Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF68 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:-.2641,.6956,-.0633;-.2387,1.5415,1.371;.3136,1.2569,-.5912;-1.7589,1.3663,-.293;.7258,-.3035,.6484;1.8663,-1.8754,-.2904;-.5736,-1.2476,-1.9237;-.5165,-.5226,-1.2567;-.1796,2.0225,2.2373;.3275,1.4259,2.7939;.2518,-1.7315,-1.7881;2.574,-1.7212,-1.6413;1.3614,-.9538,1.092;.7893,-1.5628,1.5678;-2.6474,1.7967,-.4069;-2.7503,2.3263,.3877;2.0809,-2.36,-1.1201; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187276/Gau-5009.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187276/" 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/ CONF68 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 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 17 14 16 1.6653 0.963 1.6545 1.5763 1.724 0.9927 0.9938 1.0117 1.7364 0.9845 0.9868 0.9664 0.9607 0.9607 0.9616 0.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 10 6 14 14 16 12 99.6113 85.8382 85.6143 163.2105 103.2682 103.9049 96.9031 152.507 93.3268 87.5143 102.9209 103.6556 100.0677 104.4922 103.3439 103.8679 103.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 13 1 1 1 1 13 1 2 4 5 6 8 2 4 5 6 8 9 15 13 17 7 9 15 13 17 7 16 9 10 7 6 16 9 10 7 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.9302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9845 180.907 174.6451 174.7759 179.7296 179.0734 179.9553 179.1161 181.3932 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 3 4 5 3 4 5 8 2 2 3 3 4 4 8 8 2 3 5 8 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 11 11 11 11 10 10 10 10 6 14 6 14 6 14 6 14 16 16 16 16 12 12 -82.3156 80.5063 -175.4791 -23.0458 -109.9254 147.1262 -6.692 55.7791 -168.0476 85.3783 -69.1301 -175.7041 119.0574 12.4833 27.2864 -79.2877 -0.1513 -98.8973 70.4456 163.0242 67.0109 174.1232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 272.4788180332 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= 3.23D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 42 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00038 0.00072 0.00228 0.00252 0.00846 0.01106 0.01216 0.01576 0.01755 0.01902 0.02141 0.02259 0.02488 0.03059 0.03342 0.03794 0.04068 0.05086 0.05382 0.06040 0.06707 0.07200 0.08040 0.08281 0.09391 0.10894 0.11224 0.13357 0.15928 0.16246 0.16895 0.20029 0.39167 0.45957 0.48557 0.49517 0.52390 0.54166 0.54866 0.55199 0.55444 0.55461 0.61071 0.69599 -7.63482011e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.17105 1.82239 3.14073 3.06204 3.23227 1.88834 1.89149 1.90879 3.31469 1.86519 1.87961 1.84010 1.82218 1.82324 1.82334 1.82173 1.86964 1.45258 1.42473 2.51829 1.88149 1.88178 1.89498 2.51341 1.51807 1.51133 1.81243 1.82200 1.81173 1.83390 1.98001 1.82486 1.83326 3.13693 3.13784 3.15205 3.01157 3.09918 3.10315 3.16663 3.10742 3.14218 3.11304 -1.11908 1.97461 -2.42489 0.09997 -1.74288 2.68090 0.10729 1.36491 2.42790 0.35314 -2.01555 2.19287 1.26078 -0.81398 -0.12611 -2.20087 0.05588 -1.79105 1.20523 2.59843 2.02538 -2.29472 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00031 0.00000 -0.00002 0.00013 0.00018 0.00007 0.00001 -0.00004 0.00011 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00014 0.00005 0.00004 0.00031 -0.00006 -0.00000 -0.00016 0.00006 -0.00002 0.00015 -0.00002 -0.00001 0.00005 0.00002 -0.00032 -0.00002 0.00003 0.00001 -0.00010 0.00015 -0.00012 -0.00009 0.00008 0.00015 -0.00009 0.00024 -0.00007 0.00013 0.00025 0.00017 0.00022 -0.00060 -0.00055 -0.00057 -0.00043 0.00000 0.00035 -0.00012 0.00023 -0.00020 0.00015 -0.00026 0.00008 0.00044 0.00059 0.00053 0.00077 0.00055 0.00043 -0.00014 -0.00000 0.00016 0.00017 0.00010 0.00000 -0.00004 -0.00006 0.00015 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00000 0.00008 0.00019 0.00001 0.00001 0.00007 0.00009 -0.00009 -0.00012 -0.00024 -0.00004 -0.00008 0.00008 0.00010 -0.00005 -0.00003 0.00003 0.00008 -0.00015 0.00014 -0.00020 -0.00031 -0.00023 0.00033 -0.00014 -0.00031 0.00026 0.00008 0.00025 0.00012 0.00014 0.00008 -0.00021 -0.00033 -0.00008 -0.00005 0.00013 0.00022 0.00017 0.00026 -0.00030 -0.00021 0.00007 0.00016 -0.00007 -0.00022 0.00036 -0.00004 -0.00064 -0.00074 -0.00045 0.00000 0.00014 0.00030 0.00028 0.00007 -0.00002 -0.00010 0.00026 -0.00004 -0.00002 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00007 0.00024 0.00005 0.00032 0.00001 0.00008 -0.00026 -0.00005 -0.00025 0.00010 -0.00010 0.00007 0.00015 -0.00003 -0.00035 0.00001 0.00011 -0.00015 0.00004 -0.00005 -0.00043 -0.00032 0.00041 0.00001 -0.00039 0.00049 0.00001 0.00038 0.00037 0.00032 0.00030 -0.00081 -0.00088 -0.00065 -0.00048 0.00013 0.00056 0.00006 0.00049 -0.00050 -0.00006 -0.00019 0.00024 0.00038 0.00037 0.00089 0.00072 -0.00010 -0.00031 3.17059 1.82239 3.14087 3.06234 3.23255 1.88841 1.89147 1.90869 3.31495 1.86515 1.87959 1.84014 1.82217 1.82324 1.82334 1.82173 1.86958 1.45282 1.42479 2.51861 1.88150 1.88187 1.89472 2.51335 1.51782 1.51143 1.81233 1.82207 1.81188 1.83387 1.97967 1.82487 1.83337 3.13679 3.13787 3.15201 3.01114 3.09887 3.10356 3.16665 3.10703 3.14267 3.11305 -1.11870 1.97499 -2.42458 0.10027 -1.74369 2.68002 0.10664 1.36443 2.42803 0.35370 -2.01550 2.19336 1.26028 -0.81405 -0.12630 -2.20063 0.05626 -1.79068 1.20612 2.59915 2.02528 -2.29503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000015 0.001446 0.000478 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.790642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 17 14 16 1.678 0.9644 1.662 1.6204 1.7104 0.9993 1.0009 1.0101 1.7541 0.987 0.9946 0.9737 0.9643 0.9648 0.9649 0.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 10 6 14 14 16 12 107.1227 83.2269 81.6312 144.2873 107.8013 107.8183 108.5742 144.0076 86.9789 86.5926 103.8444 104.3931 103.8044 105.0746 113.4464 104.5566 105.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 A25 A26 1 1 1 13 1 1 1 1 13 2 4 5 6 8 2 4 5 6 9 15 13 17 7 9 15 13 17 16 9 10 7 6 16 9 10 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7849 180.5994 172.5501 177.5701 177.7973 181.4346 178.0421 180.0335 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 3 4 5 3 4 5 8 2 2 3 3 4 4 8 8 2 3 5 8 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 11 11 11 11 10 10 10 10 6 14 6 14 6 14 6 14 16 16 16 16 12 -64.1183 113.137 -138.9361 5.728 -99.8598 153.6041 6.1473 78.2034 139.1086 20.2334 -115.4827 125.642 72.2374 -46.6379 -7.2254 -126.1007 3.2019 -102.6196 69.0546 148.8789 116.0456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0133081697 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:-.264,.6956,-.0632;-.2387,1.5415,1.371;.3136,1.2569,-.5912;-1.7589,1.3663,-.293;.7258,-.3035,.6484;1.8663,-1.8754,-.2904;-.5736,-1.2476,-1.9237;-.5165,-.5226,-1.2567;-.1796,2.0225,2.2373;.3275,1.4259,2.7939;.2518,-1.7315,-1.7881;2.574,-1.7212,-1.6413;1.3614,-.9538,1.092;.7893,-1.5628,1.5678;-2.6474,1.7967,-.407;-2.7503,2.3263,.3877;2.0809,-2.36,-1.1201; 0.000000 1.665305 0.000000 0.963028 2.058201 0.000000 1.654472 2.260666 2.096678 0.000000 1.576257 2.203716 2.035087 3.138245 0.000000 3.346649 4.343528 3.508972 4.863237 2.157060 0.000000 2.707964 4.329680 2.972390 3.301014 3.032456 3.002537 0.000000 1.723962 3.352964 2.073296 2.457715 2.284933 2.905454 0.986795 0.000000 2.657158 0.992673 2.971502 3.054046 2.958862 5.076312 5.306885 4.335816 0.000000 3.007766 1.535748 3.389355 3.726307 2.784380 4.772818 5.496873 4.573452 0.960653 0.000000 3.021909 4.575235 3.219771 3.984311 2.863662 2.206946 0.966356 1.527766 5.521120 5.565062 0.000000 4.047885 5.256401 3.883446 5.488592 3.266219 1.532802 3.195559 3.337023 6.053176 5.884045 2.326892 0.000000 2.587886 2.977336 2.969549 4.127650 1.011706 1.736421 3.595139 3.037881 3.541910 3.103035 3.182908 3.087024 0.000000 2.978294 3.275967 3.583056 4.305316 1.560454 2.170355 3.761340 3.280995 3.773816 3.263307 3.402861 3.675345 0.961552 0.000000 2.647783 3.004673 3.015360 0.993757 4.111348 5.819892 3.983527 3.262161 3.623956 4.385500 4.770807 6.415722 5.087465 5.195831 0.000000 3.007292 2.809089 3.389518 1.538698 4.366596 6.279077 4.780457 3.976151 3.181480 4.009123 5.496527 6.989015 5.306693 5.389474 0.960467 0.000000 3.994043 5.177596 4.060216 5.414221 3.031996 0.984517 2.988271 3.184528 5.965622 5.720773 2.046203 0.960718 2.718121 3.086787 6.335858 6.897450 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:-.6537,.1351,.3365;-1.7524,-1.1099,.21;-.565,.1746,1.2946;-1.9352,1.1363,.0322;.4221,-.9311,-.0998;2.5659,-.7044,-.0236;1.2451,1.9853,-.2154;.5123,1.351,-.0298;-2.3685,-1.885,.1391;-1.8185,-2.5787,-.2337;2.0347,1.4352,-.1264;3.3094,-.0418,1.1416;1.124,-1.6041,-.3792;1.0916,-1.6006,-1.3402;-2.7282,1.7104,-.1388;-3.4495,1.0837,-.2358;3.3294,-.1185,.1842; 2.1266719 1.0211642 0.7112048 -19.11318 -19.10656 -19.10135 -19.10033 -19.09622 -19.05971 -1.00870 -0.99428 -0.98947 -0.98801 -0.98524 -0.91576 -0.52142 -0.51758 -0.51200 -0.50721 -0.50029 -0.42366 -0.40216 -0.39508 -0.38946 -0.37999 -0.36950 -0.31502 -0.30991 -0.30695 -0.30561 -0.30277 -0.27051 -0.26838 0.01426 0.04717 0.06341 0.08764 0.08882 0.09568 0.12611 0.12834 0.13940 0.14365 0.14893 0.15608 0.16791 0.17570 0.18644 0.19121 0.19821 0.20792 0.21069 0.22284 0.23321 0.24010 0.24845 0.25980 0.26649 0.27203 0.28777 0.31686 0.32213 0.32354 0.34307 0.36973 0.41752 0.43300 0.48094 0.49915 0.51928 0.52895 0.53682 0.57593 0.59274 0.60287 0.61838 0.64634 0.65441 0.67748 0.93009 0.94734 0.96188 0.96371 0.98189 0.99311 1.00444 1.00950 1.01454 1.03353 1.04716 1.05292 1.06471 1.07459 1.09586 1.13087 1.22574 1.24141 1.24668 1.25391 1.26233 1.29834 1.30810 1.31333 1.32448 1.33046 1.35958 1.39414 1.40747 1.42979 1.46258 1.46763 1.48754 1.50461 1.52388 1.54742 1.57557 1.58158 1.59805 1.60775 1.64717 1.72188 1.72632 1.75879 1.78761 1.80531 1.85042 2.03689 2.05903 2.06500 2.08561 2.09929 2.23290 2.35443 2.45673 2.47038 2.53030 2.53804 2.55172 2.59409 2.62365 2.65618 2.68549 2.74223 2.75857 2.79357 2.84138 2.88906 2.93432 3.09296 3.09668 3.10117 3.12017 3.13624 3.14243 3.14321 3.14571 3.15957 3.16725 3.20003 3.23021 3.25009 3.32308 3.33262 3.34664 3.35515 3.39145 3.67298 3.69741 3.71370 3.74577 3.77532 3.89865 3.91683 3.93749 3.95848 3.97850 3.99533 4.95298 4.95683 4.96517 5.01647 5.05501 5.21719 5.26976 5.33327 5.35468 5.36708 5.39456 5.44059 5.59647 5.66335 5.68117 5.71025 5.71551 5.77349 49.88358 49.89566 49.90884 49.92825 49.94834 50.03739 1-A. 2.4429 -5.4445 1.1198 6.0716 -74.6526 -69.0482 -37.5267 -0.0170 6.0965 7.0221 -14.2435 -8.6390 22.8825 -0.0170 6.0965 7.0221 -14.1527 -49.8880 2.9440 17.4754 0.5615 12.1477 14.5519 -8.3630 -5.1070 -1.5069 -1491.4268 -699.9815 -54.2906 -9.1428 83.3436 29.0787 34.2364 7.7744 15.4567 -433.5757 -191.0643 -112.7434 18.8401 10.1578 -8.1932 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:-.059,1.0651,-.2004;-.3435,1.3681,1.4253;.4025,1.8336,-.556;-1.6916,1.3451,-.3361;1.0522,.0645,.424;1.5668,-1.9988,-.2244;-.3468,-.7924,-2.1446;-.2442,-.0862,-1.4517;-.5245,1.5122,2.3974;.1727,1.0203,2.8465;.2221,-1.5157,-1.8262;2.2315,-2.8382,-1.3437;1.7237,-.5869,.8046;1.4374,-.7403,1.7132;-2.6788,1.4924,-.4111;-2.9562,1.7334,.4801;1.3971,-2.7229,-.8732; 0.000000 1.678045 0.000000 0.964367 2.167654 0.000000 1.662004 2.218166 2.161540 0.000000 1.620360 2.156368 2.124121 3.121807 0.000000 3.468548 4.207943 4.019021 4.670222 2.223175 0.000000 2.704270 4.172818 3.159326 3.106151 3.047853 2.967263 0.000000 1.710444 3.225275 2.215052 2.321255 2.285111 2.905858 0.994647 0.000000 2.676849 0.999264 3.112092 2.976942 2.911373 4.855364 5.096409 4.177293 0.000000 3.056066 1.551560 3.505881 3.702705 2.748721 4.526415 5.335474 4.457930 0.964255 0.000000 3.063085 4.382761 3.586618 3.750548 2.872213 2.146514 0.973739 1.549516 5.250221 5.316746 0.000000 4.667798 5.656039 5.078469 5.822809 3.597385 1.548944 3.387339 3.703206 6.365318 6.056716 2.453436 0.000000 2.630054 2.912223 3.075009 4.086343 1.010088 1.754058 3.609351 3.035556 3.463815 3.026236 3.168396 3.152947 0.000000 3.026621 2.774917 3.583993 4.282406 1.567863 2.313981 4.250747 3.643123 3.064521 2.446144 3.821701 3.791555 0.964871 0.000000 2.662776 2.973427 3.103508 1.000933 4.081183 5.499811 3.696391 3.082516 3.539692 4.355007 4.412007 6.613137 5.018318 5.142043 0.000000 3.050229 2.802329 3.516341 1.554425 4.342286 5.906193 4.480829 3.794460 3.104607 3.987331 5.096770 7.151036 5.233657 5.190749 0.964018 0.000000 4.113588 5.004946 4.674579 5.135854 3.093816 0.987016 2.895609 3.159219 5.685600 5.417270 1.935518 0.964815 2.735736 3.259091 5.881730 6.375051 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:-.7463,.1064,.7717;-1.7021,-1.0981,.0997;-.9255,.1155,1.7193;-1.8445,1.1146,.0372;.4145,-.9903,.4973;2.4637,-.6569,-.298;1.142,1.9539,.1938;.4363,1.2937,.4295;-2.2524,-1.8109,-.3334;-1.6446,-2.5519,-.4393;1.8929,1.4017,-.0879;3.8579,-.0633,.0229;1.1496,-1.654,.2986;.7811,-2.2438,-.3702;-2.4947,1.7193,-.4248;-3.1439,1.1236,-.8159;3.1286,.0046,-.6051; 2.0074518 1.0977854 0.7669583 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= 5.99D-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 9.61110799e-01 -2.14204758e+00 4.40561025e-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 -0.000886387 0.000680021 -0.002038269 -0.000163725 -0.002704518 -0.004635992 0.001250274 0.001508708 -0.001335027 0.004982457 -0.002403362 0.000481884 -0.001527738 0.001598693 -0.000602509 -0.000639966 0.001072688 0.002525509 -0.003992933 -0.001699898 -0.004054288 -0.000045799 0.004012456 0.004255267 -0.001938197 0.004421003 0.003380799 0.002006577 -0.001541859 0.002953223 0.004447411 -0.003350551 0.000241502 0.002867576 0.001920678 -0.003093829 0.003172032 -0.000828788 0.000531679 -0.001456204 -0.002203892 0.002652964 -0.004739245 0.000297348 -0.003065167 -0.001340402 0.002430690 0.002882934 -0.001995731 -0.003209417 -0.001080679 0.004982457 0.002597984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.399767784846 -458.399769321742 -0.000001536897 -458.399769332219 -0.000000010477 -458.399769336637 -0.000000004418 -458.399769337836 -0.000000001200 -458.399769337834 0.000000000002 -458.399769338 6 4.568354458535e+02 -1.643366214932e+03 4.540028388842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT7968.900S Tue Jul 18 13:24:49 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 -1.149519 0.443679 0.271037 0.445097 0.449050 0.429567 -0.797028 0.425254 -0.773626 0.305379 0.346633 0.303886 -0.794268 0.302435 -0.775376 0.304978 -0.737179 -1.00000 -19.11573 -19.10933 -19.10270 -19.10074 -19.09272 -19.05973 -1.00799 -0.99351 -0.98846 -0.98569 -0.97858 -0.91306 -0.52616 -0.51668 -0.51188 -0.50948 -0.49704 -0.42595 -0.40308 -0.39338 -0.38410 -0.37513 -0.36468 -0.31504 -0.31306 -0.30740 -0.30494 -0.29946 -0.27020 -0.26885 0.01438 0.04940 0.05938 0.08298 0.09992 0.10221 0.11719 0.13087 0.13654 0.14725 0.14928 0.16045 0.17054 0.17630 0.18547 0.19583 0.19773 0.20562 0.20774 0.22627 0.24046 0.25035 0.25167 0.26386 0.26734 0.27409 0.28358 0.30283 0.31572 0.31674 0.31884 0.32865 0.36329 0.38997 0.47070 0.50685 0.52389 0.52807 0.55492 0.56774 0.58817 0.59456 0.61007 0.62548 0.63913 0.64597 0.93018 0.94840 0.96050 0.97010 0.98063 0.98133 1.00695 1.01323 1.01974 1.02860 1.03920 1.05569 1.07166 1.08554 1.11116 1.11451 1.21320 1.22675 1.23400 1.24295 1.27266 1.28346 1.30939 1.31820 1.32434 1.34627 1.35732 1.39134 1.40517 1.44512 1.44709 1.47219 1.48775 1.50321 1.52133 1.55206 1.56773 1.58572 1.60803 1.62584 1.63859 1.68764 1.73103 1.75815 1.77521 1.78145 1.86764 2.03111 2.05770 2.06987 2.08251 2.09591 2.26211 2.33029 2.43756 2.45894 2.51923 2.52902 2.53401 2.55641 2.59863 2.63359 2.68485 2.72754 2.76817 2.78375 2.80505 2.88529 2.89545 3.07769 3.08281 3.08835 3.10505 3.12598 3.12730 3.14244 3.14770 3.16594 3.18052 3.20055 3.21106 3.22560 3.30635 3.33010 3.33359 3.34569 3.36438 3.67014 3.69657 3.71187 3.73757 3.75532 3.89790 3.90258 3.92613 3.93120 3.94431 3.98384 4.95567 4.95876 4.96921 5.00616 5.01155 5.20292 5.22278 5.32945 5.34643 5.35044 5.39295 5.42105 5.61005 5.64463 5.65911 5.68608 5.70068 5.76535 49.87477 49.88383 49.90855 49.91302 49.93180 50.02283 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 -1.123811 0.410299 0.280650 0.432169 0.425997 0.418933 -0.813784 0.407461 -0.758190 0.305439 0.372720 0.312572 -0.771416 0.309040 -0.770608 0.306946 -0.744415 -1.00000 1.24872390e+00 -3.00753059e+00 4.79447922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1739 -7.6444 1.2186 8.3663 -60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116 -4.4149 -7.0266 11.4414 -1.5700 2.7908 4.0116 56.6760 -69.6235 8.6538 16.4876 -1.5359 20.6099 -9.0252 -2.1703 -8.8805 1.9165 -1019.7926 -646.2303 -100.3352 -34.8919 96.8761 21.1709 32.9206 -0.7722 2.7633 -394.8856 -220.5247 -126.2392 -6.8407 -20.4470 -3.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3997693 5.47E-9 1.624E-5 0.5666931,-0.2553001,-0.311393,2.9589983,-5.3596933,-5.6614024 C01 [X(H11O6)] 2.6758437 -0.484717 1.8545436 0.000009385 0.000027757 0.000034797 -0.000011769 -0.000007691 0.000002652 -0.000002387 -0.000006212 -0.000009012 -0.000036097 -0.000004800 -0.000019587 0.000020719 -0.000034016 0.000014489 -0.000009175 -0.000026470 -0.000010797 -0.000012023 0.000004748 -0.000019378 0.000009206 0.000003818 -0.000004388 0.000020502 -0.000010169 -0.000014650 -0.000019078 0.000006576 0.000007445 0.000027853 -0.000002615 0.000016904 -0.000010447 0.000000869 0.000000699 -0.000014133 0.000030513 -0.000005565 -0.000012452 -0.000003041 -0.000002895 0.000028753 -0.000002235 0.000009882 -0.000004236 -0.000002929 -0.000014409 0.000015378 0.000025897 0.000013813 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:-.059,1.0651,-.2004;-.3435,1.3681,1.4253;.4025,1.8336,-.556;-1.6916,1.3451,-.3361;1.0522,.0646,.424;1.5668,-1.9988,-.2244;-.3468,-.7924,-2.1446;-.2442,-.0862,-1.4517;-.5245,1.5122,2.3974;.1727,1.0203,2.8465;.2221,-1.5157,-1.8262;2.2315,-2.8382,-1.3437;1.7237,-.5869,.8046;1.4374,-.7403,1.7132;-2.6788,1.4924,-.4111;-2.9562,1.7334,.4801;1.3971,-2.7229,-.8732; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF68 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:-.059,1.0651,-.2004;-.3435,1.3681,1.4253;.4025,1.8336,-.556;-1.6916,1.3451,-.3361;1.0522,.0645,.424;1.5668,-1.9988,-.2244;-.3468,-.7924,-2.1446;-.2442,-.0862,-1.4517;-.5245,1.5122,2.3974;.1727,1.0203,2.8465;.2221,-1.5157,-1.8262;2.2315,-2.8382,-1.3437;1.7237,-.5869,.8046;1.4374,-.7403,1.7132;-2.6788,1.4924,-.4111;-2.9562,1.7334,.4801;1.3971,-2.7229,-.8732; Optimization acidity/ CONF68 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/CONF68/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 10 17 14 16 1.678 0.9644 1.662 1.6204 1.7104 0.9993 1.0009 1.0101 1.7541 0.987 0.9946 0.9737 0.9643 0.9648 0.9649 0.964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 10 6 14 14 16 12 107.1227 83.2269 81.6312 144.2873 107.8013 107.8183 108.5742 144.0076 86.9789 86.5926 103.8444 104.3931 103.8044 105.0746 113.4464 104.5566 105.0381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 13 1 1 1 1 13 1 2 4 5 6 8 2 4 5 6 8 9 15 13 17 7 9 15 13 17 7 16 9 10 7 6 16 9 10 7 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7849 180.5994 172.5501 177.5701 177.7973 181.4346 178.0421 180.0335 178.3638 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 3 4 5 3 4 5 8 2 2 3 3 4 4 8 8 2 3 5 8 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 11 11 11 11 10 10 10 10 6 14 6 14 6 14 6 14 16 16 16 16 12 12 -64.1183 113.137 -138.9361 5.728 -99.8598 153.6041 6.1473 78.2034 139.1086 20.2334 -115.4827 125.642 72.2374 -46.6379 -7.2254 -126.1007 3.2019 -102.6196 69.0546 148.8789 116.0456 -131.4777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00034 0.00054 0.00162 0.00201 0.00229 0.00305 0.00390 0.00643 0.00725 0.00943 0.01280 0.01396 0.01533 0.01635 0.01734 0.01991 0.02169 0.02424 0.02457 0.02512 0.02688 0.02820 0.02932 0.03242 0.04250 0.05600 0.06496 0.08410 0.12684 0.12862 0.13069 0.17677 0.36875 0.41003 0.41574 0.43469 0.45161 0.46070 0.52456 0.52743 0.52888 0.52931 0.53001 0.65996 Angle between quadratic step and forces= 79.49 degrees. 1 2 3 0.00309363 0.00000728 0.00000000 0.00000366 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.17105 1.82239 3.14073 3.06204 3.23227 1.88834 1.89149 1.90879 3.31469 1.86519 1.87961 1.84010 1.82218 1.82324 1.82334 1.82173 1.86964 1.45258 1.42473 2.51829 1.88149 1.88178 1.89498 2.51341 1.51807 1.51133 1.81243 1.82200 1.81173 1.83390 1.98001 1.82486 1.83326 3.13693 3.13784 3.15205 3.01157 3.09918 3.10315 3.16663 3.10742 3.14218 3.11304 -1.11908 1.97461 -2.42489 0.09997 -1.74288 2.68090 0.10729 1.36491 2.42790 0.35314 -2.01555 2.19287 1.26078 -0.81398 -0.12611 -2.20087 0.05588 -1.79105 1.20523 2.59843 2.02538 -2.29472 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 -0.00001 0.00043 0.00054 0.00086 0.00008 -0.00013 -0.00017 0.00048 -0.00008 -0.00005 0.00009 -0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00109 0.00023 0.00158 0.00130 0.00131 -0.00161 -0.00226 -0.00156 -0.00029 -0.00021 0.00020 -0.00021 -0.00014 -0.00119 0.00006 0.00015 -0.00015 -0.00029 -0.00056 -0.00062 -0.00047 0.00053 0.00041 -0.00026 0.00052 0.00017 0.00386 0.00391 0.00467 0.00273 -0.00287 -0.00455 -0.00139 -0.00246 -0.00073 0.00084 -0.00077 0.00080 -0.00454 -0.00298 -0.00246 -0.00090 0.00073 0.00043 0.00445 0.00256 0.00072 -0.00018 -0.00094 -0.00001 0.00043 0.00054 0.00086 0.00008 -0.00013 -0.00017 0.00048 -0.00008 -0.00005 0.00009 -0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00109 0.00023 0.00158 0.00129 0.00131 -0.00161 -0.00226 -0.00156 -0.00029 -0.00021 0.00020 -0.00021 -0.00014 -0.00119 0.00006 0.00015 -0.00015 -0.00029 -0.00056 -0.00062 -0.00047 0.00053 0.00041 -0.00026 0.00052 0.00017 0.00386 0.00391 0.00467 0.00273 -0.00287 -0.00455 -0.00139 -0.00246 -0.00073 0.00084 -0.00077 0.00080 -0.00454 -0.00298 -0.00246 -0.00090 0.00073 0.00043 0.00445 0.00256 0.00072 -0.00018 3.17011 1.82238 3.14116 3.06257 3.23313 1.88842 1.89136 1.90862 3.31517 1.86511 1.87956 1.84019 1.82215 1.82322 1.82334 1.82171 1.86968 1.45368 1.42496 2.51987 1.88278 1.88309 1.89337 2.51115 1.51650 1.51104 1.81221 1.82220 1.81152 1.83375 1.97882 1.82492 1.83341 3.13679 3.13755 3.15150 3.01095 3.09871 3.10368 3.16705 3.10716 3.14270 3.11320 -1.11521 1.97852 -2.42022 0.10271 -1.74575 2.67635 0.10590 1.36245 2.42717 0.35397 -2.01632 2.19367 1.25624 -0.81696 -0.12857 -2.20177 0.05661 -1.79062 1.20968 2.60099 2.02610 -2.29490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000015 0.010648 0.003095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.539592e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.1349123670 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) -0.0133260738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.678045 0.000000 0.964367 2.167654 0.000000 1.662004 2.218166 2.161540 0.000000 1.620360 2.156368 2.124121 3.121807 0.000000 3.468548 4.207943 4.019021 4.670222 2.223175 0.000000 2.704270 4.172818 3.159326 3.106151 3.047853 2.967263 0.000000 1.710444 3.225275 2.215052 2.321255 2.285111 2.905858 0.994647 0.000000 2.676849 0.999264 3.112092 2.976942 2.911373 4.855364 5.096409 4.177293 0.000000 3.056066 1.551560 3.505881 3.702705 2.748721 4.526415 5.335474 4.457930 0.964255 0.000000 3.063085 4.382761 3.586618 3.750548 2.872213 2.146514 0.973739 1.549516 5.250221 5.316746 0.000000 4.667798 5.656039 5.078469 5.822809 3.597385 1.548944 3.387339 3.703206 6.365318 6.056716 2.453436 0.000000 2.630054 2.912223 3.075009 4.086343 1.010088 1.754058 3.609351 3.035556 3.463815 3.026236 3.168396 3.152947 0.000000 3.026621 2.774917 3.583993 4.282406 1.567863 2.313981 4.250747 3.643123 3.064521 2.446144 3.821701 3.791555 0.964871 0.000000 2.662776 2.973427 3.103508 1.000933 4.081183 5.499811 3.696391 3.082516 3.539692 4.355007 4.412007 6.613137 5.018318 5.142043 0.000000 3.050229 2.802329 3.516341 1.554425 4.342286 5.906193 4.480829 3.794460 3.104607 3.987331 5.096770 7.151036 5.233657 5.190749 0.964018 0.000000 4.113588 5.004946 4.674579 5.135854 3.093816 0.987016 2.895609 3.159219 5.685600 5.417270 1.935518 0.964815 2.735736 3.259091 5.881730 6.375051 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:-.7463,.1064,.7717;-1.7021,-1.0981,.0997;-.9255,.1155,1.7193;-1.8445,1.1146,.0372;.4145,-.9903,.4973;2.4637,-.6569,-.298;1.142,1.9539,.1938;.4363,1.2937,.4295;-2.2524,-1.8109,-.3334;-1.6446,-2.5519,-.4393;1.8929,1.4017,-.0879;3.8579,-.0633,.0229;1.1496,-1.654,.2986;.7811,-2.2438,-.3702;-2.4947,1.7193,-.4248;-3.1439,1.1236,-.8159;3.1286,.0046,-.6051; 2.0074518 1.0977854 0.7669583 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= 5.99D-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 -458.399769337842 -458.399769338 1 4.568354475580e+02 -1.643366193874e+03 4.540028161217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 3.04D+01 1.49D+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= 1.14D+00 1.63D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.54D-02 1.67D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.08D-05 8.10D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 8.46D-08 3.51D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.18D-10 1.26D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 7.70D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.230 0.236 71.215 0.226 0.983 65.473 67.814 0.315 64.952 0.793 1.525 59.962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1153.700S Tue Jul 18 13:27:14 2023 -19.11573 -19.10933 -19.10270 -19.10074 -19.09272 -19.05973 -1.00799 -0.99351 -0.98846 -0.98569 -0.97858 -0.91306 -0.52616 -0.51668 -0.51188 -0.50948 -0.49704 -0.42595 -0.40308 -0.39338 -0.38410 -0.37513 -0.36468 -0.31504 -0.31306 -0.30740 -0.30494 -0.29946 -0.27020 -0.26885 0.01438 0.04940 0.05938 0.08298 0.09992 0.10221 0.11719 0.13087 0.13654 0.14725 0.14928 0.16045 0.17054 0.17630 0.18547 0.19583 0.19773 0.20562 0.20774 0.22627 0.24046 0.25035 0.25167 0.26386 0.26734 0.27409 0.28358 0.30283 0.31572 0.31674 0.31884 0.32865 0.36329 0.38997 0.47070 0.50685 0.52389 0.52807 0.55492 0.56774 0.58817 0.59456 0.61007 0.62548 0.63913 0.64597 0.93018 0.94840 0.96050 0.97010 0.98063 0.98133 1.00695 1.01323 1.01974 1.02860 1.03920 1.05569 1.07166 1.08554 1.11116 1.11451 1.21320 1.22675 1.23400 1.24295 1.27266 1.28346 1.30939 1.31820 1.32434 1.34627 1.35732 1.39134 1.40517 1.44512 1.44709 1.47219 1.48775 1.50321 1.52133 1.55206 1.56773 1.58572 1.60803 1.62584 1.63859 1.68764 1.73103 1.75815 1.77521 1.78145 1.86764 2.03111 2.05770 2.06987 2.08251 2.09591 2.26211 2.33029 2.43756 2.45894 2.51923 2.52902 2.53401 2.55641 2.59863 2.63359 2.68485 2.72754 2.76817 2.78375 2.80505 2.88529 2.89545 3.07769 3.08281 3.08835 3.10505 3.12598 3.12730 3.14244 3.14770 3.16594 3.18052 3.20055 3.21106 3.22560 3.30635 3.33010 3.33359 3.34569 3.36438 3.67014 3.69657 3.71187 3.73757 3.75532 3.89790 3.90258 3.92613 3.93120 3.94431 3.98384 4.95567 4.95876 4.96921 5.00616 5.01155 5.20292 5.22278 5.32945 5.34643 5.35044 5.39295 5.42105 5.61005 5.64463 5.65911 5.68608 5.70068 5.76535 49.87477 49.88383 49.90855 49.91302 49.93180 50.02283 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 -1.123811 0.410299 0.280650 0.432169 0.425997 0.418933 -0.813784 0.407461 -0.758190 0.305439 0.372720 0.312572 -0.771416 0.309040 -0.770608 0.306946 -0.744415 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.843162 -0.033603 -0.042453 -0.036379 -0.031493 -0.012910 -1.00000 1.24872398e+00 -3.00753065e+00 4.79448050e-01 7.42298728e+01 2.35500207e-01 7.12145334e+01 2.25957013e-01 9.82866738e-01 6.54726114e+01 -13.4983 -0.0006 0.0009 0.0010 9.7619 11.4827 24.6910 33.2673 51.7277 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 22.7082 32.0428 51.6971 62.4663 89.2289 92.7037 111.2002 149.4496 163.0678 175.9036 210.1146 224.5526 252.6835 266.4679 281.1883 303.2908 390.9206 411.4858 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0.110503e+01 0.043376 0.099876 21 0.109333e+01 0.038753 0.089232 22 0.107700e+01 0.032215 0.074179 23 0.106561e+01 0.027600 0.063551 24 0.105315e+01 0.022491 0.051787 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.667576e+06 5.824501 13.411409 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1739 -7.6444 1.2186 8.3663 -60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116 -4.4149 -7.0266 11.4414 -1.5700 2.7908 4.0116 56.6760 -69.6235 8.6538 16.4876 -1.5359 20.6099 -9.0252 -2.1703 -8.8805 1.9165 -1019.7926 -646.2303 -100.3352 -34.8919 96.8761 21.1709 32.9206 -0.7722 2.7633 -394.8855 -220.5247 -126.2392 -6.8407 -20.4470 -3.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3997693 1.642E-9 1.624E-5 0.1304942 0.1458675 -458.2539018 -458.2529576 -458.312558 0.5666934,-0.2553004,-0.3113929,2.9589979,-5.3596933,-5.6614018 C01 [X(H11O6)] 2.6758438 -0.484717 1.8545435 -1.5860116 0.3696261 -0.1508226 0.3611959 -1.2469593 -0.2136781 -0.1568855 -0.2133295 -1.6467695 0.3819485 0.0151795 -0.1163048 0.0224706 0.3881887 0.087072 -0.1311591 0.1495056 1.3304484 0.2973875 -0.0947826 0.0395296 -0.0933798 0.2016561 0.0736338 0.0380417 0.0718851 0.3269524 1.3684613 -0.1842492 0.0416697 -0.1438497 0.4320553 -0.0128496 -0.0216333 -0.0013845 0.3303168 0.8249278 -0.4471712 0.3107006 -0.4831217 0.8647319 -0.2842218 0.3644095 -0.3202976 0.5492279 0.3276763 -0.028437 0.0183699 -0.0042327 0.8245788 0.320367 0.0292594 0.337781 0.70897 -0.9499773 0.0066871 0.0258009 0.0309789 -1.2483217 -0.2159459 0.0544898 -0.2095929 -1.0667345 0.3896694 0.0548731 0.0085127 0.0661337 0.8534426 0.4969462 0.0112502 0.4129022 0.767877 -0.7464498 -0.1365936 0.090023 -0.1404213 -0.8520594 -0.0616809 0.0588331 -0.0816045 -1.3876857 0.3003826 0.1037852 -0.0406238 0.1006288 0.3762774 0.0275237 0.0142361 -0.0112801 0.3681238 0.5497217 -0.1363606 0.0596286 -0.1615028 0.5809779 -0.136597 0.0245173 -0.0747963 0.406924 0.2724429 -0.013157 0.0542963 -0.054164 0.4037318 -0.0111943 0.003824 -0.0241199 0.4024192 -1.0394384 0.2122626 -0.2943461 0.2233868 -1.2977245 0.0223958 -0.288875 0.0252804 -0.9349768 0.3601938 0.0184531 0.0948065 0.0404802 0.3911451 -0.0192273 0.0409768 0.0159185 0.2988022 -1.4082359 0.1098456 0.028438 0.0695677 -0.95654 0.0603068 0.0231697 0.0625186 -0.6465573 0.3692189 0.0043818 -0.0510958 0.0175375 0.4371626 -0.0378673 0.0194982 -0.0505128 0.2375337 -0.7119176 0.1456571 -0.1185826 0.148292 -1.1523431 -0.0949833 -0.0839527 -0.0888734 -1.0448719 69.4856223|-3.9115458|70.0140468|0.4651316|2.0859669|71.4173485 0.000009369 0.000027732 0.000034805 -0.000011771 -0.000007686 0.000002672 -0.000002377 -0.000006193 -0.000009020 -0.000036111 -0.000004801 -0.000019587 0.000020734 -0.000034028 0.000014500 -0.000009173 -0.000026461 -0.000010793 -0.000012028 0.000004760 -0.000019370 0.000009207 0.000003816 -0.000004393 0.000020505 -0.000010175 -0.000014671 -0.000019078 0.000006576 0.000007443 0.000027859 -0.000002621 0.000016905 -0.000010456 0.000000868 0.000000704 -0.000014153 0.000030524 -0.000005562 -0.000012447 -0.000003037 -0.000002909 0.000028772 -0.000002235 0.000009881 -0.000004235 -0.000002928 -0.000014408 0.000015384 0.000025889 0.000013804 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:-.059,1.0651,-.2004;-.3435,1.3681,1.4253;.4025,1.8336,-.556;-1.6916,1.3451,-.3361;1.0522,.0646,.424;1.5668,-1.9988,-.2244;-.3468,-.7924,-2.1446;-.2442,-.0862,-1.4517;-.5245,1.5122,2.3974;.1727,1.0203,2.8465;.2221,-1.5157,-1.8262;2.2315,-2.8382,-1.3437;1.7237,-.5869,.8046;1.4374,-.7403,1.7132;-2.6788,1.4924,-.4111;-2.9562,1.7334,.4801;1.3971,-2.7229,-.8732; 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:-.059,1.0651,-.2004;-.3435,1.3681,1.4253;.4025,1.8336,-.556;-1.6916,1.3451,-.3361;1.0522,.0645,.424;1.5668,-1.9988,-.2244;-.3468,-.7924,-2.1446;-.2442,-.0862,-1.4517;-.5245,1.5122,2.3974;.1727,1.0203,2.8465;.2221,-1.5157,-1.8262;2.2315,-2.8382,-1.3437;1.7237,-.5869,.8046;1.4374,-.7403,1.7132;-2.6788,1.4924,-.4111;-2.9562,1.7334,.4801;1.3971,-2.7229,-.8732; 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/ CONF68 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 30 274.1349123670 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) -0.0133260738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.678045 0.000000 0.964367 2.167654 0.000000 1.662004 2.218166 2.161540 0.000000 1.620360 2.156368 2.124121 3.121807 0.000000 3.468548 4.207943 4.019021 4.670222 2.223175 0.000000 2.704270 4.172818 3.159326 3.106151 3.047853 2.967263 0.000000 1.710444 3.225275 2.215052 2.321255 2.285111 2.905858 0.994647 0.000000 2.676849 0.999264 3.112092 2.976942 2.911373 4.855364 5.096409 4.177293 0.000000 3.056066 1.551560 3.505881 3.702705 2.748721 4.526415 5.335474 4.457930 0.964255 0.000000 3.063085 4.382761 3.586618 3.750548 2.872213 2.146514 0.973739 1.549516 5.250221 5.316746 0.000000 4.667798 5.656039 5.078469 5.822809 3.597385 1.548944 3.387339 3.703206 6.365318 6.056716 2.453436 0.000000 2.630054 2.912223 3.075009 4.086343 1.010088 1.754058 3.609351 3.035556 3.463815 3.026236 3.168396 3.152947 0.000000 3.026621 2.774917 3.583993 4.282406 1.567863 2.313981 4.250747 3.643123 3.064521 2.446144 3.821701 3.791555 0.964871 0.000000 2.662776 2.973427 3.103508 1.000933 4.081183 5.499811 3.696391 3.082516 3.539692 4.355007 4.412007 6.613137 5.018318 5.142043 0.000000 3.050229 2.802329 3.516341 1.554425 4.342286 5.906193 4.480829 3.794460 3.104607 3.987331 5.096770 7.151036 5.233657 5.190749 0.964018 0.000000 4.113588 5.004946 4.674579 5.135854 3.093816 0.987016 2.895609 3.159219 5.685600 5.417270 1.935518 0.964815 2.735736 3.259091 5.881730 6.375051 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:-.7463,.1064,.7717;-1.7021,-1.0981,.0997;-.9255,.1155,1.7193;-1.8445,1.1146,.0372;.4145,-.9903,.4973;2.4637,-.6569,-.298;1.142,1.9539,.1938;.4363,1.2937,.4295;-2.2524,-1.8109,-.3334;-1.6446,-2.5519,-.4393;1.8929,1.4017,-.0879;3.8579,-.0633,.0229;1.1496,-1.654,.2986;.7811,-2.2438,-.3702;-2.4947,1.7193,-.4248;-3.1439,1.1236,-.8159;3.1286,.0046,-.6051; 2.0074518 1.0977854 0.7669583 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= 5.99D-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 -458.399769337836 -458.399769338 1 4.568354447604e+02 -1.643366193398e+03 4.540028184429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT45.300S Tue Jul 18 13:27:20 2023 -19.11573 -19.10933 -19.10270 -19.10074 -19.09272 -19.05973 -1.00799 -0.99351 -0.98846 -0.98569 -0.97858 -0.91306 -0.52616 -0.51668 -0.51188 -0.50948 -0.49704 -0.42595 -0.40308 -0.39338 -0.38410 -0.37513 -0.36468 -0.31504 -0.31306 -0.30740 -0.30494 -0.29946 -0.27020 -0.26885 0.01438 0.04940 0.05938 0.08298 0.09992 0.10221 0.11719 0.13087 0.13654 0.14725 0.14928 0.16045 0.17054 0.17630 0.18547 0.19583 0.19773 0.20562 0.20774 0.22627 0.24046 0.25035 0.25167 0.26386 0.26734 0.27409 0.28358 0.30283 0.31572 0.31674 0.31884 0.32865 0.36329 0.38997 0.47070 0.50685 0.52389 0.52807 0.55492 0.56774 0.58817 0.59456 0.61007 0.62548 0.63913 0.64597 0.93018 0.94840 0.96050 0.97010 0.98063 0.98133 1.00695 1.01323 1.01974 1.02860 1.03920 1.05569 1.07166 1.08554 1.11116 1.11451 1.21320 1.22675 1.23400 1.24295 1.27266 1.28346 1.30939 1.31820 1.32434 1.34627 1.35732 1.39134 1.40517 1.44512 1.44709 1.47219 1.48775 1.50321 1.52133 1.55206 1.56773 1.58572 1.60803 1.62584 1.63859 1.68764 1.73103 1.75815 1.77521 1.78145 1.86764 2.03111 2.05771 2.06987 2.08251 2.09591 2.26211 2.33029 2.43756 2.45894 2.51923 2.52902 2.53401 2.55641 2.59863 2.63359 2.68485 2.72754 2.76817 2.78375 2.80505 2.88529 2.89545 3.07769 3.08281 3.08835 3.10505 3.12598 3.12730 3.14244 3.14770 3.16594 3.18052 3.20055 3.21106 3.22560 3.30635 3.33010 3.33359 3.34569 3.36438 3.67014 3.69657 3.71187 3.73757 3.75532 3.89790 3.90258 3.92613 3.93120 3.94431 3.98384 4.95567 4.95876 4.96921 5.00616 5.01155 5.20292 5.22278 5.32945 5.34643 5.35044 5.39295 5.42105 5.61005 5.64463 5.65911 5.68608 5.70068 5.76535 49.87477 49.88383 49.90855 49.91302 49.93180 50.02283 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 -1.123811 0.410299 0.280650 0.432169 0.425997 0.418933 -0.813784 0.407461 -0.758190 0.305439 0.372720 0.312572 -0.771416 0.309040 -0.770608 0.306946 -0.744415 -1.00000 3.1739 -7.6444 1.2186 8.3663 -60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116 -4.4149 -7.0266 11.4414 -1.5700 2.7908 4.0116 56.6760 -69.6235 8.6538 16.4876 -1.5359 20.6099 -9.0252 -2.1703 -8.8805 1.9165 -1019.7926 -646.2303 -100.3353 -34.8919 96.8761 21.1709 32.9206 -0.7721 2.7633 -394.8856 -220.5247 -126.2392 -6.8407 -20.4470 -3.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF68 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3997693 RMSD=2.321e-09 Dipole=2.6758437,-0.4847171,1.8545435 Quadrupole=0.5666931,-0.2553004,-0.3113928,2.9589987,-5.3596934,-5.6614024 PG=C01 [X(H11O6)] 0 -0.058950125 1.0650768834 -0.2004304369 0 -0.343525651 1.3681127108 1.4253065073 0 0.4025338036 1.8336016552 -0.5559655366 0 -1.691569418 1.3450928878 -0.3360868623 0 1.0521833525 0.0645501014 0.4239849346 0 1.5668237683 -1.9987623766 -0.2243912892 0 -0.3468081931 -0.7924081587 -2.1446437718 0 -0.2442108879 -0.0862317608 -1.4517434181 0 -0.5244588647 1.5122431448 2.3974272258 0 0.1727179364 1.0202531063 2.8465120465 0 0.2220836779 -1.5156871709 -1.8262131327 0 2.2314710026 -2.8381515157 -1.3437209764 0 1.7237381982 -0.5869284011 0.8045987063 0 1.4374332421 -0.7403203879 1.7131557881 0 -2.6787576238 1.4923822109 -0.4111355074 0 -2.9562190276 1.7333849856 0.4800788081 0 1.3970754638 -2.7229244669 -0.873216844 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:-.059,1.0651,-.2004;-.3435,1.3681,1.4253;.4025,1.8336,-.556;-1.6916,1.3451,-.3361;1.0522,.0645,.424;1.5668,-1.9988,-.2244;-.3468,-.7924,-2.1446;-.2442,-.0862,-1.4517;-.5245,1.5122,2.3974;.1727,1.0203,2.8465;.2221,-1.5157,-1.8262;2.2315,-2.8382,-1.3437;1.7237,-.5869,.8046;1.4374,-.7403,1.7132;-2.6788,1.4924,-.4111;-2.9562,1.7334,.4801;1.3971,-2.7229,-.8732; 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/ CONF68 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 30 274.1349123670 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) -0.0133260738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.678045 0.000000 0.964367 2.167654 0.000000 1.662004 2.218166 2.161540 0.000000 1.620360 2.156368 2.124121 3.121807 0.000000 3.468548 4.207943 4.019021 4.670222 2.223175 0.000000 2.704270 4.172818 3.159326 3.106151 3.047853 2.967263 0.000000 1.710444 3.225275 2.215052 2.321255 2.285111 2.905858 0.994647 0.000000 2.676849 0.999264 3.112092 2.976942 2.911373 4.855364 5.096409 4.177293 0.000000 3.056066 1.551560 3.505881 3.702705 2.748721 4.526415 5.335474 4.457930 0.964255 0.000000 3.063085 4.382761 3.586618 3.750548 2.872213 2.146514 0.973739 1.549516 5.250221 5.316746 0.000000 4.667798 5.656039 5.078469 5.822809 3.597385 1.548944 3.387339 3.703206 6.365318 6.056716 2.453436 0.000000 2.630054 2.912223 3.075009 4.086343 1.010088 1.754058 3.609351 3.035556 3.463815 3.026236 3.168396 3.152947 0.000000 3.026621 2.774917 3.583993 4.282406 1.567863 2.313981 4.250747 3.643123 3.064521 2.446144 3.821701 3.791555 0.964871 0.000000 2.662776 2.973427 3.103508 1.000933 4.081183 5.499811 3.696391 3.082516 3.539692 4.355007 4.412007 6.613137 5.018318 5.142043 0.000000 3.050229 2.802329 3.516341 1.554425 4.342286 5.906193 4.480829 3.794460 3.104607 3.987331 5.096770 7.151036 5.233657 5.190749 0.964018 0.000000 4.113588 5.004946 4.674579 5.135854 3.093816 0.987016 2.895609 3.159219 5.685600 5.417270 1.935518 0.964815 2.735736 3.259091 5.881730 6.375051 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:-.7463,.1064,.7717;-1.7021,-1.0981,.0997;-.9255,.1155,1.7193;-1.8445,1.1146,.0372;.4145,-.9903,.4973;2.4637,-.6569,-.298;1.142,1.9539,.1938;.4363,1.2937,.4295;-2.2524,-1.8109,-.3334;-1.6446,-2.5519,-.4393;1.8929,1.4017,-.0879;3.8579,-.0633,.0229;1.1496,-1.654,.2986;.7811,-2.2438,-.3702;-2.4947,1.7193,-.4248;-3.1439,1.1236,-.8159;3.1286,.0046,-.6051; 2.0074518 1.0977854 0.7669583 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= 5.99D-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 -458.399769337836 -458.399769338 1 4.568354447604e+02 -1.643366193398e+03 4.540028184429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT279.200S Tue Jul 18 13:28:00 2023 -19.11573 -19.10933 -19.10270 -19.10074 -19.09272 -19.05973 -1.00799 -0.99351 -0.98846 -0.98569 -0.97858 -0.91306 -0.52616 -0.51668 -0.51188 -0.50948 -0.49704 -0.42595 -0.40308 -0.39338 -0.38410 -0.37513 -0.36468 -0.31504 -0.31306 -0.30740 -0.30494 -0.29946 -0.27020 -0.26885 0.01438 0.04940 0.05938 0.08298 0.09992 0.10221 0.11719 0.13087 0.13654 0.14725 0.14928 0.16045 0.17054 0.17630 0.18547 0.19583 0.19773 0.20562 0.20774 0.22627 0.24046 0.25035 0.25167 0.26386 0.26734 0.27409 0.28358 0.30283 0.31572 0.31674 0.31884 0.32865 0.36329 0.38997 0.47070 0.50685 0.52389 0.52807 0.55492 0.56774 0.58817 0.59456 0.61007 0.62548 0.63913 0.64597 0.93018 0.94840 0.96050 0.97010 0.98063 0.98133 1.00695 1.01323 1.01974 1.02860 1.03920 1.05569 1.07166 1.08554 1.11116 1.11451 1.21320 1.22675 1.23400 1.24295 1.27266 1.28346 1.30939 1.31820 1.32434 1.34627 1.35732 1.39134 1.40517 1.44512 1.44709 1.47219 1.48775 1.50321 1.52133 1.55206 1.56773 1.58572 1.60803 1.62584 1.63859 1.68764 1.73103 1.75815 1.77521 1.78145 1.86764 2.03111 2.05771 2.06987 2.08251 2.09591 2.26211 2.33029 2.43756 2.45894 2.51923 2.52902 2.53401 2.55641 2.59863 2.63359 2.68485 2.72754 2.76817 2.78375 2.80505 2.88529 2.89545 3.07769 3.08281 3.08835 3.10505 3.12598 3.12730 3.14244 3.14770 3.16594 3.18052 3.20055 3.21106 3.22560 3.30635 3.33010 3.33359 3.34569 3.36438 3.67014 3.69657 3.71187 3.73757 3.75532 3.89790 3.90258 3.92613 3.93120 3.94431 3.98384 4.95567 4.95876 4.96921 5.00616 5.01155 5.20292 5.22278 5.32945 5.34643 5.35044 5.39295 5.42105 5.61005 5.64463 5.65911 5.68608 5.70068 5.76535 49.87477 49.88383 49.90855 49.91302 49.93180 50.02283 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 -1.123811 0.410299 0.280650 0.432169 0.425997 0.418933 -0.813784 0.407461 -0.758190 0.305439 0.372720 0.312572 -0.771416 0.309040 -0.770608 0.306946 -0.744415 -1.00000 3.1739 -7.6444 1.2186 8.3663 -60.4759 -63.0876 -44.6196 -1.5700 2.7908 4.0116 -4.4149 -7.0266 11.4414 -1.5700 2.7908 4.0116 56.6760 -69.6235 8.6538 16.4876 -1.5359 20.6099 -9.0252 -2.1703 -8.8805 1.9165 -1019.7926 -646.2303 -100.3353 -34.8919 96.8761 21.1709 32.9206 -0.7721 2.7633 -394.8856 -220.5247 -126.2392 -6.8407 -20.4470 -3.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF68 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3997693 RMSD=2.321e-09 Dipole=2.6758437,-0.4847171,1.8545435 Quadrupole=0.5666931,-0.2553004,-0.3113928,2.9589987,-5.3596934,-5.6614024 PG=C01 [X(H11O6)] 0 -0.058950125 1.0650768834 -0.2004304369 0 -0.343525651 1.3681127108 1.4253065073 0 0.4025338036 1.8336016552 -0.5559655366 0 -1.691569418 1.3450928878 -0.3360868623 0 1.0521833525 0.0645501014 0.4239849346 0 1.5668237683 -1.9987623766 -0.2243912892 0 -0.3468081931 -0.7924081587 -2.1446437718 0 -0.2442108879 -0.0862317608 -1.4517434181 0 -0.5244588647 1.5122431448 2.3974272258 0 0.1727179364 1.0202531063 2.8465120465 0 0.2220836779 -1.5156871709 -1.8262131327 0 2.2314710026 -2.8381515157 -1.3437209764 0 1.7237381982 -0.5869284011 0.8045987063 0 1.4374332421 -0.7403203879 1.7131557881 0 -2.6787576238 1.4923822109 -0.4111355074 0 -2.9562190276 1.7333849856 0.4800788081 0 1.3970754638 -2.7229244669 -0.873216844 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:-.059,1.0651,-.2004;-.3435,1.3681,1.4253;.4025,1.8336,-.556;-1.6916,1.3451,-.3361;1.0522,.0645,.424;1.5668,-1.9988,-.2244;-.3468,-.7924,-2.1446;-.2442,-.0862,-1.4517;-.5245,1.5122,2.3974;.1727,1.0203,2.8465;.2221,-1.5157,-1.8262;2.2315,-2.8382,-1.3437;1.7237,-.5869,.8046;1.4374,-.7403,1.7132;-2.6788,1.4924,-.4111;-2.9562,1.7334,.4801;1.3971,-2.7229,-.8732; 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/ CONF68 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 30 274.1349123670 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) -0.0133260738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.678045 0.000000 0.964367 2.167654 0.000000 1.662004 2.218166 2.161540 0.000000 1.620360 2.156368 2.124121 3.121807 0.000000 3.468548 4.207943 4.019021 4.670222 2.223175 0.000000 2.704270 4.172818 3.159326 3.106151 3.047853 2.967263 0.000000 1.710444 3.225275 2.215052 2.321255 2.285111 2.905858 0.994647 0.000000 2.676849 0.999264 3.112092 2.976942 2.911373 4.855364 5.096409 4.177293 0.000000 3.056066 1.551560 3.505881 3.702705 2.748721 4.526415 5.335474 4.457930 0.964255 0.000000 3.063085 4.382761 3.586618 3.750548 2.872213 2.146514 0.973739 1.549516 5.250221 5.316746 0.000000 4.667798 5.656039 5.078469 5.822809 3.597385 1.548944 3.387339 3.703206 6.365318 6.056716 2.453436 0.000000 2.630054 2.912223 3.075009 4.086343 1.010088 1.754058 3.609351 3.035556 3.463815 3.026236 3.168396 3.152947 0.000000 3.026621 2.774917 3.583993 4.282406 1.567863 2.313981 4.250747 3.643123 3.064521 2.446144 3.821701 3.791555 0.964871 0.000000 2.662776 2.973427 3.103508 1.000933 4.081183 5.499811 3.696391 3.082516 3.539692 4.355007 4.412007 6.613137 5.018318 5.142043 0.000000 3.050229 2.802329 3.516341 1.554425 4.342286 5.906193 4.480829 3.794460 3.104607 3.987331 5.096770 7.151036 5.233657 5.190749 0.964018 0.000000 4.113588 5.004946 4.674579 5.135854 3.093816 0.987016 2.895609 3.159219 5.685600 5.417270 1.935518 0.964815 2.735736 3.259091 5.881730 6.375051 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:-.7463,.1064,.7717;-1.7021,-1.0981,.0997;-.9255,.1155,1.7193;-1.8445,1.1146,.0372;.4145,-.9903,.4973;2.4637,-.6569,-.298;1.142,1.9539,.1938;.4363,1.2937,.4295;-2.2524,-1.8109,-.3334;-1.6446,-2.5519,-.4393;1.8929,1.4017,-.0879;3.8579,-.0633,.0229;1.1496,-1.654,.2986;.7811,-2.2438,-.3702;-2.4947,1.7193,-.4248;-3.1439,1.1236,-.8159;3.1286,.0046,-.6051; 2.0074518 1.0977854 0.7669583 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= 3.76D-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 -458.403768878620 -458.415625142370 -0.011856263749 -458.415686285926 -0.000061143557 -458.415700882026 -0.000014596099 -458.415709551445 -0.000008669420 -458.415709568473 -0.000000017028 -458.415709639445 -0.000000070972 -458.415709639503 -0.000000000058 -458.415709639631 -0.000000000127 -458.415709640 9 4.567852152215e+02 -1.643509569008e+03 4.541804832901e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT388.500S Tue Jul 18 13:28:49 2023 -19.11552 -19.10906 -19.10265 -19.10079 -19.09281 -19.05966 -1.00681 -0.99235 -0.98731 -0.98454 -0.97751 -0.91221 -0.52487 -0.51547 -0.51062 -0.50831 -0.49590 -0.42575 -0.40309 -0.39379 -0.38452 -0.37529 -0.36477 -0.31530 -0.31324 -0.30788 -0.30546 -0.29998 -0.26989 -0.26858 0.01311 0.04785 0.05774 0.08123 0.09816 0.10091 0.11633 0.12997 0.13579 0.14596 0.14840 0.15950 0.16956 0.17484 0.18416 0.19396 0.19580 0.20340 0.20531 0.22463 0.23650 0.24626 0.24900 0.25966 0.26366 0.26815 0.27999 0.29150 0.30434 0.31141 0.31514 0.32518 0.35104 0.37436 0.45449 0.46215 0.50212 0.50305 0.51222 0.51818 0.54151 0.54361 0.55072 0.56581 0.57791 0.61858 0.63117 0.65509 0.66931 0.68371 0.68696 0.69642 0.71205 0.73882 0.75020 0.76106 0.76767 0.77917 0.78248 0.79318 0.80425 0.83264 0.83790 0.85239 0.86383 0.87538 0.90528 0.91088 0.91477 0.93280 0.93951 0.94774 0.97318 0.97598 0.99058 0.99806 1.01649 1.02432 1.02564 1.03635 1.05043 1.05690 1.07734 1.07989 1.09334 1.09844 1.12030 1.12774 1.13316 1.14124 1.15485 1.17998 1.19467 1.20256 1.21893 1.24421 1.25609 1.25840 1.29360 1.30668 1.31707 1.32746 1.35856 1.38356 1.40487 1.42602 1.46679 1.47779 1.52449 1.53975 1.56058 1.56831 1.58273 1.59189 1.59917 1.60807 1.61905 1.63561 1.65993 1.68679 1.69955 1.80084 1.84714 1.87263 1.95711 1.96652 2.03284 2.13391 2.19826 2.23928 2.33871 2.37479 2.60332 2.68587 2.70559 2.73146 2.74314 2.75390 2.76684 2.77960 2.79899 2.80860 2.87109 3.02069 3.06158 3.11860 3.12596 3.13769 3.16669 3.16905 3.21122 3.23217 3.24143 3.24645 3.26442 3.27897 3.32181 3.33096 3.37277 3.38921 3.39947 3.42929 3.43793 3.44238 3.47213 3.48497 3.49061 3.51340 3.53411 3.55035 3.59087 3.61955 3.62710 3.77329 3.78126 3.81159 3.87812 3.93655 3.96820 3.99423 3.99818 4.01990 4.06159 4.10747 4.13984 4.15017 4.19570 4.21269 4.22570 4.23816 4.25148 4.27259 4.30065 4.34522 4.37804 4.44578 4.63402 4.64725 4.66935 4.70900 4.76422 4.79467 4.84855 4.87323 4.88914 4.96490 5.01093 5.01282 5.01779 5.01907 5.02310 5.03651 5.04067 5.06749 5.07678 5.11041 5.13172 5.15646 5.17755 5.19960 5.21721 5.23927 5.27165 5.27921 5.29008 5.30688 5.33000 5.34009 5.35349 5.35931 5.40265 5.40579 5.43403 5.45014 5.45677 5.46260 5.48215 5.48952 5.54610 5.57674 5.58762 5.59291 5.59613 5.60085 5.61068 5.62307 5.62914 5.67511 5.71563 5.73940 5.74964 5.80499 5.81593 5.90619 6.06281 6.07151 6.85637 6.92398 6.96248 6.97684 6.98556 7.00231 7.00734 7.02275 7.05099 7.08470 7.15165 14.33193 14.33756 14.34710 14.34828 14.35852 14.36068 14.36874 14.38325 14.39356 14.40161 14.41037 14.41446 14.42750 14.45696 14.47220 14.47775 14.55483 14.56455 14.63318 14.64325 14.64936 14.65962 14.67133 14.68447 15.03202 15.04822 15.07139 15.07334 15.07757 15.09224 50.00809 50.01731 50.02460 50.04058 50.05638 50.20149 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 -1.211236 0.526495 0.240703 0.529728 0.570164 0.508052 -0.901038 0.495978 -0.833783 0.299168 0.400668 0.286959 -0.873847 0.295145 -0.838130 0.298928 -0.793955 -1.00000 3.1134 -7.2487 1.1272 7.9692 -59.6655 -61.8430 -44.3553 -1.5042 2.6692 3.8783 -4.3776 -6.5551 10.9326 -1.5042 2.6692 3.8783 54.8258 -65.5451 8.4348 15.7761 -1.2728 19.1481 -8.4237 -2.0561 -8.8276 1.4655 -1010.0121 -633.8750 -99.3540 -30.0071 94.4372 18.9663 32.2290 -1.6508 2.5770 -388.0884 -217.7812 -125.1673 -7.1421 -19.0223 -3.7917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF68water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4157096 RMSD=4.684e-09 Dipole=2.5540918,-0.4973469,1.7491262 Quadrupole=0.5197405,-0.3122814,-0.2074591,2.8656914,-5.051721,-5.4562447 PG=C01 [X(H11O6)] 0 -0.058950125 1.0650768834 -0.2004304369 0 -0.343525651 1.3681127108 1.4253065073 0 0.4025338036 1.8336016552 -0.5559655366 0 -1.691569418 1.3450928878 -0.3360868623 0 1.0521833525 0.0645501014 0.4239849346 0 1.5668237683 -1.9987623766 -0.2243912892 0 -0.3468081931 -0.7924081587 -2.1446437718 0 -0.2442108879 -0.0862317608 -1.4517434181 0 -0.5244588647 1.5122431448 2.3974272258 0 0.1727179364 1.0202531063 2.8465120465 0 0.2220836779 -1.5156871709 -1.8262131327 0 2.2314710026 -2.8381515157 -1.3437209764 0 1.7237381982 -0.5869284011 0.8045987063 0 1.4374332421 -0.7403203879 1.7131557881 0 -2.6787576238 1.4923822109 -0.4111355074 0 -2.9562190276 1.7333849856 0.4800788081 0 1.3970754638 -2.7229244669 -0.873216844