Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF10 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9881,-.338,-1.2866;-.7451,.1812,1.8449;-1.5634,-.4945,-2.0391;-.3985,1.0794,-1.1487;.1863,-1.2836,-1.1879;1.5333,1.0357,-.2151;-2.0118,-.7595,.9824;-1.7216,-1.6488,1.2029;-.0148,.6713,2.2731;.7355,.5426,1.6733;-1.6538,-.6032,.0351;1.8046,-.4626,-.1256;1.0273,-1.8437,-1.0252;1.519,-1.7875,-1.8494;.0599,1.9644,-.953;-.2772,2.2064,-.0853;2.0948,.3917,.2555; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187271/Gau-20400.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187271/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 2 2 4 5 6 6 7 7 9 10 12 12 13 15 3 4 5 11 7 9 15 13 15 17 8 11 10 17 13 17 14 16 0.96 1.5413 1.5111 1.5035 1.7982 0.9782 1.0157 1.0234 1.8915 0.9755 0.9611 1.0247 0.9691 1.9699 1.8224 0.9794 0.9614 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 15 2 2 8 2 5 5 12 4 4 6 6 6 10 1 1 1 1 1 1 6 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 11 5 11 11 17 8 11 11 10 12 14 14 6 16 16 10 12 12 116.6975 114.5151 113.2635 105.8047 104.65 100.154 163.8908 99.2828 96.745 104.3421 103.9195 90.8114 104.5973 99.2452 89.9422 103.5884 92.5593 84.2309 102.5633 98.1902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 1 1 9 1 13 7 1 1 9 1 13 2 4 5 10 11 12 2 4 5 10 11 12 9 15 13 17 7 17 9 15 13 17 7 17 4 2 6 1 10 2 4 2 6 1 10 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.7625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9229 173.2941 173.4382 173.9894 176.4788 182.9311 175.3088 176.7341 174.9604 181.0733 191.1858 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 3 3 4 4 5 5 3 3 4 4 11 11 3 3 5 5 11 11 8 11 17 17 15 15 2 2 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 6 6 6 6 9 9 13 13 13 13 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 15 15 17 17 17 17 17 17 17 17 2 8 2 8 2 8 12 14 12 14 12 14 6 16 6 16 6 16 10 10 4 16 10 12 6 12 6 10 6 10 -162.601 96.9923 -33.9 -134.3067 74.7062 -25.7005 153.6999 55.0749 23.4848 -75.1402 -84.0633 177.3116 -147.2129 121.0178 -18.0906 -109.8599 85.9657 -5.8035 75.3156 -30.1979 -37.0415 66.5581 -44.237 52.8966 73.0733 -28.5552 -24.3268 60.4839 80.0002 164.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 293.2648310920 17 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=141 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= 198 RedAO= T EigKep= 3.01D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 41 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00067 0.00210 0.00342 0.00474 0.00651 0.00769 0.01013 0.01113 0.01378 0.01444 0.01743 0.02192 0.02500 0.02791 0.03214 0.03783 0.04597 0.04912 0.04949 0.05712 0.05956 0.06272 0.06544 0.07176 0.07527 0.08100 0.08548 0.09579 0.09749 0.10565 0.10984 0.12541 0.16737 0.40307 0.41902 0.42897 0.48432 0.49833 0.51780 0.52818 0.55243 0.55301 0.55429 0.59726 -5.53493635e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.82030 2.98876 3.00836 2.97947 3.44713 1.85363 1.92054 1.91741 3.47509 1.85472 1.82227 1.92217 1.84911 3.52229 3.48073 1.85425 1.82231 1.82231 2.02253 2.02779 1.98184 1.77410 1.89037 1.73532 2.92447 1.87409 1.73534 1.83902 1.81890 1.59594 1.84139 1.90006 1.59085 1.83954 1.89634 1.65436 1.79457 1.69540 3.10181 3.07148 3.02017 3.05896 3.04462 3.01276 3.14568 3.03008 3.04648 3.13532 3.11204 3.33082 -3.04493 1.31239 -0.77189 -2.69775 1.06044 -0.86542 2.68255 0.78207 0.45909 -1.44140 -1.46268 2.92002 -2.69627 1.69290 -0.49059 -2.38460 1.30747 -0.58655 1.74419 -0.16341 -0.00836 1.85359 -1.22955 0.48875 1.04026 -0.76334 -0.41374 1.24781 1.42582 3.08736 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00019 -0.00007 0.00023 0.00033 -0.00002 0.00002 -0.00000 -0.00015 0.00001 0.00000 -0.00003 0.00002 -0.00013 0.00025 -0.00001 -0.00001 -0.00001 0.00009 -0.00005 -0.00030 0.00033 0.00049 -0.00056 0.00018 0.00040 -0.00027 -0.00006 0.00000 0.00012 0.00009 -0.00031 0.00007 0.00012 0.00020 -0.00015 0.00004 0.00000 -0.00003 0.00005 -0.00024 -0.00006 0.00008 0.00007 -0.00004 -0.00038 -0.00011 -0.00002 0.00009 0.00022 0.00051 0.00020 0.00084 0.00053 0.00113 0.00082 0.00035 0.00069 -0.00001 0.00033 -0.00044 -0.00010 -0.00025 -0.00045 -0.00008 -0.00028 -0.00049 -0.00069 -0.00128 -0.00122 0.00015 0.00033 -0.00005 -0.00008 0.00079 0.00077 0.00013 -0.00003 0.00024 0.00008 0.00000 -0.00004 -0.00020 0.00025 0.00003 -0.00001 0.00002 0.00004 -0.00018 0.00001 -0.00000 -0.00005 -0.00001 0.00014 0.00026 -0.00001 -0.00000 0.00000 -0.00006 0.00015 -0.00024 -0.00012 -0.00018 0.00053 0.00003 0.00009 -0.00009 0.00004 0.00001 0.00000 -0.00000 -0.00021 0.00004 -0.00001 0.00030 -0.00019 -0.00003 0.00019 -0.00008 -0.00003 0.00009 0.00022 -0.00001 -0.00018 -0.00001 0.00001 0.00002 -0.00026 0.00007 0.00011 0.00021 0.00014 -0.00020 -0.00026 -0.00020 -0.00026 0.00012 0.00032 0.00018 0.00039 0.00026 0.00047 -0.00028 -0.00061 -0.00019 -0.00052 0.00029 -0.00004 0.00000 -0.00003 0.00020 0.00024 -0.00014 -0.00000 -0.00006 -0.00003 -0.00015 -0.00035 -0.00019 -0.00038 0.00000 -0.00023 -0.00027 0.00047 0.00037 -0.00003 0.00004 0.00004 -0.00032 0.00002 0.00000 -0.00009 0.00000 0.00001 0.00051 -0.00003 -0.00001 -0.00001 0.00004 0.00010 -0.00054 0.00020 0.00031 -0.00004 0.00022 0.00049 -0.00035 -0.00002 0.00001 0.00012 0.00009 -0.00052 0.00011 0.00011 0.00050 -0.00034 0.00001 0.00019 -0.00011 0.00002 -0.00015 0.00017 0.00007 -0.00011 -0.00005 -0.00037 -0.00009 -0.00028 0.00016 0.00033 0.00072 0.00034 0.00064 0.00027 0.00093 0.00056 0.00047 0.00101 0.00017 0.00072 -0.00017 0.00037 -0.00053 -0.00105 -0.00027 -0.00080 -0.00020 -0.00073 -0.00128 -0.00125 0.00035 0.00057 -0.00019 -0.00008 0.00072 0.00074 -0.00002 -0.00037 0.00005 -0.00030 1.82030 2.98853 3.00810 2.97995 3.44750 1.85360 1.92058 1.91745 3.47477 1.85475 1.82228 1.92208 1.84911 3.52230 3.48125 1.85423 1.82230 1.82230 2.02256 2.02790 1.98130 1.77431 1.89068 1.73528 2.92469 1.87458 1.73499 1.83900 1.81891 1.59605 1.84148 1.89954 1.59096 1.83964 1.89684 1.65401 1.79458 1.69558 3.10170 3.07149 3.02002 3.05913 3.04469 3.01265 3.14563 3.02972 3.04639 3.13504 3.11220 3.33115 -3.04421 1.31273 -0.77124 -2.69749 1.06138 -0.86487 2.68302 0.78308 0.45926 -1.44068 -1.46285 2.92039 -2.69680 1.69184 -0.49086 -2.38541 1.30727 -0.58728 1.74291 -0.16465 -0.00801 1.85416 -1.22974 0.48867 1.04098 -0.76261 -0.41376 1.24743 1.42587 3.08706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001725 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.767498e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 6 7 7 9 10 12 12 13 15 3 4 5 11 7 9 15 13 15 17 8 11 10 17 13 17 14 16 0.9633 1.5816 1.592 1.5767 1.8241 0.9809 1.0163 1.0146 1.8389 0.9815 0.9643 1.0172 0.9785 1.8639 1.8419 0.9812 0.9643 0.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 15 2 2 8 2 5 5 12 4 4 6 6 6 10 1 1 1 1 1 1 6 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 11 5 11 11 17 8 11 11 10 12 14 14 6 16 16 10 12 12 115.8823 116.1841 113.551 101.6487 108.3102 99.4266 167.56 107.3775 99.4279 105.3681 104.2154 91.4406 105.5041 108.8655 91.149 105.3978 108.6521 94.7877 102.8211 97.139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 1 1 9 1 13 7 1 1 9 1 2 4 5 10 11 12 2 4 5 10 11 9 15 13 17 7 17 9 15 13 17 7 4 2 6 1 10 2 4 2 6 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9827 173.0432 175.2657 174.4438 172.6183 180.2342 173.611 174.5503 179.6405 178.3069 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 3 3 4 4 5 5 3 3 4 4 11 11 3 3 5 5 11 11 8 11 17 17 15 15 2 2 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 6 6 6 6 9 9 13 13 13 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 15 15 17 17 17 17 17 17 17 2 8 2 8 2 8 12 14 12 14 12 14 6 16 6 16 6 16 10 10 4 16 10 12 6 12 6 10 6 -174.4616 75.1943 -44.2258 -154.5698 60.7589 -49.5852 153.6991 44.8092 26.304 -82.5859 -83.8052 167.3049 -154.4849 96.9959 -28.1085 -136.6278 74.9125 -33.6067 99.9345 -9.3626 -0.4791 106.2031 -70.4478 28.0031 59.6024 -43.7364 -23.7053 71.494 81.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0152123643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.9881,-.338,-1.2866;-.7451,.1812,1.8449;-1.5634,-.4945,-2.0391;-.3985,1.0794,-1.1487;.1864,-1.2836,-1.1879;1.5333,1.0357,-.2151;-2.0118,-.7595,.9824;-1.7216,-1.6488,1.2029;-.0148,.6713,2.2731;.7355,.5426,1.6733;-1.6538,-.6032,.0351;1.8046,-.4626,-.1256;1.0273,-1.8437,-1.0252;1.519,-1.7875,-1.8494;.0599,1.9644,-.953;-.2772,2.2064,-.0853;2.0948,.3917,.2555; 0.000000 3.183571 0.000000 0.960024 4.026355 0.000000 1.541305 3.144612 2.151013 0.000000 1.511058 3.494479 2.099711 2.434659 0.000000 3.064728 3.188245 3.906124 2.146017 2.853064 0.000000 2.524784 1.798160 3.066123 3.244434 3.133241 4.150291 0.000000 2.907643 2.171334 3.445051 3.837205 3.080546 4.451048 0.961122 0.000000 3.825935 0.978232 4.727826 3.467379 3.980054 2.953051 2.775117 3.072685 0.000000 3.536591 1.533723 4.488024 3.088359 3.438499 2.108483 3.117805 3.325794 0.969147 0.000000 1.503536 2.171688 2.079053 2.410073 2.311919 3.592517 1.024706 1.568981 3.052740 3.115320 0.000000 3.026956 3.286104 3.873695 2.877154 2.102684 1.525270 3.985113 3.950468 3.217088 2.321524 3.464971 0.000000 2.529284 3.934409 3.091892 3.254666 1.023390 3.033741 3.800339 3.543872 4.276719 3.614125 3.138704 1.822397 0.000000 2.950144 4.759210 3.347982 3.519507 1.570820 3.262136 4.641462 4.453949 5.039169 4.295659 3.875673 2.192789 0.961373 0.000000 2.551538 3.414019 3.140163 1.015667 3.258926 1.891476 3.931578 4.569096 3.476358 3.061870 3.241203 3.101343 3.929700 4.124183 0.000000 2.902141 2.836499 3.573007 1.554252 3.689298 2.159918 3.597986 4.313743 2.826191 2.624187 3.131015 3.385086 4.357599 4.721181 0.961817 0.000000 3.523470 3.261204 4.408268 2.943025 2.921032 0.975465 4.326440 4.430126 2.932406 1.969893 3.884621 0.979429 2.788754 3.084007 2.841559 3.005928 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2318,-1.391,.8831;1.8429,.5383,-.5689;-.3693,-2.1742,1.421;-.3678,-.0302,1.5939;-1.1158,-1.3069,-.3395;-1.0886,1.4835,.2543;2.0152,-1.224,-.2559;1.8479,-1.556,-1.1422;1.6887,1.4873,-.7493;.7246,1.5577,-.8192;1.1236,-1.347,.2338;-1.413,.6691,-.9939;-1.6696,-1.1254,-1.1807;-2.583,-1.1823,-.8865;-.4403,.9219,1.9401;.433,1.2895,1.7749;-1.2416,1.5886,-.7033; 1.6371362 1.5353522 1.3031921 -19.10500 -19.10018 -19.09984 -19.09983 -19.09896 -19.06033 -1.00519 -0.99341 -0.98648 -0.98634 -0.97785 -0.91805 -0.51686 -0.51385 -0.50949 -0.50896 -0.50660 -0.42207 -0.40033 -0.39765 -0.39215 -0.38630 -0.35760 -0.31121 -0.30659 -0.30433 -0.30286 -0.30199 -0.27107 -0.27087 0.01798 0.06293 0.06534 0.07446 0.10521 0.11133 0.12198 0.12309 0.13165 0.15578 0.16270 0.17135 0.17284 0.17582 0.18336 0.19203 0.21004 0.21753 0.23174 0.23214 0.24197 0.25380 0.26640 0.26987 0.27282 0.28327 0.29220 0.32085 0.34132 0.34720 0.38759 0.41929 0.42971 0.45815 0.48419 0.52868 0.53399 0.53824 0.54864 0.55483 0.59809 0.61913 0.63451 0.64050 0.65768 0.67238 0.90777 0.94738 0.94898 0.96879 1.00932 1.01648 1.02154 1.02559 1.04213 1.04773 1.06202 1.07342 1.09877 1.10477 1.11278 1.13810 1.14328 1.16237 1.25224 1.26581 1.27672 1.29324 1.30592 1.32306 1.33209 1.36224 1.37107 1.40911 1.43760 1.44212 1.46346 1.49251 1.49852 1.51824 1.55623 1.57650 1.60033 1.61839 1.64021 1.65187 1.70399 1.72950 1.74676 1.75496 1.77566 1.81348 2.01998 2.04345 2.05306 2.07993 2.10380 2.15084 2.28498 2.32584 2.36557 2.39226 2.48031 2.57017 2.62299 2.63461 2.65544 2.66950 2.71505 2.74032 2.75053 2.78354 2.81069 2.89493 3.02072 3.04444 3.10511 3.11681 3.12867 3.13879 3.14528 3.16263 3.16612 3.17349 3.18569 3.21868 3.29073 3.30986 3.31549 3.33138 3.37854 3.38533 3.40057 3.66424 3.72186 3.74979 3.77479 3.82852 3.90785 3.93427 3.94703 3.95210 3.96402 3.98540 4.97799 5.02130 5.03871 5.05788 5.07908 5.09864 5.11169 5.33507 5.37553 5.39854 5.41897 5.48399 5.57981 5.72795 5.73806 5.75308 5.78574 5.79844 49.90027 49.91220 49.92071 49.93766 49.94514 50.02919 1-A. -2.5963 -4.4078 0.6887 5.1618 -56.6596 -55.4168 -54.7261 2.7257 0.1430 1.5941 -1.0588 0.1840 0.8747 2.7257 0.1430 1.5941 -50.0770 -27.0657 -11.6563 -5.4497 -17.8423 4.3259 15.7583 -14.4100 16.0771 15.4475 -562.2962 -510.3719 -411.6367 35.4417 12.0078 5.4255 6.1373 6.4985 -24.4972 -223.5850 -157.2380 -146.8900 24.1720 -9.8066 -5.8458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0287,-.3159,-1.292;-.6056,-.0854,1.9937;-1.617,-.4901,-2.0346;-.3727,1.1227,-1.2537;.2506,-1.2558,-1.1737;1.4537,1.1535,-.18;-2.0382,-.7196,1.0595;-2.0733,-1.6732,1.1982;.1788,.2708,2.4628;.8539,.3697,1.7613;-1.6869,-.5976,.1127;1.8309,-.3311,-.095;1.0954,-1.778,-.9657;1.5425,-1.8928,-1.8123;.1495,1.9906,-1.17;-.3734,2.5484,-.5823;2.0269,.5351,.3223; 0.000000 3.320873 0.000000 0.963261 4.173034 0.000000 1.581586 3.472694 2.181595 0.000000 1.591958 3.483651 2.194427 2.460182 0.000000 3.091617 3.240444 3.945916 2.118852 2.870495 0.000000 2.590665 1.824141 3.131048 3.393960 3.242486 4.151896 0.000000 3.022368 2.303931 3.472626 4.089162 3.346784 4.725384 0.964306 0.000000 3.987580 0.980901 4.902085 3.852551 3.944633 3.064092 2.804532 3.232684 0.000000 3.651995 1.546300 4.610163 3.340939 3.408960 2.177807 3.169112 3.613685 0.978506 0.000000 1.576670 2.229348 2.151147 2.560100 2.417107 3.607756 1.017168 1.576201 3.123804 3.179537 0.000000 3.100118 3.218579 3.959246 2.883087 2.125127 1.534121 4.056316 4.326204 3.103810 2.211689 3.534041 0.000000 2.599259 3.810007 3.187197 3.263794 1.014650 3.056027 3.878263 3.838457 4.097818 3.479614 3.208964 1.841924 0.000000 3.060874 4.729367 3.464068 3.615726 1.575606 3.457171 4.737675 4.710176 4.981699 4.285345 3.976531 2.339076 0.964327 0.000000 2.592850 3.858603 3.165755 1.016307 3.247993 1.838940 4.135417 4.896176 4.019363 3.422833 3.422992 3.061533 3.890828 4.175357 0.000000 3.022749 3.691432 3.589997 1.575831 3.900160 2.333649 4.018298 4.886893 3.842496 3.427147 3.479370 3.658952 4.584951 4.990753 0.964324 0.000000 3.559090 3.179387 4.459170 2.930402 2.932698 0.981478 4.317738 4.738692 2.840218 1.863913 3.888415 0.981229 2.806607 3.268897 2.805353 3.260861 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1677,-1.6613,.4039;1.8516,.9372,-.0416;-.2708,-2.5946,.6185;-.8972,-.6455,1.3722;-.7186,-1.2023,-1.0175;-1.3441,1.1977,.4276;2.2732,-.8244,.1741;2.6097,-1.1455,-.6707;1.5884,1.8764,-.1458;.6177,1.8421,-.2645;1.3361,-1.2112,.2556;-1.1996,.8671,-1.0635;-1.0114,-.7695,-1.8873;-1.8873,-1.1284,-2.0717;-1.3775,.0846,1.891;-.7362,.4043,2.5363;-1.2251,1.6292,-.4459; 1.5815743 1.4346498 1.2689456 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 3.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -1.02147051e+00 -1.73416235e+00 2.70972130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.001838965 0.000568162 -0.002738883 -0.003137149 -0.001446027 -0.001543259 -0.002107538 -0.000521659 -0.002690575 -0.000058562 -0.000744304 -0.000239914 0.000317395 0.000226777 -0.000214546 -0.001584069 0.002378235 -0.001496017 -0.002034713 0.001988426 0.002319359 -0.000136080 -0.003649248 0.001366954 -0.000140513 0.002138077 0.004849647 0.004307757 -0.000083266 -0.002998405 0.000065725 -0.000177887 0.000185545 -0.000158999 -0.002325785 -0.000712595 0.001304153 -0.002214454 0.002456421 0.002022116 -0.001136214 -0.002671621 0.002511223 0.002092139 -0.001747930 -0.001060644 0.002399818 0.002863951 0.001728863 0.000507210 0.003011867 0.004849647 0.002006573 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402239097588 -458.402240018443 -0.000000920855 -458.402240023030 -0.000000004587 -458.402240026648 -0.000000003618 -458.402240027450 -0.000000000802 -458.402240027469 -0.000000000018 -458.402240027478 -0.000000000010 -458.402240027 7 4.568487255886e+02 -1.671653708391e+03 4.683879382700e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT7920.700S Tue Jul 18 13:24:35 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.141484 0.412156 0.304856 0.453655 0.469798 0.343586 -0.801626 0.295574 -0.807399 0.361783 0.463881 0.395534 -0.822393 0.306646 -0.778790 0.300062 -0.755838 -1.00000 -19.10563 -19.10470 -19.10401 -19.10333 -19.09775 -19.05662 -1.00392 -0.99209 -0.98848 -0.98615 -0.97664 -0.91041 -0.51854 -0.51585 -0.51179 -0.50892 -0.50578 -0.41573 -0.40435 -0.39302 -0.38957 -0.38278 -0.36072 -0.31060 -0.30761 -0.30674 -0.30468 -0.30246 -0.26791 -0.26720 0.01757 0.06257 0.06407 0.07169 0.10249 0.11159 0.12140 0.12505 0.13114 0.15158 0.15768 0.16891 0.17061 0.17774 0.18446 0.19177 0.20503 0.21427 0.22832 0.23300 0.24694 0.25556 0.26379 0.26678 0.26889 0.27822 0.29063 0.29428 0.32086 0.33279 0.37476 0.39929 0.40970 0.46119 0.48258 0.51885 0.52539 0.52870 0.54512 0.56527 0.59576 0.61635 0.61956 0.63117 0.65633 0.65893 0.91416 0.95567 0.95793 0.97546 1.00762 1.02168 1.02939 1.03448 1.04871 1.05256 1.06852 1.08240 1.09241 1.09857 1.10577 1.13436 1.14843 1.15111 1.25712 1.26347 1.27331 1.27624 1.29721 1.30447 1.33462 1.36004 1.38231 1.38853 1.40525 1.44004 1.46567 1.48836 1.49804 1.51416 1.53412 1.56209 1.60036 1.60920 1.62440 1.66348 1.69215 1.72597 1.73040 1.76611 1.77345 1.79978 2.01930 2.03016 2.04165 2.07821 2.11021 2.13874 2.29189 2.30310 2.33377 2.38771 2.47623 2.57293 2.58867 2.61135 2.63630 2.68966 2.72015 2.73190 2.74874 2.77500 2.79363 2.85313 3.01555 3.05421 3.09588 3.10168 3.10883 3.12410 3.13681 3.14372 3.15766 3.16356 3.16841 3.18976 3.26546 3.28366 3.30874 3.32422 3.32883 3.35086 3.39135 3.67466 3.72169 3.73438 3.74853 3.78731 3.89643 3.91789 3.92676 3.93926 3.94876 3.96178 4.96167 5.01487 5.02287 5.04917 5.05580 5.10340 5.11344 5.32524 5.38151 5.39310 5.39676 5.46944 5.59041 5.67767 5.69644 5.72568 5.73240 5.78433 49.89405 49.89828 49.90507 49.93037 49.94752 50.01664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.137481 0.397779 0.299032 0.431612 0.446346 0.381180 -0.785466 0.300839 -0.811236 0.384903 0.443003 0.380552 -0.800482 0.312715 -0.777220 0.303610 -0.769684 -1.00000 -7.26158189e-01 -2.21972453e+00 -9.36361997e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8457 -5.6420 -0.2380 5.9410 -57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578 -3.8390 -2.3223 6.1612 -1.6883 1.5839 5.5578 -16.0217 -50.8634 15.7499 -14.1848 -28.5569 -32.9502 5.4380 2.6019 5.0311 -0.4535 -606.6323 -517.7308 -372.1789 -2.7754 6.7523 -17.8517 8.7763 27.5706 12.9627 -218.5427 -160.9732 -142.1713 38.4803 -5.9330 0.9571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.40224 1.126E-9 1.49E-5 -1.476124,5.9109128,-4.4347888,-1.3105835,-0.9297849,2.2620115 C01 [X(H11O6)] -0.8089133 -0.839241 -2.0259774 0.000018630 0.000000523 -0.000016783 0.000009147 -0.000011322 0.000000636 -0.000012698 -0.000002405 0.000012196 -0.000003646 -0.000006289 0.000006620 0.000001695 0.000027728 0.000003391 -0.000017085 0.000001769 -0.000014993 0.000020319 -0.000040124 -0.000022032 0.000005517 -0.000011757 0.000003954 0.000007272 -0.000009609 -0.000007635 -0.000008892 -0.000001500 0.000010057 -0.000009842 -0.000011795 0.000026590 0.000010663 0.000026916 -0.000016132 0.000002743 -0.000014493 -0.000020393 0.000013420 0.000029979 -0.000007137 -0.000011614 0.000012710 0.000027742 -0.000025481 0.000001820 0.000006688 -0.000000147 0.000007849 0.000007230 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0287,-.3159,-1.292;-.6055,-.0854,1.9937;-1.617,-.4901,-2.0346;-.3727,1.1227,-1.2537;.2506,-1.2558,-1.1737;1.4537,1.1535,-.18;-2.0382,-.7196,1.0595;-2.0733,-1.6732,1.1982;.1788,.2708,2.4628;.8539,.3697,1.7613;-1.6869,-.5976,.1127;1.8309,-.3311,-.095;1.0954,-1.778,-.9657;1.5425,-1.8928,-1.8123;.1495,1.9906,-1.17;-.3734,2.5484,-.5823;2.0269,.5351,.3223; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF10 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0287,-.3159,-1.292;-.6056,-.0854,1.9937;-1.617,-.4901,-2.0346;-.3727,1.1227,-1.2537;.2506,-1.2558,-1.1737;1.4537,1.1535,-.18;-2.0382,-.7196,1.0595;-2.0733,-1.6732,1.1982;.1788,.2708,2.4628;.8539,.3697,1.7613;-1.6869,-.5976,.1127;1.8309,-.3311,-.095;1.0954,-1.778,-.9657;1.5425,-1.8928,-1.8123;.1495,1.9906,-1.17;-.3734,2.5484,-.5823;2.0269,.5351,.3223; Optimization acidity/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 4 5 6 6 7 7 9 10 12 12 13 15 3 4 5 11 7 9 15 13 15 17 8 11 10 17 13 17 14 16 0.9633 1.5816 1.592 1.5767 1.8241 0.9809 1.0163 1.0146 1.8389 0.9815 0.9643 1.0172 0.9785 1.8639 1.8419 0.9812 0.9643 0.9643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 15 2 2 8 2 5 5 12 4 4 6 6 6 10 1 1 1 1 1 1 6 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 11 5 11 11 17 8 11 11 10 12 14 14 6 16 16 10 12 12 115.8823 116.1841 113.551 101.6487 108.3102 99.4266 167.56 107.3775 99.4279 105.3681 104.2154 91.4406 105.5041 108.8655 91.149 105.3978 108.6521 94.7877 102.8211 97.139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 1 1 9 1 13 7 1 1 9 1 13 2 4 5 10 11 12 2 4 5 10 11 12 9 15 13 17 7 17 9 15 13 17 7 17 4 2 6 1 10 2 4 2 6 1 10 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.7208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9827 173.0432 175.2657 174.4438 172.6183 180.2342 173.611 174.5503 179.6405 178.3069 190.842 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 3 3 4 4 5 5 3 3 4 4 11 11 3 3 5 5 11 11 8 11 17 17 15 15 2 2 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 6 6 6 6 9 9 13 13 13 13 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 15 15 17 17 17 17 17 17 17 17 2 8 2 8 2 8 12 14 12 14 12 14 6 16 6 16 6 16 10 10 4 16 10 12 6 12 6 10 6 10 -174.4616 75.1943 -44.2258 -154.5698 60.7589 -49.5852 153.6991 44.8092 26.304 -82.5859 -83.8052 167.3049 -154.4849 96.9959 -28.1085 -136.6278 74.9125 -33.6067 99.9345 -9.3626 -0.4791 106.2031 -70.4478 28.0031 59.6024 -43.7364 -23.7053 71.494 81.6934 176.8927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00011 0.00022 0.00111 0.00178 0.00190 0.00220 0.00254 0.00418 0.00520 0.00563 0.00696 0.00801 0.00912 0.00966 0.01069 0.01135 0.01389 0.01441 0.01535 0.01629 0.01708 0.01754 0.01830 0.01968 0.02377 0.02418 0.02692 0.02745 0.02983 0.05866 0.06563 0.07429 0.07581 0.08997 0.35124 0.35650 0.36247 0.43392 0.44064 0.45359 0.46734 0.52800 0.52820 0.52822 0.52835 Angle between quadratic step and forces= 68.64 degrees. 1 2 3 0.00198760 0.00000288 0.00000000 0.00000271 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.82030 2.98876 3.00836 2.97947 3.44713 1.85363 1.92054 1.91741 3.47509 1.85472 1.82227 1.92217 1.84911 3.52229 3.48073 1.85425 1.82231 1.82231 2.02253 2.02779 1.98184 1.77410 1.89037 1.73532 2.92447 1.87409 1.73534 1.83902 1.81890 1.59594 1.84139 1.90006 1.59085 1.83954 1.89634 1.65436 1.79457 1.69540 3.10181 3.07148 3.02017 3.05896 3.04462 3.01276 3.14568 3.03008 3.04648 3.13532 3.11204 3.33082 -3.04493 1.31239 -0.77189 -2.69775 1.06044 -0.86542 2.68255 0.78207 0.45909 -1.44140 -1.46268 2.92002 -2.69627 1.69290 -0.49059 -2.38460 1.30747 -0.58655 1.74419 -0.16341 -0.00836 1.85359 -1.22955 0.48875 1.04026 -0.76334 -0.41374 1.24781 1.42582 3.08736 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00053 0.00067 -0.00009 -0.00002 0.00006 0.00009 -0.00088 0.00004 -0.00003 -0.00015 -0.00004 0.00034 0.00113 -0.00005 -0.00001 -0.00000 0.00008 0.00051 -0.00122 0.00005 -0.00130 0.00219 0.00042 0.00220 -0.00030 0.00035 0.00005 -0.00067 -0.00002 -0.00250 -0.00031 -0.00002 0.00150 -0.00066 -0.00006 0.00085 -0.00016 -0.00012 0.00049 0.00022 -0.00000 -0.00014 -0.00051 0.00017 0.00020 -0.00038 -0.00079 0.00027 0.00007 -0.00239 -0.00211 -0.00457 -0.00158 -0.00404 0.00097 0.00378 0.00048 0.00329 0.00127 0.00407 -0.00099 -0.00247 -0.00015 -0.00163 0.00193 0.00045 0.00295 0.00202 -0.00175 -0.00170 0.00105 0.00176 -0.00081 -0.00075 -0.00046 -0.00107 -0.00088 -0.00149 0.00000 -0.00028 -0.00053 0.00067 -0.00009 -0.00002 0.00006 0.00009 -0.00088 0.00004 -0.00003 -0.00015 -0.00004 0.00034 0.00113 -0.00005 -0.00001 -0.00000 0.00008 0.00051 -0.00122 0.00005 -0.00130 0.00219 0.00042 0.00220 -0.00030 0.00035 0.00005 -0.00067 -0.00002 -0.00250 -0.00031 -0.00002 0.00150 -0.00066 -0.00006 0.00085 -0.00016 -0.00012 0.00049 0.00022 -0.00000 -0.00014 -0.00051 0.00017 0.00020 -0.00038 -0.00079 0.00027 0.00007 -0.00239 -0.00211 -0.00457 -0.00158 -0.00404 0.00097 0.00378 0.00048 0.00329 0.00127 0.00407 -0.00099 -0.00247 -0.00015 -0.00163 0.00193 0.00045 0.00295 0.00202 -0.00175 -0.00170 0.00105 0.00176 -0.00081 -0.00075 -0.00046 -0.00107 -0.00088 -0.00149 1.82030 2.98849 3.00783 2.98014 3.44704 1.85361 1.92060 1.91750 3.47421 1.85477 1.82224 1.92202 1.84907 3.52263 3.48186 1.85420 1.82231 1.82231 2.02261 2.02830 1.98062 1.77415 1.88907 1.73751 2.92490 1.87629 1.73504 1.83937 1.81895 1.59527 1.84137 1.89756 1.59054 1.83951 1.89784 1.65370 1.79451 1.69624 3.10165 3.07136 3.02066 3.05919 3.04462 3.01262 3.14517 3.03026 3.04668 3.13494 3.11126 3.33110 -3.04486 1.31000 -0.77399 -2.70232 1.05886 -0.86946 2.68352 0.78584 0.45957 -1.43811 -1.46141 2.92410 -2.69726 1.69043 -0.49074 -2.38623 1.30940 -0.58610 1.74713 -0.16138 -0.01011 1.85189 -1.22849 0.49051 1.03945 -0.76410 -0.41420 1.24673 1.42494 3.08587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.009808 0.001988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201008e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.0224090010 17 17 17 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=141 Grimme-D3(BJ) -0.0142435854 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.320873 0.000000 0.963261 4.173034 0.000000 1.581586 3.472694 2.181595 0.000000 1.591958 3.483651 2.194427 2.460182 0.000000 3.091617 3.240444 3.945916 2.118852 2.870495 0.000000 2.590665 1.824141 3.131048 3.393960 3.242486 4.151896 0.000000 3.022368 2.303931 3.472626 4.089162 3.346784 4.725384 0.964306 0.000000 3.987580 0.980901 4.902085 3.852551 3.944633 3.064092 2.804532 3.232684 0.000000 3.651995 1.546300 4.610163 3.340939 3.408960 2.177807 3.169112 3.613685 0.978506 0.000000 1.576670 2.229348 2.151147 2.560100 2.417107 3.607756 1.017168 1.576201 3.123804 3.179537 0.000000 3.100118 3.218579 3.959246 2.883087 2.125127 1.534121 4.056316 4.326204 3.103810 2.211689 3.534041 0.000000 2.599259 3.810007 3.187197 3.263794 1.014650 3.056027 3.878263 3.838457 4.097818 3.479614 3.208964 1.841924 0.000000 3.060874 4.729367 3.464068 3.615726 1.575606 3.457171 4.737675 4.710176 4.981699 4.285345 3.976531 2.339076 0.964327 0.000000 2.592850 3.858603 3.165755 1.016307 3.247993 1.838940 4.135417 4.896176 4.019363 3.422833 3.422992 3.061533 3.890828 4.175357 0.000000 3.022749 3.691432 3.589997 1.575831 3.900160 2.333649 4.018298 4.886893 3.842496 3.427147 3.479370 3.658952 4.584951 4.990753 0.964324 0.000000 3.559090 3.179387 4.459170 2.930402 2.932698 0.981478 4.317738 4.738692 2.840218 1.863913 3.888415 0.981229 2.806607 3.268897 2.805353 3.260861 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1677,-1.6613,.4039;1.8516,.9372,-.0416;-.2708,-2.5946,.6185;-.8972,-.6455,1.3722;-.7186,-1.2023,-1.0175;-1.3441,1.1977,.4276;2.2732,-.8244,.1741;2.6097,-1.1455,-.6707;1.5884,1.8764,-.1458;.6177,1.8421,-.2645;1.3361,-1.2112,.2556;-1.1996,.8671,-1.0635;-1.0114,-.7695,-1.8873;-1.8873,-1.1284,-2.0717;-1.3775,.0846,1.891;-.7362,.4043,2.5363;-1.2251,1.6292,-.4459; 1.5815743 1.4346498 1.2689456 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= 198 RedAO= T EigKep= 3.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.402240027474 -458.402240027 1 4.568487247072e+02 -1.671653708508e+03 4.683879392683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.92D+01 1.45D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.01D+00 1.57D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.25D-02 1.57D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.64D-05 8.02D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 7.61D-08 3.91D-05. 31 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 6.94D-11 9.57D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.79D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 290 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.340 -1.428 70.999 0.171 0.828 71.757 64.992 -0.853 65.070 0.388 0.977 65.261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1211.700S Tue Jul 18 13:27:07 2023 -19.10563 -19.10470 -19.10401 -19.10333 -19.09775 -19.05662 -1.00392 -0.99209 -0.98848 -0.98615 -0.97664 -0.91041 -0.51854 -0.51585 -0.51179 -0.50892 -0.50578 -0.41573 -0.40435 -0.39302 -0.38957 -0.38278 -0.36072 -0.31060 -0.30761 -0.30674 -0.30468 -0.30246 -0.26791 -0.26720 0.01757 0.06257 0.06407 0.07169 0.10249 0.11159 0.12140 0.12505 0.13114 0.15158 0.15768 0.16891 0.17061 0.17774 0.18446 0.19177 0.20503 0.21427 0.22832 0.23300 0.24694 0.25556 0.26379 0.26678 0.26889 0.27822 0.29063 0.29428 0.32086 0.33279 0.37476 0.39929 0.40970 0.46119 0.48258 0.51885 0.52539 0.52870 0.54512 0.56527 0.59576 0.61635 0.61956 0.63117 0.65633 0.65893 0.91416 0.95567 0.95793 0.97546 1.00762 1.02168 1.02939 1.03448 1.04871 1.05256 1.06852 1.08240 1.09241 1.09857 1.10577 1.13436 1.14843 1.15111 1.25712 1.26347 1.27331 1.27624 1.29721 1.30447 1.33462 1.36004 1.38231 1.38853 1.40525 1.44004 1.46567 1.48836 1.49804 1.51416 1.53412 1.56209 1.60036 1.60920 1.62440 1.66348 1.69215 1.72597 1.73040 1.76611 1.77345 1.79978 2.01930 2.03016 2.04165 2.07821 2.11021 2.13874 2.29189 2.30310 2.33377 2.38771 2.47623 2.57293 2.58867 2.61135 2.63630 2.68966 2.72015 2.73190 2.74874 2.77500 2.79363 2.85313 3.01555 3.05421 3.09588 3.10168 3.10883 3.12410 3.13681 3.14372 3.15766 3.16356 3.16841 3.18976 3.26546 3.28366 3.30874 3.32422 3.32883 3.35086 3.39135 3.67466 3.72169 3.73438 3.74853 3.78731 3.89643 3.91789 3.92676 3.93926 3.94876 3.96178 4.96167 5.01487 5.02287 5.04917 5.05580 5.10340 5.11344 5.32524 5.38151 5.39310 5.39676 5.46944 5.59041 5.67767 5.69644 5.72568 5.73240 5.78433 49.89405 49.89828 49.90507 49.93037 49.94752 50.01664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.137481 0.397779 0.299032 0.431612 0.446346 0.381180 -0.785466 0.300839 -0.811236 0.384903 0.443003 0.380553 -0.800482 0.312715 -0.777220 0.303610 -0.769684 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.838449 -0.041624 -0.028555 -0.041421 -0.041998 -0.007952 -1.00000 -7.26158085e-01 -2.21972448e+00 -9.36361288e-02 7.13400170e+01 -1.42769354e+00 7.09985606e+01 1.70950479e-01 8.28148530e-01 7.17567972e+01 -22.0666 -10.4769 -2.5526 -0.0008 0.0004 0.0010 15.1846 42.4812 51.7632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.9963 41.5766 51.7122 62.8061 95.4468 181.9578 186.6364 200.8103 215.7888 227.2330 257.1283 262.3401 274.6399 280.7387 285.9466 376.2068 403.0852 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-0.317069 -0.730078 16 0.441179e+00 -0.355385 -0.818305 17 0.319553e+00 -0.495456 -1.140831 18 0.306382e+00 -0.513737 -1.182924 19 0.284826e+00 -0.545421 -1.255878 20 0.274434e+00 -0.561562 -1.293045 21 0.264814e+00 -0.577060 -1.328729 22 0.251717e+00 -0.599088 -1.379452 0.324683e+05 4.511460 10.388020 1 0.550087e+01 0.740431 1.704906 2 0.452804e+01 0.655910 1.510289 3 0.382465e+01 0.582592 1.341468 4 0.270935e+01 0.432865 0.996708 5 0.171111e+01 0.233278 0.537142 6 0.168437e+01 0.226438 0.521392 7 0.161146e+01 0.207219 0.477140 8 0.154556e+01 0.189086 0.435387 9 0.150155e+01 0.176539 0.406496 10 0.140676e+01 0.148220 0.341290 11 0.139269e+01 0.143855 0.331238 12 0.136187e+01 0.134136 0.308860 13 0.134773e+01 0.129602 0.298420 14 0.133620e+01 0.125870 0.289827 15 0.119441e+01 0.077152 0.177649 16 0.116681e+01 0.067001 0.154276 17 0.109339e+01 0.038776 0.089285 18 0.108640e+01 0.035991 0.082873 19 0.107544e+01 0.031584 0.072725 20 0.107036e+01 0.029531 0.067998 21 0.106580e+01 0.027674 0.063723 22 0.105979e+01 0.025218 0.058068 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.511480e+06 5.708829 13.145064 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8457 -5.6420 -0.2380 5.9410 -57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578 -3.8390 -2.3223 6.1612 -1.6883 1.5839 5.5578 -16.0217 -50.8634 15.7499 -14.1848 -28.5569 -32.9502 5.4380 2.6019 5.0311 -0.4535 -606.6323 -517.7308 -372.1789 -2.7754 6.7523 -17.8517 8.7763 27.5706 12.9627 -218.5427 -160.9732 -142.1713 38.4803 -5.9330 0.9571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.40224 9.013E-10 1.49E-5 0.131186 0.1445297 -458.2577103 -458.2567661 -458.309881 -1.4761249,5.9109127,-4.4347879,-1.3105838,-0.9297851,2.2620116 C01 [X(H11O6)] -0.8089133 -0.839241 -2.0259773 -1.4284772 0.024179 0.2406834 0.0351512 -1.5791065 0.1097821 0.2368072 0.1116607 -1.3057047 0.7717398 0.165418 0.2477164 0.1668442 0.5139246 0.0982946 0.1837978 0.0676206 0.4509418 0.2610183 -0.0360416 -0.1255768 -0.0332979 0.3441718 -0.0347097 -0.1223168 -0.0309625 0.2075597 0.5720302 0.4721141 0.081315 0.4743402 1.3278765 0.0800153 0.0954818 0.1116805 0.3876896 1.203904 -0.5080805 0.0952318 -0.5079436 0.7390585 -0.0589773 0.1080402 -0.066137 0.3265876 0.6470784 -0.1907414 0.1527374 -0.2329256 0.5706854 -0.1932994 0.1253162 -0.140763 0.5006683 -1.1623352 -0.1525873 0.0824513 -0.1466305 -0.69462 0.0976849 0.1123922 0.1613967 -1.4577494 0.4239186 0.0221571 0.0167551 -0.0025072 0.2418444 0.005662 0.0140214 -0.0672503 0.3631194 -1.2015377 -0.0812792 0.0326058 -0.082218 -0.9999496 0.0169943 0.0244917 0.0186335 -0.9394654 0.6313914 0.0153245 -0.2997519 0.0235254 0.4386336 -0.0756254 -0.2298953 -0.0532957 0.6164729 0.5508214 0.0781722 -0.3784679 0.0814891 0.3690516 -0.2465155 -0.4023187 -0.2332466 1.3870065 0.4358849 0.1038454 0.0272312 0.1486485 0.7787004 0.2295965 0.0396132 0.1850916 0.4973188 -1.3358334 0.1927491 -0.08965 0.2012753 -1.2527089 -0.1072733 -0.164643 -0.0833609 -0.6898122 0.3817288 0.0224951 -0.0114851 0.0165514 0.4160312 0.0309932 0.0517987 -0.0020044 0.2416269 -0.9715177 -0.213705 -0.2595432 -0.1721191 -1.4415171 0.0609965 -0.2384727 0.0600896 -0.8799413 0.3026766 0.0482989 0.0933457 -0.0125523 0.3727465 -0.023962 0.0658027 -0.0577265 0.3613168 -1.0824912 0.0376817 0.0944019 0.0423688 -1.1448226 0.010343 0.1000835 0.0185737 -1.0676352 72.089352|0.5344343|72.4086976|-0.443932|0.2133973|69.5973252 0.000018630 0.000000523 -0.000016782 0.000009169 -0.000011310 0.000000646 -0.000012700 -0.000002406 0.000012194 -0.000003642 -0.000006281 0.000006621 0.000001699 0.000027725 0.000003392 -0.000017100 0.000001784 -0.000015004 0.000020319 -0.000040126 -0.000022040 0.000005517 -0.000011757 0.000003953 0.000007274 -0.000009616 -0.000007660 -0.000008915 -0.000001503 0.000010077 -0.000009847 -0.000011797 0.000026598 0.000010657 0.000026896 -0.000016141 0.000002742 -0.000014488 -0.000020395 0.000013418 0.000029979 -0.000007134 -0.000011618 0.000012705 0.000027748 -0.000025479 0.000001817 0.000006684 -0.000000125 0.000007855 0.000007244 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0287,-.3159,-1.292;-.6055,-.0854,1.9937;-1.617,-.4901,-2.0346;-.3727,1.1227,-1.2537;.2506,-1.2558,-1.1737;1.4537,1.1535,-.18;-2.0382,-.7196,1.0595;-2.0733,-1.6732,1.1982;.1788,.2708,2.4628;.8539,.3697,1.7613;-1.6869,-.5976,.1127;1.8309,-.3311,-.095;1.0954,-1.778,-.9657;1.5425,-1.8928,-1.8123;.1495,1.9906,-1.17;-.3734,2.5484,-.5823;2.0269,.5351,.3223; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0287,-.3159,-1.292;-.6056,-.0854,1.9937;-1.617,-.4901,-2.0346;-.3727,1.1227,-1.2537;.2506,-1.2558,-1.1737;1.4537,1.1535,-.18;-2.0382,-.7196,1.0595;-2.0733,-1.6732,1.1982;.1788,.2708,2.4628;.8539,.3697,1.7613;-1.6869,-.5976,.1127;1.8309,-.3311,-.095;1.0954,-1.778,-.9657;1.5425,-1.8928,-1.8123;.1495,1.9906,-1.17;-.3734,2.5484,-.5823;2.0269,.5351,.3223; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.0224090010 17 17 17 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=141 Grimme-D3(BJ) -0.0142435854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.320873 0.000000 0.963261 4.173034 0.000000 1.581586 3.472694 2.181595 0.000000 1.591958 3.483651 2.194427 2.460182 0.000000 3.091617 3.240444 3.945916 2.118852 2.870495 0.000000 2.590665 1.824141 3.131048 3.393960 3.242486 4.151896 0.000000 3.022368 2.303931 3.472626 4.089162 3.346784 4.725384 0.964306 0.000000 3.987580 0.980901 4.902085 3.852551 3.944633 3.064092 2.804532 3.232684 0.000000 3.651995 1.546300 4.610163 3.340939 3.408960 2.177807 3.169112 3.613685 0.978506 0.000000 1.576670 2.229348 2.151147 2.560100 2.417107 3.607756 1.017168 1.576201 3.123804 3.179537 0.000000 3.100118 3.218579 3.959246 2.883087 2.125127 1.534121 4.056316 4.326204 3.103810 2.211689 3.534041 0.000000 2.599259 3.810007 3.187197 3.263794 1.014650 3.056027 3.878263 3.838457 4.097818 3.479614 3.208964 1.841924 0.000000 3.060874 4.729367 3.464068 3.615726 1.575606 3.457171 4.737675 4.710176 4.981699 4.285345 3.976531 2.339076 0.964327 0.000000 2.592850 3.858603 3.165755 1.016307 3.247993 1.838940 4.135417 4.896176 4.019363 3.422833 3.422992 3.061533 3.890828 4.175357 0.000000 3.022749 3.691432 3.589997 1.575831 3.900160 2.333649 4.018298 4.886893 3.842496 3.427147 3.479370 3.658952 4.584951 4.990753 0.964324 0.000000 3.559090 3.179387 4.459170 2.930402 2.932698 0.981478 4.317738 4.738692 2.840218 1.863913 3.888415 0.981229 2.806607 3.268897 2.805353 3.260861 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1677,-1.6613,.4039;1.8516,.9372,-.0416;-.2708,-2.5946,.6185;-.8972,-.6455,1.3722;-.7186,-1.2023,-1.0175;-1.3441,1.1977,.4276;2.2732,-.8244,.1741;2.6097,-1.1455,-.6707;1.5884,1.8764,-.1458;.6177,1.8421,-.2645;1.3361,-1.2112,.2556;-1.1996,.8671,-1.0635;-1.0114,-.7695,-1.8873;-1.8873,-1.1284,-2.0717;-1.3775,.0846,1.891;-.7362,.4043,2.5363;-1.2251,1.6292,-.4459; 1.5815743 1.4346498 1.2689456 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= 198 RedAO= T EigKep= 3.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.402240027476 -458.402240027 1 4.568487260541e+02 -1.671653709040e+03 4.683879384533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT42.500S Tue Jul 18 13:27:13 2023 -19.10563 -19.10470 -19.10401 -19.10333 -19.09775 -19.05662 -1.00392 -0.99209 -0.98848 -0.98615 -0.97664 -0.91041 -0.51854 -0.51585 -0.51179 -0.50892 -0.50578 -0.41573 -0.40435 -0.39302 -0.38957 -0.38278 -0.36072 -0.31060 -0.30761 -0.30674 -0.30468 -0.30246 -0.26791 -0.26720 0.01757 0.06257 0.06407 0.07169 0.10249 0.11159 0.12140 0.12505 0.13114 0.15158 0.15768 0.16891 0.17061 0.17774 0.18446 0.19177 0.20503 0.21427 0.22832 0.23300 0.24694 0.25556 0.26379 0.26678 0.26889 0.27822 0.29063 0.29428 0.32086 0.33279 0.37476 0.39929 0.40970 0.46119 0.48258 0.51885 0.52539 0.52870 0.54512 0.56527 0.59576 0.61635 0.61956 0.63117 0.65633 0.65893 0.91416 0.95567 0.95793 0.97546 1.00762 1.02168 1.02939 1.03448 1.04871 1.05256 1.06852 1.08240 1.09241 1.09857 1.10577 1.13436 1.14843 1.15111 1.25712 1.26347 1.27331 1.27624 1.29721 1.30447 1.33462 1.36004 1.38231 1.38853 1.40525 1.44004 1.46567 1.48836 1.49804 1.51416 1.53412 1.56209 1.60036 1.60920 1.62440 1.66348 1.69215 1.72597 1.73040 1.76611 1.77345 1.79978 2.01930 2.03016 2.04165 2.07821 2.11021 2.13874 2.29189 2.30310 2.33377 2.38771 2.47623 2.57293 2.58867 2.61135 2.63630 2.68966 2.72015 2.73190 2.74874 2.77500 2.79363 2.85313 3.01555 3.05421 3.09588 3.10168 3.10883 3.12410 3.13681 3.14372 3.15766 3.16356 3.16841 3.18976 3.26546 3.28366 3.30874 3.32422 3.32883 3.35086 3.39135 3.67466 3.72169 3.73438 3.74853 3.78731 3.89643 3.91789 3.92676 3.93926 3.94876 3.96178 4.96167 5.01487 5.02287 5.04917 5.05580 5.10340 5.11344 5.32524 5.38151 5.39310 5.39676 5.46944 5.59041 5.67767 5.69644 5.72568 5.73240 5.78433 49.89405 49.89828 49.90507 49.93037 49.94752 50.01664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.137481 0.397779 0.299032 0.431612 0.446346 0.381180 -0.785466 0.300839 -0.811236 0.384903 0.443003 0.380552 -0.800482 0.312715 -0.777220 0.303610 -0.769684 -1.00000 -1.8457 -5.6420 -0.2380 5.9410 -57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578 -3.8390 -2.3223 6.1612 -1.6883 1.5839 5.5578 -16.0217 -50.8634 15.7499 -14.1848 -28.5569 -32.9502 5.4380 2.6019 5.0311 -0.4535 -606.6323 -517.7308 -372.1789 -2.7754 6.7523 -17.8517 8.7763 27.5706 12.9627 -218.5427 -160.9732 -142.1713 38.4803 -5.9330 0.9571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF10 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.40224 RMSD=1.327e-09 Dipole=-0.8089132,-0.839241,-2.0259774 Quadrupole=-1.4761233,5.9109128,-4.4347895,-1.3105834,-0.9297847,2.2620116 PG=C01 [X(H11O6)] 0 -1.0287450568 -0.3158506183 -1.2919976642 0 -0.6055499852 -0.0854052124 1.9937283614 0 -1.6170179374 -0.4900871583 -2.0345933088 0 -0.372690532 1.1227390236 -1.2536967407 0 0.25062591 -1.2558273255 -1.1737463471 0 1.4537127768 1.1534834057 -0.1799934386 0 -2.0382125555 -0.7195799298 1.0594964852 0 -2.0732603925 -1.6732088302 1.1982381215 0 0.1788359777 0.2708188293 2.4627803437 0 0.8538649078 0.3697252108 1.7613334174 0 -1.6869493753 -0.5976468972 0.1127248629 0 1.8309014895 -0.3311122809 -0.09495192 0 1.0953591908 -1.7779920582 -0.9656986931 0 1.542547829 -1.8927656869 -1.8123244087 0 0.1495205896 1.9905894201 -1.1699609004 0 -0.3733926731 2.5483860376 -0.5822992528 0 2.0269146206 0.5350752163 0.322310668 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0287,-.3159,-1.292;-.6056,-.0854,1.9937;-1.617,-.4901,-2.0346;-.3727,1.1227,-1.2537;.2506,-1.2558,-1.1737;1.4537,1.1535,-.18;-2.0382,-.7196,1.0595;-2.0733,-1.6732,1.1982;.1788,.2708,2.4628;.8539,.3697,1.7613;-1.6869,-.5976,.1127;1.8309,-.3311,-.095;1.0954,-1.778,-.9657;1.5425,-1.8928,-1.8123;.1495,1.9906,-1.17;-.3734,2.5484,-.5823;2.0269,.5351,.3223; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.0224090010 17 17 17 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=141 Grimme-D3(BJ) -0.0142435854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.320873 0.000000 0.963261 4.173034 0.000000 1.581586 3.472694 2.181595 0.000000 1.591958 3.483651 2.194427 2.460182 0.000000 3.091617 3.240444 3.945916 2.118852 2.870495 0.000000 2.590665 1.824141 3.131048 3.393960 3.242486 4.151896 0.000000 3.022368 2.303931 3.472626 4.089162 3.346784 4.725384 0.964306 0.000000 3.987580 0.980901 4.902085 3.852551 3.944633 3.064092 2.804532 3.232684 0.000000 3.651995 1.546300 4.610163 3.340939 3.408960 2.177807 3.169112 3.613685 0.978506 0.000000 1.576670 2.229348 2.151147 2.560100 2.417107 3.607756 1.017168 1.576201 3.123804 3.179537 0.000000 3.100118 3.218579 3.959246 2.883087 2.125127 1.534121 4.056316 4.326204 3.103810 2.211689 3.534041 0.000000 2.599259 3.810007 3.187197 3.263794 1.014650 3.056027 3.878263 3.838457 4.097818 3.479614 3.208964 1.841924 0.000000 3.060874 4.729367 3.464068 3.615726 1.575606 3.457171 4.737675 4.710176 4.981699 4.285345 3.976531 2.339076 0.964327 0.000000 2.592850 3.858603 3.165755 1.016307 3.247993 1.838940 4.135417 4.896176 4.019363 3.422833 3.422992 3.061533 3.890828 4.175357 0.000000 3.022749 3.691432 3.589997 1.575831 3.900160 2.333649 4.018298 4.886893 3.842496 3.427147 3.479370 3.658952 4.584951 4.990753 0.964324 0.000000 3.559090 3.179387 4.459170 2.930402 2.932698 0.981478 4.317738 4.738692 2.840218 1.863913 3.888415 0.981229 2.806607 3.268897 2.805353 3.260861 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1677,-1.6613,.4039;1.8516,.9372,-.0416;-.2708,-2.5946,.6185;-.8972,-.6455,1.3722;-.7186,-1.2023,-1.0175;-1.3441,1.1977,.4276;2.2732,-.8244,.1741;2.6097,-1.1455,-.6707;1.5884,1.8764,-.1458;.6177,1.8421,-.2645;1.3361,-1.2112,.2556;-1.1996,.8671,-1.0635;-1.0114,-.7695,-1.8873;-1.8873,-1.1284,-2.0717;-1.3775,.0846,1.891;-.7362,.4043,2.5363;-1.2251,1.6292,-.4459; 1.5815743 1.4346498 1.2689456 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= 198 RedAO= T EigKep= 3.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.402240027476 -458.402240027 1 4.568487260541e+02 -1.671653709040e+03 4.683879384533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT282.200S Tue Jul 18 13:27:53 2023 -19.10563 -19.10470 -19.10401 -19.10333 -19.09775 -19.05662 -1.00392 -0.99209 -0.98848 -0.98615 -0.97664 -0.91041 -0.51854 -0.51585 -0.51179 -0.50892 -0.50578 -0.41573 -0.40435 -0.39302 -0.38957 -0.38278 -0.36072 -0.31060 -0.30761 -0.30674 -0.30468 -0.30246 -0.26791 -0.26720 0.01757 0.06257 0.06407 0.07169 0.10249 0.11159 0.12140 0.12505 0.13114 0.15158 0.15768 0.16891 0.17061 0.17774 0.18446 0.19177 0.20503 0.21427 0.22832 0.23300 0.24694 0.25556 0.26379 0.26678 0.26889 0.27822 0.29063 0.29428 0.32086 0.33279 0.37476 0.39929 0.40970 0.46119 0.48258 0.51885 0.52539 0.52870 0.54512 0.56527 0.59576 0.61635 0.61956 0.63117 0.65633 0.65893 0.91416 0.95567 0.95793 0.97546 1.00762 1.02168 1.02939 1.03448 1.04871 1.05256 1.06852 1.08240 1.09241 1.09857 1.10577 1.13436 1.14843 1.15111 1.25712 1.26347 1.27331 1.27624 1.29721 1.30447 1.33462 1.36004 1.38231 1.38853 1.40525 1.44004 1.46567 1.48836 1.49804 1.51416 1.53412 1.56209 1.60036 1.60920 1.62440 1.66348 1.69215 1.72597 1.73040 1.76611 1.77345 1.79978 2.01930 2.03016 2.04165 2.07821 2.11021 2.13874 2.29189 2.30310 2.33377 2.38771 2.47623 2.57293 2.58867 2.61135 2.63630 2.68966 2.72015 2.73190 2.74874 2.77500 2.79363 2.85313 3.01555 3.05421 3.09588 3.10168 3.10883 3.12410 3.13681 3.14372 3.15766 3.16356 3.16841 3.18976 3.26546 3.28366 3.30874 3.32422 3.32883 3.35086 3.39135 3.67466 3.72169 3.73438 3.74853 3.78731 3.89643 3.91789 3.92676 3.93926 3.94876 3.96178 4.96167 5.01487 5.02287 5.04917 5.05580 5.10340 5.11344 5.32524 5.38151 5.39310 5.39676 5.46944 5.59041 5.67767 5.69644 5.72568 5.73240 5.78433 49.89405 49.89828 49.90507 49.93037 49.94752 50.01664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.137481 0.397779 0.299032 0.431612 0.446346 0.381180 -0.785466 0.300839 -0.811236 0.384903 0.443003 0.380552 -0.800482 0.312715 -0.777220 0.303610 -0.769684 -1.00000 -1.8457 -5.6420 -0.2380 5.9410 -57.4679 -55.9512 -47.4677 -1.6883 1.5839 5.5578 -3.8390 -2.3223 6.1612 -1.6883 1.5839 5.5578 -16.0217 -50.8634 15.7499 -14.1848 -28.5569 -32.9502 5.4380 2.6019 5.0311 -0.4535 -606.6323 -517.7308 -372.1789 -2.7754 6.7523 -17.8517 8.7763 27.5706 12.9627 -218.5427 -160.9732 -142.1713 38.4803 -5.9330 0.9571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF10 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.40224 RMSD=1.327e-09 Dipole=-0.8089132,-0.839241,-2.0259774 Quadrupole=-1.4761233,5.9109128,-4.4347895,-1.3105834,-0.9297847,2.2620116 PG=C01 [X(H11O6)] 0 -1.0287450568 -0.3158506183 -1.2919976642 0 -0.6055499852 -0.0854052124 1.9937283614 0 -1.6170179374 -0.4900871583 -2.0345933088 0 -0.372690532 1.1227390236 -1.2536967407 0 0.25062591 -1.2558273255 -1.1737463471 0 1.4537127768 1.1534834057 -0.1799934386 0 -2.0382125555 -0.7195799298 1.0594964852 0 -2.0732603925 -1.6732088302 1.1982381215 0 0.1788359777 0.2708188293 2.4627803437 0 0.8538649078 0.3697252108 1.7613334174 0 -1.6869493753 -0.5976468972 0.1127248629 0 1.8309014895 -0.3311122809 -0.09495192 0 1.0953591908 -1.7779920582 -0.9656986931 0 1.542547829 -1.8927656869 -1.8123244087 0 0.1495205896 1.9905894201 -1.1699609004 0 -0.3733926731 2.5483860376 -0.5822992528 0 2.0269146206 0.5350752163 0.322310668 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0287,-.3159,-1.292;-.6056,-.0854,1.9937;-1.617,-.4901,-2.0346;-.3727,1.1227,-1.2537;.2506,-1.2558,-1.1737;1.4537,1.1535,-.18;-2.0382,-.7196,1.0595;-2.0733,-1.6732,1.1982;.1788,.2708,2.4628;.8539,.3697,1.7613;-1.6869,-.5976,.1127;1.8309,-.3311,-.095;1.0954,-1.778,-.9657;1.5425,-1.8928,-1.8123;.1495,1.9906,-1.17;-.3734,2.5484,-.5823;2.0269,.5351,.3223; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 288.0224090010 17 17 17 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=141 Grimme-D3(BJ) -0.0142435854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.320873 0.000000 0.963261 4.173034 0.000000 1.581586 3.472694 2.181595 0.000000 1.591958 3.483651 2.194427 2.460182 0.000000 3.091617 3.240444 3.945916 2.118852 2.870495 0.000000 2.590665 1.824141 3.131048 3.393960 3.242486 4.151896 0.000000 3.022368 2.303931 3.472626 4.089162 3.346784 4.725384 0.964306 0.000000 3.987580 0.980901 4.902085 3.852551 3.944633 3.064092 2.804532 3.232684 0.000000 3.651995 1.546300 4.610163 3.340939 3.408960 2.177807 3.169112 3.613685 0.978506 0.000000 1.576670 2.229348 2.151147 2.560100 2.417107 3.607756 1.017168 1.576201 3.123804 3.179537 0.000000 3.100118 3.218579 3.959246 2.883087 2.125127 1.534121 4.056316 4.326204 3.103810 2.211689 3.534041 0.000000 2.599259 3.810007 3.187197 3.263794 1.014650 3.056027 3.878263 3.838457 4.097818 3.479614 3.208964 1.841924 0.000000 3.060874 4.729367 3.464068 3.615726 1.575606 3.457171 4.737675 4.710176 4.981699 4.285345 3.976531 2.339076 0.964327 0.000000 2.592850 3.858603 3.165755 1.016307 3.247993 1.838940 4.135417 4.896176 4.019363 3.422833 3.422992 3.061533 3.890828 4.175357 0.000000 3.022749 3.691432 3.589997 1.575831 3.900160 2.333649 4.018298 4.886893 3.842496 3.427147 3.479370 3.658952 4.584951 4.990753 0.964324 0.000000 3.559090 3.179387 4.459170 2.930402 2.932698 0.981478 4.317738 4.738692 2.840218 1.863913 3.888415 0.981229 2.806607 3.268897 2.805353 3.260861 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.1677,-1.6613,.4039;1.8516,.9372,-.0416;-.2708,-2.5946,.6185;-.8972,-.6455,1.3722;-.7186,-1.2023,-1.0175;-1.3441,1.1977,.4276;2.2732,-.8244,.1741;2.6097,-1.1455,-.6707;1.5884,1.8764,-.1458;.6177,1.8421,-.2645;1.3361,-1.2112,.2556;-1.1996,.8671,-1.0635;-1.0114,-.7695,-1.8873;-1.8873,-1.1284,-2.0717;-1.3775,.0846,1.891;-.7362,.4043,2.5363;-1.2251,1.6292,-.4459; 1.5815743 1.4346498 1.2689456 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= 333 RedAO= T EigKep= 2.09D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.406376514223 -458.417927227219 -0.011550712996 -458.417986223579 -0.000058996360 -458.417999015507 -0.000012791927 -458.418006035272 -0.000007019766 -458.418006083580 -0.000000048308 -458.418006088519 -0.000000004939 -458.418006088948 -0.000000000429 -458.418006089 8 4.568035758721e+02 -1.671799770877e+03 4.685633844106e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT386.100S Tue Jul 18 13:28:42 2023 -19.10539 -19.10445 -19.10379 -19.10312 -19.09772 -19.05641 -1.00270 -0.99096 -0.98730 -0.98497 -0.97543 -0.90963 -0.51728 -0.51458 -0.51062 -0.50772 -0.50458 -0.41537 -0.40447 -0.39326 -0.38981 -0.38309 -0.36068 -0.31083 -0.30783 -0.30692 -0.30484 -0.30282 -0.26775 -0.26700 0.01636 0.06110 0.06219 0.06967 0.10094 0.10958 0.12068 0.12419 0.12985 0.15054 0.15613 0.16759 0.16864 0.17576 0.18223 0.18931 0.20281 0.21094 0.22463 0.23038 0.24318 0.25137 0.25871 0.26129 0.26460 0.27465 0.28835 0.28967 0.31727 0.33013 0.36288 0.37687 0.39178 0.44991 0.45683 0.50015 0.50322 0.50791 0.52095 0.53328 0.54373 0.55719 0.56397 0.58807 0.59513 0.59908 0.61770 0.62186 0.62986 0.65824 0.66600 0.69200 0.71580 0.72380 0.73611 0.76188 0.77916 0.78973 0.79911 0.81431 0.82625 0.86464 0.87576 0.88084 0.88972 0.89593 0.91768 0.93709 0.94336 0.95199 0.95581 0.96815 0.97754 0.98579 1.00472 1.01240 1.02682 1.03116 1.03748 1.05402 1.06323 1.07862 1.08339 1.08977 1.09816 1.10371 1.12486 1.13407 1.17047 1.17815 1.19332 1.20560 1.21548 1.22518 1.25848 1.28864 1.29574 1.31010 1.33154 1.35495 1.37230 1.38125 1.39826 1.40396 1.45385 1.47837 1.48731 1.52230 1.53413 1.55823 1.55939 1.59177 1.60338 1.61474 1.62430 1.62908 1.66507 1.68502 1.72154 1.73170 1.75328 1.86648 1.89356 1.91504 1.99949 2.04349 2.19069 2.22685 2.23682 2.26416 2.28733 2.34767 2.44460 2.70742 2.72403 2.76315 2.76705 2.76922 2.77901 2.81703 2.84665 2.88960 2.91900 2.93748 3.10364 3.11236 3.14561 3.15211 3.16897 3.20505 3.21609 3.24065 3.25646 3.29296 3.30134 3.31505 3.34131 3.37160 3.37740 3.39722 3.42478 3.44292 3.44971 3.47218 3.48715 3.50025 3.51263 3.54371 3.55316 3.57633 3.58976 3.62206 3.68692 3.69877 3.79365 3.88617 3.91365 3.95622 3.97025 4.02976 4.03147 4.06602 4.10554 4.11659 4.12667 4.14637 4.16994 4.19641 4.21758 4.24918 4.25633 4.31207 4.32193 4.35225 4.38269 4.41337 4.65970 4.67003 4.67400 4.75299 4.77098 4.78889 4.88786 4.90451 4.93535 4.94361 4.95683 5.01410 5.02501 5.02882 5.03839 5.04657 5.07141 5.13415 5.15683 5.15943 5.19926 5.22048 5.23592 5.24362 5.26199 5.27383 5.28247 5.30798 5.31777 5.32401 5.33535 5.34751 5.36042 5.37228 5.38222 5.40825 5.42707 5.45446 5.47121 5.48561 5.50236 5.53634 5.56820 5.59136 5.59295 5.61115 5.61401 5.61804 5.62999 5.65014 5.66092 5.70351 5.71966 5.72357 5.76868 5.84009 5.91531 5.91824 5.93488 5.96044 6.86003 6.87506 6.89026 6.97227 6.99347 6.99840 7.02993 7.05874 7.07875 7.10265 7.16965 14.34401 14.35949 14.36533 14.37066 14.38106 14.39025 14.39273 14.40096 14.40621 14.40861 14.42825 14.44945 14.46591 14.47443 14.47736 14.49772 14.50556 14.55156 14.56514 14.65996 14.67761 14.68651 14.68779 14.70826 14.93911 15.03869 15.04246 15.04389 15.09150 15.09349 50.03049 50.03584 50.04475 50.04802 50.07359 50.13301 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.179492 0.440827 0.264390 0.555759 0.556929 0.416013 -0.862920 0.283813 -0.884520 0.429534 0.557191 0.411919 -0.872165 0.287145 -0.865022 0.280869 -0.820270 -1.00000 -1.7522 -5.2326 -0.2579 5.5242 -56.5708 -55.3124 -47.0504 -1.6060 1.5306 5.3637 -3.5930 -2.3345 5.9275 -1.6060 1.5306 5.3637 -14.9276 -47.2322 14.6333 -13.6083 -26.9169 -31.4664 5.1811 2.9125 4.8196 -0.3944 -598.3677 -511.2416 -369.0957 -1.7054 6.2014 -16.0925 7.2940 26.8793 13.3471 -214.9157 -158.6777 -141.9310 37.4716 -5.7983 0.4464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF10water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4180061 RMSD=9.881e-09 Dipole=-0.7331083,-0.7876822,-1.888317 Quadrupole=-1.4287824,5.6822084,-4.2534259,-1.2720479,-0.9668253,2.1551736 PG=C01 [X(H11O6)] 0 -1.0287450568 -0.3158506183 -1.2919976642 0 -0.6055499852 -0.0854052124 1.9937283614 0 -1.6170179374 -0.4900871583 -2.0345933088 0 -0.372690532 1.1227390236 -1.2536967407 0 0.25062591 -1.2558273255 -1.1737463471 0 1.4537127768 1.1534834057 -0.1799934386 0 -2.0382125555 -0.7195799298 1.0594964852 0 -2.0732603925 -1.6732088302 1.1982381215 0 0.1788359777 0.2708188293 2.4627803437 0 0.8538649078 0.3697252108 1.7613334174 0 -1.6869493753 -0.5976468972 0.1127248629 0 1.8309014895 -0.3311122809 -0.09495192 0 1.0953591908 -1.7779920582 -0.9656986931 0 1.542547829 -1.8927656869 -1.8123244087 0 0.1495205896 1.9905894201 -1.1699609004 0 -0.3733926731 2.5483860376 -0.5822992528 0 2.0269146206 0.5350752163 0.322310668