6.359358 5.286795 7.514114 6.625809 7.610494 3.078613 2.527441 3.122202 2.572329 0.000000 6.815726 9.280067 4.076736 2.584320 3.102854 2.178740 2.758183 1.095262 5.097300 2.104648 6.359120 5.283771 7.513245 6.622604 7.608328 2.528778 3.078488 2.571897 3.117123 1.749267 0.000000 4.894498 4.869428 2.720848 6.952685 6.831564 4.049170 2.541552 4.695321 2.156193 6.178330 3.393008 1.080851 3.874661 2.135714 3.374233 4.568327 4.569750 2.305216 2.307179 4.611502 4.607230 0.000000 2.842727 2.873709 4.506297 10.573002 9.457363 6.872129 5.801798 8.240212 3.417380 9.395882 2.146351 3.875666 1.081724 3.404440 2.159083 6.886890 6.885591 6.030780 6.031261 8.463900 8.463576 4.956384 0.000000 5.615732 2.879150 4.582413 9.400599 9.229679 6.402079 4.887746 7.147256 3.406122 8.624791 3.857917 2.148359 3.402171 1.082145 2.151119 6.814887 6.816230 4.641638 4.643445 7.029034 7.024913 2.453586 4.300421 0.000000 9.144471 12.473243 6.805065 0.972285 2.318678 4.428148 5.691493 3.212403 8.049690 1.904699 9.154954 8.478247 10.447359 9.858421 10.746276 4.613112 4.611770 5.896625 5.894433 3.471865 3.475788 7.869990 11.299026 10.322396 0.000000 C10H10Cl2O3 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 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3629,2.6827,.0033;5.3184,-1.0331,-.0019;-.4241,.3809,.0014;-6.2994,-1.1309,.0101;-5.4995,.9705,-.0156;-2.7871,.103,.0001;-1.4579,-.6276,.0007;-3.9452,-.8905,.002;.8745,-.0127,.0006;-5.2939,-.2281,-.0022;1.8551,.9951,.0013;1.3012,-1.3449,-.0008;3.21,.6954,.0006;2.658,-1.662,-.0016;3.597,-.6407,-.0009;-2.8455,.7444,-.8829;-2.845,.7469,.8813;-1.3517,-1.2548,-.8902;-1.3523,-1.2551,.8915;-3.9081,-1.546,.8785;-3.9064,-1.551,-.8708;.5784,-2.1485,-.0013;3.9435,1.4904,.0012;2.9696,-2.6983,-.0027;-7.1493,-.6586,.006; 1.1297300 0.1494473 0.1323132 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= 406 RedAO= T EigKep= 1.28D-06 NBF= 406 NBsUse= 405 1.00D-06 EigRej= 6.40D-07 NBFU= 405 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1533.43405177138 -1533.43405177 1 1.528755267684e+03 -5.834646612466e+03 1.664647308002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605662990 LenY= 6605485308 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. PT450S Tue Sep 6 12:15:01 2022 -101.56330 -101.56069 -19.17619 -19.16735 -19.12913 -10.32042 -10.25803 -10.24737 -10.24291 -10.22606 -10.20027 -10.19404 -10.19045 -10.18568 -10.17303 -9.47782 -9.47521 -7.24244 -7.23972 -7.23274 -7.23221 -7.23007 -7.22981 -1.11869 -1.08203 -1.03178 -0.91106 -0.87854 -0.83438 -0.81173 -0.76111 -0.75452 -0.71453 -0.65648 -0.62315 -0.60107 -0.58560 -0.55028 -0.51587 -0.50745 -0.50366 -0.49710 -0.48519 -0.47501 -0.46411 -0.44535 -0.43274 -0.42401 -0.40666 -0.40654 -0.40153 -0.37836 -0.37578 -0.37523 -0.35664 -0.34500 -0.34190 -0.33571 -0.32797 -0.32145 -0.31606 -0.30012 -0.26808 -0.23512 -0.03481 -0.01956 -0.01128 -0.00943 0.00393 0.00917 0.01313 0.02508 0.03242 0.03958 0.03967 0.04564 0.05294 0.05621 0.06302 0.07028 0.07175 0.07455 0.07496 0.08255 0.09136 0.09400 0.10014 0.10109 0.10498 0.11183 0.11614 0.12196 0.12664 0.13089 0.13187 0.13848 0.14282 0.14305 0.14886 0.16099 0.16911 0.17392 0.17485 0.18065 0.18080 0.18349 0.18660 0.19102 0.19394 0.19710 0.20478 0.21014 0.21117 0.21850 0.22506 0.22798 0.23009 0.23417 0.23682 0.23838 0.24403 0.24837 0.25297 0.25340 0.26333 0.26977 0.27215 0.27795 0.27836 0.28260 0.29109 0.29207 0.29912 0.30039 0.30388 0.31185 0.32156 0.32745 0.33142 0.34255 0.34489 0.35127 0.35910 0.37198 0.38334 0.38603 0.40652 0.41517 0.42569 0.42939 0.43246 0.45248 0.45687 0.46256 0.46585 0.47817 0.48021 0.48607 0.50338 0.50961 0.51436 0.53715 0.54466 0.55655 0.55840 0.57650 0.58042 0.59144 0.59335 0.60052 0.61153 0.61784 0.62307 0.63480 0.63686 0.64811 0.65407 0.65584 0.66121 0.67394 0.67799 0.67834 0.69186 0.69806 0.71564 0.71949 0.72262 0.75341 0.76330 0.76650 0.81029 0.81691 0.83458 0.83947 0.84479 0.84872 0.85223 0.85801 0.86366 0.86445 0.86834 0.87560 0.88026 0.90135 0.90886 0.93484 0.94674 0.96021 0.96515 0.97835 0.99399 0.99675 1.02020 1.02938 1.03180 1.04529 1.04543 1.05157 1.07763 1.09476 1.10725 1.11598 1.13619 1.13694 1.15761 1.18803 1.19543 1.19933 1.20157 1.22580 1.23492 1.23544 1.24857 1.25757 1.27953 1.28362 1.29140 1.31834 1.32034 1.35501 1.40280 1.44169 1.45556 1.48482 1.49440 1.49805 1.52242 1.52920 1.55045 1.55222 1.56132 1.57021 1.58002 1.59860 1.60518 1.61394 1.61683 1.62003 1.65356 1.68506 1.69311 1.69912 1.70084 1.70471 1.72953 1.74766 1.76458 1.77935 1.80191 1.82271 1.84564 1.85115 1.87288 1.89842 1.90555 1.92355 1.94584 1.94807 1.95201 2.00114 2.01135 2.02693 2.05849 2.07177 2.08284 2.08865 2.08879 2.13719 2.14837 2.14848 2.21007 2.22504 2.25941 2.26786 2.27082 2.28331 2.28711 2.31186 2.31248 2.34262 2.36239 2.40265 2.42064 2.43333 2.46306 2.52016 2.52648 2.52934 2.53512 2.55409 2.56285 2.58593 2.59169 2.59539 2.59795 2.61908 2.62395 2.67231 2.68605 2.70838 2.72434 2.72621 2.72796 2.76210 2.76299 2.77642 2.78532 2.82924 2.84129 2.85160 2.86177 2.88096 2.89686 2.90356 2.94263 2.97787 3.04812 3.05129 3.06208 3.06911 3.08002 3.08146 3.13993 3.16210 3.16640 3.19663 3.22873 3.23110 3.25565 3.32860 3.34297 3.36701 3.42554 3.45176 3.53539 3.57756 3.62552 3.65549 3.78744 3.79344 3.81254 3.83345 3.83737 3.84008 4.05013 4.05541 4.07448 4.08488 4.14476 4.20250 4.23909 4.36377 4.82920 4.94735 5.03043 5.03347 5.17536 5.36990 5.38497 5.59240 5.79507 5.83098 9.76452 9.79865 23.50116 23.77762 23.86739 23.87435 23.89668 23.91485 23.92500 24.01114 24.06856 24.15070 25.82140 25.83451 26.10291 26.21907 26.57486 26.61705 49.85453 49.96829 49.98745 215.75373 215.79428 1-A. Mulliken charges: 1 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 0.214475 0.349314 -0.122088 -0.269809 -0.426050 -0.123000 -0.344328 -0.519682 -1.439026 0.308674 1.286069 -0.929960 -0.378052 -0.354947 0.665408 0.175139 0.175183 0.194468 0.194496 0.211849 0.212225 0.195881 0.201936 0.188084 0.333739 0.00000 -3.0635 -6.0118 0.0221 6.7474 -104.0865 -104.0708 -102.5465 15.2857 -0.1316 0.0813 -0.5186 -0.5029 1.0214 15.2857 -0.1316 0.0813 -198.2758 -16.4772 0.0106 21.3878 -44.6799 0.7760 -24.7726 0.8329 -0.0075 -0.4433 -7141.9427 -1133.2494 -132.2587 461.7661 -4.3083 -19.5389 0.1753 -0.0125 -0.0342 -1702.5755 -1374.2005 -222.5676 2.5843 -0.0995 12.6800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-06T00:00:00.000 0 Wavefunction 24-DB CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1533.4340518 RMSD=5.871e-09 Dipole=1.0528669,-2.3520244,0.6375449 Quadrupole=-1.4853606,0.0337139,1.4516467,-10.9705611,1.384299,-2.2740159 PG=C01 [X(C10H10Cl2O3)] 0 -1.1002394795 2.6218837173 -0.7104468146 0 -5.1652221469 -0.9670178151 -0.9303043883 0 0.5222208428 0.323931212 0.0501375214 0 6.1840029625 -1.2698044056 1.5365156674 0 5.509669356 0.8182585115 1.0448067924 0 2.816056585 0.008833322 0.5980612504 0 1.4782309897 -0.6873825175 0.4363671386 0 3.8949190567 -0.9902481192 1.0056394484 0 -0.7678509468 -0.0407857076 -0.1593379656 0 5.2472908838 -0.3608911717 1.1862202036 0 -1.6719159475 0.9689329075 -0.534270776 0 -1.2563865107 -1.3449358879 -0.0285099207 0 -3.0120141506 0.6976886644 -0.771258929 0 -2.5992892873 -1.6332354867 -0.2629570405 0 -3.4620165952 -0.6110398575 -0.6312622446 0 2.7257543531 0.7919960718 1.3550874647 0 3.0884958605 0.4898774773 -0.34482839 0 1.157577807 -1.1493914727 1.3755256813 0 1.5248553558 -1.4572533463 -0.3404403122 0 4.0039315312 -1.7865208732 0.2617573983 0 3.6419847013 -1.4893783829 1.9471759923 0 -0.5932991716 -2.1490195369 0.2578525945 0 -3.6860752635 1.4934461568 -1.058552737 0 -2.9595269567 -2.6481243662 -0.1568095761 0 7.0388747847 -0.8189433346 1.6426109086 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H10Cl2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1002,2.6219,-.7104;-5.1652,-.967,-.9303;.5222,.3239,.0501;6.184,-1.2698,1.5365;5.5097,.8183,1.0448;2.8161,.0088,.5981;1.4782,-.6874,.4364;3.8949,-.9902,1.0056;-.7679,-.0408,-.1593;5.2473,-.3609,1.1862;-1.6719,.9689,-.5343;-1.2564,-1.3449,-.0285;-3.012,.6977,-.7713;-2.5993,-1.6332,-.263;-3.462,-.611,-.6313;2.7258,.792,1.3551;3.0885,.4899,-.3448;1.1576,-1.1494,1.3755;1.5249,-1.4573,-.3404;4.0039,-1.7865,.2618;3.642,-1.4894,1.9472;-.5933,-2.149,.2579;-3.6861,1.4934,-1.0586;-2.9595,-2.6481,-.1568;7.0389,-.8189,1.6426; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 24-DB CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 421 A 406 A 406 654 421 64 64 1107.8228615854 25 25 25 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 -0.0230485677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.427028 0.000000 2.914010 5.913952 0.000000 8.558871 11.618166 6.066720 0.000000 7.072826 11.001890 5.109635 2.248669 0.000000 4.886471 8.184681 2.379325 3.722724 2.847859 0.000000 4.349130 6.788332 1.444259 4.867631 4.346222 1.516786 0.000000 6.398754 9.264695 3.743681 2.366408 2.424799 1.525853 2.501236 0.000000 2.739345 4.559514 1.356902 7.260488 6.449433 3.663401 2.412019 4.898987 0.000000 7.265358 10.642720 4.907744 1.351392 1.216238 2.528543 3.856772 1.502534 6.172109 0.000000 1.757868 4.013469 2.360465 8.427073 7.354683 4.727141 3.689030 6.099128 1.406215 7.252858 0.000000 4.028036 4.029274 2.440235 7.603575 7.184075 4.337058 2.850723 5.266044 1.398782 6.688926 2.404672 0.000000 2.713136 2.726325 3.647630 9.683160 8.713881 6.026273 4.851709 7.328862 2.440504 8.553855 1.387660 2.793961 0.000000 4.533590 2.733717 3.697615 8.973093 8.571772 5.723960 4.243803 6.648121 2.429156 8.080086 2.775772 1.393366 2.421140 0.000000 4.004504 1.765519 4.148810 9.908528 9.238141 6.427261 5.054870 7.546373 2.793999 8.900441 2.389599 2.401399 1.390997 1.387383 0.000000 4.717324 8.401467 2.603371 4.030313 2.801276 1.092972 2.142177 2.159966 3.897729 2.777735 4.789623 4.726337 6.119823 6.070907 6.648504 0.000000 4.714301 8.401737 2.601789 4.027170 2.810872 1.093008 2.142233 2.159827 3.897104 2.779984 4.788205 4.727008 6.118926 6.071673 6.648554 1.764248 0.000000 4.865340 6.732601 2.081108 5.030444 4.787664 2.167138 1.094664 2.766800 2.700387 4.169331 4.017543 2.799424 5.040425 4.127079 5.065340 2.495713 3.061906 0.000000 4.864914 6.733900 2.080972 5.026505 4.793288 2.167348 1.094671 2.765362 2.701052 4.170039 4.017872 2.800932 5.041088 4.128625 5.066512 3.062041 2.497260 1.781632 0.000000 6.814086 9.282563 4.076898 2.577735 3.108905 2.178863 2.760028 1.095123 5.098512 2.105468 6.359358 5.286795 7.514114 6.625809 7.610494 3.078613 2.527441 3.122202 2.572329 0.000000 6.815726 9.280067 4.076736 2.584320 3.102854 2.178740 2.758183 1.095262 5.097300 2.104648 6.359120 5.283771 7.513245 6.622604 7.608328 2.528778 3.078488 2.571897 3.117123 1.749267 0.000000 4.894498 4.869428 2.720848 6.952685 6.831564 4.049170 2.541552 4.695321 2.156193 6.178330 3.393008 1.080851 3.874661 2.135714 3.374233 4.568327 4.569750 2.305216 2.307179 4.611502 4.607230 0.000000 2.842727 2.873709 4.506297 10.573002 9.457363 6.872129 5.801798 8.240212 3.417380 9.395882 2.146351 3.875666 1.081724 3.404440 2.159083 6.886890 6.885591 6.030780 6.031261 8.463900 8.463576 4.956384 0.000000 5.615732 2.879150 4.582413 9.400599 9.229679 6.402079 4.887746 7.147256 3.406122 8.624791 3.857917 2.148359 3.402171 1.082145 2.151119 6.814887 6.816230 4.641638 4.643445 7.029034 7.024913 2.453586 4.300421 0.000000 9.144471 12.473243 6.805065 0.972285 2.318678 4.428148 5.691493 3.212403 8.049690 1.904699 9.154954 8.478247 10.447359 9.858421 10.746276 4.613112 4.611770 5.896625 5.894433 3.471865 3.475788 7.869990 11.299026 10.322396 0.000000 C10H10Cl2O3 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 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3629,2.6827,.0033;5.3184,-1.0331,-.0019;-.4241,.3809,.0014;-6.2994,-1.1309,.0101;-5.4995,.9705,-.0156;-2.7871,.103,.0001;-1.4579,-.6276,.0007;-3.9452,-.8905,.002;.8745,-.0127,.0006;-5.2939,-.2281,-.0022;1.8551,.9951,.0013;1.3012,-1.3449,-.0008;3.21,.6954,.0006;2.658,-1.662,-.0016;3.597,-.6407,-.0009;-2.8455,.7444,-.8829;-2.845,.7469,.8813;-1.3517,-1.2548,-.8902;-1.3523,-1.2551,.8915;-3.9081,-1.546,.8785;-3.9064,-1.551,-.8708;.5784,-2.1485,-.0013;3.9435,1.4904,.0012;2.9696,-2.6983,-.0027;-7.1493,-.6586,.006; 1.1297300 0.1494473 0.1323132 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= 406 RedAO= T EigKep= 1.28D-06 NBF= 406 NBsUse= 405 1.00D-06 EigRej= 6.40D-07 NBFU= 405 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1533.43405177138 -1533.43405177 1 1.528755267684e+03 -5.834646612466e+03 1.664647308002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605662990 LenY= 6605485308 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 4.7167 262.86 0.0600 0.000 63 66 0.24550 64 65 0.65576 -1533.26071599 2 Singlet-A 5.1800 239.35 0.0000 0.000 64 68 0.69635 3 Singlet-A 5.4233 228.61 0.1981 0.000 63 65 -0.28666 64 66 0.63628 4 Singlet-A 5.6670 218.78 0.0012 0.000 64 67 0.70454 5 Singlet-A 5.7268 216.50 0.0004 0.000 64 69 0.61053 64 70 0.30579 64 71 0.12492 6 Singlet-A 5.9341 208.93 0.0015 0.000 63 68 0.34582 64 69 -0.10269 64 71 0.56916 64 73 -0.13348 7 Singlet-A 5.9822 207.25 0.0003 0.000 62 67 0.69965 8 Singlet-A 6.0396 205.29 0.0002 0.000 63 68 0.59555 64 71 -0.35430 9 Singlet-A 6.1396 201.94 0.7086 0.000 63 65 0.62715 64 66 0.28054 10 Singlet-A 6.1636 201.16 0.0009 0.000 64 69 -0.30600 64 70 0.59341 64 72 0.19424 PT15572.300S Tue Sep 6 12:31:26 2022 -101.56330 -101.56069 -19.17619 -19.16735 -19.12913 -10.32042 -10.25803 -10.24737 -10.24291 -10.22606 -10.20027 -10.19404 -10.19045 -10.18568 -10.17303 -9.47782 -9.47521 -7.24244 -7.23972 -7.23274 -7.23221 -7.23007 -7.22981 -1.11869 -1.08203 -1.03178 -0.91106 -0.87854 -0.83438 -0.81173 -0.76111 -0.75452 -0.71453 -0.65648 -0.62315 -0.60107 -0.58560 -0.55028 -0.51587 -0.50745 -0.50366 -0.49710 -0.48519 -0.47501 -0.46411 -0.44535 -0.43274 -0.42401 -0.40666 -0.40654 -0.40153 -0.37836 -0.37578 -0.37523 -0.35664 -0.34500 -0.34190 -0.33571 -0.32797 -0.32145 -0.31606 -0.30012 -0.26808 -0.23512 -0.03481 -0.01956 -0.01128 -0.00943 0.00393 0.00917 0.01313 0.02508 0.03242 0.03958 0.03967 0.04564 0.05294 0.05621 0.06302 0.07028 0.07175 0.07455 0.07496 0.08255 0.09136 0.09400 0.10014 0.10109 0.10498 0.11183 0.11614 0.12196 0.12664 0.13089 0.13187 0.13848 0.14282 0.14305 0.14886 0.16099 0.16911 0.17392 0.17485 0.18065 0.18080 0.18349 0.18660 0.19102 0.19394 0.19710 0.20478 0.21014 0.21117 0.21850 0.22506 0.22798 0.23009 0.23417 0.23682 0.23838 0.24403 0.24837 0.25297 0.25340 0.26333 0.26977 0.27215 0.27795 0.27836 0.28260 0.29109 0.29207 0.29912 0.30039 0.30388 0.31185 0.32156 0.32745 0.33142 0.34255 0.34489 0.35127 0.35910 0.37198 0.38334 0.38603 0.40652 0.41517 0.42569 0.42939 0.43246 0.45248 0.45687 0.46256 0.46585 0.47817 0.48021 0.48607 0.50338 0.50961 0.51436 0.53715 0.54466 0.55655 0.55840 0.57650 0.58042 0.59144 0.59335 0.60052 0.61153 0.61784 0.62307 0.63480 0.63686 0.64811 0.65407 0.65584 0.66121 0.67394 0.67799 0.67834 0.69186 0.69806 0.71564 0.71949 0.72262 0.75341 0.76330 0.76650 0.81029 0.81691 0.83458 0.83947 0.84479 0.84872 0.85223 0.85801 0.86366 0.86445 0.86834 0.87560 0.88026 0.90135 0.90886 0.93484 0.94674 0.96021 0.96515 0.97835 0.99399 0.99675 1.02020 1.02938 1.03180 1.04529 1.04543 1.05157 1.07763 1.09476 1.10725 1.11598 1.13619 1.13694 1.15761 1.18803 1.19543 1.19933 1.20157 1.22580 1.23492 1.23544 1.24857 1.25757 1.27953 1.28362 1.29140 1.31834 1.32034 1.35501 1.40280 1.44169 1.45556 1.48482 1.49440 1.49805 1.52242 1.52920 1.55045 1.55222 1.56132 1.57021 1.58002 1.59860 1.60518 1.61394 1.61683 1.62003 1.65356 1.68506 1.69311 1.69912 1.70084 1.70471 1.72953 1.74766 1.76458 1.77935 1.80191 1.82271 1.84564 1.85115 1.87288 1.89842 1.90555 1.92355 1.94584 1.94807 1.95201 2.00114 2.01135 2.02693 2.05849 2.07177 2.08284 2.08865 2.08879 2.13719 2.14837 2.14848 2.21007 2.22504 2.25941 2.26786 2.27082 2.28331 2.28711 2.31186 2.31248 2.34262 2.36239 2.40265 2.42064 2.43333 2.46306 2.52016 2.52648 2.52934 2.53512 2.55409 2.56285 2.58593 2.59169 2.59539 2.59795 2.61908 2.62395 2.67231 2.68605 2.70838 2.72434 2.72621 2.72796 2.76210 2.76299 2.77642 2.78532 2.82924 2.84129 2.85160 2.86177 2.88096 2.89686 2.90356 2.94263 2.97787 3.04812 3.05129 3.06208 3.06911 3.08002 3.08146 3.13993 3.16210 3.16640 3.19663 3.22873 3.23110 3.25565 3.32860 3.34297 3.36701 3.42554 3.45176 3.53539 3.57756 3.62552 3.65549 3.78744 3.79344 3.81254 3.83345 3.83737 3.84008 4.05013 4.05541 4.07448 4.08488 4.14476 4.20250 4.23909 4.36377 4.82920 4.94735 5.03043 5.03347 5.17536 5.36990 5.38497 5.59240 5.79507 5.83098 9.76452 9.79865 23.50116 23.77762 23.86739 23.87435 23.89668 23.91485 23.92500 24.01114 24.06856 24.15070 25.82140 25.83451 26.10291 26.21907 26.57486 26.61705 49.85453 49.96829 49.98745 215.75373 215.79428 1-A. Mulliken charges: 1 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 0.214475 0.349314 -0.122088 -0.269809 -0.426050 -0.123000 -0.344328 -0.519682 -1.439026 0.308674 1.286069 -0.929960 -0.378052 -0.354947 0.665408 0.175139 0.175183 0.194468 0.194496 0.211849 0.212225 0.195881 0.201936 0.188084 0.333739 0.00000 -3.0635 -6.0118 0.0221 6.7474 -104.0865 -104.0708 -102.5465 15.2857 -0.1316 0.0813 -0.5186 -0.5029 1.0214 15.2857 -0.1316 0.0813 -198.2758 -16.4772 0.0106 21.3878 -44.6799 0.7760 -24.7726 0.8329 -0.0075 -0.4433 -7141.9427 -1133.2494 -132.2587 461.7661 -4.3083 -19.5389 0.1753 -0.0125 -0.0342 -1702.5755 -1374.2005 -222.5676 2.5843 -0.0995 12.6800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-06T00:00:00.000 0 Electronicspectrum 24-DB CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1533.4340518 RMSD=4.249e-09 PG=C01 [X(C10H10Cl2O3)] 0 -1.1002394795 2.6218837173 -0.7104468146 0 -5.1652221469 -0.9670178151 -0.9303043883 0 0.5222208428 0.323931212 0.0501375214 0 6.1840029625 -1.2698044056 1.5365156674 0 5.509669356 0.8182585115 1.0448067924 0 2.816056585 0.008833322 0.5980612504 0 1.4782309897 -0.6873825175 0.4363671386 0 3.8949190567 -0.9902481192 1.0056394484 0 -0.7678509468 -0.0407857076 -0.1593379656 0 5.2472908838 -0.3608911717 1.1862202036 0 -1.6719159475 0.9689329075 -0.534270776 0 -1.2563865107 -1.3449358879 -0.0285099207 0 -3.0120141506 0.6976886644 -0.771258929 0 -2.5992892873 -1.6332354867 -0.2629570405 0 -3.4620165952 -0.6110398575 -0.6312622446 0 2.7257543531 0.7919960718 1.3550874647 0 3.0884958605 0.4898774773 -0.34482839 0 1.157577807 -1.1493914727 1.3755256813 0 1.5248553558 -1.4572533463 -0.3404403122 0 4.0039315312 -1.7865208732 0.2617573983 0 3.6419847013 -1.4893783829 1.9471759923 0 -0.5932991716 -2.1490195369 0.2578525945 0 -3.6860752635 1.4934461568 -1.058552737 0 -2.9595269567 -2.6481243662 -0.1568095761 0 7.0388747847 -0.8189433346 1.6426109086 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H10Cl2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1002,2.6219,-.7104;-5.1652,-.967,-.9303;.5222,.3239,.0501;6.184,-1.2698,1.5365;5.5097,.8183,1.0448;2.8161,.0088,.5981;1.4782,-.6874,.4364;3.8949,-.9902,1.0056;-.7679,-.0408,-.1593;5.2473,-.3609,1.1862;-1.6719,.9689,-.5343;-1.2564,-1.3449,-.0285;-3.012,.6977,-.7713;-2.5993,-1.6332,-.263;-3.462,-.611,-.6313;2.7258,.792,1.3551;3.0885,.4899,-.3448;1.1576,-1.1494,1.3755;1.5249,-1.4573,-.3404;4.0039,-1.7865,.2618;3.642,-1.4894,1.9472;-.5933,-2.149,.2579;-3.6861,1.4934,-1.0586;-2.9595,-2.6481,-.1568;7.0389,-.8189,1.6426; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/24 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 24-DB CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 781 A 691 A 691 1014 781 64 64 1107.8228615854 25 25 25 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 -0.0230485677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.427028 0.000000 2.914010 5.913952 0.000000 8.558871 11.618166 6.066720 0.000000 7.072826 11.001890 5.109635 2.248669 0.000000 4.886471 8.184681 2.379325 3.722724 2.847859 0.000000 4.349130 6.788332 1.444259 4.867631 4.346222 1.516786 0.000000 6.398754 9.264695 3.743681 2.366408 2.424799 1.525853 2.501236 0.000000 2.739345 4.559514 1.356902 7.260488 6.449433 3.663401 2.412019 4.898987 0.000000 7.265358 10.642720 4.907744 1.351392 1.216238 2.528543 3.856772 1.502534 6.172109 0.000000 1.757868 4.013469 2.360465 8.427073 7.354683 4.727141 3.689030 6.099128 1.406215 7.252858 0.000000 4.028036 4.029274 2.440235 7.603575 7.184075 4.337058 2.850723 5.266044 1.398782 6.688926 2.404672 0.000000 2.713136 2.726325 3.647630 9.683160 8.713881 6.026273 4.851709 7.328862 2.440504 8.553855 1.387660 2.793961 0.000000 4.533590 2.733717 3.697615 8.973093 8.571772 5.723960 4.243803 6.648121 2.429156 8.080086 2.775772 1.393366 2.421140 0.000000 4.004504 1.765519 4.148810 9.908528 9.238141 6.427261 5.054870 7.546373 2.793999 8.900441 2.389599 2.401399 1.390997 1.387383 0.000000 4.717324 8.401467 2.603371 4.030313 2.801276 1.092972 2.142177 2.159966 3.897729 2.777735 4.789623 4.726337 6.119823 6.070907 6.648504 0.000000 4.714301 8.401737 2.601789 4.027170 2.810872 1.093008 2.142233 2.159827 3.897104 2.779984 4.788205 4.727008 6.118926 6.071673 6.648554 1.764248 0.000000 4.865340 6.732601 2.081108 5.030444 4.787664 2.167138 1.094664 2.766800 2.700387 4.169331 4.017543 2.799424 5.040425 4.127079 5.065340 2.495713 3.061906 0.000000 4.864914 6.733900 2.080972 5.026505 4.793288 2.167348 1.094671 2.765362 2.701052 4.170039 4.017872 2.800932 5.041088 4.128625 5.066512 3.062041 2.497260 1.781632 0.000000 6.814086 9.282563 4.076898 2.577735 3.108905 2.178863 2.760028 1.095123 5.098512 2.105468 6.359358 5.286795 7.514114 6.625809 7.610494 3.078613 2.527441 3.122202 2.572329 0.000000 6.815726 9.280067 4.076736 2.584320 3.102854 2.178740 2.758183 1.095262 5.097300 2.104648 6.359120 5.283771 7.513245 6.622604 7.608328 2.528778 3.078488 2.571897 3.117123 1.749267 0.000000 4.894498 4.869428 2.720848 6.952685 6.831564 4.049170 2.541552 4.695321 2.156193 6.178330 3.393008 1.080851 3.874661 2.135714 3.374233 4.568327 4.569750 2.305216 2.307179 4.611502 4.607230 0.000000 2.842727 2.873709 4.506297 10.573002 9.457363 6.872129 5.801798 8.240212 3.417380 9.395882 2.146351 3.875666 1.081724 3.404440 2.159083 6.886890 6.885591 6.030780 6.031261 8.463900 8.463576 4.956384 0.000000 5.615732 2.879150 4.582413 9.400599 9.229679 6.402079 4.887746 7.147256 3.406122 8.624791 3.857917 2.148359 3.402171 1.082145 2.151119 6.814887 6.816230 4.641638 4.643445 7.029034 7.024913 2.453586 4.300421 0.000000 9.144471 12.473243 6.805065 0.972285 2.318678 4.428148 5.691493 3.212403 8.049690 1.904699 9.154954 8.478247 10.447359 9.858421 10.746276 4.613112 4.611770 5.896625 5.894433 3.471865 3.475788 7.869990 11.299026 10.322396 0.000000 C10H10Cl2O3 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 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;3;4;5;16;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3629,2.6827,.0033;5.3184,-1.0331,-.0019;-.4241,.3809,.0014;-6.2994,-1.1309,.0101;-5.4995,.9705,-.0156;-2.7871,.103,.0001;-1.4579,-.6276,.0007;-3.9452,-.8905,.002;.8745,-.0127,.0006;-5.2939,-.2281,-.0022;1.8551,.9951,.0013;1.3012,-1.3449,-.0008;3.21,.6954,.0006;2.658,-1.662,-.0016;3.597,-.6407,-.0009;-2.8455,.7444,-.8829;-2.845,.7469,.8813;-1.3517,-1.2548,-.8902;-1.3523,-1.2551,.8915;-3.9081,-1.546,.8785;-3.9064,-1.551,-.8708;.5784,-2.1485,-.0013;3.9435,1.4904,.0012;2.9696,-2.6983,-.0027;-7.1493,-.6586,.006; 1.1297300 0.1494473 0.1323132 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= 691 RedAO= T EigKep= 1.05D-06 NBF= 691 NBsUse= 688 1.00D-06 EigRej= 9.80D-07 NBFU= 688 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= 753 753 753 753 753 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1533.43695280524 -1533.46108103675 -0.024128231504 -1533.48531879810 -0.024237761355 -1533.48564017704 -0.000321378939 -1533.48567592915 -0.000035752107 -1533.48567832700 -0.000002397854 -1533.48567861854 -0.000000291540 -1533.48567863498 -0.000000016439 -1533.48567863794 -0.000000002964 -1533.48567863800 -0.000000000058 -1533.48567863812 -0.000000000114 -1533.48567863819 -0.000000000075 -1533.48567864 12 1.528530805936e+03 -5.834744731210e+03 1.664918261627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604789290 LenY= 6604178548 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. PT13056.200S Tue Sep 6 12:45:07 2022 -101.56125 -101.55851 -19.17545 -19.16685 -19.12740 -10.31716 -10.25558 -10.24503 -10.24055 -10.22413 -10.19809 -10.19213 -10.18852 -10.18424 -10.17170 -9.47585 -9.47312 -7.23975 -7.23691 -7.23116 -7.23065 -7.22836 -7.22810 -1.11479 -1.07872 -1.02818 -0.90774 -0.87517 -0.83176 -0.81024 -0.75873 -0.75230 -0.71255 -0.65427 -0.62076 -0.59903 -0.58407 -0.54812 -0.51400 -0.50540 -0.50284 -0.49499 -0.48328 -0.47404 -0.46216 -0.44312 -0.43201 -0.42260 -0.40591 -0.40467 -0.39968 -0.37722 -0.37462 -0.37418 -0.35620 -0.34387 -0.34117 -0.33514 -0.32698 -0.32044 -0.31550 -0.29906 -0.26728 -0.23424 -0.03565 -0.02034 -0.01110 -0.00980 0.00262 0.00802 0.01243 0.02372 0.02979 0.03820 0.03846 0.04398 0.05013 0.05546 0.06107 0.06838 0.06977 0.07317 0.07413 0.08126 0.08845 0.09287 0.09808 0.10009 0.10253 0.11016 0.11205 0.11861 0.12534 0.12841 0.12968 0.13929 0.13944 0.14104 0.14646 0.15756 0.16663 0.16999 0.17132 0.17557 0.17611 0.17894 0.18190 0.18517 0.18596 0.19127 0.19735 0.20357 0.20450 0.21205 0.21606 0.21788 0.22157 0.22319 0.22749 0.23225 0.23446 0.24142 0.24282 0.24453 0.24774 0.25339 0.26049 0.26412 0.26918 0.27348 0.27640 0.28065 0.28272 0.28559 0.29015 0.29550 0.29574 0.30242 0.30798 0.31122 0.31678 0.32275 0.32304 0.32996 0.34534 0.34781 0.35193 0.35662 0.36214 0.36386 0.36746 0.37440 0.38011 0.39386 0.39538 0.39929 0.40353 0.41019 0.41323 0.41592 0.41770 0.42297 0.43208 0.43213 0.44333 0.44544 0.45272 0.46318 0.46586 0.47238 0.48732 0.49079 0.50302 0.50413 0.50473 0.50789 0.52053 0.52784 0.53391 0.53399 0.54091 0.54779 0.55651 0.56160 0.56540 0.56620 0.56997 0.57765 0.58370 0.58721 0.59037 0.60064 0.60121 0.60651 0.61165 0.61392 0.62050 0.62526 0.63564 0.64030 0.64532 0.64736 0.65231 0.66443 0.67159 0.68100 0.68372 0.68676 0.70150 0.70988 0.71449 0.71718 0.72425 0.73696 0.74344 0.74995 0.75616 0.76654 0.77074 0.77533 0.79544 0.80302 0.80990 0.81249 0.82147 0.83711 0.85678 0.85949 0.87152 0.87235 0.88775 0.89046 0.89997 0.90983 0.92492 0.93187 0.93376 0.94813 0.95938 0.97375 0.98811 0.99766 0.99981 1.00132 1.00966 1.01128 1.04368 1.04613 1.06685 1.07224 1.07613 1.08212 1.08340 1.09295 1.09400 1.09546 1.10356 1.11317 1.12309 1.12730 1.12779 1.13686 1.13881 1.14985 1.15604 1.15982 1.16828 1.17368 1.17803 1.18197 1.18974 1.19161 1.19499 1.20130 1.20540 1.21609 1.21661 1.23477 1.23694 1.23932 1.24273 1.24885 1.24938 1.26987 1.27563 1.29149 1.29401 1.29461 1.30153 1.30892 1.31096 1.32473 1.32941 1.33071 1.33683 1.34740 1.34757 1.35260 1.36440 1.37003 1.37817 1.39005 1.39505 1.39555 1.40601 1.41959 1.43044 1.44274 1.44802 1.45935 1.46646 1.47392 1.48337 1.49195 1.50202 1.51496 1.51648 1.52155 1.53633 1.53792 1.53951 1.56342 1.57230 1.59710 1.60455 1.62128 1.62209 1.63993 1.64093 1.64815 1.65066 1.66571 1.67494 1.68203 1.70164 1.70689 1.72156 1.75670 1.77607 1.80384 1.81859 1.82512 1.84648 1.84858 1.84983 1.88165 1.88411 1.90140 1.91907 1.92477 1.94583 1.96022 1.98125 1.98645 1.98781 1.99862 2.00100 2.03253 2.03957 2.04789 2.05197 2.07767 2.09039 2.10281 2.10348 2.11490 2.11654 2.12388 2.14157 2.15424 2.15776 2.18771 2.19111 2.20407 2.20463 2.23582 2.24185 2.25331 2.26355 2.26456 2.28483 2.29501 2.31024 2.32229 2.32739 2.34017 2.36640 2.38691 2.40458 2.41440 2.42794 2.44631 2.47770 2.50170 2.51304 2.55203 2.57394 2.59446 2.61258 2.62968 2.68092 2.68727 2.72801 2.73605 2.77196 2.77376 2.78563 2.78614 2.79627 2.80381 2.80615 2.81560 2.83014 2.84990 2.86299 2.86660 2.87099 2.88329 2.88789 2.90117 2.90828 2.90970 2.92590 2.94250 2.95617 2.96457 2.97045 2.99093 2.99311 3.01905 3.05224 3.06342 3.07446 3.09083 3.10128 3.12353 3.12896 3.14104 3.14794 3.17474 3.17565 3.19702 3.19954 3.21989 3.22138 3.23253 3.23615 3.24390 3.26421 3.26721 3.28053 3.28488 3.29961 3.31507 3.32386 3.33139 3.35477 3.35755 3.36220 3.39010 3.40265 3.45310 3.45622 3.45973 3.47941 3.48950 3.51820 3.52298 3.53418 3.55887 3.57355 3.57776 3.58653 3.58964 3.60036 3.62218 3.62955 3.64299 3.66466 3.67619 3.69403 3.69879 3.72497 3.75364 3.77175 3.77492 3.80667 3.81480 3.82052 3.86536 3.86597 3.91893 3.92890 3.95626 3.96814 4.01826 4.03463 4.03944 4.05096 4.07312 4.08950 4.10861 4.11733 4.16004 4.16325 4.19923 4.20579 4.23744 4.24999 4.25910 4.26641 4.28970 4.29323 4.32129 4.32473 4.32868 4.35602 4.36805 4.38252 4.40730 4.42330 4.44790 4.45937 4.46426 4.48195 4.50246 4.53289 4.54906 4.55081 4.57881 4.59502 4.61456 4.63661 4.63731 4.68085 4.71151 4.73202 4.74356 4.77639 4.79699 4.82068 4.83314 4.90908 4.92759 4.93238 5.05470 5.08122 5.09194 5.09759 5.13393 5.14491 5.15073 5.15243 5.19869 5.20666 5.23142 5.24889 5.24949 5.25987 5.26862 5.28380 5.32982 5.34689 5.37112 5.38396 5.42639 5.44892 5.46740 5.48382 5.50792 5.51642 5.53918 5.56841 5.58436 5.61953 5.64597 5.64746 5.67884 5.76373 5.76669 5.81492 5.81810 5.83255 5.87692 5.89395 5.92467 5.94835 5.96394 5.96608 6.01046 6.12855 6.26100 6.30537 6.38599 6.51359 6.64117 6.82655 6.84881 6.93651 7.04322 7.08459 7.09012 7.10707 7.11407 7.15425 7.18835 7.22119 7.23904 7.25269 7.27888 7.28984 7.32026 7.34863 7.38531 7.40187 7.40515 7.42413 7.42967 7.43604 7.46073 7.51924 7.59214 7.60110 7.62026 7.63504 7.65156 7.78926 7.83991 7.85151 7.86066 7.88161 7.92366 7.93486 7.94917 7.97499 7.98653 8.09128 8.14494 8.17125 8.18249 8.25258 8.27910 8.33175 8.33604 8.40421 8.41523 8.55011 8.66881 8.77328 9.35320 10.02086 10.06135 14.34316 14.37913 14.42661 14.42788 14.45087 14.47085 14.51804 14.55276 14.66091 14.71789 14.84771 15.01502 15.02147 15.12424 15.21883 24.01305 24.28368 24.47927 24.56681 24.91301 24.94743 25.02135 25.33187 25.38961 25.77066 26.01036 26.08070 26.80297 27.17345 28.09260 28.38090 50.16114 50.26349 50.44508 216.02856 216.07459 1-A. Mulliken charges: 1 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H -0.438775 -0.323318 -0.660251 -0.606600 -0.811604 -0.104066 0.131169 -0.281878 0.555021 0.826324 0.378965 -0.152137 -0.512279 -0.678653 0.767137 0.163861 0.164044 0.185776 0.185600 0.192999 0.193399 0.167876 0.169549 0.166523 0.321317 -0.00000 -3.1156 -5.9546 0.0230 6.7205 -104.7087 -103.7577 -102.0930 15.5476 -0.1357 0.0785 -1.1888 -0.2379 1.4268 15.5476 -0.1357 0.0785 -196.6819 -16.5526 0.0123 19.6215 -46.3284 0.8029 -24.3291 0.8626 -0.0063 -0.4278 -7172.2445 -1133.5630 -131.2419 476.7631 -4.4662 -17.7693 0.1647 -0.0192 -0.0334 -1691.2307 -1370.2704 -221.6249 2.4786 -0.1071 12.7641 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-06T00:00:00.000 0 Single Point 24-DB CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1533.4856786 RMSD=4.196e-09 Dipole=1.0741662,-2.3303062,0.6378525 Quadrupole=-1.9670171,0.2410585,1.7259586,-11.1505023,1.2462318,-2.2933727 PG=C01 [X(C10H10Cl2O3)] 0 -1.1002394795 2.6218837173 -0.7104468146 0 -5.1652221469 -0.9670178151 -0.9303043883 0 0.5222208428 0.323931212 0.0501375214 0 6.1840029625 -1.2698044056 1.5365156674 0 5.509669356 0.8182585115 1.0448067924 0 2.816056585 0.008833322 0.5980612504 0 1.4782309897 -0.6873825175 0.4363671386 0 3.8949190567 -0.9902481192 1.0056394484 0 -0.7678509468 -0.0407857076 -0.1593379656 0 5.2472908838 -0.3608911717 1.1862202036 0 -1.6719159475 0.9689329075 -0.534270776 0 -1.2563865107 -1.3449358879 -0.0285099207 0 -3.0120141506 0.6976886644 -0.771258929 0 -2.5992892873 -1.6332354867 -0.2629570405 0 -3.4620165952 -0.6110398575 -0.6312622446 0 2.7257543531 0.7919960718 1.3550874647 0 3.0884958605 0.4898774773 -0.34482839 0 1.157577807 -1.1493914727 1.3755256813 0 1.5248553558 -1.4572533463 -0.3404403122 0 4.0039315312 -1.7865208732 0.2617573983 0 3.6419847013 -1.4893783829 1.9471759923 0 -0.5932991716 -2.1490195369 0.2578525945 0 -3.6860752635 1.4934461568 -1.058552737 0 -2.9595269567 -2.6481243662 -0.1568095761 0 7.0388747847 -0.8189433346 1.6426109086