Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF65 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:.6713,.4837,-.1319;.9003,1.894,.7385;.6681,.8618,-1.0173;-.8267,.5851,.3432;.3295,-1.1602,-.6186;3.0072,-1.396,-.1155;-2.8083,-1.3554,-.9127;-2.7588,-.9933,-1.8025;.9664,2.7351,1.2613;.0554,2.9212,1.5025;-2.4938,-.6207,-.3381;2.195,-.0984,.0416;.0628,-2.0602,-.9162;-.9025,-2.0047,-.9404;-1.7919,.6381,.6418;-1.7904,.2665,1.529;3.1143,-.4719,.121; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187277/Gau-5007.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187277/" 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/ CONF65 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 7 7 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 10 15 17 14 16 1.6731 0.9627 1.5749 1.7481 1.6402 0.9925 1.0117 0.9847 0.9599 0.9619 0.9844 0.9605 1.7427 0.9954 0.9671 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 10 14 11 16 16 12 98.5014 85.351 164.6399 96.7159 104.418 96.4693 103.8731 87.6222 150.9899 82.9592 104.0359 103.4994 103.0272 100.3992 104.5042 103.9028 103.8038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 1 7 1 2 4 5 11 12 2 4 5 11 12 9 15 13 15 17 9 15 13 15 17 16 8 6 5 13 16 8 6 5 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.4217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2862 184.7014 174.8895 178.4004 182.0714 179.6105 180.8269 179.6759 178.8183 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 5 12 2 3 4 12 2 2 3 3 5 5 12 12 2 3 4 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 15 15 10 10 10 10 14 14 14 14 11 16 11 16 11 16 11 16 6 6 6 6 4 16 97.2954 -6.416 -64.3304 -157.243 74.4984 -86.0987 18.0337 170.4537 170.7691 -81.9277 73.0908 -179.606 -22.9028 84.4004 -93.201 14.1022 163.3508 -96.0136 69.5319 -1.1569 -69.4737 -176.8837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 272.8356904749 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= 3.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 40 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00070 0.00098 0.00226 0.00353 0.00851 0.01027 0.01463 0.01721 0.01848 0.02101 0.02184 0.02506 0.02552 0.03079 0.03312 0.03426 0.04267 0.04626 0.05282 0.06183 0.06762 0.07865 0.08217 0.08832 0.09626 0.10814 0.11942 0.14471 0.15621 0.16311 0.16533 0.19395 0.43428 0.47835 0.48766 0.49828 0.50403 0.53065 0.54889 0.55124 0.55255 0.55495 0.56366 1.06414 -1.89577402e-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 3.15533 1.82234 3.06063 3.25044 3.14210 1.89037 1.90902 1.87778 1.82173 1.82323 1.86525 1.82214 3.31500 1.89118 1.84053 1.82335 1.87775 1.43203 2.51473 1.52647 1.88576 1.89059 1.88621 1.50683 2.51119 1.43471 1.83363 1.82191 1.81172 1.81304 1.83390 1.97508 1.82332 3.11105 3.11774 3.14544 3.01259 3.13898 3.11376 3.10826 3.09031 3.14037 3.16796 1.74243 -0.11245 -1.36927 -2.65165 1.13294 -1.97704 -0.09894 2.44694 -2.42310 -0.35361 2.00977 -2.20393 0.12638 2.19587 -1.11137 0.95812 2.48084 -1.92399 1.21244 -0.06053 -2.02589 2.29559 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00027 -0.00000 0.00022 -0.00030 -0.00009 0.00005 -0.00002 0.00004 -0.00000 -0.00000 -0.00001 0.00000 0.00012 0.00002 -0.00001 0.00001 0.00032 -0.00003 -0.00035 0.00004 -0.00003 0.00003 0.00003 -0.00013 -0.00000 -0.00009 0.00001 0.00000 0.00003 -0.00004 -0.00005 -0.00010 -0.00001 0.00014 0.00006 -0.00006 0.00013 -0.00003 -0.00000 -0.00005 0.00020 -0.00003 -0.00004 0.00045 0.00050 0.00050 0.00051 0.00045 0.00050 0.00044 0.00050 -0.00021 -0.00036 -0.00052 -0.00067 -0.00052 -0.00067 -0.00020 -0.00035 -0.00032 0.00003 -0.00035 0.00004 0.00049 0.00059 0.00005 -0.00000 0.00017 0.00011 0.00009 -0.00001 -0.00004 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00005 -0.00004 -0.00002 0.00001 -0.00003 0.00004 0.00005 0.00004 0.00000 0.00001 -0.00000 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00004 0.00000 -0.00002 0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00021 -0.00018 -0.00021 -0.00025 0.00003 0.00005 0.00003 0.00006 -0.00002 -0.00003 -0.00005 -0.00006 -0.00007 -0.00008 -0.00013 -0.00014 -0.00011 -0.00009 0.00003 -0.00006 0.00009 0.00006 -0.00022 -0.00000 0.00040 -0.00019 0.00000 0.00004 -0.00006 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00010 0.00000 -0.00001 0.00001 0.00035 -0.00007 -0.00040 0.00001 -0.00006 0.00005 0.00001 -0.00009 0.00005 -0.00006 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00011 -0.00001 0.00013 -0.00002 -0.00002 0.00014 -0.00004 0.00003 -0.00010 0.00018 -0.00005 -0.00006 0.00024 0.00032 0.00029 0.00026 0.00048 0.00055 0.00048 0.00057 -0.00023 -0.00039 -0.00058 -0.00074 -0.00059 -0.00075 -0.00033 -0.00049 -0.00043 -0.00005 -0.00032 -0.00003 0.00058 0.00065 3.15511 1.82233 3.06103 3.25025 3.14210 1.89040 1.90896 1.87780 1.82173 1.82323 1.86523 1.82214 3.31509 1.89118 1.84053 1.82336 1.87810 1.43196 2.51433 1.52647 1.88570 1.89064 1.88621 1.50674 2.51124 1.43465 1.83364 1.82192 1.81175 1.81306 1.83385 1.97497 1.82331 3.11118 3.11772 3.14542 3.01273 3.13894 3.11379 3.10816 3.09049 3.14032 3.16791 1.74267 -0.11213 -1.36898 -2.65139 1.13342 -1.97649 -0.09846 2.44751 -2.42333 -0.35400 2.00919 -2.20467 0.12579 2.19512 -1.11170 0.95763 2.48041 -1.92404 1.21212 -0.06055 -2.02532 2.29624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001427 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.478745e-09 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 7 7 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 10 15 17 14 16 1.6697 0.9643 1.6196 1.7201 1.6627 1.0003 1.0102 0.9937 0.964 0.9648 0.987 0.9642 1.7542 1.0008 0.974 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 10 14 11 16 16 12 107.587 82.0493 144.0833 87.4601 108.0462 108.323 108.0718 86.3348 143.8808 82.203 105.0594 104.3877 103.8039 103.8795 105.0746 113.164 104.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 1 1 1 7 2 4 5 11 12 2 4 5 11 9 15 13 15 17 9 15 13 15 16 8 6 5 13 16 8 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.2498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6333 180.2203 172.6089 179.8505 178.4052 178.0903 177.0618 179.9298 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 4 5 12 2 3 4 12 2 2 3 3 5 5 12 12 2 3 4 5 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 15 10 10 10 10 14 14 14 14 11 16 11 16 11 16 11 16 6 6 6 6 4 99.8337 -6.4432 -78.4532 -151.9281 64.9125 -113.2759 -5.6686 140.1993 -138.8335 -20.2604 115.1511 -126.2759 7.2408 125.8139 -63.6769 54.8962 142.1414 -110.2365 69.4679 -3.468 -116.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0133157916 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:.6713,.4837,-.1319;.9004,1.894,.7385;.6681,.8618,-1.0173;-.8267,.5851,.3432;.3295,-1.1602,-.6186;3.0072,-1.396,-.1155;-2.8083,-1.3554,-.9127;-2.7588,-.9933,-1.8025;.9664,2.7351,1.2613;.0554,2.9212,1.5025;-2.4938,-.6207,-.3381;2.195,-.0984,.0416;.0628,-2.0601,-.9162;-.9025,-2.0047,-.9404;-1.7919,.6381,.6418;-1.7904,.2665,1.529;3.1143,-.4719,.121; 0.000000 1.673067 0.000000 0.962701 2.049919 0.000000 1.574875 2.202786 2.040108 0.000000 1.748121 3.390514 2.088529 2.303848 0.000000 2.998299 3.999042 3.373764 4.339832 2.734803 0.000000 4.012471 5.199953 4.124634 3.044617 3.157578 5.870072 0.000000 4.091205 5.308714 3.975118 3.290639 3.311609 6.021218 0.961946 0.000000 2.664017 0.992512 2.964797 2.946261 4.371796 4.809008 5.975508 6.096248 0.000000 2.998746 1.533885 3.311497 2.753127 4.607818 5.474442 5.685427 5.845199 0.960537 0.000000 3.358612 4.359228 3.557646 2.167299 2.888027 5.559872 0.984391 1.534172 5.078552 4.736165 0.000000 1.640241 2.476166 2.091510 3.112679 2.245748 1.538899 5.246320 5.361092 3.320514 3.978711 4.733053 0.000000 2.730648 4.367484 2.985682 3.061804 0.984710 3.122813 2.956335 3.144030 5.343430 5.537549 2.990433 3.051579 0.000000 3.053244 4.611776 3.269437 2.891406 1.527862 4.041849 2.013605 2.282998 5.550241 5.581204 2.193346 3.767272 0.967142 0.000000 2.586529 2.972380 2.975617 1.011715 3.053264 5.267125 2.724609 3.093649 3.519853 3.060455 1.742729 4.098537 3.625971 3.206005 0.000000 2.977580 3.242460 3.589162 1.560833 3.337876 5.337172 3.103050 3.691059 3.710121 3.233430 2.183537 4.269520 3.850575 3.470557 0.961868 0.000000 2.635343 3.298536 3.009655 4.086321 2.962410 0.959861 6.076700 6.201972 4.024763 4.772696 5.628821 0.995450 3.593031 4.428322 5.057079 5.155930 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:.7563,.0296,.3548;1.8331,-1.2419,.2029;.6948,.05,1.3154;-.3386,-1.013,-.0862;-.4227,1.285,.0552;1.8665,2.7122,-.3939;-3.2455,-.129,.1091;-3.2709,-.0666,1.0687;2.4166,-2.039,.1063;1.7958,-2.7518,-.0644;-2.4873,-.7305,-.071;1.8217,1.2262,.0035;-1.1437,1.9411,-.0839;-1.941,1.3938,-.0761;-1.0517,-1.6725,-.369;-.9881,-1.6995,-1.3284;2.4475,1.9743,-.1956; 1.8681426 1.1188585 0.7200402 -19.11401 -19.10637 -19.10128 -19.09937 -19.09715 -19.05942 -1.00897 -0.99384 -0.98964 -0.98824 -0.98514 -0.91546 -0.52182 -0.51720 -0.51181 -0.50652 -0.50129 -0.42329 -0.40193 -0.39508 -0.38992 -0.38074 -0.36898 -0.31512 -0.31001 -0.30648 -0.30570 -0.30313 -0.27028 -0.26821 0.01426 0.05106 0.05688 0.08528 0.09255 0.10117 0.11757 0.13003 0.14099 0.14774 0.14853 0.15516 0.16710 0.17254 0.18918 0.19248 0.19974 0.20573 0.21363 0.21825 0.23733 0.24580 0.25044 0.25608 0.26759 0.26970 0.29655 0.31295 0.31999 0.32844 0.34574 0.36820 0.41840 0.43322 0.47253 0.49988 0.51990 0.52650 0.54330 0.57995 0.59647 0.60510 0.62322 0.64108 0.66138 0.67702 0.92742 0.95009 0.96062 0.97550 0.97967 0.99269 1.00755 1.00925 1.01244 1.01975 1.04375 1.05286 1.06745 1.07352 1.09947 1.12907 1.22013 1.23731 1.25238 1.25454 1.26351 1.30109 1.31221 1.31832 1.32287 1.33218 1.35850 1.39942 1.40665 1.44224 1.45022 1.47354 1.48266 1.50210 1.52579 1.54643 1.56649 1.57200 1.60603 1.61702 1.63896 1.71484 1.74021 1.76038 1.79114 1.80146 1.85902 2.03778 2.05622 2.06642 2.08132 2.10923 2.25010 2.35062 2.45353 2.48358 2.49995 2.53724 2.56953 2.58565 2.64016 2.65661 2.69292 2.73803 2.75710 2.78756 2.81778 2.88548 2.95467 3.08913 3.09907 3.10250 3.11982 3.13535 3.14156 3.14441 3.14584 3.15987 3.16818 3.19913 3.23249 3.25260 3.32144 3.33816 3.34737 3.36045 3.38624 3.67584 3.68990 3.72327 3.74513 3.77956 3.89797 3.91601 3.93166 3.96065 3.98055 4.00116 4.95142 4.95444 4.96448 5.02280 5.05478 5.20557 5.27795 5.33659 5.35102 5.37022 5.39698 5.43928 5.59154 5.67047 5.67984 5.69878 5.71735 5.78705 49.88333 49.89416 49.90966 49.93264 49.94534 50.03496 1-A. -5.3963 -2.7612 1.1888 6.1772 -86.9132 -59.2196 -37.6373 2.8819 -4.3337 3.6093 -25.6565 2.0371 23.6194 2.8819 -4.3337 3.6093 -51.9572 -16.8457 2.4181 -7.8678 1.8751 19.7196 -13.8692 -7.1981 -9.7161 -0.7419 -1581.5084 -673.9630 -53.1054 -12.6047 -64.5246 26.9948 6.9935 -3.9744 12.1977 -420.4191 -178.7133 -123.2698 12.3825 -9.3920 10.0496 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:.754,.6735,-.4574;.8925,1.6504,.8897;.949,1.2148,-1.2312;-.8242,.8225,-.1254;.3786,-.9179,-.9914;2.8662,-1.4465,.1253;-2.6126,-1.6918,-.3754;-3.2392,-1.6598,-1.1084;.9504,2.21,1.7168;.0345,2.4326,1.9201;-2.3982,-.7484,-.18;2.164,-.0646,.0243;.1366,-1.8444,-1.2566;-.8044,-1.9168,-1.0157;-1.8084,.8807,.0947;-1.8429,1.1456,1.0219;3.0019,-.5153,.3345; 0.000000 1.669728 0.000000 0.964339 2.165868 0.000000 1.619616 2.159401 2.126212 0.000000 1.720057 3.224675 2.220690 2.285952 0.000000 3.048771 3.751012 3.549451 4.339385 2.777520 0.000000 4.115235 5.005642 4.676057 3.095561 3.150458 5.507086 0.000000 4.670530 5.658692 5.081292 3.600041 3.694933 6.232450 0.964811 0.000000 2.669536 1.000338 3.111449 2.910023 4.176715 4.424123 5.682981 6.364734 0.000000 3.043722 1.552347 3.499946 2.741123 4.452029 5.127057 5.411720 6.052778 0.964237 0.000000 3.469144 4.210338 4.020289 2.224413 2.897874 5.319258 0.987046 1.549187 4.854141 4.521768 0.000000 1.662725 2.303602 2.165503 3.120664 2.224243 1.553369 5.061917 5.746467 3.084017 3.790060 4.617644 0.000000 2.712922 4.170349 3.165412 3.052077 0.993680 3.085321 2.890932 3.384037 5.093334 5.328655 2.964036 2.986469 0.000000 3.074086 4.385763 3.595561 2.880440 1.548501 3.872502 1.931370 2.450108 5.251334 5.314106 2.145712 3.650123 0.973969 0.000000 2.629404 2.918785 3.077798 1.010209 3.032779 5.221960 2.736013 3.154229 3.465400 3.022615 1.754221 4.083920 3.610491 3.172955 0.000000 3.025721 2.784744 3.588283 1.567965 3.639539 5.449594 3.255111 3.789211 3.068918 2.446941 2.310821 4.302867 4.248538 3.822141 0.964876 0.000000 2.663317 3.073711 3.107972 4.079270 2.966819 0.964019 5.780212 6.507190 3.680547 4.473175 5.429577 1.000770 3.536787 4.274969 5.014536 5.167491 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:.8035,.0272,.7644;1.7297,-1.1735,.0654;.9913,.0266,1.7103;-.3837,-1.0392,.488;-.3675,1.2463,.4464;1.8341,2.4985,-.6934;-3.0867,.0287,-.5778;-3.8125,-.0311,.055;2.2575,-1.8945,-.3843;1.6314,-2.6204,-.4881;-2.4334,-.6503,-.2837;1.8158,1.1284,.0383;-1.0565,1.9257,.2204;-1.8233,1.3947,-.0601;-1.1357,-1.6833,.2872;-.7884,-2.2693,-.3962;2.4188,1.7824,-.4202; 1.9049806 1.1462711 0.7733057 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= 5.98D-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 -2.12306325e+00 -1.08634029e+00 4.67709354e-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 0.001272639 -0.000046965 -0.000702806 -0.000441316 -0.005099617 -0.002323170 0.000231068 0.000972204 -0.002455862 0.002405473 0.000113280 -0.000508722 0.001453574 0.005167705 0.001956466 0.000616079 -0.004475596 -0.000926500 -0.000078844 -0.003204333 0.000304311 -0.000929260 0.000402593 -0.003347093 0.003650774 0.003820313 0.002020990 -0.003369938 0.001665690 0.001570432 0.000673534 0.002046541 0.001905099 -0.004640865 0.002488473 -0.000623553 0.002996898 -0.005041731 -0.000979140 -0.005136994 -0.000276652 -0.000429623 -0.003378514 0.000651964 -0.000643235 -0.000669180 -0.000439839 0.003306991 0.005344874 0.001255969 0.001875414 0.005344874 0.002535274 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.399837350471 -458.399837638441 -0.000000287970 -458.399837638313 0.000000000128 -458.399837641810 -0.000000003497 -458.399837642044 -0.000000000234 -458.399837642052 -0.000000000007 -458.399837642 6 4.568355783651e+02 -1.644054876162e+03 4.543289078297e+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) PT7400.500S Tue Jul 18 13:23:37 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 -1.151511 0.454790 0.270468 0.452554 0.410343 0.305272 -0.739025 0.305804 -0.775939 0.304807 0.430972 0.446849 -0.798306 0.355706 -0.798371 0.303616 -0.778029 -1.00000 -19.11591 -19.10933 -19.10171 -19.10069 -19.09369 -19.05969 -1.00816 -0.99312 -0.98816 -0.98573 -0.97916 -0.91302 -0.52622 -0.51655 -0.51331 -0.50695 -0.49807 -0.42634 -0.40292 -0.39355 -0.38441 -0.37494 -0.36450 -0.31518 -0.31306 -0.30709 -0.30428 -0.30031 -0.27082 -0.26829 0.01466 0.05248 0.05417 0.08594 0.09932 0.10346 0.11595 0.13220 0.13520 0.14567 0.14870 0.16178 0.17193 0.18214 0.18404 0.18652 0.19714 0.20560 0.20970 0.23040 0.23714 0.24773 0.25319 0.26292 0.26822 0.27408 0.28568 0.30666 0.31189 0.31542 0.32057 0.32918 0.36587 0.38526 0.46710 0.50561 0.52134 0.53492 0.55373 0.56312 0.58981 0.59799 0.60373 0.62151 0.63485 0.64745 0.93113 0.94614 0.96132 0.97618 0.97841 0.98205 1.00728 1.01065 1.01555 1.02692 1.04397 1.05651 1.07091 1.08131 1.10249 1.11479 1.21390 1.22137 1.23293 1.25615 1.26712 1.29888 1.30790 1.31999 1.32372 1.33558 1.35877 1.39561 1.40901 1.44555 1.45272 1.47590 1.49252 1.49789 1.51254 1.54875 1.58006 1.59351 1.59475 1.62275 1.64125 1.69218 1.73431 1.75395 1.77256 1.78686 1.86794 2.03112 2.05563 2.07046 2.08066 2.09654 2.26304 2.32970 2.43564 2.46891 2.49811 2.53122 2.54637 2.55830 2.60234 2.62917 2.69002 2.73111 2.75127 2.79026 2.80849 2.85679 2.91423 3.07631 3.08757 3.08870 3.10210 3.12560 3.12719 3.14295 3.14689 3.16525 3.17776 3.19963 3.21107 3.22955 3.30685 3.33203 3.33717 3.34243 3.36333 3.67265 3.68673 3.71857 3.73738 3.75436 3.89268 3.90116 3.92825 3.93630 3.94433 3.98094 4.95674 4.95938 4.97099 5.00664 5.01194 5.19602 5.22600 5.33344 5.33937 5.35311 5.39541 5.42204 5.60963 5.64210 5.65978 5.68942 5.69885 5.76583 49.87529 49.88419 49.90564 49.91520 49.93089 50.02225 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 -1.122119 0.419947 0.280528 0.426350 0.395283 0.306534 -0.744089 0.312710 -0.760969 0.303966 0.417985 0.431060 -0.809065 0.373599 -0.771301 0.309399 -0.769815 -1.00000 -2.38283065e+00 -1.81470015e+00 5.79520028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0566 -4.6125 1.4730 7.7541 -73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544 -16.0192 3.9550 12.0642 3.7955 0.6279 1.7544 -108.5359 -36.1735 9.1770 -4.9675 -3.2526 35.0428 4.7738 -0.8220 -17.6513 -3.9181 -1158.7732 -592.1523 -100.6803 -0.8537 -39.6501 31.8753 7.8389 7.0142 -0.1249 -377.4459 -224.0504 -125.4058 -0.8934 10.3645 4.5170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3998376 6.513E-9 8.052E-6 -5.264639,-1.1625126,6.4271515,-6.1495266,-5.2450983,-4.9837083 C01 [X(H11O6)] -2.955887 0.6024552 -0.4545787 0.000013422 -0.000002902 -0.000013417 0.000001045 -0.000001287 0.000014701 0.000001470 -0.000002506 -0.000000808 -0.000030575 0.000016413 0.000011305 -0.000006648 -0.000013025 -0.000001905 -0.000002506 -0.000003418 -0.000003054 -0.000009838 0.000005886 -0.000002165 -0.000002324 0.000005006 0.000002121 -0.000000012 -0.000006478 -0.000005335 0.000007309 -0.000001425 0.000002175 0.000000817 0.000006080 0.000000672 0.000013416 -0.000003882 0.000001695 0.000007498 0.000006848 -0.000002129 -0.000008813 0.000001749 0.000000414 0.000015867 -0.000006348 -0.000003728 0.000004351 0.000001448 0.000004969 -0.000004479 -0.000002158 -0.000005511 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:.754,.6735,-.4574;.8925,1.6504,.8897;.949,1.2148,-1.2312;-.8242,.8225,-.1254;.3786,-.9179,-.9914;2.8662,-1.4465,.1253;-2.6126,-1.6918,-.3754;-3.2392,-1.6598,-1.1084;.9504,2.21,1.7168;.0345,2.4326,1.9201;-2.3982,-.7484,-.18;2.164,-.0646,.0243;.1365,-1.8444,-1.2566;-.8044,-1.9168,-1.0157;-1.8084,.8807,.0947;-1.8429,1.1456,1.0219;3.0019,-.5153,.3345; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF65 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:.754,.6735,-.4574;.8925,1.6504,.8897;.949,1.2148,-1.2312;-.8242,.8225,-.1254;.3786,-.9179,-.9914;2.8662,-1.4465,.1253;-2.6126,-1.6918,-.3754;-3.2392,-1.6598,-1.1084;.9504,2.21,1.7168;.0345,2.4326,1.9201;-2.3982,-.7484,-.18;2.164,-.0646,.0243;.1366,-1.8444,-1.2566;-.8044,-1.9168,-1.0157;-1.8084,.8807,.0947;-1.8429,1.1456,1.0219;3.0019,-.5153,.3345; Optimization acidity/ CONF65 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/CONF65/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 7 7 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 10 15 17 14 16 1.6697 0.9643 1.6196 1.7201 1.6627 1.0003 1.0102 0.9937 0.964 0.9648 0.987 0.9642 1.7542 1.0008 0.974 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 10 14 11 16 16 12 107.587 82.0493 144.0833 87.4601 108.0462 108.323 108.0718 86.3348 143.8808 82.203 105.0594 104.3877 103.8039 103.8795 105.0746 113.164 104.4683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 1 1 1 1 7 1 2 4 5 11 12 2 4 5 11 12 9 15 13 15 17 9 15 13 15 17 16 8 6 5 13 16 8 6 5 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.2498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6333 180.2203 172.6089 179.8505 178.4052 178.0903 177.0618 179.9298 181.511 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 5 12 2 3 4 12 2 2 3 3 5 5 12 12 2 3 4 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 15 15 10 10 10 10 14 14 14 14 11 16 11 16 11 16 11 16 6 6 6 6 4 16 99.8337 -6.4432 -78.4532 -151.9281 64.9125 -113.2759 -5.6686 140.1993 -138.8335 -20.2604 115.1511 -126.2759 7.2408 125.8139 -63.6769 54.8962 142.1414 -110.2365 69.4679 -3.468 -116.0751 131.5274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00027 0.00050 0.00160 0.00201 0.00238 0.00280 0.00401 0.00618 0.00738 0.00919 0.01274 0.01388 0.01507 0.01658 0.01739 0.01973 0.02065 0.02262 0.02427 0.02461 0.02590 0.02669 0.02737 0.03215 0.03884 0.05658 0.06399 0.08371 0.12583 0.12837 0.13034 0.17905 0.36895 0.40938 0.41412 0.43741 0.45118 0.46138 0.52469 0.52715 0.52889 0.52909 0.52996 0.67769 Angle between quadratic step and forces= 79.03 degrees. 1 2 3 0.00416598 0.00000775 0.00000000 0.00000568 0.00000049 0.00000049 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 3.15533 1.82234 3.06063 3.25044 3.14210 1.89037 1.90902 1.87778 1.82173 1.82323 1.86525 1.82214 3.31500 1.89118 1.84053 1.82335 1.87775 1.43203 2.51473 1.52647 1.88576 1.89059 1.88621 1.50683 2.51119 1.43471 1.83363 1.82191 1.81172 1.81304 1.83390 1.97508 1.82332 3.11105 3.11774 3.14544 3.01259 3.13898 3.11376 3.10826 3.09031 3.14037 3.16796 1.74243 -0.11245 -1.36927 -2.65165 1.13294 -1.97704 -0.09894 2.44694 -2.42310 -0.35361 2.00977 -2.20393 0.12638 2.19587 -1.11137 0.95812 2.48084 -1.92399 1.21244 -0.06053 -2.02589 2.29559 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00136 -0.00055 0.00027 -0.00004 -0.00024 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00008 -0.00002 -0.00002 0.00001 0.00129 -0.00067 -0.00213 -0.00011 -0.00104 0.00083 -0.00109 0.00016 0.00213 0.00061 -0.00011 -0.00001 0.00007 0.00021 0.00001 0.00063 0.00002 -0.00011 -0.00012 0.00004 0.00050 0.00008 -0.00015 0.00026 0.00023 -0.00058 -0.00043 -0.00127 0.00012 -0.00045 -0.00236 0.00556 0.00628 0.00528 0.00726 -0.00295 -0.00211 -0.00419 -0.00335 -0.00505 -0.00422 -0.00502 -0.00418 -0.00303 -0.00176 -0.00070 -0.00064 0.00509 0.00460 0.00005 0.00000 0.00136 -0.00055 0.00027 -0.00004 -0.00024 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00008 -0.00002 -0.00002 0.00001 0.00129 -0.00067 -0.00213 -0.00011 -0.00104 0.00083 -0.00109 0.00016 0.00213 0.00062 -0.00011 -0.00001 0.00007 0.00021 0.00001 0.00063 0.00002 -0.00011 -0.00012 0.00004 0.00050 0.00008 -0.00015 0.00026 0.00023 -0.00058 -0.00043 -0.00127 0.00012 -0.00045 -0.00236 0.00556 0.00628 0.00528 0.00726 -0.00295 -0.00211 -0.00419 -0.00335 -0.00505 -0.00422 -0.00502 -0.00418 -0.00303 -0.00176 -0.00070 -0.00064 0.00509 0.00460 3.15538 1.82234 3.06199 3.24988 3.14236 1.89033 1.90878 1.87782 1.82173 1.82322 1.86522 1.82214 3.31507 1.89116 1.84052 1.82336 1.87904 1.43136 2.51260 1.52636 1.88472 1.89142 1.88512 1.50698 2.51333 1.43533 1.83352 1.82189 1.81179 1.81325 1.83391 1.97571 1.82333 3.11093 3.11762 3.14548 3.01310 3.13906 3.11361 3.10852 3.09054 3.13978 3.16754 1.74116 -0.11233 -1.36971 -2.65400 1.13849 -1.97076 -0.09366 2.45420 -2.42605 -0.35572 2.00557 -2.20728 0.12132 2.19165 -1.11639 0.95394 2.47780 -1.92575 1.21174 -0.06116 -2.02080 2.30019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.012762 0.004166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.903028e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.4973382247 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) -0.0133506118 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.669728 0.000000 0.964339 2.165868 0.000000 1.619616 2.159401 2.126212 0.000000 1.720057 3.224675 2.220690 2.285952 0.000000 3.048771 3.751012 3.549451 4.339385 2.777520 0.000000 4.115235 5.005642 4.676057 3.095561 3.150458 5.507086 0.000000 4.670530 5.658692 5.081292 3.600041 3.694933 6.232450 0.964811 0.000000 2.669536 1.000338 3.111449 2.910023 4.176715 4.424123 5.682981 6.364734 0.000000 3.043722 1.552347 3.499946 2.741123 4.452029 5.127057 5.411720 6.052778 0.964237 0.000000 3.469144 4.210338 4.020289 2.224413 2.897874 5.319258 0.987046 1.549187 4.854141 4.521768 0.000000 1.662725 2.303602 2.165503 3.120664 2.224243 1.553369 5.061917 5.746467 3.084017 3.790060 4.617644 0.000000 2.712922 4.170349 3.165412 3.052077 0.993680 3.085321 2.890932 3.384037 5.093334 5.328655 2.964036 2.986469 0.000000 3.074086 4.385763 3.595561 2.880440 1.548501 3.872502 1.931370 2.450108 5.251334 5.314106 2.145712 3.650123 0.973969 0.000000 2.629404 2.918785 3.077798 1.010209 3.032779 5.221960 2.736013 3.154229 3.465400 3.022615 1.754221 4.083920 3.610491 3.172955 0.000000 3.025721 2.784744 3.588283 1.567965 3.639539 5.449594 3.255111 3.789211 3.068918 2.446941 2.310821 4.302867 4.248538 3.822141 0.964876 0.000000 2.663317 3.073711 3.107972 4.079270 2.966819 0.964019 5.780212 6.507190 3.680547 4.473175 5.429577 1.000770 3.536787 4.274969 5.014536 5.167491 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:.8035,.0272,.7644;1.7297,-1.1735,.0654;.9913,.0266,1.7103;-.3837,-1.0392,.488;-.3675,1.2463,.4464;1.8341,2.4985,-.6934;-3.0867,.0287,-.5778;-3.8125,-.0311,.055;2.2575,-1.8945,-.3843;1.6314,-2.6204,-.4881;-2.4334,-.6503,-.2837;1.8158,1.1284,.0383;-1.0565,1.9257,.2204;-1.8233,1.3947,-.0601;-1.1357,-1.6833,.2872;-.7884,-2.2693,-.3962;2.4188,1.7824,-.4202; 1.9049806 1.1462711 0.7733057 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= 5.98D-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 -458.399837642049 -458.399837642 1 4.568355803926e+02 -1.644054878429e+03 4.543289080692e+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= 2.99D+01 1.89D+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= 1.20D+00 1.58D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.63D-02 1.75D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.83D-05 8.61D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.01D-07 4.91D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.47D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.33D-13 5.14D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 6.26D-17 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.734 -0.214 72.990 0.377 0.520 65.477 66.569 -0.341 66.506 0.206 0.632 59.904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1182.500S Tue Jul 18 13:26:07 2023 -19.11591 -19.10933 -19.10171 -19.10069 -19.09369 -19.05969 -1.00816 -0.99312 -0.98816 -0.98573 -0.97916 -0.91302 -0.52622 -0.51655 -0.51331 -0.50695 -0.49807 -0.42634 -0.40292 -0.39355 -0.38441 -0.37494 -0.36450 -0.31518 -0.31306 -0.30709 -0.30428 -0.30031 -0.27082 -0.26829 0.01466 0.05248 0.05417 0.08594 0.09932 0.10346 0.11595 0.13220 0.13520 0.14567 0.14870 0.16178 0.17193 0.18214 0.18404 0.18652 0.19714 0.20560 0.20970 0.23040 0.23714 0.24773 0.25319 0.26292 0.26822 0.27408 0.28568 0.30666 0.31189 0.31542 0.32057 0.32918 0.36587 0.38526 0.46710 0.50561 0.52134 0.53492 0.55373 0.56312 0.58981 0.59799 0.60373 0.62151 0.63485 0.64745 0.93113 0.94614 0.96132 0.97618 0.97841 0.98205 1.00728 1.01065 1.01555 1.02692 1.04397 1.05651 1.07091 1.08131 1.10249 1.11479 1.21390 1.22137 1.23293 1.25615 1.26712 1.29888 1.30790 1.31999 1.32372 1.33558 1.35877 1.39561 1.40901 1.44555 1.45272 1.47590 1.49252 1.49789 1.51254 1.54875 1.58006 1.59351 1.59475 1.62275 1.64125 1.69218 1.73431 1.75395 1.77256 1.78686 1.86794 2.03112 2.05563 2.07046 2.08066 2.09654 2.26304 2.32970 2.43564 2.46891 2.49811 2.53122 2.54637 2.55830 2.60234 2.62917 2.69002 2.73111 2.75127 2.79026 2.80849 2.85679 2.91423 3.07631 3.08757 3.08870 3.10210 3.12560 3.12719 3.14295 3.14689 3.16525 3.17776 3.19963 3.21107 3.22955 3.30685 3.33203 3.33717 3.34243 3.36333 3.67265 3.68673 3.71857 3.73738 3.75436 3.89268 3.90116 3.92825 3.93630 3.94433 3.98094 4.95674 4.95938 4.97099 5.00664 5.01194 5.19602 5.22600 5.33343 5.33937 5.35311 5.39541 5.42204 5.60963 5.64210 5.65978 5.68942 5.69885 5.76583 49.87529 49.88419 49.90564 49.91520 49.93089 50.02225 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 -1.122119 0.419947 0.280528 0.426350 0.395283 0.306534 -0.744089 0.312710 -0.760969 0.303966 0.417985 0.431060 -0.809065 0.373600 -0.771301 0.309399 -0.769815 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.841591 -0.013395 -0.037056 -0.040183 -0.035553 -0.032222 -1.00000 -2.38283060e+00 -1.81470030e+00 5.79520089e-01 7.27338921e+01 -2.14306018e-01 7.29901087e+01 3.76874513e-01 5.20376445e-01 6.54765187e+01 -16.5777 -8.8444 -0.0004 0.0002 0.0005 10.0839 19.7342 32.9605 49.8296 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 16.9477 30.9879 49.7321 56.8519 79.8743 87.3659 94.3846 159.1602 164.8792 179.1694 206.4950 224.3632 255.2678 274.2193 277.7994 304.9075 388.2173 406.9019 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0.111056e+01 0.045543 0.104867 21 0.109456e+01 0.039242 0.090357 22 0.107593e+01 0.031785 0.073188 23 0.106680e+01 0.028084 0.064665 24 0.105323e+01 0.022521 0.051857 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.667888e+06 5.824703 13.411875 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0566 -4.6125 1.4730 7.7541 -73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544 -16.0192 3.9550 12.0642 3.7955 0.6279 1.7544 -108.5359 -36.1735 9.1770 -4.9675 -3.2526 35.0428 4.7738 -0.8220 -17.6513 -3.9181 -1158.7732 -592.1523 -100.6803 -0.8537 -39.6501 31.8753 7.8389 7.0142 -0.1249 -377.4459 -224.0504 -125.4058 -0.8934 10.3645 4.5170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3998376 7.873E-10 8.051E-6 0.1303703 0.1458203 -458.2540173 -458.2530732 -458.3133493 -5.2646386,-1.1625128,6.4271514,-6.1495266,-5.2450983,-4.9837086 C01 [X(H11O6)] -2.955887 0.6024553 -0.4545786 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0.1981389 0.4304945 1.0411376 -0.4090682 0.1988705 -0.4740296 0.6068119 -0.1551873 0.2371604 -0.1550288 0.4770875 -1.0368293 -0.1757663 -0.0582379 -0.2033608 -1.2530809 -0.0737753 -0.0600566 -0.0485413 -0.9639815 0.7402153 -0.0133766 -0.0859033 0.0499775 0.3663835 -0.044194 -0.0499155 -0.0240233 0.4377222 -1.4265028 -0.0155323 0.2072128 -0.0327652 -1.1237137 -0.0219558 0.2068052 -0.0167205 -0.7246179 0.3610508 -0.0301647 -0.069478 -0.0131151 0.4085279 -0.0410053 -0.0034605 -0.0438932 0.2818961 -1.1960031 0.3223275 -0.0335423 0.3183674 -0.8664311 0.1412989 -0.0697191 0.1622777 -0.9466752 72.6469789|0.1362426|71.0997814|-0.2980283|3.3823202|67.4537591 0.000013418 -0.000002905 -0.000013417 0.000001045 -0.000001288 0.000014696 0.000001469 -0.000002507 -0.000000808 -0.000030570 0.000016412 0.000011303 -0.000006642 -0.000013008 -0.000001900 -0.000002505 -0.000003415 -0.000003054 -0.000009831 0.000005884 -0.000002157 -0.000002329 0.000005006 0.000002112 -0.000000012 -0.000006478 -0.000005333 0.000007308 -0.000001425 0.000002176 0.000000819 0.000006084 0.000000674 0.000013419 -0.000003884 0.000001695 0.000007505 0.000006839 -0.000002135 -0.000008828 0.000001747 0.000000417 0.000015864 -0.000006351 -0.000003735 0.000004351 0.000001448 0.000004977 -0.000004482 -0.000002159 -0.000005512 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:.754,.6735,-.4574;.8925,1.6504,.8897;.949,1.2148,-1.2312;-.8242,.8225,-.1254;.3786,-.9179,-.9914;2.8662,-1.4465,.1253;-2.6126,-1.6918,-.3754;-3.2392,-1.6598,-1.1084;.9504,2.21,1.7168;.0345,2.4326,1.9201;-2.3982,-.7484,-.18;2.164,-.0646,.0243;.1365,-1.8444,-1.2566;-.8044,-1.9168,-1.0157;-1.8084,.8807,.0947;-1.8429,1.1456,1.0219;3.0019,-.5153,.3345; 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:.754,.6735,-.4574;.8925,1.6504,.8897;.949,1.2148,-1.2312;-.8242,.8225,-.1254;.3786,-.9179,-.9914;2.8662,-1.4465,.1253;-2.6126,-1.6918,-.3754;-3.2392,-1.6598,-1.1084;.9504,2.21,1.7168;.0345,2.4326,1.9201;-2.3982,-.7484,-.18;2.164,-.0646,.0243;.1366,-1.8444,-1.2566;-.8044,-1.9168,-1.0157;-1.8084,.8807,.0947;-1.8429,1.1456,1.0219;3.0019,-.5153,.3345; 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/ CONF65 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 30 274.4973382247 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) -0.0133506118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.669728 0.000000 0.964339 2.165868 0.000000 1.619616 2.159401 2.126212 0.000000 1.720057 3.224675 2.220690 2.285952 0.000000 3.048771 3.751012 3.549451 4.339385 2.777520 0.000000 4.115235 5.005642 4.676057 3.095561 3.150458 5.507086 0.000000 4.670530 5.658692 5.081292 3.600041 3.694933 6.232450 0.964811 0.000000 2.669536 1.000338 3.111449 2.910023 4.176715 4.424123 5.682981 6.364734 0.000000 3.043722 1.552347 3.499946 2.741123 4.452029 5.127057 5.411720 6.052778 0.964237 0.000000 3.469144 4.210338 4.020289 2.224413 2.897874 5.319258 0.987046 1.549187 4.854141 4.521768 0.000000 1.662725 2.303602 2.165503 3.120664 2.224243 1.553369 5.061917 5.746467 3.084017 3.790060 4.617644 0.000000 2.712922 4.170349 3.165412 3.052077 0.993680 3.085321 2.890932 3.384037 5.093334 5.328655 2.964036 2.986469 0.000000 3.074086 4.385763 3.595561 2.880440 1.548501 3.872502 1.931370 2.450108 5.251334 5.314106 2.145712 3.650123 0.973969 0.000000 2.629404 2.918785 3.077798 1.010209 3.032779 5.221960 2.736013 3.154229 3.465400 3.022615 1.754221 4.083920 3.610491 3.172955 0.000000 3.025721 2.784744 3.588283 1.567965 3.639539 5.449594 3.255111 3.789211 3.068918 2.446941 2.310821 4.302867 4.248538 3.822141 0.964876 0.000000 2.663317 3.073711 3.107972 4.079270 2.966819 0.964019 5.780212 6.507190 3.680547 4.473175 5.429577 1.000770 3.536787 4.274969 5.014536 5.167491 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:.8035,.0272,.7644;1.7297,-1.1735,.0654;.9913,.0266,1.7103;-.3837,-1.0392,.488;-.3675,1.2463,.4464;1.8341,2.4985,-.6934;-3.0867,.0287,-.5778;-3.8125,-.0311,.055;2.2575,-1.8945,-.3843;1.6314,-2.6204,-.4881;-2.4334,-.6503,-.2837;1.8158,1.1284,.0383;-1.0565,1.9257,.2204;-1.8233,1.3947,-.0601;-1.1357,-1.6833,.2872;-.7884,-2.2693,-.3962;2.4188,1.7824,-.4202; 1.9049806 1.1462711 0.7733057 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= 5.98D-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 -458.399837642051 -458.399837642 1 4.568355773282e+02 -1.644054877444e+03 4.543289101482e+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. PT39.500S Tue Jul 18 13:26:13 2023 -19.11591 -19.10933 -19.10171 -19.10069 -19.09369 -19.05969 -1.00816 -0.99312 -0.98816 -0.98573 -0.97916 -0.91302 -0.52622 -0.51655 -0.51331 -0.50695 -0.49807 -0.42634 -0.40292 -0.39355 -0.38441 -0.37494 -0.36450 -0.31518 -0.31306 -0.30709 -0.30428 -0.30031 -0.27082 -0.26829 0.01466 0.05248 0.05417 0.08594 0.09932 0.10346 0.11595 0.13220 0.13520 0.14567 0.14870 0.16178 0.17193 0.18214 0.18404 0.18652 0.19714 0.20560 0.20970 0.23040 0.23714 0.24773 0.25319 0.26292 0.26822 0.27408 0.28568 0.30666 0.31189 0.31542 0.32057 0.32918 0.36587 0.38526 0.46710 0.50561 0.52134 0.53492 0.55373 0.56312 0.58981 0.59799 0.60373 0.62151 0.63485 0.64745 0.93113 0.94614 0.96132 0.97618 0.97841 0.98205 1.00728 1.01065 1.01555 1.02692 1.04397 1.05651 1.07091 1.08131 1.10249 1.11479 1.21390 1.22137 1.23293 1.25615 1.26712 1.29888 1.30790 1.31999 1.32372 1.33558 1.35877 1.39561 1.40901 1.44555 1.45272 1.47590 1.49252 1.49789 1.51254 1.54875 1.58006 1.59351 1.59475 1.62275 1.64125 1.69218 1.73431 1.75395 1.77256 1.78686 1.86794 2.03112 2.05563 2.07046 2.08066 2.09654 2.26304 2.32970 2.43564 2.46891 2.49811 2.53122 2.54637 2.55830 2.60234 2.62917 2.69002 2.73111 2.75127 2.79026 2.80849 2.85679 2.91423 3.07631 3.08757 3.08870 3.10210 3.12560 3.12719 3.14295 3.14689 3.16525 3.17776 3.19963 3.21107 3.22955 3.30685 3.33203 3.33717 3.34243 3.36333 3.67265 3.68673 3.71857 3.73738 3.75436 3.89268 3.90116 3.92825 3.93630 3.94433 3.98094 4.95674 4.95938 4.97099 5.00664 5.01194 5.19602 5.22600 5.33344 5.33937 5.35311 5.39541 5.42204 5.60963 5.64210 5.65978 5.68942 5.69885 5.76583 49.87529 49.88419 49.90564 49.91520 49.93089 50.02225 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 -1.122119 0.419947 0.280528 0.426350 0.395282 0.306534 -0.744089 0.312710 -0.760969 0.303966 0.417985 0.431060 -0.809065 0.373599 -0.771301 0.309399 -0.769815 -1.00000 -6.0566 -4.6125 1.4730 7.7541 -73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544 -16.0192 3.9550 12.0642 3.7955 0.6279 1.7544 -108.5359 -36.1735 9.1770 -4.9675 -3.2526 35.0428 4.7738 -0.8220 -17.6513 -3.9181 -1158.7732 -592.1523 -100.6803 -0.8537 -39.6501 31.8753 7.8389 7.0142 -0.1249 -377.4459 -224.0504 -125.4058 -0.8934 10.3645 4.5170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF65 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3998376 RMSD=8.064e-10 Dipole=-2.955887,0.6024551,-0.4545787 Quadrupole=-5.2646392,-1.1625122,6.4271514,-6.1495268,-5.2450985,-4.9837084 PG=C01 [X(H11O6)] 0 0.7540187556 0.6734716727 -0.4573521142 0 0.8925395835 1.6503784746 0.8896654224 0 0.9489632884 1.2148484523 -1.2312105587 0 -0.8242011423 0.8225025315 -0.1254389365 0 0.3785947471 -0.9179018068 -0.9913789767 0 2.8662119651 -1.4464701018 0.1253092602 0 -2.6125709623 -1.6918030955 -0.3754316318 0 -3.2391931994 -1.6598302883 -1.1083587612 0 0.9504095843 2.2099892963 1.7168072811 0 0.0344957919 2.4325704649 1.9200626686 0 -2.3981917058 -0.748354499 -0.1799684406 0 2.1639774756 -0.0645837116 0.0242562513 0 0.1365499182 -1.8444280012 -1.2566386134 0 -0.8043645694 -1.9168367133 -1.015698034 0 -1.808400094 0.88074553 0.0947478859 0 -1.8428715506 1.1455720814 1.0219282706 0 3.001925596 -0.5152658746 0.334529081 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:.754,.6735,-.4574;.8925,1.6504,.8897;.949,1.2148,-1.2312;-.8242,.8225,-.1254;.3786,-.9179,-.9914;2.8662,-1.4465,.1253;-2.6126,-1.6918,-.3754;-3.2392,-1.6598,-1.1084;.9504,2.21,1.7168;.0345,2.4326,1.9201;-2.3982,-.7484,-.18;2.164,-.0646,.0243;.1366,-1.8444,-1.2566;-.8044,-1.9168,-1.0157;-1.8084,.8807,.0947;-1.8429,1.1456,1.0219;3.0019,-.5153,.3345; 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/ CONF65 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 30 274.4973382247 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) -0.0133506118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.669728 0.000000 0.964339 2.165868 0.000000 1.619616 2.159401 2.126212 0.000000 1.720057 3.224675 2.220690 2.285952 0.000000 3.048771 3.751012 3.549451 4.339385 2.777520 0.000000 4.115235 5.005642 4.676057 3.095561 3.150458 5.507086 0.000000 4.670530 5.658692 5.081292 3.600041 3.694933 6.232450 0.964811 0.000000 2.669536 1.000338 3.111449 2.910023 4.176715 4.424123 5.682981 6.364734 0.000000 3.043722 1.552347 3.499946 2.741123 4.452029 5.127057 5.411720 6.052778 0.964237 0.000000 3.469144 4.210338 4.020289 2.224413 2.897874 5.319258 0.987046 1.549187 4.854141 4.521768 0.000000 1.662725 2.303602 2.165503 3.120664 2.224243 1.553369 5.061917 5.746467 3.084017 3.790060 4.617644 0.000000 2.712922 4.170349 3.165412 3.052077 0.993680 3.085321 2.890932 3.384037 5.093334 5.328655 2.964036 2.986469 0.000000 3.074086 4.385763 3.595561 2.880440 1.548501 3.872502 1.931370 2.450108 5.251334 5.314106 2.145712 3.650123 0.973969 0.000000 2.629404 2.918785 3.077798 1.010209 3.032779 5.221960 2.736013 3.154229 3.465400 3.022615 1.754221 4.083920 3.610491 3.172955 0.000000 3.025721 2.784744 3.588283 1.567965 3.639539 5.449594 3.255111 3.789211 3.068918 2.446941 2.310821 4.302867 4.248538 3.822141 0.964876 0.000000 2.663317 3.073711 3.107972 4.079270 2.966819 0.964019 5.780212 6.507190 3.680547 4.473175 5.429577 1.000770 3.536787 4.274969 5.014536 5.167491 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:.8035,.0272,.7644;1.7297,-1.1735,.0654;.9913,.0266,1.7103;-.3837,-1.0392,.488;-.3675,1.2463,.4464;1.8341,2.4985,-.6934;-3.0867,.0287,-.5778;-3.8125,-.0311,.055;2.2575,-1.8945,-.3843;1.6314,-2.6204,-.4881;-2.4334,-.6503,-.2837;1.8158,1.1284,.0383;-1.0565,1.9257,.2204;-1.8233,1.3947,-.0601;-1.1357,-1.6833,.2872;-.7884,-2.2693,-.3962;2.4188,1.7824,-.4202; 1.9049806 1.1462711 0.7733057 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= 5.98D-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 -458.399837642051 -458.399837642 1 4.568355773282e+02 -1.644054877444e+03 4.543289101482e+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. PT270.300S Tue Jul 18 13:26:51 2023 -19.11591 -19.10933 -19.10171 -19.10069 -19.09369 -19.05969 -1.00816 -0.99312 -0.98816 -0.98573 -0.97916 -0.91302 -0.52622 -0.51655 -0.51331 -0.50695 -0.49807 -0.42634 -0.40292 -0.39355 -0.38441 -0.37494 -0.36450 -0.31518 -0.31306 -0.30709 -0.30428 -0.30031 -0.27082 -0.26829 0.01466 0.05248 0.05417 0.08594 0.09932 0.10346 0.11595 0.13220 0.13520 0.14567 0.14870 0.16178 0.17193 0.18214 0.18404 0.18652 0.19714 0.20560 0.20970 0.23040 0.23714 0.24773 0.25319 0.26292 0.26822 0.27408 0.28568 0.30666 0.31189 0.31542 0.32057 0.32918 0.36587 0.38526 0.46710 0.50561 0.52134 0.53492 0.55373 0.56312 0.58981 0.59799 0.60373 0.62151 0.63485 0.64745 0.93113 0.94614 0.96132 0.97618 0.97841 0.98205 1.00728 1.01065 1.01555 1.02692 1.04397 1.05651 1.07091 1.08131 1.10249 1.11479 1.21390 1.22137 1.23293 1.25615 1.26712 1.29888 1.30790 1.31999 1.32372 1.33558 1.35877 1.39561 1.40901 1.44555 1.45272 1.47590 1.49252 1.49789 1.51254 1.54875 1.58006 1.59351 1.59475 1.62275 1.64125 1.69218 1.73431 1.75395 1.77256 1.78686 1.86794 2.03112 2.05563 2.07046 2.08066 2.09654 2.26304 2.32970 2.43564 2.46891 2.49811 2.53122 2.54637 2.55830 2.60234 2.62917 2.69002 2.73111 2.75127 2.79026 2.80849 2.85679 2.91423 3.07631 3.08757 3.08870 3.10210 3.12560 3.12719 3.14295 3.14689 3.16525 3.17776 3.19963 3.21107 3.22955 3.30685 3.33203 3.33717 3.34243 3.36333 3.67265 3.68673 3.71857 3.73738 3.75436 3.89268 3.90116 3.92825 3.93630 3.94433 3.98094 4.95674 4.95938 4.97099 5.00664 5.01194 5.19602 5.22600 5.33344 5.33937 5.35311 5.39541 5.42204 5.60963 5.64210 5.65978 5.68942 5.69885 5.76583 49.87529 49.88419 49.90564 49.91520 49.93089 50.02225 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 -1.122119 0.419947 0.280528 0.426350 0.395282 0.306534 -0.744089 0.312710 -0.760969 0.303966 0.417985 0.431060 -0.809065 0.373599 -0.771301 0.309399 -0.769815 -1.00000 -6.0566 -4.6125 1.4730 7.7541 -73.0739 -53.0998 -44.9905 3.7955 0.6279 1.7544 -16.0192 3.9550 12.0642 3.7955 0.6279 1.7544 -108.5359 -36.1735 9.1770 -4.9675 -3.2526 35.0428 4.7738 -0.8220 -17.6513 -3.9181 -1158.7732 -592.1523 -100.6803 -0.8537 -39.6501 31.8753 7.8389 7.0142 -0.1249 -377.4459 -224.0504 -125.4058 -0.8934 10.3645 4.5170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/CONF65 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3998376 RMSD=8.064e-10 Dipole=-2.955887,0.6024551,-0.4545787 Quadrupole=-5.2646392,-1.1625122,6.4271514,-6.1495268,-5.2450985,-4.9837084 PG=C01 [X(H11O6)] 0 0.7540187556 0.6734716727 -0.4573521142 0 0.8925395835 1.6503784746 0.8896654224 0 0.9489632884 1.2148484523 -1.2312105587 0 -0.8242011423 0.8225025315 -0.1254389365 0 0.3785947471 -0.9179018068 -0.9913789767 0 2.8662119651 -1.4464701018 0.1253092602 0 -2.6125709623 -1.6918030955 -0.3754316318 0 -3.2391931994 -1.6598302883 -1.1083587612 0 0.9504095843 2.2099892963 1.7168072811 0 0.0344957919 2.4325704649 1.9200626686 0 -2.3981917058 -0.748354499 -0.1799684406 0 2.1639774756 -0.0645837116 0.0242562513 0 0.1365499182 -1.8444280012 -1.2566386134 0 -0.8043645694 -1.9168367133 -1.015698034 0 -1.808400094 0.88074553 0.0947478859 0 -1.8428715506 1.1455720814 1.0219282706 0 3.001925596 -0.5152658746 0.334529081 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:.754,.6735,-.4574;.8925,1.6504,.8897;.949,1.2148,-1.2312;-.8242,.8225,-.1254;.3786,-.9179,-.9914;2.8662,-1.4465,.1253;-2.6126,-1.6918,-.3754;-3.2392,-1.6598,-1.1084;.9504,2.21,1.7168;.0345,2.4326,1.9201;-2.3982,-.7484,-.18;2.164,-.0646,.0243;.1366,-1.8444,-1.2566;-.8044,-1.9168,-1.0157;-1.8084,.8807,.0947;-1.8429,1.1456,1.0219;3.0019,-.5153,.3345; 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/ CONF65 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 30 274.4973382247 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) -0.0133506118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.669728 0.000000 0.964339 2.165868 0.000000 1.619616 2.159401 2.126212 0.000000 1.720057 3.224675 2.220690 2.285952 0.000000 3.048771 3.751012 3.549451 4.339385 2.777520 0.000000 4.115235 5.005642 4.676057 3.095561 3.150458 5.507086 0.000000 4.670530 5.658692 5.081292 3.600041 3.694933 6.232450 0.964811 0.000000 2.669536 1.000338 3.111449 2.910023 4.176715 4.424123 5.682981 6.364734 0.000000 3.043722 1.552347 3.499946 2.741123 4.452029 5.127057 5.411720 6.052778 0.964237 0.000000 3.469144 4.210338 4.020289 2.224413 2.897874 5.319258 0.987046 1.549187 4.854141 4.521768 0.000000 1.662725 2.303602 2.165503 3.120664 2.224243 1.553369 5.061917 5.746467 3.084017 3.790060 4.617644 0.000000 2.712922 4.170349 3.165412 3.052077 0.993680 3.085321 2.890932 3.384037 5.093334 5.328655 2.964036 2.986469 0.000000 3.074086 4.385763 3.595561 2.880440 1.548501 3.872502 1.931370 2.450108 5.251334 5.314106 2.145712 3.650123 0.973969 0.000000 2.629404 2.918785 3.077798 1.010209 3.032779 5.221960 2.736013 3.154229 3.465400 3.022615 1.754221 4.083920 3.610491 3.172955 0.000000 3.025721 2.784744 3.588283 1.567965 3.639539 5.449594 3.255111 3.789211 3.068918 2.446941 2.310821 4.302867 4.248538 3.822141 0.964876 0.000000 2.663317 3.073711 3.107972 4.079270 2.966819 0.964019 5.780212 6.507190 3.680547 4.473175 5.429577 1.000770 3.536787 4.274969 5.014536 5.167491 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:.8035,.0272,.7644;1.7297,-1.1735,.0654;.9913,.0266,1.7103;-.3837,-1.0392,.488;-.3675,1.2463,.4464;1.8341,2.4985,-.6934;-3.0867,.0287,-.5778;-3.8125,-.0311,.055;2.2575,-1.8945,-.3843;1.6314,-2.6204,-.4881;-2.4334,-.6503,-.2837;1.8158,1.1284,.0383;-1.0565,1.9257,.2204;-1.8233,1.3947,-.0601;-1.1357,-1.6833,.2872;-.7884,-2.2693,-.3962;2.4188,1.7824,-.4202; 1.9049806 1.1462711 0.7733057 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= 3.78D-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 -458.403834646099 -458.415688484424 -0.011853838326 -458.415749401302 -0.000060916877 -458.415763986830 -0.000014585528 -458.415772649565 -0.000008662735 -458.415772665774 -0.000000016209 -458.415772738271 -0.000000072496 -458.415772738316 -0.000000000046 -458.415772738457 -0.000000000140 -458.415772738 9 4.567853720836e+02 -1.644202612521e+03 4.545109153741e+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. PT415S Tue Jul 18 13:27:44 2023 -19.11568 -19.10906 -19.10171 -19.10074 -19.09371 -19.05962 -1.00696 -0.99198 -0.98704 -0.98459 -0.97803 -0.91217 -0.52492 -0.51534 -0.51210 -0.50576 -0.49689 -0.42615 -0.40290 -0.39393 -0.38484 -0.37512 -0.36457 -0.31543 -0.31324 -0.30760 -0.30483 -0.30076 -0.27056 -0.26798 0.01338 0.05088 0.05266 0.08412 0.09823 0.10154 0.11504 0.13132 0.13447 0.14432 0.14796 0.16090 0.17100 0.18066 0.18205 0.18530 0.19479 0.20332 0.20696 0.22813 0.23521 0.24390 0.25157 0.25883 0.26337 0.26802 0.28130 0.29520 0.30010 0.31190 0.31746 0.32493 0.35376 0.36623 0.44365 0.46645 0.50234 0.50434 0.51634 0.51805 0.53453 0.53818 0.54961 0.57289 0.58726 0.60487 0.62648 0.65929 0.67663 0.67758 0.68734 0.70692 0.71565 0.73768 0.74660 0.76137 0.76679 0.77969 0.78924 0.79369 0.80221 0.83249 0.84333 0.85030 0.86785 0.87373 0.90450 0.91465 0.91615 0.93435 0.94019 0.94489 0.96165 0.97753 0.99358 1.00388 1.01558 1.01996 1.02424 1.04060 1.04901 1.05265 1.07547 1.08836 1.09006 1.10866 1.12107 1.12663 1.13016 1.14251 1.16183 1.16492 1.18215 1.19656 1.23730 1.24136 1.24376 1.26963 1.28851 1.30013 1.32496 1.33661 1.35981 1.38221 1.40905 1.43439 1.45590 1.47885 1.51854 1.52987 1.56509 1.57157 1.58142 1.59126 1.60508 1.61240 1.61553 1.63821 1.65734 1.69223 1.69810 1.79850 1.85052 1.87043 1.95198 1.97058 2.03147 2.13577 2.19848 2.23485 2.33554 2.38570 2.60167 2.68777 2.70520 2.72700 2.74353 2.75110 2.76766 2.77823 2.79596 2.80468 2.87039 3.01936 3.06596 3.12086 3.12712 3.13506 3.16785 3.17614 3.21052 3.23142 3.24383 3.24919 3.26225 3.28033 3.32406 3.32936 3.37070 3.38640 3.39684 3.42296 3.43542 3.45312 3.47552 3.48354 3.49042 3.51076 3.54228 3.54798 3.58763 3.61878 3.62690 3.77396 3.78531 3.82959 3.85659 3.93337 3.97352 3.99295 4.00307 4.02187 4.06451 4.10503 4.12767 4.14798 4.19894 4.20949 4.22854 4.23298 4.25814 4.29588 4.30247 4.32441 4.38108 4.44619 4.63440 4.64832 4.66556 4.71129 4.76163 4.79440 4.84787 4.87347 4.88890 4.96519 5.01118 5.01370 5.01706 5.01858 5.02248 5.03906 5.03924 5.06980 5.07800 5.11118 5.13199 5.15290 5.18819 5.19534 5.21892 5.24003 5.26769 5.27459 5.29770 5.30318 5.32707 5.34118 5.34873 5.37068 5.40350 5.40532 5.43443 5.45036 5.45583 5.46176 5.48259 5.48994 5.54029 5.58283 5.58866 5.59213 5.59635 5.60034 5.60291 5.62199 5.63468 5.67222 5.71469 5.73747 5.75689 5.80256 5.81580 5.90752 6.05555 6.07942 6.85576 6.92244 6.96003 6.96972 6.99216 7.00660 7.00945 7.01933 7.05024 7.08507 7.15103 14.33445 14.33565 14.34660 14.34850 14.35670 14.36294 14.37010 14.38348 14.39409 14.40372 14.40835 14.41576 14.42702 14.45638 14.47126 14.47681 14.55164 14.57126 14.63714 14.64077 14.64343 14.66215 14.67098 14.68433 15.03202 15.04794 15.07096 15.07237 15.07824 15.09262 50.00733 50.01851 50.02540 50.03890 50.05706 50.19996 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 -1.210264 0.526768 0.239776 0.570460 0.495402 0.299070 -0.795016 0.287045 -0.833581 0.298455 0.509054 0.529887 -0.900712 0.401154 -0.874122 0.294988 -0.838362 -1.00000 -5.8133 -4.4094 1.3657 7.4230 -71.3623 -52.5563 -44.7120 3.5720 0.6086 1.6786 -15.1521 3.6539 11.4982 3.5720 0.6086 1.6786 -103.0068 -34.2496 8.9306 -5.2820 -2.7167 33.0802 4.3944 -0.8248 -17.3625 -3.4472 -1135.2531 -586.4035 -99.6554 -2.7460 -39.4211 30.1805 8.0032 7.5255 -0.1905 -371.9287 -220.6213 -124.7589 -1.4629 9.1437 4.3304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF65water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4157727 RMSD=4.632e-09 Dipole=-2.8341898,0.5637718,-0.4225665 Quadrupole=-5.0077722,-1.1181828,6.125955,-5.7765857,-4.9621067,-4.7516396 PG=C01 [X(H11O6)] 0 0.7540187556 0.6734716727 -0.4573521142 0 0.8925395835 1.6503784746 0.8896654224 0 0.9489632884 1.2148484523 -1.2312105587 0 -0.8242011423 0.8225025315 -0.1254389365 0 0.3785947471 -0.9179018068 -0.9913789767 0 2.8662119651 -1.4464701018 0.1253092602 0 -2.6125709623 -1.6918030955 -0.3754316318 0 -3.2391931994 -1.6598302883 -1.1083587612 0 0.9504095843 2.2099892963 1.7168072811 0 0.0344957919 2.4325704649 1.9200626686 0 -2.3981917058 -0.748354499 -0.1799684406 0 2.1639774756 -0.0645837116 0.0242562513 0 0.1365499182 -1.8444280012 -1.2566386134 0 -0.8043645694 -1.9168367133 -1.015698034 0 -1.808400094 0.88074553 0.0947478859 0 -1.8428715506 1.1455720814 1.0219282706 0 3.001925596 -0.5152658746 0.334529081