Gaussian 16 GINC-ESTREMERA APULGAR Optimization endothall CONF2 water EM64L-G16RevC.01 7-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 49 49 346 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C8H10O5)] C1[X(C8H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 176.08259999999996 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3132,1.6578,1.1602;-1.8571,-2.0176,.1098;2.4982,-1.5085,.6397;-3.0895,-.1603,.2165;1.4961,-1.5482,-1.3536;-.7901,1.515,-.1778;.9303,.9958,.9763;-.7584,-.005,-.3816;.4513,-.3978,.495;.3286,2.1516,-1.0084;1.571,1.7875,-.1674;-2.028,-.7032,.0233;1.5086,-1.2096,-.1945;-1.7674,1.9795,-.2891;1.496,.9697,1.9055;-.5934,-.2566,-1.4338;.1391,-.9593,1.3801;.1904,3.2303,-1.0754;.3643,1.7575,-2.0233;2.3235,1.2274,-.7219;2.0629,2.6759,.2281;-2.6907,-2.4537,.3477;3.1862,-2.0151,.1794; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5082932/Gau-5411.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5082932/" chk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/water/CON #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 endothall CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 6 7 12 22 13 23 12 13 8 10 14 9 11 15 9 12 16 13 17 11 18 19 20 21 1.4276 1.4207 1.3282 0.9704 1.3284 0.9706 1.2078 1.2075 1.5339 1.5319 1.0877 1.5502 1.5315 1.0882 1.5447 1.5045 1.0944 1.5008 1.0938 1.5438 1.0896 1.0894 1.0897 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 6 12 13 1 1 1 8 8 10 1 1 1 9 9 11 6 6 6 9 9 12 7 7 7 8 8 13 6 6 6 11 11 18 7 7 7 10 10 20 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 22 23 8 10 14 10 14 14 9 11 15 11 15 15 9 12 16 12 16 16 8 13 17 13 17 17 11 18 19 18 19 19 10 20 21 20 21 21 4 8 8 5 9 9 97.1503 110.4975 110.3454 102.5206 102.8612 110.6945 108.9419 115.3519 115.0308 100.8762 102.8214 110.833 111.2334 113.8449 115.6282 101.1165 113.9947 111.025 112.9608 111.6605 106.2141 100.9265 114.2825 107.3601 115.3768 111.4839 107.1749 101.2069 110.622 112.2599 111.6515 113.3177 107.7581 101.0709 113.7768 109.8336 113.5613 111.6396 106.9747 123.1895 111.6069 125.1774 123.1914 110.9766 125.8275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 7 6 6 6 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 6 6 6 12 12 12 16 16 16 6 6 9 9 16 16 7 7 8 8 17 17 6 6 6 18 18 18 19 19 19 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 12 12 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 8 10 14 9 11 15 4 8 5 9 9 12 16 9 12 16 9 12 16 11 18 19 11 18 19 11 18 19 8 13 17 8 13 17 8 13 17 10 20 21 10 20 21 10 20 21 7 13 17 7 13 17 7 13 17 2 4 2 4 2 4 3 5 3 5 3 5 7 20 21 7 20 21 7 20 21 57.2436 -55.8216 -179.2006 -58.6003 56.3576 -179.502 -0.2132 -178.4359 0.6081 -178.6607 -32.2814 89.2272 -150.87 76.2171 -162.2742 -42.3715 -152.6653 -31.1566 88.7461 33.3235 -85.1298 154.4625 -74.9442 166.6025 46.1947 153.7657 35.3123 -85.0954 37.375 161.8426 -79.4428 -71.1117 53.3559 172.0706 156.1172 -79.4151 39.2995 -34.7391 -156.8318 83.297 72.4805 -49.6123 -169.4834 -155.6509 82.2564 -37.6147 -2.9153 -126.6349 110.8228 -125.1464 111.1341 -11.4083 115.2133 -8.5063 -131.0486 -166.1871 15.6326 -51.4925 130.3272 71.2368 -106.9435 64.2239 -115.0214 -179.407 1.3477 -54.5956 126.1591 0.6973 122.9402 -116.0182 118.4046 -119.3525 1.689 -119.6951 2.5478 123.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 359 A 346 A 548 359 876.3609019908 23 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= 346 RedAO= T EigKep= 2.55D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00316 0.00686 0.00772 0.02206 0.02416 0.02589 0.02695 0.02858 0.03074 0.03552 0.03922 0.04389 0.04671 0.04832 0.05137 0.05253 0.05460 0.05561 0.05978 0.06138 0.06367 0.06535 0.06584 0.07585 0.07695 0.09222 0.09306 0.10705 0.11421 0.12434 0.15080 0.16029 0.16398 0.17058 0.22370 0.24313 0.24519 0.24997 0.25255 0.25613 0.26597 0.26993 0.28254 0.29241 0.31995 0.32276 0.33264 0.34319 0.34441 0.34767 0.34841 0.34860 0.34955 0.35060 0.35296 0.37307 0.50764 0.53282 0.53500 0.59891 0.95158 1.01070 -1.29744130e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A42 A43 A44 A45 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.74898 2.72712 2.54851 1.83767 2.54695 1.83806 2.29521 2.29436 2.91104 2.90741 2.05200 2.95260 2.90562 2.05291 2.94822 2.85008 2.06183 2.84596 2.06136 2.94443 2.06019 2.06093 2.06127 2.06027 1.68908 1.90693 1.90593 1.78312 1.78961 1.91683 1.91179 2.00617 2.02753 1.75629 1.79359 1.92623 1.94339 1.98491 2.02896 1.77114 1.98702 1.95563 1.94363 1.93315 1.87357 1.76310 1.98917 1.87861 2.00879 1.94532 1.87518 1.77098 1.92203 1.95429 1.94545 1.97397 1.89532 1.76885 1.97027 1.91239 1.97694 1.94730 1.88675 2.14089 1.94279 2.19951 2.14276 1.93704 2.20322 1.00458 -0.97599 3.14149 -1.02512 0.98164 -3.12687 -0.02079 3.12207 0.00798 -3.11538 -0.57083 1.51913 -2.63375 1.31739 -2.87583 -0.74552 -2.64563 -0.55567 1.57464 0.58967 -1.47272 2.69979 -1.29419 2.92660 0.81592 2.67993 0.61754 -1.49314 0.65447 2.81899 -1.38644 -1.23648 0.92804 3.00580 2.71370 -1.40497 0.67279 -0.60438 -2.72449 1.45498 1.26230 -0.85781 -2.96153 -2.70986 1.45321 -0.65051 -0.04684 -2.19789 1.94443 -2.16732 1.96481 -0.17605 2.03220 -0.11885 -2.25971 3.13503 -0.00524 -1.15871 1.98420 0.96004 -2.18023 1.24106 -1.88153 -3.01662 0.14398 -0.83864 2.32196 0.00494 2.12039 -2.02898 2.05038 -2.11735 0.01646 -2.09131 0.02414 2.15795 -0.00001 0.00002 -0.00004 -0.00000 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00001 -0.00009 -0.00003 -0.00007 -0.00003 -0.00004 -0.00006 -0.00010 -0.00015 0.00003 -0.00013 -0.00010 0.00002 -0.00003 -0.00013 0.00004 -0.00010 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00009 -0.00008 0.00001 0.00002 0.00004 0.00003 -0.00004 -0.00004 -0.00001 0.00005 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00009 -0.00001 0.00011 -0.00001 -0.00005 -0.00009 -0.00002 -0.00001 0.00016 0.00000 -0.00008 0.00012 -0.00003 0.00005 -0.00006 -0.00003 -0.00001 0.00010 -0.00003 0.00006 -0.00007 0.00008 -0.00010 0.00003 0.00008 -0.00002 -0.00006 0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00004 -0.00004 -0.00017 0.00002 0.00006 -0.00000 -0.00010 0.00002 0.00003 -0.00007 0.00006 -0.00003 -0.00013 -0.00001 0.00011 0.00019 0.00023 0.00009 0.00016 0.00021 0.00015 0.00023 0.00027 0.00006 -0.00001 0.00010 0.00000 -0.00006 0.00005 0.00006 -0.00001 0.00010 0.00009 0.00016 0.00018 0.00010 0.00017 0.00020 0.00006 0.00013 0.00015 -0.00004 0.00004 -0.00015 -0.00001 0.00007 -0.00013 -0.00008 -0.00000 -0.00019 -0.00030 -0.00042 -0.00036 -0.00048 -0.00034 -0.00046 0.00081 0.00085 0.00074 0.00078 0.00084 0.00088 -0.00011 -0.00016 -0.00024 -0.00022 -0.00027 -0.00035 -0.00029 -0.00034 -0.00041 0.00001 0.00007 0.00001 0.00002 0.00000 0.00004 0.00006 0.00007 0.00009 0.00008 -0.00003 0.00015 0.00007 -0.00002 0.00001 0.00014 -0.00005 0.00009 -0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00007 0.00027 0.00023 0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00005 -0.00006 0.00001 -0.00004 0.00002 0.00002 0.00005 0.00006 -0.00005 -0.00004 -0.00003 -0.00006 -0.00009 0.00008 0.00010 0.00002 -0.00005 -0.00000 0.00004 -0.00002 -0.00002 -0.00005 0.00005 -0.00002 0.00006 -0.00005 0.00000 -0.00003 0.00003 -0.00008 0.00004 0.00004 -0.00009 0.00005 0.00004 0.00002 -0.00003 0.00002 -0.00006 -0.00002 0.00000 0.00032 0.00031 0.00018 0.00022 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00004 0.00004 0.00001 0.00005 0.00011 0.00011 0.00003 0.00007 0.00008 -0.00000 0.00004 0.00005 -0.00003 0.00007 0.00010 0.00004 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00006 0.00004 -0.00001 0.00011 0.00009 0.00005 0.00009 0.00007 0.00002 -0.00004 0.00006 0.00003 -0.00008 0.00001 -0.00002 0.00002 0.00012 0.00009 0.00002 0.00002 0.00005 0.00004 -0.00006 -0.00006 0.00007 0.00011 -0.00001 0.00003 0.00006 0.00010 -0.00009 -0.00004 -0.00001 -0.00005 0.00000 0.00003 -0.00004 0.00002 0.00004 -0.00003 0.00007 -0.00008 -0.00000 -0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00008 -0.00000 0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00011 0.00019 0.00015 0.00003 0.00003 -0.00002 0.00007 -0.00003 -0.00006 0.00001 0.00011 -0.00006 -0.00000 -0.00004 -0.00000 0.00001 0.00007 0.00002 -0.00014 -0.00005 0.00007 -0.00007 -0.00014 -0.00001 0.00007 0.00002 0.00012 0.00000 -0.00004 0.00010 -0.00005 -0.00000 -0.00000 -0.00005 0.00004 0.00005 -0.00003 0.00002 -0.00003 -0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00010 -0.00007 -0.00004 0.00027 0.00015 0.00020 0.00028 -0.00002 -0.00014 0.00002 0.00005 -0.00007 0.00009 0.00000 -0.00012 0.00004 0.00022 0.00030 0.00027 0.00016 0.00024 0.00020 0.00019 0.00027 0.00024 0.00012 0.00009 0.00014 -0.00000 -0.00004 0.00001 0.00004 0.00001 0.00006 0.00015 0.00020 0.00018 0.00022 0.00026 0.00024 0.00015 0.00020 0.00018 -0.00007 0.00010 -0.00012 -0.00010 0.00008 -0.00014 -0.00006 0.00012 -0.00011 -0.00028 -0.00040 -0.00030 -0.00043 -0.00040 -0.00053 0.00088 0.00096 0.00074 0.00082 0.00090 0.00098 -0.00021 -0.00020 -0.00025 -0.00028 -0.00027 -0.00032 -0.00032 -0.00032 -0.00037 2.74895 2.72719 2.54843 1.83767 2.54689 1.83807 2.29523 2.29437 2.91103 2.90734 2.05200 2.95261 2.90559 2.05291 2.94821 2.85009 2.06182 2.84595 2.06135 2.94441 2.06020 2.06093 2.06129 2.06025 1.68897 1.90712 1.90608 1.78315 1.78964 1.91682 1.91186 2.00614 2.02747 1.75631 1.79369 1.92617 1.94338 1.98487 2.02896 1.77115 1.98709 1.95565 1.94350 1.93310 1.87364 1.76303 1.98903 1.87859 2.00886 1.94534 1.87530 1.77099 1.92199 1.95439 1.94539 1.97396 1.89532 1.76880 1.97031 1.91244 1.97691 1.94733 1.88671 2.14088 1.94273 2.19957 2.14275 1.93707 2.20321 1.00462 -0.97604 3.14150 -1.02522 0.98157 -3.12691 -0.02052 3.12221 0.00818 -3.11510 -0.57085 1.51899 -2.63373 1.31745 -2.87590 -0.74543 -2.64563 -0.55579 1.57468 0.58990 -1.47241 2.70006 -1.29404 2.92684 0.81612 2.68012 0.61781 -1.49290 0.65459 2.81908 -1.38630 -1.23648 0.92800 3.00581 2.71374 -1.40496 0.67285 -0.60422 -2.72429 1.45515 1.26252 -0.85755 -2.96129 -2.70971 1.45341 -0.65033 -0.04691 -2.19778 1.94431 -2.16742 1.96489 -0.17619 2.03214 -0.11873 -2.25982 3.13475 -0.00565 -1.15901 1.98377 0.95964 -2.18076 1.24194 -1.88056 -3.01589 0.14479 -0.83774 2.32294 0.00474 2.12019 -2.02923 2.05011 -2.11763 0.01614 -2.09164 0.02382 2.15758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001564 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.785284e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 6 7 12 22 13 23 12 13 8 10 14 9 11 15 9 12 16 13 17 11 18 19 20 21 1.4547 1.4431 1.3486 0.9725 1.3478 0.9727 1.2146 1.2141 1.5405 1.5385 1.0859 1.5624 1.5376 1.0864 1.5601 1.5082 1.0911 1.506 1.0908 1.5581 1.0902 1.0906 1.0908 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 6 12 13 1 1 1 8 8 10 1 1 1 9 9 11 6 6 6 9 9 12 7 7 7 8 8 13 6 6 6 11 11 18 7 7 7 10 10 20 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 22 23 8 10 14 10 14 14 9 11 15 11 15 15 9 12 16 12 16 16 8 13 17 13 17 17 11 18 19 18 19 19 10 20 21 20 21 21 4 8 8 5 9 9 96.7769 109.2591 109.2018 102.1655 102.537 109.8264 109.5376 114.9453 116.1691 100.6281 102.7649 110.3648 111.3479 113.727 116.2509 101.4787 113.8479 112.0493 111.3619 110.7611 107.3479 101.0185 113.9708 107.6364 115.0954 111.4588 107.4399 101.4698 110.1243 111.9725 111.4659 113.0999 108.5941 101.3476 112.8881 109.572 113.2703 111.5723 108.1026 122.6637 111.3136 126.0226 122.7712 110.9843 126.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 6 6 6 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 6 6 6 12 12 12 16 16 16 6 6 9 9 16 16 7 7 8 8 17 17 6 6 6 18 18 18 19 19 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 7 7 7 12 12 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 8 10 14 9 11 15 4 8 5 9 9 12 16 9 12 16 9 12 16 11 18 19 11 18 19 11 18 19 8 13 17 8 13 17 8 13 17 10 20 21 10 20 21 10 20 21 7 13 17 7 13 17 7 13 17 2 4 2 4 2 4 3 5 3 5 3 5 7 20 21 7 20 21 7 20 57.5585 -55.9199 179.9941 -58.735 56.2438 -179.1563 -1.1914 178.8813 0.4572 -178.4982 -32.7061 87.0397 -150.9026 75.481 -164.7732 -42.7154 -151.5835 -31.8377 90.2201 33.7859 -84.3805 154.6865 -74.1518 167.6818 46.7488 153.5487 35.3824 -85.5507 37.4986 161.5163 -79.4369 -70.8448 53.1729 172.2196 155.4836 -80.4986 38.5481 -34.6283 -156.1018 83.364 72.3246 -49.149 -169.6832 -155.2637 83.2628 -37.2715 -2.6836 -125.9297 111.4078 -124.1784 112.5755 -10.0869 116.4368 -6.8093 -129.4718 179.6238 -0.3005 -66.3892 113.6865 55.0062 -124.918 71.1076 -107.8035 -172.8397 8.2493 -48.0507 133.0382 0.2832 121.4894 -116.252 117.4784 -121.3155 0.9431 -119.8233 1.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0242805173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3132,1.6578,1.1602;-1.8571,-2.0176,.1098;2.4982,-1.5085,.6397;-3.0895,-.1604,.2165;1.4961,-1.5482,-1.3535;-.7901,1.515,-.1778;.9303,.9958,.9763;-.7584,-.005,-.3816;.4513,-.3978,.495;.3286,2.1516,-1.0084;1.571,1.7875,-.1674;-2.028,-.7032,.0233;1.5086,-1.2096,-.1945;-1.7674,1.9795,-.2891;1.496,.9697,1.9055;-.5934,-.2566,-1.4338;.1391,-.9593,1.3802;.1904,3.2303,-1.0754;.3643,1.7575,-2.0233;2.3235,1.2274,-.7219;2.0629,2.6759,.2282;-2.6907,-2.4537,.3477;3.1862,-2.0151,.1794; 0.000000 4.122546 0.000000 4.266145 4.416831 0.000000 3.450226 2.231451 5.763538 0.000000 4.457673 3.688595 2.231336 5.041700 0.000000 1.427600 3.701328 4.541205 2.872114 3.999037 0.000000 1.420679 4.195283 2.973681 4.251150 3.495704 2.135712 0.000000 2.310890 2.345050 3.729453 2.411624 2.899806 1.533865 2.386820 0.000000 2.291839 2.846182 2.333283 3.559647 2.414943 2.377483 1.550191 1.544684 0.000000 2.314793 4.838293 4.562829 4.304443 3.894937 1.531880 2.374193 2.494968 2.962146 0.000000 2.308534 5.129082 3.517795 5.065724 3.541153 2.376837 1.531458 2.947020 2.543240 1.543833 0.000000 3.131685 1.328227 4.638361 1.207816 3.876707 2.548128 3.542022 1.504460 2.542159 3.842836 4.380953 0.000000 3.657356 3.474703 1.328365 4.734171 1.207517 3.564798 2.562981 2.573985 1.500771 3.654071 2.997906 3.579298 0.000000 2.078163 4.017916 5.587822 2.565639 4.922185 1.087748 3.137903 2.228167 3.344988 2.222587 3.346105 2.713383 4.572901 0.000000 2.074162 4.836515 2.957703 5.015631 4.118407 3.140673 1.088199 3.356076 2.225126 3.354146 2.229617 4.331270 3.026508 4.060282 0.000000 3.236151 2.660928 3.927456 2.993841 2.457802 2.180590 3.114312 1.094397 2.198112 2.613537 3.235339 2.092986 2.619670 2.772860 4.125654 0.000000 2.664944 2.591995 2.532849 3.523594 3.108306 3.067943 2.147378 2.195428 1.093763 3.926596 3.462682 2.569547 2.101919 3.880371 2.416264 2.991454 0.000000 2.779254 5.756518 5.542893 4.891165 4.961498 2.170195 3.122505 3.442194 3.961991 1.089636 2.193643 4.647715 4.714491 2.452722 3.962390 3.591926 4.856435 0.000000 3.256332 4.871956 4.723535 4.541320 3.557680 2.190356 3.146138 2.657415 3.315804 1.089363 2.213942 3.995849 3.668438 2.756959 4.163765 2.306838 4.360631 1.760140 0.000000 3.267941 5.357164 3.061020 5.666284 2.964417 3.173870 2.208727 3.336545 2.761736 2.217165 1.089703 4.818509 2.623218 4.181880 2.766626 3.349320 3.737916 2.947277 2.411032 0.000000 2.747935 6.116329 4.227070 5.881482 4.546010 3.106868 2.159989 3.939384 3.480844 2.193617 1.089797 5.309991 3.947550 3.927330 2.458855 4.291674 4.271176 2.347937 2.966133 1.751720 0.000000 4.818430 0.970415 5.282364 2.331430 4.609082 4.431524 5.040384 3.203444 3.757758 5.671263 6.034522 1.899625 4.413196 4.572863 5.628093 3.521273 3.362586 6.529484 5.717414 6.311661 6.994595 0.000000 5.167016 5.043820 0.970562 6.544157 2.329041 5.329203 3.845720 4.462655 3.192962 5.190193 4.145996 5.378971 1.898168 6.380797 3.839972 4.469974 3.441212 6.169583 5.200726 3.474289 4.823878 5.895710 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2495,1.6848,-1.0847;2.0237,-1.8961,-.0723;-2.3366,-1.6912,-.7465;3.1185,.0482,-.0874;-1.4032,-1.7133,1.2801;.6896,1.5399,.2657;-.9472,.9291,-.9627;.7632,.0166,.4297;-.3835,-.4388,-.4997;-.5008,2.0699,1.071;-1.6834,1.6399,.1767;2.094,-.5757,.0535;-1.401,-1.3443,.1303;1.6255,2.0711,.424;-1.4774,.8878,-1.9121;.5814,-.2756,1.4686;-.0005,-.9511,-1.3869;-.445,3.1536,1.1703;-.5421,1.6461,2.0737;-2.4111,1.0112,.6893;-2.2258,2.5007,-.2138;2.8948,-2.2635,-.2908;-3.0008,-2.2592,-.3243; 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0.000000 4.250247 0.000000 4.346517 4.483201 0.000000 3.311647 2.249893 5.647998 0.000000 4.457001 3.776612 2.249919 5.127410 0.000000 1.454700 3.738248 4.616093 2.877123 3.982994 0.000000 1.443130 4.334384 3.056293 4.138041 3.467441 2.166617 0.000000 2.331015 2.360509 3.759305 2.429906 2.922676 1.540456 2.409779 0.000000 2.314215 2.969018 2.353383 3.465726 2.429782 2.400741 1.562447 1.560133 0.000000 2.335572 4.860800 4.673476 4.362716 3.841527 1.538537 2.394728 2.515017 2.987275 0.000000 2.329668 5.207985 3.642471 5.040587 3.469418 2.397550 1.537588 2.968989 2.560178 1.558128 0.000000 3.123813 1.348614 4.610269 1.214574 3.947440 2.554668 3.541784 1.508196 2.534334 3.868579 4.394941 0.000000 3.682894 3.556507 1.347788 4.696676 1.214124 3.582269 2.573189 2.587499 1.506019 3.673039 3.009482 3.585616 0.000000 2.089687 4.017546 5.648224 2.609303 4.914335 1.085872 3.161968 2.227799 3.359456 2.240492 3.370827 2.714280 4.586173 0.000000 2.086606 5.008290 3.046508 4.840449 4.098811 3.168182 1.086352 3.374198 2.233242 3.375028 2.240971 4.316852 3.041465 4.079260 0.000000 3.263472 2.561629 3.939374 3.116430 2.458257 2.196670 3.135034 1.091071 2.198005 2.654145 3.266695 2.108650 2.612124 2.792535 4.140643 0.000000 2.685811 2.789205 2.505544 3.348973 3.152588 3.092266 2.159605 2.206600 1.090825 3.949738 3.478103 2.547268 2.107772 3.892782 2.425246 2.981913 0.000000 2.783855 5.773552 5.659190 4.947658 4.906386 2.170216 3.133592 3.458074 3.981428 1.090205 2.204441 4.668377 4.732553 2.468823 3.973327 3.636532 4.872693 0.000000 3.279358 4.848012 4.826443 4.673895 3.498935 2.193656 3.165534 2.679300 3.341332 1.090598 2.224983 4.036838 3.685904 2.775381 4.184022 2.355432 4.383528 1.770929 0.000000 3.283064 5.400511 3.183774 5.650250 2.854565 3.181671 2.204221 3.341773 2.760156 2.227209 1.090780 4.819888 2.615265 4.196174 2.773866 3.360945 3.735170 2.965286 2.417062 0.000000 2.763670 6.208638 4.363345 5.832248 4.470167 3.127896 2.162394 3.960353 3.496172 2.205807 1.090250 5.319409 3.959891 3.954204 2.468151 4.324604 4.285680 2.358002 2.976293 1.765637 0.000000 4.894510 0.972455 5.295715 2.327315 4.715923 4.452961 5.128107 3.211502 3.828050 5.691495 6.089392 1.905145 4.470322 4.564484 5.734494 3.465265 3.474845 6.542816 5.714181 6.340477 7.056895 0.000000 5.234441 5.087138 0.972658 6.452727 2.327146 5.385539 3.908118 4.480882 3.205336 5.276879 4.244031 5.353489 1.903923 6.426174 3.914892 4.466717 3.424645 6.265094 5.279360 3.572072 4.937812 5.901443 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2781,1.7187,-1.0551;2.1054,-1.9073,.2008;-2.2513,-1.8101,-.8519;3.0539,.0592,-.3424;-1.5083,-1.6414,1.2651;.6861,1.5485,.3308;-.9386,.9474,-.9703;.7612,.0155,.4612;-.3722,-.4347,-.5118;-.536,2.0716,1.1054;-1.7039,1.6438,.167;2.0934,-.5662,.0594;-1.4054,-1.3498,.091;1.6228,2.0694,.5056;-1.4354,.9176,-1.936;.5534,-.3198,1.4785;.0331,-.9345,-1.3926;-.4809,3.1558,1.2051;-.6055,1.6338,2.1019;-2.4296,.9901,.6526;-2.2379,2.5084,-.2281;2.9695,-2.252,-.0825;-2.9202,-2.3778,-.432; 1.0221066 0.8174186 0.5604337 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= 359 359 359 359 359 MxSgAt= 23 MxSgA2= 23. 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= 346 RedAO= T EigKep= 2.61D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 359 359 359 359 359 MxSgAt= 23 MxSgA2= 23. 1 -1.39076320e+00 -7.56042323e-01 -5.90620864e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006918610 0.007690469 0.014202433 0.003594823 -0.013988661 0.000299088 0.009701876 -0.002405311 0.010769419 -0.013195933 0.005810932 0.002932027 0.000332545 -0.004199252 -0.013513530 -0.010034669 0.003940319 -0.012500250 0.014155627 -0.003435996 0.005396908 -0.002357338 -0.001269761 -0.004023226 0.000093239 -0.004733488 0.003121507 -0.000134053 0.004523869 -0.006164363 0.007289386 0.002515744 -0.000836476 0.007269556 0.005697517 -0.003139556 -0.007175215 0.005060259 0.002764024 0.000310773 -0.001577730 0.001229870 -0.000955526 -0.000138752 -0.000485991 0.000298862 -0.001155729 0.001585170 0.000299665 0.000396325 -0.001569704 -0.000512984 0.000771166 0.000902553 -0.000140916 -0.000941878 -0.000665856 -0.000124323 -0.002094596 -0.000161799 -0.000380963 0.000675838 0.001085008 -0.002252314 -0.000007534 0.000466543 0.000836492 -0.001133750 -0.001693797 0.014202433 0.005449772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -687.267050462771 -687.267195608184 -0.000145145413 -687.267197527079 -0.000001918895 -687.267197574545 -0.000000047466 -687.267197705683 -0.000000131138 -687.267197707682 -0.000000001999 -687.267197708916 -0.000000001234 -687.267197708969 -0.000000000053 -687.267197708945 0.000000000024 -687.267197709 9 6.846183027949e+02 -3.351387926300e+03 1.109089281583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324356140 LenY= 11324226818 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) PT9484.500S Sun May 7 01:00:24 2023 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 O O O O O C C C C C C C C H H H H H H H H H H -0.211664 -0.223248 -0.208906 -0.431941 -0.398009 0.285231 -0.536384 -0.435528 0.341317 -0.645230 -0.076304 0.310168 -0.043045 0.189937 0.205033 0.240807 0.236468 0.173883 0.175371 0.178785 0.177627 0.352265 0.343367 -0.00000 -19.18100 -19.17909 -19.13890 -19.13361 -19.13208 -10.32527 -10.32300 -10.23514 -10.22855 -10.20507 -10.19927 -10.16879 -10.16764 -1.12419 -1.12198 -1.06286 -1.03720 -1.03512 -0.83141 -0.77426 -0.77096 -0.69493 -0.64877 -0.60471 -0.58362 -0.57037 -0.54146 -0.53082 -0.50999 -0.50641 -0.49257 -0.47813 -0.46019 -0.45135 -0.43485 -0.42215 -0.41186 -0.40399 -0.38688 -0.37304 -0.36141 -0.35174 -0.34501 -0.34259 -0.34046 -0.32476 -0.30541 -0.29871 -0.28171 -0.02724 -0.00984 0.00197 0.01745 0.02063 0.02999 0.03916 0.04558 0.04830 0.05205 0.05646 0.07221 0.08093 0.08604 0.09094 0.09455 0.09729 0.10466 0.11668 0.12279 0.12421 0.13085 0.13807 0.14194 0.14902 0.15439 0.16072 0.16546 0.16817 0.16941 0.17601 0.18036 0.18347 0.18607 0.18954 0.19767 0.20303 0.20346 0.20746 0.21680 0.22848 0.23039 0.23353 0.23786 0.24396 0.25261 0.25968 0.26700 0.27074 0.27819 0.28252 0.28730 0.28923 0.29588 0.29677 0.30195 0.30386 0.31296 0.32007 0.32784 0.32989 0.33296 0.33965 0.34197 0.35082 0.35768 0.36505 0.37018 0.37487 0.38527 0.39489 0.39884 0.41447 0.42255 0.43053 0.44558 0.48089 0.48536 0.49446 0.50472 0.51196 0.52969 0.55026 0.55373 0.56096 0.57686 0.58511 0.59472 0.61954 0.62335 0.63216 0.64729 0.65761 0.66544 0.67064 0.67852 0.68804 0.70293 0.70952 0.71921 0.72117 0.72969 0.73715 0.74564 0.75406 0.75733 0.77877 0.79166 0.81283 0.84524 0.84841 0.85673 0.88606 0.92135 0.94016 0.97562 0.99481 1.02734 1.03213 1.05378 1.06148 1.09780 1.12857 1.14249 1.14554 1.15611 1.16344 1.17793 1.19095 1.19431 1.21369 1.22392 1.23138 1.24243 1.26536 1.27294 1.28553 1.31299 1.32647 1.34637 1.36291 1.38408 1.41522 1.44547 1.45367 1.46148 1.49116 1.49493 1.50633 1.50833 1.51688 1.55681 1.56104 1.57014 1.57555 1.58423 1.60173 1.61211 1.63158 1.63644 1.65137 1.66717 1.68929 1.70535 1.72337 1.73429 1.75255 1.76737 1.78512 1.80554 1.81992 1.82627 1.84173 1.86307 1.87892 1.88487 1.90305 1.93192 1.94183 1.95075 1.95588 1.97447 1.99335 2.01567 2.03911 2.05888 2.07334 2.10133 2.11015 2.12040 2.16822 2.17876 2.20556 2.21245 2.24421 2.26388 2.30327 2.32615 2.37979 2.39702 2.47251 2.48701 2.51324 2.52214 2.53012 2.56591 2.58851 2.61051 2.62393 2.64644 2.67470 2.69747 2.72024 2.72699 2.76691 2.78928 2.79398 2.82688 2.83676 2.85696 2.87754 2.88791 2.89037 2.92152 2.93211 2.95653 2.98495 3.01028 3.02233 3.03860 3.04919 3.05110 3.06702 3.08995 3.11494 3.13467 3.15438 3.17635 3.18175 3.19025 3.23991 3.25180 3.27100 3.30978 3.34279 3.35856 3.37439 3.40605 3.44344 3.59727 3.59822 3.63449 3.68500 3.69423 3.81738 3.82747 3.87641 3.95475 3.96710 4.05028 4.06054 4.08379 4.09118 4.12229 4.16133 4.20730 4.28883 4.37342 4.49223 4.98725 4.99340 5.04686 5.06708 5.13368 5.17741 5.20515 5.39920 5.40871 5.45890 5.56279 5.60223 5.61101 5.84128 5.84316 23.77127 23.78191 23.84050 23.84327 23.90925 23.94786 23.97309 24.05867 49.86774 49.87261 49.94289 49.99541 50.00439 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 O O O O O C C C C C C C C H H H H H H H H H H -0.227327 -0.236019 -0.218216 -0.426757 -0.393636 0.238057 -0.500109 -0.319473 0.380928 -0.641644 -0.101262 0.250427 -0.066595 0.193777 0.207907 0.232002 0.229304 0.176876 0.178346 0.180433 0.179763 0.344473 0.338745 -0.00000 -1.28310532e+00 -7.58453664e-01 1.54684147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2613 -1.9278 0.3932 3.8088 -73.2522 -71.7516 -80.3983 -7.0846 7.1621 10.1221 1.8819 3.3824 -5.2643 -7.0846 7.1621 10.1221 -44.3736 -30.2990 -5.6417 0.4303 -49.6543 1.5469 7.1395 1.8129 -2.0922 2.7713 -1246.8015 -963.6983 -347.5373 -25.0340 38.0098 6.0671 42.0054 16.1432 8.6844 -250.1540 -288.9123 -258.6752 18.6836 14.6714 -22.2147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -687.2671977 4.43E-9 1.898E-5 1.234672,3.7242983,-4.9589704,4.5350673,5.7295468,-7.1514111 C01 [X(C8H10O5)] 1.3294593 -0.6445194 -0.2503422 -0.000033311 0.000006545 0.000023597 -0.000007472 0.000039798 0.000023947 -0.000027989 -0.000007994 -0.000049445 -0.000012357 0.000007333 0.000023418 -0.000006809 -0.000000284 -0.000038484 0.000032490 0.000011013 0.000019768 0.000024406 0.000005637 -0.000027914 0.000000868 0.000010842 0.000012301 -0.000010387 -0.000028826 -0.000017240 -0.000018769 -0.000007335 0.000014314 0.000003779 -0.000003996 0.000005769 0.000009195 -0.000062782 -0.000035701 0.000027038 0.000021433 0.000038578 0.000000853 0.000003245 0.000015470 0.000004946 -0.000011530 -0.000001231 -0.000006848 0.000010130 0.000004909 0.000009929 0.000000529 -0.000005549 -0.000003245 0.000007394 0.000020201 -0.000003842 0.000013620 0.000006925 0.000000653 0.000004189 -0.000009523 0.000001721 -0.000008597 0.000003539 0.000005187 -0.000006022 -0.000009573 0.000009964 -0.000004343 -0.000018077 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.329,1.6899,1.1519;-1.9244,-2.0446,-.1022;2.4648,-1.6091,.7006;-2.9969,-.178,.5519;1.5853,-1.4515,-1.3643;-.8038,1.52,-.2126;.9397,1.0253,.9748;-.7604,-.0103,-.3832;.4622,-.3877,.5094;.3229,2.1622,-1.0405;1.5759,1.8108,-.1837;-2.014,-.711,.0774;1.5291,-1.1983,-.1783;-1.7887,1.9649,-.3179;1.494,1.0136,1.909;-.587,-.3021,-1.4201;.1526,-.941,1.3971;.1732,3.2401,-1.1052;.3684,1.7562,-2.0517;2.3225,1.2321,-.7292;2.0599,2.7071,.205;-2.7389,-2.4671,.2201;3.1517,-2.1084,.2264; Gaussian 16 GINC-ESTREMERA APULGAR Optimization endothall CONF2 water EM64L-G16RevC.01 63 C1[X(C8H10O5)] 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.329,1.6899,1.1519;-1.9244,-2.0446,-.1022;2.4648,-1.6091,.7006;-2.9969,-.178,.5519;1.5853,-1.4515,-1.3643;-.8038,1.52,-.2126;.9397,1.0253,.9748;-.7604,-.0103,-.3832;.4622,-.3877,.5094;.3229,2.1622,-1.0405;1.5759,1.8108,-.1837;-2.014,-.711,.0774;1.5291,-1.1983,-.1783;-1.7887,1.9649,-.3179;1.494,1.0136,1.909;-.587,-.3021,-1.4201;.1526,-.941,1.3971;.1732,3.2401,-1.1052;.3684,1.7562,-2.0517;2.3225,1.2321,-.7292;2.0599,2.7071,.205;-2.7389,-2.4671,.2201;3.1517,-2.1084,.2264; Optimization endothall CONF2 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/31_herbicides/endothall/gaussian/water/CONF2/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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 6 7 12 22 13 23 12 13 8 10 14 9 11 15 9 12 16 13 17 11 18 19 20 21 1.4547 1.4431 1.3486 0.9725 1.3478 0.9727 1.2146 1.2141 1.5405 1.5385 1.0859 1.5624 1.5376 1.0864 1.5601 1.5082 1.0911 1.506 1.0908 1.5581 1.0902 1.0906 1.0908 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A42 A43 A44 A45 6 12 13 1 1 1 8 8 10 1 1 1 9 9 11 6 6 6 9 9 12 7 7 7 8 8 13 6 6 6 11 11 18 7 7 7 10 10 20 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 22 23 8 10 14 10 14 14 9 11 15 11 15 15 9 12 16 12 16 16 8 13 17 13 17 17 11 18 19 18 19 19 10 20 21 20 21 21 4 8 8 5 9 9 96.7769 109.2591 109.2018 102.1655 102.537 109.8264 109.5376 114.9453 116.1691 100.6281 102.7649 110.3648 111.3479 113.727 116.2509 101.4787 113.8479 112.0493 111.3619 110.7611 107.3479 101.0185 113.9708 107.6364 115.0954 111.4588 107.4399 101.4698 110.1243 111.9725 111.4659 113.0999 108.5941 101.3476 112.8881 109.572 113.2703 111.5723 108.1026 122.6637 111.3136 126.0226 122.7712 110.9843 126.2352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 7 6 6 6 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 6 6 6 12 12 12 16 16 16 6 6 9 9 16 16 7 7 8 8 17 17 6 6 6 18 18 18 19 19 19 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 12 12 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 8 10 14 9 11 15 4 8 5 9 9 12 16 9 12 16 9 12 16 11 18 19 11 18 19 11 18 19 8 13 17 8 13 17 8 13 17 10 20 21 10 20 21 10 20 21 7 13 17 7 13 17 7 13 17 2 4 2 4 2 4 3 5 3 5 3 5 7 20 21 7 20 21 7 20 21 57.5585 -55.9199 179.9941 -58.735 56.2438 -179.1563 -1.1914 178.8813 0.4572 -178.4982 -32.7061 87.0397 -150.9026 75.481 -164.7732 -42.7154 -151.5835 -31.8377 90.2201 33.7859 -84.3805 154.6865 -74.1518 167.6818 46.7488 153.5487 35.3824 -85.5507 37.4986 161.5163 -79.4369 -70.8448 53.1729 172.2196 155.4836 -80.4986 38.5481 -34.6283 -156.1018 83.364 72.3246 -49.149 -169.6832 -155.2637 83.2628 -37.2715 -2.6836 -125.9297 111.4078 -124.1784 112.5755 -10.0869 116.4368 -6.8093 -129.4718 179.6238 -0.3005 -66.3892 113.6865 55.0062 -124.918 71.1076 -107.8035 -172.8397 8.2493 -48.0507 133.0382 0.2832 121.4894 -116.252 117.4784 -121.3155 0.9431 -119.8233 1.3828 123.6414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00095 0.00198 0.00635 0.01550 0.01595 0.01847 0.02176 0.02571 0.02878 0.03590 0.03760 0.03884 0.03944 0.04196 0.04457 0.04596 0.05062 0.05285 0.05331 0.05497 0.05591 0.05814 0.06024 0.07099 0.07411 0.08324 0.08502 0.10342 0.10842 0.12174 0.13408 0.15063 0.15250 0.18353 0.19519 0.20316 0.20420 0.20549 0.21472 0.23160 0.24006 0.24273 0.25167 0.25950 0.26162 0.30456 0.33434 0.33545 0.33742 0.33806 0.34162 0.34309 0.34611 0.34981 0.35070 0.35325 0.37267 0.37653 0.49979 0.50139 0.80584 0.80879 Angle between quadratic step and forces= 78.32 degrees. 1 2 3 0.00230006 0.00000636 0.00000000 0.00000543 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A42 A43 A44 A45 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.74898 2.72712 2.54851 1.83767 2.54695 1.83806 2.29521 2.29436 2.91104 2.90741 2.05200 2.95260 2.90562 2.05291 2.94822 2.85008 2.06183 2.84596 2.06136 2.94443 2.06019 2.06093 2.06127 2.06027 1.68908 1.90693 1.90593 1.78312 1.78961 1.91683 1.91179 2.00617 2.02753 1.75629 1.79359 1.92623 1.94339 1.98491 2.02896 1.77114 1.98702 1.95563 1.94363 1.93315 1.87357 1.76310 1.98917 1.87861 2.00879 1.94532 1.87518 1.77098 1.92203 1.95429 1.94545 1.97397 1.89532 1.76885 1.97027 1.91239 1.97694 1.94730 1.88675 2.14089 1.94279 2.19951 2.14276 1.93704 2.20322 1.00458 -0.97599 3.14149 -1.02512 0.98164 -3.12687 -0.02079 3.12207 0.00798 -3.11538 -0.57083 1.51913 -2.63375 1.31739 -2.87583 -0.74552 -2.64563 -0.55567 1.57464 0.58967 -1.47272 2.69979 -1.29419 2.92660 0.81592 2.67993 0.61754 -1.49314 0.65447 2.81899 -1.38644 -1.23648 0.92804 3.00580 2.71370 -1.40497 0.67279 -0.60438 -2.72449 1.45498 1.26230 -0.85781 -2.96153 -2.70986 1.45321 -0.65051 -0.04684 -2.19789 1.94443 -2.16732 1.96481 -0.17605 2.03220 -0.11885 -2.25971 3.13503 -0.00524 -1.15871 1.98420 0.96004 -2.18023 1.24106 -1.88153 -3.01662 0.14398 -0.83864 2.32196 0.00494 2.12039 -2.02898 2.05038 -2.11735 0.01646 -2.09131 0.02414 2.15795 -0.00001 0.00002 -0.00004 -0.00000 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00016 -0.00015 -0.00000 -0.00015 -0.00001 0.00004 0.00008 0.00004 -0.00010 -0.00000 0.00015 -0.00008 0.00001 -0.00010 0.00008 0.00004 -0.00006 -0.00010 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00008 0.00017 0.00012 -0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00004 -0.00015 0.00008 -0.00004 0.00022 -0.00014 0.00002 0.00010 0.00016 -0.00016 0.00019 -0.00001 -0.00027 -0.00012 -0.00019 -0.00020 0.00003 -0.00000 0.00043 -0.00000 -0.00006 0.00009 -0.00005 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00005 -0.00008 0.00001 0.00015 -0.00016 -0.00004 -0.00008 -0.00005 -0.00031 -0.00010 -0.00005 0.00073 0.00091 0.00035 0.00065 0.00032 0.00069 0.00034 0.00034 0.00071 0.00036 0.00031 0.00068 0.00032 0.00029 0.00038 0.00033 0.00027 0.00036 0.00031 0.00029 0.00038 0.00034 0.00050 0.00035 0.00063 0.00041 0.00027 0.00055 0.00029 0.00015 0.00043 0.00024 0.00027 0.00024 0.00018 0.00021 0.00018 0.00022 0.00026 0.00023 -0.00051 -0.00020 -0.00080 -0.00085 -0.00055 -0.00115 -0.00063 -0.00033 -0.00093 0.00364 0.00383 0.00400 0.00418 0.00393 0.00412 0.00670 0.00700 0.00642 0.00673 0.00678 0.00709 -0.00028 -0.00025 -0.00025 -0.00037 -0.00035 -0.00034 -0.00039 -0.00036 -0.00036 -0.00004 0.00016 -0.00015 -0.00000 -0.00015 -0.00001 0.00004 0.00008 0.00004 -0.00010 -0.00000 0.00015 -0.00008 0.00001 -0.00010 0.00008 0.00004 -0.00006 -0.00010 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00008 0.00017 0.00012 -0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00004 -0.00015 0.00008 -0.00004 0.00022 -0.00014 0.00002 0.00010 0.00016 -0.00016 0.00019 -0.00001 -0.00027 -0.00012 -0.00019 -0.00020 0.00003 -0.00000 0.00043 -0.00000 -0.00006 0.00009 -0.00005 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00005 -0.00008 0.00001 0.00015 -0.00016 -0.00004 -0.00008 -0.00005 -0.00031 -0.00010 -0.00005 0.00073 0.00091 0.00035 0.00065 0.00032 0.00069 0.00034 0.00034 0.00071 0.00036 0.00031 0.00068 0.00032 0.00029 0.00038 0.00033 0.00027 0.00036 0.00031 0.00029 0.00038 0.00034 0.00050 0.00035 0.00063 0.00041 0.00027 0.00055 0.00029 0.00015 0.00043 0.00024 0.00027 0.00024 0.00018 0.00021 0.00018 0.00022 0.00026 0.00023 -0.00051 -0.00020 -0.00080 -0.00085 -0.00055 -0.00115 -0.00063 -0.00033 -0.00093 0.00364 0.00383 0.00400 0.00418 0.00393 0.00412 0.00670 0.00700 0.00642 0.00673 0.00678 0.00709 -0.00028 -0.00025 -0.00025 -0.00037 -0.00035 -0.00034 -0.00039 -0.00036 -0.00036 2.74894 2.72728 2.54836 1.83767 2.54680 1.83805 2.29526 2.29445 2.91108 2.90731 2.05200 2.95275 2.90554 2.05291 2.94812 2.85015 2.06186 2.84590 2.06126 2.94443 2.06020 2.06093 2.06125 2.06026 1.68899 1.90710 1.90605 1.78312 1.78962 1.91685 1.91183 2.00616 2.02750 1.75614 1.79366 1.92619 1.94361 1.98477 2.02898 1.77124 1.98718 1.95547 1.94382 1.93314 1.87331 1.76299 1.98897 1.87841 2.00883 1.94532 1.87561 1.77098 1.92197 1.95438 1.94539 1.97397 1.89535 1.76884 1.97031 1.91236 1.97689 1.94732 1.88677 2.14092 1.94284 2.19943 2.14277 1.93719 2.20306 1.00455 -0.97606 3.14144 -1.02543 0.98154 -3.12692 -0.02007 3.12298 0.00833 -3.11473 -0.57051 1.51982 -2.63341 1.31773 -2.87512 -0.74517 -2.64533 -0.55499 1.57496 0.58996 -1.47234 2.70012 -1.29392 2.92696 0.81623 2.68022 0.61792 -1.49280 0.65497 2.81934 -1.38581 -1.23607 0.92831 3.00635 2.71400 -1.40481 0.67322 -0.60414 -2.72422 1.45522 1.26248 -0.85760 -2.96135 -2.70964 1.45347 -0.65028 -0.04734 -2.19809 1.94363 -2.16817 1.96427 -0.17720 2.03157 -0.11918 -2.26064 3.13867 -0.00142 -1.15471 1.98839 0.96397 -2.17611 1.24776 -1.87452 -3.01020 0.15071 -0.83186 2.32904 0.00467 2.12014 -2.02923 2.05001 -2.11770 0.01612 -2.09170 0.02377 2.15759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.011909 0.002300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657202e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 359 A 346 A 346 548 359 49 49 870.4274818108 23 23 23 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 -0.0241427802 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.250247 0.000000 4.346517 4.483201 0.000000 3.311647 2.249893 5.647998 0.000000 4.457001 3.776612 2.249919 5.127410 0.000000 1.454700 3.738248 4.616093 2.877123 3.982994 0.000000 1.443130 4.334384 3.056293 4.138041 3.467441 2.166617 0.000000 2.331015 2.360509 3.759305 2.429906 2.922676 1.540456 2.409779 0.000000 2.314215 2.969018 2.353383 3.465726 2.429782 2.400741 1.562447 1.560133 0.000000 2.335572 4.860800 4.673476 4.362716 3.841527 1.538537 2.394728 2.515017 2.987275 0.000000 2.329668 5.207985 3.642471 5.040587 3.469418 2.397550 1.537588 2.968989 2.560178 1.558128 0.000000 3.123813 1.348614 4.610269 1.214574 3.947440 2.554668 3.541784 1.508196 2.534334 3.868579 4.394941 0.000000 3.682894 3.556507 1.347788 4.696676 1.214124 3.582269 2.573189 2.587499 1.506019 3.673039 3.009482 3.585616 0.000000 2.089687 4.017546 5.648224 2.609303 4.914335 1.085872 3.161968 2.227799 3.359456 2.240492 3.370827 2.714280 4.586173 0.000000 2.086606 5.008290 3.046508 4.840449 4.098811 3.168182 1.086352 3.374198 2.233242 3.375028 2.240971 4.316852 3.041465 4.079260 0.000000 3.263472 2.561629 3.939374 3.116430 2.458257 2.196670 3.135034 1.091071 2.198005 2.654145 3.266695 2.108650 2.612124 2.792535 4.140643 0.000000 2.685811 2.789205 2.505544 3.348973 3.152588 3.092266 2.159605 2.206600 1.090825 3.949738 3.478103 2.547268 2.107772 3.892782 2.425246 2.981913 0.000000 2.783855 5.773552 5.659190 4.947658 4.906386 2.170216 3.133592 3.458074 3.981428 1.090205 2.204441 4.668377 4.732553 2.468823 3.973327 3.636532 4.872693 0.000000 3.279358 4.848012 4.826443 4.673895 3.498935 2.193656 3.165534 2.679300 3.341332 1.090598 2.224983 4.036838 3.685904 2.775381 4.184022 2.355432 4.383528 1.770929 0.000000 3.283064 5.400511 3.183774 5.650250 2.854565 3.181671 2.204221 3.341773 2.760156 2.227209 1.090780 4.819888 2.615265 4.196174 2.773866 3.360945 3.735170 2.965286 2.417062 0.000000 2.763670 6.208638 4.363345 5.832248 4.470167 3.127896 2.162394 3.960353 3.496172 2.205807 1.090250 5.319409 3.959891 3.954204 2.468151 4.324604 4.285680 2.358002 2.976293 1.765637 0.000000 4.894510 0.972455 5.295715 2.327315 4.715923 4.452961 5.128107 3.211502 3.828050 5.691495 6.089392 1.905145 4.470322 4.564484 5.734494 3.465265 3.474845 6.542816 5.714181 6.340477 7.056895 0.000000 5.234441 5.087138 0.972658 6.452727 2.327146 5.385539 3.908118 4.480882 3.205336 5.276879 4.244031 5.353489 1.903923 6.426174 3.914892 4.466717 3.424645 6.265094 5.279360 3.572072 4.937812 5.901443 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2781,1.7187,-1.0551;2.1054,-1.9073,.2008;-2.2513,-1.8101,-.8519;3.0539,.0592,-.3424;-1.5083,-1.6414,1.2651;.6861,1.5485,.3308;-.9386,.9474,-.9703;.7612,.0155,.4612;-.3722,-.4347,-.5118;-.536,2.0716,1.1054;-1.7039,1.6438,.167;2.0934,-.5662,.0594;-1.4054,-1.3498,.091;1.6228,2.0694,.5056;-1.4354,.9176,-1.936;.5534,-.3198,1.4785;.0331,-.9345,-1.3926;-.4809,3.1558,1.2051;-.6055,1.6338,2.1019;-2.4296,.9901,.6526;-2.2379,2.5084,-.2281;2.9695,-2.252,-.0825;-2.9202,-2.3778,-.432; 1.0221066 0.8174186 0.5604337 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= 346 RedAO= T EigKep= 2.61D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 359 359 359 359 359 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -687.267197708968 -687.267197709 1 6.846183015864e+02 -3.351387923093e+03 1.109089279585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324356140 LenY= 11324226818 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7093 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1825231069. 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= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.02D-14 1.39D-09 XBig12= 6.98D+01 2.49D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.02D-14 1.39D-09 XBig12= 1.41D+01 8.49D-01. 69 vectors produced by pass 2 Test12= 2.02D-14 1.39D-09 XBig12= 1.29D-01 2.96D-02. 69 vectors produced by pass 3 Test12= 2.02D-14 1.39D-09 XBig12= 4.74D-04 1.95D-03. 69 vectors produced by pass 4 Test12= 2.02D-14 1.39D-09 XBig12= 1.09D-06 8.09D-05. 57 vectors produced by pass 5 Test12= 2.02D-14 1.39D-09 XBig12= 2.14D-09 3.62D-06. 20 vectors produced by pass 6 Test12= 2.02D-14 1.39D-09 XBig12= 2.84D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.39D-09 XBig12= 3.81D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 425 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.083 8.080 145.071 -0.739 -3.197 137.547 146.594 11.534 143.598 -1.382 -6.408 145.900 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6545.200S Sun May 7 01:14:23 2023 -19.18100 -19.17909 -19.13890 -19.13361 -19.13208 -10.32527 -10.32300 -10.23514 -10.22855 -10.20507 -10.19927 -10.16879 -10.16764 -1.12419 -1.12198 -1.06286 -1.03720 -1.03512 -0.83141 -0.77426 -0.77096 -0.69493 -0.64877 -0.60471 -0.58362 -0.57037 -0.54146 -0.53082 -0.50999 -0.50641 -0.49257 -0.47813 -0.46019 -0.45135 -0.43485 -0.42215 -0.41186 -0.40399 -0.38688 -0.37304 -0.36141 -0.35174 -0.34501 -0.34259 -0.34046 -0.32476 -0.30541 -0.29871 -0.28171 -0.02724 -0.00984 0.00197 0.01745 0.02063 0.02999 0.03916 0.04558 0.04830 0.05205 0.05646 0.07221 0.08093 0.08604 0.09094 0.09455 0.09729 0.10466 0.11668 0.12279 0.12421 0.13085 0.13807 0.14194 0.14902 0.15439 0.16072 0.16546 0.16817 0.16941 0.17601 0.18036 0.18347 0.18607 0.18954 0.19767 0.20303 0.20346 0.20746 0.21680 0.22848 0.23039 0.23353 0.23786 0.24396 0.25261 0.25968 0.26700 0.27074 0.27819 0.28252 0.28730 0.28923 0.29588 0.29677 0.30195 0.30386 0.31296 0.32007 0.32784 0.32989 0.33296 0.33965 0.34197 0.35082 0.35768 0.36505 0.37018 0.37487 0.38527 0.39489 0.39884 0.41447 0.42255 0.43053 0.44558 0.48089 0.48536 0.49446 0.50472 0.51196 0.52969 0.55026 0.55373 0.56096 0.57686 0.58511 0.59472 0.61954 0.62335 0.63216 0.64729 0.65761 0.66544 0.67064 0.67852 0.68804 0.70293 0.70952 0.71921 0.72117 0.72969 0.73715 0.74564 0.75406 0.75733 0.77877 0.79166 0.81283 0.84524 0.84841 0.85673 0.88606 0.92135 0.94016 0.97562 0.99481 1.02734 1.03213 1.05378 1.06148 1.09780 1.12857 1.14249 1.14554 1.15611 1.16344 1.17793 1.19095 1.19431 1.21369 1.22392 1.23138 1.24243 1.26536 1.27294 1.28553 1.31299 1.32647 1.34637 1.36291 1.38408 1.41522 1.44547 1.45367 1.46148 1.49116 1.49493 1.50633 1.50833 1.51688 1.55681 1.56104 1.57014 1.57555 1.58423 1.60173 1.61211 1.63158 1.63644 1.65137 1.66717 1.68929 1.70535 1.72337 1.73429 1.75255 1.76737 1.78512 1.80554 1.81992 1.82627 1.84173 1.86307 1.87892 1.88487 1.90305 1.93192 1.94183 1.95075 1.95588 1.97447 1.99335 2.01567 2.03911 2.05888 2.07334 2.10133 2.11015 2.12040 2.16822 2.17876 2.20556 2.21245 2.24421 2.26388 2.30327 2.32615 2.37979 2.39702 2.47251 2.48701 2.51324 2.52214 2.53012 2.56591 2.58851 2.61051 2.62393 2.64644 2.67470 2.69747 2.72024 2.72699 2.76691 2.78928 2.79398 2.82688 2.83676 2.85696 2.87754 2.88791 2.89037 2.92152 2.93211 2.95653 2.98495 3.01028 3.02233 3.03860 3.04919 3.05110 3.06702 3.08995 3.11494 3.13467 3.15438 3.17635 3.18175 3.19025 3.23991 3.25180 3.27100 3.30978 3.34279 3.35856 3.37439 3.40605 3.44344 3.59727 3.59822 3.63449 3.68500 3.69423 3.81738 3.82747 3.87641 3.95475 3.96710 4.05028 4.06054 4.08379 4.09118 4.12229 4.16133 4.20730 4.28883 4.37342 4.49223 4.98725 4.99340 5.04686 5.06708 5.13368 5.17741 5.20515 5.39920 5.40871 5.45890 5.56279 5.60223 5.61101 5.84128 5.84316 23.77127 23.78191 23.84050 23.84327 23.90925 23.94786 23.97309 24.05867 49.86774 49.87261 49.94289 49.99541 50.00439 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 O O O O O C C C C C C C C H H H H H H H H H H -0.227326 -0.236019 -0.218216 -0.426758 -0.393636 0.238057 -0.500109 -0.319473 0.380928 -0.641644 -0.101262 0.250427 -0.066595 0.193777 0.207907 0.232002 0.229304 0.176876 0.178346 0.180433 0.179763 0.344473 0.338745 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.227326 0.108454 0.120530 -0.426758 -0.393636 0.431835 -0.292202 -0.087471 0.610232 -0.286422 0.258934 0.250427 -0.066595 0.00000 -1.28310514e+00 -7.58453415e-01 1.54684007e-01 1.49083360e+02 8.07977620e+00 1.45070681e+02 -7.39441275e-01 -3.19687428e+00 1.37547378e+02 -14.5516 -0.0006 -0.0003 0.0005 10.5521 13.6655 27.7257 33.7251 60.7233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6677 33.3836 60.4691 131.8111 152.7679 197.6828 250.9463 332.1217 346.7200 404.9283 455.8419 509.5572 542.3052 558.9477 623.4415 633.6026 657.4894 709.1330 732.9426 787.5248 816.5538 825.6208 858.9445 900.3821 911.5201 922.5124 947.4872 988.0922 1001.2516 1017.3510 1030.9727 1048.3983 1066.9722 1114.3781 1124.5994 1156.8732 1200.7403 1218.7264 1231.7020 1251.1135 1273.8237 1288.7938 1300.2448 1310.7885 1321.1991 1340.3270 1342.3581 1377.7439 1412.8693 1477.3605 1492.0079 1715.0055 1724.3927 3066.9322 3075.5463 3090.1741 3096.6983 3107.4962 3123.6609 3150.3604 3158.0750 3713.6767 3718.9269 10.4402 11.8920 4.6267 4.8403 5.4778 3.9519 2.9801 4.0796 6.4296 4.6213 3.6731 2.5271 1.2689 1.5523 4.2360 4.2685 4.5540 4.2712 5.3652 3.5471 5.0975 1.8316 2.3723 4.2811 2.6331 4.5243 3.1505 3.2165 3.3595 3.1010 2.5923 3.2558 1.7745 2.2395 2.3682 1.1888 1.3397 1.2880 1.3901 1.4003 1.3196 1.3208 1.3656 1.4488 1.5737 1.5176 1.5245 1.9070 1.8632 1.0839 1.1030 10.0166 9.8552 1.0596 1.0610 1.0854 1.0840 1.1081 1.1075 1.0898 1.0920 1.0650 1.0649 0.0044 0.0078 0.0100 0.0495 0.0753 0.0910 0.1106 0.2651 0.4554 0.4465 0.4497 0.3866 0.2199 0.2857 0.9701 1.0096 1.1599 1.2655 1.6981 1.2962 2.0025 0.7356 1.0312 2.0449 1.2890 2.2685 1.6664 1.8502 1.9843 1.8910 1.6234 2.1085 1.1902 1.6386 1.7646 0.9374 1.1380 1.1271 1.2425 1.2914 1.2615 1.2926 1.3602 1.4667 1.6185 1.6063 1.6185 2.1327 2.1913 1.3938 1.4466 17.3580 17.2658 5.8721 5.9128 6.1065 6.1248 6.3046 6.3667 6.3728 6.4169 8.6536 8.6772 3.5425 2.9284 0.9125 2.6128 3.5249 0.2309 2.5740 3.8569 5.4375 4.1701 8.0008 7.9631 188.7191 259.2293 61.1893 54.6533 22.8347 52.1645 23.4785 21.2045 31.1142 23.2827 72.3356 36.1624 35.1106 53.7718 5.9172 44.5978 45.7185 34.7118 104.0723 183.4215 35.1175 429.9078 393.3535 44.2991 52.0766 37.9350 24.4759 9.5394 22.1397 5.0813 12.9435 6.2010 13.1731 26.8414 14.7599 47.8340 87.9170 4.0688 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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) 0 1-A -687.2671977 3.511E-9 1.898E-5 0.1810253 0.1922485 -687.0749492 -687.074005 -687.1253182 1.2346707,3.7242994,-4.9589701,4.5350659,5.7295481,-7.1514101 C01 [X(C8H10O5)] 1.3294591 -0.6445191 -0.250342 -1.0226619 0.1654936 0.0670921 0.1558815 -0.9248183 -0.1221179 0.0250681 -0.1144045 -1.0834886 -0.6353194 -0.1906726 0.0026511 0.0744899 -1.9185052 -0.2522344 0.0584821 -0.0813371 -0.5165459 -1.3106502 0.4287649 -0.7354461 0.4282789 -0.7178308 0.3520124 -0.4283544 0.1764297 -1.046999 -1.5641479 0.4853826 0.4068084 0.1814887 -1.1012507 -0.1504612 0.4898742 -0.2717708 -0.6761883 -0.822618 0.2781418 0.1337333 0.1707584 -0.6992689 -0.3184425 -0.117051 -0.2669424 -1.79571 0.4041886 0.0567585 0.0596638 0.1014093 0.5776563 0.0185828 0.1274628 0.0286808 0.7765964 0.6373284 -0.0626596 -0.0674909 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.329,1.6899,1.1519;-1.9244,-2.0446,-.1022;2.4648,-1.6091,.7006;-2.9969,-.178,.5519;1.5853,-1.4515,-1.3643;-.8038,1.52,-.2126;.9397,1.0253,.9748;-.7604,-.0103,-.3832;.4622,-.3877,.5094;.3229,2.1622,-1.0405;1.5759,1.8108,-.1837;-2.014,-.711,.0774;1.5291,-1.1983,-.1783;-1.7887,1.9649,-.3179;1.494,1.0136,1.909;-.587,-.3021,-1.4201;.1526,-.941,1.3971;.1732,3.2401,-1.1052;.3684,1.7562,-2.0517;2.3225,1.2321,-.7292;2.0599,2.7071,.205;-2.7389,-2.4671,.2201;3.1517,-2.1084,.2264; Gaussian 16 7-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C8H10O5)] 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.329,1.6899,1.1519;-1.9244,-2.0446,-.1022;2.4648,-1.6091,.7006;-2.9969,-.178,.5519;1.5853,-1.4515,-1.3643;-.8038,1.52,-.2126;.9397,1.0253,.9748;-.7604,-.0103,-.3832;.4622,-.3877,.5094;.3229,2.1622,-1.0405;1.5759,1.8108,-.1837;-2.014,-.711,.0774;1.5291,-1.1983,-.1783;-1.7887,1.9649,-.3179;1.494,1.0136,1.909;-.587,-.3021,-1.4201;.1526,-.941,1.3971;.1732,3.2401,-1.1052;.3684,1.7562,-2.0517;2.3225,1.2321,-.7292;2.0599,2.7071,.205;-2.7389,-2.4671,.2201;3.1517,-2.1084,.2264; oldchk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/water/ #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 endothall CONF2 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 359 A 346 A 346 548 359 49 49 870.4274818108 23 23 23 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 -0.0241427802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.250247 0.000000 4.346517 4.483201 0.000000 3.311647 2.249893 5.647998 0.000000 4.457001 3.776612 2.249919 5.127410 0.000000 1.454700 3.738248 4.616093 2.877123 3.982994 0.000000 1.443130 4.334384 3.056293 4.138041 3.467441 2.166617 0.000000 2.331015 2.360509 3.759305 2.429906 2.922676 1.540456 2.409779 0.000000 2.314215 2.969018 2.353383 3.465726 2.429782 2.400741 1.562447 1.560133 0.000000 2.335572 4.860800 4.673476 4.362716 3.841527 1.538537 2.394728 2.515017 2.987275 0.000000 2.329668 5.207985 3.642471 5.040587 3.469418 2.397550 1.537588 2.968989 2.560178 1.558128 0.000000 3.123813 1.348614 4.610269 1.214574 3.947440 2.554668 3.541784 1.508196 2.534334 3.868579 4.394941 0.000000 3.682894 3.556507 1.347788 4.696676 1.214124 3.582269 2.573189 2.587499 1.506019 3.673039 3.009482 3.585616 0.000000 2.089687 4.017546 5.648224 2.609303 4.914335 1.085872 3.161968 2.227799 3.359456 2.240492 3.370827 2.714280 4.586173 0.000000 2.086606 5.008290 3.046508 4.840449 4.098811 3.168182 1.086352 3.374198 2.233242 3.375028 2.240971 4.316852 3.041465 4.079260 0.000000 3.263472 2.561629 3.939374 3.116430 2.458257 2.196670 3.135034 1.091071 2.198005 2.654145 3.266695 2.108650 2.612124 2.792535 4.140643 0.000000 2.685811 2.789205 2.505544 3.348973 3.152588 3.092266 2.159605 2.206600 1.090825 3.949738 3.478103 2.547268 2.107772 3.892782 2.425246 2.981913 0.000000 2.783855 5.773552 5.659190 4.947658 4.906386 2.170216 3.133592 3.458074 3.981428 1.090205 2.204441 4.668377 4.732553 2.468823 3.973327 3.636532 4.872693 0.000000 3.279358 4.848012 4.826443 4.673895 3.498935 2.193656 3.165534 2.679300 3.341332 1.090598 2.224983 4.036838 3.685904 2.775381 4.184022 2.355432 4.383528 1.770929 0.000000 3.283064 5.400511 3.183774 5.650250 2.854565 3.181671 2.204221 3.341773 2.760156 2.227209 1.090780 4.819888 2.615265 4.196174 2.773866 3.360945 3.735170 2.965286 2.417062 0.000000 2.763670 6.208638 4.363345 5.832248 4.470167 3.127896 2.162394 3.960353 3.496172 2.205807 1.090250 5.319409 3.959891 3.954204 2.468151 4.324604 4.285680 2.358002 2.976293 1.765637 0.000000 4.894510 0.972455 5.295715 2.327315 4.715923 4.452961 5.128107 3.211502 3.828050 5.691495 6.089392 1.905145 4.470322 4.564484 5.734494 3.465265 3.474845 6.542816 5.714181 6.340477 7.056895 0.000000 5.234441 5.087138 0.972658 6.452727 2.327146 5.385539 3.908118 4.480882 3.205336 5.276879 4.244031 5.353489 1.903923 6.426174 3.914892 4.466717 3.424645 6.265094 5.279360 3.572072 4.937812 5.901443 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2781,1.7187,-1.0551;2.1054,-1.9073,.2008;-2.2513,-1.8101,-.8519;3.0539,.0592,-.3424;-1.5083,-1.6414,1.2651;.6861,1.5485,.3308;-.9386,.9474,-.9703;.7612,.0155,.4612;-.3722,-.4347,-.5118;-.536,2.0716,1.1054;-1.7039,1.6438,.167;2.0934,-.5662,.0594;-1.4054,-1.3498,.091;1.6228,2.0694,.5056;-1.4354,.9176,-1.936;.5534,-.3198,1.4785;.0331,-.9345,-1.3926;-.4809,3.1558,1.2051;-.6055,1.6338,2.1019;-2.4296,.9901,.6526;-2.2379,2.5084,-.2281;2.9695,-2.252,-.0825;-2.9202,-2.3778,-.432; 1.0221066 0.8174186 0.5604337 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= 346 RedAO= T EigKep= 2.61D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 359 359 359 359 359 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -687.267197708951 -687.267197709 1 6.846183036106e+02 -3.351387924273e+03 1.109089278741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324356140 LenY= 11324226818 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. PT81S Sun May 7 01:14:34 2023 -19.18100 -19.17909 -19.13890 -19.13361 -19.13208 -10.32527 -10.32300 -10.23514 -10.22855 -10.20507 -10.19927 -10.16879 -10.16764 -1.12419 -1.12198 -1.06286 -1.03720 -1.03512 -0.83141 -0.77426 -0.77096 -0.69493 -0.64877 -0.60471 -0.58362 -0.57037 -0.54146 -0.53082 -0.50999 -0.50641 -0.49257 -0.47813 -0.46019 -0.45135 -0.43485 -0.42215 -0.41186 -0.40399 -0.38688 -0.37304 -0.36141 -0.35174 -0.34501 -0.34259 -0.34046 -0.32476 -0.30541 -0.29871 -0.28171 -0.02724 -0.00984 0.00197 0.01745 0.02063 0.02999 0.03916 0.04558 0.04830 0.05205 0.05646 0.07221 0.08093 0.08604 0.09094 0.09455 0.09729 0.10466 0.11668 0.12279 0.12421 0.13085 0.13807 0.14194 0.14902 0.15439 0.16072 0.16546 0.16817 0.16941 0.17601 0.18036 0.18347 0.18607 0.18954 0.19767 0.20303 0.20346 0.20746 0.21680 0.22848 0.23039 0.23353 0.23786 0.24396 0.25261 0.25968 0.26700 0.27074 0.27819 0.28252 0.28730 0.28923 0.29588 0.29677 0.30195 0.30386 0.31296 0.32007 0.32784 0.32989 0.33296 0.33965 0.34197 0.35082 0.35768 0.36505 0.37018 0.37487 0.38527 0.39489 0.39884 0.41447 0.42255 0.43053 0.44558 0.48089 0.48536 0.49446 0.50472 0.51196 0.52969 0.55026 0.55373 0.56096 0.57686 0.58511 0.59472 0.61954 0.62335 0.63216 0.64729 0.65761 0.66544 0.67064 0.67852 0.68804 0.70293 0.70952 0.71921 0.72117 0.72969 0.73715 0.74564 0.75406 0.75733 0.77877 0.79166 0.81283 0.84524 0.84841 0.85673 0.88606 0.92135 0.94016 0.97562 0.99481 1.02734 1.03213 1.05378 1.06148 1.09780 1.12857 1.14249 1.14554 1.15611 1.16344 1.17793 1.19095 1.19431 1.21369 1.22392 1.23138 1.24243 1.26536 1.27294 1.28553 1.31299 1.32647 1.34637 1.36291 1.38408 1.41522 1.44547 1.45367 1.46148 1.49116 1.49493 1.50633 1.50833 1.51688 1.55681 1.56104 1.57014 1.57555 1.58423 1.60173 1.61211 1.63158 1.63644 1.65137 1.66717 1.68929 1.70535 1.72337 1.73429 1.75255 1.76737 1.78512 1.80554 1.81992 1.82627 1.84173 1.86307 1.87892 1.88487 1.90305 1.93192 1.94183 1.95075 1.95588 1.97447 1.99335 2.01567 2.03911 2.05888 2.07334 2.10133 2.11015 2.12040 2.16822 2.17876 2.20556 2.21245 2.24421 2.26388 2.30327 2.32615 2.37979 2.39702 2.47251 2.48701 2.51324 2.52214 2.53012 2.56591 2.58851 2.61051 2.62393 2.64644 2.67470 2.69747 2.72024 2.72699 2.76691 2.78928 2.79398 2.82688 2.83676 2.85696 2.87754 2.88791 2.89037 2.92152 2.93211 2.95653 2.98495 3.01028 3.02233 3.03860 3.04919 3.05110 3.06702 3.08995 3.11494 3.13467 3.15438 3.17635 3.18175 3.19025 3.23991 3.25180 3.27100 3.30978 3.34279 3.35856 3.37439 3.40605 3.44344 3.59727 3.59822 3.63449 3.68500 3.69423 3.81738 3.82747 3.87641 3.95475 3.96710 4.05028 4.06054 4.08379 4.09118 4.12229 4.16133 4.20730 4.28883 4.37342 4.49223 4.98725 4.99340 5.04686 5.06708 5.13368 5.17741 5.20515 5.39920 5.40871 5.45890 5.56279 5.60223 5.61101 5.84128 5.84316 23.77127 23.78191 23.84050 23.84327 23.90925 23.94786 23.97309 24.05867 49.86774 49.87261 49.94289 49.99541 50.00439 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 O O O O O C C C C C C C C H H H H H H H H H H -0.227327 -0.236019 -0.218216 -0.426757 -0.393636 0.238057 -0.500109 -0.319473 0.380928 -0.641644 -0.101262 0.250427 -0.066594 0.193777 0.207907 0.232002 0.229304 0.176876 0.178346 0.180433 0.179763 0.344473 0.338745 -0.00000 -3.2613 -1.9278 0.3932 3.8088 -73.2522 -71.7516 -80.3983 -7.0846 7.1621 10.1221 1.8819 3.3824 -5.2643 -7.0846 7.1621 10.1221 -44.3736 -30.2990 -5.6417 0.4303 -49.6543 1.5469 7.1395 1.8129 -2.0922 2.7713 -1246.8015 -963.6983 -347.5373 -25.0340 38.0098 6.0671 42.0054 16.1432 8.6844 -250.1540 -288.9123 -258.6752 18.6836 14.6714 -22.2147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-07T00:00:00.000 0 Wavefunction endothall CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-687.2671977 RMSD=4.508e-09 Dipole=1.3294592,-0.6445194,-0.2503424 Quadrupole=1.2346736,3.7242975,-4.9589711,4.5350679,5.7295465,-7.1514116 PG=C01 [X(C8H10O5)] 0 -0.3289978473 1.6899296266 1.1519384481 0 -1.9244373557 -2.0445548298 -0.1021730143 0 2.4647613509 -1.6090659385 0.7005561898 0 -2.9969130796 -0.178015715 0.5519278432 0 1.5852699902 -1.4515294668 -1.3643435005 0 -0.8037506779 1.5200450075 -0.2125760572 0 0.9396613367 1.0252775151 0.9748366837 0 -0.7604299928 -0.0103196788 -0.383199965 0 0.4621997482 -0.3877477717 0.5094018476 0 0.3228574049 2.1621666247 -1.0405431769 0 1.5759267514 1.8108188672 -0.1837268198 0 -2.0140470058 -0.7109636188 0.0774479029 0 1.5290823826 -1.1982938052 -0.1782525702 0 -1.7887025879 1.9648974275 -0.317907657 0 1.4939934649 1.0136006434 1.9090420934 0 -0.5869898854 -0.3020935819 -1.4201291449 0 0.1525697549 -0.9409590407 1.3970876092 0 0.1732133888 3.240117048 -1.1051732485 0 0.3683893768 1.7561575823 -2.0517240895 0 2.32246263 1.232062085 -0.7291853524 0 2.0598541461 2.7071003008 0.2050383905 0 -2.7388565443 -2.4670581398 0.2201326233 0 3.1516774396 -2.1084427642 0.2263918686 Gaussian 16 7-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C8H10O5)] 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.329,1.6899,1.1519;-1.9244,-2.0446,-.1022;2.4648,-1.6091,.7006;-2.9969,-.178,.5519;1.5853,-1.4515,-1.3643;-.8038,1.52,-.2126;.9397,1.0253,.9748;-.7604,-.0103,-.3832;.4622,-.3877,.5094;.3229,2.1622,-1.0405;1.5759,1.8108,-.1837;-2.014,-.711,.0774;1.5291,-1.1983,-.1783;-1.7887,1.9649,-.3179;1.494,1.0136,1.909;-.587,-.3021,-1.4201;.1526,-.941,1.3971;.1732,3.2401,-1.1052;.3684,1.7562,-2.0517;2.3225,1.2321,-.7292;2.0599,2.7071,.205;-2.7389,-2.4671,.2201;3.1517,-2.1084,.2264; oldchk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/water/ #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 endothall CONF2 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 359 A 346 A 346 548 359 49 49 870.4274818108 23 23 23 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 -0.0241427802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.250247 0.000000 4.346517 4.483201 0.000000 3.311647 2.249893 5.647998 0.000000 4.457001 3.776612 2.249919 5.127410 0.000000 1.454700 3.738248 4.616093 2.877123 3.982994 0.000000 1.443130 4.334384 3.056293 4.138041 3.467441 2.166617 0.000000 2.331015 2.360509 3.759305 2.429906 2.922676 1.540456 2.409779 0.000000 2.314215 2.969018 2.353383 3.465726 2.429782 2.400741 1.562447 1.560133 0.000000 2.335572 4.860800 4.673476 4.362716 3.841527 1.538537 2.394728 2.515017 2.987275 0.000000 2.329668 5.207985 3.642471 5.040587 3.469418 2.397550 1.537588 2.968989 2.560178 1.558128 0.000000 3.123813 1.348614 4.610269 1.214574 3.947440 2.554668 3.541784 1.508196 2.534334 3.868579 4.394941 0.000000 3.682894 3.556507 1.347788 4.696676 1.214124 3.582269 2.573189 2.587499 1.506019 3.673039 3.009482 3.585616 0.000000 2.089687 4.017546 5.648224 2.609303 4.914335 1.085872 3.161968 2.227799 3.359456 2.240492 3.370827 2.714280 4.586173 0.000000 2.086606 5.008290 3.046508 4.840449 4.098811 3.168182 1.086352 3.374198 2.233242 3.375028 2.240971 4.316852 3.041465 4.079260 0.000000 3.263472 2.561629 3.939374 3.116430 2.458257 2.196670 3.135034 1.091071 2.198005 2.654145 3.266695 2.108650 2.612124 2.792535 4.140643 0.000000 2.685811 2.789205 2.505544 3.348973 3.152588 3.092266 2.159605 2.206600 1.090825 3.949738 3.478103 2.547268 2.107772 3.892782 2.425246 2.981913 0.000000 2.783855 5.773552 5.659190 4.947658 4.906386 2.170216 3.133592 3.458074 3.981428 1.090205 2.204441 4.668377 4.732553 2.468823 3.973327 3.636532 4.872693 0.000000 3.279358 4.848012 4.826443 4.673895 3.498935 2.193656 3.165534 2.679300 3.341332 1.090598 2.224983 4.036838 3.685904 2.775381 4.184022 2.355432 4.383528 1.770929 0.000000 3.283064 5.400511 3.183774 5.650250 2.854565 3.181671 2.204221 3.341773 2.760156 2.227209 1.090780 4.819888 2.615265 4.196174 2.773866 3.360945 3.735170 2.965286 2.417062 0.000000 2.763670 6.208638 4.363345 5.832248 4.470167 3.127896 2.162394 3.960353 3.496172 2.205807 1.090250 5.319409 3.959891 3.954204 2.468151 4.324604 4.285680 2.358002 2.976293 1.765637 0.000000 4.894510 0.972455 5.295715 2.327315 4.715923 4.452961 5.128107 3.211502 3.828050 5.691495 6.089392 1.905145 4.470322 4.564484 5.734494 3.465265 3.474845 6.542816 5.714181 6.340477 7.056895 0.000000 5.234441 5.087138 0.972658 6.452727 2.327146 5.385539 3.908118 4.480882 3.205336 5.276879 4.244031 5.353489 1.903923 6.426174 3.914892 4.466717 3.424645 6.265094 5.279360 3.572072 4.937812 5.901443 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2781,1.7187,-1.0551;2.1054,-1.9073,.2008;-2.2513,-1.8101,-.8519;3.0539,.0592,-.3424;-1.5083,-1.6414,1.2651;.6861,1.5485,.3308;-.9386,.9474,-.9703;.7612,.0155,.4612;-.3722,-.4347,-.5118;-.536,2.0716,1.1054;-1.7039,1.6438,.167;2.0934,-.5662,.0594;-1.4054,-1.3498,.091;1.6228,2.0694,.5056;-1.4354,.9176,-1.936;.5534,-.3198,1.4785;.0331,-.9345,-1.3926;-.4809,3.1558,1.2051;-.6055,1.6338,2.1019;-2.4296,.9901,.6526;-2.2379,2.5084,-.2281;2.9695,-2.252,-.0825;-2.9202,-2.3778,-.432; 1.0221066 0.8174186 0.5604337 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= 346 RedAO= T EigKep= 2.61D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 359 359 359 359 359 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -687.267197708951 -687.267197709 1 6.846183036106e+02 -3.351387924273e+03 1.109089278741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324356140 LenY= 11324226818 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 5.7190 216.79 0.0042 0.000 47 50 -0.41593 47 51 -0.22654 49 50 0.49130 49 51 0.14205 -687.057028698 2 Singlet-A 5.8360 212.45 0.0011 0.000 48 50 0.53455 48 51 -0.42513 3 Singlet-A 6.1918 200.24 0.0060 0.000 47 50 0.39489 47 51 0.15859 49 50 0.49737 49 51 -0.24659 4 Singlet-A 6.5584 189.05 0.0228 0.000 47 50 0.26045 49 51 0.63971 5 Singlet-A 6.8638 180.63 0.0087 0.000 46 50 -0.17931 48 50 0.44896 48 51 0.50719 6 Singlet-A 6.9380 178.70 0.0240 0.000 49 52 0.67762 49 54 0.13754 7 Singlet-A 7.1299 173.89 0.0131 0.000 46 50 0.11187 47 50 -0.29840 47 51 0.60995 8 Singlet-A 7.2112 171.93 0.0007 0.000 46 50 0.65440 47 51 -0.11895 48 51 0.20175 9 Singlet-A 7.3486 168.72 0.0597 0.000 48 52 0.63267 48 53 0.25028 10 Singlet-A 7.4116 167.28 0.0244 0.000 45 50 0.10779 47 52 0.34532 47 53 -0.11971 49 53 0.38840 49 54 0.39681 PT3469.700S Sun May 7 01:22:17 2023 -19.18100 -19.17909 -19.13890 -19.13361 -19.13208 -10.32527 -10.32300 -10.23514 -10.22855 -10.20507 -10.19927 -10.16879 -10.16764 -1.12419 -1.12198 -1.06286 -1.03720 -1.03512 -0.83141 -0.77426 -0.77096 -0.69493 -0.64877 -0.60471 -0.58362 -0.57037 -0.54146 -0.53082 -0.50999 -0.50641 -0.49257 -0.47813 -0.46019 -0.45135 -0.43485 -0.42215 -0.41186 -0.40399 -0.38688 -0.37304 -0.36141 -0.35174 -0.34501 -0.34259 -0.34046 -0.32476 -0.30541 -0.29871 -0.28171 -0.02724 -0.00984 0.00197 0.01745 0.02063 0.02999 0.03916 0.04558 0.04830 0.05205 0.05646 0.07221 0.08093 0.08604 0.09094 0.09455 0.09729 0.10466 0.11668 0.12279 0.12421 0.13085 0.13807 0.14194 0.14902 0.15439 0.16072 0.16546 0.16817 0.16941 0.17601 0.18036 0.18347 0.18607 0.18954 0.19767 0.20303 0.20346 0.20746 0.21680 0.22848 0.23039 0.23353 0.23786 0.24396 0.25261 0.25968 0.26700 0.27074 0.27819 0.28252 0.28730 0.28923 0.29588 0.29677 0.30195 0.30386 0.31296 0.32007 0.32784 0.32989 0.33296 0.33965 0.34197 0.35082 0.35768 0.36505 0.37018 0.37487 0.38527 0.39489 0.39884 0.41447 0.42255 0.43053 0.44558 0.48089 0.48536 0.49446 0.50472 0.51196 0.52969 0.55026 0.55373 0.56096 0.57686 0.58511 0.59472 0.61954 0.62335 0.63216 0.64729 0.65761 0.66544 0.67064 0.67852 0.68804 0.70293 0.70952 0.71921 0.72117 0.72969 0.73715 0.74564 0.75406 0.75733 0.77877 0.79166 0.81283 0.84524 0.84841 0.85673 0.88606 0.92135 0.94016 0.97562 0.99481 1.02734 1.03213 1.05378 1.06148 1.09780 1.12857 1.14249 1.14554 1.15611 1.16344 1.17793 1.19095 1.19431 1.21369 1.22392 1.23138 1.24243 1.26536 1.27294 1.28553 1.31299 1.32647 1.34637 1.36291 1.38408 1.41522 1.44547 1.45367 1.46148 1.49116 1.49493 1.50633 1.50833 1.51688 1.55681 1.56104 1.57014 1.57555 1.58423 1.60173 1.61211 1.63158 1.63644 1.65137 1.66717 1.68929 1.70535 1.72337 1.73429 1.75255 1.76737 1.78512 1.80554 1.81992 1.82627 1.84173 1.86307 1.87892 1.88487 1.90305 1.93192 1.94183 1.95075 1.95588 1.97447 1.99335 2.01567 2.03911 2.05888 2.07334 2.10133 2.11015 2.12040 2.16822 2.17876 2.20556 2.21245 2.24421 2.26388 2.30327 2.32615 2.37979 2.39702 2.47251 2.48701 2.51324 2.52214 2.53012 2.56591 2.58851 2.61051 2.62393 2.64644 2.67470 2.69747 2.72024 2.72699 2.76691 2.78928 2.79398 2.82688 2.83676 2.85696 2.87754 2.88791 2.89037 2.92152 2.93211 2.95653 2.98495 3.01028 3.02233 3.03860 3.04919 3.05110 3.06702 3.08995 3.11494 3.13467 3.15438 3.17635 3.18175 3.19025 3.23991 3.25180 3.27100 3.30978 3.34279 3.35856 3.37439 3.40605 3.44344 3.59727 3.59822 3.63449 3.68500 3.69423 3.81738 3.82747 3.87641 3.95475 3.96710 4.05028 4.06054 4.08379 4.09118 4.12229 4.16133 4.20730 4.28883 4.37342 4.49223 4.98725 4.99340 5.04686 5.06708 5.13368 5.17741 5.20515 5.39920 5.40871 5.45890 5.56279 5.60223 5.61101 5.84128 5.84316 23.77127 23.78191 23.84050 23.84327 23.90925 23.94786 23.97309 24.05867 49.86774 49.87261 49.94289 49.99541 50.00439 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 O O O O O C C C C C C C C H H H H H H H H H H -0.227327 -0.236019 -0.218216 -0.426757 -0.393636 0.238057 -0.500109 -0.319473 0.380928 -0.641644 -0.101262 0.250427 -0.066594 0.193777 0.207907 0.232002 0.229304 0.176876 0.178346 0.180433 0.179763 0.344473 0.338745 -0.00000 -3.2613 -1.9278 0.3932 3.8088 -73.2522 -71.7516 -80.3983 -7.0846 7.1621 10.1221 1.8819 3.3824 -5.2643 -7.0846 7.1621 10.1221 -44.3736 -30.2990 -5.6417 0.4303 -49.6543 1.5469 7.1395 1.8129 -2.0922 2.7713 -1246.8015 -963.6983 -347.5373 -25.0340 38.0098 6.0671 42.0054 16.1432 8.6844 -250.1540 -288.9123 -258.6752 18.6836 14.6714 -22.2147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-07T00:00:00.000 0 Electronic spectrum endothall CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-687.2671977 RMSD=4.630e-09 PG=C01 [X(C8H10O5)] 0 -0.3289978473 1.6899296266 1.1519384481 0 -1.9244373557 -2.0445548298 -0.1021730143 0 2.4647613509 -1.6090659385 0.7005561898 0 -2.9969130796 -0.178015715 0.5519278432 0 1.5852699902 -1.4515294668 -1.3643435005 0 -0.8037506779 1.5200450075 -0.2125760572 0 0.9396613367 1.0252775151 0.9748366837 0 -0.7604299928 -0.0103196788 -0.383199965 0 0.4621997482 -0.3877477717 0.5094018476 0 0.3228574049 2.1621666247 -1.0405431769 0 1.5759267514 1.8108188672 -0.1837268198 0 -2.0140470058 -0.7109636188 0.0774479029 0 1.5290823826 -1.1982938052 -0.1782525702 0 -1.7887025879 1.9648974275 -0.317907657 0 1.4939934649 1.0136006434 1.9090420934 0 -0.5869898854 -0.3020935819 -1.4201291449 0 0.1525697549 -0.9409590407 1.3970876092 0 0.1732133888 3.240117048 -1.1051732485 0 0.3683893768 1.7561575823 -2.0517240895 0 2.32246263 1.232062085 -0.7291853524 0 2.0598541461 2.7071003008 0.2050383905 0 -2.7388565443 -2.4670581398 0.2201326233 0 3.1516774396 -2.1084427642 0.2263918686 Gaussian 16 7-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C8H10O5)] 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.329,1.6899,1.1519;-1.9244,-2.0446,-.1022;2.4648,-1.6091,.7006;-2.9969,-.178,.5519;1.5853,-1.4515,-1.3643;-.8038,1.52,-.2126;.9397,1.0253,.9748;-.7604,-.0103,-.3832;.4622,-.3877,.5094;.3229,2.1622,-1.0405;1.5759,1.8108,-.1837;-2.014,-.711,.0774;1.5291,-1.1983,-.1783;-1.7887,1.9649,-.3179;1.494,1.0136,1.909;-.587,-.3021,-1.4201;.1526,-.941,1.3971;.1732,3.2401,-1.1052;.3684,1.7562,-2.0517;2.3225,1.2321,-.7292;2.0599,2.7071,.205;-2.7389,-2.4671,.2201;3.1517,-2.1084,.2264; oldchk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/water/ #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 endothall CONF2 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 675 A 597 A 597 864 675 49 49 870.4274818108 23 23 23 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 -0.0241427802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.250247 0.000000 4.346517 4.483201 0.000000 3.311647 2.249893 5.647998 0.000000 4.457001 3.776612 2.249919 5.127410 0.000000 1.454700 3.738248 4.616093 2.877123 3.982994 0.000000 1.443130 4.334384 3.056293 4.138041 3.467441 2.166617 0.000000 2.331015 2.360509 3.759305 2.429906 2.922676 1.540456 2.409779 0.000000 2.314215 2.969018 2.353383 3.465726 2.429782 2.400741 1.562447 1.560133 0.000000 2.335572 4.860800 4.673476 4.362716 3.841527 1.538537 2.394728 2.515017 2.987275 0.000000 2.329668 5.207985 3.642471 5.040587 3.469418 2.397550 1.537588 2.968989 2.560178 1.558128 0.000000 3.123813 1.348614 4.610269 1.214574 3.947440 2.554668 3.541784 1.508196 2.534334 3.868579 4.394941 0.000000 3.682894 3.556507 1.347788 4.696676 1.214124 3.582269 2.573189 2.587499 1.506019 3.673039 3.009482 3.585616 0.000000 2.089687 4.017546 5.648224 2.609303 4.914335 1.085872 3.161968 2.227799 3.359456 2.240492 3.370827 2.714280 4.586173 0.000000 2.086606 5.008290 3.046508 4.840449 4.098811 3.168182 1.086352 3.374198 2.233242 3.375028 2.240971 4.316852 3.041465 4.079260 0.000000 3.263472 2.561629 3.939374 3.116430 2.458257 2.196670 3.135034 1.091071 2.198005 2.654145 3.266695 2.108650 2.612124 2.792535 4.140643 0.000000 2.685811 2.789205 2.505544 3.348973 3.152588 3.092266 2.159605 2.206600 1.090825 3.949738 3.478103 2.547268 2.107772 3.892782 2.425246 2.981913 0.000000 2.783855 5.773552 5.659190 4.947658 4.906386 2.170216 3.133592 3.458074 3.981428 1.090205 2.204441 4.668377 4.732553 2.468823 3.973327 3.636532 4.872693 0.000000 3.279358 4.848012 4.826443 4.673895 3.498935 2.193656 3.165534 2.679300 3.341332 1.090598 2.224983 4.036838 3.685904 2.775381 4.184022 2.355432 4.383528 1.770929 0.000000 3.283064 5.400511 3.183774 5.650250 2.854565 3.181671 2.204221 3.341773 2.760156 2.227209 1.090780 4.819888 2.615265 4.196174 2.773866 3.360945 3.735170 2.965286 2.417062 0.000000 2.763670 6.208638 4.363345 5.832248 4.470167 3.127896 2.162394 3.960353 3.496172 2.205807 1.090250 5.319409 3.959891 3.954204 2.468151 4.324604 4.285680 2.358002 2.976293 1.765637 0.000000 4.894510 0.972455 5.295715 2.327315 4.715923 4.452961 5.128107 3.211502 3.828050 5.691495 6.089392 1.905145 4.470322 4.564484 5.734494 3.465265 3.474845 6.542816 5.714181 6.340477 7.056895 0.000000 5.234441 5.087138 0.972658 6.452727 2.327146 5.385539 3.908118 4.480882 3.205336 5.276879 4.244031 5.353489 1.903923 6.426174 3.914892 4.466717 3.424645 6.265094 5.279360 3.572072 4.937812 5.901443 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;1;2;3;4;5;14;15;16;17;18;19;20;21;22;23/rA:23nO0O0O0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2781,1.7187,-1.0551;2.1054,-1.9073,.2008;-2.2513,-1.8101,-.8519;3.0539,.0592,-.3424;-1.5083,-1.6414,1.2651;.6861,1.5485,.3308;-.9386,.9474,-.9703;.7612,.0155,.4612;-.3722,-.4347,-.5118;-.536,2.0716,1.1054;-1.7039,1.6438,.167;2.0934,-.5662,.0594;-1.4054,-1.3498,.091;1.6228,2.0694,.5056;-1.4354,.9176,-1.936;.5534,-.3198,1.4785;.0331,-.9345,-1.3926;-.4809,3.1558,1.2051;-.6055,1.6338,2.1019;-2.4296,.9901,.6526;-2.2379,2.5084,-.2281;2.9695,-2.252,-.0825;-2.9202,-2.3778,-.432; 1.0221066 0.8174186 0.5604337 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= 597 RedAO= T EigKep= 1.52D-06 NBF= 597 NBsUse= 597 1.00D-06 EigRej= -1.00D+00 NBFU= 597 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= 675 675 675 675 675 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -687.270005013279 -687.309962039510 -0.039957026231 -687.309961444664 0.000000594846 -687.310213799222 -0.000252354558 -687.310234003380 -0.000020204158 -687.310236393411 -0.000002390031 -687.310236620362 -0.000000226951 -687.310236652716 -0.000000032354 -687.310236653865 -0.000000001149 -687.310236653911 -0.000000000046 -687.310236653972 -0.000000000061 -687.310236654 11 6.844065108746e+02 -3.351447245599e+03 1.109317353858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323697928 LenY= 11323241628 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. PT3420.200S Sun May 7 01:29:36 2023 -19.18005 -19.17821 -19.13825 -19.13152 -19.13011 -10.32169 -10.31953 -10.23303 -10.22641 -10.20290 -10.19703 -10.16728 -10.16613 -1.12014 -1.11797 -1.05903 -1.03341 -1.03138 -0.82922 -0.77259 -0.76880 -0.69263 -0.64623 -0.60292 -0.58192 -0.56822 -0.53955 -0.52892 -0.50818 -0.50461 -0.49123 -0.47642 -0.45879 -0.45001 -0.43366 -0.42060 -0.41060 -0.40239 -0.38527 -0.37176 -0.36038 -0.35059 -0.34408 -0.34167 -0.33933 -0.32361 -0.30418 -0.29745 -0.28083 -0.02553 -0.00798 0.00071 0.01673 0.01958 0.02886 0.03817 0.04479 0.04728 0.05107 0.05496 0.07085 0.07925 0.08440 0.08922 0.09291 0.09593 0.10252 0.11469 0.12078 0.12210 0.12882 0.13524 0.13989 0.14595 0.15207 0.15738 0.16094 0.16429 0.16475 0.17177 0.17698 0.18009 0.18252 0.18453 0.19325 0.19764 0.19832 0.20233 0.21326 0.22288 0.22605 0.22701 0.22898 0.23436 0.24486 0.25057 0.26023 0.26181 0.26685 0.27515 0.27527 0.28115 0.28583 0.28699 0.29374 0.29804 0.30203 0.30821 0.31278 0.31906 0.32314 0.32650 0.32818 0.34006 0.34371 0.35184 0.35571 0.35690 0.36608 0.37017 0.38061 0.38665 0.38864 0.39861 0.40053 0.41187 0.41890 0.42816 0.43660 0.44219 0.46826 0.46928 0.47405 0.48582 0.48787 0.50325 0.50978 0.52173 0.52459 0.53201 0.54407 0.55224 0.55754 0.56005 0.56571 0.56634 0.57361 0.58634 0.59303 0.59684 0.60056 0.61618 0.62403 0.62864 0.63443 0.64029 0.64113 0.65673 0.66167 0.66730 0.68119 0.68690 0.69255 0.70608 0.71667 0.72296 0.73656 0.74833 0.75044 0.75807 0.77101 0.78477 0.78604 0.79378 0.79578 0.80493 0.82748 0.83531 0.84111 0.84958 0.85922 0.88252 0.88853 0.90129 0.90657 0.91857 0.92795 0.93593 0.94607 0.96060 0.96131 0.97253 0.98719 0.99862 1.00694 1.02203 1.02529 1.03750 1.04567 1.05539 1.05863 1.06981 1.07384 1.07830 1.09239 1.10417 1.11401 1.12211 1.12566 1.13388 1.14280 1.14462 1.15410 1.15667 1.16558 1.16770 1.18045 1.18934 1.20421 1.21003 1.21844 1.22155 1.23655 1.23986 1.25089 1.25791 1.26473 1.28384 1.30032 1.30779 1.31229 1.32635 1.32851 1.33672 1.34897 1.35369 1.36575 1.37269 1.38255 1.39238 1.39668 1.41183 1.41791 1.42475 1.43185 1.44262 1.45198 1.45681 1.47301 1.48285 1.48619 1.49213 1.51021 1.52197 1.52271 1.52941 1.53442 1.54627 1.56821 1.58409 1.59235 1.59767 1.61253 1.62467 1.64529 1.64618 1.65348 1.66771 1.67702 1.69743 1.70971 1.71953 1.74605 1.75026 1.76633 1.77982 1.79562 1.80538 1.81895 1.83890 1.85832 1.87437 1.89784 1.91477 1.91821 1.93437 1.94900 1.96048 1.96230 1.98971 2.00422 2.03134 2.03714 2.04378 2.05585 2.07118 2.08338 2.11568 2.12743 2.14273 2.14751 2.17000 2.18671 2.20504 2.21143 2.24745 2.26662 2.27475 2.28921 2.31013 2.32142 2.33095 2.36276 2.38091 2.38945 2.42523 2.44388 2.46909 2.49347 2.49725 2.52522 2.57484 2.58163 2.65879 2.71255 2.74711 2.76458 2.78397 2.81659 2.84669 2.84999 2.86796 2.88475 2.90078 2.91918 2.92410 2.93841 2.94995 2.96420 2.98153 2.99235 3.00521 3.02053 3.02815 3.05109 3.05956 3.08197 3.08619 3.11094 3.12136 3.12876 3.15669 3.15851 3.17567 3.18791 3.19731 3.20427 3.22162 3.23015 3.24436 3.26265 3.27523 3.28193 3.28676 3.30022 3.32345 3.32689 3.34315 3.35178 3.36274 3.38989 3.39669 3.40845 3.43860 3.44900 3.45542 3.47680 3.48605 3.52123 3.53131 3.56001 3.57265 3.58480 3.59390 3.59777 3.60860 3.61513 3.62798 3.65995 3.67498 3.69247 3.72093 3.72877 3.77162 3.77453 3.79044 3.79697 3.81213 3.82631 3.86078 3.87648 3.89073 3.92938 3.94595 3.95997 3.96578 3.98350 3.98780 4.00713 4.01333 4.02157 4.03859 4.04735 4.08357 4.10566 4.12903 4.13085 4.16139 4.21533 4.22085 4.23178 4.23516 4.25828 4.26881 4.29276 4.29390 4.32670 4.35205 4.38461 4.42494 4.42834 4.44501 4.46300 4.48045 4.49077 4.50774 4.51804 4.54498 4.59903 4.61349 4.62085 4.63389 4.66546 4.67491 4.71117 4.71438 4.74757 4.77797 4.78359 4.79579 4.82412 4.84689 4.87341 4.90535 4.93311 4.96589 5.02749 5.04124 5.04596 5.07553 5.07938 5.11171 5.11438 5.13346 5.16502 5.18475 5.19829 5.24736 5.28523 5.30752 5.31407 5.37425 5.39395 5.42066 5.42477 5.43823 5.45979 5.48491 5.50070 5.50417 5.52047 5.53245 5.55219 5.57609 5.58533 5.59182 5.61633 5.64581 5.65682 5.66917 5.68294 5.71386 5.74462 5.76895 5.77920 5.79151 5.81761 5.84057 5.85110 5.88887 5.95063 5.98179 5.98624 5.99638 6.03221 6.03413 6.14233 6.31743 6.32855 6.36101 6.37366 6.41842 6.53226 6.84725 6.85225 6.95962 6.96509 7.06844 7.07887 7.18382 7.21737 7.24505 7.32007 7.34401 7.36724 7.37975 7.40286 7.41056 7.46734 7.53546 7.53873 7.55461 7.59603 7.66536 7.67225 7.69662 7.72782 7.74966 7.77379 7.80637 7.86063 7.88916 7.97154 8.02828 8.05839 8.08065 8.16008 8.16645 8.26578 8.33594 8.34951 8.40693 8.53869 8.57469 8.63923 8.74316 8.78374 8.92912 9.11370 14.36136 14.37318 14.38925 14.39551 14.42689 14.42997 14.45513 14.46076 14.48178 14.48833 14.52647 14.54533 14.59219 14.66753 14.66913 14.74159 14.74645 14.83026 14.86534 14.86983 15.02700 15.03034 15.16072 15.23110 15.23629 24.24869 24.45526 24.46490 24.50199 24.54177 24.59921 25.03695 25.04750 50.19148 50.19735 50.29596 50.46720 50.47268 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 O O O O O C C C C C C C C H H H H H H H H H H -0.853547 -0.616455 -0.610314 -0.845000 -0.845005 0.576936 0.154568 -0.187533 0.000091 -0.335315 -0.196352 0.988213 0.930657 0.140665 0.145444 0.156219 0.118343 0.151600 0.171104 0.169697 0.152048 0.321126 0.312812 -0.00000 -3.2564 -1.8794 0.2742 3.7698 -73.4653 -71.4225 -79.9279 -6.9820 7.2326 9.9347 1.4733 3.5160 -4.9893 -6.9820 7.2326 9.9347 -44.5165 -30.1932 -6.0251 0.8676 -48.8456 1.1393 6.9117 1.6974 -2.5359 2.2641 -1247.8330 -961.5866 -346.1712 -23.5492 38.3676 5.4761 40.6578 16.2281 8.0514 -251.2196 -287.7098 -257.0147 18.7881 14.8125 -21.2129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-07T00:00:00.000 0 Single Point endothall CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-687.3102367 RMSD=5.677e-09 Dipole=1.3287693,-0.6268437,-0.2029495 Quadrupole=0.9527491,3.8011905,-4.7539396,4.4339127,5.7969975,-7.0050058 PG=C01 [X(C8H10O5)] 0 -0.3289978473 1.6899296266 1.1519384481 0 -1.9244373557 -2.0445548298 -0.1021730143 0 2.4647613509 -1.6090659385 0.7005561898 0 -2.9969130796 -0.178015715 0.5519278432 0 1.5852699902 -1.4515294668 -1.3643435005 0 -0.8037506779 1.5200450075 -0.2125760572 0 0.9396613367 1.0252775151 0.9748366837 0 -0.7604299928 -0.0103196788 -0.383199965 0 0.4621997482 -0.3877477717 0.5094018476 0 0.3228574049 2.1621666247 -1.0405431769 0 1.5759267514 1.8108188672 -0.1837268198 0 -2.0140470058 -0.7109636188 0.0774479029 0 1.5290823826 -1.1982938052 -0.1782525702 0 -1.7887025879 1.9648974275 -0.317907657 0 1.4939934649 1.0136006434 1.9090420934 0 -0.5869898854 -0.3020935819 -1.4201291449 0 0.1525697549 -0.9409590407 1.3970876092 0 0.1732133888 3.240117048 -1.1051732485 0 0.3683893768 1.7561575823 -2.0517240895 0 2.32246263 1.232062085 -0.7291853524 0 2.0598541461 2.7071003008 0.2050383905 0 -2.7388565443 -2.4670581398 0.2201326233 0 3.1516774396 -2.1084427642 0.2263918686