Gaussian 16 GINC-CIBELES2-004 LAMSABHI Optimization basicity/ CONF34 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4278,-1.0734,.095;-3.9335,-1.2578,.8941;-3.2179,-.1181,.1514;2.0713,.9847,.7543;2.0075,-1.167,-1.7441;-1.875,-1.663,.425;-2.5032,1.5004,.3637;-3.0465,2.2902,.2797;1.2053,1.568,.8551;.5401,1.0813,1.4755;-1.7973,1.5935,-.3001;.7354,1.6018,-.0437;2.982,-1.0694,-1.7011;3.3157,-1.9663,-1.594;3.2595,.1785,.6154;4.0148,.7713,.5353;-.9208,-1.849,.6174;-.8825,-2.7615,.9224;-.5728,.3858,2.2264;-1.3416,.8608,1.8668;-.6304,-.4905,1.7894;.2462,-1.1419,-1.693;-.2162,-1.5742,-2.419;-.1526,-1.5,-.8629;-.1924,1.4694,-1.3026;.0707,2.0064,-2.058;-.0679,.5247,-1.5683;3.1993,-.2953,-.2593; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228884/Gau-28492.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228884/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF34 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 22 17 8 11 10 12 19 25 25 14 28 16 28 18 21 24 20 21 23 24 27 26 27 0.9635 0.9797 1.6935 1.782 1.0489 1.4425 0.9803 1.7622 0.991 0.9624 0.9735 1.0317 1.0148 1.5119 1.8963 1.5695 0.9629 1.6508 0.9635 0.9966 0.9629 1.8175 1.7039 0.9726 0.9809 0.9632 0.9881 1.7005 0.9634 0.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 3 3 8 4 4 10 5 5 14 4 4 16 6 6 6 18 18 21 10 10 20 17 5 5 5 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 10 12 12 14 28 28 16 28 28 18 21 24 21 24 24 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 104.5579 104.6553 97.5748 120.5679 107.2413 105.7485 109.137 108.4021 104.4625 104.8693 102.4651 107.0995 108.0526 107.4876 105.48 106.1207 97.9819 103.1224 119.848 116.8249 109.5794 99.9996 103.4705 103.0185 164.6532 116.841 114.9949 101.5786 106.0703 113.9817 102.6583 94.0569 127.5337 108.1176 114.8636 102.7997 106.6954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 1 9 7 9 17 22 13 1 9 13 1 9 7 9 17 22 13 3 4 5 6 10 11 12 24 27 28 3 4 5 6 10 11 12 24 27 28 7 15 22 17 19 25 25 22 25 15 7 15 22 17 19 25 25 22 25 15 5 6 4 11 8 6 5 4 1 1 5 6 4 11 8 6 5 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.5441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8004 172.5711 170.5559 172.8903 169.0854 179.6547 174.8366 177.6101 175.9598 187.2921 180.0089 177.7634 178.3174 176.1405 189.7647 168.6012 188.1026 168.2535 180.7348 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 6 6 2 2 2 3 3 3 3 3 3 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 28 28 28 6 18 24 6 6 6 18 18 18 21 21 21 10 20 5 5 5 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 22 22 22 22 22 22 21 21 21 22 22 22 22 22 22 22 22 22 21 21 25 25 25 25 25 25 25 25 25 8 11 8 11 18 21 24 18 21 24 12 26 27 12 26 27 16 28 16 28 20 21 20 21 11 26 27 11 26 27 4 16 4 16 23 24 27 23 24 27 19 19 19 5 23 27 5 23 27 5 23 27 17 17 11 12 26 11 12 26 11 12 26 -73.5652 164.095 -178.7968 58.8634 53.8786 -70.2725 179.0066 160.2728 36.1217 -74.5992 -114.8224 119.88 -11.3662 111.3283 -13.9694 -145.2155 -145.9325 100.6566 100.9238 -12.4871 -156.0353 -50.909 -41.5878 63.5385 146.3841 -78.7263 37.7377 32.5874 167.477 -76.059 -31.449 -146.3882 -141.1106 103.9501 -66.8095 60.4508 168.9646 -178.0412 -50.7809 57.7329 -52.777 -166.5879 54.2724 174.2342 -50.5273 67.6024 -69.0665 66.1719 -175.6984 72.091 -152.6705 -34.5408 -71.0836 32.7231 -149.2391 -53.2672 66.785 82.5735 178.5455 -61.4024 -31.4231 64.5489 -175.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 621.9232681623 28 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= 312 RedAO= T EigKep= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 24 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00215 0.00257 0.00292 0.00316 0.00381 0.00442 0.00506 0.00697 0.00837 0.00954 0.01140 0.01387 0.01565 0.01687 0.01942 0.02187 0.02337 0.02582 0.03053 0.03239 0.03551 0.03903 0.03999 0.04168 0.04271 0.04732 0.04806 0.04967 0.05159 0.05313 0.05536 0.05578 0.05802 0.05985 0.06306 0.06482 0.06674 0.06831 0.07125 0.07387 0.07609 0.07614 0.07932 0.08255 0.08397 0.08643 0.09096 0.09296 0.09885 0.10087 0.10351 0.11500 0.11684 0.11979 0.12363 0.13053 0.14569 0.18294 0.38338 0.39492 0.43606 0.45423 0.47421 0.47846 0.48117 0.49355 0.50494 0.51387 0.51664 0.53847 0.54752 0.54769 0.54798 0.54820 0.54948 0.55068 0.65923 -1.13234864e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.82393 1.85528 3.31055 3.39814 1.94932 2.85633 1.85834 3.34993 1.86737 1.82360 1.85087 1.94905 1.91134 2.88960 3.48088 3.02352 1.82395 3.23288 1.82535 1.87386 1.82441 3.45567 3.30091 1.85175 1.85537 1.82484 1.86552 3.28644 1.82472 1.86826 1.83670 1.93176 1.71445 2.11054 1.93850 1.85785 1.90984 1.89374 1.82459 1.83823 1.83410 1.93749 1.93266 1.88466 1.84901 1.85944 1.68690 1.77919 2.12481 2.06693 1.87209 1.72906 1.82252 1.80153 2.85496 2.02116 1.89372 1.84091 1.85126 2.01418 1.83134 1.61858 2.18686 1.89708 2.04452 1.80736 1.86912 2.96084 3.13375 3.02742 2.90370 2.98874 2.90886 3.12935 3.02771 3.06402 3.05772 3.21672 3.15206 3.10529 3.15399 3.07620 3.30063 2.93146 3.23520 2.91496 3.16365 -1.00951 3.05879 -2.97089 1.09742 0.88547 -1.31937 3.08634 2.77688 0.57204 -1.30543 -2.00829 2.06959 -0.19538 1.86370 -0.34161 -2.60658 -2.68318 1.58019 1.62072 -0.39910 -2.66719 -0.83233 -0.66470 1.17016 2.58612 -1.39163 0.68454 0.59431 2.89975 -1.30727 -0.33981 -2.40316 -2.30806 1.91177 -1.15004 0.95280 2.88894 3.09202 -1.08832 0.84782 -0.86016 -2.85245 0.96782 3.12061 -0.92742 1.19659 -1.10868 1.12648 -3.03270 1.37440 -2.67363 -0.54962 -1.37274 0.42765 -2.48602 -0.83637 1.32111 1.50037 -3.13316 -0.97569 -0.52152 1.12814 -2.99757 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00035 0.00016 0.00008 -0.00026 -0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00005 0.00005 0.00016 0.00001 -0.00011 -0.00001 -0.00025 -0.00002 0.00002 -0.00003 -0.00016 0.00020 0.00001 0.00000 -0.00001 -0.00004 -0.00023 -0.00002 0.00001 0.00009 -0.00016 -0.00012 0.00025 0.00038 0.00009 -0.00011 -0.00003 -0.00010 0.00001 -0.00038 -0.00037 0.00002 0.00023 -0.00001 0.00007 -0.00019 0.00013 0.00055 -0.00003 -0.00056 0.00026 0.00005 -0.00003 0.00007 -0.00056 0.00006 0.00063 0.00001 -0.00025 0.00017 -0.00003 0.00008 -0.00002 0.00016 -0.00022 -0.00002 -0.00019 -0.00008 -0.00010 0.00042 -0.00004 -0.00017 0.00001 -0.00009 0.00023 0.00006 -0.00016 0.00016 -0.00022 0.00028 -0.00009 -0.00033 0.00005 -0.00005 -0.00002 -0.00010 0.00054 -0.00021 0.00074 -0.00001 0.00011 -0.00051 0.00003 0.00020 -0.00042 0.00013 -0.00004 -0.00040 -0.00025 -0.00072 -0.00108 -0.00093 -0.00002 -0.00019 0.00018 0.00001 0.00015 0.00020 -0.00001 0.00004 -0.00004 0.00012 -0.00000 0.00013 0.00029 0.00017 -0.00001 -0.00018 0.00035 0.00018 -0.00103 -0.00127 -0.00077 -0.00045 -0.00069 -0.00020 0.00160 0.00143 0.00156 0.00001 -0.00060 -0.00077 0.00020 -0.00042 -0.00058 0.00032 -0.00030 -0.00046 -0.00148 -0.00119 0.00020 0.00011 0.00011 0.00062 0.00053 0.00053 0.00054 0.00045 0.00044 0.00001 0.00001 0.00010 -0.00010 -0.00001 0.00001 0.00001 -0.00008 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00004 0.00028 0.00007 0.00000 -0.00012 0.00000 0.00002 0.00001 -0.00014 -0.00008 -0.00007 -0.00000 0.00000 0.00001 -0.00022 0.00000 0.00002 -0.00006 -0.00014 0.00017 -0.00003 0.00004 -0.00005 0.00002 -0.00004 0.00006 -0.00000 -0.00011 -0.00005 -0.00003 0.00020 0.00000 -0.00011 -0.00002 0.00000 0.00012 -0.00000 -0.00003 0.00006 0.00008 0.00011 -0.00003 -0.00003 0.00018 -0.00010 -0.00001 -0.00005 0.00003 -0.00004 0.00004 0.00012 -0.00004 -0.00004 -0.00004 0.00013 -0.00002 0.00008 -0.00008 -0.00001 -0.00011 0.00003 -0.00000 -0.00002 -0.00001 0.00006 -0.00018 0.00027 -0.00039 -0.00025 0.00006 0.00002 -0.00001 0.00007 0.00011 -0.00048 -0.00044 -0.00038 -0.00035 0.00032 0.00035 0.00039 0.00025 0.00028 0.00032 0.00017 0.00025 0.00011 0.00019 0.00027 0.00014 0.00012 0.00006 0.00008 0.00002 -0.00003 0.00010 -0.00011 0.00002 0.00011 0.00011 -0.00000 0.00006 0.00006 -0.00005 0.00016 0.00013 0.00023 0.00020 -0.00013 -0.00009 -0.00002 0.00003 0.00007 0.00014 0.00016 0.00026 0.00015 -0.00004 0.00004 -0.00000 -0.00018 -0.00010 -0.00014 -0.00002 0.00007 0.00002 -0.00025 -0.00012 -0.00020 -0.00022 -0.00031 -0.00002 -0.00005 -0.00014 -0.00001 -0.00003 -0.00012 -0.00002 -0.00005 0.00046 0.00006 0.00006 -0.00025 -0.00001 -0.00010 -0.00007 -0.00002 -0.00005 -0.00008 0.00004 0.00020 0.00029 -0.00004 -0.00001 -0.00037 -0.00001 0.00004 -0.00002 -0.00030 0.00012 -0.00006 0.00000 -0.00001 -0.00003 -0.00045 -0.00001 0.00003 0.00003 -0.00030 0.00005 0.00023 0.00043 0.00003 -0.00009 -0.00007 -0.00005 0.00001 -0.00049 -0.00042 -0.00001 0.00042 -0.00001 -0.00004 -0.00021 0.00013 0.00067 -0.00003 -0.00058 0.00032 0.00013 0.00008 0.00004 -0.00058 0.00025 0.00053 0.00000 -0.00030 0.00020 -0.00007 0.00011 0.00009 0.00012 -0.00026 -0.00006 -0.00006 -0.00010 -0.00002 0.00034 -0.00005 -0.00028 0.00004 -0.00009 0.00021 0.00004 -0.00010 -0.00002 0.00005 -0.00010 -0.00035 -0.00027 0.00007 -0.00007 0.00005 0.00001 0.00006 -0.00065 0.00035 -0.00036 0.00043 -0.00017 0.00043 0.00045 -0.00014 0.00045 0.00013 -0.00016 -0.00014 -0.00053 -0.00081 -0.00080 0.00009 -0.00014 0.00026 0.00003 0.00012 0.00030 -0.00011 0.00007 0.00007 0.00023 -0.00000 0.00019 0.00035 0.00012 0.00015 -0.00005 0.00058 0.00038 -0.00116 -0.00136 -0.00080 -0.00042 -0.00062 -0.00006 0.00176 0.00170 0.00171 -0.00003 -0.00056 -0.00077 0.00002 -0.00052 -0.00072 0.00031 -0.00023 -0.00043 -0.00172 -0.00131 0.00001 -0.00011 -0.00020 0.00060 0.00048 0.00039 0.00053 0.00041 0.00032 1.82391 1.85523 3.31100 3.39820 1.94938 2.85608 1.85833 3.34983 1.86731 1.82358 1.85082 1.94897 1.91137 2.88980 3.48117 3.02348 1.82394 3.23250 1.82534 1.87389 1.82440 3.45537 3.30104 1.85169 1.85537 1.82484 1.86549 3.28599 1.82471 1.86828 1.83673 1.93146 1.71450 2.11076 1.93893 1.85788 1.90976 1.89367 1.82454 1.83824 1.83362 1.93707 1.93265 1.88509 1.84900 1.85939 1.68669 1.77932 2.12547 2.06690 1.87150 1.72938 1.82265 1.80162 2.85500 2.02058 1.89397 1.84144 1.85126 2.01388 1.83154 1.61851 2.18697 1.89717 2.04464 1.80710 1.86905 2.96078 3.13366 3.02740 2.90404 2.98869 2.90859 3.12939 3.02761 3.06423 3.05776 3.21663 3.15204 3.10534 3.15389 3.07585 3.30036 2.93154 3.23514 2.91501 3.16366 -1.00946 3.05814 -2.97054 1.09706 0.88589 -1.31954 3.08677 2.77733 0.57190 -1.30498 -2.00816 2.06944 -0.19552 1.86317 -0.34242 -2.60738 -2.68308 1.58006 1.62098 -0.39907 -2.66707 -0.83203 -0.66481 1.17023 2.58618 -1.39140 0.68454 0.59450 2.90010 -1.30714 -0.33966 -2.40321 -2.30748 1.91215 -1.15120 0.95144 2.88814 3.09160 -1.08894 0.84776 -0.85839 -2.85076 0.96953 3.12059 -0.92798 1.19583 -1.10866 1.12596 -3.03342 1.37470 -2.67386 -0.55006 -1.37446 0.42633 -2.48602 -0.83648 1.32090 1.50097 -3.13268 -0.97530 -0.52099 1.12855 -2.99725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.001521 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.651072e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 22 17 8 11 10 12 19 25 25 14 28 16 28 18 21 24 20 21 23 24 27 26 27 0.9652 0.9818 1.7519 1.7982 1.0315 1.5115 0.9834 1.7727 0.9882 0.965 0.9794 1.0314 1.0114 1.5291 1.842 1.6 0.9652 1.7108 0.9659 0.9916 0.9654 1.8287 1.7468 0.9799 0.9818 0.9657 0.9872 1.7391 0.9656 0.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 3 3 8 4 4 10 5 5 14 4 4 16 6 6 6 18 18 21 10 10 20 17 5 5 5 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 10 12 12 14 28 28 16 28 28 18 21 24 21 24 24 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 105.2353 110.6814 98.2308 120.9248 111.0678 106.4468 109.4261 108.5035 104.5412 105.3228 105.0863 111.0098 110.7332 107.9832 105.9403 106.5378 96.6521 101.94 121.7424 118.4261 107.2628 99.0676 104.4226 103.2201 163.5769 115.8038 108.5024 105.4765 106.0696 115.4042 104.9278 92.7376 125.2976 108.6946 117.1425 103.5541 107.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 13 1 9 7 9 17 22 13 1 9 13 1 9 7 9 17 22 3 4 5 6 10 11 12 24 27 28 3 4 5 6 10 11 12 24 27 7 15 22 17 19 25 25 22 25 15 7 15 22 17 19 25 25 22 25 5 6 4 11 8 6 5 4 1 1 5 6 4 11 8 6 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.6436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5509 173.4583 166.3695 171.2422 166.6655 179.2987 173.4748 175.5551 175.1943 184.3047 180.5995 177.9199 180.7104 176.253 189.112 167.9605 185.3636 167.0152 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 6 6 2 2 2 3 3 3 3 3 3 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 28 28 28 6 18 24 6 6 6 18 18 18 21 21 21 10 20 5 5 5 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 22 22 22 22 22 22 21 21 21 22 22 22 22 22 22 22 22 22 21 21 25 25 25 25 25 25 25 25 8 11 8 11 18 21 24 18 21 24 12 26 27 12 26 27 16 28 16 28 20 21 20 21 11 26 27 11 26 27 4 16 4 16 23 24 27 23 24 27 19 19 19 5 23 27 5 23 27 5 23 27 17 17 11 12 26 11 12 26 11 12 -57.8409 175.2559 -170.2195 62.8773 50.7335 -75.5945 176.8344 159.1034 32.7754 -74.7957 -115.0663 118.579 -11.1942 106.782 -19.5728 -149.346 -153.7346 90.5385 92.8602 -22.8667 -152.8187 -47.6889 -38.0844 67.0454 148.1735 -79.7343 39.2211 34.0514 166.1436 -74.901 -19.4694 -137.6908 -132.242 109.5366 -65.8927 54.5915 165.5241 177.1596 -62.3562 48.5763 -49.2833 -163.4336 55.4522 178.798 -53.137 68.5598 -63.5225 64.5425 -173.7607 78.7471 -153.1878 -31.491 -78.652 24.5023 -142.4386 -47.9204 75.6938 85.9647 -179.5171 -55.9029 -29.8808 64.6375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0267536016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4278,-1.0734,.095;-3.9335,-1.2578,.8941;-3.2179,-.1181,.1514;2.0713,.9847,.7543;2.0075,-1.167,-1.7441;-1.875,-1.663,.425;-2.5032,1.5004,.3637;-3.0465,2.2903,.2797;1.2053,1.568,.8551;.5401,1.0813,1.4755;-1.7973,1.5935,-.3001;.7354,1.6017,-.0437;2.982,-1.0694,-1.7011;3.3157,-1.9663,-1.594;3.2595,.1785,.6154;4.0148,.7713,.5353;-.9209,-1.849,.6174;-.8825,-2.7615,.9224;-.5728,.3858,2.2264;-1.3416,.8608,1.8669;-.6304,-.4905,1.7895;.2462,-1.1419,-1.693;-.2162,-1.5742,-2.419;-.1526,-1.5,-.8629;-.1924,1.4694,-1.3026;.0707,2.0064,-2.058;-.0679,.5247,-1.5683;3.1993,-.2952,-.2593; 0.000000 0.963481 0.000000 0.979726 1.537107 0.000000 5.908554 6.411463 5.436478 0.000000 5.738738 6.501035 5.656629 3.297944 0.000000 1.693452 2.149810 2.065201 4.763700 4.474894 0.000000 2.748013 3.151991 1.781955 4.620035 5.648385 3.225819 0.000000 3.390177 3.708490 2.417791 5.303064 6.449148 4.125783 0.962354 0.000000 5.387059 5.864675 4.785663 1.048947 3.857424 4.484751 3.741537 4.351021 0.000000 4.721496 5.081598 4.160994 1.695331 4.192152 3.803626 3.267004 3.969354 1.031664 0.000000 3.150680 3.757594 2.269659 4.055694 4.917475 3.337184 0.973483 1.543482 3.217289 2.979706 0.000000 4.950532 5.554767 4.315577 1.674006 3.489343 4.206283 3.265696 3.857708 1.014843 1.617775 2.545650 0.000000 6.656675 7.388817 6.540271 3.328367 0.980348 5.335086 6.399591 7.180121 4.080034 4.547452 5.647581 3.863819 0.000000 7.008865 7.696942 7.010660 3.971332 1.540369 5.577754 7.050510 7.880762 4.789847 5.139386 6.363030 4.668167 0.962900 0.000000 6.823292 7.340268 6.500677 1.442542 2.990842 5.458045 5.917663 6.658667 2.491486 2.991615 5.330179 2.971662 2.645821 3.079701 0.000000 7.680457 8.211104 7.297278 1.967417 3.603120 6.374035 6.560924 7.227447 2.937745 3.613020 5.929147 3.432152 3.075156 3.537943 0.963517 0.000000 2.675679 3.082556 2.913663 4.123333 3.823200 0.990960 3.713034 4.665381 4.031468 3.384829 3.668854 3.884296 4.606015 4.780385 4.646038 5.588688 0.000000 3.164306 3.401547 3.610528 4.773626 4.243144 1.561735 4.593752 5.533180 4.807051 4.134787 4.614867 4.752754 4.967889 4.958722 5.088570 6.050946 0.962880 0.000000 3.850068 3.971273 3.399355 3.084967 4.983348 3.022990 2.904854 3.679130 2.537628 1.511932 3.056308 2.888465 5.493560 5.936963 4.162259 4.904540 2.775636 3.420782 0.000000 3.351508 3.486082 2.724167 3.591840 5.326111 2.955194 2.004421 2.732993 2.830309 1.934576 2.332431 2.917766 5.928709 6.454457 4.816802 5.520197 3.013470 3.771433 0.972606 0.000000 3.322132 3.507320 3.084964 3.247624 4.461148 2.187612 3.082867 3.981226 2.912078 1.984710 3.173510 3.098952 5.056496 5.403386 4.117856 4.974213 1.817535 2.443889 0.980911 1.529044 0.000000 4.086498 4.916902 4.055799 3.720644 1.762230 3.042503 4.332521 5.149055 3.841385 3.881793 3.687528 3.238347 2.736808 3.179832 4.018947 4.777926 2.683248 3.276744 4.285541 4.382255 3.649647 0.000000 4.109159 4.989469 4.211565 4.674529 2.359257 3.293616 4.735720 5.497942 4.755420 4.773989 4.125948 4.078492 3.316448 3.648114 4.935570 5.668452 3.129202 3.608114 5.054534 5.056110 4.365436 0.963227 0.000000 3.438988 4.176252 3.512077 3.706136 2.356526 2.156859 4.004095 4.903752 3.769394 3.551237 3.548466 3.328761 3.273157 3.574996 4.079812 4.947865 1.703919 2.304611 3.643715 3.799860 2.877918 0.988078 1.559173 0.000000 4.345905 5.124378 3.713194 3.096880 3.461982 3.953262 2.849102 3.365046 2.572813 2.899221 1.896311 1.569467 4.084290 4.918910 4.154594 4.643990 3.902441 4.829856 3.711175 3.425893 3.687046 2.676507 3.241983 3.002122 0.000000 5.134191 5.950102 4.495527 3.599362 3.730931 4.838992 3.570138 3.906774 3.156875 3.682666 2.598099 2.159362 4.250083 5.150415 4.544876 4.879231 4.796328 5.702952 4.625607 4.325691 4.639938 3.174185 3.610118 3.711200 0.963396 0.000000 4.075448 4.917688 3.645943 3.191054 2.683303 3.467742 3.258125 3.924851 2.929626 3.153496 2.396095 2.032176 3.443958 4.201710 3.994974 4.599474 3.337567 4.203118 3.830656 3.679090 3.552714 1.700507 2.269586 2.145792 0.989235 1.566619 0.000000 6.681989 7.289270 6.432702 1.984470 2.094030 5.299758 6.010871 6.781267 2.947780 3.460602 5.341762 3.116991 1.650829 2.141772 0.996587 1.560168 4.489780 4.913197 4.568479 5.145555 4.347609 3.390135 4.238577 3.612579 3.963093 4.280225 3.613905 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.344,1.2699,-.2053;-3.9934,1.0353,-.8773;-3.1757,.4339,.277;1.8558,-1.5332,-.3318;2.349,1.6408,.4158;-1.8724,1.3465,-1.0397;-2.562,-1.0984,.9486;-3.0991,-1.6164,1.5562;.9714,-1.9441,.0547;.2096,-1.81,-.6279;-1.7409,-.8941,1.43;.6889,-1.396,.8607;3.2924,1.4027,.2963;3.6225,2.0234,-.3618;3.0693,-.9642,-.865;3.8091,-1.5038,-.5651;-.9709,1.2563,-1.4411;-.969,1.818,-2.2231;-1.011,-1.5189,-1.4713;-1.7056,-1.5938,-.7947;-.9565,-.5517,-1.6259;.6127,1.8344,.6465;.3159,2.6614,1.0412;.0667,1.7083,-.1673;.0341,-.4453,1.924;.4275,-.488,2.8024;.2347,.4549,1.5662;3.1973,-.0745,-.4345; 1.0076424 0.5341384 0.4736352 -19.16599 -19.14087 -19.13787 -19.13614 -19.13566 -19.13428 -19.13370 -19.13012 -19.12901 -1.07415 -1.03870 -1.03426 -1.03149 -1.02630 -1.02096 -1.01437 -1.01152 -1.00635 -0.57413 -0.56397 -0.55551 -0.54806 -0.54746 -0.54572 -0.54042 -0.53856 -0.53413 -0.53303 -0.45069 -0.43899 -0.43837 -0.41727 -0.40810 -0.40614 -0.40252 -0.39119 -0.37941 -0.34401 -0.34166 -0.33590 -0.33497 -0.33409 -0.33147 -0.32967 -0.32694 0.00056 0.03064 0.04439 0.05064 0.06596 0.07343 0.08496 0.08943 0.10641 0.11268 0.12132 0.12823 0.13377 0.14177 0.14458 0.14864 0.15637 0.16260 0.16530 0.17464 0.17664 0.18435 0.18656 0.19402 0.20637 0.21041 0.21191 0.22166 0.22799 0.23302 0.24287 0.24758 0.25276 0.26308 0.26457 0.26980 0.27618 0.27884 0.28234 0.28921 0.29400 0.30193 0.30733 0.31535 0.32594 0.33738 0.35454 0.36889 0.38820 0.40508 0.42545 0.44984 0.45851 0.46867 0.47827 0.50137 0.51093 0.51370 0.51901 0.53601 0.54463 0.54854 0.56126 0.56981 0.57807 0.58524 0.58984 0.61185 0.62832 0.63870 0.65418 0.65634 0.68510 0.69521 0.90180 0.91696 0.94402 0.94730 0.95788 0.96537 0.97324 0.98562 0.99467 1.00094 1.01011 1.02830 1.03963 1.04367 1.04948 1.06281 1.06955 1.08558 1.08898 1.09065 1.10049 1.11452 1.11773 1.12379 1.13586 1.14332 1.15577 1.18292 1.22434 1.22937 1.25723 1.26016 1.28263 1.28822 1.30609 1.31416 1.32254 1.33015 1.34392 1.35599 1.38390 1.38682 1.40033 1.40883 1.42390 1.44360 1.44520 1.45219 1.47739 1.48087 1.52741 1.55000 1.55539 1.57247 1.58097 1.59463 1.60646 1.61378 1.62237 1.64832 1.65075 1.66561 1.68891 1.70094 1.72053 1.72871 1.75756 1.76992 1.80196 1.82267 1.83260 1.88213 1.88702 1.99955 2.01254 2.01795 2.03462 2.04188 2.04615 2.05946 2.14971 2.19455 2.24122 2.27537 2.28759 2.29422 2.33123 2.34365 2.36948 2.39116 2.40585 2.42716 2.47342 2.52855 2.56746 2.58749 2.61181 2.64015 2.66141 2.66908 2.68229 2.70231 2.71509 2.74362 2.74993 2.75461 2.78014 2.79900 2.81068 2.83964 2.88067 2.92798 3.06865 3.08131 3.09381 3.09541 3.09697 3.11692 3.12436 3.13158 3.13920 3.14117 3.15332 3.17305 3.17572 3.18648 3.18805 3.22699 3.27013 3.29126 3.29820 3.30516 3.31634 3.32367 3.32760 3.33494 3.34559 3.37417 3.49660 3.64602 3.67304 3.68533 3.70607 3.70777 3.73620 3.74166 3.75606 3.87257 3.88441 3.90526 3.90673 3.92089 3.92461 3.93482 3.93860 3.94590 3.96753 4.95799 4.97981 4.99394 5.00626 5.01696 5.02511 5.05718 5.06522 5.16422 5.36666 5.39701 5.41047 5.41521 5.43293 5.46330 5.48955 5.50844 5.64569 5.65317 5.66031 5.66620 5.67795 5.68272 5.68498 5.69517 5.73169 5.82445 49.86476 49.87273 49.87882 49.90777 49.91476 49.92565 49.93786 49.94693 49.97497 1-A. -0.6623 2.5825 2.5998 3.7239 -31.4737 -46.6210 -45.3559 3.6434 0.3086 -13.7568 9.6765 -5.4708 -4.2057 3.6434 0.3086 -13.7568 -7.7233 40.8049 34.5487 20.9307 -34.5389 -24.6360 -20.3879 16.6749 4.7545 13.6207 -1241.4830 -664.0127 -355.7623 20.1244 -29.4065 54.7843 -27.2820 22.5721 -83.9393 -327.7343 -338.1281 -167.3186 -113.9971 -29.5458 -6.1443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4169,-1.087,.0901;-4.0416,-1.2746,.8015;-3.1889,-.1374,.1906;2.0685,1.0877,.7529;1.9678,-1.2637,-1.6695;-1.8424,-1.7629,.455;-2.4403,1.4855,.3893;-2.9838,2.2825,.4154;1.1938,1.623,.8643;.5415,1.0936,1.4626;-1.7522,1.6413,-.29;.7313,1.6728,-.0338;2.9463,-1.2587,-1.5719;3.191,-2.1778,-1.4076;3.3443,.2911,.6029;4.0927,.8748,.4229;-.8804,-1.9271,.6101;-.8013,-2.8449,.899;-.597,.3601,2.1725;-1.3579,.8129,1.7527;-.6096,-.5303,1.7589;.2057,-1.0854,-1.7455;-.2298,-1.5263,-2.4861;-.1843,-1.4763,-.9272;-.2227,1.5556,-1.3129;-.0222,2.1262,-2.0657;-.0941,.6225,-1.6131;3.2517,-.2875,-.1969; 0.000000 0.965183 0.000000 0.981773 1.547087 0.000000 5.937859 6.551025 5.427474 0.000000 5.667644 6.497591 5.596466 3.377423 0.000000 1.751866 2.279243 2.127292 4.848686 4.390929 0.000000 2.767854 3.217479 1.798220 4.540957 5.588223 3.303654 0.000000 3.412769 3.731074 2.438937 5.202646 6.437454 4.203542 0.965006 0.000000 5.403932 5.984127 4.770892 1.031536 3.918192 4.566266 3.667678 4.253141 0.000000 4.723069 5.200936 4.129032 1.683904 4.171457 3.854571 3.193237 3.864914 1.031392 0.000000 3.218639 3.864659 2.336478 3.998983 4.917335 3.485987 0.979438 1.557476 3.164146 2.938090 0.000000 4.983925 5.671466 4.323822 1.658101 3.581493 4.320527 3.205243 3.791560 1.011436 1.615738 2.496885 0.000000 6.578908 7.379977 6.481127 3.417679 0.983390 5.224391 6.355534 7.187206 4.160583 4.530397 5.668249 3.983126 0.000000 6.862684 7.616136 6.886252 4.073191 1.549288 5.382934 6.954135 7.832333 4.857596 5.095069 6.345798 4.771154 0.965191 0.000000 6.919259 7.552645 6.560242 1.511505 3.078324 5.580586 5.910540 6.636714 2.542993 3.039563 5.347390 3.023579 2.700012 3.187676 0.000000 7.768693 8.421933 7.355255 2.061896 3.669610 6.494856 6.561579 7.215149 3.026207 3.706722 5.937844 3.484818 3.137641 3.671760 0.965935 0.000000 2.722142 3.233501 2.951007 4.219639 3.707969 0.988172 3.758761 4.709903 4.119527 3.445740 3.782083 3.996441 4.455525 4.550816 4.771669 5.711106 0.000000 3.253562 3.602024 3.678738 4.870612 4.094573 1.565783 4.658213 5.593535 4.893327 4.199167 4.737558 4.860961 4.760913 4.658732 5.206642 6.165552 0.965439 0.000000 3.792337 4.051725 3.300431 3.106383 4.896463 3.001263 2.800744 3.532643 2.552147 1.529112 3.006620 2.890549 5.403297 5.797088 4.242920 5.031797 2.784295 3.454788 0.000000 3.257790 3.530487 2.587571 3.579888 5.204228 2.924636 1.866276 2.567393 2.820823 1.941825 2.239300 2.880277 5.819862 6.294759 4.868814 5.610803 3.006849 3.797157 0.979903 0.000000 3.312932 3.639887 3.044100 3.286703 4.351421 2.176956 3.048119 3.918371 2.947829 2.012466 3.196816 3.140963 4.926401 5.213957 4.200574 5.086325 1.828662 2.476630 0.981819 1.537603 0.000000 4.061132 4.956092 4.021348 3.799307 1.772707 3.081569 4.262499 5.117234 3.888908 3.892693 3.658856 3.288493 2.751561 3.196724 4.154647 4.863428 2.727130 3.332172 4.252592 4.276258 3.640620 0.000000 4.121591 5.040021 4.225021 4.754635 2.359088 3.362546 4.714407 5.523673 4.813590 4.801166 4.144226 4.143908 3.315898 3.645426 5.061586 5.736836 3.189169 3.677541 5.039413 4.971150 4.376832 0.965665 0.000000 3.411166 4.231761 3.474202 3.804206 2.286426 2.177591 3.949079 4.875311 3.835977 3.583618 3.547384 3.399020 3.203712 3.480691 4.232768 5.063866 1.746768 2.364065 3.626359 3.714803 2.879413 0.987192 1.560388 0.000000 4.376628 5.202405 3.731694 3.120261 3.588004 4.094095 2.796484 3.337577 2.598327 2.915575 1.842001 1.599980 4.246161 5.059661 4.241778 4.700926 4.032383 4.959047 3.703658 3.352358 3.733213 2.710350 3.297720 3.056608 0.000000 5.147391 5.995118 4.499193 3.659779 3.950684 4.979128 3.504946 3.866739 3.211985 3.719205 2.526031 2.214033 4.529122 5.411212 4.671419 4.969023 4.932083 5.840197 4.627230 4.253105 4.693554 3.235549 3.682440 3.781543 0.965601 0.000000 4.106591 5.001193 3.661802 3.239061 2.795052 3.608840 3.202989 3.901419 2.966087 3.175827 2.353247 2.068520 3.575583 4.321518 4.104089 4.662431 3.472983 4.339798 3.827839 3.600313 3.600744 1.739110 2.323347 2.209881 0.988640 1.571927 0.000000 6.722462 7.427186 6.454013 2.047780 2.183923 5.343358 5.990548 6.772131 3.001893 3.465113 5.363569 3.197139 1.710766 2.245512 0.991602 1.562821 4.518154 4.916143 4.565763 5.124528 4.335232 3.508946 4.346902 3.708434 4.088246 4.476197 3.745416 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3527,1.2482,-.1405;-4.0906,1.1251,-.7503;-3.1676,.3556,.2241;1.875,-1.557,-.3849;2.2629,1.6815,.4915;-1.8546,1.4756,-1.0197;-2.5031,-1.2226,.7729;-3.06,-1.8619,1.2337;.9829,-1.977,-.0819;.2457,-1.7465,-.7655;-1.7078,-1.0951,1.3302;.688,-1.5228,.7723;3.2077,1.521,.2707;3.4392,2.2038,-.371;3.1744,-.9372,-.8454;3.9297,-1.4327,-.5033;-.9327,1.434,-1.3729;-.8863,2.072,-2.096;-.9852,-1.3423,-1.5778;-1.6683,-1.4399,-.882;-.9036,-.3689,-1.6774;.5396,1.7599,.8994;.2539,2.5552,1.3667;.0178,1.7328,.0618;-.0181,-.6816,1.9358;.3015,-.8209,2.8363;.1829,.2567,1.6981;3.2397,-.0315,-.447; 0.9766507 0.5357161 0.4704760 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -2.60569709e-01 1.01605016e+00 1.02284219e+00 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000899063 -0.001546493 -0.001623427 -0.001992103 -0.000935151 0.001416278 0.000817513 0.003046884 0.000411618 -0.002567524 0.001702232 0.000228745 -0.003291952 0.000143330 -0.000322124 -0.000372339 -0.000259379 0.000022276 0.000266290 -0.002396103 0.002504553 -0.001934652 0.002142857 0.000068459 -0.000116724 0.000389580 0.000527212 0.002017112 0.000748141 -0.001148170 0.003476541 0.000561520 -0.002464302 0.000347999 0.000062387 0.001406319 0.001433304 0.000877652 -0.000943613 0.001548620 -0.002616533 -0.000272278 0.000861710 -0.001562226 0.000533500 0.002912107 0.001541414 0.000425185 0.001510362 0.001191598 0.000690335 0.000638089 -0.002554935 0.001003030 -0.000399158 -0.000458695 0.002207538 -0.002855991 0.001681629 -0.001312234 0.000196050 -0.002022768 -0.000852452 0.001398264 0.000650708 -0.000441196 -0.000880186 -0.001043157 -0.001992755 -0.000577441 -0.000394401 0.000894933 -0.002107755 0.000701812 0.000827860 0.000161680 0.001538731 -0.001753843 0.000365636 -0.000912229 -0.000384354 0.000043613 -0.000278403 0.000342908 0.003476541 0.001445305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.771030090411 -688.771030438697 -0.000000348285 -688.771030437218 0.000000001478 -688.771030443594 -0.000000006376 -688.771030443678 -0.000000000084 -688.771030444 5 6.863589463174e+02 -2.850521708121e+03 8.569996503602e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT12281.900S Tue Aug 1 12:20:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.716268 0.315623 0.408586 0.535722 0.437035 0.433148 -0.725947 0.360809 -0.689783 0.480339 0.377566 0.468064 -0.755953 0.329250 -0.769380 0.337113 -0.745958 0.349371 -0.633884 0.330245 0.349550 -0.730648 0.338862 0.402245 -0.747893 0.355818 0.429730 0.476639 1.00000 -19.17587 -19.14333 -19.13727 -19.13689 -19.13631 -19.13513 -19.13122 -19.12813 -19.12805 -1.08105 -1.03761 -1.03067 -1.02970 -1.02495 -1.01760 -1.01438 -1.00893 -1.00550 -0.58022 -0.56861 -0.55598 -0.54867 -0.54747 -0.54442 -0.54021 -0.53591 -0.53403 -0.53016 -0.44966 -0.43778 -0.43533 -0.41469 -0.40816 -0.40505 -0.40295 -0.39055 -0.37952 -0.34507 -0.34164 -0.33599 -0.33500 -0.33431 -0.33027 -0.32844 -0.32644 -0.00025 0.03048 0.04295 0.04999 0.06554 0.07237 0.08444 0.09057 0.10498 0.11095 0.12196 0.12919 0.13321 0.13976 0.14406 0.14749 0.15406 0.16071 0.16347 0.17322 0.17699 0.18191 0.18668 0.19563 0.20399 0.20972 0.21226 0.22321 0.22574 0.23052 0.24212 0.24847 0.25290 0.25911 0.26297 0.26756 0.27131 0.27432 0.27898 0.28582 0.28848 0.29643 0.30482 0.30697 0.32502 0.33493 0.34975 0.36544 0.37890 0.39495 0.41596 0.44825 0.46048 0.46721 0.47931 0.50166 0.50973 0.51492 0.52216 0.53190 0.54380 0.54718 0.56005 0.56645 0.58495 0.58715 0.58811 0.61557 0.62149 0.63751 0.64417 0.65494 0.66993 0.68429 0.90618 0.93196 0.94943 0.95406 0.96043 0.96770 0.97747 0.98810 1.00179 1.00517 1.00724 1.02548 1.03636 1.03937 1.05072 1.05731 1.06268 1.07820 1.08353 1.09119 1.10043 1.10707 1.11430 1.12028 1.13386 1.14102 1.15036 1.18424 1.22748 1.23266 1.25089 1.25935 1.28031 1.29071 1.30955 1.30986 1.31591 1.32694 1.33256 1.34275 1.37057 1.37461 1.39689 1.40619 1.41989 1.42778 1.43806 1.44837 1.46457 1.48094 1.52654 1.53783 1.55258 1.56388 1.57072 1.59294 1.59941 1.60077 1.61074 1.63531 1.64271 1.65946 1.68752 1.69529 1.72603 1.72778 1.74603 1.75979 1.79630 1.82416 1.82684 1.88243 1.88880 2.00629 2.01575 2.02030 2.03750 2.04115 2.04377 2.05595 2.17892 2.18654 2.24223 2.26458 2.28646 2.29730 2.31599 2.33261 2.36207 2.37842 2.39871 2.41052 2.46574 2.53717 2.55529 2.57166 2.58993 2.60707 2.63329 2.63393 2.67846 2.69949 2.70794 2.72262 2.72929 2.74450 2.76900 2.78523 2.79586 2.83499 2.87625 2.91729 3.06762 3.08204 3.09203 3.09317 3.09593 3.10912 3.11847 3.12380 3.13290 3.13978 3.15082 3.16124 3.17669 3.17900 3.18738 3.20763 3.26282 3.28018 3.29377 3.29854 3.31517 3.31838 3.32242 3.33121 3.34272 3.37443 3.50877 3.66397 3.67319 3.69526 3.69904 3.71375 3.72278 3.73270 3.74322 3.86016 3.87665 3.89791 3.90015 3.91014 3.91643 3.92144 3.93233 3.93561 3.96069 4.95769 4.98269 4.99061 4.99727 5.01858 5.02266 5.05487 5.07067 5.14725 5.37284 5.38766 5.39371 5.41345 5.43060 5.45955 5.47427 5.49261 5.64242 5.64424 5.64775 5.65813 5.66539 5.67483 5.67604 5.69049 5.70250 5.76625 49.85542 49.86878 49.87766 49.90341 49.91286 49.91892 49.93676 49.93853 49.97111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.723635 0.320235 0.404889 0.534484 0.428876 0.416600 -0.729166 0.362425 -0.656160 0.476261 0.386862 0.461568 -0.752732 0.326056 -0.763695 0.335717 -0.733039 0.351924 -0.648616 0.338675 0.348235 -0.705424 0.337783 0.389151 -0.736332 0.363047 0.408693 0.457317 1.00000 -4.59920587e-01 7.94308763e-01 1.28180021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1690 2.0189 3.2580 4.0072 -32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608 8.1104 -1.8889 -6.2215 2.8655 1.3844 -15.3608 -24.2089 40.2348 41.1171 12.6761 -35.6214 -23.6573 -13.8266 16.1985 6.0152 12.3362 -1202.6708 -666.3530 -372.4542 -14.7708 7.7790 64.1614 -42.0988 21.0614 -86.1808 -310.3173 -365.4889 -157.2285 -119.0247 -26.7380 -9.5148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7710304 8.737E-9 1.642E-5 4.6081315,7.8199336,-12.4280651,-1.9799723,-5.4174599,-3.7678267 C01 [X(H19O9)] -0.723649 -0.0221179 -1.4004671 0.000008549 -0.000006520 -0.000016439 0.000002155 -0.000000737 0.000011182 -0.000014599 0.000014672 0.000009563 -0.000007669 0.000014692 0.000012672 -0.000013667 0.000015222 -0.000007630 0.000001571 -0.000029388 -0.000005357 0.000012322 -0.000025167 0.000000437 0.000001127 0.000001541 0.000004444 -0.000011703 -0.000021253 0.000003163 0.000009373 0.000005092 0.000007994 -0.000020688 0.000016790 0.000030374 0.000012155 0.000003917 0.000010238 0.000014552 0.000010884 -0.000011623 0.000000960 0.000001778 -0.000007355 -0.000017165 -0.000002428 -0.000007557 0.000003220 0.000005958 -0.000000969 0.000019738 0.000023134 0.000015556 -0.000016764 -0.000022844 -0.000017575 -0.000065252 0.000001840 -0.000040442 0.000041797 -0.000020863 0.000031310 0.000031696 -0.000003489 -0.000006170 0.000008771 0.000025857 0.000019387 -0.000001874 0.000007654 -0.000010921 -0.000011230 0.000001593 -0.000007645 -0.000013288 0.000004017 0.000009116 0.000001485 0.000007686 0.000002555 0.000015684 -0.000014593 -0.000015017 0.000008745 -0.000015045 -0.000013290 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4169,-1.087,.0901;-4.0416,-1.2746,.8015;-3.1889,-.1374,.1906;2.0685,1.0877,.7529;1.9678,-1.2637,-1.6695;-1.8424,-1.7629,.455;-2.4403,1.4855,.3893;-2.9838,2.2825,.4154;1.1938,1.623,.8643;.5415,1.0936,1.4626;-1.7522,1.6413,-.29;.7313,1.6728,-.0338;2.9463,-1.2587,-1.5719;3.191,-2.1778,-1.4076;3.3443,.2911,.6029;4.0927,.8748,.4229;-.8804,-1.9271,.6101;-.8013,-2.8449,.899;-.597,.3601,2.1725;-1.3579,.8129,1.7527;-.6096,-.5303,1.7589;.2057,-1.0854,-1.7455;-.2298,-1.5263,-2.4861;-.1843,-1.4763,-.9272;-.2227,1.5556,-1.3129;-.0222,2.1262,-2.0657;-.0941,.6225,-1.6131;3.2517,-.2875,-.1969; Gaussian 16 GINC-CIBELES2-004 LAMSABHI Optimization basicity/ CONF34 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4169,-1.087,.0901;-4.0416,-1.2746,.8015;-3.1889,-.1374,.1906;2.0685,1.0877,.7529;1.9678,-1.2637,-1.6695;-1.8424,-1.7629,.455;-2.4403,1.4855,.3893;-2.9838,2.2825,.4154;1.1938,1.623,.8643;.5415,1.0936,1.4626;-1.7522,1.6413,-.29;.7313,1.6728,-.0338;2.9463,-1.2587,-1.5719;3.191,-2.1778,-1.4076;3.3443,.2911,.6029;4.0927,.8748,.4229;-.8804,-1.9271,.6101;-.8013,-2.8449,.899;-.597,.3601,2.1725;-1.3579,.8129,1.7527;-.6096,-.5303,1.7589;.2057,-1.0854,-1.7455;-.2298,-1.5263,-2.4861;-.1843,-1.4763,-.9272;-.2227,1.5556,-1.3129;-.0222,2.1262,-2.0657;-.0941,.6225,-1.6131;3.2517,-.2875,-.1969; Optimization basicity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 22 17 8 11 10 12 19 25 25 14 28 16 28 18 21 24 20 21 23 24 27 26 27 0.9652 0.9818 1.7519 1.7982 1.0315 1.5115 0.9834 1.7727 0.9882 0.965 0.9794 1.0314 1.0114 1.5291 1.842 1.6 0.9652 1.7108 0.9659 0.9916 0.9654 1.8287 1.7468 0.9799 0.9818 0.9657 0.9872 1.7391 0.9656 0.9886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 3 3 8 4 4 10 5 5 14 4 4 16 6 6 6 18 18 21 10 10 20 17 5 5 5 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 10 12 12 14 28 28 16 28 28 18 21 24 21 24 24 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 105.2353 110.6814 98.2308 120.9248 111.0678 106.4468 109.4261 108.5035 104.5412 105.3228 105.0863 111.0098 110.7332 107.9832 105.9403 106.5378 96.6521 101.94 121.7424 118.4261 107.2628 99.0676 104.4226 103.2201 163.5769 115.8038 108.5024 105.4765 106.0696 115.4042 104.9278 92.7376 125.2976 108.6946 117.1425 103.5541 107.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 1 9 7 9 17 22 13 1 9 13 1 9 7 9 17 22 13 3 4 5 6 10 11 12 24 27 28 3 4 5 6 10 11 12 24 27 28 7 15 22 17 19 25 25 22 25 15 7 15 22 17 19 25 25 22 25 15 5 6 4 11 8 6 5 4 1 1 5 6 4 11 8 6 5 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.6436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5509 173.4583 166.3695 171.2422 166.6655 179.2987 173.4748 175.5551 175.1943 184.3047 180.5995 177.9199 180.7104 176.253 189.112 167.9605 185.3636 167.0152 181.264 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 6 6 2 2 2 3 3 3 3 3 3 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 28 28 28 6 18 24 6 6 6 18 18 18 21 21 21 10 20 5 5 5 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 22 22 22 22 22 22 21 21 21 22 22 22 22 22 22 22 22 22 21 21 25 25 25 25 25 25 25 25 25 8 11 8 11 18 21 24 18 21 24 12 26 27 12 26 27 16 28 16 28 20 21 20 21 11 26 27 11 26 27 4 16 4 16 23 24 27 23 24 27 19 19 19 5 23 27 5 23 27 5 23 27 17 17 11 12 26 11 12 26 11 12 26 -57.8409 175.2559 -170.2195 62.8773 50.7335 -75.5945 176.8344 159.1034 32.7754 -74.7957 -115.0663 118.579 -11.1942 106.782 -19.5728 -149.346 -153.7346 90.5385 92.8602 -22.8667 -152.8187 -47.6889 -38.0844 67.0454 148.1735 -79.7343 39.2211 34.0514 166.1436 -74.901 -19.4694 -137.6908 -132.242 109.5366 -65.8927 54.5915 165.5241 177.1596 -62.3562 48.5763 -49.2833 -163.4336 55.4522 178.798 -53.137 68.5598 -63.5225 64.5425 -173.7607 78.7471 -153.1878 -31.491 -78.652 24.5023 -142.4386 -47.9204 75.6938 85.9647 -179.5171 -55.9029 -29.8808 64.6375 -171.7483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00052 0.00078 0.00092 0.00124 0.00141 0.00203 0.00211 0.00249 0.00277 0.00319 0.00401 0.00469 0.00475 0.00544 0.00571 0.00721 0.00746 0.00773 0.00860 0.00874 0.00926 0.01048 0.01071 0.01134 0.01192 0.01267 0.01310 0.01343 0.01394 0.01429 0.01481 0.01496 0.01586 0.01664 0.01760 0.01780 0.01894 0.01999 0.02130 0.02222 0.02430 0.02606 0.02888 0.02900 0.03227 0.03604 0.03960 0.04462 0.04532 0.04876 0.05404 0.05690 0.06235 0.06742 0.06918 0.07099 0.08536 0.11051 0.32343 0.33091 0.36354 0.40229 0.42295 0.42886 0.43429 0.44368 0.45058 0.45478 0.45915 0.47079 0.52466 0.52554 0.52599 0.52607 0.52648 0.52705 0.52799 Angle between quadratic step and forces= 74.96 degrees. 1 2 3 0.00163185 0.00000226 0.00000000 0.00000214 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.82393 1.85528 3.31055 3.39814 1.94932 2.85633 1.85834 3.34993 1.86737 1.82360 1.85087 1.94905 1.91134 2.88960 3.48088 3.02352 1.82395 3.23288 1.82535 1.87386 1.82441 3.45567 3.30091 1.85175 1.85537 1.82484 1.86552 3.28644 1.82472 1.86826 1.83670 1.93176 1.71445 2.11054 1.93850 1.85785 1.90984 1.89374 1.82459 1.83823 1.83410 1.93749 1.93266 1.88466 1.84901 1.85944 1.68690 1.77919 2.12481 2.06693 1.87209 1.72906 1.82252 1.80153 2.85496 2.02116 1.89372 1.84091 1.85126 2.01418 1.83134 1.61858 2.18686 1.89708 2.04452 1.80736 1.86912 2.96084 3.13375 3.02742 2.90370 2.98874 2.90886 3.12935 3.02771 3.06402 3.05772 3.21672 3.15206 3.10529 3.15399 3.07620 3.30063 2.93146 3.23520 2.91496 3.16365 -1.00951 3.05879 -2.97089 1.09742 0.88547 -1.31937 3.08634 2.77688 0.57204 -1.30543 -2.00829 2.06959 -0.19538 1.86370 -0.34161 -2.60658 -2.68318 1.58019 1.62072 -0.39910 -2.66719 -0.83233 -0.66470 1.17016 2.58612 -1.39163 0.68454 0.59431 2.89975 -1.30727 -0.33981 -2.40316 -2.30806 1.91177 -1.15004 0.95280 2.88894 3.09202 -1.08832 0.84782 -0.86016 -2.85245 0.96782 3.12061 -0.92742 1.19659 -1.10868 1.12648 -3.03270 1.37440 -2.67363 -0.54962 -1.37274 0.42765 -2.48602 -0.83637 1.32111 1.50037 -3.13316 -0.97569 -0.52152 1.12814 -2.99757 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00054 -0.00026 -0.00008 0.00017 0.00005 -0.00025 -0.00002 0.00001 -0.00009 -0.00000 -0.00002 -0.00013 0.00100 0.00022 0.00001 -0.00019 0.00001 0.00004 0.00004 0.00009 -0.00020 -0.00011 -0.00007 0.00002 0.00004 -0.00108 0.00001 0.00010 -0.00023 -0.00155 0.00065 0.00019 0.00201 -0.00006 -0.00000 -0.00020 0.00003 -0.00002 -0.00111 -0.00026 -0.00000 0.00084 0.00002 -0.00022 -0.00020 0.00067 0.00340 -0.00074 -0.00293 0.00013 0.00061 0.00036 -0.00027 -0.00137 0.00135 0.00011 -0.00008 -0.00082 0.00121 -0.00014 0.00087 -0.00005 -0.00030 -0.00064 -0.00001 0.00041 -0.00015 0.00041 0.00027 -0.00006 -0.00087 -0.00055 0.00052 -0.00058 -0.00031 0.00042 -0.00025 -0.00003 -0.00117 -0.00037 -0.00005 -0.00024 -0.00086 0.00024 0.00016 -0.00060 -0.00310 0.00094 -0.00156 0.00453 0.00114 0.00414 0.00413 0.00074 0.00374 0.00055 0.00043 -0.00018 -0.00164 -0.00176 -0.00236 -0.00080 -0.00126 -0.00066 -0.00112 0.00069 0.00119 0.00038 0.00088 0.00056 0.00151 0.00068 0.00074 0.00169 0.00086 0.00043 0.00005 0.00120 0.00082 -0.00208 -0.00207 -0.00006 -0.00130 -0.00129 0.00072 0.00648 0.00553 0.00653 -0.00040 -0.00158 -0.00168 -0.00067 -0.00186 -0.00196 0.00026 -0.00092 -0.00102 -0.00685 -0.00641 -0.00086 -0.00119 -0.00181 0.00143 0.00111 0.00049 0.00112 0.00079 0.00018 0.00003 0.00002 0.00054 -0.00026 -0.00008 0.00017 0.00005 -0.00025 -0.00002 0.00001 -0.00009 -0.00000 -0.00002 -0.00013 0.00100 0.00022 0.00001 -0.00019 0.00001 0.00004 0.00004 0.00009 -0.00020 -0.00011 -0.00007 0.00002 0.00004 -0.00108 0.00001 0.00010 -0.00023 -0.00155 0.00065 0.00019 0.00201 -0.00006 -0.00000 -0.00020 0.00003 -0.00002 -0.00111 -0.00026 -0.00000 0.00084 0.00002 -0.00022 -0.00020 0.00066 0.00340 -0.00074 -0.00293 0.00014 0.00060 0.00036 -0.00027 -0.00137 0.00135 0.00011 -0.00007 -0.00082 0.00121 -0.00014 0.00087 -0.00005 -0.00030 -0.00064 -0.00001 0.00041 -0.00014 0.00041 0.00027 -0.00006 -0.00087 -0.00055 0.00052 -0.00058 -0.00031 0.00042 -0.00025 -0.00003 -0.00117 -0.00037 -0.00005 -0.00024 -0.00086 0.00024 0.00016 -0.00060 -0.00310 0.00094 -0.00156 0.00453 0.00114 0.00414 0.00413 0.00074 0.00374 0.00055 0.00043 -0.00018 -0.00164 -0.00176 -0.00236 -0.00080 -0.00126 -0.00066 -0.00112 0.00069 0.00119 0.00038 0.00088 0.00056 0.00151 0.00068 0.00074 0.00169 0.00086 0.00043 0.00005 0.00120 0.00082 -0.00208 -0.00207 -0.00006 -0.00130 -0.00129 0.00072 0.00648 0.00553 0.00653 -0.00040 -0.00158 -0.00168 -0.00067 -0.00186 -0.00196 0.00027 -0.00092 -0.00102 -0.00686 -0.00641 -0.00086 -0.00119 -0.00181 0.00143 0.00111 0.00049 0.00112 0.00080 0.00018 1.82396 1.85530 3.31109 3.39788 1.94924 2.85650 1.85839 3.34968 1.86736 1.82361 1.85078 1.94905 1.91132 2.88947 3.48188 3.02374 1.82396 3.23269 1.82536 1.87390 1.82445 3.45576 3.30071 1.85164 1.85530 1.82487 1.86557 3.28536 1.82473 1.86836 1.83647 1.93021 1.71510 2.11073 1.94051 1.85778 1.90984 1.89354 1.82462 1.83821 1.83299 1.93723 1.93266 1.88550 1.84902 1.85921 1.68669 1.77985 2.12821 2.06619 1.86915 1.72919 1.82312 1.80189 2.85468 2.01979 1.89507 1.84103 1.85119 2.01336 1.83254 1.61844 2.18772 1.89703 2.04422 1.80672 1.86910 2.96125 3.13361 3.02783 2.90397 2.98869 2.90799 3.12880 3.02822 3.06343 3.05741 3.21715 3.15181 3.10525 3.15283 3.07583 3.30057 2.93122 3.23434 2.91521 3.16381 -1.01012 3.05569 -2.96995 1.09585 0.88999 -1.31823 3.09048 2.78101 0.57278 -1.30169 -2.00774 2.07003 -0.19555 1.86205 -0.34337 -2.60894 -2.68398 1.57894 1.62005 -0.40022 -2.66650 -0.83114 -0.66432 1.17104 2.58667 -1.39012 0.68521 0.59504 2.90144 -1.30641 -0.33938 -2.40311 -2.30686 1.91259 -1.15213 0.95073 2.88888 3.09072 -1.08961 0.84853 -0.85367 -2.84693 0.97435 3.12022 -0.92900 1.19491 -1.10935 1.12462 -3.03466 1.37466 -2.67455 -0.55065 -1.37959 0.42123 -2.48689 -0.83756 1.31930 1.50180 -3.13206 -0.97520 -0.52040 1.12893 -2.99740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.009213 0.001631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.320022e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.4067680360 28 28 28 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) -0.0263385993 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965183 0.000000 0.981773 1.547087 0.000000 5.937859 6.551025 5.427474 0.000000 5.667644 6.497591 5.596466 3.377423 0.000000 1.751866 2.279243 2.127292 4.848686 4.390929 0.000000 2.767854 3.217479 1.798220 4.540957 5.588223 3.303654 0.000000 3.412769 3.731074 2.438937 5.202646 6.437454 4.203542 0.965006 0.000000 5.403932 5.984127 4.770892 1.031536 3.918192 4.566266 3.667678 4.253141 0.000000 4.723069 5.200936 4.129032 1.683904 4.171457 3.854571 3.193237 3.864914 1.031392 0.000000 3.218639 3.864659 2.336478 3.998983 4.917335 3.485987 0.979438 1.557476 3.164146 2.938090 0.000000 4.983925 5.671466 4.323822 1.658101 3.581493 4.320527 3.205243 3.791560 1.011436 1.615738 2.496885 0.000000 6.578908 7.379977 6.481127 3.417679 0.983390 5.224391 6.355534 7.187206 4.160583 4.530397 5.668249 3.983126 0.000000 6.862684 7.616136 6.886252 4.073191 1.549288 5.382934 6.954135 7.832333 4.857596 5.095069 6.345798 4.771154 0.965191 0.000000 6.919259 7.552645 6.560242 1.511505 3.078324 5.580586 5.910540 6.636714 2.542993 3.039563 5.347390 3.023579 2.700012 3.187676 0.000000 7.768693 8.421933 7.355255 2.061896 3.669610 6.494856 6.561579 7.215149 3.026207 3.706722 5.937844 3.484818 3.137641 3.671760 0.965935 0.000000 2.722142 3.233501 2.951007 4.219639 3.707969 0.988172 3.758761 4.709903 4.119527 3.445740 3.782083 3.996441 4.455525 4.550816 4.771669 5.711106 0.000000 3.253562 3.602024 3.678738 4.870612 4.094573 1.565783 4.658213 5.593535 4.893327 4.199167 4.737558 4.860961 4.760913 4.658732 5.206642 6.165552 0.965439 0.000000 3.792337 4.051725 3.300431 3.106383 4.896463 3.001263 2.800744 3.532643 2.552147 1.529112 3.006620 2.890549 5.403297 5.797088 4.242920 5.031797 2.784295 3.454788 0.000000 3.257790 3.530487 2.587571 3.579888 5.204228 2.924636 1.866276 2.567393 2.820823 1.941825 2.239300 2.880277 5.819862 6.294759 4.868814 5.610803 3.006849 3.797157 0.979903 0.000000 3.312932 3.639887 3.044100 3.286703 4.351421 2.176956 3.048119 3.918371 2.947829 2.012466 3.196816 3.140963 4.926401 5.213957 4.200574 5.086325 1.828662 2.476630 0.981819 1.537603 0.000000 4.061132 4.956092 4.021348 3.799307 1.772707 3.081569 4.262499 5.117234 3.888908 3.892693 3.658856 3.288493 2.751561 3.196724 4.154647 4.863428 2.727130 3.332172 4.252592 4.276258 3.640620 0.000000 4.121591 5.040021 4.225021 4.754635 2.359088 3.362546 4.714407 5.523673 4.813590 4.801166 4.144226 4.143908 3.315898 3.645426 5.061586 5.736836 3.189169 3.677541 5.039413 4.971150 4.376832 0.965665 0.000000 3.411166 4.231761 3.474202 3.804206 2.286426 2.177591 3.949079 4.875311 3.835977 3.583618 3.547384 3.399020 3.203712 3.480691 4.232768 5.063866 1.746768 2.364065 3.626359 3.714803 2.879413 0.987192 1.560388 0.000000 4.376628 5.202405 3.731694 3.120261 3.588004 4.094095 2.796484 3.337577 2.598327 2.915575 1.842001 1.599980 4.246161 5.059661 4.241778 4.700926 4.032383 4.959047 3.703658 3.352358 3.733213 2.710350 3.297720 3.056608 0.000000 5.147391 5.995118 4.499193 3.659779 3.950684 4.979128 3.504946 3.866739 3.211985 3.719205 2.526031 2.214033 4.529122 5.411212 4.671419 4.969023 4.932083 5.840197 4.627230 4.253105 4.693554 3.235549 3.682440 3.781543 0.965601 0.000000 4.106591 5.001193 3.661802 3.239061 2.795052 3.608840 3.202989 3.901419 2.966087 3.175827 2.353247 2.068520 3.575583 4.321518 4.104089 4.662431 3.472983 4.339798 3.827839 3.600313 3.600744 1.739110 2.323347 2.209881 0.988640 1.571927 0.000000 6.722462 7.427186 6.454013 2.047780 2.183923 5.343358 5.990548 6.772131 3.001893 3.465113 5.363569 3.197139 1.710766 2.245512 0.991602 1.562821 4.518154 4.916143 4.565763 5.124528 4.335232 3.508946 4.346902 3.708434 4.088246 4.476197 3.745416 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3527,1.2482,-.1405;-4.0906,1.1251,-.7503;-3.1676,.3556,.2241;1.875,-1.557,-.3849;2.2629,1.6815,.4915;-1.8546,1.4756,-1.0197;-2.5031,-1.2226,.7729;-3.06,-1.8619,1.2337;.9829,-1.977,-.0819;.2457,-1.7465,-.7655;-1.7078,-1.0951,1.3302;.688,-1.5228,.7723;3.2077,1.521,.2707;3.4392,2.2038,-.371;3.1744,-.9372,-.8454;3.9297,-1.4327,-.5033;-.9327,1.434,-1.3729;-.8863,2.072,-2.096;-.9852,-1.3423,-1.5778;-1.6683,-1.4399,-.882;-.9036,-.3689,-1.6774;.5396,1.7599,.8994;.2539,2.5552,1.3667;.0178,1.7328,.0618;-.0181,-.6816,1.9358;.3015,-.8209,2.8363;.1829,.2567,1.6981;3.2397,-.0315,-.447; 0.9766507 0.5357161 0.4704760 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= 312 RedAO= T EigKep= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771030443683 -688.771030444 1 6.863589418676e+02 -2.850521715634e+03 8.569996623229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D+01 9.87D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.05D+00 1.25D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.53D-03 1.08D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.31D-05 4.28D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.57D-08 1.34D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.12D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.00D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.927 0.733 95.302 -0.984 -0.861 94.279 92.308 0.730 89.359 -0.482 -1.843 88.514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4655.400S Tue Aug 1 12:29:57 2023 -19.17587 -19.14333 -19.13727 -19.13689 -19.13631 -19.13513 -19.13122 -19.12813 -19.12806 -1.08105 -1.03761 -1.03067 -1.02970 -1.02495 -1.01760 -1.01438 -1.00893 -1.00550 -0.58022 -0.56861 -0.55598 -0.54867 -0.54747 -0.54442 -0.54021 -0.53591 -0.53403 -0.53016 -0.44966 -0.43778 -0.43533 -0.41469 -0.40816 -0.40505 -0.40295 -0.39055 -0.37952 -0.34507 -0.34164 -0.33599 -0.33500 -0.33431 -0.33027 -0.32844 -0.32644 -0.00025 0.03048 0.04295 0.04999 0.06554 0.07237 0.08444 0.09057 0.10498 0.11095 0.12196 0.12919 0.13321 0.13976 0.14406 0.14749 0.15406 0.16071 0.16347 0.17322 0.17699 0.18191 0.18668 0.19563 0.20399 0.20972 0.21226 0.22321 0.22574 0.23052 0.24212 0.24847 0.25290 0.25911 0.26297 0.26756 0.27131 0.27432 0.27898 0.28582 0.28848 0.29643 0.30482 0.30697 0.32502 0.33493 0.34975 0.36544 0.37890 0.39495 0.41596 0.44825 0.46048 0.46721 0.47931 0.50166 0.50973 0.51492 0.52216 0.53190 0.54380 0.54718 0.56005 0.56645 0.58495 0.58715 0.58811 0.61557 0.62149 0.63751 0.64417 0.65494 0.66993 0.68429 0.90618 0.93196 0.94943 0.95406 0.96043 0.96770 0.97747 0.98810 1.00179 1.00517 1.00724 1.02548 1.03636 1.03937 1.05072 1.05731 1.06268 1.07820 1.08353 1.09119 1.10043 1.10707 1.11430 1.12028 1.13386 1.14102 1.15036 1.18424 1.22748 1.23266 1.25089 1.25935 1.28031 1.29071 1.30955 1.30986 1.31591 1.32694 1.33256 1.34275 1.37057 1.37461 1.39689 1.40619 1.41989 1.42778 1.43806 1.44837 1.46457 1.48094 1.52654 1.53783 1.55258 1.56388 1.57072 1.59294 1.59941 1.60077 1.61074 1.63531 1.64271 1.65946 1.68752 1.69529 1.72603 1.72778 1.74603 1.75979 1.79630 1.82416 1.82684 1.88243 1.88880 2.00629 2.01575 2.02030 2.03750 2.04115 2.04377 2.05595 2.17892 2.18654 2.24223 2.26458 2.28646 2.29730 2.31599 2.33261 2.36207 2.37842 2.39871 2.41052 2.46574 2.53717 2.55529 2.57166 2.58993 2.60707 2.63329 2.63393 2.67846 2.69949 2.70794 2.72262 2.72929 2.74450 2.76900 2.78523 2.79586 2.83499 2.87625 2.91729 3.06762 3.08204 3.09203 3.09317 3.09593 3.10912 3.11847 3.12380 3.13290 3.13978 3.15082 3.16123 3.17669 3.17900 3.18738 3.20763 3.26282 3.28018 3.29377 3.29854 3.31517 3.31838 3.32242 3.33121 3.34272 3.37443 3.50877 3.66397 3.67319 3.69526 3.69904 3.71375 3.72278 3.73270 3.74322 3.86016 3.87665 3.89791 3.90015 3.91014 3.91643 3.92144 3.93233 3.93561 3.96069 4.95769 4.98269 4.99061 4.99727 5.01858 5.02266 5.05487 5.07067 5.14725 5.37284 5.38766 5.39371 5.41345 5.43060 5.45955 5.47427 5.49261 5.64242 5.64424 5.64775 5.65813 5.66539 5.67483 5.67604 5.69049 5.70250 5.76625 49.85542 49.86878 49.87766 49.90341 49.91286 49.91892 49.93676 49.93853 49.97111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.723636 0.320236 0.404889 0.534484 0.428876 0.416600 -0.729167 0.362425 -0.656158 0.476260 0.386863 0.461568 -0.752732 0.326056 -0.763694 0.335717 -0.733039 0.351924 -0.648616 0.338675 0.348235 -0.705425 0.337783 0.389151 -0.736331 0.363047 0.408693 0.457316 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.001489 0.020121 0.816153 0.002200 0.029340 0.035486 0.038293 0.021510 0.035409 1.00000 -4.59921273e-01 7.94307102e-01 1.28179931e+00 9.99269818e+01 7.32881789e-01 9.53022518e+01 -9.83683923e-01 -8.61090120e-01 9.42793610e+01 -5.1750 -0.0005 0.0005 0.0010 11.4409 17.0317 35.0729 38.7454 41.2966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9098 38.7402 41.2426 53.8449 69.9129 81.2490 82.8619 106.1155 113.5505 166.7315 176.0613 184.2757 189.0921 211.9352 220.6729 236.6189 239.2960 244.7602 259.5453 266.4459 279.3877 283.6453 298.0830 303.6863 318.0588 325.1800 340.9836 368.7787 387.8404 429.3396 442.2723 466.0394 475.5589 527.9639 535.3009 568.1104 604.1999 683.1540 711.8715 722.9959 729.6057 759.4782 775.6805 839.8572 868.0149 912.0142 947.5176 1051.8719 1357.6300 1592.0827 1604.4501 1605.7254 1607.4954 1616.9458 1624.8257 1628.9237 1674.4514 1706.4507 1764.5499 2443.8989 2585.3080 2928.3785 3259.0020 3294.2412 3327.1966 3366.7228 3445.4628 3462.4302 3487.0784 3510.2733 3549.5936 3820.1732 3824.3427 3826.7379 3827.2934 3829.1964 3830.3908 3835.5549 5.0847 5.1424 5.4209 6.0285 6.4980 5.9534 5.5215 6.4338 6.2714 2.8423 3.3241 3.5977 4.1364 4.0819 4.1258 4.4034 4.0457 1.7350 2.2506 1.3141 2.4650 1.3029 1.5745 2.0037 3.8359 1.8982 1.2384 1.1830 1.0834 1.0843 1.0664 1.0941 1.0919 1.0749 1.0765 1.0788 1.0424 1.0427 1.0465 1.0449 1.0459 1.0428 1.0548 1.0462 1.0339 1.0550 1.0455 1.0344 1.0932 1.0781 1.0750 1.0741 1.0738 1.0706 1.0699 1.0676 1.0726 1.0353 1.0445 1.1267 1.0827 1.0549 1.0674 1.0664 1.0661 1.0655 1.0639 1.0627 1.0590 1.0676 1.0668 1.0661 1.0662 1.0668 1.0671 1.0676 1.0673 1.0689 0.0037 0.0045 0.0054 0.0103 0.0187 0.0232 0.0223 0.0427 0.0476 0.0466 0.0607 0.0720 0.0871 0.1080 0.1184 0.1453 0.1365 0.0612 0.0893 0.0550 0.1134 0.0618 0.0824 0.1089 0.2286 0.1183 0.0848 0.0948 0.0960 0.1178 0.1229 0.1400 0.1455 0.1765 0.1817 0.2052 0.2242 0.2867 0.3125 0.3218 0.3280 0.3544 0.3739 0.4348 0.4589 0.5170 0.5530 0.6743 1.1872 1.6101 1.6304 1.6317 1.6349 1.6492 1.6642 1.6691 1.7718 1.7763 1.9161 3.9648 4.2637 5.3297 6.6796 6.8186 6.9535 7.1156 7.4415 7.5061 7.5867 7.7506 7.9193 9.1667 9.1879 9.2043 9.2099 9.2233 9.2261 9.2648 3.8587 10.2154 4.0103 0.7856 1.9852 0.6150 2.2631 4.7678 6.5491 15.0888 14.7343 14.7407 33.3982 22.6046 76.3628 3.7671 59.3643 74.3705 81.7092 84.3978 147.9986 172.3816 199.6181 121.3283 6.6254 189.5509 227.0093 145.6888 71.9390 356.4388 63.2627 122.0594 128.3719 87.3798 136.2644 342.6167 256.4454 18.8456 271.4983 146.7038 174.8880 301.1311 171.3065 146.7319 169.8985 140.2650 276.8266 177.1703 486.6447 377.6381 147.1497 86.4205 27.4340 57.1274 105.3753 15.9058 203.8620 7.0808 111.3696 4200.6251 1910.0848 1683.4946 1419.3176 898.5526 1927.9894 1180.8651 563.7736 1451.9630 545.7930 664.7388 828.6347 145.3069 123.6622 198.1197 83.9247 164.0732 127.4553 165.6564 0.05 0.02 -0.07 0.05 -0.03 -0.06 0.05 0.05 0.00 -0.03 0.05 -0.11 -0.00 -0.04 0.20 0.04 -0.05 -0.10 0.02 0.07 0.11 0.01 0.11 0.15 0.02 0.00 -0.05 -0.04 -0.05 -0.01 0.05 0.06 0.08 0.05 0.01 -0.04 0.02 -0.09 0.32 0.18 0.01 0.49 -0.10 0.15 -0.20 -0.05 0.09 -0.41 0.04 -0.10 -0.10 0.06 -0.15 -0.14 -0.09 -0.11 0.05 -0.05 -0.05 0.10 -0.06 -0.12 -0.01 -0.05 0.04 -0.04 -0.11 0.03 -0.07 -0.00 -0.01 -0.07 0.09 0.02 -0.02 0.12 0.03 -0.03 0.04 0.02 -0.04 -0.06 0.07 -0.02 0.17 0.12 0.34 -0.03 0.38 0.53 0.07 0.03 0.16 -0.00 0.02 0.03 -0.01 0.02 0.00 0.00 -0.04 0.03 -0.02 -0.10 -0.12 -0.02 -0.08 -0.09 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.03 -0.07 -0.10 -0.05 0.05 -0.02 0.01 0.01 0.08 0.06 0.00 0.09 0.03 0.01 0.09 0.00 0.00 0.12 -0.05 -0.10 -0.11 -0.12 -0.12 -0.13 0.02 -0.09 -0.09 0.00 -0.12 -0.11 -0.03 -0.09 -0.09 -0.04 0.04 -0.13 -0.07 0.05 -0.17 -0.01 -0.00 -0.14 -0.08 0.07 -0.06 -0.09 0.10 -0.06 -0.08 0.07 -0.09 0.02 0.01 0.09 0.17 0.13 -0.02 0.14 0.22 -0.01 0.08 0.11 -0.04 -0.05 0.05 0.02 -0.04 0.12 -0.02 0.19 -0.03 -0.03 -0.07 0.04 -0.03 -0.15 0.09 -0.05 -0.00 -0.03 0.04 -0.03 -0.08 0.05 -0.09 -0.02 0.00 -0.03 -0.06 0.05 -0.06 0.20 -0.16 -0.22 0.18 -0.23 -0.12 0.15 -0.06 -0.06 0.18 -0.13 0.20 -0.13 0.01 0.30 -0.13 0.01 -0.01 -0.12 0.02 -0.03 -0.07 0.01 0.03 -0.13 -0.00 -0.01 -0.11 0.14 -0.07 -0.12 0.13 0.06 -0.12 0.11 -0.08 -0.13 0.06 -0.11 -0.16 0.07 -0.06 -0.12 0.10 -0.11 0.16 -0.10 0.01 -0.17 -0.02 0.08 -0.14 -0.12 -0.03 -0.20 -0.06 -0.12 0.07 0.02 0.18 0.06 0.03 0.10 -0.09 0.14 -0.03 -0.19 -0.07 0.01 -0.16 0.02 -0.12 0.09 0.05 -0.10 0.01 0.01 -0.05 -0.04 -0.08 -0.14 0.15 0.01 0.17 -0.02 -0.00 0.20 -0.01 0.01 -0.14 0.03 -0.09 -0.13 -0.03 -0.20 0.11 -0.05 0.17 0.08 -0.08 0.14 -0.06 -0.05 -0.09 -0.09 -0.10 -0.12 -0.05 -0.04 -0.01 0.19 0.16 0.07 0.23 0.19 0.04 0.15 0.13 0.10 -0.13 0.19 -0.01 -0.17 0.13 -0.01 -0.04 0.18 0.03 -0.03 0.01 -0.06 -0.19 0.05 -0.01 -0.15 0.03 -0.05 -0.18 0.06 0.00 0.03 0.12 0.01 0.25 0.04 -0.05 -0.12 -0.01 0.04 -0.15 0.06 0.00 -0.15 0.05 -0.01 0.05 0.06 -0.02 0.03 0.03 -0.00 -0.15 0.03 -0.00 0.01 -0.01 0.00 0.29 0.14 0.06 0.28 0.12 0.04 0.07 0.12 0.05 0.05 0.07 -0.01 -0.13 -0.06 0.03 -0.11 -0.08 0.01 -0.04 -0.05 0.06 -0.04 -0.06 0.06 -0.08 -0.04 0.05 0.20 -0.22 -0.15 0.23 -0.22 -0.13 0.12 -0.22 -0.10 -0.10 -0.09 -0.01 -0.14 -0.09 0.00 -0.01 -0.11 -0.03 0.16 0.12 0.05 -0.19 0.14 0.04 -0.18 0.17 0.02 -0.18 0.12 -0.02 0.14 -0.06 0.04 -0.04 -0.08 0.01 -0.09 -0.04 0.10 -0.04 0.11 -0.17 -0.02 0.10 -0.17 0.16 -0.05 0.11 0.16 -0.09 0.09 -0.05 0.13 -0.16 0.14 0.02 0.06 -0.06 -0.12 -0.02 -0.02 -0.06 0.06 0.05 -0.03 -0.19 0.13 0.01 -0.31 -0.07 -0.11 0.16 -0.00 -0.16 0.12 0.22 -0.11 0.04 0.14 -0.14 -0.04 0.17 -0.10 0.08 -0.02 0.10 0.09 0.00 0.12 0.07 -0.07 0.06 0.11 -0.04 0.05 -0.05 -0.21 0.05 0.01 -0.03 0.06 0.01 0.03 -0.05 -0.14 0.07 -0.05 0.01 0.01 0.01 0.08 0.06 -0.07 -0.03 0.00 0.04 0.13 -0.00 -0.12 -0.04 -0.02 0.08 -0.09 0.02 -0.10 -0.05 -0.01 -0.17 -0.17 0.01 0.06 0.19 0.02 0.10 0.18 -0.05 -0.11 0.05 0.03 0.03 0.20 0.01 -0.08 -0.00 0.04 -0.02 0.07 -0.11 0.03 -0.19 -0.02 0.01 -0.40 -0.04 0.15 -0.14 -0.10 0.19 -0.11 0.16 0.14 0.09 0.09 0.14 0.02 0.14 0.14 0.04 -0.02 -0.16 -0.10 0.06 -0.11 -0.12 0.00 -0.09 -0.12 -0.12 -0.01 0.20 -0.15 0.09 0.22 -0.12 -0.03 0.11 -0.02 0.01 -0.14 -0.14 0.04 0.02 -0.10 -0.07 0.01 0.01 0.07 0.01 -0.15 -0.07 0.10 0.04 0.07 0.00 -0.08 -0.02 0.01 0.27 0.12 -0.15 0.25 0.07 -0.24 -0.14 -0.11 0.07 -0.09 -0.09 0.03 0.22 0.08 -0.08 -0.12 -0.10 0.08 0.05 0.07 0.03 0.04 0.02 -0.03 -0.25 0.04 0.09 -0.19 0.03 -0.04 -0.08 -0.04 0.02 -0.03 0.06 0.11 0.04 -0.05 -0.20 0.04 0.00 -0.19 0.07 -0.06 -0.20 0.05 -0.06 -0.04 0.02 -0.07 -0.04 -0.01 -0.11 -0.01 0.18 0.01 0.16 0.27 0.01 0.12 0.19 -0.01 0.10 -0.17 0.04 0.08 -0.02 0.02 -0.02 -0.00 -0.04 -0.03 0.03 0.04 -0.00 0.02 0.26 -0.06 -0.05 -0.16 -0.00 -0.00 -0.05 -0.01 0.09 0.05 -0.02 0.02 0.09 -0.05 -0.03 0.39 -0.04 -0.04 0.28 -0.05 0.04 0.02 0.04 -0.00 0.32 -0.00 -0.05 -0.11 -0.03 -0.07 -0.05 0.03 0.19 -0.06 -0.05 0.06 -0.11 0.15 -0.00 -0.13 -0.00 0.08 -0.05 0.07 -0.12 -0.07 -0.14 -0.05 -0.06 -0.08 -0.17 -0.07 -0.20 -0.05 -0.11 0.07 0.02 -0.03 -0.03 -0.04 -0.16 0.07 -0.02 0.01 0.23 0.12 -0.07 0.17 -0.04 0.03 0.27 0.17 -0.05 -0.07 0.06 -0.11 0.04 0.12 -0.26 -0.00 0.16 -0.08 0.11 0.03 0.01 0.02 -0.05 -0.04 -0.01 -0.00 -0.07 0.08 0.05 0.15 0.11 -0.10 0.52 0.44 0.01 -0.01 -0.01 0.05 -0.00 -0.04 0.12 0.20 0.01 -0.02 -0.01 -0.03 -0.04 -0.02 0.00 -0.05 -0.01 0.00 -0.03 0.02 0.01 -0.01 0.03 -0.02 -0.01 -0.03 0.06 -0.02 0.02 0.10 0.09 0.04 -0.12 0.04 -0.03 -0.20 0.08 0.05 -0.04 0.00 -0.09 -0.03 0.02 -0.09 -0.02 -0.01 -0.08 -0.03 -0.14 0.03 -0.08 -0.33 0.05 -0.01 -0.08 0.03 -0.07 -0.03 0.02 0.01 0.00 -0.00 -0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.00 -0.04 -0.02 0.01 0.05 0.05 0.00 -0.04 -0.08 -0.05 -0.17 -0.04 0.04 -0.34 0.27 0.27 -0.05 0.01 -0.01 -0.04 0.09 -0.02 -0.15 -0.06 0.02 -0.02 -0.01 0.01 0.04 0.02 -0.00 0.05 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 -0.17 -0.03 -0.05 -0.43 -0.26 0.14 0.18 -0.09 -0.01 -0.03 -0.28 0.08 0.22 0.12 -0.01 0.08 0.02 -0.04 0.09 -0.01 0.01 0.03 0.03 0.12 -0.05 0.09 0.29 -0.08 0.02 0.08 -0.04 0.09 -0.00 -0.02 -0.01 -0.03 -0.02 0.02 -0.08 -0.07 0.09 0.03 -0.00 0.04 -0.06 -0.05 -0.07 0.15 0.07 0.04 -0.02 -0.06 -0.11 0.17 0.06 -0.01 0.29 -0.16 -0.18 -0.06 -0.04 -0.10 -0.11 0.06 -0.08 0.17 0.06 0.01 -0.01 -0.11 -0.08 0.13 0.06 -0.01 0.09 0.03 -0.05 0.02 -0.05 -0.03 -0.01 -0.08 -0.01 -0.03 -0.12 -0.12 -0.07 -0.33 -0.31 0.01 0.09 0.12 0.05 0.12 0.17 0.02 0.10 0.09 -0.05 0.08 0.12 -0.11 0.06 0.12 0.01 0.07 0.10 -0.16 -0.03 0.01 -0.40 -0.04 0.10 -0.12 -0.03 0.08 0.05 -0.06 -0.03 -0.02 -0.05 0.04 -0.06 -0.11 0.10 0.06 -0.04 0.04 0.04 -0.02 0.06 0.20 0.06 0.05 -0.03 0.06 -0.10 -0.07 0.04 0.03 -0.25 0.34 0.23 0.04 -0.02 0.09 0.09 -0.11 0.06 -0.05 0.02 0.02 -0.00 0.03 0.06 0.17 0.04 -0.02 0.12 0.03 -0.05 0.02 -0.05 -0.04 0.05 -0.07 -0.12 -0.05 0.18 -0.17 -0.16 0.30 -0.07 -0.01 -0.17 -0.13 -0.03 -0.12 -0.15 -0.03 -0.19 -0.22 -0.07 0.08 0.17 -0.14 0.02 0.22 -0.02 0.14 0.15 0.00 -0.06 0.01 0.03 -0.11 -0.00 -0.03 -0.04 0.07 0.08 -0.06 -0.05 -0.07 -0.01 0.04 -0.06 -0.07 0.04 -0.01 0.00 0.04 0.12 0.12 -0.06 -0.10 -0.07 -0.02 0.04 0.02 -0.08 -0.00 0.01 0.03 -0.02 0.02 0.02 0.11 0.00 -0.09 0.08 -0.00 -0.06 -0.00 -0.02 0.03 0.09 -0.12 -0.07 -0.11 -0.16 -0.05 -0.05 -0.19 -0.05 -0.08 0.14 0.11 -0.08 0.16 0.14 0.02 0.04 -0.11 -0.07 -0.07 -0.21 0.01 -0.04 -0.02 0.04 -0.03 0.01 -0.01 -0.05 -0.05 0.18 0.14 -0.01 0.41 0.29 -0.12 0.15 0.15 0.02 -0.07 -0.12 0.11 -0.23 -0.17 0.16 -0.01 -0.13 0.21 -0.13 0.16 0.12 -0.18 0.15 -0.00 -0.23 0.17 0.06 -0.21 0.17 0.01 0.04 0.03 0.05 0.02 -0.05 0.05 0.10 0.09 -0.17 0.04 -0.15 0.20 0.34 -0.40 0.23 0.02 0.03 0.04 0.08 -0.01 0.00 0.14 -0.04 0.04 -0.03 0.08 0.01 0.01 -0.04 -0.02 -0.07 -0.06 -0.07 -0.05 0.02 0.03 -0.02 0.02 -0.04 0.11 -0.02 -0.10 0.21 -0.06 -0.13 0.06 0.03 -0.12 0.06 0.02 -0.12 0.07 0.04 -0.08 -0.01 -0.11 0.08 -0.07 -0.16 0.14 0.06 -0.05 0.05 -0.02 0.08 -0.11 -0.06 0.08 -0.10 -0.01 0.09 -0.12 -0.03 0.02 0.03 0.09 0.18 -0.13 0.18 0.17 -0.25 0.00 0.20 -0.07 0.03 -0.04 -0.05 0.03 0.07 -0.08 -0.14 0.05 0.13 0.08 -0.15 0.13 0.08 -0.02 0.31 0.02 -0.07 -0.08 0.02 -0.03 -0.07 0.12 -0.07 0.07 0.04 -0.15 -0.06 0.05 0.05 0.01 0.13 0.06 0.05 0.02 -0.04 -0.03 0.02 -0.05 -0.04 -0.13 0.03 0.14 -0.05 0.15 0.25 0.04 -0.06 -0.09 0.04 -0.15 -0.10 -0.03 -0.05 -0.02 -0.06 0.10 -0.09 0.00 0.17 -0.18 -0.12 0.01 -0.06 -0.11 -0.07 0.13 -0.28 -0.03 0.20 -0.10 -0.07 0.15 0.03 -0.05 -0.03 -0.14 -0.05 0.11 -0.01 -0.16 -0.02 -0.08 -0.02 0.13 -0.08 -0.13 -0.03 -0.12 0.09 -0.00 0.21 0.00 -0.01 -0.07 0.05 0.06 0.06 -0.24 -0.19 -0.07 -0.07 -0.03 -0.08 -0.03 -0.05 -0.07 -0.03 0.09 -0.04 -0.07 -0.03 -0.08 0.15 0.08 -0.04 0.25 0.20 0.11 -0.11 -0.11 0.09 -0.08 -0.03 0.20 0.02 -0.03 0.25 0.28 0.21 0.04 -0.02 -0.06 0.03 0.13 -0.04 0.14 -0.05 -0.18 0.04 0.06 -0.11 0.08 0.14 -0.23 0.07 -0.02 -0.13 -0.05 -0.03 0.10 0.01 -0.02 0.08 -0.04 -0.04 0.09 0.06 -0.12 -0.12 -0.05 0.04 0.00 -0.03 -0.08 0.00 0.11 0.06 -0.03 -0.05 -0.04 -0.01 -0.08 -0.01 0.04 0.00 0.12 -0.07 0.08 -0.09 -0.07 -0.30 0.60 0.44 -0.04 -0.02 0.00 -0.06 -0.00 0.01 0.05 0.02 -0.06 -0.01 -0.01 0.01 -0.06 0.05 0.03 -0.10 0.09 0.06 0.04 -0.03 -0.03 0.03 -0.01 0.02 0.01 0.05 -0.02 0.02 -0.22 -0.25 -0.02 -0.01 0.05 -0.07 -0.16 -0.03 -0.09 0.01 0.16 0.06 -0.03 0.01 0.15 -0.01 0.02 0.07 0.03 0.01 0.00 0.02 -0.00 -0.06 0.02 0.02 0.03 0.02 0.00 0.01 -0.03 -0.04 0.09 -0.03 -0.08 -0.36 0.36 0.39 -0.13 -0.09 -0.14 -0.04 -0.06 0.02 -0.11 -0.02 0.05 -0.14 -0.07 -0.07 -0.02 0.04 0.05 0.25 -0.29 -0.09 -0.04 -0.02 0.02 -0.02 -0.02 -0.00 0.02 0.09 -0.03 -0.03 0.01 0.01 -0.09 0.06 0.05 -0.14 0.11 0.09 0.04 -0.04 -0.04 0.05 -0.01 -0.01 -0.11 0.01 -0.02 -0.18 -0.10 -0.12 0.01 -0.02 -0.04 0.01 -0.01 -0.04 0.01 -0.02 -0.04 0.14 -0.03 0.07 0.31 0.02 0.09 0.06 0.04 0.12 0.01 0.03 -0.01 -0.07 -0.03 0.01 0.07 0.03 0.04 0.01 -0.04 -0.04 -0.01 -0.04 -0.03 -0.56 0.29 0.58 -0.07 -0.10 -0.14 0.01 0.02 -0.05 0.04 0.01 -0.03 -0.01 0.04 -0.15 0.00 -0.00 -0.01 -0.08 0.17 0.13 0.01 -0.01 -0.06 -0.01 0.00 -0.04 -0.01 0.07 -0.01 0.03 -0.05 -0.04 0.04 -0.02 -0.01 0.07 -0.04 -0.02 -0.01 0.01 0.01 -0.03 -0.00 0.03 0.06 0.02 0.04 0.25 0.07 0.10 0.01 -0.01 0.02 -0.01 -0.02 0.01 0.01 -0.01 0.02 -0.06 -0.00 -0.03 -0.10 -0.02 -0.03 -0.07 -0.04 -0.03 0.00 0.02 0.04 -0.05 0.07 0.07 -0.00 0.01 0.01 -0.00 0.02 0.02 -0.01 -0.00 -0.02 -0.19 0.05 0.20 0.01 -0.00 -0.02 0.01 0.03 0.14 -0.01 0.10 -0.12 -0.01 0.02 -0.06 0.07 0.01 0.01 0.05 0.02 -0.00 0.02 0.05 0.17 0.08 -0.01 0.15 0.09 -0.04 -0.01 -0.05 0.09 0.16 -0.01 -0.01 -0.04 0.34 0.36 0.48 0.00 -0.02 -0.00 0.01 0.04 0.05 0.03 -0.02 0.04 0.08 -0.20 -0.12 -0.09 0.06 -0.05 -0.05 0.04 -0.02 -0.05 0.07 0.04 -0.01 0.07 -0.06 0.01 0.09 -0.08 -0.02 0.05 -0.05 -0.01 -0.16 -0.09 -0.07 -0.26 -0.08 -0.03 -0.13 0.02 0.01 0.04 -0.14 0.00 0.01 0.00 0.07 -0.02 -0.07 0.00 0.01 0.01 -0.05 0.01 -0.04 0.01 0.11 -0.08 -0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.05 -0.06 0.00 -0.05 -0.03 0.01 0.01 -0.02 -0.04 -0.05 -0.01 -0.04 -0.06 0.40 0.43 0.60 0.00 0.02 0.01 -0.08 0.09 0.30 -0.02 0.00 -0.02 -0.02 0.11 0.07 0.05 -0.03 0.02 0.02 -0.01 0.00 0.03 -0.03 -0.02 0.01 -0.03 0.03 -0.12 -0.13 0.13 0.00 -0.03 0.04 0.00 0.05 0.02 0.06 0.08 0.00 0.03 0.03 -0.04 -0.06 0.10 -0.17 0.00 0.01 -0.02 -0.06 0.01 0.06 0.02 0.02 -0.01 -0.07 0.01 0.03 -0.01 -0.00 0.01 -0.03 -0.03 -0.02 0.03 -0.03 -0.00 -0.10 0.17 0.12 -0.06 0.04 0.02 -0.06 0.06 0.01 0.01 -0.02 0.02 -0.06 0.07 0.02 -0.01 -0.00 0.01 -0.05 -0.07 -0.08 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.05 -0.08 -0.07 0.21 0.62 0.56 0.05 0.01 0.06 0.02 0.09 0.05 0.03 -0.01 -0.11 0.05 0.04 0.02 0.05 0.10 -0.08 -0.02 -0.12 0.07 0.00 -0.04 -0.07 0.03 -0.19 -0.10 0.04 -0.02 0.05 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.08 -0.04 0.10 0.05 0.04 0.03 -0.13 0.03 0.01 0.01 -0.03 -0.01 -0.02 0.02 -0.03 0.04 0.02 0.05 -0.08 -0.02 -0.16 -0.12 0.06 -0.02 -0.11 0.03 -0.09 -0.04 -0.12 0.18 -0.17 0.12 -0.05 0.01 -0.02 -0.00 -0.04 -0.09 -0.09 0.00 0.02 0.00 -0.05 -0.00 0.06 0.01 0.07 0.05 -0.08 -0.25 -0.24 0.13 -0.09 0.04 0.11 -0.09 0.03 0.10 -0.08 0.04 -0.02 0.01 -0.03 0.05 0.01 0.02 -0.01 0.11 -0.04 -0.06 -0.05 -0.04 0.62 -0.20 -0.31 -0.08 -0.05 -0.08 0.00 0.01 0.02 0.00 0.01 -0.01 -0.05 -0.05 0.07 0.06 0.03 0.02 -0.13 -0.20 0.14 0.02 -0.08 -0.02 -0.02 -0.00 -0.03 0.04 -0.01 0.01 -0.14 0.05 -0.11 -0.09 -0.20 0.08 -0.02 -0.17 0.02 -0.06 -0.09 0.16 -0.15 -0.09 0.03 0.01 -0.10 -0.05 0.00 -0.13 -0.08 0.22 0.20 -0.02 0.38 0.32 -0.21 -0.02 -0.03 -0.01 0.06 0.05 0.07 -0.10 0.06 -0.07 -0.06 0.12 -0.02 -0.00 0.06 -0.05 -0.00 0.01 0.01 -0.02 -0.01 0.04 -0.02 0.00 0.03 -0.08 0.06 0.06 0.41 0.03 -0.12 -0.05 0.03 -0.05 0.12 0.18 0.06 0.00 0.01 -0.02 -0.08 -0.08 0.11 0.10 0.05 0.03 0.19 0.01 -0.02 -0.02 0.07 0.02 -0.04 0.00 -0.04 0.03 -0.01 0.00 -0.26 0.11 -0.19 0.14 -0.01 -0.02 0.19 -0.07 -0.04 -0.12 -0.15 0.24 0.04 0.04 -0.09 -0.03 0.04 0.02 0.02 0.08 0.08 -0.07 -0.08 0.01 -0.00 -0.08 -0.14 -0.03 -0.04 -0.01 0.07 0.05 0.08 -0.05 0.04 -0.02 0.07 0.08 0.11 -0.01 0.03 -0.03 0.05 0.00 0.01 -0.09 -0.11 0.12 0.02 -0.01 0.03 -0.09 0.05 0.03 0.63 -0.01 -0.23 -0.07 0.01 -0.10 -0.02 -0.08 -0.01 0.00 0.00 0.00 0.01 -0.04 0.00 0.03 0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.15 -0.07 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.02 -0.02 -0.01 0.03 -0.04 -0.03 -0.01 -0.02 0.01 -0.00 0.03 -0.05 0.03 0.01 -0.01 0.00 0.16 0.14 -0.02 -0.00 0.02 0.01 -0.01 -0.04 0.00 -0.01 -0.00 0.04 0.01 0.01 -0.00 0.01 0.00 0.01 0.01 0.02 0.01 0.00 0.01 -0.08 -0.05 0.04 0.69 0.47 -0.38 -0.07 0.02 0.03 0.01 0.04 -0.01 0.09 -0.08 -0.06 -0.06 0.08 0.11 0.04 0.02 -0.03 0.00 0.00 -0.00 -0.02 -0.04 0.03 0.03 0.02 0.03 -0.03 0.06 -0.05 0.03 -0.04 0.09 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.04 0.00 -0.05 0.03 -0.03 0.03 0.01 -0.07 0.06 -0.01 -0.05 0.03 0.03 -0.00 0.02 0.03 0.00 0.03 -0.14 -0.11 -0.16 0.01 0.01 -0.08 -0.38 0.02 0.81 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.02 -0.02 -0.02 0.04 -0.02 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.04 0.04 -0.05 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.04 0.01 -0.02 -0.03 0.01 -0.01 -0.20 0.07 -0.16 -0.01 -0.03 0.03 0.13 0.51 -0.25 -0.33 -0.23 -0.32 0.01 0.00 0.00 0.01 -0.01 0.03 0.09 -0.09 0.18 0.02 0.00 -0.01 0.13 0.09 0.24 0.01 -0.01 0.00 0.03 -0.03 -0.01 0.03 0.24 -0.08 -0.02 0.03 -0.03 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.05 0.02 -0.00 -0.02 -0.21 0.04 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.04 0.03 -0.06 0.06 -0.02 -0.04 -0.03 -0.00 0.01 0.28 -0.17 -0.12 0.03 -0.01 0.05 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.02 0.22 -0.04 -0.12 -0.07 -0.13 -0.02 0.02 0.01 0.01 -0.13 0.08 0.06 -0.19 0.13 0.04 -0.01 0.02 -0.33 0.15 -0.21 -0.01 0.01 -0.00 -0.02 0.04 0.02 -0.14 -0.17 0.30 0.02 -0.06 0.05 0.01 -0.00 -0.01 -0.14 0.10 0.05 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.02 -0.02 0.00 -0.26 0.03 0.03 0.00 -0.00 -0.01 0.06 0.18 0.08 0.08 -0.03 -0.18 -0.01 0.00 -0.01 0.16 -0.02 0.14 -0.01 0.21 -0.01 0.03 -0.02 -0.02 -0.19 0.34 0.12 -0.13 -0.03 -0.21 0.04 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.06 -0.04 -0.04 -0.03 -0.04 -0.01 -0.00 -0.02 -0.08 0.39 -0.46 0.01 -0.05 -0.00 0.01 -0.00 0.00 -0.05 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.05 0.02 0.00 0.01 -0.04 0.02 0.03 0.55 -0.37 -0.17 0.01 0.00 -0.02 -0.06 -0.06 0.04 0.01 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.05 0.01 0.03 -0.01 -0.03 -0.01 -0.02 0.01 0.22 -0.00 0.12 -0.12 0.12 0.08 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.02 -0.00 -0.04 -0.05 -0.05 0.13 0.00 0.01 -0.01 -0.02 -0.12 0.05 -0.00 0.07 0.15 -0.01 0.04 0.00 -0.02 -0.16 -0.01 0.00 -0.10 -0.03 -0.02 0.00 -0.02 0.25 -0.05 0.23 0.01 0.00 0.00 -0.02 0.02 0.03 0.13 0.13 -0.26 0.02 -0.06 0.03 0.01 0.00 0.00 -0.11 0.07 0.03 -0.00 0.00 0.00 -0.04 -0.06 0.00 0.02 -0.02 -0.01 -0.01 0.11 0.10 -0.00 0.01 0.01 -0.08 -0.04 -0.07 -0.01 0.01 0.03 -0.02 0.01 -0.04 0.31 -0.14 0.41 -0.22 0.41 0.08 -0.02 -0.03 0.03 0.21 0.16 -0.03 -0.04 -0.07 -0.20 0.07 0.00 -0.01 -0.00 -0.03 0.04 0.17 0.19 -0.21 0.03 -0.17 -0.32 -0.01 0.01 0.01 -0.01 -0.06 0.00 -0.09 0.42 -0.21 0.01 0.02 0.02 -0.04 -0.04 -0.13 -0.00 0.00 0.00 0.00 0.03 0.00 -0.04 -0.03 0.10 0.00 -0.03 0.02 0.00 0.00 0.00 -0.05 0.03 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.04 -0.01 -0.01 0.54 -0.04 0.00 0.01 -0.00 -0.01 0.01 -0.22 -0.04 -0.13 0.03 0.18 0.01 0.01 -0.01 0.11 -0.03 0.11 -0.11 0.07 0.06 0.00 -0.01 -0.00 -0.01 0.15 0.03 -0.05 -0.03 -0.11 0.02 0.01 -0.01 -0.00 -0.00 -0.01 -0.06 -0.01 0.06 -0.01 0.02 0.04 0.01 -0.03 -0.00 0.02 0.13 0.03 0.06 0.01 0.14 0.00 0.02 -0.00 0.08 -0.03 0.02 -0.00 0.01 -0.00 -0.03 0.08 0.05 0.12 -0.13 -0.14 0.07 -0.06 0.06 -0.01 -0.00 0.00 0.08 -0.05 -0.02 0.00 -0.01 0.00 0.08 0.10 -0.01 0.00 -0.00 -0.01 -0.11 0.09 0.06 0.00 0.00 0.00 -0.11 -0.28 -0.15 -0.18 0.04 0.18 0.01 -0.00 0.04 -0.06 0.16 -0.28 0.24 -0.13 -0.10 -0.01 -0.04 0.00 0.18 0.46 0.02 -0.30 -0.05 -0.32 -0.09 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.09 -0.17 0.05 0.04 0.07 0.05 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.02 -0.01 0.05 0.08 -0.05 -0.03 0.05 0.02 0.00 0.05 -0.02 0.02 -0.00 0.02 0.00 -0.09 -0.08 -0.02 -0.05 0.01 0.41 0.62 0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.01 0.06 -0.06 -0.00 -0.05 -0.01 -0.01 -0.02 0.09 -0.03 0.09 -0.07 0.10 0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 0.03 0.01 0.04 -0.43 0.13 -0.32 0.01 -0.00 0.01 0.06 -0.03 -0.04 0.03 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.04 0.03 -0.09 0.11 -0.17 -0.02 -0.02 -0.02 0.12 0.02 0.22 -0.00 0.01 -0.00 -0.02 0.03 0.02 -0.02 0.25 -0.07 0.02 -0.05 0.03 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.02 0.02 -0.01 -0.03 0.01 0.03 0.21 -0.16 -0.11 -0.00 -0.01 0.01 0.06 0.49 0.15 0.21 -0.09 -0.46 0.01 0.00 0.02 -0.04 0.09 -0.15 0.07 -0.11 -0.02 -0.00 -0.03 0.00 0.12 0.26 0.01 -0.12 -0.05 -0.20 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.11 0.06 -0.01 0.06 0.13 0.01 0.02 0.09 -0.00 0.00 -0.01 0.03 -0.00 0.06 0.01 -0.02 -0.02 0.07 -0.06 0.01 -0.01 -0.00 0.00 0.08 0.04 -0.06 -0.37 0.64 0.37 -0.09 -0.06 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.04 -0.05 0.02 0.01 -0.00 -0.01 -0.04 0.04 0.03 0.00 0.01 -0.02 0.23 -0.23 0.17 -0.18 0.04 0.13 -0.00 0.00 0.01 0.01 0.03 -0.04 0.04 -0.00 -0.02 0.01 -0.02 -0.00 -0.01 0.09 0.02 0.07 -0.05 -0.09 0.04 -0.00 0.00 0.01 -0.00 0.01 0.05 0.03 -0.06 -0.17 0.02 0.15 -0.04 0.02 -0.13 0.01 0.01 0.02 -0.10 -0.20 -0.21 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.02 -0.00 -0.08 -0.31 -0.01 -0.09 0.14 0.11 -0.01 0.15 -0.07 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.07 0.06 -0.04 -0.01 0.01 -0.01 0.06 0.04 0.02 -0.02 -0.01 -0.01 -0.16 0.07 -0.14 0.56 -0.00 0.48 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.06 -0.08 0.05 0.01 -0.02 0.00 -0.02 0.09 0.03 -0.16 0.02 0.00 -0.04 0.01 -0.02 -0.01 0.01 -0.00 -0.06 -0.10 0.08 0.38 -0.05 -0.33 -0.01 -0.07 -0.10 0.13 0.29 0.34 0.09 0.20 0.23 -0.01 -0.00 0.00 0.06 -0.05 0.03 -0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.04 0.12 0.01 0.03 0.18 -0.07 -0.01 -0.01 -0.02 0.03 0.02 0.02 0.01 0.00 -0.00 -0.01 -0.04 -0.02 -0.01 -0.02 -0.00 -0.07 0.05 0.05 -0.00 -0.00 -0.00 -0.00 0.08 0.01 0.17 -0.01 0.08 -0.02 -0.02 -0.01 0.09 -0.03 0.07 0.20 0.27 -0.15 0.01 -0.00 0.00 -0.03 -0.05 0.01 -0.18 0.06 0.10 -0.11 -0.08 0.20 0.01 -0.01 -0.00 0.02 0.05 -0.03 -0.18 0.02 0.16 0.03 -0.04 0.12 0.01 0.03 0.04 -0.02 -0.01 -0.04 -0.02 0.01 -0.01 0.00 0.07 0.10 -0.02 -0.00 0.01 0.20 -0.12 -0.23 0.15 -0.20 -0.19 -0.22 0.17 -0.14 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.05 0.03 -0.00 0.00 -0.00 0.06 0.01 0.01 -0.01 0.01 -0.02 0.47 -0.06 0.45 -0.02 0.02 0.10 0.01 -0.00 -0.00 -0.01 -0.03 0.03 0.02 0.04 -0.02 0.02 -0.01 0.01 -0.04 0.06 0.04 -0.33 0.08 0.08 0.02 -0.01 0.04 0.01 -0.02 -0.01 0.05 0.09 -0.06 -0.40 0.06 0.38 0.02 -0.11 -0.09 0.16 0.32 0.42 -0.07 -0.04 -0.15 0.02 0.00 -0.01 -0.05 0.04 -0.04 0.00 -0.01 0.00 -0.05 0.13 0.09 -0.04 0.01 0.07 0.16 0.03 0.04 -0.01 -0.01 -0.02 0.01 0.04 0.04 0.01 0.01 -0.01 -0.03 -0.06 -0.01 -0.00 0.01 0.01 0.15 -0.03 -0.01 0.01 0.00 0.01 -0.10 -0.04 -0.11 -0.20 0.00 -0.15 -0.01 -0.01 -0.01 0.10 0.00 0.03 0.00 0.09 -0.02 -0.00 0.00 -0.01 0.00 -0.07 -0.02 -0.03 0.03 0.06 -0.15 -0.10 0.27 -0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.02 -0.00 0.16 0.17 0.11 0.27 0.29 -0.03 -0.06 -0.05 -0.01 0.00 0.00 -0.03 0.02 -0.00 0.00 0.02 -0.00 0.06 -0.04 -0.07 0.09 -0.15 -0.09 -0.20 -0.26 0.07 -0.01 -0.01 -0.01 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.11 0.02 0.12 0.20 -0.00 0.18 -0.02 -0.01 0.00 0.10 0.08 -0.07 0.04 0.03 -0.04 -0.02 0.01 0.01 -0.02 0.03 0.01 0.60 -0.19 -0.26 0.02 0.00 -0.03 0.01 -0.02 -0.02 -0.04 0.05 0.03 -0.31 0.06 0.34 -0.03 0.08 0.00 -0.06 -0.09 -0.15 0.16 0.53 0.39 0.01 -0.00 -0.00 -0.04 0.04 -0.01 0.01 0.00 -0.00 -0.03 -0.09 0.00 -0.01 -0.02 0.02 -0.05 -0.03 -0.01 -0.00 0.00 0.01 0.02 -0.04 -0.03 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.01 0.12 -0.02 -0.00 -0.00 -0.01 0.00 -0.08 0.12 -0.06 0.15 -0.02 0.03 -0.01 -0.00 0.01 -0.01 -0.02 0.04 0.27 0.21 -0.18 0.00 0.01 0.00 -0.03 -0.05 0.00 0.08 -0.01 -0.00 0.09 0.06 -0.16 0.00 -0.00 -0.01 -0.03 -0.00 0.03 -0.02 0.01 0.04 0.04 -0.25 -0.19 -0.05 -0.20 -0.15 0.09 0.19 0.21 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.05 0.03 0.06 0.03 -0.05 -0.04 0.21 0.13 0.02 0.02 0.01 -0.01 -0.05 0.12 0.08 0.01 0.01 -0.02 0.01 0.05 0.04 0.00 -0.00 -0.01 -0.05 -0.01 -0.03 -0.01 -0.01 -0.02 0.16 0.02 0.16 0.11 0.00 0.11 0.00 0.01 0.00 -0.00 0.02 -0.02 -0.20 -0.18 0.14 -0.02 -0.01 0.00 0.01 0.08 0.01 0.28 -0.10 -0.15 -0.34 -0.17 0.45 -0.00 0.00 0.01 0.04 0.01 -0.04 0.02 -0.01 -0.04 0.02 -0.12 -0.08 -0.09 -0.21 -0.24 -0.15 -0.26 -0.30 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.05 0.01 -0.02 -0.01 0.13 0.03 0.03 0.01 0.01 0.00 0.01 0.03 0.03 0.00 0.00 -0.00 0.00 0.03 0.02 -0.01 0.00 0.01 0.10 0.05 0.07 -0.00 0.00 -0.01 0.08 -0.04 0.07 0.00 0.01 0.05 -0.02 -0.01 0.02 -0.08 -0.01 -0.02 0.55 0.36 -0.34 -0.01 0.01 0.00 -0.01 -0.07 -0.01 0.14 -0.03 -0.03 -0.11 -0.05 0.14 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.09 0.00 -0.22 0.03 0.10 0.08 0.01 0.02 0.03 -0.01 -0.00 -0.00 -0.00 0.02 0.03 -0.01 -0.01 -0.00 -0.23 0.28 0.30 0.02 -0.02 -0.03 0.45 -0.18 0.23 -0.01 -0.00 0.01 0.01 -0.05 -0.04 -0.00 0.00 0.02 -0.00 -0.03 -0.04 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.30 -0.01 0.28 0.14 0.01 0.19 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.01 0.01 -0.01 0.07 -0.09 -0.05 -0.10 0.06 0.10 0.20 0.11 -0.28 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.09 -0.36 0.02 0.08 0.06 -0.01 -0.03 -0.03 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.08 -0.34 -0.00 0.01 -0.02 -0.01 0.16 0.52 -0.20 -0.01 -0.00 0.01 0.01 -0.05 -0.04 -0.01 0.00 0.03 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.02 0.00 0.06 -0.06 0.04 -0.22 0.02 -0.15 -0.01 0.00 0.00 0.02 0.03 -0.02 0.00 -0.01 -0.00 -0.01 -0.02 0.01 -0.04 0.11 0.04 0.29 -0.12 -0.16 0.21 0.12 -0.29 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.31 0.54 -0.23 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.25 -0.44 0.15 0.01 -0.01 -0.01 -0.09 -0.24 0.09 0.00 0.00 -0.00 -0.01 0.03 0.02 0.01 -0.02 -0.00 0.13 0.13 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.13 -0.07 0.10 -0.19 0.02 -0.11 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.04 -0.01 -0.07 0.03 0.04 -0.22 -0.08 0.17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.24 0.55 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 0.07 0.56 0.08 -0.00 -0.00 -0.00 -0.05 0.44 -0.24 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.06 0.07 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.03 -0.00 0.08 -0.01 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.05 0.02 0.06 -0.02 -0.02 -0.07 -0.04 0.07 -0.00 -0.01 -0.00 0.01 0.05 -0.02 0.03 0.02 0.04 -0.01 -0.02 -0.07 0.00 0.28 -0.23 -0.05 0.19 -0.18 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.00 -0.01 -0.00 0.01 -0.06 -0.01 -0.00 0.02 -0.02 0.01 -0.29 0.12 0.02 0.01 0.01 0.01 -0.05 -0.13 -0.08 0.02 -0.02 0.01 -0.20 0.05 0.04 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 0.02 0.03 -0.03 0.01 -0.27 0.09 -0.34 -0.24 0.45 0.15 0.01 0.01 0.01 -0.06 -0.17 -0.00 -0.08 -0.03 -0.21 -0.17 0.05 -0.09 0.01 0.02 0.00 -0.01 -0.22 0.06 -0.19 -0.10 -0.14 -0.01 -0.01 -0.09 -0.00 0.09 -0.08 0.06 -0.21 0.21 0.01 -0.02 0.04 -0.29 0.03 -0.31 0.00 -0.00 0.00 0.03 0.04 -0.00 0.19 0.33 -0.32 -0.06 -0.01 -0.01 0.01 -0.01 0.00 -0.09 0.04 0.01 0.01 0.01 0.01 -0.05 -0.14 -0.09 -0.02 0.02 -0.01 0.22 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.07 -0.01 0.07 0.05 -0.12 -0.03 0.01 0.01 0.02 -0.06 -0.23 -0.01 -0.14 -0.03 -0.29 -0.19 0.06 -0.10 -0.00 -0.00 -0.00 -0.01 0.04 -0.01 0.06 0.02 0.01 -0.02 -0.03 -0.12 -0.01 0.10 -0.10 0.05 -0.18 0.17 -0.01 0.02 -0.04 0.30 -0.02 0.31 0.00 -0.00 0.01 0.04 0.06 0.00 -0.20 -0.33 0.34 -0.10 -0.03 0.00 0.01 -0.01 0.01 -0.11 0.04 0.01 0.02 0.01 0.02 -0.08 -0.22 -0.13 -0.01 0.01 -0.01 0.19 -0.05 -0.03 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.05 -0.01 -0.04 -0.01 0.01 -0.00 0.12 -0.03 0.14 0.10 -0.21 -0.06 0.01 0.01 0.01 -0.07 -0.19 -0.00 -0.09 -0.03 -0.22 -0.28 0.09 -0.15 0.00 0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.02 -0.03 0.01 0.03 0.04 -0.00 0.30 -0.25 0.02 -0.08 0.08 0.00 -0.00 0.00 -0.03 0.00 -0.03 -0.00 0.00 0.00 0.02 -0.02 -0.03 0.02 0.02 -0.04 0.03 -0.02 0.01 0.02 -0.03 0.01 -0.30 0.12 0.02 0.02 0.01 0.01 -0.06 -0.17 -0.10 -0.01 0.01 -0.00 0.09 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.03 -0.02 0.05 0.05 -0.01 -0.03 -0.02 -0.03 -0.03 0.14 0.45 0.01 0.22 0.07 0.56 -0.23 0.07 -0.11 0.01 0.03 0.01 -0.02 -0.29 0.08 -0.25 -0.13 -0.21 0.01 0.01 0.09 0.01 0.10 -0.06 0.09 -0.28 0.30 -0.00 0.01 -0.01 0.11 -0.00 0.12 -0.00 0.00 -0.01 -0.04 -0.04 0.01 -0.07 -0.14 0.13 0.07 0.03 0.00 0.00 -0.01 0.00 -0.09 0.04 0.01 -0.02 -0.01 -0.02 0.08 0.23 0.14 -0.02 0.02 -0.01 0.32 -0.08 -0.05 -0.00 0.00 0.00 0.01 -0.05 -0.00 0.02 -0.00 -0.04 0.02 -0.02 0.01 -0.16 0.05 -0.19 -0.15 0.27 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.31 -0.10 0.16 -0.03 -0.04 -0.01 0.00 0.43 -0.10 0.43 0.19 0.28 0.01 0.01 0.07 0.00 0.27 -0.19 0.04 -0.17 0.15 -0.00 -0.01 0.01 -0.07 -0.01 -0.08 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.04 0.11 -0.08 0.06 0.03 -0.00 0.01 -0.02 0.01 -0.25 0.10 0.02 -0.02 -0.01 -0.01 0.07 0.20 0.12 -0.01 0.01 -0.01 0.17 -0.04 -0.03 -0.00 0.00 0.00 0.01 -0.03 0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.05 -0.01 0.05 0.04 -0.08 -0.03 0.00 0.00 0.01 -0.02 -0.08 -0.00 -0.05 -0.01 -0.10 0.27 -0.09 0.14 0.02 0.02 0.01 0.00 -0.24 0.05 -0.25 -0.11 -0.15 0.01 0.00 0.06 0.00 0.31 -0.23 -0.08 0.25 -0.26 0.00 0.00 -0.01 0.04 0.00 0.05 0.00 -0.00 -0.00 -0.04 -0.03 0.02 -0.03 -0.06 0.05 0.04 0.03 -0.00 0.02 -0.03 0.01 -0.29 0.12 0.02 -0.02 -0.01 -0.01 0.06 0.17 0.10 0.02 -0.02 0.01 -0.28 0.06 0.04 0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.03 0.01 0.03 -0.02 0.02 -0.01 0.19 -0.05 0.21 0.17 -0.30 -0.10 0.00 0.01 0.01 -0.03 -0.09 -0.00 -0.05 -0.01 -0.11 0.23 -0.08 0.12 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.01 -0.00 0.03 -0.04 0.01 0.00 -0.00 0.00 0.01 -0.09 0.05 -0.00 -0.00 -0.00 0.03 0.00 0.04 0.01 0.00 -0.00 -0.07 -0.01 0.07 -0.02 -0.03 0.03 -0.08 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.06 0.00 0.00 0.04 -0.05 -0.03 -0.07 0.67 0.03 -0.52 0.10 0.47 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.15 0.18 0.69 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.01 -0.03 -0.25 -0.25 0.07 -0.01 -0.01 0.02 0.45 0.21 -0.02 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.06 -0.13 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 -0.20 0.04 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.21 0.21 -0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.00 0.02 0.53 -0.08 -0.52 -0.01 -0.01 0.02 0.50 -0.08 0.23 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 0.11 -0.05 -0.06 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.02 -0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.63 0.30 -0.20 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.01 -0.02 0.45 -0.13 0.49 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 0.00 -0.03 -0.00 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.06 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.56 0.25 -0.22 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.07 -0.45 0.12 -0.52 0.01 0.00 0.01 0.07 -0.13 -0.21 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.02 0.00 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.02 0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.18 0.07 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.03 -0.04 -0.15 0.02 -0.16 -0.02 -0.00 -0.02 -0.24 0.39 0.83 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.03 0.02 0.10 -0.02 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.03 0.02 -0.19 0.03 0.05 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 -0.06 -0.03 0.04 -0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.04 -0.00 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.06 0.89 0.38 0.00 -0.01 0.00 0.02 0.00 0.01 -0.02 0.10 -0.04 -0.00 -0.00 0.00 0.04 -0.01 -0.01 0.55 -0.03 -0.21 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.01 -0.04 -0.02 0.03 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.01 -0.01 -0.04 0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.05 -0.03 0.31 0.02 0.50 0.01 0.03 -0.01 -0.01 0.01 -0.04 -0.10 -0.49 0.12 0.00 0.06 0.03 0.00 -0.01 0.00 0.02 0.00 0.01 -0.02 0.10 -0.04 -0.01 -0.00 0.00 0.10 -0.02 -0.03 0.61 -0.03 -0.23 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 0.01 0.05 0.02 -0.03 -0.07 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 0.01 -0.01 -0.03 0.04 0.00 0.01 -0.00 -0.02 0.00 0.01 -0.01 -0.11 0.02 0.00 0.00 0.00 -0.00 0.02 0.01 -0.03 0.00 -0.04 -0.01 -0.04 0.01 0.02 -0.02 0.05 0.14 0.68 -0.17 0.00 0.06 0.03 -0.00 0.01 -0.00 -0.02 -0.00 -0.01 0.02 -0.11 0.04 -0.01 -0.00 0.00 0.35 -0.05 -0.09 -0.36 0.01 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.06 0.01 0.04 0.01 -0.01 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.02 0.17 -0.03 -0.02 0.00 -0.04 0.01 -0.04 -0.04 0.37 0.03 0.61 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.07 0.35 -0.09 0.01 0.12 0.05 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.02 0.09 -0.04 -0.01 -0.00 0.00 0.85 -0.13 -0.22 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.07 -0.01 -0.05 -0.00 0.00 0.01 -0.05 0.01 0.01 -0.04 -0.05 0.06 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.12 0.02 0.01 0.00 0.02 0.01 -0.00 0.01 -0.16 -0.02 -0.27 0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.04 -0.20 0.05 0.01 0.14 0.06 0.01 -0.05 0.02 0.07 -0.01 0.06 -0.18 0.82 -0.35 0.00 0.00 -0.00 -0.07 0.01 0.02 -0.15 0.00 0.06 0.01 0.00 0.01 0.03 0.04 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.22 -0.03 -0.15 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.08 -0.02 0.08 0.02 0.19 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.07 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.03 -0.12 0.05 0.00 0.00 -0.00 0.08 -0.01 -0.02 0.18 -0.01 -0.07 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.04 -0.01 0.03 0.09 0.01 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.05 -0.00 -0.14 -0.05 0.13 0.10 0.91 -0.13 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.09 -0.01 -0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.04 0.16 -0.07 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.00 0.02 -0.03 -0.00 -0.03 -0.07 -0.07 0.04 -0.00 -0.00 -0.00 0.02 -0.01 0.01 0.60 0.10 0.41 -0.01 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 -0.03 -0.43 -0.08 0.42 -0.01 -0.18 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.10 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.02 -0.05 0.22 -0.10 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.02 -0.04 -0.04 0.01 0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.47 0.08 0.32 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.03 -0.01 0.03 0.54 0.10 -0.53 -0.00 0.11 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.06 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.04 0.04 -0.05 0.04 -0.02 0.77 -0.52 0.34 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.03 0.00 -0.00 0.00 -0.03 -0.00 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.09 0.09 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.20 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.04 -0.03 -0.25 0.73 0.44 0.04 -0.02 0.04 0.01 -0.00 0.02 -0.09 0.05 -0.26 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.16 -0.02 -0.13 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 0.00 -0.00 -0.00 0.00 0.06 0.07 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 -0.04 -0.39 0.45 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.12 0.71 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.18 0.03 0.15 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.04 -0.11 0.10 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.03 0.03 0.05 0.43 -0.50 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.11 0.32 0.20 0.02 -0.01 0.03 -0.01 0.01 -0.03 0.18 -0.09 0.52 -0.01 -0.04 -0.00 0.00 0.00 0.00 -0.05 -0.00 -0.04 0.72 0.10 0.59 -0.00 -0.08 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 0.01 0.00 0.00 -0.00 -0.05 -0.06 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.21 0.24 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.04 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.04 0.04 0.25 0.68 -0.64 -0.00 0.00 -0.00 0.05 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.05 0.15 0.09 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.08 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.07 0.01 0.06 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.04 0.02 0.58 0.65 -0.45 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 0.00 0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 298.150 1.00000 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 1847.88800 3368.83865 3835.99011 0.99999 0.00407 9.2E-4 -0.00403 0.9992 -0.03985 -0.00109 0.03985 0.99921 asymmetric 1 0.04687 0.02571 0.02258 0.97665 0.53572 0.47048 611358.5 50.23 55.74 59.34 77.47 100.59 116.90 119.22 152.68 163.37 239.89 253.31 265.13 272.06 304.93 317.50 340.44 344.29 352.16 373.43 383.36 401.98 408.10 428.87 436.94 457.62 467.86 490.60 530.59 558.02 617.72 636.33 670.53 684.22 759.62 770.18 817.38 869.31 982.91 1024.22 1040.23 1049.74 1092.72 1116.03 1208.37 1248.88 1312.18 1363.27 1513.41 1953.33 2290.65 2308.45 2310.28 2312.83 2326.42 2337.76 2343.66 2409.16 2455.20 2538.79 3516.23 3719.68 4213.28 4688.98 4739.68 4787.09 4843.96 4957.25 4981.66 5017.13 5050.50 5107.07 5496.38 5502.38 5505.82 5506.62 5509.36 5511.08 5518.51 0.232854 0.254978 0.255922 0.183086 -688.538176 -688.516052 -688.515108 -688.587944 160.001 75.727 153.297 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.546 158.224 69.765 80.574 1 0.594 1.983 5.529 2 0.594 1.981 5.322 3 0.594 1.981 5.198 4 0.596 1.976 4.671 5 0.598 1.968 4.156 6 0.600 1.962 3.860 7 0.600 1.961 3.822 8 0.605 1.944 3.339 9 0.607 1.938 3.207 10 0.624 1.883 2.472 11 0.628 1.872 2.370 12 0.631 1.861 2.285 13 0.633 1.855 2.237 14 0.643 1.823 2.027 15 0.647 1.810 1.954 16 0.656 1.785 1.828 17 0.657 1.780 1.808 18 0.660 1.771 1.768 19 0.668 1.747 1.665 20 0.672 1.735 1.619 21 0.680 1.712 1.537 22 0.682 1.704 1.512 23 0.691 1.677 1.428 24 0.695 1.667 1.397 25 0.704 1.639 1.320 26 0.709 1.625 1.284 27 0.721 1.594 1.208 28 0.741 1.536 1.085 29 0.756 1.496 1.008 30 0.791 1.406 0.861 31 0.802 1.378 0.819 32 0.823 1.325 0.749 33 0.832 1.304 0.722 34 0.883 1.188 0.592 35 0.890 1.172 0.575 36 0.924 1.100 0.508 37 0.963 1.023 0.442 0.611348e-84 -84.213712 -193.909237 0.779236e+23 22.891669 52.710016 0.426854e-98 -98.369720 -226.504651 1 0.592899e+01 0.772981 1.779854 2 0.534130e+01 0.727647 1.675469 3 0.501624e+01 0.700378 1.612681 4 0.383774e+01 0.584076 1.344885 5 0.295003e+01 0.469826 1.081815 6 0.253423e+01 0.403845 0.929888 7 0.248426e+01 0.395197 0.909975 8 0.193165e+01 0.285928 0.658373 9 0.180232e+01 0.255832 0.589076 10 0.120996e+01 0.082772 0.190589 11 0.114233e+01 0.057793 0.133073 12 0.108832e+01 0.036757 0.084635 13 0.105878e+01 0.024804 0.057113 14 0.936425e+00 -0.028527 -0.065686 15 0.896112e+00 -0.047638 -0.109690 16 0.829946e+00 -0.080950 -0.186395 17 0.819668e+00 -0.086362 -0.198855 18 0.799361e+00 -0.097257 -0.223943 19 0.748520e+00 -0.125797 -0.289657 20 0.726637e+00 -0.138682 -0.319328 21 0.688375e+00 -0.162175 -0.373421 22 0.676514e+00 -0.169723 -0.390802 23 0.638685e+00 -0.194713 -0.448343 24 0.624921e+00 -0.204175 -0.470129 25 0.591714e+00 -0.227888 -0.524732 26 0.576287e+00 -0.239362 -0.551150 27 0.544217e+00 -0.264228 -0.608406 28 0.494091e+00 -0.306193 -0.705035 29 0.463613e+00 -0.333844 -0.768705 30 0.406038e+00 -0.391433 -0.901308 31 0.390162e+00 -0.408755 -0.941193 32 0.363136e+00 -0.439931 -1.012978 33 0.353020e+00 -0.452200 -1.041229 34 0.303490e+00 -0.517855 -1.192406 35 0.297287e+00 -0.526825 -1.213058 36 0.271413e+00 -0.566370 -1.304115 37 0.246068e+00 -0.608945 -1.402149 0.544077e+09 8.735661 20.114602 1 0.645004e+01 0.809562 1.864086 2 0.586465e+01 0.768242 1.768943 3 0.554110e+01 0.743596 1.712193 4 0.437018e+01 0.640499 1.474804 5 0.349210e+01 0.543087 1.250504 6 0.308308e+01 0.488985 1.125929 7 0.303408e+01 0.482027 1.109908 8 0.249531e+01 0.397124 0.914412 9 0.237039e+01 0.374820 0.863055 10 0.180920e+01 0.257487 0.592886 11 0.174697e+01 0.242285 0.557881 12 0.169768e+01 0.229856 0.529264 13 0.167090e+01 0.222950 0.513362 14 0.156155e+01 0.193556 0.445680 15 0.152617e+01 0.183602 0.422759 16 0.146892e+01 0.166999 0.384529 17 0.146013e+01 0.164393 0.378528 18 0.144286e+01 0.159223 0.366625 19 0.140016e+01 0.146177 0.336584 20 0.138204e+01 0.140522 0.323564 21 0.135080e+01 0.130591 0.300697 22 0.134123e+01 0.127504 0.293588 23 0.131112e+01 0.117643 0.270883 24 0.130033e+01 0.114053 0.262617 25 0.127468e+01 0.105400 0.242693 26 0.126296e+01 0.101389 0.233457 27 0.123903e+01 0.093084 0.214333 28 0.120294e+01 0.080244 0.184770 29 0.118186e+01 0.072567 0.167092 30 0.114410e+01 0.058465 0.134620 31 0.113421e+01 0.054695 0.125939 32 0.111795e+01 0.048424 0.111501 33 0.111206e+01 0.046130 0.106219 34 0.108490e+01 0.035389 0.081486 35 0.108170e+01 0.034108 0.078537 36 0.106892e+01 0.028943 0.066645 37 0.105727e+01 0.024186 0.055690 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.174929e+07 6.242862 14.374722 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1690 2.0189 3.2580 4.0072 -32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608 8.1104 -1.8889 -6.2215 2.8655 1.3844 -15.3608 -24.2091 40.2349 41.1170 12.6761 -35.6213 -23.6573 -13.8266 16.1985 6.0152 12.3362 -1202.6708 -666.3529 -372.4543 -14.7707 7.7791 64.1614 -42.0988 21.0614 -86.1808 -310.3174 -365.4889 -157.2285 -119.0247 -26.7380 -9.5148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7710304 6.44E-9 1.643E-5 0.2328542 0.2549781 -688.5160523 -688.5151081 -688.5879443 4.6081284,7.8199385,-12.428067,-1.9799742,-5.4174548,-3.7678258 C01 [X(H19O9)] -0.7236494 -0.0221169 -1.4004654 -1.076543 -0.0120219 -0.1552726 -0.0207213 -1.0486647 0.0896699 -0.1638192 0.0692565 -0.7049036 0.3859796 -0.0007305 0.0645822 0.040169 0.3777968 -0.0512266 0.0734161 -0.0099534 0.3394753 0.4615586 0.220151 0.0516395 0.2101158 0.8873004 -0.0052052 0.0457808 -0.0295368 0.3723044 1.4436932 -0.5346111 -0.1328002 -0.5646248 0.6634326 0.0878812 -0.1206117 0.0859715 0.3728814 1.0266609 -0.0718374 0.0466336 -0.0895602 0.3406773 -0.0154459 0.0551353 -0.0025542 0.420116 0.9966573 -0.2538604 0.1077733 -0.2818845 0.4377095 -0.0203218 0.1212323 -0.015048 0.4306643 -1.0622328 -0.051874 0.0040907 -0.0666165 -0.8861799 -0.0284177 0.0056317 -0.0470816 -0.9444609 0.4058527 -0.0067543 0.0202663 0.0327953 0.3128811 0.0347939 -0.0081098 0.0731728 0.3932848 -1.5791458 0.0662705 0.0861989 0.0673137 -0.8531607 0.1734916 0.103022 0.1611448 -1.1748609 1.0351728 0.4404113 -0.4781419 0.4679166 0.655067 -0.2941051 -0.5246925 -0.2979276 0.7541253 0.7422904 0.0105634 -0.2419002 -0.0088595 0.318321 0.0533338 -0.251433 0.0389198 0.5872717 0.6456665 -0.0143714 0.4785331 -0.0204011 0.413316 -0.0486185 0.5088615 -0.0299238 1.1633486 -1.0937312 0.0613901 -0.0671554 0.0331851 -0.7530225 -0.1839213 -0.066449 -0.1880707 -1.0515252 0.3862291 -0.0620359 -0.0110767 -0.0052709 0.2902889 0.0175794 -0.0131363 0.0100651 0.425558 -1.1265629 0.2221341 -0.0770983 0.2356436 -1.0410407 -0.2318549 -0.1059273 -0.2507608 -0.9421055 0.3688567 -0.0301217 0.0412127 -0.008187 0.3897477 -0.0180032 0.0808432 0.014029 0.3694651 -1.1057427 0.1586659 0.0056824 0.0988547 -0.8898812 -0.0506237 0.03017 -0.0645056 -1.1196693 0.3692074 -0.0747782 0.0208367 -0.0132749 0.3296071 0.0209849 0.0033677 0.0122412 0.4097636 -1.1390275 -0.0870883 0.1707011 -0.1207793 -1.1285857 0.1162335 0.1597637 0.0956204 -0.9786407 0.5949816 -0.1444462 0.149304 -0.1834345 0.4811953 -0.1657833 0.1373175 -0.1258609 0.5549173 0.3760787 0.0076469 -0.0060645 0.0605699 0.8073966 0.2371716 0.0127554 0.2025514 0.5143911 -1.0441417 0.1307288 0.1326437 0.1179918 -1.0331676 0.0984824 0.1361459 0.0874402 -1.0122227 0.3599977 -0.0587757 -0.0300554 -0.0593651 0.3551235 -0.0311999 0.0085405 0.0121888 0.3968956 0.4786632 0.0376457 -0.2326269 0.054217 0.4238359 -0.202646 -0.2802559 -0.2128953 0.9339496 -1.0576238 0.0451099 -0.1499188 0.0434826 -1.1032577 -0.0496447 -0.1272788 -0.0733679 -0.9982345 0.4113007 -0.0078653 0.0317124 0.0110285 0.4050971 -0.0452144 0.0293128 0.0114478 0.3202828 0.4108476 -0.0750475 0.016187 -0.0973902 1.1176463 0.1183662 0.0156538 0.0918539 0.3320539 0.3850567 0.0855019 0.1541134 0.0670864 0.7305209 0.394244 0.1347634 0.3815835 0.8358747 99.8464079|-1.1982987|95.8441379|-0.629975|0.2402649|93.8180488 0.000008599 -0.000006578 -0.000016567 0.000002078 -0.000000780 0.000011294 -0.000014534 0.000014783 0.000009578 -0.000007785 0.000014781 0.000012712 -0.000013696 0.000015222 -0.000007648 0.000001503 -0.000029355 -0.000005349 0.000012333 -0.000025198 0.000000467 0.000001099 0.000001563 0.000004446 -0.000011808 -0.000021460 0.000003133 0.000009552 0.000005251 0.000007864 -0.000020683 0.000016778 0.000030339 0.000012227 0.000003935 0.000010395 0.000014564 0.000010879 -0.000011645 0.000000963 0.000001759 -0.000007345 -0.000017046 -0.000002422 -0.000007738 0.000003111 0.000005843 -0.000000939 0.000019791 0.000023159 0.000015525 -0.000016762 -0.000022887 -0.000017571 -0.000065302 0.000001799 -0.000040450 0.000041799 -0.000020884 0.000031332 0.000031691 -0.000003456 -0.000006151 0.000008836 0.000025879 0.000019416 -0.000001907 0.000007617 -0.000010991 -0.000011257 0.000001572 -0.000007592 -0.000013264 0.000003952 0.000008985 0.000001452 0.000007610 0.000002627 0.000015659 -0.000014425 -0.000014998 0.000008788 -0.000014938 -0.000013130 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4169,-1.087,.0901;-4.0416,-1.2746,.8015;-3.1889,-.1374,.1906;2.0685,1.0877,.7529;1.9678,-1.2637,-1.6695;-1.8424,-1.7629,.455;-2.4403,1.4855,.3893;-2.9838,2.2825,.4154;1.1938,1.623,.8643;.5415,1.0936,1.4626;-1.7522,1.6413,-.29;.7313,1.6728,-.0338;2.9463,-1.2587,-1.5719;3.191,-2.1778,-1.4076;3.3443,.2911,.6029;4.0927,.8748,.4229;-.8804,-1.9271,.6101;-.8013,-2.8449,.899;-.597,.3601,2.1725;-1.3579,.8129,1.7527;-.6096,-.5303,1.7589;.2057,-1.0854,-1.7455;-.2298,-1.5263,-2.4861;-.1843,-1.4763,-.9272;-.2227,1.5556,-1.3129;-.0222,2.1262,-2.0657;-.0941,.6225,-1.6131;3.2517,-.2875,-.1969; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4169,-1.087,.0901;-4.0416,-1.2746,.8015;-3.1889,-.1374,.1906;2.0685,1.0877,.7529;1.9678,-1.2637,-1.6695;-1.8424,-1.7629,.455;-2.4403,1.4855,.3893;-2.9838,2.2825,.4154;1.1938,1.623,.8643;.5415,1.0936,1.4626;-1.7522,1.6413,-.29;.7313,1.6728,-.0338;2.9463,-1.2587,-1.5719;3.191,-2.1778,-1.4076;3.3443,.2911,.6029;4.0927,.8748,.4229;-.8804,-1.9271,.6101;-.8013,-2.8449,.899;-.597,.3601,2.1725;-1.3579,.8129,1.7527;-.6096,-.5303,1.7589;.2057,-1.0854,-1.7455;-.2298,-1.5263,-2.4861;-.1843,-1.4763,-.9272;-.2227,1.5556,-1.3129;-.0222,2.1262,-2.0657;-.0941,.6225,-1.6131;3.2517,-.2875,-.1969; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.4067680360 28 28 28 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) -0.0263385993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965183 0.000000 0.981773 1.547087 0.000000 5.937859 6.551025 5.427474 0.000000 5.667644 6.497591 5.596466 3.377423 0.000000 1.751866 2.279243 2.127292 4.848686 4.390929 0.000000 2.767854 3.217479 1.798220 4.540957 5.588223 3.303654 0.000000 3.412769 3.731074 2.438937 5.202646 6.437454 4.203542 0.965006 0.000000 5.403932 5.984127 4.770892 1.031536 3.918192 4.566266 3.667678 4.253141 0.000000 4.723069 5.200936 4.129032 1.683904 4.171457 3.854571 3.193237 3.864914 1.031392 0.000000 3.218639 3.864659 2.336478 3.998983 4.917335 3.485987 0.979438 1.557476 3.164146 2.938090 0.000000 4.983925 5.671466 4.323822 1.658101 3.581493 4.320527 3.205243 3.791560 1.011436 1.615738 2.496885 0.000000 6.578908 7.379977 6.481127 3.417679 0.983390 5.224391 6.355534 7.187206 4.160583 4.530397 5.668249 3.983126 0.000000 6.862684 7.616136 6.886252 4.073191 1.549288 5.382934 6.954135 7.832333 4.857596 5.095069 6.345798 4.771154 0.965191 0.000000 6.919259 7.552645 6.560242 1.511505 3.078324 5.580586 5.910540 6.636714 2.542993 3.039563 5.347390 3.023579 2.700012 3.187676 0.000000 7.768693 8.421933 7.355255 2.061896 3.669610 6.494856 6.561579 7.215149 3.026207 3.706722 5.937844 3.484818 3.137641 3.671760 0.965935 0.000000 2.722142 3.233501 2.951007 4.219639 3.707969 0.988172 3.758761 4.709903 4.119527 3.445740 3.782083 3.996441 4.455525 4.550816 4.771669 5.711106 0.000000 3.253562 3.602024 3.678738 4.870612 4.094573 1.565783 4.658213 5.593535 4.893327 4.199167 4.737558 4.860961 4.760913 4.658732 5.206642 6.165552 0.965439 0.000000 3.792337 4.051725 3.300431 3.106383 4.896463 3.001263 2.800744 3.532643 2.552147 1.529112 3.006620 2.890549 5.403297 5.797088 4.242920 5.031797 2.784295 3.454788 0.000000 3.257790 3.530487 2.587571 3.579888 5.204228 2.924636 1.866276 2.567393 2.820823 1.941825 2.239300 2.880277 5.819862 6.294759 4.868814 5.610803 3.006849 3.797157 0.979903 0.000000 3.312932 3.639887 3.044100 3.286703 4.351421 2.176956 3.048119 3.918371 2.947829 2.012466 3.196816 3.140963 4.926401 5.213957 4.200574 5.086325 1.828662 2.476630 0.981819 1.537603 0.000000 4.061132 4.956092 4.021348 3.799307 1.772707 3.081569 4.262499 5.117234 3.888908 3.892693 3.658856 3.288493 2.751561 3.196724 4.154647 4.863428 2.727130 3.332172 4.252592 4.276258 3.640620 0.000000 4.121591 5.040021 4.225021 4.754635 2.359088 3.362546 4.714407 5.523673 4.813590 4.801166 4.144226 4.143908 3.315898 3.645426 5.061586 5.736836 3.189169 3.677541 5.039413 4.971150 4.376832 0.965665 0.000000 3.411166 4.231761 3.474202 3.804206 2.286426 2.177591 3.949079 4.875311 3.835977 3.583618 3.547384 3.399020 3.203712 3.480691 4.232768 5.063866 1.746768 2.364065 3.626359 3.714803 2.879413 0.987192 1.560388 0.000000 4.376628 5.202405 3.731694 3.120261 3.588004 4.094095 2.796484 3.337577 2.598327 2.915575 1.842001 1.599980 4.246161 5.059661 4.241778 4.700926 4.032383 4.959047 3.703658 3.352358 3.733213 2.710350 3.297720 3.056608 0.000000 5.147391 5.995118 4.499193 3.659779 3.950684 4.979128 3.504946 3.866739 3.211985 3.719205 2.526031 2.214033 4.529122 5.411212 4.671419 4.969023 4.932083 5.840197 4.627230 4.253105 4.693554 3.235549 3.682440 3.781543 0.965601 0.000000 4.106591 5.001193 3.661802 3.239061 2.795052 3.608840 3.202989 3.901419 2.966087 3.175827 2.353247 2.068520 3.575583 4.321518 4.104089 4.662431 3.472983 4.339798 3.827839 3.600313 3.600744 1.739110 2.323347 2.209881 0.988640 1.571927 0.000000 6.722462 7.427186 6.454013 2.047780 2.183923 5.343358 5.990548 6.772131 3.001893 3.465113 5.363569 3.197139 1.710766 2.245512 0.991602 1.562821 4.518154 4.916143 4.565763 5.124528 4.335232 3.508946 4.346902 3.708434 4.088246 4.476197 3.745416 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3527,1.2482,-.1405;-4.0906,1.1251,-.7503;-3.1676,.3556,.2241;1.875,-1.557,-.3849;2.2629,1.6815,.4915;-1.8546,1.4756,-1.0197;-2.5031,-1.2226,.7729;-3.06,-1.8619,1.2337;.9829,-1.977,-.0819;.2457,-1.7465,-.7655;-1.7078,-1.0951,1.3302;.688,-1.5228,.7723;3.2077,1.521,.2707;3.4392,2.2038,-.371;3.1744,-.9372,-.8454;3.9297,-1.4327,-.5033;-.9327,1.434,-1.3729;-.8863,2.072,-2.096;-.9852,-1.3423,-1.5778;-1.6683,-1.4399,-.882;-.9036,-.3689,-1.6774;.5396,1.7599,.8994;.2539,2.5552,1.3667;.0178,1.7328,.0618;-.0181,-.6816,1.9358;.3015,-.8209,2.8363;.1829,.2567,1.6981;3.2397,-.0315,-.447; 0.9766507 0.5357161 0.4704760 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= 312 RedAO= T EigKep= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771030443685 -688.771030444 1 6.863589462133e+02 -2.850521716277e+03 8.569996586202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT86.700S Tue Aug 1 12:30:08 2023 -19.17587 -19.14333 -19.13727 -19.13689 -19.13631 -19.13513 -19.13122 -19.12813 -19.12805 -1.08105 -1.03761 -1.03067 -1.02970 -1.02495 -1.01760 -1.01438 -1.00893 -1.00550 -0.58022 -0.56861 -0.55598 -0.54867 -0.54747 -0.54442 -0.54021 -0.53591 -0.53403 -0.53016 -0.44966 -0.43778 -0.43533 -0.41469 -0.40816 -0.40505 -0.40295 -0.39055 -0.37952 -0.34507 -0.34164 -0.33599 -0.33500 -0.33431 -0.33027 -0.32844 -0.32644 -0.00025 0.03048 0.04295 0.04999 0.06554 0.07237 0.08444 0.09057 0.10498 0.11095 0.12196 0.12919 0.13321 0.13976 0.14406 0.14749 0.15406 0.16071 0.16347 0.17322 0.17699 0.18191 0.18668 0.19563 0.20399 0.20972 0.21226 0.22321 0.22574 0.23052 0.24212 0.24847 0.25290 0.25911 0.26297 0.26756 0.27131 0.27432 0.27898 0.28582 0.28848 0.29643 0.30482 0.30697 0.32502 0.33493 0.34975 0.36544 0.37890 0.39495 0.41596 0.44825 0.46048 0.46721 0.47931 0.50166 0.50973 0.51492 0.52216 0.53190 0.54380 0.54718 0.56005 0.56645 0.58495 0.58715 0.58811 0.61557 0.62149 0.63751 0.64417 0.65494 0.66993 0.68429 0.90618 0.93196 0.94943 0.95406 0.96043 0.96770 0.97747 0.98810 1.00179 1.00517 1.00724 1.02548 1.03636 1.03937 1.05072 1.05731 1.06268 1.07820 1.08353 1.09119 1.10043 1.10707 1.11430 1.12028 1.13386 1.14102 1.15036 1.18424 1.22748 1.23266 1.25089 1.25935 1.28031 1.29071 1.30955 1.30986 1.31591 1.32694 1.33256 1.34275 1.37057 1.37461 1.39689 1.40619 1.41989 1.42778 1.43806 1.44837 1.46457 1.48094 1.52654 1.53783 1.55258 1.56388 1.57072 1.59294 1.59941 1.60077 1.61074 1.63531 1.64271 1.65946 1.68752 1.69529 1.72603 1.72778 1.74603 1.75979 1.79630 1.82416 1.82684 1.88243 1.88880 2.00629 2.01575 2.02030 2.03750 2.04115 2.04377 2.05595 2.17892 2.18654 2.24223 2.26458 2.28646 2.29730 2.31599 2.33261 2.36207 2.37842 2.39871 2.41052 2.46574 2.53717 2.55529 2.57166 2.58993 2.60707 2.63329 2.63393 2.67846 2.69949 2.70794 2.72262 2.72929 2.74450 2.76900 2.78523 2.79586 2.83499 2.87625 2.91729 3.06762 3.08204 3.09203 3.09317 3.09593 3.10912 3.11847 3.12380 3.13290 3.13978 3.15082 3.16124 3.17669 3.17900 3.18738 3.20763 3.26282 3.28018 3.29377 3.29854 3.31517 3.31838 3.32242 3.33121 3.34272 3.37443 3.50877 3.66397 3.67319 3.69526 3.69904 3.71375 3.72278 3.73270 3.74322 3.86016 3.87665 3.89791 3.90015 3.91014 3.91643 3.92144 3.93233 3.93561 3.96069 4.95769 4.98269 4.99061 4.99727 5.01858 5.02266 5.05487 5.07067 5.14725 5.37284 5.38766 5.39371 5.41345 5.43060 5.45955 5.47427 5.49261 5.64242 5.64424 5.64775 5.65813 5.66539 5.67483 5.67604 5.69049 5.70250 5.76625 49.85542 49.86878 49.87766 49.90341 49.91286 49.91892 49.93676 49.93853 49.97111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.723635 0.320235 0.404889 0.534484 0.428876 0.416600 -0.729166 0.362425 -0.656160 0.476261 0.386862 0.461568 -0.752732 0.326056 -0.763695 0.335718 -0.733039 0.351924 -0.648616 0.338675 0.348235 -0.705424 0.337783 0.389151 -0.736332 0.363048 0.408693 0.457317 1.00000 -1.1690 2.0189 3.2580 4.0072 -32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608 8.1104 -1.8889 -6.2215 2.8655 1.3844 -15.3608 -24.2088 40.2347 41.1171 12.6761 -35.6214 -23.6572 -13.8265 16.1985 6.0152 12.3362 -1202.6708 -666.3531 -372.4542 -14.7709 7.7790 64.1614 -42.0988 21.0613 -86.1808 -310.3173 -365.4889 -157.2285 -119.0247 -26.7380 -9.5148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-004 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF34 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7710304 RMSD=8.649e-09 Dipole=-0.7236486,-0.0221182,-1.4004686 Quadrupole=4.6081343,7.8199304,-12.4280647,-1.9799711,-5.4174617,-3.7678267 PG=C01 [X(H19O9)] 0 -3.4168786629 -1.0870075983 0.0900823926 0 -4.0415741296 -1.2746061718 0.8015173519 0 -3.1889128973 -0.1373784501 0.1906498926 0 2.0685152976 1.0876763719 0.7529325826 0 1.9678170259 -1.2636627598 -1.6694726182 0 -1.8423853431 -1.7629104416 0.4549965077 0 -2.44033847 1.4855143209 0.3892705039 0 -2.9838137703 2.2824999887 0.415448871 0 1.1938403525 1.623023942 0.8643444509 0 0.5414660601 1.0936126195 1.4625923243 0 -1.7521625795 1.6413397702 -0.2900160579 0 0.7313400775 1.6727833848 -0.0337760661 0 2.9463376262 -1.2586657537 -1.5718552105 0 3.1909708509 -2.1777746224 -1.4075788964 0 3.3443214711 0.2911399942 0.6029496681 0 4.0926666033 0.8747565485 0.4229453267 0 -0.8803818911 -1.9271149885 0.6101390758 0 -0.8013384728 -2.8449407845 0.8989639183 0 -0.597032832 0.3600616654 2.1724556914 0 -1.3579316636 0.8128899796 1.7527066687 0 -0.6096332036 -0.5303280505 1.7589144015 0 0.2057322683 -1.0854441565 -1.7455310561 0 -0.229769143 -1.5263132175 -2.4861265874 0 -0.1842898735 -1.4763033812 -0.9272036654 0 -0.2226593228 1.5556325045 -1.3128760903 0 -0.0221818259 2.1261506937 -2.0656728024 0 -0.0941088112 0.6224977419 -1.6131149231 0 3.2517009861 -0.2875360533 -0.1969444199 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4169,-1.087,.0901;-4.0416,-1.2746,.8015;-3.1889,-.1374,.1906;2.0685,1.0877,.7529;1.9678,-1.2637,-1.6695;-1.8424,-1.7629,.455;-2.4403,1.4855,.3893;-2.9838,2.2825,.4154;1.1938,1.623,.8643;.5415,1.0936,1.4626;-1.7522,1.6413,-.29;.7313,1.6728,-.0338;2.9463,-1.2587,-1.5719;3.191,-2.1778,-1.4076;3.3443,.2911,.6029;4.0927,.8748,.4229;-.8804,-1.9271,.6101;-.8013,-2.8449,.899;-.597,.3601,2.1725;-1.3579,.8129,1.7527;-.6096,-.5303,1.7589;.2057,-1.0854,-1.7455;-.2298,-1.5263,-2.4861;-.1843,-1.4763,-.9272;-.2227,1.5556,-1.3129;-.0222,2.1262,-2.0657;-.0941,.6225,-1.6131;3.2517,-.2875,-.1969; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.4067680360 28 28 28 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) -0.0263385993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965183 0.000000 0.981773 1.547087 0.000000 5.937859 6.551025 5.427474 0.000000 5.667644 6.497591 5.596466 3.377423 0.000000 1.751866 2.279243 2.127292 4.848686 4.390929 0.000000 2.767854 3.217479 1.798220 4.540957 5.588223 3.303654 0.000000 3.412769 3.731074 2.438937 5.202646 6.437454 4.203542 0.965006 0.000000 5.403932 5.984127 4.770892 1.031536 3.918192 4.566266 3.667678 4.253141 0.000000 4.723069 5.200936 4.129032 1.683904 4.171457 3.854571 3.193237 3.864914 1.031392 0.000000 3.218639 3.864659 2.336478 3.998983 4.917335 3.485987 0.979438 1.557476 3.164146 2.938090 0.000000 4.983925 5.671466 4.323822 1.658101 3.581493 4.320527 3.205243 3.791560 1.011436 1.615738 2.496885 0.000000 6.578908 7.379977 6.481127 3.417679 0.983390 5.224391 6.355534 7.187206 4.160583 4.530397 5.668249 3.983126 0.000000 6.862684 7.616136 6.886252 4.073191 1.549288 5.382934 6.954135 7.832333 4.857596 5.095069 6.345798 4.771154 0.965191 0.000000 6.919259 7.552645 6.560242 1.511505 3.078324 5.580586 5.910540 6.636714 2.542993 3.039563 5.347390 3.023579 2.700012 3.187676 0.000000 7.768693 8.421933 7.355255 2.061896 3.669610 6.494856 6.561579 7.215149 3.026207 3.706722 5.937844 3.484818 3.137641 3.671760 0.965935 0.000000 2.722142 3.233501 2.951007 4.219639 3.707969 0.988172 3.758761 4.709903 4.119527 3.445740 3.782083 3.996441 4.455525 4.550816 4.771669 5.711106 0.000000 3.253562 3.602024 3.678738 4.870612 4.094573 1.565783 4.658213 5.593535 4.893327 4.199167 4.737558 4.860961 4.760913 4.658732 5.206642 6.165552 0.965439 0.000000 3.792337 4.051725 3.300431 3.106383 4.896463 3.001263 2.800744 3.532643 2.552147 1.529112 3.006620 2.890549 5.403297 5.797088 4.242920 5.031797 2.784295 3.454788 0.000000 3.257790 3.530487 2.587571 3.579888 5.204228 2.924636 1.866276 2.567393 2.820823 1.941825 2.239300 2.880277 5.819862 6.294759 4.868814 5.610803 3.006849 3.797157 0.979903 0.000000 3.312932 3.639887 3.044100 3.286703 4.351421 2.176956 3.048119 3.918371 2.947829 2.012466 3.196816 3.140963 4.926401 5.213957 4.200574 5.086325 1.828662 2.476630 0.981819 1.537603 0.000000 4.061132 4.956092 4.021348 3.799307 1.772707 3.081569 4.262499 5.117234 3.888908 3.892693 3.658856 3.288493 2.751561 3.196724 4.154647 4.863428 2.727130 3.332172 4.252592 4.276258 3.640620 0.000000 4.121591 5.040021 4.225021 4.754635 2.359088 3.362546 4.714407 5.523673 4.813590 4.801166 4.144226 4.143908 3.315898 3.645426 5.061586 5.736836 3.189169 3.677541 5.039413 4.971150 4.376832 0.965665 0.000000 3.411166 4.231761 3.474202 3.804206 2.286426 2.177591 3.949079 4.875311 3.835977 3.583618 3.547384 3.399020 3.203712 3.480691 4.232768 5.063866 1.746768 2.364065 3.626359 3.714803 2.879413 0.987192 1.560388 0.000000 4.376628 5.202405 3.731694 3.120261 3.588004 4.094095 2.796484 3.337577 2.598327 2.915575 1.842001 1.599980 4.246161 5.059661 4.241778 4.700926 4.032383 4.959047 3.703658 3.352358 3.733213 2.710350 3.297720 3.056608 0.000000 5.147391 5.995118 4.499193 3.659779 3.950684 4.979128 3.504946 3.866739 3.211985 3.719205 2.526031 2.214033 4.529122 5.411212 4.671419 4.969023 4.932083 5.840197 4.627230 4.253105 4.693554 3.235549 3.682440 3.781543 0.965601 0.000000 4.106591 5.001193 3.661802 3.239061 2.795052 3.608840 3.202989 3.901419 2.966087 3.175827 2.353247 2.068520 3.575583 4.321518 4.104089 4.662431 3.472983 4.339798 3.827839 3.600313 3.600744 1.739110 2.323347 2.209881 0.988640 1.571927 0.000000 6.722462 7.427186 6.454013 2.047780 2.183923 5.343358 5.990548 6.772131 3.001893 3.465113 5.363569 3.197139 1.710766 2.245512 0.991602 1.562821 4.518154 4.916143 4.565763 5.124528 4.335232 3.508946 4.346902 3.708434 4.088246 4.476197 3.745416 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3527,1.2482,-.1405;-4.0906,1.1251,-.7503;-3.1676,.3556,.2241;1.875,-1.557,-.3849;2.2629,1.6815,.4915;-1.8546,1.4756,-1.0197;-2.5031,-1.2226,.7729;-3.06,-1.8619,1.2337;.9829,-1.977,-.0819;.2457,-1.7465,-.7655;-1.7078,-1.0951,1.3302;.688,-1.5228,.7723;3.2077,1.521,.2707;3.4392,2.2038,-.371;3.1744,-.9372,-.8454;3.9297,-1.4327,-.5033;-.9327,1.434,-1.3729;-.8863,2.072,-2.096;-.9852,-1.3423,-1.5778;-1.6683,-1.4399,-.882;-.9036,-.3689,-1.6774;.5396,1.7599,.8994;.2539,2.5552,1.3667;.0178,1.7328,.0618;-.0181,-.6816,1.9358;.3015,-.8209,2.8363;.1829,.2567,1.6981;3.2397,-.0315,-.447; 0.9766507 0.5357161 0.4704760 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= 312 RedAO= T EigKep= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771030443685 -688.771030444 1 6.863589462133e+02 -2.850521716277e+03 8.569996586202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1452S Tue Aug 1 12:33:35 2023 -19.17587 -19.14333 -19.13727 -19.13689 -19.13631 -19.13513 -19.13122 -19.12813 -19.12805 -1.08105 -1.03761 -1.03067 -1.02970 -1.02495 -1.01760 -1.01438 -1.00893 -1.00550 -0.58022 -0.56861 -0.55598 -0.54867 -0.54747 -0.54442 -0.54021 -0.53591 -0.53403 -0.53016 -0.44966 -0.43778 -0.43533 -0.41469 -0.40816 -0.40505 -0.40295 -0.39055 -0.37952 -0.34507 -0.34164 -0.33599 -0.33500 -0.33431 -0.33027 -0.32844 -0.32644 -0.00025 0.03048 0.04295 0.04999 0.06554 0.07237 0.08444 0.09057 0.10498 0.11095 0.12196 0.12919 0.13321 0.13976 0.14406 0.14749 0.15406 0.16071 0.16347 0.17322 0.17699 0.18191 0.18668 0.19563 0.20399 0.20972 0.21226 0.22321 0.22574 0.23052 0.24212 0.24847 0.25290 0.25911 0.26297 0.26756 0.27131 0.27432 0.27898 0.28582 0.28848 0.29643 0.30482 0.30697 0.32502 0.33493 0.34975 0.36544 0.37890 0.39495 0.41596 0.44825 0.46048 0.46721 0.47931 0.50166 0.50973 0.51492 0.52216 0.53190 0.54380 0.54718 0.56005 0.56645 0.58495 0.58715 0.58811 0.61557 0.62149 0.63751 0.64417 0.65494 0.66993 0.68429 0.90618 0.93196 0.94943 0.95406 0.96043 0.96770 0.97747 0.98810 1.00179 1.00517 1.00724 1.02548 1.03636 1.03937 1.05072 1.05731 1.06268 1.07820 1.08353 1.09119 1.10043 1.10707 1.11430 1.12028 1.13386 1.14102 1.15036 1.18424 1.22748 1.23266 1.25089 1.25935 1.28031 1.29071 1.30955 1.30986 1.31591 1.32694 1.33256 1.34275 1.37057 1.37461 1.39689 1.40619 1.41989 1.42778 1.43806 1.44837 1.46457 1.48094 1.52654 1.53783 1.55258 1.56388 1.57072 1.59294 1.59941 1.60077 1.61074 1.63531 1.64271 1.65946 1.68752 1.69529 1.72603 1.72778 1.74603 1.75979 1.79630 1.82416 1.82684 1.88243 1.88880 2.00629 2.01575 2.02030 2.03750 2.04115 2.04377 2.05595 2.17892 2.18654 2.24223 2.26458 2.28646 2.29730 2.31599 2.33261 2.36207 2.37842 2.39871 2.41052 2.46574 2.53717 2.55529 2.57166 2.58993 2.60707 2.63329 2.63393 2.67846 2.69949 2.70794 2.72262 2.72929 2.74450 2.76900 2.78523 2.79586 2.83499 2.87625 2.91729 3.06762 3.08204 3.09203 3.09317 3.09593 3.10912 3.11847 3.12380 3.13290 3.13978 3.15082 3.16124 3.17669 3.17900 3.18738 3.20763 3.26282 3.28018 3.29377 3.29854 3.31517 3.31838 3.32242 3.33121 3.34272 3.37443 3.50877 3.66397 3.67319 3.69526 3.69904 3.71375 3.72278 3.73270 3.74322 3.86016 3.87665 3.89791 3.90015 3.91014 3.91643 3.92144 3.93233 3.93561 3.96069 4.95769 4.98269 4.99061 4.99727 5.01858 5.02266 5.05487 5.07067 5.14725 5.37284 5.38766 5.39371 5.41345 5.43060 5.45955 5.47427 5.49261 5.64242 5.64424 5.64775 5.65813 5.66539 5.67483 5.67604 5.69049 5.70250 5.76625 49.85542 49.86878 49.87766 49.90341 49.91286 49.91892 49.93676 49.93853 49.97111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.723635 0.320235 0.404889 0.534484 0.428876 0.416600 -0.729166 0.362425 -0.656160 0.476261 0.386862 0.461568 -0.752732 0.326056 -0.763695 0.335718 -0.733039 0.351924 -0.648616 0.338675 0.348235 -0.705424 0.337783 0.389151 -0.736332 0.363048 0.408693 0.457317 1.00000 -1.1690 2.0189 3.2580 4.0072 -32.5087 -42.5080 -46.8405 2.8655 1.3844 -15.3608 8.1104 -1.8889 -6.2215 2.8655 1.3844 -15.3608 -24.2088 40.2347 41.1171 12.6761 -35.6214 -23.6572 -13.8265 16.1985 6.0152 12.3362 -1202.6708 -666.3531 -372.4542 -14.7709 7.7790 64.1614 -42.0988 21.0613 -86.1808 -310.3173 -365.4889 -157.2285 -119.0247 -26.7380 -9.5148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-004 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF34 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7710304 RMSD=8.649e-09 Dipole=-0.7236486,-0.0221182,-1.4004686 Quadrupole=4.6081343,7.8199304,-12.4280647,-1.9799711,-5.4174617,-3.7678267 PG=C01 [X(H19O9)] 0 -3.4168786629 -1.0870075983 0.0900823926 0 -4.0415741296 -1.2746061718 0.8015173519 0 -3.1889128973 -0.1373784501 0.1906498926 0 2.0685152976 1.0876763719 0.7529325826 0 1.9678170259 -1.2636627598 -1.6694726182 0 -1.8423853431 -1.7629104416 0.4549965077 0 -2.44033847 1.4855143209 0.3892705039 0 -2.9838137703 2.2824999887 0.415448871 0 1.1938403525 1.623023942 0.8643444509 0 0.5414660601 1.0936126195 1.4625923243 0 -1.7521625795 1.6413397702 -0.2900160579 0 0.7313400775 1.6727833848 -0.0337760661 0 2.9463376262 -1.2586657537 -1.5718552105 0 3.1909708509 -2.1777746224 -1.4075788964 0 3.3443214711 0.2911399942 0.6029496681 0 4.0926666033 0.8747565485 0.4229453267 0 -0.8803818911 -1.9271149885 0.6101390758 0 -0.8013384728 -2.8449407845 0.8989639183 0 -0.597032832 0.3600616654 2.1724556914 0 -1.3579316636 0.8128899796 1.7527066687 0 -0.6096332036 -0.5303280505 1.7589144015 0 0.2057322683 -1.0854441565 -1.7455310561 0 -0.229769143 -1.5263132175 -2.4861265874 0 -0.1842898735 -1.4763033812 -0.9272036654 0 -0.2226593228 1.5556325045 -1.3128760903 0 -0.0221818259 2.1261506937 -2.0656728024 0 -0.0941088112 0.6224977419 -1.6131149231 0 3.2517009861 -0.2875360533 -0.1969444199 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4169,-1.087,.0901;-4.0416,-1.2746,.8015;-3.1889,-.1374,.1906;2.0685,1.0877,.7529;1.9678,-1.2637,-1.6695;-1.8424,-1.7629,.455;-2.4403,1.4855,.3893;-2.9838,2.2825,.4154;1.1938,1.623,.8643;.5415,1.0936,1.4626;-1.7522,1.6413,-.29;.7313,1.6728,-.0338;2.9463,-1.2587,-1.5719;3.191,-2.1778,-1.4076;3.3443,.2911,.6029;4.0927,.8748,.4229;-.8804,-1.9271,.6101;-.8013,-2.8449,.899;-.597,.3601,2.1725;-1.3579,.8129,1.7527;-.6096,-.5303,1.7589;.2057,-1.0854,-1.7455;-.2298,-1.5263,-2.4861;-.1843,-1.4763,-.9272;-.2227,1.5556,-1.3129;-.0222,2.1262,-2.0657;-.0941,.6225,-1.6131;3.2517,-.2875,-.1969; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 618.4067680360 28 28 28 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) -0.0263385993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965183 0.000000 0.981773 1.547087 0.000000 5.937859 6.551025 5.427474 0.000000 5.667644 6.497591 5.596466 3.377423 0.000000 1.751866 2.279243 2.127292 4.848686 4.390929 0.000000 2.767854 3.217479 1.798220 4.540957 5.588223 3.303654 0.000000 3.412769 3.731074 2.438937 5.202646 6.437454 4.203542 0.965006 0.000000 5.403932 5.984127 4.770892 1.031536 3.918192 4.566266 3.667678 4.253141 0.000000 4.723069 5.200936 4.129032 1.683904 4.171457 3.854571 3.193237 3.864914 1.031392 0.000000 3.218639 3.864659 2.336478 3.998983 4.917335 3.485987 0.979438 1.557476 3.164146 2.938090 0.000000 4.983925 5.671466 4.323822 1.658101 3.581493 4.320527 3.205243 3.791560 1.011436 1.615738 2.496885 0.000000 6.578908 7.379977 6.481127 3.417679 0.983390 5.224391 6.355534 7.187206 4.160583 4.530397 5.668249 3.983126 0.000000 6.862684 7.616136 6.886252 4.073191 1.549288 5.382934 6.954135 7.832333 4.857596 5.095069 6.345798 4.771154 0.965191 0.000000 6.919259 7.552645 6.560242 1.511505 3.078324 5.580586 5.910540 6.636714 2.542993 3.039563 5.347390 3.023579 2.700012 3.187676 0.000000 7.768693 8.421933 7.355255 2.061896 3.669610 6.494856 6.561579 7.215149 3.026207 3.706722 5.937844 3.484818 3.137641 3.671760 0.965935 0.000000 2.722142 3.233501 2.951007 4.219639 3.707969 0.988172 3.758761 4.709903 4.119527 3.445740 3.782083 3.996441 4.455525 4.550816 4.771669 5.711106 0.000000 3.253562 3.602024 3.678738 4.870612 4.094573 1.565783 4.658213 5.593535 4.893327 4.199167 4.737558 4.860961 4.760913 4.658732 5.206642 6.165552 0.965439 0.000000 3.792337 4.051725 3.300431 3.106383 4.896463 3.001263 2.800744 3.532643 2.552147 1.529112 3.006620 2.890549 5.403297 5.797088 4.242920 5.031797 2.784295 3.454788 0.000000 3.257790 3.530487 2.587571 3.579888 5.204228 2.924636 1.866276 2.567393 2.820823 1.941825 2.239300 2.880277 5.819862 6.294759 4.868814 5.610803 3.006849 3.797157 0.979903 0.000000 3.312932 3.639887 3.044100 3.286703 4.351421 2.176956 3.048119 3.918371 2.947829 2.012466 3.196816 3.140963 4.926401 5.213957 4.200574 5.086325 1.828662 2.476630 0.981819 1.537603 0.000000 4.061132 4.956092 4.021348 3.799307 1.772707 3.081569 4.262499 5.117234 3.888908 3.892693 3.658856 3.288493 2.751561 3.196724 4.154647 4.863428 2.727130 3.332172 4.252592 4.276258 3.640620 0.000000 4.121591 5.040021 4.225021 4.754635 2.359088 3.362546 4.714407 5.523673 4.813590 4.801166 4.144226 4.143908 3.315898 3.645426 5.061586 5.736836 3.189169 3.677541 5.039413 4.971150 4.376832 0.965665 0.000000 3.411166 4.231761 3.474202 3.804206 2.286426 2.177591 3.949079 4.875311 3.835977 3.583618 3.547384 3.399020 3.203712 3.480691 4.232768 5.063866 1.746768 2.364065 3.626359 3.714803 2.879413 0.987192 1.560388 0.000000 4.376628 5.202405 3.731694 3.120261 3.588004 4.094095 2.796484 3.337577 2.598327 2.915575 1.842001 1.599980 4.246161 5.059661 4.241778 4.700926 4.032383 4.959047 3.703658 3.352358 3.733213 2.710350 3.297720 3.056608 0.000000 5.147391 5.995118 4.499193 3.659779 3.950684 4.979128 3.504946 3.866739 3.211985 3.719205 2.526031 2.214033 4.529122 5.411212 4.671419 4.969023 4.932083 5.840197 4.627230 4.253105 4.693554 3.235549 3.682440 3.781543 0.965601 0.000000 4.106591 5.001193 3.661802 3.239061 2.795052 3.608840 3.202989 3.901419 2.966087 3.175827 2.353247 2.068520 3.575583 4.321518 4.104089 4.662431 3.472983 4.339798 3.827839 3.600313 3.600744 1.739110 2.323347 2.209881 0.988640 1.571927 0.000000 6.722462 7.427186 6.454013 2.047780 2.183923 5.343358 5.990548 6.772131 3.001893 3.465113 5.363569 3.197139 1.710766 2.245512 0.991602 1.562821 4.518154 4.916143 4.565763 5.124528 4.335232 3.508946 4.346902 3.708434 4.088246 4.476197 3.745416 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3527,1.2482,-.1405;-4.0906,1.1251,-.7503;-3.1676,.3556,.2241;1.875,-1.557,-.3849;2.2629,1.6815,.4915;-1.8546,1.4756,-1.0197;-2.5031,-1.2226,.7729;-3.06,-1.8619,1.2337;.9829,-1.977,-.0819;.2457,-1.7465,-.7655;-1.7078,-1.0951,1.3302;.688,-1.5228,.7723;3.2077,1.521,.2707;3.4392,2.2038,-.371;3.1744,-.9372,-.8454;3.9297,-1.4327,-.5033;-.9327,1.434,-1.3729;-.8863,2.072,-2.096;-.9852,-1.3423,-1.5778;-1.6683,-1.4399,-.882;-.9036,-.3689,-1.6774;.5396,1.7599,.8994;.2539,2.5552,1.3667;.0178,1.7328,.0618;-.0181,-.6816,1.9358;.3015,-.8209,2.8363;.1829,.2567,1.6981;3.2397,-.0315,-.447; 0.9766507 0.5357161 0.4704760 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= 522 RedAO= T EigKep= 1.10D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.778495051038 -688.795188867044 -0.016693816005 -688.795250764763 -0.000061897719 -688.795262411534 -0.000011646771 -688.795268374187 -0.000005962652 -688.795268423721 -0.000000049535 -688.795268443656 -0.000000019935 -688.795268443796 -0.000000000140 -688.795268443883 -0.000000000087 -688.795268444 9 6.862991211330e+02 -2.850639285101e+03 8.571528145243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1452.700S Tue Aug 1 12:36:37 2023 -19.17548 -19.14315 -19.13706 -19.13671 -19.13617 -19.13479 -19.13124 -19.12802 -19.12791 -1.08017 -1.03687 -1.02981 -1.02888 -1.02413 -1.01664 -1.01350 -1.00798 -1.00452 -0.57925 -0.56770 -0.55512 -0.54770 -0.54657 -0.54335 -0.53935 -0.53494 -0.53309 -0.52918 -0.44965 -0.43789 -0.43535 -0.41488 -0.40834 -0.40520 -0.40300 -0.39079 -0.37969 -0.34537 -0.34193 -0.33627 -0.33522 -0.33454 -0.33056 -0.32870 -0.32668 -0.00150 0.02902 0.04083 0.04826 0.06387 0.07066 0.08283 0.08900 0.10397 0.10996 0.12104 0.12804 0.13202 0.13854 0.14282 0.14597 0.15271 0.15810 0.16178 0.17110 0.17528 0.17879 0.18330 0.19309 0.20083 0.20654 0.21060 0.21934 0.22187 0.22701 0.23708 0.24724 0.24862 0.25398 0.25817 0.26507 0.26780 0.27165 0.27663 0.28187 0.28683 0.29104 0.29832 0.30188 0.31893 0.32641 0.34039 0.35686 0.36917 0.38435 0.39515 0.42783 0.44466 0.45105 0.45918 0.47012 0.48234 0.49269 0.49558 0.50141 0.50348 0.50714 0.51696 0.52773 0.53336 0.54596 0.55503 0.55819 0.56450 0.57230 0.58029 0.58880 0.60308 0.60525 0.62087 0.63461 0.64462 0.64807 0.65696 0.67101 0.69188 0.69360 0.72550 0.72723 0.73821 0.74169 0.75464 0.76168 0.77953 0.78996 0.80013 0.81187 0.81382 0.82050 0.83239 0.84234 0.85330 0.86053 0.86955 0.87179 0.87749 0.88137 0.89560 0.90587 0.90947 0.91887 0.91996 0.92532 0.93567 0.94521 0.94874 0.95517 0.95823 0.96933 0.98500 0.98697 0.98798 1.00036 1.01351 1.02213 1.02423 1.03240 1.04849 1.04993 1.05882 1.06393 1.07924 1.08527 1.09411 1.10394 1.10850 1.11332 1.11711 1.12623 1.13547 1.14853 1.16371 1.17042 1.17532 1.19237 1.19802 1.20425 1.21031 1.22419 1.24018 1.24482 1.26006 1.26261 1.27943 1.28269 1.28673 1.29881 1.30745 1.31301 1.32075 1.33148 1.35099 1.36723 1.37628 1.38478 1.40315 1.41335 1.42261 1.43535 1.46408 1.47360 1.48288 1.49629 1.51993 1.52482 1.53557 1.54922 1.55365 1.55989 1.56980 1.57076 1.58588 1.59617 1.61875 1.62618 1.63486 1.64708 1.65895 1.67063 1.69536 1.72962 1.73556 1.76443 1.77774 1.81118 1.82413 1.85716 1.86914 1.89161 1.90991 1.92629 1.97225 2.00090 2.02833 2.05497 2.08178 2.17185 2.18449 2.19904 2.21921 2.24755 2.25704 2.27405 2.29903 2.31023 2.33786 2.43257 2.69816 2.71109 2.72581 2.73886 2.74574 2.75603 2.77246 2.78375 2.79582 2.81304 2.82818 2.84665 2.86574 2.90806 2.91840 2.93288 2.97184 3.01250 3.03530 3.08632 3.11572 3.13180 3.14848 3.15877 3.17569 3.18788 3.20039 3.23154 3.23569 3.25832 3.26548 3.28200 3.29180 3.29834 3.30212 3.30822 3.33547 3.34005 3.35757 3.36278 3.38848 3.39290 3.40737 3.41240 3.43054 3.43494 3.44575 3.45161 3.46199 3.46520 3.47666 3.49061 3.49807 3.50129 3.51405 3.52411 3.53920 3.55214 3.56222 3.57658 3.57988 3.60620 3.61326 3.62121 3.77401 3.78295 3.80452 3.81770 3.84972 3.87311 3.91068 3.92391 3.97326 4.00344 4.01198 4.02139 4.03152 4.03867 4.04308 4.05905 4.08905 4.11731 4.13747 4.14812 4.15684 4.15811 4.16700 4.19730 4.20195 4.22925 4.25082 4.28153 4.31292 4.32756 4.33938 4.34932 4.36715 4.37316 4.39360 4.39871 4.41120 4.44917 4.61186 4.62669 4.63301 4.64009 4.64569 4.65087 4.65594 4.68500 4.74862 4.81571 4.82549 4.83893 4.84946 4.85714 4.86790 4.87689 4.89280 4.90442 4.92891 5.02648 5.04880 5.06246 5.08690 5.12606 5.12998 5.14312 5.15572 5.15996 5.16515 5.18856 5.20222 5.22671 5.22875 5.24594 5.26467 5.27044 5.27428 5.28364 5.29807 5.30334 5.31250 5.31967 5.34326 5.35257 5.35567 5.36732 5.37517 5.38580 5.39198 5.40903 5.41655 5.43699 5.44029 5.44711 5.45353 5.45968 5.46459 5.47037 5.48588 5.53630 5.55150 5.56444 5.57086 5.57664 5.57932 5.58298 5.58460 5.59078 5.59145 5.60236 5.62051 5.63208 5.64478 5.65683 5.67028 5.69458 5.69995 5.72111 5.73546 5.76047 5.77019 5.77923 5.78604 5.79915 5.82087 5.86130 5.90849 5.92601 5.93153 5.96930 6.72027 6.79108 6.92399 6.93824 6.94354 6.96772 6.97345 6.98262 6.99267 7.00232 7.00627 7.01592 7.02667 7.04192 7.05932 7.07339 7.09980 7.11256 7.17460 14.36175 14.36911 14.37253 14.38165 14.38558 14.38724 14.39167 14.39468 14.40398 14.40511 14.41293 14.41651 14.42176 14.43244 14.43378 14.43835 14.44522 14.45182 14.45437 14.45891 14.46781 14.48061 14.49330 14.50122 14.50715 14.51051 14.51812 14.66271 14.66533 14.66681 14.66821 14.67686 14.68138 14.68514 14.69912 14.83507 14.90333 15.03628 15.03980 15.04849 15.05077 15.06123 15.06235 15.06935 15.07393 49.98554 50.00428 50.00611 50.01888 50.03346 50.04281 50.06146 50.08399 50.09283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.778108 0.292836 0.464388 0.650554 0.508150 0.472931 -0.704568 0.317120 -0.849916 0.603984 0.414273 0.553814 -0.819617 0.301218 -0.841836 0.310125 -0.743630 0.302882 -0.760615 0.357821 0.386828 -0.757502 0.298779 0.464527 -0.766209 0.315413 0.475133 0.531228 1.00000 -1.0397 1.8348 3.1607 3.7997 -32.3189 -42.0046 -46.3427 2.6396 1.2843 -14.8000 7.9032 -1.7826 -6.1206 2.6396 1.2843 -14.8000 -21.9487 38.2061 39.8420 12.0199 -34.8388 -22.9686 -13.0055 15.3656 5.6865 12.2113 -1199.6954 -662.6445 -369.4829 -15.2050 8.2242 60.5509 -40.0727 20.7105 -83.7917 -306.9838 -363.2437 -155.4112 -115.3496 -26.6650 -9.0608 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-004 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF34water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7952684 RMSD=4.414e-09 Dipole=-0.6601368,0.0196664,-1.3411119 Quadrupole=4.5321236,7.5282098,-12.0603334,-1.8420487,-5.1691829,-3.5898533 PG=C01 [X(H19O9)] 0 -3.4168786629 -1.0870075983 0.0900823926 0 -4.0415741296 -1.2746061718 0.8015173519 0 -3.1889128973 -0.1373784501 0.1906498926 0 2.0685152976 1.0876763719 0.7529325826 0 1.9678170259 -1.2636627598 -1.6694726182 0 -1.8423853431 -1.7629104416 0.4549965077 0 -2.44033847 1.4855143209 0.3892705039 0 -2.9838137703 2.2824999887 0.415448871 0 1.1938403525 1.623023942 0.8643444509 0 0.5414660601 1.0936126195 1.4625923243 0 -1.7521625795 1.6413397702 -0.2900160579 0 0.7313400775 1.6727833848 -0.0337760661 0 2.9463376262 -1.2586657537 -1.5718552105 0 3.1909708509 -2.1777746224 -1.4075788964 0 3.3443214711 0.2911399942 0.6029496681 0 4.0926666033 0.8747565485 0.4229453267 0 -0.8803818911 -1.9271149885 0.6101390758 0 -0.8013384728 -2.8449407845 0.8989639183 0 -0.597032832 0.3600616654 2.1724556914 0 -1.3579316636 0.8128899796 1.7527066687 0 -0.6096332036 -0.5303280505 1.7589144015 0 0.2057322683 -1.0854441565 -1.7455310561 0 -0.229769143 -1.5263132175 -2.4861265874 0 -0.1842898735 -1.4763033812 -0.9272036654 0 -0.2226593228 1.5556325045 -1.3128760903 0 -0.0221818259 2.1261506937 -2.0656728024 0 -0.0941088112 0.6224977419 -1.6131149231 0 3.2517009861 -0.2875360533 -0.1969444199