Gaussian 16 GINC-ESTREMERA APULGAR Optimization endothall CONF1 gas EM64L-G16RevC.01 6-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 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:-.3819,1.5891,1.1092;-3.0351,-.3772,-.7125;2.5705,-1.463,.6372;-2.0876,-1.6225,.8727;1.6234,-1.4852,-1.3801;-.7842,1.4333,-.2393;.8775,.9565,.9976;-.7234,-.1008,-.423;.4724,-.4477,.4731;.3664,2.0776,-1.0283;1.5648,1.7723,-.1045;-1.9915,-.7926,.0127;1.5824,-1.1842,-.2187;-1.7618,1.8825,-.4032;1.3895,.9404,1.9579;-.5492,-.3678,-1.4689;.146,-1.0525,1.3235;.2058,3.1499,-1.1378;.4769,1.6558,-2.027;2.3779,1.2497,-.6072;1.9852,2.6845,.3187;-3.823,-.847,-.4089;3.2676,-1.93,.1576; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5082928/Gau-17101.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5082928/" chk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization endothall CONF1 gas 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 1.4158 1.4138 1.337 0.9662 1.3367 0.9664 1.199 1.2005 1.5462 1.5367 1.0883 1.5527 1.5338 1.0884 1.534 1.5088 1.0934 1.5011 1.0934 1.5436 1.0898 1.0897 1.0895 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97.3897 108.3607 108.4335 102.1963 103.3069 110.6841 108.9998 115.2715 114.9711 101.4729 102.583 110.8521 110.8079 114.0441 115.5353 100.6935 112.8066 111.2387 112.5036 112.2911 107.3463 101.3159 113.9821 108.3835 114.7203 110.2885 107.9246 101.016 110.7203 112.5986 111.6595 113.1515 107.6803 100.7959 114.2533 109.8148 113.4655 111.4912 107.0221 122.7899 110.909 126.2912 122.8166 110.7254 126.4519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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-6.6816 -61.5377 117.3425 64.7574 -114.3581 -179.0606 1.824 -55.6854 125.1991 2.5654 125.1572 -113.9191 120.2847 -117.1235 3.8003 -118.0328 4.5589 125.4827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 548 359 875.8201858832 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= 2.58D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00299 0.00646 0.00730 0.02178 0.02507 0.02522 0.02672 0.03074 0.03460 0.03936 0.04289 0.04536 0.04718 0.04931 0.05040 0.05304 0.05361 0.05490 0.06075 0.06145 0.06330 0.06457 0.06518 0.07488 0.07676 0.09252 0.09578 0.10534 0.11755 0.12251 0.15460 0.16003 0.16091 0.17125 0.22467 0.23861 0.24932 0.24979 0.25421 0.25665 0.25983 0.26973 0.28107 0.29799 0.31724 0.32121 0.34343 0.34400 0.34543 0.34816 0.34855 0.34866 0.35008 0.35354 0.35816 0.36482 0.51827 0.54062 0.54144 0.57807 1.00722 1.04936 -2.28593875e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.71918 2.71113 2.56406 1.83097 2.56117 1.83156 2.27652 2.28019 2.94224 2.91601 2.05296 2.95640 2.91350 2.05362 2.91896 2.85916 2.06374 2.84618 2.06148 2.94526 2.06081 2.06159 2.06167 2.06059 1.69462 1.87608 1.87779 1.77950 1.79572 1.92237 1.91049 2.00355 2.02461 1.76463 1.79239 1.92480 1.93687 1.98950 2.02629 1.76563 1.96819 1.93894 1.96835 1.95411 1.86986 1.76858 1.98689 1.89114 1.99845 1.92592 1.88886 1.76639 1.92126 1.96311 1.94469 1.97387 1.89283 1.76340 1.97790 1.91449 1.97409 1.94574 1.88684 2.14006 1.93260 2.21044 2.13958 1.93329 2.20995 1.00572 -0.97425 3.14019 -1.01404 0.98817 -3.12499 0.00432 3.13300 -0.00918 -3.12343 -0.58883 1.51809 -2.66564 1.30416 -2.87211 -0.77266 -2.66667 -0.55975 1.53970 0.57774 -1.48106 2.68923 -1.30434 2.92004 0.80714 2.67752 0.61872 -1.49418 0.62796 2.78231 -1.39857 -1.26342 0.89093 2.99323 2.69261 -1.43622 0.66609 -0.61289 -2.72998 1.44278 1.26032 -0.85676 -2.96719 -2.71428 1.45182 -0.65861 -0.02221 -2.16863 1.97856 -2.12901 2.00775 -0.12824 2.04367 -0.10276 -2.23875 1.06753 -2.08762 3.05417 -0.10098 -1.07113 2.05690 1.21231 -1.90058 -3.04727 0.12302 -0.89128 2.27902 0.01905 2.13882 -2.01371 2.06077 -2.10264 0.02802 -2.08484 0.03493 2.16559 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00008 -0.00004 -0.00006 0.00000 -0.00005 0.00001 0.00005 0.00006 0.00004 0.00014 -0.00002 0.00010 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00006 -0.00007 -0.00004 0.00007 -0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00007 0.00006 -0.00003 0.00003 0.00002 -0.00001 -0.00007 0.00003 -0.00001 0.00005 0.00002 -0.00001 0.00004 -0.00011 0.00002 -0.00003 0.00008 -0.00000 0.00002 -0.00014 0.00002 -0.00003 0.00012 -0.00001 0.00006 -0.00004 -0.00001 0.00007 -0.00006 0.00012 0.00014 0.00007 0.00003 0.00005 0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00020 -0.00028 -0.00026 -0.00015 -0.00023 -0.00021 -0.00015 -0.00023 -0.00021 -0.00025 -0.00029 -0.00035 -0.00023 -0.00027 -0.00033 -0.00021 -0.00025 -0.00031 -0.00018 -0.00024 -0.00024 -0.00018 -0.00024 -0.00024 -0.00020 -0.00026 -0.00026 -0.00021 -0.00023 -0.00030 -0.00019 -0.00021 -0.00028 -0.00020 -0.00023 -0.00030 0.00022 0.00031 0.00027 0.00033 0.00042 0.00038 0.00029 0.00039 0.00035 -0.00016 -0.00016 -0.00025 -0.00024 -0.00021 -0.00020 0.00049 0.00049 0.00042 0.00042 0.00048 0.00048 0.00027 0.00030 0.00045 0.00032 0.00035 0.00050 0.00043 0.00046 0.00061 0.00006 0.00003 0.00005 -0.00000 0.00005 -0.00000 -0.00005 -0.00005 -0.00007 -0.00014 0.00002 -0.00004 -0.00008 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00007 0.00002 -0.00003 0.00006 -0.00001 0.00001 -0.00004 0.00000 -0.00008 0.00002 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00004 0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00007 -0.00003 -0.00002 0.00004 -0.00006 -0.00002 0.00008 -0.00006 -0.00005 -0.00001 0.00004 0.00006 0.00002 0.00005 -0.00001 0.00004 0.00008 0.00006 0.00007 0.00007 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 -0.00007 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00009 0.00008 0.00008 0.00004 0.00003 0.00003 -0.00006 -0.00010 -0.00005 -0.00008 -0.00012 -0.00007 -0.00003 -0.00007 -0.00002 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00012 -0.00018 -0.00010 -0.00015 -0.00011 -0.00017 -0.00005 0.00000 -0.00005 -0.00000 -0.00003 0.00002 0.00005 0.00010 -0.00000 0.00006 0.00011 0.00001 0.00003 0.00008 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00006 -0.00006 0.00001 -0.00002 -0.00003 0.00001 -0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00008 0.00001 0.00005 -0.00003 0.00003 0.00001 -0.00007 0.00005 -0.00003 0.00002 0.00003 0.00000 -0.00010 0.00002 -0.00001 0.00005 0.00004 -0.00000 0.00003 -0.00010 0.00006 -0.00004 0.00004 0.00002 0.00005 -0.00011 0.00003 -0.00004 0.00005 -0.00004 0.00004 -0.00000 -0.00006 0.00005 0.00002 0.00006 0.00009 0.00007 0.00007 0.00010 0.00009 -0.00001 -0.00006 -0.00001 0.00004 -0.00015 -0.00021 -0.00020 -0.00013 -0.00020 -0.00018 -0.00018 -0.00025 -0.00023 -0.00027 -0.00036 -0.00037 -0.00025 -0.00034 -0.00035 -0.00021 -0.00029 -0.00030 -0.00017 -0.00023 -0.00023 -0.00010 -0.00016 -0.00016 -0.00016 -0.00022 -0.00023 -0.00027 -0.00033 -0.00035 -0.00027 -0.00034 -0.00035 -0.00024 -0.00030 -0.00031 0.00018 0.00031 0.00023 0.00028 0.00040 0.00032 0.00025 0.00037 0.00030 -0.00028 -0.00034 -0.00034 -0.00039 -0.00032 -0.00037 0.00044 0.00050 0.00036 0.00042 0.00045 0.00050 0.00032 0.00040 0.00045 0.00038 0.00046 0.00051 0.00045 0.00053 0.00058 2.71916 2.71113 2.56404 1.83096 2.56116 1.83156 2.27653 2.28020 2.94221 2.91601 2.05296 2.95646 2.91344 2.05363 2.91894 2.85912 2.06375 2.84613 2.06148 2.94523 2.06080 2.06159 2.06165 2.06059 1.69463 1.87607 1.87779 1.77948 1.79576 1.92241 1.91045 2.00355 2.02460 1.76465 1.79230 1.92481 1.93692 1.98947 2.02632 1.76564 1.96811 1.93898 1.96832 1.95413 1.86989 1.76858 1.98679 1.89116 1.99844 1.92597 1.88890 1.76639 1.92129 1.96301 1.94475 1.97383 1.89287 1.76341 1.97795 1.91439 1.97412 1.94570 1.88688 2.14002 1.93265 2.21044 2.13951 1.93334 2.20997 1.00578 -0.97416 3.14025 -1.01396 0.98827 -3.12490 0.00431 3.13294 -0.00919 -3.12338 -0.58898 1.51787 -2.66584 1.30403 -2.87231 -0.77284 -2.66685 -0.56000 1.53947 0.57747 -1.48142 2.68886 -1.30460 2.91970 0.80679 2.67732 0.61843 -1.49448 0.62779 2.78208 -1.39880 -1.26352 0.89076 2.99307 2.69245 -1.43644 0.66586 -0.61316 -2.73031 1.44244 1.26005 -0.85710 -2.96754 -2.71451 1.45152 -0.65892 -0.02203 -2.16833 1.97879 -2.12873 2.00815 -0.12792 2.04392 -0.10238 -2.23845 1.06724 -2.08796 3.05383 -0.10137 -1.07145 2.05654 1.21275 -1.90009 -3.04691 0.12344 -0.89083 2.27952 0.01937 2.13922 -2.01326 2.06115 -2.10218 0.02853 -2.08439 0.03546 2.16617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001468 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.054796e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 1.4389 1.4347 1.3568 0.9689 1.3553 0.9692 1.2047 1.2066 1.557 1.5431 1.0864 1.5645 1.5418 1.0867 1.5446 1.513 1.0921 1.5061 1.0909 1.5586 1.0905 1.0909 1.091 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0241956757 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 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18.1587 6.0370 -333.4132 -319.8672 -243.8252 -24.9402 24.1955 -11.5239 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:-.3765,1.6086,1.1261;-3.041,-.3904,-.7439;2.5526,-1.5603,.6796;-2.0978,-1.6336,.8745;1.6727,-1.4327,-1.3854;-.7968,1.4432,-.2401;.9034,.9736,.9959;-.7187,-.1017,-.4169;.4852,-.4457,.4876;.3456,2.1101,-1.0347;1.5726,1.7877,-.1294;-1.9896,-.8046,.0072;1.593,-1.195,-.2051;-1.7865,1.8685,-.3811;1.4193,.9661,1.9523;-.5356,-.3692,-1.4597;.1589,-1.0354,1.3454;.1745,3.1847,-1.1059;.4413,1.7081,-2.0444;2.3575,1.2387,-.6517;2.0123,2.6953,.2853;-3.8242,-.873,-.4399;3.2466,-2.0219,.1849; 0.000000 3.820022 0.000000 4.338320 5.889251 0.000000 3.679404 2.248197 4.655067 0.000000 4.444856 4.870067 2.248207 4.400547 0.000000 1.438926 2.941516 4.591879 3.521615 3.959976 0.000000 1.434671 4.521661 3.039843 3.977340 3.471696 2.153767 0.000000 2.328743 2.362944 3.745789 2.432362 2.903206 1.556967 2.404820 0.000000 2.317433 3.735545 2.356487 2.869327 2.427454 2.396099 1.564460 1.544648 0.000000 2.332822 4.219699 4.613187 4.861103 3.799443 1.543084 2.392916 2.531070 2.978100 0.000000 2.325418 5.138815 3.581086 5.117169 3.458133 2.396885 1.541758 2.983728 2.559557 1.558567 0.000000 3.110917 1.356843 4.653494 1.204684 3.968224 2.556694 3.536805 1.513000 2.546518 3.877363 4.407770 0.000000 3.675778 4.734120 1.355312 3.870429 1.206626 3.559865 2.573081 2.565950 1.506135 3.628764 2.983753 3.610103 0.000000 2.080240 2.609205 5.631096 3.733368 4.885972 1.086381 3.151555 2.241221 3.357234 2.243027 3.369493 2.708753 4.564745 0.000000 2.078511 5.385533 3.047493 4.504468 4.118125 3.153601 1.086731 3.365144 2.238526 3.373982 2.243237 4.305795 3.058614 4.066464 0.000000 3.259402 2.605725 3.941135 3.080245 2.452264 2.200144 3.147044 1.092083 2.200080 2.665325 3.296484 2.110796 2.605234 2.781221 4.152943 0.000000 2.706588 3.875715 2.539354 2.381733 3.147508 3.093695 2.170806 2.178941 1.090889 3.948922 3.484782 2.541800 2.118049 3.898506 2.441906 2.965692 0.000000 2.787408 4.822040 5.599906 5.683456 4.862506 2.173907 3.136546 3.474655 3.976947 1.090534 2.204538 4.673015 4.691045 2.470462 3.977979 3.641430 4.880463 0.000000 3.275777 4.268666 4.749704 5.112132 3.437334 2.204203 3.161652 2.696232 3.324417 1.090949 2.225575 4.053617 3.624524 2.784814 4.180943 2.368820 4.370034 1.769894 0.000000 3.282122 5.639742 3.105601 5.516288 2.853712 3.187629 2.213436 3.363759 2.764170 2.225761 1.090989 4.848392 2.589748 4.200316 2.781245 3.407152 3.740814 2.959590 2.414900 0.000000 2.755797 6.009735 4.307864 5.998313 4.466200 3.120067 2.167725 3.971728 3.498404 2.205204 1.090418 5.323747 3.943446 3.944446 2.474005 4.350669 4.298498 2.356386 2.978231 1.766000 0.000000 4.527409 0.968905 6.510655 2.299194 5.605683 3.817095 5.274582 3.199952 4.428789 5.161379 6.025090 1.889466 5.431837 3.416390 6.049717 3.479750 4.367959 5.735742 5.237498 6.535903 6.879234 0.000000 5.214703 6.561896 0.969218 5.402703 2.299986 5.341962 3.888599 4.446649 3.193893 5.193890 4.173012 5.378804 1.889490 6.386484 3.923136 4.443147 3.442883 6.181672 5.172215 3.481615 4.877017 7.190700 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:.3363,1.5469,-1.2013;3.0807,-.3242,.6855;-2.5115,-1.6669,-.5825;2.1347,-1.6457,-.8679;-1.5952,-1.4451,1.4585;.7864,1.4405,.1613;-.9262,.8892,-1.0227;.7466,-.0983,.395;-.4665,-.5012,-.4723;-.3551,2.1107,.9542;-1.5918,1.729,.0858;2.0246,-.7883,-.0289;-1.5436,-1.2488,.269;1.7688,1.8921,.2671;-1.4601,.8358,-1.9677;.5897,-.3317,1.4502;-.1436,-1.1144,-1.3147;-.2069,3.1907,.9832;-.4224,1.7437,1.9793;-2.354,1.1823,.6431;-2.0598,2.6111,-.3523;3.8685,-.8005,.3834;-3.1853,-2.1251,-.0578; 1.0728464 0.7536777 0.5663373 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= 2.70D-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 -3.80910265e-01 4.53310927e-01 3.41800970e-01 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 -0.007131141 0.007283724 0.013187255 -0.009816548 0.006798442 -0.009475334 0.009446861 -0.001802072 0.011534816 -0.001109858 -0.008802407 0.009733226 0.000552040 -0.002769930 -0.012636580 -0.009706554 0.004026294 -0.011857739 0.013076675 -0.002797594 0.006184426 -0.001365760 -0.002740308 -0.003834105 0.000466785 -0.004802209 0.003087941 -0.000065756 0.004209168 -0.006338858 0.007431217 0.002835997 -0.000377355 0.008467300 0.001403799 -0.001287112 -0.008317716 0.002973577 0.001300222 0.000138017 -0.001490956 0.000951080 -0.000949867 -0.000056337 -0.000368026 -0.000305364 -0.000295418 0.001061161 0.000358371 0.000419488 -0.001046772 -0.000643068 0.000788107 0.000711023 -0.000177176 -0.000875687 -0.000732859 0.000219015 -0.002076840 -0.000235592 -0.000413781 0.000637350 0.001066879 -0.001760949 -0.001591395 0.001129561 0.001607260 -0.001274794 -0.001757259 0.013187255 0.005258923 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -687.242757286893 -687.242788854246 -0.000031567353 -687.242789258454 -0.000000404208 -687.242789289795 -0.000000031342 -687.242789337152 -0.000000047356 -687.242789338463 -0.000000001311 -687.242789339030 -0.000000000567 -687.242789339044 -0.000000000015 -687.242789339055 -0.000000000010 -687.242789339 9 6.847226725650e+02 -3.349200850168e+03 1.107865868122e+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) PT7217S Sat May 6 22:44:28 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 -0.080428 -0.172550 -0.147132 -0.282919 -0.283891 0.457113 -0.543238 -0.553409 0.418924 -0.584786 -0.055058 0.075753 -0.210055 0.168034 0.173649 0.212622 0.221848 0.157225 0.158915 0.158238 0.159726 0.276944 0.274474 -0.00000 -19.18918 -19.18540 -19.14060 -19.13455 -19.13064 -10.32475 -10.32070 -10.24429 -10.24230 -10.20761 -10.20633 -10.18483 -10.18427 -1.13120 -1.12725 -1.07190 -1.04251 -1.03898 -0.83754 -0.78628 -0.78081 -0.70253 -0.65494 -0.60933 -0.60146 -0.57904 -0.54937 -0.53561 -0.50813 -0.50571 -0.50110 -0.48357 -0.47131 -0.45436 -0.43779 -0.43045 -0.42069 -0.40595 -0.39470 -0.38634 -0.37096 -0.36509 -0.35172 -0.34664 -0.34150 -0.33515 -0.30814 -0.29583 -0.28135 -0.02299 -0.01742 -0.00937 -0.00336 0.00891 0.02164 0.02845 0.03699 0.04324 0.04651 0.05093 0.06073 0.07911 0.08007 0.08355 0.08757 0.09057 0.09488 0.10821 0.11176 0.11620 0.12961 0.13197 0.13727 0.14280 0.14642 0.15381 0.15722 0.15900 0.16200 0.16440 0.17123 0.17217 0.18115 0.18598 0.19100 0.19243 0.19820 0.19937 0.20901 0.21290 0.21680 0.22951 0.23102 0.23448 0.24345 0.24834 0.26400 0.27070 0.27160 0.27753 0.28280 0.28635 0.28979 0.29843 0.30456 0.30667 0.31085 0.31760 0.32077 0.32880 0.33041 0.33627 0.34437 0.35349 0.35563 0.36231 0.36449 0.37625 0.37826 0.38285 0.39431 0.40752 0.41153 0.43003 0.43872 0.46775 0.47510 0.48382 0.49623 0.51802 0.52835 0.52951 0.53736 0.54838 0.56542 0.57392 0.60265 0.61610 0.61881 0.62667 0.63050 0.65094 0.65454 0.66009 0.67070 0.67281 0.68287 0.69248 0.70621 0.71057 0.72084 0.73043 0.74489 0.75087 0.76046 0.76823 0.77490 0.78474 0.79494 0.82709 0.85275 0.89877 0.93212 0.93711 0.96217 0.97084 1.00803 1.04092 1.05764 1.09022 1.11438 1.12546 1.13875 1.14901 1.15517 1.17375 1.17587 1.18757 1.20098 1.20326 1.21497 1.23360 1.23899 1.24907 1.25100 1.27458 1.29289 1.30702 1.32099 1.35873 1.38997 1.40184 1.43329 1.44135 1.46361 1.47497 1.48041 1.49830 1.50899 1.51598 1.52565 1.53812 1.55931 1.57022 1.57675 1.58610 1.60553 1.61002 1.63381 1.64413 1.66255 1.67117 1.70062 1.70661 1.71971 1.73765 1.74354 1.78800 1.79911 1.82043 1.82485 1.83825 1.85147 1.86884 1.88019 1.89757 1.91982 1.93085 1.94590 1.95719 1.96238 1.96688 1.98776 2.02852 2.04227 2.04976 2.06924 2.10057 2.13318 2.15609 2.16556 2.18077 2.22126 2.23909 2.24505 2.29697 2.30827 2.35685 2.39922 2.45486 2.47212 2.49899 2.50405 2.50730 2.56209 2.56862 2.57759 2.61064 2.63952 2.65972 2.69804 2.70993 2.72868 2.75463 2.77415 2.79782 2.82152 2.82518 2.85629 2.86949 2.87347 2.88703 2.89527 2.92729 2.95096 2.98040 3.00134 3.00786 3.01133 3.02715 3.05351 3.06823 3.08343 3.10904 3.11906 3.15940 3.16414 3.16839 3.21409 3.22979 3.23270 3.25645 3.30854 3.34600 3.36604 3.38316 3.39146 3.45735 3.59064 3.60598 3.63997 3.67650 3.69515 3.79604 3.80271 3.87444 3.93848 3.95614 4.04715 4.06240 4.07932 4.09109 4.11128 4.17025 4.19897 4.24862 4.38374 4.48282 4.97099 4.98490 5.05729 5.07271 5.15525 5.18510 5.19075 5.39409 5.40216 5.47296 5.58201 5.59151 5.60314 5.83359 5.83986 23.77644 23.78537 23.82835 23.83153 23.90117 23.93335 23.96620 24.04995 49.85702 49.87048 49.94680 50.00226 50.00617 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 -0.092562 -0.180625 -0.155404 -0.276467 -0.277270 0.455875 -0.521529 -0.545019 0.472865 -0.585896 -0.079390 0.048394 -0.230580 0.171346 0.174550 0.213347 0.219888 0.159000 0.160372 0.161839 0.161241 0.274856 0.271168 -0.00000 -3.73266867e-01 4.36961702e-01 3.66142455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9487 1.1106 0.9306 1.7320 -63.8061 -77.0720 -83.5265 1.6077 5.1413 1.7938 10.9955 -2.2705 -8.7250 1.6077 5.1413 1.7938 20.8827 -7.7089 -6.4339 -15.0026 -21.6741 3.1314 0.9955 3.1131 8.6179 -5.8699 -1017.3799 -920.7422 -390.6102 35.7262 2.9978 53.2935 -1.1519 19.0836 7.2131 -335.7737 -323.5601 -248.5791 -27.1030 22.0000 -12.4957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -687.2427893 8.132E-9 6.761E-6 8.0618919,-1.832566,-6.2293259,-0.8044188,4.1741337,-1.4310297 C01 [X(C8H10O5)] 0.3709238 0.4318139 -0.3745347 0.000002741 0.000000939 -0.000007195 -0.000003574 -0.000004443 0.000005435 0.000006941 -0.000004297 -0.000005052 -0.000003556 0.000003490 -0.000011517 0.000008975 -0.000001345 0.000008570 -0.000002251 -0.000008574 0.000000096 0.000017429 0.000006657 -0.000009709 0.000006393 0.000004815 0.000000770 -0.000006491 -0.000011197 -0.000004278 0.000002415 0.000010890 0.000008017 -0.000010171 -0.000012718 -0.000000649 0.000011166 0.000011044 0.000005537 -0.000022222 0.000018823 0.000001090 -0.000000425 0.000001778 -0.000002791 -0.000000234 -0.000003152 0.000002485 0.000000939 -0.000004361 -0.000002999 0.000001871 -0.000003366 0.000001005 -0.000000484 -0.000003581 -0.000001401 -0.000001905 -0.000005479 0.000005778 -0.000002101 0.000005069 0.000002927 -0.000007155 -0.000000893 0.000004636 0.000001934 -0.000000478 -0.000001641 -0.000000239 0.000000379 0.000000886 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:-.3765,1.6086,1.1261;-3.041,-.3904,-.7439;2.5526,-1.5603,.6796;-2.0978,-1.6336,.8745;1.6727,-1.4327,-1.3854;-.7968,1.4432,-.2401;.9034,.9736,.9959;-.7187,-.1017,-.4169;.4852,-.4457,.4876;.3456,2.1101,-1.0347;1.5726,1.7877,-.1294;-1.9896,-.8046,.0071;1.593,-1.195,-.2051;-1.7865,1.8685,-.3811;1.4193,.9661,1.9523;-.5356,-.3692,-1.4597;.1589,-1.0354,1.3454;.1745,3.1847,-1.1059;.4413,1.7081,-2.0444;2.3575,1.2387,-.6517;2.0123,2.6953,.2853;-3.8242,-.873,-.4398;3.2466,-2.0219,.1849; Gaussian 16 GINC-ESTREMERA APULGAR Optimization endothall CONF1 gas 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:-.3765,1.6086,1.1261;-3.041,-.3904,-.7439;2.5526,-1.5603,.6796;-2.0978,-1.6336,.8745;1.6727,-1.4327,-1.3854;-.7968,1.4432,-.2401;.9034,.9736,.9959;-.7187,-.1017,-.4169;.4852,-.4457,.4876;.3456,2.1101,-1.0347;1.5726,1.7877,-.1294;-1.9896,-.8046,.0072;1.593,-1.195,-.2051;-1.7865,1.8685,-.3811;1.4193,.9661,1.9523;-.5356,-.3692,-1.4597;.1589,-1.0354,1.3454;.1745,3.1847,-1.1059;.4413,1.7081,-2.0444;2.3575,1.2387,-.6517;2.0123,2.6953,.2853;-3.8242,-.873,-.4399;3.2466,-2.0219,.1849; Optimization endothall CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/gas/CONF1/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 1.4389 1.4347 1.3568 0.9689 1.3553 0.9692 1.2047 1.2066 1.557 1.5431 1.0864 1.5645 1.5418 1.0867 1.5446 1.513 1.0921 1.5061 1.0909 1.5586 1.0905 1.0909 1.091 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 97.0944 107.4917 107.5894 101.9581 102.8873 110.1436 109.4633 114.795 116.0016 101.1059 102.6961 110.2829 110.9745 113.9899 116.0981 101.163 112.7688 111.093 112.7782 111.9621 107.1353 101.3322 113.8402 108.3543 114.5026 110.3473 108.2239 101.2067 110.0798 112.4778 111.4226 113.0943 108.4514 101.0352 113.3256 109.6924 113.107 111.4828 108.1077 122.6165 110.73 126.6488 122.5887 110.7695 126.6208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 57.6236 -55.8204 179.9195 -58.1001 56.6178 -179.0489 0.2477 179.5078 -0.5257 -178.9591 -33.7375 86.9801 -152.7302 74.7227 -164.5598 -44.27 -152.7891 -32.0716 88.2182 33.1023 -84.8585 154.0813 -74.7334 167.3058 46.2456 153.4109 35.4501 -85.6101 35.9792 159.4145 -80.1323 -72.3889 51.0464 171.4997 154.2754 -82.2893 38.164 -35.1159 -156.4161 82.6653 72.2113 -49.0889 -170.0075 -155.5167 83.1831 -37.7355 -1.2723 -124.2534 113.3633 -121.9833 115.0356 -7.3476 117.0936 -5.8875 -128.2708 61.1649 -119.6119 174.9913 -5.7855 -61.3713 117.8519 69.46 -108.8954 -174.5959 7.0487 -51.0665 130.5781 1.0914 122.5453 -115.3769 118.0736 -120.4725 1.6053 -119.4525 2.0014 124.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00164 0.00200 0.00638 0.01865 0.01922 0.01985 0.02280 0.02602 0.02845 0.03695 0.03881 0.03962 0.04053 0.04210 0.04309 0.04562 0.05046 0.05298 0.05396 0.05479 0.05640 0.05818 0.06056 0.07131 0.07416 0.08634 0.08942 0.10389 0.10998 0.12650 0.13984 0.15326 0.15416 0.18060 0.19655 0.20133 0.20654 0.21188 0.21962 0.22948 0.24234 0.24637 0.25251 0.26340 0.26778 0.30744 0.33295 0.33436 0.33682 0.33846 0.34071 0.34236 0.34872 0.35041 0.35319 0.35728 0.39223 0.39505 0.51217 0.51324 0.86287 0.87099 Angle between quadratic step and forces= 76.94 degrees. 1 2 0.00055795 0.00000018 0.00000014 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 2.71918 2.71113 2.56406 1.83097 2.56117 1.83156 2.27652 2.28019 2.94224 2.91601 2.05296 2.95640 2.91350 2.05362 2.91896 2.85916 2.06374 2.84618 2.06148 2.94526 2.06081 2.06159 2.06167 2.06059 1.69462 1.87608 1.87779 1.77950 1.79572 1.92237 1.91049 2.00355 2.02461 1.76463 1.79239 1.92480 1.93687 1.98950 2.02629 1.76563 1.96819 1.93894 1.96835 1.95411 1.86986 1.76858 1.98689 1.89114 1.99845 1.92592 1.88886 1.76639 1.92126 1.96311 1.94469 1.97387 1.89283 1.76340 1.97790 1.91449 1.97409 1.94574 1.88684 2.14006 1.93260 2.21044 2.13958 1.93329 2.20995 1.00572 -0.97425 3.14019 -1.01404 0.98817 -3.12499 0.00432 3.13300 -0.00918 -3.12343 -0.58883 1.51809 -2.66564 1.30416 -2.87211 -0.77266 -2.66667 -0.55975 1.53970 0.57774 -1.48106 2.68923 -1.30434 2.92004 0.80714 2.67752 0.61872 -1.49418 0.62796 2.78231 -1.39857 -1.26342 0.89093 2.99323 2.69261 -1.43622 0.66609 -0.61289 -2.72998 1.44278 1.26032 -0.85676 -2.96719 -2.71428 1.45182 -0.65861 -0.02221 -2.16863 1.97856 -2.12901 2.00775 -0.12824 2.04367 -0.10276 -2.23875 1.06753 -2.08762 3.05417 -0.10098 -1.07113 2.05690 1.21231 -1.90058 -3.04727 0.12302 -0.89128 2.27902 0.01905 2.13882 -2.01371 2.06077 -2.10264 0.02802 -2.08484 0.03493 2.16559 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00083 0.00087 2.71919 2.71115 2.56405 1.83096 2.56119 1.83155 2.27652 2.28019 2.94215 2.91602 2.05296 2.95647 2.91340 2.05363 2.91896 2.85915 2.06376 2.84613 2.06148 2.94523 2.06080 2.06159 2.06165 2.06059 1.69462 1.87606 1.87778 1.77944 1.79578 1.92238 1.91049 2.00356 2.02460 1.76466 1.79229 1.92481 1.93694 1.98945 2.02632 1.76564 1.96817 1.93903 1.96829 1.95410 1.86984 1.76858 1.98674 1.89120 1.99843 1.92600 1.88889 1.76640 1.92136 1.96298 1.94477 1.97379 1.89285 1.76341 1.97802 1.91433 1.97414 1.94568 1.88687 2.14002 1.93267 2.21042 2.13952 1.93332 2.20998 1.00587 -0.97409 3.14032 -1.01393 0.98833 -3.12485 0.00429 3.13284 -0.00917 -3.12337 -0.58916 1.51769 -2.66602 1.30385 -2.87248 -0.77300 -2.66699 -0.56013 1.53934 0.57733 -1.48160 2.68867 -1.30471 2.91954 0.80663 2.67716 0.61822 -1.49469 0.62764 2.78190 -1.39900 -1.26367 0.89059 2.99288 2.69230 -1.43662 0.66567 -0.61331 -2.73052 1.44223 1.25992 -0.85729 -2.96772 -2.71465 1.45132 -0.65911 -0.02183 -2.16807 1.97904 -2.12860 2.00834 -0.12773 2.04416 -0.10209 -2.23816 1.06673 -2.08856 3.05335 -0.10194 -1.07202 2.05588 1.21275 -1.90008 -3.04695 0.12341 -0.89085 2.27951 0.01953 2.13947 -2.01302 2.06141 -2.10183 0.02886 -2.08418 0.03576 2.16646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002019 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.181681e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 359 A 346 A 346 548 359 49 49 869.3935950047 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 -0.0240748627 0.000000 3.820022 0.000000 4.338320 5.889251 0.000000 3.679404 2.248197 4.655067 0.000000 4.444856 4.870067 2.248207 4.400547 0.000000 1.438926 2.941516 4.591879 3.521615 3.959976 0.000000 1.434671 4.521661 3.039843 3.977340 3.471696 2.153767 0.000000 2.328743 2.362944 3.745789 2.432362 2.903206 1.556967 2.404820 0.000000 2.317433 3.735545 2.356487 2.869327 2.427454 2.396099 1.564460 1.544648 0.000000 2.332822 4.219699 4.613187 4.861103 3.799443 1.543084 2.392916 2.531070 2.978100 0.000000 2.325418 5.138815 3.581086 5.117169 3.458133 2.396885 1.541758 2.983728 2.559557 1.558567 0.000000 3.110917 1.356843 4.653494 1.204684 3.968224 2.556694 3.536805 1.513000 2.546518 3.877363 4.407770 0.000000 3.675778 4.734120 1.355312 3.870429 1.206626 3.559865 2.573081 2.565950 1.506135 3.628764 2.983753 3.610103 0.000000 2.080240 2.609205 5.631096 3.733368 4.885972 1.086381 3.151555 2.241221 3.357234 2.243027 3.369493 2.708753 4.564745 0.000000 2.078511 5.385533 3.047493 4.504468 4.118125 3.153601 1.086731 3.365144 2.238526 3.373982 2.243237 4.305795 3.058614 4.066464 0.000000 3.259402 2.605725 3.941135 3.080245 2.452264 2.200144 3.147044 1.092083 2.200080 2.665325 3.296484 2.110796 2.605234 2.781221 4.152943 0.000000 2.706588 3.875715 2.539354 2.381733 3.147508 3.093695 2.170806 2.178941 1.090889 3.948922 3.484782 2.541800 2.118049 3.898506 2.441906 2.965692 0.000000 2.787408 4.822040 5.599906 5.683456 4.862506 2.173907 3.136546 3.474655 3.976947 1.090534 2.204538 4.673015 4.691045 2.470462 3.977979 3.641430 4.880463 0.000000 3.275777 4.268666 4.749704 5.112132 3.437334 2.204203 3.161652 2.696232 3.324417 1.090949 2.225575 4.053617 3.624524 2.784814 4.180943 2.368820 4.370034 1.769894 0.000000 3.282122 5.639742 3.105601 5.516288 2.853712 3.187629 2.213436 3.363759 2.764170 2.225761 1.090989 4.848392 2.589748 4.200316 2.781245 3.407152 3.740814 2.959590 2.414900 0.000000 2.755797 6.009735 4.307864 5.998313 4.466200 3.120067 2.167725 3.971728 3.498404 2.205204 1.090418 5.323747 3.943446 3.944446 2.474005 4.350669 4.298498 2.356386 2.978231 1.766000 0.000000 4.527409 0.968905 6.510655 2.299194 5.605683 3.817095 5.274582 3.199952 4.428789 5.161379 6.025090 1.889466 5.431837 3.416390 6.049717 3.479750 4.367959 5.735742 5.237498 6.535903 6.879234 0.000000 5.214703 6.561896 0.969218 5.402703 2.299986 5.341962 3.888599 4.446649 3.193893 5.193890 4.173012 5.378804 1.889490 6.386484 3.923136 4.443147 3.442883 6.181672 5.172215 3.481615 4.877017 7.190700 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:.3363,1.5469,-1.2013;3.0807,-.3242,.6855;-2.5115,-1.6669,-.5825;2.1347,-1.6457,-.8679;-1.5952,-1.4451,1.4585;.7864,1.4405,.1613;-.9262,.8892,-1.0227;.7466,-.0983,.395;-.4665,-.5012,-.4723;-.3551,2.1107,.9542;-1.5918,1.729,.0858;2.0246,-.7883,-.0289;-1.5436,-1.2488,.269;1.7688,1.8921,.2671;-1.4601,.8358,-1.9677;.5897,-.3317,1.4502;-.1436,-1.1144,-1.3147;-.2069,3.1907,.9832;-.4224,1.7437,1.9793;-2.354,1.1823,.6431;-2.0598,2.6111,-.3523;3.8685,-.8005,.3834;-3.1853,-2.1251,-.0578; 1.0728464 0.7536777 0.5663373 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= 2.70D-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 -687.242789339035 -687.242789339 1 6.847226713854e+02 -3.349200847353e+03 1.107865866487e+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 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= 7.60D+01 3.03D+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= 2.92D+01 1.37D+00. 69 vectors produced by pass 2 Test12= 2.02D-14 1.39D-09 XBig12= 2.74D-01 4.09D-02. 69 vectors produced by pass 3 Test12= 2.02D-14 1.39D-09 XBig12= 1.42D-03 2.66D-03. 69 vectors produced by pass 4 Test12= 2.02D-14 1.39D-09 XBig12= 3.06D-06 1.50D-04. 62 vectors produced by pass 5 Test12= 2.02D-14 1.39D-09 XBig12= 4.40D-09 7.17D-06. 18 vectors produced by pass 6 Test12= 2.02D-14 1.39D-09 XBig12= 4.85D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.39D-09 XBig12= 5.06D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 428 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.539 0.955 100.902 3.159 4.928 93.374 145.306 5.227 139.344 5.456 7.954 155.839 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6323.700S Sat May 6 22:57:42 2023 -19.18918 -19.18540 -19.14060 -19.13455 -19.13064 -10.32475 -10.32070 -10.24429 -10.24230 -10.20761 -10.20633 -10.18483 -10.18427 -1.13120 -1.12725 -1.07190 -1.04251 -1.03898 -0.83754 -0.78628 -0.78081 -0.70253 -0.65494 -0.60933 -0.60146 -0.57904 -0.54937 -0.53561 -0.50813 -0.50571 -0.50110 -0.48357 -0.47131 -0.45436 -0.43779 -0.43045 -0.42069 -0.40595 -0.39470 -0.38634 -0.37096 -0.36509 -0.35172 -0.34664 -0.34150 -0.33515 -0.30814 -0.29583 -0.28135 -0.02299 -0.01742 -0.00937 -0.00336 0.00891 0.02164 0.02845 0.03699 0.04324 0.04651 0.05093 0.06073 0.07911 0.08007 0.08355 0.08757 0.09057 0.09488 0.10821 0.11176 0.11620 0.12961 0.13197 0.13727 0.14280 0.14642 0.15381 0.15722 0.15900 0.16200 0.16440 0.17123 0.17217 0.18115 0.18598 0.19100 0.19243 0.19820 0.19937 0.20901 0.21290 0.21680 0.22951 0.23102 0.23448 0.24345 0.24834 0.26400 0.27070 0.27160 0.27753 0.28280 0.28635 0.28979 0.29843 0.30456 0.30667 0.31085 0.31760 0.32077 0.32880 0.33041 0.33627 0.34437 0.35349 0.35563 0.36231 0.36449 0.37625 0.37826 0.38285 0.39431 0.40752 0.41153 0.43003 0.43872 0.46775 0.47510 0.48382 0.49623 0.51802 0.52835 0.52951 0.53736 0.54838 0.56542 0.57392 0.60265 0.61610 0.61881 0.62667 0.63050 0.65094 0.65454 0.66009 0.67070 0.67281 0.68287 0.69248 0.70621 0.71057 0.72084 0.73043 0.74489 0.75087 0.76046 0.76823 0.77490 0.78474 0.79494 0.82709 0.85275 0.89877 0.93212 0.93711 0.96217 0.97084 1.00803 1.04092 1.05764 1.09022 1.11438 1.12546 1.13875 1.14901 1.15517 1.17375 1.17587 1.18757 1.20098 1.20326 1.21497 1.23360 1.23899 1.24907 1.25100 1.27458 1.29289 1.30702 1.32099 1.35873 1.38997 1.40184 1.43329 1.44135 1.46361 1.47497 1.48041 1.49830 1.50899 1.51598 1.52565 1.53812 1.55931 1.57022 1.57675 1.58610 1.60553 1.61002 1.63381 1.64413 1.66255 1.67117 1.70062 1.70661 1.71971 1.73765 1.74354 1.78800 1.79911 1.82043 1.82485 1.83825 1.85147 1.86884 1.88019 1.89757 1.91982 1.93085 1.94590 1.95719 1.96238 1.96688 1.98776 2.02852 2.04227 2.04976 2.06924 2.10057 2.13318 2.15609 2.16556 2.18077 2.22126 2.23909 2.24505 2.29697 2.30827 2.35685 2.39922 2.45486 2.47212 2.49899 2.50405 2.50730 2.56209 2.56862 2.57759 2.61064 2.63952 2.65972 2.69804 2.70993 2.72868 2.75463 2.77415 2.79782 2.82152 2.82518 2.85629 2.86949 2.87347 2.88703 2.89527 2.92729 2.95096 2.98040 3.00134 3.00786 3.01133 3.02715 3.05351 3.06823 3.08343 3.10904 3.11906 3.15940 3.16414 3.16839 3.21409 3.22979 3.23270 3.25645 3.30854 3.34600 3.36604 3.38316 3.39146 3.45735 3.59064 3.60598 3.63997 3.67650 3.69515 3.79604 3.80271 3.87444 3.93848 3.95614 4.04715 4.06240 4.07932 4.09109 4.11128 4.17025 4.19897 4.24862 4.38374 4.48282 4.97099 4.98490 5.05729 5.07271 5.15525 5.18510 5.19075 5.39409 5.40216 5.47296 5.58201 5.59151 5.60314 5.83359 5.83986 23.77644 23.78537 23.82835 23.83153 23.90117 23.93335 23.96620 24.04995 49.85702 49.87048 49.94680 50.00226 50.00617 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 -0.092562 -0.180625 -0.155404 -0.276466 -0.277270 0.455875 -0.521528 -0.545019 0.472865 -0.585896 -0.079390 0.048394 -0.230580 0.171345 0.174550 0.213347 0.219888 0.159000 0.160372 0.161839 0.161241 0.274856 0.271168 -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 -0.092562 0.094231 0.115765 -0.276466 -0.277270 0.627221 -0.346978 -0.331672 0.692753 -0.266524 0.243690 0.048394 -0.230580 -0.00000 -3.73266964e-01 4.36960535e-01 3.66139639e-01 1.11539213e+02 9.55013773e-01 1.00901625e+02 3.15874301e+00 4.92805723e+00 9.33744175e+01 -5.1406 -3.5337 -0.0005 -0.0003 0.0002 3.9076 42.5240 46.5219 60.6239 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 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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 -687.2427893 5.957E-9 6.762E-6 0.1824062 0.1934601 -687.0493292 -687.048385 -687.0987924 8.0618875,-1.8325625,-6.229325,-0.8044138,4.1741293,-1.4310322 C01 [X(C8H10O5)] 0.3709239 0.4318128 -0.3745319 -0.7242528 0.0809341 0.0512993 0.1001209 -0.6433754 -0.0759125 -0.0249935 -0.0891619 -0.6749213 -1.158663 0.1653801 -0.4837881 0.1082581 -0.4214075 0.091608 -0.3862704 0.1179696 -0.6048076 -0.963784 0.3228774 -0.5004339 0.2894904 -0.5136103 0.2263367 -0.378056 0.1729421 -0.6616063 -0.747697 -0.2435809 0.0747012 -0.0645965 -0.775262 0.4063187 -0.0434369 0.4425338 -0.7331114 -0.618039 0.2342313 0.1066924 0.1574017 -0.4942243 -0.1943855 -0.0803123 -0.1748785 -1.0766 0.2788597 0.0393293 0.0215616 0.1569784 0.5176198 -0.0063519 0.1385928 0.0199957 0.4719674 0.462819 0.006213 -0.0051897 -0.1135717 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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:-.3765,1.6086,1.1261;-3.041,-.3904,-.7439;2.5526,-1.5603,.6796;-2.0978,-1.6336,.8745;1.6727,-1.4327,-1.3854;-.7968,1.4432,-.2401;.9034,.9736,.9959;-.7187,-.1017,-.4169;.4852,-.4457,.4876;.3456,2.1101,-1.0347;1.5726,1.7877,-.1294;-1.9896,-.8046,.0072;1.593,-1.195,-.2051;-1.7865,1.8685,-.3811;1.4193,.9661,1.9523;-.5356,-.3692,-1.4597;.1589,-1.0354,1.3454;.1745,3.1847,-1.1059;.4413,1.7081,-2.0444;2.3575,1.2387,-.6517;2.0123,2.6953,.2853;-3.8242,-.873,-.4399;3.2466,-2.0219,.1849; oldchk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction endothall CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 49 869.3935950047 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 -0.0240748627 0.000000 3.820022 0.000000 4.338320 5.889251 0.000000 3.679404 2.248197 4.655067 0.000000 4.444856 4.870067 2.248207 4.400547 0.000000 1.438926 2.941516 4.591879 3.521615 3.959976 0.000000 1.434671 4.521661 3.039843 3.977340 3.471696 2.153767 0.000000 2.328743 2.362944 3.745789 2.432362 2.903206 1.556967 2.404820 0.000000 2.317433 3.735545 2.356487 2.869327 2.427454 2.396099 1.564460 1.544648 0.000000 2.332822 4.219699 4.613187 4.861103 3.799443 1.543084 2.392916 2.531070 2.978100 0.000000 2.325418 5.138815 3.581086 5.117169 3.458133 2.396885 1.541758 2.983728 2.559557 1.558567 0.000000 3.110917 1.356843 4.653494 1.204684 3.968224 2.556694 3.536805 1.513000 2.546518 3.877363 4.407770 0.000000 3.675778 4.734120 1.355312 3.870429 1.206626 3.559865 2.573081 2.565950 1.506135 3.628764 2.983753 3.610103 0.000000 2.080240 2.609205 5.631096 3.733368 4.885972 1.086381 3.151555 2.241221 3.357234 2.243027 3.369493 2.708753 4.564745 0.000000 2.078511 5.385533 3.047493 4.504468 4.118125 3.153601 1.086731 3.365144 2.238526 3.373982 2.243237 4.305795 3.058614 4.066464 0.000000 3.259402 2.605725 3.941135 3.080245 2.452264 2.200144 3.147044 1.092083 2.200080 2.665325 3.296484 2.110796 2.605234 2.781221 4.152943 0.000000 2.706588 3.875715 2.539354 2.381733 3.147508 3.093695 2.170806 2.178941 1.090889 3.948922 3.484782 2.541800 2.118049 3.898506 2.441906 2.965692 0.000000 2.787408 4.822040 5.599906 5.683456 4.862506 2.173907 3.136546 3.474655 3.976947 1.090534 2.204538 4.673015 4.691045 2.470462 3.977979 3.641430 4.880463 0.000000 3.275777 4.268666 4.749704 5.112132 3.437334 2.204203 3.161652 2.696232 3.324417 1.090949 2.225575 4.053617 3.624524 2.784814 4.180943 2.368820 4.370034 1.769894 0.000000 3.282122 5.639742 3.105601 5.516288 2.853712 3.187629 2.213436 3.363759 2.764170 2.225761 1.090989 4.848392 2.589748 4.200316 2.781245 3.407152 3.740814 2.959590 2.414900 0.000000 2.755797 6.009735 4.307864 5.998313 4.466200 3.120067 2.167725 3.971728 3.498404 2.205204 1.090418 5.323747 3.943446 3.944446 2.474005 4.350669 4.298498 2.356386 2.978231 1.766000 0.000000 4.527409 0.968905 6.510655 2.299194 5.605683 3.817095 5.274582 3.199952 4.428789 5.161379 6.025090 1.889466 5.431837 3.416390 6.049717 3.479750 4.367959 5.735742 5.237498 6.535903 6.879234 0.000000 5.214703 6.561896 0.969218 5.402703 2.299986 5.341962 3.888599 4.446649 3.193893 5.193890 4.173012 5.378804 1.889490 6.386484 3.923136 4.443147 3.442883 6.181672 5.172215 3.481615 4.877017 7.190700 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:.3363,1.5469,-1.2013;3.0807,-.3242,.6855;-2.5115,-1.6669,-.5825;2.1347,-1.6457,-.8679;-1.5952,-1.4451,1.4585;.7864,1.4405,.1613;-.9262,.8892,-1.0227;.7466,-.0983,.395;-.4665,-.5012,-.4723;-.3551,2.1107,.9542;-1.5918,1.729,.0858;2.0246,-.7883,-.0289;-1.5436,-1.2488,.269;1.7688,1.8921,.2671;-1.4601,.8358,-1.9677;.5897,-.3317,1.4502;-.1436,-1.1144,-1.3147;-.2069,3.1907,.9832;-.4224,1.7437,1.9793;-2.354,1.1823,.6431;-2.0598,2.6111,-.3523;3.8685,-.8005,.3834;-3.1853,-2.1251,-.0578; 1.0728464 0.7536777 0.5663373 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= 2.70D-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 -687.242789339016 -687.242789339 1 6.847226741673e+02 -3.349200848387e+03 1.107865864738e+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. PT57.400S Sat May 6 22:57:49 2023 -19.18918 -19.18540 -19.14060 -19.13455 -19.13064 -10.32475 -10.32070 -10.24429 -10.24230 -10.20761 -10.20633 -10.18483 -10.18427 -1.13120 -1.12725 -1.07190 -1.04251 -1.03898 -0.83754 -0.78628 -0.78081 -0.70253 -0.65494 -0.60933 -0.60146 -0.57904 -0.54937 -0.53561 -0.50813 -0.50571 -0.50110 -0.48357 -0.47131 -0.45436 -0.43779 -0.43045 -0.42069 -0.40595 -0.39470 -0.38634 -0.37096 -0.36509 -0.35172 -0.34664 -0.34150 -0.33515 -0.30814 -0.29583 -0.28135 -0.02299 -0.01742 -0.00937 -0.00336 0.00891 0.02164 0.02845 0.03699 0.04324 0.04651 0.05093 0.06073 0.07911 0.08007 0.08355 0.08757 0.09057 0.09488 0.10821 0.11176 0.11620 0.12961 0.13197 0.13727 0.14280 0.14642 0.15381 0.15722 0.15900 0.16200 0.16440 0.17123 0.17217 0.18115 0.18598 0.19100 0.19243 0.19820 0.19937 0.20901 0.21290 0.21680 0.22951 0.23102 0.23448 0.24345 0.24834 0.26400 0.27070 0.27160 0.27753 0.28280 0.28635 0.28979 0.29843 0.30456 0.30667 0.31085 0.31760 0.32077 0.32880 0.33041 0.33627 0.34437 0.35349 0.35563 0.36231 0.36449 0.37625 0.37826 0.38285 0.39431 0.40752 0.41153 0.43003 0.43872 0.46775 0.47510 0.48382 0.49623 0.51802 0.52835 0.52951 0.53736 0.54838 0.56542 0.57392 0.60265 0.61610 0.61881 0.62667 0.63050 0.65094 0.65454 0.66009 0.67070 0.67281 0.68287 0.69248 0.70621 0.71057 0.72084 0.73043 0.74489 0.75087 0.76046 0.76823 0.77490 0.78474 0.79494 0.82709 0.85275 0.89877 0.93212 0.93711 0.96217 0.97084 1.00803 1.04092 1.05764 1.09022 1.11438 1.12546 1.13875 1.14901 1.15517 1.17375 1.17587 1.18757 1.20098 1.20326 1.21497 1.23360 1.23899 1.24907 1.25100 1.27458 1.29289 1.30702 1.32099 1.35873 1.38997 1.40184 1.43329 1.44135 1.46361 1.47497 1.48041 1.49830 1.50899 1.51598 1.52565 1.53812 1.55931 1.57022 1.57675 1.58610 1.60553 1.61002 1.63381 1.64413 1.66255 1.67117 1.70062 1.70661 1.71971 1.73765 1.74354 1.78800 1.79911 1.82043 1.82485 1.83825 1.85147 1.86884 1.88019 1.89757 1.91982 1.93085 1.94590 1.95719 1.96238 1.96688 1.98776 2.02852 2.04227 2.04976 2.06924 2.10057 2.13318 2.15609 2.16556 2.18077 2.22126 2.23909 2.24505 2.29697 2.30827 2.35685 2.39922 2.45486 2.47212 2.49899 2.50405 2.50730 2.56209 2.56862 2.57759 2.61064 2.63952 2.65972 2.69804 2.70993 2.72868 2.75463 2.77415 2.79782 2.82152 2.82518 2.85629 2.86949 2.87347 2.88703 2.89527 2.92729 2.95096 2.98040 3.00134 3.00786 3.01133 3.02715 3.05351 3.06823 3.08343 3.10904 3.11906 3.15940 3.16414 3.16839 3.21409 3.22979 3.23270 3.25645 3.30854 3.34600 3.36604 3.38316 3.39146 3.45735 3.59064 3.60598 3.63997 3.67650 3.69515 3.79604 3.80271 3.87444 3.93848 3.95614 4.04715 4.06240 4.07932 4.09109 4.11128 4.17025 4.19897 4.24862 4.38374 4.48282 4.97099 4.98490 5.05729 5.07271 5.15525 5.18510 5.19075 5.39409 5.40216 5.47296 5.58201 5.59151 5.60314 5.83359 5.83986 23.77644 23.78537 23.82835 23.83153 23.90117 23.93335 23.96620 24.04995 49.85702 49.87048 49.94680 50.00226 50.00617 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 -0.092562 -0.180625 -0.155404 -0.276468 -0.277270 0.455875 -0.521529 -0.545019 0.472865 -0.585896 -0.079390 0.048395 -0.230580 0.171346 0.174550 0.213347 0.219888 0.159000 0.160372 0.161839 0.161241 0.274856 0.271168 -0.00000 -0.9487 1.1106 0.9306 1.7320 -63.8061 -77.0720 -83.5265 1.6077 5.1413 1.7938 10.9955 -2.2705 -8.7250 1.6077 5.1413 1.7938 20.8828 -7.7089 -6.4339 -15.0026 -21.6741 3.1314 0.9955 3.1131 8.6179 -5.8699 -1017.3799 -920.7422 -390.6102 35.7262 2.9978 53.2936 -1.1519 19.0836 7.2131 -335.7737 -323.5601 -248.5791 -27.1031 22.0000 -12.4957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-05-06T00:00:00.000 0 Wavefunction endothall CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-687.2427893 RMSD=9.816e-09 Dipole=0.3709234,0.4318151,-0.3745381 Quadrupole=8.0618951,-1.8325707,-6.2293244,-0.804425,4.1741387,-1.431025 PG=C01 [X(C8H10O5)] 0 -0.37649841 1.6086100688 1.1261214594 0 -3.0410189641 -0.3903691279 -0.7438996794 0 2.5525592666 -1.5603412601 0.6795904391 0 -2.0978476625 -1.633560375 0.8745238462 0 1.6727425245 -1.4327307097 -1.3853725963 0 -0.7967834538 1.4432326618 -0.2400842932 0 0.9033688931 0.9735836596 0.9958858641 0 -0.7186883744 -0.1016932202 -0.4168664552 0 0.4852460149 -0.4457106102 0.4876403343 0 0.3455844562 2.1100724464 -1.0347091915 0 1.5726350849 1.7877084762 -0.129414127 0 -1.9896475011 -0.8045739783 0.0071495969 0 1.5929985801 -1.1950156459 -0.2050855051 0 -1.7864701644 1.8684942641 -0.3811397162 0 1.4192818022 0.9661307403 1.9523175818 0 -0.5356397059 -0.3691912305 -1.4597394836 0 0.1589417123 -1.0354055395 1.3454419474 0 0.1745005356 3.1847493916 -1.10587892 0 0.4413427429 1.7080736824 -2.0443610939 0 2.357537109 1.23867323 -0.6516641917 0 2.0123386475 2.6952870979 0.2852828411 0 -3.8242015441 -0.8730239127 -0.4398495142 0 3.2465754123 -2.0219031761 0.1849330953 Gaussian 16 6-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 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:-.3765,1.6086,1.1261;-3.041,-.3904,-.7439;2.5526,-1.5603,.6796;-2.0978,-1.6336,.8745;1.6727,-1.4327,-1.3854;-.7968,1.4432,-.2401;.9034,.9736,.9959;-.7187,-.1017,-.4169;.4852,-.4457,.4876;.3456,2.1101,-1.0347;1.5726,1.7877,-.1294;-1.9896,-.8046,.0072;1.593,-1.195,-.2051;-1.7865,1.8685,-.3811;1.4193,.9661,1.9523;-.5356,-.3692,-1.4597;.1589,-1.0354,1.3454;.1745,3.1847,-1.1059;.4413,1.7081,-2.0444;2.3575,1.2387,-.6517;2.0123,2.6953,.2853;-3.8242,-.873,-.4399;3.2466,-2.0219,.1849; oldchk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum endothall CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 49 869.3935950047 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 -0.0240748627 0.000000 3.820022 0.000000 4.338320 5.889251 0.000000 3.679404 2.248197 4.655067 0.000000 4.444856 4.870067 2.248207 4.400547 0.000000 1.438926 2.941516 4.591879 3.521615 3.959976 0.000000 1.434671 4.521661 3.039843 3.977340 3.471696 2.153767 0.000000 2.328743 2.362944 3.745789 2.432362 2.903206 1.556967 2.404820 0.000000 2.317433 3.735545 2.356487 2.869327 2.427454 2.396099 1.564460 1.544648 0.000000 2.332822 4.219699 4.613187 4.861103 3.799443 1.543084 2.392916 2.531070 2.978100 0.000000 2.325418 5.138815 3.581086 5.117169 3.458133 2.396885 1.541758 2.983728 2.559557 1.558567 0.000000 3.110917 1.356843 4.653494 1.204684 3.968224 2.556694 3.536805 1.513000 2.546518 3.877363 4.407770 0.000000 3.675778 4.734120 1.355312 3.870429 1.206626 3.559865 2.573081 2.565950 1.506135 3.628764 2.983753 3.610103 0.000000 2.080240 2.609205 5.631096 3.733368 4.885972 1.086381 3.151555 2.241221 3.357234 2.243027 3.369493 2.708753 4.564745 0.000000 2.078511 5.385533 3.047493 4.504468 4.118125 3.153601 1.086731 3.365144 2.238526 3.373982 2.243237 4.305795 3.058614 4.066464 0.000000 3.259402 2.605725 3.941135 3.080245 2.452264 2.200144 3.147044 1.092083 2.200080 2.665325 3.296484 2.110796 2.605234 2.781221 4.152943 0.000000 2.706588 3.875715 2.539354 2.381733 3.147508 3.093695 2.170806 2.178941 1.090889 3.948922 3.484782 2.541800 2.118049 3.898506 2.441906 2.965692 0.000000 2.787408 4.822040 5.599906 5.683456 4.862506 2.173907 3.136546 3.474655 3.976947 1.090534 2.204538 4.673015 4.691045 2.470462 3.977979 3.641430 4.880463 0.000000 3.275777 4.268666 4.749704 5.112132 3.437334 2.204203 3.161652 2.696232 3.324417 1.090949 2.225575 4.053617 3.624524 2.784814 4.180943 2.368820 4.370034 1.769894 0.000000 3.282122 5.639742 3.105601 5.516288 2.853712 3.187629 2.213436 3.363759 2.764170 2.225761 1.090989 4.848392 2.589748 4.200316 2.781245 3.407152 3.740814 2.959590 2.414900 0.000000 2.755797 6.009735 4.307864 5.998313 4.466200 3.120067 2.167725 3.971728 3.498404 2.205204 1.090418 5.323747 3.943446 3.944446 2.474005 4.350669 4.298498 2.356386 2.978231 1.766000 0.000000 4.527409 0.968905 6.510655 2.299194 5.605683 3.817095 5.274582 3.199952 4.428789 5.161379 6.025090 1.889466 5.431837 3.416390 6.049717 3.479750 4.367959 5.735742 5.237498 6.535903 6.879234 0.000000 5.214703 6.561896 0.969218 5.402703 2.299986 5.341962 3.888599 4.446649 3.193893 5.193890 4.173012 5.378804 1.889490 6.386484 3.923136 4.443147 3.442883 6.181672 5.172215 3.481615 4.877017 7.190700 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:.3363,1.5469,-1.2013;3.0807,-.3242,.6855;-2.5115,-1.6669,-.5825;2.1347,-1.6457,-.8679;-1.5952,-1.4451,1.4585;.7864,1.4405,.1613;-.9262,.8892,-1.0227;.7466,-.0983,.395;-.4665,-.5012,-.4723;-.3551,2.1107,.9542;-1.5918,1.729,.0858;2.0246,-.7883,-.0289;-1.5436,-1.2488,.269;1.7688,1.8921,.2671;-1.4601,.8358,-1.9677;.5897,-.3317,1.4502;-.1436,-1.1144,-1.3147;-.2069,3.1907,.9832;-.4224,1.7437,1.9793;-2.354,1.1823,.6431;-2.0598,2.6111,-.3523;3.8685,-.8005,.3834;-3.1853,-2.1251,-.0578; 1.0728464 0.7536777 0.5663373 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= 2.70D-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 -687.242789339016 -687.242789339 1 6.847226741673e+02 -3.349200848387e+03 1.107865864738e+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 5.7075 217.23 0.0035 0.000 47 50 0.35267 47 51 -0.17988 48 50 0.37025 48 51 -0.11556 49 50 0.38573 49 51 -0.17111 -687.033043549 2 Singlet-A 5.7587 215.30 0.0028 0.000 47 50 -0.13319 47 51 -0.17851 48 50 0.27380 48 51 0.48706 48 52 0.13074 49 50 -0.19003 49 51 -0.24456 3 Singlet-A 6.2674 197.82 0.0114 0.000 47 50 -0.22844 48 51 0.29073 49 50 0.48372 49 51 0.34404 4 Singlet-A 6.3933 193.93 0.0195 0.000 47 50 0.16089 47 51 -0.12768 48 50 0.30350 49 50 -0.27594 49 51 0.53233 5 Singlet-A 6.6683 185.93 0.0207 0.000 49 52 0.67582 49 54 0.10793 6 Singlet-A 6.8194 181.81 0.0067 0.000 47 50 0.46177 47 51 -0.18480 48 50 -0.40672 48 51 0.28039 7 Singlet-A 6.8622 180.68 0.0576 0.000 47 51 0.14247 47 53 0.11084 48 51 0.10214 48 52 -0.32536 49 53 0.55641 8 Singlet-A 7.0280 176.42 0.0208 0.000 47 50 -0.14712 47 51 -0.34061 48 51 -0.21529 48 52 0.31389 48 53 0.18761 49 53 0.36622 9 Singlet-A 7.0532 175.78 0.0053 0.000 47 50 0.15025 47 51 0.42139 47 52 -0.14281 48 52 0.21352 48 53 0.36256 49 54 0.24587 10 Singlet-A 7.1310 173.87 0.0073 0.000 47 51 0.23167 47 52 0.28407 48 52 0.37517 48 53 -0.22210 49 53 0.19012 49 54 -0.31351 PT3381.400S Sat May 6 23:04:54 2023 -19.18918 -19.18540 -19.14060 -19.13455 -19.13064 -10.32475 -10.32070 -10.24429 -10.24230 -10.20761 -10.20633 -10.18483 -10.18427 -1.13120 -1.12725 -1.07190 -1.04251 -1.03898 -0.83754 -0.78628 -0.78081 -0.70253 -0.65494 -0.60933 -0.60146 -0.57904 -0.54937 -0.53561 -0.50813 -0.50571 -0.50110 -0.48357 -0.47131 -0.45436 -0.43779 -0.43045 -0.42069 -0.40595 -0.39470 -0.38634 -0.37096 -0.36509 -0.35172 -0.34664 -0.34150 -0.33515 -0.30814 -0.29583 -0.28135 -0.02299 -0.01742 -0.00937 -0.00336 0.00891 0.02164 0.02845 0.03699 0.04324 0.04651 0.05093 0.06073 0.07911 0.08007 0.08355 0.08757 0.09057 0.09488 0.10821 0.11176 0.11620 0.12961 0.13197 0.13727 0.14280 0.14642 0.15381 0.15722 0.15900 0.16200 0.16440 0.17123 0.17217 0.18115 0.18598 0.19100 0.19243 0.19820 0.19937 0.20901 0.21290 0.21680 0.22951 0.23102 0.23448 0.24345 0.24834 0.26400 0.27070 0.27160 0.27753 0.28280 0.28635 0.28979 0.29843 0.30456 0.30667 0.31085 0.31760 0.32077 0.32880 0.33041 0.33627 0.34437 0.35349 0.35563 0.36231 0.36449 0.37625 0.37826 0.38285 0.39431 0.40752 0.41153 0.43003 0.43872 0.46775 0.47510 0.48382 0.49623 0.51802 0.52835 0.52951 0.53736 0.54838 0.56542 0.57392 0.60265 0.61610 0.61881 0.62667 0.63050 0.65094 0.65454 0.66009 0.67070 0.67281 0.68287 0.69248 0.70621 0.71057 0.72084 0.73043 0.74489 0.75087 0.76046 0.76823 0.77490 0.78474 0.79494 0.82709 0.85275 0.89877 0.93212 0.93711 0.96217 0.97084 1.00803 1.04092 1.05764 1.09022 1.11438 1.12546 1.13875 1.14901 1.15517 1.17375 1.17587 1.18757 1.20098 1.20326 1.21497 1.23360 1.23899 1.24907 1.25100 1.27458 1.29289 1.30702 1.32099 1.35873 1.38997 1.40184 1.43329 1.44135 1.46361 1.47497 1.48041 1.49830 1.50899 1.51598 1.52565 1.53812 1.55931 1.57022 1.57675 1.58610 1.60553 1.61002 1.63381 1.64413 1.66255 1.67117 1.70062 1.70661 1.71971 1.73765 1.74354 1.78800 1.79911 1.82043 1.82485 1.83825 1.85147 1.86884 1.88019 1.89757 1.91982 1.93085 1.94590 1.95719 1.96238 1.96688 1.98776 2.02852 2.04227 2.04976 2.06924 2.10057 2.13318 2.15609 2.16556 2.18077 2.22126 2.23909 2.24505 2.29697 2.30827 2.35685 2.39922 2.45486 2.47212 2.49899 2.50405 2.50730 2.56209 2.56862 2.57759 2.61064 2.63952 2.65972 2.69804 2.70993 2.72868 2.75463 2.77415 2.79782 2.82152 2.82518 2.85629 2.86949 2.87347 2.88703 2.89527 2.92729 2.95096 2.98040 3.00134 3.00786 3.01133 3.02715 3.05351 3.06823 3.08343 3.10904 3.11906 3.15940 3.16414 3.16839 3.21409 3.22979 3.23270 3.25645 3.30854 3.34600 3.36604 3.38316 3.39146 3.45735 3.59064 3.60598 3.63997 3.67650 3.69515 3.79604 3.80271 3.87444 3.93848 3.95614 4.04715 4.06240 4.07932 4.09109 4.11128 4.17025 4.19897 4.24862 4.38374 4.48282 4.97099 4.98490 5.05729 5.07271 5.15525 5.18510 5.19075 5.39409 5.40216 5.47296 5.58201 5.59151 5.60314 5.83359 5.83986 23.77644 23.78537 23.82835 23.83153 23.90117 23.93335 23.96620 24.04995 49.85702 49.87048 49.94680 50.00226 50.00617 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 -0.092562 -0.180625 -0.155404 -0.276468 -0.277270 0.455875 -0.521529 -0.545019 0.472865 -0.585896 -0.079390 0.048395 -0.230580 0.171346 0.174550 0.213347 0.219888 0.159000 0.160372 0.161839 0.161241 0.274856 0.271168 -0.00000 -0.9487 1.1106 0.9306 1.7320 -63.8061 -77.0720 -83.5265 1.6077 5.1413 1.7938 10.9955 -2.2705 -8.7250 1.6077 5.1413 1.7938 20.8828 -7.7089 -6.4339 -15.0026 -21.6741 3.1314 0.9955 3.1131 8.6179 -5.8699 -1017.3799 -920.7422 -390.6102 35.7262 2.9978 53.2936 -1.1519 19.0836 7.2131 -335.7737 -323.5601 -248.5791 -27.1031 22.0000 -12.4957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-05-06T00:00:00.000 0 Electronic spectrum endothall CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-687.2427893 RMSD=9.827e-09 PG=C01 [X(C8H10O5)] 0 -0.37649841 1.6086100688 1.1261214594 0 -3.0410189641 -0.3903691279 -0.7438996794 0 2.5525592666 -1.5603412601 0.6795904391 0 -2.0978476625 -1.633560375 0.8745238462 0 1.6727425245 -1.4327307097 -1.3853725963 0 -0.7967834538 1.4432326618 -0.2400842932 0 0.9033688931 0.9735836596 0.9958858641 0 -0.7186883744 -0.1016932202 -0.4168664552 0 0.4852460149 -0.4457106102 0.4876403343 0 0.3455844562 2.1100724464 -1.0347091915 0 1.5726350849 1.7877084762 -0.129414127 0 -1.9896475011 -0.8045739783 0.0071495969 0 1.5929985801 -1.1950156459 -0.2050855051 0 -1.7864701644 1.8684942641 -0.3811397162 0 1.4192818022 0.9661307403 1.9523175818 0 -0.5356397059 -0.3691912305 -1.4597394836 0 0.1589417123 -1.0354055395 1.3454419474 0 0.1745005356 3.1847493916 -1.10587892 0 0.4413427429 1.7080736824 -2.0443610939 0 2.357537109 1.23867323 -0.6516641917 0 2.0123386475 2.6952870979 0.2852828411 0 -3.8242015441 -0.8730239127 -0.4398495142 0 3.2465754123 -2.0219031761 0.1849330953 Gaussian 16 6-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 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:-.3765,1.6086,1.1261;-3.041,-.3904,-.7439;2.5526,-1.5603,.6796;-2.0978,-1.6336,.8745;1.6727,-1.4327,-1.3854;-.7968,1.4432,-.2401;.9034,.9736,.9959;-.7187,-.1017,-.4169;.4852,-.4457,.4876;.3456,2.1101,-1.0347;1.5726,1.7877,-.1294;-1.9896,-.8046,.0072;1.593,-1.195,-.2051;-1.7865,1.8685,-.3811;1.4193,.9661,1.9523;-.5356,-.3692,-1.4597;.1589,-1.0354,1.3454;.1745,3.1847,-1.1059;.4413,1.7081,-2.0444;2.3575,1.2387,-.6517;2.0123,2.6953,.2853;-3.8242,-.873,-.4399;3.2466,-2.0219,.1849; oldchk=/home/apulgar/almacen/pesticidas/31_herbicides/endothall/gaussian/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point endothall CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 49 869.3935950047 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 -0.0240748627 0.000000 3.820022 0.000000 4.338320 5.889251 0.000000 3.679404 2.248197 4.655067 0.000000 4.444856 4.870067 2.248207 4.400547 0.000000 1.438926 2.941516 4.591879 3.521615 3.959976 0.000000 1.434671 4.521661 3.039843 3.977340 3.471696 2.153767 0.000000 2.328743 2.362944 3.745789 2.432362 2.903206 1.556967 2.404820 0.000000 2.317433 3.735545 2.356487 2.869327 2.427454 2.396099 1.564460 1.544648 0.000000 2.332822 4.219699 4.613187 4.861103 3.799443 1.543084 2.392916 2.531070 2.978100 0.000000 2.325418 5.138815 3.581086 5.117169 3.458133 2.396885 1.541758 2.983728 2.559557 1.558567 0.000000 3.110917 1.356843 4.653494 1.204684 3.968224 2.556694 3.536805 1.513000 2.546518 3.877363 4.407770 0.000000 3.675778 4.734120 1.355312 3.870429 1.206626 3.559865 2.573081 2.565950 1.506135 3.628764 2.983753 3.610103 0.000000 2.080240 2.609205 5.631096 3.733368 4.885972 1.086381 3.151555 2.241221 3.357234 2.243027 3.369493 2.708753 4.564745 0.000000 2.078511 5.385533 3.047493 4.504468 4.118125 3.153601 1.086731 3.365144 2.238526 3.373982 2.243237 4.305795 3.058614 4.066464 0.000000 3.259402 2.605725 3.941135 3.080245 2.452264 2.200144 3.147044 1.092083 2.200080 2.665325 3.296484 2.110796 2.605234 2.781221 4.152943 0.000000 2.706588 3.875715 2.539354 2.381733 3.147508 3.093695 2.170806 2.178941 1.090889 3.948922 3.484782 2.541800 2.118049 3.898506 2.441906 2.965692 0.000000 2.787408 4.822040 5.599906 5.683456 4.862506 2.173907 3.136546 3.474655 3.976947 1.090534 2.204538 4.673015 4.691045 2.470462 3.977979 3.641430 4.880463 0.000000 3.275777 4.268666 4.749704 5.112132 3.437334 2.204203 3.161652 2.696232 3.324417 1.090949 2.225575 4.053617 3.624524 2.784814 4.180943 2.368820 4.370034 1.769894 0.000000 3.282122 5.639742 3.105601 5.516288 2.853712 3.187629 2.213436 3.363759 2.764170 2.225761 1.090989 4.848392 2.589748 4.200316 2.781245 3.407152 3.740814 2.959590 2.414900 0.000000 2.755797 6.009735 4.307864 5.998313 4.466200 3.120067 2.167725 3.971728 3.498404 2.205204 1.090418 5.323747 3.943446 3.944446 2.474005 4.350669 4.298498 2.356386 2.978231 1.766000 0.000000 4.527409 0.968905 6.510655 2.299194 5.605683 3.817095 5.274582 3.199952 4.428789 5.161379 6.025090 1.889466 5.431837 3.416390 6.049717 3.479750 4.367959 5.735742 5.237498 6.535903 6.879234 0.000000 5.214703 6.561896 0.969218 5.402703 2.299986 5.341962 3.888599 4.446649 3.193893 5.193890 4.173012 5.378804 1.889490 6.386484 3.923136 4.443147 3.442883 6.181672 5.172215 3.481615 4.877017 7.190700 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:.3363,1.5469,-1.2013;3.0807,-.3242,.6855;-2.5115,-1.6669,-.5825;2.1347,-1.6457,-.8679;-1.5952,-1.4451,1.4585;.7864,1.4405,.1613;-.9262,.8892,-1.0227;.7466,-.0983,.395;-.4665,-.5012,-.4723;-.3551,2.1107,.9542;-1.5918,1.729,.0858;2.0246,-.7883,-.0289;-1.5436,-1.2488,.269;1.7688,1.8921,.2671;-1.4601,.8358,-1.9677;.5897,-.3317,1.4502;-.1436,-1.1144,-1.3147;-.2069,3.1907,.9832;-.4224,1.7437,1.9793;-2.354,1.1823,.6431;-2.0598,2.6111,-.3523;3.8685,-.8005,.3834;-3.1853,-2.1251,-.0578; 1.0728464 0.7536777 0.5663373 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= 1.51D-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 -687.245558340839 -687.287743791677 -0.042185450838 -687.287689915831 0.000053875847 -687.288055799375 -0.000365883544 -687.288091290341 -0.000035490966 -687.288094419821 -0.000003129481 -687.288094962955 -0.000000543133 -687.288095015134 -0.000000052180 -687.288095016980 -0.000000001846 -687.288095017320 -0.000000000340 -687.288095017356 -0.000000000036 -687.288095017 11 6.845000755127e+02 -3.349263941623e+03 1.108106250950e+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. PT3140.600S Sat May 6 23:11:27 2023 -19.18804 -19.18446 -19.14088 -19.13188 -19.12821 -10.32091 -10.31707 -10.24241 -10.24050 -10.20524 -10.20393 -10.18315 -10.18267 -1.12646 -1.12271 -1.06855 -1.03796 -1.03464 -0.83528 -0.78447 -0.77866 -0.70008 -0.65196 -0.60764 -0.59992 -0.57642 -0.54746 -0.53358 -0.50664 -0.50409 -0.49956 -0.48166 -0.46951 -0.45292 -0.43657 -0.42895 -0.41934 -0.40439 -0.39314 -0.38480 -0.37010 -0.36396 -0.35099 -0.34541 -0.34045 -0.33373 -0.30678 -0.29418 -0.28109 -0.02101 -0.01563 -0.00989 -0.00326 0.00799 0.02056 0.02779 0.03587 0.04192 0.04546 0.04979 0.05922 0.07735 0.07861 0.08210 0.08540 0.08882 0.09363 0.10688 0.10924 0.11449 0.12593 0.13021 0.13462 0.13979 0.14365 0.15077 0.15349 0.15571 0.15853 0.16140 0.16717 0.16860 0.17797 0.17930 0.18539 0.18889 0.19303 0.19497 0.20443 0.20904 0.21359 0.22143 0.22254 0.22925 0.23644 0.24060 0.25346 0.25836 0.26238 0.26568 0.27212 0.27779 0.28147 0.28897 0.29367 0.29489 0.29935 0.30755 0.31027 0.31597 0.32335 0.32399 0.32880 0.33843 0.34231 0.34317 0.34810 0.35381 0.35779 0.36739 0.37577 0.38107 0.38267 0.38692 0.39769 0.40117 0.40905 0.41646 0.42426 0.44258 0.45336 0.46154 0.47130 0.48043 0.48416 0.48809 0.50146 0.50961 0.51854 0.52385 0.53176 0.53415 0.54438 0.54722 0.55597 0.55856 0.57023 0.57898 0.58462 0.59129 0.60056 0.61078 0.61816 0.62318 0.62704 0.63179 0.64591 0.65244 0.66279 0.66593 0.66797 0.67261 0.68476 0.68630 0.69425 0.71059 0.72204 0.72978 0.73743 0.74413 0.76274 0.76797 0.77989 0.78960 0.79224 0.80859 0.81600 0.83095 0.83489 0.84245 0.85817 0.86845 0.88212 0.88586 0.89625 0.90896 0.92231 0.92763 0.93854 0.95396 0.96593 0.97603 0.97719 0.99446 1.00053 1.01816 1.02780 1.03552 1.04404 1.05464 1.06013 1.06488 1.07280 1.08208 1.08735 1.09647 1.10111 1.11454 1.12483 1.13465 1.13818 1.15151 1.15688 1.16125 1.16931 1.17803 1.18313 1.18553 1.19468 1.19771 1.20358 1.22316 1.22847 1.23304 1.24746 1.25065 1.25472 1.26520 1.27935 1.28362 1.28928 1.31355 1.32305 1.32722 1.33597 1.34087 1.35327 1.36088 1.37164 1.38426 1.38831 1.39879 1.41349 1.41909 1.42561 1.43126 1.43378 1.44701 1.45297 1.45772 1.46805 1.48905 1.49076 1.51155 1.51579 1.52671 1.53077 1.54052 1.55002 1.56611 1.57461 1.59618 1.61535 1.61775 1.62764 1.64819 1.65349 1.66051 1.68338 1.69587 1.70866 1.72388 1.74141 1.75373 1.76949 1.77387 1.79573 1.80398 1.82808 1.83594 1.84746 1.85550 1.86932 1.88748 1.90184 1.91636 1.93839 1.94328 1.96566 1.97393 1.98045 2.00304 2.01619 2.04720 2.06015 2.06592 2.08566 2.10136 2.10708 2.12459 2.13581 2.17210 2.17775 2.19037 2.20198 2.23462 2.25612 2.27533 2.28238 2.29571 2.31706 2.33425 2.35284 2.38802 2.40369 2.42062 2.42902 2.46476 2.47260 2.48453 2.52096 2.57210 2.58531 2.64409 2.70543 2.72715 2.75199 2.78492 2.80376 2.82992 2.83787 2.87441 2.87792 2.89990 2.91436 2.92847 2.93510 2.94352 2.95961 2.96920 2.98218 2.99161 2.99378 3.02665 3.03909 3.06044 3.07273 3.08479 3.09657 3.10735 3.12653 3.14206 3.14623 3.15481 3.17269 3.18616 3.19276 3.21055 3.22263 3.22719 3.24325 3.25454 3.26651 3.28017 3.29694 3.31068 3.32166 3.34421 3.35086 3.37413 3.38386 3.39674 3.41625 3.42463 3.43024 3.43777 3.44604 3.48538 3.49700 3.51685 3.52399 3.54743 3.56840 3.58050 3.59348 3.60046 3.60874 3.61548 3.66237 3.68092 3.68660 3.71553 3.72651 3.76190 3.78060 3.78544 3.79610 3.81610 3.82159 3.84318 3.86778 3.87553 3.90168 3.92089 3.96194 3.96340 3.97848 3.98539 3.99980 4.00473 4.01495 4.02335 4.05769 4.08848 4.09233 4.12360 4.13472 4.15713 4.17666 4.21271 4.21922 4.23346 4.24318 4.26248 4.27879 4.29506 4.31677 4.34614 4.37377 4.40578 4.41679 4.43673 4.45116 4.46233 4.48194 4.51212 4.52870 4.54616 4.58595 4.59486 4.60851 4.65113 4.65494 4.67540 4.69495 4.70401 4.72567 4.75456 4.76864 4.79784 4.80244 4.82548 4.83039 4.91935 4.92838 4.94717 5.02587 5.03746 5.04909 5.05939 5.08155 5.10948 5.12786 5.14001 5.17135 5.18263 5.18840 5.24426 5.28086 5.30305 5.31542 5.36786 5.38904 5.39870 5.43229 5.43551 5.45621 5.48591 5.49048 5.49799 5.51656 5.53490 5.56164 5.56971 5.57984 5.60038 5.62223 5.65975 5.66775 5.67036 5.68252 5.72258 5.73860 5.76945 5.77880 5.79470 5.80846 5.84248 5.86592 5.90010 5.95038 5.95455 5.97609 5.99879 6.01722 6.03041 6.14476 6.32914 6.34029 6.35219 6.37846 6.46074 6.56392 6.83065 6.83720 6.93686 6.94856 7.07556 7.08484 7.16785 7.23539 7.27470 7.31261 7.33502 7.35153 7.35526 7.38045 7.40124 7.45370 7.51853 7.53025 7.53393 7.59667 7.66153 7.67607 7.68391 7.71171 7.74928 7.76649 7.80618 7.81842 7.87783 7.95377 8.02839 8.05120 8.07837 8.11771 8.22747 8.26069 8.30960 8.35039 8.39608 8.52133 8.56886 8.62361 8.74304 8.78557 8.93916 9.10825 14.35993 14.36848 14.38719 14.40017 14.42402 14.42856 14.45710 14.46087 14.47209 14.47432 14.52840 14.54951 14.60067 14.67967 14.68678 14.73504 14.74387 14.84133 14.85594 14.86883 15.02611 15.02919 15.19020 15.23079 15.23212 24.24118 24.43260 24.44437 24.49878 24.52723 24.57805 25.05248 25.06156 50.17487 50.19016 50.29989 50.48426 50.49966 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 -0.754183 -0.544391 -0.561002 -0.750469 -0.764983 0.535686 0.253673 -0.455438 -0.038083 -0.277809 -0.243158 1.006357 0.914609 0.128058 0.129312 0.163235 0.144141 0.138304 0.160173 0.162559 0.141095 0.257855 0.254460 -0.00000 -0.9160 1.1833 0.8478 1.7199 -63.9399 -76.8746 -82.8893 1.7465 5.3002 1.7840 10.6280 -2.3067 -8.3214 1.7465 5.3002 1.7840 20.5913 -7.6757 -6.5747 -14.6412 -20.9218 3.0600 1.1408 2.9835 7.9598 -6.0920 -1020.4648 -919.9048 -388.3472 36.9568 5.4109 52.6932 -1.3988 18.7431 6.4272 -336.2342 -321.1496 -246.6742 -25.7341 21.4868 -11.5934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-05-06T00:00:00.000 0 Single Point endothall CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-687.288095 RMSD=7.898e-09 Dipole=0.3567716,0.4612698,-0.3432426 Quadrupole=7.7888371,-1.8631015,-5.9257356,-0.9091417,4.2843753,-1.4112304 PG=C01 [X(C8H10O5)] 0 -0.37649841 1.6086100688 1.1261214594 0 -3.0410189641 -0.3903691279 -0.7438996794 0 2.5525592666 -1.5603412601 0.6795904391 0 -2.0978476625 -1.633560375 0.8745238462 0 1.6727425245 -1.4327307097 -1.3853725963 0 -0.7967834538 1.4432326618 -0.2400842932 0 0.9033688931 0.9735836596 0.9958858641 0 -0.7186883744 -0.1016932202 -0.4168664552 0 0.4852460149 -0.4457106102 0.4876403343 0 0.3455844562 2.1100724464 -1.0347091915 0 1.5726350849 1.7877084762 -0.129414127 0 -1.9896475011 -0.8045739783 0.0071495969 0 1.5929985801 -1.1950156459 -0.2050855051 0 -1.7864701644 1.8684942641 -0.3811397162 0 1.4192818022 0.9661307403 1.9523175818 0 -0.5356397059 -0.3691912305 -1.4597394836 0 0.1589417123 -1.0354055395 1.3454419474 0 0.1745005356 3.1847493916 -1.10587892 0 0.4413427429 1.7080736824 -2.0443610939 0 2.357537109 1.23867323 -0.6516641917 0 2.0123386475 2.6952870979 0.2852828411 0 -3.8242015441 -0.8730239127 -0.4398495142 0 3.2465754123 -2.0219031761 0.1849330953