Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF8 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:-2.3542,1.1567,.5241;-2.545,.2548,.1895;-3.182,1.4884,.8869;2.6086,.8384,.9014;-.1371,2.3199,-1.3542;-.408,-3.0238,1.5185;-2.4037,-1.3798,-.5161;-3.1734,-1.8782,-.8087;1.7162,.8659,.416;.9553,.77,1.1187;-1.8943,-1.1597,-1.3253;1.6419,.0138,-.1805;-1.0018,2.0888,-1.7088;-1.5396,1.8869,-.9174;3.9661,.7598,1.6561;4.0901,1.5702,2.1646;-.3134,-2.1673,1.0901;-1.1285,-2.0371,.5641;-.1652,.4663,2.0386;-.2279,-.5027,1.9235;-.9749,.8044,1.5973;-.7026,-.4793,-2.4606;-.7941,.4898,-2.2854;-.7771,-.5926,-3.4135;1.4093,-1.2361,-.9234;.9207,-1.7513,-.2514;.7195,-.9998,-1.5845;4.6783,.7748,1.0058; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228840/Gau-31718.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228840/" 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/ CONF8 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 R31 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 21 7 9 15 13 17 8 11 18 10 12 19 22 25 14 23 16 28 18 20 26 20 21 23 24 27 26 27 0.9807 0.9627 1.8096 1.7829 1.786 1.0162 1.5552 0.9628 0.9623 0.9625 0.9812 1.7958 1.0402 1.0428 1.4812 1.781 1.4725 0.9779 1.7124 0.9647 0.9645 0.9788 1.8635 1.8697 0.9779 0.9821 0.989 0.9626 1.7495 0.9777 0.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 14 1 2 2 2 8 8 11 4 4 10 7 5 5 14 4 4 16 6 6 6 18 18 20 7 10 10 20 17 11 11 11 23 23 24 12 12 26 17 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 26 3 14 21 14 21 21 7 8 11 18 11 18 18 10 12 12 22 14 23 23 16 28 28 18 20 26 20 26 26 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 106.1555 100.7739 100.0304 123.2414 120.4278 102.1762 163.9648 122.0529 99.2985 98.8302 106.297 124.1409 102.0934 108.4895 108.2866 105.0033 163.4938 104.2028 103.8362 98.4176 108.9914 108.4557 104.3272 106.0094 126.9041 125.6125 99.1897 97.7243 95.272 164.4294 100.2881 105.9073 103.6157 160.1786 101.5072 122.2923 96.3731 106.4763 106.1449 121.5791 100.3395 104.2263 103.7654 160.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 9 9 1 1 13 22 9 9 9 1 1 13 22 4 10 12 14 21 23 27 4 10 12 14 21 23 27 15 19 25 13 19 22 25 15 19 25 13 19 22 25 6 5 1 4 18 2 18 6 5 1 4 18 2 18 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.5653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2459 175.0329 172.624 169.2505 171.2262 170.2087 179.8429 172.2551 184.3702 169.6348 173.6066 184.1478 187.2657 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 14 21 2 2 3 3 21 21 2 2 3 3 14 14 1 1 1 10 10 12 12 2 8 18 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 5 5 14 14 14 6 20 26 6 18 26 6 18 20 10 21 11 11 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 22 22 25 25 2 2 2 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 15 15 15 15 11 11 11 18 18 18 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 18 18 18 20 20 20 26 26 26 20 20 25 25 25 25 25 25 26 26 7 7 7 5 23 5 23 5 23 10 20 10 20 10 20 8 11 18 16 28 16 28 22 22 22 17 17 17 20 21 20 21 26 27 26 27 23 24 27 11 24 27 11 24 27 7 7 7 19 19 19 25 25 25 17 17 12 26 12 26 12 26 17 17 -176.8078 53.6928 -50.8849 -120.6123 -16.1909 122.4629 -133.1157 -18.9936 85.4278 95.9337 -6.3572 -149.5044 108.2048 -6.3109 -108.6017 -164.2995 -48.3221 55.5807 -71.2898 175.3897 175.7329 62.4124 44.5545 172.0103 -56.6412 -49.4217 171.6194 52.1452 -92.5316 160.9921 21.6366 -84.8397 93.0868 -160.5425 -21.426 84.9447 -53.5026 -171.6053 54.4527 116.54 -114.5859 18.3717 10.5877 139.4617 -87.5806 -179.7629 47.4523 -49.2018 -178.4704 -60.3797 38.3434 179.7029 63.631 -36.4108 -46.9058 62.3983 -95.7925 6.335 6.8811 109.0086 129.8401 -128.0324 44.7581 -62.8131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 622.8905891704 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= 2.32D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00142 0.00350 0.00488 0.00559 0.00607 0.00711 0.00774 0.00895 0.00959 0.01144 0.01294 0.01737 0.01747 0.01897 0.02308 0.02525 0.02688 0.03157 0.03417 0.03522 0.04154 0.04672 0.04726 0.04859 0.05242 0.05390 0.05466 0.05666 0.05696 0.05815 0.05894 0.06128 0.06305 0.06489 0.06579 0.06667 0.06776 0.06933 0.07203 0.07668 0.08292 0.08394 0.08523 0.08844 0.08952 0.09203 0.09293 0.10662 0.10817 0.11267 0.11452 0.11744 0.14188 0.15377 0.15534 0.16040 0.16318 0.16724 0.35823 0.39448 0.43878 0.44721 0.45559 0.47794 0.48020 0.48277 0.49543 0.50928 0.51253 0.52784 0.54504 0.54793 0.54887 0.54946 0.54974 0.55087 0.61821 -2.83875814e-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 R31 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.85674 1.82340 3.45032 3.41801 3.40596 1.91096 3.00874 1.83099 1.82351 1.82387 1.85860 3.40255 1.96101 1.96012 2.84725 3.38406 2.85159 1.85171 3.35255 1.82717 1.82728 1.85700 3.47489 3.45142 1.85456 1.85652 1.86515 1.82347 3.40268 1.85513 1.85683 1.86153 1.78446 1.77039 2.19247 2.17683 1.60830 2.83101 2.11027 1.76726 1.72637 1.85762 2.12799 1.82729 1.92637 1.92482 1.82790 2.85310 1.81587 1.75998 1.71647 1.93307 1.92968 1.83369 1.86049 2.20961 2.19684 1.75924 1.71673 1.62684 2.82533 1.76381 1.82998 1.80974 2.83523 1.78604 2.15788 1.63267 1.86522 1.75231 2.19822 1.75924 1.81086 1.81773 2.85604 3.13716 3.08950 2.99311 3.04463 2.92745 2.96507 2.98351 3.14967 2.97432 3.20280 2.95857 2.98062 3.32241 3.34230 3.11468 0.78657 -0.86736 -1.82487 -0.05328 2.35773 -2.15386 -0.05056 1.72103 1.68545 -0.10300 -2.52136 1.97337 -0.09982 -1.88828 -2.93213 -0.88855 0.97966 -1.33720 2.91928 2.93634 0.90964 0.80498 3.02526 -0.98304 -0.94515 2.97725 0.87358 -1.83342 2.59449 0.22309 -1.63219 1.84387 -2.58143 -0.21230 1.64559 -0.81920 -2.91618 0.95161 1.81352 -2.15972 0.17255 -0.01854 2.29141 -1.65950 -3.09146 0.85912 -0.79744 -3.09114 -0.99227 0.73817 3.08050 1.02881 -0.74119 -0.82932 1.06339 -1.71735 0.06639 0.07173 1.85547 2.15657 -2.34287 0.82618 -1.04690 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00012 -0.00060 -0.00001 -0.00004 -0.00020 -0.00004 -0.00004 -0.00004 -0.00002 0.00019 -0.00026 -0.00026 0.00034 -0.00037 0.00030 -0.00002 -0.00084 -0.00001 -0.00001 -0.00006 -0.00067 -0.00024 0.00000 -0.00004 0.00003 -0.00003 0.00013 -0.00002 -0.00011 -0.00018 -0.00022 -0.00020 -0.00081 0.00074 0.00063 -0.00005 0.00015 -0.00001 -0.00004 -0.00007 0.00031 -0.00047 0.00034 -0.00012 0.00007 0.00028 0.00001 -0.00035 -0.00010 0.00003 0.00019 -0.00013 0.00006 -0.00006 -0.00037 0.00002 0.00054 0.00002 -0.00001 0.00028 0.00008 0.00001 -0.00017 -0.00056 -0.00004 0.00051 -0.00014 -0.00058 0.00051 -0.00003 0.00053 0.00008 -0.00024 -0.00015 -0.00045 -0.00005 -0.00080 0.00035 0.00062 -0.00028 -0.00025 -0.00033 0.00012 -0.00001 -0.00011 -0.00030 0.00018 -0.00121 0.00001 -0.00055 0.00014 -0.00027 0.00098 0.00057 -0.00002 -0.00043 0.00076 0.00041 0.00088 0.00053 0.00092 0.00057 0.00056 0.00054 0.00004 0.00061 0.00062 0.00045 0.00046 0.00034 0.00048 0.00052 0.00046 0.00002 0.00032 0.00002 -0.00005 0.00007 0.00001 0.00029 0.00048 -0.00008 0.00010 -0.00032 0.00040 -0.00086 -0.00040 -0.00092 -0.00087 -0.00039 -0.00091 -0.00086 0.00000 0.00002 -0.00011 -0.00038 -0.00031 0.00025 -0.00133 -0.00169 -0.00176 -0.00023 -0.00005 0.00055 0.00059 0.00001 0.00005 -0.00049 -0.00045 0.00170 0.00112 0.00004 0.00003 -0.00001 0.00005 -0.00003 0.00011 -0.00029 0.00005 0.00003 0.00003 0.00002 -0.00009 0.00015 0.00016 -0.00006 0.00021 -0.00018 0.00002 0.00023 0.00002 0.00001 0.00004 0.00036 0.00017 0.00001 0.00004 0.00003 0.00003 0.00027 0.00001 0.00004 0.00003 -0.00002 0.00006 -0.00014 0.00017 -0.00009 0.00002 -0.00003 -0.00001 -0.00000 0.00003 0.00002 -0.00002 -0.00012 -0.00004 -0.00002 0.00005 -0.00002 -0.00009 0.00006 -0.00004 0.00004 0.00012 -0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00008 0.00008 -0.00016 -0.00024 -0.00003 0.00004 0.00009 -0.00000 -0.00005 0.00002 -0.00029 0.00017 -0.00019 -0.00028 -0.00002 -0.00007 -0.00012 0.00052 0.00011 0.00015 -0.00005 -0.00023 0.00008 0.00005 0.00008 -0.00033 0.00013 0.00002 -0.00062 -0.00011 -0.00021 -0.00005 0.00004 -0.00018 -0.00024 -0.00009 -0.00016 -0.00012 -0.00019 -0.00024 -0.00002 -0.00005 0.00018 -0.00022 0.00001 -0.00002 0.00000 -0.00002 0.00017 -0.00000 0.00034 0.00017 0.00016 0.00014 0.00017 0.00003 0.00006 0.00002 -0.00010 -0.00000 -0.00031 -0.00021 -0.00018 -0.00030 -0.00010 -0.00022 0.00022 0.00011 -0.00008 0.00013 -0.00004 0.00017 0.00014 -0.00003 0.00018 -0.00014 -0.00010 -0.00018 0.00029 0.00024 0.00029 -0.00014 -0.00014 -0.00013 0.00015 -0.00017 0.00016 -0.00008 0.00024 0.00000 0.00007 -0.00017 -0.00004 0.00032 0.00002 0.00001 0.00011 -0.00056 -0.00004 0.00007 -0.00050 0.00001 -0.00001 -0.00001 -0.00000 0.00010 -0.00012 -0.00009 0.00027 -0.00016 0.00011 0.00001 -0.00060 0.00001 0.00001 -0.00002 -0.00031 -0.00007 0.00001 -0.00001 0.00006 -0.00000 0.00041 -0.00001 -0.00007 -0.00015 -0.00024 -0.00014 -0.00096 0.00091 0.00054 -0.00003 0.00012 -0.00002 -0.00005 -0.00003 0.00032 -0.00049 0.00022 -0.00017 0.00005 0.00033 -0.00001 -0.00044 -0.00004 -0.00001 0.00023 -0.00002 0.00006 -0.00009 -0.00042 -0.00000 0.00056 0.00010 0.00007 0.00012 -0.00016 -0.00001 -0.00014 -0.00047 -0.00004 0.00047 -0.00012 -0.00087 0.00068 -0.00022 0.00025 0.00006 -0.00031 -0.00027 0.00007 0.00006 -0.00065 0.00031 0.00039 -0.00021 -0.00020 -0.00025 -0.00021 0.00012 -0.00009 -0.00092 0.00007 -0.00142 -0.00003 -0.00051 -0.00004 -0.00051 0.00089 0.00041 -0.00014 -0.00062 0.00052 0.00039 0.00083 0.00071 0.00070 0.00058 0.00054 0.00055 0.00002 0.00079 0.00062 0.00080 0.00063 0.00050 0.00061 0.00068 0.00048 0.00008 0.00034 -0.00008 -0.00005 -0.00024 -0.00020 0.00010 0.00018 -0.00019 -0.00012 -0.00010 0.00052 -0.00094 -0.00027 -0.00096 -0.00070 -0.00026 -0.00094 -0.00068 -0.00014 -0.00007 -0.00030 -0.00009 -0.00006 0.00053 -0.00147 -0.00183 -0.00189 -0.00007 -0.00021 0.00071 0.00051 0.00025 0.00005 -0.00042 -0.00062 0.00166 0.00144 1.85676 1.82341 3.45043 3.41745 3.40593 1.91103 3.00825 1.83099 1.82350 1.82386 1.85860 3.40264 1.96089 1.96003 2.84753 3.38389 2.85170 1.85171 3.35195 1.82718 1.82728 1.85697 3.47459 3.45135 1.85457 1.85651 1.86522 1.82346 3.40309 1.85512 1.85676 1.86138 1.78422 1.77026 2.19151 2.17774 1.60884 2.83099 2.11039 1.76724 1.72632 1.85759 2.12831 1.82680 1.92659 1.92465 1.82795 2.85344 1.81586 1.75954 1.71643 1.93306 1.92991 1.83367 1.86055 2.20953 2.19643 1.75923 1.71729 1.62695 2.82540 1.76392 1.82982 1.80972 2.83510 1.78556 2.15783 1.63314 1.86510 1.75144 2.19890 1.75903 1.81112 1.81780 2.85573 3.13689 3.08958 2.99317 3.04398 2.92776 2.96546 2.98330 3.14947 2.97407 3.20259 2.95869 2.98053 3.32149 3.34237 3.11326 0.78654 -0.86787 -1.82491 -0.05379 2.35862 -2.15345 -0.05070 1.72042 1.68597 -0.10261 -2.52052 1.97408 -0.09912 -1.88770 -2.93158 -0.88800 0.97968 -1.33642 2.91990 2.93714 0.91027 0.80549 3.02587 -0.98236 -0.94467 2.97733 0.87392 -1.83350 2.59444 0.22285 -1.63239 1.84397 -2.58125 -0.21249 1.64547 -0.81930 -2.91566 0.95067 1.81324 -2.16068 0.17186 -0.01879 2.29047 -1.66017 -3.09160 0.85905 -0.79774 -3.09123 -0.99233 0.73870 3.07903 1.02698 -0.74308 -0.82940 1.06317 -1.71664 0.06691 0.07197 1.85552 2.15615 -2.34349 0.82783 -1.04546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.001632 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.255637e-07 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 R31 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 21 7 9 15 13 17 8 11 18 10 12 19 22 25 14 23 16 28 18 20 26 20 21 23 24 27 26 27 0.9825 0.9649 1.8258 1.8087 1.8024 1.0112 1.5922 0.9689 0.965 0.9652 0.9835 1.8005 1.0377 1.0373 1.5067 1.7908 1.509 0.9799 1.7741 0.9669 0.967 0.9827 1.8388 1.8264 0.9814 0.9824 0.987 0.9649 1.8006 0.9817 0.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 14 1 2 2 2 8 8 11 4 4 10 7 5 5 14 4 4 16 6 6 6 18 18 20 7 10 10 20 17 11 11 11 23 23 24 12 12 26 17 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 26 3 14 21 14 21 21 7 8 11 18 11 18 18 10 12 12 22 14 23 23 16 28 28 18 20 26 20 26 26 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 106.6578 102.2421 101.4361 125.619 124.7231 92.1486 162.205 120.9094 101.2567 98.9135 106.4338 121.9248 104.6962 110.3731 110.2841 104.7309 163.4708 104.0417 100.8394 98.3466 110.7566 110.5628 105.0625 106.5981 126.6016 125.8699 100.7969 98.3613 93.2111 161.8794 101.0586 104.85 103.6903 162.4469 102.3323 123.6374 93.5453 106.869 100.3999 125.9489 100.7972 103.7548 104.1485 163.6391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 9 1 1 13 22 9 9 9 1 1 13 4 10 12 14 21 23 27 4 10 12 14 21 23 15 19 25 13 19 22 25 15 19 25 13 19 22 6 5 1 4 18 2 18 6 5 1 4 18 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0156 171.4927 174.4442 167.7308 169.8859 170.9425 180.4625 170.4161 183.5071 169.5137 170.7772 190.3602 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 3 14 21 2 2 3 3 21 21 2 2 3 3 14 14 1 1 1 10 10 12 12 2 8 18 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 5 5 14 14 14 6 20 26 6 18 26 6 18 20 10 21 11 11 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 22 22 25 2 2 2 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 15 15 15 15 11 11 11 18 18 18 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 18 18 18 20 20 20 26 26 26 20 20 25 25 25 25 25 25 26 7 7 7 5 23 5 23 5 23 10 20 10 20 10 20 8 11 18 16 28 16 28 22 22 22 17 17 17 20 21 20 21 26 27 26 27 23 24 27 11 24 27 11 24 27 7 7 7 19 19 19 25 25 25 17 17 12 26 12 26 12 26 17 178.4579 45.0671 -49.6958 -104.5575 -3.0526 135.0882 -123.4069 -2.8971 98.6078 96.5691 -5.9017 -144.4631 113.066 -5.7195 -108.1903 -167.9986 -50.9099 56.1306 -76.616 167.2627 168.2397 52.1183 46.1222 173.3347 -56.3242 -54.1533 170.5839 50.0526 -105.0473 148.6533 12.7819 -93.5175 105.6458 -147.9051 -12.1638 94.2853 -46.9366 -167.0848 54.5232 103.9068 -123.7429 9.8866 -1.062 131.2883 -95.0822 -177.1277 49.2241 -45.6902 -177.1095 -56.8529 42.294 176.4996 58.9464 -42.4669 -47.5168 60.9276 -98.3968 3.8041 4.1097 106.3107 123.5625 -134.2365 47.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0270225611 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:-2.3542,1.1567,.5241;-2.545,.2548,.1895;-3.182,1.4884,.8869;2.6086,.8384,.9015;-.1371,2.3199,-1.3542;-.408,-3.0238,1.5185;-2.4037,-1.3798,-.5161;-3.1734,-1.8782,-.8087;1.7162,.8659,.416;.9553,.77,1.1187;-1.8943,-1.1597,-1.3253;1.6418,.0138,-.1805;-1.0019,2.0888,-1.7088;-1.5396,1.8869,-.9174;3.9661,.7598,1.6561;4.0901,1.5702,2.1646;-.3134,-2.1673,1.0901;-1.1285,-2.0371,.5641;-.1652,.4663,2.0386;-.2279,-.5027,1.9235;-.9749,.8044,1.5973;-.7026,-.4793,-2.4606;-.7941,.4898,-2.2854;-.7771,-.5926,-3.4135;1.4093,-1.2361,-.9234;.9207,-1.7513,-.2514;.7195,-.9998,-1.5845;4.6782,.7748,1.0058; 0.000000 0.980691 0.000000 0.962688 1.553675 0.000000 4.987290 5.235138 5.826895 0.000000 3.129993 3.527883 3.871035 3.849805 0.000000 4.717303 4.133024 5.334227 4.939300 6.072915 0.000000 2.741954 1.786005 3.286486 5.661490 4.419035 3.290114 0.000000 3.414306 2.437347 3.769482 6.613220 5.209627 3.791490 0.962462 0.000000 4.082289 4.310812 4.959992 1.016182 2.946564 4.567020 4.783937 5.739169 0.000000 3.384730 3.658031 4.205598 1.668840 3.116196 4.051048 4.310125 5.270052 1.040182 0.000000 2.999571 2.172306 3.682994 5.406125 3.898217 3.710922 0.981216 1.555357 4.491227 4.221018 0.000000 4.215611 4.210085 5.155858 1.668861 3.140040 4.039249 4.291996 5.211562 1.042819 1.652593 3.897666 0.000000 2.771951 3.057581 3.442498 4.627308 0.962813 6.075100 3.926746 4.611146 3.660372 3.683036 3.390638 3.691939 0.000000 1.809643 2.213609 2.472150 4.649128 1.531428 5.597212 3.402843 4.105708 3.663414 3.408478 3.094190 3.764676 0.977880 0.000000 6.433217 6.693358 7.226196 1.555228 5.322768 5.785109 7.061951 8.000402 2.571215 3.058414 6.849647 3.054835 6.145717 6.181101 0.000000 6.662689 7.046672 7.383871 2.079898 5.550868 6.461814 7.619564 8.572577 3.031268 3.400129 7.446079 3.730375 6.418691 6.425848 0.964736 0.000000 3.941354 3.414327 4.651277 4.196133 5.112777 0.962289 2.751252 3.445070 3.711375 3.199683 3.057574 3.192935 5.140295 4.687238 5.215613 5.874867 0.000000 3.421110 2.720161 4.092679 4.727325 4.862668 1.550373 1.795772 2.468025 4.067162 3.539681 2.219436 3.526382 4.712213 4.214403 5.913570 6.542757 0.978828 0.000000 2.749953 3.021148 3.387044 3.020770 3.866153 3.537003 3.865951 4.759485 2.516370 1.481174 4.116965 2.897328 4.168371 3.555932 4.159352 4.397910 2.803127 3.060904 0.000000 3.038643 2.991572 3.710233 3.299808 4.326506 2.559720 3.384524 4.246457 2.815229 1.915078 3.709876 2.861782 4.528678 3.937201 4.388113 4.795857 1.863489 2.239041 0.977892 0.000000 1.782866 2.179317 2.417410 3.650513 3.421964 3.870773 3.358448 4.221218 2.939613 1.988945 3.639362 3.260832 3.546955 2.795428 4.941555 5.153808 3.086427 3.027437 0.982140 1.540473 0.000000 3.783194 3.310055 4.607006 4.899287 3.062533 4.732267 2.736028 3.284879 3.991863 4.137693 1.781009 3.307281 2.692544 2.946305 6.346594 6.968639 3.950764 3.428802 4.628750 4.409780 4.264818 0.000000 3.282043 3.040730 4.094150 4.675004 2.155926 5.192680 3.035896 3.667243 3.706880 3.837568 2.202947 3.254383 1.712430 2.092589 6.186147 6.695136 4.322675 3.823130 4.369523 4.361262 3.899631 0.989033 0.000000 4.588282 4.101904 5.348598 5.668319 3.624012 5.511039 3.414752 3.765591 4.796852 5.039779 2.435216 4.083093 3.185421 3.600032 7.073119 7.712525 4.793503 4.246313 5.587615 5.365992 5.205743 0.962571 1.563569 0.000000 4.688797 4.370104 5.637348 3.011975 3.901493 3.530056 3.837353 4.628815 2.511347 2.898400 3.328776 1.472519 4.181560 4.295211 4.144296 4.959636 2.808776 3.048697 3.761744 3.365018 4.025198 2.719473 3.112666 3.375649 0.000000 4.447807 4.028626 5.350075 3.299206 4.348525 2.552837 3.355499 4.133718 2.815755 2.869738 3.070363 1.908121 4.535077 4.442191 4.383987 5.187965 1.869671 2.223899 3.367665 2.758357 3.680067 3.022173 3.478557 3.771490 0.977671 0.000000 4.306289 3.921463 5.245940 3.623198 3.436097 3.872512 3.322645 4.065394 2.911447 3.239601 2.631410 1.961983 3.538049 3.725740 4.913111 5.658768 3.095745 3.017833 4.007345 3.667534 4.031135 1.749458 2.236304 2.398095 0.984237 1.543533 0.000000 7.059310 7.287815 7.893426 2.073302 5.580688 6.368813 7.557274 8.483999 3.021535 3.724631 7.237014 3.347568 6.431128 6.602782 0.964452 1.523606 5.794775 6.466833 4.961900 5.152139 5.684046 6.522414 6.392200 7.152752 4.295567 4.699084 5.052820 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:1.7888,-.4996,1.9244;2.2098,.1246,1.2959;2.3554,-.5193,2.7024;-2.8328,-.529,.05;.3685,-2.6643,.1654;.1581,3.3952,-.1789;2.5692,1.1575,-.1161;3.4484,1.514,-.2776;-1.8326,-.7086,.0518;-1.4068,-.1967,.8509;2.3984,.5102,-.8335;-1.42,-.2708,-.8;1.3248,-2.5589,.1278;1.5259,-1.9335,.8521;-4.3562,-.216,.0415;-4.7736,-.6674,.7849;.1325,2.4351,-.1198;1.0655,2.1391,-.1294;-.7137,.6386,1.8587;-.4875,1.4183,1.3135;.1543,.2065,2.0154;1.6778,-.764,-1.8479;1.5681,-1.4981,-1.1943;2.1376,-1.1396,-2.6057;-.7549,.4504,-1.8981;-.5112,1.2796,-1.4412;.1041,-.0171,-2.0092;-4.748,-.6272,-.7379; 0.9150541 0.5247554 0.5087262 -19.16507 -19.15244 -19.13601 -19.13580 -19.13341 -19.13297 -19.13113 -19.13060 -19.12955 -1.07347 -1.04137 -1.03740 -1.02957 -1.02632 -1.02030 -1.01630 -1.01321 -1.00396 -0.57206 -0.56186 -0.55993 -0.55076 -0.54916 -0.54543 -0.53846 -0.53469 -0.53367 -0.53192 -0.45393 -0.44031 -0.42847 -0.42332 -0.41520 -0.40073 -0.39790 -0.39600 -0.37553 -0.35216 -0.33908 -0.33522 -0.33375 -0.33304 -0.33080 -0.33018 -0.32871 0.00165 0.02815 0.04327 0.04929 0.05997 0.08048 0.08770 0.09368 0.10349 0.10417 0.12123 0.12789 0.13225 0.14141 0.14594 0.14794 0.15655 0.15927 0.16164 0.16962 0.17980 0.18860 0.19533 0.19739 0.20666 0.21093 0.21730 0.22520 0.22596 0.23515 0.24013 0.24482 0.25170 0.25618 0.26752 0.26922 0.27377 0.27558 0.28175 0.28759 0.29350 0.29876 0.30011 0.30649 0.31621 0.32147 0.34573 0.36189 0.39709 0.44136 0.44785 0.46166 0.46656 0.47984 0.48391 0.49946 0.50035 0.50908 0.52867 0.53979 0.54920 0.55860 0.56810 0.57431 0.58113 0.59481 0.60343 0.61432 0.62323 0.64755 0.65481 0.65871 0.68267 0.68953 0.91352 0.92144 0.93065 0.93593 0.94922 0.95857 0.97053 0.97408 0.98364 0.99620 1.00620 1.00873 1.02018 1.02603 1.03963 1.04776 1.05650 1.05948 1.06572 1.08104 1.09142 1.09918 1.11584 1.11895 1.12354 1.14204 1.18913 1.19088 1.20927 1.24898 1.26264 1.26484 1.27673 1.28471 1.28605 1.29495 1.31552 1.31808 1.32706 1.34826 1.38503 1.39559 1.40437 1.40641 1.43352 1.44574 1.47129 1.47870 1.50343 1.51643 1.54217 1.55223 1.56808 1.56979 1.58524 1.59467 1.60646 1.61451 1.63051 1.64633 1.66352 1.67269 1.68215 1.70942 1.71716 1.75958 1.76601 1.78071 1.81311 1.82950 1.85630 1.86619 1.91295 1.96556 2.02814 2.03799 2.04477 2.04978 2.05378 2.07026 2.16687 2.19128 2.24508 2.25251 2.26232 2.29902 2.30311 2.33260 2.34069 2.37257 2.42375 2.45835 2.48365 2.53862 2.56132 2.56484 2.57671 2.58434 2.63246 2.66057 2.68314 2.69606 2.69727 2.71447 2.76932 2.78806 2.80168 2.81278 2.83301 2.86712 2.88859 2.91904 3.06456 3.07474 3.08786 3.09326 3.10013 3.12012 3.12728 3.13460 3.14084 3.14466 3.15145 3.16436 3.18000 3.18465 3.18876 3.20428 3.27214 3.28870 3.29411 3.31546 3.32088 3.32825 3.33523 3.34312 3.34425 3.38625 3.45427 3.63574 3.66550 3.69157 3.70181 3.70701 3.71822 3.74938 3.76684 3.86614 3.89741 3.90133 3.90846 3.91504 3.92279 3.93072 3.94454 3.94745 3.99054 4.95625 4.97980 5.00363 5.00944 5.01627 5.02286 5.04141 5.04906 5.21712 5.37429 5.39838 5.39953 5.42688 5.45649 5.46750 5.49688 5.51043 5.58523 5.63852 5.64612 5.65987 5.67350 5.67533 5.69508 5.71499 5.77324 5.77794 49.84121 49.89376 49.91192 49.91933 49.92264 49.92900 49.93759 49.95340 49.97790 1-A. 0.8237 0.9948 -0.3958 1.3508 -4.0650 -48.7609 -51.8754 20.1709 -0.7276 0.4773 30.8355 -13.8605 -16.9750 20.1709 -0.7276 0.4773 -98.8145 69.1215 3.9056 -5.6217 -33.2685 -0.4282 40.3673 -23.4532 -9.4743 4.3385 -465.1874 -584.4765 -571.5354 354.1623 -6.7449 96.5940 -2.8246 10.0248 13.9455 -347.1708 -224.7081 -211.1379 -0.8004 -16.2810 -11.6189 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:-2.3654,1.1593,.5556;-2.5912,.2839,.1708;-3.1978,1.5656,.826;2.5294,.9515,.8024;.3185,1.8903,-.8826;-.6014,-3.1142,1.4921;-2.4531,-1.3341,-.6111;-3.2372,-1.8021,-.9239;1.6117,.8124,.401;.9063,.6784,1.1501;-1.9218,-1.1167,-1.4097;1.5878,-.0694,-.1447;-.5177,2.0156,-1.3559;-1.2031,1.8367,-.6789;3.9695,1.1688,1.4458;4.056,2.0655,1.7971;-.4803,-2.2541,1.0718;-1.2807,-2.0938,.5247;-.217,.3296,2.0918;-.3134,-.6321,1.9217;-1.0198,.7199,1.6816;-.675,-.4629,-2.5165;-.6296,.4853,-2.2464;-.7538,-.4766,-3.4781;1.3299,-1.3779,-.8507;.784,-1.8438,-.1809;.6908,-1.1397,-1.558;4.6577,1.096,.7704; 0.000000 0.982544 0.000000 0.964900 1.562035 0.000000 4.905445 5.202399 5.760095 0.000000 3.131433 3.486565 3.922851 2.934084 0.000000 4.717206 4.153589 5.393116 5.177621 5.615215 0.000000 2.754309 1.802357 3.320861 5.661081 4.260532 3.319877 0.000000 3.423297 2.442776 3.795399 6.619335 5.126169 3.808723 0.965150 0.000000 3.995240 4.242261 4.886671 1.011235 2.117051 4.637591 4.706936 5.665933 0.000000 3.359829 3.653311 4.211334 1.682293 2.438433 4.095663 4.293950 5.255723 1.037722 0.000000 3.039666 2.215375 3.717696 5.383656 3.786605 3.762214 0.983529 1.560752 4.414269 4.215804 0.000000 4.198542 4.205703 5.149468 1.680995 2.448689 4.091767 4.259823 5.185497 1.037251 1.643217 3.874803 0.000000 2.793029 3.103057 3.485110 3.882670 0.968916 5.867989 3.939696 4.707106 3.011395 3.177332 3.433032 3.201124 0.000000 1.825832 2.249410 2.513314 4.112165 1.536125 5.439421 3.408984 4.175888 3.184165 3.022654 3.126204 3.421691 0.979882 0.000000 6.397123 6.741714 7.204949 1.592159 4.389948 6.264181 7.193453 8.147240 2.603375 3.116281 6.934285 3.120133 5.357292 5.631721 0.000000 6.602813 7.071351 7.335586 2.135653 4.602250 6.972398 7.728270 8.692101 3.081208 3.501929 7.492924 3.797419 5.555369 5.817358 0.966894 0.000000 3.933434 3.421877 4.694222 4.405308 4.651204 0.964959 2.751520 3.433308 3.772302 3.244796 3.086973 3.244923 4.911766 4.508040 5.626459 6.305824 0.000000 3.429357 2.737904 4.142133 4.885505 4.517868 1.561586 1.800550 2.451819 4.102193 3.586020 2.260053 3.574169 4.583269 4.111438 6.249645 6.884755 0.982680 0.000000 2.768401 3.054344 3.466293 3.097105 3.401394 3.516734 3.882569 4.770778 2.536980 1.506701 4.154366 2.901397 3.849592 3.304639 4.318349 4.621558 2.790271 3.075764 0.000000 3.047343 3.015465 3.788184 3.441262 3.824397 2.535432 3.389225 4.244424 2.847025 1.949495 3.730989 2.863747 4.218383 3.694594 4.670440 5.136586 1.838833 2.241420 0.981391 0.000000 1.808734 2.222981 2.488127 3.663862 3.120254 3.861550 3.395596 4.250393 2.928105 1.998512 3.707137 3.279919 3.340237 2.617786 5.015019 5.252461 3.083508 3.053444 0.982429 1.544238 0.000000 3.863558 3.383971 4.653134 4.825348 3.032201 4.806682 2.747934 3.300632 3.920140 4.152993 1.790765 3.301640 2.741353 2.990679 6.319313 6.883512 4.015234 3.503713 4.698359 4.456180 4.375188 0.000000 3.364270 3.119467 4.147517 4.414951 2.175482 5.189784 3.051128 3.712151 3.484132 3.732609 2.221712 3.105126 1.774092 2.147619 5.937249 6.387632 4.305440 3.841209 4.360541 4.326865 3.954280 0.986997 0.000000 4.641655 4.155663 5.354401 5.580464 3.672713 5.628829 3.441337 3.801043 4.722792 5.050804 2.460144 4.093989 3.281948 3.659158 7.018650 7.577886 4.892425 4.349256 5.653538 5.420035 5.303353 0.964936 1.567802 0.000000 4.697908 4.379477 5.654669 3.097948 3.421246 3.497656 3.790874 4.587299 2.538397 2.900190 3.309704 1.508998 3.896735 4.096283 4.327453 5.128274 2.782131 3.036399 3.737185 3.307996 4.041586 2.762593 3.042897 3.472387 0.000000 4.413576 4.005292 5.337800 3.439009 3.827837 2.516405 3.305125 4.089423 2.842383 2.854492 3.059376 1.948286 4.239076 4.212216 4.676468 5.468189 1.826413 2.196228 3.300095 2.663333 3.646241 3.080695 3.418947 3.886598 0.981693 0.000000 4.369552 3.973231 5.303100 3.650333 3.126598 3.856365 3.289137 4.033516 2.914870 3.268924 2.616843 1.986870 3.384859 3.635778 5.010177 5.731902 3.086858 3.022381 4.037795 3.657097 4.108432 1.800622 2.204096 2.492664 0.982593 1.549445 0.000000 7.026661 7.318816 7.869699 2.133412 4.710864 6.775348 7.640572 8.578962 3.081354 3.793646 7.275890 3.408819 5.670194 6.082648 0.966953 1.534865 6.141102 6.745402 5.108407 5.387360 5.762463 6.455402 6.118000 7.057445 4.452244 4.955120 5.114351 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:1.6672,-.6501,2.0138;2.2303,-.1885,1.354;2.2272,-.8281,2.7791;-2.8013,-.2359,.0329;-.5008,-2.0455,.2365;.905,3.3589,-.3524;2.7896,.6334,-.1493;3.7275,.8021,-.3026;-1.8014,-.3856,.0489;-1.3668,.1585,.8183;2.5068,-.0106,-.8368;-1.3679,-.0117,-.8161;.3777,-2.4478,.3089;.8294,-1.9109,.993;-4.3746,.008,.0173;-4.8062,-.4936,.7223;.7009,2.422,-.2447;1.5614,1.948,-.2221;-.5577,.9815,1.7868;-.1583,1.6441,1.1829;.1994,.4066,2.0346;1.5573,-1.1739,-1.8125;1.1756,-1.7664,-1.1216;1.9429,-1.7443,-2.4886;-.5563,.601,-1.931;-.1524,1.3653,-1.4658;.1887,-.0284,-2.0507;-4.7621,-.3271,-.8028; 0.9206326 0.5329798 0.5221757 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= 2.56D-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 3.24064687e-01 3.91385340e-01 -1.55735465e-01 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 0.001632167 0.001428265 -0.000146076 -0.000369619 -0.002315292 -0.000707598 -0.002075770 0.001494565 0.001066465 -0.002730841 0.000102960 -0.001249977 0.003348003 0.001369369 0.000811525 0.000080739 -0.002382621 0.001443687 0.000845540 0.000561879 0.001968215 -0.002408516 -0.001520000 -0.000363568 0.000713759 0.001272137 -0.000056772 0.001544517 -0.000139314 -0.001480437 0.001604308 0.000448697 -0.002023679 0.000673756 0.001664106 0.001244814 -0.000696192 0.000620356 -0.002208249 -0.001791574 -0.000768255 0.002548799 0.000987907 -0.000340806 0.001118339 -0.000122445 0.001890410 0.002270216 0.002673369 0.001615535 0.000334710 -0.002715028 0.000421029 -0.001364506 -0.000601108 0.000739225 0.002074807 0.000069169 -0.002401111 -0.000128363 -0.001452390 0.000854372 -0.000461785 0.000025977 -0.000833393 0.000942619 -0.000231678 0.000655026 -0.000201738 -0.000222340 -0.000771176 -0.002565273 0.000852405 -0.001270223 -0.001544954 -0.000898554 -0.001122822 0.001827394 -0.000959625 -0.000120589 -0.001072085 0.002224063 -0.001152326 -0.002076532 0.003348003 0.001435350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.770443619736 -688.770446063304 -0.000002443569 -688.770446067253 -0.000000003948 -688.770446092860 -0.000000025608 -688.770446093452 -0.000000000591 -688.770446093525 -0.000000000073 -688.770446094 6 6.863428391132e+02 -2.866730069696e+03 8.651296836733e+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) PT23828.600S Tue Aug 1 12:46:31 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 -0.737692 0.390938 0.356824 0.552537 0.300537 0.369316 -0.722358 0.364433 -0.740251 0.478759 0.390290 0.476060 -0.647900 0.370212 -0.643466 0.338344 -0.746372 0.386729 -0.708012 0.362742 0.405149 -0.781041 0.416063 0.360041 -0.703802 0.361933 0.412628 0.337359 1.00000 -19.17650 -19.15143 -19.13637 -19.13522 -19.13478 -19.13464 -19.13133 -19.13072 -19.12472 -1.08058 -1.03851 -1.03533 -1.02729 -1.02478 -1.01904 -1.01482 -1.01089 -1.00269 -0.58333 -0.56620 -0.55781 -0.55046 -0.55011 -0.54612 -0.53563 -0.53473 -0.53276 -0.52888 -0.45423 -0.43638 -0.42778 -0.42126 -0.41470 -0.40137 -0.39840 -0.39542 -0.37369 -0.35223 -0.33924 -0.33559 -0.33476 -0.33355 -0.33087 -0.32977 -0.32532 0.00176 0.02748 0.04641 0.04818 0.06088 0.08473 0.08707 0.09181 0.10308 0.10430 0.12146 0.13122 0.13729 0.14104 0.14472 0.14994 0.15079 0.16111 0.16369 0.16961 0.17961 0.18808 0.19635 0.20252 0.20846 0.21165 0.21759 0.22417 0.22645 0.23826 0.24267 0.24549 0.24875 0.25021 0.26136 0.26579 0.26864 0.26958 0.27873 0.28185 0.28490 0.29241 0.29695 0.30827 0.31099 0.31509 0.34286 0.38221 0.42931 0.44179 0.44483 0.46579 0.47353 0.48064 0.49374 0.50575 0.51028 0.51813 0.52196 0.54459 0.54538 0.55627 0.55874 0.57820 0.58100 0.58809 0.59908 0.62396 0.62650 0.63811 0.65900 0.67200 0.68211 0.70177 0.91255 0.91962 0.92456 0.92705 0.94255 0.95256 0.97174 0.98115 0.98651 0.99220 1.00726 1.01202 1.01667 1.02775 1.03491 1.04366 1.05129 1.05760 1.07068 1.07575 1.09169 1.09927 1.10418 1.10980 1.11951 1.13821 1.17152 1.18461 1.22949 1.25422 1.26235 1.27517 1.27941 1.28132 1.28381 1.29965 1.30870 1.32356 1.33399 1.34571 1.38187 1.40048 1.40993 1.42451 1.43280 1.44677 1.45703 1.48908 1.50802 1.52522 1.53482 1.53844 1.55532 1.56773 1.57841 1.59476 1.61003 1.62890 1.63417 1.64604 1.65875 1.66673 1.68175 1.70937 1.72295 1.76323 1.77084 1.78354 1.81125 1.84279 1.85499 1.86947 1.89771 1.96516 2.04163 2.04540 2.04797 2.05375 2.06082 2.11599 2.18838 2.20013 2.21835 2.21998 2.25893 2.28915 2.32545 2.33381 2.35453 2.36736 2.41733 2.44080 2.48585 2.53102 2.55568 2.56019 2.56215 2.56521 2.59986 2.66190 2.67936 2.68191 2.70423 2.72047 2.76824 2.78860 2.79960 2.82164 2.84509 2.86231 2.89352 2.91970 3.06570 3.07187 3.09289 3.09803 3.10411 3.11347 3.11984 3.12761 3.13559 3.14333 3.15144 3.16109 3.17075 3.17922 3.18764 3.19778 3.26261 3.28491 3.28996 3.30587 3.31807 3.32758 3.34144 3.34290 3.36221 3.38373 3.48144 3.64302 3.67073 3.69688 3.70274 3.70912 3.72283 3.74053 3.76128 3.85363 3.88921 3.89740 3.90128 3.91097 3.91790 3.92027 3.93763 3.94595 3.98454 4.95650 4.98280 5.00463 5.00898 5.01088 5.03137 5.03856 5.05323 5.23184 5.36116 5.38825 5.39661 5.42483 5.45889 5.47495 5.48256 5.50481 5.58366 5.63393 5.63653 5.66025 5.66456 5.67929 5.69416 5.71529 5.73109 5.75012 49.84353 49.90263 49.91459 49.92205 49.92486 49.92988 49.93397 49.94650 49.97973 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 -0.746620 0.386764 0.371348 0.572804 0.330138 0.373426 -0.727500 0.369722 -0.769082 0.493740 0.393604 0.492526 -0.678839 0.369249 -0.643762 0.336583 -0.743721 0.381634 -0.691227 0.365343 0.377352 -0.768727 0.395331 0.368884 -0.701398 0.369442 0.387621 0.335366 1.00000 5.72891676e-01 1.34714205e-01 -3.23881138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4561 0.3424 -0.8232 1.7074 1.7287 -53.9274 -52.6012 14.0118 0.4387 1.2224 36.6620 -18.9941 -17.6679 14.0118 0.4387 1.2224 -87.7202 69.9108 10.8771 21.2593 -43.3142 -4.5181 33.5352 -33.1209 -20.6047 4.6911 -352.1409 -612.5985 -585.4273 262.9098 15.4916 62.0428 12.6791 24.6140 10.9489 -327.1934 -228.1766 -201.2216 -7.0530 -23.4474 -27.0433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7704461 8.49E-9 1.843E-5 20.0130511,-7.3188565,-12.6941945,17.491576,5.6670123,4.6079823 C01 [X(H19O9)] -0.3818965 -0.4356604 -0.34001 0.000052976 0.000008270 0.000055795 -0.000004436 -0.000018014 -0.000003229 -0.000021611 0.000020958 -0.000032289 0.000038590 0.000008059 0.000011266 0.000016812 -0.000002890 0.000008316 0.000001561 -0.000013728 -0.000000608 -0.000002880 -0.000019566 0.000003994 -0.000013953 0.000000801 -0.000011636 -0.000014680 0.000026858 0.000002228 -0.000018284 0.000004959 -0.000007657 -0.000012624 0.000017821 0.000015967 0.000000328 -0.000033181 -0.000003510 -0.000001520 0.000018141 -0.000007890 -0.000030084 0.000000870 0.000019409 -0.000000671 -0.000032995 -0.000017967 -0.000018576 0.000007407 0.000022079 -0.000018060 0.000003856 -0.000003565 0.000000571 0.000021731 -0.000027966 0.000001005 -0.000009495 0.000029229 0.000005372 0.000002033 0.000003561 -0.000016431 0.000002993 -0.000029583 -0.000001333 -0.000012414 -0.000031727 0.000033728 -0.000001307 0.000005768 -0.000019022 0.000009011 -0.000014256 -0.000008731 -0.000001399 -0.000018318 0.000032923 -0.000022587 0.000017674 0.000006915 0.000019866 0.000019710 0.000012116 -0.000006059 -0.000004795 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:-2.3654,1.1593,.5556;-2.5912,.2839,.1708;-3.1978,1.5656,.826;2.5294,.9515,.8024;.3185,1.8903,-.8826;-.6014,-3.1142,1.4921;-2.4532,-1.3341,-.6111;-3.2372,-1.8021,-.9239;1.6117,.8124,.401;.9063,.6784,1.1501;-1.9218,-1.1167,-1.4097;1.5878,-.0694,-.1447;-.5177,2.0156,-1.3559;-1.2031,1.8367,-.6789;3.9695,1.1688,1.4458;4.056,2.0655,1.7971;-.4803,-2.2541,1.0718;-1.2807,-2.0938,.5247;-.217,.3296,2.0918;-.3134,-.6321,1.9217;-1.0198,.7199,1.6816;-.675,-.4629,-2.5165;-.6296,.4853,-2.2464;-.7538,-.4766,-3.4781;1.3299,-1.3779,-.8507;.784,-1.8438,-.1809;.6908,-1.1397,-1.558;4.6577,1.096,.7704; Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF8 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:-2.3654,1.1593,.5556;-2.5912,.2839,.1708;-3.1978,1.5656,.826;2.5294,.9515,.8024;.3185,1.8903,-.8826;-.6014,-3.1142,1.4921;-2.4531,-1.3341,-.6111;-3.2372,-1.8021,-.9239;1.6117,.8124,.401;.9063,.6784,1.1501;-1.9218,-1.1167,-1.4097;1.5878,-.0694,-.1447;-.5177,2.0156,-1.3559;-1.2031,1.8367,-.6789;3.9695,1.1688,1.4458;4.056,2.0655,1.7971;-.4803,-2.2541,1.0718;-1.2807,-2.0938,.5247;-.217,.3296,2.0918;-.3134,-.6321,1.9217;-1.0198,.7199,1.6816;-.675,-.4629,-2.5165;-.6296,.4853,-2.2464;-.7538,-.4766,-3.4781;1.3299,-1.3779,-.8507;.784,-1.8438,-.1809;.6908,-1.1397,-1.558;4.6577,1.096,.7704; Optimization basicity/ CONF8 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/CONF8/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 R31 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 21 7 9 15 13 17 8 11 18 10 12 19 22 25 14 23 16 28 18 20 26 20 21 23 24 27 26 27 0.9825 0.9649 1.8258 1.8087 1.8024 1.0112 1.5922 0.9689 0.965 0.9652 0.9835 1.8005 1.0377 1.0373 1.5067 1.7908 1.509 0.9799 1.7741 0.9669 0.967 0.9827 1.8388 1.8264 0.9814 0.9824 0.987 0.9649 1.8006 0.9817 0.9826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 14 1 2 2 2 8 8 11 4 4 10 7 5 5 14 4 4 16 6 6 6 18 18 20 7 10 10 20 17 11 11 11 23 23 24 12 12 26 17 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 26 3 14 21 14 21 21 7 8 11 18 11 18 18 10 12 12 22 14 23 23 16 28 28 18 20 26 20 26 26 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 106.6578 102.2421 101.4361 125.619 124.7231 92.1486 162.205 120.9094 101.2567 98.9135 106.4338 121.9248 104.6962 110.3731 110.2841 104.7309 163.4708 104.0417 100.8394 98.3466 110.7566 110.5628 105.0625 106.5981 126.6016 125.8699 100.7969 98.3613 93.2111 161.8794 101.0586 104.85 103.6903 162.4469 102.3323 123.6374 93.5453 106.869 100.3999 125.9489 100.7972 103.7548 104.1485 163.6391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 9 9 1 1 13 22 9 9 9 1 1 13 22 4 10 12 14 21 23 27 4 10 12 14 21 23 27 15 19 25 13 19 22 25 15 19 25 13 19 22 25 6 5 1 4 18 2 18 6 5 1 4 18 2 18 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.7462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0156 171.4927 174.4442 167.7308 169.8859 170.9425 180.4625 170.4161 183.5071 169.5137 170.7772 190.3602 191.4998 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 14 21 2 2 3 3 21 21 2 2 3 3 14 14 1 1 1 10 10 12 12 2 8 18 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 5 5 14 14 14 6 20 26 6 18 26 6 18 20 10 21 11 11 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 22 22 25 25 2 2 2 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 15 15 15 15 11 11 11 18 18 18 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 18 18 18 20 20 20 26 26 26 20 20 25 25 25 25 25 25 26 26 7 7 7 5 23 5 23 5 23 10 20 10 20 10 20 8 11 18 16 28 16 28 22 22 22 17 17 17 20 21 20 21 26 27 26 27 23 24 27 11 24 27 11 24 27 7 7 7 19 19 19 25 25 25 17 17 12 26 12 26 12 26 17 17 178.4579 45.0671 -49.6958 -104.5575 -3.0526 135.0882 -123.4069 -2.8971 98.6078 96.5691 -5.9017 -144.4631 113.066 -5.7195 -108.1903 -167.9986 -50.9099 56.1306 -76.616 167.2627 168.2397 52.1183 46.1222 173.3347 -56.3242 -54.1533 170.5839 50.0526 -105.0473 148.6533 12.7819 -93.5175 105.6458 -147.9051 -12.1638 94.2853 -46.9366 -167.0848 54.5232 103.9068 -123.7429 9.8866 -1.062 131.2883 -95.0822 -177.1277 49.2241 -45.6902 -177.1095 -56.8529 42.294 176.4996 58.9464 -42.4669 -47.5168 60.9276 -98.3968 3.8041 4.1097 106.3107 123.5625 -134.2365 47.3363 -59.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00034 0.00036 0.00041 0.00055 0.00086 0.00096 0.00122 0.00181 0.00242 0.00281 0.00315 0.00365 0.00377 0.00419 0.00563 0.00590 0.00653 0.00682 0.00773 0.00794 0.00833 0.00899 0.00929 0.00993 0.01054 0.01072 0.01113 0.01159 0.01215 0.01246 0.01295 0.01329 0.01397 0.01485 0.01530 0.01648 0.01804 0.01836 0.01893 0.02022 0.02171 0.02416 0.02647 0.02896 0.03037 0.03090 0.03565 0.04015 0.04155 0.04426 0.04805 0.05295 0.05743 0.05865 0.05960 0.06173 0.06829 0.08600 0.28296 0.30019 0.38476 0.39102 0.39906 0.42121 0.42412 0.43556 0.43957 0.45720 0.46404 0.46847 0.50643 0.52008 0.52288 0.52755 0.52763 0.52773 0.52815 Angle between quadratic step and forces= 63.57 degrees. 1 2 3 0.00312464 0.00002730 0.00000000 0.00003518 0.00001352 0.00001352 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 R31 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.85674 1.82340 3.45032 3.41801 3.40596 1.91096 3.00874 1.83099 1.82351 1.82387 1.85860 3.40255 1.96101 1.96012 2.84725 3.38406 2.85159 1.85171 3.35255 1.82717 1.82728 1.85700 3.47489 3.45142 1.85456 1.85652 1.86515 1.82347 3.40268 1.85513 1.85683 1.86153 1.78446 1.77039 2.19247 2.17683 1.60830 2.83101 2.11027 1.76726 1.72637 1.85762 2.12799 1.82729 1.92637 1.92482 1.82790 2.85310 1.81587 1.75998 1.71647 1.93307 1.92968 1.83369 1.86049 2.20961 2.19684 1.75924 1.71673 1.62684 2.82533 1.76381 1.82998 1.80974 2.83523 1.78604 2.15788 1.63267 1.86522 1.75231 2.19822 1.75924 1.81086 1.81773 2.85604 3.13716 3.08950 2.99311 3.04463 2.92745 2.96507 2.98351 3.14967 2.97432 3.20280 2.95857 2.98062 3.32241 3.34230 3.11468 0.78657 -0.86736 -1.82487 -0.05328 2.35773 -2.15386 -0.05056 1.72103 1.68545 -0.10300 -2.52136 1.97337 -0.09982 -1.88828 -2.93213 -0.88855 0.97966 -1.33720 2.91928 2.93634 0.90964 0.80498 3.02526 -0.98304 -0.94515 2.97725 0.87358 -1.83342 2.59449 0.22309 -1.63219 1.84387 -2.58143 -0.21230 1.64559 -0.81920 -2.91618 0.95161 1.81352 -2.15972 0.17255 -0.01854 2.29141 -1.65950 -3.09146 0.85912 -0.79744 -3.09114 -0.99227 0.73817 3.08050 1.02881 -0.74119 -0.82932 1.06339 -1.71735 0.06639 0.07173 1.85547 2.15657 -2.34287 0.82618 -1.04690 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00006 0.00005 -0.00311 0.00123 -0.00017 0.00027 -0.00119 0.00001 0.00002 0.00003 0.00001 -0.00099 -0.00046 0.00024 0.00198 0.00054 -0.00063 0.00037 0.00030 0.00005 0.00002 0.00006 0.00091 0.00000 -0.00004 -0.00023 0.00002 0.00003 0.00211 0.00005 -0.00016 -0.00022 -0.00228 0.00163 -0.01451 0.01491 0.00062 0.00050 0.00046 -0.00043 -0.00070 0.00003 0.00102 -0.00079 -0.00004 -0.00044 0.00026 0.00089 -0.00000 0.00039 -0.00059 -0.00039 0.00058 0.00021 -0.00004 0.00019 -0.00158 0.00029 0.00023 0.00119 0.00171 -0.00057 0.00016 0.00008 -0.00014 -0.00127 -0.00300 0.00055 -0.00015 -0.00195 0.00492 -0.00021 0.00046 0.00017 -0.00174 -0.00047 0.00058 0.00108 0.00198 -0.00218 -0.00073 -0.00006 -0.00024 -0.00004 -0.00026 0.00339 -0.00161 -0.00120 -0.00015 -0.01729 0.00158 0.00106 -0.00173 -0.00093 0.01050 0.01130 0.00007 0.00087 -0.00087 0.00009 0.00965 0.01061 0.00141 0.00237 -0.00222 -0.00226 -0.00336 0.00771 0.00724 0.00785 0.00738 0.00389 0.00422 0.00498 0.00314 0.00233 0.00229 -0.00025 -0.00025 -0.00083 -0.00082 -0.00053 -0.00018 -0.00053 -0.00019 -0.00329 -0.00002 -0.00530 0.00165 -0.00373 0.00137 0.00169 -0.00368 0.00141 -0.00144 -0.00181 -0.00313 -0.00114 -0.00079 -0.00029 -0.00315 -0.00245 -0.00296 0.00230 0.00231 0.00208 0.00198 0.00079 0.00069 0.00161 0.00151 0.00189 0.00141 0.00006 0.00005 -0.00311 0.00124 -0.00017 0.00027 -0.00119 0.00001 0.00002 0.00003 0.00000 -0.00099 -0.00046 0.00024 0.00198 0.00053 -0.00063 0.00037 0.00030 0.00005 0.00002 0.00006 0.00091 0.00001 -0.00004 -0.00023 0.00002 0.00003 0.00212 0.00005 -0.00016 -0.00036 -0.00230 0.00161 -0.01451 0.01493 0.00062 0.00053 0.00047 -0.00043 -0.00071 0.00003 0.00102 -0.00079 -0.00004 -0.00044 0.00027 0.00089 -0.00000 0.00039 -0.00058 -0.00039 0.00058 0.00021 -0.00004 0.00019 -0.00158 0.00028 0.00023 0.00119 0.00171 -0.00057 0.00016 0.00008 -0.00014 -0.00127 -0.00301 0.00054 -0.00016 -0.00195 0.00493 -0.00022 0.00046 0.00017 -0.00174 -0.00047 0.00058 0.00108 0.00198 -0.00218 -0.00073 -0.00006 -0.00024 -0.00004 -0.00026 0.00339 -0.00162 -0.00119 -0.00015 -0.01729 0.00158 0.00106 -0.00170 -0.00091 0.01046 0.01126 0.00008 0.00087 -0.00089 0.00007 0.00968 0.01063 0.00142 0.00238 -0.00222 -0.00226 -0.00336 0.00771 0.00724 0.00785 0.00738 0.00389 0.00421 0.00498 0.00314 0.00233 0.00229 -0.00025 -0.00025 -0.00083 -0.00083 -0.00053 -0.00018 -0.00053 -0.00019 -0.00329 -0.00003 -0.00530 0.00165 -0.00373 0.00137 0.00169 -0.00368 0.00141 -0.00143 -0.00181 -0.00313 -0.00114 -0.00079 -0.00029 -0.00315 -0.00246 -0.00296 0.00230 0.00231 0.00209 0.00198 0.00079 0.00068 0.00161 0.00151 0.00188 0.00141 1.85680 1.82345 3.44721 3.41925 3.40579 1.91123 3.00756 1.83099 1.82353 1.82390 1.85860 3.40155 1.96055 1.96036 2.84924 3.38459 2.85096 1.85208 3.35285 1.82721 1.82729 1.85706 3.47580 3.45143 1.85452 1.85629 1.86518 1.82349 3.40480 1.85518 1.85667 1.86117 1.78217 1.77201 2.17796 2.19175 1.60892 2.83154 2.11073 1.76683 1.72566 1.85765 2.12901 1.82651 1.92633 1.92438 1.82817 2.85399 1.81587 1.76036 1.71589 1.93268 1.93026 1.83390 1.86045 2.20980 2.19527 1.75952 1.71696 1.62803 2.82703 1.76323 1.83014 1.80982 2.83509 1.78476 2.15487 1.63322 1.86506 1.75036 2.20315 1.75903 1.81133 1.81791 2.85430 3.13669 3.09008 2.99419 3.04661 2.92528 2.96434 2.98345 3.14942 2.97428 3.20255 2.96196 2.97901 3.32122 3.34215 3.09739 0.78815 -0.86630 -1.82658 -0.05419 2.36820 -2.14260 -0.05049 1.72190 1.68456 -0.10293 -2.51168 1.98401 -0.09841 -1.88590 -2.93435 -0.89081 0.97630 -1.32949 2.92652 2.94419 0.91701 0.80887 3.02948 -0.97806 -0.94201 2.97958 0.87587 -1.83367 2.59424 0.22226 -1.63301 1.84334 -2.58161 -0.21283 1.64540 -0.82249 -2.91621 0.94631 1.81516 -2.16345 0.17392 -0.01684 2.28773 -1.65808 -3.09290 0.85732 -0.80057 -3.09229 -0.99306 0.73788 3.07735 1.02635 -0.74414 -0.82702 1.06570 -1.71526 0.06838 0.07252 1.85615 2.15818 -2.34136 0.82806 -1.04549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.025278 0.003127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090125e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 626.5037763169 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) -0.0276838450 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982544 0.000000 0.964900 1.562035 0.000000 4.905445 5.202399 5.760095 0.000000 3.131433 3.486565 3.922851 2.934084 0.000000 4.717206 4.153589 5.393116 5.177621 5.615215 0.000000 2.754309 1.802357 3.320861 5.661081 4.260532 3.319877 0.000000 3.423297 2.442776 3.795399 6.619335 5.126169 3.808723 0.965150 0.000000 3.995240 4.242261 4.886671 1.011235 2.117051 4.637591 4.706936 5.665933 0.000000 3.359829 3.653311 4.211334 1.682293 2.438433 4.095663 4.293950 5.255723 1.037722 0.000000 3.039666 2.215375 3.717696 5.383656 3.786605 3.762214 0.983529 1.560752 4.414269 4.215804 0.000000 4.198542 4.205703 5.149468 1.680995 2.448689 4.091767 4.259823 5.185497 1.037251 1.643217 3.874803 0.000000 2.793029 3.103057 3.485110 3.882670 0.968916 5.867989 3.939696 4.707106 3.011395 3.177332 3.433032 3.201124 0.000000 1.825832 2.249410 2.513314 4.112165 1.536125 5.439421 3.408984 4.175888 3.184165 3.022654 3.126204 3.421691 0.979882 0.000000 6.397123 6.741714 7.204949 1.592159 4.389948 6.264181 7.193453 8.147240 2.603375 3.116281 6.934285 3.120133 5.357292 5.631721 0.000000 6.602813 7.071351 7.335586 2.135653 4.602250 6.972398 7.728270 8.692101 3.081208 3.501929 7.492924 3.797419 5.555369 5.817358 0.966894 0.000000 3.933434 3.421877 4.694222 4.405308 4.651204 0.964959 2.751520 3.433308 3.772302 3.244796 3.086973 3.244923 4.911766 4.508040 5.626459 6.305824 0.000000 3.429357 2.737904 4.142133 4.885505 4.517868 1.561586 1.800550 2.451819 4.102193 3.586020 2.260053 3.574169 4.583269 4.111438 6.249645 6.884755 0.982680 0.000000 2.768401 3.054344 3.466293 3.097105 3.401394 3.516734 3.882569 4.770778 2.536980 1.506701 4.154366 2.901397 3.849592 3.304639 4.318349 4.621558 2.790271 3.075764 0.000000 3.047343 3.015465 3.788184 3.441262 3.824397 2.535432 3.389225 4.244424 2.847025 1.949495 3.730989 2.863747 4.218383 3.694594 4.670440 5.136586 1.838833 2.241420 0.981391 0.000000 1.808734 2.222981 2.488127 3.663862 3.120254 3.861550 3.395596 4.250393 2.928105 1.998512 3.707137 3.279919 3.340237 2.617786 5.015019 5.252461 3.083508 3.053444 0.982429 1.544238 0.000000 3.863558 3.383971 4.653134 4.825348 3.032201 4.806682 2.747934 3.300632 3.920140 4.152993 1.790765 3.301640 2.741353 2.990679 6.319313 6.883512 4.015234 3.503713 4.698359 4.456180 4.375188 0.000000 3.364270 3.119467 4.147517 4.414951 2.175482 5.189784 3.051128 3.712151 3.484132 3.732609 2.221712 3.105126 1.774092 2.147619 5.937249 6.387632 4.305440 3.841209 4.360541 4.326865 3.954280 0.986997 0.000000 4.641655 4.155663 5.354401 5.580464 3.672713 5.628829 3.441337 3.801043 4.722792 5.050804 2.460144 4.093989 3.281948 3.659158 7.018650 7.577886 4.892425 4.349256 5.653538 5.420035 5.303353 0.964936 1.567802 0.000000 4.697908 4.379477 5.654669 3.097948 3.421246 3.497656 3.790874 4.587299 2.538397 2.900190 3.309704 1.508998 3.896735 4.096283 4.327453 5.128274 2.782131 3.036399 3.737185 3.307996 4.041586 2.762593 3.042897 3.472387 0.000000 4.413576 4.005292 5.337800 3.439009 3.827837 2.516405 3.305125 4.089423 2.842383 2.854492 3.059376 1.948286 4.239076 4.212216 4.676468 5.468189 1.826413 2.196228 3.300095 2.663333 3.646241 3.080695 3.418947 3.886598 0.981693 0.000000 4.369552 3.973231 5.303100 3.650333 3.126598 3.856365 3.289137 4.033516 2.914870 3.268924 2.616843 1.986870 3.384859 3.635778 5.010177 5.731902 3.086858 3.022381 4.037795 3.657097 4.108432 1.800622 2.204096 2.492664 0.982593 1.549445 0.000000 7.026661 7.318816 7.869699 2.133412 4.710864 6.775348 7.640572 8.578962 3.081354 3.793646 7.275890 3.408819 5.670194 6.082648 0.966953 1.534865 6.141102 6.745402 5.108407 5.387360 5.762463 6.455402 6.118000 7.057445 4.452244 4.955120 5.114351 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:1.6672,-.6501,2.0138;2.2303,-.1885,1.354;2.2272,-.8281,2.7791;-2.8013,-.2359,.0329;-.5008,-2.0455,.2365;.905,3.3589,-.3524;2.7896,.6334,-.1493;3.7275,.8021,-.3026;-1.8014,-.3856,.0489;-1.3668,.1585,.8183;2.5068,-.0106,-.8368;-1.3679,-.0117,-.8161;.3777,-2.4478,.3089;.8294,-1.9109,.993;-4.3746,.008,.0173;-4.8062,-.4936,.7223;.7009,2.422,-.2447;1.5614,1.948,-.2221;-.5577,.9815,1.7868;-.1583,1.6441,1.1829;.1994,.4066,2.0346;1.5573,-1.1739,-1.8125;1.1756,-1.7664,-1.1216;1.9429,-1.7443,-2.4886;-.5563,.601,-1.931;-.1524,1.3653,-1.4658;.1887,-.0284,-2.0507;-4.7621,-.3271,-.8028; 0.9206326 0.5329798 0.5221757 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= 2.56D-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 -688.770446093539 -688.770446094 1 6.863428485405e+02 -2.866730095682e+03 8.651297002320e+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= 3.66D+01 1.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.22D+00 1.74D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.08D-02 1.33D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.46D-05 4.03D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.84D-08 2.15D-05. 52 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.08D-11 6.82D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.20D-14 2.52D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 2.86D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 476 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.672 1.637 93.321 -0.171 0.026 96.007 91.919 1.501 87.404 -0.082 0.035 89.767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8916S Tue Aug 1 13:05:27 2023 -19.17650 -19.15143 -19.13637 -19.13522 -19.13478 -19.13465 -19.13133 -19.13072 -19.12472 -1.08058 -1.03851 -1.03533 -1.02729 -1.02478 -1.01904 -1.01482 -1.01089 -1.00269 -0.58333 -0.56620 -0.55781 -0.55046 -0.55011 -0.54612 -0.53563 -0.53473 -0.53276 -0.52888 -0.45423 -0.43638 -0.42778 -0.42126 -0.41470 -0.40137 -0.39840 -0.39542 -0.37369 -0.35223 -0.33924 -0.33559 -0.33476 -0.33355 -0.33087 -0.32977 -0.32532 0.00176 0.02748 0.04641 0.04818 0.06088 0.08473 0.08707 0.09181 0.10308 0.10430 0.12146 0.13122 0.13729 0.14104 0.14472 0.14994 0.15079 0.16111 0.16369 0.16961 0.17961 0.18808 0.19635 0.20252 0.20846 0.21165 0.21759 0.22417 0.22645 0.23826 0.24267 0.24549 0.24875 0.25021 0.26136 0.26579 0.26864 0.26958 0.27873 0.28185 0.28490 0.29241 0.29695 0.30827 0.31099 0.31509 0.34286 0.38221 0.42931 0.44179 0.44483 0.46579 0.47353 0.48064 0.49374 0.50575 0.51028 0.51813 0.52196 0.54459 0.54538 0.55627 0.55874 0.57820 0.58100 0.58809 0.59908 0.62396 0.62650 0.63811 0.65900 0.67200 0.68211 0.70177 0.91255 0.91962 0.92456 0.92705 0.94255 0.95256 0.97174 0.98115 0.98651 0.99220 1.00726 1.01202 1.01667 1.02775 1.03491 1.04366 1.05129 1.05760 1.07068 1.07575 1.09169 1.09927 1.10418 1.10980 1.11951 1.13821 1.17152 1.18461 1.22949 1.25422 1.26235 1.27517 1.27941 1.28132 1.28381 1.29965 1.30870 1.32356 1.33399 1.34571 1.38187 1.40048 1.40993 1.42451 1.43280 1.44677 1.45703 1.48908 1.50802 1.52522 1.53482 1.53844 1.55532 1.56773 1.57841 1.59476 1.61003 1.62890 1.63417 1.64604 1.65875 1.66673 1.68175 1.70937 1.72295 1.76323 1.77084 1.78354 1.81125 1.84279 1.85499 1.86947 1.89771 1.96516 2.04163 2.04540 2.04797 2.05375 2.06082 2.11599 2.18838 2.20013 2.21835 2.21998 2.25893 2.28915 2.32545 2.33381 2.35453 2.36736 2.41733 2.44080 2.48585 2.53102 2.55568 2.56019 2.56215 2.56521 2.59986 2.66190 2.67936 2.68191 2.70423 2.72047 2.76824 2.78860 2.79960 2.82164 2.84509 2.86231 2.89352 2.91970 3.06570 3.07187 3.09289 3.09803 3.10411 3.11347 3.11984 3.12761 3.13559 3.14333 3.15144 3.16109 3.17075 3.17922 3.18764 3.19778 3.26261 3.28491 3.28996 3.30587 3.31807 3.32758 3.34144 3.34290 3.36221 3.38373 3.48144 3.64302 3.67073 3.69688 3.70274 3.70912 3.72283 3.74053 3.76128 3.85363 3.88921 3.89740 3.90128 3.91097 3.91790 3.92027 3.93763 3.94595 3.98454 4.95650 4.98280 5.00463 5.00897 5.01088 5.03137 5.03856 5.05323 5.23184 5.36116 5.38825 5.39661 5.42483 5.45889 5.47495 5.48256 5.50481 5.58366 5.63393 5.63653 5.66025 5.66456 5.67929 5.69416 5.71529 5.73109 5.75012 49.84353 49.90263 49.91459 49.92205 49.92486 49.92988 49.93397 49.94649 49.97973 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 -0.746620 0.386764 0.371348 0.572804 0.330138 0.373426 -0.727500 0.369722 -0.769082 0.493740 0.393604 0.492526 -0.678839 0.369249 -0.643762 0.336583 -0.743721 0.381634 -0.691227 0.365343 0.377352 -0.768728 0.395331 0.368884 -0.701398 0.369442 0.387621 0.335366 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 0.011492 0.035826 0.789989 0.020548 0.028187 0.011338 0.051468 -0.004513 0.055665 1.00000 5.72891763e-01 1.34714450e-01 -3.23881030e-01 9.86720152e+01 1.63651525e+00 9.33211322e+01 -1.70838324e-01 2.60661712e-02 9.60071299e+01 -18.6386 -10.4147 -0.0015 -0.0005 0.0005 7.8674 38.5541 47.6278 63.3085 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 38.2938 46.8794 62.9294 70.0081 75.2923 78.3216 91.2687 115.1472 127.3542 137.7009 152.2022 170.8307 175.3707 195.8539 203.4128 209.7869 212.1439 219.2060 229.9793 237.7594 248.5717 275.9795 278.7104 280.5991 286.1699 324.6434 354.7295 380.4590 395.9114 407.3124 444.3029 458.3577 473.5575 528.5429 551.6761 587.8054 639.5484 668.4147 679.4674 713.1600 717.5923 733.1076 762.1477 791.7899 845.5152 921.1164 943.8180 1089.4082 1356.8429 1594.3999 1594.6679 1598.6159 1599.1322 1609.2221 1633.7148 1651.0933 1660.1736 1678.2493 1744.4191 2333.8425 2511.4250 2915.8928 3336.1539 3408.3275 3421.5397 3454.2310 3466.5456 3478.9398 3481.3228 3515.0327 3520.7390 3754.9008 3766.4712 3832.0335 3833.5809 3834.3959 3836.3890 3845.8459 5.1401 5.2574 6.3450 6.1659 6.5209 5.9685 5.1662 6.7922 5.1584 1.0461 1.5185 2.9056 2.0546 4.2650 5.0694 3.7781 4.6553 3.7680 3.0799 5.0683 1.6707 3.0838 1.6926 3.1048 1.3254 3.9268 1.2179 1.1404 1.1252 1.1455 1.0764 1.0726 1.0971 1.0712 1.0510 1.0657 1.0638 1.0326 1.0199 1.0527 1.0336 1.0346 1.0362 1.0819 1.0334 1.0546 1.0502 1.0338 1.0839 1.0739 1.0727 1.0745 1.0811 1.0720 1.0721 1.0614 1.0674 1.0397 1.0501 1.1407 1.0732 1.0615 1.0658 1.0654 1.0662 1.0556 1.0522 1.0725 1.0753 1.0673 1.0651 1.0672 1.0459 1.0669 1.0676 1.0681 1.0683 1.0821 0.0044 0.0068 0.0148 0.0178 0.0218 0.0216 0.0254 0.0531 0.0493 0.0117 0.0207 0.0500 0.0372 0.0964 0.1236 0.0980 0.1234 0.1067 0.0960 0.1688 0.0608 0.1384 0.0775 0.1440 0.0640 0.2438 0.0903 0.0973 0.1039 0.1120 0.1252 0.1328 0.1450 0.1763 0.1885 0.2170 0.2564 0.2718 0.2774 0.3154 0.3136 0.3276 0.3546 0.3996 0.4353 0.5272 0.5512 0.7229 1.1757 1.6085 1.6072 1.6179 1.6288 1.6356 1.6859 1.7048 1.7334 1.7253 1.8827 3.6608 3.9881 5.3176 6.9891 7.2923 7.3541 7.4205 7.4496 7.6478 7.6782 7.7695 7.7785 8.8654 8.7418 9.2308 9.2443 9.2521 9.2638 9.4299 6.6511 11.0531 10.5332 6.7964 1.5996 5.1248 1.0934 0.9671 14.3351 109.0895 64.7150 26.7175 19.0947 12.7187 12.8534 83.7600 80.6983 85.4170 72.2388 25.5382 128.0718 43.1979 220.4504 133.6523 32.2089 331.5447 332.6704 80.0828 50.4704 174.7820 38.8186 323.6153 60.7125 100.4926 34.8252 30.9366 438.0614 64.3091 139.8063 1113.6472 51.8246 3.9512 185.5575 289.9382 218.4563 77.2352 32.0042 112.4824 469.6145 71.5188 154.1416 255.3139 135.6728 54.1777 111.7553 35.2341 293.1169 29.8829 156.6193 3085.6639 3367.7458 1692.6479 867.5301 858.6522 301.8637 2020.7126 343.6655 780.1133 1518.4793 972.3913 610.1515 312.0911 68.3561 67.2669 181.8521 189.8558 139.2211 204.8443 0.09 0.03 -0.05 0.04 0.07 -0.06 0.14 0.00 -0.09 -0.05 0.05 -0.01 0.10 -0.14 0.02 -0.23 -0.04 0.03 -0.02 0.11 -0.06 -0.03 0.17 -0.06 -0.07 -0.10 0.04 -0.05 -0.12 0.04 0.03 0.08 -0.04 -0.01 -0.14 0.05 0.14 -0.04 0.01 0.11 0.01 -0.01 -0.01 0.34 -0.08 -0.14 0.46 -0.08 -0.16 -0.05 0.04 -0.12 0.02 0.01 -0.05 -0.13 0.06 -0.08 -0.11 0.06 -0.02 -0.10 0.03 0.10 -0.02 0.00 0.12 -0.04 0.00 0.10 -0.01 -0.01 -0.01 -0.16 0.05 -0.06 -0.13 0.04 0.02 -0.12 0.05 -0.04 0.38 -0.08 -0.10 -0.10 0.10 -0.03 -0.08 0.18 -0.22 -0.03 0.20 -0.02 0.01 0.04 0.03 -0.01 -0.14 -0.03 -0.04 -0.18 0.00 0.01 0.22 0.00 0.05 0.26 -0.02 -0.03 -0.04 0.04 -0.02 -0.07 0.05 0.04 0.17 -0.06 -0.06 -0.07 0.05 0.01 -0.13 -0.01 -0.05 -0.05 -0.01 0.09 0.26 0.07 0.08 0.29 -0.03 -0.04 -0.18 -0.02 -0.03 -0.07 0.02 0.00 -0.13 0.02 -0.01 -0.14 0.02 0.00 -0.10 0.14 0.12 -0.00 0.11 0.09 -0.04 0.24 0.15 0.03 -0.05 -0.08 -0.11 -0.07 -0.06 -0.14 -0.03 -0.06 -0.09 -0.14 0.16 0.29 -0.04 0.12 0.01 0.02 0.05 0.01 -0.04 -0.04 -0.03 -0.16 -0.00 0.06 0.06 0.08 -0.09 0.16 -0.16 -0.07 0.21 -0.13 -0.00 0.22 -0.14 0.03 -0.16 -0.00 0.13 -0.18 0.03 0.10 0.21 -0.07 -0.05 -0.11 -0.05 0.12 0.10 0.17 -0.12 0.05 0.19 -0.09 -0.19 -0.06 -0.06 -0.22 -0.05 -0.08 0.16 -0.15 0.01 0.16 -0.15 0.01 -0.09 0.09 0.04 -0.04 0.01 -0.02 -0.11 0.07 0.06 0.09 0.07 -0.15 0.10 0.09 -0.13 -0.03 0.06 -0.20 -0.08 -0.10 0.16 -0.01 -0.12 0.15 -0.09 -0.10 0.07 -0.11 -0.09 -0.08 -0.21 -0.04 -0.05 -0.22 -0.04 -0.06 -0.15 -0.17 -0.12 0.12 0.01 0.09 0.05 -0.09 -0.15 -0.04 0.06 -0.15 -0.17 -0.01 -0.01 -0.16 -0.01 0.09 0.12 0.03 0.17 0.04 0.12 0.14 -0.09 -0.02 -0.04 0.16 -0.03 0.15 0.04 -0.10 -0.17 0.03 -0.11 -0.15 0.13 -0.00 -0.02 0.09 0.02 -0.04 -0.07 0.08 -0.02 -0.09 0.05 -0.01 -0.02 0.26 0.15 -0.02 0.21 0.11 -0.04 0.22 0.14 0.09 -0.10 -0.13 0.09 -0.13 -0.16 0.09 -0.05 -0.16 0.07 -0.11 0.10 0.06 -0.06 0.03 0.09 -0.08 0.05 0.19 -0.02 -0.04 0.07 -0.01 0.26 0.03 -0.06 0.18 0.14 0.00 0.21 0.09 -0.03 0.03 0.16 0.01 0.12 0.01 -0.08 -0.05 -0.13 -0.16 0.09 -0.14 -0.13 0.05 0.09 -0.03 0.04 0.09 -0.03 0.04 -0.16 -0.08 0.03 0.04 0.01 0.02 0.20 0.08 0.04 0.17 0.04 0.09 0.12 0.05 -0.17 -0.02 0.14 -0.19 -0.05 -0.07 -0.08 -0.08 -0.12 -0.04 0.08 -0.00 0.06 0.07 -0.02 0.03 0.07 0.03 0.12 -0.20 0.08 -0.16 -0.07 0.09 -0.09 -0.14 0.08 -0.13 -0.18 0.06 -0.07 -0.13 0.05 -0.09 -0.19 0.06 -0.15 0.22 0.01 -0.20 0.13 -0.21 -0.06 0.13 -0.13 0.01 0.11 -0.26 -0.05 -0.05 0.05 0.09 -0.12 0.07 0.02 -0.07 0.04 -0.22 0.03 0.13 0.08 0.02 0.15 0.05 -0.05 0.06 0.15 -0.03 0.05 0.11 0.03 0.11 0.09 -0.03 0.01 0.12 -0.15 -0.01 -0.03 -0.07 -0.08 -0.03 -0.07 -0.06 -0.20 -0.18 -0.03 -0.25 -0.03 0.04 -0.18 -0.01 0.08 -0.13 0.22 0.04 0.03 0.19 0.01 -0.03 0.20 -0.02 -0.05 0.02 0.10 0.13 -0.03 0.06 0.07 0.00 0.14 0.09 -0.11 -0.09 0.09 -0.11 -0.04 0.00 -0.09 -0.07 0.10 0.13 -0.15 -0.26 0.11 -0.01 0.07 0.05 -0.01 0.02 0.24 -0.26 -0.09 0.02 0.10 -0.02 -0.12 0.39 -0.07 -0.17 -0.13 0.06 -0.05 -0.01 -0.02 -0.07 0.09 -0.03 0.03 0.14 -0.03 0.03 0.09 0.01 0.01 -0.03 -0.02 0.04 0.08 -0.05 -0.17 0.29 -0.05 -0.12 0.22 -0.03 0.02 -0.04 0.03 0.11 -0.13 0.03 -0.15 -0.13 0.04 -0.13 -0.10 0.03 0.00 -0.05 0.14 0.03 -0.04 0.16 -0.01 -0.06 0.16 0.12 -0.09 -0.06 0.01 0.03 -0.02 0.18 -0.20 0.07 0.07 -0.08 -0.13 0.07 -0.08 -0.13 0.06 -0.09 -0.12 0.03 -0.05 0.03 -0.12 0.09 -0.14 -0.04 0.07 -0.08 -0.15 -0.07 -0.15 0.15 -0.13 0.04 -0.14 0.03 -0.02 -0.12 -0.21 -0.00 0.24 0.03 -0.01 0.24 -0.00 -0.04 0.16 -0.12 0.04 0.09 -0.06 0.04 0.17 0.04 0.01 0.08 -0.07 0.02 -0.16 -0.02 0.00 -0.14 0.01 -0.04 0.26 0.03 -0.02 0.16 0.16 0.01 -0.04 -0.22 -0.00 -0.00 -0.14 -0.00 -0.11 0.05 0.11 -0.10 0.01 0.06 -0.10 0.06 0.11 -0.07 0.17 0.11 -0.10 0.14 0.07 -0.09 0.18 0.09 -0.14 0.00 -0.09 -0.13 -0.01 -0.07 -0.12 0.02 -0.10 0.24 0.03 -0.00 -0.01 -0.06 -0.08 -0.00 -0.03 -0.05 0.08 -0.37 -0.21 -0.04 0.21 -0.04 0.16 -0.28 0.08 -0.08 -0.12 0.05 0.06 0.00 0.01 0.06 0.02 -0.01 -0.04 0.26 -0.05 -0.05 0.19 -0.02 0.05 0.01 0.01 -0.04 0.19 -0.07 0.21 -0.18 0.09 0.17 -0.05 0.02 -0.13 -0.03 0.02 -0.01 -0.30 -0.09 -0.06 -0.13 0.00 -0.04 -0.10 0.01 -0.02 0.10 0.14 0.04 0.05 0.13 -0.08 0.03 0.13 -0.01 0.03 0.06 0.06 -0.02 0.05 0.03 0.08 0.04 -0.01 0.03 -0.18 0.01 0.02 -0.18 -0.03 -0.02 -0.08 -0.08 0.08 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 -0.02 -0.59 -0.40 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.08 0.64 -0.26 -0.02 0.06 0.02 -0.01 0.07 0.03 -0.25 0.81 0.36 0.01 0.06 0.04 -0.00 0.01 -0.02 -0.03 -0.03 -0.03 0.02 -0.01 -0.01 0.01 -0.00 -0.02 0.00 0.07 0.04 0.04 0.05 0.05 0.01 -0.01 -0.00 -0.01 0.04 0.03 -0.04 -0.07 -0.05 -0.02 -0.19 0.02 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 -0.03 0.01 -0.02 -0.02 0.00 0.07 -0.06 0.04 0.01 -0.01 0.06 0.10 -0.09 -0.10 0.03 -0.00 -0.02 0.02 -0.02 -0.04 0.07 0.01 -0.01 -0.01 0.01 -0.03 0.01 0.00 -0.03 -0.02 -0.00 -0.03 0.03 -0.05 -0.02 -0.00 -0.02 0.00 0.02 -0.03 0.02 -0.04 0.02 0.04 -0.00 0.00 0.09 -0.00 0.01 0.03 0.02 0.08 0.80 0.00 0.01 -0.01 -0.01 0.04 -0.05 -0.00 0.00 0.09 0.06 0.10 0.03 -0.01 0.01 -0.01 -0.07 -0.10 0.06 0.00 0.01 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.02 -0.07 0.01 -0.05 0.00 0.01 0.21 0.00 0.01 0.13 0.06 0.10 -0.16 0.12 0.04 -0.22 0.02 0.08 -0.09 -0.00 0.00 0.00 -0.00 0.01 0.01 0.02 -0.00 0.02 -0.07 -0.12 -0.13 -0.12 -0.07 -0.20 -0.03 -0.08 -0.07 0.08 -0.01 -0.05 -0.01 0.01 -0.04 -0.04 -0.00 -0.07 0.04 -0.05 -0.09 -0.02 -0.03 0.06 0.01 -0.01 -0.00 0.09 -0.06 -0.03 -0.10 -0.06 -0.06 -0.11 -0.08 -0.10 -0.01 -0.02 0.05 0.01 -0.00 0.04 -0.16 -0.09 -0.02 -0.06 -0.01 0.06 0.02 0.01 0.00 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.06 0.02 -0.04 0.05 -0.04 -0.00 0.02 -0.10 -0.03 0.00 -0.00 -0.02 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 0.12 -0.00 0.07 0.07 0.03 0.07 0.73 -0.04 0.45 -0.09 0.12 -0.01 -0.04 0.07 0.04 -0.12 0.14 -0.13 0.05 0.01 -0.04 0.07 -0.08 0.24 0.04 -0.07 0.24 0.10 -0.00 0.24 -0.00 -0.03 -0.06 -0.03 -0.03 -0.07 0.00 -0.18 -0.02 -0.01 0.16 -0.15 -0.11 0.45 -0.41 -0.00 -0.02 -0.05 -0.05 0.00 -0.06 -0.02 0.10 -0.10 0.03 0.02 -0.05 -0.07 -0.12 -0.04 -0.07 -0.20 0.01 -0.00 0.01 0.01 0.02 0.01 0.03 0.04 -0.18 0.02 0.06 -0.18 -0.03 -0.06 0.15 -0.05 0.03 0.03 -0.13 -0.13 0.14 0.09 0.02 0.02 -0.03 0.03 -0.02 -0.06 0.03 0.06 -0.06 0.02 0.05 0.08 0.05 0.01 0.15 -0.00 0.04 0.03 -0.07 0.04 0.03 -0.06 -0.03 -0.06 -0.07 0.00 -0.04 -0.17 0.31 0.11 0.03 0.03 -0.07 0.08 0.05 -0.03 0.16 -0.13 -0.03 -0.16 -0.02 -0.10 -0.20 0.05 -0.21 0.03 0.03 -0.05 0.01 0.01 -0.04 -0.22 -0.06 -0.05 0.09 0.02 -0.06 0.13 0.15 -0.15 0.08 0.02 -0.01 -0.00 -0.00 0.00 0.07 -0.03 0.03 0.08 -0.11 0.01 0.05 -0.19 -0.01 0.03 -0.02 0.01 0.04 -0.02 0.01 0.02 -0.06 -0.05 -0.15 0.12 0.26 -0.12 0.08 0.28 -0.26 0.18 0.15 0.12 -0.13 0.05 0.08 -0.09 0.01 0.14 -0.15 0.18 -0.04 -0.01 0.03 0.21 0.12 0.04 0.00 0.09 -0.18 0.51 0.13 -0.17 -0.02 -0.02 -0.07 -0.07 -0.08 -0.11 0.10 0.07 0.08 -0.07 -0.14 0.03 -0.01 -0.35 0.19 -0.02 -0.02 -0.06 -0.06 -0.04 -0.06 -0.10 -0.12 0.01 0.02 -0.02 -0.06 -0.10 -0.14 -0.10 -0.08 -0.17 -0.09 -0.01 0.00 0.01 0.04 -0.00 0.03 0.03 0.08 0.01 -0.01 0.02 0.03 -0.08 0.08 0.06 -0.07 0.06 0.05 -0.07 0.12 0.12 0.02 0.13 0.06 0.02 -0.02 -0.07 0.10 0.28 -0.02 0.00 -0.10 -0.03 -0.05 -0.04 -0.09 0.04 -0.07 0.03 -0.08 0.02 0.03 -0.06 -0.07 0.15 -0.00 -0.08 0.21 -0.10 -0.15 0.17 -0.05 -0.01 0.01 -0.01 -0.06 -0.04 0.28 0.20 -0.02 0.11 0.06 -0.15 0.07 0.07 -0.36 -0.04 -0.01 0.01 -0.05 -0.05 0.03 -0.01 0.02 -0.06 -0.06 -0.04 0.02 0.03 0.02 -0.07 -0.03 -0.03 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.14 0.23 -0.03 0.07 0.12 -0.07 -0.09 -0.08 0.18 -0.08 -0.03 0.25 -0.09 -0.09 0.16 -0.02 -0.04 0.05 -0.03 0.02 0.10 0.22 -0.09 0.24 -0.09 -0.09 -0.15 -0.09 -0.05 -0.25 -0.08 -0.08 -0.12 0.02 0.00 -0.01 -0.08 0.13 -0.01 -0.09 0.11 -0.03 0.07 -0.36 -0.24 0.02 0.04 0.04 -0.06 -0.07 0.00 0.35 -0.09 0.04 -0.16 0.12 0.04 -0.20 0.34 0.06 0.01 0.02 0.03 0.06 -0.01 0.04 -0.03 0.13 -0.02 0.00 -0.01 0.02 -0.07 -0.07 0.11 -0.08 0.09 -0.02 -0.02 -0.00 -0.00 -0.03 -0.02 -0.02 0.21 -0.06 -0.01 0.15 -0.19 0.01 0.06 -0.12 0.04 0.10 -0.12 0.07 0.05 -0.13 0.08 0.02 0.08 -0.10 0.06 0.01 -0.16 -0.09 0.16 -0.24 0.01 -0.08 -0.06 0.04 -0.08 -0.10 0.00 -0.09 -0.05 0.04 -0.03 -0.01 -0.08 0.18 0.13 -0.02 0.03 0.08 0.16 -0.67 -0.24 0.05 0.04 0.07 -0.06 -0.19 -0.17 -0.18 0.03 0.14 0.05 -0.02 -0.04 0.06 -0.10 -0.07 0.03 0.02 0.04 0.11 -0.01 0.05 0.00 -0.06 0.01 0.00 0.03 0.04 0.00 -0.05 -0.14 -0.10 0.05 -0.16 -0.05 0.00 -0.00 -0.08 -0.01 -0.03 -0.09 -0.01 -0.03 -0.05 0.07 -0.05 0.12 -0.08 -0.06 0.12 -0.08 -0.06 0.12 -0.02 0.07 -0.02 -0.05 0.10 -0.07 -0.08 0.05 -0.13 -0.01 0.01 0.03 0.06 0.02 -0.00 0.07 0.02 0.04 0.06 0.08 0.04 -0.04 -0.03 -0.13 -0.08 0.07 -0.11 -0.19 0.02 -0.10 -0.12 0.05 0.03 0.02 -0.02 0.01 0.09 0.07 -0.12 0.08 0.12 0.02 -0.17 -0.23 0.04 -0.26 -0.18 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.01 -0.14 -0.25 0.06 0.00 -0.02 -0.05 -0.00 0.21 -0.05 0.03 0.18 -0.02 0.00 0.00 0.02 -0.02 0.01 -0.12 0.07 -0.02 -0.11 0.08 -0.09 0.05 -0.04 -0.02 0.04 -0.02 -0.01 0.05 -0.05 -0.02 0.15 0.25 -0.02 0.20 0.13 -0.12 -0.07 0.40 -0.27 0.06 -0.06 0.05 -0.05 0.03 -0.01 0.15 0.02 0.12 -0.03 -0.01 0.01 -0.02 0.02 -0.00 0.06 0.01 0.05 -0.07 -0.10 0.01 0.04 0.01 -0.05 -0.03 -0.04 0.01 -0.13 0.00 -0.17 0.04 0.02 0.02 0.04 -0.12 -0.14 0.03 -0.00 -0.03 0.02 -0.00 -0.03 -0.16 0.05 0.07 0.08 -0.03 -0.04 -0.02 -0.01 0.02 -0.03 0.04 -0.01 -0.04 0.00 -0.00 0.01 -0.02 0.01 -0.02 0.00 0.04 0.03 0.10 0.04 0.04 0.01 -0.00 0.02 0.02 0.00 0.05 0.01 -0.02 -0.13 0.04 -0.08 -0.03 0.03 -0.04 0.75 0.06 0.40 0.06 -0.07 0.04 0.12 -0.11 0.06 0.02 -0.08 -0.12 -0.07 0.00 0.02 0.05 -0.05 0.01 0.00 -0.03 -0.02 0.10 -0.00 -0.02 0.11 -0.05 0.20 -0.01 0.03 0.11 -0.01 -0.07 -0.64 -0.00 -0.00 -0.01 0.01 -0.03 0.03 0.09 -0.03 0.21 0.15 0.11 0.20 0.01 0.00 -0.02 -0.01 -0.12 0.21 -0.01 0.00 -0.01 0.05 -0.07 0.00 -0.11 0.01 0.01 -0.32 0.09 -0.07 0.00 0.00 0.02 -0.00 -0.01 -0.01 -0.13 -0.04 -0.08 -0.13 0.05 0.01 -0.10 0.03 -0.01 -0.03 0.05 0.00 -0.06 0.06 -0.00 -0.12 0.04 -0.04 0.14 0.05 -0.14 0.12 -0.02 -0.02 0.12 0.03 -0.08 0.06 0.00 -0.07 0.00 -0.03 -0.01 -0.08 0.03 -0.04 0.04 0.15 0.00 0.11 -0.07 -0.00 0.00 0.04 0.03 -0.01 0.09 0.85 -0.00 0.03 -0.00 0.05 -0.14 0.13 0.09 -0.05 0.02 0.04 -0.03 0.05 -0.01 0.02 0.00 0.10 0.00 0.03 -0.01 0.02 0.00 0.02 -0.03 0.03 -0.10 0.01 0.00 -0.15 0.05 -0.00 0.01 -0.03 -0.12 0.04 0.03 -0.02 -0.03 0.01 0.05 0.02 -0.10 -0.03 -0.07 -0.02 0.10 -0.02 -0.01 -0.02 -0.02 0.02 0.01 0.09 -0.03 0.07 0.04 0.03 0.01 0.02 0.09 -0.09 0.07 0.06 -0.01 -0.15 0.07 0.00 0.02 -0.01 0.02 -0.08 0.03 -0.03 0.12 0.01 -0.05 -0.21 0.16 0.06 0.02 -0.01 0.04 -0.13 0.05 0.37 -0.00 0.04 -0.02 0.09 -0.31 0.16 -0.18 0.11 0.11 -0.11 0.09 0.11 -0.07 0.03 0.01 -0.14 0.01 0.15 0.01 -0.02 -0.00 0.04 -0.05 0.00 0.19 -0.02 0.00 0.29 -0.12 -0.00 0.01 -0.03 -0.09 0.08 0.10 -0.04 -0.10 -0.08 -0.07 -0.03 -0.14 -0.11 -0.14 -0.10 -0.00 -0.06 0.03 -0.03 -0.01 -0.00 -0.03 0.19 0.07 0.08 0.09 0.00 0.02 0.10 -0.00 0.02 0.07 -0.03 0.05 0.34 -0.16 -0.01 0.03 0.03 -0.04 0.25 -0.02 0.12 -0.20 -0.11 0.10 -0.02 0.01 0.01 -0.02 -0.03 -0.01 0.19 0.01 0.23 0.02 -0.08 0.05 -0.20 0.58 -0.54 -0.02 0.01 0.03 -0.02 0.01 0.04 -0.04 -0.04 0.04 -0.00 -0.00 0.04 -0.01 -0.01 0.00 0.00 0.06 -0.06 0.01 -0.00 -0.00 0.02 -0.01 -0.00 -0.03 0.03 -0.05 -0.12 -0.15 0.05 -0.03 -0.01 0.00 -0.09 0.02 -0.00 0.01 0.01 -0.07 -0.01 0.01 -0.00 -0.01 -0.03 -0.04 0.06 0.06 -0.01 0.04 0.01 0.01 -0.01 0.06 -0.04 0.07 0.04 0.04 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.07 -0.07 -0.05 0.26 0.13 0.01 0.19 0.37 -0.12 0.07 0.02 -0.01 0.01 0.00 0.01 -0.00 0.03 -0.04 0.21 0.19 -0.02 0.23 0.22 0.04 -0.01 -0.00 0.02 0.19 0.23 -0.09 0.01 -0.02 -0.00 0.16 -0.13 -0.02 -0.04 0.03 0.00 0.18 -0.18 -0.02 0.02 0.03 0.00 0.00 -0.01 0.01 -0.16 -0.11 -0.13 -0.09 -0.02 0.02 -0.16 -0.07 -0.02 0.01 -0.03 0.02 0.11 -0.12 -0.01 0.09 0.07 -0.03 -0.16 -0.08 0.14 -0.08 -0.02 -0.02 -0.18 -0.10 0.08 0.17 -0.20 -0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.03 0.02 0.05 -0.00 0.03 0.12 -0.03 -0.11 -0.21 0.10 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.05 0.01 -0.05 0.01 0.03 -0.06 -0.00 0.06 0.00 -0.03 0.05 -0.07 0.02 -0.00 0.01 -0.00 -0.08 0.03 0.02 -0.07 0.08 -0.00 0.55 -0.46 -0.00 -0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 0.02 0.03 0.02 0.01 0.01 -0.01 -0.07 0.11 0.04 -0.05 -0.12 0.06 0.00 0.01 -0.01 -0.01 0.01 0.00 0.03 0.04 -0.06 0.32 -0.44 0.02 0.01 0.00 -0.02 0.18 0.04 0.15 -0.21 -0.08 0.13 -0.01 -0.02 0.05 0.12 0.24 -0.23 -0.13 0.02 0.00 -0.01 0.02 0.00 0.02 -0.31 -0.15 -0.01 -0.04 -0.01 0.00 -0.04 -0.01 -0.26 -0.02 0.14 -0.05 0.00 -0.01 -0.00 0.01 0.02 0.06 0.12 -0.11 -0.03 0.03 0.01 0.00 -0.09 -0.05 0.02 -0.02 0.00 0.08 0.11 -0.01 0.00 0.02 0.03 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.03 0.03 0.13 -0.33 -0.18 0.04 0.35 -0.27 0.00 0.02 -0.03 -0.00 0.00 0.00 -0.01 -0.02 0.08 0.25 -0.16 -0.04 -0.01 -0.00 0.00 -0.12 -0.02 -0.10 0.13 0.07 -0.08 -0.02 -0.02 0.17 0.05 0.09 -0.06 0.06 -0.01 0.03 0.01 -0.01 0.00 -0.01 0.16 0.04 -0.01 -0.01 -0.05 0.06 -0.06 -0.07 0.11 0.02 -0.07 -0.10 0.05 -0.08 0.00 -0.00 0.00 -0.01 -0.08 0.06 -0.01 0.01 0.05 -0.49 0.11 -0.17 -0.01 0.01 -0.00 -0.04 -0.05 0.02 0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.04 0.05 -0.02 0.00 -0.01 0.04 0.05 0.06 0.05 -0.05 0.08 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.00 -0.03 0.04 0.65 -0.21 -0.17 -0.04 0.00 0.01 -0.21 0.00 -0.15 0.23 0.04 -0.17 -0.04 -0.04 -0.05 0.28 0.60 -0.12 0.08 -0.02 -0.03 0.02 -0.01 0.01 -0.02 0.22 0.00 -0.03 -0.04 0.02 -0.05 -0.01 0.02 0.11 0.03 -0.06 -0.02 -0.03 0.03 -0.00 -0.01 0.00 0.23 -0.29 0.06 -0.01 0.01 -0.02 0.24 -0.10 0.05 -0.01 0.01 0.00 -0.05 -0.07 0.00 0.03 0.01 0.00 0.05 -0.01 0.00 0.01 0.00 0.05 -0.03 -0.01 0.01 0.12 -0.10 0.01 0.11 0.10 -0.00 0.02 0.01 -0.02 -0.01 0.03 -0.02 0.02 0.01 0.03 -0.16 0.00 0.06 -0.01 0.02 -0.01 0.01 0.04 0.04 -0.01 -0.08 -0.03 -0.01 -0.01 -0.00 0.01 0.15 0.57 -0.30 0.06 0.01 -0.01 -0.01 0.02 -0.05 -0.02 -0.27 -0.00 -0.00 -0.02 -0.01 0.01 -0.03 -0.19 0.02 0.06 -0.00 -0.02 -0.03 -0.01 -0.01 -0.02 0.36 -0.30 -0.04 -0.00 0.00 0.01 -0.04 0.01 -0.01 0.02 -0.01 -0.00 0.15 0.23 -0.03 0.00 0.00 0.01 0.06 -0.05 -0.01 -0.04 -0.04 0.05 0.04 0.01 -0.00 -0.18 0.12 -0.03 -0.13 -0.12 0.01 -0.00 -0.00 -0.00 0.06 -0.07 0.06 -0.04 -0.02 -0.10 0.06 -0.02 -0.01 0.01 0.02 -0.00 0.19 0.01 0.15 -0.20 -0.19 0.10 -0.01 -0.01 -0.01 0.02 0.13 0.34 0.42 -0.09 0.01 -0.01 0.03 -0.03 0.09 -0.20 0.29 -0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.11 -0.11 0.05 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.28 -0.12 -0.11 -0.00 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.00 0.00 -0.20 -0.33 0.03 0.00 -0.00 0.00 -0.11 0.11 0.05 0.08 0.04 -0.13 -0.00 0.00 -0.00 -0.12 0.00 -0.07 0.07 0.00 0.04 0.01 -0.01 0.01 -0.11 0.09 -0.05 0.10 0.09 0.05 0.05 -0.01 -0.01 -0.02 -0.03 0.01 -0.29 0.11 -0.12 0.26 0.21 -0.14 0.01 0.03 -0.00 -0.18 -0.29 0.37 0.13 -0.03 -0.05 0.03 0.01 0.02 -0.00 0.04 -0.15 0.01 0.01 -0.01 0.03 0.01 -0.02 -0.06 -0.04 0.10 0.01 -0.02 -0.01 -0.00 0.04 -0.01 0.05 0.10 -0.09 0.00 -0.01 0.00 -0.02 0.02 -0.00 -0.01 0.00 0.01 -0.07 -0.11 -0.05 0.01 -0.00 -0.01 0.09 -0.03 0.01 -0.05 -0.02 0.11 -0.00 -0.03 0.01 -0.06 -0.30 -0.25 0.17 0.33 -0.18 -0.01 -0.00 0.00 -0.13 0.08 -0.02 0.08 0.07 0.12 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.09 0.12 0.14 -0.16 -0.04 0.11 0.00 -0.01 -0.01 -0.01 -0.00 0.06 -0.28 0.06 -0.02 -0.02 -0.03 -0.03 -0.03 0.34 0.36 0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.42 -0.19 -0.06 0.00 -0.03 -0.01 -0.01 -0.00 -0.00 0.10 0.12 -0.16 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 0.01 0.12 0.17 -0.30 -0.01 0.01 0.00 0.20 -0.14 -0.03 -0.15 -0.13 0.12 -0.02 -0.00 0.01 -0.03 -0.10 -0.08 0.15 0.11 0.02 -0.00 -0.00 -0.01 -0.10 0.02 0.04 0.06 0.05 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.04 -0.18 -0.07 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.07 -0.09 0.19 -0.07 0.03 0.08 -0.01 -0.01 -0.02 -0.00 0.17 0.20 0.00 -0.00 -0.00 0.00 -0.06 0.03 0.17 0.07 -0.16 -0.01 0.08 0.02 -0.00 0.02 -0.01 0.05 0.00 -0.03 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.02 0.04 0.09 0.29 0.00 -0.01 0.01 -0.28 0.12 -0.03 0.19 0.15 -0.20 -0.01 -0.01 0.03 0.05 -0.19 -0.10 0.09 0.22 -0.11 -0.01 0.02 -0.00 0.37 -0.19 0.03 -0.28 -0.27 -0.16 -0.02 0.01 0.00 0.00 -0.02 -0.01 -0.11 0.34 0.15 0.00 0.06 0.01 -0.01 -0.03 0.00 0.04 0.05 -0.09 0.21 -0.03 0.01 0.01 0.00 -0.01 0.01 -0.05 -0.03 -0.00 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.16 0.14 -0.01 0.04 0.02 -0.00 -0.02 0.01 0.08 0.19 -0.20 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.02 -0.00 -0.12 -0.14 0.10 0.01 0.01 -0.01 0.26 -0.12 0.01 -0.18 -0.13 0.22 0.01 0.02 0.01 -0.10 0.05 -0.03 -0.09 -0.06 0.01 0.00 0.02 0.01 0.39 -0.19 0.02 -0.26 -0.23 -0.29 0.00 -0.00 0.00 0.01 0.03 -0.02 0.20 -0.23 -0.04 -0.14 -0.09 0.06 0.00 -0.04 0.00 -0.07 -0.11 0.15 0.12 -0.02 -0.04 -0.00 0.00 0.01 0.02 -0.05 0.05 0.01 -0.01 0.00 -0.03 0.06 -0.03 -0.05 0.18 -0.14 -0.03 0.03 -0.00 0.00 0.02 -0.02 -0.16 -0.32 0.36 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.07 -0.08 0.01 -0.00 0.02 -0.01 0.36 -0.18 0.02 -0.26 -0.24 0.18 -0.01 -0.01 -0.00 0.26 -0.08 0.08 0.05 0.12 -0.08 0.00 0.01 -0.00 0.10 -0.03 -0.01 -0.10 -0.13 0.07 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.09 -0.05 0.01 0.03 0.01 0.00 -0.01 -0.02 0.02 0.03 -0.04 0.02 0.00 0.04 0.00 -0.01 0.00 0.01 0.01 0.05 0.00 0.00 0.01 0.02 0.22 -0.14 -0.07 0.32 -0.28 -0.02 -0.25 -0.10 -0.00 -0.01 0.01 0.10 0.19 -0.21 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.00 0.02 0.33 0.00 0.01 -0.01 0.19 0.15 0.29 -0.14 -0.22 -0.11 -0.00 -0.01 0.01 -0.07 -0.01 -0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.17 -0.13 0.35 0.11 0.16 -0.14 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.06 0.05 0.05 -0.00 0.00 0.01 0.00 0.02 0.05 0.01 -0.02 -0.12 0.00 -0.02 0.00 0.01 -0.01 0.05 -0.00 -0.00 -0.00 -0.02 -0.16 0.10 -0.10 0.38 -0.32 0.02 0.18 0.07 -0.01 -0.01 0.00 0.17 0.21 -0.29 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.27 0.00 0.00 -0.00 0.02 -0.22 -0.24 -0.01 0.11 0.26 0.00 -0.00 -0.00 0.03 0.05 0.05 0.02 -0.07 0.06 -0.00 -0.00 0.00 -0.01 0.20 -0.33 0.03 -0.02 0.23 -0.01 0.00 0.00 0.01 -0.02 -0.02 -0.08 0.43 0.22 -0.05 -0.06 0.02 0.00 0.04 0.18 -0.04 -0.05 0.08 -0.04 0.01 0.03 -0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.20 -0.02 -0.08 0.03 -0.07 0.03 -0.20 0.00 -0.08 -0.01 0.01 -0.01 -0.04 -0.11 0.10 0.00 -0.00 -0.01 0.07 -0.02 0.02 0.01 -0.00 -0.02 0.03 0.06 0.31 0.00 -0.01 -0.01 -0.02 0.16 0.16 0.08 0.20 0.21 -0.01 0.00 -0.02 0.25 0.03 0.15 0.03 -0.02 0.02 0.00 0.01 -0.02 -0.12 -0.08 0.24 -0.02 -0.10 0.38 -0.09 0.03 0.02 -0.00 0.01 -0.01 0.13 -0.28 -0.10 -0.08 0.06 0.06 0.01 0.21 0.09 0.03 0.05 -0.04 0.06 -0.00 0.03 -0.00 0.01 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.00 0.22 -0.16 0.00 0.00 0.01 0.00 0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.01 -0.00 -0.03 -0.05 -0.09 -0.00 -0.02 -0.01 -0.00 -0.10 -0.10 0.11 0.39 0.55 0.00 -0.00 0.01 -0.13 -0.03 -0.09 -0.01 0.03 -0.03 0.00 -0.01 -0.00 -0.07 -0.15 0.30 0.05 0.11 -0.25 -0.05 0.03 0.00 0.00 0.00 -0.01 -0.02 0.14 0.08 -0.02 -0.05 -0.00 0.01 0.06 -0.15 0.01 0.00 -0.06 -0.06 0.00 -0.10 -0.00 0.00 -0.02 -0.01 0.05 0.03 -0.00 0.01 0.00 -0.10 -0.03 0.06 0.08 -0.19 0.13 0.20 -0.09 0.05 0.01 0.01 -0.00 -0.13 -0.17 0.23 0.00 -0.00 0.01 -0.07 0.02 -0.01 0.01 0.00 -0.02 0.04 0.09 0.63 0.01 0.00 0.01 -0.00 -0.19 -0.21 -0.04 -0.05 0.02 -0.00 -0.00 0.01 -0.09 -0.05 -0.08 0.00 0.07 -0.05 -0.01 -0.01 0.01 -0.10 0.09 -0.08 0.16 0.24 -0.25 0.06 -0.01 -0.01 0.01 -0.01 -0.01 -0.11 0.45 0.22 -0.03 -0.08 0.00 0.01 0.11 -0.12 -0.03 -0.03 0.06 0.06 -0.01 0.03 0.01 -0.02 0.01 0.01 -0.02 0.04 -0.00 0.01 -0.00 -0.05 -0.04 0.04 -0.09 0.33 -0.27 0.17 -0.13 0.02 -0.01 0.01 -0.01 -0.02 -0.08 0.07 0.00 -0.00 0.01 -0.06 0.02 -0.01 -0.00 0.00 0.01 -0.03 -0.07 -0.32 0.00 -0.00 0.01 -0.16 -0.05 -0.16 0.08 0.06 -0.09 -0.01 -0.01 0.01 0.28 -0.05 0.13 -0.02 0.08 -0.07 -0.00 -0.00 0.01 -0.01 -0.06 0.11 0.04 0.12 -0.34 0.04 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.07 0.05 -0.04 -0.01 0.02 -0.01 0.13 -0.00 0.00 0.00 -0.02 -0.09 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.03 0.03 -0.03 -0.02 0.00 0.09 0.02 -0.07 -0.00 0.06 -0.07 0.06 -0.02 0.04 0.00 0.00 -0.00 -0.04 -0.06 0.08 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.05 0.07 -0.04 -0.00 -0.01 -0.04 0.13 0.39 0.52 0.03 0.14 0.21 0.00 -0.00 0.01 -0.05 -0.03 -0.05 -0.00 0.05 -0.04 -0.00 -0.01 0.04 0.14 0.24 -0.50 0.03 0.09 -0.24 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.04 -0.22 -0.11 0.03 0.06 -0.01 0.01 0.13 -0.14 -0.04 -0.02 0.15 -0.02 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.06 -0.01 -0.00 0.00 -0.03 0.01 0.00 0.06 -0.25 0.21 0.16 -0.12 0.03 -0.02 -0.01 -0.01 0.16 0.16 -0.26 0.00 -0.01 0.01 -0.05 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.08 0.00 -0.00 -0.01 0.04 0.02 0.05 -0.01 0.02 0.06 -0.02 0.00 -0.01 0.65 0.01 0.36 -0.06 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.03 -0.04 0.03 0.07 -0.12 0.03 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 0.08 0.64 0.32 0.02 0.03 -0.02 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.43 -0.16 -0.13 -0.00 -0.00 0.00 -0.10 -0.08 -0.07 -0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.03 0.01 -0.11 -0.12 -0.10 -0.24 -0.29 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.04 0.06 -0.13 -0.01 -0.00 -0.02 -0.09 0.06 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.07 0.48 -0.43 0.03 0.04 -0.05 0.01 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.13 -0.06 0.10 -0.01 0.02 -0.02 0.42 -0.11 0.16 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.02 0.02 -0.12 0.06 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.04 0.09 0.12 -0.01 0.00 0.03 0.01 0.00 -0.00 -0.16 0.02 -0.08 0.03 -0.04 0.04 -0.01 0.02 -0.03 0.02 -0.08 0.13 -0.12 -0.21 0.40 0.07 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.11 -0.01 -0.01 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.51 0.33 0.00 -0.00 0.00 0.05 0.57 0.22 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.02 -0.02 0.11 0.15 0.21 -0.09 -0.13 -0.09 -0.00 -0.00 0.00 0.04 -0.00 0.02 -0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.12 -0.09 0.23 0.10 0.12 -0.15 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 0.40 -0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.06 0.01 -0.30 0.53 -0.19 -0.00 -0.00 -0.00 -0.28 0.53 0.07 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.03 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.05 -0.04 -0.07 0.06 0.09 0.09 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.06 -0.02 0.07 0.05 0.07 -0.11 0.02 0.03 -0.02 -0.05 -0.01 -0.01 0.46 -0.03 0.39 0.37 0.21 -0.23 0.00 -0.00 -0.02 -0.04 -0.10 -0.09 -0.27 0.06 0.00 0.00 -0.00 -0.01 0.01 0.03 0.09 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.10 0.03 0.02 -0.01 0.01 0.00 -0.00 0.01 0.01 0.11 -0.09 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.01 -0.00 -0.15 -0.30 0.03 -0.00 -0.00 0.00 0.05 -0.01 0.01 0.01 0.02 -0.02 -0.00 0.02 0.00 0.09 -0.21 -0.15 -0.07 -0.17 0.11 0.01 0.00 0.00 -0.08 0.04 0.00 -0.06 -0.06 -0.04 -0.02 -0.02 0.02 -0.03 -0.01 -0.01 0.26 -0.02 0.23 0.22 0.13 -0.14 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.03 0.05 -0.01 -0.00 -0.00 0.00 0.04 -0.02 0.01 0.02 0.02 -0.03 0.00 -0.06 -0.01 -0.21 0.53 0.37 0.16 0.43 -0.29 -0.01 -0.00 -0.00 0.09 -0.05 -0.00 0.06 0.05 0.05 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 0.21 -0.01 0.18 0.17 0.09 -0.11 0.00 0.00 -0.00 -0.02 -0.06 -0.05 0.50 -0.12 -0.01 -0.02 0.00 0.01 -0.01 -0.10 -0.14 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.23 0.00 -0.09 -0.00 0.02 0.01 -0.00 0.01 0.00 0.06 -0.05 -0.00 0.01 0.01 0.00 -0.05 -0.04 -0.06 -0.05 -0.03 0.00 0.28 0.55 -0.05 -0.01 -0.00 0.00 0.08 -0.05 0.01 0.06 0.06 -0.05 -0.00 0.02 0.00 0.06 -0.17 -0.12 -0.04 -0.13 0.09 -0.01 -0.00 -0.00 0.07 -0.04 0.00 0.06 0.07 0.03 -0.05 -0.05 0.04 -0.01 -0.00 -0.00 0.05 -0.00 0.04 0.04 0.02 -0.03 -0.02 -0.04 0.05 -0.00 -0.01 -0.00 0.05 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.04 -0.01 0.39 0.32 0.48 -0.00 -0.00 0.00 0.03 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 0.01 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.41 0.42 -0.37 -0.00 0.00 -0.00 0.00 0.01 0.02 0.01 0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 0.01 -0.20 0.05 0.00 -0.04 0.02 0.04 -0.01 -0.38 -0.46 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.67 0.02 -0.27 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.12 -0.22 0.04 0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.03 0.03 0.01 0.04 0.05 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.11 0.00 -0.10 -0.10 -0.06 0.06 0.01 -0.01 -0.08 -0.15 -0.42 -0.46 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 0.01 -0.01 0.00 -0.06 0.01 -0.00 -0.03 0.05 0.03 0.60 -0.39 -0.09 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.00 -0.02 0.07 0.05 0.02 0.05 -0.04 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.02 0.01 0.01 -0.01 -0.00 0.03 0.41 -0.01 -0.02 -0.02 -0.06 0.02 0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.02 -0.22 0.09 -0.02 -0.03 0.01 0.01 0.25 -0.05 0.03 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.04 -0.08 -0.02 0.02 -0.00 -0.01 -0.22 0.10 -0.03 -0.14 -0.11 0.14 -0.00 0.01 -0.00 0.03 -0.06 -0.04 -0.02 -0.06 0.04 -0.05 -0.00 -0.01 0.48 -0.24 -0.01 0.32 0.34 0.23 -0.04 -0.01 0.02 0.01 -0.00 0.00 -0.07 0.02 -0.05 -0.04 -0.03 0.02 -0.02 -0.08 -0.26 0.00 0.01 0.02 -0.10 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.27 0.00 -0.09 -0.01 0.00 0.00 -0.05 0.12 0.07 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 0.01 0.01 -0.00 -0.07 -0.13 0.02 -0.05 -0.00 0.02 0.45 -0.21 0.05 0.31 0.27 -0.28 -0.00 0.00 -0.00 0.02 -0.04 -0.02 -0.01 -0.03 0.02 -0.03 -0.01 -0.01 0.33 -0.17 -0.01 0.23 0.25 0.14 0.03 0.01 -0.02 0.00 -0.00 0.00 -0.05 0.02 -0.03 -0.03 -0.02 0.02 -0.00 0.04 0.55 -0.01 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.35 0.10 -0.01 0.01 -0.00 -0.00 0.37 -0.07 0.03 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.03 -0.01 0.00 0.35 -0.16 0.06 0.25 0.25 -0.19 0.00 -0.00 -0.00 -0.02 0.03 0.02 0.01 0.02 -0.01 0.02 0.01 -0.00 -0.17 0.09 0.02 -0.13 -0.15 -0.05 -0.05 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.22 0.05 -0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.00 0.48 0.22 -0.37 -0.00 -0.00 0.00 0.51 0.30 0.33 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.01 0.00 0.01 -0.13 0.01 -0.07 -0.07 -0.07 0.06 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.11 0.02 0.07 -0.05 -0.07 -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 0.00 0.01 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 -0.01 -0.09 0.21 0.37 0.56 0.00 -0.00 -0.00 -0.21 -0.24 0.62 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 0.02 0.03 -0.02 0.04 -0.02 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 -0.03 -0.02 -0.04 0.02 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 -0.19 0.04 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 0.03 -0.00 -0.24 -0.32 -0.56 0.00 -0.00 -0.00 -0.24 -0.19 0.62 -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 0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.02 -0.03 0.02 -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 -0.03 -0.01 -0.03 0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.96 -0.13 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 -0.06 0.01 -0.00 -0.06 -0.07 -0.14 -0.00 0.00 0.00 -0.06 -0.04 0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 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 0.00 -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 0.01 0.01 -0.00 -0.00 0.00 0.06 0.04 -0.06 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.04 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.17 -0.18 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.08 0.09 0.11 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.04 -0.04 -0.36 -0.56 0.65 0.04 -0.04 -0.07 -0.01 0.01 0.00 -0.00 0.01 0.00 0.10 -0.09 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 -0.21 -0.17 0.24 -0.02 0.01 -0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 0.00 -0.01 -0.03 -0.03 -0.09 -0.02 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.21 0.48 0.52 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.33 0.18 -0.01 0.01 -0.00 -0.00 -0.02 -0.05 0.05 -0.10 0.09 -0.04 0.01 0.01 -0.01 -0.09 -0.13 0.15 0.01 -0.00 -0.01 -0.01 0.02 0.01 -0.04 -0.07 -0.04 0.22 -0.19 -0.04 -0.00 -0.00 -0.00 0.03 0.02 -0.02 -0.37 -0.30 0.43 -0.04 0.02 -0.06 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.02 -0.00 0.56 -0.31 0.02 0.01 -0.02 0.01 0.06 0.09 -0.08 -0.22 0.18 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.08 0.17 0.09 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.13 0.11 -0.15 0.02 -0.01 0.03 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 0.05 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.03 0.08 0.17 0.19 -0.02 -0.02 0.04 0.00 0.00 0.00 -0.04 -0.04 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.31 -0.17 0.01 -0.03 0.02 -0.00 0.05 0.12 -0.10 0.43 -0.35 0.17 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 -0.00 0.00 -0.03 0.00 -0.01 0.12 0.28 0.16 0.37 -0.33 -0.08 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.17 -0.14 0.20 -0.01 0.00 -0.03 0.00 0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.02 0.03 0.04 0.02 0.02 -0.03 0.01 0.01 0.01 -0.13 -0.14 -0.19 -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 0.01 0.00 0.11 0.23 -0.19 0.44 -0.36 0.17 0.00 0.01 -0.01 -0.06 -0.09 0.11 0.00 0.00 -0.01 0.03 0.01 0.01 -0.16 -0.35 -0.20 -0.30 0.27 0.06 0.00 0.00 0.00 0.01 0.01 -0.01 -0.18 -0.15 0.21 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.00 -0.04 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.07 -0.16 -0.17 -0.01 -0.01 0.02 0.01 0.01 0.02 -0.17 -0.19 -0.25 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.26 0.15 -0.01 -0.00 0.03 -0.03 -0.21 -0.38 0.33 0.22 -0.16 0.07 0.00 0.00 -0.00 -0.02 -0.03 0.04 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 0.19 0.38 0.22 -0.05 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.11 -0.09 0.13 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.00 -0.03 -0.00 0.01 0.02 0.02 0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.14 -0.30 -0.32 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.12 -0.13 -0.18 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.16 0.09 -0.00 -0.00 -0.01 0.01 0.05 0.10 -0.08 -0.02 0.02 -0.01 -0.00 -0.01 0.01 0.06 0.09 -0.11 0.01 -0.02 -0.01 -0.02 0.05 0.02 -0.16 -0.30 -0.18 0.50 -0.43 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.06 0.08 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.04 -0.08 -0.09 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.05 0.05 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.38 0.21 -0.01 -0.01 -0.03 0.03 0.27 0.49 -0.43 -0.04 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.02 0.20 0.40 0.23 -0.05 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.20 -0.17 0.25 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.08 0.02 -0.02 -0.00 -0.01 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 -0.04 -0.09 -0.09 -0.00 -0.00 0.00 -0.02 -0.03 -0.04 0.39 0.43 0.57 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.01 0.02 -0.01 -0.07 -0.10 0.09 0.25 -0.20 0.09 -0.00 -0.01 0.01 0.06 0.09 -0.11 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.03 -0.05 -0.03 0.06 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.91 -0.39 0.09 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 0.00 0.00 0.00 0.01 0.01 -0.01 -0.06 0.02 -0.01 0.02 0.06 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 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 -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 -0.04 -0.04 -0.01 0.30 0.34 -0.53 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 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.27 0.22 0.62 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.08 0.03 -0.12 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.06 -0.29 0.03 -0.05 -0.01 0.00 0.78 0.15 -0.11 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 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 0.00 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 -0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.03 0.02 -0.20 0.28 0.35 -0.00 0.00 -0.00 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 -0.00 -0.00 0.04 -0.01 0.05 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.09 0.44 -0.05 0.02 0.01 -0.00 -0.32 -0.06 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -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 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.03 -0.04 -0.02 -0.05 0.03 -0.33 0.47 0.58 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.15 0.05 -0.21 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.16 0.80 -0.09 -0.03 -0.01 0.00 0.40 0.08 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 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 -0.05 0.01 -0.08 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.11 -0.15 -0.19 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.05 -0.07 -0.04 0.05 0.53 -0.18 0.76 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 0.15 -0.02 -0.02 -0.00 0.00 0.26 0.05 -0.04 -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 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.03 -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 -0.00 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.32 -0.37 0.52 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.28 0.24 0.59 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 1960.32725 3386.13461 3456.19553 0.99993 0.01179 6.5E-4 -0.0118 0.99972 0.02036 -4.1E-4 -0.02036 0.99979 asymmetric 1 0.04418 0.02558 0.02506 0.92063 0.53298 0.52218 609499.1 55.10 67.45 90.54 100.73 108.33 112.69 131.32 165.67 183.23 198.12 218.99 245.79 252.32 281.79 292.67 301.84 305.23 315.39 330.89 342.08 357.64 397.07 401.00 403.72 411.73 467.09 510.38 547.40 569.63 586.03 639.25 659.47 681.34 760.46 793.74 845.72 920.17 961.70 977.60 1026.08 1032.46 1054.78 1096.56 1139.21 1216.51 1325.28 1357.94 1567.42 1952.19 2293.99 2294.37 2300.05 2300.79 2315.31 2350.55 2375.55 2388.62 2414.63 2509.83 3357.88 3613.38 4195.32 4799.98 4903.82 4922.83 4969.87 4987.59 5005.42 5008.85 5057.35 5065.56 5402.46 5419.11 5513.44 5515.67 5516.84 5519.71 5533.31 0.232146 0.254641 0.255585 0.182594 -688.538300 -688.515805 -688.514861 -688.587852 159.790 76.376 153.624 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.506 158.012 70.414 80.941 1 0.594 1.982 5.345 2 0.595 1.979 4.945 3 0.597 1.972 4.363 4 0.598 1.968 4.153 5 0.599 1.965 4.010 6 0.600 1.964 3.932 7 0.602 1.955 3.633 8 0.608 1.937 3.180 9 0.611 1.926 2.986 10 0.614 1.916 2.836 11 0.619 1.900 2.645 12 0.626 1.878 2.426 13 0.627 1.873 2.377 14 0.636 1.846 2.172 15 0.639 1.835 2.102 16 0.642 1.826 2.046 17 0.643 1.822 2.025 18 0.647 1.812 1.966 19 0.652 1.795 1.879 20 0.656 1.783 1.820 21 0.662 1.765 1.741 22 0.678 1.718 1.558 23 0.679 1.713 1.542 24 0.680 1.710 1.530 25 0.684 1.699 1.497 26 0.709 1.626 1.287 27 0.731 1.566 1.145 28 0.750 1.512 1.037 29 0.763 1.479 0.978 30 0.772 1.454 0.936 31 0.804 1.373 0.813 32 0.816 1.342 0.771 33 0.830 1.309 0.728 34 0.883 1.187 0.590 35 0.907 1.136 0.541 36 0.945 1.058 0.471 0.102994e-83 -83.987186 -193.387643 0.620079e+23 22.792447 52.481548 0.733679e-98 -98.134494 -225.963023 1 0.540375e+01 0.732696 1.687094 2 0.441097e+01 0.644534 1.484094 3 0.328035e+01 0.515920 1.187950 4 0.294598e+01 0.469230 1.080441 5 0.273719e+01 0.437304 1.006931 6 0.263013e+01 0.419978 0.967034 7 0.225224e+01 0.352615 0.811926 8 0.177670e+01 0.249615 0.574760 9 0.160182e+01 0.204615 0.471143 10 0.147755e+01 0.169544 0.390388 11 0.133138e+01 0.124302 0.286216 12 0.117936e+01 0.071647 0.164973 13 0.114710e+01 0.059601 0.137236 14 0.101968e+01 0.008464 0.019488 15 0.978960e+00 -0.009235 -0.021265 16 0.946832e+00 -0.023727 -0.054634 17 0.935425e+00 -0.028991 -0.066755 18 0.902663e+00 -0.044474 -0.102405 19 0.856424e+00 -0.067311 -0.154989 20 0.825540e+00 -0.083262 -0.191717 21 0.785702e+00 -0.104742 -0.241178 22 0.698121e+00 -0.156069 -0.359363 23 0.690294e+00 -0.160966 -0.370638 24 0.684966e+00 -0.164331 -0.378387 25 0.669638e+00 -0.174160 -0.401017 26 0.577427e+00 -0.238503 -0.549174 27 0.518509e+00 -0.285244 -0.656798 28 0.475077e+00 -0.323236 -0.744278 29 0.451535e+00 -0.345308 -0.795102 30 0.435236e+00 -0.361275 -0.831867 31 0.387748e+00 -0.411451 -0.947401 32 0.371584e+00 -0.429942 -0.989979 33 0.355116e+00 -0.449630 -1.035312 34 0.302995e+00 -0.518565 -1.194040 35 0.284007e+00 -0.546672 -1.258758 36 0.257209e+00 -0.589713 -1.357865 0.441712e+09 8.645139 19.906169 1 0.592684e+01 0.772823 1.779491 2 0.493921e+01 0.693658 1.597206 3 0.381824e+01 0.581863 1.339789 4 0.348811e+01 0.542590 1.249359 5 0.328248e+01 0.516202 1.188599 6 0.317724e+01 0.502050 1.156012 7 0.280707e+01 0.448254 1.032142 8 0.234572e+01 0.370276 0.852592 9 0.217805e+01 0.338067 0.778428 10 0.205986e+01 0.313838 0.722639 11 0.192217e+01 0.283792 0.653456 12 0.178097e+01 0.250657 0.577160 13 0.175133e+01 0.243369 0.560378 14 0.163567e+01 0.213696 0.492052 15 0.159926e+01 0.203918 0.469538 16 0.157074e+01 0.196105 0.451549 17 0.156067e+01 0.193311 0.445115 18 0.153189e+01 0.185228 0.426504 19 0.149170e+01 0.173681 0.399914 20 0.146515e+01 0.165882 0.381958 21 0.143130e+01 0.155732 0.358586 22 0.135870e+01 0.133125 0.306531 23 0.135235e+01 0.131090 0.301846 24 0.134804e+01 0.129704 0.298654 25 0.133571e+01 0.125713 0.289465 26 0.126382e+01 0.101685 0.234139 27 0.122031e+01 0.086471 0.199108 28 0.118971e+01 0.075441 0.173709 29 0.117371e+01 0.069560 0.160169 30 0.116290e+01 0.065541 0.150913 31 0.113273e+01 0.054127 0.124631 32 0.112296e+01 0.050363 0.115965 33 0.111328e+01 0.046603 0.107307 34 0.108464e+01 0.035286 0.081250 35 0.107503e+01 0.031421 0.072349 36 0.106228e+01 0.026238 0.060416 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.171459e+07 6.234161 14.354687 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4561 0.3424 -0.8232 1.7074 1.7287 -53.9273 -52.6012 14.0118 0.4387 1.2224 36.6620 -18.9941 -17.6679 14.0118 0.4387 1.2224 -87.7201 69.9108 10.8771 21.2593 -43.3142 -4.5181 33.5352 -33.1209 -20.6047 4.6911 -352.1409 -612.5984 -585.4272 262.9097 15.4916 62.0428 12.6791 24.6140 10.9489 -327.1934 -228.1765 -201.2215 -7.0530 -23.4474 -27.0433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7704461 2.35E-9 1.844E-5 0.232146 0.2546412 -688.5158049 -688.5148607 -688.5878524 20.013052,-7.3188588,-12.6941932,17.4915743,5.6670131,4.6079808 C01 [X(H19O9)] -0.3818966 -0.4356606 -0.3400098 -0.8747389 0.0054061 -0.020254 0.0472129 -1.06181 -0.0139447 -0.0151377 -0.0007315 -1.0528406 0.3068705 -0.0163323 0.0028235 -0.0001295 0.8827486 0.2311937 0.0060983 0.232126 0.5372346 0.2892974 0.0094624 0.0174731 -0.0493552 0.4028479 -0.0059662 -0.0064479 -0.0079995 0.419788 1.363433 0.2511174 0.3842114 0.2377522 0.4383188 0.0662608 0.3935786 0.0755058 0.5027777 0.4852414 -0.0548559 0.0828354 -0.0401153 0.4545515 -0.024397 0.0271882 -0.0249387 0.3883163 0.3584028 -0.0914919 0.0147203 -0.0354579 0.3378246 0.0269158 -0.0156873 -0.0032055 0.4141633 -0.9813794 0.0477416 0.0753075 0.0521307 -1.0633401 0.0670187 0.1063737 0.0892311 -0.9416343 0.3863709 -0.0202161 -0.0096397 -0.025937 0.4058219 -0.0148763 -0.0656813 -0.0440437 0.32324 -1.513026 -0.2427135 0.0693189 -0.2507211 -1.1317357 -0.2694425 0.076188 -0.2624029 -1.1731822 1.1629233 0.1533375 -0.6597112 0.1492751 0.4277163 -0.1402157 -0.6893002 -0.1577212 0.8967873 0.6424164 0.1160671 -0.3152283 0.122562 0.4802137 -0.17269 -0.3020177 -0.1654375 0.6190022 0.3666188 0.1610275 0.1069267 0.190711 1.3305136 0.5988527 0.1166482 0.5947598 0.7852347 -0.9634214 -0.062601 0.1097233 -0.0474103 -1.100467 -0.1165531 0.1255113 -0.1401349 -0.8601448 0.6697251 0.1163136 -0.2818018 0.096006 0.457932 -0.0742574 -0.232025 -0.0725187 0.5500769 -1.0694454 -0.010125 -0.2056659 0.0164494 -0.668335 -0.0355403 -0.2260293 -0.0493234 -0.8055795 0.3723564 -0.0577818 0.0090804 -0.0300169 0.3580874 -0.0112381 0.0296787 0.0145148 0.4376396 -0.9672355 0.1171494 -0.0340932 0.0770277 -0.9360465 -0.0012299 -0.0064791 0.02143 -1.071129 0.6550006 -0.1846051 0.2497558 -0.2003883 0.4194913 -0.1227564 0.2615123 -0.117745 0.6537292 -1.2209274 0.0243361 0.1921197 0.0053469 -1.0311185 0.075965 0.2177775 0.0772518 -1.0393565 0.3667408 0.0094255 -0.0061795 0.0510928 0.8587102 0.1483054 -0.0042349 0.1161779 0.4542598 0.7434268 -0.1560614 0.2169632 -0.1983377 0.4508555 -0.1069935 0.2000885 -0.0877116 0.5334258 -1.0761523 -0.0252415 0.00208 -0.0257143 -1.066145 -0.1385698 0.0058695 -0.0925188 -0.9501185 0.424546 0.0441403 0.0207338 0.0369098 0.9027186 0.3267769 0.0201576 0.3514289 0.5027797 0.4203666 0.0004547 -0.008982 0.004135 0.3583205 0.0852611 -0.0101131 0.016766 0.3309612 -0.8811731 -0.0521341 -0.068878 -0.0773146 -1.2523679 -0.1301352 -0.0587246 -0.0908839 -1.1796427 0.5530746 0.092626 -0.2143216 0.123335 0.4895796 -0.1377717 -0.2642127 -0.145448 0.6552449 0.6088657 -0.1379409 0.2339172 -0.1572141 0.4644626 -0.1246364 0.2853964 -0.118659 0.6666027 0.3718223 -0.0365044 0.0367648 -0.071834 0.3906512 0.0146644 0.0240243 -0.0077683 0.4023644 98.0122842|1.940094|95.2129662|-0.0746534|1.7354824|94.7750269 0.000053009 0.000008312 0.000055804 -0.000004438 -0.000018084 -0.000003258 -0.000021644 0.000020980 -0.000032274 0.000038681 0.000008066 0.000011310 0.000016800 -0.000002892 0.000008311 0.000001561 -0.000013743 -0.000000601 -0.000002868 -0.000019554 0.000003989 -0.000013953 0.000000802 -0.000011636 -0.000014678 0.000026962 0.000002167 -0.000018374 0.000004931 -0.000007563 -0.000012631 0.000017819 0.000015979 0.000000319 -0.000033295 -0.000003570 -0.000001531 0.000018121 -0.000007878 -0.000030065 0.000000874 0.000019391 -0.000000674 -0.000032976 -0.000017995 -0.000018576 0.000007384 0.000022067 -0.000018043 0.000003859 -0.000003560 0.000000552 0.000021741 -0.000027980 0.000001005 -0.000009505 0.000029177 0.000005373 0.000002067 0.000003572 -0.000016403 0.000002978 -0.000029563 -0.000001336 -0.000012492 -0.000031699 0.000033736 -0.000001207 0.000005823 -0.000019029 0.000009003 -0.000014329 -0.000008763 -0.000001370 -0.000018304 0.000032937 -0.000022578 0.000017655 0.000006937 0.000019857 0.000019732 0.000012097 -0.000006058 -0.000004766 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:-2.3654,1.1593,.5556;-2.5912,.2839,.1708;-3.1978,1.5656,.826;2.5294,.9515,.8024;.3185,1.8903,-.8826;-.6014,-3.1142,1.4921;-2.4532,-1.3341,-.6111;-3.2372,-1.8021,-.9239;1.6117,.8124,.401;.9063,.6784,1.1501;-1.9218,-1.1167,-1.4097;1.5878,-.0694,-.1447;-.5177,2.0156,-1.3559;-1.2031,1.8367,-.6789;3.9695,1.1688,1.4458;4.056,2.0655,1.7971;-.4803,-2.2541,1.0718;-1.2807,-2.0938,.5247;-.217,.3296,2.0918;-.3134,-.6321,1.9217;-1.0198,.7199,1.6816;-.675,-.4629,-2.5165;-.6296,.4853,-2.2464;-.7538,-.4766,-3.4781;1.3299,-1.3779,-.8507;.784,-1.8438,-.1809;.6908,-1.1397,-1.558;4.6577,1.096,.7704; 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:-2.3654,1.1593,.5556;-2.5912,.2839,.1708;-3.1978,1.5656,.826;2.5294,.9515,.8024;.3185,1.8903,-.8826;-.6014,-3.1142,1.4921;-2.4531,-1.3341,-.6111;-3.2372,-1.8021,-.9239;1.6117,.8124,.401;.9063,.6784,1.1501;-1.9218,-1.1167,-1.4097;1.5878,-.0694,-.1447;-.5177,2.0156,-1.3559;-1.2031,1.8367,-.6789;3.9695,1.1688,1.4458;4.056,2.0655,1.7971;-.4803,-2.2541,1.0718;-1.2807,-2.0938,.5247;-.217,.3296,2.0918;-.3134,-.6321,1.9217;-1.0198,.7199,1.6816;-.675,-.4629,-2.5165;-.6296,.4853,-2.2464;-.7538,-.4766,-3.4781;1.3299,-1.3779,-.8507;.784,-1.8438,-.1809;.6908,-1.1397,-1.558;4.6577,1.096,.7704; 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/ CONF8 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 45 626.5037763169 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) -0.0276838450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982544 0.000000 0.964900 1.562035 0.000000 4.905445 5.202399 5.760095 0.000000 3.131433 3.486565 3.922851 2.934084 0.000000 4.717206 4.153589 5.393116 5.177621 5.615215 0.000000 2.754309 1.802357 3.320861 5.661081 4.260532 3.319877 0.000000 3.423297 2.442776 3.795399 6.619335 5.126169 3.808723 0.965150 0.000000 3.995240 4.242261 4.886671 1.011235 2.117051 4.637591 4.706936 5.665933 0.000000 3.359829 3.653311 4.211334 1.682293 2.438433 4.095663 4.293950 5.255723 1.037722 0.000000 3.039666 2.215375 3.717696 5.383656 3.786605 3.762214 0.983529 1.560752 4.414269 4.215804 0.000000 4.198542 4.205703 5.149468 1.680995 2.448689 4.091767 4.259823 5.185497 1.037251 1.643217 3.874803 0.000000 2.793029 3.103057 3.485110 3.882670 0.968916 5.867989 3.939696 4.707106 3.011395 3.177332 3.433032 3.201124 0.000000 1.825832 2.249410 2.513314 4.112165 1.536125 5.439421 3.408984 4.175888 3.184165 3.022654 3.126204 3.421691 0.979882 0.000000 6.397123 6.741714 7.204949 1.592159 4.389948 6.264181 7.193453 8.147240 2.603375 3.116281 6.934285 3.120133 5.357292 5.631721 0.000000 6.602813 7.071351 7.335586 2.135653 4.602250 6.972398 7.728270 8.692101 3.081208 3.501929 7.492924 3.797419 5.555369 5.817358 0.966894 0.000000 3.933434 3.421877 4.694222 4.405308 4.651204 0.964959 2.751520 3.433308 3.772302 3.244796 3.086973 3.244923 4.911766 4.508040 5.626459 6.305824 0.000000 3.429357 2.737904 4.142133 4.885505 4.517868 1.561586 1.800550 2.451819 4.102193 3.586020 2.260053 3.574169 4.583269 4.111438 6.249645 6.884755 0.982680 0.000000 2.768401 3.054344 3.466293 3.097105 3.401394 3.516734 3.882569 4.770778 2.536980 1.506701 4.154366 2.901397 3.849592 3.304639 4.318349 4.621558 2.790271 3.075764 0.000000 3.047343 3.015465 3.788184 3.441262 3.824397 2.535432 3.389225 4.244424 2.847025 1.949495 3.730989 2.863747 4.218383 3.694594 4.670440 5.136586 1.838833 2.241420 0.981391 0.000000 1.808734 2.222981 2.488127 3.663862 3.120254 3.861550 3.395596 4.250393 2.928105 1.998512 3.707137 3.279919 3.340237 2.617786 5.015019 5.252461 3.083508 3.053444 0.982429 1.544238 0.000000 3.863558 3.383971 4.653134 4.825348 3.032201 4.806682 2.747934 3.300632 3.920140 4.152993 1.790765 3.301640 2.741353 2.990679 6.319313 6.883512 4.015234 3.503713 4.698359 4.456180 4.375188 0.000000 3.364270 3.119467 4.147517 4.414951 2.175482 5.189784 3.051128 3.712151 3.484132 3.732609 2.221712 3.105126 1.774092 2.147619 5.937249 6.387632 4.305440 3.841209 4.360541 4.326865 3.954280 0.986997 0.000000 4.641655 4.155663 5.354401 5.580464 3.672713 5.628829 3.441337 3.801043 4.722792 5.050804 2.460144 4.093989 3.281948 3.659158 7.018650 7.577886 4.892425 4.349256 5.653538 5.420035 5.303353 0.964936 1.567802 0.000000 4.697908 4.379477 5.654669 3.097948 3.421246 3.497656 3.790874 4.587299 2.538397 2.900190 3.309704 1.508998 3.896735 4.096283 4.327453 5.128274 2.782131 3.036399 3.737185 3.307996 4.041586 2.762593 3.042897 3.472387 0.000000 4.413576 4.005292 5.337800 3.439009 3.827837 2.516405 3.305125 4.089423 2.842383 2.854492 3.059376 1.948286 4.239076 4.212216 4.676468 5.468189 1.826413 2.196228 3.300095 2.663333 3.646241 3.080695 3.418947 3.886598 0.981693 0.000000 4.369552 3.973231 5.303100 3.650333 3.126598 3.856365 3.289137 4.033516 2.914870 3.268924 2.616843 1.986870 3.384859 3.635778 5.010177 5.731902 3.086858 3.022381 4.037795 3.657097 4.108432 1.800622 2.204096 2.492664 0.982593 1.549445 0.000000 7.026661 7.318816 7.869699 2.133412 4.710864 6.775348 7.640572 8.578962 3.081354 3.793646 7.275890 3.408819 5.670194 6.082648 0.966953 1.534865 6.141102 6.745402 5.108407 5.387360 5.762463 6.455402 6.118000 7.057445 4.452244 4.955120 5.114351 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:1.6672,-.6501,2.0138;2.2303,-.1885,1.354;2.2272,-.8281,2.7791;-2.8013,-.2359,.0329;-.5008,-2.0455,.2365;.905,3.3589,-.3524;2.7896,.6334,-.1493;3.7275,.8021,-.3026;-1.8014,-.3856,.0489;-1.3668,.1585,.8183;2.5068,-.0106,-.8368;-1.3679,-.0117,-.8161;.3777,-2.4478,.3089;.8294,-1.9109,.993;-4.3746,.008,.0173;-4.8062,-.4936,.7223;.7009,2.422,-.2447;1.5614,1.948,-.2221;-.5577,.9815,1.7868;-.1583,1.6441,1.1829;.1994,.4066,2.0346;1.5573,-1.1739,-1.8125;1.1756,-1.7664,-1.1216;1.9429,-1.7443,-2.4886;-.5563,.601,-1.931;-.1524,1.3653,-1.4658;.1887,-.0284,-2.0507;-4.7621,-.3271,-.8028; 0.9206326 0.5329798 0.5221757 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= 2.56D-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 -688.770446093529 -688.770446094 1 6.863428355447e+02 -2.866730093309e+03 8.651297108550e+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. PT155.500S Tue Aug 1 13:05:47 2023 -19.17650 -19.15143 -19.13637 -19.13522 -19.13478 -19.13464 -19.13133 -19.13072 -19.12472 -1.08058 -1.03851 -1.03533 -1.02729 -1.02478 -1.01904 -1.01482 -1.01089 -1.00269 -0.58333 -0.56620 -0.55781 -0.55046 -0.55011 -0.54612 -0.53563 -0.53473 -0.53276 -0.52888 -0.45423 -0.43638 -0.42778 -0.42126 -0.41470 -0.40137 -0.39840 -0.39542 -0.37369 -0.35223 -0.33924 -0.33559 -0.33476 -0.33355 -0.33087 -0.32977 -0.32532 0.00176 0.02748 0.04641 0.04818 0.06088 0.08473 0.08707 0.09181 0.10308 0.10430 0.12146 0.13122 0.13729 0.14104 0.14472 0.14994 0.15079 0.16111 0.16369 0.16961 0.17961 0.18808 0.19635 0.20252 0.20846 0.21165 0.21759 0.22417 0.22645 0.23826 0.24267 0.24549 0.24875 0.25021 0.26136 0.26579 0.26864 0.26958 0.27873 0.28185 0.28490 0.29241 0.29695 0.30827 0.31099 0.31509 0.34286 0.38221 0.42931 0.44179 0.44483 0.46579 0.47353 0.48064 0.49374 0.50575 0.51028 0.51813 0.52196 0.54459 0.54538 0.55627 0.55874 0.57820 0.58100 0.58809 0.59908 0.62396 0.62650 0.63811 0.65900 0.67200 0.68211 0.70177 0.91255 0.91962 0.92456 0.92705 0.94255 0.95256 0.97174 0.98115 0.98651 0.99220 1.00726 1.01202 1.01667 1.02775 1.03491 1.04366 1.05129 1.05760 1.07068 1.07575 1.09169 1.09927 1.10418 1.10980 1.11951 1.13821 1.17152 1.18461 1.22949 1.25422 1.26235 1.27517 1.27941 1.28132 1.28381 1.29965 1.30870 1.32356 1.33399 1.34571 1.38187 1.40048 1.40993 1.42451 1.43280 1.44677 1.45703 1.48908 1.50802 1.52522 1.53482 1.53844 1.55532 1.56773 1.57841 1.59476 1.61003 1.62890 1.63417 1.64604 1.65875 1.66673 1.68175 1.70937 1.72295 1.76323 1.77084 1.78354 1.81125 1.84279 1.85499 1.86947 1.89771 1.96516 2.04163 2.04540 2.04797 2.05375 2.06082 2.11599 2.18838 2.20013 2.21835 2.21998 2.25893 2.28915 2.32545 2.33381 2.35453 2.36736 2.41733 2.44080 2.48585 2.53102 2.55568 2.56019 2.56215 2.56521 2.59986 2.66190 2.67936 2.68191 2.70423 2.72047 2.76824 2.78860 2.79960 2.82164 2.84509 2.86231 2.89352 2.91970 3.06570 3.07187 3.09289 3.09803 3.10411 3.11347 3.11984 3.12761 3.13559 3.14333 3.15144 3.16109 3.17075 3.17922 3.18764 3.19778 3.26261 3.28491 3.28996 3.30587 3.31807 3.32758 3.34144 3.34290 3.36221 3.38373 3.48144 3.64302 3.67073 3.69688 3.70274 3.70912 3.72283 3.74053 3.76128 3.85363 3.88921 3.89740 3.90128 3.91097 3.91790 3.92027 3.93763 3.94595 3.98454 4.95650 4.98280 5.00463 5.00898 5.01088 5.03137 5.03856 5.05323 5.23184 5.36116 5.38825 5.39661 5.42483 5.45889 5.47495 5.48256 5.50481 5.58366 5.63393 5.63653 5.66025 5.66456 5.67929 5.69416 5.71529 5.73109 5.75012 49.84353 49.90263 49.91459 49.92205 49.92486 49.92988 49.93397 49.94650 49.97973 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 -0.746620 0.386764 0.371347 0.572804 0.330138 0.373426 -0.727500 0.369722 -0.769081 0.493740 0.393604 0.492526 -0.678839 0.369249 -0.643762 0.336583 -0.743721 0.381634 -0.691227 0.365343 0.377352 -0.768727 0.395331 0.368884 -0.701398 0.369442 0.387621 0.335366 1.00000 1.4561 0.3424 -0.8232 1.7074 1.7287 -53.9274 -52.6012 14.0118 0.4387 1.2224 36.6620 -18.9941 -17.6679 14.0118 0.4387 1.2224 -87.7202 69.9108 10.8771 21.2593 -43.3142 -4.5181 33.5352 -33.1209 -20.6047 4.6911 -352.1409 -612.5985 -585.4274 262.9098 15.4916 62.0429 12.6791 24.6140 10.9489 -327.1934 -228.1766 -201.2216 -7.0530 -23.4474 -27.0432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF8water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7704461 RMSD=3.677e-09 Dipole=-0.3818964,-0.4356603,-0.34001 Quadrupole=20.0130509,-7.3188549,-12.694196,17.4915771,5.6670115,4.6079833 PG=C01 [X(H19O9)] 0 -2.3654003664 1.1593345815 0.5556098711 0 -2.5911722686 0.2839110439 0.1708333584 0 -3.1977894439 1.5656049539 0.8259902181 0 2.5294226997 0.9514613871 0.8023709837 0 0.3184657899 1.8902766692 -0.8826042533 0 -0.6014190173 -3.1142245578 1.4921423688 0 -2.4531504341 -1.3340972269 -0.6111450407 0 -3.2371617093 -1.8020691123 -0.9239445388 0 1.6117436534 0.8124142366 0.4009651382 0 0.9062617798 0.6784480364 1.1501086582 0 -1.921778859 -1.1166885233 -1.4097111755 0 1.5877713627 -0.0694097526 -0.1446556504 0 -0.5176704282 2.0156085423 -1.3558556197 0 -1.2031493126 1.8367194359 -0.6788874775 0 3.9694810611 1.1688449387 1.4457580846 0 4.0560339949 2.0654949964 1.79705827 0 -0.4802769415 -2.254139486 1.0717558193 0 -1.2807364414 -2.093824405 0.524742191 0 -0.2169794434 0.3296144386 2.0918056751 0 -0.3133947897 -0.6321075683 1.9217388703 0 -1.0198325004 0.7199114044 1.6816083053 0 -0.6750217294 -0.4629220674 -2.5165198936 0 -0.62963466 0.4852992758 -2.246372714 0 -0.7537624048 -0.4766493993 -3.4781401404 0 1.3298954563 -1.3778897775 -0.8506691332 0 0.7839684101 -1.8437849118 -0.1808727986 0 0.6907594241 -1.1397232854 -1.5579674652 0 4.6576909192 1.0960292752 0.7704343044 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:-2.3654,1.1593,.5556;-2.5912,.2839,.1708;-3.1978,1.5656,.826;2.5294,.9515,.8024;.3185,1.8903,-.8826;-.6014,-3.1142,1.4921;-2.4531,-1.3341,-.6111;-3.2372,-1.8021,-.9239;1.6117,.8124,.401;.9063,.6784,1.1501;-1.9218,-1.1167,-1.4097;1.5878,-.0694,-.1447;-.5177,2.0156,-1.3559;-1.2031,1.8367,-.6789;3.9695,1.1688,1.4458;4.056,2.0655,1.7971;-.4803,-2.2541,1.0718;-1.2807,-2.0938,.5247;-.217,.3296,2.0918;-.3134,-.6321,1.9217;-1.0198,.7199,1.6816;-.675,-.4629,-2.5165;-.6296,.4853,-2.2464;-.7538,-.4766,-3.4781;1.3299,-1.3779,-.8507;.784,-1.8438,-.1809;.6908,-1.1397,-1.558;4.6577,1.096,.7704; 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/ CONF8 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 45 626.5037763169 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) -0.0276838450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982544 0.000000 0.964900 1.562035 0.000000 4.905445 5.202399 5.760095 0.000000 3.131433 3.486565 3.922851 2.934084 0.000000 4.717206 4.153589 5.393116 5.177621 5.615215 0.000000 2.754309 1.802357 3.320861 5.661081 4.260532 3.319877 0.000000 3.423297 2.442776 3.795399 6.619335 5.126169 3.808723 0.965150 0.000000 3.995240 4.242261 4.886671 1.011235 2.117051 4.637591 4.706936 5.665933 0.000000 3.359829 3.653311 4.211334 1.682293 2.438433 4.095663 4.293950 5.255723 1.037722 0.000000 3.039666 2.215375 3.717696 5.383656 3.786605 3.762214 0.983529 1.560752 4.414269 4.215804 0.000000 4.198542 4.205703 5.149468 1.680995 2.448689 4.091767 4.259823 5.185497 1.037251 1.643217 3.874803 0.000000 2.793029 3.103057 3.485110 3.882670 0.968916 5.867989 3.939696 4.707106 3.011395 3.177332 3.433032 3.201124 0.000000 1.825832 2.249410 2.513314 4.112165 1.536125 5.439421 3.408984 4.175888 3.184165 3.022654 3.126204 3.421691 0.979882 0.000000 6.397123 6.741714 7.204949 1.592159 4.389948 6.264181 7.193453 8.147240 2.603375 3.116281 6.934285 3.120133 5.357292 5.631721 0.000000 6.602813 7.071351 7.335586 2.135653 4.602250 6.972398 7.728270 8.692101 3.081208 3.501929 7.492924 3.797419 5.555369 5.817358 0.966894 0.000000 3.933434 3.421877 4.694222 4.405308 4.651204 0.964959 2.751520 3.433308 3.772302 3.244796 3.086973 3.244923 4.911766 4.508040 5.626459 6.305824 0.000000 3.429357 2.737904 4.142133 4.885505 4.517868 1.561586 1.800550 2.451819 4.102193 3.586020 2.260053 3.574169 4.583269 4.111438 6.249645 6.884755 0.982680 0.000000 2.768401 3.054344 3.466293 3.097105 3.401394 3.516734 3.882569 4.770778 2.536980 1.506701 4.154366 2.901397 3.849592 3.304639 4.318349 4.621558 2.790271 3.075764 0.000000 3.047343 3.015465 3.788184 3.441262 3.824397 2.535432 3.389225 4.244424 2.847025 1.949495 3.730989 2.863747 4.218383 3.694594 4.670440 5.136586 1.838833 2.241420 0.981391 0.000000 1.808734 2.222981 2.488127 3.663862 3.120254 3.861550 3.395596 4.250393 2.928105 1.998512 3.707137 3.279919 3.340237 2.617786 5.015019 5.252461 3.083508 3.053444 0.982429 1.544238 0.000000 3.863558 3.383971 4.653134 4.825348 3.032201 4.806682 2.747934 3.300632 3.920140 4.152993 1.790765 3.301640 2.741353 2.990679 6.319313 6.883512 4.015234 3.503713 4.698359 4.456180 4.375188 0.000000 3.364270 3.119467 4.147517 4.414951 2.175482 5.189784 3.051128 3.712151 3.484132 3.732609 2.221712 3.105126 1.774092 2.147619 5.937249 6.387632 4.305440 3.841209 4.360541 4.326865 3.954280 0.986997 0.000000 4.641655 4.155663 5.354401 5.580464 3.672713 5.628829 3.441337 3.801043 4.722792 5.050804 2.460144 4.093989 3.281948 3.659158 7.018650 7.577886 4.892425 4.349256 5.653538 5.420035 5.303353 0.964936 1.567802 0.000000 4.697908 4.379477 5.654669 3.097948 3.421246 3.497656 3.790874 4.587299 2.538397 2.900190 3.309704 1.508998 3.896735 4.096283 4.327453 5.128274 2.782131 3.036399 3.737185 3.307996 4.041586 2.762593 3.042897 3.472387 0.000000 4.413576 4.005292 5.337800 3.439009 3.827837 2.516405 3.305125 4.089423 2.842383 2.854492 3.059376 1.948286 4.239076 4.212216 4.676468 5.468189 1.826413 2.196228 3.300095 2.663333 3.646241 3.080695 3.418947 3.886598 0.981693 0.000000 4.369552 3.973231 5.303100 3.650333 3.126598 3.856365 3.289137 4.033516 2.914870 3.268924 2.616843 1.986870 3.384859 3.635778 5.010177 5.731902 3.086858 3.022381 4.037795 3.657097 4.108432 1.800622 2.204096 2.492664 0.982593 1.549445 0.000000 7.026661 7.318816 7.869699 2.133412 4.710864 6.775348 7.640572 8.578962 3.081354 3.793646 7.275890 3.408819 5.670194 6.082648 0.966953 1.534865 6.141102 6.745402 5.108407 5.387360 5.762463 6.455402 6.118000 7.057445 4.452244 4.955120 5.114351 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:1.6672,-.6501,2.0138;2.2303,-.1885,1.354;2.2272,-.8281,2.7791;-2.8013,-.2359,.0329;-.5008,-2.0455,.2365;.905,3.3589,-.3524;2.7896,.6334,-.1493;3.7275,.8021,-.3026;-1.8014,-.3856,.0489;-1.3668,.1585,.8183;2.5068,-.0106,-.8368;-1.3679,-.0117,-.8161;.3777,-2.4478,.3089;.8294,-1.9109,.993;-4.3746,.008,.0173;-4.8062,-.4936,.7223;.7009,2.422,-.2447;1.5614,1.948,-.2221;-.5577,.9815,1.7868;-.1583,1.6441,1.1829;.1994,.4066,2.0346;1.5573,-1.1739,-1.8125;1.1756,-1.7664,-1.1216;1.9429,-1.7443,-2.4886;-.5563,.601,-1.931;-.1524,1.3653,-1.4658;.1887,-.0284,-2.0507;-4.7621,-.3271,-.8028; 0.9206326 0.5329798 0.5221757 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= 2.56D-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 -688.770446093529 -688.770446094 1 6.863428355447e+02 -2.866730093309e+03 8.651297108550e+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. PT1985.500S Tue Aug 1 13:10:29 2023 -19.17650 -19.15143 -19.13637 -19.13522 -19.13478 -19.13464 -19.13133 -19.13072 -19.12472 -1.08058 -1.03851 -1.03533 -1.02729 -1.02478 -1.01904 -1.01482 -1.01089 -1.00269 -0.58333 -0.56620 -0.55781 -0.55046 -0.55011 -0.54612 -0.53563 -0.53473 -0.53276 -0.52888 -0.45423 -0.43638 -0.42778 -0.42126 -0.41470 -0.40137 -0.39840 -0.39542 -0.37369 -0.35223 -0.33924 -0.33559 -0.33476 -0.33355 -0.33087 -0.32977 -0.32532 0.00176 0.02748 0.04641 0.04818 0.06088 0.08473 0.08707 0.09181 0.10308 0.10430 0.12146 0.13122 0.13729 0.14104 0.14472 0.14994 0.15079 0.16111 0.16369 0.16961 0.17961 0.18808 0.19635 0.20252 0.20846 0.21165 0.21759 0.22417 0.22645 0.23826 0.24267 0.24549 0.24875 0.25021 0.26136 0.26579 0.26864 0.26958 0.27873 0.28185 0.28490 0.29241 0.29695 0.30827 0.31099 0.31509 0.34286 0.38221 0.42931 0.44179 0.44483 0.46579 0.47353 0.48064 0.49374 0.50575 0.51028 0.51813 0.52196 0.54459 0.54538 0.55627 0.55874 0.57820 0.58100 0.58809 0.59908 0.62396 0.62650 0.63811 0.65900 0.67200 0.68211 0.70177 0.91255 0.91962 0.92456 0.92705 0.94255 0.95256 0.97174 0.98115 0.98651 0.99220 1.00726 1.01202 1.01667 1.02775 1.03491 1.04366 1.05129 1.05760 1.07068 1.07575 1.09169 1.09927 1.10418 1.10980 1.11951 1.13821 1.17152 1.18461 1.22949 1.25422 1.26235 1.27517 1.27941 1.28132 1.28381 1.29965 1.30870 1.32356 1.33399 1.34571 1.38187 1.40048 1.40993 1.42451 1.43280 1.44677 1.45703 1.48908 1.50802 1.52522 1.53482 1.53844 1.55532 1.56773 1.57841 1.59476 1.61003 1.62890 1.63417 1.64604 1.65875 1.66673 1.68175 1.70937 1.72295 1.76323 1.77084 1.78354 1.81125 1.84279 1.85499 1.86947 1.89771 1.96516 2.04163 2.04540 2.04797 2.05375 2.06082 2.11599 2.18838 2.20013 2.21835 2.21998 2.25893 2.28915 2.32545 2.33381 2.35453 2.36736 2.41733 2.44080 2.48585 2.53102 2.55568 2.56019 2.56215 2.56521 2.59986 2.66190 2.67936 2.68191 2.70423 2.72047 2.76824 2.78860 2.79960 2.82164 2.84509 2.86231 2.89352 2.91970 3.06570 3.07187 3.09289 3.09803 3.10411 3.11347 3.11984 3.12761 3.13559 3.14333 3.15144 3.16109 3.17075 3.17922 3.18764 3.19778 3.26261 3.28491 3.28996 3.30587 3.31807 3.32758 3.34144 3.34290 3.36221 3.38373 3.48144 3.64302 3.67073 3.69688 3.70274 3.70912 3.72283 3.74053 3.76128 3.85363 3.88921 3.89740 3.90128 3.91097 3.91790 3.92027 3.93763 3.94595 3.98454 4.95650 4.98280 5.00463 5.00898 5.01088 5.03137 5.03856 5.05323 5.23184 5.36116 5.38825 5.39661 5.42483 5.45889 5.47495 5.48256 5.50481 5.58366 5.63393 5.63653 5.66025 5.66456 5.67929 5.69416 5.71529 5.73109 5.75012 49.84353 49.90263 49.91459 49.92205 49.92486 49.92988 49.93397 49.94650 49.97973 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 -0.746620 0.386764 0.371347 0.572804 0.330138 0.373426 -0.727500 0.369722 -0.769081 0.493740 0.393604 0.492526 -0.678839 0.369249 -0.643762 0.336583 -0.743721 0.381634 -0.691227 0.365343 0.377352 -0.768727 0.395331 0.368884 -0.701398 0.369442 0.387621 0.335366 1.00000 1.4561 0.3424 -0.8232 1.7074 1.7287 -53.9274 -52.6012 14.0118 0.4387 1.2224 36.6620 -18.9941 -17.6679 14.0118 0.4387 1.2224 -87.7202 69.9108 10.8771 21.2593 -43.3142 -4.5181 33.5352 -33.1209 -20.6047 4.6911 -352.1409 -612.5985 -585.4274 262.9098 15.4916 62.0429 12.6791 24.6140 10.9489 -327.1934 -228.1766 -201.2216 -7.0530 -23.4474 -27.0432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF8 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7704461 RMSD=3.677e-09 Dipole=-0.3818964,-0.4356603,-0.34001 Quadrupole=20.0130509,-7.3188549,-12.694196,17.4915771,5.6670115,4.6079833 PG=C01 [X(H19O9)] 0 -2.3654003664 1.1593345815 0.5556098711 0 -2.5911722686 0.2839110439 0.1708333584 0 -3.1977894439 1.5656049539 0.8259902181 0 2.5294226997 0.9514613871 0.8023709837 0 0.3184657899 1.8902766692 -0.8826042533 0 -0.6014190173 -3.1142245578 1.4921423688 0 -2.4531504341 -1.3340972269 -0.6111450407 0 -3.2371617093 -1.8020691123 -0.9239445388 0 1.6117436534 0.8124142366 0.4009651382 0 0.9062617798 0.6784480364 1.1501086582 0 -1.921778859 -1.1166885233 -1.4097111755 0 1.5877713627 -0.0694097526 -0.1446556504 0 -0.5176704282 2.0156085423 -1.3558556197 0 -1.2031493126 1.8367194359 -0.6788874775 0 3.9694810611 1.1688449387 1.4457580846 0 4.0560339949 2.0654949964 1.79705827 0 -0.4802769415 -2.254139486 1.0717558193 0 -1.2807364414 -2.093824405 0.524742191 0 -0.2169794434 0.3296144386 2.0918056751 0 -0.3133947897 -0.6321075683 1.9217388703 0 -1.0198325004 0.7199114044 1.6816083053 0 -0.6750217294 -0.4629220674 -2.5165198936 0 -0.62963466 0.4852992758 -2.246372714 0 -0.7537624048 -0.4766493993 -3.4781401404 0 1.3298954563 -1.3778897775 -0.8506691332 0 0.7839684101 -1.8437849118 -0.1808727986 0 0.6907594241 -1.1397232854 -1.5579674652 0 4.6576909192 1.0960292752 0.7704343044 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:-2.3654,1.1593,.5556;-2.5912,.2839,.1708;-3.1978,1.5656,.826;2.5294,.9515,.8024;.3185,1.8903,-.8826;-.6014,-3.1142,1.4921;-2.4531,-1.3341,-.6111;-3.2372,-1.8021,-.9239;1.6117,.8124,.401;.9063,.6784,1.1501;-1.9218,-1.1167,-1.4097;1.5878,-.0694,-.1447;-.5177,2.0156,-1.3559;-1.2031,1.8367,-.6789;3.9695,1.1688,1.4458;4.056,2.0655,1.7971;-.4803,-2.2541,1.0718;-1.2807,-2.0938,.5247;-.217,.3296,2.0918;-.3134,-.6321,1.9217;-1.0198,.7199,1.6816;-.675,-.4629,-2.5165;-.6296,.4853,-2.2464;-.7538,-.4766,-3.4781;1.3299,-1.3779,-.8507;.784,-1.8438,-.1809;.6908,-1.1397,-1.558;4.6577,1.096,.7704; 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/ CONF8 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 45 626.5037763169 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) -0.0276838450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982544 0.000000 0.964900 1.562035 0.000000 4.905445 5.202399 5.760095 0.000000 3.131433 3.486565 3.922851 2.934084 0.000000 4.717206 4.153589 5.393116 5.177621 5.615215 0.000000 2.754309 1.802357 3.320861 5.661081 4.260532 3.319877 0.000000 3.423297 2.442776 3.795399 6.619335 5.126169 3.808723 0.965150 0.000000 3.995240 4.242261 4.886671 1.011235 2.117051 4.637591 4.706936 5.665933 0.000000 3.359829 3.653311 4.211334 1.682293 2.438433 4.095663 4.293950 5.255723 1.037722 0.000000 3.039666 2.215375 3.717696 5.383656 3.786605 3.762214 0.983529 1.560752 4.414269 4.215804 0.000000 4.198542 4.205703 5.149468 1.680995 2.448689 4.091767 4.259823 5.185497 1.037251 1.643217 3.874803 0.000000 2.793029 3.103057 3.485110 3.882670 0.968916 5.867989 3.939696 4.707106 3.011395 3.177332 3.433032 3.201124 0.000000 1.825832 2.249410 2.513314 4.112165 1.536125 5.439421 3.408984 4.175888 3.184165 3.022654 3.126204 3.421691 0.979882 0.000000 6.397123 6.741714 7.204949 1.592159 4.389948 6.264181 7.193453 8.147240 2.603375 3.116281 6.934285 3.120133 5.357292 5.631721 0.000000 6.602813 7.071351 7.335586 2.135653 4.602250 6.972398 7.728270 8.692101 3.081208 3.501929 7.492924 3.797419 5.555369 5.817358 0.966894 0.000000 3.933434 3.421877 4.694222 4.405308 4.651204 0.964959 2.751520 3.433308 3.772302 3.244796 3.086973 3.244923 4.911766 4.508040 5.626459 6.305824 0.000000 3.429357 2.737904 4.142133 4.885505 4.517868 1.561586 1.800550 2.451819 4.102193 3.586020 2.260053 3.574169 4.583269 4.111438 6.249645 6.884755 0.982680 0.000000 2.768401 3.054344 3.466293 3.097105 3.401394 3.516734 3.882569 4.770778 2.536980 1.506701 4.154366 2.901397 3.849592 3.304639 4.318349 4.621558 2.790271 3.075764 0.000000 3.047343 3.015465 3.788184 3.441262 3.824397 2.535432 3.389225 4.244424 2.847025 1.949495 3.730989 2.863747 4.218383 3.694594 4.670440 5.136586 1.838833 2.241420 0.981391 0.000000 1.808734 2.222981 2.488127 3.663862 3.120254 3.861550 3.395596 4.250393 2.928105 1.998512 3.707137 3.279919 3.340237 2.617786 5.015019 5.252461 3.083508 3.053444 0.982429 1.544238 0.000000 3.863558 3.383971 4.653134 4.825348 3.032201 4.806682 2.747934 3.300632 3.920140 4.152993 1.790765 3.301640 2.741353 2.990679 6.319313 6.883512 4.015234 3.503713 4.698359 4.456180 4.375188 0.000000 3.364270 3.119467 4.147517 4.414951 2.175482 5.189784 3.051128 3.712151 3.484132 3.732609 2.221712 3.105126 1.774092 2.147619 5.937249 6.387632 4.305440 3.841209 4.360541 4.326865 3.954280 0.986997 0.000000 4.641655 4.155663 5.354401 5.580464 3.672713 5.628829 3.441337 3.801043 4.722792 5.050804 2.460144 4.093989 3.281948 3.659158 7.018650 7.577886 4.892425 4.349256 5.653538 5.420035 5.303353 0.964936 1.567802 0.000000 4.697908 4.379477 5.654669 3.097948 3.421246 3.497656 3.790874 4.587299 2.538397 2.900190 3.309704 1.508998 3.896735 4.096283 4.327453 5.128274 2.782131 3.036399 3.737185 3.307996 4.041586 2.762593 3.042897 3.472387 0.000000 4.413576 4.005292 5.337800 3.439009 3.827837 2.516405 3.305125 4.089423 2.842383 2.854492 3.059376 1.948286 4.239076 4.212216 4.676468 5.468189 1.826413 2.196228 3.300095 2.663333 3.646241 3.080695 3.418947 3.886598 0.981693 0.000000 4.369552 3.973231 5.303100 3.650333 3.126598 3.856365 3.289137 4.033516 2.914870 3.268924 2.616843 1.986870 3.384859 3.635778 5.010177 5.731902 3.086858 3.022381 4.037795 3.657097 4.108432 1.800622 2.204096 2.492664 0.982593 1.549445 0.000000 7.026661 7.318816 7.869699 2.133412 4.710864 6.775348 7.640572 8.578962 3.081354 3.793646 7.275890 3.408819 5.670194 6.082648 0.966953 1.534865 6.141102 6.745402 5.108407 5.387360 5.762463 6.455402 6.118000 7.057445 4.452244 4.955120 5.114351 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:1.6672,-.6501,2.0138;2.2303,-.1885,1.354;2.2272,-.8281,2.7791;-2.8013,-.2359,.0329;-.5008,-2.0455,.2365;.905,3.3589,-.3524;2.7896,.6334,-.1493;3.7275,.8021,-.3026;-1.8014,-.3856,.0489;-1.3668,.1585,.8183;2.5068,-.0106,-.8368;-1.3679,-.0117,-.8161;.3777,-2.4478,.3089;.8294,-1.9109,.993;-4.3746,.008,.0173;-4.8062,-.4936,.7223;.7009,2.422,-.2447;1.5614,1.948,-.2221;-.5577,.9815,1.7868;-.1583,1.6441,1.1829;.1994,.4066,2.0346;1.5573,-1.1739,-1.8125;1.1756,-1.7664,-1.1216;1.9429,-1.7443,-2.4886;-.5563,.601,-1.931;-.1524,1.3653,-1.4658;.1887,-.0284,-2.0507;-4.7621,-.3271,-.8028; 0.9206326 0.5329798 0.5221757 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= 1.51D-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 -688.777813790742 -688.794645466066 -0.016831675324 -688.794708770757 -0.000063304691 -688.794719964215 -0.000011193458 -688.794725666865 -0.000005702650 -688.794725719635 -0.000000052770 -688.794725745876 -0.000000026241 -688.794725746040 -0.000000000164 -688.794725746115 -0.000000000076 -688.794725746 9 6.862855259210e+02 -2.866865219599e+03 8.652978671159e+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. PT2664.900S Tue Aug 1 13:16:04 2023 -19.17592 -19.15112 -19.13620 -19.13501 -19.13457 -19.13431 -19.13132 -19.13069 -19.12471 -1.07970 -1.03756 -1.03444 -1.02642 -1.02394 -1.01818 -1.01391 -1.00994 -1.00175 -0.58225 -0.56530 -0.55689 -0.54937 -0.54911 -0.54516 -0.53472 -0.53384 -0.53180 -0.52789 -0.45428 -0.43639 -0.42789 -0.42142 -0.41478 -0.40156 -0.39852 -0.39550 -0.37393 -0.35259 -0.33949 -0.33589 -0.33509 -0.33378 -0.33104 -0.33000 -0.32566 0.00072 0.02629 0.04450 0.04629 0.05928 0.08321 0.08544 0.09061 0.10226 0.10365 0.11975 0.13006 0.13592 0.13972 0.14326 0.14768 0.14937 0.15971 0.16169 0.16735 0.17755 0.18663 0.19404 0.20060 0.20533 0.20848 0.21410 0.22085 0.22346 0.23421 0.23979 0.24193 0.24594 0.24842 0.25832 0.26416 0.26560 0.26610 0.27491 0.27664 0.27888 0.28453 0.29251 0.30313 0.30342 0.31018 0.33517 0.36341 0.39877 0.41756 0.42687 0.44249 0.45481 0.46077 0.47377 0.47429 0.47892 0.48934 0.49121 0.49697 0.50444 0.51055 0.51275 0.52041 0.52994 0.53627 0.54789 0.55740 0.55973 0.57135 0.57693 0.60192 0.60309 0.60991 0.62512 0.64036 0.64505 0.65043 0.65364 0.67620 0.68428 0.69393 0.70123 0.70200 0.72069 0.73386 0.74297 0.78408 0.79072 0.79791 0.80436 0.81702 0.82380 0.83768 0.84952 0.85674 0.85999 0.86239 0.86865 0.87184 0.88343 0.88589 0.89753 0.90831 0.91030 0.91690 0.92387 0.92908 0.93259 0.94911 0.95375 0.95949 0.96492 0.97114 0.97539 0.98917 1.00103 1.00351 1.01055 1.01622 1.01857 1.02719 1.03619 1.04216 1.05007 1.06396 1.08072 1.08399 1.09782 1.10819 1.11175 1.13230 1.13388 1.14363 1.15230 1.16024 1.17124 1.17834 1.19330 1.20270 1.20893 1.21202 1.22168 1.23244 1.23824 1.24639 1.24968 1.26268 1.27523 1.28754 1.29546 1.31329 1.32200 1.32711 1.34696 1.36060 1.36993 1.38610 1.39205 1.40696 1.42122 1.43239 1.43520 1.44338 1.45285 1.46555 1.47610 1.49148 1.50291 1.50653 1.52267 1.52491 1.55117 1.55250 1.56410 1.57263 1.58484 1.60382 1.63085 1.64129 1.66329 1.67308 1.68664 1.70714 1.72974 1.74260 1.75799 1.77349 1.79837 1.82146 1.85413 1.86492 1.88912 1.89330 1.95032 1.98230 1.99024 2.02220 2.06139 2.07975 2.11065 2.13571 2.18527 2.18831 2.21501 2.24941 2.26750 2.27845 2.29666 2.31946 2.33187 2.40758 2.66212 2.70476 2.70653 2.72393 2.72684 2.73941 2.75847 2.76374 2.77530 2.78134 2.79127 2.86219 2.95155 2.96904 2.97566 3.01304 3.02476 3.04746 3.07192 3.08302 3.11849 3.14252 3.15188 3.17098 3.18147 3.20118 3.21661 3.22559 3.23596 3.24688 3.25455 3.26886 3.29185 3.31861 3.33831 3.34099 3.34759 3.35567 3.36468 3.38186 3.40372 3.41219 3.41763 3.42471 3.43187 3.43927 3.45057 3.45856 3.45974 3.47027 3.47231 3.48577 3.49170 3.50024 3.51226 3.52581 3.53115 3.53878 3.55674 3.56788 3.57674 3.58966 3.60475 3.65928 3.66638 3.78988 3.80658 3.84188 3.89540 3.90554 3.93667 3.95799 3.97043 3.97786 4.00508 4.02425 4.03200 4.04498 4.05798 4.07463 4.09267 4.10050 4.12418 4.15091 4.16446 4.17130 4.17911 4.20405 4.21857 4.24134 4.25132 4.26591 4.28202 4.32250 4.33178 4.33937 4.36934 4.37862 4.38608 4.41334 4.45591 4.45810 4.55109 4.62884 4.63674 4.64555 4.65382 4.66022 4.72606 4.74536 4.74704 4.76090 4.81841 4.83925 4.84276 4.84566 4.85710 4.87210 4.88749 4.91035 4.92532 5.03444 5.06784 5.07911 5.10133 5.11919 5.14777 5.14887 5.16963 5.17769 5.20227 5.20551 5.20732 5.22185 5.23035 5.25091 5.26197 5.27052 5.27810 5.28198 5.28745 5.29916 5.30434 5.32497 5.33389 5.34792 5.34973 5.36329 5.37188 5.38570 5.38894 5.41068 5.41145 5.42313 5.43297 5.43523 5.44672 5.45935 5.46281 5.49386 5.50799 5.52329 5.52984 5.53688 5.54359 5.57260 5.57603 5.57801 5.58407 5.58717 5.59373 5.59808 5.62980 5.63464 5.63764 5.66496 5.68145 5.71122 5.71946 5.73446 5.74969 5.77082 5.77470 5.78626 5.79111 5.80535 5.82249 5.83737 5.84599 5.87915 5.89488 5.94735 6.73457 6.75980 6.94638 6.95825 6.95987 6.96957 6.97543 6.99425 6.99901 7.00407 7.01202 7.02621 7.04372 7.05210 7.06513 7.09459 7.10841 7.11381 7.20034 14.35973 14.36344 14.36655 14.37101 14.37429 14.38064 14.38341 14.39406 14.39624 14.40489 14.40935 14.41359 14.42092 14.42369 14.43143 14.44137 14.45534 14.46039 14.46483 14.47086 14.47643 14.48535 14.49216 14.50289 14.50666 14.50932 14.51808 14.64388 14.66613 14.67025 14.67592 14.67992 14.68444 14.69864 14.70592 14.85437 14.87753 15.05084 15.05312 15.05727 15.05842 15.06039 15.06454 15.06817 15.08737 49.96307 50.01766 50.02017 50.03696 50.03869 50.06397 50.08122 50.08640 50.11270 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 -0.724547 0.419736 0.326861 0.619024 0.310195 0.328405 -0.729032 0.323297 -0.848722 0.612000 0.427887 0.606641 -0.737376 0.405422 -0.628044 0.307543 -0.715866 0.413628 -0.820555 0.390919 0.406249 -0.751286 0.442616 0.324197 -0.835931 0.401826 0.417716 0.307195 1.00000 1.2232 0.3586 -0.7953 1.5024 1.2931 -53.2437 -51.9085 13.3723 0.4063 1.2061 35.9128 -18.6240 -17.2888 13.3723 0.4063 1.2061 -87.0580 67.8848 10.6694 20.6703 -41.3391 -4.3183 32.3569 -32.5814 -20.1612 4.5670 -368.3373 -603.6301 -578.3417 254.9818 14.3523 58.9729 12.1730 24.4415 10.8453 -326.3988 -227.2796 -200.6972 -6.6581 -23.0299 -28.3324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF8 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7947257 RMSD=3.370e-09 Dipole=-0.3031586,-0.4103022,-0.2985632 Quadrupole=19.6027857,-7.2863207,-12.316465,16.9513778,5.7000788,4.5050399 PG=C01 [X(H19O9)] 0 -2.3654003664 1.1593345815 0.5556098711 0 -2.5911722686 0.2839110439 0.1708333584 0 -3.1977894439 1.5656049539 0.8259902181 0 2.5294226997 0.9514613871 0.8023709837 0 0.3184657899 1.8902766692 -0.8826042533 0 -0.6014190173 -3.1142245578 1.4921423688 0 -2.4531504341 -1.3340972269 -0.6111450407 0 -3.2371617093 -1.8020691123 -0.9239445388 0 1.6117436534 0.8124142366 0.4009651382 0 0.9062617798 0.6784480364 1.1501086582 0 -1.921778859 -1.1166885233 -1.4097111755 0 1.5877713627 -0.0694097526 -0.1446556504 0 -0.5176704282 2.0156085423 -1.3558556197 0 -1.2031493126 1.8367194359 -0.6788874775 0 3.9694810611 1.1688449387 1.4457580846 0 4.0560339949 2.0654949964 1.79705827 0 -0.4802769415 -2.254139486 1.0717558193 0 -1.2807364414 -2.093824405 0.524742191 0 -0.2169794434 0.3296144386 2.0918056751 0 -0.3133947897 -0.6321075683 1.9217388703 0 -1.0198325004 0.7199114044 1.6816083053 0 -0.6750217294 -0.4629220674 -2.5165198936 0 -0.62963466 0.4852992758 -2.246372714 0 -0.7537624048 -0.4766493993 -3.4781401404 0 1.3298954563 -1.3778897775 -0.8506691332 0 0.7839684101 -1.8437849118 -0.1808727986 0 0.6907594241 -1.1397232854 -1.5579674652 0 4.6576909192 1.0960292752 0.7704343044