Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF134 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7475,1.4162,2.61;-.7786,1.2897,2.5906;-2.0941,.5191,2.5676;-2.6935,-1.1313,-.5232;-.6943,-1.3793,.7511;-1.0902,-.9866,-2.199;2.0555,-2.2945,-.1892;1.3,-2.1029,.4149;-1.7447,1.8201,-.1627;-.7861,1.9346,-.3095;2.8392,-2.1394,.3462;-1.8279,1.7876,.8114;-.0288,-1.6461,1.4153;.3254,-.8039,1.7562;-1.7861,-.8167,-.5893;-1.8317,.1648,-.4487;-.6032,-1.0244,-3.0494;-.3972,-1.957,-3.1649;1.0436,1.8003,-.3576;1.3492,1.0691,-.9635;1.5959,2.5638,-.5525;1.7913,-.1879,-1.9177;.9699,-.4369,-2.3901;1.9406,-.9369,-1.299;.9189,.8828,2.1645;1.0683,1.2579,1.2652;1.7149,1.0643,2.6733; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211494/Gau-33306.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211494/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF134 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 5 5 6 6 7 7 7 8 9 9 9 10 13 14 15 17 17 19 19 19 20 22 22 25 25 2 3 12 25 15 13 15 15 17 8 11 24 13 10 12 16 19 14 25 16 18 23 20 21 26 22 23 24 26 27 0.9773 0.9627 1.8383 1.7969 0.9626 0.9773 1.8181 1.7619 0.9806 0.9861 0.9617 1.7572 1.7249 0.9765 0.9782 1.6821 1.8353 0.9751 1.8341 0.9925 0.9621 1.804 0.9976 0.9622 1.7112 1.6389 0.9797 0.9829 0.9858 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 10 10 12 5 5 8 4 4 4 5 5 6 6 6 18 10 10 10 20 20 21 20 20 23 2 2 2 14 14 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 12 12 11 24 24 12 16 16 8 14 14 5 6 16 6 16 16 18 23 23 20 21 26 21 26 26 23 24 24 14 26 27 26 27 27 103.6211 92.8727 97.4354 104.5939 100.7634 106.2753 103.7205 98.0855 97.5984 101.697 104.4249 98.7246 114.4752 113.7977 105.6805 113.9864 103.2411 104.0612 104.345 95.9475 99.9519 112.0199 121.2993 90.7294 106.418 109.8315 115.8083 104.4474 105.0113 103.7242 87.4399 105.8614 127.8448 101.296 123.9902 106.5786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 15 7 9 1 13 9 19 17 7 19 1 13 15 7 9 1 13 9 19 17 7 19 2 5 6 8 10 12 14 16 20 23 24 26 2 5 6 8 10 12 14 16 20 23 24 26 25 15 17 13 19 9 25 15 22 22 22 25 25 15 17 13 19 9 25 15 22 22 22 25 4 1 7 6 2 4 3 3 4 1 1 4 4 1 7 6 2 4 3 3 4 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.5092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4667 175.099 177.2801 170.6371 172.7145 178.6397 178.8663 177.0985 174.7934 177.0429 169.8839 176.4106 174.1318 185.3135 183.5809 170.8118 190.2714 188.333 185.9372 181.3688 173.8001 184.0321 182.451 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 D65 D66 D67 2 2 3 3 3 3 3 12 12 12 11 11 24 24 8 8 11 11 10 10 10 12 12 12 12 12 12 16 16 16 8 8 8 14 14 14 5 5 5 8 8 8 4 4 5 5 16 16 6 6 18 18 10 10 21 21 26 26 10 10 10 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 9 9 9 25 25 25 25 25 25 13 13 13 13 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 10 16 10 16 14 26 27 14 26 27 5 14 5 14 20 23 20 23 4 5 6 4 5 6 20 21 26 20 21 26 4 6 16 4 6 16 2 26 27 2 26 27 18 23 18 23 18 23 20 24 20 24 23 24 23 24 23 24 2 14 27 2 14 27 2 14 27 -13.0164 85.4455 -116.6849 -18.2229 9.9406 110.2691 -122.3484 -86.8912 13.4373 140.8198 152.3846 46.0259 43.0851 -63.2736 38.0059 -70.1732 -70.7479 -178.927 -177.6138 61.8553 -56.1054 77.6721 -42.8587 -160.8195 126.6789 -103.4783 16.5365 28.6879 158.5307 -81.4545 133.905 0.1353 -111.0772 -125.0623 101.1681 -10.0444 57.0724 -48.529 -166.5494 160.3729 54.7714 -63.249 -74.6234 -175.3721 60.0624 -40.6862 170.3914 69.6428 -45.2176 62.7625 -150.3684 -42.3883 11.7445 -96.5825 -123.5804 128.0926 109.8604 1.5334 -12.954 75.7553 -152.6088 -125.407 -36.6976 94.9383 111.8018 -159.4888 -27.8529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 609.6474234783 27 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= 306 RedAO= T EigKep= 1.93D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00092 0.00231 0.00256 0.00302 0.00366 0.00389 0.00420 0.00479 0.00583 0.00623 0.00691 0.00850 0.00947 0.01303 0.01510 0.01720 0.01787 0.02711 0.03175 0.03305 0.03669 0.03789 0.04012 0.04092 0.04305 0.04385 0.04420 0.04652 0.04810 0.05034 0.05196 0.05264 0.05319 0.05534 0.05614 0.05725 0.05802 0.06037 0.06181 0.06265 0.06362 0.06667 0.06726 0.06822 0.06879 0.07108 0.07162 0.07278 0.07471 0.07996 0.08083 0.08250 0.08599 0.09345 0.10094 0.11031 0.42544 0.44537 0.44918 0.45759 0.48050 0.48431 0.49172 0.50021 0.50108 0.50346 0.50760 0.52533 0.54839 0.54943 0.55014 0.55044 0.55138 0.59294 -1.28304971e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D65 D66 D67 1.85441 1.82376 3.49334 3.39324 1.82418 1.85181 3.45372 3.36049 1.85859 1.86538 1.82368 3.41012 3.33037 1.85188 1.85177 3.26098 3.44927 1.84952 3.45965 1.87349 1.82397 3.42704 1.87603 1.82347 3.33107 3.23319 1.85527 1.85620 1.86163 1.82335 1.83391 1.59151 1.90011 1.83507 1.73028 1.93585 1.81552 1.73336 1.79073 1.84872 1.82500 1.74514 2.04286 2.01322 1.85066 1.91567 1.77415 1.83717 1.83275 1.71503 1.88291 1.95092 2.07939 1.52197 1.85889 1.95403 2.08543 1.83763 1.82361 1.81834 1.66307 1.85919 2.15832 1.75751 2.11740 1.85920 2.98991 3.11703 3.06881 3.07488 3.02459 3.11574 3.16856 3.14943 3.07078 3.05260 3.06373 2.92783 2.98695 3.05032 3.24923 3.18716 3.02293 3.33188 3.26380 3.28993 3.17873 3.09361 3.21445 3.17716 -0.44240 1.32299 -2.27825 -0.51286 0.56280 2.34260 -1.80234 -1.31655 0.46325 2.60150 2.71025 0.82753 0.72025 -1.16246 0.73238 -1.16592 -1.18218 -3.08048 -3.11566 1.01844 -0.94829 1.31691 -0.83217 -2.79890 2.31347 -1.75327 0.36864 0.50049 2.71694 -1.44433 2.36660 0.01414 -1.90959 -2.10676 1.82397 -0.09976 0.95427 -0.92505 -2.94696 2.84201 0.96268 -1.05923 -1.11554 -3.03896 1.25667 -0.66675 3.13102 1.20760 -0.80233 1.08578 -2.68865 -0.80053 0.18638 -1.71161 -2.12728 2.25791 1.83329 -0.06471 -0.35698 1.32689 -2.72468 -2.29142 -0.60755 1.62406 1.74999 -2.84933 -0.61771 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00033 0.00026 -0.00001 0.00000 0.00010 0.00015 -0.00002 -0.00002 0.00001 -0.00006 0.00007 0.00000 -0.00002 -0.00029 0.00032 -0.00002 0.00020 0.00002 -0.00001 0.00022 0.00005 -0.00000 -0.00014 -0.00052 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00029 -0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00014 0.00015 0.00017 0.00005 0.00036 0.00039 0.00007 0.00015 -0.00056 -0.00026 0.00021 0.00013 0.00016 0.00015 0.00014 -0.00034 -0.00011 0.00006 0.00021 0.00004 0.00041 0.00024 0.00002 0.00024 -0.00001 -0.00030 0.00006 -0.00001 0.00008 -0.00004 0.00007 0.00054 -0.00025 0.00009 0.00033 0.00010 0.00011 -0.00030 -0.00051 -0.00011 -0.00028 0.00023 0.00026 0.00029 0.00007 0.00018 -0.00004 0.00009 0.00025 -0.00005 0.00011 0.00036 -0.00021 0.00002 0.00022 0.00014 0.00035 0.00005 0.00016 0.00012 0.00050 0.00061 0.00057 0.00043 0.00024 0.00045 0.00026 -0.00022 -0.00068 -0.00022 -0.00068 0.00015 -0.00025 0.00043 0.00010 -0.00030 0.00038 0.00012 0.00002 -0.00009 -0.00010 -0.00020 -0.00031 -0.00054 -0.00038 -0.00036 -0.00003 0.00014 0.00016 -0.00012 -0.00016 -0.00028 0.00014 0.00010 -0.00002 0.00059 0.00022 0.00076 0.00040 0.00036 -0.00001 -0.00042 -0.00012 -0.00064 -0.00034 0.00027 0.00006 0.00059 0.00038 0.00020 -0.00001 -0.00036 -0.00014 -0.00016 -0.00045 -0.00024 -0.00026 -0.00083 -0.00062 -0.00063 0.00000 0.00000 -0.00005 -0.00008 -0.00000 -0.00002 0.00033 0.00030 -0.00003 0.00002 -0.00000 0.00005 -0.00020 0.00002 0.00001 0.00015 -0.00034 0.00001 -0.00009 -0.00003 0.00000 -0.00008 -0.00001 0.00000 0.00020 0.00010 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00009 -0.00004 0.00002 -0.00013 0.00005 -0.00000 0.00005 0.00010 -0.00017 -0.00001 -0.00015 0.00008 0.00005 -0.00000 -0.00017 -0.00001 0.00006 -0.00000 -0.00002 0.00009 -0.00009 -0.00014 0.00013 0.00000 0.00002 0.00008 -0.00022 0.00009 -0.00003 0.00012 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 0.00010 -0.00001 -0.00011 0.00022 -0.00016 -0.00014 -0.00031 -0.00003 0.00011 0.00024 0.00004 -0.00010 0.00002 0.00023 -0.00008 0.00000 0.00006 -0.00016 -0.00014 0.00018 0.00020 -0.00015 -0.00003 0.00008 -0.00003 0.00006 -0.00001 0.00008 -0.00004 -0.00008 -0.00012 0.00001 -0.00003 -0.00007 -0.00004 0.00005 -0.00006 0.00003 -0.00007 0.00014 -0.00004 0.00017 0.00009 0.00002 0.00022 0.00008 0.00000 0.00021 0.00012 -0.00004 0.00007 0.00001 -0.00016 -0.00004 -0.00007 -0.00002 -0.00006 -0.00023 -0.00018 -0.00022 0.00006 0.00007 0.00007 -0.00011 -0.00010 -0.00010 0.00000 -0.00005 -0.00005 -0.00011 -0.00010 -0.00015 0.00014 0.00020 0.00013 0.00019 -0.00001 0.00006 0.00016 0.00022 0.00012 0.00019 -0.00001 0.00008 0.00003 0.00005 0.00014 0.00009 -0.00010 -0.00000 -0.00005 -0.00001 0.00000 0.00028 0.00019 -0.00002 -0.00002 0.00043 0.00045 -0.00004 0.00000 0.00000 -0.00001 -0.00013 0.00002 -0.00001 -0.00014 -0.00002 -0.00001 0.00011 -0.00001 -0.00001 0.00014 0.00005 -0.00000 0.00006 -0.00043 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00037 -0.00041 0.00002 -0.00013 0.00005 -0.00000 0.00019 0.00026 0.00000 0.00004 0.00021 0.00047 0.00012 0.00015 -0.00073 -0.00028 0.00027 0.00013 0.00014 0.00024 0.00005 -0.00048 0.00003 0.00006 0.00024 0.00012 0.00019 0.00033 -0.00000 0.00036 -0.00003 -0.00032 -0.00002 -0.00003 0.00007 0.00006 0.00006 0.00043 -0.00003 -0.00007 0.00019 -0.00021 0.00009 -0.00019 -0.00027 -0.00007 -0.00039 0.00025 0.00049 0.00021 0.00007 0.00024 -0.00020 -0.00004 0.00043 0.00016 -0.00004 0.00033 -0.00013 -0.00001 0.00028 0.00013 0.00043 0.00001 0.00008 0.00000 0.00051 0.00058 0.00050 0.00040 0.00030 0.00039 0.00029 -0.00029 -0.00053 -0.00027 -0.00051 0.00024 -0.00023 0.00066 0.00017 -0.00030 0.00059 0.00025 -0.00002 -0.00002 -0.00009 -0.00035 -0.00036 -0.00061 -0.00040 -0.00042 -0.00026 -0.00004 -0.00006 -0.00007 -0.00009 -0.00022 0.00002 -0.00000 -0.00012 0.00059 0.00017 0.00071 0.00029 0.00026 -0.00016 -0.00028 0.00008 -0.00050 -0.00015 0.00026 0.00011 0.00075 0.00060 0.00032 0.00018 -0.00037 -0.00006 -0.00013 -0.00041 -0.00010 -0.00017 -0.00093 -0.00062 -0.00069 1.85440 1.82376 3.49362 3.39343 1.82416 1.85179 3.45415 3.36094 1.85855 1.86538 1.82368 3.41010 3.33024 1.85190 1.85176 3.26084 3.44925 1.84951 3.45976 1.87348 1.82396 3.42718 1.87607 1.82347 3.33113 3.23276 1.85525 1.85619 1.86162 1.82335 1.83389 1.59114 1.89970 1.83509 1.73015 1.93590 1.81552 1.73355 1.79099 1.84872 1.82503 1.74535 2.04333 2.01334 1.85080 1.91494 1.77387 1.83744 1.83287 1.71517 1.88315 1.95097 2.07892 1.52200 1.85894 1.95427 2.08555 1.83782 1.82394 1.81834 1.66343 1.85916 2.15800 1.75750 2.11737 1.85927 2.98997 3.11709 3.06924 3.07485 3.02452 3.11593 3.16835 3.14952 3.07059 3.05233 3.06366 2.92744 2.98720 3.05081 3.24944 3.18723 3.02317 3.33168 3.26375 3.29036 3.17889 3.09358 3.21477 3.17702 -0.44242 1.32327 -2.27811 -0.51243 0.56281 2.34268 -1.80233 -1.31604 0.46383 2.60200 2.71064 0.82783 0.72064 -1.16217 0.73209 -1.16646 -1.18244 -3.08099 -3.11542 1.01821 -0.94764 1.31709 -0.83247 -2.79831 2.31371 -1.75329 0.36862 0.50040 2.71659 -1.44469 2.36598 0.01374 -1.91001 -2.10702 1.82393 -0.09983 0.95421 -0.92515 -2.94718 2.84203 0.96268 -1.05935 -1.11494 -3.03880 1.25739 -0.66647 3.13129 1.20744 -0.80261 1.08585 -2.68915 -0.80068 0.18664 -1.71150 -2.12653 2.25852 1.83361 -0.06453 -0.35734 1.32684 -2.72481 -2.29183 -0.60765 1.62389 1.74906 -2.84994 -0.61840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001587 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.924630e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 5 5 6 6 7 7 7 8 9 9 9 10 13 14 15 17 17 19 19 19 20 22 22 25 25 2 3 12 25 15 13 15 15 17 8 11 24 13 10 12 16 19 14 25 16 18 23 20 21 26 22 23 24 26 27 0.9813 0.9651 1.8486 1.7956 0.9653 0.9799 1.8276 1.7783 0.9835 0.9871 0.9651 1.8046 1.7624 0.98 0.9799 1.7256 1.8253 0.9787 1.8308 0.9914 0.9652 1.8135 0.9928 0.9649 1.7627 1.7109 0.9818 0.9823 0.9851 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 10 10 12 5 5 8 4 4 4 5 5 6 6 6 18 10 10 10 20 20 21 20 20 23 2 2 2 14 14 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 12 12 11 24 24 12 16 16 8 14 14 5 6 16 6 16 16 18 23 23 20 21 26 21 26 26 23 24 24 14 26 27 26 27 27 105.0751 91.1868 108.8682 105.1419 99.138 110.9158 104.0216 99.3141 102.6013 105.924 104.5646 99.9889 117.0473 115.3491 106.0348 109.76 101.6512 105.262 105.0086 98.2641 107.8827 111.7794 119.1404 87.2025 106.5063 111.9579 119.4864 105.2883 104.4852 104.1833 95.2869 106.5239 123.6627 100.6981 121.3183 106.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 15 7 9 1 13 9 19 17 7 19 1 13 15 7 9 1 13 9 19 17 7 2 5 6 8 10 12 14 16 20 23 24 26 2 5 6 8 10 12 14 16 20 23 24 25 15 17 13 19 9 25 15 22 22 22 25 25 15 17 13 19 9 25 15 22 22 22 4 1 7 6 2 4 3 3 4 1 1 4 4 1 7 6 2 4 3 3 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.3094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5924 175.8299 176.1775 173.2961 178.5186 181.5453 180.449 175.9429 174.9012 175.539 167.7521 171.1394 174.7706 186.1673 182.6109 173.201 190.9028 187.0017 188.4991 182.128 177.2511 184.1742 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 D65 D66 2 2 3 3 3 3 3 12 12 12 11 11 24 24 8 8 11 11 10 10 10 12 12 12 12 12 12 16 16 16 8 8 8 14 14 14 5 5 5 8 8 8 4 4 5 5 16 16 6 6 18 18 10 10 21 21 26 26 10 10 10 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 9 9 9 25 25 25 25 25 25 13 13 13 13 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 10 16 10 16 14 26 27 14 26 27 5 14 5 14 20 23 20 23 4 5 6 4 5 6 20 21 26 20 21 26 4 6 16 4 6 16 2 26 27 2 26 27 18 23 18 23 18 23 20 24 20 24 23 24 23 24 23 24 2 14 27 2 14 27 2 14 -25.3479 75.8015 -130.5339 -29.3845 32.2461 134.221 -103.2663 -75.4328 26.5421 149.0549 155.2857 47.4142 41.2673 -66.6042 41.9621 -66.8025 -67.7337 -176.4983 -178.5143 58.3524 -54.3332 75.4536 -47.6798 -160.3654 132.5519 -100.4548 21.1216 28.676 155.6693 -82.7543 135.5959 0.8103 -109.4116 -120.7085 104.5059 -5.716 54.6759 -53.0017 -168.8486 162.835 55.1574 -60.6895 -63.9156 -174.1197 72.002 -38.2022 179.3944 69.1903 -45.9703 62.2105 -154.0481 -45.8673 10.679 -98.068 -121.8841 129.369 105.0395 -3.7075 -20.4533 76.0254 -156.1126 -131.2889 -34.8103 93.0518 100.267 -163.2544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261097353 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7475,1.4162,2.61;-.7786,1.2897,2.5906;-2.0941,.5191,2.5676;-2.6935,-1.1313,-.5232;-.6943,-1.3793,.7511;-1.0902,-.9866,-2.199;2.0555,-2.2945,-.1892;1.3,-2.1029,.4149;-1.7447,1.8201,-.1627;-.7861,1.9346,-.3095;2.8392,-2.1394,.3462;-1.8279,1.7876,.8114;-.0288,-1.6461,1.4153;.3254,-.8039,1.7562;-1.7861,-.8167,-.5893;-1.8317,.1648,-.4487;-.6032,-1.0244,-3.0494;-.3972,-1.957,-3.1649;1.0436,1.8003,-.3576;1.3492,1.0691,-.9635;1.5959,2.5638,-.5525;1.7913,-.1879,-1.9177;.9699,-.4369,-2.3901;1.9406,-.9369,-1.299;.9189,.8828,2.1645;1.0683,1.2579,1.2652;1.7149,1.0643,2.6733; 0.000000 0.977348 0.000000 0.962687 1.524838 0.000000 4.147479 4.384551 3.554696 0.000000 3.518428 3.242592 2.977051 2.383763 0.000000 5.415914 5.312210 5.098560 2.323753 3.002382 0.000000 6.005633 5.348470 5.721489 4.900752 3.046797 3.955418 0.000000 5.146863 4.534816 4.798876 4.215708 2.147990 3.713759 0.986103 0.000000 2.801916 2.965665 3.044483 3.121054 3.489133 3.528808 5.601018 4.999361 0.000000 3.117113 2.970961 3.462961 3.617142 3.480679 3.492333 5.096530 4.602026 0.976451 0.000000 6.229394 5.466720 6.028283 5.690606 3.636933 4.821551 0.961731 1.541181 6.078499 5.492775 0.000000 1.838261 2.124734 2.182656 3.324224 3.364181 4.159709 5.722364 5.007731 0.978188 1.537337 6.117171 0.000000 3.709269 3.249993 3.206421 3.335133 0.977281 3.824204 2.709094 1.724898 4.177079 4.045930 3.100335 3.923168 0.000000 3.155099 2.509636 2.874477 3.796867 1.542977 4.204844 2.999952 2.106287 3.853831 3.605792 3.176659 3.499263 0.975142 0.000000 3.901620 3.945128 3.441642 0.962638 1.818095 1.761925 4.135477 3.491031 2.671348 2.940728 4.900889 2.957348 2.791844 3.155919 0.000000 3.305816 3.407593 3.048280 1.558274 2.262122 2.222434 4.607080 3.961771 1.682061 2.060293 5.268588 2.054583 3.162839 3.232992 0.992517 0.000000 6.268499 6.098800 6.012898 3.280566 3.818103 0.980639 4.106396 4.097175 4.210315 4.036837 4.962198 4.930792 4.544162 4.899387 2.737570 3.112360 0.000000 6.822816 6.619101 6.470802 3.596246 3.969496 1.534534 3.870933 3.964415 5.009515 4.842454 4.778608 5.646229 4.605428 5.105709 3.140538 3.733286 0.962098 0.000000 4.092001 3.503290 4.477011 4.752694 3.789364 3.963746 4.221360 3.987243 2.795148 1.835297 4.386445 3.100396 4.021290 3.430127 3.861341 3.309157 4.235202 4.906604 0.000000 4.741338 4.148282 4.962648 4.623772 3.620822 3.420997 3.523108 3.458977 3.282880 2.395103 3.772264 3.709557 3.863920 3.457335 3.677856 3.346756 3.541958 4.129583 0.997627 0.000000 4.743103 4.140152 5.247119 5.661582 4.742552 4.746719 4.893447 4.775106 3.444485 2.475683 4.947026 3.766360 4.922864 4.276146 4.781936 4.184982 4.893383 5.588779 0.962209 1.569631 0.000000 5.966255 5.395604 5.976107 4.790399 3.836621 3.003362 2.737679 3.057694 4.428898 3.706029 3.167204 4.944636 4.067852 4.003169 3.867549 3.925328 2.777448 3.078125 2.635562 1.638906 3.077926 0.000000 5.984940 5.553949 5.906009 4.169904 3.677616 2.140743 3.077841 3.279152 4.174247 3.610654 3.725592 4.798552 4.115885 4.212097 3.314051 3.461218 1.804026 2.186334 3.023569 2.108822 3.573881 0.979743 0.000000 5.866813 5.242234 5.774882 4.702603 3.367641 3.162027 1.757187 2.169632 4.740614 4.081665 2.227074 5.106718 3.427622 3.458400 3.795618 4.020787 3.089120 3.160311 3.030432 2.118146 3.595954 0.982888 1.543664 0.000000 2.755534 1.796872 3.061594 4.932549 3.117192 5.154775 4.114224 3.481509 3.659091 3.183433 4.015897 3.192908 2.802612 1.834104 4.217706 3.861329 5.756628 6.180531 2.686700 3.162993 3.265931 4.309481 4.742240 4.043624 0.000000 3.124482 2.273489 3.499014 4.801878 3.213345 4.658115 3.963511 3.474484 3.204317 2.525187 3.939848 2.979029 3.107930 2.245885 3.986350 3.541476 5.159314 5.666497 1.711225 2.254303 2.299528 3.569864 4.030331 3.486159 0.985779 0.000000 3.480888 2.505073 3.849371 5.871375 3.933217 5.984574 4.426246 3.912050 4.536852 3.988752 4.116231 4.067159 3.459699 2.502459 5.142038 4.809823 6.518127 6.904659 3.190440 3.655228 3.559332 4.759337 5.333609 4.453667 0.962033 1.561555 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3959,-.2546,-.5068;2.9459,.5179,-.1119;3.0298,-.3001,-1.396;.0373,-2.0772,-2.1193;.121,.2649,-1.6835;-1.7806,-1.8363,-.6921;-2.1219,2.1039,-.7505;-1.2723,1.8129,-1.1578;1.4838,-1.9492,.6434;1.0655,-1.3238,1.2659;-1.9307,2.9732,-.3862;2.2437,-1.4475,.2861;.2367,1.2324,-1.7588;.7997,1.4695,-.9987;-.1958,-1.5003,-1.3848;.4387,-1.7248,-.6554;-2.6363,-1.9359,-.2235;-3.2875,-1.5863,-.8395;.2613,.0997,2.0996;-.6984,.1904,1.8426;.298,.2051,3.0553;-2.2494,.332,1.3325;-2.4269,-.5046,.8544;-2.222,1.0072,.6187;1.7615,1.6981,.5462;1.2115,1.196,1.1921;1.9414,2.5544,.946; 0.8742643 0.6068243 0.5376742 -19.12796 -19.12735 -19.12533 -19.12357 -19.12159 -19.12002 -19.11576 -19.11354 -19.11121 -1.03091 -1.02238 -1.01871 -1.01512 -1.01079 -1.01052 -0.99677 -0.99506 -0.99031 -0.54593 -0.53971 -0.53484 -0.52950 -0.52902 -0.52777 -0.52573 -0.52470 -0.52156 -0.43829 -0.43311 -0.42516 -0.40965 -0.40376 -0.39328 -0.38773 -0.38545 -0.37099 -0.32993 -0.32834 -0.32588 -0.32346 -0.32093 -0.31949 -0.31702 -0.31604 -0.31391 0.00398 0.03953 0.04379 0.05341 0.07514 0.07909 0.09457 0.10068 0.10383 0.12236 0.12874 0.13867 0.13971 0.14114 0.14204 0.15064 0.15655 0.17189 0.17541 0.17869 0.18639 0.19381 0.20336 0.20899 0.21519 0.21615 0.22461 0.23010 0.23536 0.24143 0.24709 0.25808 0.26290 0.26593 0.27360 0.27882 0.28161 0.28325 0.28884 0.29592 0.29872 0.30368 0.30980 0.31259 0.32358 0.35895 0.39447 0.41777 0.43217 0.44260 0.45511 0.47258 0.47399 0.48895 0.51771 0.52672 0.53463 0.55051 0.55940 0.56461 0.56849 0.57256 0.59423 0.60132 0.60890 0.61803 0.63110 0.64799 0.65187 0.67513 0.67963 0.69318 0.90260 0.93078 0.95258 0.96412 0.97172 0.97957 1.00018 1.00962 1.01345 1.02992 1.03628 1.03929 1.05259 1.06209 1.06601 1.07562 1.08258 1.09145 1.09428 1.10267 1.10605 1.11140 1.12386 1.13235 1.14171 1.15295 1.17117 1.21547 1.22977 1.24141 1.27703 1.28010 1.28891 1.29545 1.30994 1.32325 1.33720 1.34254 1.34912 1.36119 1.37940 1.39514 1.40583 1.42274 1.43346 1.44838 1.45329 1.47278 1.48523 1.50344 1.52370 1.53679 1.55247 1.56793 1.58376 1.58680 1.61385 1.61818 1.63376 1.65043 1.65596 1.68324 1.69573 1.73397 1.74856 1.75421 1.76299 1.76938 1.79925 1.80918 1.82964 1.86509 2.02532 2.03830 2.04446 2.05218 2.05445 2.06370 2.21259 2.25948 2.29337 2.31534 2.33601 2.33723 2.36214 2.38661 2.42280 2.45182 2.47227 2.50418 2.54768 2.60034 2.60878 2.62686 2.63419 2.65122 2.69526 2.71394 2.72701 2.74136 2.75114 2.76413 2.77926 2.80224 2.82856 2.83637 2.86668 2.88762 3.06314 3.07121 3.07553 3.09076 3.09984 3.10939 3.11710 3.12330 3.12814 3.13196 3.14223 3.15841 3.16723 3.17045 3.18075 3.19023 3.19825 3.21582 3.29668 3.30700 3.31956 3.32466 3.33628 3.34434 3.35958 3.36983 3.38041 3.66850 3.68636 3.70950 3.72654 3.73991 3.74561 3.74753 3.77505 3.78267 3.89835 3.90867 3.91986 3.92535 3.93859 3.94671 3.95120 3.96227 3.96405 4.99958 5.01192 5.02304 5.03268 5.03410 5.03694 5.05069 5.05937 5.09503 5.37503 5.38555 5.40647 5.42558 5.44025 5.45664 5.48261 5.50961 5.52024 5.65216 5.67325 5.67995 5.68525 5.69556 5.70148 5.73321 5.75394 5.76762 49.88136 49.89397 49.90586 49.91813 49.92952 49.93835 49.94383 49.96365 49.99139 1-A. 1.7958 3.7542 0.2274 4.1678 -82.1134 -59.5076 -53.8349 6.4959 5.4279 18.8178 -16.9614 5.6444 11.3170 6.4959 5.4279 18.8178 -38.7707 74.1753 29.4487 13.1422 15.0815 -21.9611 21.2647 -21.5450 -3.2147 4.0873 -1740.4561 -762.1972 -478.8107 87.3655 75.1080 -11.9963 99.7047 26.0358 86.8057 -414.5863 -340.3067 -226.2285 60.1167 0.3621 25.1924 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7362,1.721,2.6968;-.8134,1.3897,2.6562;-2.2592,.9702,3.0036;-2.7588,-1.2101,-.5854;-.682,-1.4653,.6387;-1.0963,-1.0318,-2.2493;2.23,-2.2954,-.1961;1.4424,-2.121,.3728;-1.7244,1.7665,-.1214;-.759,1.8627,-.2596;2.9924,-2.1512,.3777;-1.8294,1.8006,.8522;.0012,-1.7063,1.2985;.2856,-.8518,1.6817;-1.8497,-.891,-.6446;-1.8884,.0821,-.459;-.5892,-1.0315,-3.092;-.5074,-1.9621,-3.3348;1.0632,1.7963,-.3415;1.3784,1.0945,-.969;1.5533,2.5986,-.5589;1.8369,-.2017,-1.9872;1.0099,-.485,-2.4339;2.0417,-.9382,-1.3703;.8267,.8187,2.1997;1.0312,1.224,1.3254;1.6091,.9443,2.7501; 0.000000 0.981310 0.000000 0.965090 1.544991 0.000000 4.517708 4.588179 4.228963 0.000000 3.936905 3.498332 3.743193 2.424160 0.000000 5.696544 5.477881 5.740450 2.358821 2.949599 0.000000 6.342803 5.565791 6.407430 5.120284 3.141022 4.108077 0.000000 5.501371 4.756818 5.493463 4.404266 2.239153 3.808701 0.987116 0.000000 2.818591 2.947392 3.268927 3.185158 3.479777 3.571078 5.669384 5.038359 0.000000 3.116927 2.954434 3.700771 3.680645 3.447958 3.528517 5.121318 4.595152 0.979973 0.000000 6.536927 5.675682 6.649605 5.906696 3.746980 4.987123 0.965050 1.550285 6.151877 5.530863 0.000000 1.848598 2.110789 2.345766 3.463351 3.468171 4.263720 5.861348 5.129656 0.979913 1.544640 6.252350 0.000000 4.089040 3.477375 3.896206 3.378340 0.979935 3.774444 2.747436 1.762354 4.129711 3.967814 3.161120 3.981082 0.000000 3.426002 2.679890 3.397525 3.812697 1.549365 4.170691 3.064443 2.159205 3.761253 3.496920 3.273415 3.492391 0.978721 0.000000 4.242639 4.143731 4.115933 0.965314 1.827631 1.778294 4.337890 3.658631 2.711348 2.986680 5.106739 3.079845 2.804723 3.157974 0.000000 3.559191 3.545380 3.593828 1.563145 2.248328 2.252419 4.762685 4.079182 1.725639 2.117916 5.432317 2.162379 3.139793 3.190823 0.991409 0.000000 6.511673 6.241351 6.629627 3.319904 3.757039 0.983523 4.234590 4.161626 4.235776 4.053106 5.110862 5.011599 4.481177 4.856558 2.756483 3.140201 0.000000 7.173206 6.871690 7.200147 3.632240 4.008282 1.546158 4.178018 4.192018 5.070417 4.914157 5.105609 5.782465 4.668181 5.198751 3.191560 3.788970 0.965203 0.000000 4.132053 3.560001 4.786548 4.868860 3.826906 4.037480 4.257344 3.999909 2.796467 1.825276 4.452219 3.129319 4.010775 3.422120 3.974713 3.415313 4.276978 5.054935 0.000000 4.850897 4.246561 5.387881 4.751309 3.658299 3.504947 3.579714 3.484812 3.285946 2.379465 3.866981 3.755768 3.857874 3.465360 3.803687 3.457925 3.591536 4.300763 0.992751 0.000000 4.710703 4.171321 5.466139 5.753367 4.790273 4.801843 4.953904 4.811949 3.409890 2.445007 5.050670 3.751169 4.938790 4.304988 4.874922 4.264754 4.917842 5.722974 0.964939 1.568760 0.000000 6.197079 5.578363 6.561993 4.909406 3.851948 3.059639 2.783200 3.067373 4.476378 3.739664 3.275482 5.051130 4.053371 4.036112 3.983536 4.036591 2.792026 3.226587 2.701673 1.710928 3.156318 0.000000 6.223466 5.722617 6.509308 4.259730 3.642097 2.183776 3.126373 3.277359 4.230024 3.656251 3.822600 4.907603 4.054667 4.194957 3.397547 3.552740 1.813511 2.301180 3.096055 2.185624 3.649649 0.981767 0.000000 6.155063 5.457409 6.424213 4.871792 3.425331 3.260075 1.804556 2.190116 4.801893 4.113651 2.330483 5.236993 3.446209 3.522234 3.958717 4.161381 3.145574 3.377200 3.081105 2.175507 3.661376 0.982258 1.549605 0.000000 2.762164 1.795627 3.192470 4.972762 3.151115 5.188002 4.172180 3.515466 3.576845 3.106826 4.102478 3.136017 2.805225 1.830769 4.263312 3.870762 5.781896 6.335873 2.733043 3.228158 3.362425 4.426293 4.817034 4.160274 0.000000 3.128265 2.280567 3.702344 4.892807 3.261729 4.732093 4.017277 3.502199 3.159215 2.474827 4.017034 2.956232 3.106169 2.234234 4.080815 3.607168 5.217894 5.851126 1.762726 2.324103 2.390137 3.695294 4.129610 3.600405 0.985133 0.000000 3.434754 2.464952 3.876737 5.903030 3.938709 6.018132 4.422818 3.882685 4.475966 3.938273 4.138062 4.019827 3.423173 2.473680 5.182235 4.824361 6.547292 7.067735 3.253045 3.729269 3.699936 4.879283 5.410765 4.550673 0.964876 1.562745 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6277,-.2122,-.3335;3.0575,.5641,-.1459;3.6588,-.2741,-1.2961;.0037,-2.2366,-2.116;-.0338,.1566,-1.732;-1.7954,-1.9322,-.6211;-2.2455,2.1497,-.7309;-1.418,1.8199,-1.1561;1.5429,-1.8378,.6439;1.1126,-1.1821,1.2314;-2.0385,3.0457,-.438;2.3295,-1.3668,.2982;.0614,1.1281,-1.8185;.6949,1.3768,-1.1151;-.2258,-1.6304,-1.4007;.4506,-1.7762,-.6907;-2.6235,-2.0202,-.0979;-3.3366,-1.8833,-.7337;.301,.2155,2.0797;-.6682,.2615,1.8693;.3772,.2914,3.0387;-2.3045,.3305,1.3746;-2.4659,-.5112,.8956;-2.3196,1.015,.6703;1.7666,1.7181,.3294;1.2511,1.282,1.0467;1.9381,2.6206,.6246; 0.8660186 0.5756764 0.5075351 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 7.06529467e-01 1.47702749e+00 8.94731789e-02 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 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 -0.001760979 0.002440010 0.000265889 0.003200841 -0.000305606 -0.000161531 -0.002142464 -0.002854347 0.000657777 -0.002646551 -0.001197631 0.000110690 -0.002303479 0.000683355 -0.002168140 -0.001562410 0.000414091 0.002819715 0.000190585 -0.001483389 -0.002554603 -0.001764685 0.000202789 0.001258777 -0.001769972 0.001408358 -0.001425490 0.003155737 0.000354130 -0.000555886 0.003467247 -0.000104570 0.001750505 -0.000405705 0.000497333 0.002112721 0.000132622 -0.002999577 0.001321786 0.000766670 0.002745669 0.001508879 0.001637890 -0.001049874 -0.000016399 -0.000501022 0.000439913 -0.000102630 0.000806548 0.002071553 -0.002273482 0.000426149 -0.003286886 -0.001546249 -0.001925808 -0.000058175 0.000647706 0.000255265 0.000400459 -0.000245293 0.001302067 0.002399849 -0.000517480 0.001753661 0.000819697 -0.001458862 -0.001418609 -0.000302248 -0.001355256 0.000564602 -0.001346488 0.000629528 -0.001858213 -0.001203115 0.001141771 0.000310590 0.000999985 -0.001582629 0.002089423 0.000314712 0.001738186 0.003467247 0.001586332 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327572013994 -688.327572427298 -0.000000413304 -688.327572413547 0.000000013752 -688.327572442037 -0.000000028490 -688.327572442086 -0.000000000049 -688.327572442119 -0.000000000033 -688.327572442 6 6.859631927725e+02 -2.827529707705e+03 8.531572968273e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT12065.900S Sat Oct 1 11:39:51 2022 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 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 -0.690555 0.386798 0.307364 0.333621 0.373696 0.409013 -0.744232 0.419762 -0.769421 0.381236 0.308377 0.386046 -0.761599 0.393545 -0.764532 0.439700 -0.719248 0.306082 -0.786527 0.435057 0.343693 -0.801258 0.393395 0.415400 -0.755640 0.407786 0.352441 -0.00000 -19.13121 -19.12882 -19.12839 -19.12338 -19.12228 -19.12074 -19.11467 -19.11301 -19.11169 -1.02907 -1.02159 -1.01620 -1.01349 -1.00954 -1.00900 -0.99532 -0.99402 -0.99049 -0.54587 -0.54038 -0.53574 -0.53107 -0.52892 -0.52873 -0.52408 -0.52198 -0.52004 -0.43633 -0.43044 -0.42430 -0.40633 -0.40230 -0.39160 -0.38769 -0.38431 -0.36952 -0.33116 -0.32920 -0.32733 -0.32316 -0.32178 -0.31960 -0.31663 -0.31548 -0.31353 0.00345 0.03758 0.04359 0.05303 0.07328 0.07472 0.09567 0.10111 0.10459 0.11833 0.12584 0.13614 0.13991 0.14027 0.14445 0.14865 0.15437 0.16861 0.17113 0.17431 0.18000 0.19065 0.19928 0.20625 0.21853 0.22084 0.22167 0.22778 0.22902 0.23593 0.23933 0.24738 0.25695 0.25984 0.27129 0.27499 0.27809 0.28130 0.28635 0.29037 0.29365 0.29805 0.30093 0.30813 0.32252 0.35193 0.37687 0.41185 0.41971 0.42916 0.45523 0.46500 0.47778 0.48527 0.50390 0.51965 0.53005 0.54994 0.55395 0.56030 0.57086 0.58443 0.59094 0.59916 0.60231 0.61147 0.63071 0.63707 0.64536 0.66020 0.66956 0.69230 0.91698 0.94072 0.96216 0.96960 0.98067 0.99412 1.00656 1.01127 1.01396 1.02568 1.03868 1.04680 1.05795 1.06323 1.06741 1.07145 1.07747 1.08609 1.09023 1.09437 1.10039 1.10701 1.11116 1.12846 1.13805 1.14120 1.17810 1.21366 1.22480 1.24708 1.26599 1.27286 1.28433 1.29012 1.30162 1.30979 1.31719 1.32832 1.33675 1.35021 1.36795 1.37722 1.39373 1.41233 1.41833 1.42719 1.43285 1.46591 1.46757 1.49736 1.50619 1.52223 1.52842 1.56449 1.57676 1.59815 1.61195 1.62383 1.62955 1.63040 1.65755 1.67512 1.69184 1.72480 1.73937 1.74632 1.76379 1.77943 1.79430 1.80193 1.82657 1.85712 2.02272 2.02995 2.03599 2.04416 2.04669 2.05661 2.21984 2.24924 2.27165 2.30317 2.30812 2.32614 2.35128 2.35838 2.37815 2.41903 2.44597 2.46024 2.56134 2.57897 2.58719 2.59417 2.59796 2.61693 2.68893 2.69686 2.71113 2.71555 2.74085 2.75175 2.76862 2.78704 2.79791 2.81277 2.84972 2.86284 3.06370 3.06995 3.07654 3.08406 3.09567 3.10197 3.10606 3.11681 3.12428 3.12768 3.14041 3.14662 3.15591 3.16112 3.16613 3.18053 3.18963 3.19823 3.29046 3.30119 3.31183 3.31673 3.32215 3.33124 3.35078 3.35741 3.36825 3.68290 3.69608 3.70130 3.71831 3.72590 3.73587 3.73923 3.75602 3.75884 3.89697 3.90522 3.90936 3.91706 3.92607 3.93881 3.94431 3.94656 3.95567 5.00071 5.00860 5.01919 5.02453 5.03016 5.03644 5.04654 5.05668 5.07433 5.36127 5.37129 5.39033 5.41150 5.44234 5.45112 5.47164 5.48441 5.50696 5.64873 5.65647 5.66386 5.67090 5.68115 5.68715 5.73532 5.74190 5.75537 49.87137 49.88011 49.89833 49.90919 49.92097 49.93142 49.93680 49.95223 49.97453 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 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 -0.705303 0.386165 0.310356 0.333134 0.371529 0.409528 -0.737243 0.410111 -0.774700 0.385580 0.311620 0.391912 -0.761639 0.390022 -0.749078 0.427063 -0.731474 0.312047 -0.767599 0.420112 0.344850 -0.796718 0.402010 0.404620 -0.716600 0.387775 0.341920 -0.00000 1.04186711e+00 1.37132717e+00 -3.27131231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6482 3.4856 -0.8315 4.4557 -77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447 -14.9163 7.3867 7.5297 8.8888 2.0742 18.9447 -24.8913 72.2614 29.8750 9.8331 5.4642 -44.1382 26.7460 -22.5694 -12.3845 -0.0092 -1790.9757 -736.3186 -486.2496 115.5238 -6.9743 -3.2935 100.4169 22.9511 86.7956 -407.6374 -345.7082 -225.7465 71.2826 5.8546 25.7062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3275724 4.286E-9 1.22E-5 8.9284244,-4.7240893,-4.2043351,14.2454238,8.2059715,2.5600835 C01 [X(H18O9)] 0.5100689 -0.0195093 1.6770478 0.000000706 0.000009175 0.000020428 0.000005164 -0.000002466 -0.000009155 0.000001166 -0.000003707 -0.000010016 0.000003314 0.000001949 -0.000001798 0.000039807 -0.000007447 0.000002052 0.000026599 -0.000007383 -0.000023646 0.000014901 -0.000005572 -0.000001261 -0.000022417 0.000017730 -0.000002508 -0.000006058 -0.000009165 0.000010079 0.000024309 0.000011133 -0.000009603 -0.000000244 -0.000001482 -0.000006145 0.000004123 0.000002453 0.000003492 -0.000017351 -0.000007097 0.000007951 0.000020336 0.000004713 -0.000004163 -0.000044299 0.000022592 0.000006290 -0.000004446 -0.000020742 0.000000223 -0.000005170 -0.000004292 0.000014897 -0.000006892 0.000003031 -0.000002505 -0.000004770 -0.000005073 0.000008258 -0.000014790 0.000000414 -0.000012209 -0.000015888 0.000007138 -0.000005683 0.000013807 -0.000006164 0.000009840 -0.000014783 0.000014159 0.000006263 -0.000002769 -0.000004399 -0.000009949 0.000000581 0.000001453 -0.000001450 0.000003176 -0.000010096 0.000012268 0.000001887 -0.000000857 -0.000001948 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7362,1.721,2.6968;-.8134,1.3897,2.6562;-2.2592,.9702,3.0036;-2.7588,-1.2101,-.5854;-.682,-1.4653,.6387;-1.0963,-1.0318,-2.2493;2.23,-2.2954,-.1961;1.4424,-2.121,.3728;-1.7244,1.7665,-.1214;-.759,1.8627,-.2596;2.9924,-2.1512,.3777;-1.8294,1.8006,.8522;.0012,-1.7063,1.2985;.2856,-.8518,1.6817;-1.8497,-.891,-.6446;-1.8884,.0821,-.459;-.5892,-1.0315,-3.092;-.5074,-1.9621,-3.3348;1.0632,1.7963,-.3415;1.3784,1.0945,-.969;1.5533,2.5986,-.5589;1.8369,-.2017,-1.9872;1.0099,-.485,-2.434;2.0417,-.9382,-1.3703;.8267,.8187,2.1997;1.0312,1.224,1.3254;1.6091,.9443,2.7501; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF134 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7362,1.721,2.6968;-.8134,1.3897,2.6562;-2.2592,.9702,3.0036;-2.7588,-1.2101,-.5854;-.682,-1.4653,.6387;-1.0963,-1.0318,-2.2493;2.23,-2.2954,-.1961;1.4424,-2.121,.3728;-1.7244,1.7665,-.1214;-.759,1.8627,-.2596;2.9924,-2.1512,.3777;-1.8294,1.8006,.8522;.0012,-1.7063,1.2985;.2856,-.8518,1.6817;-1.8497,-.891,-.6446;-1.8884,.0821,-.459;-.5892,-1.0315,-3.092;-.5074,-1.9621,-3.3348;1.0632,1.7963,-.3415;1.3784,1.0945,-.969;1.5533,2.5986,-.5589;1.8369,-.2017,-1.9872;1.0099,-.485,-2.4339;2.0417,-.9382,-1.3703;.8267,.8187,2.1997;1.0312,1.224,1.3254;1.6091,.9443,2.7501; Optimization 9Agua-solo CONF134 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF134/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 5 5 6 6 7 7 7 8 9 9 9 10 13 14 15 17 17 19 19 19 20 22 22 25 25 2 3 12 25 15 13 15 15 17 8 11 24 13 10 12 16 19 14 25 16 18 23 20 21 26 22 23 24 26 27 0.9813 0.9651 1.8486 1.7956 0.9653 0.9799 1.8276 1.7783 0.9835 0.9871 0.9651 1.8046 1.7624 0.98 0.9799 1.7256 1.8253 0.9787 1.8308 0.9914 0.9652 1.8135 0.9928 0.9649 1.7627 1.7109 0.9818 0.9823 0.9851 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 10 10 12 5 5 8 4 4 4 5 5 6 6 6 18 10 10 10 20 20 21 20 20 23 2 2 2 14 14 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 12 12 11 24 24 12 16 16 8 14 14 5 6 16 6 16 16 18 23 23 20 21 26 21 26 26 23 24 24 14 26 27 26 27 27 105.0751 91.1868 108.8682 105.1419 99.138 110.9158 104.0216 99.3141 102.6013 105.924 104.5646 99.9889 117.0473 115.3491 106.0348 109.76 101.6512 105.262 105.0086 98.2641 107.8827 111.7794 119.1404 87.2025 106.5063 111.9579 119.4864 105.2883 104.4852 104.1833 95.2869 106.5239 123.6627 100.6981 121.3183 106.5241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 15 7 9 1 13 9 19 17 7 19 1 13 15 7 9 1 13 9 19 17 7 19 2 5 6 8 10 12 14 16 20 23 24 26 2 5 6 8 10 12 14 16 20 23 24 26 25 15 17 13 19 9 25 15 22 22 22 25 25 15 17 13 19 9 25 15 22 22 22 25 4 1 7 6 2 4 3 3 4 1 1 4 4 1 7 6 2 4 3 3 4 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.3094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5924 175.8299 176.1775 173.2961 178.5186 181.5453 180.449 175.9429 174.9012 175.539 167.7521 171.1394 174.7706 186.1673 182.6109 173.201 190.9028 187.0017 188.4991 182.128 177.2511 184.1742 182.0376 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 D65 D66 D67 2 2 3 3 3 3 3 12 12 12 11 11 24 24 8 8 11 11 10 10 10 12 12 12 12 12 12 16 16 16 8 8 8 14 14 14 5 5 5 8 8 8 4 4 5 5 16 16 6 6 18 18 10 10 21 21 26 26 10 10 10 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 9 9 9 9 25 25 25 25 25 25 13 13 13 13 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 10 16 10 16 14 26 27 14 26 27 5 14 5 14 20 23 20 23 4 5 6 4 5 6 20 21 26 20 21 26 4 6 16 4 6 16 2 26 27 2 26 27 18 23 18 23 18 23 20 24 20 24 23 24 23 24 23 24 2 14 27 2 14 27 2 14 27 -25.3479 75.8015 -130.5339 -29.3845 32.2461 134.221 -103.2663 -75.4328 26.5421 149.0549 155.2857 47.4142 41.2673 -66.6042 41.9621 -66.8025 -67.7337 -176.4983 -178.5143 58.3524 -54.3332 75.4536 -47.6798 -160.3654 132.5519 -100.4548 21.1216 28.676 155.6693 -82.7543 135.5959 0.8103 -109.4116 -120.7085 104.5059 -5.716 54.6759 -53.0017 -168.8486 162.835 55.1574 -60.6895 -63.9156 -174.1197 72.002 -38.2022 179.3944 69.1903 -45.9703 62.2105 -154.0481 -45.8673 10.679 -98.068 -121.8841 129.369 105.0395 -3.7075 -20.4533 76.0254 -156.1126 -131.2889 -34.8103 93.0518 100.267 -163.2544 -35.3924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00060 0.00075 0.00083 0.00124 0.00145 0.00193 0.00229 0.00241 0.00270 0.00321 0.00334 0.00390 0.00423 0.00472 0.00498 0.00550 0.00604 0.00608 0.00695 0.00771 0.00785 0.00810 0.00907 0.00925 0.01000 0.01035 0.01062 0.01119 0.01167 0.01246 0.01257 0.01275 0.01325 0.01367 0.01405 0.01440 0.01444 0.01475 0.01517 0.01676 0.01742 0.01787 0.01881 0.01916 0.01988 0.02055 0.02070 0.04131 0.04230 0.04337 0.04601 0.04778 0.05370 0.06217 0.06246 0.06386 0.37029 0.39054 0.39915 0.41547 0.42776 0.43426 0.44591 0.45148 0.45246 0.45285 0.45881 0.46942 0.52604 0.52627 0.52682 0.52738 0.52755 0.52795 Angle between quadratic step and forces= 53.05 degrees. 1 2 3 0.00114205 0.00000128 0.00000000 0.00000116 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D65 D66 D67 1.85441 1.82376 3.49334 3.39324 1.82418 1.85181 3.45372 3.36049 1.85859 1.86538 1.82368 3.41012 3.33037 1.85188 1.85177 3.26098 3.44927 1.84952 3.45965 1.87349 1.82397 3.42704 1.87603 1.82347 3.33107 3.23319 1.85527 1.85620 1.86163 1.82335 1.83391 1.59151 1.90011 1.83507 1.73028 1.93585 1.81552 1.73336 1.79073 1.84872 1.82500 1.74514 2.04286 2.01322 1.85066 1.91567 1.77415 1.83717 1.83275 1.71503 1.88291 1.95092 2.07939 1.52197 1.85889 1.95403 2.08543 1.83763 1.82361 1.81834 1.66307 1.85919 2.15832 1.75751 2.11740 1.85920 2.98991 3.11703 3.06881 3.07488 3.02459 3.11574 3.16856 3.14943 3.07078 3.05260 3.06373 2.92783 2.98695 3.05032 3.24923 3.18716 3.02293 3.33188 3.26380 3.28993 3.17873 3.09361 3.21445 3.17716 -0.44240 1.32299 -2.27825 -0.51286 0.56280 2.34260 -1.80234 -1.31655 0.46325 2.60150 2.71025 0.82753 0.72025 -1.16246 0.73238 -1.16592 -1.18218 -3.08048 -3.11566 1.01844 -0.94829 1.31691 -0.83217 -2.79890 2.31347 -1.75327 0.36864 0.50049 2.71694 -1.44433 2.36660 0.01414 -1.90959 -2.10676 1.82397 -0.09976 0.95427 -0.92505 -2.94696 2.84201 0.96268 -1.05923 -1.11554 -3.03896 1.25667 -0.66675 3.13102 1.20760 -0.80233 1.08578 -2.68865 -0.80053 0.18638 -1.71161 -2.12728 2.25791 1.83329 -0.06471 -0.35698 1.32689 -2.72468 -2.29142 -0.60755 1.62406 1.74999 -2.84933 -0.61771 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00074 0.00006 -0.00003 -0.00012 0.00192 0.00117 -0.00012 0.00007 -0.00001 -0.00002 -0.00064 0.00013 -0.00003 0.00040 -0.00183 0.00005 -0.00061 -0.00009 -0.00000 -0.00048 0.00002 0.00000 0.00058 -0.00016 0.00002 -0.00001 -0.00008 0.00000 -0.00008 -0.00045 -0.00274 0.00003 -0.00059 0.00051 -0.00005 0.00013 0.00074 -0.00013 0.00011 -0.00015 0.00160 0.00069 0.00011 -0.00263 -0.00039 0.00058 0.00004 0.00070 0.00073 0.00042 -0.00278 0.00086 0.00008 -0.00014 0.00165 -0.00106 0.00082 -0.00016 0.00085 -0.00041 0.00011 -0.00028 -0.00040 0.00003 0.00045 -0.00045 0.00075 0.00062 -0.00049 -0.00052 -0.00079 0.00023 0.00019 0.00039 -0.00026 -0.00099 0.00049 0.00111 0.00015 -0.00024 0.00073 -0.00009 -0.00073 0.00060 0.00051 -0.00061 0.00069 0.00011 -0.00003 0.00022 0.00036 0.00061 -0.00209 -0.00220 -0.00240 0.00078 0.00068 0.00047 0.00133 0.00124 0.00090 0.00081 -0.00120 -0.00011 -0.00109 0.00001 0.00098 -0.00074 0.00219 0.00090 -0.00082 0.00211 0.00075 -0.00108 0.00060 -0.00010 -0.00193 -0.00025 -0.00066 -0.00045 -0.00022 -0.00059 -0.00039 -0.00015 -0.00025 0.00006 0.00019 -0.00023 0.00008 0.00021 0.00056 -0.00065 0.00091 -0.00029 -0.00017 -0.00138 0.00032 0.00084 -0.00012 0.00040 -0.00001 0.00024 0.00309 0.00334 0.00107 0.00133 -0.00067 -0.00004 -0.00068 -0.00133 -0.00070 -0.00134 -0.00321 -0.00258 -0.00322 0.00001 0.00000 0.00074 0.00006 -0.00003 -0.00012 0.00192 0.00117 -0.00012 0.00007 -0.00001 -0.00002 -0.00064 0.00013 -0.00003 0.00040 -0.00183 0.00005 -0.00061 -0.00009 -0.00000 -0.00048 0.00002 0.00000 0.00058 -0.00016 0.00002 -0.00001 -0.00008 0.00000 -0.00008 -0.00045 -0.00274 0.00003 -0.00059 0.00051 -0.00005 0.00013 0.00074 -0.00013 0.00011 -0.00015 0.00160 0.00069 0.00011 -0.00263 -0.00039 0.00058 0.00004 0.00070 0.00073 0.00042 -0.00278 0.00086 0.00008 -0.00014 0.00165 -0.00106 0.00082 -0.00016 0.00085 -0.00041 0.00011 -0.00028 -0.00040 0.00003 0.00045 -0.00045 0.00076 0.00062 -0.00049 -0.00052 -0.00079 0.00023 0.00019 0.00039 -0.00026 -0.00099 0.00049 0.00111 0.00015 -0.00024 0.00073 -0.00009 -0.00073 0.00060 0.00051 -0.00061 0.00069 0.00011 -0.00003 0.00022 0.00036 0.00061 -0.00209 -0.00220 -0.00240 0.00078 0.00068 0.00047 0.00133 0.00124 0.00090 0.00081 -0.00120 -0.00011 -0.00109 0.00001 0.00098 -0.00074 0.00219 0.00090 -0.00082 0.00211 0.00075 -0.00108 0.00060 -0.00010 -0.00193 -0.00025 -0.00066 -0.00045 -0.00022 -0.00059 -0.00039 -0.00015 -0.00025 0.00006 0.00019 -0.00023 0.00008 0.00021 0.00056 -0.00065 0.00091 -0.00030 -0.00017 -0.00138 0.00032 0.00084 -0.00012 0.00040 -0.00001 0.00024 0.00309 0.00334 0.00107 0.00133 -0.00067 -0.00004 -0.00068 -0.00133 -0.00070 -0.00134 -0.00321 -0.00258 -0.00322 1.85441 1.82376 3.49408 3.39330 1.82415 1.85169 3.45564 3.36166 1.85847 1.86545 1.82367 3.41009 3.32972 1.85201 1.85174 3.26139 3.44745 1.84957 3.45904 1.87340 1.82397 3.42655 1.87605 1.82347 3.33165 3.23303 1.85529 1.85619 1.86155 1.82335 1.83383 1.59106 1.89737 1.83510 1.72970 1.93635 1.81547 1.73349 1.79147 1.84859 1.82511 1.74498 2.04446 2.01391 1.85077 1.91305 1.77376 1.83775 1.83279 1.71573 1.88364 1.95134 2.07661 1.52283 1.85897 1.95389 2.08708 1.83657 1.82443 1.81818 1.66392 1.85878 2.15843 1.75723 2.11700 1.85922 2.99036 3.11658 3.06957 3.07550 3.02410 3.11522 3.16777 3.14966 3.07097 3.05299 3.06348 2.92684 2.98743 3.05143 3.24938 3.18692 3.02365 3.33180 3.26306 3.29053 3.17924 3.09300 3.21513 3.17727 -0.44243 1.32321 -2.27789 -0.51225 0.56071 2.34040 -1.80474 -1.31577 0.46392 2.60197 2.71158 0.82877 0.72115 -1.16166 0.73117 -1.16603 -1.18326 -3.08046 -3.11468 1.01770 -0.94611 1.31782 -0.83299 -2.79680 2.31422 -1.75435 0.36924 0.50039 2.71501 -1.44458 2.36594 0.01369 -1.90981 -2.10735 1.82358 -0.09992 0.95403 -0.92500 -2.94677 2.84178 0.96275 -1.05902 -1.11498 -3.03961 1.25759 -0.66705 3.13085 1.20622 -0.80201 1.08662 -2.68877 -0.80013 0.18637 -1.71136 -2.12419 2.26126 1.83436 -0.06338 -0.35764 1.32685 -2.72536 -2.29275 -0.60826 1.62272 1.74678 -2.85191 -0.62093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006773 0.001142 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.581934e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.0958876361 27 27 27 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) -0.0248902919 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981310 0.000000 0.965090 1.544991 0.000000 4.517708 4.588179 4.228963 0.000000 3.936905 3.498332 3.743193 2.424160 0.000000 5.696544 5.477881 5.740450 2.358821 2.949599 0.000000 6.342803 5.565791 6.407430 5.120284 3.141022 4.108077 0.000000 5.501371 4.756818 5.493463 4.404266 2.239153 3.808701 0.987116 0.000000 2.818591 2.947392 3.268927 3.185158 3.479777 3.571078 5.669384 5.038359 0.000000 3.116927 2.954434 3.700771 3.680645 3.447958 3.528517 5.121318 4.595152 0.979973 0.000000 6.536927 5.675682 6.649605 5.906696 3.746980 4.987123 0.965050 1.550285 6.151877 5.530863 0.000000 1.848598 2.110789 2.345766 3.463351 3.468171 4.263720 5.861348 5.129656 0.979913 1.544640 6.252350 0.000000 4.089040 3.477375 3.896206 3.378340 0.979935 3.774444 2.747436 1.762354 4.129711 3.967814 3.161120 3.981082 0.000000 3.426002 2.679890 3.397525 3.812697 1.549365 4.170691 3.064443 2.159205 3.761253 3.496920 3.273415 3.492391 0.978721 0.000000 4.242639 4.143731 4.115933 0.965314 1.827631 1.778294 4.337890 3.658631 2.711348 2.986680 5.106739 3.079845 2.804723 3.157974 0.000000 3.559191 3.545380 3.593828 1.563145 2.248328 2.252419 4.762685 4.079182 1.725639 2.117916 5.432317 2.162379 3.139793 3.190823 0.991409 0.000000 6.511673 6.241351 6.629627 3.319904 3.757039 0.983523 4.234590 4.161626 4.235776 4.053106 5.110862 5.011599 4.481177 4.856558 2.756483 3.140201 0.000000 7.173206 6.871690 7.200147 3.632240 4.008282 1.546158 4.178018 4.192018 5.070417 4.914157 5.105609 5.782465 4.668181 5.198751 3.191560 3.788970 0.965203 0.000000 4.132053 3.560001 4.786548 4.868860 3.826906 4.037480 4.257344 3.999909 2.796467 1.825276 4.452219 3.129319 4.010775 3.422120 3.974713 3.415313 4.276978 5.054935 0.000000 4.850897 4.246561 5.387881 4.751309 3.658299 3.504947 3.579714 3.484812 3.285946 2.379465 3.866981 3.755768 3.857874 3.465360 3.803687 3.457925 3.591536 4.300763 0.992751 0.000000 4.710703 4.171321 5.466139 5.753367 4.790273 4.801843 4.953904 4.811949 3.409890 2.445007 5.050670 3.751169 4.938790 4.304988 4.874922 4.264754 4.917842 5.722974 0.964939 1.568760 0.000000 6.197079 5.578363 6.561993 4.909406 3.851948 3.059639 2.783200 3.067373 4.476378 3.739664 3.275482 5.051130 4.053371 4.036112 3.983536 4.036591 2.792026 3.226587 2.701673 1.710928 3.156318 0.000000 6.223466 5.722617 6.509308 4.259730 3.642097 2.183776 3.126373 3.277359 4.230024 3.656251 3.822600 4.907603 4.054667 4.194957 3.397547 3.552740 1.813511 2.301180 3.096055 2.185624 3.649649 0.981767 0.000000 6.155063 5.457409 6.424213 4.871792 3.425331 3.260075 1.804556 2.190116 4.801893 4.113651 2.330483 5.236993 3.446209 3.522234 3.958717 4.161381 3.145574 3.377200 3.081105 2.175507 3.661376 0.982258 1.549605 0.000000 2.762164 1.795627 3.192470 4.972762 3.151115 5.188002 4.172180 3.515466 3.576845 3.106826 4.102478 3.136017 2.805225 1.830769 4.263312 3.870762 5.781896 6.335873 2.733043 3.228158 3.362425 4.426293 4.817034 4.160274 0.000000 3.128265 2.280567 3.702344 4.892807 3.261729 4.732093 4.017277 3.502199 3.159215 2.474827 4.017034 2.956232 3.106169 2.234234 4.080815 3.607168 5.217894 5.851126 1.762726 2.324103 2.390137 3.695294 4.129610 3.600405 0.985133 0.000000 3.434754 2.464952 3.876737 5.903030 3.938709 6.018132 4.422818 3.882685 4.475966 3.938273 4.138062 4.019827 3.423173 2.473680 5.182235 4.824361 6.547292 7.067735 3.253045 3.729269 3.699936 4.879283 5.410765 4.550673 0.964876 1.562745 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6277,-.2122,-.3335;3.0575,.5641,-.1459;3.6588,-.2741,-1.2961;.0037,-2.2366,-2.116;-.0338,.1566,-1.732;-1.7954,-1.9322,-.6211;-2.2455,2.1497,-.7309;-1.418,1.8199,-1.1561;1.5429,-1.8378,.6439;1.1126,-1.1821,1.2314;-2.0385,3.0457,-.438;2.3295,-1.3668,.2982;.0614,1.1281,-1.8185;.6949,1.3768,-1.1151;-.2258,-1.6304,-1.4007;.4506,-1.7762,-.6907;-2.6235,-2.0202,-.0979;-3.3366,-1.8833,-.7337;.301,.2155,2.0797;-.6682,.2615,1.8693;.3772,.2914,3.0387;-2.3045,.3305,1.3746;-2.4659,-.5112,.8956;-2.3196,1.015,.6703;1.7666,1.7181,.3294;1.2511,1.282,1.0467;1.9381,2.6206,.6246; 0.8660186 0.5756764 0.5075351 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327572442136 -688.327572442 1 6.859632003695e+02 -2.827529715396e+03 8.531572969206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.90D+01 1.30D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.26D+00 1.49D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.27D-02 1.52D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.77D-05 6.00D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.75D-08 1.84D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.42D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.05D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.487 0.236 98.841 -1.363 1.570 96.940 92.911 0.222 91.881 -1.176 2.337 90.882 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4376.800S Sat Oct 1 11:49:01 2022 -19.13121 -19.12882 -19.12839 -19.12338 -19.12228 -19.12074 -19.11467 -19.11301 -19.11169 -1.02907 -1.02159 -1.01620 -1.01349 -1.00954 -1.00900 -0.99532 -0.99402 -0.99049 -0.54587 -0.54038 -0.53574 -0.53107 -0.52892 -0.52873 -0.52408 -0.52198 -0.52004 -0.43633 -0.43044 -0.42430 -0.40633 -0.40230 -0.39160 -0.38769 -0.38431 -0.36952 -0.33116 -0.32920 -0.32733 -0.32316 -0.32178 -0.31960 -0.31663 -0.31548 -0.31353 0.00345 0.03758 0.04359 0.05303 0.07328 0.07472 0.09567 0.10111 0.10459 0.11833 0.12584 0.13614 0.13991 0.14027 0.14445 0.14865 0.15437 0.16861 0.17113 0.17431 0.18000 0.19065 0.19928 0.20625 0.21853 0.22084 0.22167 0.22778 0.22902 0.23593 0.23933 0.24738 0.25694 0.25984 0.27129 0.27499 0.27809 0.28130 0.28635 0.29037 0.29365 0.29805 0.30093 0.30813 0.32252 0.35193 0.37687 0.41185 0.41971 0.42916 0.45523 0.46500 0.47778 0.48527 0.50390 0.51965 0.53005 0.54994 0.55395 0.56030 0.57086 0.58443 0.59094 0.59916 0.60231 0.61147 0.63071 0.63707 0.64536 0.66020 0.66956 0.69230 0.91698 0.94072 0.96216 0.96960 0.98067 0.99412 1.00656 1.01127 1.01396 1.02568 1.03868 1.04680 1.05795 1.06323 1.06741 1.07145 1.07747 1.08609 1.09023 1.09437 1.10039 1.10701 1.11116 1.12846 1.13805 1.14120 1.17810 1.21366 1.22480 1.24708 1.26599 1.27286 1.28433 1.29012 1.30162 1.30979 1.31719 1.32832 1.33675 1.35021 1.36795 1.37722 1.39373 1.41233 1.41833 1.42719 1.43285 1.46591 1.46757 1.49736 1.50619 1.52223 1.52842 1.56449 1.57676 1.59815 1.61195 1.62383 1.62955 1.63040 1.65755 1.67512 1.69184 1.72480 1.73937 1.74632 1.76379 1.77943 1.79430 1.80193 1.82657 1.85712 2.02272 2.02995 2.03599 2.04416 2.04669 2.05661 2.21984 2.24924 2.27165 2.30317 2.30812 2.32614 2.35128 2.35838 2.37815 2.41903 2.44597 2.46024 2.56134 2.57897 2.58719 2.59417 2.59796 2.61693 2.68893 2.69686 2.71113 2.71555 2.74085 2.75175 2.76862 2.78704 2.79791 2.81277 2.84972 2.86284 3.06370 3.06995 3.07654 3.08406 3.09567 3.10196 3.10606 3.11681 3.12428 3.12768 3.14041 3.14662 3.15591 3.16112 3.16613 3.18053 3.18963 3.19823 3.29046 3.30119 3.31183 3.31673 3.32215 3.33124 3.35078 3.35741 3.36825 3.68290 3.69608 3.70130 3.71831 3.72590 3.73587 3.73923 3.75602 3.75884 3.89697 3.90522 3.90936 3.91706 3.92607 3.93881 3.94431 3.94656 3.95567 5.00071 5.00860 5.01919 5.02453 5.03016 5.03644 5.04654 5.05668 5.07433 5.36127 5.37129 5.39033 5.41150 5.44234 5.45112 5.47164 5.48441 5.50696 5.64873 5.65647 5.66386 5.67090 5.68115 5.68715 5.73532 5.74190 5.75537 49.87137 49.88011 49.89833 49.90919 49.92097 49.93142 49.93680 49.95223 49.97453 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 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 -0.705303 0.386165 0.310356 0.333134 0.371529 0.409528 -0.737243 0.410111 -0.774700 0.385580 0.311620 0.391912 -0.761639 0.390022 -0.749078 0.427063 -0.731474 0.312047 -0.767599 0.420112 0.344850 -0.796718 0.402010 0.404620 -0.716600 0.387775 0.341921 -0.00000 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 -0.008782 -0.015513 0.002792 -0.000088 0.011119 -0.009899 -0.002638 0.009913 0.013095 0.00000 1.04186690e+00 1.37132746e+00 -3.27131276e-01 1.01486821e+02 2.35566629e-01 9.88409930e+01 -1.36297720e+00 1.56993011e+00 9.69395206e+01 -6.9394 -0.0010 0.0007 0.0009 8.5950 10.9914 27.9537 40.8448 42.2906 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8232 40.7694 42.2237 48.6492 56.4452 60.7823 72.2161 77.8308 87.5554 174.6940 179.4165 180.8753 187.9462 194.9492 204.1389 211.3090 221.7359 223.1983 234.2865 239.7941 251.3611 259.6632 264.8240 267.3228 284.4716 287.1605 321.4341 372.7958 426.2449 432.8689 436.9579 488.9361 508.9480 544.9423 583.5399 597.8335 623.1767 650.3550 657.2045 693.2698 700.5395 736.0610 757.0048 776.3566 788.7879 825.5962 870.2384 908.2629 1591.7827 1610.8729 1617.3607 1621.0418 1630.0182 1634.3744 1653.1627 1655.3099 1661.1161 3212.7463 3248.9668 3330.6884 3385.8510 3412.5068 3454.5579 3460.8528 3474.6954 3503.0064 3507.3354 3523.3366 3541.3823 3826.6019 3828.2179 3830.1165 3830.8973 3832.7130 3834.2446 5.5414 5.3520 5.4400 4.6497 6.4151 6.8017 7.4109 6.8467 6.6190 4.0697 3.7495 4.6013 2.8551 4.5764 5.9228 4.4553 3.6126 3.6947 1.3693 2.1252 2.3604 1.4464 1.2192 4.5824 1.3025 3.3625 1.1971 1.0898 1.0782 1.0511 1.0577 1.0706 1.0754 1.0355 1.0343 1.0490 1.0463 1.0455 1.0359 1.0399 1.0658 1.0438 1.0574 1.0446 1.0350 1.0502 1.0408 1.0319 1.0771 1.0745 1.0736 1.0724 1.0705 1.0710 1.0688 1.0686 1.0676 1.0673 1.0672 1.0657 1.0653 1.0643 1.0575 1.0615 1.0772 1.0511 1.0551 1.0838 1.0782 1.0663 1.0671 1.0673 1.0664 1.0667 1.0674 0.0025 0.0052 0.0057 0.0065 0.0120 0.0148 0.0228 0.0244 0.0299 0.0732 0.0711 0.0887 0.0594 0.1025 0.1454 0.1172 0.1047 0.1084 0.0443 0.0720 0.0879 0.0575 0.0504 0.1929 0.0621 0.1634 0.0729 0.0892 0.1154 0.1160 0.1190 0.1508 0.1641 0.1812 0.2075 0.2209 0.2394 0.2605 0.2636 0.2945 0.3082 0.3332 0.3570 0.3710 0.3794 0.4217 0.4644 0.5015 1.6079 1.6428 1.6546 1.6604 1.6758 1.6856 1.7209 1.7251 1.7357 6.4906 6.6374 6.9654 7.1954 7.3020 7.4355 7.4907 7.6630 7.5996 7.6470 7.9267 7.9673 9.1994 9.2140 9.2248 9.2211 9.2324 9.2454 8.9327 3.6122 3.0107 4.8835 7.2952 0.1970 2.7171 0.8761 0.4755 7.4755 42.2920 85.3692 17.8182 7.2827 40.2377 44.6356 65.1349 65.8958 275.4719 84.3639 81.2279 205.5466 103.1049 10.1689 191.8262 16.6805 121.5235 158.1549 66.6884 44.1674 169.8967 98.2223 249.2822 71.2140 30.8699 20.2465 74.4275 16.8050 141.9954 133.6530 526.4771 416.3600 668.8377 237.1477 233.2654 142.2816 193.5556 117.5080 216.2069 53.7428 182.4387 75.7266 109.5172 166.7953 147.6521 59.3712 83.7399 1217.4240 1947.2658 1177.1237 1004.8751 1256.6113 879.7543 664.7830 1451.7853 423.5431 126.3318 1360.2330 1087.2855 93.4660 154.4934 132.3267 115.3466 130.5579 134.9560 0.20 -0.10 0.33 0.15 -0.09 0.12 0.49 -0.15 0.34 -0.01 0.06 -0.07 -0.13 0.06 -0.05 0.02 0.01 -0.03 -0.13 0.02 0.10 -0.15 0.03 0.06 -0.04 -0.01 -0.04 -0.03 0.01 -0.06 -0.13 0.01 0.11 0.03 -0.06 0.05 -0.18 0.07 -0.03 -0.10 0.05 -0.10 -0.01 0.05 -0.06 0.00 0.05 -0.07 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.04 0.08 -0.11 0.03 0.04 -0.06 0.09 0.10 -0.11 0.00 -0.04 0.05 0.02 -0.03 0.03 -0.06 -0.02 0.06 0.07 -0.05 -0.20 0.05 0.00 -0.18 0.10 -0.04 -0.23 -0.01 -0.09 0.00 0.04 -0.07 0.04 -0.01 -0.04 -0.00 -0.13 0.21 -0.09 0.07 0.18 -0.00 0.03 -0.04 0.13 -0.10 -0.11 -0.18 0.01 0.02 -0.09 -0.10 -0.01 -0.09 -0.06 -0.02 -0.06 -0.30 -0.04 -0.24 -0.07 -0.04 -0.06 0.11 0.17 0.03 0.09 0.13 0.07 -0.10 0.18 -0.05 -0.08 0.12 -0.08 0.11 -0.15 0.24 0.00 -0.38 0.32 -0.02 -0.02 -0.01 -0.01 0.02 -0.03 -0.03 -0.05 -0.00 -0.00 0.04 -0.05 0.01 -0.01 0.04 -0.03 -0.02 -0.11 0.10 -0.01 0.10 0.07 -0.03 0.06 0.18 -0.05 0.18 -0.11 -0.19 -0.17 -0.02 -0.14 -0.13 -0.31 -0.29 -0.17 0.21 0.11 0.05 0.03 0.09 0.07 0.07 -0.00 -0.12 -0.10 -0.04 0.06 -0.06 0.02 0.08 -0.07 0.00 0.22 -0.05 0.08 0.15 -0.16 -0.04 0.11 -0.06 -0.06 0.15 -0.03 0.10 0.08 0.02 0.12 0.03 0.12 0.08 0.04 0.04 0.05 0.12 0.04 -0.05 -0.17 0.08 0.04 -0.19 0.00 0.19 -0.00 0.00 0.08 -0.02 -0.02 0.23 -0.00 -0.01 -0.12 -0.02 0.03 -0.11 -0.05 -0.06 -0.10 0.01 0.14 0.02 -0.04 0.10 0.09 -0.03 0.27 -0.00 -0.04 -0.04 -0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.02 0.01 -0.03 0.00 -0.02 0.02 -0.00 -0.07 0.01 -0.15 0.04 0.24 0.15 0.17 0.16 0.08 0.08 -0.09 0.06 -0.00 -0.09 0.08 -0.02 0.46 0.02 0.43 -0.08 0.04 0.00 0.07 -0.01 -0.09 0.07 -0.02 -0.09 -0.06 0.00 -0.04 -0.06 0.03 -0.02 0.05 -0.22 0.09 -0.00 -0.40 0.11 -0.08 0.10 -0.05 -0.09 0.01 -0.04 -0.08 0.09 -0.04 -0.08 -0.10 -0.06 -0.04 -0.11 -0.06 -0.01 -0.09 -0.05 -0.01 0.04 -0.05 -0.05 0.07 -0.05 -0.04 0.06 -0.09 -0.02 -0.04 -0.07 -0.04 -0.07 -0.05 -0.11 -0.08 -0.07 0.17 -0.02 -0.00 -0.10 0.01 0.05 0.22 -0.02 0.08 -0.09 0.29 -0.01 -0.12 0.18 0.01 0.11 -0.12 0.07 0.04 -0.12 0.02 0.05 0.23 0.07 0.09 -0.08 0.07 -0.17 0.02 0.07 -0.14 0.03 0.04 0.18 -0.03 0.01 0.17 -0.07 0.01 0.24 -0.00 0.12 0.21 -0.30 0.09 -0.10 -0.13 -0.07 -0.09 -0.01 -0.10 -0.12 -0.08 -0.08 -0.09 0.15 -0.11 -0.02 0.14 -0.12 -0.10 0.17 -0.08 -0.06 -0.10 -0.00 -0.06 -0.14 -0.03 -0.01 -0.13 0.07 0.24 0.05 -0.10 0.24 0.03 -0.03 0.19 0.10 -0.11 -0.13 0.01 0.12 -0.06 -0.03 0.23 -0.17 -0.10 0.06 -0.05 0.08 -0.02 -0.01 0.06 0.08 0.16 0.11 -0.05 0.14 0.13 -0.08 -0.04 0.04 0.08 0.15 0.10 -0.08 -0.01 -0.03 0.21 0.05 -0.05 0.16 -0.12 -0.05 0.17 -0.03 -0.01 0.09 -0.22 -0.10 -0.02 -0.16 -0.09 -0.09 -0.09 0.02 -0.13 -0.09 -0.01 -0.16 -0.13 -0.02 -0.12 -0.12 -0.04 -0.12 -0.17 -0.03 -0.11 -0.13 -0.03 -0.11 0.22 -0.04 0.06 0.13 -0.03 0.00 0.15 -0.03 0.05 -0.11 0.03 0.10 -0.12 0.04 0.05 -0.02 0.03 0.10 -0.09 0.16 0.12 -0.10 0.07 0.08 -0.12 -0.13 0.02 -0.04 0.18 -0.08 -0.05 0.17 -0.09 0.04 -0.15 0.07 0.08 -0.18 0.13 0.03 0.11 0.07 0.01 -0.11 0.04 -0.07 0.06 -0.02 -0.09 0.11 -0.02 -0.10 0.08 0.18 -0.08 0.02 0.15 -0.15 -0.18 -0.03 -0.12 -0.11 -0.05 0.21 -0.08 0.03 0.23 -0.08 -0.07 0.12 0.01 0.03 0.30 -0.07 -0.24 0.14 -0.06 -0.20 0.20 -0.05 -0.21 -0.08 0.11 -0.03 0.01 0.05 0.00 -0.01 0.08 0.03 0.04 0.01 -0.03 -0.03 -0.03 -0.05 0.01 -0.04 -0.02 -0.08 0.25 0.20 0.06 0.15 -0.11 -0.03 0.13 0.11 0.08 -0.12 0.05 0.06 -0.03 -0.04 0.18 -0.11 0.12 0.13 -0.11 0.09 0.02 -0.10 0.03 0.14 -0.07 0.09 0.08 0.14 -0.25 0.05 0.19 -0.24 0.02 0.25 0.23 0.06 0.14 0.18 -0.09 0.03 0.01 -0.02 0.07 -0.06 -0.08 -0.14 -0.13 -0.10 -0.12 -0.07 -0.02 -0.03 -0.14 -0.15 -0.02 0.09 -0.18 -0.02 0.10 -0.06 -0.05 0.06 -0.07 -0.06 -0.10 -0.10 -0.13 -0.16 0.02 -0.13 0.06 0.18 -0.02 -0.10 0.08 -0.09 -0.10 0.11 -0.07 -0.10 0.04 0.05 0.06 -0.11 0.05 -0.16 -0.00 -0.02 -0.03 -0.02 0.05 -0.04 -0.04 0.06 -0.09 -0.02 0.21 0.03 0.06 0.20 0.11 0.01 0.04 -0.00 0.02 0.14 0.04 -0.06 0.05 -0.13 -0.09 -0.04 -0.07 -0.02 0.09 0.01 -0.03 0.18 0.03 -0.00 -0.05 -0.04 -0.00 -0.03 -0.03 -0.04 0.00 0.35 -0.01 -0.00 0.24 -0.12 0.08 0.35 0.08 -0.02 -0.07 0.07 -0.02 -0.06 0.08 -0.02 -0.06 -0.10 -0.31 -0.03 -0.04 -0.23 0.07 -0.11 -0.27 -0.15 -0.01 -0.03 -0.00 0.02 -0.00 -0.05 0.01 -0.08 0.00 -0.02 0.22 0.05 -0.07 -0.09 0.17 0.10 0.11 0.00 0.12 -0.12 0.01 0.14 -0.14 0.05 -0.08 0.09 -0.04 -0.07 0.10 -0.03 0.11 -0.11 -0.01 -0.05 0.06 -0.01 -0.05 -0.08 0.21 -0.02 -0.11 0.20 -0.02 0.16 0.10 0.00 0.13 0.09 0.10 0.09 0.00 0.10 0.05 0.00 -0.04 -0.04 -0.12 -0.05 -0.03 -0.14 -0.06 -0.08 -0.11 0.11 -0.01 -0.09 0.08 -0.01 -0.08 0.10 -0.01 -0.09 -0.10 -0.06 -0.06 -0.10 -0.03 -0.03 -0.53 0.11 -0.33 0.04 0.10 -0.02 -0.04 0.03 0.07 -0.12 0.09 -0.02 0.00 -0.15 0.07 -0.00 0.01 -0.08 0.01 0.03 0.02 -0.06 -0.03 0.08 -0.08 0.02 -0.00 -0.14 0.08 0.11 -0.17 0.14 0.04 -0.04 -0.05 0.15 -0.11 0.03 0.13 -0.02 0.01 -0.13 -0.02 0.04 -0.15 -0.01 -0.07 0.00 -0.05 -0.01 0.05 0.02 0.11 0.06 0.00 0.11 0.09 -0.07 -0.08 -0.15 -0.08 -0.06 -0.18 -0.09 -0.16 -0.14 0.17 -0.06 -0.08 0.11 -0.06 -0.09 0.09 -0.04 -0.05 0.07 -0.04 0.09 0.02 -0.12 0.00 0.47 -0.23 0.42 -0.09 -0.12 0.04 0.04 -0.02 -0.02 0.04 -0.11 0.04 0.01 0.10 0.14 -0.06 -0.16 0.03 0.13 0.05 0.01 -0.02 0.06 -0.05 -0.08 -0.04 -0.07 -0.02 0.17 -0.13 0.01 0.14 -0.06 0.12 0.01 -0.02 -0.00 0.17 -0.12 -0.09 -0.16 -0.11 -0.06 -0.05 -0.20 0.01 0.08 0.15 0.06 0.12 0.13 0.09 0.01 -0.05 0.13 -0.00 -0.10 0.02 -0.15 0.08 0.03 -0.11 0.09 0.01 -0.40 0.10 -0.08 -0.03 0.03 -0.03 -0.02 -0.00 -0.05 -0.02 0.05 0.13 0.15 0.02 0.16 0.11 0.00 0.41 0.03 0.24 -0.14 0.04 0.06 -0.19 0.00 0.13 -0.02 0.20 0.05 -0.06 0.09 -0.01 -0.04 -0.06 0.03 0.04 0.03 0.01 0.02 -0.04 0.02 0.00 -0.06 -0.00 0.11 -0.04 -0.12 0.13 -0.09 -0.06 0.08 -0.07 0.09 0.07 0.02 -0.14 -0.05 -0.06 -0.01 -0.03 -0.03 -0.05 -0.01 0.05 0.04 0.03 0.02 -0.01 0.03 0.02 -0.01 0.04 0.06 -0.01 -0.02 0.16 -0.01 -0.02 0.12 -0.04 -0.02 0.45 -0.04 0.02 0.00 -0.03 0.03 -0.01 -0.02 0.00 -0.01 -0.05 0.02 -0.15 0.07 -0.04 -0.15 0.04 0.47 -0.32 0.31 0.11 0.19 -0.05 -0.04 0.07 0.04 -0.07 0.17 -0.05 0.10 0.30 -0.17 -0.09 -0.16 0.07 -0.05 -0.01 -0.08 0.10 -0.05 -0.02 0.06 -0.15 -0.03 -0.14 -0.13 0.11 -0.14 -0.10 0.09 0.16 -0.02 -0.16 -0.12 -0.16 0.15 -0.15 -0.14 0.04 -0.07 -0.08 -0.07 0.01 0.16 -0.07 -0.06 0.04 -0.03 -0.02 -0.12 -0.06 -0.06 -0.19 -0.04 0.05 -0.03 0.03 0.05 0.04 0.06 0.08 -0.08 0.03 -0.05 0.13 0.05 -0.05 0.12 0.08 0.01 0.10 0.01 0.08 0.00 -0.02 0.11 0.00 -0.01 0.43 -0.12 0.16 -0.12 -0.10 0.05 -0.04 -0.02 -0.02 -0.05 -0.16 0.06 0.27 -0.03 -0.05 0.00 0.08 -0.04 -0.15 -0.16 0.03 0.07 -0.16 0.16 0.06 -0.07 0.06 0.09 0.18 -0.01 0.04 0.18 -0.04 -0.14 -0.00 -0.18 0.08 0.21 -0.02 -0.07 0.09 0.01 -0.03 0.09 -0.03 0.13 -0.06 -0.07 0.11 0.04 -0.03 -0.16 -0.17 -0.02 -0.13 -0.19 -0.06 -0.03 -0.09 -0.04 -0.02 0.05 -0.07 -0.04 -0.18 -0.03 0.08 0.29 -0.06 -0.04 0.28 0.04 0.13 0.25 -0.12 -0.01 0.00 -0.01 0.02 -0.04 -0.02 0.17 -0.07 0.13 0.12 -0.11 -0.05 0.19 -0.07 -0.05 0.10 -0.12 -0.05 -0.04 0.09 -0.12 -0.08 -0.05 -0.05 -0.07 0.07 0.01 0.02 -0.12 0.08 -0.03 -0.13 -0.01 0.10 -0.12 0.00 0.10 -0.13 0.01 0.18 -0.26 0.40 0.09 -0.10 -0.00 -0.12 -0.04 -0.07 -0.10 -0.01 -0.10 -0.01 0.05 -0.08 -0.01 -0.02 -0.11 -0.02 0.12 0.08 -0.08 -0.07 0.11 -0.09 0.05 0.12 -0.06 0.03 -0.01 -0.22 0.15 0.12 0.01 0.00 -0.19 -0.01 -0.02 -0.14 0.03 -0.02 -0.22 0.00 0.19 0.10 -0.00 0.15 0.06 -0.15 0.22 0.10 0.10 -0.05 -0.04 0.14 -0.05 0.03 0.03 0.01 -0.05 -0.16 -0.06 0.13 -0.02 -0.05 -0.06 0.15 -0.02 -0.05 -0.08 0.01 0.12 -0.11 0.07 0.04 -0.06 -0.05 -0.05 -0.01 -0.04 -0.03 -0.28 0.20 -0.33 -0.03 -0.09 -0.03 0.05 -0.06 -0.11 -0.01 -0.08 -0.06 -0.07 -0.00 0.11 -0.04 -0.01 0.08 0.10 -0.10 -0.13 0.15 -0.09 -0.18 -0.00 0.07 -0.06 -0.01 0.11 -0.05 0.03 0.22 -0.08 0.05 0.14 0.03 0.06 0.16 0.01 0.02 0.17 0.06 -0.05 0.02 0.15 -0.12 -0.04 0.08 -0.46 0.13 0.05 0.02 -0.08 0.00 0.09 -0.04 0.06 -0.19 -0.15 -0.00 0.25 0.25 -0.18 -0.01 -0.13 -0.05 -0.16 -0.03 0.04 -0.04 0.10 -0.10 -0.08 -0.02 -0.07 0.04 0.06 0.03 0.01 0.09 -0.02 0.20 -0.05 0.19 0.06 0.05 0.05 -0.02 -0.12 -0.05 -0.06 -0.12 -0.02 0.12 0.12 -0.11 0.07 0.10 -0.08 -0.13 -0.06 0.06 -0.14 0.26 0.14 0.00 0.04 -0.12 -0.02 0.01 -0.06 0.07 0.09 -0.13 0.07 -0.05 0.12 0.03 -0.07 0.18 -0.01 -0.09 0.10 -0.04 -0.02 0.15 -0.12 -0.07 0.07 -0.41 0.08 0.06 0.03 -0.01 -0.02 -0.00 -0.03 -0.04 0.10 0.01 -0.01 -0.03 -0.08 0.06 0.03 0.04 0.02 0.07 -0.02 0.04 -0.02 -0.02 -0.05 -0.01 -0.05 -0.03 -0.04 -0.00 -0.03 -0.02 0.00 -0.02 0.28 -0.32 0.66 -0.03 -0.03 -0.02 0.00 0.04 0.02 -0.02 0.07 0.03 0.00 -0.03 0.04 0.01 -0.02 0.04 0.02 -0.06 -0.03 0.09 0.48 0.01 0.01 -0.00 -0.01 0.01 0.05 0.01 0.04 0.00 -0.01 -0.01 0.07 0.02 0.06 -0.01 0.14 -0.02 -0.05 -0.10 -0.05 0.01 -0.00 -0.02 -0.02 -0.00 0.12 -0.06 0.12 -0.07 0.07 0.03 -0.00 0.11 0.10 -0.26 0.03 0.03 -0.01 0.03 -0.00 0.01 -0.05 -0.07 -0.01 0.03 0.00 -0.11 -0.01 0.05 -0.10 0.02 0.05 0.01 -0.01 0.01 -0.03 -0.05 0.02 0.03 -0.19 0.50 -0.02 0.05 0.03 0.08 -0.06 -0.04 0.07 -0.13 -0.00 0.01 0.04 -0.01 0.00 0.03 -0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.00 0.02 -0.03 0.03 0.03 0.01 -0.01 -0.03 -0.16 0.04 -0.02 0.06 -0.06 -0.02 0.04 -0.00 -0.05 0.02 -0.11 0.14 -0.07 -0.03 0.09 0.06 0.01 -0.42 0.18 -0.48 0.02 -0.02 -0.03 -0.06 -0.06 -0.13 0.44 0.13 -0.02 0.22 0.18 -0.06 0.17 -0.09 0.12 -0.09 0.01 -0.02 -0.11 0.02 0.06 -0.10 0.03 0.08 -0.06 -0.00 -0.04 -0.00 0.02 -0.02 -0.07 -0.03 0.19 -0.05 -0.05 -0.07 0.15 -0.10 0.03 0.07 0.01 0.06 0.09 0.04 0.02 0.05 0.01 0.06 -0.06 0.04 0.03 -0.11 -0.47 -0.03 0.01 0.01 0.01 0.02 -0.00 -0.01 -0.00 0.07 0.01 0.00 0.01 -0.03 -0.07 0.04 -0.05 -0.04 0.04 -0.01 -0.11 0.02 -0.07 -0.03 -0.02 -0.03 0.36 -0.15 0.20 -0.01 0.01 -0.01 -0.02 0.02 -0.04 0.18 0.10 -0.01 0.07 0.09 -0.05 0.02 -0.03 0.03 0.02 -0.05 0.09 -0.01 0.02 0.05 -0.00 0.06 0.03 -0.01 -0.04 -0.03 -0.02 -0.05 -0.03 -0.19 0.18 -0.31 -0.02 -0.03 -0.03 0.03 -0.03 0.00 0.04 -0.02 -0.01 0.04 0.02 -0.00 0.04 -0.01 -0.01 -0.01 -0.05 0.04 0.06 0.80 0.14 -0.09 -0.00 0.04 -0.09 0.01 -0.00 -0.14 -0.07 0.05 0.03 -0.01 -0.03 0.11 -0.04 -0.01 0.01 -0.01 -0.02 0.03 0.02 -0.05 0.03 0.06 -0.03 0.06 0.02 -0.08 -0.06 -0.02 -0.02 -0.00 0.03 -0.08 0.79 0.50 -0.03 0.01 -0.03 0.02 -0.04 0.02 -0.05 -0.01 0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.02 -0.02 -0.00 -0.00 0.05 0.03 0.06 0.01 0.05 -0.03 0.03 -0.07 -0.01 -0.11 -0.04 0.02 -0.02 -0.02 -0.02 -0.02 -0.00 -0.00 -0.01 -0.04 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.08 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.07 -0.01 0.01 0.00 0.02 -0.01 0.00 0.02 0.01 -0.00 0.01 0.04 -0.02 0.04 0.01 -0.01 0.02 -0.20 0.07 -0.09 0.03 0.04 -0.02 0.07 0.04 0.12 -0.14 0.10 -0.03 0.33 -0.12 0.22 -0.02 0.09 -0.06 -0.05 -0.05 0.17 0.06 -0.02 -0.01 0.05 -0.01 -0.04 -0.20 -0.06 -0.19 -0.09 -0.13 -0.03 0.01 0.03 -0.13 -0.13 -0.08 -0.07 -0.10 0.10 -0.04 -0.05 0.08 -0.07 0.26 -0.06 0.14 0.21 0.02 0.23 -0.11 0.03 0.08 -0.03 -0.10 -0.04 0.06 0.03 0.01 0.07 -0.01 0.02 0.08 0.25 -0.00 -0.06 -0.05 -0.04 -0.10 -0.03 -0.05 -0.01 -0.04 -0.03 0.06 -0.03 0.07 -0.02 -0.03 0.01 -0.40 0.12 -0.13 -0.01 -0.00 0.00 0.04 0.05 -0.03 0.06 0.00 0.00 0.05 0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.01 -0.02 -0.00 -0.00 0.01 0.00 0.01 0.02 -0.01 0.04 0.02 0.04 -0.04 0.15 -0.03 0.01 -0.02 -0.04 0.08 0.02 0.01 -0.01 0.01 0.03 -0.00 -0.02 -0.02 0.00 -0.03 -0.05 0.04 0.01 0.01 -0.00 0.00 0.00 0.14 0.05 0.04 -0.10 0.01 0.05 -0.03 -0.02 0.06 0.91 -0.08 -0.04 0.00 -0.02 0.00 -0.01 -0.02 -0.03 -0.00 -0.03 0.03 0.02 -0.01 -0.03 -0.13 -0.13 -0.13 -0.00 0.13 0.01 -0.02 -0.00 -0.04 -0.06 0.00 0.06 0.02 -0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.04 0.02 -0.01 0.06 0.00 -0.03 0.07 -0.00 0.02 0.03 0.00 0.05 0.06 0.02 0.13 -0.01 -0.15 0.10 -0.20 0.02 -0.02 0.02 0.01 -0.03 -0.02 -0.03 -0.06 0.03 -0.01 0.02 -0.04 -0.02 0.03 -0.03 0.01 0.01 0.05 0.04 0.53 0.12 0.25 0.04 -0.05 0.24 0.01 0.04 0.32 -0.42 -0.02 -0.19 -0.01 -0.15 -0.03 -0.04 -0.16 -0.11 -0.01 -0.15 -0.08 -0.05 0.07 0.00 -0.04 0.14 0.04 -0.07 0.08 -0.00 -0.00 0.00 0.02 0.00 0.03 -0.03 0.02 -0.00 0.56 0.66 -0.38 -0.08 0.04 0.14 -0.04 -0.13 -0.14 0.01 -0.01 -0.00 0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.04 -0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 0.07 -0.04 -0.05 -0.07 0.04 -0.02 -0.02 0.02 0.03 0.02 -0.01 -0.06 0.02 0.10 0.00 0.00 -0.00 -0.00 0.01 0.02 0.03 -0.05 0.00 -0.01 0.01 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.07 0.01 -0.01 0.02 -0.05 -0.01 0.14 -0.11 0.62 -0.31 0.65 -0.07 0.01 -0.02 0.02 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.07 0.09 -0.02 -0.00 -0.00 0.00 0.01 -0.08 -0.09 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.03 -0.07 0.09 -0.01 0.08 0.00 -0.06 -0.01 -0.01 0.00 0.17 0.11 0.07 -0.04 0.08 -0.01 -0.15 0.05 -0.09 0.06 -0.00 0.12 0.06 -0.02 0.12 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.01 -0.11 -0.03 -0.05 -0.02 0.00 0.01 -0.04 0.09 0.02 0.00 -0.01 0.01 0.04 0.11 -0.07 0.00 0.00 -0.00 0.06 -0.11 -0.08 -0.01 0.00 0.01 0.10 -0.02 -0.12 -0.01 0.03 0.02 -0.04 0.03 0.18 0.21 -0.19 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.03 -0.00 -0.01 0.02 0.01 -0.04 0.02 -0.44 -0.31 -0.36 -0.09 0.48 -0.00 0.00 0.00 0.05 0.04 0.00 -0.03 -0.01 0.00 0.10 -0.14 0.17 0.15 -0.01 -0.04 -0.22 0.12 -0.38 -0.02 0.00 0.02 -0.18 -0.29 -0.07 0.01 -0.01 -0.01 0.03 -0.04 0.04 0.36 -0.01 -0.19 -0.03 0.03 -0.04 0.01 0.01 0.01 -0.07 0.08 0.06 0.00 0.00 0.01 -0.11 0.07 0.14 0.02 -0.01 -0.02 -0.34 0.04 0.41 -0.01 0.01 0.00 -0.01 0.03 0.01 0.01 -0.09 0.01 -0.01 0.00 -0.01 0.11 0.01 -0.05 -0.04 0.04 0.04 0.01 0.00 -0.01 0.04 -0.12 -0.07 -0.10 -0.02 0.12 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.04 0.14 -0.13 0.13 0.01 -0.00 0.16 -0.13 0.27 -0.03 0.00 0.02 -0.26 -0.40 -0.12 -0.00 0.01 0.01 -0.02 0.02 -0.02 0.52 -0.03 -0.25 0.01 -0.00 0.02 0.02 0.02 -0.00 -0.12 0.11 0.09 -0.02 -0.01 -0.00 0.06 -0.05 -0.08 -0.02 0.00 0.02 0.26 0.02 -0.29 0.01 -0.01 0.00 0.02 -0.02 -0.05 -0.05 0.06 0.00 0.00 -0.01 -0.01 -0.05 0.05 -0.09 -0.04 0.08 0.08 0.00 -0.01 0.00 0.02 0.06 0.05 0.03 0.02 -0.09 -0.00 -0.00 0.00 0.09 0.06 0.02 -0.03 0.02 -0.00 0.40 -0.12 0.21 -0.03 -0.01 -0.13 0.09 -0.14 0.13 0.00 -0.00 -0.00 0.03 0.02 0.04 0.00 -0.01 -0.01 0.12 -0.14 0.22 -0.04 -0.00 0.03 -0.03 0.05 -0.02 0.00 -0.00 0.01 0.00 -0.10 0.04 -0.03 0.00 -0.03 -0.17 0.34 0.17 -0.00 0.01 0.01 0.15 0.02 -0.16 0.02 0.02 0.00 0.08 -0.04 -0.31 -0.39 -0.13 0.05 -0.00 0.00 0.02 -0.06 0.02 0.01 -0.08 0.02 0.03 -0.00 0.01 -0.02 0.13 -0.18 -0.03 -0.08 -0.04 0.18 0.00 0.01 0.00 -0.09 -0.05 -0.03 0.00 -0.04 0.01 0.32 -0.13 0.20 -0.01 -0.01 -0.12 0.06 -0.16 0.08 -0.01 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.10 0.08 -0.03 0.03 -0.01 0.01 0.07 -0.14 -0.03 0.00 -0.00 0.01 0.03 -0.09 0.02 -0.03 0.01 -0.02 -0.13 0.29 0.14 -0.01 0.01 0.01 0.10 -0.01 -0.12 -0.05 -0.00 -0.01 -0.14 0.01 0.44 0.54 -0.01 -0.06 0.00 -0.00 -0.01 0.08 0.02 -0.09 0.12 0.04 0.02 0.01 0.01 0.00 -0.13 0.08 -0.06 0.04 0.01 -0.03 0.01 -0.02 -0.01 0.24 0.14 0.04 0.03 0.07 -0.02 0.01 0.00 0.01 -0.06 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.02 -0.00 -0.01 -0.34 -0.46 0.23 0.00 -0.00 -0.00 -0.26 0.56 0.11 0.00 0.00 -0.00 -0.05 -0.08 0.08 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 0.06 0.13 0.17 -0.02 -0.03 0.00 -0.00 -0.00 0.05 -0.01 -0.01 0.04 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.11 0.10 0.16 -0.00 -0.11 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 0.05 0.03 -0.01 -0.16 0.01 -0.08 0.01 0.18 0.03 0.01 0.00 0.02 -0.14 0.13 -0.35 -0.00 -0.00 0.00 0.03 0.05 -0.04 0.00 0.04 -0.08 0.04 -0.07 0.00 0.02 -0.00 -0.01 -0.36 -0.10 0.38 -0.00 -0.01 0.00 0.02 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.04 0.04 0.02 -0.01 -0.00 0.01 -0.00 -0.17 -0.17 0.38 0.20 -0.30 -0.31 0.01 0.01 -0.01 0.15 -0.08 0.04 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.00 -0.04 0.00 0.11 -0.08 0.08 0.31 -0.01 0.42 0.03 0.12 0.06 -0.00 0.01 0.01 -0.03 0.03 -0.07 0.01 0.00 -0.00 0.06 -0.07 0.12 -0.02 0.03 -0.05 -0.10 0.09 -0.13 -0.02 -0.02 -0.00 0.08 0.47 -0.26 -0.01 0.00 -0.03 -0.17 -0.01 0.12 0.00 0.00 -0.00 0.05 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.09 0.01 0.00 -0.04 0.00 0.00 0.01 -0.00 -0.19 -0.10 0.25 0.10 -0.18 -0.20 0.00 -0.02 0.02 -0.18 0.12 -0.03 -0.01 0.02 -0.11 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.02 0.02 -0.00 0.05 0.08 -0.05 0.05 -0.02 -0.31 0.01 0.20 0.04 -0.01 0.01 0.00 0.05 -0.21 0.28 0.00 0.00 -0.00 -0.07 -0.02 -0.03 0.11 0.03 -0.14 0.07 -0.01 0.14 -0.01 0.02 0.02 0.37 -0.24 -0.24 -0.01 -0.01 0.01 0.07 0.07 -0.05 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.01 0.01 0.00 0.12 0.02 0.05 -0.02 0.00 0.02 0.01 -0.02 -0.12 -0.17 0.35 -0.30 -0.22 -0.23 -0.01 0.01 0.00 -0.09 0.02 -0.05 0.01 -0.01 0.03 -0.00 -0.00 -0.01 -0.12 -0.09 0.02 0.06 0.07 -0.01 -0.01 0.02 -0.03 -0.09 0.01 -0.00 -0.02 0.24 -0.00 -0.01 -0.00 -0.00 -0.05 0.01 -0.09 -0.01 0.01 -0.02 -0.00 -0.17 0.18 0.05 -0.02 0.02 0.20 -0.04 0.41 0.00 0.00 0.01 0.12 -0.07 -0.07 -0.01 -0.02 0.00 0.15 0.16 -0.11 0.01 -0.02 -0.00 -0.04 0.07 0.07 0.01 0.02 -0.00 -0.01 -0.38 0.00 -0.05 -0.04 0.01 -0.00 -0.00 0.00 -0.34 0.14 -0.13 0.38 0.11 0.09 0.01 0.00 0.00 -0.21 0.04 -0.13 -0.02 -0.01 0.04 -0.01 -0.01 -0.01 -0.12 -0.10 0.03 0.06 0.11 -0.02 -0.02 -0.09 0.07 0.03 0.01 0.26 -0.01 -0.23 -0.05 0.01 -0.00 0.00 -0.00 0.04 -0.05 -0.00 0.01 -0.02 -0.12 -0.11 0.03 -0.03 0.01 -0.01 0.30 -0.09 0.55 0.00 -0.01 -0.01 -0.11 0.22 0.01 -0.01 0.00 -0.01 0.15 0.24 -0.10 -0.01 0.01 -0.00 -0.02 -0.06 -0.00 0.00 -0.01 -0.00 0.02 0.26 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.31 -0.09 0.07 -0.20 -0.07 -0.07 0.00 -0.00 0.00 0.06 -0.02 0.03 -0.04 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.02 0.10 -0.06 0.75 -0.13 -0.49 -0.00 -0.04 -0.01 0.01 0.00 -0.01 0.06 0.08 0.03 0.00 0.00 -0.00 -0.06 -0.00 -0.04 -0.17 0.01 0.08 0.06 -0.01 0.11 -0.03 -0.01 0.01 -0.17 0.13 0.09 -0.02 -0.00 0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.03 0.16 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.02 0.04 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.02 0.00 0.00 0.02 -0.00 0.12 0.00 0.02 0.03 0.00 0.13 0.02 0.53 0.11 0.01 -0.00 -0.01 0.11 -0.03 0.21 0.00 -0.00 -0.00 -0.02 0.01 -0.03 -0.08 -0.01 0.06 0.05 -0.03 0.07 0.00 -0.01 -0.02 -0.27 0.16 0.17 -0.01 -0.02 -0.01 -0.02 0.08 0.02 0.00 -0.03 0.00 0.02 0.05 -0.00 -0.01 -0.00 -0.00 -0.03 0.07 0.08 0.15 0.02 -0.02 0.03 -0.01 -0.01 -0.33 0.10 -0.09 -0.43 0.17 0.18 -0.00 -0.00 -0.00 0.18 -0.04 0.10 0.00 0.01 -0.04 0.02 0.00 0.00 -0.37 -0.28 0.02 -0.01 0.01 -0.00 -0.12 0.06 -0.09 0.01 -0.01 -0.10 0.00 -0.05 -0.00 0.01 -0.00 -0.00 0.03 0.00 0.05 -0.01 0.02 -0.01 0.28 -0.20 0.44 -0.05 0.01 0.01 -0.08 0.05 -0.12 0.01 0.00 -0.01 -0.23 -0.03 0.22 0.01 -0.00 0.00 -0.02 -0.16 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.03 0.03 -0.11 0.00 0.01 0.01 -0.00 0.10 -0.03 0.04 -0.29 -0.00 -0.00 0.03 0.01 -0.00 -0.33 0.06 -0.22 -0.06 0.00 0.07 -0.01 -0.00 0.00 0.09 0.07 0.00 -0.01 0.01 0.00 -0.11 0.06 -0.09 0.03 0.00 0.03 0.01 0.11 0.03 -0.01 0.00 -0.00 0.02 -0.06 0.10 -0.02 0.02 -0.01 0.45 -0.12 0.48 0.03 0.00 -0.02 0.08 -0.15 -0.00 -0.01 0.00 -0.00 0.14 0.00 -0.13 0.01 -0.01 -0.00 0.03 -0.07 -0.03 -0.01 -0.00 0.00 0.01 -0.02 -0.02 -0.03 0.00 -0.02 -0.05 0.05 0.09 0.12 -0.03 -0.03 -0.01 0.00 0.00 0.15 -0.02 -0.01 0.19 -0.03 -0.03 -0.02 0.00 -0.00 0.47 -0.14 0.27 0.01 0.02 -0.07 0.01 0.00 0.00 -0.28 -0.21 0.02 -0.01 0.02 -0.00 0.11 0.03 -0.00 0.03 -0.01 -0.05 0.03 0.56 0.17 0.00 -0.01 0.01 -0.10 0.12 -0.29 0.01 0.00 0.00 -0.11 -0.02 -0.07 0.01 -0.01 0.02 -0.08 0.09 -0.06 -0.00 0.00 0.02 0.15 -0.05 -0.11 -0.01 -0.01 -0.00 -0.05 0.01 0.04 -0.02 -0.02 0.01 0.05 -0.05 -0.08 0.01 -0.01 0.00 0.03 0.32 -0.06 -0.07 -0.01 0.01 -0.02 -0.01 0.01 0.40 -0.01 -0.14 0.13 0.04 0.05 0.00 0.01 -0.00 0.02 -0.03 -0.01 -0.06 0.01 0.02 -0.03 0.00 -0.00 0.52 0.40 -0.05 0.03 -0.07 0.01 -0.02 0.03 -0.04 0.03 -0.01 -0.05 0.01 0.23 0.07 0.01 -0.00 0.00 -0.05 0.07 -0.15 -0.02 -0.00 -0.00 0.21 0.06 0.10 -0.02 -0.00 0.01 0.09 -0.16 0.02 0.00 -0.00 0.01 -0.04 0.00 0.04 -0.00 -0.01 0.00 0.09 0.09 -0.07 -0.01 -0.01 0.00 0.01 -0.04 -0.03 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.29 -0.03 -0.04 -0.13 0.01 0.01 0.00 -0.02 0.01 -0.40 0.18 -0.17 0.11 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.02 -0.09 0.02 0.10 0.01 0.19 0.06 -0.02 0.01 -0.02 0.20 -0.26 0.61 0.00 -0.00 0.00 -0.08 0.03 -0.09 0.01 0.01 -0.04 -0.02 0.03 -0.01 0.01 -0.00 -0.03 -0.24 0.06 0.18 -0.00 -0.00 -0.00 0.01 0.05 -0.01 -0.01 -0.00 0.00 0.02 -0.04 -0.04 0.01 0.00 0.00 0.01 -0.13 -0.03 -0.09 0.01 0.01 -0.03 0.01 0.00 0.35 -0.07 0.02 0.40 -0.09 -0.11 0.01 -0.00 -0.00 -0.09 0.03 -0.06 -0.01 -0.00 0.02 0.01 0.00 0.00 -0.08 -0.06 -0.00 -0.03 -0.02 0.00 -0.08 -0.00 -0.02 0.06 -0.01 0.03 -0.01 -0.02 -0.03 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.03 0.05 0.04 0.01 -0.01 0.00 0.00 -0.24 0.09 -0.37 -0.00 -0.01 0.00 0.01 0.09 -0.04 -0.01 -0.02 0.01 0.52 0.59 -0.36 0.00 0.00 -0.01 -0.05 -0.01 0.06 -0.00 0.00 -0.00 -0.01 -0.05 0.01 0.01 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 0.05 -0.02 0.02 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.04 0.03 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.09 -0.04 -0.01 0.00 -0.00 0.04 -0.05 0.12 -0.00 0.00 0.00 0.09 -0.01 0.08 0.00 -0.00 0.00 0.00 -0.04 -0.04 0.00 -0.00 -0.00 -0.05 0.01 0.04 0.00 -0.00 0.00 0.04 0.03 -0.03 0.01 0.00 -0.00 -0.02 0.04 0.04 0.00 -0.03 0.00 0.06 0.79 -0.07 -0.03 -0.05 0.01 -0.00 -0.03 0.00 -0.37 0.07 -0.04 0.34 0.02 0.04 0.01 -0.00 0.00 -0.18 0.06 -0.09 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.04 0.25 0.13 -0.18 0.01 0.00 -0.00 0.00 0.01 0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.00 -0.00 0.00 0.01 -0.04 -0.03 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.00 -0.03 -0.07 0.03 0.38 -0.29 0.03 0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.04 -0.01 0.03 0.03 0.01 -0.03 -0.04 0.05 0.52 0.33 -0.26 -0.10 0.42 -0.02 0.03 -0.04 0.06 -0.09 0.58 0.29 -0.41 0.03 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 -0.04 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.03 0.00 0.03 0.09 -0.04 -0.46 0.37 -0.02 -0.02 -0.00 0.00 0.01 0.00 0.05 -0.08 -0.00 -0.07 -0.07 0.00 0.00 -0.01 0.00 0.03 0.03 -0.02 -0.00 0.03 -0.01 0.02 -0.02 0.04 -0.04 0.35 0.17 -0.25 0.02 0.18 -0.07 0.12 0.01 0.00 0.02 0.11 -0.03 0.17 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 -0.12 -0.12 0.04 -0.01 -0.00 0.01 0.04 -0.16 -0.11 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.02 0.00 0.12 -0.19 -0.17 0.00 0.00 -0.02 -0.11 -0.02 0.12 0.02 -0.00 -0.02 -0.07 0.03 0.35 -0.29 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.06 0.10 0.01 0.08 0.08 -0.01 0.02 0.03 -0.01 -0.35 -0.21 0.16 0.06 -0.27 -0.00 0.01 -0.01 0.01 -0.02 0.15 0.07 -0.10 0.01 -0.33 0.13 -0.22 -0.05 -0.00 -0.06 -0.23 0.05 -0.35 0.00 0.00 -0.00 -0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.08 -0.02 0.03 -0.03 -0.00 -0.23 0.37 0.31 -0.00 -0.01 0.04 0.23 0.04 -0.25 0.02 -0.00 -0.01 -0.05 0.02 0.25 -0.21 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.18 -0.11 0.08 0.03 -0.14 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 -0.01 -0.03 0.01 -0.04 -0.05 -0.04 0.01 0.34 0.69 0.16 0.00 0.00 0.00 -0.01 -0.01 0.00 0.56 -0.06 -0.23 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.03 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 -0.02 0.00 -0.26 0.12 -0.19 -0.07 -0.00 -0.09 0.33 -0.09 0.48 -0.00 -0.00 -0.00 0.02 0.04 0.01 0.00 -0.01 -0.00 0.05 0.07 -0.04 0.03 -0.01 -0.01 -0.02 0.08 0.06 0.00 -0.01 0.01 -0.01 0.11 -0.03 0.03 -0.02 -0.01 -0.23 0.29 0.29 0.00 0.01 -0.05 -0.32 -0.06 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.07 0.12 0.03 0.10 0.10 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.03 0.02 -0.02 0.00 0.01 -0.01 0.02 0.14 0.00 0.17 -0.08 0.01 -0.12 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.00 0.14 0.13 -0.03 -0.02 -0.01 0.03 -0.05 0.16 0.11 -0.01 0.01 -0.01 0.02 -0.21 0.06 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.00 0.00 0.01 0.08 0.00 -0.09 -0.01 0.00 0.01 0.02 -0.01 -0.10 0.07 -0.01 -0.00 -0.01 -0.01 -0.05 0.06 -0.31 0.53 0.12 0.44 0.42 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 0.01 -0.02 -0.01 0.01 -0.00 0.08 -0.02 0.05 -0.42 -0.00 -0.48 -0.05 0.01 -0.08 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.08 -0.08 0.03 -0.01 -0.00 0.01 0.03 -0.09 -0.06 0.03 -0.03 0.04 -0.04 0.61 -0.17 -0.01 0.01 0.00 0.05 -0.11 -0.07 -0.00 -0.00 0.01 0.05 0.00 -0.06 -0.00 0.00 0.00 0.02 -0.01 -0.08 0.07 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.11 0.20 0.05 0.16 0.16 0.00 -0.01 -0.00 0.01 0.05 0.04 -0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.02 -0.04 0.11 0.06 -0.06 0.00 0.08 -0.03 0.06 -0.11 -0.00 -0.12 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.05 -0.01 0.46 0.40 -0.11 0.00 0.00 -0.01 -0.15 0.51 0.34 0.01 -0.01 0.01 -0.01 0.15 -0.04 -0.01 0.01 0.00 0.06 -0.11 -0.09 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.03 0.03 0.17 -0.13 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.12 -0.03 -0.10 -0.09 -0.00 0.00 0.01 0.01 -0.07 -0.04 0.02 0.01 -0.05 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.02 -0.00 -0.03 -0.00 0.02 0.00 -0.00 -0.00 -0.04 0.02 0.02 -0.00 0.00 0.00 0.04 -0.06 -0.05 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.09 0.02 -0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 -0.01 0.92 -0.04 0.21 -0.02 -0.00 -0.07 0.00 -0.00 -0.01 0.02 0.11 0.06 0.00 -0.10 0.10 -0.01 -0.00 0.01 0.08 0.07 -0.11 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.06 -0.01 -0.09 0.01 0.13 0.01 -0.08 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.05 0.07 0.06 -0.00 0.00 0.00 0.10 0.05 -0.05 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.04 0.65 -0.14 0.69 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.14 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.16 0.01 -0.05 -0.01 0.03 -0.05 0.02 0.02 0.78 -0.33 -0.42 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.07 0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.09 0.04 0.10 0.00 -0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 0.02 -0.01 0.14 -0.13 0.00 0.00 -0.00 -0.02 -0.02 0.03 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.15 0.20 0.05 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 0.02 -0.01 0.00 0.01 0.06 -0.09 -0.09 -0.00 -0.01 -0.00 0.05 0.03 -0.02 -0.00 -0.00 -0.00 0.07 0.03 0.08 -0.00 0.00 -0.00 0.02 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.13 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.04 0.02 0.00 -0.05 0.05 0.03 0.02 -0.04 -0.48 -0.42 0.67 0.02 0.09 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 0.16 -0.01 0.74 0.07 -0.45 -0.00 0.00 0.00 0.06 -0.02 -0.03 0.00 0.00 0.00 0.02 -0.03 -0.03 -0.00 0.01 0.00 -0.03 -0.02 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.09 0.02 -0.09 -0.04 -0.01 0.03 -0.08 0.01 -0.05 -0.00 0.00 -0.00 0.08 -0.00 0.02 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.07 -0.36 -0.19 0.00 0.05 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.14 0.19 0.05 0.00 -0.01 -0.03 -0.00 0.00 0.00 0.01 0.04 -0.00 -0.15 -0.01 0.09 0.01 -0.00 -0.01 -0.13 0.06 0.07 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.10 0.05 -0.04 0.00 -0.00 0.01 -0.07 -0.03 -0.08 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.14 -0.01 0.04 -0.00 -0.00 -0.02 0.00 -0.02 0.05 -0.04 -0.25 -0.11 -0.01 0.63 -0.60 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.04 -0.01 -0.45 0.62 0.16 0.01 -0.02 -0.09 -0.00 0.01 0.01 0.01 0.05 0.00 0.05 0.01 -0.03 -0.01 0.00 0.00 0.10 -0.04 -0.05 -0.02 -0.02 0.00 -0.07 0.08 0.08 -0.00 0.00 0.00 0.34 0.18 -0.15 0.01 0.00 0.01 -0.13 -0.06 -0.14 0.00 -0.00 0.00 -0.06 0.01 -0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.07 0.03 0.00 -0.18 0.17 -0.01 -0.01 0.01 0.11 0.10 -0.15 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.21 -0.01 0.30 0.03 -0.18 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 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.06 -0.01 0.14 0.73 0.40 -0.01 0.22 -0.24 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.18 -0.26 -0.07 -0.01 0.01 0.02 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.01 -0.04 -0.01 -0.31 0.42 0.41 0.00 -0.00 -0.00 0.48 0.25 -0.22 -0.01 -0.01 -0.01 0.15 0.06 0.16 0.01 -0.00 0.01 -0.10 0.02 -0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.03 0.00 0.00 -0.01 -0.06 -0.06 0.09 0.01 0.01 0.00 -0.00 0.01 0.00 0.07 -0.10 -0.03 -0.00 0.00 0.02 -0.01 0.02 0.01 0.10 0.84 -0.05 -0.18 -0.02 0.11 -0.01 0.00 0.01 0.16 -0.07 -0.09 0.00 -0.00 -0.00 -0.03 0.05 0.05 -0.00 0.02 0.01 -0.03 -0.02 0.01 0.01 -0.05 0.02 -0.23 -0.12 -0.24 -0.00 0.00 -0.01 0.07 -0.01 0.08 0.01 0.00 -0.01 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.10 -0.05 0.00 -0.06 0.06 0.00 0.00 -0.00 -0.05 -0.04 0.07 0.00 0.00 -0.00 -0.01 0.01 0.00 0.14 -0.20 -0.05 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 0.09 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.04 0.30 -0.46 -0.42 -0.00 -0.00 -0.00 0.53 0.31 -0.23 -0.00 -0.01 -0.00 0.05 0.02 0.06 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.04 0.04 -0.06 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.14 0.20 0.05 0.00 -0.01 -0.03 -0.00 0.01 0.00 0.03 0.38 -0.04 -0.06 -0.01 0.04 0.00 -0.00 -0.00 -0.05 0.02 0.02 0.01 0.00 -0.00 0.02 -0.02 -0.02 -0.00 -0.01 -0.00 -0.10 -0.06 0.05 -0.04 -0.04 -0.04 0.56 0.23 0.61 -0.00 0.00 -0.00 0.04 -0.01 0.05 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.09 0.08 -0.12 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.15 -0.43 -0.52 0.00 0.01 -0.00 0.02 0.01 -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 -0.01 0.03 0.03 -0.03 0.02 -0.02 -0.04 0.01 -0.03 0.54 -0.10 0.46 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.16 0.44 0.54 -0.00 -0.02 0.00 0.05 0.01 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.04 0.03 -0.02 0.01 -0.04 0.01 -0.02 0.52 -0.10 0.44 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.06 -0.05 0.07 -0.01 -0.05 0.08 0.96 -0.00 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.04 0.21 0.06 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 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.06 -0.02 -0.06 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.19 0.93 0.31 0.00 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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.03 0.00 -0.01 0.02 0.20 0.00 -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 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.04 0.04 -0.00 -0.01 0.07 0.05 0.68 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 0.01 -0.02 -0.00 0.04 -0.13 -0.65 -0.20 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.11 -0.00 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 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.04 0.03 -0.00 -0.01 0.07 0.06 0.71 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.01 0.03 0.02 -0.05 0.13 0.64 0.19 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 1 298.150 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 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 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 162.09508 2083.95191 3134.99239 3555.89402 0.99995 0.00951 0.00178 -0.0096 0.99855 0.05293 -0.00127 -0.05294 0.9986 asymmetric 1 0.04156 0.02763 0.02436 0.86602 0.57568 0.50754 578972.0 40.03 58.66 60.75 70.00 81.21 87.45 103.90 111.98 125.97 251.35 258.14 260.24 270.41 280.49 293.71 304.03 319.03 321.13 337.09 345.01 361.65 373.60 381.02 384.62 409.29 413.16 462.47 536.37 613.27 622.80 628.68 703.47 732.26 784.05 839.58 860.15 896.61 935.72 945.57 997.46 1007.92 1059.03 1089.16 1117.00 1134.89 1187.85 1252.08 1306.79 2290.22 2317.69 2327.02 2332.32 2345.23 2351.50 2378.53 2381.62 2389.98 4622.43 4674.54 4792.12 4871.48 4909.84 4970.34 4979.40 4999.31 5040.04 5046.27 5069.30 5095.26 5505.63 5507.95 5510.68 5511.81 5514.42 5516.62 0.220519 0.243346 0.244290 0.169027 -688.107054 -688.084227 -688.083283 -688.158546 152.702 76.776 158.405 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.519 150.924 70.814 85.728 1 0.593 1.984 5.979 2 0.594 1.981 5.221 3 0.595 1.980 5.152 4 0.595 1.978 4.872 5 0.596 1.975 4.578 6 0.597 1.973 4.432 7 0.598 1.967 4.092 8 0.599 1.964 3.945 9 0.601 1.958 3.714 10 0.627 1.874 2.384 11 0.629 1.868 2.334 12 0.630 1.866 2.319 13 0.633 1.856 2.248 14 0.636 1.847 2.180 15 0.640 1.834 2.095 16 0.643 1.824 2.032 17 0.648 1.808 1.945 18 0.649 1.806 1.933 19 0.654 1.788 1.846 20 0.657 1.780 1.804 21 0.663 1.760 1.721 22 0.668 1.746 1.664 23 0.671 1.737 1.630 24 0.672 1.733 1.613 25 0.683 1.702 1.507 26 0.684 1.698 1.491 27 0.707 1.632 1.303 28 0.744 1.528 1.068 29 0.788 1.413 0.871 30 0.794 1.399 0.849 31 0.797 1.390 0.836 32 0.845 1.275 0.686 33 0.864 1.230 0.636 34 0.900 1.151 0.555 35 0.940 1.067 0.479 36 0.956 1.036 0.453 0.179148e-77 -77.746788 -179.018594 0.483858e+24 23.684718 54.536079 0.128003e-91 -91.892778 -211.590942 1 0.744230e+01 0.871707 2.007180 2 0.507466e+01 0.705407 1.624260 3 0.489930e+01 0.690134 1.589092 4 0.424980e+01 0.628368 1.446872 5 0.365993e+01 0.563472 1.297443 6 0.339710e+01 0.531109 1.222923 7 0.285504e+01 0.455612 1.049085 8 0.264692e+01 0.422740 0.973395 9 0.234927e+01 0.370933 0.854105 10 0.115180e+01 0.061378 0.141329 11 0.111969e+01 0.049098 0.113052 12 0.111010e+01 0.045362 0.104450 13 0.106567e+01 0.027623 0.063605 14 0.102476e+01 0.010621 0.024456 15 0.975202e+00 -0.010905 -0.025110 16 0.939437e+00 -0.027132 -0.062474 17 0.891417e+00 -0.049919 -0.114943 18 0.885028e+00 -0.053043 -0.122137 19 0.839083e+00 -0.076195 -0.175445 20 0.817781e+00 -0.087363 -0.201161 21 0.775957e+00 -0.110162 -0.253658 22 0.748137e+00 -0.126019 -0.290169 23 0.731683e+00 -0.135677 -0.312408 24 0.723934e+00 -0.140301 -0.323056 25 0.674251e+00 -0.171179 -0.394154 26 0.666972e+00 -0.175892 -0.405007 27 0.584321e+00 -0.233348 -0.537304 28 0.487426e+00 -0.312091 -0.718616 29 0.409970e+00 -0.387248 -0.891671 30 0.401618e+00 -0.396187 -0.912254 31 0.396580e+00 -0.401669 -0.924878 32 0.339430e+00 -0.469250 -1.080488 33 0.320353e+00 -0.494371 -1.138331 34 0.289376e+00 -0.538538 -1.240029 35 0.260207e+00 -0.584681 -1.346277 36 0.250324e+00 -0.601497 -1.384999 0.345722e+10 9.538728 21.963732 1 0.795908e+01 0.900863 2.074314 2 0.559923e+01 0.748129 1.722630 3 0.542475e+01 0.734380 1.690971 4 0.477911e+01 0.679347 1.564254 5 0.419392e+01 0.622620 1.433636 6 0.393370e+01 0.594801 1.369581 7 0.339849e+01 0.531286 1.223331 8 0.319373e+01 0.504298 1.161188 9 0.290189e+01 0.462681 1.065362 10 0.175565e+01 0.244437 0.562838 11 0.172626e+01 0.237105 0.545955 12 0.171751e+01 0.234898 0.540874 13 0.167714e+01 0.224569 0.517089 14 0.164023e+01 0.214905 0.494838 15 0.159591e+01 0.203008 0.467444 16 0.156421e+01 0.194295 0.447381 17 0.152207e+01 0.182434 0.420070 18 0.151650e+01 0.180843 0.416406 19 0.147676e+01 0.169310 0.389851 20 0.145852e+01 0.163913 0.377424 21 0.142310e+01 0.153235 0.352836 22 0.139984e+01 0.146078 0.336357 23 0.138621e+01 0.141828 0.326570 24 0.137982e+01 0.139822 0.321952 25 0.133941e+01 0.126914 0.292231 26 0.133358e+01 0.125018 0.287865 27 0.126905e+01 0.103477 0.238265 28 0.119827e+01 0.078556 0.180881 29 0.114659e+01 0.059407 0.136790 30 0.114132e+01 0.057409 0.132189 31 0.113818e+01 0.056211 0.129432 32 0.110433e+01 0.043098 0.099237 33 0.109382e+01 0.038947 0.089679 34 0.107770e+01 0.032498 0.074830 35 0.106366e+01 0.026801 0.061712 36 0.105916e+01 0.024962 0.057478 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.172537e+07 6.236882 14.360952 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6482 3.4856 -0.8315 4.4557 -77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447 -14.9163 7.3867 7.5297 8.8888 2.0742 18.9447 -24.8913 72.2615 29.8750 9.8331 5.4642 -44.1382 26.7460 -22.5694 -12.3845 -0.0092 -1790.9756 -736.3185 -486.2496 115.5238 -6.9743 -3.2935 100.4169 22.9511 86.7956 -407.6373 -345.7082 -225.7464 71.2826 5.8546 25.7062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3275724 1.218E-9 1.22E-5 0.2205188 0.2433456 -688.0842268 -688.0832827 -688.1585458 8.9284249,-4.7240891,-4.2043358,14.2454253,8.2059721,2.5600835 C01 [X(H18O9)] 0.5100692 -0.0195095 1.6770478 -1.0575894 0.0467336 0.0520631 0.0687295 -0.6371512 -0.0705681 0.0334404 -0.0898935 -1.1221859 0.9181686 -0.1431624 -0.0994365 -0.1046027 0.3707418 0.0560572 -0.1062028 0.0631781 0.4378209 0.3911881 0.0202777 -0.0073199 -0.036299 0.2849116 0.0527604 0.015718 0.0468636 0.4175267 0.2956086 -0.0060446 0.0140928 0.0563966 0.379599 -0.0124567 0.0252232 -0.0065958 0.4068594 0.6619882 -0.092062 0.250491 -0.0472834 0.3698354 -0.0631998 0.2623736 -0.1019301 0.6506963 0.552732 -0.056868 -0.2526713 -0.0692012 0.3427398 0.0945693 -0.251773 0.0798763 0.8838746 -1.0565066 0.1187388 0.1712051 0.1216209 -1.0287622 0.1547396 0.1930116 0.1562571 -0.8509588 0.9041474 -0.1347907 -0.3281025 -0.1318827 0.4604825 0.0582856 -0.2919007 0.0632303 0.4997649 -1.0018051 -0.0357637 0.139033 -0.0220428 -1.1971491 -0.0460224 0.1248442 -0.0478381 -1.044354 0.892028 0.0094398 -0.0909324 0.0096284 0.4092583 -0.017564 -0.1448342 -0.0195741 0.3712332 0.3671396 -0.0093117 -0.0101474 -0.0209459 0.4233938 -0.031509 -0.0735727 -0.0284868 0.2886992 0.3657991 -0.0142785 -0.095489 -0.0148413 0.419366 -0.0416164 -0.0327234 -0.014334 0.909917 -1.2188449 -0.0294582 0.016053 -0.0171869 -0.9254345 -0.106219 0.0030152 -0.1034235 -1.0850959 0.4548283 0.2138118 0.0438235 0.1566621 0.7374111 0.1616375 0.035129 0.1910325 0.4789647 -0.785165 0.0063687 -0.0421973 -0.0422681 -1.1844985 -0.0566835 -0.0571138 -0.0506339 -1.1717075 0.332351 0.1138359 0.0372718 0.0868743 1.152223 0.1728399 0.0376158 0.1566552 0.4463785 -1.1258372 0.0056183 -0.0115027 -0.0262876 -0.6545215 -0.1001273 -0.0095739 -0.1205528 -1.0981411 0.4128391 -0.0395279 0.0238167 -0.0070149 0.2781271 -0.0062448 0.0325915 0.0396485 0.4027495 -0.9876681 0.1517237 0.0177687 0.1205245 -1.0368077 -0.1257316 0.0072243 -0.155992 -1.1441934 0.4076932 -0.1770866 -0.0721186 -0.1960031 0.8948778 0.4178697 -0.0788372 0.3922338 0.6563039 0.3531259 -0.0522532 0.0560297 -0.0113887 0.376072 -0.0112139 0.0734703 0.0371233 0.3566121 -1.0694958 0.1089032 -0.0937293 0.1144456 -1.1235662 -0.0814231 -0.0909437 -0.0807882 -1.1710458 0.8279311 0.1415037 0.2015838 0.1103013 0.3982226 0.0708451 0.2175699 0.1003247 0.5185506 0.4173732 -0.1420125 0.0831828 -0.1032294 0.6591681 -0.2688086 0.0621799 -0.3079851 0.6756314 -0.8774826 0.0540766 0.0745511 0.0738818 -1.0455737 0.0169595 0.0501276 -0.0086535 -1.1020191 0.3261423 -0.0217562 -0.0491428 -0.0105048 0.4769259 -0.208872 -0.062995 -0.2087022 0.9890236 0.2993109 -0.0366556 -0.0281766 -0.0580824 0.4001088 -0.0083038 0.0269359 0.0189599 0.3990951 100.3611192|-0.267873|96.5210121|-1.0276235|1.8759728|100.3852031 0.000000705 0.000009202 0.000020423 0.000005188 -0.000002473 -0.000009162 0.000001150 -0.000003727 -0.000010011 0.000003319 0.000001951 -0.000001799 0.000039810 -0.000007447 0.000002054 0.000026593 -0.000007382 -0.000023627 0.000014902 -0.000005573 -0.000001266 -0.000022421 0.000017733 -0.000002505 -0.000006077 -0.000009155 0.000010062 0.000024331 0.000011129 -0.000009604 -0.000000242 -0.000001481 -0.000006145 0.000004124 0.000002447 0.000003511 -0.000017349 -0.000007090 0.000007950 0.000020332 0.000004706 -0.000004166 -0.000044303 0.000022600 0.000006290 -0.000004446 -0.000020755 0.000000223 -0.000005165 -0.000004282 0.000014884 -0.000006889 0.000003022 -0.000002508 -0.000004778 -0.000005077 0.000008271 -0.000014788 0.000000409 -0.000012210 -0.000015886 0.000007142 -0.000005682 0.000013818 -0.000006152 0.000009834 -0.000014797 0.000014155 0.000006259 -0.000002768 -0.000004409 -0.000009936 0.000000537 0.000001429 -0.000001421 0.000003181 -0.000010070 0.000012200 0.000001919 -0.000000854 -0.000001919 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7362,1.721,2.6968;-.8134,1.3897,2.6562;-2.2592,.9702,3.0036;-2.7588,-1.2101,-.5854;-.682,-1.4653,.6387;-1.0963,-1.0318,-2.2493;2.23,-2.2954,-.1961;1.4424,-2.121,.3728;-1.7244,1.7665,-.1214;-.759,1.8627,-.2596;2.9924,-2.1512,.3777;-1.8294,1.8006,.8522;.0012,-1.7063,1.2985;.2856,-.8518,1.6817;-1.8497,-.891,-.6446;-1.8884,.0821,-.459;-.5892,-1.0315,-3.092;-.5074,-1.9621,-3.3348;1.0632,1.7963,-.3415;1.3784,1.0945,-.969;1.5533,2.5986,-.5589;1.8369,-.2017,-1.9872;1.0099,-.485,-2.434;2.0417,-.9382,-1.3703;.8267,.8187,2.1997;1.0312,1.224,1.3254;1.6091,.9443,2.7501; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7362,1.721,2.6968;-.8134,1.3897,2.6562;-2.2592,.9702,3.0036;-2.7588,-1.2101,-.5854;-.682,-1.4653,.6387;-1.0963,-1.0318,-2.2493;2.23,-2.2954,-.1961;1.4424,-2.121,.3728;-1.7244,1.7665,-.1214;-.759,1.8627,-.2596;2.9924,-2.1512,.3777;-1.8294,1.8006,.8522;.0012,-1.7063,1.2985;.2856,-.8518,1.6817;-1.8497,-.891,-.6446;-1.8884,.0821,-.459;-.5892,-1.0315,-3.092;-.5074,-1.9621,-3.3348;1.0632,1.7963,-.3415;1.3784,1.0945,-.969;1.5533,2.5986,-.5589;1.8369,-.2017,-1.9872;1.0099,-.485,-2.4339;2.0417,-.9382,-1.3703;.8267,.8187,2.1997;1.0312,1.224,1.3254;1.6091,.9443,2.7501; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF134 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.0958876361 27 27 27 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) -0.0248902919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981310 0.000000 0.965090 1.544991 0.000000 4.517708 4.588179 4.228963 0.000000 3.936905 3.498332 3.743193 2.424160 0.000000 5.696544 5.477881 5.740450 2.358821 2.949599 0.000000 6.342803 5.565791 6.407430 5.120284 3.141022 4.108077 0.000000 5.501371 4.756818 5.493463 4.404266 2.239153 3.808701 0.987116 0.000000 2.818591 2.947392 3.268927 3.185158 3.479777 3.571078 5.669384 5.038359 0.000000 3.116927 2.954434 3.700771 3.680645 3.447958 3.528517 5.121318 4.595152 0.979973 0.000000 6.536927 5.675682 6.649605 5.906696 3.746980 4.987123 0.965050 1.550285 6.151877 5.530863 0.000000 1.848598 2.110789 2.345766 3.463351 3.468171 4.263720 5.861348 5.129656 0.979913 1.544640 6.252350 0.000000 4.089040 3.477375 3.896206 3.378340 0.979935 3.774444 2.747436 1.762354 4.129711 3.967814 3.161120 3.981082 0.000000 3.426002 2.679890 3.397525 3.812697 1.549365 4.170691 3.064443 2.159205 3.761253 3.496920 3.273415 3.492391 0.978721 0.000000 4.242639 4.143731 4.115933 0.965314 1.827631 1.778294 4.337890 3.658631 2.711348 2.986680 5.106739 3.079845 2.804723 3.157974 0.000000 3.559191 3.545380 3.593828 1.563145 2.248328 2.252419 4.762685 4.079182 1.725639 2.117916 5.432317 2.162379 3.139793 3.190823 0.991409 0.000000 6.511673 6.241351 6.629627 3.319904 3.757039 0.983523 4.234590 4.161626 4.235776 4.053106 5.110862 5.011599 4.481177 4.856558 2.756483 3.140201 0.000000 7.173206 6.871690 7.200147 3.632240 4.008282 1.546158 4.178018 4.192018 5.070417 4.914157 5.105609 5.782465 4.668181 5.198751 3.191560 3.788970 0.965203 0.000000 4.132053 3.560001 4.786548 4.868860 3.826906 4.037480 4.257344 3.999909 2.796467 1.825276 4.452219 3.129319 4.010775 3.422120 3.974713 3.415313 4.276978 5.054935 0.000000 4.850897 4.246561 5.387881 4.751309 3.658299 3.504947 3.579714 3.484812 3.285946 2.379465 3.866981 3.755768 3.857874 3.465360 3.803687 3.457925 3.591536 4.300763 0.992751 0.000000 4.710703 4.171321 5.466139 5.753367 4.790273 4.801843 4.953904 4.811949 3.409890 2.445007 5.050670 3.751169 4.938790 4.304988 4.874922 4.264754 4.917842 5.722974 0.964939 1.568760 0.000000 6.197079 5.578363 6.561993 4.909406 3.851948 3.059639 2.783200 3.067373 4.476378 3.739664 3.275482 5.051130 4.053371 4.036112 3.983536 4.036591 2.792026 3.226587 2.701673 1.710928 3.156318 0.000000 6.223466 5.722617 6.509308 4.259730 3.642097 2.183776 3.126373 3.277359 4.230024 3.656251 3.822600 4.907603 4.054667 4.194957 3.397547 3.552740 1.813511 2.301180 3.096055 2.185624 3.649649 0.981767 0.000000 6.155063 5.457409 6.424213 4.871792 3.425331 3.260075 1.804556 2.190116 4.801893 4.113651 2.330483 5.236993 3.446209 3.522234 3.958717 4.161381 3.145574 3.377200 3.081105 2.175507 3.661376 0.982258 1.549605 0.000000 2.762164 1.795627 3.192470 4.972762 3.151115 5.188002 4.172180 3.515466 3.576845 3.106826 4.102478 3.136017 2.805225 1.830769 4.263312 3.870762 5.781896 6.335873 2.733043 3.228158 3.362425 4.426293 4.817034 4.160274 0.000000 3.128265 2.280567 3.702344 4.892807 3.261729 4.732093 4.017277 3.502199 3.159215 2.474827 4.017034 2.956232 3.106169 2.234234 4.080815 3.607168 5.217894 5.851126 1.762726 2.324103 2.390137 3.695294 4.129610 3.600405 0.985133 0.000000 3.434754 2.464952 3.876737 5.903030 3.938709 6.018132 4.422818 3.882685 4.475966 3.938273 4.138062 4.019827 3.423173 2.473680 5.182235 4.824361 6.547292 7.067735 3.253045 3.729269 3.699936 4.879283 5.410765 4.550673 0.964876 1.562745 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6277,-.2122,-.3335;3.0575,.5641,-.1459;3.6588,-.2741,-1.2961;.0037,-2.2366,-2.116;-.0338,.1566,-1.732;-1.7954,-1.9322,-.6211;-2.2455,2.1497,-.7309;-1.418,1.8199,-1.1561;1.5429,-1.8378,.6439;1.1126,-1.1821,1.2314;-2.0385,3.0457,-.438;2.3295,-1.3668,.2982;.0614,1.1281,-1.8185;.6949,1.3768,-1.1151;-.2258,-1.6304,-1.4007;.4506,-1.7762,-.6907;-2.6235,-2.0202,-.0979;-3.3366,-1.8833,-.7337;.301,.2155,2.0797;-.6682,.2615,1.8693;.3772,.2914,3.0387;-2.3045,.3305,1.3746;-2.4659,-.5112,.8956;-2.3196,1.015,.6703;1.7666,1.7181,.3294;1.2511,1.282,1.0467;1.9381,2.6206,.6246; 0.8660186 0.5756764 0.5075351 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327572442119 -688.327572442 1 6.859631891427e+02 -2.827529712160e+03 8.531573049115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT74.800S Sat Oct 1 11:49:10 2022 -19.13121 -19.12882 -19.12839 -19.12338 -19.12228 -19.12074 -19.11467 -19.11301 -19.11169 -1.02907 -1.02159 -1.01620 -1.01349 -1.00954 -1.00900 -0.99532 -0.99402 -0.99049 -0.54587 -0.54038 -0.53574 -0.53107 -0.52892 -0.52873 -0.52408 -0.52198 -0.52004 -0.43633 -0.43044 -0.42430 -0.40633 -0.40230 -0.39160 -0.38769 -0.38431 -0.36952 -0.33116 -0.32920 -0.32733 -0.32316 -0.32178 -0.31960 -0.31663 -0.31548 -0.31353 0.00345 0.03758 0.04359 0.05303 0.07328 0.07472 0.09567 0.10111 0.10459 0.11833 0.12584 0.13614 0.13991 0.14027 0.14445 0.14865 0.15437 0.16861 0.17113 0.17431 0.18000 0.19065 0.19928 0.20625 0.21853 0.22084 0.22167 0.22778 0.22902 0.23593 0.23933 0.24738 0.25695 0.25984 0.27129 0.27499 0.27809 0.28130 0.28635 0.29037 0.29365 0.29805 0.30093 0.30813 0.32252 0.35193 0.37687 0.41185 0.41971 0.42916 0.45523 0.46500 0.47778 0.48527 0.50390 0.51965 0.53005 0.54994 0.55395 0.56030 0.57086 0.58443 0.59094 0.59916 0.60231 0.61147 0.63071 0.63707 0.64536 0.66020 0.66956 0.69230 0.91698 0.94072 0.96216 0.96960 0.98067 0.99412 1.00656 1.01127 1.01396 1.02568 1.03868 1.04680 1.05795 1.06323 1.06741 1.07145 1.07747 1.08609 1.09023 1.09437 1.10039 1.10701 1.11116 1.12846 1.13805 1.14120 1.17810 1.21366 1.22480 1.24708 1.26599 1.27286 1.28433 1.29012 1.30162 1.30979 1.31719 1.32833 1.33675 1.35021 1.36795 1.37722 1.39373 1.41233 1.41833 1.42719 1.43285 1.46591 1.46757 1.49736 1.50619 1.52223 1.52842 1.56449 1.57676 1.59815 1.61195 1.62383 1.62955 1.63040 1.65755 1.67512 1.69184 1.72480 1.73937 1.74632 1.76379 1.77943 1.79430 1.80193 1.82657 1.85712 2.02272 2.02995 2.03599 2.04416 2.04669 2.05661 2.21984 2.24924 2.27165 2.30317 2.30812 2.32614 2.35128 2.35838 2.37815 2.41903 2.44597 2.46024 2.56134 2.57897 2.58719 2.59417 2.59796 2.61693 2.68893 2.69686 2.71113 2.71555 2.74085 2.75175 2.76862 2.78704 2.79791 2.81277 2.84972 2.86284 3.06370 3.06995 3.07654 3.08406 3.09567 3.10197 3.10606 3.11681 3.12428 3.12768 3.14041 3.14662 3.15591 3.16112 3.16613 3.18053 3.18963 3.19823 3.29046 3.30119 3.31183 3.31673 3.32215 3.33124 3.35078 3.35741 3.36825 3.68290 3.69608 3.70130 3.71831 3.72590 3.73587 3.73923 3.75602 3.75884 3.89697 3.90522 3.90936 3.91706 3.92607 3.93881 3.94431 3.94656 3.95567 5.00071 5.00860 5.01919 5.02453 5.03016 5.03644 5.04654 5.05668 5.07433 5.36127 5.37129 5.39033 5.41150 5.44234 5.45112 5.47164 5.48441 5.50696 5.64873 5.65647 5.66386 5.67090 5.68115 5.68715 5.73532 5.74190 5.75537 49.87137 49.88011 49.89833 49.90919 49.92097 49.93142 49.93680 49.95223 49.97453 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 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 -0.705303 0.386165 0.310356 0.333134 0.371529 0.409528 -0.737243 0.410111 -0.774700 0.385580 0.311620 0.391912 -0.761639 0.390022 -0.749078 0.427063 -0.731474 0.312047 -0.767599 0.420112 0.344850 -0.796718 0.402010 0.404620 -0.716600 0.387775 0.341920 -0.00000 2.6482 3.4856 -0.8315 4.4557 -77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447 -14.9163 7.3867 7.5297 8.8888 2.0742 18.9447 -24.8913 72.2614 29.8750 9.8331 5.4642 -44.1382 26.7460 -22.5694 -12.3845 -0.0093 -1790.9758 -736.3186 -486.2496 115.5238 -6.9743 -3.2935 100.4169 22.9511 86.7956 -407.6374 -345.7082 -225.7465 71.2826 5.8546 25.7062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3275724 RMSD=1.851e-09 Dipole=0.5100688,-0.0195092,1.6770478 Quadrupole=8.9284244,-4.7240897,-4.2043347,14.2454231,8.2059711,2.5600836 PG=C01 [X(H18O9)] 0 -1.736211664 1.7209748979 2.6967552802 0 -0.8134124064 1.3896661861 2.6561896797 0 -2.259208882 0.9701524567 3.0035750438 0 -2.758759702 -1.2101145458 -0.5854377797 0 -0.6820255205 -1.4653186909 0.63873523 0 -1.0962656928 -1.0318152256 -2.2492769563 0 2.2300102075 -2.2954309007 -0.1961186693 0 1.4423982412 -2.1209776479 0.3727671409 0 -1.7243969335 1.7664662196 -0.1214443183 0 -0.7589954971 1.8626587558 -0.25962907 0 2.9923802298 -2.1512390966 0.3777476281 0 -1.8294328568 1.8005791407 0.8522259676 0 0.0012427864 -1.7063366226 1.29852875 0 0.2856365671 -0.8518239701 1.6817044686 0 -1.8496513681 -0.8909759924 -0.6446259544 0 -1.8883939637 0.0821322134 -0.4590130477 0 -0.5892210422 -1.0315393195 -3.0920238835 0 -0.5073960899 -1.9621197766 -3.3348041235 0 1.0632344986 1.79632472 -0.3415484712 0 1.3784410815 1.0945318904 -0.9689931483 0 1.5533322101 2.598611198 -0.5589138409 0 1.8369334311 -0.2017180791 -1.9872248265 0 1.0098671632 -0.4850261705 -2.4339503838 0 2.0416923871 -0.9381637439 -1.3703348874 0 0.8266751335 0.8187129583 2.199679087 0 1.0311608917 1.2239939265 1.3253678323 0 1.6091457883 0.9442683768 2.7500987349 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7362,1.721,2.6968;-.8134,1.3897,2.6562;-2.2592,.9702,3.0036;-2.7588,-1.2101,-.5854;-.682,-1.4653,.6387;-1.0963,-1.0318,-2.2493;2.23,-2.2954,-.1961;1.4424,-2.121,.3728;-1.7244,1.7665,-.1214;-.759,1.8627,-.2596;2.9924,-2.1512,.3777;-1.8294,1.8006,.8522;.0012,-1.7063,1.2985;.2856,-.8518,1.6817;-1.8497,-.891,-.6446;-1.8884,.0821,-.459;-.5892,-1.0315,-3.092;-.5074,-1.9621,-3.3348;1.0632,1.7963,-.3415;1.3784,1.0945,-.969;1.5533,2.5986,-.5589;1.8369,-.2017,-1.9872;1.0099,-.485,-2.4339;2.0417,-.9382,-1.3703;.8267,.8187,2.1997;1.0312,1.224,1.3254;1.6091,.9443,2.7501; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF134 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.0958876361 27 27 27 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) -0.0248902919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981310 0.000000 0.965090 1.544991 0.000000 4.517708 4.588179 4.228963 0.000000 3.936905 3.498332 3.743193 2.424160 0.000000 5.696544 5.477881 5.740450 2.358821 2.949599 0.000000 6.342803 5.565791 6.407430 5.120284 3.141022 4.108077 0.000000 5.501371 4.756818 5.493463 4.404266 2.239153 3.808701 0.987116 0.000000 2.818591 2.947392 3.268927 3.185158 3.479777 3.571078 5.669384 5.038359 0.000000 3.116927 2.954434 3.700771 3.680645 3.447958 3.528517 5.121318 4.595152 0.979973 0.000000 6.536927 5.675682 6.649605 5.906696 3.746980 4.987123 0.965050 1.550285 6.151877 5.530863 0.000000 1.848598 2.110789 2.345766 3.463351 3.468171 4.263720 5.861348 5.129656 0.979913 1.544640 6.252350 0.000000 4.089040 3.477375 3.896206 3.378340 0.979935 3.774444 2.747436 1.762354 4.129711 3.967814 3.161120 3.981082 0.000000 3.426002 2.679890 3.397525 3.812697 1.549365 4.170691 3.064443 2.159205 3.761253 3.496920 3.273415 3.492391 0.978721 0.000000 4.242639 4.143731 4.115933 0.965314 1.827631 1.778294 4.337890 3.658631 2.711348 2.986680 5.106739 3.079845 2.804723 3.157974 0.000000 3.559191 3.545380 3.593828 1.563145 2.248328 2.252419 4.762685 4.079182 1.725639 2.117916 5.432317 2.162379 3.139793 3.190823 0.991409 0.000000 6.511673 6.241351 6.629627 3.319904 3.757039 0.983523 4.234590 4.161626 4.235776 4.053106 5.110862 5.011599 4.481177 4.856558 2.756483 3.140201 0.000000 7.173206 6.871690 7.200147 3.632240 4.008282 1.546158 4.178018 4.192018 5.070417 4.914157 5.105609 5.782465 4.668181 5.198751 3.191560 3.788970 0.965203 0.000000 4.132053 3.560001 4.786548 4.868860 3.826906 4.037480 4.257344 3.999909 2.796467 1.825276 4.452219 3.129319 4.010775 3.422120 3.974713 3.415313 4.276978 5.054935 0.000000 4.850897 4.246561 5.387881 4.751309 3.658299 3.504947 3.579714 3.484812 3.285946 2.379465 3.866981 3.755768 3.857874 3.465360 3.803687 3.457925 3.591536 4.300763 0.992751 0.000000 4.710703 4.171321 5.466139 5.753367 4.790273 4.801843 4.953904 4.811949 3.409890 2.445007 5.050670 3.751169 4.938790 4.304988 4.874922 4.264754 4.917842 5.722974 0.964939 1.568760 0.000000 6.197079 5.578363 6.561993 4.909406 3.851948 3.059639 2.783200 3.067373 4.476378 3.739664 3.275482 5.051130 4.053371 4.036112 3.983536 4.036591 2.792026 3.226587 2.701673 1.710928 3.156318 0.000000 6.223466 5.722617 6.509308 4.259730 3.642097 2.183776 3.126373 3.277359 4.230024 3.656251 3.822600 4.907603 4.054667 4.194957 3.397547 3.552740 1.813511 2.301180 3.096055 2.185624 3.649649 0.981767 0.000000 6.155063 5.457409 6.424213 4.871792 3.425331 3.260075 1.804556 2.190116 4.801893 4.113651 2.330483 5.236993 3.446209 3.522234 3.958717 4.161381 3.145574 3.377200 3.081105 2.175507 3.661376 0.982258 1.549605 0.000000 2.762164 1.795627 3.192470 4.972762 3.151115 5.188002 4.172180 3.515466 3.576845 3.106826 4.102478 3.136017 2.805225 1.830769 4.263312 3.870762 5.781896 6.335873 2.733043 3.228158 3.362425 4.426293 4.817034 4.160274 0.000000 3.128265 2.280567 3.702344 4.892807 3.261729 4.732093 4.017277 3.502199 3.159215 2.474827 4.017034 2.956232 3.106169 2.234234 4.080815 3.607168 5.217894 5.851126 1.762726 2.324103 2.390137 3.695294 4.129610 3.600405 0.985133 0.000000 3.434754 2.464952 3.876737 5.903030 3.938709 6.018132 4.422818 3.882685 4.475966 3.938273 4.138062 4.019827 3.423173 2.473680 5.182235 4.824361 6.547292 7.067735 3.253045 3.729269 3.699936 4.879283 5.410765 4.550673 0.964876 1.562745 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6277,-.2122,-.3335;3.0575,.5641,-.1459;3.6588,-.2741,-1.2961;.0037,-2.2366,-2.116;-.0338,.1566,-1.732;-1.7954,-1.9322,-.6211;-2.2455,2.1497,-.7309;-1.418,1.8199,-1.1561;1.5429,-1.8378,.6439;1.1126,-1.1821,1.2314;-2.0385,3.0457,-.438;2.3295,-1.3668,.2982;.0614,1.1281,-1.8185;.6949,1.3768,-1.1151;-.2258,-1.6304,-1.4007;.4506,-1.7762,-.6907;-2.6235,-2.0202,-.0979;-3.3366,-1.8833,-.7337;.301,.2155,2.0797;-.6682,.2615,1.8693;.3772,.2914,3.0387;-2.3045,.3305,1.3746;-2.4659,-.5112,.8956;-2.3196,1.015,.6703;1.7666,1.7181,.3294;1.2511,1.282,1.0467;1.9381,2.6206,.6246; 0.8660186 0.5756764 0.5075351 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327572442119 -688.327572442 1 6.859631891427e+02 -2.827529712160e+03 8.531573049115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.7461 160.06 0.0150 0.000 44 46 0.13754 45 46 0.67199 -688.042908106 2 Singlet-A 7.8365 158.21 0.0356 0.000 42 46 0.10018 43 46 -0.18141 44 46 0.64278 45 46 -0.11473 3 Singlet-A 7.8571 157.80 0.0458 0.000 43 46 0.65736 44 46 0.15842 45 46 -0.10947 4 Singlet-A 7.9303 156.34 0.0394 0.000 41 46 -0.10145 42 46 0.64143 42 47 0.18199 44 46 -0.12177 5 Singlet-A 7.9922 155.13 0.0400 0.000 41 46 0.66400 6 Singlet-A 8.0065 154.85 0.0485 0.000 39 46 -0.17779 40 46 0.63394 40 47 -0.16439 7 Singlet-A 8.0869 153.31 0.0496 0.000 39 46 0.65579 40 46 0.17254 8 Singlet-A 8.1566 152.01 0.1744 0.000 37 46 0.29953 38 46 0.60036 9 Singlet-A 8.1912 151.36 0.1846 0.000 37 46 0.60381 38 46 -0.30145 10 Singlet-A 8.8045 140.82 0.0096 0.000 42 46 -0.13060 42 47 0.31068 42 48 0.13626 42 50 0.12092 45 47 0.54240 11 Singlet-A 8.8331 140.36 0.0206 0.000 40 46 -0.11229 40 47 -0.12430 42 46 -0.13756 42 47 0.34264 42 48 0.10236 42 50 0.10760 43 47 0.26096 44 47 -0.33960 45 47 -0.26825 12 Singlet-A 8.8472 140.14 0.0198 0.000 41 48 0.16940 41 49 0.11239 42 46 -0.12308 42 47 0.27117 43 47 -0.10399 44 47 0.33177 44 48 -0.10955 45 48 0.36899 45 49 0.13974 13 Singlet-A 8.8720 139.75 0.0048 0.000 40 47 -0.14439 41 47 -0.10377 42 47 -0.18991 43 47 0.43962 45 47 0.28042 45 48 0.29795 14 Singlet-A 8.8893 139.48 0.0070 0.000 41 47 0.10586 42 47 0.13702 42 48 0.10671 43 47 0.30506 44 47 0.45093 44 48 0.10712 45 47 -0.10068 45 48 -0.29634 15 Singlet-A 8.9695 138.23 0.0087 0.000 40 47 -0.27976 41 47 0.10153 41 48 -0.15302 43 47 -0.27403 43 48 -0.16543 44 47 0.11186 44 48 0.41553 45 48 0.19192 16 Singlet-A 8.9898 137.92 0.0256 0.000 40 46 0.10982 40 47 0.39867 40 48 -0.15697 41 48 -0.15038 43 47 0.13804 43 48 0.22001 44 48 0.30609 45 47 -0.10305 45 48 0.21032 17 Singlet-A 9.0324 137.27 0.0157 0.000 40 47 -0.23191 40 48 0.18060 41 47 0.15241 43 48 0.56544 18 Singlet-A 9.0532 136.95 0.0174 0.000 41 46 -0.10005 41 47 0.37637 41 48 -0.26575 42 47 -0.11084 42 48 0.11581 44 48 -0.37208 45 48 0.22141 19 Singlet-A 9.0958 136.31 0.0096 0.000 38 47 0.10100 41 47 0.45302 41 48 0.36032 42 48 -0.16803 43 48 -0.14567 44 48 0.16509 20 Singlet-A 9.1588 135.37 0.0287 0.000 36 46 0.12383 37 47 0.13170 38 46 0.10189 38 48 -0.22078 39 47 0.34718 39 48 0.23847 41 48 0.12066 42 47 -0.11173 42 48 0.28833 43 49 -0.13154 44 49 -0.19640 PT3686.200S Sat Oct 1 11:56:53 2022 -19.13121 -19.12882 -19.12839 -19.12338 -19.12228 -19.12074 -19.11467 -19.11301 -19.11169 -1.02907 -1.02159 -1.01620 -1.01349 -1.00954 -1.00900 -0.99532 -0.99402 -0.99049 -0.54587 -0.54038 -0.53574 -0.53107 -0.52892 -0.52873 -0.52408 -0.52198 -0.52004 -0.43633 -0.43044 -0.42430 -0.40633 -0.40230 -0.39160 -0.38769 -0.38431 -0.36952 -0.33116 -0.32920 -0.32733 -0.32316 -0.32178 -0.31960 -0.31663 -0.31548 -0.31353 0.00345 0.03758 0.04359 0.05303 0.07328 0.07472 0.09567 0.10111 0.10459 0.11833 0.12584 0.13614 0.13991 0.14027 0.14445 0.14865 0.15437 0.16861 0.17113 0.17431 0.18000 0.19065 0.19928 0.20625 0.21853 0.22084 0.22167 0.22778 0.22902 0.23593 0.23933 0.24738 0.25695 0.25984 0.27129 0.27499 0.27809 0.28130 0.28635 0.29037 0.29365 0.29805 0.30093 0.30813 0.32252 0.35193 0.37687 0.41185 0.41971 0.42916 0.45523 0.46500 0.47778 0.48527 0.50390 0.51965 0.53005 0.54994 0.55395 0.56030 0.57086 0.58443 0.59094 0.59916 0.60231 0.61147 0.63071 0.63707 0.64536 0.66020 0.66956 0.69230 0.91698 0.94072 0.96216 0.96960 0.98067 0.99412 1.00656 1.01127 1.01396 1.02568 1.03868 1.04680 1.05795 1.06323 1.06741 1.07145 1.07747 1.08609 1.09023 1.09437 1.10039 1.10701 1.11116 1.12846 1.13805 1.14120 1.17810 1.21366 1.22480 1.24708 1.26599 1.27286 1.28433 1.29012 1.30162 1.30979 1.31719 1.32833 1.33675 1.35021 1.36795 1.37722 1.39373 1.41233 1.41833 1.42719 1.43285 1.46591 1.46757 1.49736 1.50619 1.52223 1.52842 1.56449 1.57676 1.59815 1.61195 1.62383 1.62955 1.63040 1.65755 1.67512 1.69184 1.72480 1.73937 1.74632 1.76379 1.77943 1.79430 1.80193 1.82657 1.85712 2.02272 2.02995 2.03599 2.04416 2.04669 2.05661 2.21984 2.24924 2.27165 2.30317 2.30812 2.32614 2.35128 2.35838 2.37815 2.41903 2.44597 2.46024 2.56134 2.57897 2.58719 2.59417 2.59796 2.61693 2.68893 2.69686 2.71113 2.71555 2.74085 2.75175 2.76862 2.78704 2.79791 2.81277 2.84972 2.86284 3.06370 3.06995 3.07654 3.08406 3.09567 3.10197 3.10606 3.11681 3.12428 3.12768 3.14041 3.14662 3.15591 3.16112 3.16613 3.18053 3.18963 3.19823 3.29046 3.30119 3.31183 3.31673 3.32215 3.33124 3.35078 3.35741 3.36825 3.68290 3.69608 3.70130 3.71831 3.72590 3.73587 3.73923 3.75602 3.75884 3.89697 3.90522 3.90936 3.91706 3.92607 3.93881 3.94431 3.94656 3.95567 5.00071 5.00860 5.01919 5.02453 5.03016 5.03644 5.04654 5.05668 5.07433 5.36127 5.37129 5.39033 5.41150 5.44234 5.45112 5.47164 5.48441 5.50696 5.64873 5.65647 5.66386 5.67090 5.68115 5.68715 5.73532 5.74190 5.75537 49.87137 49.88011 49.89833 49.90919 49.92097 49.93142 49.93680 49.95223 49.97453 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 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 -0.705303 0.386165 0.310356 0.333134 0.371529 0.409528 -0.737243 0.410111 -0.774700 0.385580 0.311620 0.391912 -0.761639 0.390022 -0.749078 0.427063 -0.731474 0.312047 -0.767599 0.420112 0.344850 -0.796718 0.402010 0.404620 -0.716600 0.387775 0.341920 0.00000 2.6482 3.4856 -0.8315 4.4557 -77.7378 -55.4348 -55.2918 8.8888 2.0742 18.9447 -14.9163 7.3867 7.5297 8.8888 2.0742 18.9447 -24.8913 72.2614 29.8750 9.8331 5.4642 -44.1382 26.7460 -22.5694 -12.3845 -0.0093 -1790.9758 -736.3186 -486.2496 115.5238 -6.9743 -3.2935 100.4169 22.9511 86.7956 -407.6374 -345.7082 -225.7465 71.2826 5.8546 25.7062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3275724 RMSD=1.851e-09 PG=C01 [X(H18O9)] 0 -1.736211664 1.7209748979 2.6967552802 0 -0.8134124064 1.3896661861 2.6561896797 0 -2.259208882 0.9701524567 3.0035750438 0 -2.758759702 -1.2101145458 -0.5854377797 0 -0.6820255205 -1.4653186909 0.63873523 0 -1.0962656928 -1.0318152256 -2.2492769563 0 2.2300102075 -2.2954309007 -0.1961186693 0 1.4423982412 -2.1209776479 0.3727671409 0 -1.7243969335 1.7664662196 -0.1214443183 0 -0.7589954971 1.8626587558 -0.25962907 0 2.9923802298 -2.1512390966 0.3777476281 0 -1.8294328568 1.8005791407 0.8522259676 0 0.0012427864 -1.7063366226 1.29852875 0 0.2856365671 -0.8518239701 1.6817044686 0 -1.8496513681 -0.8909759924 -0.6446259544 0 -1.8883939637 0.0821322134 -0.4590130477 0 -0.5892210422 -1.0315393195 -3.0920238835 0 -0.5073960899 -1.9621197766 -3.3348041235 0 1.0632344986 1.79632472 -0.3415484712 0 1.3784410815 1.0945318904 -0.9689931483 0 1.5533322101 2.598611198 -0.5589138409 0 1.8369334311 -0.2017180791 -1.9872248265 0 1.0098671632 -0.4850261705 -2.4339503838 0 2.0416923871 -0.9381637439 -1.3703348874 0 0.8266751335 0.8187129583 2.199679087 0 1.0311608917 1.2239939265 1.3253678323 0 1.6091457883 0.9442683768 2.7500987349 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7362,1.721,2.6968;-.8134,1.3897,2.6562;-2.2592,.9702,3.0036;-2.7588,-1.2101,-.5854;-.682,-1.4653,.6387;-1.0963,-1.0318,-2.2493;2.23,-2.2954,-.1961;1.4424,-2.121,.3728;-1.7244,1.7665,-.1214;-.759,1.8627,-.2596;2.9924,-2.1512,.3777;-1.8294,1.8006,.8522;.0012,-1.7063,1.2985;.2856,-.8518,1.6817;-1.8497,-.891,-.6446;-1.8884,.0821,-.459;-.5892,-1.0315,-3.092;-.5074,-1.9621,-3.3348;1.0632,1.7963,-.3415;1.3784,1.0945,-.969;1.5533,2.5986,-.5589;1.8369,-.2017,-1.9872;1.0099,-.485,-2.4339;2.0417,-.9382,-1.3703;.8267,.8187,2.1997;1.0312,1.224,1.3254;1.6091,.9443,2.7501; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF134 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 600.0958876361 27 27 27 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) -0.0248902919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981310 0.000000 0.965090 1.544991 0.000000 4.517708 4.588179 4.228963 0.000000 3.936905 3.498332 3.743193 2.424160 0.000000 5.696544 5.477881 5.740450 2.358821 2.949599 0.000000 6.342803 5.565791 6.407430 5.120284 3.141022 4.108077 0.000000 5.501371 4.756818 5.493463 4.404266 2.239153 3.808701 0.987116 0.000000 2.818591 2.947392 3.268927 3.185158 3.479777 3.571078 5.669384 5.038359 0.000000 3.116927 2.954434 3.700771 3.680645 3.447958 3.528517 5.121318 4.595152 0.979973 0.000000 6.536927 5.675682 6.649605 5.906696 3.746980 4.987123 0.965050 1.550285 6.151877 5.530863 0.000000 1.848598 2.110789 2.345766 3.463351 3.468171 4.263720 5.861348 5.129656 0.979913 1.544640 6.252350 0.000000 4.089040 3.477375 3.896206 3.378340 0.979935 3.774444 2.747436 1.762354 4.129711 3.967814 3.161120 3.981082 0.000000 3.426002 2.679890 3.397525 3.812697 1.549365 4.170691 3.064443 2.159205 3.761253 3.496920 3.273415 3.492391 0.978721 0.000000 4.242639 4.143731 4.115933 0.965314 1.827631 1.778294 4.337890 3.658631 2.711348 2.986680 5.106739 3.079845 2.804723 3.157974 0.000000 3.559191 3.545380 3.593828 1.563145 2.248328 2.252419 4.762685 4.079182 1.725639 2.117916 5.432317 2.162379 3.139793 3.190823 0.991409 0.000000 6.511673 6.241351 6.629627 3.319904 3.757039 0.983523 4.234590 4.161626 4.235776 4.053106 5.110862 5.011599 4.481177 4.856558 2.756483 3.140201 0.000000 7.173206 6.871690 7.200147 3.632240 4.008282 1.546158 4.178018 4.192018 5.070417 4.914157 5.105609 5.782465 4.668181 5.198751 3.191560 3.788970 0.965203 0.000000 4.132053 3.560001 4.786548 4.868860 3.826906 4.037480 4.257344 3.999909 2.796467 1.825276 4.452219 3.129319 4.010775 3.422120 3.974713 3.415313 4.276978 5.054935 0.000000 4.850897 4.246561 5.387881 4.751309 3.658299 3.504947 3.579714 3.484812 3.285946 2.379465 3.866981 3.755768 3.857874 3.465360 3.803687 3.457925 3.591536 4.300763 0.992751 0.000000 4.710703 4.171321 5.466139 5.753367 4.790273 4.801843 4.953904 4.811949 3.409890 2.445007 5.050670 3.751169 4.938790 4.304988 4.874922 4.264754 4.917842 5.722974 0.964939 1.568760 0.000000 6.197079 5.578363 6.561993 4.909406 3.851948 3.059639 2.783200 3.067373 4.476378 3.739664 3.275482 5.051130 4.053371 4.036112 3.983536 4.036591 2.792026 3.226587 2.701673 1.710928 3.156318 0.000000 6.223466 5.722617 6.509308 4.259730 3.642097 2.183776 3.126373 3.277359 4.230024 3.656251 3.822600 4.907603 4.054667 4.194957 3.397547 3.552740 1.813511 2.301180 3.096055 2.185624 3.649649 0.981767 0.000000 6.155063 5.457409 6.424213 4.871792 3.425331 3.260075 1.804556 2.190116 4.801893 4.113651 2.330483 5.236993 3.446209 3.522234 3.958717 4.161381 3.145574 3.377200 3.081105 2.175507 3.661376 0.982258 1.549605 0.000000 2.762164 1.795627 3.192470 4.972762 3.151115 5.188002 4.172180 3.515466 3.576845 3.106826 4.102478 3.136017 2.805225 1.830769 4.263312 3.870762 5.781896 6.335873 2.733043 3.228158 3.362425 4.426293 4.817034 4.160274 0.000000 3.128265 2.280567 3.702344 4.892807 3.261729 4.732093 4.017277 3.502199 3.159215 2.474827 4.017034 2.956232 3.106169 2.234234 4.080815 3.607168 5.217894 5.851126 1.762726 2.324103 2.390137 3.695294 4.129610 3.600405 0.985133 0.000000 3.434754 2.464952 3.876737 5.903030 3.938709 6.018132 4.422818 3.882685 4.475966 3.938273 4.138062 4.019827 3.423173 2.473680 5.182235 4.824361 6.547292 7.067735 3.253045 3.729269 3.699936 4.879283 5.410765 4.550673 0.964876 1.562745 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6277,-.2122,-.3335;3.0575,.5641,-.1459;3.6588,-.2741,-1.2961;.0037,-2.2366,-2.116;-.0338,.1566,-1.732;-1.7954,-1.9322,-.6211;-2.2455,2.1497,-.7309;-1.418,1.8199,-1.1561;1.5429,-1.8378,.6439;1.1126,-1.1821,1.2314;-2.0385,3.0457,-.438;2.3295,-1.3668,.2982;.0614,1.1281,-1.8185;.6949,1.3768,-1.1151;-.2258,-1.6304,-1.4007;.4506,-1.7762,-.6907;-2.6235,-2.0202,-.0979;-3.3366,-1.8833,-.7337;.301,.2155,2.0797;-.6682,.2615,1.8693;.3772,.2914,3.0387;-2.3045,.3305,1.3746;-2.4659,-.5112,.8956;-2.3196,1.015,.6703;1.7666,1.7181,.3294;1.2511,1.282,1.0467;1.9381,2.6206,.6246; 0.8660186 0.5756764 0.5075351 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= 513 RedAO= T EigKep= 1.25D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 561 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334680639700 -688.351648490950 -0.016967851250 -688.351721973039 -0.000073482089 -688.351735542420 -0.000013569381 -688.351743033045 -0.000007490625 -688.351743089643 -0.000000056599 -688.351743101915 -0.000000012271 -688.351743102181 -0.000000000266 -688.351743102 8 6.859027948541e+02 -2.827720872442e+03 8.533846888224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1114.800S Sat Oct 1 11:59:13 2022 -19.13096 -19.12846 -19.12812 -19.12321 -19.12213 -19.12049 -19.11452 -19.11293 -19.11147 -1.02819 -1.02068 -1.01526 -1.01247 -1.00847 -1.00793 -0.99426 -0.99298 -0.98942 -0.54490 -0.53931 -0.53474 -0.52997 -0.52781 -0.52751 -0.52311 -0.52091 -0.51898 -0.43628 -0.43051 -0.42438 -0.40647 -0.40252 -0.39182 -0.38782 -0.38450 -0.36973 -0.33140 -0.32940 -0.32752 -0.32341 -0.32193 -0.31985 -0.31687 -0.31569 -0.31376 0.00240 0.03637 0.04184 0.05129 0.07156 0.07339 0.09396 0.09987 0.10371 0.11689 0.12486 0.13539 0.13832 0.13929 0.14314 0.14632 0.15271 0.16712 0.16941 0.17152 0.17821 0.18764 0.19688 0.20315 0.21400 0.21673 0.21897 0.22080 0.22520 0.23275 0.23583 0.24354 0.25323 0.25669 0.26723 0.27129 0.27520 0.27800 0.28350 0.28484 0.28954 0.29567 0.29773 0.30543 0.31089 0.33692 0.35245 0.39799 0.40712 0.41458 0.43860 0.44444 0.45625 0.46693 0.48222 0.49389 0.49936 0.50986 0.52450 0.52578 0.53296 0.54072 0.54823 0.55141 0.55843 0.57148 0.57389 0.57449 0.58415 0.59765 0.60494 0.61243 0.61866 0.63660 0.63875 0.64659 0.65908 0.67762 0.68314 0.68815 0.70412 0.72663 0.73274 0.74043 0.76109 0.77595 0.79343 0.79705 0.80617 0.80780 0.81955 0.83836 0.84883 0.85469 0.85881 0.86798 0.87176 0.87908 0.88490 0.89433 0.90053 0.91043 0.91410 0.92126 0.92565 0.93756 0.94003 0.94925 0.95478 0.96374 0.97281 0.97798 0.99102 0.99944 1.01353 1.01446 1.02310 1.02484 1.04021 1.04400 1.04784 1.05361 1.05845 1.06604 1.07316 1.07380 1.08077 1.08412 1.09509 1.09922 1.10899 1.11501 1.12033 1.13228 1.14572 1.15726 1.16375 1.17318 1.17740 1.18961 1.20428 1.21192 1.23373 1.25456 1.25967 1.27022 1.28490 1.29676 1.30986 1.32062 1.32708 1.34149 1.34981 1.35082 1.35708 1.37449 1.38771 1.40229 1.41009 1.42551 1.42677 1.44832 1.46699 1.47643 1.48866 1.51214 1.52058 1.53233 1.55035 1.55380 1.56596 1.57400 1.58849 1.59704 1.60192 1.61200 1.63167 1.63464 1.64840 1.66619 1.68152 1.70616 1.75856 1.77605 1.77962 1.80619 1.84529 1.86910 1.88203 1.89318 1.92952 1.96318 2.01879 2.08189 2.09459 2.11665 2.13418 2.21207 2.22047 2.23462 2.24142 2.25828 2.27743 2.29052 2.31594 2.33673 2.38458 2.69110 2.70173 2.72035 2.72789 2.74160 2.74832 2.77054 2.77318 2.80201 2.80421 2.83946 2.85077 2.87026 2.89208 2.90641 2.92748 2.97828 2.99501 3.09593 3.10885 3.12171 3.13014 3.15841 3.16349 3.18148 3.19870 3.21389 3.23182 3.23610 3.26437 3.27545 3.28888 3.29419 3.31380 3.32811 3.33640 3.35826 3.36440 3.36671 3.37631 3.39176 3.41441 3.41856 3.42219 3.43110 3.44289 3.45242 3.47873 3.48125 3.49294 3.49575 3.50444 3.51416 3.53151 3.53362 3.54371 3.55378 3.56143 3.57950 3.58817 3.62127 3.62559 3.64288 3.78877 3.81400 3.81908 3.85451 3.86590 3.87647 3.93952 3.95593 3.99493 4.01779 4.02873 4.04157 4.05686 4.06130 4.07161 4.10557 4.12570 4.15006 4.15390 4.16536 4.18321 4.20476 4.21341 4.22068 4.24305 4.26459 4.29212 4.31736 4.33910 4.34497 4.34892 4.36455 4.37419 4.38477 4.40709 4.43092 4.63599 4.63950 4.64360 4.65012 4.65692 4.66387 4.75860 4.76174 4.76615 4.82905 4.83776 4.85681 4.87299 4.88160 4.89426 4.90138 4.90749 4.91033 5.01485 5.02341 5.02991 5.04185 5.04358 5.07664 5.12389 5.14785 5.15523 5.17036 5.18576 5.19076 5.21711 5.22887 5.24325 5.25575 5.27054 5.28085 5.28621 5.29191 5.29674 5.30527 5.32234 5.33295 5.33694 5.34012 5.35420 5.36376 5.37462 5.38720 5.39006 5.41262 5.42203 5.42401 5.43111 5.43672 5.45010 5.45993 5.46955 5.47528 5.48419 5.49119 5.54048 5.56399 5.57436 5.57874 5.58012 5.58880 5.59372 5.59974 5.59990 5.60743 5.61219 5.61679 5.64151 5.65524 5.68791 5.69876 5.70975 5.71894 5.73635 5.74997 5.76035 5.78279 5.81214 5.82431 5.87390 5.88879 5.92503 5.94581 5.96037 5.99185 6.93052 6.94345 6.94965 6.96028 6.96306 6.97971 6.98773 6.99922 7.00225 7.01267 7.03094 7.03523 7.06658 7.06785 7.09973 7.10584 7.13034 7.17243 14.35635 14.37064 14.37669 14.37913 14.38390 14.38718 14.38952 14.39143 14.39345 14.40013 14.41006 14.41481 14.42038 14.42525 14.43066 14.44237 14.45230 14.45861 14.45982 14.46191 14.46391 14.46917 14.48142 14.48805 14.49150 14.49908 14.51723 14.66757 14.67355 14.67925 14.68190 14.68555 14.68667 14.69069 14.69861 14.71129 15.04902 15.05483 15.06180 15.06533 15.06998 15.07354 15.07754 15.08257 15.08399 50.00825 50.00963 50.01988 50.03190 50.04182 50.04778 50.06014 50.09499 50.10111 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 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 -0.758235 0.449861 0.285675 0.298318 0.415257 0.492482 -0.795588 0.490969 -0.866494 0.430668 0.290095 0.428917 -0.852029 0.427866 -0.792362 0.507978 -0.792439 0.291333 -0.781108 0.487884 0.300898 -0.889130 0.448357 0.457489 -0.717817 0.437850 0.303306 -0.00000 2.5544 3.3016 -0.7357 4.2387 -76.3318 -54.9188 -54.7193 8.5228 2.0012 18.2959 -14.3418 7.0712 7.2707 8.5228 2.0012 18.2959 -23.8141 69.8323 29.1787 9.7581 4.7397 -42.1982 25.4805 -21.9644 -11.6686 0.3226 -1762.9314 -731.7041 -480.9654 108.7451 -5.6141 -3.3076 96.7351 21.5275 84.6514 -402.3146 -343.3265 -224.6025 68.6363 4.8475 24.8206 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3517431 RMSD=7.173e-09 Dipole=0.485846,0.0078466,1.5952786 Quadrupole=8.6298245,-4.5416462,-4.0881782,13.7322859,7.873012,2.4907545 PG=C01 [X(H18O9)] 0 -1.736211664 1.7209748979 2.6967552802 0 -0.8134124064 1.3896661861 2.6561896797 0 -2.259208882 0.9701524567 3.0035750438 0 -2.758759702 -1.2101145458 -0.5854377797 0 -0.6820255205 -1.4653186909 0.63873523 0 -1.0962656928 -1.0318152256 -2.2492769563 0 2.2300102075 -2.2954309007 -0.1961186693 0 1.4423982412 -2.1209776479 0.3727671409 0 -1.7243969335 1.7664662196 -0.1214443183 0 -0.7589954971 1.8626587558 -0.25962907 0 2.9923802298 -2.1512390966 0.3777476281 0 -1.8294328568 1.8005791407 0.8522259676 0 0.0012427864 -1.7063366226 1.29852875 0 0.2856365671 -0.8518239701 1.6817044686 0 -1.8496513681 -0.8909759924 -0.6446259544 0 -1.8883939637 0.0821322134 -0.4590130477 0 -0.5892210422 -1.0315393195 -3.0920238835 0 -0.5073960899 -1.9621197766 -3.3348041235 0 1.0632344986 1.79632472 -0.3415484712 0 1.3784410815 1.0945318904 -0.9689931483 0 1.5533322101 2.598611198 -0.5589138409 0 1.8369334311 -0.2017180791 -1.9872248265 0 1.0098671632 -0.4850261705 -2.4339503838 0 2.0416923871 -0.9381637439 -1.3703348874 0 0.8266751335 0.8187129583 2.199679087 0 1.0311608917 1.2239939265 1.3253678323 0 1.6091457883 0.9442683768 2.7500987349